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 2vhn_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKCKPTSPGR RHVVKVVNPE LHKGKPFAPL LEKNSKSGGR NNNGRITTRH DATA SEQUENCE IGGGHKQAYR IVDFKRNKDG IPAVVERLEY DPNRSANIAL VLYKDGERRY DATA SEQUENCE ILAPKGLKAG DQIQSGVDAA IKPGNTLPMR NIPVGSTVHN VEMKPGKGGQ DATA SEQUENCE LARSAGTYVQ IVARDGAYVT LRLRSGEMRK VEADCRATLG EVGNAEHMLR DATA SEQUENCE VLGKAGAARW RGVRPTVRGT AMNPVDHPHG GGEGRNFGKH PVTPWGVQTK DATA SEQUENCE GKKTRSNKRT DKFIVRRR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.095 176.094 0.001 0.000 1.182 3 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 3 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 4 K N -1.484 118.918 120.400 0.003 0.000 3.035 4 K HA 0.288 4.608 4.320 -0.000 0.000 0.186 4 K C 0.108 176.712 176.600 0.008 0.000 1.903 4 K CA 0.141 56.431 56.287 0.005 0.000 1.445 4 K CB 0.346 32.848 32.500 0.005 0.000 2.187 4 K HN 0.562 nan 8.250 nan 0.000 0.619 5 C N 2.083 121.390 119.300 0.011 0.000 2.325 5 C HA 0.547 5.007 4.460 -0.000 0.000 0.370 5 C C -0.072 174.924 174.990 0.011 0.000 1.217 5 C CA -0.652 58.376 59.018 0.016 0.000 2.254 5 C CB 1.066 28.824 27.740 0.029 0.000 2.282 5 C HN 0.347 nan 8.230 nan 0.000 0.564 6 K N 0.435 120.843 120.400 0.013 0.000 2.166 6 K HA 0.370 4.690 4.320 -0.000 0.000 0.245 6 K C -1.717 174.884 176.600 0.001 0.000 0.967 6 K CA -0.863 55.426 56.287 0.003 0.000 0.863 6 K CB 1.344 33.846 32.500 0.003 0.000 1.107 6 K HN 0.430 nan 8.250 nan 0.000 0.436 7 P HA 0.084 nan 4.420 nan 0.000 0.220 7 P C -0.783 176.498 177.300 -0.032 0.000 1.154 7 P CA 0.382 63.463 63.100 -0.031 0.000 0.837 7 P CB 0.606 32.277 31.700 -0.049 0.000 0.815 8 T N -1.273 113.256 114.554 -0.042 0.000 3.159 8 T HA 0.427 4.777 4.350 -0.000 0.000 0.343 8 T C -1.210 173.466 174.700 -0.041 0.000 1.364 8 T CA -0.778 61.300 62.100 -0.037 0.000 1.102 8 T CB 1.510 70.355 68.868 -0.038 0.000 1.263 8 T HN -0.042 nan 8.240 nan 0.000 0.477 9 S N 1.721 117.402 115.700 -0.031 0.000 2.745 9 S HA 0.649 5.119 4.470 -0.000 0.000 0.283 9 S C -2.984 171.601 174.600 -0.024 0.000 1.170 9 S CA -1.370 56.809 58.200 -0.034 0.000 1.119 9 S CB 0.511 63.693 63.200 -0.029 0.000 1.035 9 S HN 0.411 nan 8.310 nan 0.000 0.483 10 P HA 0.261 nan 4.420 nan 0.000 0.269 10 P C 1.250 178.546 177.300 -0.007 0.000 1.209 10 P CA -0.171 62.919 63.100 -0.016 0.000 0.776 10 P CB 0.438 32.128 31.700 -0.018 0.000 0.876 11 G N 1.982 110.780 108.800 -0.003 0.000 2.496 11 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.214 11 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.214 11 G C 0.098 175.007 174.900 0.015 0.000 1.234 11 G CA 0.312 45.414 45.100 0.004 0.000 0.807 11 G HN 0.622 nan 8.290 nan 0.000 0.543 12 R N -1.047 119.465 120.500 0.019 0.000 1.382 12 R HA -0.078 4.262 4.340 -0.000 0.000 0.416 12 R C -0.614 175.717 176.300 0.052 0.000 1.132 12 R CA -0.320 55.798 56.100 0.030 0.000 0.538 12 R CB -1.158 29.162 30.300 0.033 0.000 2.282 12 R HN 0.456 nan 8.270 nan 0.000 0.507 13 R N 2.977 123.502 120.500 0.043 0.000 2.486 13 R HA -0.108 4.232 4.340 -0.000 0.000 0.304 13 R C -0.035 176.321 176.300 0.092 0.000 0.913 13 R CA 0.618 56.752 56.100 0.057 0.000 1.124 13 R CB -0.174 30.145 30.300 0.032 0.000 0.891 13 R HN 0.394 nan 8.270 nan 0.000 0.410 14 H N 3.842 122.911 119.070 -0.002 0.000 3.901 14 H HA 0.056 4.612 4.556 -0.000 0.000 0.233 14 H C 0.651 175.978 175.328 -0.001 0.000 1.479 14 H CA 0.217 56.264 56.048 -0.001 0.000 1.555 14 H CB -0.123 29.638 29.762 -0.001 0.000 1.802 14 H HN 0.405 nan 8.280 nan 0.000 0.666 15 V N 3.445 123.306 119.914 -0.088 0.000 3.085 15 V HA -0.017 4.103 4.120 -0.000 0.000 0.245 15 V C 0.593 176.610 176.094 -0.129 0.000 1.114 15 V CA 1.222 63.473 62.300 -0.082 0.000 1.108 15 V CB 0.689 32.491 31.823 -0.036 0.000 0.798 15 V HN 0.662 nan 8.190 nan 0.000 0.471 16 V N -2.922 116.889 119.914 -0.171 0.000 3.845 16 V HA 0.541 4.661 4.120 -0.000 0.000 0.603 16 V C -0.508 175.501 176.094 -0.141 0.000 1.846 16 V CA -1.015 61.205 62.300 -0.133 0.000 2.544 16 V CB 0.126 31.904 31.823 -0.075 0.000 1.176 16 V HN 0.348 nan 8.190 nan 0.000 0.653 17 K N -0.054 120.207 120.400 -0.230 0.000 4.766 17 K HA 0.003 4.323 4.320 -0.000 0.000 0.384 17 K C -0.512 176.040 176.600 -0.080 0.000 1.097 17 K CA 1.066 57.262 56.287 -0.152 0.000 1.147 17 K CB -1.528 30.926 32.500 -0.075 0.000 1.603 17 K HN 1.945 nan 8.250 nan 0.000 0.421 18 V N -2.716 117.163 119.914 -0.059 0.000 3.258 18 V HA 0.915 5.035 4.120 -0.000 0.000 0.299 18 V C -0.106 176.079 176.094 0.150 0.000 1.376 18 V CA -0.756 61.569 62.300 0.041 0.000 1.063 18 V CB 2.653 34.483 31.823 0.010 0.000 1.103 18 V HN 0.090 nan 8.190 nan 0.000 0.451 19 V N 0.056 120.026 119.914 0.094 0.000 5.335 19 V HA 0.556 4.676 4.120 -0.000 0.000 0.307 19 V C -1.064 175.059 176.094 0.048 0.000 1.594 19 V CA -0.060 62.288 62.300 0.079 0.000 0.784 19 V CB 1.771 33.631 31.823 0.061 0.000 1.311 19 V HN 1.299 nan 8.190 nan 0.000 0.439 20 N N 0.894 119.614 118.700 0.033 0.000 2.399 20 N HA 0.571 5.311 4.740 -0.000 0.000 0.295 20 N C -2.676 172.843 175.510 0.015 0.000 1.048 20 N CA -1.563 51.499 53.050 0.021 0.000 0.886 20 N CB 1.859 40.354 38.487 0.014 0.000 1.185 20 N HN 0.112 nan 8.380 nan 0.000 0.487 21 P HA 0.148 nan 4.420 nan 0.000 0.224 21 P C -0.829 176.461 177.300 -0.017 0.000 1.190 21 P CA 0.641 63.740 63.100 -0.001 0.000 0.644 21 P CB 0.151 31.848 31.700 -0.004 0.000 0.895 22 E N -1.681 118.497 120.200 -0.036 0.000 3.231 22 E HA 0.096 4.446 4.350 -0.000 0.000 0.243 22 E C -1.912 174.624 176.600 -0.108 0.000 1.208 22 E CA -0.121 56.238 56.400 -0.069 0.000 0.544 22 E CB -1.643 28.013 29.700 -0.073 0.000 0.905 22 E HN 0.143 nan 8.360 nan 0.000 0.535 23 L N 0.924 122.092 121.223 -0.092 0.000 2.286 23 L HA 0.946 5.286 4.340 -0.000 0.000 0.265 23 L C -0.296 176.541 176.870 -0.055 0.000 1.012 23 L CA -0.608 54.182 54.840 -0.083 0.000 0.818 23 L CB 1.615 43.643 42.059 -0.051 0.000 1.337 23 L HN 0.450 nan 8.230 nan 0.000 0.438 24 H N -0.356 118.629 119.070 -0.141 0.000 2.974 24 H HA 0.350 4.906 4.556 -0.000 0.000 0.366 24 H C 0.091 175.388 175.328 -0.051 0.000 1.155 24 H CA -0.449 55.531 56.048 -0.114 0.000 1.186 24 H CB 2.350 32.015 29.762 -0.162 0.000 1.799 24 H HN 0.759 nan 8.280 nan 0.000 0.541 25 K N 2.573 122.691 120.400 -0.470 0.000 2.006 25 K HA -0.158 4.162 4.320 -0.000 0.000 0.233 25 K C 0.739 177.377 176.600 0.063 0.000 0.974 25 K CA 2.273 58.421 56.287 -0.232 0.000 1.058 25 K CB -0.742 31.535 32.500 -0.371 0.000 0.697 25 K HN 0.677 nan 8.250 nan 0.000 0.518 26 G N 0.095 109.028 108.800 0.222 0.000 2.696 26 G HA2 0.333 4.293 3.960 -0.000 0.000 0.329 26 G HA3 0.333 4.293 3.960 -0.000 0.000 0.329 26 G C -0.875 174.170 174.900 0.243 0.000 0.973 26 G CA -0.295 44.934 45.100 0.215 0.000 1.257 26 G HN 0.276 nan 8.290 nan 0.000 0.456 27 K N 2.601 123.126 120.400 0.208 0.000 2.895 27 K HA 0.234 4.554 4.320 -0.000 0.000 0.200 27 K C -1.854 174.889 176.600 0.238 0.000 1.133 27 K CA -0.893 55.520 56.287 0.209 0.000 1.060 27 K CB 1.588 34.176 32.500 0.147 0.000 0.735 27 K HN 0.195 nan 8.250 nan 0.000 0.451 28 P HA -0.225 nan 4.420 nan 0.000 0.214 28 P C 0.264 177.725 177.300 0.269 0.000 1.172 28 P CA 1.089 64.312 63.100 0.205 0.000 0.925 28 P CB -0.095 31.703 31.700 0.164 0.000 0.793 29 F N -1.128 118.855 119.950 0.055 0.000 2.543 29 F HA 0.464 4.991 4.527 -0.000 0.000 0.375 29 F C 1.016 176.867 175.800 0.085 0.000 1.075 29 F CA -1.403 56.633 58.000 0.061 0.000 1.225 29 F CB -0.586 38.445 39.000 0.052 0.000 1.099 29 F HN -0.047 nan 8.300 nan 0.000 0.561 30 A N 4.118 126.927 122.820 -0.018 0.000 2.063 30 A HA 0.297 4.617 4.320 -0.000 0.000 0.211 30 A C -1.394 176.134 177.584 -0.094 0.000 1.177 30 A CA -0.114 51.864 52.037 -0.098 0.000 0.759 30 A CB -1.666 17.317 19.000 -0.028 0.000 0.857 30 A HN 0.643 nan 8.150 nan 0.000 0.468 31 P HA 0.127 nan 4.420 nan 0.000 0.208 31 P C -0.435 176.866 177.300 0.001 0.000 1.341 31 P CA -0.074 63.054 63.100 0.047 0.000 1.235 31 P CB -1.289 30.499 31.700 0.147 0.000 1.764 32 L N -0.300 120.949 121.223 0.043 0.000 2.788 32 L HA -0.201 4.139 4.340 -0.000 0.000 0.337 32 L C 1.370 178.291 176.870 0.083 0.000 1.269 32 L CA 0.712 55.605 54.840 0.090 0.000 0.842 32 L CB -1.220 40.926 42.059 0.146 0.000 1.070 32 L HN 0.119 nan 8.230 nan 0.000 0.559 33 L N 0.699 122.003 121.223 0.134 0.000 2.522 33 L HA -0.018 4.322 4.340 -0.000 0.000 0.157 33 L C 1.724 178.624 176.870 0.050 0.000 1.397 33 L CA 1.171 56.101 54.840 0.150 0.000 2.938 33 L CB 0.101 42.323 42.059 0.271 0.000 2.913 33 L HN 1.143 nan 8.230 nan 0.000 0.949 34 E N -1.023 119.190 120.200 0.022 0.000 2.603 34 E HA 0.004 4.354 4.350 -0.000 0.000 0.224 34 E C -0.068 176.488 176.600 -0.072 0.000 0.896 34 E CA -0.136 56.252 56.400 -0.021 0.000 1.224 34 E CB -0.300 29.403 29.700 0.005 0.000 1.206 34 E HN 0.433 nan 8.360 nan 0.000 0.576 35 K N 2.194 122.534 120.400 -0.100 0.000 2.502 35 K HA 0.378 4.698 4.320 -0.000 0.000 0.244 35 K C -0.803 175.627 176.600 -0.283 0.000 1.249 35 K CA -0.523 55.673 56.287 -0.151 0.000 1.193 35 K CB -0.765 31.671 32.500 -0.106 0.000 1.674 35 K HN 0.031 nan 8.250 nan 0.000 0.302 36 N N -0.059 118.493 118.700 -0.245 0.000 2.405 36 N HA 0.156 4.896 4.740 -0.000 0.000 0.274 36 N C -1.442 173.959 175.510 -0.182 0.000 1.170 36 N CA -0.967 51.911 53.050 -0.287 0.000 0.848 36 N CB 1.642 39.870 38.487 -0.432 0.000 1.629 36 N HN 0.297 nan 8.380 nan 0.000 0.481 37 S N -0.763 114.841 115.700 -0.161 0.000 2.536 37 S HA 0.458 4.928 4.470 -0.000 0.000 0.298 37 S C 0.903 175.450 174.600 -0.088 0.000 1.083 37 S CA -0.638 57.498 58.200 -0.107 0.000 0.995 37 S CB 2.056 65.200 63.200 -0.094 0.000 1.058 37 S HN 0.713 nan 8.310 nan 0.000 0.488 38 K N 2.092 122.452 120.400 -0.066 0.000 1.998 38 K HA -0.099 4.221 4.320 -0.000 0.000 0.228 38 K C 0.416 176.982 176.600 -0.057 0.000 1.053 38 K CA 1.435 57.689 56.287 -0.054 0.000 0.988 38 K CB -1.185 31.287 32.500 -0.046 0.000 0.735 38 K HN 1.076 nan 8.250 nan 0.000 0.448 39 S N -0.445 115.221 115.700 -0.057 0.000 2.834 39 S HA -0.025 4.445 4.470 -0.000 0.000 0.854 39 S C 0.491 175.057 174.600 -0.056 0.000 0.853 39 S CA -0.136 58.031 58.200 -0.055 0.000 1.494 39 S CB -1.059 62.107 63.200 -0.057 0.000 1.072 39 S HN 0.843 nan 8.310 nan 0.000 0.310 40 G N 3.665 112.435 108.800 -0.049 0.000 2.781 40 G HA2 0.616 4.576 3.960 -0.000 0.000 0.157 40 G HA3 0.616 4.576 3.960 -0.000 0.000 0.157 40 G C 0.946 175.810 174.900 -0.060 0.000 1.823 40 G CA 0.917 45.987 45.100 -0.049 0.000 0.932 40 G HN 1.747 nan 8.290 nan 0.000 0.398 41 G N -1.788 106.985 108.800 -0.045 0.000 3.078 41 G HA2 0.369 4.329 3.960 -0.000 0.000 0.131 41 G HA3 0.369 4.329 3.960 -0.000 0.000 0.131 41 G C 0.556 175.441 174.900 -0.024 0.000 1.219 41 G CA 0.527 45.600 45.100 -0.045 0.000 1.319 41 G HN 0.576 nan 8.290 nan 0.000 0.653 42 R N 0.553 121.048 120.500 -0.009 0.000 2.122 42 R HA -0.216 4.124 4.340 -0.000 0.000 0.316 42 R C -0.257 176.036 176.300 -0.011 0.000 0.421 42 R CA 2.346 58.444 56.100 -0.004 0.000 2.035 42 R CB -0.447 29.858 30.300 0.008 0.000 0.480 42 R HN 0.788 nan 8.270 nan 0.000 0.728 43 N N -0.784 117.913 118.700 -0.006 0.000 2.926 43 N HA 0.184 4.924 4.740 -0.000 0.000 0.201 43 N C -1.184 174.327 175.510 0.003 0.000 1.419 43 N CA -0.401 52.645 53.050 -0.006 0.000 0.838 43 N CB 0.447 38.926 38.487 -0.012 0.000 1.534 43 N HN 0.383 nan 8.380 nan 0.000 0.569 44 N N 1.581 120.284 118.700 0.004 0.000 3.189 44 N HA 0.369 5.109 4.740 -0.000 0.000 0.204 44 N C -0.937 174.577 175.510 0.007 0.000 1.231 44 N CA 0.967 54.022 53.050 0.008 0.000 1.130 44 N CB 0.324 38.816 38.487 0.008 0.000 1.393 44 N HN 0.667 nan 8.380 nan 0.000 0.540 45 N N -2.505 116.198 118.700 0.006 0.000 5.627 45 N HA -0.041 4.699 4.740 -0.000 0.000 0.405 45 N C -0.492 175.021 175.510 0.005 0.000 1.700 45 N CA 0.505 53.558 53.050 0.005 0.000 2.288 45 N CB -1.039 37.452 38.487 0.008 0.000 0.616 45 N HN 0.269 nan 8.380 nan 0.000 0.510 46 G N 0.854 109.657 108.800 0.005 0.000 2.686 46 G HA2 0.350 4.310 3.960 -0.000 0.000 0.280 46 G HA3 0.350 4.310 3.960 -0.000 0.000 0.280 46 G C 0.364 175.268 174.900 0.006 0.000 0.666 46 G CA 0.808 45.911 45.100 0.005 0.000 2.114 46 G HN 0.744 nan 8.290 nan 0.000 0.553 47 R N -0.517 119.987 120.500 0.007 0.000 4.858 47 R HA -0.014 4.326 4.340 -0.000 0.000 0.240 47 R C 0.898 177.204 176.300 0.009 0.000 0.898 47 R CA -0.345 55.759 56.100 0.008 0.000 0.595 47 R CB -0.539 29.766 30.300 0.008 0.000 2.095 47 R HN 0.238 nan 8.270 nan 0.000 0.360 48 I N 0.391 120.967 120.570 0.010 0.000 5.825 48 I HA 0.037 4.207 4.170 -0.000 0.000 0.130 48 I C 1.870 177.996 176.117 0.014 0.000 1.093 48 I CA 0.677 61.984 61.300 0.012 0.000 1.332 48 I CB -0.249 37.758 38.000 0.011 0.000 1.366 48 I HN 0.498 nan 8.210 nan 0.000 0.614 49 T N -1.360 113.205 114.554 0.018 0.000 3.480 49 T HA 0.121 4.471 4.350 -0.000 0.000 0.229 49 T C -0.267 174.447 174.700 0.024 0.000 0.944 49 T CA 0.485 62.599 62.100 0.023 0.000 1.388 49 T CB 0.248 69.136 68.868 0.033 0.000 1.180 49 T HN 0.626 nan 8.240 nan 0.000 0.414 50 T N 2.559 117.131 114.554 0.030 0.000 0.544 50 T HA -0.026 4.324 4.350 -0.000 0.000 0.774 50 T C -1.030 173.680 174.700 0.018 0.000 0.992 50 T CA 0.187 62.302 62.100 0.025 0.000 4.075 50 T CB -0.309 68.570 68.868 0.018 0.000 2.302 50 T HN 1.015 nan 8.240 nan 0.000 0.398 51 R N 2.103 122.604 120.500 0.001 0.000 2.285 51 R HA -0.175 4.165 4.340 -0.000 0.000 0.230 51 R C 0.218 176.499 176.300 -0.032 0.000 1.312 51 R CA 1.765 57.828 56.100 -0.061 0.000 1.258 51 R CB -1.580 28.685 30.300 -0.059 0.000 3.350 51 R HN 0.918 nan 8.270 nan 0.000 0.303 52 H N 1.719 120.785 119.070 -0.008 0.000 2.211 52 H HA 0.675 5.231 4.556 -0.000 0.000 0.327 52 H C 1.277 176.589 175.328 -0.027 0.000 1.722 52 H CA -0.128 55.910 56.048 -0.017 0.000 1.437 52 H CB 0.213 29.966 29.762 -0.016 0.000 1.716 52 H HN 0.627 nan 8.280 nan 0.000 0.618 53 I N -2.507 118.140 120.570 0.130 0.000 9.278 53 I HA -0.139 4.031 4.170 -0.000 0.000 0.297 53 I C 0.713 176.785 176.117 -0.076 0.000 1.907 53 I CA 1.172 62.471 61.300 -0.001 0.000 2.024 53 I CB -1.572 36.424 38.000 -0.006 0.000 3.984 53 I HN 1.252 nan 8.210 nan 0.000 0.195 54 G N 0.773 109.488 108.800 -0.141 0.000 3.129 54 G HA2 0.456 4.416 3.960 -0.000 0.000 0.304 54 G HA3 0.456 4.416 3.960 -0.000 0.000 0.304 54 G C 0.272 175.074 174.900 -0.162 0.000 0.679 54 G CA 0.087 45.098 45.100 -0.148 0.000 0.812 54 G HN 2.610 nan 8.290 nan 0.000 0.409 55 G N 1.157 109.823 108.800 -0.223 0.000 5.005 55 G HA2 0.640 4.600 3.960 -0.000 0.000 0.222 55 G HA3 0.640 4.600 3.960 -0.000 0.000 0.222 55 G C 0.503 175.309 174.900 -0.157 0.000 1.437 55 G CA 0.740 45.741 45.100 -0.165 0.000 0.894 55 G HN 1.679 nan 8.290 nan 0.000 0.394 56 G N -0.711 108.003 108.800 -0.143 0.000 2.477 56 G HA2 0.607 4.567 3.960 -0.000 0.000 0.304 56 G HA3 0.607 4.567 3.960 -0.000 0.000 0.304 56 G C -0.497 174.469 174.900 0.110 0.000 1.175 56 G CA -0.480 44.592 45.100 -0.047 0.000 0.907 56 G HN 0.264 nan 8.290 nan 0.000 0.509 57 H N -0.704 118.364 119.070 -0.003 0.000 2.669 57 H HA 0.285 4.841 4.556 -0.000 0.000 0.318 57 H C 1.038 176.365 175.328 -0.002 0.000 1.429 57 H CA 0.291 56.341 56.048 0.004 0.000 1.460 57 H CB 1.799 31.576 29.762 0.026 0.000 1.784 57 H HN 0.686 nan 8.280 nan 0.000 0.750 58 K N -1.097 119.313 120.400 0.017 0.000 3.178 58 K HA -0.215 4.105 4.320 -0.000 0.000 0.341 58 K C -0.321 176.243 176.600 -0.060 0.000 0.691 58 K CA 1.309 57.593 56.287 -0.005 0.000 1.493 58 K CB -1.733 30.786 32.500 0.033 0.000 1.134 58 K HN 0.701 nan 8.250 nan 0.000 0.499 59 Q N 1.144 120.901 119.800 -0.072 0.000 2.616 59 Q HA 0.408 4.748 4.340 -0.000 0.000 0.269 59 Q C 0.767 176.722 176.000 -0.076 0.000 1.148 59 Q CA 0.454 56.208 55.803 -0.082 0.000 1.003 59 Q CB 0.754 29.448 28.738 -0.073 0.000 1.322 59 Q HN 0.758 nan 8.270 nan 0.000 0.518 60 A N -0.222 122.570 122.820 -0.047 0.000 2.697 60 A HA 0.234 4.554 4.320 -0.000 0.000 0.111 60 A C -1.290 176.320 177.584 0.044 0.000 1.504 60 A CA -0.197 51.833 52.037 -0.012 0.000 2.637 60 A CB -0.476 18.527 19.000 0.005 0.000 2.822 60 A HN 0.732 nan 8.150 nan 0.000 1.206 61 Y N 0.952 121.175 120.300 -0.129 0.000 2.618 61 Y HA -0.143 4.407 4.550 -0.000 0.000 0.111 61 Y C 1.321 177.123 175.900 -0.163 0.000 1.744 61 Y CA 1.652 59.660 58.100 -0.155 0.000 1.325 61 Y CB 0.049 38.404 38.460 -0.176 0.000 1.964 61 Y HN 0.637 nan 8.280 nan 0.000 0.274 62 R N 5.576 125.942 120.500 -0.224 0.000 2.453 62 R HA 0.101 4.441 4.340 -0.000 0.000 0.233 62 R C 1.472 177.560 176.300 -0.352 0.000 0.895 62 R CA 0.942 56.909 56.100 -0.221 0.000 1.028 62 R CB 0.069 30.269 30.300 -0.166 0.000 1.255 62 R HN 0.802 nan 8.270 nan 0.000 0.571 63 I N -0.278 119.966 120.570 -0.544 0.000 4.909 63 I HA -0.402 3.768 4.170 -0.000 0.000 0.038 63 I C 0.088 175.903 176.117 -0.502 0.000 0.635 63 I CA 1.516 62.372 61.300 -0.739 0.000 0.209 63 I CB -2.084 35.262 38.000 -1.090 0.000 0.322 63 I HN 0.011 nan 8.210 nan 0.000 0.152 64 V N -1.924 117.706 119.914 -0.474 0.000 3.218 64 V HA 0.773 4.893 4.120 -0.000 0.000 0.266 64 V C -0.747 175.212 176.094 -0.225 0.000 1.831 64 V CA -0.289 61.828 62.300 -0.305 0.000 0.997 64 V CB 1.111 32.797 31.823 -0.229 0.000 1.324 64 V HN 1.726 nan 8.190 nan 0.000 0.469 65 D N -0.824 119.408 120.400 -0.281 0.000 10.674 65 D HA 0.240 4.880 4.640 -0.000 0.000 0.307 65 D C -1.446 174.659 176.300 -0.325 0.000 3.169 65 D CA 0.224 54.115 54.000 -0.182 0.000 2.850 65 D CB -0.519 40.277 40.800 -0.006 0.000 1.258 65 D HN 0.771 nan 8.370 nan 0.000 0.961 66 F N 1.101 121.056 119.950 0.009 0.000 3.750 66 F HA 0.372 4.899 4.527 -0.000 0.000 0.327 66 F C 1.121 176.925 175.800 0.008 0.000 1.225 66 F CA -0.291 57.707 58.000 -0.003 0.000 0.928 66 F CB 0.134 39.127 39.000 -0.011 0.000 1.670 66 F HN 0.640 nan 8.300 nan 0.000 0.521 67 K N 0.878 121.422 120.400 0.240 0.000 10.523 67 K HA -0.385 3.935 4.320 -0.000 0.000 0.521 67 K C 0.281 176.937 176.600 0.093 0.000 0.393 67 K CA 2.064 58.423 56.287 0.121 0.000 1.930 67 K CB -1.178 31.388 32.500 0.110 0.000 0.780 67 K HN 0.529 nan 8.250 nan 0.000 1.177 68 R N 1.327 121.891 120.500 0.106 0.000 2.994 68 R HA -0.123 4.217 4.340 -0.000 0.000 0.267 68 R C -1.046 175.286 176.300 0.054 0.000 0.914 68 R CA 0.588 56.747 56.100 0.099 0.000 0.668 68 R CB -1.297 29.079 30.300 0.126 0.000 1.524 68 R HN 0.530 nan 8.270 nan 0.000 0.478 69 N N 0.990 119.705 118.700 0.025 0.000 2.322 69 N HA 0.022 4.762 4.740 -0.000 0.000 0.216 69 N C -0.111 175.370 175.510 -0.048 0.000 1.144 69 N CA 0.238 53.286 53.050 -0.003 0.000 0.830 69 N CB 0.548 39.034 38.487 -0.001 0.000 1.034 69 N HN 0.366 nan 8.380 nan 0.000 0.484 70 K N 0.720 121.067 120.400 -0.088 0.000 2.159 70 K HA 0.260 4.580 4.320 -0.000 0.000 0.266 70 K C -1.074 175.475 176.600 -0.085 0.000 0.975 70 K CA -0.376 55.798 56.287 -0.189 0.000 0.865 70 K CB 0.892 33.070 32.500 -0.537 0.000 1.087 70 K HN -0.136 nan 8.250 nan 0.000 0.446 71 D N 0.811 121.175 120.400 -0.061 0.000 2.781 71 D HA 0.302 4.941 4.640 -0.000 0.000 0.295 71 D C -0.258 176.044 176.300 0.004 0.000 1.143 71 D CA 0.121 54.121 54.000 0.000 0.000 1.076 71 D CB 1.019 41.822 40.800 0.004 0.000 1.444 71 D HN 0.629 nan 8.370 nan 0.000 0.567 72 G N -0.031 108.782 108.800 0.023 0.000 2.449 72 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.304 72 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.304 72 G C -0.140 174.780 174.900 0.034 0.000 0.962 72 G CA 0.861 45.975 45.100 0.024 0.000 0.943 72 G HN 0.324 nan 8.290 nan 0.000 0.514 73 I N -0.763 119.849 120.570 0.069 0.000 2.722 73 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 73 I C -2.430 173.816 176.117 0.216 0.000 1.267 73 I CA -2.439 58.929 61.300 0.113 0.000 1.036 73 I CB 2.828 40.864 38.000 0.060 0.000 1.281 73 I HN -0.126 nan 8.210 nan 0.000 0.423 74 P HA 0.631 nan 4.420 nan 0.000 0.289 74 P C -1.291 176.060 177.300 0.085 0.000 1.299 74 P CA -0.432 62.736 63.100 0.114 0.000 0.766 74 P CB 0.878 32.613 31.700 0.059 0.000 1.226 75 A N -1.191 121.583 122.820 -0.077 0.000 2.610 75 A HA 0.652 4.972 4.320 -0.000 0.000 0.291 75 A C -1.869 175.615 177.584 -0.167 0.000 1.086 75 A CA -0.482 51.391 52.037 -0.274 0.000 0.677 75 A CB 0.991 19.648 19.000 -0.571 0.000 1.278 75 A HN 0.215 nan 8.150 nan 0.000 0.414 76 V N 1.137 120.943 119.914 -0.182 0.000 2.509 76 V HA 0.288 4.408 4.120 -0.000 0.000 0.289 76 V C -0.305 175.719 176.094 -0.116 0.000 1.026 76 V CA -0.597 61.635 62.300 -0.112 0.000 0.872 76 V CB 1.327 33.102 31.823 -0.081 0.000 1.017 76 V HN 0.789 nan 8.190 nan 0.000 0.436 77 V N 4.582 124.440 119.914 -0.094 0.000 2.509 77 V HA 0.033 4.153 4.120 -0.000 0.000 0.297 77 V C 1.324 177.373 176.094 -0.075 0.000 1.014 77 V CA 0.669 62.920 62.300 -0.081 0.000 1.127 77 V CB 0.667 32.461 31.823 -0.049 0.000 0.925 77 V HN 0.941 nan 8.190 nan 0.000 0.480 78 E N 4.097 124.246 120.200 -0.085 0.000 2.444 78 E HA 0.270 4.620 4.350 -0.000 0.000 0.191 78 E C 0.125 176.653 176.600 -0.121 0.000 1.041 78 E CA -0.265 56.071 56.400 -0.107 0.000 0.883 78 E CB 0.348 29.978 29.700 -0.117 0.000 1.024 78 E HN 0.526 nan 8.360 nan 0.000 0.470 79 R N 0.022 120.501 120.500 -0.035 0.000 8.684 79 R HA -0.067 4.273 4.340 -0.000 0.000 0.243 79 R C -1.347 175.055 176.300 0.170 0.000 0.820 79 R CA 0.056 56.183 56.100 0.045 0.000 2.102 79 R CB -1.042 29.239 30.300 -0.032 0.000 1.134 79 R HN 0.038 nan 8.270 nan 0.000 1.028 80 L N 2.614 123.923 121.223 0.143 0.000 2.476 80 L HA 0.526 4.866 4.340 -0.000 0.000 0.255 80 L C 0.665 177.649 176.870 0.189 0.000 1.218 80 L CA -0.117 54.798 54.840 0.124 0.000 0.819 80 L CB 0.504 42.602 42.059 0.066 0.000 1.119 80 L HN 0.661 nan 8.230 nan 0.000 0.485 81 E N -1.091 119.191 120.200 0.137 0.000 2.413 81 E HA 0.292 4.642 4.350 -0.000 0.000 0.277 81 E C -1.744 174.988 176.600 0.219 0.000 0.958 81 E CA -0.762 55.710 56.400 0.120 0.000 0.779 81 E CB 2.400 32.124 29.700 0.040 0.000 1.278 81 E HN 0.340 nan 8.360 nan 0.000 0.456 82 Y N 1.877 122.195 120.300 0.031 0.000 2.319 82 Y HA 0.334 4.884 4.550 -0.000 0.000 0.328 82 Y C -0.778 175.172 175.900 0.083 0.000 1.133 82 Y CA -0.619 57.497 58.100 0.028 0.000 1.265 82 Y CB 0.898 39.334 38.460 -0.040 0.000 1.218 82 Y HN 0.410 nan 8.280 nan 0.000 0.508 83 D N 7.530 128.121 120.400 0.318 0.000 2.696 83 D HA 0.436 5.076 4.640 -0.000 0.000 0.251 83 D C -3.051 173.135 176.300 -0.189 0.000 1.188 83 D CA -2.135 51.919 54.000 0.090 0.000 0.876 83 D CB 2.559 43.489 40.800 0.216 0.000 1.334 83 D HN 0.234 nan 8.370 nan 0.000 0.540 84 P HA 0.439 nan 4.420 nan 0.000 0.287 84 P C -0.155 177.103 177.300 -0.070 0.000 1.296 84 P CA -0.364 62.563 63.100 -0.290 0.000 0.811 84 P CB 0.632 32.111 31.700 -0.368 0.000 1.211 85 N N -2.307 116.366 118.700 -0.045 0.000 2.805 85 N HA -0.257 4.483 4.740 -0.000 0.000 0.241 85 N C -0.009 175.516 175.510 0.025 0.000 1.007 85 N CA 1.147 54.192 53.050 -0.008 0.000 0.961 85 N CB -0.524 37.952 38.487 -0.019 0.000 1.121 85 N HN 0.419 nan 8.380 nan 0.000 0.600 86 R N 0.631 121.160 120.500 0.048 0.000 2.745 86 R HA 0.172 4.512 4.340 -0.000 0.000 0.290 86 R C -1.244 175.143 176.300 0.144 0.000 1.260 86 R CA -0.150 56.001 56.100 0.084 0.000 1.045 86 R CB 0.649 30.992 30.300 0.071 0.000 1.257 86 R HN 0.140 nan 8.270 nan 0.000 0.400 87 S N 2.499 118.306 115.700 0.178 0.000 2.528 87 S HA 0.644 5.114 4.470 -0.000 0.000 0.277 87 S C 0.693 175.369 174.600 0.126 0.000 1.297 87 S CA 0.360 58.706 58.200 0.243 0.000 1.052 87 S CB 1.754 65.079 63.200 0.209 0.000 0.917 87 S HN 0.886 nan 8.310 nan 0.000 0.492 88 A N 2.866 125.749 122.820 0.105 0.000 2.407 88 A HA 0.178 4.498 4.320 -0.000 0.000 0.220 88 A C 0.311 177.904 177.584 0.016 0.000 2.882 88 A CA -0.013 52.021 52.037 -0.004 0.000 1.564 88 A CB -1.769 17.260 19.000 0.049 0.000 0.204 88 A HN 1.006 nan 8.150 nan 0.000 0.548 89 N N -1.758 117.017 118.700 0.125 0.000 5.495 89 N HA -0.220 4.520 4.740 -0.000 0.000 0.335 89 N C 0.404 175.994 175.510 0.133 0.000 0.914 89 N CA 1.342 54.484 53.050 0.153 0.000 1.149 89 N CB -0.550 37.986 38.487 0.081 0.000 0.791 89 N HN 0.481 nan 8.380 nan 0.000 0.517 90 I N -0.796 119.846 120.570 0.120 0.000 4.239 90 I HA 0.239 4.409 4.170 -0.000 0.000 0.282 90 I C -0.744 175.399 176.117 0.043 0.000 1.112 90 I CA 0.795 62.171 61.300 0.127 0.000 1.324 90 I CB 0.431 38.578 38.000 0.245 0.000 1.786 90 I HN 0.874 nan 8.210 nan 0.000 0.427 91 A N 1.290 124.118 122.820 0.013 0.000 2.379 91 A HA -0.203 4.117 4.320 -0.000 0.000 0.665 91 A C 0.268 177.746 177.584 -0.177 0.000 0.178 91 A CA 0.603 52.618 52.037 -0.036 0.000 0.125 91 A CB -0.924 18.065 19.000 -0.019 0.000 3.856 91 A HN 0.449 nan 8.150 nan 0.000 0.531 92 L N 4.140 125.250 121.223 -0.190 0.000 1.886 92 L HA 0.363 4.703 4.340 -0.000 0.000 0.226 92 L C 1.198 177.924 176.870 -0.241 0.000 1.091 92 L CA 2.693 57.334 54.840 -0.331 0.000 0.799 92 L CB -0.755 41.226 42.059 -0.129 0.000 0.889 92 L HN 2.179 nan 8.230 nan 0.000 0.429 93 V N -0.673 119.142 119.914 -0.164 0.000 3.124 93 V HA -0.111 4.009 4.120 -0.000 0.000 0.452 93 V C -0.658 175.321 176.094 -0.192 0.000 0.682 93 V CA 0.275 62.462 62.300 -0.188 0.000 1.988 93 V CB -1.215 30.480 31.823 -0.212 0.000 2.464 93 V HN 0.671 nan 8.190 nan 0.000 0.493 94 L N 6.922 128.026 121.223 -0.198 0.000 2.346 94 L HA 0.871 5.211 4.340 -0.000 0.000 0.276 94 L C -0.439 176.312 176.870 -0.198 0.000 1.006 94 L CA -0.119 54.648 54.840 -0.123 0.000 0.817 94 L CB 1.733 43.763 42.059 -0.049 0.000 1.272 94 L HN 0.514 nan 8.230 nan 0.000 0.421 95 Y N 2.970 123.271 120.300 0.003 0.000 2.392 95 Y HA 0.383 4.933 4.550 -0.000 0.000 0.323 95 Y C 1.191 177.093 175.900 0.003 0.000 1.291 95 Y CA -0.584 57.518 58.100 0.004 0.000 1.345 95 Y CB 0.649 39.114 38.460 0.008 0.000 1.320 95 Y HN 0.495 nan 8.280 nan 0.000 0.518 96 K N 0.809 121.312 120.400 0.173 0.000 2.097 96 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 96 K C 1.350 177.994 176.600 0.074 0.000 1.049 96 K CA 1.656 57.997 56.287 0.089 0.000 0.933 96 K CB -0.578 31.963 32.500 0.068 0.000 0.717 96 K HN 0.865 nan 8.250 nan 0.000 0.442 97 D N -0.502 119.948 120.400 0.083 0.000 2.178 97 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 97 D C 0.856 177.185 176.300 0.048 0.000 0.980 97 D CA 1.321 55.350 54.000 0.049 0.000 0.842 97 D CB -0.259 40.557 40.800 0.028 0.000 0.948 97 D HN 0.217 nan 8.370 nan 0.000 0.472 98 G N 0.509 109.352 108.800 0.071 0.000 2.798 98 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.167 98 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.167 98 G C -0.662 174.278 174.900 0.067 0.000 1.082 98 G CA -0.059 45.077 45.100 0.059 0.000 0.905 98 G HN 0.621 nan 8.290 nan 0.000 0.514 99 E N 0.191 120.455 120.200 0.107 0.000 2.307 99 E HA 0.574 4.924 4.350 -0.000 0.000 0.280 99 E C -0.164 176.541 176.600 0.175 0.000 0.900 99 E CA -0.985 55.481 56.400 0.111 0.000 0.790 99 E CB 1.480 31.228 29.700 0.080 0.000 1.261 99 E HN 0.318 nan 8.360 nan 0.000 0.405 100 R N 2.479 123.058 120.500 0.132 0.000 2.532 100 R HA 0.576 4.916 4.340 -0.000 0.000 0.272 100 R C 0.173 176.578 176.300 0.175 0.000 1.032 100 R CA -0.269 55.910 56.100 0.133 0.000 1.089 100 R CB 1.259 31.608 30.300 0.082 0.000 1.098 100 R HN 0.514 nan 8.270 nan 0.000 0.526 101 R N 0.130 120.734 120.500 0.173 0.000 2.962 101 R HA 0.256 4.596 4.340 -0.000 0.000 0.256 101 R C -0.297 176.123 176.300 0.198 0.000 1.199 101 R CA -0.732 55.498 56.100 0.217 0.000 1.012 101 R CB 0.509 30.959 30.300 0.250 0.000 1.289 101 R HN 0.499 nan 8.270 nan 0.000 0.462 102 Y N 0.120 120.426 120.300 0.010 0.000 2.607 102 Y HA 0.394 4.944 4.550 -0.000 0.000 0.276 102 Y C 0.942 176.839 175.900 -0.005 0.000 1.117 102 Y CA 0.118 58.211 58.100 -0.012 0.000 1.273 102 Y CB 0.537 38.964 38.460 -0.055 0.000 1.282 102 Y HN 0.474 nan 8.280 nan 0.000 0.514 103 I N -0.150 120.499 120.570 0.131 0.000 9.216 103 I HA -0.297 3.873 4.170 -0.000 0.000 0.126 103 I C -1.125 175.039 176.117 0.078 0.000 1.867 103 I CA -0.305 61.044 61.300 0.082 0.000 2.042 103 I CB 0.064 38.084 38.000 0.032 0.000 3.973 103 I HN -0.156 nan 8.210 nan 0.000 0.171 104 L N 4.315 125.576 121.223 0.063 0.000 2.379 104 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 104 L C 0.579 177.470 176.870 0.036 0.000 1.084 104 L CA 0.038 54.907 54.840 0.048 0.000 0.802 104 L CB 1.343 43.399 42.059 -0.004 0.000 1.175 104 L HN 0.750 nan 8.230 nan 0.000 0.448 105 A N 4.647 127.495 122.820 0.046 0.000 2.910 105 A HA 0.544 4.864 4.320 -0.000 0.000 0.316 105 A C -2.251 175.369 177.584 0.059 0.000 1.493 105 A CA -1.237 50.825 52.037 0.042 0.000 1.150 105 A CB -0.467 18.551 19.000 0.029 0.000 1.159 105 A HN 0.418 nan 8.150 nan 0.000 0.526 106 P HA 0.149 nan 4.420 nan 0.000 0.286 106 P C 1.100 178.446 177.300 0.078 0.000 1.293 106 P CA -0.568 62.628 63.100 0.159 0.000 0.770 106 P CB 0.748 32.579 31.700 0.218 0.000 1.206 107 K N 0.623 121.065 120.400 0.069 0.000 1.998 107 K HA -0.032 4.288 4.320 -0.000 0.000 0.224 107 K C 1.315 177.946 176.600 0.052 0.000 1.006 107 K CA 1.636 57.955 56.287 0.053 0.000 1.051 107 K CB -1.457 31.076 32.500 0.055 0.000 0.803 107 K HN 0.627 nan 8.250 nan 0.000 0.450 108 G N 2.340 111.169 108.800 0.049 0.000 2.909 108 G HA2 0.265 4.225 3.960 -0.000 0.000 0.269 108 G HA3 0.265 4.225 3.960 -0.000 0.000 0.269 108 G C -0.373 174.551 174.900 0.039 0.000 0.726 108 G CA -0.108 45.019 45.100 0.046 0.000 2.082 108 G HN 0.036 nan 8.290 nan 0.000 0.588 109 L N 0.366 121.614 121.223 0.041 0.000 2.303 109 L HA 0.743 5.083 4.340 -0.000 0.000 0.266 109 L C 0.718 177.608 176.870 0.034 0.000 1.011 109 L CA -0.646 54.212 54.840 0.029 0.000 0.818 109 L CB 1.997 44.070 42.059 0.022 0.000 1.326 109 L HN 0.242 nan 8.230 nan 0.000 0.435 110 K N 0.073 120.486 120.400 0.020 0.000 2.901 110 K HA 0.131 4.451 4.320 -0.000 0.000 0.269 110 K C -0.014 176.586 176.600 0.001 0.000 2.867 110 K CA 0.558 56.859 56.287 0.023 0.000 1.551 110 K CB -0.223 32.301 32.500 0.040 0.000 3.095 110 K HN 0.454 nan 8.250 nan 0.000 0.353 111 A N 1.491 124.310 122.820 -0.003 0.000 2.840 111 A HA 0.505 4.825 4.320 -0.000 0.000 0.269 111 A C 1.034 178.604 177.584 -0.024 0.000 1.439 111 A CA 1.554 53.582 52.037 -0.014 0.000 1.083 111 A CB -0.863 18.132 19.000 -0.009 0.000 1.019 111 A HN 0.722 nan 8.150 nan 0.000 0.607 112 G N -0.019 108.761 108.800 -0.032 0.000 3.329 112 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 112 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 112 G C 0.244 175.120 174.900 -0.040 0.000 1.358 112 G CA 0.414 45.487 45.100 -0.044 0.000 0.856 112 G HN 0.961 nan 8.290 nan 0.000 0.551 113 D N -0.748 119.637 120.400 -0.025 0.000 4.837 113 D HA -0.164 4.476 4.640 -0.000 0.000 0.312 113 D C 1.203 177.490 176.300 -0.023 0.000 2.492 113 D CA 1.499 55.488 54.000 -0.018 0.000 1.081 113 D CB -0.723 40.070 40.800 -0.011 0.000 1.164 113 D HN 0.642 nan 8.370 nan 0.000 1.327 114 Q N -0.626 119.165 119.800 -0.014 0.000 1.822 114 Q HA 0.174 4.514 4.340 -0.000 0.000 0.251 114 Q C 0.335 176.324 176.000 -0.018 0.000 0.969 114 Q CA 1.072 56.869 55.803 -0.011 0.000 0.875 114 Q CB -0.085 28.652 28.738 -0.000 0.000 0.917 114 Q HN 0.590 nan 8.270 nan 0.000 0.428 115 I N 1.185 121.750 120.570 -0.007 0.000 8.141 115 I HA -0.290 3.880 4.170 -0.000 0.000 0.126 115 I C -0.706 175.417 176.117 0.009 0.000 1.794 115 I CA 0.708 62.004 61.300 -0.006 0.000 2.140 115 I CB -1.517 36.459 38.000 -0.040 0.000 3.671 115 I HN 0.351 nan 8.210 nan 0.000 0.200 116 Q N 3.881 123.706 119.800 0.042 0.000 2.275 116 Q HA 0.787 5.127 4.340 -0.000 0.000 0.266 116 Q C -0.305 175.748 176.000 0.089 0.000 1.002 116 Q CA -0.753 55.100 55.803 0.083 0.000 0.761 116 Q CB 2.108 30.889 28.738 0.070 0.000 1.255 116 Q HN 0.591 nan 8.270 nan 0.000 0.446 117 S N 1.630 117.408 115.700 0.130 0.000 2.606 117 S HA 0.805 5.274 4.470 -0.000 0.000 0.257 117 S C 0.679 175.317 174.600 0.065 0.000 1.327 117 S CA 0.114 58.373 58.200 0.097 0.000 0.984 117 S CB 0.768 64.038 63.200 0.117 0.000 0.941 117 S HN 1.436 nan 8.310 nan 0.000 0.576 118 G N -1.242 107.585 108.800 0.045 0.000 2.459 118 G HA2 0.140 4.100 3.960 -0.000 0.000 0.685 118 G HA3 0.140 4.100 3.960 -0.000 0.000 0.685 118 G C -0.878 174.036 174.900 0.023 0.000 1.303 118 G CA -0.666 44.452 45.100 0.030 0.000 0.907 118 G HN 1.054 nan 8.290 nan 0.000 0.632 119 V N 1.103 121.027 119.914 0.017 0.000 2.843 119 V HA 0.313 4.433 4.120 -0.000 0.000 0.305 119 V C 0.898 176.999 176.094 0.012 0.000 1.065 119 V CA 0.680 62.987 62.300 0.013 0.000 1.116 119 V CB 1.129 32.959 31.823 0.012 0.000 0.968 119 V HN 0.956 nan 8.190 nan 0.000 0.487 120 D N 1.892 122.296 120.400 0.007 0.000 3.163 120 D HA -0.120 4.520 4.640 -0.000 0.000 0.207 120 D C 0.092 176.398 176.300 0.010 0.000 1.209 120 D CA 1.406 55.410 54.000 0.006 0.000 0.905 120 D CB -0.346 40.457 40.800 0.005 0.000 0.832 120 D HN 1.015 nan 8.370 nan 0.000 0.387 121 A N 0.677 123.505 122.820 0.013 0.000 2.504 121 A HA 0.851 5.171 4.320 -0.000 0.000 0.285 121 A C -0.061 177.533 177.584 0.015 0.000 1.261 121 A CA -0.103 51.944 52.037 0.018 0.000 0.741 121 A CB 0.902 19.918 19.000 0.027 0.000 1.327 121 A HN 0.777 nan 8.150 nan 0.000 0.441 122 A N 0.467 123.297 122.820 0.017 0.000 2.513 122 A HA 0.228 4.548 4.320 -0.000 0.000 0.293 122 A C -0.109 177.482 177.584 0.011 0.000 1.260 122 A CA 0.431 52.476 52.037 0.014 0.000 1.059 122 A CB -1.658 17.351 19.000 0.016 0.000 0.913 122 A HN 0.649 nan 8.150 nan 0.000 0.542 123 I N 3.233 123.806 120.570 0.005 0.000 2.494 123 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 123 I C 0.905 177.021 176.117 -0.001 0.000 1.106 123 I CA 0.859 62.159 61.300 -0.000 0.000 1.369 123 I CB -0.062 37.933 38.000 -0.007 0.000 1.410 123 I HN 0.870 nan 8.210 nan 0.000 0.523 124 K N 5.943 126.344 120.400 0.002 0.000 1.710 124 K HA 0.558 4.878 4.320 -0.000 0.000 0.264 124 K C -2.468 174.134 176.600 0.004 0.000 0.680 124 K CA -0.637 55.651 56.287 0.002 0.000 0.412 124 K CB -0.048 32.456 32.500 0.006 0.000 2.242 124 K HN 0.000 nan 8.250 nan 0.000 0.759 125 P HA 0.174 nan 4.420 nan 0.000 0.252 125 P C 0.545 177.873 177.300 0.047 0.000 1.211 125 P CA 0.681 63.794 63.100 0.022 0.000 0.824 125 P CB 0.392 32.107 31.700 0.024 0.000 1.077 126 G N 0.132 108.954 108.800 0.038 0.000 2.935 126 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.157 126 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.157 126 G C 0.059 174.989 174.900 0.051 0.000 1.712 126 G CA -0.333 44.793 45.100 0.043 0.000 1.071 126 G HN 0.132 nan 8.290 nan 0.000 0.539 127 N N -0.391 118.333 118.700 0.041 0.000 2.345 127 N HA 0.127 4.867 4.740 -0.000 0.000 0.243 127 N C 0.341 175.885 175.510 0.057 0.000 1.246 127 N CA 0.360 53.443 53.050 0.054 0.000 0.863 127 N CB 0.341 38.864 38.487 0.061 0.000 1.096 127 N HN 0.301 nan 8.380 nan 0.000 0.446 128 T N 2.299 116.891 114.554 0.064 0.000 2.937 128 T HA 0.190 4.540 4.350 -0.000 0.000 0.316 128 T C -0.083 174.642 174.700 0.042 0.000 1.079 128 T CA 0.244 62.377 62.100 0.054 0.000 1.131 128 T CB 0.106 69.007 68.868 0.055 0.000 1.000 128 T HN 0.355 nan 8.240 nan 0.000 0.549 129 L N 4.653 125.893 121.223 0.028 0.000 2.596 129 L HA 0.410 4.750 4.340 -0.000 0.000 0.265 129 L C -2.687 174.186 176.870 0.006 0.000 0.962 129 L CA -2.217 52.633 54.840 0.017 0.000 0.891 129 L CB 2.095 44.161 42.059 0.012 0.000 1.248 129 L HN 0.389 nan 8.230 nan 0.000 0.410 130 P HA -0.045 nan 4.420 nan 0.000 0.261 130 P C 0.996 178.283 177.300 -0.022 0.000 1.158 130 P CA 0.271 63.369 63.100 -0.003 0.000 0.758 130 P CB 0.444 32.146 31.700 0.004 0.000 0.763 131 M N 2.636 122.217 119.600 -0.032 0.000 2.113 131 M HA -0.280 4.200 4.480 -0.000 0.000 0.255 131 M C 2.056 178.300 176.300 -0.093 0.000 1.073 131 M CA 2.205 57.469 55.300 -0.060 0.000 1.091 131 M CB -0.965 31.595 32.600 -0.066 0.000 1.309 131 M HN 0.466 nan 8.290 nan 0.000 0.407 132 R N 0.942 121.376 120.500 -0.109 0.000 2.196 132 R HA -0.222 4.118 4.340 -0.000 0.000 0.244 132 R C 1.364 177.593 176.300 -0.119 0.000 1.121 132 R CA 2.347 58.348 56.100 -0.164 0.000 0.930 132 R CB -0.504 29.748 30.300 -0.080 0.000 0.890 132 R HN 0.605 nan 8.270 nan 0.000 0.435 133 N N 0.287 118.949 118.700 -0.064 0.000 2.313 133 N HA -0.031 4.709 4.740 -0.000 0.000 0.207 133 N C 0.020 175.504 175.510 -0.042 0.000 1.141 133 N CA 0.151 53.174 53.050 -0.045 0.000 0.830 133 N CB 0.270 38.744 38.487 -0.022 0.000 1.008 133 N HN 0.175 nan 8.380 nan 0.000 0.481 134 I N 2.419 122.957 120.570 -0.054 0.000 2.325 134 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 134 I C -1.835 174.248 176.117 -0.056 0.000 1.019 134 I CA -1.881 59.391 61.300 -0.047 0.000 1.302 134 I CB 1.444 39.418 38.000 -0.044 0.000 1.401 134 I HN -0.098 nan 8.210 nan 0.000 0.485 135 P HA -0.063 nan 4.420 nan 0.000 0.327 135 P C 1.269 178.536 177.300 -0.054 0.000 1.414 135 P CA 0.174 63.246 63.100 -0.047 0.000 0.823 135 P CB 0.090 31.765 31.700 -0.040 0.000 1.899 136 V N -4.252 115.631 119.914 -0.051 0.000 3.284 136 V HA 0.005 4.125 4.120 -0.000 0.000 0.273 136 V C 1.136 177.190 176.094 -0.066 0.000 1.178 136 V CA 0.619 62.886 62.300 -0.055 0.000 1.177 136 V CB -2.294 29.499 31.823 -0.050 0.000 0.793 136 V HN 0.709 nan 8.190 nan 0.000 0.536 137 G N 1.790 110.549 108.800 -0.068 0.000 2.246 137 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.227 137 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.227 137 G C 0.582 175.424 174.900 -0.097 0.000 0.404 137 G CA 0.791 45.844 45.100 -0.079 0.000 1.034 137 G HN 1.229 nan 8.290 nan 0.000 0.425 138 S N -0.011 115.620 115.700 -0.115 0.000 2.539 138 S HA 0.401 4.871 4.470 -0.000 0.000 0.221 138 S C 0.631 175.099 174.600 -0.219 0.000 0.987 138 S CA 0.590 58.701 58.200 -0.148 0.000 0.929 138 S CB 0.776 63.895 63.200 -0.135 0.000 0.832 138 S HN 1.083 nan 8.310 nan 0.000 0.492 139 T N 1.247 115.682 114.554 -0.199 0.000 3.483 139 T HA 0.554 4.904 4.350 -0.000 0.000 0.329 139 T C 0.183 174.787 174.700 -0.160 0.000 1.014 139 T CA -0.710 61.236 62.100 -0.256 0.000 1.056 139 T CB 1.620 70.308 68.868 -0.301 0.000 1.090 139 T HN 0.048 nan 8.240 nan 0.000 0.460 140 V N -0.085 119.748 119.914 -0.134 0.000 5.707 140 V HA 0.780 4.900 4.120 -0.000 0.000 0.154 140 V C 0.023 176.122 176.094 0.009 0.000 1.079 140 V CA -0.285 61.983 62.300 -0.052 0.000 1.339 140 V CB -0.024 31.782 31.823 -0.028 0.000 2.372 140 V HN 0.972 nan 8.190 nan 0.000 0.319 141 H N 0.354 119.414 119.070 -0.017 0.000 2.896 141 H HA 0.089 4.645 4.556 -0.000 0.000 0.237 141 H C -0.854 174.451 175.328 -0.039 0.000 1.374 141 H CA -0.542 55.501 56.048 -0.008 0.000 1.224 141 H CB -0.121 29.643 29.762 0.004 0.000 1.789 141 H HN 0.830 nan 8.280 nan 0.000 0.411 142 N N 1.626 120.410 118.700 0.140 0.000 2.408 142 N HA -0.087 4.653 4.740 -0.000 0.000 0.272 142 N C 0.475 175.910 175.510 -0.125 0.000 1.249 142 N CA 1.198 54.179 53.050 -0.115 0.000 1.017 142 N CB -1.080 37.219 38.487 -0.312 0.000 1.289 142 N HN 0.343 nan 8.380 nan 0.000 0.535 143 V N 1.041 120.913 119.914 -0.070 0.000 4.031 143 V HA 0.143 4.263 4.120 -0.000 0.000 0.263 143 V C 0.823 176.863 176.094 -0.090 0.000 0.872 143 V CA 0.070 62.336 62.300 -0.057 0.000 0.854 143 V CB -0.251 31.553 31.823 -0.033 0.000 1.183 143 V HN 0.572 nan 8.190 nan 0.000 0.390 144 E N -0.652 119.513 120.200 -0.059 0.000 2.294 144 E HA 0.302 4.652 4.350 -0.000 0.000 0.272 144 E C 0.433 177.014 176.600 -0.032 0.000 0.896 144 E CA -0.568 55.801 56.400 -0.053 0.000 0.802 144 E CB 1.666 31.347 29.700 -0.032 0.000 1.267 144 E HN 0.400 nan 8.360 nan 0.000 0.406 145 M N 1.029 120.609 119.600 -0.032 0.000 2.202 145 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 145 M C 0.269 176.566 176.300 -0.005 0.000 1.063 145 M CA 1.756 57.045 55.300 -0.017 0.000 1.097 145 M CB -1.080 31.511 32.600 -0.015 0.000 1.382 145 M HN 0.309 nan 8.290 nan 0.000 0.413 146 K N -0.954 119.443 120.400 -0.004 0.000 2.508 146 K HA 0.297 4.617 4.320 -0.000 0.000 0.260 146 K C -1.916 174.688 176.600 0.007 0.000 0.949 146 K CA -1.784 54.506 56.287 0.005 0.000 0.834 146 K CB 2.208 34.712 32.500 0.006 0.000 1.365 146 K HN -0.317 nan 8.250 nan 0.000 0.437 147 P HA -0.261 nan 4.420 nan 0.000 0.219 147 P C 0.654 177.962 177.300 0.014 0.000 1.151 147 P CA 1.869 64.979 63.100 0.017 0.000 0.850 147 P CB 0.275 31.987 31.700 0.020 0.000 0.784 148 G N -2.639 106.169 108.800 0.013 0.000 3.443 148 G HA2 0.067 4.027 3.960 -0.000 0.000 0.252 148 G HA3 0.067 4.027 3.960 -0.000 0.000 0.252 148 G C 1.148 176.060 174.900 0.021 0.000 1.015 148 G CA -0.207 44.903 45.100 0.017 0.000 0.891 148 G HN 0.099 nan 8.290 nan 0.000 0.510 149 K N 0.432 120.841 120.400 0.015 0.000 1.998 149 K HA 0.186 4.506 4.320 -0.000 0.000 0.224 149 K C 1.565 178.180 176.600 0.025 0.000 1.006 149 K CA 1.787 58.084 56.287 0.018 0.000 1.051 149 K CB -0.368 32.132 32.500 0.000 0.000 0.803 149 K HN 0.447 nan 8.250 nan 0.000 0.450 150 G N -1.692 107.098 108.800 -0.016 0.000 2.200 150 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.145 150 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.145 150 G C 0.502 175.249 174.900 -0.255 0.000 1.021 150 G CA 0.417 45.485 45.100 -0.054 0.000 0.720 150 G HN 0.621 nan 8.290 nan 0.000 0.494 151 G N -1.131 107.534 108.800 -0.224 0.000 2.648 151 G HA2 0.361 4.321 3.960 -0.000 0.000 0.217 151 G HA3 0.361 4.321 3.960 -0.000 0.000 0.217 151 G C 0.907 175.567 174.900 -0.400 0.000 1.386 151 G CA 1.851 46.747 45.100 -0.339 0.000 0.920 151 G HN 0.773 nan 8.290 nan 0.000 0.540 152 Q N -1.041 118.638 119.800 -0.202 0.000 1.802 152 Q HA -0.275 4.065 4.340 -0.000 0.000 0.387 152 Q C 0.853 176.771 176.000 -0.137 0.000 0.822 152 Q CA 1.756 57.471 55.803 -0.146 0.000 0.840 152 Q CB -1.487 27.172 28.738 -0.131 0.000 3.553 152 Q HN 0.824 nan 8.270 nan 0.000 0.735 153 L N -0.120 121.035 121.223 -0.112 0.000 2.701 153 L HA 0.639 4.979 4.340 -0.000 0.000 0.237 153 L C 1.052 177.896 176.870 -0.043 0.000 1.204 153 L CA 0.593 55.404 54.840 -0.048 0.000 1.109 153 L CB 0.183 42.245 42.059 0.005 0.000 1.409 153 L HN 0.583 nan 8.230 nan 0.000 0.428 154 A N 1.566 124.333 122.820 -0.087 0.000 2.186 154 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 154 A C 1.704 179.341 177.584 0.088 0.000 1.159 154 A CA 0.553 52.591 52.037 0.001 0.000 0.680 154 A CB -0.373 18.756 19.000 0.215 0.000 0.787 154 A HN 0.657 nan 8.150 nan 0.000 0.467 155 R N 0.850 121.389 120.500 0.066 0.000 4.860 155 R HA 0.149 4.489 4.340 -0.000 0.000 0.191 155 R C 0.970 177.314 176.300 0.072 0.000 1.936 155 R CA 0.292 56.431 56.100 0.065 0.000 1.609 155 R CB -1.879 28.447 30.300 0.044 0.000 1.392 155 R HN 0.339 nan 8.270 nan 0.000 0.844 156 S N 0.111 115.875 115.700 0.107 0.000 2.571 156 S HA -0.058 4.412 4.470 -0.000 0.000 0.245 156 S C 0.817 175.435 174.600 0.031 0.000 0.976 156 S CA 0.749 59.044 58.200 0.159 0.000 0.954 156 S CB -0.175 63.155 63.200 0.216 0.000 0.756 156 S HN 0.527 nan 8.310 nan 0.000 0.535 157 A N 0.792 123.607 122.820 -0.008 0.000 3.076 157 A HA 0.460 4.780 4.320 -0.000 0.000 0.269 157 A C 1.321 178.863 177.584 -0.070 0.000 1.916 157 A CA 0.329 52.326 52.037 -0.068 0.000 1.492 157 A CB -1.647 17.336 19.000 -0.028 0.000 1.000 157 A HN 1.111 nan 8.150 nan 0.000 0.615 158 G N 1.049 109.789 108.800 -0.100 0.000 2.171 158 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.238 158 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.238 158 G C 0.218 174.983 174.900 -0.224 0.000 1.039 158 G CA 0.328 45.322 45.100 -0.176 0.000 0.759 158 G HN 1.684 nan 8.290 nan 0.000 0.501 159 T N -1.666 112.826 114.554 -0.103 0.000 2.875 159 T HA 0.687 5.037 4.350 -0.000 0.000 0.284 159 T C -0.285 174.471 174.700 0.093 0.000 0.995 159 T CA -0.699 61.379 62.100 -0.037 0.000 1.060 159 T CB 2.218 71.113 68.868 0.046 0.000 0.967 159 T HN 0.329 nan 8.240 nan 0.000 0.476 160 Y N 0.934 121.202 120.300 -0.053 0.000 2.425 160 Y HA 0.482 5.032 4.550 -0.000 0.000 0.344 160 Y C 0.316 176.181 175.900 -0.059 0.000 0.969 160 Y CA -1.283 56.772 58.100 -0.076 0.000 1.052 160 Y CB 2.486 40.909 38.460 -0.062 0.000 1.215 160 Y HN 0.426 nan 8.280 nan 0.000 0.451 161 V N 0.535 120.482 119.914 0.055 0.000 3.137 161 V HA 0.031 4.151 4.120 -0.000 0.000 0.236 161 V C -0.288 175.779 176.094 -0.045 0.000 1.260 161 V CA 0.172 62.476 62.300 0.007 0.000 1.244 161 V CB 0.385 32.212 31.823 0.007 0.000 1.016 161 V HN 0.846 nan 8.190 nan 0.000 0.477 162 Q N 0.609 120.354 119.800 -0.092 0.000 2.915 162 Q HA -0.165 4.175 4.340 -0.000 0.000 0.119 162 Q C -0.295 175.650 176.000 -0.091 0.000 1.545 162 Q CA 0.091 55.824 55.803 -0.116 0.000 0.443 162 Q CB -0.268 28.399 28.738 -0.119 0.000 0.637 162 Q HN 0.579 nan 8.270 nan 0.000 0.319 163 I N 1.799 122.315 120.570 -0.090 0.000 4.139 163 I HA 0.097 4.266 4.170 -0.000 0.000 0.146 163 I C 1.219 177.286 176.117 -0.083 0.000 1.406 163 I CA 0.021 61.274 61.300 -0.079 0.000 0.971 163 I CB 0.048 38.003 38.000 -0.075 0.000 1.710 163 I HN 0.530 nan 8.210 nan 0.000 0.898 164 V N -0.040 119.829 119.914 -0.076 0.000 3.342 164 V HA 0.567 4.687 4.120 -0.000 0.000 0.494 164 V C 0.073 176.130 176.094 -0.062 0.000 1.598 164 V CA 0.177 62.433 62.300 -0.072 0.000 1.948 164 V CB -0.460 31.320 31.823 -0.071 0.000 1.274 164 V HN 1.011 nan 8.190 nan 0.000 0.650 165 A N 0.816 123.598 122.820 -0.064 0.000 4.938 165 A HA -0.085 4.235 4.320 -0.000 0.000 0.233 165 A C 0.127 177.676 177.584 -0.058 0.000 2.433 165 A CA 0.327 52.330 52.037 -0.057 0.000 0.711 165 A CB -0.616 18.356 19.000 -0.047 0.000 0.878 165 A HN 0.444 nan 8.150 nan 0.000 0.301 166 R N 0.737 121.206 120.500 -0.053 0.000 2.310 166 R HA 0.552 4.892 4.340 -0.000 0.000 0.324 166 R C -1.432 174.833 176.300 -0.058 0.000 0.955 166 R CA -0.529 55.535 56.100 -0.060 0.000 0.830 166 R CB 1.291 31.561 30.300 -0.050 0.000 1.154 166 R HN 0.706 nan 8.270 nan 0.000 0.458 167 D N 1.172 121.526 120.400 -0.076 0.000 2.419 167 D HA 0.494 5.134 4.640 -0.000 0.000 0.234 167 D C -0.444 175.815 176.300 -0.068 0.000 1.014 167 D CA -0.332 53.631 54.000 -0.062 0.000 0.919 167 D CB 2.376 43.142 40.800 -0.058 0.000 1.366 167 D HN 0.615 nan 8.370 nan 0.000 0.490 168 G N -0.865 107.925 108.800 -0.017 0.000 2.667 168 G HA2 0.565 4.525 3.960 -0.000 0.000 0.310 168 G HA3 0.565 4.525 3.960 -0.000 0.000 0.310 168 G C 0.321 175.279 174.900 0.097 0.000 1.259 168 G CA 0.285 45.408 45.100 0.039 0.000 1.019 168 G HN 0.831 nan 8.290 nan 0.000 0.496 169 A N -1.140 121.798 122.820 0.197 0.000 1.710 169 A HA -0.153 4.167 4.320 -0.000 0.000 0.225 169 A C 0.623 178.458 177.584 0.419 0.000 0.527 169 A CA 1.930 54.092 52.037 0.208 0.000 1.123 169 A CB -1.750 17.313 19.000 0.105 0.000 1.445 169 A HN 2.200 nan 8.150 nan 0.000 0.714 170 Y N -3.488 116.808 120.300 -0.006 0.000 3.012 170 Y HA 0.299 4.849 4.550 -0.000 0.000 0.156 170 Y C -0.116 175.779 175.900 -0.008 0.000 2.488 170 Y CA 0.775 58.871 58.100 -0.007 0.000 1.311 170 Y CB -1.142 37.315 38.460 -0.005 0.000 1.918 170 Y HN 2.196 nan 8.280 nan 0.000 0.303 171 V N -2.863 117.064 119.914 0.023 0.000 3.122 171 V HA 0.850 4.970 4.120 -0.000 0.000 0.269 171 V C -0.275 175.805 176.094 -0.022 0.000 1.924 171 V CA -0.360 61.944 62.300 0.008 0.000 0.951 171 V CB 1.509 33.352 31.823 0.034 0.000 1.337 171 V HN 0.437 nan 8.190 nan 0.000 0.450 172 T N -1.374 113.165 114.554 -0.026 0.000 3.513 172 T HA 0.322 4.671 4.350 -0.000 0.000 0.110 172 T C -0.159 174.513 174.700 -0.045 0.000 0.537 172 T CA -0.042 62.035 62.100 -0.039 0.000 0.691 172 T CB -0.575 68.259 68.868 -0.056 0.000 0.718 172 T HN 1.655 nan 8.240 nan 0.000 0.218 173 L N 1.910 123.100 121.223 -0.054 0.000 3.322 173 L HA -0.202 4.138 4.340 -0.000 0.000 0.483 173 L C 0.055 176.878 176.870 -0.078 0.000 1.004 173 L CA 0.616 55.421 54.840 -0.058 0.000 0.930 173 L CB 0.066 42.100 42.059 -0.042 0.000 0.216 173 L HN 0.698 nan 8.230 nan 0.000 0.827 174 R N 4.538 124.985 120.500 -0.087 0.000 2.472 174 R HA 0.585 4.925 4.340 -0.000 0.000 0.294 174 R C -0.499 175.758 176.300 -0.071 0.000 1.243 174 R CA -0.735 55.297 56.100 -0.114 0.000 1.023 174 R CB 0.734 30.941 30.300 -0.155 0.000 1.157 174 R HN 0.508 nan 8.270 nan 0.000 0.530 175 L N 2.528 123.721 121.223 -0.049 0.000 2.456 175 L HA 0.076 4.416 4.340 -0.000 0.000 0.266 175 L C 1.777 178.643 176.870 -0.006 0.000 1.258 175 L CA -0.292 54.537 54.840 -0.019 0.000 0.823 175 L CB 0.241 42.295 42.059 -0.008 0.000 1.100 175 L HN 0.675 nan 8.230 nan 0.000 0.531 176 R N 0.246 120.753 120.500 0.012 0.000 2.080 176 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 176 R C 1.670 177.982 176.300 0.019 0.000 1.137 176 R CA 2.515 58.631 56.100 0.027 0.000 0.943 176 R CB -0.367 29.949 30.300 0.026 0.000 0.846 176 R HN 0.734 nan 8.270 nan 0.000 0.431 177 S N -2.289 113.420 115.700 0.016 0.000 2.931 177 S HA 0.234 4.704 4.470 -0.000 0.000 0.251 177 S C 1.407 176.025 174.600 0.030 0.000 1.078 177 S CA 0.090 58.303 58.200 0.022 0.000 0.835 177 S CB 0.240 63.451 63.200 0.018 0.000 0.798 177 S HN 0.490 nan 8.310 nan 0.000 0.495 178 G N 3.212 112.027 108.800 0.024 0.000 3.079 178 G HA2 0.125 4.085 3.960 -0.000 0.000 0.205 178 G HA3 0.125 4.085 3.960 -0.000 0.000 0.205 178 G C 0.210 175.139 174.900 0.048 0.000 1.203 178 G CA 0.214 45.334 45.100 0.034 0.000 0.929 178 G HN 0.467 nan 8.290 nan 0.000 0.498 179 E N -1.317 118.905 120.200 0.037 0.000 5.391 179 E HA -0.312 4.038 4.350 -0.000 0.000 0.186 179 E C 0.090 176.664 176.600 -0.043 0.000 1.508 179 E CA 0.691 57.088 56.400 -0.004 0.000 2.573 179 E CB -1.014 28.792 29.700 0.176 0.000 2.040 179 E HN 0.217 nan 8.360 nan 0.000 0.432 180 M N 1.330 120.843 119.600 -0.144 0.000 2.292 180 M HA 0.117 4.597 4.480 -0.000 0.000 0.342 180 M C 0.642 176.933 176.300 -0.015 0.000 1.538 180 M CA 0.955 56.179 55.300 -0.127 0.000 1.163 180 M CB -0.015 32.438 32.600 -0.246 0.000 1.823 180 M HN 0.403 nan 8.290 nan 0.000 0.462 181 R N 2.331 122.821 120.500 -0.016 0.000 2.686 181 R HA 0.676 5.016 4.340 -0.000 0.000 0.286 181 R C -1.150 175.146 176.300 -0.006 0.000 0.969 181 R CA -0.989 55.113 56.100 0.003 0.000 0.898 181 R CB 1.746 32.051 30.300 0.008 0.000 1.183 181 R HN 0.419 nan 8.270 nan 0.000 0.456 182 K N 1.636 122.038 120.400 0.003 0.000 2.118 182 K HA 0.511 4.831 4.320 -0.000 0.000 0.264 182 K C -1.038 175.563 176.600 0.003 0.000 1.000 182 K CA -0.931 55.357 56.287 0.002 0.000 0.929 182 K CB 1.980 34.487 32.500 0.012 0.000 1.021 182 K HN 0.335 nan 8.250 nan 0.000 0.463 183 V N 1.867 121.782 119.914 0.001 0.000 2.891 183 V HA 0.055 4.175 4.120 -0.000 0.000 0.304 183 V C -1.022 175.079 176.094 0.011 0.000 1.171 183 V CA -0.791 61.512 62.300 0.004 0.000 0.943 183 V CB 2.053 33.872 31.823 -0.006 0.000 1.037 183 V HN 0.803 nan 8.190 nan 0.000 0.427 184 E N 2.898 123.113 120.200 0.024 0.000 2.760 184 E HA -0.079 4.271 4.350 -0.000 0.000 0.268 184 E C 1.037 177.658 176.600 0.035 0.000 0.935 184 E CA 0.689 57.118 56.400 0.047 0.000 0.960 184 E CB 0.977 30.705 29.700 0.046 0.000 0.931 184 E HN 0.851 nan 8.360 nan 0.000 0.483 185 A N 3.829 126.684 122.820 0.058 0.000 2.021 185 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 185 A C 1.289 178.876 177.584 0.006 0.000 1.163 185 A CA 0.869 52.891 52.037 -0.025 0.000 0.676 185 A CB 0.058 18.944 19.000 -0.191 0.000 0.818 185 A HN 0.563 nan 8.150 nan 0.000 0.453 186 D N -0.262 120.191 120.400 0.088 0.000 2.403 186 D HA -0.003 4.637 4.640 -0.000 0.000 0.227 186 D C 0.822 177.143 176.300 0.034 0.000 0.995 186 D CA 0.254 54.299 54.000 0.076 0.000 0.928 186 D CB -0.544 40.312 40.800 0.095 0.000 0.887 186 D HN 0.464 nan 8.370 nan 0.000 0.529 187 C N -0.030 119.281 119.300 0.018 0.000 2.614 187 C HA 0.571 5.031 4.460 -0.000 0.000 0.288 187 C C 1.282 176.271 174.990 -0.001 0.000 2.416 187 C CA -0.588 58.433 59.018 0.005 0.000 1.848 187 C CB 0.149 27.887 27.740 -0.004 0.000 1.922 187 C HN 0.263 nan 8.230 nan 0.000 0.512 188 R N -1.038 119.459 120.500 -0.005 0.000 3.519 188 R HA 0.730 5.070 4.340 -0.000 0.000 0.258 188 R C -1.538 174.762 176.300 -0.001 0.000 1.147 188 R CA -0.328 55.771 56.100 -0.001 0.000 0.950 188 R CB 0.873 31.179 30.300 0.009 0.000 1.538 188 R HN 0.903 nan 8.270 nan 0.000 0.427 189 A N -0.541 122.286 122.820 0.012 0.000 2.606 189 A HA 0.273 4.593 4.320 -0.000 0.000 0.303 189 A C -0.117 177.502 177.584 0.058 0.000 0.981 189 A CA -0.571 51.483 52.037 0.028 0.000 0.742 189 A CB 0.504 19.524 19.000 0.033 0.000 1.229 189 A HN 0.543 nan 8.150 nan 0.000 0.401 190 T N 1.390 115.990 114.554 0.078 0.000 2.897 190 T HA -0.014 4.336 4.350 -0.000 0.000 0.271 190 T C 1.735 176.543 174.700 0.179 0.000 1.084 190 T CA 2.474 64.634 62.100 0.100 0.000 1.123 190 T CB -0.690 68.139 68.868 -0.064 0.000 0.865 190 T HN 2.128 nan 8.240 nan 0.000 0.496 191 L N -1.192 120.135 121.223 0.173 0.000 2.560 191 L HA -0.272 4.068 4.340 -0.000 0.000 0.431 191 L C 1.608 178.498 176.870 0.035 0.000 1.606 191 L CA 2.709 57.595 54.840 0.077 0.000 3.191 191 L CB -1.776 40.313 42.059 0.050 0.000 1.253 191 L HN 0.220 nan 8.230 nan 0.000 0.811 192 G N -0.370 108.485 108.800 0.093 0.000 2.513 192 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 192 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 192 G C 0.585 175.395 174.900 -0.150 0.000 1.160 192 G CA 1.292 46.403 45.100 0.018 0.000 0.767 192 G HN 1.143 nan 8.290 nan 0.000 0.571 193 E N -1.175 118.717 120.200 -0.514 0.000 5.041 193 E HA -0.066 4.284 4.350 -0.000 0.000 0.185 193 E C 0.302 176.711 176.600 -0.319 0.000 1.775 193 E CA 0.311 56.189 56.400 -0.871 0.000 1.128 193 E CB -0.856 28.614 29.700 -0.384 0.000 1.025 193 E HN 0.837 nan 8.360 nan 0.000 0.332 194 V N 0.219 119.947 119.914 -0.310 0.000 6.970 194 V HA 0.621 4.741 4.120 -0.000 0.000 0.055 194 V C 1.088 177.213 176.094 0.052 0.000 0.787 194 V CA -0.127 62.178 62.300 0.008 0.000 0.746 194 V CB -0.293 31.562 31.823 0.053 0.000 1.417 194 V HN 1.416 nan 8.190 nan 0.000 0.683 195 G N 1.433 110.277 108.800 0.073 0.000 2.215 195 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.198 195 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.198 195 G C -0.110 174.701 174.900 -0.149 0.000 1.047 195 G CA 0.408 45.527 45.100 0.031 0.000 0.747 195 G HN 1.660 nan 8.290 nan 0.000 0.495 196 N N -1.511 117.098 118.700 -0.152 0.000 2.513 196 N HA -0.022 4.718 4.740 -0.000 0.000 0.300 196 N C 0.718 175.965 175.510 -0.438 0.000 1.359 196 N CA 0.877 53.764 53.050 -0.272 0.000 0.673 196 N CB -0.302 37.947 38.487 -0.397 0.000 0.980 196 N HN 1.572 nan 8.380 nan 0.000 0.515 197 A N 2.033 124.801 122.820 -0.087 0.000 2.631 197 A HA 0.122 4.442 4.320 -0.000 0.000 0.294 197 A C 1.218 178.876 177.584 0.122 0.000 1.156 197 A CA -0.091 51.943 52.037 -0.006 0.000 0.963 197 A CB 0.074 19.035 19.000 -0.066 0.000 1.202 197 A HN 0.764 nan 8.150 nan 0.000 0.523 198 E N -0.300 120.048 120.200 0.247 0.000 2.516 198 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 198 E C 0.859 177.535 176.600 0.127 0.000 1.069 198 E CA 0.837 57.325 56.400 0.147 0.000 0.876 198 E CB -0.446 29.324 29.700 0.117 0.000 0.843 198 E HN 0.809 nan 8.360 nan 0.000 0.530 199 H N 0.028 119.089 119.070 -0.015 0.000 2.403 199 H HA 0.060 4.616 4.556 -0.000 0.000 0.298 199 H C 0.598 175.913 175.328 -0.021 0.000 1.059 199 H CA 0.662 56.693 56.048 -0.028 0.000 1.363 199 H CB 0.281 30.017 29.762 -0.043 0.000 1.410 199 H HN 0.282 nan 8.280 nan 0.000 0.528 200 M N 1.251 120.923 119.600 0.120 0.000 3.234 200 M HA 0.154 4.634 4.480 -0.000 0.000 0.211 200 M C 0.199 176.520 176.300 0.036 0.000 1.149 200 M CA 0.228 55.566 55.300 0.063 0.000 1.050 200 M CB 1.046 33.677 32.600 0.051 0.000 1.281 200 M HN 0.183 nan 8.290 nan 0.000 0.574 201 L N -0.694 120.547 121.223 0.030 0.000 3.386 201 L HA 0.346 4.686 4.340 -0.000 0.000 0.307 201 L C 0.736 177.615 176.870 0.014 0.000 1.235 201 L CA -0.038 54.812 54.840 0.018 0.000 1.056 201 L CB 0.384 42.452 42.059 0.016 0.000 1.453 201 L HN 0.256 nan 8.230 nan 0.000 0.615 202 R N -0.036 120.473 120.500 0.016 0.000 2.542 202 R HA 0.510 4.849 4.340 -0.000 0.000 0.227 202 R C -0.622 175.689 176.300 0.018 0.000 1.257 202 R CA -0.094 56.014 56.100 0.013 0.000 1.053 202 R CB 1.046 31.352 30.300 0.010 0.000 1.463 202 R HN -0.082 nan 8.270 nan 0.000 0.550 203 V N 2.171 122.098 119.914 0.021 0.000 2.818 203 V HA 0.097 4.217 4.120 -0.000 0.000 0.256 203 V C 1.112 177.225 176.094 0.032 0.000 0.925 203 V CA -0.256 62.060 62.300 0.027 0.000 0.908 203 V CB 0.481 32.318 31.823 0.024 0.000 1.052 203 V HN 0.756 nan 8.190 nan 0.000 0.498 204 L N 4.551 125.796 121.223 0.036 0.000 2.241 204 L HA -0.242 4.098 4.340 -0.000 0.000 0.244 204 L C 2.064 178.958 176.870 0.041 0.000 1.128 204 L CA 3.300 58.165 54.840 0.042 0.000 0.849 204 L CB -0.654 41.436 42.059 0.052 0.000 0.965 204 L HN 1.012 nan 8.230 nan 0.000 0.444 205 G N -3.178 105.648 108.800 0.044 0.000 3.145 205 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.195 205 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.195 205 G C -0.552 174.374 174.900 0.043 0.000 2.278 205 G CA -0.109 45.017 45.100 0.042 0.000 1.441 205 G HN 0.089 nan 8.290 nan 0.000 0.452 206 K N 1.697 122.124 120.400 0.044 0.000 2.579 206 K HA 0.744 5.064 4.320 -0.000 0.000 0.225 206 K C 0.800 177.427 176.600 0.045 0.000 0.992 206 K CA 0.291 56.599 56.287 0.036 0.000 1.018 206 K CB 1.127 33.640 32.500 0.022 0.000 1.249 206 K HN 1.654 nan 8.250 nan 0.000 0.489 207 A N 2.188 125.039 122.820 0.053 0.000 5.726 207 A HA -0.333 3.987 4.320 -0.000 0.000 0.383 207 A C 1.711 179.364 177.584 0.114 0.000 1.737 207 A CA 1.796 53.876 52.037 0.071 0.000 1.014 207 A CB -1.654 17.359 19.000 0.022 0.000 1.399 207 A HN 0.803 nan 8.150 nan 0.000 0.471 208 G N -1.631 107.244 108.800 0.124 0.000 2.679 208 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.222 208 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.222 208 G C 1.945 176.967 174.900 0.203 0.000 1.164 208 G CA 3.414 48.660 45.100 0.244 0.000 0.769 208 G HN 2.336 nan 8.290 nan 0.000 0.610 209 A N 0.234 123.112 122.820 0.097 0.000 2.159 209 A HA 0.184 4.504 4.320 -0.000 0.000 0.222 209 A C 2.389 180.029 177.584 0.094 0.000 1.163 209 A CA 2.611 54.696 52.037 0.079 0.000 0.664 209 A CB -0.431 18.593 19.000 0.039 0.000 0.803 209 A HN 1.082 nan 8.150 nan 0.000 0.470 210 A N -1.238 121.649 122.820 0.111 0.000 2.579 210 A HA 0.438 4.758 4.320 -0.000 0.000 0.220 210 A C 1.791 179.450 177.584 0.124 0.000 2.352 210 A CA 0.674 52.772 52.037 0.101 0.000 1.183 210 A CB -0.429 18.622 19.000 0.086 0.000 1.311 210 A HN 0.246 nan 8.150 nan 0.000 0.534 211 R N -0.558 120.023 120.500 0.135 0.000 2.206 211 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 211 R C 1.886 178.269 176.300 0.137 0.000 1.117 211 R CA 2.125 58.300 56.100 0.125 0.000 0.915 211 R CB -1.034 29.367 30.300 0.169 0.000 0.888 211 R HN 0.783 nan 8.270 nan 0.000 0.432 212 W N 1.373 122.688 121.300 0.025 0.000 2.504 212 W HA -0.178 4.482 4.660 -0.000 0.000 0.257 212 W C -0.105 176.432 176.519 0.030 0.000 1.225 212 W CA 0.830 58.189 57.345 0.024 0.000 1.205 212 W CB -0.033 29.435 29.460 0.014 0.000 1.137 212 W HN 0.033 nan 8.180 nan 0.000 0.612 213 R N -0.047 120.548 120.500 0.159 0.000 3.956 213 R HA 0.347 4.687 4.340 -0.000 0.000 0.237 213 R C 0.761 177.079 176.300 0.029 0.000 1.552 213 R CA 0.625 56.779 56.100 0.090 0.000 1.529 213 R CB -0.035 30.321 30.300 0.093 0.000 1.376 213 R HN 0.059 nan 8.270 nan 0.000 0.733 214 G N -1.168 107.609 108.800 -0.038 0.000 2.191 214 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.090 214 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.090 214 G C -1.042 173.761 174.900 -0.161 0.000 1.980 214 G CA -0.504 44.557 45.100 -0.065 0.000 1.116 214 G HN 0.146 nan 8.290 nan 0.000 0.313 215 V N 3.356 123.174 119.914 -0.160 0.000 2.472 215 V HA 0.610 4.730 4.120 -0.000 0.000 0.290 215 V C 0.909 176.731 176.094 -0.454 0.000 1.037 215 V CA -0.687 61.485 62.300 -0.214 0.000 0.908 215 V CB 1.505 33.281 31.823 -0.079 0.000 0.985 215 V HN 0.531 nan 8.190 nan 0.000 0.454 216 R N 4.847 125.008 120.500 -0.565 0.000 2.615 216 R HA 0.350 4.690 4.340 -0.000 0.000 0.178 216 R C -2.166 174.038 176.300 -0.159 0.000 0.958 216 R CA -1.133 54.449 56.100 -0.863 0.000 1.275 216 R CB -0.375 29.586 30.300 -0.564 0.000 1.207 216 R HN 0.425 nan 8.270 nan 0.000 0.535 217 P HA 0.286 nan 4.420 nan 0.000 0.195 217 P C -0.153 177.223 177.300 0.126 0.000 1.882 217 P CA -0.229 62.980 63.100 0.182 0.000 1.111 217 P CB 0.812 32.675 31.700 0.271 0.000 1.795 218 T N 0.007 114.632 114.554 0.119 0.000 2.515 218 T HA -0.197 4.153 4.350 -0.000 0.000 0.246 218 T C 1.001 175.786 174.700 0.141 0.000 1.268 218 T CA 1.557 63.771 62.100 0.191 0.000 1.136 218 T CB -1.117 67.824 68.868 0.122 0.000 0.847 218 T HN 0.090 nan 8.240 nan 0.000 0.442 219 V N 2.881 122.857 119.914 0.103 0.000 2.756 219 V HA -0.104 4.016 4.120 -0.000 0.000 0.274 219 V C 1.190 177.306 176.094 0.038 0.000 0.959 219 V CA 0.941 63.284 62.300 0.072 0.000 1.172 219 V CB -0.459 31.404 31.823 0.067 0.000 0.878 219 V HN 0.345 nan 8.190 nan 0.000 0.459 220 R N 2.696 123.197 120.500 0.002 0.000 2.517 220 R HA 0.306 4.646 4.340 -0.000 0.000 0.265 220 R C 1.309 177.542 176.300 -0.113 0.000 0.921 220 R CA 0.154 56.213 56.100 -0.067 0.000 1.054 220 R CB -0.056 30.162 30.300 -0.137 0.000 1.340 220 R HN 0.805 nan 8.270 nan 0.000 0.551 221 G N 0.622 109.374 108.800 -0.080 0.000 2.498 221 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.668 221 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.668 221 G C 1.173 175.937 174.900 -0.227 0.000 1.358 221 G CA 1.461 46.503 45.100 -0.098 0.000 0.901 221 G HN 0.336 nan 8.290 nan 0.000 0.521 222 T N -2.037 112.382 114.554 -0.224 0.000 2.595 222 T HA 0.118 4.468 4.350 -0.000 0.000 0.264 222 T C 2.316 176.929 174.700 -0.147 0.000 1.058 222 T CA 3.451 65.395 62.100 -0.260 0.000 1.166 222 T CB -0.881 67.867 68.868 -0.200 0.000 0.863 222 T HN 2.680 nan 8.240 nan 0.000 0.415 223 A N 1.453 124.220 122.820 -0.089 0.000 2.798 223 A HA -0.178 4.142 4.320 -0.000 0.000 0.282 223 A C 1.062 178.622 177.584 -0.040 0.000 1.464 223 A CA 1.380 53.382 52.037 -0.058 0.000 0.844 223 A CB -2.661 16.297 19.000 -0.069 0.000 1.006 223 A HN 0.957 nan 8.150 nan 0.000 0.577 224 M N -3.131 116.451 119.600 -0.030 0.000 7.319 224 M HA -0.293 4.187 4.480 -0.000 0.000 0.123 224 M C 0.502 176.800 176.300 -0.003 0.000 0.480 224 M CA 1.700 56.996 55.300 -0.007 0.000 1.311 224 M CB -1.173 31.427 32.600 -0.000 0.000 0.421 224 M HN 0.992 nan 8.290 nan 0.000 0.166 225 N N 1.813 120.515 118.700 0.004 0.000 2.631 225 N HA -0.147 4.593 4.740 -0.000 0.000 0.303 225 N C -2.483 173.044 175.510 0.029 0.000 1.241 225 N CA 0.015 53.071 53.050 0.011 0.000 0.725 225 N CB -0.440 38.049 38.487 0.003 0.000 0.989 225 N HN 0.212 nan 8.380 nan 0.000 0.548 226 P HA 0.085 nan 4.420 nan 0.000 0.218 226 P C 0.146 177.468 177.300 0.035 0.000 1.793 226 P CA 0.296 63.424 63.100 0.047 0.000 0.941 226 P CB 0.789 32.511 31.700 0.036 0.000 1.919 227 V N -0.370 119.568 119.914 0.039 0.000 3.188 227 V HA 0.089 4.209 4.120 -0.000 0.000 0.258 227 V C 0.694 176.808 176.094 0.033 0.000 1.702 227 V CA 0.531 62.846 62.300 0.025 0.000 1.020 227 V CB 0.350 32.181 31.823 0.014 0.000 0.884 227 V HN -0.013 nan 8.190 nan 0.000 0.399 228 D N 0.239 120.669 120.400 0.050 0.000 2.340 228 D HA 0.206 4.846 4.640 -0.000 0.000 0.220 228 D C 0.487 176.866 176.300 0.131 0.000 1.039 228 D CA 0.621 54.653 54.000 0.053 0.000 0.866 228 D CB 0.225 41.038 40.800 0.022 0.000 0.913 228 D HN 0.663 nan 8.370 nan 0.000 0.523 229 H N -1.575 117.494 119.070 -0.002 0.000 2.902 229 H HA 0.137 4.693 4.556 -0.000 0.000 0.297 229 H C -2.193 173.166 175.328 0.052 0.000 1.406 229 H CA -0.893 55.171 56.048 0.026 0.000 1.134 229 H CB 1.897 31.685 29.762 0.043 0.000 1.833 229 H HN -0.329 nan 8.280 nan 0.000 0.527 230 P HA 0.093 nan 4.420 nan 0.000 0.238 230 P C -0.907 176.411 177.300 0.030 0.000 1.183 230 P CA 0.627 63.624 63.100 -0.172 0.000 0.813 230 P CB 0.365 31.859 31.700 -0.343 0.000 0.944 231 H N -2.277 116.752 119.070 -0.068 0.000 2.667 231 H HA 0.773 5.329 4.556 -0.000 0.000 0.353 231 H C -0.235 175.145 175.328 0.086 0.000 1.072 231 H CA -1.376 54.661 56.048 -0.018 0.000 1.214 231 H CB 1.882 31.540 29.762 -0.174 0.000 1.600 231 H HN 0.056 nan 8.280 nan 0.000 0.527 232 G N 0.412 109.259 108.800 0.078 0.000 2.352 232 G HA2 0.485 4.445 3.960 -0.000 0.000 0.302 232 G HA3 0.485 4.445 3.960 -0.000 0.000 0.302 232 G C -0.389 174.536 174.900 0.043 0.000 1.370 232 G CA -0.170 44.949 45.100 0.032 0.000 0.918 232 G HN 1.578 nan 8.290 nan 0.000 0.610 233 G N -1.513 107.308 108.800 0.035 0.000 2.265 233 G HA2 0.598 4.558 3.960 -0.000 0.000 0.246 233 G HA3 0.598 4.558 3.960 -0.000 0.000 0.246 233 G C 1.386 176.304 174.900 0.030 0.000 1.299 233 G CA 1.355 46.471 45.100 0.028 0.000 1.117 233 G HN 3.026 nan 8.290 nan 0.000 0.485 234 G N -0.237 108.575 108.800 0.020 0.000 2.601 234 G HA2 0.043 4.003 3.960 -0.000 0.000 0.261 234 G HA3 0.043 4.003 3.960 -0.000 0.000 0.261 234 G C 1.191 176.102 174.900 0.018 0.000 1.289 234 G CA 1.799 46.908 45.100 0.015 0.000 0.920 234 G HN 2.216 nan 8.290 nan 0.000 0.571 235 E N -0.275 119.937 120.200 0.020 0.000 1.997 235 E HA 0.152 4.502 4.350 -0.000 0.000 0.201 235 E C 1.777 178.396 176.600 0.032 0.000 1.011 235 E CA 1.921 58.336 56.400 0.025 0.000 0.847 235 E CB -0.463 29.255 29.700 0.029 0.000 0.787 235 E HN 1.888 nan 8.360 nan 0.000 0.472 236 G N 0.225 109.055 108.800 0.049 0.000 4.731 236 G HA2 0.205 4.165 3.960 -0.000 0.000 0.224 236 G HA3 0.205 4.165 3.960 -0.000 0.000 0.224 236 G C -0.474 174.469 174.900 0.071 0.000 0.955 236 G CA -0.251 44.878 45.100 0.048 0.000 0.809 236 G HN 0.268 nan 8.290 nan 0.000 0.307 237 R N -0.677 119.888 120.500 0.108 0.000 2.922 237 R HA 0.797 5.137 4.340 -0.000 0.000 0.256 237 R C -0.624 175.805 176.300 0.214 0.000 1.138 237 R CA -1.180 55.016 56.100 0.160 0.000 0.995 237 R CB 0.457 30.889 30.300 0.220 0.000 1.226 237 R HN -0.135 nan 8.270 nan 0.000 0.481 238 N N -0.156 118.719 118.700 0.292 0.000 2.622 238 N HA 0.225 4.965 4.740 -0.000 0.000 0.293 238 N C -1.288 174.486 175.510 0.439 0.000 1.788 238 N CA -0.334 52.917 53.050 0.335 0.000 0.860 238 N CB 0.197 38.895 38.487 0.352 0.000 1.388 238 N HN 0.313 nan 8.380 nan 0.000 0.496 239 F N 1.183 121.219 119.950 0.143 0.000 2.647 239 F HA 0.223 4.750 4.527 -0.000 0.000 0.363 239 F C 1.793 177.663 175.800 0.117 0.000 1.130 239 F CA 1.013 59.089 58.000 0.126 0.000 1.351 239 F CB 0.262 39.306 39.000 0.073 0.000 1.026 239 F HN 0.379 nan 8.300 nan 0.000 0.607 240 G N 1.762 110.723 108.800 0.269 0.000 2.334 240 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.222 240 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.222 240 G C -0.187 174.734 174.900 0.036 0.000 1.077 240 G CA -0.491 44.687 45.100 0.129 0.000 0.861 240 G HN 0.647 nan 8.290 nan 0.000 0.508 241 K N 0.608 121.073 120.400 0.110 0.000 3.585 241 K HA -0.159 4.161 4.320 -0.000 0.000 0.275 241 K C -0.109 176.516 176.600 0.042 0.000 1.026 241 K CA 0.469 56.800 56.287 0.074 0.000 0.800 241 K CB -1.410 31.108 32.500 0.030 0.000 1.401 241 K HN 0.779 nan 8.250 nan 0.000 0.453 242 H N 1.635 120.723 119.070 0.029 0.000 3.091 242 H HA 0.101 4.657 4.556 -0.000 0.000 0.289 242 H C -2.068 173.245 175.328 -0.026 0.000 0.995 242 H CA -0.520 55.536 56.048 0.013 0.000 1.461 242 H CB 0.579 30.440 29.762 0.165 0.000 1.510 242 H HN 0.220 nan 8.280 nan 0.000 0.546 243 P HA 0.052 nan 4.420 nan 0.000 0.352 243 P C -0.411 176.806 177.300 -0.137 0.000 1.750 243 P CA -0.606 62.478 63.100 -0.026 0.000 1.462 243 P CB 2.320 34.016 31.700 -0.007 0.000 2.052 244 V N 2.885 122.839 119.914 0.066 0.000 3.923 244 V HA 0.074 4.194 4.120 -0.000 0.000 0.292 244 V C 0.371 176.326 176.094 -0.232 0.000 1.070 244 V CA 0.696 63.005 62.300 0.016 0.000 1.103 244 V CB -0.275 31.599 31.823 0.086 0.000 1.175 244 V HN 0.812 nan 8.190 nan 0.000 0.471 245 T N 4.702 119.080 114.554 -0.293 0.000 2.190 245 T HA -0.082 4.268 4.350 -0.000 0.000 0.175 245 T C -2.025 172.493 174.700 -0.303 0.000 1.091 245 T CA 0.302 62.214 62.100 -0.313 0.000 1.860 245 T CB -0.880 67.802 68.868 -0.310 0.000 0.973 245 T HN 0.772 nan 8.240 nan 0.000 0.415 246 P HA -0.180 nan 4.420 nan 0.000 0.065 246 P C 0.677 178.026 177.300 0.082 0.000 0.971 246 P CA 0.488 63.545 63.100 -0.073 0.000 0.997 246 P CB -0.255 31.413 31.700 -0.052 0.000 1.829 247 W N 0.313 121.590 121.300 -0.038 0.000 2.322 247 W HA 0.030 4.690 4.660 -0.000 0.000 0.326 247 W C 1.589 178.094 176.519 -0.022 0.000 1.224 247 W CA 2.421 59.756 57.345 -0.017 0.000 1.257 247 W CB -1.366 28.097 29.460 0.004 0.000 1.174 247 W HN 0.262 nan 8.180 nan 0.000 0.460 248 G N -0.986 107.959 108.800 0.241 0.000 3.030 248 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.233 248 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.233 248 G C -0.491 174.488 174.900 0.131 0.000 1.091 248 G CA -0.275 44.898 45.100 0.123 0.000 1.113 248 G HN 0.150 nan 8.290 nan 0.000 0.556 249 V N 1.529 121.552 119.914 0.181 0.000 2.670 249 V HA 0.373 4.493 4.120 -0.000 0.000 0.344 249 V C 0.626 176.780 176.094 0.100 0.000 1.648 249 V CA 1.019 63.432 62.300 0.190 0.000 1.673 249 V CB -0.192 31.823 31.823 0.320 0.000 1.382 249 V HN 0.953 nan 8.190 nan 0.000 0.503 250 Q N -0.057 119.773 119.800 0.050 0.000 2.284 250 Q HA 0.374 4.714 4.340 -0.000 0.000 0.269 250 Q C 0.172 176.169 176.000 -0.005 0.000 1.026 250 Q CA 0.247 56.065 55.803 0.025 0.000 0.831 250 Q CB 1.689 30.450 28.738 0.038 0.000 1.322 250 Q HN 0.476 nan 8.270 nan 0.000 0.419 251 T N 1.507 116.048 114.554 -0.021 0.000 11.819 251 T HA -0.451 3.899 4.350 -0.000 0.000 0.359 251 T C 1.059 175.723 174.700 -0.060 0.000 1.503 251 T CA 2.569 64.646 62.100 -0.038 0.000 2.035 251 T CB -1.703 67.149 68.868 -0.026 0.000 2.410 251 T HN 1.254 nan 8.240 nan 0.000 0.441 252 K N 1.244 121.616 120.400 -0.046 0.000 11.155 252 K HA -0.221 4.099 4.320 -0.000 0.000 0.529 252 K C 1.163 177.711 176.600 -0.086 0.000 0.388 252 K CA 3.680 59.934 56.287 -0.055 0.000 1.934 252 K CB -1.766 30.705 32.500 -0.049 0.000 0.783 252 K HN 2.739 nan 8.250 nan 0.000 1.245 253 G N -0.296 108.421 108.800 -0.139 0.000 2.881 253 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.681 253 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.681 253 G C 0.095 174.910 174.900 -0.142 0.000 1.567 253 G CA 0.657 45.662 45.100 -0.158 0.000 1.013 253 G HN 0.633 nan 8.290 nan 0.000 0.580 254 K N 0.382 120.696 120.400 -0.143 0.000 2.847 254 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 254 K C 0.748 177.310 176.600 -0.062 0.000 1.299 254 K CA 0.044 56.272 56.287 -0.098 0.000 0.926 254 K CB -0.136 32.299 32.500 -0.108 0.000 1.824 254 K HN 0.613 nan 8.250 nan 0.000 0.388 255 K N 2.897 123.262 120.400 -0.058 0.000 5.073 255 K HA -0.154 4.166 4.320 -0.000 0.000 0.322 255 K C -0.772 175.815 176.600 -0.023 0.000 0.716 255 K CA 0.752 57.019 56.287 -0.034 0.000 0.891 255 K CB -1.580 30.901 32.500 -0.033 0.000 2.014 255 K HN 0.593 nan 8.250 nan 0.000 0.363 256 T N 0.968 115.513 114.554 -0.014 0.000 2.847 256 T HA 0.365 4.715 4.350 -0.000 0.000 0.279 256 T C 0.363 175.061 174.700 -0.004 0.000 0.984 256 T CA -0.841 61.255 62.100 -0.007 0.000 0.988 256 T CB 0.811 69.678 68.868 -0.002 0.000 1.040 256 T HN 0.471 nan 8.240 nan 0.000 0.528 257 R N 2.088 122.587 120.500 -0.002 0.000 3.892 257 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 257 R C 0.664 176.965 176.300 0.002 0.000 1.090 257 R CA 0.236 56.336 56.100 0.000 0.000 0.947 257 R CB -0.981 29.319 30.300 0.001 0.000 1.041 257 R HN 0.751 nan 8.270 nan 0.000 0.437 258 S N 2.584 118.285 115.700 0.002 0.000 4.120 258 S HA 0.051 4.521 4.470 -0.000 0.000 0.215 258 S C 0.653 175.256 174.600 0.004 0.000 1.347 258 S CA -0.727 57.475 58.200 0.003 0.000 0.889 258 S CB -0.169 63.033 63.200 0.003 0.000 1.585 258 S HN 0.676 nan 8.310 nan 0.000 0.447 259 N N 1.377 120.080 118.700 0.004 0.000 3.841 259 N HA -0.290 4.450 4.740 -0.000 0.000 0.224 259 N C 0.876 176.389 175.510 0.005 0.000 0.190 259 N CA 2.330 55.382 53.050 0.004 0.000 3.178 259 N CB -1.390 37.100 38.487 0.005 0.000 1.264 259 N HN 0.591 nan 8.380 nan 0.000 0.308 260 K N 1.413 121.816 120.400 0.005 0.000 2.028 260 K HA 0.099 4.419 4.320 -0.000 0.000 0.211 260 K C 0.400 177.004 176.600 0.006 0.000 1.034 260 K CA 1.369 57.659 56.287 0.006 0.000 0.999 260 K CB 0.000 32.505 32.500 0.007 0.000 1.060 260 K HN 0.298 nan 8.250 nan 0.000 0.451 261 R N -0.525 119.979 120.500 0.007 0.000 3.951 261 R HA -0.119 4.221 4.340 -0.000 0.000 0.352 261 R C -0.688 175.618 176.300 0.011 0.000 1.178 261 R CA 1.242 57.347 56.100 0.008 0.000 0.949 261 R CB -3.183 27.120 30.300 0.005 0.000 1.452 261 R HN 0.621 nan 8.270 nan 0.000 0.540 262 T N -0.551 114.010 114.554 0.012 0.000 3.185 262 T HA 0.484 4.834 4.350 -0.000 0.000 0.287 262 T C -0.052 174.660 174.700 0.020 0.000 1.051 262 T CA 0.036 62.145 62.100 0.015 0.000 1.051 262 T CB 0.299 69.175 68.868 0.014 0.000 1.034 262 T HN 0.410 nan 8.240 nan 0.000 0.685 263 D N -0.207 120.208 120.400 0.026 0.000 3.056 263 D HA 0.236 4.876 4.640 -0.000 0.000 0.303 263 D C -1.493 174.839 176.300 0.053 0.000 1.195 263 D CA -0.936 53.087 54.000 0.038 0.000 0.721 263 D CB 0.394 41.215 40.800 0.034 0.000 1.276 263 D HN 0.530 nan 8.370 nan 0.000 0.452 264 K N -0.261 120.191 120.400 0.086 0.000 2.480 264 K HA 0.811 5.131 4.320 -0.000 0.000 0.258 264 K C -0.666 176.096 176.600 0.269 0.000 0.990 264 K CA -0.570 55.793 56.287 0.127 0.000 0.857 264 K CB 2.202 34.773 32.500 0.118 0.000 1.384 264 K HN 0.693 nan 8.250 nan 0.000 0.446 265 F N -0.076 119.871 119.950 -0.006 0.000 2.183 265 F HA -0.225 4.302 4.527 -0.000 0.000 0.318 265 F C -0.474 175.321 175.800 -0.008 0.000 0.525 265 F CA 1.186 59.182 58.000 -0.006 0.000 0.912 265 F CB -1.265 37.732 39.000 -0.005 0.000 4.135 265 F HN 0.940 nan 8.300 nan 0.000 0.137 266 I N -0.235 120.512 120.570 0.294 0.000 7.692 266 I HA -0.128 4.042 4.170 -0.000 0.000 0.126 266 I C -0.545 175.625 176.117 0.090 0.000 1.611 266 I CA -0.196 61.195 61.300 0.152 0.000 2.328 266 I CB -1.340 36.704 38.000 0.074 0.000 3.267 266 I HN 0.402 nan 8.210 nan 0.000 0.249 267 V N 6.841 126.808 119.914 0.089 0.000 2.614 267 V HA 0.311 4.431 4.120 -0.000 0.000 0.291 267 V C 1.099 177.195 176.094 0.002 0.000 1.049 267 V CA 0.411 62.737 62.300 0.044 0.000 1.038 267 V CB 1.314 33.176 31.823 0.065 0.000 0.980 267 V HN 0.864 nan 8.190 nan 0.000 0.481 268 R N 2.683 123.169 120.500 -0.022 0.000 1.888 268 R HA 0.696 5.036 4.340 -0.000 0.000 0.123 268 R C -0.036 176.250 176.300 -0.023 0.000 1.949 268 R CA -0.449 55.633 56.100 -0.031 0.000 1.713 268 R CB 0.542 30.811 30.300 -0.051 0.000 1.367 268 R HN 0.692 nan 8.270 nan 0.000 0.489 269 R N -3.129 117.355 120.500 -0.027 0.000 3.084 269 R HA 0.486 4.826 4.340 -0.000 0.000 0.280 269 R C -1.755 174.532 176.300 -0.021 0.000 0.935 269 R CA 0.324 56.413 56.100 -0.019 0.000 0.815 269 R CB 0.617 30.908 30.300 -0.015 0.000 1.457 269 R HN 0.616 nan 8.270 nan 0.000 0.499 270 R N 0.000 120.490 120.500 -0.016 0.000 2.786 270 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 270 R CA 0.000 nan 56.100 nan 0.000 0.921 270 R CB 0.000 nan 30.300 nan 0.000 0.687 270 R HN 0.000 nan 8.270 nan 0.000 0.535