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 2b3b_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLEIFSWWA GDEGPALEAL IRLYKQKYPG VEVINATVTG GAGVNARAVL DATA SEQUENCE KTRMLGGDPP DTFQVHAGME LIGTWVVANR MEDLSALFRQ EGWLQAFPKG DATA SEQUENCE LIDLISYKGG IWSVPVNIHR SNVMWYLPAK LKGWGVNPPR TWDKFLATCQ DATA SEQUENCE TLKQKGLEAP LALGENWTQQ HLWESVALAV LGPDDWNNLW NGKLKFTDPK DATA SEQUENCE AVRAWEVFGR VLDCANKDAA GLSWQQAVDR VVQGKAAFNI MGDWAAGYMT DATA SEQUENCE TTLKLKPGTD FAWAPSPGTQ GVFMMLSDSF GLPKGAKNRQ NAINWLRLVG DATA SEQUENCE SKEGQDTSNP LKGSIAARLD SDPSKYNAYG QSAMRDWRSN RIVGSLVHGA DATA SEQUENCE VAPESFMSQF GTVMEIFLQT RNPQAAANAA QAIADQVGLG RL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 K N 3.495 123.911 120.400 0.026 0.000 2.512 2 K HA 0.877 5.197 4.320 -0.000 0.000 0.263 2 K C -1.959 174.638 176.600 -0.006 0.000 0.966 2 K CA -1.147 55.147 56.287 0.013 0.000 0.851 2 K CB 3.044 35.542 32.500 -0.003 0.000 1.395 2 K HN 0.626 nan 8.250 nan 0.000 0.440 3 L N 0.748 121.942 121.223 -0.048 0.000 2.476 3 L HA 0.314 4.654 4.340 -0.000 0.000 0.269 3 L C -1.171 175.591 176.870 -0.180 0.000 0.965 3 L CA -0.143 54.616 54.840 -0.134 0.000 0.845 3 L CB 1.987 43.903 42.059 -0.237 0.000 1.259 3 L HN 0.715 nan 8.230 nan 0.000 0.403 4 E N 5.658 125.766 120.200 -0.153 0.000 2.073 4 E HA 0.420 4.770 4.350 -0.000 0.000 0.269 4 E C -1.172 175.330 176.600 -0.162 0.000 0.917 4 E CA -0.492 55.833 56.400 -0.126 0.000 0.757 4 E CB 0.800 30.474 29.700 -0.043 0.000 1.111 4 E HN 0.662 nan 8.360 nan 0.000 0.410 5 I N 5.308 125.728 120.570 -0.249 0.000 2.315 5 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 5 I C -0.369 175.742 176.117 -0.011 0.000 1.006 5 I CA -0.677 60.454 61.300 -0.282 0.000 1.265 5 I CB 0.673 38.297 38.000 -0.626 0.000 1.387 5 I HN 0.475 nan 8.210 nan 0.000 0.475 6 F N 7.077 127.031 119.950 0.007 0.000 2.420 6 F HA 0.618 5.145 4.527 -0.000 0.000 0.342 6 F C 0.308 176.145 175.800 0.061 0.000 1.113 6 F CA 0.133 58.163 58.000 0.050 0.000 1.059 6 F CB 1.057 40.106 39.000 0.080 0.000 1.128 6 F HN 0.594 nan 8.300 nan 0.000 0.475 7 S N 3.655 119.166 115.700 -0.315 0.000 2.661 7 S HA 0.330 4.800 4.470 -0.000 0.000 0.268 7 S C -1.211 173.197 174.600 -0.320 0.000 1.162 7 S CA -0.728 57.258 58.200 -0.356 0.000 0.817 7 S CB 0.524 63.456 63.200 -0.447 0.000 1.141 7 S HN 0.907 nan 8.310 nan 0.000 0.477 8 W N -0.529 120.453 121.300 -0.530 0.000 2.862 8 W HA 0.628 5.288 4.660 -0.000 0.000 0.426 8 W C -0.805 175.634 176.519 -0.134 0.000 0.950 8 W CA -1.141 56.005 57.345 -0.332 0.000 2.150 8 W CB 0.138 29.424 29.460 -0.289 0.000 1.161 8 W HN 0.471 nan 8.180 nan 0.000 0.696 9 W N 2.984 124.241 121.300 -0.071 0.000 1.809 9 W HA 0.627 5.287 4.660 0.000 0.000 0.399 9 W C 0.194 176.726 176.519 0.022 0.000 0.636 9 W CA -1.807 55.514 57.345 -0.040 0.000 2.178 9 W CB -1.027 28.395 29.460 -0.065 0.000 1.632 9 W HN 0.053 nan 8.180 nan 0.000 0.470 10 A N 0.317 123.275 122.820 0.230 0.000 2.304 10 A HA 0.726 5.046 4.320 -0.000 0.000 0.271 10 A C 1.185 178.854 177.584 0.141 0.000 1.091 10 A CA 0.745 52.868 52.037 0.143 0.000 0.812 10 A CB 0.129 19.188 19.000 0.098 0.000 1.056 10 A HN 0.771 nan 8.150 nan 0.000 0.489 11 G N 1.595 110.453 108.800 0.096 0.000 2.591 11 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.298 11 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.298 11 G C 0.437 175.395 174.900 0.096 0.000 1.195 11 G CA 1.420 46.566 45.100 0.077 0.000 0.989 11 G HN 1.618 nan 8.290 nan 0.000 0.551 12 D N 0.818 121.276 120.400 0.097 0.000 2.363 12 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 12 D C 1.710 178.123 176.300 0.188 0.000 1.020 12 D CA 1.479 55.560 54.000 0.137 0.000 0.892 12 D CB -0.118 40.788 40.800 0.177 0.000 0.900 12 D HN 0.671 nan 8.370 nan 0.000 0.531 13 E N 0.158 120.483 120.200 0.209 0.000 2.481 13 E HA 0.049 4.399 4.350 -0.000 0.000 0.195 13 E C 1.972 178.651 176.600 0.132 0.000 1.047 13 E CA 0.483 57.029 56.400 0.243 0.000 0.867 13 E CB 0.163 30.093 29.700 0.383 0.000 0.858 13 E HN 0.535 nan 8.360 nan 0.000 0.513 14 G N 2.350 111.230 108.800 0.134 0.000 2.511 14 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 14 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 14 G C -0.907 174.019 174.900 0.044 0.000 1.133 14 G CA 0.017 45.183 45.100 0.109 0.000 0.792 14 G HN 0.212 nan 8.290 nan 0.000 0.539 15 P HA -0.138 nan 4.420 nan 0.000 0.215 15 P C 2.287 179.573 177.300 -0.023 0.000 1.157 15 P CA 2.100 65.207 63.100 0.011 0.000 0.874 15 P CB -0.085 31.626 31.700 0.017 0.000 0.790 16 A N -0.688 122.081 122.820 -0.085 0.000 1.883 16 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 16 A C 2.180 179.702 177.584 -0.103 0.000 1.186 16 A CA 1.766 53.722 52.037 -0.135 0.000 0.624 16 A CB -1.735 17.116 19.000 -0.247 0.000 0.822 16 A HN 0.171 nan 8.150 nan 0.000 0.444 17 L N 0.086 121.243 121.223 -0.110 0.000 2.012 17 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 17 L C 2.171 179.124 176.870 0.139 0.000 1.073 17 L CA 2.621 57.519 54.840 0.096 0.000 0.748 17 L CB -0.817 41.396 42.059 0.258 0.000 0.891 17 L HN 0.542 nan 8.230 nan 0.000 0.431 18 E N -0.434 119.817 120.200 0.086 0.000 2.085 18 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 18 E C 2.215 178.865 176.600 0.083 0.000 0.994 18 E CA 1.327 57.777 56.400 0.082 0.000 0.801 18 E CB -0.396 29.339 29.700 0.058 0.000 0.743 18 E HN 0.668 nan 8.360 nan 0.000 0.453 19 A N 1.043 123.896 122.820 0.055 0.000 1.892 19 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 19 A C 2.202 179.832 177.584 0.077 0.000 1.188 19 A CA 1.315 53.378 52.037 0.044 0.000 0.631 19 A CB -0.779 18.223 19.000 0.004 0.000 0.822 19 A HN 0.183 nan 8.150 nan 0.000 0.447 20 L N -0.740 120.543 121.223 0.101 0.000 2.046 20 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 20 L C 2.493 179.546 176.870 0.304 0.000 1.077 20 L CA 1.282 56.204 54.840 0.137 0.000 0.747 20 L CB -0.408 41.721 42.059 0.116 0.000 0.896 20 L HN 0.414 nan 8.230 nan 0.000 0.432 21 I N -0.832 119.938 120.570 0.333 0.000 2.315 21 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 21 I C 2.696 178.974 176.117 0.269 0.000 1.117 21 I CA 1.101 62.596 61.300 0.324 0.000 1.404 21 I CB -0.282 37.809 38.000 0.153 0.000 1.071 21 I HN 0.202 nan 8.210 nan 0.000 0.419 22 R N 0.077 120.682 120.500 0.176 0.000 2.081 22 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 22 R C 2.267 178.643 176.300 0.128 0.000 1.131 22 R CA 1.135 57.312 56.100 0.129 0.000 0.960 22 R CB -0.460 29.887 30.300 0.079 0.000 0.856 22 R HN 0.211 nan 8.270 nan 0.000 0.436 23 L N 0.163 121.464 121.223 0.129 0.000 2.012 23 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 23 L C 2.065 179.022 176.870 0.146 0.000 1.073 23 L CA 1.729 56.628 54.840 0.098 0.000 0.748 23 L CB -0.898 41.204 42.059 0.071 0.000 0.891 23 L HN 0.115 nan 8.230 nan 0.000 0.431 24 Y N 0.351 120.747 120.300 0.159 0.000 2.114 24 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 24 Y C 2.526 178.567 175.900 0.236 0.000 1.165 24 Y CA 2.254 60.521 58.100 0.279 0.000 1.148 24 Y CB -0.081 38.646 38.460 0.446 0.000 0.972 24 Y HN 0.186 nan 8.280 nan 0.000 0.504 25 K N -0.330 120.260 120.400 0.316 0.000 2.148 25 K HA -0.212 4.108 4.320 -0.000 0.000 0.204 25 K C 2.137 178.763 176.600 0.042 0.000 1.050 25 K CA 1.622 58.022 56.287 0.187 0.000 0.942 25 K CB -0.178 32.425 32.500 0.172 0.000 0.724 25 K HN 0.497 nan 8.250 nan 0.000 0.446 26 Q N 0.694 120.499 119.800 0.008 0.000 2.050 26 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 26 Q C 1.823 177.721 176.000 -0.170 0.000 0.980 26 Q CA 1.575 57.343 55.803 -0.058 0.000 0.840 26 Q CB 0.038 28.747 28.738 -0.049 0.000 0.898 26 Q HN 0.238 nan 8.270 nan 0.000 0.424 27 K N -0.562 119.652 120.400 -0.310 0.000 2.155 27 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 27 K C -0.119 175.959 176.600 -0.870 0.000 1.052 27 K CA 0.803 56.685 56.287 -0.675 0.000 0.948 27 K CB 0.301 32.206 32.500 -0.992 0.000 0.728 27 K HN 0.155 nan 8.250 nan 0.000 0.448 28 Y N -0.192 119.978 120.300 -0.217 0.000 2.662 28 Y HA 0.235 4.785 4.550 -0.000 0.000 0.358 28 Y C -2.207 173.642 175.900 -0.086 0.000 1.041 28 Y CA -2.583 55.398 58.100 -0.199 0.000 1.184 28 Y CB 1.054 39.279 38.460 -0.391 0.000 1.114 28 Y HN -0.021 nan 8.280 nan 0.000 0.650 29 P HA -0.076 nan 4.420 nan 0.000 0.222 29 P C 1.657 178.999 177.300 0.069 0.000 1.147 29 P CA 1.306 64.433 63.100 0.045 0.000 0.790 29 P CB 0.394 32.102 31.700 0.013 0.000 0.780 30 G N -0.441 108.406 108.800 0.079 0.000 2.534 30 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.217 30 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.217 30 G C 0.372 175.322 174.900 0.085 0.000 1.128 30 G CA 0.085 45.227 45.100 0.071 0.000 0.784 30 G HN 0.189 nan 8.290 nan 0.000 0.542 31 V N 1.108 121.098 119.914 0.126 0.000 2.432 31 V HA 0.192 4.312 4.120 -0.000 0.000 0.271 31 V C 0.199 176.370 176.094 0.127 0.000 1.046 31 V CA -0.952 61.436 62.300 0.148 0.000 0.945 31 V CB 1.542 33.529 31.823 0.273 0.000 0.992 31 V HN 0.355 nan 8.190 nan 0.000 0.471 32 E N 4.487 124.733 120.200 0.077 0.000 2.166 32 E HA 0.218 4.568 4.350 -0.000 0.000 0.279 32 E C -0.952 175.664 176.600 0.027 0.000 1.095 32 E CA -0.386 56.044 56.400 0.049 0.000 0.888 32 E CB 1.003 30.719 29.700 0.028 0.000 1.041 32 E HN 0.538 nan 8.360 nan 0.000 0.414 33 V N 6.905 126.831 119.914 0.021 0.000 2.385 33 V HA 0.175 4.295 4.120 -0.000 0.000 0.269 33 V C 0.109 176.161 176.094 -0.071 0.000 1.043 33 V CA -0.500 61.766 62.300 -0.057 0.000 0.906 33 V CB 0.712 32.490 31.823 -0.075 0.000 0.995 33 V HN 0.568 nan 8.190 nan 0.000 0.467 34 I N 4.839 125.351 120.570 -0.097 0.000 2.301 34 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 34 I C 0.606 176.656 176.117 -0.111 0.000 1.046 34 I CA 0.113 61.366 61.300 -0.077 0.000 1.282 34 I CB 0.600 38.569 38.000 -0.053 0.000 1.409 34 I HN 0.457 nan 8.210 nan 0.000 0.484 35 N N 6.104 124.751 118.700 -0.088 0.000 2.663 35 N HA 0.272 5.012 4.740 -0.000 0.000 0.250 35 N C -0.249 175.215 175.510 -0.077 0.000 1.129 35 N CA -0.252 52.745 53.050 -0.089 0.000 0.995 35 N CB 0.591 39.051 38.487 -0.046 0.000 1.324 35 N HN 0.647 nan 8.380 nan 0.000 0.512 36 A N 2.821 125.584 122.820 -0.096 0.000 2.922 36 A HA 0.265 4.585 4.320 -0.000 0.000 0.298 36 A C 0.611 178.024 177.584 -0.285 0.000 1.588 36 A CA -0.579 51.383 52.037 -0.125 0.000 1.288 36 A CB -0.918 18.060 19.000 -0.038 0.000 1.130 36 A HN 0.588 nan 8.150 nan 0.000 0.557 37 T N -1.161 113.267 114.554 -0.210 0.000 2.913 37 T HA 0.573 4.923 4.350 -0.000 0.000 0.287 37 T C -0.263 174.280 174.700 -0.262 0.000 1.008 37 T CA -0.645 61.312 62.100 -0.238 0.000 1.067 37 T CB 1.539 70.365 68.868 -0.071 0.000 0.996 37 T HN 0.285 nan 8.240 nan 0.000 0.513 38 V N 2.956 122.706 119.914 -0.273 0.000 2.349 38 V HA 0.313 4.433 4.120 -0.000 0.000 0.284 38 V C 0.506 176.577 176.094 -0.037 0.000 1.014 38 V CA -0.861 61.346 62.300 -0.156 0.000 0.826 38 V CB 1.344 33.064 31.823 -0.172 0.000 1.009 38 V HN 1.155 nan 8.190 nan 0.000 0.431 39 T N 3.471 118.022 114.554 -0.005 0.000 2.940 39 T HA 0.517 4.867 4.350 -0.000 0.000 0.309 39 T C 0.498 175.213 174.700 0.026 0.000 1.056 39 T CA 0.656 62.781 62.100 0.041 0.000 1.137 39 T CB 0.848 69.738 68.868 0.037 0.000 0.976 39 T HN 1.310 nan 8.240 nan 0.000 0.547 40 G N 1.358 110.190 108.800 0.054 0.000 2.163 40 G HA2 0.419 4.379 3.960 -0.000 0.000 0.191 40 G HA3 0.419 4.379 3.960 -0.000 0.000 0.191 40 G C -0.059 174.804 174.900 -0.062 0.000 1.517 40 G CA -0.616 44.485 45.100 0.001 0.000 1.024 40 G HN 0.911 nan 8.290 nan 0.000 0.664 41 G N 0.522 109.401 108.800 0.131 0.000 2.391 41 G HA2 0.543 4.503 3.960 -0.000 0.000 0.234 41 G HA3 0.543 4.503 3.960 -0.000 0.000 0.234 41 G C 1.400 175.810 174.900 -0.817 0.000 1.284 41 G CA 1.589 46.748 45.100 0.099 0.000 0.873 41 G HN 2.478 nan 8.290 nan 0.000 0.549 42 A N 0.644 122.870 122.820 -0.990 0.000 2.816 42 A HA 0.149 4.469 4.320 -0.000 0.000 0.270 42 A C 2.346 179.099 177.584 -1.385 0.000 1.413 42 A CA 1.859 53.236 52.037 -1.099 0.000 0.866 42 A CB -1.431 16.552 19.000 -1.694 0.000 1.032 42 A HN 3.048 nan 8.150 nan 0.000 0.642 43 G N -3.367 104.080 108.800 -2.256 0.000 2.155 43 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.257 43 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.257 43 G C 1.671 175.951 174.900 -1.033 0.000 0.983 43 G CA 1.523 45.161 45.100 -2.437 0.000 0.676 43 G HN 2.033 nan 8.290 nan 0.000 0.528 44 V N 0.663 120.148 119.914 -0.715 0.000 2.255 44 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 44 V C 2.545 178.487 176.094 -0.255 0.000 1.051 44 V CA 3.020 65.094 62.300 -0.376 0.000 1.018 44 V CB -0.334 31.352 31.823 -0.227 0.000 0.641 44 V HN 0.534 nan 8.190 nan 0.000 0.445 45 N N 0.749 119.318 118.700 -0.218 0.000 2.188 45 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 45 N C 1.849 177.315 175.510 -0.074 0.000 1.018 45 N CA 1.711 54.694 53.050 -0.112 0.000 0.858 45 N CB -0.761 37.683 38.487 -0.072 0.000 0.989 45 N HN 0.600 nan 8.380 nan 0.000 0.426 46 A N 1.633 124.387 122.820 -0.110 0.000 1.902 46 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 46 A C 2.251 179.923 177.584 0.147 0.000 1.181 46 A CA 1.152 53.238 52.037 0.081 0.000 0.623 46 A CB -0.455 18.625 19.000 0.134 0.000 0.818 46 A HN 0.213 nan 8.150 nan 0.000 0.443 47 R N -0.587 119.887 120.500 -0.043 0.000 2.096 47 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 47 R C 2.507 178.797 176.300 -0.017 0.000 1.139 47 R CA 1.489 57.563 56.100 -0.042 0.000 0.952 47 R CB -0.533 29.696 30.300 -0.119 0.000 0.854 47 R HN 0.534 nan 8.270 nan 0.000 0.436 48 A N 0.444 123.249 122.820 -0.026 0.000 1.877 48 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 48 A C 2.378 179.968 177.584 0.011 0.000 1.186 48 A CA 1.489 53.518 52.037 -0.013 0.000 0.620 48 A CB -0.564 18.423 19.000 -0.022 0.000 0.822 48 A HN 0.140 nan 8.150 nan 0.000 0.443 49 V N -0.290 119.657 119.914 0.055 0.000 2.295 49 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 49 V C 2.502 178.600 176.094 0.007 0.000 1.049 49 V CA 1.976 64.331 62.300 0.092 0.000 1.024 49 V CB -0.785 31.163 31.823 0.210 0.000 0.648 49 V HN 0.594 nan 8.190 nan 0.000 0.447 50 L N 0.336 121.516 121.223 -0.072 0.000 2.042 50 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 50 L C 2.413 179.113 176.870 -0.284 0.000 1.076 50 L CA 2.139 56.685 54.840 -0.489 0.000 0.749 50 L CB -0.800 40.841 42.059 -0.696 0.000 0.893 50 L HN 0.238 nan 8.230 nan 0.000 0.432 51 K N -1.380 118.997 120.400 -0.039 0.000 2.063 51 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 51 K C 1.864 178.482 176.600 0.029 0.000 1.048 51 K CA 2.003 58.373 56.287 0.137 0.000 0.928 51 K CB -0.199 32.366 32.500 0.108 0.000 0.713 51 K HN 0.438 nan 8.250 nan 0.000 0.442 52 T N 0.729 115.269 114.554 -0.023 0.000 2.746 52 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 52 T C 1.840 176.495 174.700 -0.075 0.000 1.039 52 T CA 1.224 63.304 62.100 -0.032 0.000 1.142 52 T CB -0.140 68.715 68.868 -0.021 0.000 0.866 52 T HN 0.310 nan 8.240 nan 0.000 0.444 53 R N 0.310 120.729 120.500 -0.136 0.000 2.073 53 R HA 0.037 4.377 4.340 -0.000 0.000 0.234 53 R C 2.626 178.782 176.300 -0.239 0.000 1.134 53 R CA 1.181 57.171 56.100 -0.183 0.000 0.952 53 R CB -0.282 29.864 30.300 -0.256 0.000 0.850 53 R HN 0.327 nan 8.270 nan 0.000 0.433 54 M N 0.560 119.939 119.600 -0.369 0.000 2.099 54 M HA -0.120 4.359 4.480 -0.000 0.000 0.262 54 M C 2.346 178.485 176.300 -0.268 0.000 1.067 54 M CA 1.569 56.561 55.300 -0.512 0.000 1.124 54 M CB -0.696 31.198 32.600 -1.177 0.000 1.353 54 M HN 0.166 nan 8.290 nan 0.000 0.410 55 L N -0.857 120.303 121.223 -0.105 0.000 2.217 55 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 55 L C 2.341 179.190 176.870 -0.036 0.000 1.107 55 L CA 0.886 55.723 54.840 -0.006 0.000 0.783 55 L CB -1.054 41.040 42.059 0.059 0.000 0.919 55 L HN 0.370 nan 8.230 nan 0.000 0.442 56 G N -0.797 107.967 108.800 -0.061 0.000 2.848 56 G HA2 0.183 4.143 3.960 -0.000 0.000 0.208 56 G HA3 0.183 4.143 3.960 -0.000 0.000 0.208 56 G C 1.218 176.082 174.900 -0.061 0.000 1.152 56 G CA 0.411 45.480 45.100 -0.052 0.000 0.789 56 G HN 0.497 nan 8.290 nan 0.000 0.531 57 G N 0.183 108.933 108.800 -0.084 0.000 2.198 57 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 57 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 57 G C 0.041 174.890 174.900 -0.086 0.000 1.042 57 G CA 0.407 45.459 45.100 -0.080 0.000 0.791 57 G HN 0.580 nan 8.290 nan 0.000 0.502 58 D N 0.294 120.624 120.400 -0.115 0.000 2.886 58 D HA 0.358 4.998 4.640 -0.000 0.000 0.355 58 D C -1.679 174.533 176.300 -0.147 0.000 1.274 58 D CA -1.532 52.406 54.000 -0.103 0.000 0.836 58 D CB 1.102 41.854 40.800 -0.080 0.000 1.109 58 D HN 0.270 nan 8.370 nan 0.000 0.488 59 P HA 0.184 nan 4.420 nan 0.000 0.269 59 P C -2.482 174.749 177.300 -0.114 0.000 1.215 59 P CA -1.006 61.977 63.100 -0.195 0.000 0.780 59 P CB 0.473 32.083 31.700 -0.149 0.000 0.898 60 P HA 0.106 nan 4.420 nan 0.000 0.277 60 P C 0.278 177.593 177.300 0.024 0.000 1.276 60 P CA -0.059 63.038 63.100 -0.005 0.000 0.788 60 P CB 0.775 32.518 31.700 0.071 0.000 1.114 61 D N -1.699 118.708 120.400 0.011 0.000 2.224 61 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 61 D C 0.803 177.121 176.300 0.030 0.000 0.965 61 D CA 1.582 55.581 54.000 -0.001 0.000 0.852 61 D CB 0.201 40.969 40.800 -0.053 0.000 0.947 61 D HN 0.357 nan 8.370 nan 0.000 0.494 62 T N -1.079 113.513 114.554 0.064 0.000 2.830 62 T HA 0.463 4.813 4.350 -0.000 0.000 0.322 62 T C -2.035 172.857 174.700 0.320 0.000 1.501 62 T CA -0.909 61.270 62.100 0.132 0.000 1.036 62 T CB 0.914 69.859 68.868 0.128 0.000 1.379 62 T HN -0.016 nan 8.240 nan 0.000 0.493 63 F N 0.972 121.103 119.950 0.301 0.000 2.608 63 F HA 0.640 5.167 4.527 -0.000 0.000 0.309 63 F C -0.400 175.366 175.800 -0.057 0.000 1.103 63 F CA -1.216 56.924 58.000 0.233 0.000 0.954 63 F CB 1.565 40.590 39.000 0.042 0.000 1.267 63 F HN 0.641 nan 8.300 nan 0.000 0.444 64 Q N 2.594 122.275 119.800 -0.199 0.000 2.286 64 Q HA 0.454 4.794 4.340 -0.000 0.000 0.290 64 Q C -1.518 174.304 176.000 -0.297 0.000 1.049 64 Q CA 0.032 55.299 55.803 -0.892 0.000 0.923 64 Q CB 1.095 29.073 28.738 -1.267 0.000 1.183 64 Q HN 0.889 nan 8.270 nan 0.000 0.383 65 V N 4.529 124.209 119.914 -0.389 0.000 3.000 65 V HA 0.261 4.381 4.120 -0.000 0.000 0.300 65 V C -1.659 174.362 176.094 -0.121 0.000 1.251 65 V CA -0.682 61.578 62.300 -0.065 0.000 0.972 65 V CB 2.179 34.099 31.823 0.162 0.000 1.065 65 V HN 1.027 nan 8.190 nan 0.000 0.431 66 H N 4.086 123.228 119.070 0.120 0.000 2.722 66 H HA 0.624 5.179 4.556 -0.000 0.000 0.328 66 H C 0.754 176.123 175.328 0.068 0.000 1.067 66 H CA 0.465 56.573 56.048 0.100 0.000 1.447 66 H CB 1.389 31.239 29.762 0.147 0.000 1.469 66 H HN 1.009 nan 8.280 nan 0.000 0.544 67 A N 3.306 126.241 122.820 0.193 0.000 2.511 67 A HA 0.461 4.781 4.320 -0.000 0.000 0.242 67 A C 1.153 178.807 177.584 0.118 0.000 1.069 67 A CA 0.735 52.846 52.037 0.125 0.000 0.763 67 A CB -0.491 18.564 19.000 0.092 0.000 1.001 67 A HN 1.043 nan 8.150 nan 0.000 0.498 68 G N 0.930 109.781 108.800 0.085 0.000 2.341 68 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.196 68 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.196 68 G C 0.591 175.493 174.900 0.003 0.000 1.231 68 G CA -0.006 45.123 45.100 0.049 0.000 1.155 68 G HN 0.599 nan 8.290 nan 0.000 0.529 69 M N 0.829 120.407 119.600 -0.038 0.000 2.296 69 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 69 M C 2.113 178.362 176.300 -0.084 0.000 1.064 69 M CA 2.157 57.406 55.300 -0.085 0.000 1.109 69 M CB -1.321 31.218 32.600 -0.102 0.000 1.396 69 M HN 0.770 nan 8.290 nan 0.000 0.430 70 E N 0.700 120.882 120.200 -0.029 0.000 2.038 70 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 70 E C 2.060 178.650 176.600 -0.016 0.000 1.000 70 E CA 1.380 57.778 56.400 -0.005 0.000 0.803 70 E CB -0.115 29.648 29.700 0.105 0.000 0.750 70 E HN 0.335 nan 8.360 nan 0.000 0.448 71 L N 0.882 122.125 121.223 0.033 0.000 1.994 71 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 71 L C 2.246 179.073 176.870 -0.071 0.000 1.071 71 L CA 1.591 56.461 54.840 0.051 0.000 0.745 71 L CB -0.502 41.609 42.059 0.087 0.000 0.892 71 L HN 0.241 nan 8.230 nan 0.000 0.431 72 I N 0.238 120.711 120.570 -0.161 0.000 2.202 72 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 72 I C 2.478 178.350 176.117 -0.408 0.000 1.091 72 I CA 1.566 62.644 61.300 -0.370 0.000 1.368 72 I CB -2.283 35.426 38.000 -0.485 0.000 1.058 72 I HN 0.438 nan 8.210 nan 0.000 0.410 73 G N -0.999 107.614 108.800 -0.311 0.000 2.848 73 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.208 73 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.208 73 G C 1.413 176.131 174.900 -0.303 0.000 1.152 73 G CA 0.832 45.763 45.100 -0.281 0.000 0.789 73 G HN 0.355 nan 8.290 nan 0.000 0.531 74 T N -0.969 113.365 114.554 -0.366 0.000 3.499 74 T HA 0.054 4.404 4.350 -0.000 0.000 0.227 74 T C 1.693 176.016 174.700 -0.629 0.000 0.946 74 T CA 0.124 61.848 62.100 -0.628 0.000 1.368 74 T CB -0.079 68.319 68.868 -0.783 0.000 1.227 74 T HN 0.406 nan 8.240 nan 0.000 0.398 75 W N 0.995 122.249 121.300 -0.076 0.000 2.737 75 W HA 0.225 4.885 4.660 -0.000 0.000 0.262 75 W C 2.116 178.550 176.519 -0.142 0.000 1.282 75 W CA -0.271 57.041 57.345 -0.056 0.000 1.386 75 W CB -0.128 29.380 29.460 0.080 0.000 1.099 75 W HN 0.039 nan 8.180 nan 0.000 0.621 76 V N 0.547 120.400 119.914 -0.101 0.000 2.346 76 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 76 V C 2.200 178.078 176.094 -0.361 0.000 1.037 76 V CA 1.851 63.896 62.300 -0.425 0.000 1.029 76 V CB -1.074 30.308 31.823 -0.735 0.000 0.663 76 V HN 0.154 nan 8.190 nan 0.000 0.454 77 V N -0.692 119.050 119.914 -0.286 0.000 2.759 77 V HA -0.005 4.115 4.120 -0.000 0.000 0.256 77 V C 2.149 178.189 176.094 -0.091 0.000 1.080 77 V CA 1.702 63.902 62.300 -0.166 0.000 1.101 77 V CB -1.175 30.551 31.823 -0.161 0.000 0.698 77 V HN 0.374 nan 8.190 nan 0.000 0.477 78 A N 0.150 122.929 122.820 -0.069 0.000 2.238 78 A HA 0.146 4.466 4.320 -0.000 0.000 0.208 78 A C 1.045 178.659 177.584 0.050 0.000 1.177 78 A CA 0.445 52.494 52.037 0.020 0.000 0.804 78 A CB -0.849 18.214 19.000 0.105 0.000 0.823 78 A HN 0.716 nan 8.150 nan 0.000 0.482 79 N N -0.574 118.118 118.700 -0.012 0.000 2.727 79 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 79 N C 0.327 175.871 175.510 0.058 0.000 1.048 79 N CA 0.790 53.840 53.050 0.000 0.000 0.714 79 N CB -0.494 38.010 38.487 0.029 0.000 0.959 79 N HN 0.485 nan 8.380 nan 0.000 0.544 80 R N -0.822 119.733 120.500 0.092 0.000 2.334 80 R HA 0.272 4.612 4.340 -0.000 0.000 0.212 80 R C 0.587 176.957 176.300 0.116 0.000 0.897 80 R CA 0.346 56.510 56.100 0.107 0.000 1.056 80 R CB 0.355 30.745 30.300 0.150 0.000 1.046 80 R HN 0.236 nan 8.270 nan 0.000 0.513 81 M N 0.574 120.259 119.600 0.143 0.000 2.508 81 M HA 0.351 4.831 4.480 -0.000 0.000 0.327 81 M C -0.024 176.495 176.300 0.366 0.000 1.160 81 M CA -0.733 54.709 55.300 0.236 0.000 0.980 81 M CB 1.773 34.539 32.600 0.277 0.000 1.693 81 M HN -0.154 nan 8.290 nan 0.000 0.452 82 E N 1.169 121.569 120.200 0.333 0.000 2.283 82 E HA 0.117 4.467 4.350 -0.000 0.000 0.278 82 E C -0.885 175.907 176.600 0.320 0.000 1.027 82 E CA -0.457 56.128 56.400 0.308 0.000 0.843 82 E CB 1.102 30.910 29.700 0.180 0.000 1.062 82 E HN 0.401 nan 8.360 nan 0.000 0.401 83 D N 2.819 123.304 120.400 0.141 0.000 2.417 83 D HA -0.015 4.625 4.640 -0.000 0.000 0.250 83 D C 0.248 176.467 176.300 -0.135 0.000 1.166 83 D CA 0.221 54.007 54.000 -0.357 0.000 0.881 83 D CB 0.681 41.219 40.800 -0.436 0.000 1.164 83 D HN 0.369 nan 8.370 nan 0.000 0.467 84 L N 2.782 123.922 121.223 -0.139 0.000 2.667 84 L HA 0.079 4.419 4.340 -0.000 0.000 0.232 84 L C 2.084 179.036 176.870 0.138 0.000 1.138 84 L CA -0.263 54.641 54.840 0.106 0.000 0.921 84 L CB -0.054 42.205 42.059 0.334 0.000 1.180 84 L HN 0.285 nan 8.230 nan 0.000 0.487 85 S N 1.348 116.992 115.700 -0.093 0.000 2.372 85 S HA -0.290 4.180 4.470 -0.000 0.000 0.227 85 S C 2.282 176.916 174.600 0.057 0.000 1.044 85 S CA 1.850 60.007 58.200 -0.072 0.000 1.050 85 S CB -0.143 62.967 63.200 -0.151 0.000 0.901 85 S HN 0.588 nan 8.310 nan 0.000 0.447 86 A N 0.847 123.684 122.820 0.028 0.000 1.930 86 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 86 A C 2.109 179.706 177.584 0.022 0.000 1.175 86 A CA 1.257 53.307 52.037 0.022 0.000 0.627 86 A CB -0.587 18.415 19.000 0.004 0.000 0.815 86 A HN 0.415 nan 8.150 nan 0.000 0.443 87 L N -1.581 119.677 121.223 0.059 0.000 2.046 87 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 87 L C 2.156 178.918 176.870 -0.180 0.000 1.077 87 L CA 1.873 56.687 54.840 -0.044 0.000 0.747 87 L CB -0.703 41.385 42.059 0.048 0.000 0.896 87 L HN 0.333 nan 8.230 nan 0.000 0.432 88 F N -0.078 119.829 119.950 -0.072 0.000 2.126 88 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 88 F C 2.754 178.503 175.800 -0.086 0.000 1.096 88 F CA 1.847 59.868 58.000 0.035 0.000 1.255 88 F CB -0.590 38.551 39.000 0.234 0.000 0.997 88 F HN 0.111 nan 8.300 nan 0.000 0.479 89 R N 0.899 121.471 120.500 0.121 0.000 2.080 89 R HA -0.231 4.109 4.340 -0.000 0.000 0.236 89 R C 2.228 178.481 176.300 -0.079 0.000 1.137 89 R CA 2.146 58.261 56.100 0.026 0.000 0.943 89 R CB -1.045 29.267 30.300 0.019 0.000 0.846 89 R HN 0.458 nan 8.270 nan 0.000 0.431 90 Q N -0.291 119.428 119.800 -0.135 0.000 2.096 90 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 90 Q C 0.948 176.773 176.000 -0.292 0.000 0.982 90 Q CA 1.860 57.552 55.803 -0.185 0.000 0.850 90 Q CB 0.013 28.644 28.738 -0.179 0.000 0.901 90 Q HN 0.375 nan 8.270 nan 0.000 0.422 91 E N -0.909 118.966 120.200 -0.542 0.000 2.474 91 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 91 E C 0.744 177.015 176.600 -0.548 0.000 1.041 91 E CA 0.703 56.635 56.400 -0.781 0.000 0.874 91 E CB 0.715 29.293 29.700 -1.870 0.000 0.914 91 E HN 0.583 nan 8.360 nan 0.000 0.498 92 G N 1.248 109.868 108.800 -0.299 0.000 2.198 92 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 92 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 92 G C 0.357 175.318 174.900 0.102 0.000 1.042 92 G CA 0.293 45.352 45.100 -0.069 0.000 0.791 92 G HN 0.200 nan 8.290 nan 0.000 0.502 93 W N -0.873 120.445 121.300 0.030 0.000 2.863 93 W HA 0.381 5.041 4.660 -0.000 0.000 0.258 93 W C 1.992 178.702 176.519 0.319 0.000 1.298 93 W CA 0.334 57.721 57.345 0.069 0.000 1.451 93 W CB -0.681 28.712 29.460 -0.111 0.000 1.107 93 W HN 0.354 nan 8.180 nan 0.000 0.641 94 L N 0.937 122.475 121.223 0.524 0.000 2.191 94 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 94 L C 1.828 178.861 176.870 0.273 0.000 1.103 94 L CA 1.940 57.027 54.840 0.411 0.000 0.769 94 L CB -0.511 41.700 42.059 0.253 0.000 0.908 94 L HN -0.113 nan 8.230 nan 0.000 0.438 95 Q N -1.654 118.264 119.800 0.196 0.000 2.219 95 Q HA 0.310 4.650 4.340 -0.000 0.000 0.209 95 Q C 1.521 177.556 176.000 0.058 0.000 0.854 95 Q CA 0.662 56.534 55.803 0.114 0.000 0.960 95 Q CB 0.560 29.341 28.738 0.072 0.000 1.116 95 Q HN 0.512 nan 8.270 nan 0.000 0.500 96 A N -0.311 122.524 122.820 0.025 0.000 2.220 96 A HA 0.302 4.622 4.320 -0.000 0.000 0.211 96 A C 0.137 177.436 177.584 -0.474 0.000 1.176 96 A CA 0.272 52.159 52.037 -0.250 0.000 0.834 96 A CB 0.374 19.143 19.000 -0.385 0.000 0.868 96 A HN 0.116 nan 8.150 nan 0.000 0.488 97 F N -0.921 119.091 119.950 0.103 0.000 2.588 97 F HA 0.529 5.056 4.527 -0.000 0.000 0.314 97 F C -2.592 173.272 175.800 0.107 0.000 1.069 97 F CA -2.935 55.123 58.000 0.097 0.000 0.931 97 F CB 1.181 40.249 39.000 0.113 0.000 1.260 97 F HN -0.216 nan 8.300 nan 0.000 0.465 98 P HA 0.053 nan 4.420 nan 0.000 0.266 98 P C 0.605 178.005 177.300 0.166 0.000 1.195 98 P CA -0.157 63.053 63.100 0.183 0.000 0.768 98 P CB 0.827 32.634 31.700 0.179 0.000 0.838 99 K N 2.219 122.675 120.400 0.094 0.000 2.097 99 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 99 K C 2.072 178.718 176.600 0.075 0.000 1.049 99 K CA 1.875 58.212 56.287 0.082 0.000 0.933 99 K CB -0.838 31.689 32.500 0.045 0.000 0.717 99 K HN 0.673 nan 8.250 nan 0.000 0.442 100 G N 1.389 110.223 108.800 0.056 0.000 2.422 100 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 100 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 100 G C 1.378 176.344 174.900 0.111 0.000 1.146 100 G CA 0.613 45.751 45.100 0.064 0.000 0.769 100 G HN 0.282 nan 8.290 nan 0.000 0.547 101 L N 0.628 121.944 121.223 0.154 0.000 2.109 101 L HA 0.111 4.451 4.340 -0.000 0.000 0.207 101 L C 2.513 179.438 176.870 0.091 0.000 1.086 101 L CA 1.011 55.943 54.840 0.153 0.000 0.760 101 L CB -0.265 41.916 42.059 0.203 0.000 0.910 101 L HN 0.057 nan 8.230 nan 0.000 0.437 102 I N 0.024 120.658 120.570 0.107 0.000 2.208 102 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 102 I C 2.105 178.247 176.117 0.042 0.000 1.097 102 I CA 1.316 62.655 61.300 0.065 0.000 1.363 102 I CB -1.455 36.604 38.000 0.099 0.000 1.051 102 I HN 0.316 nan 8.210 nan 0.000 0.413 103 D N 0.443 120.881 120.400 0.064 0.000 2.144 103 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 103 D C 2.200 178.553 176.300 0.089 0.000 0.984 103 D CA 0.817 54.859 54.000 0.069 0.000 0.834 103 D CB -0.196 40.645 40.800 0.068 0.000 0.955 103 D HN 0.153 nan 8.370 nan 0.000 0.465 104 L N 1.041 122.317 121.223 0.089 0.000 2.141 104 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 104 L C 2.062 178.993 176.870 0.102 0.000 1.094 104 L CA 1.132 56.029 54.840 0.095 0.000 0.763 104 L CB -0.413 41.706 42.059 0.099 0.000 0.908 104 L HN 0.140 nan 8.230 nan 0.000 0.437 105 I N -4.683 115.938 120.570 0.085 0.000 3.793 105 I HA 0.177 4.347 4.170 -0.000 0.000 0.315 105 I C 0.380 176.598 176.117 0.168 0.000 1.275 105 I CA -0.141 61.222 61.300 0.105 0.000 1.214 105 I CB -0.184 37.834 38.000 0.031 0.000 1.018 105 I HN -0.051 nan 8.210 nan 0.000 0.439 106 S N 0.633 116.430 115.700 0.162 0.000 2.525 106 S HA 0.609 5.079 4.470 -0.000 0.000 0.290 106 S C -1.204 173.649 174.600 0.422 0.000 1.152 106 S CA -0.276 58.038 58.200 0.190 0.000 1.072 106 S CB 1.471 64.705 63.200 0.057 0.000 1.027 106 S HN 0.378 nan 8.310 nan 0.000 0.500 107 Y N 1.531 122.063 120.300 0.387 0.000 2.474 107 Y HA 0.250 4.800 4.550 -0.000 0.000 0.326 107 Y C -0.546 175.586 175.900 0.387 0.000 1.160 107 Y CA -0.962 57.345 58.100 0.345 0.000 1.056 107 Y CB 0.813 39.432 38.460 0.265 0.000 1.330 107 Y HN 0.654 nan 8.280 nan 0.000 0.447 108 K N 4.170 124.370 120.400 -0.333 0.000 3.078 108 K HA -0.250 4.070 4.320 -0.000 0.000 0.261 108 K C 0.954 177.566 176.600 0.021 0.000 0.947 108 K CA 1.428 57.585 56.287 -0.217 0.000 0.702 108 K CB -1.699 30.652 32.500 -0.250 0.000 1.318 108 K HN 1.581 nan 8.250 nan 0.000 0.473 109 G N -1.687 107.124 108.800 0.018 0.000 2.253 109 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 109 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 109 G C 0.513 175.369 174.900 -0.073 0.000 0.998 109 G CA 0.552 45.645 45.100 -0.011 0.000 0.621 109 G HN 0.858 nan 8.290 nan 0.000 0.524 110 G N -0.449 108.318 108.800 -0.054 0.000 2.504 110 G HA2 0.623 4.583 3.960 -0.000 0.000 0.288 110 G HA3 0.623 4.583 3.960 -0.000 0.000 0.288 110 G C -0.304 174.092 174.900 -0.839 0.000 1.182 110 G CA -0.622 44.118 45.100 -0.599 0.000 0.894 110 G HN 0.678 nan 8.290 nan 0.000 0.521 111 I N -0.129 119.815 120.570 -1.043 0.000 2.406 111 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 111 I C -0.429 175.261 176.117 -0.711 0.000 0.999 111 I CA -0.492 60.342 61.300 -0.777 0.000 1.124 111 I CB 2.088 39.617 38.000 -0.784 0.000 1.289 111 I HN 0.725 nan 8.210 nan 0.000 0.441 112 W N 3.784 125.074 121.300 -0.017 0.000 2.975 112 W HA 0.184 4.844 4.660 -0.000 0.000 0.316 112 W C 0.811 177.370 176.519 0.067 0.000 1.131 112 W CA -0.155 57.220 57.345 0.050 0.000 1.624 112 W CB 0.582 30.080 29.460 0.063 0.000 1.038 112 W HN 0.526 nan 8.180 nan 0.000 0.571 113 S N -1.096 114.742 115.700 0.230 0.000 2.656 113 S HA 0.686 5.156 4.470 -0.000 0.000 0.273 113 S C -1.202 173.540 174.600 0.237 0.000 1.168 113 S CA -0.967 57.350 58.200 0.196 0.000 0.817 113 S CB 2.039 65.299 63.200 0.100 0.000 1.146 113 S HN -0.251 nan 8.310 nan 0.000 0.475 114 V N 2.432 122.436 119.914 0.149 0.000 2.357 114 V HA 0.534 4.654 4.120 -0.000 0.000 0.284 114 V C -2.567 173.438 176.094 -0.149 0.000 1.018 114 V CA -1.881 60.393 62.300 -0.043 0.000 0.841 114 V CB 1.051 32.791 31.823 -0.139 0.000 0.991 114 V HN 0.794 nan 8.190 nan 0.000 0.437 115 P HA 0.188 nan 4.420 nan 0.000 0.281 115 P C 0.391 177.581 177.300 -0.183 0.000 1.252 115 P CA 0.101 63.050 63.100 -0.250 0.000 0.778 115 P CB 2.011 33.517 31.700 -0.322 0.000 0.895 116 V N 2.014 121.911 119.914 -0.028 0.000 3.471 116 V HA 0.113 4.233 4.120 -0.000 0.000 0.258 116 V C 0.180 176.274 176.094 0.001 0.000 1.192 116 V CA 1.163 63.476 62.300 0.022 0.000 1.116 116 V CB -0.535 31.380 31.823 0.153 0.000 0.792 116 V HN 0.809 nan 8.190 nan 0.000 0.459 117 N N -0.753 117.932 118.700 -0.025 0.000 3.179 117 N HA 0.332 5.072 4.740 -0.000 0.000 0.250 117 N C -1.642 173.783 175.510 -0.142 0.000 1.507 117 N CA -0.655 52.339 53.050 -0.094 0.000 0.883 117 N CB 1.075 39.477 38.487 -0.141 0.000 1.435 117 N HN -0.139 nan 8.380 nan 0.000 0.532 118 I N 0.769 121.188 120.570 -0.252 0.000 2.478 118 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 118 I C -0.669 175.351 176.117 -0.162 0.000 1.042 118 I CA -0.239 60.882 61.300 -0.299 0.000 1.067 118 I CB 1.120 38.652 38.000 -0.779 0.000 1.233 118 I HN 0.577 nan 8.210 nan 0.000 0.431 119 H N 4.887 124.013 119.070 0.093 0.000 2.533 119 H HA 0.494 5.050 4.556 -0.000 0.000 0.343 119 H C -0.428 175.005 175.328 0.176 0.000 1.160 119 H CA -0.562 55.592 56.048 0.177 0.000 1.218 119 H CB 2.632 32.595 29.762 0.336 0.000 1.566 119 H HN 0.433 nan 8.280 nan 0.000 0.522 120 R N 0.553 121.161 120.500 0.181 0.000 2.514 120 R HA 0.208 4.548 4.340 -0.000 0.000 0.301 120 R C 0.653 176.861 176.300 -0.153 0.000 0.962 120 R CA -0.232 55.768 56.100 -0.166 0.000 0.882 120 R CB 1.261 31.173 30.300 -0.647 0.000 1.143 120 R HN 0.587 nan 8.270 nan 0.000 0.452 121 S N 2.433 118.064 115.700 -0.115 0.000 2.404 121 S HA -0.061 4.409 4.470 -0.000 0.000 0.223 121 S C 0.598 175.172 174.600 -0.045 0.000 1.040 121 S CA 0.463 58.632 58.200 -0.052 0.000 0.957 121 S CB 0.065 63.218 63.200 -0.077 0.000 0.826 121 S HN 0.788 nan 8.310 nan 0.000 0.491 122 N N 2.306 120.911 118.700 -0.158 0.000 3.298 122 N HA 0.182 4.922 4.740 -0.000 0.000 0.292 122 N C -0.973 174.427 175.510 -0.183 0.000 1.271 122 N CA -0.114 52.848 53.050 -0.147 0.000 1.184 122 N CB 0.408 38.782 38.487 -0.189 0.000 1.452 122 N HN 0.146 nan 8.380 nan 0.000 0.534 123 V N 1.150 120.954 119.914 -0.182 0.000 2.604 123 V HA 0.422 4.542 4.120 -0.000 0.000 0.305 123 V C -0.015 175.806 176.094 -0.454 0.000 1.043 123 V CA -0.870 61.196 62.300 -0.390 0.000 0.888 123 V CB 2.082 33.532 31.823 -0.622 0.000 0.995 123 V HN 0.517 nan 8.190 nan 0.000 0.429 124 M N 4.559 123.896 119.600 -0.438 0.000 2.205 124 M HA 0.515 4.995 4.480 -0.000 0.000 0.344 124 M C -1.804 174.372 176.300 -0.207 0.000 1.085 124 M CA -0.235 54.941 55.300 -0.207 0.000 1.001 124 M CB 1.131 33.696 32.600 -0.058 0.000 1.626 124 M HN 0.709 nan 8.290 nan 0.000 0.442 125 W N 5.503 127.006 121.300 0.339 0.000 2.570 125 W HA 0.622 5.282 4.660 -0.000 0.000 0.337 125 W C -0.949 175.859 176.519 0.481 0.000 1.067 125 W CA -0.165 57.366 57.345 0.310 0.000 1.229 125 W CB 0.826 30.392 29.460 0.176 0.000 1.355 125 W HN 0.616 nan 8.180 nan 0.000 0.555 126 Y N -0.579 120.061 120.300 0.567 0.000 2.713 126 Y HA 0.687 5.237 4.550 -0.000 0.000 0.335 126 Y C -1.917 174.192 175.900 0.349 0.000 1.222 126 Y CA -1.910 56.444 58.100 0.424 0.000 1.061 126 Y CB 0.479 39.209 38.460 0.450 0.000 1.314 126 Y HN 0.153 nan 8.280 nan 0.000 0.453 127 L N 3.420 124.902 121.223 0.432 0.000 2.277 127 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 127 L C -1.888 175.149 176.870 0.278 0.000 1.028 127 L CA -2.348 52.648 54.840 0.260 0.000 0.835 127 L CB 1.194 43.344 42.059 0.152 0.000 1.215 127 L HN 0.524 nan 8.230 nan 0.000 0.425 128 P HA -0.219 nan 4.420 nan 0.000 0.217 128 P C 1.332 178.677 177.300 0.075 0.000 1.151 128 P CA 1.653 64.883 63.100 0.217 0.000 0.849 128 P CB 0.378 32.141 31.700 0.105 0.000 0.787 129 A N -0.488 122.340 122.820 0.013 0.000 1.930 129 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 129 A C 2.082 179.560 177.584 -0.176 0.000 1.175 129 A CA 1.472 53.470 52.037 -0.064 0.000 0.627 129 A CB -0.778 18.185 19.000 -0.062 0.000 0.815 129 A HN 0.048 nan 8.150 nan 0.000 0.443 130 K N 0.103 120.361 120.400 -0.237 0.000 2.062 130 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 130 K C 1.904 178.170 176.600 -0.556 0.000 1.051 130 K CA 0.934 56.839 56.287 -0.637 0.000 0.941 130 K CB -0.720 31.347 32.500 -0.721 0.000 0.719 130 K HN 0.532 nan 8.250 nan 0.000 0.440 131 L N 1.148 122.321 121.223 -0.083 0.000 2.046 131 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 131 L C 2.727 179.628 176.870 0.052 0.000 1.077 131 L CA 1.260 56.171 54.840 0.119 0.000 0.747 131 L CB -0.529 41.607 42.059 0.128 0.000 0.896 131 L HN 0.242 nan 8.230 nan 0.000 0.432 132 K N 0.630 121.021 120.400 -0.015 0.000 2.032 132 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 132 K C 2.035 178.603 176.600 -0.052 0.000 1.048 132 K CA 1.674 57.948 56.287 -0.022 0.000 0.927 132 K CB -0.335 32.146 32.500 -0.032 0.000 0.712 132 K HN 0.338 nan 8.250 nan 0.000 0.441 133 G N 0.432 109.136 108.800 -0.161 0.000 2.442 133 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 133 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 133 G C 1.030 175.875 174.900 -0.092 0.000 1.141 133 G CA 0.544 45.522 45.100 -0.203 0.000 0.763 133 G HN 0.385 nan 8.290 nan 0.000 0.554 134 W N 0.255 121.545 121.300 -0.018 0.000 2.905 134 W HA 0.312 4.972 4.660 -0.000 0.000 0.251 134 W C 1.725 178.231 176.519 -0.022 0.000 1.305 134 W CA 0.311 57.640 57.345 -0.027 0.000 1.465 134 W CB -0.575 28.856 29.460 -0.048 0.000 1.122 134 W HN 0.409 nan 8.180 nan 0.000 0.659 135 G N 1.077 109.978 108.800 0.168 0.000 2.182 135 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.248 135 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.248 135 G C -0.269 174.687 174.900 0.093 0.000 1.042 135 G CA 0.245 45.404 45.100 0.099 0.000 0.775 135 G HN 0.348 nan 8.290 nan 0.000 0.501 136 V N -3.310 116.674 119.914 0.117 0.000 3.001 136 V HA 0.859 4.979 4.120 -0.000 0.000 0.314 136 V C -0.045 176.088 176.094 0.064 0.000 1.099 136 V CA -1.510 60.845 62.300 0.091 0.000 0.989 136 V CB 1.886 33.779 31.823 0.117 0.000 1.040 136 V HN 0.272 nan 8.190 nan 0.000 0.434 137 N N 1.786 120.504 118.700 0.029 0.000 2.477 137 N HA 0.664 5.404 4.740 -0.000 0.000 0.284 137 N C -2.939 172.536 175.510 -0.058 0.000 1.182 137 N CA -1.605 51.431 53.050 -0.024 0.000 0.949 137 N CB 1.216 39.679 38.487 -0.039 0.000 1.204 137 N HN 0.585 nan 8.380 nan 0.000 0.526 138 P HA 0.129 nan 4.420 nan 0.000 0.271 138 P C -2.520 174.628 177.300 -0.253 0.000 1.233 138 P CA -0.846 62.059 63.100 -0.325 0.000 0.764 138 P CB -0.115 31.255 31.700 -0.551 0.000 0.825 139 P HA 0.211 nan 4.420 nan 0.000 0.276 139 P C 0.260 177.393 177.300 -0.280 0.000 1.235 139 P CA -0.085 62.866 63.100 -0.249 0.000 0.772 139 P CB 1.244 32.803 31.700 -0.234 0.000 0.871 140 R N 0.638 121.009 120.500 -0.215 0.000 2.290 140 R HA 0.132 4.472 4.340 -0.000 0.000 0.197 140 R C 0.808 176.952 176.300 -0.261 0.000 0.913 140 R CA 0.519 56.487 56.100 -0.220 0.000 1.040 140 R CB 0.240 30.454 30.300 -0.143 0.000 0.992 140 R HN 0.617 nan 8.270 nan 0.000 0.500 141 T N -4.879 109.524 114.554 -0.251 0.000 2.883 141 T HA 0.196 4.546 4.350 -0.000 0.000 0.296 141 T C 0.240 174.795 174.700 -0.241 0.000 1.117 141 T CA -0.936 61.019 62.100 -0.243 0.000 1.006 141 T CB 1.129 69.945 68.868 -0.086 0.000 1.191 141 T HN 0.166 nan 8.240 nan 0.000 0.508 142 W N 0.476 121.755 121.300 -0.035 0.000 2.374 142 W HA 0.004 4.664 4.660 -0.000 0.000 0.288 142 W C 1.738 178.307 176.519 0.083 0.000 1.218 142 W CA 0.715 58.054 57.345 -0.009 0.000 1.245 142 W CB -0.168 29.249 29.460 -0.072 0.000 1.126 142 W HN 0.741 nan 8.180 nan 0.000 0.545 143 D N 0.334 120.872 120.400 0.230 0.000 2.092 143 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 143 D C 1.809 178.189 176.300 0.132 0.000 0.994 143 D CA 1.514 55.611 54.000 0.162 0.000 0.828 143 D CB -0.459 40.400 40.800 0.099 0.000 0.963 143 D HN 0.164 nan 8.370 nan 0.000 0.450 144 K N -0.359 120.086 120.400 0.076 0.000 2.148 144 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 144 K C 2.077 178.708 176.600 0.052 0.000 1.050 144 K CA 0.396 56.703 56.287 0.034 0.000 0.942 144 K CB -0.234 32.252 32.500 -0.024 0.000 0.724 144 K HN 0.109 nan 8.250 nan 0.000 0.446 145 F N 1.941 121.849 119.950 -0.070 0.000 2.095 145 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 145 F C 1.767 177.618 175.800 0.085 0.000 1.104 145 F CA 1.392 59.358 58.000 -0.056 0.000 1.232 145 F CB -0.151 38.826 39.000 -0.040 0.000 0.987 145 F HN -0.119 nan 8.300 nan 0.000 0.475 146 L N -0.056 121.379 121.223 0.354 0.000 2.017 146 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 146 L C 2.834 179.735 176.870 0.052 0.000 1.073 146 L CA 1.244 56.217 54.840 0.223 0.000 0.745 146 L CB -1.274 40.939 42.059 0.256 0.000 0.894 146 L HN 0.279 nan 8.230 nan 0.000 0.432 147 A N -0.540 122.309 122.820 0.049 0.000 1.877 147 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 147 A C 2.358 179.927 177.584 -0.026 0.000 1.186 147 A CA 2.317 54.362 52.037 0.013 0.000 0.620 147 A CB -0.934 18.079 19.000 0.022 0.000 0.822 147 A HN 0.371 nan 8.150 nan 0.000 0.443 148 T N -0.876 113.650 114.554 -0.047 0.000 2.788 148 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 148 T C 1.878 176.516 174.700 -0.104 0.000 1.044 148 T CA 1.553 63.620 62.100 -0.056 0.000 1.139 148 T CB -0.622 68.229 68.868 -0.027 0.000 0.867 148 T HN 0.572 nan 8.240 nan 0.000 0.454 149 C N 1.033 120.225 119.300 -0.179 0.000 2.446 149 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 149 C C 2.877 177.790 174.990 -0.129 0.000 1.275 149 C CA 0.667 59.566 59.018 -0.198 0.000 1.727 149 C CB -0.950 26.638 27.740 -0.253 0.000 2.010 149 C HN 0.517 nan 8.230 nan 0.000 0.486 150 Q N 1.137 120.889 119.800 -0.080 0.000 2.061 150 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 150 Q C 2.076 178.034 176.000 -0.071 0.000 0.984 150 Q CA 2.604 58.374 55.803 -0.056 0.000 0.846 150 Q CB -0.907 27.817 28.738 -0.024 0.000 0.902 150 Q HN 0.605 nan 8.270 nan 0.000 0.421 151 T N 0.963 115.475 114.554 -0.070 0.000 2.699 151 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 151 T C 1.717 176.340 174.700 -0.128 0.000 1.036 151 T CA 1.552 63.607 62.100 -0.074 0.000 1.147 151 T CB -0.299 68.538 68.868 -0.050 0.000 0.862 151 T HN 0.245 nan 8.240 nan 0.000 0.446 152 L N 0.179 121.283 121.223 -0.198 0.000 2.141 152 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 152 L C 2.624 179.316 176.870 -0.297 0.000 1.094 152 L CA 1.226 55.855 54.840 -0.350 0.000 0.763 152 L CB -0.393 41.370 42.059 -0.492 0.000 0.908 152 L HN 0.197 nan 8.230 nan 0.000 0.437 153 K N -0.134 120.149 120.400 -0.194 0.000 2.097 153 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 153 K C 2.098 178.634 176.600 -0.107 0.000 1.049 153 K CA 1.310 57.514 56.287 -0.138 0.000 0.933 153 K CB -0.096 32.350 32.500 -0.090 0.000 0.717 153 K HN 0.391 nan 8.250 nan 0.000 0.442 154 Q N 0.463 120.206 119.800 -0.094 0.000 2.291 154 Q HA -0.071 4.269 4.340 -0.000 0.000 0.205 154 Q C 0.996 176.961 176.000 -0.059 0.000 0.970 154 Q CA 0.952 56.719 55.803 -0.061 0.000 0.876 154 Q CB 0.196 28.907 28.738 -0.045 0.000 0.935 154 Q HN 0.180 nan 8.270 nan 0.000 0.455 155 K N -0.678 119.663 120.400 -0.098 0.000 2.437 155 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 155 K C 0.634 177.188 176.600 -0.077 0.000 1.024 155 K CA 0.540 56.781 56.287 -0.076 0.000 1.148 155 K CB 0.857 33.297 32.500 -0.101 0.000 0.860 155 K HN 0.304 nan 8.250 nan 0.000 0.515 156 G N 1.579 110.326 108.800 -0.089 0.000 2.175 156 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 156 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 156 G C -0.225 174.620 174.900 -0.092 0.000 0.982 156 G CA -0.405 44.659 45.100 -0.061 0.000 0.641 156 G HN 0.229 nan 8.290 nan 0.000 0.527 157 L N 2.301 123.406 121.223 -0.196 0.000 2.356 157 L HA 0.485 4.825 4.340 -0.000 0.000 0.282 157 L C 1.726 178.494 176.870 -0.171 0.000 1.132 157 L CA 0.360 55.059 54.840 -0.236 0.000 0.923 157 L CB 0.255 42.004 42.059 -0.518 0.000 1.278 157 L HN 0.449 nan 8.230 nan 0.000 0.436 158 E N 3.107 123.250 120.200 -0.095 0.000 2.204 158 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 158 E C 0.394 176.962 176.600 -0.053 0.000 0.989 158 E CA 0.842 57.204 56.400 -0.063 0.000 0.824 158 E CB 0.156 29.835 29.700 -0.034 0.000 0.756 158 E HN 0.552 nan 8.360 nan 0.000 0.477 159 A N 1.688 124.476 122.820 -0.054 0.000 3.030 159 A HA 0.357 4.676 4.320 -0.000 0.000 0.335 159 A C -2.213 175.349 177.584 -0.036 0.000 1.089 159 A CA -1.355 50.670 52.037 -0.020 0.000 0.807 159 A CB 0.920 19.926 19.000 0.011 0.000 1.099 159 A HN -0.029 nan 8.150 nan 0.000 0.474 160 P HA -0.060 nan 4.420 nan 0.000 0.222 160 P C 0.368 177.694 177.300 0.043 0.000 1.147 160 P CA 0.589 63.605 63.100 -0.140 0.000 0.790 160 P CB 0.145 31.717 31.700 -0.214 0.000 0.780 161 L N 0.069 121.401 121.223 0.182 0.000 2.260 161 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 161 L C -0.093 176.913 176.870 0.228 0.000 1.057 161 L CA -1.252 53.793 54.840 0.340 0.000 0.811 161 L CB 0.060 42.399 42.059 0.467 0.000 1.184 161 L HN -0.151 nan 8.230 nan 0.000 0.429 162 A N 5.435 128.397 122.820 0.238 0.000 2.401 162 A HA 0.576 4.895 4.320 -0.000 0.000 0.259 162 A C -0.828 176.866 177.584 0.183 0.000 1.103 162 A CA -0.218 51.929 52.037 0.182 0.000 0.789 162 A CB 0.324 19.434 19.000 0.184 0.000 1.035 162 A HN 0.737 nan 8.150 nan 0.000 0.491 163 L N 2.005 123.305 121.223 0.128 0.000 2.466 163 L HA 0.793 5.133 4.340 -0.000 0.000 0.258 163 L C 0.324 177.226 176.870 0.054 0.000 0.973 163 L CA 0.408 55.311 54.840 0.106 0.000 0.826 163 L CB 2.009 44.136 42.059 0.114 0.000 1.372 163 L HN 0.881 nan 8.230 nan 0.000 0.409 164 G N 1.290 110.094 108.800 0.007 0.000 3.135 164 G HA2 0.445 4.405 3.960 -0.000 0.000 0.159 164 G HA3 0.445 4.405 3.960 -0.000 0.000 0.159 164 G C -0.827 174.037 174.900 -0.061 0.000 1.244 164 G CA -0.170 44.908 45.100 -0.037 0.000 0.965 164 G HN 0.796 nan 8.290 nan 0.000 0.599 165 E N 0.049 120.188 120.200 -0.102 0.000 2.447 165 E HA -0.068 4.282 4.350 -0.000 0.000 0.259 165 E C 1.047 177.599 176.600 -0.081 0.000 1.196 165 E CA 0.009 56.370 56.400 -0.066 0.000 0.995 165 E CB 0.533 30.225 29.700 -0.014 0.000 0.974 165 E HN 0.475 nan 8.360 nan 0.000 0.465 166 N N 1.441 120.162 118.700 0.035 0.000 2.089 166 N HA -0.242 4.497 4.740 -0.000 0.000 0.198 166 N C 1.652 177.262 175.510 0.167 0.000 1.017 166 N CA 2.493 55.607 53.050 0.107 0.000 0.880 166 N CB -0.344 38.216 38.487 0.122 0.000 1.042 166 N HN 0.877 nan 8.380 nan 0.000 0.446 167 W N 1.416 122.803 121.300 0.145 0.000 2.402 167 W HA -0.086 4.574 4.660 -0.000 0.000 0.286 167 W C 1.849 178.527 176.519 0.264 0.000 1.221 167 W CA 1.563 59.007 57.345 0.165 0.000 1.257 167 W CB -1.270 28.249 29.460 0.100 0.000 1.120 167 W HN 0.092 nan 8.180 nan 0.000 0.551 168 T N -0.436 113.764 114.554 -0.591 0.000 2.995 168 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 168 T C 1.715 176.470 174.700 0.092 0.000 1.091 168 T CA 1.668 63.494 62.100 -0.456 0.000 1.128 168 T CB -0.451 68.051 68.868 -0.611 0.000 0.891 168 T HN 0.329 nan 8.240 nan 0.000 0.492 169 Q N 0.759 120.658 119.800 0.164 0.000 2.049 169 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 169 Q C 2.737 179.004 176.000 0.445 0.000 0.971 169 Q CA 1.471 57.493 55.803 0.366 0.000 0.833 169 Q CB -0.234 28.715 28.738 0.351 0.000 0.896 169 Q HN 0.657 nan 8.270 nan 0.000 0.434 170 Q N -0.313 119.716 119.800 0.381 0.000 2.096 170 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 170 Q C 1.892 178.176 176.000 0.473 0.000 0.982 170 Q CA 1.702 57.765 55.803 0.433 0.000 0.850 170 Q CB -0.247 28.772 28.738 0.469 0.000 0.901 170 Q HN 0.505 nan 8.270 nan 0.000 0.422 171 H N 0.350 119.661 119.070 0.401 0.000 2.321 171 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 171 H C 1.976 177.489 175.328 0.309 0.000 1.087 171 H CA 1.499 57.794 56.048 0.412 0.000 1.319 171 H CB -0.029 30.034 29.762 0.501 0.000 1.379 171 H HN 0.185 nan 8.280 nan 0.000 0.501 172 L N -0.378 121.135 121.223 0.484 0.000 2.042 172 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 172 L C 2.177 179.196 176.870 0.247 0.000 1.076 172 L CA 2.047 57.122 54.840 0.392 0.000 0.749 172 L CB -0.964 41.365 42.059 0.450 0.000 0.893 172 L HN 0.508 nan 8.230 nan 0.000 0.432 173 W N 1.281 122.559 121.300 -0.037 0.000 2.338 173 W HA -0.264 4.396 4.660 -0.000 0.000 0.304 173 W C 2.518 178.881 176.519 -0.259 0.000 1.212 173 W CA 2.503 59.546 57.345 -0.502 0.000 1.264 173 W CB -0.157 28.804 29.460 -0.832 0.000 1.142 173 W HN 0.538 nan 8.180 nan 0.000 0.512 174 E N -0.937 119.312 120.200 0.081 0.000 2.150 174 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 174 E C 2.041 178.354 176.600 -0.479 0.000 0.985 174 E CA 1.691 57.993 56.400 -0.163 0.000 0.814 174 E CB -0.838 28.890 29.700 0.047 0.000 0.752 174 E HN 0.123 nan 8.360 nan 0.000 0.466 175 S N 0.712 116.246 115.700 -0.276 0.000 2.355 175 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 175 S C 2.131 176.640 174.600 -0.152 0.000 1.031 175 S CA 1.170 59.258 58.200 -0.186 0.000 0.993 175 S CB -0.205 63.012 63.200 0.029 0.000 0.859 175 S HN 0.179 nan 8.310 nan 0.000 0.453 176 V N 2.195 121.953 119.914 -0.261 0.000 2.255 176 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 176 V C 2.666 178.456 176.094 -0.507 0.000 1.051 176 V CA 1.878 63.903 62.300 -0.459 0.000 1.018 176 V CB -1.284 30.116 31.823 -0.705 0.000 0.641 176 V HN 0.549 nan 8.190 nan 0.000 0.445 177 A N -0.292 122.036 122.820 -0.820 0.000 1.908 177 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 177 A C 2.177 179.549 177.584 -0.353 0.000 1.181 177 A CA 2.197 53.792 52.037 -0.737 0.000 0.627 177 A CB -0.603 17.724 19.000 -1.123 0.000 0.818 177 A HN 0.472 nan 8.150 nan 0.000 0.445 178 L N -0.307 120.646 121.223 -0.450 0.000 2.046 178 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 178 L C 2.646 179.417 176.870 -0.166 0.000 1.077 178 L CA 2.202 56.824 54.840 -0.364 0.000 0.747 178 L CB -0.776 40.940 42.059 -0.572 0.000 0.896 178 L HN 0.333 nan 8.230 nan 0.000 0.432 179 A N -1.187 121.571 122.820 -0.102 0.000 1.902 179 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 179 A C 2.250 179.836 177.584 0.002 0.000 1.181 179 A CA 2.033 54.078 52.037 0.014 0.000 0.623 179 A CB -1.061 18.082 19.000 0.238 0.000 0.818 179 A HN 0.306 nan 8.150 nan 0.000 0.443 180 V N -0.397 119.486 119.914 -0.051 0.000 2.453 180 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 180 V C 2.396 178.466 176.094 -0.041 0.000 1.048 180 V CA 1.770 64.039 62.300 -0.052 0.000 1.049 180 V CB -0.472 31.282 31.823 -0.115 0.000 0.672 180 V HN 0.537 nan 8.190 nan 0.000 0.457 181 L N -0.745 120.451 121.223 -0.046 0.000 2.354 181 L HA 0.435 4.775 4.340 -0.000 0.000 0.212 181 L C 1.189 178.065 176.870 0.009 0.000 1.091 181 L CA 0.749 55.580 54.840 -0.014 0.000 0.828 181 L CB -0.339 41.726 42.059 0.010 0.000 0.973 181 L HN 0.531 nan 8.230 nan 0.000 0.461 182 G N 0.189 108.994 108.800 0.008 0.000 2.758 182 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 182 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 182 G C -2.203 172.741 174.900 0.074 0.000 1.389 182 G CA -0.345 44.767 45.100 0.020 0.000 0.845 182 G HN -0.003 nan 8.290 nan 0.000 0.572 183 P HA -0.025 nan 4.420 nan 0.000 0.217 183 P C 1.021 178.428 177.300 0.179 0.000 1.150 183 P CA 1.719 64.905 63.100 0.144 0.000 0.832 183 P CB 0.109 31.863 31.700 0.091 0.000 0.787 184 D N -0.073 120.385 120.400 0.096 0.000 2.117 184 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 184 D C 1.634 177.955 176.300 0.035 0.000 0.982 184 D CA 1.083 55.120 54.000 0.062 0.000 0.828 184 D CB -0.619 40.197 40.800 0.027 0.000 0.967 184 D HN 0.103 nan 8.370 nan 0.000 0.464 185 D N -0.285 120.131 120.400 0.028 0.000 2.234 185 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 185 D C 1.809 178.077 176.300 -0.054 0.000 0.962 185 D CA 0.159 54.137 54.000 -0.037 0.000 0.855 185 D CB -0.217 40.558 40.800 -0.042 0.000 0.951 185 D HN 0.349 nan 8.370 nan 0.000 0.500 186 W N 2.026 123.260 121.300 -0.110 0.000 2.315 186 W HA -0.254 4.406 4.660 0.000 0.000 0.323 186 W C 1.419 177.906 176.519 -0.053 0.000 1.233 186 W CA 1.127 58.428 57.345 -0.075 0.000 1.267 186 W CB -0.314 29.166 29.460 0.034 0.000 1.160 186 W HN -0.057 nan 8.180 nan 0.000 0.474 187 N N 0.958 119.680 118.700 0.037 0.000 2.149 187 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 187 N C 1.117 176.516 175.510 -0.186 0.000 1.019 187 N CA 1.736 54.786 53.050 0.001 0.000 0.857 187 N CB -1.106 37.444 38.487 0.104 0.000 0.997 187 N HN 0.234 nan 8.380 nan 0.000 0.426 188 N N 0.769 119.329 118.700 -0.233 0.000 2.381 188 N HA -0.015 4.725 4.740 -0.000 0.000 0.182 188 N C 1.727 176.941 175.510 -0.494 0.000 1.025 188 N CA 0.220 53.103 53.050 -0.278 0.000 0.888 188 N CB -0.208 38.157 38.487 -0.203 0.000 0.965 188 N HN 0.328 nan 8.380 nan 0.000 0.438 189 L N -1.289 119.411 121.223 -0.873 0.000 2.083 189 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 189 L C 1.664 177.851 176.870 -1.137 0.000 1.083 189 L CA 1.225 55.242 54.840 -1.370 0.000 0.752 189 L CB -0.335 40.378 42.059 -2.243 0.000 0.899 189 L HN 0.261 nan 8.230 nan 0.000 0.433 190 W N -0.085 120.964 121.300 -0.419 0.000 2.863 190 W HA -0.023 4.637 4.660 -0.000 0.000 0.258 190 W C 1.979 178.372 176.519 -0.209 0.000 1.298 190 W CA 0.047 57.190 57.345 -0.337 0.000 1.451 190 W CB -0.246 28.991 29.460 -0.371 0.000 1.107 190 W HN 0.295 nan 8.180 nan 0.000 0.641 191 N N 0.071 118.740 118.700 -0.051 0.000 2.280 191 N HA 0.182 4.922 4.740 -0.000 0.000 0.192 191 N C 1.399 176.867 175.510 -0.071 0.000 1.109 191 N CA 0.728 53.757 53.050 -0.036 0.000 0.855 191 N CB -0.031 38.441 38.487 -0.026 0.000 0.974 191 N HN 0.062 nan 8.380 nan 0.000 0.482 192 G N 0.305 109.022 108.800 -0.138 0.000 2.159 192 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.256 192 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.256 192 G C 0.879 175.704 174.900 -0.125 0.000 0.977 192 G CA 0.604 45.631 45.100 -0.122 0.000 0.652 192 G HN 0.457 nan 8.290 nan 0.000 0.531 193 K N -1.245 119.068 120.400 -0.145 0.000 2.167 193 K HA 0.229 4.549 4.320 -0.000 0.000 0.203 193 K C 0.868 177.380 176.600 -0.146 0.000 1.052 193 K CA 0.621 56.837 56.287 -0.119 0.000 0.956 193 K CB 0.197 32.638 32.500 -0.099 0.000 0.735 193 K HN 0.345 nan 8.250 nan 0.000 0.451 194 L N 1.840 122.925 121.223 -0.231 0.000 2.296 194 L HA 0.209 4.549 4.340 -0.000 0.000 0.286 194 L C -0.763 175.916 176.870 -0.317 0.000 1.023 194 L CA -0.452 54.235 54.840 -0.254 0.000 0.812 194 L CB 1.067 42.941 42.059 -0.309 0.000 1.223 194 L HN -0.185 nan 8.230 nan 0.000 0.421 195 K N 4.166 124.453 120.400 -0.188 0.000 2.202 195 K HA 0.132 4.452 4.320 -0.000 0.000 0.264 195 K C 0.776 177.292 176.600 -0.141 0.000 1.010 195 K CA -0.081 56.138 56.287 -0.114 0.000 0.940 195 K CB 0.591 33.091 32.500 0.000 0.000 0.983 195 K HN 0.544 nan 8.250 nan 0.000 0.475 196 F N 0.668 120.618 119.950 -0.000 0.000 2.365 196 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 196 F C 2.314 178.196 175.800 0.137 0.000 1.090 196 F CA 1.349 59.407 58.000 0.096 0.000 1.408 196 F CB -0.320 38.785 39.000 0.174 0.000 1.060 196 F HN 0.576 nan 8.300 nan 0.000 0.534 197 T N -3.484 111.211 114.554 0.234 0.000 3.129 197 T HA -0.051 4.299 4.350 -0.000 0.000 0.251 197 T C 0.646 175.407 174.700 0.102 0.000 1.117 197 T CA -0.205 61.990 62.100 0.159 0.000 1.034 197 T CB -0.408 68.529 68.868 0.115 0.000 0.968 197 T HN 0.095 nan 8.240 nan 0.000 0.526 198 D N 2.660 123.098 120.400 0.064 0.000 2.455 198 D HA 0.050 4.690 4.640 -0.000 0.000 0.241 198 D C -1.482 174.855 176.300 0.061 0.000 1.138 198 D CA -1.600 52.421 54.000 0.034 0.000 0.877 198 D CB 1.580 42.370 40.800 -0.016 0.000 1.187 198 D HN -0.014 nan 8.370 nan 0.000 0.451 199 P HA -0.196 nan 4.420 nan 0.000 0.218 199 P C 1.069 178.407 177.300 0.064 0.000 1.152 199 P CA 1.653 64.792 63.100 0.065 0.000 0.857 199 P CB 0.231 31.959 31.700 0.046 0.000 0.787 200 K N -0.944 119.477 120.400 0.034 0.000 2.063 200 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 200 K C 2.097 178.713 176.600 0.026 0.000 1.048 200 K CA 1.620 57.918 56.287 0.018 0.000 0.928 200 K CB -0.546 31.948 32.500 -0.011 0.000 0.713 200 K HN 0.090 nan 8.250 nan 0.000 0.442 201 A N 0.796 123.641 122.820 0.042 0.000 1.930 201 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 201 A C 2.301 180.033 177.584 0.246 0.000 1.176 201 A CA 0.824 52.915 52.037 0.089 0.000 0.632 201 A CB -0.397 18.634 19.000 0.051 0.000 0.819 201 A HN 0.049 nan 8.150 nan 0.000 0.445 202 V N 0.447 120.519 119.914 0.264 0.000 2.392 202 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 202 V C 2.618 178.902 176.094 0.316 0.000 1.059 202 V CA 2.315 64.830 62.300 0.358 0.000 1.051 202 V CB -0.857 31.104 31.823 0.229 0.000 0.658 202 V HN 0.685 nan 8.190 nan 0.000 0.455 203 R N 0.250 120.855 120.500 0.175 0.000 2.152 203 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 203 R C 2.279 178.616 176.300 0.061 0.000 1.117 203 R CA 1.399 57.568 56.100 0.116 0.000 0.981 203 R CB -0.383 29.955 30.300 0.063 0.000 0.870 203 R HN 0.494 nan 8.270 nan 0.000 0.451 204 A N 0.441 123.252 122.820 -0.015 0.000 1.917 204 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 204 A C 1.752 179.234 177.584 -0.169 0.000 1.182 204 A CA 1.493 53.386 52.037 -0.239 0.000 0.633 204 A CB -1.011 17.697 19.000 -0.487 0.000 0.819 204 A HN 0.606 nan 8.150 nan 0.000 0.448 205 W N 0.029 121.398 121.300 0.116 0.000 2.402 205 W HA -0.036 4.624 4.660 -0.000 0.000 0.286 205 W C 2.303 178.883 176.519 0.101 0.000 1.221 205 W CA 0.996 58.365 57.345 0.041 0.000 1.257 205 W CB -0.158 29.276 29.460 -0.042 0.000 1.120 205 W HN 0.436 nan 8.180 nan 0.000 0.551 206 E N 0.157 120.552 120.200 0.324 0.000 2.051 206 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 206 E C 2.103 178.803 176.600 0.167 0.000 0.991 206 E CA 1.785 58.338 56.400 0.254 0.000 0.799 206 E CB -0.604 29.206 29.700 0.184 0.000 0.748 206 E HN 0.089 nan 8.360 nan 0.000 0.449 207 V N 1.142 121.096 119.914 0.066 0.000 2.358 207 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 207 V C 2.045 178.085 176.094 -0.089 0.000 1.047 207 V CA 1.653 63.926 62.300 -0.045 0.000 1.035 207 V CB -0.534 31.191 31.823 -0.163 0.000 0.658 207 V HN 0.218 nan 8.190 nan 0.000 0.452 208 F N 2.178 121.991 119.950 -0.228 0.000 2.095 208 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 208 F C 2.209 178.049 175.800 0.067 0.000 1.104 208 F CA 1.698 59.581 58.000 -0.194 0.000 1.232 208 F CB -0.990 37.910 39.000 -0.167 0.000 0.987 208 F HN 0.144 nan 8.300 nan 0.000 0.475 209 G N 0.223 109.174 108.800 0.252 0.000 2.476 209 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 209 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 209 G C 1.865 176.815 174.900 0.083 0.000 1.164 209 G CA 0.943 46.239 45.100 0.325 0.000 0.768 209 G HN 0.355 nan 8.290 nan 0.000 0.560 210 R N -0.298 120.245 120.500 0.072 0.000 2.081 210 R HA -0.030 4.309 4.340 -0.000 0.000 0.235 210 R C 2.678 179.003 176.300 0.041 0.000 1.131 210 R CA 1.188 57.322 56.100 0.057 0.000 0.960 210 R CB -0.559 29.786 30.300 0.075 0.000 0.856 210 R HN 0.323 nan 8.270 nan 0.000 0.436 211 V N 1.617 121.499 119.914 -0.053 0.000 2.343 211 V HA -0.221 3.898 4.120 -0.000 0.000 0.247 211 V C 2.323 178.399 176.094 -0.030 0.000 1.051 211 V CA 1.579 63.855 62.300 -0.041 0.000 1.036 211 V CB -0.442 31.143 31.823 -0.396 0.000 0.654 211 V HN 0.306 nan 8.190 nan 0.000 0.451 212 L N -0.086 121.017 121.223 -0.200 0.000 2.127 212 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 212 L C 2.061 178.917 176.870 -0.025 0.000 1.089 212 L CA 1.360 56.104 54.840 -0.160 0.000 0.757 212 L CB -0.671 41.247 42.059 -0.235 0.000 0.899 212 L HN 0.360 nan 8.230 nan 0.000 0.434 213 D N -0.989 119.414 120.400 0.004 0.000 2.392 213 D HA -0.090 4.550 4.640 -0.000 0.000 0.228 213 D C 1.748 178.079 176.300 0.051 0.000 1.003 213 D CA 0.675 54.691 54.000 0.026 0.000 0.917 213 D CB -0.081 40.736 40.800 0.028 0.000 0.890 213 D HN 0.392 nan 8.370 nan 0.000 0.532 214 C N 0.490 119.850 119.300 0.098 0.000 2.697 214 C HA 0.519 4.979 4.460 -0.000 0.000 0.267 214 C C 1.331 176.391 174.990 0.116 0.000 1.278 214 C CA -0.850 58.239 59.018 0.118 0.000 1.708 214 C CB -1.068 26.807 27.740 0.224 0.000 1.860 214 C HN 0.219 nan 8.230 nan 0.000 0.589 215 A N 2.628 125.508 122.820 0.099 0.000 2.286 215 A HA 0.499 4.819 4.320 -0.000 0.000 0.286 215 A C 0.234 177.854 177.584 0.059 0.000 1.097 215 A CA -0.395 51.699 52.037 0.095 0.000 0.821 215 A CB 0.310 19.357 19.000 0.080 0.000 1.076 215 A HN 0.623 nan 8.150 nan 0.000 0.490 216 N N 1.423 120.159 118.700 0.060 0.000 2.492 216 N HA 0.014 4.754 4.740 -0.000 0.000 0.260 216 N C -0.032 175.497 175.510 0.032 0.000 1.215 216 N CA -0.259 52.815 53.050 0.040 0.000 0.923 216 N CB 0.896 39.409 38.487 0.043 0.000 1.092 216 N HN 0.518 nan 8.380 nan 0.000 0.448 217 K N 0.602 121.015 120.400 0.021 0.000 2.366 217 K HA -0.077 4.243 4.320 -0.000 0.000 0.198 217 K C 0.398 177.008 176.600 0.016 0.000 1.044 217 K CA 0.694 56.990 56.287 0.015 0.000 0.973 217 K CB -0.171 32.334 32.500 0.008 0.000 0.767 217 K HN 0.734 nan 8.250 nan 0.000 0.475 218 D N 0.056 120.467 120.400 0.018 0.000 2.352 218 D HA 0.073 4.713 4.640 -0.000 0.000 0.236 218 D C 1.194 177.506 176.300 0.019 0.000 1.148 218 D CA 0.058 54.068 54.000 0.016 0.000 0.844 218 D CB 0.120 40.928 40.800 0.014 0.000 0.933 218 D HN -0.064 nan 8.370 nan 0.000 0.507 219 A N 1.073 123.908 122.820 0.025 0.000 1.908 219 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 219 A C 2.406 180.001 177.584 0.019 0.000 1.181 219 A CA 1.805 53.859 52.037 0.027 0.000 0.627 219 A CB -0.828 18.196 19.000 0.040 0.000 0.818 219 A HN 0.394 nan 8.150 nan 0.000 0.445 220 A N -0.775 122.059 122.820 0.023 0.000 1.986 220 A HA 0.076 4.396 4.320 -0.000 0.000 0.220 220 A C 2.125 179.720 177.584 0.019 0.000 1.171 220 A CA 1.844 53.895 52.037 0.024 0.000 0.640 220 A CB -0.986 18.029 19.000 0.025 0.000 0.811 220 A HN 0.865 nan 8.150 nan 0.000 0.451 221 G N -1.317 107.492 108.800 0.015 0.000 3.189 221 G HA2 0.432 4.392 3.960 -0.000 0.000 0.225 221 G HA3 0.432 4.392 3.960 -0.000 0.000 0.225 221 G C 0.280 175.184 174.900 0.008 0.000 1.159 221 G CA -0.302 44.806 45.100 0.013 0.000 0.763 221 G HN 0.355 nan 8.290 nan 0.000 0.549 222 L N 1.735 122.959 121.223 0.001 0.000 2.322 222 L HA 0.445 4.785 4.340 -0.000 0.000 0.279 222 L C 0.738 177.597 176.870 -0.017 0.000 1.036 222 L CA -0.866 53.968 54.840 -0.012 0.000 0.807 222 L CB 1.868 43.921 42.059 -0.010 0.000 1.226 222 L HN 0.125 nan 8.230 nan 0.000 0.433 223 S N 1.125 116.803 115.700 -0.037 0.000 2.624 223 S HA 0.086 4.556 4.470 -0.000 0.000 0.263 223 S C 1.140 175.711 174.600 -0.048 0.000 1.287 223 S CA -0.763 57.420 58.200 -0.029 0.000 0.990 223 S CB 0.665 63.787 63.200 -0.131 0.000 0.950 223 S HN 0.892 nan 8.310 nan 0.000 0.561 224 W N 0.876 122.186 121.300 0.017 0.000 2.342 224 W HA -0.193 4.467 4.660 -0.000 0.000 0.297 224 W C 1.138 177.618 176.519 -0.065 0.000 1.213 224 W CA 1.318 58.658 57.345 -0.008 0.000 1.251 224 W CB -1.240 28.348 29.460 0.213 0.000 1.136 224 W HN 0.657 nan 8.180 nan 0.000 0.526 225 Q N 1.072 120.217 119.800 -1.092 0.000 2.124 225 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 225 Q C 2.431 178.139 176.000 -0.486 0.000 0.977 225 Q CA 2.381 57.435 55.803 -1.249 0.000 0.850 225 Q CB -0.728 27.051 28.738 -1.599 0.000 0.901 225 Q HN 0.472 nan 8.270 nan 0.000 0.429 226 Q N -0.388 119.229 119.800 -0.305 0.000 2.119 226 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 226 Q C 2.060 178.036 176.000 -0.039 0.000 0.972 226 Q CA 1.155 56.883 55.803 -0.124 0.000 0.847 226 Q CB -0.161 28.524 28.738 -0.089 0.000 0.903 226 Q HN 0.449 nan 8.270 nan 0.000 0.433 227 A N 0.179 122.990 122.820 -0.015 0.000 1.898 227 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 227 A C 2.290 179.930 177.584 0.094 0.000 1.181 227 A CA 1.124 53.195 52.037 0.057 0.000 0.620 227 A CB -0.638 18.412 19.000 0.083 0.000 0.819 227 A HN 0.205 nan 8.150 nan 0.000 0.442 228 V N 0.855 120.823 119.914 0.090 0.000 2.332 228 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 228 V C 2.122 178.288 176.094 0.120 0.000 1.055 228 V CA 2.353 64.724 62.300 0.119 0.000 1.038 228 V CB -0.862 31.041 31.823 0.132 0.000 0.651 228 V HN 0.497 nan 8.190 nan 0.000 0.450 229 D N -0.238 120.223 120.400 0.101 0.000 2.182 229 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 229 D C 2.384 178.734 176.300 0.084 0.000 0.986 229 D CA 1.098 55.158 54.000 0.099 0.000 0.847 229 D CB -0.266 40.576 40.800 0.071 0.000 0.942 229 D HN 0.415 nan 8.370 nan 0.000 0.467 230 R N 0.158 120.709 120.500 0.085 0.000 2.081 230 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 230 R C 2.358 178.731 176.300 0.121 0.000 1.131 230 R CA 0.718 56.873 56.100 0.093 0.000 0.960 230 R CB -0.334 30.019 30.300 0.090 0.000 0.856 230 R HN 0.108 nan 8.270 nan 0.000 0.436 231 V N 0.390 120.392 119.914 0.146 0.000 2.307 231 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 231 V C 2.333 178.520 176.094 0.155 0.000 1.045 231 V CA 1.499 63.907 62.300 0.180 0.000 1.024 231 V CB -0.267 31.698 31.823 0.236 0.000 0.651 231 V HN 0.118 nan 8.190 nan 0.000 0.449 232 V N -0.341 119.645 119.914 0.119 0.000 2.392 232 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 232 V C 2.230 178.369 176.094 0.074 0.000 1.059 232 V CA 1.981 64.332 62.300 0.086 0.000 1.051 232 V CB -0.699 31.152 31.823 0.046 0.000 0.658 232 V HN 0.605 nan 8.190 nan 0.000 0.455 233 Q N -0.541 119.306 119.800 0.078 0.000 2.403 233 Q HA 0.230 4.570 4.340 -0.000 0.000 0.203 233 Q C 1.643 177.696 176.000 0.088 0.000 0.932 233 Q CA 0.569 56.413 55.803 0.068 0.000 0.945 233 Q CB 0.438 29.212 28.738 0.060 0.000 1.045 233 Q HN 0.752 nan 8.270 nan 0.000 0.511 234 G N 1.527 110.402 108.800 0.126 0.000 2.155 234 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 234 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 234 G C 0.643 175.697 174.900 0.256 0.000 0.983 234 G CA 0.601 45.822 45.100 0.201 0.000 0.676 234 G HN 0.337 nan 8.290 nan 0.000 0.528 235 K N -0.151 120.347 120.400 0.164 0.000 2.444 235 K HA 0.552 4.872 4.320 -0.000 0.000 0.193 235 K C 0.996 177.646 176.600 0.083 0.000 1.024 235 K CA 0.828 57.184 56.287 0.114 0.000 1.077 235 K CB 0.508 33.055 32.500 0.079 0.000 0.833 235 K HN 0.776 nan 8.250 nan 0.000 0.517 236 A N -0.354 122.535 122.820 0.116 0.000 2.594 236 A HA 0.693 5.013 4.320 -0.000 0.000 0.291 236 A C -0.231 177.398 177.584 0.074 0.000 1.105 236 A CA -0.379 51.689 52.037 0.053 0.000 0.694 236 A CB 1.279 20.336 19.000 0.095 0.000 1.291 236 A HN -0.002 nan 8.150 nan 0.000 0.410 237 A N -0.306 122.428 122.820 -0.144 0.000 1.993 237 A HA 0.682 5.002 4.320 -0.000 0.000 0.207 237 A C 0.016 177.376 177.584 -0.373 0.000 1.224 237 A CA 0.872 52.697 52.037 -0.354 0.000 0.749 237 A CB -0.012 18.375 19.000 -1.022 0.000 0.884 237 A HN 0.809 nan 8.150 nan 0.000 0.467 238 F N -1.449 118.671 119.950 0.282 0.000 2.599 238 F HA 0.630 5.157 4.527 -0.000 0.000 0.311 238 F C -0.415 175.600 175.800 0.357 0.000 1.076 238 F CA -1.569 56.647 58.000 0.360 0.000 0.937 238 F CB 1.498 40.742 39.000 0.407 0.000 1.282 238 F HN 0.046 nan 8.300 nan 0.000 0.460 239 N N 0.890 119.954 118.700 0.607 0.000 2.369 239 N HA 0.503 5.243 4.740 -0.000 0.000 0.287 239 N C -2.041 173.760 175.510 0.485 0.000 1.067 239 N CA -0.411 52.931 53.050 0.486 0.000 0.888 239 N CB 1.387 40.126 38.487 0.419 0.000 1.616 239 N HN 0.411 nan 8.380 nan 0.000 0.482 240 I N 3.151 123.950 120.570 0.382 0.000 2.297 240 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 240 I C -0.209 176.095 176.117 0.312 0.000 1.033 240 I CA -0.330 61.164 61.300 0.325 0.000 1.253 240 I CB 0.143 38.338 38.000 0.325 0.000 1.396 240 I HN 0.645 nan 8.210 nan 0.000 0.476 241 M N 4.849 124.626 119.600 0.294 0.000 2.562 241 M HA 0.596 5.076 4.480 -0.000 0.000 0.281 241 M C -0.430 175.788 176.300 -0.136 0.000 1.195 241 M CA -0.369 54.902 55.300 -0.048 0.000 0.888 241 M CB 1.937 34.531 32.600 -0.010 0.000 1.731 241 M HN 0.526 nan 8.290 nan 0.000 0.493 242 G N 1.077 109.316 108.800 -0.934 0.000 2.614 242 G HA2 0.306 4.266 3.960 -0.000 0.000 0.239 242 G HA3 0.306 4.266 3.960 -0.000 0.000 0.239 242 G C 0.056 174.095 174.900 -1.434 0.000 1.240 242 G CA 0.129 44.294 45.100 -1.558 0.000 0.842 242 G HN 0.917 nan 8.290 nan 0.000 0.584 243 D N -1.174 118.830 120.400 -0.659 0.000 2.352 243 D HA -0.099 4.541 4.640 -0.000 0.000 0.232 243 D C 1.663 177.858 176.300 -0.176 0.000 1.055 243 D CA 0.277 54.166 54.000 -0.185 0.000 0.891 243 D CB -0.502 40.374 40.800 0.127 0.000 0.897 243 D HN 0.733 nan 8.370 nan 0.000 0.529 244 W N 0.534 121.692 121.300 -0.237 0.000 2.359 244 W HA 0.044 4.704 4.660 -0.000 0.000 0.275 244 W C 2.026 178.367 176.519 -0.296 0.000 1.217 244 W CA 0.840 58.019 57.345 -0.276 0.000 1.196 244 W CB -0.832 28.270 29.460 -0.596 0.000 1.129 244 W HN 0.052 nan 8.180 nan 0.000 0.566 245 A N 1.669 124.115 122.820 -0.624 0.000 1.933 245 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 245 A C 2.314 179.456 177.584 -0.737 0.000 1.175 245 A CA 2.561 54.277 52.037 -0.536 0.000 0.628 245 A CB -1.277 17.075 19.000 -1.080 0.000 0.814 245 A HN 0.420 nan 8.150 nan 0.000 0.444 246 A N -0.333 121.896 122.820 -0.986 0.000 1.883 246 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 246 A C 2.439 179.864 177.584 -0.266 0.000 1.186 246 A CA 2.030 53.635 52.037 -0.719 0.000 0.624 246 A CB -1.467 17.149 19.000 -0.640 0.000 0.822 246 A HN 0.745 nan 8.150 nan 0.000 0.444 247 G N -1.622 107.129 108.800 -0.082 0.000 2.440 247 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 247 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 247 G C 1.558 176.508 174.900 0.084 0.000 1.154 247 G CA 1.365 46.499 45.100 0.058 0.000 0.767 247 G HN 0.596 nan 8.290 nan 0.000 0.552 248 Y N 1.079 121.395 120.300 0.026 0.000 2.128 248 Y HA -0.093 4.457 4.550 -0.000 0.000 0.284 248 Y C 2.857 178.701 175.900 -0.094 0.000 1.154 248 Y CA 1.939 60.064 58.100 0.041 0.000 1.149 248 Y CB -0.272 38.305 38.460 0.196 0.000 0.976 248 Y HN 0.166 nan 8.280 nan 0.000 0.505 249 M N -0.493 118.877 119.600 -0.384 0.000 2.213 249 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 249 M C 1.980 178.132 176.300 -0.247 0.000 1.062 249 M CA 2.133 57.119 55.300 -0.523 0.000 1.105 249 M CB -0.433 31.614 32.600 -0.922 0.000 1.385 249 M HN 0.522 nan 8.290 nan 0.000 0.417 250 T N -3.809 110.686 114.554 -0.099 0.000 2.925 250 T HA 0.025 4.375 4.350 -0.000 0.000 0.245 250 T C 1.752 176.449 174.700 -0.005 0.000 1.025 250 T CA 1.281 63.411 62.100 0.051 0.000 1.149 250 T CB -0.633 68.323 68.868 0.148 0.000 0.866 250 T HN 0.149 nan 8.240 nan 0.000 0.437 251 T N 1.882 116.427 114.554 -0.015 0.000 2.812 251 T HA -0.006 4.344 4.350 -0.000 0.000 0.264 251 T C 2.109 176.786 174.700 -0.037 0.000 1.042 251 T CA 1.788 63.884 62.100 -0.008 0.000 1.140 251 T CB -0.608 68.272 68.868 0.020 0.000 0.870 251 T HN 0.473 nan 8.240 nan 0.000 0.445 252 T N 1.462 115.958 114.554 -0.095 0.000 2.953 252 T HA 0.288 4.638 4.350 -0.000 0.000 0.247 252 T C 1.758 176.339 174.700 -0.199 0.000 1.029 252 T CA 0.393 62.415 62.100 -0.130 0.000 1.144 252 T CB -0.050 68.742 68.868 -0.126 0.000 0.870 252 T HN 0.183 nan 8.240 nan 0.000 0.446 253 L N 0.406 121.443 121.223 -0.311 0.000 2.567 253 L HA 0.216 4.556 4.340 -0.000 0.000 0.225 253 L C 0.300 177.098 176.870 -0.120 0.000 1.119 253 L CA 0.088 54.769 54.840 -0.264 0.000 0.871 253 L CB -0.037 41.782 42.059 -0.400 0.000 1.036 253 L HN 0.109 nan 8.230 nan 0.000 0.459 254 K N 0.589 120.944 120.400 -0.075 0.000 3.117 254 K HA -0.148 4.172 4.320 -0.000 0.000 0.269 254 K C -0.368 176.254 176.600 0.035 0.000 1.098 254 K CA 0.741 57.023 56.287 -0.010 0.000 0.785 254 K CB -2.453 30.038 32.500 -0.014 0.000 1.242 254 K HN 0.319 nan 8.250 nan 0.000 0.491 255 L N 0.628 121.900 121.223 0.082 0.000 2.357 255 L HA 0.288 4.628 4.340 -0.000 0.000 0.273 255 L C 0.851 177.872 176.870 0.252 0.000 1.080 255 L CA -0.662 54.289 54.840 0.186 0.000 0.803 255 L CB 0.854 43.091 42.059 0.296 0.000 1.174 255 L HN -0.069 nan 8.230 nan 0.000 0.443 256 K N 2.841 123.333 120.400 0.153 0.000 2.262 256 K HA 0.310 4.630 4.320 -0.000 0.000 0.282 256 K C -2.408 174.125 176.600 -0.113 0.000 1.066 256 K CA -1.758 54.565 56.287 0.059 0.000 0.901 256 K CB 0.699 33.213 32.500 0.024 0.000 1.089 256 K HN 0.213 nan 8.250 nan 0.000 0.476 257 P HA -0.061 nan 4.420 nan 0.000 0.264 257 P C 0.783 177.978 177.300 -0.175 0.000 1.193 257 P CA 0.762 63.617 63.100 -0.407 0.000 0.763 257 P CB 0.826 32.575 31.700 0.082 0.000 0.810 258 G N 2.348 110.940 108.800 -0.347 0.000 2.317 258 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.227 258 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.227 258 G C 1.067 175.822 174.900 -0.242 0.000 1.042 258 G CA 0.679 45.572 45.100 -0.345 0.000 0.623 258 G HN 0.475 nan 8.290 nan 0.000 0.509 259 T N 0.168 114.615 114.554 -0.179 0.000 3.053 259 T HA 0.182 4.532 4.350 -0.000 0.000 0.236 259 T C 1.538 176.210 174.700 -0.047 0.000 0.996 259 T CA 1.331 63.378 62.100 -0.089 0.000 1.185 259 T CB -0.051 68.788 68.868 -0.049 0.000 0.892 259 T HN 0.209 nan 8.240 nan 0.000 0.432 260 D N 0.815 121.204 120.400 -0.019 0.000 2.348 260 D HA 0.224 4.864 4.640 -0.000 0.000 0.211 260 D C 0.108 176.556 176.300 0.247 0.000 0.998 260 D CA 0.363 54.423 54.000 0.100 0.000 0.873 260 D CB 0.256 41.148 40.800 0.153 0.000 0.925 260 D HN 0.499 nan 8.370 nan 0.000 0.524 261 F N -1.312 118.682 119.950 0.073 0.000 2.773 261 F HA 0.712 5.239 4.527 -0.000 0.000 0.314 261 F C -1.685 174.139 175.800 0.040 0.000 1.160 261 F CA -1.529 56.519 58.000 0.080 0.000 0.920 261 F CB 0.952 40.045 39.000 0.156 0.000 1.323 261 F HN -0.182 nan 8.300 nan 0.000 0.457 262 A N 0.352 123.194 122.820 0.036 0.000 2.567 262 A HA 0.918 5.238 4.320 -0.000 0.000 0.289 262 A C -2.366 175.085 177.584 -0.222 0.000 1.177 262 A CA -0.404 51.362 52.037 -0.452 0.000 0.694 262 A CB 1.272 19.728 19.000 -0.906 0.000 1.292 262 A HN 1.597 nan 8.150 nan 0.000 0.425 263 W N -2.209 118.904 121.300 -0.311 0.000 3.137 263 W HA 0.842 5.502 4.660 -0.000 0.000 0.324 263 W C -0.624 175.869 176.519 -0.044 0.000 1.253 263 W CA -0.444 56.746 57.345 -0.258 0.000 1.183 263 W CB 1.131 30.395 29.460 -0.327 0.000 1.424 263 W HN 1.521 nan 8.180 nan 0.000 0.566 264 A N 1.823 124.712 122.820 0.115 0.000 2.606 264 A HA 0.882 5.202 4.320 -0.000 0.000 0.293 264 A C -3.013 174.540 177.584 -0.052 0.000 1.082 264 A CA -1.841 50.236 52.037 0.065 0.000 0.685 264 A CB 1.094 20.137 19.000 0.072 0.000 1.284 264 A HN 0.398 nan 8.150 nan 0.000 0.408 265 P HA 0.179 nan 4.420 nan 0.000 0.268 265 P C -0.022 177.160 177.300 -0.195 0.000 1.208 265 P CA 0.217 63.237 63.100 -0.133 0.000 0.777 265 P CB 0.441 32.077 31.700 -0.107 0.000 0.875 266 S N 3.707 119.282 115.700 -0.208 0.000 2.561 266 S HA 0.033 4.503 4.470 -0.000 0.000 0.294 266 S C -2.038 172.312 174.600 -0.417 0.000 1.294 266 S CA -0.385 57.660 58.200 -0.258 0.000 1.055 266 S CB -0.945 62.184 63.200 -0.118 0.000 0.819 266 S HN 0.377 nan 8.310 nan 0.000 0.503 267 P HA 0.081 nan 4.420 nan 0.000 0.263 267 P C 0.961 177.807 177.300 -0.756 0.000 1.175 267 P CA 1.119 63.659 63.100 -0.933 0.000 0.761 267 P CB 0.063 30.795 31.700 -1.614 0.000 0.794 268 G N 2.276 110.823 108.800 -0.422 0.000 2.162 268 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 268 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 268 G C 0.629 175.448 174.900 -0.135 0.000 0.976 268 G CA 0.710 45.685 45.100 -0.209 0.000 0.655 268 G HN 0.717 nan 8.290 nan 0.000 0.533 269 T N -2.580 111.877 114.554 -0.162 0.000 3.091 269 T HA 0.463 4.813 4.350 -0.000 0.000 0.277 269 T C 0.625 175.268 174.700 -0.096 0.000 0.996 269 T CA 0.418 62.445 62.100 -0.121 0.000 0.897 269 T CB 0.501 69.285 68.868 -0.141 0.000 1.109 269 T HN 0.255 nan 8.240 nan 0.000 0.534 270 Q N 1.479 121.221 119.800 -0.098 0.000 2.308 270 Q HA 0.422 4.762 4.340 -0.000 0.000 0.313 270 Q C 1.524 177.505 176.000 -0.031 0.000 1.075 270 Q CA 1.950 57.715 55.803 -0.063 0.000 0.995 270 Q CB -0.268 28.430 28.738 -0.067 0.000 1.107 270 Q HN 0.668 nan 8.270 nan 0.000 0.380 271 G N 0.747 109.546 108.800 -0.003 0.000 2.213 271 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.236 271 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.236 271 G C -0.180 174.744 174.900 0.041 0.000 0.991 271 G CA -0.090 45.021 45.100 0.018 0.000 0.629 271 G HN 0.534 nan 8.290 nan 0.000 0.517 272 V N 0.800 120.733 119.914 0.032 0.000 2.459 272 V HA 0.687 4.806 4.120 -0.000 0.000 0.295 272 V C -0.456 175.706 176.094 0.112 0.000 1.029 272 V CA -0.757 61.578 62.300 0.060 0.000 0.874 272 V CB 1.830 33.651 31.823 -0.002 0.000 0.985 272 V HN 0.355 nan 8.190 nan 0.000 0.438 273 F N 5.466 125.436 119.950 0.033 0.000 2.332 273 F HA 0.568 5.094 4.527 -0.000 0.000 0.368 273 F C 0.195 176.048 175.800 0.088 0.000 1.110 273 F CA -0.652 57.401 58.000 0.088 0.000 1.087 273 F CB 1.235 40.350 39.000 0.192 0.000 1.235 273 F HN 0.502 nan 8.300 nan 0.000 0.470 274 M N 9.071 128.753 119.600 0.137 0.000 2.135 274 M HA 0.289 4.769 4.480 -0.000 0.000 0.345 274 M C -0.853 175.599 176.300 0.252 0.000 1.340 274 M CA -0.677 54.697 55.300 0.123 0.000 1.162 274 M CB 0.426 32.964 32.600 -0.105 0.000 1.570 274 M HN 0.727 nan 8.290 nan 0.000 0.454 275 M N 5.690 125.543 119.600 0.422 0.000 2.573 275 M HA 0.844 5.324 4.480 -0.000 0.000 0.309 275 M C -1.350 175.117 176.300 0.279 0.000 1.202 275 M CA -0.525 55.047 55.300 0.453 0.000 0.975 275 M CB 1.222 34.127 32.600 0.508 0.000 1.600 275 M HN 0.607 nan 8.290 nan 0.000 0.479 276 L N -1.673 119.704 121.223 0.257 0.000 2.491 276 L HA 0.983 5.323 4.340 -0.000 0.000 0.254 276 L C -0.731 176.264 176.870 0.208 0.000 1.048 276 L CA -0.763 54.200 54.840 0.205 0.000 0.855 276 L CB 1.941 44.108 42.059 0.181 0.000 1.466 276 L HN 0.850 nan 8.230 nan 0.000 0.409 277 S N -0.291 115.539 115.700 0.217 0.000 2.619 277 S HA 0.478 4.948 4.470 -0.000 0.000 0.280 277 S C -1.550 173.193 174.600 0.240 0.000 1.150 277 S CA -0.638 57.666 58.200 0.173 0.000 0.978 277 S CB 1.114 64.359 63.200 0.074 0.000 1.041 277 S HN 0.743 nan 8.310 nan 0.000 0.485 278 D N 3.108 123.634 120.400 0.209 0.000 2.351 278 D HA 0.431 5.071 4.640 -0.000 0.000 0.251 278 D C 0.087 176.373 176.300 -0.023 0.000 1.137 278 D CA 0.377 54.422 54.000 0.076 0.000 0.879 278 D CB 1.499 42.428 40.800 0.215 0.000 1.181 278 D HN 0.575 nan 8.370 nan 0.000 0.448 279 S N 0.952 116.537 115.700 -0.191 0.000 2.618 279 S HA 0.754 5.224 4.470 -0.000 0.000 0.277 279 S C -1.070 173.286 174.600 -0.405 0.000 1.138 279 S CA -0.899 57.205 58.200 -0.159 0.000 0.844 279 S CB 1.353 64.517 63.200 -0.061 0.000 1.127 279 S HN 0.233 nan 8.310 nan 0.000 0.474 280 F N 0.014 119.960 119.950 -0.008 0.000 2.540 280 F HA 0.804 5.331 4.527 -0.000 0.000 0.317 280 F C 0.832 176.615 175.800 -0.028 0.000 1.104 280 F CA -0.089 57.900 58.000 -0.018 0.000 0.913 280 F CB 2.516 41.618 39.000 0.170 0.000 1.170 280 F HN 1.072 nan 8.300 nan 0.000 0.450 281 G N 1.056 109.875 108.800 0.033 0.000 3.211 281 G HA2 0.636 4.596 3.960 -0.000 0.000 0.262 281 G HA3 0.636 4.596 3.960 -0.000 0.000 0.262 281 G C -2.214 172.718 174.900 0.053 0.000 1.352 281 G CA -0.784 44.346 45.100 0.050 0.000 1.004 281 G HN 0.486 nan 8.290 nan 0.000 0.559 282 L N 1.552 122.830 121.223 0.092 0.000 2.401 282 L HA 0.517 4.857 4.340 -0.000 0.000 0.263 282 L C -2.371 174.560 176.870 0.101 0.000 1.004 282 L CA -2.266 52.635 54.840 0.102 0.000 0.881 282 L CB 1.630 43.770 42.059 0.134 0.000 1.219 282 L HN 0.141 nan 8.230 nan 0.000 0.441 283 P HA 0.122 nan 4.420 nan 0.000 0.271 283 P C -0.843 176.497 177.300 0.067 0.000 1.216 283 P CA -0.194 62.961 63.100 0.092 0.000 0.771 283 P CB 0.415 32.172 31.700 0.095 0.000 0.864 284 K N 1.771 122.212 120.400 0.069 0.000 2.524 284 K HA 0.204 4.524 4.320 -0.000 0.000 0.279 284 K C 1.356 177.965 176.600 0.015 0.000 0.993 284 K CA 1.125 57.443 56.287 0.051 0.000 1.030 284 K CB -0.511 32.023 32.500 0.057 0.000 0.891 284 K HN 0.848 nan 8.250 nan 0.000 0.488 285 G N 1.221 110.031 108.800 0.016 0.000 2.179 285 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 285 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 285 G C 0.289 175.185 174.900 -0.005 0.000 0.977 285 G CA 0.020 45.120 45.100 -0.000 0.000 0.641 285 G HN 0.915 nan 8.290 nan 0.000 0.533 286 A N 0.119 122.942 122.820 0.005 0.000 2.598 286 A HA 0.404 4.724 4.320 -0.000 0.000 0.239 286 A C 1.417 179.002 177.584 0.002 0.000 1.032 286 A CA 1.637 53.677 52.037 0.004 0.000 0.760 286 A CB 0.118 19.130 19.000 0.021 0.000 0.946 286 A HN 0.560 nan 8.150 nan 0.000 0.512 287 K N 1.299 121.696 120.400 -0.006 0.000 2.148 287 K HA -0.068 4.251 4.320 -0.000 0.000 0.204 287 K C -0.030 176.570 176.600 -0.001 0.000 1.050 287 K CA 1.234 57.518 56.287 -0.005 0.000 0.942 287 K CB 0.024 32.519 32.500 -0.009 0.000 0.724 287 K HN 0.720 nan 8.250 nan 0.000 0.446 288 N N 0.918 119.616 118.700 -0.002 0.000 2.886 288 N HA 0.065 4.805 4.740 -0.000 0.000 0.285 288 N C 0.158 175.673 175.510 0.009 0.000 1.706 288 N CA -0.035 53.016 53.050 0.001 0.000 0.904 288 N CB 1.197 39.679 38.487 -0.007 0.000 1.224 288 N HN 0.127 nan 8.380 nan 0.000 0.488 289 R N 0.678 121.188 120.500 0.016 0.000 2.081 289 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 289 R C 1.808 178.127 176.300 0.032 0.000 1.131 289 R CA 1.698 57.815 56.100 0.029 0.000 0.960 289 R CB 0.276 30.595 30.300 0.031 0.000 0.856 289 R HN 0.127 nan 8.270 nan 0.000 0.436 290 Q N 0.751 120.562 119.800 0.019 0.000 2.079 290 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 290 Q C 1.518 177.518 176.000 0.001 0.000 0.974 290 Q CA 1.944 57.753 55.803 0.009 0.000 0.840 290 Q CB -0.169 28.566 28.738 -0.005 0.000 0.898 290 Q HN 0.372 nan 8.270 nan 0.000 0.430 291 N N -0.088 118.616 118.700 0.007 0.000 2.166 291 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 291 N C 1.394 176.967 175.510 0.105 0.000 1.019 291 N CA 1.392 54.468 53.050 0.043 0.000 0.856 291 N CB -0.504 38.016 38.487 0.055 0.000 0.993 291 N HN 0.391 nan 8.380 nan 0.000 0.426 292 A N 1.018 123.876 122.820 0.062 0.000 1.898 292 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 292 A C 2.314 180.002 177.584 0.173 0.000 1.181 292 A CA 0.746 52.838 52.037 0.092 0.000 0.620 292 A CB -0.616 18.417 19.000 0.056 0.000 0.819 292 A HN 0.190 nan 8.150 nan 0.000 0.442 293 I N 0.410 121.055 120.570 0.125 0.000 2.208 293 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 293 I C 2.024 178.233 176.117 0.153 0.000 1.097 293 I CA 1.309 62.686 61.300 0.130 0.000 1.363 293 I CB -0.438 37.608 38.000 0.077 0.000 1.051 293 I HN 0.301 nan 8.210 nan 0.000 0.413 294 N N 0.151 118.927 118.700 0.127 0.000 2.166 294 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 294 N C 1.503 177.249 175.510 0.393 0.000 1.019 294 N CA 1.096 54.236 53.050 0.148 0.000 0.856 294 N CB -0.481 37.861 38.487 -0.241 0.000 0.993 294 N HN 0.563 nan 8.380 nan 0.000 0.426 295 W N 2.159 123.608 121.300 0.248 0.000 2.335 295 W HA -0.141 4.519 4.660 -0.000 0.000 0.311 295 W C 1.517 178.081 176.519 0.074 0.000 1.213 295 W CA 0.903 58.294 57.345 0.076 0.000 1.274 295 W CB -0.336 28.962 29.460 -0.271 0.000 1.148 295 W HN 0.039 nan 8.180 nan 0.000 0.498 296 L N 0.506 121.807 121.223 0.129 0.000 2.042 296 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 296 L C 2.771 179.773 176.870 0.220 0.000 1.076 296 L CA 1.617 56.526 54.840 0.116 0.000 0.749 296 L CB -0.949 41.270 42.059 0.266 0.000 0.893 296 L HN -0.038 nan 8.230 nan 0.000 0.432 297 R N -0.260 120.402 120.500 0.271 0.000 2.081 297 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 297 R C 2.217 178.651 176.300 0.223 0.000 1.131 297 R CA 1.284 57.580 56.100 0.326 0.000 0.960 297 R CB -0.518 29.886 30.300 0.172 0.000 0.856 297 R HN 0.189 nan 8.270 nan 0.000 0.436 298 L N 0.563 121.836 121.223 0.082 0.000 2.017 298 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 298 L C 2.088 178.847 176.870 -0.186 0.000 1.073 298 L CA 1.565 56.385 54.840 -0.034 0.000 0.745 298 L CB -0.408 41.628 42.059 -0.039 0.000 0.894 298 L HN -0.089 nan 8.230 nan 0.000 0.432 299 V N 0.103 119.780 119.914 -0.395 0.000 2.490 299 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 299 V C 2.296 178.251 176.094 -0.231 0.000 1.061 299 V CA 1.795 63.850 62.300 -0.408 0.000 1.064 299 V CB -1.097 30.392 31.823 -0.557 0.000 0.670 299 V HN 0.666 nan 8.190 nan 0.000 0.461 300 G N -0.469 108.183 108.800 -0.247 0.000 2.985 300 G HA2 0.040 4.000 3.960 -0.000 0.000 0.209 300 G HA3 0.040 4.000 3.960 -0.000 0.000 0.209 300 G C 0.647 175.423 174.900 -0.207 0.000 1.165 300 G CA 0.663 45.477 45.100 -0.476 0.000 0.776 300 G HN 0.608 nan 8.290 nan 0.000 0.541 301 S N -0.789 114.902 115.700 -0.015 0.000 2.646 301 S HA 0.351 4.821 4.470 -0.000 0.000 0.276 301 S C 1.168 175.757 174.600 -0.020 0.000 1.222 301 S CA -0.460 57.769 58.200 0.048 0.000 1.014 301 S CB 2.326 65.571 63.200 0.074 0.000 0.991 301 S HN 0.167 nan 8.310 nan 0.000 0.533 302 K N 0.905 121.296 120.400 -0.014 0.000 2.097 302 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 302 K C 1.978 178.573 176.600 -0.008 0.000 1.050 302 K CA 1.475 57.750 56.287 -0.020 0.000 0.938 302 K CB -0.302 32.187 32.500 -0.018 0.000 0.718 302 K HN 0.846 nan 8.250 nan 0.000 0.442 303 E N -0.302 119.893 120.200 -0.009 0.000 2.038 303 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 303 E C 1.914 178.498 176.600 -0.028 0.000 1.000 303 E CA 1.560 57.951 56.400 -0.016 0.000 0.803 303 E CB -0.316 29.375 29.700 -0.015 0.000 0.750 303 E HN 0.513 nan 8.360 nan 0.000 0.448 304 G N 0.418 109.195 108.800 -0.039 0.000 2.433 304 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 304 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 304 G C 1.467 176.330 174.900 -0.061 0.000 1.186 304 G CA 0.850 45.909 45.100 -0.070 0.000 0.779 304 G HN 0.304 nan 8.290 nan 0.000 0.543 305 Q N -0.139 119.637 119.800 -0.040 0.000 2.224 305 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 305 Q C 1.544 177.566 176.000 0.037 0.000 0.970 305 Q CA 1.106 56.904 55.803 -0.008 0.000 0.865 305 Q CB 0.071 28.813 28.738 0.007 0.000 0.922 305 Q HN 0.340 nan 8.270 nan 0.000 0.445 306 D N -0.804 119.611 120.400 0.024 0.000 2.350 306 D HA 0.006 4.646 4.640 -0.000 0.000 0.213 306 D C 1.253 177.487 176.300 -0.110 0.000 1.031 306 D CA 0.542 54.543 54.000 0.001 0.000 0.861 306 D CB 0.357 41.184 40.800 0.045 0.000 0.926 306 D HN 0.100 nan 8.370 nan 0.000 0.520 307 T N -0.521 113.987 114.554 -0.077 0.000 2.852 307 T HA -0.082 4.268 4.350 -0.000 0.000 0.256 307 T C 2.144 176.786 174.700 -0.096 0.000 1.038 307 T CA 1.402 63.451 62.100 -0.085 0.000 1.141 307 T CB 0.006 68.843 68.868 -0.052 0.000 0.869 307 T HN 0.192 nan 8.240 nan 0.000 0.439 308 S N 2.050 117.702 115.700 -0.080 0.000 2.388 308 S HA 0.009 4.479 4.470 -0.000 0.000 0.223 308 S C 1.911 176.454 174.600 -0.094 0.000 1.034 308 S CA 0.407 58.554 58.200 -0.088 0.000 0.963 308 S CB -0.422 62.723 63.200 -0.093 0.000 0.827 308 S HN 0.287 nan 8.310 nan 0.000 0.481 309 N N 2.953 121.621 118.700 -0.055 0.000 2.216 309 N HA 0.069 4.809 4.740 -0.000 0.000 0.183 309 N C -1.056 174.474 175.510 0.034 0.000 1.017 309 N CA 1.095 54.158 53.050 0.022 0.000 0.861 309 N CB -1.546 37.044 38.487 0.170 0.000 0.986 309 N HN 0.363 nan 8.380 nan 0.000 0.428 310 P HA -0.092 nan 4.420 nan 0.000 0.216 310 P C 1.602 178.863 177.300 -0.064 0.000 1.150 310 P CA 0.897 63.849 63.100 -0.247 0.000 0.843 310 P CB -0.005 31.411 31.700 -0.473 0.000 0.787 311 L N -1.300 119.882 121.223 -0.069 0.000 2.141 311 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 311 L C 2.387 179.260 176.870 0.005 0.000 1.094 311 L CA 1.273 56.095 54.840 -0.029 0.000 0.763 311 L CB -0.502 41.530 42.059 -0.046 0.000 0.908 311 L HN -0.091 nan 8.230 nan 0.000 0.437 312 K N -0.140 120.259 120.400 -0.001 0.000 2.186 312 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 312 K C 1.386 178.082 176.600 0.159 0.000 1.052 312 K CA 1.187 57.492 56.287 0.031 0.000 0.965 312 K CB 0.195 32.656 32.500 -0.065 0.000 0.746 312 K HN 0.205 nan 8.250 nan 0.000 0.457 313 G N -0.379 108.515 108.800 0.157 0.000 2.234 313 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.235 313 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.235 313 G C 0.218 175.279 174.900 0.267 0.000 0.997 313 G CA 0.423 45.654 45.100 0.219 0.000 0.623 313 G HN 0.532 nan 8.290 nan 0.000 0.514 314 S N 0.819 116.557 115.700 0.064 0.000 2.624 314 S HA 0.719 5.189 4.470 -0.000 0.000 0.263 314 S C 0.708 175.288 174.600 -0.032 0.000 1.287 314 S CA -0.101 57.971 58.200 -0.214 0.000 0.990 314 S CB 1.501 64.227 63.200 -0.790 0.000 0.950 314 S HN 1.448 nan 8.310 nan 0.000 0.561 315 I N -1.937 118.545 120.570 -0.146 0.000 2.793 315 I HA 0.814 4.984 4.170 -0.000 0.000 0.313 315 I C 0.231 176.218 176.117 -0.217 0.000 0.998 315 I CA -1.619 59.532 61.300 -0.249 0.000 1.140 315 I CB 1.101 38.878 38.000 -0.371 0.000 1.327 315 I HN 0.749 nan 8.210 nan 0.000 0.491 316 A N 2.444 125.144 122.820 -0.200 0.000 2.445 316 A HA 0.537 4.857 4.320 -0.000 0.000 0.242 316 A C 1.139 178.653 177.584 -0.116 0.000 1.075 316 A CA 0.244 52.233 52.037 -0.079 0.000 0.777 316 A CB 0.502 19.495 19.000 -0.012 0.000 1.013 316 A HN 1.088 nan 8.150 nan 0.000 0.493 317 A N 2.073 124.888 122.820 -0.009 0.000 2.016 317 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 317 A C 1.369 179.108 177.584 0.258 0.000 1.162 317 A CA 0.460 52.557 52.037 0.100 0.000 0.662 317 A CB -0.150 18.936 19.000 0.142 0.000 0.812 317 A HN 0.791 nan 8.150 nan 0.000 0.450 318 R N -0.080 120.488 120.500 0.114 0.000 2.537 318 R HA 0.256 4.596 4.340 -0.000 0.000 0.280 318 R C 0.543 176.812 176.300 -0.052 0.000 1.058 318 R CA -0.290 55.732 56.100 -0.130 0.000 1.057 318 R CB 0.415 30.580 30.300 -0.226 0.000 0.973 318 R HN 0.376 nan 8.270 nan 0.000 0.438 319 L N 1.907 123.087 121.223 -0.071 0.000 2.191 319 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 319 L C 1.387 178.240 176.870 -0.028 0.000 1.103 319 L CA 1.217 56.052 54.840 -0.010 0.000 0.769 319 L CB -0.296 41.758 42.059 -0.010 0.000 0.908 319 L HN 0.708 nan 8.230 nan 0.000 0.438 320 D N -1.854 118.510 120.400 -0.060 0.000 2.358 320 D HA -0.020 4.620 4.640 -0.000 0.000 0.224 320 D C 0.802 177.091 176.300 -0.018 0.000 1.123 320 D CA -0.114 53.863 54.000 -0.037 0.000 0.833 320 D CB -0.075 40.698 40.800 -0.045 0.000 0.946 320 D HN -0.056 nan 8.370 nan 0.000 0.505 321 S N 0.456 116.146 115.700 -0.016 0.000 2.552 321 S HA -0.020 4.450 4.470 -0.000 0.000 0.289 321 S C -0.134 174.491 174.600 0.041 0.000 1.304 321 S CA -0.411 57.800 58.200 0.018 0.000 1.063 321 S CB 0.381 63.567 63.200 -0.024 0.000 0.848 321 S HN 0.240 nan 8.310 nan 0.000 0.499 322 D N 5.120 125.581 120.400 0.101 0.000 2.336 322 D HA 0.286 4.926 4.640 -0.000 0.000 0.249 322 D C -1.257 175.153 176.300 0.184 0.000 1.213 322 D CA -2.230 51.832 54.000 0.103 0.000 0.870 322 D CB 1.342 42.192 40.800 0.083 0.000 1.076 322 D HN 0.277 nan 8.370 nan 0.000 0.483 323 P HA -0.159 nan 4.420 nan 0.000 0.222 323 P C 1.207 178.631 177.300 0.206 0.000 1.147 323 P CA 0.742 63.925 63.100 0.139 0.000 0.790 323 P CB 0.036 31.762 31.700 0.043 0.000 0.780 324 S N -0.502 115.278 115.700 0.133 0.000 2.474 324 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 324 S C 1.700 176.342 174.600 0.070 0.000 0.997 324 S CA 0.701 58.953 58.200 0.088 0.000 0.949 324 S CB -0.742 62.488 63.200 0.051 0.000 0.766 324 S HN 0.020 nan 8.310 nan 0.000 0.517 325 K N 0.322 120.771 120.400 0.083 0.000 2.432 325 K HA 0.188 4.508 4.320 -0.000 0.000 0.196 325 K C -0.510 175.916 176.600 -0.290 0.000 1.038 325 K CA 0.288 56.510 56.287 -0.110 0.000 0.986 325 K CB -0.254 32.127 32.500 -0.197 0.000 0.782 325 K HN 0.568 nan 8.250 nan 0.000 0.485 326 Y N 1.810 122.112 120.300 0.004 0.000 2.360 326 Y HA 0.094 4.644 4.550 -0.000 0.000 0.337 326 Y C 0.963 176.876 175.900 0.020 0.000 1.039 326 Y CA -1.662 56.443 58.100 0.007 0.000 1.109 326 Y CB 0.836 39.289 38.460 -0.011 0.000 1.201 326 Y HN 0.064 nan 8.280 nan 0.000 0.458 327 N N 1.146 119.934 118.700 0.146 0.000 2.262 327 N HA 0.076 4.816 4.740 -0.000 0.000 0.260 327 N C 1.031 176.625 175.510 0.140 0.000 1.305 327 N CA 0.330 53.459 53.050 0.130 0.000 0.913 327 N CB 0.067 38.633 38.487 0.131 0.000 1.116 327 N HN 0.668 nan 8.380 nan 0.000 0.512 328 A N -1.507 121.407 122.820 0.157 0.000 1.972 328 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 328 A C 2.047 179.720 177.584 0.149 0.000 1.169 328 A CA 1.284 53.442 52.037 0.201 0.000 0.635 328 A CB -1.314 17.862 19.000 0.293 0.000 0.810 328 A HN 0.730 nan 8.150 nan 0.000 0.446 329 Y N 0.709 120.946 120.300 -0.104 0.000 2.133 329 Y HA 0.000 4.550 4.550 -0.000 0.000 0.287 329 Y C 2.471 178.239 175.900 -0.220 0.000 1.134 329 Y CA 1.480 59.229 58.100 -0.585 0.000 1.133 329 Y CB -0.945 37.115 38.460 -0.667 0.000 0.987 329 Y HN 0.214 nan 8.280 nan 0.000 0.502 330 G N -0.176 108.502 108.800 -0.204 0.000 2.469 330 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 330 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 330 G C 1.468 176.235 174.900 -0.221 0.000 1.150 330 G CA 1.183 46.211 45.100 -0.121 0.000 0.763 330 G HN 0.542 nan 8.290 nan 0.000 0.561 331 Q N -0.086 119.655 119.800 -0.099 0.000 2.079 331 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 331 Q C 2.864 178.813 176.000 -0.085 0.000 0.974 331 Q CA 1.256 57.022 55.803 -0.063 0.000 0.840 331 Q CB -0.235 28.521 28.738 0.030 0.000 0.898 331 Q HN 0.509 nan 8.270 nan 0.000 0.430 332 S N 0.486 116.117 115.700 -0.115 0.000 2.359 332 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 332 S C 2.026 176.553 174.600 -0.122 0.000 1.035 332 S CA 1.225 59.396 58.200 -0.048 0.000 1.018 332 S CB -0.205 63.069 63.200 0.124 0.000 0.876 332 S HN 0.447 nan 8.310 nan 0.000 0.448 333 A N 1.396 123.990 122.820 -0.376 0.000 1.902 333 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 333 A C 2.286 179.917 177.584 0.078 0.000 1.181 333 A CA 1.692 53.630 52.037 -0.165 0.000 0.623 333 A CB -0.705 18.085 19.000 -0.350 0.000 0.818 333 A HN 0.641 nan 8.150 nan 0.000 0.443 334 M N -1.099 118.466 119.600 -0.059 0.000 2.108 334 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 334 M C 2.414 178.764 176.300 0.084 0.000 1.066 334 M CA 1.671 56.968 55.300 -0.004 0.000 1.107 334 M CB -0.355 32.174 32.600 -0.117 0.000 1.356 334 M HN 0.363 nan 8.290 nan 0.000 0.406 335 R N 0.201 120.733 120.500 0.052 0.000 2.073 335 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 335 R C 1.740 178.098 176.300 0.097 0.000 1.134 335 R CA 1.538 57.673 56.100 0.059 0.000 0.952 335 R CB -0.443 29.885 30.300 0.048 0.000 0.850 335 R HN 0.355 nan 8.270 nan 0.000 0.433 336 D N -0.187 120.315 120.400 0.169 0.000 2.117 336 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 336 D C 1.426 177.903 176.300 0.294 0.000 0.982 336 D CA 0.698 54.853 54.000 0.259 0.000 0.828 336 D CB -0.409 40.600 40.800 0.349 0.000 0.967 336 D HN 0.356 nan 8.370 nan 0.000 0.464 337 W N 1.620 122.907 121.300 -0.022 0.000 2.325 337 W HA -0.240 4.420 4.660 -0.000 0.000 0.299 337 W C 1.780 178.152 176.519 -0.244 0.000 1.215 337 W CA 1.026 58.099 57.345 -0.453 0.000 1.244 337 W CB 0.029 29.214 29.460 -0.458 0.000 1.140 337 W HN -0.008 nan 8.180 nan 0.000 0.523 338 R N -0.172 120.254 120.500 -0.123 0.000 2.153 338 R HA -0.093 4.247 4.340 -0.000 0.000 0.218 338 R C 2.500 178.700 176.300 -0.165 0.000 1.072 338 R CA 1.785 57.762 56.100 -0.205 0.000 0.990 338 R CB -0.205 30.047 30.300 -0.080 0.000 0.889 338 R HN 0.136 nan 8.270 nan 0.000 0.452 339 S N -0.883 114.767 115.700 -0.083 0.000 2.514 339 S HA 0.145 4.615 4.470 -0.000 0.000 0.223 339 S C 0.537 175.112 174.600 -0.041 0.000 1.046 339 S CA -0.513 57.656 58.200 -0.051 0.000 0.914 339 S CB 0.137 63.333 63.200 -0.007 0.000 0.807 339 S HN 0.028 nan 8.310 nan 0.000 0.497 340 N N 2.435 121.128 118.700 -0.012 0.000 2.483 340 N HA 0.413 5.153 4.740 -0.000 0.000 0.269 340 N C -0.244 175.259 175.510 -0.012 0.000 1.209 340 N CA -0.424 52.646 53.050 0.034 0.000 0.969 340 N CB 0.279 38.863 38.487 0.162 0.000 1.173 340 N HN 0.252 nan 8.380 nan 0.000 0.475 341 R N 1.408 121.917 120.500 0.014 0.000 2.522 341 R HA 0.101 4.441 4.340 -0.000 0.000 0.284 341 R C -0.693 175.640 176.300 0.055 0.000 1.032 341 R CA 0.247 56.355 56.100 0.013 0.000 1.049 341 R CB -0.136 30.180 30.300 0.026 0.000 0.956 341 R HN 0.408 nan 8.270 nan 0.000 0.422 342 I N 6.788 127.373 120.570 0.025 0.000 2.336 342 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 342 I C 0.162 176.366 176.117 0.144 0.000 0.991 342 I CA -0.696 60.659 61.300 0.091 0.000 1.227 342 I CB 0.915 38.896 38.000 -0.032 0.000 1.366 342 I HN 0.551 nan 8.210 nan 0.000 0.466 343 V N 2.561 122.601 119.914 0.209 0.000 3.126 343 V HA 1.032 5.152 4.120 -0.000 0.000 0.314 343 V C 0.101 176.369 176.094 0.291 0.000 1.138 343 V CA -0.771 61.685 62.300 0.261 0.000 1.034 343 V CB 1.553 33.549 31.823 0.288 0.000 1.075 343 V HN 0.778 nan 8.190 nan 0.000 0.442 344 G N 0.139 109.151 108.800 0.353 0.000 2.410 344 G HA2 0.533 4.493 3.960 -0.000 0.000 0.330 344 G HA3 0.533 4.493 3.960 -0.000 0.000 0.330 344 G C -0.372 174.728 174.900 0.334 0.000 1.142 344 G CA -0.126 45.142 45.100 0.279 0.000 0.902 344 G HN 1.161 nan 8.290 nan 0.000 0.491 345 S N 0.128 115.949 115.700 0.201 0.000 2.565 345 S HA 0.181 4.651 4.470 -0.000 0.000 0.274 345 S C 1.255 175.890 174.600 0.059 0.000 1.309 345 S CA -0.680 57.631 58.200 0.185 0.000 1.043 345 S CB 1.118 64.433 63.200 0.192 0.000 0.939 345 S HN 0.645 nan 8.310 nan 0.000 0.504 346 L N 6.367 127.648 121.223 0.096 0.000 2.084 346 L HA 0.191 4.531 4.340 -0.000 0.000 0.202 346 L C 2.044 178.829 176.870 -0.141 0.000 1.074 346 L CA 1.638 56.360 54.840 -0.195 0.000 0.757 346 L CB -0.934 41.061 42.059 -0.107 0.000 0.918 346 L HN 0.598 nan 8.230 nan 0.000 0.444 347 V N 0.358 120.234 119.914 -0.064 0.000 2.594 347 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 347 V C 1.481 177.268 176.094 -0.513 0.000 1.069 347 V CA 1.603 63.776 62.300 -0.211 0.000 1.082 347 V CB -1.078 30.689 31.823 -0.094 0.000 0.680 347 V HN 0.565 nan 8.190 nan 0.000 0.469 348 H N -0.728 118.289 119.070 -0.087 0.000 2.472 348 H HA 0.401 4.957 4.556 -0.000 0.000 0.287 348 H C 1.675 176.645 175.328 -0.597 0.000 1.112 348 H CA 0.703 56.491 56.048 -0.434 0.000 1.021 348 H CB 0.468 30.063 29.762 -0.278 0.000 1.635 348 H HN 0.437 nan 8.280 nan 0.000 0.559 349 G N 0.739 109.424 108.800 -0.192 0.000 2.199 349 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.254 349 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.254 349 G C 1.472 176.348 174.900 -0.040 0.000 0.982 349 G CA 0.531 45.598 45.100 -0.056 0.000 0.632 349 G HN 0.561 nan 8.290 nan 0.000 0.529 350 A N -0.075 122.711 122.820 -0.057 0.000 1.873 350 A HA 0.305 4.625 4.320 -0.000 0.000 0.215 350 A C 2.652 180.174 177.584 -0.104 0.000 1.186 350 A CA 3.538 55.561 52.037 -0.023 0.000 0.616 350 A CB -0.520 18.505 19.000 0.042 0.000 0.823 350 A HN 1.682 nan 8.150 nan 0.000 0.442 351 V N -5.194 114.557 119.914 -0.271 0.000 3.621 351 V HA 0.685 4.805 4.120 -0.000 0.000 0.263 351 V C 0.701 176.501 176.094 -0.489 0.000 1.272 351 V CA 0.434 62.469 62.300 -0.441 0.000 1.080 351 V CB -0.541 30.753 31.823 -0.882 0.000 0.816 351 V HN 0.771 nan 8.190 nan 0.000 0.451 352 A N 1.546 124.089 122.820 -0.462 0.000 2.435 352 A HA 0.907 5.227 4.320 -0.000 0.000 0.304 352 A C -3.095 174.408 177.584 -0.135 0.000 1.064 352 A CA -1.967 49.882 52.037 -0.312 0.000 0.727 352 A CB 1.455 20.187 19.000 -0.447 0.000 1.284 352 A HN 0.185 nan 8.150 nan 0.000 0.415 353 P HA 0.151 nan 4.420 nan 0.000 0.274 353 P C 0.273 177.568 177.300 -0.009 0.000 1.237 353 P CA 0.029 63.100 63.100 -0.050 0.000 0.793 353 P CB 0.807 32.479 31.700 -0.046 0.000 0.977 354 E N 0.711 120.873 120.200 -0.063 0.000 2.171 354 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 354 E C 1.952 178.523 176.600 -0.048 0.000 0.997 354 E CA 1.882 58.241 56.400 -0.068 0.000 0.810 354 E CB -0.270 29.349 29.700 -0.135 0.000 0.738 354 E HN 0.564 nan 8.360 nan 0.000 0.467 355 S N 0.584 116.260 115.700 -0.040 0.000 2.383 355 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 355 S C 1.855 176.469 174.600 0.024 0.000 1.030 355 S CA 1.041 59.227 58.200 -0.023 0.000 1.002 355 S CB -0.477 62.715 63.200 -0.013 0.000 0.829 355 S HN 0.343 nan 8.310 nan 0.000 0.467 356 F N 1.608 121.534 119.950 -0.040 0.000 2.179 356 F HA 0.278 4.805 4.527 -0.000 0.000 0.292 356 F C 2.405 178.206 175.800 0.001 0.000 1.089 356 F CA 0.906 58.902 58.000 -0.006 0.000 1.295 356 F CB -0.253 38.765 39.000 0.030 0.000 1.041 356 F HN 0.079 nan 8.300 nan 0.000 0.487 357 M N 0.209 119.901 119.600 0.154 0.000 2.082 357 M HA -0.250 4.230 4.480 -0.000 0.000 0.258 357 M C 2.403 178.690 176.300 -0.021 0.000 1.069 357 M CA 2.185 57.521 55.300 0.059 0.000 1.102 357 M CB -0.767 31.837 32.600 0.006 0.000 1.336 357 M HN 0.349 nan 8.290 nan 0.000 0.404 358 S N -0.191 115.474 115.700 -0.059 0.000 2.419 358 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 358 S C 1.708 176.249 174.600 -0.097 0.000 1.016 358 S CA 1.022 59.177 58.200 -0.074 0.000 0.974 358 S CB -0.450 62.700 63.200 -0.085 0.000 0.786 358 S HN 0.585 nan 8.310 nan 0.000 0.492 359 Q N -1.026 118.675 119.800 -0.165 0.000 2.408 359 Q HA 0.244 4.584 4.340 -0.000 0.000 0.205 359 Q C 1.325 177.175 176.000 -0.251 0.000 0.919 359 Q CA 0.102 55.775 55.803 -0.217 0.000 0.932 359 Q CB -0.153 28.422 28.738 -0.272 0.000 1.058 359 Q HN 0.632 nan 8.270 nan 0.000 0.517 360 F N 1.299 121.001 119.950 -0.413 0.000 2.293 360 F HA -0.030 4.497 4.527 -0.000 0.000 0.300 360 F C 2.027 177.722 175.800 -0.174 0.000 1.086 360 F CA 1.359 59.145 58.000 -0.355 0.000 1.375 360 F CB -0.276 38.566 39.000 -0.264 0.000 1.045 360 F HN 0.045 nan 8.300 nan 0.000 0.516 361 G N -0.982 107.789 108.800 -0.048 0.000 2.442 361 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 361 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 361 G C 1.691 176.516 174.900 -0.125 0.000 1.141 361 G CA 1.492 46.563 45.100 -0.047 0.000 0.763 361 G HN 0.361 nan 8.290 nan 0.000 0.554 362 T N 0.666 115.122 114.554 -0.162 0.000 2.812 362 T HA -0.057 4.293 4.350 -0.000 0.000 0.264 362 T C 2.585 177.148 174.700 -0.228 0.000 1.042 362 T CA 1.022 63.025 62.100 -0.163 0.000 1.140 362 T CB -0.190 68.586 68.868 -0.153 0.000 0.870 362 T HN 0.073 nan 8.240 nan 0.000 0.445 363 V N 1.690 121.391 119.914 -0.354 0.000 2.287 363 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 363 V C 2.491 178.336 176.094 -0.415 0.000 1.053 363 V CA 1.874 63.892 62.300 -0.470 0.000 1.027 363 V CB -0.638 30.755 31.823 -0.717 0.000 0.646 363 V HN 0.389 nan 8.190 nan 0.000 0.447 364 M N 0.276 119.641 119.600 -0.391 0.000 2.117 364 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 364 M C 1.989 178.308 176.300 0.031 0.000 1.065 364 M CA 1.758 56.992 55.300 -0.109 0.000 1.114 364 M CB -0.772 31.793 32.600 -0.058 0.000 1.361 364 M HN 0.398 nan 8.290 nan 0.000 0.408 365 E N -0.306 119.873 120.200 -0.035 0.000 2.058 365 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 365 E C 2.076 178.654 176.600 -0.037 0.000 0.997 365 E CA 1.826 58.217 56.400 -0.016 0.000 0.801 365 E CB -0.375 29.301 29.700 -0.041 0.000 0.746 365 E HN 0.561 nan 8.360 nan 0.000 0.450 366 I N 0.373 120.890 120.570 -0.087 0.000 2.208 366 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 366 I C 2.241 178.303 176.117 -0.091 0.000 1.097 366 I CA 0.944 62.178 61.300 -0.110 0.000 1.363 366 I CB -0.182 37.721 38.000 -0.162 0.000 1.051 366 I HN 0.093 nan 8.210 nan 0.000 0.413 367 F N 1.045 120.870 119.950 -0.209 0.000 2.102 367 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 367 F C 2.243 178.042 175.800 -0.001 0.000 1.105 367 F CA 1.609 59.531 58.000 -0.132 0.000 1.239 367 F CB -0.219 38.738 39.000 -0.072 0.000 0.991 367 F HN -0.117 nan 8.300 nan 0.000 0.474 368 L N -0.190 121.050 121.223 0.027 0.000 2.042 368 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 368 L C 2.359 179.145 176.870 -0.139 0.000 1.076 368 L CA 1.911 56.725 54.840 -0.043 0.000 0.749 368 L CB -1.227 40.870 42.059 0.064 0.000 0.893 368 L HN 0.316 nan 8.230 nan 0.000 0.432 369 Q N -0.867 118.863 119.800 -0.117 0.000 2.049 369 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 369 Q C 2.146 178.053 176.000 -0.154 0.000 0.971 369 Q CA 2.239 57.974 55.803 -0.114 0.000 0.833 369 Q CB -0.111 28.576 28.738 -0.085 0.000 0.896 369 Q HN 0.607 nan 8.270 nan 0.000 0.434 370 T N -2.376 112.062 114.554 -0.193 0.000 3.035 370 T HA 0.041 4.391 4.350 -0.000 0.000 0.259 370 T C 0.660 175.195 174.700 -0.275 0.000 1.078 370 T CA -0.094 61.891 62.100 -0.191 0.000 1.132 370 T CB 0.216 68.992 68.868 -0.154 0.000 0.900 370 T HN 0.069 nan 8.240 nan 0.000 0.480 371 R N 1.639 121.820 120.500 -0.531 0.000 3.610 371 R HA -0.132 4.208 4.340 -0.000 0.000 0.274 371 R C -0.490 175.583 176.300 -0.379 0.000 1.123 371 R CA 0.631 56.251 56.100 -0.800 0.000 0.747 371 R CB -2.924 27.107 30.300 -0.449 0.000 1.149 371 R HN 0.605 nan 8.270 nan 0.000 0.471 372 N N 0.594 119.171 118.700 -0.205 0.000 2.501 372 N HA 0.243 4.983 4.740 -0.000 0.000 0.245 372 N C -1.762 173.867 175.510 0.198 0.000 0.974 372 N CA -2.363 50.697 53.050 0.017 0.000 0.941 372 N CB 1.452 39.915 38.487 -0.040 0.000 1.122 372 N HN -0.162 nan 8.380 nan 0.000 0.507 373 P HA -0.135 nan 4.420 nan 0.000 0.216 373 P C 1.087 178.410 177.300 0.038 0.000 1.150 373 P CA 1.096 64.370 63.100 0.291 0.000 0.837 373 P CB 0.511 32.427 31.700 0.360 0.000 0.786 374 Q N -0.119 119.713 119.800 0.054 0.000 2.079 374 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 374 Q C 2.079 178.044 176.000 -0.059 0.000 0.974 374 Q CA 1.904 57.717 55.803 0.017 0.000 0.840 374 Q CB -1.273 27.485 28.738 0.033 0.000 0.898 374 Q HN 0.100 nan 8.270 nan 0.000 0.430 375 A N 0.206 122.977 122.820 -0.082 0.000 1.902 375 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 375 A C 2.269 179.711 177.584 -0.237 0.000 1.181 375 A CA 1.854 53.817 52.037 -0.123 0.000 0.623 375 A CB -1.168 17.769 19.000 -0.105 0.000 0.818 375 A HN 0.492 nan 8.150 nan 0.000 0.443 376 A N -0.038 122.541 122.820 -0.401 0.000 1.877 376 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 376 A C 2.547 179.704 177.584 -0.713 0.000 1.186 376 A CA 2.246 53.779 52.037 -0.840 0.000 0.620 376 A CB -1.180 16.804 19.000 -1.693 0.000 0.822 376 A HN 1.109 nan 8.150 nan 0.000 0.443 377 A N 0.389 122.904 122.820 -0.508 0.000 1.892 377 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 377 A C 1.921 179.537 177.584 0.053 0.000 1.188 377 A CA 2.164 54.230 52.037 0.049 0.000 0.631 377 A CB -0.781 18.337 19.000 0.196 0.000 0.822 377 A HN 0.556 nan 8.150 nan 0.000 0.447 378 N N 0.280 118.963 118.700 -0.029 0.000 2.120 378 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 378 N C 1.848 177.324 175.510 -0.057 0.000 1.024 378 N CA 1.604 54.644 53.050 -0.016 0.000 0.852 378 N CB -0.647 37.821 38.487 -0.032 0.000 1.003 378 N HN 0.491 nan 8.380 nan 0.000 0.424 379 A N 0.948 123.688 122.820 -0.134 0.000 1.877 379 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 379 A C 2.355 179.836 177.584 -0.171 0.000 1.186 379 A CA 2.047 53.983 52.037 -0.167 0.000 0.620 379 A CB -1.052 17.803 19.000 -0.242 0.000 0.822 379 A HN 0.305 nan 8.150 nan 0.000 0.443 380 A N -1.099 121.607 122.820 -0.190 0.000 1.908 380 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 380 A C 2.164 179.627 177.584 -0.203 0.000 1.181 380 A CA 2.287 54.178 52.037 -0.244 0.000 0.627 380 A CB -0.541 18.301 19.000 -0.263 0.000 0.818 380 A HN 0.543 nan 8.150 nan 0.000 0.445 381 Q N -0.330 119.455 119.800 -0.025 0.000 2.079 381 Q HA 0.018 4.358 4.340 -0.000 0.000 0.200 381 Q C 2.086 178.123 176.000 0.061 0.000 0.974 381 Q CA 1.999 57.868 55.803 0.110 0.000 0.840 381 Q CB -0.640 28.194 28.738 0.160 0.000 0.898 381 Q HN 0.561 nan 8.270 nan 0.000 0.430 382 A N 0.181 123.005 122.820 0.007 0.000 1.883 382 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 382 A C 2.131 179.714 177.584 -0.001 0.000 1.186 382 A CA 1.686 53.720 52.037 -0.005 0.000 0.624 382 A CB -0.832 18.146 19.000 -0.036 0.000 0.822 382 A HN 0.463 nan 8.150 nan 0.000 0.444 383 I N -0.207 120.344 120.570 -0.032 0.000 2.179 383 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 383 I C 2.988 179.182 176.117 0.128 0.000 1.088 383 I CA 1.133 62.418 61.300 -0.025 0.000 1.357 383 I CB -0.366 37.516 38.000 -0.196 0.000 1.051 383 I HN 0.351 nan 8.210 nan 0.000 0.409 384 A N 0.488 123.455 122.820 0.244 0.000 1.917 384 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 384 A C 1.973 179.651 177.584 0.157 0.000 1.182 384 A CA 2.322 54.530 52.037 0.285 0.000 0.633 384 A CB -0.697 18.465 19.000 0.271 0.000 0.819 384 A HN 0.382 nan 8.150 nan 0.000 0.448 385 D N -0.626 119.840 120.400 0.111 0.000 2.117 385 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 385 D C 2.202 178.534 176.300 0.053 0.000 0.987 385 D CA 1.512 55.554 54.000 0.070 0.000 0.829 385 D CB -0.409 40.422 40.800 0.052 0.000 0.961 385 D HN 0.653 nan 8.370 nan 0.000 0.460 386 Q N 0.069 119.896 119.800 0.045 0.000 2.119 386 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 386 Q C 2.280 178.299 176.000 0.032 0.000 0.972 386 Q CA 1.109 56.926 55.803 0.025 0.000 0.847 386 Q CB 0.152 28.892 28.738 0.004 0.000 0.903 386 Q HN 0.321 nan 8.270 nan 0.000 0.433 387 V N -3.365 116.585 119.914 0.061 0.000 3.541 387 V HA 0.338 4.458 4.120 -0.000 0.000 0.267 387 V C 1.002 177.130 176.094 0.058 0.000 1.213 387 V CA 0.648 62.984 62.300 0.062 0.000 1.149 387 V CB -0.474 31.410 31.823 0.103 0.000 0.822 387 V HN 0.379 nan 8.190 nan 0.000 0.462 388 G N 1.005 109.842 108.800 0.061 0.000 2.298 388 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.287 388 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.287 388 G C -0.284 174.648 174.900 0.053 0.000 1.075 388 G CA 0.355 45.485 45.100 0.049 0.000 0.960 388 G HN 0.852 nan 8.290 nan 0.000 0.502 389 L N 0.070 121.338 121.223 0.075 0.000 2.628 389 L HA 0.438 4.778 4.340 -0.000 0.000 0.274 389 L C 1.616 178.507 176.870 0.035 0.000 1.209 389 L CA 2.340 57.215 54.840 0.059 0.000 0.930 389 L CB 0.370 42.463 42.059 0.056 0.000 1.183 389 L HN 1.586 nan 8.230 nan 0.000 0.492 390 G N 3.771 112.589 108.800 0.031 0.000 2.259 390 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 390 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 390 G C 1.230 176.149 174.900 0.032 0.000 1.001 390 G CA 0.422 45.538 45.100 0.025 0.000 0.627 390 G HN 0.811 nan 8.290 nan 0.000 0.501 391 R N 0.827 121.347 120.500 0.033 0.000 2.092 391 R HA 0.269 4.609 4.340 -0.000 0.000 0.231 391 R C 1.637 177.971 176.300 0.056 0.000 1.119 391 R CA 0.860 56.982 56.100 0.038 0.000 0.970 391 R CB -0.482 29.837 30.300 0.032 0.000 0.864 391 R HN 0.423 nan 8.270 nan 0.000 0.440 392 L N 0.000 121.254 121.223 0.052 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.890 54.840 0.084 0.000 0.813 392 L CB 0.000 42.054 42.059 -0.007 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502