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 3l06_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHFLNTQDW SRAELDALLT QAALFKRNKL GSELKGKSIA LVFFNPSMRT DATA SEQUENCE RTSFELGAFQ LGGHAVVLQP GKDAWPIEFN LGTVMDGDTV EHIAEVARVL DATA SEQUENCE GRYVDLIGVR AFPKFVDWSK DREDQVLKSF AKYSPVPVIN METITHPCQE DATA SEQUENCE LAHALALQEH FGTPDLRGKK YVLTWTYHPK PLNTAVANSA LTIATRMGMD DATA SEQUENCE VTLLCPTPDY ILDERYMDWA AQNVAESGGS LQVSHDIDSA YAGADVVYAK DATA SEQUENCE SWGALPFFGN WEPEKPIRDQ YQHFIVDERK MALTNNGVFS HCLPLRRNVX DATA SEQUENCE ATDAVMDSPN CIAIDEAENR LHVQKAIMAA LV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.674 176.870 -0.326 0.000 1.165 3 L CA 0.000 54.728 54.840 -0.187 0.000 0.813 3 L CB 0.000 41.953 42.059 -0.177 0.000 0.961 4 K N 3.857 124.085 120.400 -0.287 0.000 2.211 4 K HA 0.640 4.960 4.320 -0.000 0.000 0.275 4 K C -0.717 175.765 176.600 -0.197 0.000 1.024 4 K CA -0.198 55.948 56.287 -0.235 0.000 0.887 4 K CB 0.520 32.920 32.500 -0.166 0.000 1.084 4 K HN 0.601 nan 8.250 nan 0.000 0.463 5 H N 2.142 121.328 119.070 0.193 0.000 2.810 5 H HA 0.373 4.928 4.556 -0.000 0.000 0.316 5 H C -1.085 174.573 175.328 0.550 0.000 1.426 5 H CA -0.737 55.489 56.048 0.297 0.000 1.413 5 H CB 1.059 30.944 29.762 0.204 0.000 1.874 5 H HN 0.528 nan 8.280 nan 0.000 0.737 6 F N 1.982 122.211 119.950 0.464 0.000 2.769 6 F HA 0.258 4.785 4.527 -0.000 0.000 0.358 6 F C -0.311 175.619 175.800 0.217 0.000 1.285 6 F CA -0.238 57.975 58.000 0.354 0.000 1.199 6 F CB -0.339 38.749 39.000 0.148 0.000 1.558 6 F HN 0.267 nan 8.300 nan 0.000 0.583 7 L N 1.509 122.720 121.223 -0.019 0.000 2.253 7 L HA 0.271 4.611 4.340 -0.000 0.000 0.205 7 L C 0.361 177.111 176.870 -0.200 0.000 1.078 7 L CA 0.400 55.203 54.840 -0.062 0.000 0.805 7 L CB -0.100 41.985 42.059 0.042 0.000 0.963 7 L HN 0.319 nan 8.230 nan 0.000 0.459 8 N N -1.433 117.109 118.700 -0.264 0.000 2.396 8 N HA 0.129 4.868 4.740 -0.000 0.000 0.275 8 N C 0.505 175.822 175.510 -0.321 0.000 1.218 8 N CA 0.255 53.165 53.050 -0.234 0.000 0.812 8 N CB 2.011 40.515 38.487 0.029 0.000 1.592 8 N HN -0.127 nan 8.380 nan 0.000 0.480 9 T N -1.417 112.971 114.554 -0.276 0.000 2.867 9 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 9 T C 1.535 176.205 174.700 -0.051 0.000 1.057 9 T CA 1.216 63.208 62.100 -0.180 0.000 1.136 9 T CB 0.081 68.903 68.868 -0.076 0.000 0.874 9 T HN 0.367 nan 8.240 nan 0.000 0.466 10 Q N 1.642 121.334 119.800 -0.181 0.000 2.152 10 Q HA -0.147 4.192 4.340 -0.000 0.000 0.206 10 Q C 1.721 177.606 176.000 -0.191 0.000 0.985 10 Q CA 1.874 57.468 55.803 -0.347 0.000 0.863 10 Q CB -0.626 27.505 28.738 -1.011 0.000 0.904 10 Q HN 0.572 nan 8.270 nan 0.000 0.422 11 D N -1.373 118.997 120.400 -0.050 0.000 2.350 11 D HA -0.104 4.535 4.640 -0.000 0.000 0.216 11 D C -0.437 175.911 176.300 0.079 0.000 0.968 11 D CA 0.495 54.511 54.000 0.028 0.000 0.894 11 D CB -0.076 40.786 40.800 0.103 0.000 0.909 11 D HN 0.233 nan 8.370 nan 0.000 0.520 12 W N 1.281 122.529 121.300 -0.087 0.000 2.512 12 W HA 0.291 4.951 4.660 -0.000 0.000 0.335 12 W C 0.805 177.301 176.519 -0.039 0.000 1.088 12 W CA -1.009 56.321 57.345 -0.026 0.000 1.236 12 W CB 0.737 30.220 29.460 0.039 0.000 1.307 12 W HN -0.322 nan 8.180 nan 0.000 0.567 13 S N 1.517 117.305 115.700 0.146 0.000 2.614 13 S HA 0.236 4.706 4.470 -0.000 0.000 0.265 13 S C 1.176 175.851 174.600 0.125 0.000 1.303 13 S CA -0.470 57.778 58.200 0.078 0.000 1.000 13 S CB 1.482 64.695 63.200 0.022 0.000 0.935 13 S HN 0.515 nan 8.310 nan 0.000 0.551 14 R N 1.417 121.959 120.500 0.070 0.000 2.152 14 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 14 R C 2.179 178.523 176.300 0.074 0.000 1.117 14 R CA 1.859 57.998 56.100 0.064 0.000 0.981 14 R CB -1.512 28.806 30.300 0.031 0.000 0.870 14 R HN 0.837 nan 8.270 nan 0.000 0.451 15 A N 0.472 123.333 122.820 0.068 0.000 1.898 15 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 15 A C 1.929 179.576 177.584 0.104 0.000 1.181 15 A CA 1.587 53.662 52.037 0.064 0.000 0.620 15 A CB -0.397 18.627 19.000 0.041 0.000 0.819 15 A HN 0.534 nan 8.150 nan 0.000 0.442 16 E N 0.099 120.399 120.200 0.167 0.000 2.047 16 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 16 E C 1.965 178.745 176.600 0.300 0.000 0.987 16 E CA 1.114 57.691 56.400 0.295 0.000 0.799 16 E CB -0.355 29.618 29.700 0.456 0.000 0.752 16 E HN 0.600 nan 8.360 nan 0.000 0.449 17 L N 1.367 122.744 121.223 0.257 0.000 2.012 17 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 17 L C 2.059 178.974 176.870 0.075 0.000 1.073 17 L CA 1.174 56.093 54.840 0.132 0.000 0.748 17 L CB -0.507 41.613 42.059 0.103 0.000 0.891 17 L HN 0.072 nan 8.230 nan 0.000 0.431 18 D N 0.236 120.679 120.400 0.073 0.000 2.123 18 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 18 D C 2.225 178.548 176.300 0.039 0.000 0.992 18 D CA 1.583 55.609 54.000 0.043 0.000 0.833 18 D CB -0.108 40.714 40.800 0.037 0.000 0.954 18 D HN 0.332 nan 8.370 nan 0.000 0.455 19 A N 0.294 123.152 122.820 0.062 0.000 1.933 19 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 19 A C 2.351 179.960 177.584 0.041 0.000 1.175 19 A CA 0.820 52.888 52.037 0.052 0.000 0.628 19 A CB -0.714 18.334 19.000 0.081 0.000 0.814 19 A HN 0.213 nan 8.150 nan 0.000 0.444 20 L N -0.575 120.679 121.223 0.052 0.000 2.017 20 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 20 L C 2.527 179.395 176.870 -0.003 0.000 1.073 20 L CA 1.181 56.026 54.840 0.008 0.000 0.745 20 L CB -0.493 41.528 42.059 -0.064 0.000 0.894 20 L HN 0.391 nan 8.230 nan 0.000 0.432 21 L N -1.072 120.151 121.223 -0.001 0.000 2.131 21 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 21 L C 2.493 179.360 176.870 -0.005 0.000 1.092 21 L CA 1.234 56.073 54.840 -0.001 0.000 0.759 21 L CB -0.788 41.271 42.059 -0.000 0.000 0.903 21 L HN 0.281 nan 8.230 nan 0.000 0.435 22 T N -1.469 113.078 114.554 -0.012 0.000 2.896 22 T HA -0.187 4.162 4.350 -0.000 0.000 0.263 22 T C 1.837 176.498 174.700 -0.065 0.000 1.050 22 T CA 1.007 63.088 62.100 -0.032 0.000 1.140 22 T CB -0.017 68.833 68.868 -0.029 0.000 0.877 22 T HN 0.155 nan 8.240 nan 0.000 0.457 23 Q N 1.324 121.084 119.800 -0.067 0.000 2.230 23 Q HA 0.180 4.520 4.340 -0.000 0.000 0.202 23 Q C 2.157 178.104 176.000 -0.089 0.000 0.963 23 Q CA 1.417 57.125 55.803 -0.159 0.000 0.866 23 Q CB -0.585 28.085 28.738 -0.113 0.000 0.931 23 Q HN 0.478 nan 8.270 nan 0.000 0.452 24 A N 0.391 123.235 122.820 0.040 0.000 1.855 24 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 24 A C 2.316 179.932 177.584 0.054 0.000 1.191 24 A CA 1.844 53.961 52.037 0.133 0.000 0.613 24 A CB -1.292 17.759 19.000 0.084 0.000 0.829 24 A HN 0.500 nan 8.150 nan 0.000 0.442 25 A N -0.551 122.259 122.820 -0.017 0.000 1.948 25 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 25 A C 2.212 179.740 177.584 -0.094 0.000 1.177 25 A CA 1.652 53.652 52.037 -0.061 0.000 0.636 25 A CB -0.583 18.387 19.000 -0.051 0.000 0.815 25 A HN 0.485 nan 8.150 nan 0.000 0.449 26 L N -2.168 118.984 121.223 -0.118 0.000 1.988 26 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 26 L C 2.444 179.234 176.870 -0.133 0.000 1.071 26 L CA 1.482 56.218 54.840 -0.173 0.000 0.744 26 L CB -0.499 41.385 42.059 -0.291 0.000 0.893 26 L HN 0.458 nan 8.230 nan 0.000 0.433 27 F N 0.089 120.004 119.950 -0.058 0.000 2.236 27 F HA -0.300 4.227 4.527 -0.000 0.000 0.302 27 F C 2.562 178.296 175.800 -0.110 0.000 1.073 27 F CA 1.153 59.130 58.000 -0.039 0.000 1.336 27 F CB -0.127 38.884 39.000 0.018 0.000 1.040 27 F HN 0.054 nan 8.300 nan 0.000 0.507 28 K N 0.362 120.696 120.400 -0.109 0.000 2.288 28 K HA -0.079 4.241 4.320 -0.000 0.000 0.201 28 K C 1.968 178.440 176.600 -0.213 0.000 1.048 28 K CA 0.698 56.687 56.287 -0.497 0.000 0.956 28 K CB 0.101 32.203 32.500 -0.662 0.000 0.746 28 K HN 0.211 nan 8.250 nan 0.000 0.461 29 R N 0.029 120.466 120.500 -0.106 0.000 2.140 29 R HA 0.069 4.409 4.340 -0.000 0.000 0.213 29 R C -0.202 176.085 176.300 -0.022 0.000 1.059 29 R CA 0.582 56.644 56.100 -0.064 0.000 1.000 29 R CB 0.265 30.527 30.300 -0.062 0.000 0.910 29 R HN 0.139 nan 8.270 nan 0.000 0.455 30 N N 1.106 119.812 118.700 0.010 0.000 2.648 30 N HA 0.079 4.819 4.740 -0.000 0.000 0.261 30 N C -0.227 175.355 175.510 0.121 0.000 1.138 30 N CA -0.190 52.887 53.050 0.045 0.000 0.804 30 N CB 1.600 40.105 38.487 0.029 0.000 1.237 30 N HN 0.080 nan 8.380 nan 0.000 0.532 31 K N 0.467 120.926 120.400 0.099 0.000 2.097 31 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 31 K C 0.602 177.242 176.600 0.067 0.000 1.049 31 K CA 0.696 57.052 56.287 0.114 0.000 0.933 31 K CB 0.180 32.734 32.500 0.091 0.000 0.717 31 K HN 0.305 nan 8.250 nan 0.000 0.442 32 L N 1.230 122.475 121.223 0.036 0.000 2.350 32 L HA 0.369 4.709 4.340 -0.000 0.000 0.275 32 L C 0.508 177.400 176.870 0.037 0.000 1.099 32 L CA -0.474 54.358 54.840 -0.014 0.000 0.808 32 L CB 1.384 43.414 42.059 -0.048 0.000 1.149 32 L HN 0.304 nan 8.230 nan 0.000 0.442 33 G N 0.231 109.038 108.800 0.012 0.000 2.682 33 G HA2 0.416 4.376 3.960 -0.000 0.000 0.303 33 G HA3 0.416 4.376 3.960 -0.000 0.000 0.303 33 G C -0.516 174.394 174.900 0.016 0.000 1.341 33 G CA 0.145 45.284 45.100 0.066 0.000 0.784 33 G HN 0.508 nan 8.290 nan 0.000 0.497 34 S N -1.462 114.263 115.700 0.043 0.000 2.937 34 S HA 0.204 4.674 4.470 -0.000 0.000 0.252 34 S C 0.695 175.320 174.600 0.043 0.000 1.022 34 S CA 0.085 58.298 58.200 0.022 0.000 1.079 34 S CB 0.913 64.124 63.200 0.018 0.000 1.035 34 S HN 0.393 nan 8.310 nan 0.000 0.594 35 E N 1.660 121.904 120.200 0.074 0.000 2.331 35 E HA 0.087 4.436 4.350 -0.000 0.000 0.199 35 E C 0.982 177.617 176.600 0.059 0.000 1.008 35 E CA 0.928 57.382 56.400 0.090 0.000 0.843 35 E CB -0.289 29.510 29.700 0.165 0.000 0.761 35 E HN 0.614 nan 8.360 nan 0.000 0.507 36 L N -0.158 121.085 121.223 0.034 0.000 3.122 36 L HA 0.191 4.531 4.340 -0.000 0.000 0.274 36 L C 0.321 177.214 176.870 0.038 0.000 1.222 36 L CA -0.426 54.435 54.840 0.035 0.000 1.028 36 L CB 0.381 42.453 42.059 0.022 0.000 1.386 36 L HN -0.120 nan 8.230 nan 0.000 0.578 37 K N 1.292 121.711 120.400 0.031 0.000 2.466 37 K HA 0.065 4.385 4.320 -0.000 0.000 0.278 37 K C 1.268 177.893 176.600 0.042 0.000 1.048 37 K CA 1.169 57.474 56.287 0.030 0.000 1.088 37 K CB 0.372 32.886 32.500 0.023 0.000 0.884 37 K HN 0.351 nan 8.250 nan 0.000 0.478 38 G N 3.258 112.087 108.800 0.049 0.000 2.245 38 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 38 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 38 G C 0.133 175.073 174.900 0.067 0.000 0.985 38 G CA 0.366 45.497 45.100 0.052 0.000 0.625 38 G HN 0.544 nan 8.290 nan 0.000 0.536 39 K N 0.678 121.122 120.400 0.073 0.000 2.179 39 K HA 0.733 5.053 4.320 -0.000 0.000 0.238 39 K C 0.586 177.250 176.600 0.108 0.000 1.033 39 K CA 0.415 56.752 56.287 0.083 0.000 0.926 39 K CB 1.354 33.898 32.500 0.073 0.000 1.151 39 K HN 0.968 nan 8.250 nan 0.000 0.492 40 S N -0.973 114.792 115.700 0.108 0.000 2.588 40 S HA 0.637 5.107 4.470 -0.000 0.000 0.269 40 S C -1.030 173.621 174.600 0.086 0.000 1.157 40 S CA -1.009 57.264 58.200 0.121 0.000 0.824 40 S CB 1.278 64.577 63.200 0.165 0.000 1.126 40 S HN 0.605 nan 8.310 nan 0.000 0.464 41 I N 0.785 121.387 120.570 0.054 0.000 2.619 41 I HA 0.739 4.909 4.170 -0.000 0.000 0.292 41 I C -0.948 175.156 176.117 -0.021 0.000 1.100 41 I CA -1.033 60.275 61.300 0.013 0.000 1.043 41 I CB 1.821 39.814 38.000 -0.012 0.000 1.239 41 I HN 1.093 nan 8.210 nan 0.000 0.420 42 A N 8.395 131.199 122.820 -0.027 0.000 2.252 42 A HA 0.595 4.915 4.320 -0.000 0.000 0.309 42 A C -0.778 176.712 177.584 -0.156 0.000 1.285 42 A CA -0.523 51.489 52.037 -0.041 0.000 0.900 42 A CB 0.242 19.256 19.000 0.023 0.000 1.157 42 A HN 0.704 nan 8.150 nan 0.000 0.536 43 L N 4.030 125.147 121.223 -0.177 0.000 2.268 43 L HA 0.290 4.630 4.340 -0.000 0.000 0.289 43 L C -0.627 176.015 176.870 -0.379 0.000 1.064 43 L CA -0.570 54.059 54.840 -0.351 0.000 0.824 43 L CB 0.857 42.813 42.059 -0.172 0.000 1.202 43 L HN 0.396 nan 8.230 nan 0.000 0.433 44 V N 4.044 123.643 119.914 -0.525 0.000 2.348 44 V HA 0.299 4.418 4.120 -0.000 0.000 0.270 44 V C -0.189 175.538 176.094 -0.613 0.000 1.037 44 V CA -0.181 61.851 62.300 -0.447 0.000 0.872 44 V CB 0.578 32.211 31.823 -0.317 0.000 1.002 44 V HN 0.352 nan 8.190 nan 0.000 0.464 45 F N 4.508 124.249 119.950 -0.347 0.000 2.411 45 F HA 0.528 5.054 4.527 -0.000 0.000 0.352 45 F C 0.436 175.993 175.800 -0.405 0.000 1.123 45 F CA -0.588 57.241 58.000 -0.284 0.000 1.044 45 F CB 1.402 40.281 39.000 -0.201 0.000 1.135 45 F HN 0.370 nan 8.300 nan 0.000 0.461 46 F N 1.407 121.368 119.950 0.018 0.000 2.664 46 F HA 0.279 4.805 4.527 -0.000 0.000 0.303 46 F C -0.061 175.685 175.800 -0.090 0.000 1.092 46 F CA -0.403 57.594 58.000 -0.004 0.000 1.305 46 F CB -0.202 38.798 39.000 -0.000 0.000 1.054 46 F HN 0.350 nan 8.300 nan 0.000 0.565 47 N N -1.483 117.190 118.700 -0.045 0.000 2.708 47 N HA 0.386 5.126 4.740 -0.000 0.000 0.257 47 N C -2.859 172.543 175.510 -0.180 0.000 1.373 47 N CA -1.726 51.173 53.050 -0.251 0.000 0.843 47 N CB 0.870 38.795 38.487 -0.938 0.000 1.503 47 N HN -0.350 nan 8.380 nan 0.000 0.504 48 P HA 0.259 nan 4.420 nan 0.000 0.271 48 P C -0.936 176.318 177.300 -0.076 0.000 1.233 48 P CA -0.127 62.917 63.100 -0.094 0.000 0.789 48 P CB 0.612 32.305 31.700 -0.011 0.000 0.951 49 S N 0.787 116.402 115.700 -0.142 0.000 2.578 49 S HA 0.479 4.949 4.470 -0.000 0.000 0.285 49 S C -0.425 174.097 174.600 -0.129 0.000 1.126 49 S CA -0.587 57.557 58.200 -0.093 0.000 0.878 49 S CB 0.567 63.668 63.200 -0.165 0.000 1.091 49 S HN 0.393 nan 8.310 nan 0.000 0.450 50 M N 3.175 122.765 119.600 -0.017 0.000 2.979 50 M HA 0.396 4.876 4.480 -0.000 0.000 0.221 50 M C 1.612 177.923 176.300 0.019 0.000 1.769 50 M CA 0.777 56.063 55.300 -0.023 0.000 1.260 50 M CB -0.848 31.753 32.600 0.000 0.000 1.227 50 M HN 0.786 nan 8.290 nan 0.000 0.587 51 R N -0.093 120.446 120.500 0.064 0.000 2.080 51 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 51 R C 2.008 178.378 176.300 0.115 0.000 1.137 51 R CA 2.607 58.750 56.100 0.073 0.000 0.943 51 R CB -0.778 29.572 30.300 0.083 0.000 0.846 51 R HN 0.448 nan 8.270 nan 0.000 0.431 52 T N 0.770 115.454 114.554 0.217 0.000 2.652 52 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 52 T C 1.798 176.776 174.700 0.463 0.000 1.039 52 T CA 1.254 63.585 62.100 0.385 0.000 1.153 52 T CB -0.231 68.956 68.868 0.531 0.000 0.863 52 T HN 0.211 nan 8.240 nan 0.000 0.428 53 R N 0.875 121.554 120.500 0.298 0.000 2.080 53 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 53 R C 2.325 178.722 176.300 0.162 0.000 1.137 53 R CA 2.143 58.357 56.100 0.191 0.000 0.943 53 R CB -1.097 29.037 30.300 -0.278 0.000 0.846 53 R HN 0.387 nan 8.270 nan 0.000 0.431 54 T N 0.678 115.276 114.554 0.074 0.000 2.737 54 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 54 T C 1.914 176.640 174.700 0.043 0.000 1.038 54 T CA 1.912 64.036 62.100 0.041 0.000 1.144 54 T CB -0.335 68.536 68.868 0.005 0.000 0.866 54 T HN 0.539 nan 8.240 nan 0.000 0.434 55 S N 0.919 116.629 115.700 0.017 0.000 2.423 55 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 55 S C 1.770 176.304 174.600 -0.109 0.000 1.014 55 S CA 0.681 58.828 58.200 -0.089 0.000 0.965 55 S CB -0.750 62.340 63.200 -0.182 0.000 0.785 55 S HN 0.334 nan 8.310 nan 0.000 0.495 56 F N 2.114 122.077 119.950 0.021 0.000 2.118 56 F HA 0.181 4.708 4.527 -0.000 0.000 0.293 56 F C 2.717 178.522 175.800 0.007 0.000 1.102 56 F CA 1.133 59.142 58.000 0.014 0.000 1.247 56 F CB -0.650 38.382 39.000 0.053 0.000 1.017 56 F HN 0.260 nan 8.300 nan 0.000 0.475 57 E N 0.362 120.695 120.200 0.221 0.000 2.130 57 E HA -0.217 4.132 4.350 -0.000 0.000 0.196 57 E C 2.093 178.756 176.600 0.104 0.000 0.998 57 E CA 1.334 57.799 56.400 0.108 0.000 0.806 57 E CB -0.199 29.534 29.700 0.055 0.000 0.738 57 E HN 0.410 nan 8.360 nan 0.000 0.459 58 L N -0.497 120.783 121.223 0.095 0.000 2.162 58 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 58 L C 2.631 179.564 176.870 0.105 0.000 1.086 58 L CA 0.772 55.692 54.840 0.134 0.000 0.778 58 L CB -0.550 41.556 42.059 0.078 0.000 0.928 58 L HN 0.279 nan 8.230 nan 0.000 0.446 59 G N 0.084 108.888 108.800 0.006 0.000 2.440 59 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 59 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 59 G C 1.761 176.632 174.900 -0.047 0.000 1.154 59 G CA 0.913 45.963 45.100 -0.082 0.000 0.767 59 G HN 0.449 nan 8.290 nan 0.000 0.552 60 A N 0.311 123.159 122.820 0.045 0.000 1.898 60 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 60 A C 2.164 179.801 177.584 0.088 0.000 1.181 60 A CA 1.608 53.682 52.037 0.061 0.000 0.620 60 A CB -0.510 18.543 19.000 0.088 0.000 0.819 60 A HN 0.443 nan 8.150 nan 0.000 0.442 61 F N 0.993 120.945 119.950 0.004 0.000 2.146 61 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 61 F C 2.223 178.027 175.800 0.007 0.000 1.096 61 F CA 1.964 59.977 58.000 0.023 0.000 1.275 61 F CB -0.529 38.485 39.000 0.024 0.000 1.008 61 F HN 0.327 nan 8.300 nan 0.000 0.480 62 Q N 0.096 119.723 119.800 -0.288 0.000 2.437 62 Q HA -0.024 4.316 4.340 -0.000 0.000 0.210 62 Q C 1.361 177.196 176.000 -0.275 0.000 0.972 62 Q CA 0.786 56.368 55.803 -0.369 0.000 0.903 62 Q CB -0.062 28.577 28.738 -0.164 0.000 0.967 62 Q HN 0.470 nan 8.270 nan 0.000 0.486 63 L N -1.209 119.890 121.223 -0.205 0.000 2.857 63 L HA 0.304 4.644 4.340 -0.000 0.000 0.249 63 L C 0.899 177.721 176.870 -0.081 0.000 1.172 63 L CA 0.203 54.964 54.840 -0.132 0.000 0.980 63 L CB 0.431 42.410 42.059 -0.135 0.000 1.299 63 L HN 0.330 nan 8.230 nan 0.000 0.535 64 G N 0.125 108.856 108.800 -0.115 0.000 2.176 64 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 64 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 64 G C 0.556 175.478 174.900 0.037 0.000 0.979 64 G CA 0.006 45.080 45.100 -0.044 0.000 0.641 64 G HN 0.515 nan 8.290 nan 0.000 0.530 65 G N -1.192 107.642 108.800 0.057 0.000 2.531 65 G HA2 0.629 4.588 3.960 -0.000 0.000 0.281 65 G HA3 0.629 4.588 3.960 -0.000 0.000 0.281 65 G C -0.636 174.392 174.900 0.213 0.000 1.382 65 G CA 0.048 45.217 45.100 0.115 0.000 1.045 65 G HN 1.069 nan 8.290 nan 0.000 0.533 66 H N -1.628 117.496 119.070 0.090 0.000 2.947 66 H HA 0.619 5.175 4.556 -0.000 0.000 0.354 66 H C -0.507 174.870 175.328 0.082 0.000 1.085 66 H CA -0.116 55.990 56.048 0.098 0.000 1.253 66 H CB 1.461 31.269 29.762 0.076 0.000 1.757 66 H HN 0.664 nan 8.280 nan 0.000 0.523 67 A N 4.056 126.603 122.820 -0.456 0.000 2.301 67 A HA 0.607 4.927 4.320 -0.000 0.000 0.312 67 A C -0.949 176.369 177.584 -0.443 0.000 1.182 67 A CA -0.622 51.239 52.037 -0.294 0.000 0.826 67 A CB 0.841 19.774 19.000 -0.112 0.000 1.134 67 A HN 0.471 nan 8.150 nan 0.000 0.501 68 V N 3.832 123.646 119.914 -0.166 0.000 2.326 68 V HA 0.253 4.373 4.120 -0.000 0.000 0.281 68 V C -0.097 175.983 176.094 -0.022 0.000 1.015 68 V CA -0.549 61.714 62.300 -0.062 0.000 0.823 68 V CB 1.106 32.958 31.823 0.048 0.000 1.009 68 V HN 0.633 nan 8.190 nan 0.000 0.436 69 V N 6.919 126.829 119.914 -0.006 0.000 2.530 69 V HA 0.406 4.526 4.120 -0.000 0.000 0.282 69 V C 0.028 176.142 176.094 0.033 0.000 1.048 69 V CA -0.111 62.220 62.300 0.053 0.000 0.997 69 V CB 1.255 33.116 31.823 0.063 0.000 0.987 69 V HN 0.621 nan 8.190 nan 0.000 0.477 70 L N 5.073 126.319 121.223 0.038 0.000 2.408 70 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 70 L C -0.428 176.416 176.870 -0.043 0.000 0.986 70 L CA -0.459 54.373 54.840 -0.015 0.000 0.820 70 L CB 2.255 44.299 42.059 -0.025 0.000 1.303 70 L HN 0.598 nan 8.230 nan 0.000 0.411 71 Q N 3.616 123.367 119.800 -0.083 0.000 2.674 71 Q HA 0.308 4.648 4.340 -0.000 0.000 0.249 71 Q C -2.487 173.417 176.000 -0.159 0.000 1.011 71 Q CA -1.942 53.784 55.803 -0.129 0.000 0.734 71 Q CB 1.600 30.289 28.738 -0.082 0.000 1.201 71 Q HN 0.259 nan 8.270 nan 0.000 0.498 72 P HA -0.120 nan 4.420 nan 0.000 0.260 72 P C 0.867 178.160 177.300 -0.013 0.000 1.172 72 P CA 1.485 64.522 63.100 -0.106 0.000 0.760 72 P CB 0.575 32.197 31.700 -0.129 0.000 0.773 73 G N 3.068 111.881 108.800 0.021 0.000 2.279 73 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.223 73 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.223 73 G C 1.169 176.057 174.900 -0.019 0.000 1.015 73 G CA 0.022 45.146 45.100 0.040 0.000 0.621 73 G HN 0.445 nan 8.290 nan 0.000 0.506 74 K N 0.632 120.998 120.400 -0.057 0.000 2.216 74 K HA 0.249 4.569 4.320 -0.000 0.000 0.207 74 K C 2.044 178.571 176.600 -0.121 0.000 1.041 74 K CA 1.971 58.214 56.287 -0.074 0.000 0.966 74 K CB -0.311 32.148 32.500 -0.068 0.000 0.955 74 K HN 0.555 nan 8.250 nan 0.000 0.468 75 D N 0.211 120.528 120.400 -0.138 0.000 2.856 75 D HA 0.152 4.792 4.640 -0.000 0.000 0.283 75 D C 0.705 176.843 176.300 -0.269 0.000 1.051 75 D CA -0.093 53.798 54.000 -0.181 0.000 0.965 75 D CB -0.387 40.337 40.800 -0.126 0.000 1.201 75 D HN 0.093 nan 8.370 nan 0.000 0.474 76 A N -0.193 122.513 122.820 -0.190 0.000 2.296 76 A HA 0.465 4.785 4.320 -0.000 0.000 0.264 76 A C -0.742 176.746 177.584 -0.159 0.000 1.097 76 A CA -0.616 51.316 52.037 -0.174 0.000 0.811 76 A CB -0.010 18.967 19.000 -0.039 0.000 1.072 76 A HN 0.319 nan 8.150 nan 0.000 0.495 77 W N 0.523 121.840 121.300 0.028 0.000 2.261 77 W HA 0.409 5.069 4.660 -0.000 0.000 0.323 77 W C -1.889 174.663 176.519 0.057 0.000 1.243 77 W CA -1.892 55.474 57.345 0.035 0.000 1.210 77 W CB 0.358 29.834 29.460 0.027 0.000 1.149 77 W HN 0.453 nan 8.180 nan 0.000 0.562 78 P HA 0.080 nan 4.420 nan 0.000 0.267 78 P C -0.557 176.873 177.300 0.217 0.000 1.205 78 P CA 0.345 63.607 63.100 0.270 0.000 0.765 78 P CB 0.848 32.687 31.700 0.232 0.000 0.828 79 I N 1.988 122.698 120.570 0.234 0.000 2.566 79 I HA 0.303 4.473 4.170 -0.000 0.000 0.303 79 I C 0.840 176.904 176.117 -0.088 0.000 0.983 79 I CA -0.600 60.708 61.300 0.014 0.000 1.235 79 I CB 1.014 38.959 38.000 -0.092 0.000 1.386 79 I HN 0.296 nan 8.210 nan 0.000 0.494 80 E N 2.955 122.962 120.200 -0.322 0.000 2.179 80 E HA 0.405 4.754 4.350 -0.000 0.000 0.275 80 E C -0.739 175.384 176.600 -0.794 0.000 0.945 80 E CA -0.005 56.218 56.400 -0.295 0.000 0.792 80 E CB 0.814 30.434 29.700 -0.134 0.000 1.125 80 E HN 0.417 nan 8.360 nan 0.000 0.397 81 F N 1.007 120.759 119.950 -0.330 0.000 2.680 81 F HA 0.292 4.819 4.527 -0.000 0.000 0.290 81 F C 0.485 176.192 175.800 -0.155 0.000 1.114 81 F CA -0.395 57.394 58.000 -0.352 0.000 1.333 81 F CB 0.267 39.138 39.000 -0.215 0.000 1.091 81 F HN 0.323 nan 8.300 nan 0.000 0.606 82 N N 2.442 121.205 118.700 0.106 0.000 2.513 82 N HA 0.195 4.935 4.740 -0.000 0.000 0.268 82 N C -0.298 175.358 175.510 0.245 0.000 1.180 82 N CA 0.136 53.273 53.050 0.146 0.000 0.948 82 N CB 0.991 39.536 38.487 0.096 0.000 1.083 82 N HN 0.066 nan 8.380 nan 0.000 0.455 83 L N 0.080 121.413 121.223 0.183 0.000 2.418 83 L HA 0.277 4.617 4.340 -0.000 0.000 0.265 83 L C 1.729 178.619 176.870 0.034 0.000 1.143 83 L CA -0.533 54.376 54.840 0.115 0.000 0.809 83 L CB 0.434 42.547 42.059 0.091 0.000 1.124 83 L HN 0.739 nan 8.230 nan 0.000 0.456 84 G N 1.140 109.919 108.800 -0.036 0.000 2.249 84 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.269 84 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.269 84 G C 0.590 175.479 174.900 -0.019 0.000 0.979 84 G CA 0.819 45.897 45.100 -0.037 0.000 0.644 84 G HN 0.621 nan 8.290 nan 0.000 0.546 85 T N 0.122 114.681 114.554 0.009 0.000 2.855 85 T HA 0.356 4.706 4.350 -0.000 0.000 0.322 85 T C 0.671 175.372 174.700 0.002 0.000 1.088 85 T CA 0.385 62.497 62.100 0.019 0.000 1.104 85 T CB 1.686 70.583 68.868 0.048 0.000 0.996 85 T HN 0.448 nan 8.240 nan 0.000 0.549 86 V N 4.242 124.158 119.914 0.003 0.000 2.318 86 V HA 0.213 4.333 4.120 -0.000 0.000 0.271 86 V C 0.471 176.565 176.094 -0.000 0.000 1.030 86 V CA -0.364 61.932 62.300 -0.007 0.000 0.844 86 V CB 0.602 32.421 31.823 -0.008 0.000 1.015 86 V HN 0.841 nan 8.190 nan 0.000 0.460 87 M N 5.105 124.702 119.600 -0.005 0.000 3.070 87 M HA 0.149 4.629 4.480 -0.000 0.000 0.275 87 M C -0.010 176.284 176.300 -0.010 0.000 1.510 87 M CA 0.112 55.410 55.300 -0.002 0.000 1.608 87 M CB -0.433 32.162 32.600 -0.008 0.000 1.266 87 M HN 0.799 nan 8.290 nan 0.000 0.514 88 D N -0.593 119.807 120.400 -0.001 0.000 2.563 88 D HA 0.242 4.882 4.640 -0.000 0.000 0.237 88 D C 0.715 177.020 176.300 0.010 0.000 1.282 88 D CA -0.329 53.670 54.000 -0.002 0.000 0.816 88 D CB 0.267 41.066 40.800 -0.002 0.000 1.066 88 D HN 0.400 nan 8.370 nan 0.000 0.501 89 G N -0.093 108.718 108.800 0.018 0.000 3.271 89 G HA2 0.138 4.098 3.960 -0.000 0.000 0.174 89 G HA3 0.138 4.098 3.960 -0.000 0.000 0.174 89 G C 0.391 175.314 174.900 0.038 0.000 1.385 89 G CA -0.271 44.846 45.100 0.030 0.000 0.979 89 G HN -0.015 nan 8.290 nan 0.000 0.610 90 D N 0.510 120.942 120.400 0.054 0.000 2.305 90 D HA 0.047 4.687 4.640 -0.000 0.000 0.206 90 D C 1.304 177.653 176.300 0.083 0.000 0.974 90 D CA 0.764 54.807 54.000 0.072 0.000 0.871 90 D CB -0.005 40.846 40.800 0.084 0.000 0.947 90 D HN 0.372 nan 8.370 nan 0.000 0.516 91 T N -0.730 113.864 114.554 0.067 0.000 2.834 91 T HA 0.223 4.573 4.350 -0.000 0.000 0.298 91 T C 1.449 176.165 174.700 0.027 0.000 0.966 91 T CA -0.566 61.571 62.100 0.062 0.000 1.141 91 T CB 1.857 70.750 68.868 0.042 0.000 0.905 91 T HN -0.259 nan 8.240 nan 0.000 0.535 92 V N 2.422 122.355 119.914 0.031 0.000 2.685 92 V HA 0.164 4.284 4.120 -0.000 0.000 0.244 92 V C 1.123 177.150 176.094 -0.110 0.000 1.054 92 V CA 1.059 63.321 62.300 -0.064 0.000 1.076 92 V CB -0.790 30.976 31.823 -0.095 0.000 0.725 92 V HN 1.043 nan 8.190 nan 0.000 0.467 93 E N -1.202 118.960 120.200 -0.064 0.000 2.433 93 E HA 0.406 4.756 4.350 -0.000 0.000 0.273 93 E C -1.131 175.409 176.600 -0.100 0.000 0.950 93 E CA -0.848 55.503 56.400 -0.082 0.000 0.796 93 E CB 1.788 31.438 29.700 -0.084 0.000 1.330 93 E HN 0.193 nan 8.360 nan 0.000 0.455 94 H N 1.103 120.038 119.070 -0.226 0.000 2.458 94 H HA 0.185 4.740 4.556 -0.000 0.000 0.330 94 H C 0.737 175.795 175.328 -0.450 0.000 1.111 94 H CA -0.553 55.294 56.048 -0.334 0.000 1.245 94 H CB 1.848 31.430 29.762 -0.300 0.000 1.456 94 H HN 0.692 nan 8.280 nan 0.000 0.488 95 I N 4.701 124.728 120.570 -0.906 0.000 2.381 95 I HA -0.275 3.895 4.170 -0.000 0.000 0.255 95 I C 2.096 177.850 176.117 -0.604 0.000 1.140 95 I CA 1.953 62.740 61.300 -0.856 0.000 1.404 95 I CB -0.610 36.624 38.000 -1.277 0.000 1.075 95 I HN 0.726 nan 8.210 nan 0.000 0.433 96 A N -0.585 121.906 122.820 -0.549 0.000 1.972 96 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 96 A C 2.154 179.528 177.584 -0.349 0.000 1.169 96 A CA 1.972 53.521 52.037 -0.814 0.000 0.635 96 A CB -0.543 17.998 19.000 -0.765 0.000 0.810 96 A HN 0.513 nan 8.150 nan 0.000 0.446 97 E N -0.896 119.164 120.200 -0.232 0.000 2.102 97 E HA 0.027 4.377 4.350 -0.000 0.000 0.190 97 E C 2.004 178.529 176.600 -0.125 0.000 0.971 97 E CA 0.831 57.142 56.400 -0.149 0.000 0.821 97 E CB -0.217 29.412 29.700 -0.117 0.000 0.777 97 E HN 0.267 nan 8.360 nan 0.000 0.460 98 V N 1.229 121.055 119.914 -0.146 0.000 2.332 98 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 98 V C 2.233 178.302 176.094 -0.040 0.000 1.055 98 V CA 1.956 64.208 62.300 -0.080 0.000 1.038 98 V CB -0.883 30.888 31.823 -0.087 0.000 0.651 98 V HN 0.333 nan 8.190 nan 0.000 0.450 99 A N 0.075 122.842 122.820 -0.088 0.000 1.873 99 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 99 A C 2.377 179.986 177.584 0.042 0.000 1.186 99 A CA 1.673 53.730 52.037 0.034 0.000 0.616 99 A CB -0.496 18.530 19.000 0.042 0.000 0.823 99 A HN 0.500 nan 8.150 nan 0.000 0.442 100 R N -0.677 119.823 120.500 0.000 0.000 2.152 100 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 100 R C 1.939 178.199 176.300 -0.067 0.000 1.117 100 R CA 1.304 57.401 56.100 -0.006 0.000 0.981 100 R CB -0.451 29.841 30.300 -0.013 0.000 0.870 100 R HN 0.420 nan 8.270 nan 0.000 0.451 101 V N 1.275 121.124 119.914 -0.108 0.000 2.302 101 V HA -0.162 3.958 4.120 -0.000 0.000 0.243 101 V C 2.300 178.200 176.094 -0.325 0.000 1.036 101 V CA 1.344 63.501 62.300 -0.239 0.000 1.020 101 V CB -0.336 31.368 31.823 -0.199 0.000 0.657 101 V HN 0.256 nan 8.190 nan 0.000 0.453 102 L N 0.662 121.812 121.223 -0.121 0.000 2.129 102 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 102 L C 2.491 179.355 176.870 -0.011 0.000 1.087 102 L CA 1.695 56.525 54.840 -0.015 0.000 0.757 102 L CB -1.059 41.069 42.059 0.115 0.000 0.896 102 L HN 0.522 nan 8.230 nan 0.000 0.434 103 G N -0.744 108.051 108.800 -0.010 0.000 2.535 103 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 103 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 103 G C 1.672 176.567 174.900 -0.010 0.000 1.122 103 G CA 0.196 45.310 45.100 0.023 0.000 0.769 103 G HN 0.197 nan 8.290 nan 0.000 0.549 104 R N -0.998 119.433 120.500 -0.115 0.000 2.237 104 R HA 0.213 4.552 4.340 -0.000 0.000 0.195 104 R C 1.580 177.921 176.300 0.069 0.000 0.956 104 R CA 0.225 56.273 56.100 -0.087 0.000 1.029 104 R CB -0.273 29.905 30.300 -0.203 0.000 0.972 104 R HN 0.616 nan 8.270 nan 0.000 0.493 105 Y N 0.127 120.463 120.300 0.060 0.000 2.464 105 Y HA 0.117 4.667 4.550 -0.000 0.000 0.288 105 Y C 1.407 177.346 175.900 0.065 0.000 1.133 105 Y CA -0.305 57.831 58.100 0.060 0.000 1.223 105 Y CB 0.506 39.004 38.460 0.062 0.000 1.187 105 Y HN -0.245 nan 8.280 nan 0.000 0.539 106 V N -2.242 117.806 119.914 0.223 0.000 3.193 106 V HA 0.322 4.442 4.120 -0.000 0.000 0.320 106 V C -0.060 176.104 176.094 0.117 0.000 1.112 106 V CA -0.731 61.662 62.300 0.156 0.000 1.026 106 V CB 1.757 33.660 31.823 0.133 0.000 1.128 106 V HN 0.100 nan 8.190 nan 0.000 0.452 107 D N 0.210 120.671 120.400 0.101 0.000 2.392 107 D HA 0.341 4.981 4.640 -0.000 0.000 0.206 107 D C 0.133 176.486 176.300 0.089 0.000 1.046 107 D CA 0.760 54.814 54.000 0.090 0.000 0.865 107 D CB 1.061 41.911 40.800 0.083 0.000 0.969 107 D HN 0.416 nan 8.370 nan 0.000 0.509 108 L N 0.524 121.796 121.223 0.080 0.000 2.465 108 L HA 0.501 4.841 4.340 -0.000 0.000 0.257 108 L C -1.135 175.755 176.870 0.034 0.000 0.988 108 L CA -0.727 54.155 54.840 0.070 0.000 0.827 108 L CB 3.109 45.203 42.059 0.060 0.000 1.397 108 L HN -0.296 nan 8.230 nan 0.000 0.410 109 I N 0.748 121.327 120.570 0.015 0.000 2.534 109 I HA 0.537 4.706 4.170 -0.000 0.000 0.288 109 I C -0.101 175.905 176.117 -0.185 0.000 1.077 109 I CA -0.424 60.835 61.300 -0.068 0.000 1.051 109 I CB 2.214 40.218 38.000 0.007 0.000 1.234 109 I HN 0.639 nan 8.210 nan 0.000 0.425 110 G N 4.571 113.169 108.800 -0.338 0.000 2.416 110 G HA2 0.651 4.611 3.960 -0.000 0.000 0.329 110 G HA3 0.651 4.611 3.960 -0.000 0.000 0.329 110 G C -1.601 172.959 174.900 -0.566 0.000 1.173 110 G CA -0.569 44.251 45.100 -0.467 0.000 0.929 110 G HN 0.381 nan 8.290 nan 0.000 0.475 111 V N 1.875 121.481 119.914 -0.514 0.000 2.841 111 V HA 0.903 5.023 4.120 -0.000 0.000 0.310 111 V C -1.039 174.864 176.094 -0.319 0.000 1.090 111 V CA -1.214 60.780 62.300 -0.510 0.000 0.930 111 V CB 2.205 33.618 31.823 -0.683 0.000 1.014 111 V HN 0.935 nan 8.190 nan 0.000 0.425 112 R N 4.825 125.184 120.500 -0.235 0.000 2.483 112 R HA 0.859 5.199 4.340 -0.000 0.000 0.303 112 R C -1.199 175.159 176.300 0.097 0.000 0.987 112 R CA 0.382 56.426 56.100 -0.093 0.000 0.881 112 R CB 1.766 31.977 30.300 -0.147 0.000 1.177 112 R HN 1.195 nan 8.270 nan 0.000 0.451 113 A N 5.366 128.231 122.820 0.074 0.000 2.611 113 A HA 0.457 4.777 4.320 -0.000 0.000 0.282 113 A C -1.387 176.294 177.584 0.161 0.000 1.114 113 A CA -0.667 51.398 52.037 0.047 0.000 0.800 113 A CB 0.263 19.154 19.000 -0.182 0.000 1.325 113 A HN 0.499 nan 8.150 nan 0.000 0.411 114 F N 2.569 122.556 119.950 0.061 0.000 2.490 114 F HA 0.367 4.893 4.527 -0.000 0.000 0.336 114 F C -1.234 174.555 175.800 -0.019 0.000 1.178 114 F CA -1.903 56.126 58.000 0.047 0.000 1.301 114 F CB -0.255 38.837 39.000 0.155 0.000 1.175 114 F HN 0.384 nan 8.300 nan 0.000 0.593 115 P HA 0.058 nan 4.420 nan 0.000 0.271 115 P C -0.294 176.990 177.300 -0.027 0.000 1.244 115 P CA -0.185 62.879 63.100 -0.059 0.000 0.793 115 P CB 0.833 32.474 31.700 -0.098 0.000 0.984 116 K N -0.459 119.991 120.400 0.084 0.000 2.426 116 K HA 0.128 4.448 4.320 -0.000 0.000 0.193 116 K C 0.123 177.015 176.600 0.486 0.000 1.028 116 K CA 0.191 56.636 56.287 0.264 0.000 1.047 116 K CB -0.492 32.122 32.500 0.190 0.000 0.821 116 K HN 0.281 nan 8.250 nan 0.000 0.513 117 F N -1.470 118.766 119.950 0.477 0.000 2.973 117 F HA -0.315 4.212 4.527 -0.000 0.000 0.299 117 F C 1.158 177.296 175.800 0.563 0.000 0.737 117 F CA 0.309 58.633 58.000 0.540 0.000 1.151 117 F CB -2.096 37.011 39.000 0.178 0.000 1.440 117 F HN -0.148 nan 8.300 nan 0.000 0.367 118 V N -1.444 118.811 119.914 0.568 0.000 2.599 118 V HA 0.028 4.148 4.120 -0.000 0.000 0.245 118 V C 0.524 176.843 176.094 0.375 0.000 1.046 118 V CA 1.899 64.442 62.300 0.405 0.000 1.065 118 V CB 0.196 32.176 31.823 0.261 0.000 0.703 118 V HN 0.359 nan 8.190 nan 0.000 0.464 119 D N -1.981 118.652 120.400 0.388 0.000 2.365 119 D HA 0.080 4.719 4.640 -0.000 0.000 0.235 119 D C 0.266 176.667 176.300 0.169 0.000 1.368 119 D CA -0.591 53.567 54.000 0.262 0.000 1.001 119 D CB 0.305 41.175 40.800 0.117 0.000 1.364 119 D HN 0.197 nan 8.370 nan 0.000 0.577 120 W N 3.387 124.592 121.300 -0.158 0.000 2.321 120 W HA -0.273 4.387 4.660 -0.000 0.000 0.306 120 W C 1.664 177.997 176.519 -0.310 0.000 1.217 120 W CA 1.666 58.660 57.345 -0.586 0.000 1.257 120 W CB -0.078 28.846 29.460 -0.893 0.000 1.145 120 W HN 0.467 nan 8.180 nan 0.000 0.509 121 S N 0.706 116.262 115.700 -0.241 0.000 2.372 121 S HA -0.261 4.209 4.470 -0.000 0.000 0.227 121 S C 1.834 176.229 174.600 -0.342 0.000 1.044 121 S CA 2.048 60.073 58.200 -0.293 0.000 1.050 121 S CB -0.392 62.730 63.200 -0.131 0.000 0.901 121 S HN 0.320 nan 8.310 nan 0.000 0.447 122 K N 0.066 120.324 120.400 -0.237 0.000 2.116 122 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 122 K C 1.658 178.079 176.600 -0.300 0.000 1.052 122 K CA 1.230 57.392 56.287 -0.208 0.000 0.952 122 K CB -0.246 32.196 32.500 -0.097 0.000 0.729 122 K HN 0.431 nan 8.250 nan 0.000 0.446 123 D N 0.986 121.155 120.400 -0.384 0.000 2.269 123 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 123 D C 1.765 177.600 176.300 -0.775 0.000 0.963 123 D CA 0.794 54.524 54.000 -0.451 0.000 0.864 123 D CB 0.005 40.639 40.800 -0.277 0.000 0.936 123 D HN 0.334 nan 8.370 nan 0.000 0.505 124 R N 0.860 120.654 120.500 -1.176 0.000 2.307 124 R HA 0.022 4.361 4.340 -0.000 0.000 0.199 124 R C 1.341 177.310 176.300 -0.551 0.000 1.000 124 R CA 0.616 56.034 56.100 -1.137 0.000 1.023 124 R CB -0.044 29.434 30.300 -1.370 0.000 0.908 124 R HN -0.102 nan 8.270 nan 0.000 0.473 125 E N 1.685 121.632 120.200 -0.422 0.000 2.481 125 E HA -0.083 4.266 4.350 -0.000 0.000 0.195 125 E C -0.389 176.097 176.600 -0.190 0.000 1.047 125 E CA 0.305 56.550 56.400 -0.258 0.000 0.867 125 E CB -0.211 29.366 29.700 -0.206 0.000 0.858 125 E HN 0.303 nan 8.360 nan 0.000 0.513 126 D N 0.308 120.579 120.400 -0.215 0.000 2.697 126 D HA -0.261 4.378 4.640 -0.000 0.000 0.235 126 D C 0.847 177.068 176.300 -0.132 0.000 1.167 126 D CA 1.017 54.928 54.000 -0.149 0.000 0.656 126 D CB -0.920 39.834 40.800 -0.077 0.000 1.025 126 D HN 0.470 nan 8.370 nan 0.000 0.419 127 Q N -0.613 119.081 119.800 -0.176 0.000 2.061 127 Q HA -0.206 4.133 4.340 -0.000 0.000 0.204 127 Q C 1.903 177.787 176.000 -0.193 0.000 0.984 127 Q CA 2.053 57.762 55.803 -0.156 0.000 0.846 127 Q CB -0.004 28.627 28.738 -0.178 0.000 0.902 127 Q HN 0.439 nan 8.270 nan 0.000 0.421 128 V N 0.983 120.636 119.914 -0.436 0.000 2.261 128 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 128 V C 2.360 178.528 176.094 0.124 0.000 1.047 128 V CA 1.683 63.664 62.300 -0.531 0.000 1.015 128 V CB -0.669 30.706 31.823 -0.746 0.000 0.642 128 V HN 0.419 nan 8.190 nan 0.000 0.446 129 L N -0.114 121.142 121.223 0.054 0.000 2.046 129 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 129 L C 2.390 179.333 176.870 0.121 0.000 1.077 129 L CA 1.951 56.863 54.840 0.121 0.000 0.747 129 L CB -0.664 41.410 42.059 0.025 0.000 0.896 129 L HN 0.222 nan 8.230 nan 0.000 0.432 130 K N -1.279 119.154 120.400 0.056 0.000 2.057 130 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 130 K C 2.124 178.762 176.600 0.062 0.000 1.050 130 K CA 1.401 57.706 56.287 0.030 0.000 0.935 130 K CB -0.175 32.325 32.500 -0.000 0.000 0.715 130 K HN 0.276 nan 8.250 nan 0.000 0.439 131 S N 0.944 116.730 115.700 0.143 0.000 2.353 131 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 131 S C 1.744 176.468 174.600 0.207 0.000 1.035 131 S CA 1.370 59.708 58.200 0.230 0.000 1.025 131 S CB -0.404 63.044 63.200 0.413 0.000 0.902 131 S HN 0.183 nan 8.310 nan 0.000 0.440 132 F N 1.892 121.970 119.950 0.214 0.000 2.065 132 F HA -0.248 4.278 4.527 -0.000 0.000 0.298 132 F C 2.643 178.457 175.800 0.023 0.000 1.112 132 F CA 1.219 59.306 58.000 0.145 0.000 1.212 132 F CB -0.719 38.344 39.000 0.105 0.000 0.975 132 F HN 0.197 nan 8.300 nan 0.000 0.476 133 A N -0.418 122.451 122.820 0.083 0.000 1.940 133 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 133 A C 2.205 179.733 177.584 -0.093 0.000 1.176 133 A CA 2.076 53.965 52.037 -0.246 0.000 0.631 133 A CB -0.789 18.005 19.000 -0.343 0.000 0.814 133 A HN 0.415 nan 8.150 nan 0.000 0.446 134 K N -1.632 118.715 120.400 -0.089 0.000 2.001 134 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 134 K C 1.715 178.175 176.600 -0.233 0.000 1.048 134 K CA 1.781 57.934 56.287 -0.223 0.000 0.932 134 K CB -0.338 31.881 32.500 -0.467 0.000 0.715 134 K HN 0.500 nan 8.250 nan 0.000 0.437 135 Y N 0.679 120.993 120.300 0.024 0.000 2.519 135 Y HA 0.110 4.660 4.550 -0.000 0.000 0.287 135 Y C 1.214 177.139 175.900 0.043 0.000 1.128 135 Y CA 0.231 58.340 58.100 0.014 0.000 1.282 135 Y CB 0.131 38.569 38.460 -0.036 0.000 1.027 135 Y HN -0.037 nan 8.280 nan 0.000 0.551 136 S N 2.738 118.566 115.700 0.214 0.000 2.505 136 S HA 0.112 4.582 4.470 -0.000 0.000 0.276 136 S C -1.398 173.315 174.600 0.187 0.000 1.274 136 S CA -1.410 56.914 58.200 0.206 0.000 1.053 136 S CB 0.800 64.154 63.200 0.257 0.000 0.919 136 S HN 0.091 nan 8.310 nan 0.000 0.490 137 P HA 0.084 nan 4.420 nan 0.000 0.249 137 P C 0.175 177.546 177.300 0.117 0.000 1.229 137 P CA 0.246 63.413 63.100 0.111 0.000 0.788 137 P CB -0.184 31.562 31.700 0.076 0.000 1.072 138 V N -4.681 115.326 119.914 0.155 0.000 2.960 138 V HA 0.664 4.784 4.120 -0.000 0.000 0.315 138 V C -3.076 173.157 176.094 0.233 0.000 1.087 138 V CA -3.511 58.878 62.300 0.149 0.000 0.982 138 V CB 1.152 33.050 31.823 0.125 0.000 1.039 138 V HN -0.330 nan 8.190 nan 0.000 0.437 139 P HA 0.180 nan 4.420 nan 0.000 0.262 139 P C -0.567 176.963 177.300 0.383 0.000 1.182 139 P CA 0.335 63.612 63.100 0.295 0.000 0.761 139 P CB 0.573 32.373 31.700 0.168 0.000 0.795 140 V N 5.892 126.166 119.914 0.600 0.000 2.532 140 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 140 V C 0.426 176.651 176.094 0.218 0.000 1.041 140 V CA -0.417 62.011 62.300 0.212 0.000 0.926 140 V CB 1.379 33.193 31.823 -0.016 0.000 0.992 140 V HN 0.367 nan 8.190 nan 0.000 0.457 141 I N 3.703 124.336 120.570 0.106 0.000 2.418 141 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 141 I C -0.148 176.019 176.117 0.084 0.000 1.008 141 I CA -0.662 60.749 61.300 0.186 0.000 1.104 141 I CB 1.774 39.866 38.000 0.154 0.000 1.264 141 I HN 0.516 nan 8.210 nan 0.000 0.438 142 N N 7.315 126.116 118.700 0.168 0.000 2.416 142 N HA 0.163 4.903 4.740 -0.000 0.000 0.265 142 N C 0.178 175.767 175.510 0.132 0.000 1.195 142 N CA 0.354 53.452 53.050 0.081 0.000 0.943 142 N CB 0.773 39.290 38.487 0.049 0.000 1.115 142 N HN 0.615 nan 8.380 nan 0.000 0.481 143 M N 1.814 121.415 119.600 0.002 0.000 2.453 143 M HA 0.165 4.645 4.480 -0.000 0.000 0.239 143 M C -0.316 175.948 176.300 -0.060 0.000 1.151 143 M CA 0.115 55.438 55.300 0.039 0.000 0.989 143 M CB -0.281 32.221 32.600 -0.165 0.000 1.548 143 M HN 0.605 nan 8.290 nan 0.000 0.479 144 E N 0.347 120.492 120.200 -0.092 0.000 7.478 144 E HA -0.117 4.233 4.350 -0.000 0.000 0.276 144 E C -0.770 175.869 176.600 0.064 0.000 0.815 144 E CA 0.342 56.647 56.400 -0.158 0.000 1.620 144 E CB -0.162 29.274 29.700 -0.440 0.000 0.902 144 E HN 0.440 nan 8.360 nan 0.000 0.262 145 T N 1.105 115.691 114.554 0.054 0.000 2.812 145 T HA 0.359 4.709 4.350 -0.000 0.000 0.137 145 T C 1.622 176.355 174.700 0.055 0.000 0.815 145 T CA 0.201 62.355 62.100 0.090 0.000 0.763 145 T CB -0.375 68.505 68.868 0.021 0.000 2.198 145 T HN 0.630 nan 8.240 nan 0.000 0.333 146 I N 1.278 121.867 120.570 0.031 0.000 3.883 146 I HA 0.412 4.582 4.170 -0.000 0.000 0.326 146 I C 0.146 176.234 176.117 -0.048 0.000 1.283 146 I CA -0.197 61.136 61.300 0.056 0.000 1.161 146 I CB -0.163 37.902 38.000 0.109 0.000 1.012 146 I HN 0.602 nan 8.210 nan 0.000 0.421 147 T N -2.253 112.278 114.554 -0.037 0.000 2.894 147 T HA 0.357 4.707 4.350 -0.000 0.000 0.309 147 T C -0.915 173.815 174.700 0.050 0.000 1.208 147 T CA -0.509 61.557 62.100 -0.056 0.000 1.016 147 T CB 2.073 70.930 68.868 -0.018 0.000 1.192 147 T HN 0.170 nan 8.240 nan 0.000 0.491 148 H N 2.847 121.910 119.070 -0.011 0.000 2.340 148 H HA 0.378 4.934 4.556 -0.000 0.000 0.233 148 H C -2.004 173.366 175.328 0.069 0.000 1.435 148 H CA -2.468 53.612 56.048 0.053 0.000 1.389 148 H CB 1.039 30.830 29.762 0.049 0.000 1.491 148 H HN 0.403 nan 8.280 nan 0.000 0.518 149 P HA -0.204 nan 4.420 nan 0.000 0.215 149 P C 1.523 179.024 177.300 0.335 0.000 1.157 149 P CA 1.060 64.233 63.100 0.121 0.000 0.874 149 P CB 0.269 31.789 31.700 -0.301 0.000 0.790 150 C N -0.545 119.064 119.300 0.515 0.000 2.413 150 C HA -0.149 4.311 4.460 -0.000 0.000 0.276 150 C C 3.058 178.098 174.990 0.083 0.000 1.236 150 C CA 1.562 60.786 59.018 0.344 0.000 1.735 150 C CB -1.930 26.026 27.740 0.361 0.000 2.031 150 C HN 0.267 nan 8.230 nan 0.000 0.474 151 Q N 1.018 120.739 119.800 -0.131 0.000 2.135 151 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 151 Q C 1.886 177.832 176.000 -0.088 0.000 0.981 151 Q CA 1.837 57.450 55.803 -0.317 0.000 0.856 151 Q CB -0.319 27.911 28.738 -0.847 0.000 0.902 151 Q HN 0.671 nan 8.270 nan 0.000 0.425 152 E N -0.277 119.915 120.200 -0.013 0.000 2.049 152 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 152 E C 1.979 178.609 176.600 0.050 0.000 1.007 152 E CA 1.621 58.042 56.400 0.036 0.000 0.809 152 E CB -0.285 29.445 29.700 0.049 0.000 0.749 152 E HN 0.401 nan 8.360 nan 0.000 0.450 153 L N 0.453 121.705 121.223 0.049 0.000 2.083 153 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 153 L C 2.606 179.481 176.870 0.008 0.000 1.083 153 L CA 0.852 55.704 54.840 0.020 0.000 0.752 153 L CB -0.549 41.513 42.059 0.004 0.000 0.899 153 L HN 0.141 nan 8.230 nan 0.000 0.433 154 A N -0.388 122.437 122.820 0.007 0.000 1.902 154 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 154 A C 2.159 179.768 177.584 0.042 0.000 1.181 154 A CA 1.908 53.950 52.037 0.009 0.000 0.623 154 A CB -0.754 18.237 19.000 -0.016 0.000 0.818 154 A HN 0.483 nan 8.150 nan 0.000 0.443 155 H N 0.157 119.179 119.070 -0.080 0.000 2.321 155 H HA 0.057 4.613 4.556 -0.000 0.000 0.300 155 H C 2.197 177.480 175.328 -0.074 0.000 1.087 155 H CA 1.892 57.866 56.048 -0.123 0.000 1.319 155 H CB -0.446 29.166 29.762 -0.249 0.000 1.379 155 H HN 0.358 nan 8.280 nan 0.000 0.501 156 A N 0.376 123.128 122.820 -0.114 0.000 1.940 156 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 156 A C 2.397 179.932 177.584 -0.081 0.000 1.176 156 A CA 1.697 53.651 52.037 -0.138 0.000 0.631 156 A CB -0.838 18.125 19.000 -0.062 0.000 0.814 156 A HN 0.470 nan 8.150 nan 0.000 0.446 157 L N -0.622 120.577 121.223 -0.040 0.000 2.131 157 L HA 0.143 4.483 4.340 -0.000 0.000 0.206 157 L C 2.602 179.466 176.870 -0.010 0.000 1.087 157 L CA 1.926 56.760 54.840 -0.011 0.000 0.767 157 L CB -0.854 41.212 42.059 0.011 0.000 0.917 157 L HN 0.300 nan 8.230 nan 0.000 0.441 158 A N -0.501 122.306 122.820 -0.023 0.000 1.972 158 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 158 A C 2.222 179.787 177.584 -0.032 0.000 1.169 158 A CA 1.924 53.950 52.037 -0.019 0.000 0.635 158 A CB -0.736 18.257 19.000 -0.011 0.000 0.810 158 A HN 0.511 nan 8.150 nan 0.000 0.446 159 L N -1.250 119.934 121.223 -0.065 0.000 2.049 159 L HA -0.190 4.150 4.340 -0.000 0.000 0.203 159 L C 2.846 179.811 176.870 0.158 0.000 1.074 159 L CA 1.356 56.216 54.840 0.033 0.000 0.749 159 L CB -0.723 41.333 42.059 -0.005 0.000 0.907 159 L HN 0.438 nan 8.230 nan 0.000 0.439 160 Q N 0.019 119.877 119.800 0.096 0.000 2.181 160 Q HA -0.228 4.112 4.340 -0.000 0.000 0.205 160 Q C 2.030 178.077 176.000 0.077 0.000 0.980 160 Q CA 1.464 57.330 55.803 0.105 0.000 0.862 160 Q CB -0.083 28.682 28.738 0.046 0.000 0.905 160 Q HN 0.560 nan 8.270 nan 0.000 0.429 161 E N -0.131 120.094 120.200 0.042 0.000 2.047 161 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 161 E C 1.903 178.503 176.600 0.000 0.000 0.987 161 E CA 1.088 57.499 56.400 0.018 0.000 0.799 161 E CB -0.167 29.541 29.700 0.013 0.000 0.752 161 E HN 0.397 nan 8.360 nan 0.000 0.449 162 H N 0.023 119.007 119.070 -0.143 0.000 2.352 162 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 162 H C 1.208 176.318 175.328 -0.365 0.000 1.097 162 H CA 1.587 57.450 56.048 -0.307 0.000 1.311 162 H CB -0.181 29.274 29.762 -0.512 0.000 1.377 162 H HN 0.076 nan 8.280 nan 0.000 0.504 163 F N -0.499 119.396 119.950 -0.091 0.000 2.732 163 F HA 0.214 4.741 4.527 -0.000 0.000 0.303 163 F C 1.951 177.695 175.800 -0.094 0.000 1.110 163 F CA 0.326 58.242 58.000 -0.141 0.000 1.355 163 F CB 0.287 39.265 39.000 -0.036 0.000 1.081 163 F HN 0.402 nan 8.300 nan 0.000 0.565 164 G N 1.000 109.819 108.800 0.031 0.000 2.180 164 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 164 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 164 G C 0.351 175.275 174.900 0.041 0.000 0.989 164 G CA 0.870 45.982 45.100 0.020 0.000 0.692 164 G HN 0.497 nan 8.290 nan 0.000 0.526 165 T N -1.973 112.625 114.554 0.074 0.000 2.868 165 T HA 0.655 5.005 4.350 -0.000 0.000 0.306 165 T C -2.085 172.645 174.700 0.050 0.000 1.224 165 T CA -0.579 61.551 62.100 0.049 0.000 1.012 165 T CB 2.077 70.969 68.868 0.040 0.000 1.221 165 T HN -0.142 nan 8.240 nan 0.000 0.499 166 P HA 0.139 nan 4.420 nan 0.000 0.221 166 P C -0.089 177.217 177.300 0.011 0.000 1.155 166 P CA 0.306 63.417 63.100 0.018 0.000 0.812 166 P CB 0.145 31.849 31.700 0.008 0.000 0.801 167 D N 0.346 120.748 120.400 0.003 0.000 2.344 167 D HA 0.054 4.694 4.640 -0.000 0.000 0.253 167 D C 0.633 176.915 176.300 -0.031 0.000 1.255 167 D CA 0.189 54.181 54.000 -0.013 0.000 0.894 167 D CB 0.342 41.133 40.800 -0.016 0.000 1.067 167 D HN 0.049 nan 8.370 nan 0.000 0.492 168 L N 3.557 124.753 121.223 -0.045 0.000 2.667 168 L HA 0.220 4.560 4.340 -0.000 0.000 0.232 168 L C 1.312 178.117 176.870 -0.109 0.000 1.138 168 L CA -0.351 54.433 54.840 -0.092 0.000 0.921 168 L CB 0.072 42.097 42.059 -0.058 0.000 1.180 168 L HN 0.082 nan 8.230 nan 0.000 0.487 169 R N 0.434 120.890 120.500 -0.074 0.000 2.756 169 R HA 0.165 4.505 4.340 -0.000 0.000 0.264 169 R C 1.341 177.595 176.300 -0.077 0.000 1.026 169 R CA 0.967 57.031 56.100 -0.061 0.000 1.121 169 R CB 0.082 30.358 30.300 -0.040 0.000 0.999 169 R HN 0.292 nan 8.270 nan 0.000 0.449 170 G N 0.999 109.765 108.800 -0.057 0.000 2.267 170 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 170 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 170 G C -0.176 174.680 174.900 -0.074 0.000 0.998 170 G CA 0.270 45.337 45.100 -0.056 0.000 0.620 170 G HN 0.417 nan 8.290 nan 0.000 0.529 171 K N 1.267 121.599 120.400 -0.114 0.000 2.298 171 K HA 0.511 4.831 4.320 -0.000 0.000 0.280 171 K C 0.322 176.917 176.600 -0.010 0.000 1.032 171 K CA -0.207 55.999 56.287 -0.134 0.000 0.958 171 K CB 0.633 32.961 32.500 -0.287 0.000 0.978 171 K HN 0.021 nan 8.250 nan 0.000 0.472 172 K N 3.209 123.622 120.400 0.021 0.000 2.310 172 K HA 0.080 4.400 4.320 -0.000 0.000 0.290 172 K C -0.809 175.866 176.600 0.125 0.000 1.077 172 K CA -0.209 56.121 56.287 0.072 0.000 0.922 172 K CB 0.152 32.685 32.500 0.056 0.000 1.057 172 K HN 0.530 nan 8.250 nan 0.000 0.479 173 Y N 2.314 122.629 120.300 0.026 0.000 2.353 173 Y HA 0.221 4.771 4.550 -0.000 0.000 0.340 173 Y C -0.453 175.480 175.900 0.055 0.000 0.972 173 Y CA -0.718 57.414 58.100 0.052 0.000 1.157 173 Y CB 1.039 39.529 38.460 0.049 0.000 1.157 173 Y HN 0.201 nan 8.280 nan 0.000 0.495 174 V N 8.511 128.346 119.914 -0.132 0.000 2.313 174 V HA 0.168 4.288 4.120 -0.000 0.000 0.278 174 V C -0.710 175.330 176.094 -0.090 0.000 1.017 174 V CA -0.782 61.474 62.300 -0.074 0.000 0.823 174 V CB 1.039 32.747 31.823 -0.191 0.000 1.010 174 V HN 0.593 nan 8.190 nan 0.000 0.443 175 L N 5.833 127.149 121.223 0.155 0.000 2.282 175 L HA 0.520 4.860 4.340 -0.000 0.000 0.287 175 L C 0.317 177.340 176.870 0.255 0.000 1.075 175 L CA 0.831 55.830 54.840 0.266 0.000 0.839 175 L CB 1.089 43.396 42.059 0.414 0.000 1.219 175 L HN 0.649 nan 8.230 nan 0.000 0.434 176 T N 4.494 119.176 114.554 0.213 0.000 2.829 176 T HA 0.298 4.648 4.350 -0.000 0.000 0.282 176 T C -0.637 174.278 174.700 0.358 0.000 0.990 176 T CA -0.446 61.823 62.100 0.282 0.000 1.028 176 T CB 0.261 69.248 68.868 0.198 0.000 0.951 176 T HN 0.616 nan 8.240 nan 0.000 0.460 177 W N 3.911 125.284 121.300 0.122 0.000 2.161 177 W HA 0.533 5.193 4.660 -0.000 0.000 0.344 177 W C 0.013 176.473 176.519 -0.098 0.000 1.262 177 W CA 0.017 57.194 57.345 -0.281 0.000 1.270 177 W CB 0.753 29.688 29.460 -0.875 0.000 1.126 177 W HN 0.685 nan 8.180 nan 0.000 0.598 178 T N 3.725 117.649 114.554 -1.051 0.000 2.868 178 T HA 0.232 4.582 4.350 -0.000 0.000 0.306 178 T C -1.421 172.306 174.700 -1.621 0.000 1.224 178 T CA -0.669 60.959 62.100 -0.787 0.000 1.012 178 T CB 0.333 69.050 68.868 -0.252 0.000 1.221 178 T HN 0.375 nan 8.240 nan 0.000 0.499 179 Y N 3.268 123.014 120.300 -0.924 0.000 2.457 179 Y HA 0.472 5.022 4.550 -0.000 0.000 0.341 179 Y C 0.122 175.792 175.900 -0.383 0.000 1.240 179 Y CA 0.560 58.276 58.100 -0.639 0.000 1.437 179 Y CB 0.430 38.797 38.460 -0.155 0.000 1.328 179 Y HN 0.735 nan 8.280 nan 0.000 0.588 180 H N 6.879 125.039 119.070 -1.517 0.000 3.163 180 H HA 0.175 4.731 4.556 -0.000 0.000 0.322 180 H C -2.382 172.297 175.328 -1.082 0.000 1.047 180 H CA -1.694 53.748 56.048 -1.011 0.000 1.418 180 H CB 2.245 31.659 29.762 -0.580 0.000 2.016 180 H HN 0.439 nan 8.280 nan 0.000 0.454 181 P HA -0.189 nan 4.420 nan 0.000 0.218 181 P C -0.287 176.993 177.300 -0.033 0.000 1.150 181 P CA 1.388 64.383 63.100 -0.174 0.000 0.841 181 P CB 0.711 32.353 31.700 -0.096 0.000 0.784 182 K N -0.491 120.007 120.400 0.162 0.000 2.385 182 K HA 0.421 4.741 4.320 -0.000 0.000 0.248 182 K C -2.693 173.648 176.600 -0.432 0.000 0.955 182 K CA -2.684 53.502 56.287 -0.168 0.000 0.816 182 K CB 1.986 34.365 32.500 -0.202 0.000 1.250 182 K HN -0.107 nan 8.250 nan 0.000 0.434 183 P HA 0.132 nan 4.420 nan 0.000 0.276 183 P C -0.790 176.119 177.300 -0.652 0.000 1.243 183 P CA 0.063 62.800 63.100 -0.605 0.000 0.768 183 P CB 0.596 31.684 31.700 -1.021 0.000 0.856 184 L N 2.207 123.221 121.223 -0.349 0.000 2.298 184 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 184 L C 1.046 178.029 176.870 0.188 0.000 1.010 184 L CA -1.287 53.439 54.840 -0.189 0.000 0.812 184 L CB 0.595 42.481 42.059 -0.289 0.000 1.331 184 L HN 0.301 nan 8.230 nan 0.000 0.450 185 N N 0.440 119.261 118.700 0.203 0.000 2.407 185 N HA -0.070 4.670 4.740 -0.000 0.000 0.250 185 N C 0.827 176.380 175.510 0.072 0.000 1.236 185 N CA 0.624 53.746 53.050 0.119 0.000 0.879 185 N CB 1.080 39.467 38.487 -0.167 0.000 1.088 185 N HN 0.759 nan 8.380 nan 0.000 0.450 186 T N 0.607 115.156 114.554 -0.009 0.000 3.067 186 T HA 0.142 4.492 4.350 -0.000 0.000 0.257 186 T C 1.722 176.278 174.700 -0.241 0.000 1.105 186 T CA 0.673 62.646 62.100 -0.212 0.000 1.104 186 T CB -0.238 68.384 68.868 -0.411 0.000 0.925 186 T HN 0.474 nan 8.240 nan 0.000 0.498 187 A N 1.764 124.494 122.820 -0.149 0.000 1.900 187 A HA -0.184 4.136 4.320 -0.000 0.000 0.225 187 A C 2.533 180.037 177.584 -0.134 0.000 1.414 187 A CA 2.673 54.623 52.037 -0.146 0.000 0.702 187 A CB -1.554 17.385 19.000 -0.101 0.000 0.845 187 A HN 0.472 nan 8.150 nan 0.000 0.478 188 V N -0.581 119.292 119.914 -0.068 0.000 2.343 188 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 188 V C 3.065 179.121 176.094 -0.063 0.000 1.051 188 V CA 2.233 64.521 62.300 -0.020 0.000 1.036 188 V CB -1.279 30.518 31.823 -0.044 0.000 0.654 188 V HN 0.742 nan 8.190 nan 0.000 0.451 189 A N 0.516 123.244 122.820 -0.153 0.000 1.908 189 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 189 A C 2.056 179.495 177.584 -0.242 0.000 1.181 189 A CA 2.107 54.011 52.037 -0.221 0.000 0.627 189 A CB -0.643 17.969 19.000 -0.646 0.000 0.818 189 A HN 0.642 nan 8.150 nan 0.000 0.445 190 N N 0.307 118.792 118.700 -0.359 0.000 2.058 190 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 190 N C 1.958 177.314 175.510 -0.255 0.000 1.037 190 N CA 1.649 54.420 53.050 -0.465 0.000 0.848 190 N CB -0.765 37.086 38.487 -1.060 0.000 1.021 190 N HN 0.396 nan 8.380 nan 0.000 0.422 191 S N 0.966 116.557 115.700 -0.182 0.000 2.383 191 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 191 S C 2.062 176.662 174.600 0.001 0.000 1.030 191 S CA 1.136 59.312 58.200 -0.039 0.000 1.002 191 S CB -0.278 62.932 63.200 0.017 0.000 0.829 191 S HN 0.516 nan 8.310 nan 0.000 0.467 192 A N 1.282 124.112 122.820 0.017 0.000 1.855 192 A HA -0.039 4.280 4.320 -0.000 0.000 0.215 192 A C 2.103 179.690 177.584 0.005 0.000 1.191 192 A CA 1.425 53.496 52.037 0.056 0.000 0.613 192 A CB -0.885 18.262 19.000 0.245 0.000 0.829 192 A HN 0.421 nan 8.150 nan 0.000 0.442 193 L N -0.003 121.236 121.223 0.026 0.000 2.043 193 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 193 L C 2.521 179.408 176.870 0.027 0.000 1.075 193 L CA 2.823 57.679 54.840 0.027 0.000 0.752 193 L CB -0.948 41.133 42.059 0.036 0.000 0.891 193 L HN 0.426 nan 8.230 nan 0.000 0.432 194 T N -0.597 113.998 114.554 0.069 0.000 2.708 194 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 194 T C 1.834 176.560 174.700 0.043 0.000 1.037 194 T CA 1.844 64.027 62.100 0.138 0.000 1.146 194 T CB -0.318 68.700 68.868 0.251 0.000 0.865 194 T HN 0.288 nan 8.240 nan 0.000 0.435 195 I N 1.220 121.786 120.570 -0.007 0.000 2.406 195 I HA 0.097 4.267 4.170 -0.000 0.000 0.249 195 I C 2.465 178.495 176.117 -0.145 0.000 1.122 195 I CA 0.628 61.898 61.300 -0.050 0.000 1.431 195 I CB -0.600 37.385 38.000 -0.026 0.000 1.087 195 I HN 0.169 nan 8.210 nan 0.000 0.424 196 A N -0.388 122.266 122.820 -0.275 0.000 1.902 196 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 196 A C 2.376 179.797 177.584 -0.271 0.000 1.181 196 A CA 2.471 54.190 52.037 -0.530 0.000 0.623 196 A CB -1.482 16.876 19.000 -1.070 0.000 0.818 196 A HN 0.535 nan 8.150 nan 0.000 0.443 197 T N -2.449 112.020 114.554 -0.141 0.000 2.857 197 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 197 T C 1.925 176.602 174.700 -0.039 0.000 1.048 197 T CA 1.314 63.381 62.100 -0.055 0.000 1.139 197 T CB -0.213 68.660 68.868 0.007 0.000 0.874 197 T HN 0.334 nan 8.240 nan 0.000 0.455 198 R N 0.600 121.077 120.500 -0.038 0.000 2.148 198 R HA 0.224 4.564 4.340 -0.000 0.000 0.227 198 R C 2.047 178.325 176.300 -0.037 0.000 1.103 198 R CA 0.907 56.992 56.100 -0.025 0.000 0.983 198 R CB -0.689 29.602 30.300 -0.016 0.000 0.874 198 R HN 0.274 nan 8.270 nan 0.000 0.451 199 M N -0.405 119.156 119.600 -0.065 0.000 2.618 199 M HA 0.250 4.730 4.480 -0.000 0.000 0.240 199 M C 0.490 176.757 176.300 -0.056 0.000 1.123 199 M CA 0.910 56.172 55.300 -0.063 0.000 1.060 199 M CB -0.449 32.096 32.600 -0.091 0.000 1.535 199 M HN 0.388 nan 8.290 nan 0.000 0.507 200 G N 1.946 110.715 108.800 -0.052 0.000 2.289 200 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.280 200 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.280 200 G C -0.050 174.825 174.900 -0.041 0.000 1.089 200 G CA 0.112 45.190 45.100 -0.037 0.000 0.939 200 G HN 0.410 nan 8.290 nan 0.000 0.499 201 M N -0.574 118.996 119.600 -0.050 0.000 2.849 201 M HA 0.404 4.884 4.480 -0.000 0.000 0.299 201 M C -0.272 176.034 176.300 0.011 0.000 1.223 201 M CA -0.820 54.466 55.300 -0.024 0.000 0.856 201 M CB 0.973 33.561 32.600 -0.020 0.000 1.680 201 M HN -0.036 nan 8.290 nan 0.000 0.506 202 D N 1.946 122.375 120.400 0.048 0.000 2.639 202 D HA 0.227 4.867 4.640 -0.000 0.000 0.233 202 D C -0.606 175.758 176.300 0.107 0.000 1.161 202 D CA 0.001 54.037 54.000 0.061 0.000 1.003 202 D CB -0.036 40.794 40.800 0.050 0.000 1.034 202 D HN 0.157 nan 8.370 nan 0.000 0.514 203 V N 1.398 121.375 119.914 0.105 0.000 2.617 203 V HA 0.034 4.154 4.120 -0.000 0.000 0.304 203 V C 0.953 177.131 176.094 0.139 0.000 1.040 203 V CA 0.479 62.874 62.300 0.159 0.000 1.149 203 V CB 0.731 32.609 31.823 0.090 0.000 0.914 203 V HN 0.295 nan 8.190 nan 0.000 0.487 204 T N 6.195 120.849 114.554 0.167 0.000 2.930 204 T HA 0.341 4.691 4.350 -0.000 0.000 0.313 204 T C -0.515 174.269 174.700 0.139 0.000 1.019 204 T CA -0.354 61.818 62.100 0.119 0.000 1.004 204 T CB 1.057 69.978 68.868 0.088 0.000 0.987 204 T HN 0.471 nan 8.240 nan 0.000 0.456 205 L N 5.370 126.671 121.223 0.129 0.000 2.385 205 L HA 0.454 4.794 4.340 -0.000 0.000 0.285 205 L C -0.442 176.514 176.870 0.144 0.000 1.125 205 L CA -0.185 54.753 54.840 0.163 0.000 0.890 205 L CB -0.252 41.894 42.059 0.144 0.000 1.251 205 L HN 0.615 nan 8.230 nan 0.000 0.445 206 L N 6.400 127.740 121.223 0.194 0.000 2.276 206 L HA 0.537 4.877 4.340 -0.000 0.000 0.286 206 L C -0.556 176.493 176.870 0.298 0.000 1.061 206 L CA -0.387 54.582 54.840 0.214 0.000 0.807 206 L CB 0.551 42.745 42.059 0.224 0.000 1.177 206 L HN 0.964 nan 8.230 nan 0.000 0.429 207 C N 2.846 122.253 119.300 0.178 0.000 3.311 207 C HA 0.540 5.000 4.460 -0.000 0.000 0.325 207 C C -1.912 172.917 174.990 -0.269 0.000 1.352 207 C CA -1.291 57.668 59.018 -0.097 0.000 1.308 207 C CB 1.405 29.149 27.740 0.008 0.000 1.619 207 C HN 0.564 nan 8.230 nan 0.000 0.469 208 P HA -0.024 nan 4.420 nan 0.000 0.205 208 P C 0.617 177.755 177.300 -0.271 0.000 1.181 208 P CA 2.783 65.255 63.100 -1.046 0.000 0.933 208 P CB -0.301 29.929 31.700 -2.450 0.000 0.775 209 T N -6.246 108.158 114.554 -0.251 0.000 2.942 209 T HA 0.442 4.792 4.350 -0.000 0.000 0.289 209 T C -2.299 172.446 174.700 0.074 0.000 1.044 209 T CA -2.299 59.718 62.100 -0.139 0.000 1.023 209 T CB 1.561 70.376 68.868 -0.087 0.000 1.123 209 T HN -0.213 nan 8.240 nan 0.000 0.512 210 P HA -0.074 nan 4.420 nan 0.000 0.221 210 P C 0.685 178.049 177.300 0.105 0.000 1.141 210 P CA 0.937 64.129 63.100 0.153 0.000 0.794 210 P CB -0.020 31.707 31.700 0.046 0.000 0.764 211 D N -2.213 118.206 120.400 0.033 0.000 2.178 211 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 211 D C 1.247 177.454 176.300 -0.156 0.000 0.980 211 D CA 1.166 55.139 54.000 -0.044 0.000 0.842 211 D CB -0.651 40.116 40.800 -0.056 0.000 0.948 211 D HN 0.320 nan 8.370 nan 0.000 0.472 212 Y N 0.206 120.515 120.300 0.015 0.000 2.490 212 Y HA 0.195 4.745 4.550 -0.000 0.000 0.281 212 Y C 0.850 176.958 175.900 0.345 0.000 1.174 212 Y CA -0.315 57.840 58.100 0.092 0.000 1.295 212 Y CB 0.007 38.229 38.460 -0.397 0.000 1.062 212 Y HN -0.126 nan 8.280 nan 0.000 0.522 213 I N 1.477 122.220 120.570 0.289 0.000 2.648 213 I HA -0.066 4.104 4.170 -0.000 0.000 0.284 213 I C 0.068 176.260 176.117 0.126 0.000 1.153 213 I CA -0.026 61.407 61.300 0.221 0.000 1.426 213 I CB 0.539 38.629 38.000 0.150 0.000 1.381 213 I HN -0.026 nan 8.210 nan 0.000 0.571 214 L N 4.850 126.095 121.223 0.036 0.000 2.467 214 L HA 0.060 4.400 4.340 -0.000 0.000 0.270 214 L C 0.955 177.817 176.870 -0.013 0.000 1.205 214 L CA -0.159 54.635 54.840 -0.078 0.000 0.828 214 L CB -0.030 41.942 42.059 -0.146 0.000 1.101 214 L HN 0.637 nan 8.230 nan 0.000 0.479 215 D N 1.700 122.100 120.400 -0.001 0.000 2.505 215 D HA -0.150 4.490 4.640 -0.000 0.000 0.229 215 D C 0.931 177.184 176.300 -0.078 0.000 1.215 215 D CA 0.548 54.554 54.000 0.011 0.000 0.880 215 D CB 0.751 41.627 40.800 0.125 0.000 1.228 215 D HN 0.605 nan 8.370 nan 0.000 0.497 216 E N 1.849 121.985 120.200 -0.107 0.000 2.051 216 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 216 E C 2.091 178.546 176.600 -0.242 0.000 0.991 216 E CA 0.689 57.014 56.400 -0.125 0.000 0.799 216 E CB 0.045 29.689 29.700 -0.093 0.000 0.748 216 E HN 0.473 nan 8.360 nan 0.000 0.449 217 R N 0.507 120.742 120.500 -0.442 0.000 2.133 217 R HA -0.244 4.096 4.340 -0.000 0.000 0.245 217 R C 2.079 177.835 176.300 -0.906 0.000 1.137 217 R CA 2.050 57.709 56.100 -0.736 0.000 0.947 217 R CB -0.461 29.157 30.300 -1.137 0.000 0.865 217 R HN 0.294 nan 8.270 nan 0.000 0.437 218 Y N -0.489 119.494 120.300 -0.529 0.000 2.263 218 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 218 Y C 2.510 178.326 175.900 -0.139 0.000 1.130 218 Y CA 0.333 58.178 58.100 -0.425 0.000 1.179 218 Y CB -0.030 38.231 38.460 -0.331 0.000 0.998 218 Y HN 0.065 nan 8.280 nan 0.000 0.532 219 M N -0.226 119.372 119.600 -0.004 0.000 2.374 219 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 219 M C 0.812 177.144 176.300 0.054 0.000 1.067 219 M CA 1.248 56.570 55.300 0.037 0.000 1.103 219 M CB -0.644 31.968 32.600 0.019 0.000 1.402 219 M HN 0.284 nan 8.290 nan 0.000 0.444 220 D N -1.106 119.310 120.400 0.027 0.000 2.216 220 D HA -0.088 4.551 4.640 -0.000 0.000 0.208 220 D C 1.893 178.329 176.300 0.228 0.000 0.960 220 D CA 0.630 54.683 54.000 0.089 0.000 0.861 220 D CB -0.123 40.708 40.800 0.051 0.000 0.985 220 D HN 0.301 nan 8.370 nan 0.000 0.493 221 W N 2.164 123.480 121.300 0.026 0.000 2.338 221 W HA -0.014 4.646 4.660 -0.000 0.000 0.304 221 W C 2.533 179.075 176.519 0.039 0.000 1.212 221 W CA 0.776 58.147 57.345 0.042 0.000 1.264 221 W CB -1.217 28.298 29.460 0.092 0.000 1.142 221 W HN -0.047 nan 8.180 nan 0.000 0.512 222 A N 0.353 123.347 122.820 0.289 0.000 1.908 222 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 222 A C 2.229 179.881 177.584 0.113 0.000 1.181 222 A CA 3.009 55.146 52.037 0.166 0.000 0.627 222 A CB -1.219 17.858 19.000 0.128 0.000 0.818 222 A HN 0.161 nan 8.150 nan 0.000 0.445 223 A N -0.843 122.042 122.820 0.109 0.000 1.877 223 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 223 A C 2.115 179.739 177.584 0.066 0.000 1.186 223 A CA 1.773 53.856 52.037 0.076 0.000 0.620 223 A CB -0.639 18.403 19.000 0.070 0.000 0.822 223 A HN 0.639 nan 8.150 nan 0.000 0.443 224 Q N -0.299 119.549 119.800 0.080 0.000 2.170 224 Q HA -0.150 4.190 4.340 -0.000 0.000 0.203 224 Q C 1.748 177.769 176.000 0.035 0.000 0.976 224 Q CA 1.391 57.225 55.803 0.052 0.000 0.858 224 Q CB -0.165 28.603 28.738 0.051 0.000 0.907 224 Q HN 0.640 nan 8.270 nan 0.000 0.433 225 N N -0.274 118.455 118.700 0.047 0.000 2.188 225 N HA -0.106 4.633 4.740 -0.000 0.000 0.184 225 N C 1.794 177.315 175.510 0.019 0.000 1.018 225 N CA 0.946 54.013 53.050 0.027 0.000 0.858 225 N CB -0.263 38.246 38.487 0.037 0.000 0.989 225 N HN 0.054 nan 8.380 nan 0.000 0.426 226 V N 1.753 121.683 119.914 0.028 0.000 2.261 226 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 226 V C 2.402 178.505 176.094 0.016 0.000 1.047 226 V CA 1.778 64.090 62.300 0.020 0.000 1.015 226 V CB -1.043 30.797 31.823 0.028 0.000 0.642 226 V HN 0.286 nan 8.190 nan 0.000 0.446 227 A N -0.824 122.008 122.820 0.020 0.000 2.076 227 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 227 A C 2.140 179.729 177.584 0.009 0.000 1.160 227 A CA 2.109 54.156 52.037 0.016 0.000 0.653 227 A CB -0.352 18.659 19.000 0.018 0.000 0.801 227 A HN 0.697 nan 8.150 nan 0.000 0.455 228 E N -1.090 119.114 120.200 0.007 0.000 2.110 228 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 228 E C 1.884 178.484 176.600 -0.001 0.000 0.950 228 E CA 0.792 57.193 56.400 0.001 0.000 0.840 228 E CB 0.124 29.822 29.700 -0.002 0.000 0.809 228 E HN 0.496 nan 8.360 nan 0.000 0.465 229 S N -0.177 115.522 115.700 -0.002 0.000 2.562 229 S HA 0.092 4.562 4.470 -0.000 0.000 0.221 229 S C 1.149 175.745 174.600 -0.007 0.000 0.975 229 S CA 0.565 58.761 58.200 -0.007 0.000 0.918 229 S CB 0.480 63.672 63.200 -0.013 0.000 0.772 229 S HN 0.493 nan 8.310 nan 0.000 0.531 230 G N 1.366 110.165 108.800 -0.002 0.000 2.272 230 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.280 230 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.280 230 G C 0.292 175.191 174.900 -0.001 0.000 1.067 230 G CA 0.073 45.173 45.100 -0.000 0.000 0.902 230 G HN 0.761 nan 8.290 nan 0.000 0.500 231 G N -0.906 107.895 108.800 0.001 0.000 3.099 231 G HA2 0.988 4.947 3.960 -0.000 0.000 0.151 231 G HA3 0.988 4.947 3.960 -0.000 0.000 0.151 231 G C 0.077 174.984 174.900 0.013 0.000 1.265 231 G CA 0.547 45.648 45.100 0.002 0.000 0.981 231 G HN 1.902 nan 8.290 nan 0.000 0.601 232 S N -1.599 114.113 115.700 0.020 0.000 2.543 232 S HA 0.563 5.033 4.470 -0.000 0.000 0.274 232 S C -1.646 172.979 174.600 0.042 0.000 1.149 232 S CA -0.647 57.572 58.200 0.031 0.000 0.866 232 S CB 1.702 64.922 63.200 0.032 0.000 1.111 232 S HN 1.122 nan 8.310 nan 0.000 0.457 233 L N 1.439 122.690 121.223 0.047 0.000 2.342 233 L HA 0.859 5.199 4.340 -0.000 0.000 0.271 233 L C -0.654 176.251 176.870 0.058 0.000 1.008 233 L CA -0.049 54.825 54.840 0.057 0.000 0.818 233 L CB 1.742 43.836 42.059 0.059 0.000 1.296 233 L HN 1.053 nan 8.230 nan 0.000 0.427 234 Q N 2.820 122.659 119.800 0.065 0.000 2.438 234 Q HA 0.543 4.883 4.340 -0.000 0.000 0.272 234 Q C -2.237 173.795 176.000 0.053 0.000 0.994 234 Q CA -0.716 55.121 55.803 0.057 0.000 0.887 234 Q CB 2.250 31.023 28.738 0.057 0.000 1.432 234 Q HN 0.550 nan 8.270 nan 0.000 0.392 235 V N 1.939 121.873 119.914 0.032 0.000 2.547 235 V HA 0.741 4.861 4.120 -0.000 0.000 0.299 235 V C -0.444 175.618 176.094 -0.053 0.000 1.040 235 V CA -0.387 61.903 62.300 -0.017 0.000 0.913 235 V CB 1.666 33.468 31.823 -0.036 0.000 0.992 235 V HN 0.712 nan 8.190 nan 0.000 0.449 236 S N 1.520 117.149 115.700 -0.118 0.000 2.548 236 S HA 0.498 4.968 4.470 -0.000 0.000 0.276 236 S C -0.192 174.320 174.600 -0.147 0.000 1.129 236 S CA -0.602 57.560 58.200 -0.064 0.000 0.931 236 S CB 1.169 64.399 63.200 0.049 0.000 1.068 236 S HN 0.813 nan 8.310 nan 0.000 0.480 237 H N 2.133 121.301 119.070 0.163 0.000 2.652 237 H HA 0.248 4.804 4.556 -0.000 0.000 0.274 237 H C -0.514 174.960 175.328 0.245 0.000 1.021 237 H CA -0.020 56.145 56.048 0.194 0.000 1.187 237 H CB 0.477 30.323 29.762 0.140 0.000 1.505 237 H HN 0.621 nan 8.280 nan 0.000 0.530 238 D N 0.548 121.106 120.400 0.263 0.000 2.280 238 D HA 0.175 4.815 4.640 -0.000 0.000 0.236 238 D C 1.206 177.605 176.300 0.166 0.000 1.082 238 D CA -0.380 53.742 54.000 0.203 0.000 0.834 238 D CB 0.935 41.825 40.800 0.151 0.000 1.100 238 D HN -0.074 nan 8.370 nan 0.000 0.486 239 I N 2.573 123.207 120.570 0.106 0.000 2.034 239 I HA -0.276 3.894 4.170 -0.000 0.000 0.228 239 I C 1.424 177.647 176.117 0.176 0.000 1.041 239 I CA 1.223 62.576 61.300 0.088 0.000 1.321 239 I CB -0.313 37.618 38.000 -0.115 0.000 1.062 239 I HN 0.503 nan 8.210 nan 0.000 0.389 240 D N 1.099 121.549 120.400 0.084 0.000 2.191 240 D HA -0.266 4.374 4.640 -0.000 0.000 0.190 240 D C 2.185 178.557 176.300 0.121 0.000 1.007 240 D CA 2.152 56.203 54.000 0.085 0.000 0.865 240 D CB -0.411 40.406 40.800 0.028 0.000 0.929 240 D HN 0.452 nan 8.370 nan 0.000 0.447 241 S N -0.025 115.739 115.700 0.107 0.000 2.400 241 S HA -0.125 4.345 4.470 -0.000 0.000 0.232 241 S C 1.972 176.638 174.600 0.110 0.000 1.025 241 S CA 1.055 59.313 58.200 0.097 0.000 0.993 241 S CB -0.442 62.812 63.200 0.090 0.000 0.808 241 S HN 0.372 nan 8.310 nan 0.000 0.478 242 A N 1.175 124.077 122.820 0.137 0.000 1.831 242 A HA 0.182 4.501 4.320 -0.000 0.000 0.213 242 A C 1.955 179.605 177.584 0.111 0.000 1.223 242 A CA 1.074 53.175 52.037 0.106 0.000 0.604 242 A CB -1.468 17.587 19.000 0.090 0.000 0.878 242 A HN 0.472 nan 8.150 nan 0.000 0.450 243 Y N 0.543 120.871 120.300 0.046 0.000 2.173 243 Y HA -0.113 4.437 4.550 -0.000 0.000 0.282 243 Y C 1.857 177.782 175.900 0.041 0.000 1.192 243 Y CA 0.468 58.592 58.100 0.041 0.000 1.176 243 Y CB -0.847 37.624 38.460 0.018 0.000 0.969 243 Y HN 0.327 nan 8.280 nan 0.000 0.519 244 A N 1.112 124.049 122.820 0.195 0.000 2.520 244 A HA 0.223 4.543 4.320 -0.000 0.000 0.279 244 A C 1.521 179.166 177.584 0.101 0.000 1.031 244 A CA 0.871 52.981 52.037 0.122 0.000 0.943 244 A CB -1.449 17.607 19.000 0.093 0.000 0.899 244 A HN 1.044 nan 8.150 nan 0.000 0.508 245 G N 1.324 110.183 108.800 0.099 0.000 2.338 245 G HA2 0.153 4.113 3.960 -0.000 0.000 0.296 245 G HA3 0.153 4.113 3.960 -0.000 0.000 0.296 245 G C 0.458 175.410 174.900 0.087 0.000 1.040 245 G CA 0.569 45.721 45.100 0.086 0.000 1.004 245 G HN 2.206 nan 8.290 nan 0.000 0.509 246 A N -0.897 121.982 122.820 0.099 0.000 2.271 246 A HA 0.734 5.054 4.320 -0.000 0.000 0.288 246 A C 1.050 178.704 177.584 0.116 0.000 1.094 246 A CA 0.302 52.389 52.037 0.083 0.000 0.828 246 A CB 0.693 19.718 19.000 0.042 0.000 1.091 246 A HN 0.195 nan 8.150 nan 0.000 0.493 247 D N -0.924 119.552 120.400 0.126 0.000 2.463 247 D HA 0.180 4.819 4.640 -0.000 0.000 0.237 247 D C -0.051 176.431 176.300 0.302 0.000 1.013 247 D CA 1.073 55.217 54.000 0.240 0.000 0.910 247 D CB 0.506 41.395 40.800 0.148 0.000 1.080 247 D HN 0.219 nan 8.370 nan 0.000 0.498 248 V N 1.221 121.222 119.914 0.145 0.000 2.823 248 V HA 0.487 4.607 4.120 -0.000 0.000 0.312 248 V C -0.372 175.619 176.094 -0.171 0.000 1.072 248 V CA -0.796 61.516 62.300 0.021 0.000 0.937 248 V CB 2.989 34.797 31.823 -0.025 0.000 1.013 248 V HN -0.223 nan 8.190 nan 0.000 0.430 249 V N 3.815 123.677 119.914 -0.088 0.000 2.532 249 V HA 0.387 4.506 4.120 -0.000 0.000 0.294 249 V C -1.434 174.723 176.094 0.104 0.000 1.036 249 V CA -0.588 61.694 62.300 -0.031 0.000 0.876 249 V CB 1.653 33.563 31.823 0.146 0.000 1.012 249 V HN 0.829 nan 8.190 nan 0.000 0.432 250 Y N 3.503 123.697 120.300 -0.176 0.000 2.334 250 Y HA 0.741 5.291 4.550 -0.000 0.000 0.336 250 Y C 0.455 176.375 175.900 0.033 0.000 0.960 250 Y CA -0.682 57.339 58.100 -0.131 0.000 1.164 250 Y CB 1.524 39.901 38.460 -0.137 0.000 1.155 250 Y HN 0.765 nan 8.280 nan 0.000 0.478 251 A N 5.003 127.817 122.820 -0.011 0.000 2.295 251 A HA 0.792 5.112 4.320 -0.000 0.000 0.318 251 A C -1.119 176.397 177.584 -0.114 0.000 1.134 251 A CA -0.539 51.566 52.037 0.113 0.000 0.827 251 A CB 1.284 20.517 19.000 0.388 0.000 1.136 251 A HN 0.592 nan 8.150 nan 0.000 0.493 252 K N 0.317 120.706 120.400 -0.018 0.000 2.584 252 K HA 0.348 4.668 4.320 -0.000 0.000 0.260 252 K C -1.117 175.425 176.600 -0.095 0.000 0.949 252 K CA 0.091 56.352 56.287 -0.043 0.000 0.888 252 K CB 1.231 33.712 32.500 -0.033 0.000 1.330 252 K HN 0.797 nan 8.250 nan 0.000 0.432 253 S N 3.761 119.314 115.700 -0.245 0.000 2.578 253 S HA 0.903 5.373 4.470 -0.000 0.000 0.283 253 S C -1.354 173.175 174.600 -0.119 0.000 1.195 253 S CA -0.218 57.592 58.200 -0.650 0.000 1.050 253 S CB 0.214 63.046 63.200 -0.613 0.000 1.012 253 S HN 0.606 nan 8.310 nan 0.000 0.511 254 W N 1.624 122.903 121.300 -0.035 0.000 3.153 254 W HA 0.668 5.327 4.660 -0.000 0.000 0.316 254 W C -0.458 176.281 176.519 0.368 0.000 1.255 254 W CA -0.986 56.436 57.345 0.127 0.000 1.192 254 W CB 0.064 29.617 29.460 0.155 0.000 1.400 254 W HN 0.823 nan 8.180 nan 0.000 0.568 255 G N 0.877 109.946 108.800 0.449 0.000 2.476 255 G HA2 0.556 4.516 3.960 -0.000 0.000 0.269 255 G HA3 0.556 4.516 3.960 -0.000 0.000 0.269 255 G C -0.525 174.754 174.900 0.632 0.000 1.195 255 G CA -0.420 44.939 45.100 0.432 0.000 0.843 255 G HN 1.153 nan 8.290 nan 0.000 0.545 256 A N 1.469 124.446 122.820 0.262 0.000 2.451 256 A HA 0.345 4.665 4.320 -0.000 0.000 0.266 256 A C 1.552 179.303 177.584 0.280 0.000 1.119 256 A CA -0.448 51.525 52.037 -0.107 0.000 0.786 256 A CB 0.089 18.663 19.000 -0.709 0.000 1.061 256 A HN 0.708 nan 8.150 nan 0.000 0.503 257 L N 4.026 125.368 121.223 0.197 0.000 2.013 257 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 257 L C -0.133 176.822 176.870 0.143 0.000 1.073 257 L CA 1.685 56.593 54.840 0.114 0.000 0.753 257 L CB -1.437 40.409 42.059 -0.355 0.000 0.890 257 L HN 0.568 nan 8.230 nan 0.000 0.432 258 P HA -0.219 nan 4.420 nan 0.000 0.217 258 P C 1.211 178.363 177.300 -0.247 0.000 1.148 258 P CA 1.741 64.779 63.100 -0.104 0.000 0.828 258 P CB -0.165 31.419 31.700 -0.194 0.000 0.783 259 F N -2.081 117.706 119.950 -0.271 0.000 2.804 259 F HA 0.213 4.740 4.527 -0.000 0.000 0.303 259 F C 1.089 176.231 175.800 -1.097 0.000 1.154 259 F CA -0.660 57.012 58.000 -0.547 0.000 1.401 259 F CB -1.287 37.410 39.000 -0.506 0.000 1.106 259 F HN -0.268 nan 8.300 nan 0.000 0.568 260 F N 1.115 120.651 119.950 -0.689 0.000 2.602 260 F HA 0.314 4.841 4.527 -0.000 0.000 0.385 260 F C 1.499 177.055 175.800 -0.408 0.000 1.063 260 F CA 0.871 58.547 58.000 -0.540 0.000 1.233 260 F CB 0.175 39.212 39.000 0.061 0.000 1.067 260 F HN 0.272 nan 8.300 nan 0.000 0.564 261 G N 3.111 111.711 108.800 -0.334 0.000 2.179 261 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 261 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 261 G C 0.109 174.894 174.900 -0.193 0.000 0.977 261 G CA 0.356 45.417 45.100 -0.064 0.000 0.641 261 G HN 0.908 nan 8.290 nan 0.000 0.533 262 N N -0.890 117.513 118.700 -0.495 0.000 2.697 262 N HA 0.407 5.147 4.740 -0.000 0.000 0.253 262 N C 0.462 175.824 175.510 -0.247 0.000 1.604 262 N CA -0.609 52.290 53.050 -0.250 0.000 0.772 262 N CB -0.091 38.287 38.487 -0.181 0.000 1.267 262 N HN 0.263 nan 8.380 nan 0.000 0.510 263 W N 0.550 121.917 121.300 0.111 0.000 2.658 263 W HA 0.236 4.896 4.660 -0.000 0.000 0.263 263 W C 1.789 178.348 176.519 0.067 0.000 1.274 263 W CA -0.238 57.151 57.345 0.073 0.000 1.343 263 W CB 0.352 29.801 29.460 -0.019 0.000 1.106 263 W HN 0.306 nan 8.180 nan 0.000 0.615 264 E N 1.179 121.523 120.200 0.240 0.000 2.068 264 E HA -0.240 4.109 4.350 -0.000 0.000 0.207 264 E C -0.341 176.354 176.600 0.158 0.000 1.032 264 E CA 1.922 58.422 56.400 0.167 0.000 0.839 264 E CB -2.112 27.660 29.700 0.121 0.000 0.758 264 E HN 0.210 nan 8.360 nan 0.000 0.457 265 P HA -0.103 nan 4.420 nan 0.000 0.234 265 P C 1.094 178.485 177.300 0.152 0.000 1.167 265 P CA 1.098 64.324 63.100 0.210 0.000 0.763 265 P CB 0.053 31.922 31.700 0.283 0.000 0.835 266 E N 0.792 121.021 120.200 0.048 0.000 2.251 266 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 266 E C 1.629 178.223 176.600 -0.010 0.000 0.964 266 E CA 0.245 56.503 56.400 -0.237 0.000 0.868 266 E CB 0.123 29.619 29.700 -0.341 0.000 0.828 266 E HN 0.166 nan 8.360 nan 0.000 0.481 267 K N 1.462 121.912 120.400 0.084 0.000 2.015 267 K HA -0.162 4.157 4.320 -0.000 0.000 0.216 267 K C -0.644 176.020 176.600 0.107 0.000 1.052 267 K CA 2.071 58.420 56.287 0.103 0.000 0.937 267 K CB -1.214 31.345 32.500 0.099 0.000 0.719 267 K HN 0.254 nan 8.250 nan 0.000 0.446 268 P HA -0.155 nan 4.420 nan 0.000 0.219 268 P C 1.375 178.729 177.300 0.089 0.000 1.146 268 P CA 1.464 64.611 63.100 0.079 0.000 0.808 268 P CB -0.060 31.680 31.700 0.067 0.000 0.779 269 I N 0.668 121.291 120.570 0.088 0.000 2.193 269 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 269 I C 3.036 179.304 176.117 0.251 0.000 1.084 269 I CA 1.322 62.704 61.300 0.136 0.000 1.365 269 I CB -0.589 37.431 38.000 0.033 0.000 1.064 269 I HN -0.078 nan 8.210 nan 0.000 0.410 270 R N 0.940 121.570 120.500 0.217 0.000 2.081 270 R HA -0.174 4.165 4.340 -0.000 0.000 0.235 270 R C 1.557 178.129 176.300 0.453 0.000 1.131 270 R CA 1.892 58.175 56.100 0.306 0.000 0.960 270 R CB -0.962 29.518 30.300 0.299 0.000 0.856 270 R HN 0.168 nan 8.270 nan 0.000 0.436 271 D N 1.410 122.021 120.400 0.352 0.000 2.280 271 D HA -0.187 4.453 4.640 -0.000 0.000 0.206 271 D C 1.315 177.642 176.300 0.046 0.000 0.988 271 D CA 1.662 55.796 54.000 0.223 0.000 0.886 271 D CB -0.094 40.789 40.800 0.138 0.000 0.914 271 D HN 0.683 nan 8.370 nan 0.000 0.473 272 Q N -0.985 118.831 119.800 0.028 0.000 2.212 272 Q HA 0.036 4.376 4.340 -0.000 0.000 0.213 272 Q C -0.259 175.516 176.000 -0.376 0.000 0.874 272 Q CA 0.035 55.729 55.803 -0.181 0.000 0.965 272 Q CB 0.017 28.595 28.738 -0.266 0.000 1.074 272 Q HN 0.340 nan 8.270 nan 0.000 0.473 273 Y N -0.052 120.329 120.300 0.135 0.000 2.768 273 Y HA 0.245 4.794 4.550 -0.000 0.000 0.249 273 Y C 1.139 177.090 175.900 0.084 0.000 1.146 273 Y CA -0.491 57.671 58.100 0.103 0.000 1.171 273 Y CB 0.898 39.263 38.460 -0.159 0.000 1.249 273 Y HN 0.153 nan 8.280 nan 0.000 0.567 274 Q N 0.167 119.992 119.800 0.043 0.000 2.297 274 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 274 Q C 1.669 177.680 176.000 0.018 0.000 0.981 274 Q CA 1.549 57.229 55.803 -0.204 0.000 0.876 274 Q CB -0.218 28.200 28.738 -0.533 0.000 0.921 274 Q HN 0.717 nan 8.270 nan 0.000 0.446 275 H N -1.571 117.566 119.070 0.112 0.000 2.561 275 H HA -0.049 4.507 4.556 -0.000 0.000 0.278 275 H C 1.048 176.431 175.328 0.092 0.000 1.014 275 H CA 0.464 56.545 56.048 0.055 0.000 1.211 275 H CB -0.429 29.335 29.762 0.003 0.000 1.365 275 H HN 0.224 nan 8.280 nan 0.000 0.594 276 F N 1.559 121.372 119.950 -0.227 0.000 2.604 276 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 276 F C 1.523 177.334 175.800 0.018 0.000 1.131 276 F CA -0.238 57.745 58.000 -0.029 0.000 1.457 276 F CB -0.121 38.989 39.000 0.184 0.000 1.095 276 F HN 0.107 nan 8.300 nan 0.000 0.574 277 I N 0.881 121.514 120.570 0.104 0.000 2.993 277 I HA -0.126 4.044 4.170 -0.000 0.000 0.301 277 I C -0.153 175.948 176.117 -0.026 0.000 1.229 277 I CA 0.003 61.318 61.300 0.025 0.000 1.435 277 I CB 0.557 38.549 38.000 -0.013 0.000 1.328 277 I HN -0.374 nan 8.210 nan 0.000 0.584 278 V N 7.641 127.519 119.914 -0.060 0.000 2.408 278 V HA 0.179 4.299 4.120 -0.000 0.000 0.267 278 V C -0.200 175.750 176.094 -0.239 0.000 1.047 278 V CA -0.205 62.008 62.300 -0.146 0.000 0.937 278 V CB 0.667 32.325 31.823 -0.275 0.000 0.999 278 V HN 0.869 nan 8.190 nan 0.000 0.472 279 D N 1.896 122.158 120.400 -0.230 0.000 2.497 279 D HA 0.376 5.016 4.640 -0.000 0.000 0.243 279 D C 0.707 176.889 176.300 -0.197 0.000 1.039 279 D CA -0.828 53.052 54.000 -0.201 0.000 1.052 279 D CB 1.192 41.898 40.800 -0.156 0.000 1.344 279 D HN 0.314 nan 8.370 nan 0.000 0.553 280 E N -0.554 119.558 120.200 -0.148 0.000 2.085 280 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 280 E C 1.861 178.391 176.600 -0.117 0.000 0.994 280 E CA 0.806 57.137 56.400 -0.114 0.000 0.801 280 E CB -0.078 29.573 29.700 -0.082 0.000 0.743 280 E HN 0.416 nan 8.360 nan 0.000 0.453 281 R N 1.614 122.035 120.500 -0.132 0.000 2.094 281 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 281 R C 2.028 178.218 176.300 -0.182 0.000 1.137 281 R CA 2.023 58.042 56.100 -0.135 0.000 0.943 281 R CB -0.017 30.201 30.300 -0.138 0.000 0.850 281 R HN 0.046 nan 8.270 nan 0.000 0.433 282 K N -0.437 119.780 120.400 -0.305 0.000 2.057 282 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 282 K C 2.113 178.567 176.600 -0.244 0.000 1.049 282 K CA 1.402 57.365 56.287 -0.541 0.000 0.931 282 K CB -0.080 31.756 32.500 -1.108 0.000 0.714 282 K HN 0.182 nan 8.250 nan 0.000 0.440 283 M N 0.437 119.966 119.600 -0.119 0.000 2.374 283 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 283 M C 2.226 178.545 176.300 0.031 0.000 1.067 283 M CA 1.000 56.316 55.300 0.026 0.000 1.103 283 M CB -0.925 31.666 32.600 -0.015 0.000 1.402 283 M HN 0.174 nan 8.290 nan 0.000 0.444 284 A N 0.341 123.151 122.820 -0.018 0.000 1.930 284 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 284 A C 2.086 179.684 177.584 0.022 0.000 1.175 284 A CA 0.891 52.926 52.037 -0.002 0.000 0.627 284 A CB -0.785 18.199 19.000 -0.027 0.000 0.815 284 A HN 0.496 nan 8.150 nan 0.000 0.443 285 L N 0.951 122.184 121.223 0.017 0.000 2.633 285 L HA -0.019 4.321 4.340 -0.000 0.000 0.235 285 L C 1.236 178.168 176.870 0.103 0.000 1.163 285 L CA 0.670 55.541 54.840 0.051 0.000 0.859 285 L CB -1.338 40.747 42.059 0.043 0.000 0.973 285 L HN 0.545 nan 8.230 nan 0.000 0.451 286 T N -3.711 110.914 114.554 0.120 0.000 2.934 286 T HA 0.155 4.505 4.350 -0.000 0.000 0.283 286 T C 0.374 175.139 174.700 0.108 0.000 1.005 286 T CA -0.801 61.380 62.100 0.135 0.000 1.041 286 T CB 1.562 70.530 68.868 0.166 0.000 1.042 286 T HN -0.020 nan 8.240 nan 0.000 0.505 287 N N 1.852 120.619 118.700 0.111 0.000 3.103 287 N HA -0.011 4.728 4.740 -0.000 0.000 0.305 287 N C 0.396 175.983 175.510 0.129 0.000 1.232 287 N CA 0.068 53.181 53.050 0.105 0.000 1.190 287 N CB -1.599 36.948 38.487 0.100 0.000 1.461 287 N HN 0.768 nan 8.380 nan 0.000 0.538 288 N N 0.090 118.858 118.700 0.113 0.000 2.708 288 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 288 N C 0.161 175.767 175.510 0.160 0.000 1.017 288 N CA 0.984 54.105 53.050 0.119 0.000 0.742 288 N CB -1.134 37.418 38.487 0.109 0.000 0.943 288 N HN 0.635 nan 8.380 nan 0.000 0.539 289 G N -0.937 107.961 108.800 0.163 0.000 2.699 289 G HA2 0.355 4.315 3.960 -0.000 0.000 0.246 289 G HA3 0.355 4.315 3.960 -0.000 0.000 0.246 289 G C -0.234 174.746 174.900 0.133 0.000 1.219 289 G CA 0.087 45.300 45.100 0.188 0.000 0.866 289 G HN 0.421 nan 8.290 nan 0.000 0.572 290 V N 0.603 120.567 119.914 0.085 0.000 2.483 290 V HA 0.712 4.832 4.120 -0.000 0.000 0.295 290 V C -1.049 175.102 176.094 0.095 0.000 1.035 290 V CA -1.009 61.258 62.300 -0.055 0.000 0.896 290 V CB 1.309 32.855 31.823 -0.462 0.000 0.986 290 V HN 0.585 nan 8.190 nan 0.000 0.447 291 F N 5.836 125.775 119.950 -0.017 0.000 2.480 291 F HA 0.822 5.349 4.527 -0.000 0.000 0.329 291 F C -0.106 175.751 175.800 0.094 0.000 1.091 291 F CA 0.138 58.170 58.000 0.053 0.000 0.972 291 F CB 2.011 41.050 39.000 0.064 0.000 1.150 291 F HN 0.563 nan 8.300 nan 0.000 0.467 292 S N 3.865 119.056 115.700 -0.848 0.000 2.638 292 S HA 0.531 5.001 4.470 -0.000 0.000 0.274 292 S C -2.126 172.088 174.600 -0.643 0.000 1.157 292 S CA -0.447 57.406 58.200 -0.579 0.000 0.826 292 S CB 1.282 64.507 63.200 0.041 0.000 1.139 292 S HN 0.963 nan 8.310 nan 0.000 0.474 293 H N 0.205 119.016 119.070 -0.432 0.000 3.064 293 H HA 0.267 4.823 4.556 -0.000 0.000 0.352 293 H C 1.017 176.209 175.328 -0.226 0.000 1.260 293 H CA 0.071 55.807 56.048 -0.520 0.000 1.160 293 H CB 1.407 30.952 29.762 -0.361 0.000 1.879 293 H HN 0.898 nan 8.280 nan 0.000 0.544 294 C N 2.729 121.664 119.300 -0.607 0.000 2.432 294 C HA 0.305 4.765 4.460 -0.000 0.000 0.280 294 C C 1.014 176.034 174.990 0.049 0.000 1.353 294 C CA 0.073 58.982 59.018 -0.182 0.000 1.766 294 C CB -1.474 26.125 27.740 -0.235 0.000 1.924 294 C HN 0.661 nan 8.230 nan 0.000 0.509 295 L N -1.457 119.963 121.223 0.329 0.000 0.585 295 L HA -0.066 4.274 4.340 -0.000 0.000 0.356 295 L C -2.392 174.594 176.870 0.193 0.000 1.004 295 L CA -0.068 54.938 54.840 0.277 0.000 1.223 295 L CB -1.232 40.911 42.059 0.141 0.000 0.012 295 L HN 0.123 nan 8.230 nan 0.000 0.091 296 P HA 0.251 nan 4.420 nan 0.000 0.276 296 P C -0.870 176.465 177.300 0.058 0.000 1.235 296 P CA -0.158 63.001 63.100 0.098 0.000 0.772 296 P CB 1.283 33.031 31.700 0.080 0.000 0.871 297 L N 4.389 125.573 121.223 -0.064 0.000 2.317 297 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 297 L C 0.270 177.047 176.870 -0.155 0.000 1.024 297 L CA -1.000 53.680 54.840 -0.266 0.000 0.810 297 L CB 1.185 42.979 42.059 -0.442 0.000 1.240 297 L HN 0.266 nan 8.230 nan 0.000 0.427 298 R N 4.586 124.987 120.500 -0.164 0.000 2.220 298 R HA 0.300 4.640 4.340 -0.000 0.000 0.340 298 R C -0.414 175.810 176.300 -0.126 0.000 1.076 298 R CA -0.385 55.634 56.100 -0.135 0.000 0.920 298 R CB 0.565 30.753 30.300 -0.187 0.000 1.062 298 R HN 0.587 nan 8.270 nan 0.000 0.469 299 R N 2.372 122.816 120.500 -0.093 0.000 2.623 299 R HA -0.034 4.306 4.340 -0.000 0.000 0.271 299 R C 0.250 176.507 176.300 -0.071 0.000 1.043 299 R CA 0.106 56.161 56.100 -0.075 0.000 1.083 299 R CB 0.300 30.567 30.300 -0.054 0.000 0.974 299 R HN 0.678 nan 8.270 nan 0.000 0.436 300 N N -0.513 118.146 118.700 -0.067 0.000 2.741 300 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 300 N C -1.108 174.370 175.510 -0.053 0.000 1.115 300 N CA 0.977 53.991 53.050 -0.060 0.000 0.724 300 N CB -1.004 37.451 38.487 -0.053 0.000 1.090 300 N HN 0.202 nan 8.380 nan 0.000 0.558 304 T N -1.279 113.189 114.554 -0.143 0.000 2.918 304 T HA 0.496 4.846 4.350 -0.000 0.000 0.283 304 T C 0.257 174.907 174.700 -0.083 0.000 1.001 304 T CA 0.140 62.178 62.100 -0.104 0.000 1.041 304 T CB 1.009 69.812 68.868 -0.108 0.000 1.028 304 T HN 0.421 nan 8.240 nan 0.000 0.511 305 D N 1.066 121.429 120.400 -0.060 0.000 2.133 305 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 305 D C 2.324 178.600 176.300 -0.040 0.000 0.997 305 D CA 1.787 55.762 54.000 -0.042 0.000 0.840 305 D CB -0.748 40.031 40.800 -0.036 0.000 0.947 305 D HN 0.755 nan 8.370 nan 0.000 0.452 306 A N 0.775 123.564 122.820 -0.052 0.000 1.859 306 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 306 A C 2.600 180.153 177.584 -0.051 0.000 1.198 306 A CA 2.011 54.019 52.037 -0.048 0.000 0.629 306 A CB -1.013 17.952 19.000 -0.058 0.000 0.830 306 A HN 0.152 nan 8.150 nan 0.000 0.446 307 V N 0.044 119.899 119.914 -0.098 0.000 2.370 307 V HA -0.357 3.763 4.120 -0.000 0.000 0.252 307 V C 2.695 178.776 176.094 -0.021 0.000 1.068 307 V CA 2.215 64.432 62.300 -0.138 0.000 1.061 307 V CB -0.822 30.787 31.823 -0.357 0.000 0.656 307 V HN 0.515 nan 8.190 nan 0.000 0.455 308 M N -0.199 119.409 119.600 0.013 0.000 2.123 308 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 308 M C 1.913 178.254 176.300 0.067 0.000 1.069 308 M CA 1.539 56.895 55.300 0.094 0.000 1.133 308 M CB -1.303 31.333 32.600 0.060 0.000 1.356 308 M HN 0.365 nan 8.290 nan 0.000 0.415 309 D N 0.408 120.825 120.400 0.028 0.000 2.348 309 D HA -0.023 4.617 4.640 -0.000 0.000 0.216 309 D C 0.920 177.235 176.300 0.025 0.000 0.970 309 D CA 0.246 54.259 54.000 0.022 0.000 0.889 309 D CB -0.166 40.638 40.800 0.006 0.000 0.912 309 D HN 0.231 nan 8.370 nan 0.000 0.524 310 S N 1.890 117.607 115.700 0.029 0.000 2.560 310 S HA 0.048 4.518 4.470 -0.000 0.000 0.284 310 S C -1.221 173.406 174.600 0.044 0.000 1.327 310 S CA -1.125 57.093 58.200 0.030 0.000 1.055 310 S CB 1.419 64.634 63.200 0.025 0.000 0.868 310 S HN -0.084 nan 8.310 nan 0.000 0.506 311 P HA -0.062 nan 4.420 nan 0.000 0.225 311 P C 0.224 177.543 177.300 0.032 0.000 1.148 311 P CA 1.026 64.146 63.100 0.033 0.000 0.779 311 P CB -0.231 31.487 31.700 0.031 0.000 0.780 312 N N -0.987 117.738 118.700 0.042 0.000 2.467 312 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 312 N C 0.562 176.096 175.510 0.041 0.000 1.106 312 N CA 0.130 53.195 53.050 0.024 0.000 0.892 312 N CB -0.589 37.931 38.487 0.056 0.000 0.969 312 N HN 0.160 nan 8.380 nan 0.000 0.454 313 C N 1.995 121.356 119.300 0.102 0.000 2.442 313 C HA 0.278 4.738 4.460 -0.000 0.000 0.362 313 C C 1.399 176.412 174.990 0.038 0.000 1.242 313 C CA -0.894 58.218 59.018 0.157 0.000 1.741 313 C CB -1.700 26.177 27.740 0.228 0.000 2.378 313 C HN 0.518 nan 8.230 nan 0.000 0.549 314 I N 4.044 124.598 120.570 -0.027 0.000 3.889 314 I HA 0.341 4.511 4.170 -0.000 0.000 0.332 314 I C 1.515 177.625 176.117 -0.012 0.000 1.493 314 I CA 0.148 61.422 61.300 -0.043 0.000 1.158 314 I CB -0.313 37.619 38.000 -0.113 0.000 1.117 314 I HN 0.567 nan 8.210 nan 0.000 0.411 315 A N 1.878 124.693 122.820 -0.008 0.000 1.933 315 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 315 A C 2.151 179.753 177.584 0.030 0.000 1.175 315 A CA 1.469 53.512 52.037 0.011 0.000 0.628 315 A CB -0.382 18.619 19.000 0.003 0.000 0.814 315 A HN 0.487 nan 8.150 nan 0.000 0.444 316 I N 0.498 121.084 120.570 0.027 0.000 2.252 316 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 316 I C 1.785 177.917 176.117 0.026 0.000 1.102 316 I CA 1.338 62.654 61.300 0.027 0.000 1.385 316 I CB -1.444 36.572 38.000 0.026 0.000 1.064 316 I HN 0.336 nan 8.210 nan 0.000 0.414 317 D N 0.486 120.901 120.400 0.025 0.000 2.097 317 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 317 D C 2.019 178.340 176.300 0.035 0.000 0.984 317 D CA 0.982 55.001 54.000 0.031 0.000 0.826 317 D CB -0.054 40.760 40.800 0.023 0.000 0.973 317 D HN 0.436 nan 8.370 nan 0.000 0.460 318 E N 0.874 121.095 120.200 0.035 0.000 2.118 318 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 318 E C 1.974 178.592 176.600 0.030 0.000 0.992 318 E CA 1.047 57.476 56.400 0.049 0.000 0.804 318 E CB 0.074 29.829 29.700 0.092 0.000 0.741 318 E HN 0.137 nan 8.360 nan 0.000 0.458 319 A N 1.312 124.146 122.820 0.024 0.000 1.873 319 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 319 A C 2.094 179.661 177.584 -0.027 0.000 1.186 319 A CA 1.558 53.599 52.037 0.006 0.000 0.616 319 A CB -0.579 18.432 19.000 0.017 0.000 0.823 319 A HN 0.402 nan 8.150 nan 0.000 0.442 320 E N 0.095 120.285 120.200 -0.018 0.000 2.118 320 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 320 E C 1.446 177.970 176.600 -0.126 0.000 0.992 320 E CA 1.337 57.703 56.400 -0.056 0.000 0.804 320 E CB -0.218 29.490 29.700 0.014 0.000 0.741 320 E HN 0.528 nan 8.360 nan 0.000 0.458 321 N N 0.805 119.499 118.700 -0.009 0.000 2.272 321 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 321 N C 1.643 177.096 175.510 -0.095 0.000 1.014 321 N CA 0.532 53.605 53.050 0.039 0.000 0.870 321 N CB -0.318 38.217 38.487 0.081 0.000 0.975 321 N HN 0.135 nan 8.380 nan 0.000 0.433 322 R N 0.735 121.162 120.500 -0.121 0.000 2.154 322 R HA -0.134 4.206 4.340 -0.000 0.000 0.248 322 R C 2.000 178.132 176.300 -0.280 0.000 1.155 322 R CA 0.590 56.592 56.100 -0.163 0.000 0.979 322 R CB -0.891 29.338 30.300 -0.119 0.000 0.869 322 R HN 0.303 nan 8.270 nan 0.000 0.452 323 L N 0.270 121.280 121.223 -0.356 0.000 2.109 323 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 323 L C 2.105 178.733 176.870 -0.404 0.000 1.086 323 L CA 1.777 56.357 54.840 -0.434 0.000 0.760 323 L CB -0.418 41.346 42.059 -0.492 0.000 0.910 323 L HN 0.130 nan 8.230 nan 0.000 0.437 324 H N -1.386 117.623 119.070 -0.101 0.000 2.372 324 H HA 0.050 4.605 4.556 -0.000 0.000 0.301 324 H C 2.464 177.763 175.328 -0.048 0.000 1.065 324 H CA 1.535 57.556 56.048 -0.045 0.000 1.364 324 H CB -0.526 29.245 29.762 0.015 0.000 1.406 324 H HN 0.248 nan 8.280 nan 0.000 0.521 325 V N 1.502 121.420 119.914 0.005 0.000 2.295 325 V HA -0.255 3.864 4.120 -0.000 0.000 0.246 325 V C 2.344 178.333 176.094 -0.174 0.000 1.049 325 V CA 1.796 64.058 62.300 -0.063 0.000 1.024 325 V CB -0.406 31.368 31.823 -0.083 0.000 0.648 325 V HN 0.395 nan 8.190 nan 0.000 0.447 326 Q N -0.758 118.875 119.800 -0.279 0.000 2.224 326 Q HA -0.202 4.138 4.340 -0.000 0.000 0.203 326 Q C 2.243 178.074 176.000 -0.281 0.000 0.970 326 Q CA 1.266 56.834 55.803 -0.391 0.000 0.865 326 Q CB -0.113 28.142 28.738 -0.805 0.000 0.922 326 Q HN 0.588 nan 8.270 nan 0.000 0.445 327 K N 0.072 120.307 120.400 -0.274 0.000 2.155 327 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 327 K C 2.006 178.491 176.600 -0.191 0.000 1.052 327 K CA 0.937 56.996 56.287 -0.379 0.000 0.948 327 K CB -0.001 32.062 32.500 -0.728 0.000 0.728 327 K HN 0.113 nan 8.250 nan 0.000 0.448 328 A N 1.219 124.072 122.820 0.054 0.000 1.930 328 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 328 A C 2.053 179.659 177.584 0.035 0.000 1.175 328 A CA 1.126 53.303 52.037 0.234 0.000 0.627 328 A CB -0.472 18.624 19.000 0.160 0.000 0.815 328 A HN 0.149 nan 8.150 nan 0.000 0.443 329 I N -0.776 119.706 120.570 -0.146 0.000 2.252 329 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 329 I C 2.732 178.810 176.117 -0.065 0.000 1.102 329 I CA 1.340 62.480 61.300 -0.267 0.000 1.385 329 I CB -0.325 37.304 38.000 -0.618 0.000 1.064 329 I HN 0.342 nan 8.210 nan 0.000 0.414 330 M N 0.373 119.960 119.600 -0.021 0.000 2.077 330 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 330 M C 2.674 179.018 176.300 0.074 0.000 1.070 330 M CA 2.001 57.330 55.300 0.049 0.000 1.125 330 M CB -0.609 32.020 32.600 0.049 0.000 1.339 330 M HN 0.289 nan 8.290 nan 0.000 0.409 331 A N 0.642 123.512 122.820 0.084 0.000 1.948 331 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 331 A C 2.351 180.021 177.584 0.143 0.000 1.177 331 A CA 2.257 54.383 52.037 0.148 0.000 0.636 331 A CB -1.023 18.160 19.000 0.305 0.000 0.815 331 A HN 0.540 nan 8.150 nan 0.000 0.449 332 A N -0.162 122.746 122.820 0.147 0.000 1.835 332 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 332 A C 2.101 179.786 177.584 0.169 0.000 1.199 332 A CA 1.501 53.640 52.037 0.171 0.000 0.615 332 A CB -0.878 18.256 19.000 0.224 0.000 0.838 332 A HN 0.486 nan 8.150 nan 0.000 0.444 333 L N 0.127 121.462 121.223 0.186 0.000 2.197 333 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 333 L C 1.428 178.366 176.870 0.114 0.000 1.095 333 L CA 0.958 55.902 54.840 0.173 0.000 0.764 333 L CB -1.125 41.049 42.059 0.190 0.000 0.897 333 L HN 0.496 nan 8.230 nan 0.000 0.436 334 V N 0.000 119.975 119.914 0.101 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.348 62.300 0.080 0.000 1.235 334 V CB 0.000 31.869 31.823 0.077 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556