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 3glf_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIRLYPEQLR AQLNEGLRAA YLLLGNDPLL LQESQDAVRQ VAAAQGFEEH DATA SEQUENCE HTFSIDPNTD WNAIFSLCQA MSLFASRQTL LLLLPENGPN AAINEQLLTL DATA SEQUENCE TGLLHDDLLL IVRGNKLSKA QENAAWFTAL ANRSVQVTCQ TPEQAQLPRW DATA SEQUENCE VAARAKQLNL ELDDAANQVL CYCYEGNLLA LAQALERLSL LWPDGKLTLP DATA SEQUENCE RVEQAVNDAA HFTPFHWVDA LLMGKSKRAL HILQQLRLEG SEPVILLRTL DATA SEQUENCE QRELLLLVNL KRQSAHTPLR ALFDKHRVWQ NRRGMMGEAL NRLSQTQLRQ DATA SEQUENCE AVQLLTRTEL TLKQDYGQSV WAELEGLSLL LCH 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 0.000 176.261 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.174 0.000 1.302 2 I N 5.216 125.755 120.570 -0.052 0.000 2.574 2 I HA 0.096 4.272 4.170 0.009 0.000 0.291 2 I C 0.382 176.499 176.117 0.001 0.000 1.131 2 I CA 0.260 61.547 61.300 -0.022 0.000 1.352 2 I CB -0.008 37.986 38.000 -0.011 0.000 1.431 2 I HN 0.598 nan 8.210 nan 0.000 0.543 3 R N 6.663 127.163 120.500 0.000 0.000 2.441 3 R HA 0.704 5.049 4.340 0.009 0.000 0.284 3 R C -0.732 175.568 176.300 -0.000 0.000 1.070 3 R CA -0.429 55.684 56.100 0.022 0.000 1.047 3 R CB 1.093 31.405 30.300 0.021 0.000 1.016 3 R HN 0.525 nan 8.270 nan 0.000 0.477 4 L N 1.935 123.189 121.223 0.051 0.000 2.424 4 L HA 0.453 4.799 4.340 0.009 0.000 0.258 4 L C -1.230 175.774 176.870 0.224 0.000 0.995 4 L CA -1.148 53.726 54.840 0.056 0.000 0.821 4 L CB 1.723 43.839 42.059 0.095 0.000 1.383 4 L HN 0.408 nan 8.230 nan 0.000 0.410 5 Y N 1.059 121.402 120.300 0.071 0.000 2.352 5 Y HA 0.318 4.873 4.550 0.009 0.000 0.326 5 Y C -1.650 174.302 175.900 0.087 0.000 1.166 5 Y CA -2.790 55.361 58.100 0.086 0.000 1.182 5 Y CB 0.643 39.161 38.460 0.097 0.000 1.216 5 Y HN 0.353 nan 8.280 nan 0.000 0.474 6 P HA -0.143 nan 4.420 nan 0.000 0.219 6 P C 0.828 178.208 177.300 0.134 0.000 1.146 6 P CA 1.758 64.958 63.100 0.166 0.000 0.808 6 P CB 0.319 32.112 31.700 0.156 0.000 0.779 7 E N 0.573 120.865 120.200 0.152 0.000 2.031 7 E HA -0.239 4.116 4.350 0.009 0.000 0.193 7 E C 2.004 178.645 176.600 0.069 0.000 0.994 7 E CA 1.014 57.463 56.400 0.082 0.000 0.800 7 E CB -1.111 28.625 29.700 0.060 0.000 0.752 7 E HN 0.350 nan 8.360 nan 0.000 0.447 8 Q N 0.513 120.372 119.800 0.098 0.000 2.297 8 Q HA -0.141 4.204 4.340 0.009 0.000 0.208 8 Q C 2.236 178.268 176.000 0.053 0.000 0.981 8 Q CA 0.780 56.622 55.803 0.065 0.000 0.876 8 Q CB -0.203 28.571 28.738 0.059 0.000 0.921 8 Q HN 0.215 nan 8.270 nan 0.000 0.446 9 L N 0.899 122.161 121.223 0.064 0.000 1.989 9 L HA -0.233 4.112 4.340 0.009 0.000 0.211 9 L C 2.039 178.917 176.870 0.014 0.000 1.071 9 L CA 1.738 56.605 54.840 0.046 0.000 0.749 9 L CB -0.227 41.855 42.059 0.040 0.000 0.890 9 L HN 0.058 nan 8.230 nan 0.000 0.431 10 R N 0.120 120.623 120.500 0.004 0.000 2.154 10 R HA -0.185 4.161 4.340 0.009 0.000 0.248 10 R C 2.124 178.422 176.300 -0.002 0.000 1.155 10 R CA 1.448 57.541 56.100 -0.011 0.000 0.979 10 R CB -1.654 28.640 30.300 -0.011 0.000 0.869 10 R HN 0.598 nan 8.270 nan 0.000 0.452 11 A N 0.316 123.142 122.820 0.010 0.000 1.930 11 A HA -0.107 4.218 4.320 0.009 0.000 0.215 11 A C 1.988 179.587 177.584 0.025 0.000 1.176 11 A CA 1.006 53.052 52.037 0.015 0.000 0.632 11 A CB -0.150 18.859 19.000 0.015 0.000 0.819 11 A HN 0.247 nan 8.150 nan 0.000 0.445 12 Q N -0.511 119.311 119.800 0.037 0.000 2.320 12 Q HA 0.296 4.642 4.340 0.009 0.000 0.201 12 Q C 1.077 177.132 176.000 0.092 0.000 0.910 12 Q CA 0.333 56.172 55.803 0.060 0.000 0.946 12 Q CB -0.173 28.605 28.738 0.067 0.000 1.062 12 Q HN 0.634 nan 8.270 nan 0.000 0.503 13 L N -1.157 120.097 121.223 0.052 0.000 2.556 13 L HA 0.218 4.563 4.340 0.009 0.000 0.226 13 L C 1.172 178.062 176.870 0.032 0.000 1.089 13 L CA -0.028 54.832 54.840 0.034 0.000 0.864 13 L CB 0.011 42.010 42.059 -0.100 0.000 1.067 13 L HN 0.163 nan 8.230 nan 0.000 0.477 14 N N 0.254 118.970 118.700 0.026 0.000 2.132 14 N HA -0.114 4.631 4.740 0.009 0.000 0.187 14 N C 1.673 177.206 175.510 0.039 0.000 1.038 14 N CA 0.838 53.904 53.050 0.027 0.000 0.846 14 N CB 0.021 38.519 38.487 0.017 0.000 1.012 14 N HN 0.070 nan 8.380 nan 0.000 0.429 15 E N 0.205 120.428 120.200 0.038 0.000 2.054 15 E HA -0.112 4.244 4.350 0.009 0.000 0.225 15 E C 0.670 177.300 176.600 0.049 0.000 1.048 15 E CA 1.343 57.766 56.400 0.038 0.000 0.899 15 E CB -0.804 28.917 29.700 0.035 0.000 0.801 15 E HN 0.353 nan 8.360 nan 0.000 0.495 16 G N -0.467 108.372 108.800 0.065 0.000 2.719 16 G HA2 0.489 4.454 3.960 0.009 0.000 0.298 16 G HA3 0.489 4.454 3.960 0.009 0.000 0.298 16 G C -1.047 173.927 174.900 0.122 0.000 1.433 16 G CA -0.735 44.411 45.100 0.076 0.000 1.034 16 G HN -0.017 nan 8.290 nan 0.000 0.517 17 L N 1.138 122.446 121.223 0.143 0.000 2.467 17 L HA 0.490 4.835 4.340 0.009 0.000 0.270 17 L C 1.035 177.976 176.870 0.119 0.000 1.205 17 L CA 0.321 55.297 54.840 0.226 0.000 0.828 17 L CB 0.596 42.784 42.059 0.215 0.000 1.101 17 L HN 0.431 nan 8.230 nan 0.000 0.479 18 R N 0.718 121.217 120.500 -0.001 0.000 2.744 18 R HA 0.502 4.847 4.340 0.009 0.000 0.279 18 R C 0.569 176.712 176.300 -0.263 0.000 0.977 18 R CA -0.441 55.547 56.100 -0.187 0.000 0.906 18 R CB 1.648 31.779 30.300 -0.281 0.000 1.197 18 R HN 0.729 nan 8.270 nan 0.000 0.463 19 A N 1.366 124.096 122.820 -0.151 0.000 2.084 19 A HA -0.063 4.262 4.320 0.009 0.000 0.221 19 A C 0.699 178.204 177.584 -0.132 0.000 1.161 19 A CA 2.002 53.983 52.037 -0.093 0.000 0.653 19 A CB -0.060 18.898 19.000 -0.069 0.000 0.802 19 A HN 0.593 nan 8.150 nan 0.000 0.457 20 A N -1.065 121.592 122.820 -0.272 0.000 2.411 20 A HA 0.602 4.927 4.320 0.009 0.000 0.285 20 A C -1.359 176.027 177.584 -0.329 0.000 1.129 20 A CA -0.428 51.487 52.037 -0.204 0.000 0.736 20 A CB 0.488 19.417 19.000 -0.119 0.000 1.186 20 A HN 0.204 nan 8.150 nan 0.000 0.445 21 Y N 2.323 122.637 120.300 0.024 0.000 2.385 21 Y HA 0.446 5.002 4.550 0.009 0.000 0.341 21 Y C 0.027 175.964 175.900 0.062 0.000 0.965 21 Y CA -0.452 57.667 58.100 0.031 0.000 1.180 21 Y CB 1.430 39.900 38.460 0.016 0.000 1.139 21 Y HN 0.548 nan 8.280 nan 0.000 0.502 22 L N 6.079 127.428 121.223 0.210 0.000 2.272 22 L HA 0.371 4.717 4.340 0.009 0.000 0.284 22 L C -0.725 176.259 176.870 0.190 0.000 1.045 22 L CA -0.304 54.656 54.840 0.200 0.000 0.842 22 L CB 0.538 42.726 42.059 0.215 0.000 1.224 22 L HN 0.529 nan 8.230 nan 0.000 0.430 23 L N 5.740 127.061 121.223 0.164 0.000 2.353 23 L HA 0.408 4.754 4.340 0.009 0.000 0.269 23 L C -0.385 176.553 176.870 0.114 0.000 1.085 23 L CA -0.097 54.821 54.840 0.130 0.000 0.938 23 L CB 0.379 42.500 42.059 0.103 0.000 1.312 23 L HN 0.464 nan 8.230 nan 0.000 0.429 24 L N 2.588 123.881 121.223 0.117 0.000 2.309 24 L HA 0.930 5.275 4.340 0.009 0.000 0.282 24 L C 0.597 177.509 176.870 0.070 0.000 1.036 24 L CA -0.426 54.471 54.840 0.094 0.000 0.806 24 L CB 1.629 43.749 42.059 0.101 0.000 1.220 24 L HN 0.613 nan 8.230 nan 0.000 0.429 25 G N 1.866 110.695 108.800 0.048 0.000 2.324 25 G HA2 0.088 4.053 3.960 0.009 0.000 0.293 25 G HA3 0.088 4.053 3.960 0.009 0.000 0.293 25 G C -0.646 174.259 174.900 0.010 0.000 1.297 25 G CA -0.003 45.112 45.100 0.025 0.000 0.853 25 G HN 0.626 nan 8.290 nan 0.000 0.535 26 N N -1.185 117.507 118.700 -0.013 0.000 2.360 26 N HA 0.123 4.868 4.740 0.009 0.000 0.211 26 N C -0.111 175.368 175.510 -0.051 0.000 1.147 26 N CA 0.506 53.543 53.050 -0.023 0.000 0.866 26 N CB 0.660 39.136 38.487 -0.018 0.000 1.206 26 N HN 0.486 nan 8.380 nan 0.000 0.478 27 D N 1.430 121.791 120.400 -0.066 0.000 2.312 27 D HA 0.171 4.817 4.640 0.009 0.000 0.252 27 D C -1.593 174.665 176.300 -0.070 0.000 1.150 27 D CA -1.682 52.261 54.000 -0.095 0.000 0.870 27 D CB 2.046 42.766 40.800 -0.133 0.000 1.153 27 D HN -0.006 nan 8.370 nan 0.000 0.457 28 P HA -0.102 nan 4.420 nan 0.000 0.218 28 P C 1.504 178.782 177.300 -0.037 0.000 1.149 28 P CA 0.431 63.497 63.100 -0.056 0.000 0.817 28 P CB 0.248 31.904 31.700 -0.073 0.000 0.785 29 L N -1.164 120.035 121.223 -0.040 0.000 2.095 29 L HA -0.016 4.330 4.340 0.009 0.000 0.204 29 L C 2.094 178.976 176.870 0.021 0.000 1.080 29 L CA 1.627 56.463 54.840 -0.007 0.000 0.759 29 L CB -1.155 40.907 42.059 0.005 0.000 0.914 29 L HN -0.184 nan 8.230 nan 0.000 0.439 30 L N -1.109 120.122 121.223 0.014 0.000 2.217 30 L HA -0.146 4.200 4.340 0.009 0.000 0.211 30 L C 2.432 179.322 176.870 0.034 0.000 1.107 30 L CA 0.759 55.625 54.840 0.043 0.000 0.783 30 L CB -0.629 41.445 42.059 0.026 0.000 0.919 30 L HN 0.331 nan 8.230 nan 0.000 0.442 31 L N -0.683 120.549 121.223 0.015 0.000 1.937 31 L HA -0.209 4.136 4.340 0.009 0.000 0.213 31 L C 2.909 179.789 176.870 0.016 0.000 1.077 31 L CA 1.236 56.087 54.840 0.020 0.000 0.758 31 L CB -0.723 41.344 42.059 0.012 0.000 0.888 31 L HN 0.279 nan 8.230 nan 0.000 0.433 32 Q N 0.217 120.022 119.800 0.007 0.000 2.082 32 Q HA -0.308 4.037 4.340 0.009 0.000 0.211 32 Q C 2.018 178.020 176.000 0.002 0.000 1.002 32 Q CA 2.054 57.858 55.803 0.002 0.000 0.868 32 Q CB -0.594 28.141 28.738 -0.004 0.000 0.931 32 Q HN 0.581 nan 8.270 nan 0.000 0.414 33 E N 0.211 120.418 120.200 0.013 0.000 2.085 33 E HA -0.125 4.230 4.350 0.009 0.000 0.194 33 E C 2.229 178.830 176.600 0.003 0.000 0.994 33 E CA 1.259 57.667 56.400 0.013 0.000 0.801 33 E CB 0.057 29.779 29.700 0.037 0.000 0.743 33 E HN 0.244 nan 8.360 nan 0.000 0.453 34 S N 0.824 116.531 115.700 0.013 0.000 2.345 34 S HA -0.229 4.246 4.470 0.009 0.000 0.220 34 S C 1.986 176.568 174.600 -0.030 0.000 1.031 34 S CA 1.216 59.416 58.200 -0.001 0.000 0.996 34 S CB -0.313 62.905 63.200 0.029 0.000 0.882 34 S HN 0.276 nan 8.310 nan 0.000 0.445 35 Q N 1.239 121.032 119.800 -0.011 0.000 2.047 35 Q HA -0.264 4.081 4.340 0.009 0.000 0.211 35 Q C 1.161 177.136 176.000 -0.041 0.000 1.005 35 Q CA 2.222 58.016 55.803 -0.016 0.000 0.866 35 Q CB -0.270 28.469 28.738 0.002 0.000 0.938 35 Q HN 0.395 nan 8.270 nan 0.000 0.414 36 D N -0.323 120.054 120.400 -0.038 0.000 2.219 36 D HA -0.084 4.562 4.640 0.009 0.000 0.205 36 D C 1.658 177.919 176.300 -0.064 0.000 0.970 36 D CA 1.138 55.108 54.000 -0.049 0.000 0.851 36 D CB -0.310 40.467 40.800 -0.039 0.000 0.943 36 D HN 0.455 nan 8.370 nan 0.000 0.488 37 A N 0.576 123.356 122.820 -0.067 0.000 1.933 37 A HA -0.112 4.214 4.320 0.009 0.000 0.218 37 A C 2.444 179.950 177.584 -0.129 0.000 1.175 37 A CA 1.073 53.061 52.037 -0.082 0.000 0.628 37 A CB -0.522 18.435 19.000 -0.072 0.000 0.814 37 A HN 0.151 nan 8.150 nan 0.000 0.444 38 V N -0.202 119.607 119.914 -0.174 0.000 2.255 38 V HA -0.180 3.945 4.120 0.009 0.000 0.243 38 V C 2.586 178.583 176.094 -0.162 0.000 1.038 38 V CA 1.702 63.850 62.300 -0.252 0.000 1.008 38 V CB -0.825 30.784 31.823 -0.356 0.000 0.645 38 V HN 0.456 nan 8.190 nan 0.000 0.449 39 R N 0.001 120.441 120.500 -0.100 0.000 2.119 39 R HA -0.270 4.076 4.340 0.009 0.000 0.246 39 R C 2.376 178.642 176.300 -0.058 0.000 1.146 39 R CA 2.165 58.231 56.100 -0.055 0.000 0.962 39 R CB -0.609 29.640 30.300 -0.085 0.000 0.863 39 R HN 0.636 nan 8.270 nan 0.000 0.442 40 Q N 0.450 120.207 119.800 -0.070 0.000 2.050 40 Q HA -0.111 4.234 4.340 0.009 0.000 0.202 40 Q C 1.869 177.853 176.000 -0.026 0.000 0.980 40 Q CA 1.498 57.272 55.803 -0.047 0.000 0.840 40 Q CB 0.122 28.832 28.738 -0.048 0.000 0.898 40 Q HN 0.172 nan 8.270 nan 0.000 0.424 41 V N 0.803 120.685 119.914 -0.054 0.000 3.306 41 V HA -0.077 4.048 4.120 0.009 0.000 0.264 41 V C 1.980 178.053 176.094 -0.035 0.000 1.149 41 V CA 1.109 63.386 62.300 -0.038 0.000 1.143 41 V CB -0.130 31.657 31.823 -0.060 0.000 0.767 41 V HN 0.426 nan 8.190 nan 0.000 0.476 42 A N 0.011 122.773 122.820 -0.097 0.000 1.878 42 A HA 0.122 4.447 4.320 0.009 0.000 0.213 42 A C 2.421 180.112 177.584 0.179 0.000 1.192 42 A CA 1.389 53.283 52.037 -0.239 0.000 0.619 42 A CB -0.654 17.993 19.000 -0.588 0.000 0.837 42 A HN 0.487 nan 8.150 nan 0.000 0.446 43 A N 0.522 123.478 122.820 0.226 0.000 1.863 43 A HA -0.031 4.295 4.320 0.009 0.000 0.218 43 A C 2.456 180.176 177.584 0.226 0.000 1.233 43 A CA 2.799 55.001 52.037 0.276 0.000 0.655 43 A CB -1.437 17.655 19.000 0.154 0.000 0.839 43 A HN 1.356 nan 8.150 nan 0.000 0.454 44 A N -1.721 121.184 122.820 0.141 0.000 2.255 44 A HA -0.158 4.168 4.320 0.009 0.000 0.218 44 A C 1.681 179.354 177.584 0.149 0.000 1.175 44 A CA 1.658 53.763 52.037 0.114 0.000 0.682 44 A CB -0.363 18.677 19.000 0.067 0.000 0.784 44 A HN 0.630 nan 8.150 nan 0.000 0.482 45 Q N -1.910 118.044 119.800 0.257 0.000 2.172 45 Q HA 0.293 4.639 4.340 0.009 0.000 0.217 45 Q C 0.906 177.063 176.000 0.262 0.000 0.832 45 Q CA 0.562 56.545 55.803 0.300 0.000 1.010 45 Q CB 0.684 29.662 28.738 0.400 0.000 1.133 45 Q HN 0.956 nan 8.270 nan 0.000 0.489 46 G N 0.923 109.844 108.800 0.203 0.000 2.184 46 G HA2 -0.219 3.746 3.960 0.009 0.000 0.206 46 G HA3 -0.219 3.746 3.960 0.009 0.000 0.206 46 G C -0.284 174.604 174.900 -0.019 0.000 0.995 46 G CA -0.653 44.467 45.100 0.032 0.000 0.651 46 G HN 0.242 nan 8.290 nan 0.000 0.511 47 F N 2.232 122.215 119.950 0.054 0.000 2.404 47 F HA 0.451 4.983 4.527 0.009 0.000 0.359 47 F C 1.569 177.406 175.800 0.061 0.000 1.134 47 F CA 0.108 58.117 58.000 0.016 0.000 1.160 47 F CB 0.988 39.979 39.000 -0.014 0.000 1.186 47 F HN 0.446 nan 8.300 nan 0.000 0.526 48 E N 1.135 121.413 120.200 0.131 0.000 2.079 48 E HA 0.009 4.364 4.350 0.009 0.000 0.191 48 E C -0.210 176.471 176.600 0.135 0.000 0.961 48 E CA 0.190 56.682 56.400 0.153 0.000 0.823 48 E CB -0.194 29.560 29.700 0.089 0.000 0.789 48 E HN 0.523 nan 8.360 nan 0.000 0.459 49 E N 1.745 121.954 120.200 0.016 0.000 2.029 49 E HA 0.092 4.448 4.350 0.009 0.000 0.276 49 E C -0.845 175.692 176.600 -0.104 0.000 1.163 49 E CA -0.085 56.315 56.400 0.000 0.000 0.909 49 E CB 0.309 30.090 29.700 0.135 0.000 1.046 49 E HN 0.346 nan 8.360 nan 0.000 0.406 50 H N 3.002 122.035 119.070 -0.062 0.000 2.581 50 H HA 0.212 4.773 4.556 0.009 0.000 0.308 50 H C -0.636 174.608 175.328 -0.140 0.000 1.040 50 H CA -0.596 55.450 56.048 -0.004 0.000 1.231 50 H CB 0.623 30.394 29.762 0.016 0.000 1.396 50 H HN 0.479 nan 8.280 nan 0.000 0.467 51 H N 1.295 120.456 119.070 0.152 0.000 2.481 51 H HA 0.228 4.789 4.556 0.009 0.000 0.333 51 H C 0.347 175.764 175.328 0.150 0.000 1.066 51 H CA -0.558 55.571 56.048 0.136 0.000 1.209 51 H CB 1.269 31.102 29.762 0.118 0.000 1.445 51 H HN 0.566 nan 8.280 nan 0.000 0.488 52 T N -0.048 114.645 114.554 0.231 0.000 2.925 52 T HA 0.614 4.970 4.350 0.009 0.000 0.285 52 T C -0.594 174.259 174.700 0.256 0.000 1.021 52 T CA -0.888 61.331 62.100 0.200 0.000 1.042 52 T CB 1.220 70.156 68.868 0.114 0.000 1.037 52 T HN 0.515 nan 8.240 nan 0.000 0.481 53 F N 1.976 121.962 119.950 0.060 0.000 3.240 53 F HA 0.350 4.883 4.527 0.009 0.000 0.370 53 F C -0.214 175.600 175.800 0.023 0.000 1.271 53 F CA -0.685 57.339 58.000 0.041 0.000 1.224 53 F CB 1.294 40.318 39.000 0.040 0.000 1.624 53 F HN 0.892 nan 8.300 nan 0.000 0.658 54 S N 5.921 121.638 115.700 0.028 0.000 2.481 54 S HA 0.579 5.054 4.470 0.009 0.000 0.276 54 S C -0.333 174.335 174.600 0.114 0.000 1.247 54 S CA -0.515 57.720 58.200 0.058 0.000 1.053 54 S CB 0.723 63.909 63.200 -0.022 0.000 0.925 54 S HN 0.511 nan 8.310 nan 0.000 0.491 55 I N 3.603 124.276 120.570 0.172 0.000 2.287 55 I HA 0.287 4.462 4.170 0.009 0.000 0.290 55 I C -0.360 175.788 176.117 0.052 0.000 1.069 55 I CA -0.635 60.759 61.300 0.157 0.000 1.237 55 I CB 0.398 38.471 38.000 0.121 0.000 1.418 55 I HN 0.551 nan 8.210 nan 0.000 0.481 56 D N 7.806 128.219 120.400 0.023 0.000 2.388 56 D HA 0.231 4.877 4.640 0.009 0.000 0.254 56 D C -1.649 174.630 176.300 -0.036 0.000 1.111 56 D CA -1.981 52.012 54.000 -0.011 0.000 0.993 56 D CB 0.485 41.269 40.800 -0.025 0.000 1.118 56 D HN 0.186 nan 8.370 nan 0.000 0.502 57 P HA -0.050 nan 4.420 nan 0.000 0.231 57 P C 0.430 177.664 177.300 -0.110 0.000 1.158 57 P CA 0.768 63.813 63.100 -0.092 0.000 0.763 57 P CB 0.273 31.931 31.700 -0.069 0.000 0.805 58 N N -1.099 117.558 118.700 -0.072 0.000 2.080 58 N HA -0.074 4.671 4.740 0.009 0.000 0.189 58 N C 0.445 175.916 175.510 -0.065 0.000 1.036 58 N CA 0.987 53.999 53.050 -0.064 0.000 0.846 58 N CB -1.708 36.751 38.487 -0.047 0.000 1.015 58 N HN -0.007 nan 8.380 nan 0.000 0.423 59 T N 2.749 117.285 114.554 -0.030 0.000 2.525 59 T HA -0.107 4.248 4.350 0.009 0.000 0.239 59 T C 0.056 174.717 174.700 -0.064 0.000 1.047 59 T CA 0.601 62.723 62.100 0.036 0.000 1.215 59 T CB -0.406 68.568 68.868 0.176 0.000 1.025 59 T HN 0.113 nan 8.240 nan 0.000 0.487 60 D N 1.826 122.210 120.400 -0.027 0.000 2.312 60 D HA 0.095 4.740 4.640 0.009 0.000 0.244 60 D C 0.795 177.047 176.300 -0.080 0.000 1.328 60 D CA -0.111 53.847 54.000 -0.070 0.000 0.965 60 D CB 0.325 41.145 40.800 0.033 0.000 1.140 60 D HN 0.710 nan 8.370 nan 0.000 0.523 61 W N -0.189 121.138 121.300 0.045 0.000 3.180 61 W HA 0.126 4.792 4.660 0.009 0.000 0.254 61 W C 1.300 177.855 176.519 0.059 0.000 1.318 61 W CA -0.315 57.057 57.345 0.043 0.000 1.608 61 W CB -0.099 29.369 29.460 0.014 0.000 1.124 61 W HN 0.186 nan 8.180 nan 0.000 0.694 62 N N 0.184 119.019 118.700 0.224 0.000 2.415 62 N HA 0.058 4.803 4.740 0.009 0.000 0.174 62 N C 1.801 177.447 175.510 0.227 0.000 1.048 62 N CA 1.021 54.183 53.050 0.187 0.000 0.895 62 N CB -0.494 38.062 38.487 0.114 0.000 1.036 62 N HN 0.135 nan 8.380 nan 0.000 0.449 63 A N 1.606 124.552 122.820 0.210 0.000 1.929 63 A HA 0.043 4.368 4.320 0.009 0.000 0.216 63 A C 1.928 179.642 177.584 0.216 0.000 1.176 63 A CA 0.559 52.772 52.037 0.293 0.000 0.628 63 A CB -0.384 18.831 19.000 0.359 0.000 0.816 63 A HN 0.224 nan 8.150 nan 0.000 0.444 64 I N -1.587 119.057 120.570 0.123 0.000 3.564 64 I HA 0.059 4.234 4.170 0.009 0.000 0.294 64 I C 1.308 177.481 176.117 0.093 0.000 1.289 64 I CA 0.802 62.104 61.300 0.003 0.000 1.325 64 I CB -0.231 37.776 38.000 0.011 0.000 1.039 64 I HN 0.386 nan 8.210 nan 0.000 0.474 65 F N 0.824 120.795 119.950 0.035 0.000 2.727 65 F HA 0.064 4.596 4.527 0.009 0.000 0.302 65 F C 2.073 177.883 175.800 0.017 0.000 1.097 65 F CA 0.585 58.605 58.000 0.032 0.000 1.330 65 F CB 0.228 39.265 39.000 0.061 0.000 1.084 65 F HN 0.102 nan 8.300 nan 0.000 0.578 66 S N -1.000 114.761 115.700 0.102 0.000 2.540 66 S HA 0.202 4.678 4.470 0.009 0.000 0.218 66 S C 1.334 175.898 174.600 -0.060 0.000 0.977 66 S CA -0.120 58.103 58.200 0.039 0.000 0.918 66 S CB -0.278 63.011 63.200 0.148 0.000 0.806 66 S HN 0.397 nan 8.310 nan 0.000 0.496 67 L N 0.074 121.210 121.223 -0.146 0.000 2.269 67 L HA 0.174 4.519 4.340 0.009 0.000 0.200 67 L C 2.367 179.118 176.870 -0.198 0.000 1.069 67 L CA 0.363 55.068 54.840 -0.225 0.000 0.804 67 L CB -0.748 41.086 42.059 -0.375 0.000 0.987 67 L HN 0.337 nan 8.230 nan 0.000 0.468 68 C N 0.158 119.335 119.300 -0.205 0.000 2.413 68 C HA -0.187 4.278 4.460 0.009 0.000 0.277 68 C C 2.826 177.686 174.990 -0.216 0.000 1.265 68 C CA 1.259 60.158 59.018 -0.197 0.000 1.752 68 C CB -0.665 26.949 27.740 -0.211 0.000 1.998 68 C HN 0.569 nan 8.230 nan 0.000 0.489 69 Q N 1.731 121.355 119.800 -0.293 0.000 2.230 69 Q HA 0.046 4.392 4.340 0.009 0.000 0.202 69 Q C 1.848 177.754 176.000 -0.156 0.000 0.963 69 Q CA 1.782 57.437 55.803 -0.247 0.000 0.866 69 Q CB -0.456 28.103 28.738 -0.299 0.000 0.931 69 Q HN 0.556 nan 8.270 nan 0.000 0.452 70 A N 1.015 123.741 122.820 -0.157 0.000 2.259 70 A HA 0.067 4.392 4.320 0.009 0.000 0.212 70 A C 0.783 178.285 177.584 -0.137 0.000 1.178 70 A CA 0.966 52.903 52.037 -0.167 0.000 0.734 70 A CB -0.879 17.998 19.000 -0.205 0.000 0.774 70 A HN 0.621 nan 8.150 nan 0.000 0.481 71 M N -2.048 117.508 119.600 -0.074 0.000 2.060 71 M HA 0.656 5.141 4.480 0.009 0.000 0.275 71 M C -0.995 175.327 176.300 0.037 0.000 0.919 71 M CA -0.206 55.108 55.300 0.023 0.000 0.970 71 M CB 1.556 34.232 32.600 0.127 0.000 1.670 71 M HN -0.087 nan 8.290 nan 0.000 0.440 72 S N 3.307 118.979 115.700 -0.047 0.000 2.549 72 S HA 0.846 5.321 4.470 0.009 0.000 0.280 72 S C -1.245 173.260 174.600 -0.159 0.000 1.109 72 S CA -0.585 57.559 58.200 -0.093 0.000 0.905 72 S CB 1.609 64.759 63.200 -0.084 0.000 1.081 72 S HN 0.711 nan 8.310 nan 0.000 0.477 73 L N 4.137 125.256 121.223 -0.174 0.000 2.325 73 L HA 0.615 4.960 4.340 0.009 0.000 0.279 73 L C -0.371 176.478 176.870 -0.034 0.000 1.054 73 L CA -0.400 54.365 54.840 -0.126 0.000 0.804 73 L CB 0.626 42.597 42.059 -0.147 0.000 1.200 73 L HN 0.644 nan 8.230 nan 0.000 0.436 74 F N 0.747 120.640 119.950 -0.095 0.000 2.382 74 F HA 0.904 5.436 4.527 0.009 0.000 0.361 74 F C -0.125 175.624 175.800 -0.085 0.000 1.109 74 F CA -1.142 56.795 58.000 -0.104 0.000 1.031 74 F CB 0.621 39.570 39.000 -0.085 0.000 1.234 74 F HN 0.474 nan 8.300 nan 0.000 0.445 75 A N 2.968 125.726 122.820 -0.104 0.000 2.330 75 A HA 0.661 4.986 4.320 0.009 0.000 0.327 75 A C 0.051 177.614 177.584 -0.034 0.000 1.155 75 A CA -0.660 51.311 52.037 -0.110 0.000 0.803 75 A CB 0.503 19.438 19.000 -0.109 0.000 1.208 75 A HN 1.007 nan 8.150 nan 0.000 0.477 76 S N 2.486 118.177 115.700 -0.015 0.000 2.642 76 S HA 0.036 4.511 4.470 0.009 0.000 0.308 76 S C 0.258 174.793 174.600 -0.108 0.000 1.255 76 S CA -0.070 58.103 58.200 -0.044 0.000 1.057 76 S CB -0.110 63.079 63.200 -0.018 0.000 0.785 76 S HN 0.674 nan 8.310 nan 0.000 0.500 77 R N 2.642 122.986 120.500 -0.260 0.000 2.500 77 R HA -0.036 4.309 4.340 0.009 0.000 0.281 77 R C 0.375 176.563 176.300 -0.187 0.000 0.953 77 R CA 0.568 56.377 56.100 -0.486 0.000 1.108 77 R CB -0.178 29.272 30.300 -1.417 0.000 0.901 77 R HN 0.778 nan 8.270 nan 0.000 0.410 78 Q N 0.865 120.703 119.800 0.063 0.000 2.365 78 Q HA 0.358 4.703 4.340 0.009 0.000 0.269 78 Q C -1.006 175.151 176.000 0.261 0.000 1.061 78 Q CA -0.935 54.971 55.803 0.172 0.000 0.816 78 Q CB 2.142 30.982 28.738 0.170 0.000 1.325 78 Q HN 0.302 nan 8.270 nan 0.000 0.446 79 T N 3.026 117.623 114.554 0.072 0.000 3.029 79 T HA 0.223 4.579 4.350 0.009 0.000 0.346 79 T C -0.710 174.086 174.700 0.160 0.000 1.211 79 T CA -0.496 61.641 62.100 0.060 0.000 1.009 79 T CB 0.013 68.851 68.868 -0.050 0.000 1.084 79 T HN 0.422 nan 8.240 nan 0.000 0.536 80 L N 6.070 127.383 121.223 0.150 0.000 2.342 80 L HA 0.527 4.872 4.340 0.009 0.000 0.285 80 L C -0.524 176.422 176.870 0.127 0.000 1.095 80 L CA -0.678 54.246 54.840 0.140 0.000 0.843 80 L CB -0.228 41.865 42.059 0.058 0.000 1.201 80 L HN 0.442 nan 8.230 nan 0.000 0.445 81 L N 6.388 127.705 121.223 0.157 0.000 2.343 81 L HA 0.671 5.016 4.340 0.009 0.000 0.275 81 L C -1.242 175.716 176.870 0.146 0.000 1.056 81 L CA -0.135 54.788 54.840 0.139 0.000 0.804 81 L CB 1.298 43.438 42.059 0.137 0.000 1.203 81 L HN 0.608 nan 8.230 nan 0.000 0.440 82 L N 5.713 127.010 121.223 0.122 0.000 2.409 82 L HA 0.534 4.879 4.340 0.009 0.000 0.272 82 L C -0.843 176.098 176.870 0.117 0.000 0.980 82 L CA -0.523 54.394 54.840 0.129 0.000 0.826 82 L CB 1.693 43.791 42.059 0.064 0.000 1.268 82 L HN 0.550 nan 8.230 nan 0.000 0.407 83 L N 2.985 124.284 121.223 0.127 0.000 2.375 83 L HA 0.652 4.997 4.340 0.009 0.000 0.268 83 L C -0.694 176.224 176.870 0.079 0.000 1.058 83 L CA -0.822 54.072 54.840 0.090 0.000 0.803 83 L CB 1.454 43.556 42.059 0.071 0.000 1.212 83 L HN 0.350 nan 8.230 nan 0.000 0.451 84 L N 1.143 122.402 121.223 0.060 0.000 2.319 84 L HA 0.641 4.986 4.340 0.009 0.000 0.267 84 L C -2.213 174.678 176.870 0.034 0.000 1.011 84 L CA -1.335 53.533 54.840 0.048 0.000 0.818 84 L CB 1.363 43.455 42.059 0.054 0.000 1.316 84 L HN 0.367 nan 8.230 nan 0.000 0.432 85 P HA 0.215 nan 4.420 nan 0.000 0.274 85 P C 0.217 177.531 177.300 0.022 0.000 1.246 85 P CA -0.496 62.614 63.100 0.017 0.000 0.795 85 P CB 0.669 32.373 31.700 0.008 0.000 1.006 86 E N 1.027 121.239 120.200 0.021 0.000 2.068 86 E HA -0.246 4.109 4.350 0.009 0.000 0.207 86 E C 1.453 178.070 176.600 0.029 0.000 1.032 86 E CA 1.831 58.246 56.400 0.026 0.000 0.839 86 E CB -0.863 28.852 29.700 0.026 0.000 0.758 86 E HN 0.417 nan 8.360 nan 0.000 0.457 87 N N 0.067 118.783 118.700 0.026 0.000 2.289 87 N HA -0.038 4.708 4.740 0.009 0.000 0.184 87 N C 1.174 176.703 175.510 0.032 0.000 1.016 87 N CA 1.207 54.274 53.050 0.029 0.000 0.872 87 N CB -0.153 38.348 38.487 0.024 0.000 0.973 87 N HN 0.321 nan 8.380 nan 0.000 0.433 88 G N -0.127 108.692 108.800 0.032 0.000 2.568 88 G HA2 -0.194 3.771 3.960 0.009 0.000 0.222 88 G HA3 -0.194 3.771 3.960 0.009 0.000 0.222 88 G C -2.645 172.277 174.900 0.038 0.000 1.321 88 G CA -0.687 44.438 45.100 0.042 0.000 0.893 88 G HN 0.109 nan 8.290 nan 0.000 0.569 89 P HA 0.240 nan 4.420 nan 0.000 0.266 89 P C 0.242 177.565 177.300 0.039 0.000 1.419 89 P CA -0.136 62.986 63.100 0.037 0.000 1.112 89 P CB -0.413 31.361 31.700 0.124 0.000 1.438 90 N N 1.997 120.700 118.700 0.005 0.000 2.235 90 N HA 0.040 4.785 4.740 0.009 0.000 0.231 90 N C 1.241 176.767 175.510 0.027 0.000 1.330 90 N CA -0.049 53.010 53.050 0.015 0.000 0.898 90 N CB -0.219 38.267 38.487 -0.002 0.000 1.151 90 N HN 0.162 nan 8.380 nan 0.000 0.472 91 A N -1.136 121.712 122.820 0.046 0.000 2.067 91 A HA 0.081 4.406 4.320 0.009 0.000 0.219 91 A C 2.117 179.753 177.584 0.086 0.000 1.158 91 A CA 1.552 53.632 52.037 0.072 0.000 0.661 91 A CB -1.348 17.698 19.000 0.078 0.000 0.801 91 A HN 0.838 nan 8.150 nan 0.000 0.452 92 A N -0.067 122.782 122.820 0.048 0.000 1.897 92 A HA 0.071 4.396 4.320 0.009 0.000 0.215 92 A C 1.857 179.407 177.584 -0.056 0.000 1.181 92 A CA 1.437 53.487 52.037 0.022 0.000 0.620 92 A CB -0.358 18.558 19.000 -0.141 0.000 0.821 92 A HN 0.482 nan 8.150 nan 0.000 0.443 93 I N -0.674 119.836 120.570 -0.100 0.000 3.968 93 I HA 0.031 4.207 4.170 0.009 0.000 0.328 93 I C 1.727 177.710 176.117 -0.222 0.000 1.290 93 I CA 0.082 61.289 61.300 -0.156 0.000 1.163 93 I CB -0.127 37.780 38.000 -0.155 0.000 1.024 93 I HN 0.177 nan 8.210 nan 0.000 0.413 94 N N 1.469 120.088 118.700 -0.135 0.000 2.309 94 N HA -0.137 4.608 4.740 0.009 0.000 0.182 94 N C 1.679 177.033 175.510 -0.260 0.000 1.018 94 N CA 1.350 54.297 53.050 -0.171 0.000 0.876 94 N CB 0.210 38.757 38.487 0.100 0.000 0.972 94 N HN 0.394 nan 8.380 nan 0.000 0.434 95 E N -0.060 120.089 120.200 -0.084 0.000 2.075 95 E HA -0.043 4.313 4.350 0.009 0.000 0.190 95 E C 1.791 178.363 176.600 -0.048 0.000 0.969 95 E CA 0.329 56.721 56.400 -0.013 0.000 0.815 95 E CB -0.087 29.680 29.700 0.111 0.000 0.776 95 E HN 0.409 nan 8.360 nan 0.000 0.457 96 Q N 0.731 120.521 119.800 -0.018 0.000 2.156 96 Q HA -0.222 4.123 4.340 0.009 0.000 0.211 96 Q C 2.360 178.265 176.000 -0.159 0.000 0.995 96 Q CA 1.324 57.103 55.803 -0.040 0.000 0.877 96 Q CB -0.273 28.421 28.738 -0.073 0.000 0.920 96 Q HN 0.313 nan 8.270 nan 0.000 0.416 97 L N 0.043 121.062 121.223 -0.338 0.000 2.017 97 L HA -0.216 4.129 4.340 0.009 0.000 0.208 97 L C 2.355 179.084 176.870 -0.235 0.000 1.073 97 L CA 0.901 55.470 54.840 -0.451 0.000 0.745 97 L CB -0.554 40.831 42.059 -1.123 0.000 0.894 97 L HN 0.232 nan 8.230 nan 0.000 0.432 98 L N -0.349 120.756 121.223 -0.197 0.000 2.137 98 L HA -0.267 4.078 4.340 0.009 0.000 0.213 98 L C 2.597 179.483 176.870 0.027 0.000 1.085 98 L CA 1.760 56.627 54.840 0.046 0.000 0.760 98 L CB -1.077 41.031 42.059 0.082 0.000 0.893 98 L HN 0.360 nan 8.230 nan 0.000 0.434 99 T N -0.473 114.071 114.554 -0.018 0.000 2.821 99 T HA -0.109 4.246 4.350 0.009 0.000 0.267 99 T C 1.799 176.480 174.700 -0.031 0.000 1.046 99 T CA 1.089 63.180 62.100 -0.015 0.000 1.139 99 T CB -0.202 68.656 68.868 -0.016 0.000 0.871 99 T HN 0.265 nan 8.240 nan 0.000 0.454 100 L N 1.701 122.895 121.223 -0.049 0.000 2.492 100 L HA 0.040 4.386 4.340 0.009 0.000 0.223 100 L C 2.927 179.777 176.870 -0.032 0.000 1.132 100 L CA 1.030 55.835 54.840 -0.059 0.000 0.850 100 L CB -1.082 40.929 42.059 -0.080 0.000 0.966 100 L HN 0.432 nan 8.230 nan 0.000 0.454 101 T N -3.421 111.142 114.554 0.016 0.000 2.962 101 T HA -0.069 4.286 4.350 0.009 0.000 0.270 101 T C 1.702 176.401 174.700 -0.003 0.000 1.088 101 T CA 1.157 63.283 62.100 0.043 0.000 1.127 101 T CB -0.203 68.738 68.868 0.122 0.000 0.883 101 T HN 0.383 nan 8.240 nan 0.000 0.493 102 G N 0.452 109.240 108.800 -0.019 0.000 2.784 102 G HA2 0.342 4.308 3.960 0.009 0.000 0.208 102 G HA3 0.342 4.308 3.960 0.009 0.000 0.208 102 G C 0.580 175.438 174.900 -0.070 0.000 1.120 102 G CA -0.502 44.579 45.100 -0.032 0.000 0.774 102 G HN 0.503 nan 8.290 nan 0.000 0.528 103 L N 2.132 123.292 121.223 -0.104 0.000 2.395 103 L HA 0.403 4.748 4.340 0.009 0.000 0.268 103 L C -0.815 175.817 176.870 -0.397 0.000 1.223 103 L CA -0.033 54.685 54.840 -0.203 0.000 1.093 103 L CB 0.139 42.114 42.059 -0.140 0.000 1.349 103 L HN 0.043 nan 8.230 nan 0.000 0.427 104 L N 2.348 123.332 121.223 -0.398 0.000 2.372 104 L HA 0.442 4.787 4.340 0.009 0.000 0.274 104 L C -0.504 176.171 176.870 -0.323 0.000 0.988 104 L CA -0.566 54.059 54.840 -0.359 0.000 0.833 104 L CB 1.511 43.481 42.059 -0.149 0.000 1.236 104 L HN 0.461 nan 8.230 nan 0.000 0.410 105 H N 0.147 119.234 119.070 0.029 0.000 2.754 105 H HA 0.281 4.842 4.556 0.009 0.000 0.352 105 H C -0.256 175.109 175.328 0.062 0.000 1.213 105 H CA -0.976 55.092 56.048 0.033 0.000 1.244 105 H CB 1.599 31.375 29.762 0.024 0.000 1.843 105 H HN 0.389 nan 8.280 nan 0.000 0.587 106 D N -0.187 120.327 120.400 0.189 0.000 2.312 106 D HA -0.096 4.550 4.640 0.009 0.000 0.211 106 D C 0.717 177.110 176.300 0.154 0.000 0.964 106 D CA 0.843 54.941 54.000 0.164 0.000 0.877 106 D CB 0.090 40.950 40.800 0.100 0.000 0.924 106 D HN 0.481 nan 8.370 nan 0.000 0.515 107 D N -0.546 119.933 120.400 0.131 0.000 2.183 107 D HA -0.020 4.625 4.640 0.009 0.000 0.205 107 D C 0.620 177.015 176.300 0.158 0.000 0.962 107 D CA 0.250 54.257 54.000 0.011 0.000 0.849 107 D CB 0.873 41.652 40.800 -0.035 0.000 0.978 107 D HN 0.163 nan 8.370 nan 0.000 0.488 108 L N 1.912 123.317 121.223 0.304 0.000 2.280 108 L HA 0.304 4.650 4.340 0.009 0.000 0.287 108 L C -0.815 176.198 176.870 0.238 0.000 1.023 108 L CA -0.621 54.383 54.840 0.274 0.000 0.819 108 L CB 1.759 43.954 42.059 0.227 0.000 1.212 108 L HN -0.059 nan 8.230 nan 0.000 0.420 109 L N 5.840 127.228 121.223 0.275 0.000 2.298 109 L HA 0.464 4.809 4.340 0.009 0.000 0.284 109 L C -0.615 176.317 176.870 0.104 0.000 1.013 109 L CA -0.347 54.587 54.840 0.157 0.000 0.824 109 L CB 1.676 43.744 42.059 0.015 0.000 1.221 109 L HN 0.496 nan 8.230 nan 0.000 0.418 110 L N 6.394 127.668 121.223 0.084 0.000 2.292 110 L HA 0.624 4.969 4.340 0.009 0.000 0.284 110 L C -1.031 175.915 176.870 0.127 0.000 1.065 110 L CA 0.324 55.212 54.840 0.079 0.000 0.806 110 L CB 0.743 42.827 42.059 0.042 0.000 1.175 110 L HN 0.578 nan 8.230 nan 0.000 0.431 111 I N 5.610 126.256 120.570 0.126 0.000 2.466 111 I HA 0.450 4.625 4.170 0.009 0.000 0.289 111 I C -1.134 175.059 176.117 0.127 0.000 1.026 111 I CA -0.792 60.596 61.300 0.148 0.000 1.078 111 I CB 2.128 40.201 38.000 0.122 0.000 1.249 111 I HN 0.326 nan 8.210 nan 0.000 0.429 112 V N 6.534 126.533 119.914 0.140 0.000 2.531 112 V HA 0.504 4.630 4.120 0.009 0.000 0.301 112 V C -0.285 175.883 176.094 0.123 0.000 1.034 112 V CA -0.685 61.693 62.300 0.131 0.000 0.865 112 V CB 2.158 34.074 31.823 0.155 0.000 0.995 112 V HN 0.693 nan 8.190 nan 0.000 0.424 113 R N 2.749 123.310 120.500 0.102 0.000 2.494 113 R HA 0.820 5.165 4.340 0.009 0.000 0.305 113 R C -0.119 176.227 176.300 0.077 0.000 0.959 113 R CA 0.133 56.284 56.100 0.084 0.000 0.864 113 R CB 1.953 32.293 30.300 0.067 0.000 1.159 113 R HN 1.011 nan 8.270 nan 0.000 0.446 114 G N 2.092 110.935 108.800 0.070 0.000 2.320 114 G HA2 0.065 4.030 3.960 0.009 0.000 0.296 114 G HA3 0.065 4.030 3.960 0.009 0.000 0.296 114 G C -1.577 173.354 174.900 0.052 0.000 1.306 114 G CA -0.968 44.168 45.100 0.059 0.000 0.836 114 G HN 0.563 nan 8.290 nan 0.000 0.517 115 N N 0.463 119.189 118.700 0.043 0.000 2.354 115 N HA 0.277 5.022 4.740 0.009 0.000 0.246 115 N C 0.569 176.102 175.510 0.039 0.000 1.285 115 N CA -0.125 52.947 53.050 0.037 0.000 0.925 115 N CB 0.511 39.018 38.487 0.033 0.000 1.174 115 N HN 0.860 nan 8.380 nan 0.000 0.478 116 K N 0.032 120.452 120.400 0.034 0.000 2.440 116 K HA 0.158 4.483 4.320 0.009 0.000 0.270 116 K C -0.301 176.307 176.600 0.014 0.000 0.980 116 K CA 0.014 56.318 56.287 0.029 0.000 0.953 116 K CB 0.191 32.710 32.500 0.031 0.000 0.925 116 K HN 0.354 nan 8.250 nan 0.000 0.497 117 L N 1.030 122.243 121.223 -0.016 0.000 2.387 117 L HA 0.298 4.644 4.340 0.009 0.000 0.266 117 L C 0.555 177.404 176.870 -0.035 0.000 1.059 117 L CA -1.167 53.647 54.840 -0.043 0.000 0.801 117 L CB 1.464 43.441 42.059 -0.138 0.000 1.223 117 L HN 0.889 nan 8.230 nan 0.000 0.456 118 S N -0.101 115.582 115.700 -0.028 0.000 2.592 118 S HA 0.183 4.658 4.470 0.009 0.000 0.271 118 S C 0.798 175.368 174.600 -0.051 0.000 1.326 118 S CA -0.415 57.773 58.200 -0.020 0.000 1.024 118 S CB 1.036 64.234 63.200 -0.004 0.000 0.921 118 S HN 0.681 nan 8.310 nan 0.000 0.527 119 K N 1.701 122.078 120.400 -0.039 0.000 2.147 119 K HA -0.037 4.288 4.320 0.009 0.000 0.205 119 K C 2.005 178.566 176.600 -0.065 0.000 1.049 119 K CA 1.348 57.604 56.287 -0.052 0.000 0.936 119 K CB -0.413 32.069 32.500 -0.030 0.000 0.722 119 K HN 0.766 nan 8.250 nan 0.000 0.446 120 A N 0.680 123.472 122.820 -0.046 0.000 2.218 120 A HA -0.045 4.280 4.320 0.009 0.000 0.209 120 A C 1.750 179.307 177.584 -0.045 0.000 1.168 120 A CA 0.449 52.463 52.037 -0.038 0.000 0.804 120 A CB 0.008 19.000 19.000 -0.013 0.000 0.834 120 A HN 0.183 nan 8.150 nan 0.000 0.482 121 Q N 0.193 119.956 119.800 -0.062 0.000 2.096 121 Q HA -0.153 4.193 4.340 0.009 0.000 0.197 121 Q C 1.542 177.395 176.000 -0.244 0.000 0.964 121 Q CA 1.572 57.341 55.803 -0.057 0.000 0.838 121 Q CB -0.235 28.482 28.738 -0.034 0.000 0.906 121 Q HN 0.822 nan 8.270 nan 0.000 0.444 122 E N 1.139 121.113 120.200 -0.376 0.000 2.072 122 E HA -0.119 4.237 4.350 0.009 0.000 0.191 122 E C 1.279 177.610 176.600 -0.448 0.000 0.985 122 E CA 0.795 56.739 56.400 -0.759 0.000 0.801 122 E CB -0.066 29.329 29.700 -0.509 0.000 0.750 122 E HN 0.243 nan 8.360 nan 0.000 0.452 123 N N 0.548 119.128 118.700 -0.200 0.000 2.501 123 N HA 0.067 4.813 4.740 0.009 0.000 0.195 123 N C -0.661 174.782 175.510 -0.111 0.000 1.213 123 N CA 0.191 53.185 53.050 -0.094 0.000 0.864 123 N CB 0.232 38.690 38.487 -0.048 0.000 0.999 123 N HN 0.078 nan 8.380 nan 0.000 0.454 124 A N 0.191 122.897 122.820 -0.190 0.000 2.409 124 A HA 0.572 4.897 4.320 0.009 0.000 0.267 124 A C 1.551 178.978 177.584 -0.261 0.000 1.127 124 A CA 0.060 52.031 52.037 -0.110 0.000 0.795 124 A CB 0.250 19.326 19.000 0.127 0.000 1.061 124 A HN 0.260 nan 8.150 nan 0.000 0.502 125 A N 4.309 127.114 122.820 -0.024 0.000 1.883 125 A HA -0.297 4.028 4.320 0.009 0.000 0.232 125 A C 2.004 179.564 177.584 -0.040 0.000 1.671 125 A CA 2.710 54.752 52.037 0.009 0.000 0.748 125 A CB -1.731 17.334 19.000 0.109 0.000 0.850 125 A HN 1.613 nan 8.150 nan 0.000 0.488 126 W N -1.753 119.598 121.300 0.086 0.000 2.276 126 W HA -0.277 4.388 4.660 0.009 0.000 0.307 126 W C 1.905 178.483 176.519 0.098 0.000 1.240 126 W CA 1.463 58.855 57.345 0.078 0.000 1.249 126 W CB -1.564 27.945 29.460 0.083 0.000 1.140 126 W HN 0.408 nan 8.180 nan 0.000 0.519 127 F N 2.963 122.373 119.950 -0.900 0.000 2.293 127 F HA -0.081 4.451 4.527 0.009 0.000 0.297 127 F C 2.400 177.974 175.800 -0.378 0.000 1.089 127 F CA 2.592 60.078 58.000 -0.857 0.000 1.377 127 F CB -0.357 37.785 39.000 -1.429 0.000 1.051 127 F HN -0.228 nan 8.300 nan 0.000 0.511 128 T N -0.435 113.969 114.554 -0.250 0.000 2.978 128 T HA 0.116 4.471 4.350 0.009 0.000 0.262 128 T C 2.047 176.644 174.700 -0.171 0.000 1.063 128 T CA 0.799 62.778 62.100 -0.202 0.000 1.140 128 T CB -0.432 68.384 68.868 -0.085 0.000 0.886 128 T HN 0.250 nan 8.240 nan 0.000 0.470 129 A N 0.904 123.656 122.820 -0.112 0.000 2.208 129 A HA 0.346 4.671 4.320 0.009 0.000 0.209 129 A C 2.036 179.570 177.584 -0.083 0.000 1.161 129 A CA 0.324 52.320 52.037 -0.069 0.000 0.782 129 A CB -0.680 18.311 19.000 -0.015 0.000 0.816 129 A HN 0.460 nan 8.150 nan 0.000 0.477 130 L N -1.191 119.953 121.223 -0.132 0.000 2.313 130 L HA -0.047 4.298 4.340 0.009 0.000 0.214 130 L C 2.915 179.643 176.870 -0.236 0.000 1.119 130 L CA 0.553 55.298 54.840 -0.158 0.000 0.809 130 L CB -0.465 41.496 42.059 -0.163 0.000 0.933 130 L HN 0.419 nan 8.230 nan 0.000 0.449 131 A N 0.852 123.501 122.820 -0.285 0.000 1.859 131 A HA -0.308 4.018 4.320 0.009 0.000 0.218 131 A C 2.135 179.602 177.584 -0.195 0.000 1.209 131 A CA 2.413 54.275 52.037 -0.291 0.000 0.639 131 A CB -0.759 18.096 19.000 -0.240 0.000 0.835 131 A HN 0.423 nan 8.150 nan 0.000 0.450 132 N N -0.640 117.977 118.700 -0.138 0.000 2.381 132 N HA -0.074 4.672 4.740 0.009 0.000 0.182 132 N C 1.838 177.282 175.510 -0.109 0.000 1.025 132 N CA 0.878 53.865 53.050 -0.105 0.000 0.888 132 N CB -0.299 38.143 38.487 -0.075 0.000 0.965 132 N HN 0.540 nan 8.380 nan 0.000 0.438 133 R N -0.029 120.396 120.500 -0.126 0.000 2.093 133 R HA 0.050 4.395 4.340 0.009 0.000 0.224 133 R C 0.632 176.819 176.300 -0.189 0.000 1.101 133 R CA 0.483 56.504 56.100 -0.132 0.000 0.979 133 R CB 0.015 30.244 30.300 -0.119 0.000 0.877 133 R HN 0.158 nan 8.270 nan 0.000 0.441 134 S N 0.111 115.682 115.700 -0.216 0.000 2.578 134 S HA 0.444 4.919 4.470 0.009 0.000 0.283 134 S C 0.018 174.478 174.600 -0.233 0.000 1.195 134 S CA -0.977 57.061 58.200 -0.270 0.000 1.050 134 S CB 2.324 65.377 63.200 -0.245 0.000 1.012 134 S HN -0.152 nan 8.310 nan 0.000 0.511 135 V N 2.472 122.217 119.914 -0.282 0.000 2.532 135 V HA 0.525 4.650 4.120 0.009 0.000 0.295 135 V C -0.032 176.091 176.094 0.047 0.000 1.041 135 V CA -0.575 61.685 62.300 -0.066 0.000 0.926 135 V CB 1.429 33.321 31.823 0.115 0.000 0.992 135 V HN 0.962 nan 8.190 nan 0.000 0.457 136 Q N 2.851 122.705 119.800 0.089 0.000 2.304 136 Q HA 0.625 4.970 4.340 0.009 0.000 0.270 136 Q C -2.031 174.059 176.000 0.151 0.000 1.035 136 Q CA -0.454 55.428 55.803 0.132 0.000 0.781 136 Q CB 2.379 31.196 28.738 0.130 0.000 1.261 136 Q HN 0.589 nan 8.270 nan 0.000 0.444 137 V N 2.615 122.628 119.914 0.166 0.000 2.495 137 V HA 0.379 4.505 4.120 0.009 0.000 0.298 137 V C 0.041 176.232 176.094 0.163 0.000 1.031 137 V CA -0.685 61.715 62.300 0.167 0.000 0.871 137 V CB 1.741 33.654 31.823 0.149 0.000 0.988 137 V HN 0.779 nan 8.190 nan 0.000 0.432 138 T N 3.500 118.177 114.554 0.205 0.000 2.729 138 T HA 0.154 4.509 4.350 0.009 0.000 0.296 138 T C 0.468 175.215 174.700 0.079 0.000 0.928 138 T CA -0.025 62.172 62.100 0.162 0.000 1.045 138 T CB 0.159 69.171 68.868 0.241 0.000 0.902 138 T HN 0.868 nan 8.240 nan 0.000 0.500 139 C N 4.277 123.600 119.300 0.039 0.000 2.994 139 C HA 0.238 4.704 4.460 0.009 0.000 0.284 139 C C 0.798 175.757 174.990 -0.052 0.000 1.404 139 C CA -0.741 58.276 59.018 -0.001 0.000 1.775 139 C CB -0.850 26.901 27.740 0.019 0.000 2.458 139 C HN 0.706 nan 8.230 nan 0.000 0.593 140 Q N 1.887 121.649 119.800 -0.063 0.000 2.337 140 Q HA 0.142 4.487 4.340 0.009 0.000 0.270 140 Q C 0.390 176.296 176.000 -0.156 0.000 1.002 140 Q CA 0.770 56.522 55.803 -0.085 0.000 0.888 140 Q CB 0.444 29.145 28.738 -0.063 0.000 1.222 140 Q HN 0.407 nan 8.270 nan 0.000 0.400 141 T N 4.519 118.978 114.554 -0.158 0.000 2.926 141 T HA 0.226 4.582 4.350 0.009 0.000 0.307 141 T C -2.041 172.523 174.700 -0.227 0.000 1.059 141 T CA -0.830 61.131 62.100 -0.231 0.000 1.122 141 T CB 0.075 68.836 68.868 -0.179 0.000 0.972 141 T HN 0.360 nan 8.240 nan 0.000 0.545 142 P HA 0.344 nan 4.420 nan 0.000 0.278 142 P C 0.096 177.323 177.300 -0.122 0.000 1.238 142 P CA -0.559 62.410 63.100 -0.218 0.000 0.794 142 P CB 0.702 32.237 31.700 -0.274 0.000 0.955 143 E N 0.869 121.033 120.200 -0.060 0.000 2.330 143 E HA 0.078 4.433 4.350 0.009 0.000 0.256 143 E C 1.068 177.681 176.600 0.021 0.000 1.146 143 E CA -0.566 55.830 56.400 -0.006 0.000 0.945 143 E CB 0.385 30.072 29.700 -0.021 0.000 1.182 143 E HN 0.440 nan 8.360 nan 0.000 0.480 144 Q N 0.089 119.922 119.800 0.055 0.000 2.308 144 Q HA -0.217 4.128 4.340 0.009 0.000 0.209 144 Q C 1.428 177.461 176.000 0.055 0.000 0.985 144 Q CA 1.662 57.510 55.803 0.074 0.000 0.881 144 Q CB 0.083 28.877 28.738 0.093 0.000 0.917 144 Q HN 0.541 nan 8.270 nan 0.000 0.443 145 A N 0.657 123.497 122.820 0.033 0.000 1.832 145 A HA -0.187 4.138 4.320 0.009 0.000 0.214 145 A C 1.789 179.398 177.584 0.042 0.000 1.242 145 A CA 1.170 53.227 52.037 0.033 0.000 0.603 145 A CB -0.631 18.379 19.000 0.016 0.000 0.902 145 A HN 0.468 nan 8.150 nan 0.000 0.455 146 Q N -0.322 119.497 119.800 0.031 0.000 2.515 146 Q HA -0.075 4.270 4.340 0.009 0.000 0.215 146 Q C 1.668 177.711 176.000 0.071 0.000 0.983 146 Q CA 0.971 56.800 55.803 0.043 0.000 0.905 146 Q CB -0.440 28.305 28.738 0.012 0.000 0.961 146 Q HN 0.553 nan 8.270 nan 0.000 0.503 147 L N 0.907 122.170 121.223 0.066 0.000 1.988 147 L HA -0.054 4.291 4.340 0.009 0.000 0.207 147 L C -0.888 176.095 176.870 0.189 0.000 1.071 147 L CA 1.695 56.594 54.840 0.098 0.000 0.744 147 L CB -0.873 41.223 42.059 0.062 0.000 0.893 147 L HN 0.044 nan 8.230 nan 0.000 0.433 148 P HA -0.229 nan 4.420 nan 0.000 0.215 148 P C 1.523 178.915 177.300 0.153 0.000 1.157 148 P CA 1.473 64.663 63.100 0.150 0.000 0.874 148 P CB -0.220 31.545 31.700 0.108 0.000 0.790 149 R N -1.128 119.456 120.500 0.139 0.000 2.112 149 R HA -0.219 4.127 4.340 0.009 0.000 0.242 149 R C 2.206 178.602 176.300 0.158 0.000 1.137 149 R CA 2.301 58.477 56.100 0.127 0.000 0.944 149 R CB -1.296 29.077 30.300 0.121 0.000 0.857 149 R HN 0.245 nan 8.270 nan 0.000 0.435 150 W N 0.755 122.067 121.300 0.020 0.000 2.364 150 W HA -0.194 4.471 4.660 0.009 0.000 0.281 150 W C 1.719 178.247 176.519 0.015 0.000 1.219 150 W CA 1.370 58.722 57.345 0.011 0.000 1.220 150 W CB 0.026 29.481 29.460 -0.008 0.000 1.127 150 W HN -0.084 nan 8.180 nan 0.000 0.556 151 V N 0.853 120.912 119.914 0.241 0.000 2.273 151 V HA -0.183 3.943 4.120 0.009 0.000 0.242 151 V C 2.442 178.508 176.094 -0.047 0.000 1.035 151 V CA 2.011 64.364 62.300 0.088 0.000 1.013 151 V CB -1.739 30.210 31.823 0.209 0.000 0.652 151 V HN 0.217 nan 8.190 nan 0.000 0.452 152 A N -0.194 122.633 122.820 0.011 0.000 2.186 152 A HA 0.009 4.335 4.320 0.009 0.000 0.219 152 A C 2.221 179.772 177.584 -0.055 0.000 1.159 152 A CA 1.861 53.892 52.037 -0.010 0.000 0.680 152 A CB -0.522 18.490 19.000 0.019 0.000 0.787 152 A HN 0.572 nan 8.150 nan 0.000 0.467 153 A N -0.092 122.665 122.820 -0.105 0.000 1.844 153 A HA 0.040 4.366 4.320 0.009 0.000 0.212 153 A C 2.151 179.604 177.584 -0.219 0.000 1.221 153 A CA 1.202 53.152 52.037 -0.145 0.000 0.607 153 A CB -0.479 18.426 19.000 -0.158 0.000 0.878 153 A HN 0.480 nan 8.150 nan 0.000 0.451 154 R N -0.070 120.195 120.500 -0.392 0.000 2.105 154 R HA -0.134 4.212 4.340 0.009 0.000 0.239 154 R C 2.181 178.346 176.300 -0.226 0.000 1.135 154 R CA 1.594 57.451 56.100 -0.405 0.000 0.967 154 R CB -0.457 29.410 30.300 -0.722 0.000 0.861 154 R HN 0.432 nan 8.270 nan 0.000 0.442 155 A N 1.018 123.735 122.820 -0.171 0.000 1.903 155 A HA -0.260 4.065 4.320 0.009 0.000 0.219 155 A C 2.032 179.575 177.584 -0.068 0.000 1.191 155 A CA 2.065 54.050 52.037 -0.087 0.000 0.638 155 A CB -0.421 18.550 19.000 -0.048 0.000 0.823 155 A HN 0.383 nan 8.150 nan 0.000 0.451 156 K N -0.897 119.459 120.400 -0.073 0.000 2.031 156 K HA -0.087 4.238 4.320 0.009 0.000 0.205 156 K C 2.370 178.935 176.600 -0.058 0.000 1.049 156 K CA 1.316 57.571 56.287 -0.054 0.000 0.939 156 K CB -0.222 32.250 32.500 -0.046 0.000 0.717 156 K HN 0.542 nan 8.250 nan 0.000 0.438 157 Q N 0.243 119.994 119.800 -0.081 0.000 2.217 157 Q HA -0.174 4.171 4.340 0.009 0.000 0.209 157 Q C 1.325 177.289 176.000 -0.060 0.000 0.988 157 Q CA 1.172 56.931 55.803 -0.074 0.000 0.878 157 Q CB -0.043 28.635 28.738 -0.099 0.000 0.909 157 Q HN 0.283 nan 8.270 nan 0.000 0.424 158 L N 1.352 122.536 121.223 -0.064 0.000 2.653 158 L HA -0.030 4.315 4.340 0.009 0.000 0.232 158 L C 0.178 177.032 176.870 -0.027 0.000 1.169 158 L CA 0.187 55.000 54.840 -0.045 0.000 0.951 158 L CB -0.272 41.758 42.059 -0.049 0.000 1.181 158 L HN 0.332 nan 8.230 nan 0.000 0.460 159 N N -1.839 116.844 118.700 -0.028 0.000 2.629 159 N HA -0.308 4.438 4.740 0.009 0.000 0.246 159 N C -0.285 175.220 175.510 -0.009 0.000 1.176 159 N CA 1.306 54.346 53.050 -0.017 0.000 0.809 159 N CB -2.188 36.292 38.487 -0.011 0.000 1.175 159 N HN 0.345 nan 8.380 nan 0.000 0.577 160 L N -0.601 120.617 121.223 -0.008 0.000 2.439 160 L HA 0.225 4.570 4.340 0.009 0.000 0.269 160 L C 0.814 177.682 176.870 -0.003 0.000 1.179 160 L CA 0.092 54.935 54.840 0.005 0.000 0.828 160 L CB 0.371 42.441 42.059 0.018 0.000 1.106 160 L HN 0.167 nan 8.230 nan 0.000 0.467 161 E N 3.517 123.717 120.200 0.000 0.000 2.070 161 E HA 0.341 4.696 4.350 0.009 0.000 0.261 161 E C -0.688 175.909 176.600 -0.006 0.000 0.926 161 E CA -0.337 56.060 56.400 -0.006 0.000 0.760 161 E CB 1.603 31.297 29.700 -0.010 0.000 1.133 161 E HN 0.461 nan 8.360 nan 0.000 0.420 162 L N 2.399 123.621 121.223 -0.001 0.000 2.418 162 L HA 0.206 4.551 4.340 0.009 0.000 0.265 162 L C -0.004 176.868 176.870 0.003 0.000 1.143 162 L CA -0.384 54.460 54.840 0.006 0.000 0.809 162 L CB 0.887 42.956 42.059 0.018 0.000 1.124 162 L HN 0.350 nan 8.230 nan 0.000 0.456 163 D N 0.593 120.996 120.400 0.004 0.000 2.181 163 D HA 0.115 4.760 4.640 0.009 0.000 0.248 163 D C 0.481 176.789 176.300 0.014 0.000 1.020 163 D CA -0.463 53.538 54.000 0.001 0.000 0.891 163 D CB 1.357 42.150 40.800 -0.011 0.000 1.187 163 D HN 0.354 nan 8.370 nan 0.000 0.443 164 D N 1.088 121.496 120.400 0.013 0.000 2.191 164 D HA -0.205 4.440 4.640 0.009 0.000 0.195 164 D C 1.577 177.892 176.300 0.025 0.000 1.003 164 D CA 1.485 55.497 54.000 0.021 0.000 0.867 164 D CB 0.090 40.899 40.800 0.015 0.000 0.926 164 D HN 0.471 nan 8.370 nan 0.000 0.450 165 A N 0.063 122.892 122.820 0.016 0.000 2.030 165 A HA 0.311 4.636 4.320 0.009 0.000 0.215 165 A C 2.189 179.787 177.584 0.024 0.000 1.164 165 A CA 1.259 53.305 52.037 0.015 0.000 0.697 165 A CB -0.149 18.851 19.000 0.000 0.000 0.827 165 A HN 0.211 nan 8.150 nan 0.000 0.457 166 A N 0.436 123.272 122.820 0.027 0.000 1.898 166 A HA -0.111 4.214 4.320 0.009 0.000 0.214 166 A C 1.958 179.587 177.584 0.075 0.000 1.183 166 A CA 1.618 53.681 52.037 0.045 0.000 0.622 166 A CB -0.628 18.392 19.000 0.034 0.000 0.824 166 A HN 0.484 nan 8.150 nan 0.000 0.444 167 N N 0.178 118.920 118.700 0.070 0.000 2.091 167 N HA -0.243 4.503 4.740 0.009 0.000 0.193 167 N C 1.830 177.405 175.510 0.109 0.000 1.021 167 N CA 2.241 55.346 53.050 0.091 0.000 0.862 167 N CB -0.398 38.134 38.487 0.074 0.000 1.018 167 N HN 0.669 nan 8.380 nan 0.000 0.429 168 Q N -0.673 119.180 119.800 0.088 0.000 2.050 168 Q HA -0.054 4.292 4.340 0.009 0.000 0.202 168 Q C 2.000 178.075 176.000 0.125 0.000 0.980 168 Q CA 1.374 57.235 55.803 0.097 0.000 0.840 168 Q CB -0.091 28.685 28.738 0.064 0.000 0.898 168 Q HN 0.171 nan 8.270 nan 0.000 0.424 169 V N 0.803 120.776 119.914 0.098 0.000 2.970 169 V HA -0.151 3.975 4.120 0.009 0.000 0.260 169 V C 1.858 178.051 176.094 0.166 0.000 1.100 169 V CA 1.020 63.378 62.300 0.096 0.000 1.122 169 V CB -0.181 31.663 31.823 0.034 0.000 0.721 169 V HN 0.357 nan 8.190 nan 0.000 0.483 170 L N -1.723 119.620 121.223 0.199 0.000 2.127 170 L HA -0.126 4.220 4.340 0.009 0.000 0.203 170 L C 2.507 179.562 176.870 0.309 0.000 1.080 170 L CA 1.181 56.202 54.840 0.302 0.000 0.768 170 L CB -0.609 41.615 42.059 0.275 0.000 0.924 170 L HN 0.371 nan 8.230 nan 0.000 0.444 171 C N -0.960 118.481 119.300 0.235 0.000 2.435 171 C HA -0.206 4.259 4.460 0.009 0.000 0.279 171 C C 2.726 177.826 174.990 0.183 0.000 1.321 171 C CA 0.428 59.567 59.018 0.201 0.000 1.752 171 C CB -0.684 27.157 27.740 0.168 0.000 1.959 171 C HN 0.516 nan 8.230 nan 0.000 0.500 172 Y N 0.277 120.623 120.300 0.076 0.000 2.114 172 Y HA -0.242 4.313 4.550 0.008 0.000 0.284 172 Y C 2.573 178.486 175.900 0.023 0.000 1.143 172 Y CA 2.129 60.254 58.100 0.043 0.000 1.135 172 Y CB -0.570 37.878 38.460 -0.020 0.000 0.980 172 Y HN 0.300 nan 8.280 nan 0.000 0.499 173 C N -0.606 118.785 119.300 0.152 0.000 2.432 173 C HA -0.098 4.367 4.460 0.009 0.000 0.280 173 C C 1.637 176.361 174.990 -0.444 0.000 1.353 173 C CA 1.069 59.972 59.018 -0.192 0.000 1.766 173 C CB -1.454 25.965 27.740 -0.535 0.000 1.924 173 C HN 0.688 nan 8.230 nan 0.000 0.509 174 Y N -0.666 119.661 120.300 0.045 0.000 2.626 174 Y HA 0.228 4.785 4.550 0.010 0.000 0.248 174 Y C 0.743 176.593 175.900 -0.082 0.000 1.147 174 Y CA -0.426 57.666 58.100 -0.013 0.000 1.219 174 Y CB -0.136 38.342 38.460 0.030 0.000 1.279 174 Y HN 0.219 nan 8.280 nan 0.000 0.541 175 E N 1.127 121.328 120.200 0.001 0.000 2.829 175 E HA -0.006 4.349 4.350 0.009 0.000 0.264 175 E C 1.388 177.875 176.600 -0.188 0.000 0.922 175 E CA 1.418 57.781 56.400 -0.062 0.000 0.960 175 E CB 0.117 29.797 29.700 -0.034 0.000 0.918 175 E HN 0.661 nan 8.360 nan 0.000 0.497 176 G N 4.089 112.801 108.800 -0.145 0.000 2.196 176 G HA2 -0.337 3.628 3.960 0.009 0.000 0.268 176 G HA3 -0.337 3.628 3.960 0.009 0.000 0.268 176 G C 0.293 175.096 174.900 -0.162 0.000 0.975 176 G CA 0.594 45.592 45.100 -0.170 0.000 0.648 176 G HN 0.646 nan 8.290 nan 0.000 0.538 177 N N 0.115 118.745 118.700 -0.116 0.000 2.765 177 N HA 0.396 5.141 4.740 0.009 0.000 0.277 177 N C 1.500 176.972 175.510 -0.063 0.000 1.750 177 N CA -0.444 52.559 53.050 -0.080 0.000 0.827 177 N CB 0.008 38.492 38.487 -0.005 0.000 1.200 177 N HN 0.172 nan 8.380 nan 0.000 0.494 178 L N 0.399 121.540 121.223 -0.135 0.000 2.127 178 L HA -0.136 4.210 4.340 0.009 0.000 0.211 178 L C 1.971 178.816 176.870 -0.041 0.000 1.089 178 L CA 0.870 55.621 54.840 -0.149 0.000 0.757 178 L CB -0.144 41.716 42.059 -0.332 0.000 0.899 178 L HN 0.395 nan 8.230 nan 0.000 0.434 179 L N -0.319 120.873 121.223 -0.053 0.000 2.275 179 L HA -0.102 4.244 4.340 0.009 0.000 0.215 179 L C 2.343 179.178 176.870 -0.058 0.000 1.119 179 L CA 1.647 56.468 54.840 -0.032 0.000 0.790 179 L CB -0.303 41.731 42.059 -0.041 0.000 0.919 179 L HN 0.114 nan 8.230 nan 0.000 0.443 180 A N -1.103 121.662 122.820 -0.091 0.000 1.997 180 A HA 0.042 4.367 4.320 0.009 0.000 0.212 180 A C 2.024 179.310 177.584 -0.497 0.000 1.178 180 A CA 0.849 52.772 52.037 -0.191 0.000 0.698 180 A CB -0.603 18.370 19.000 -0.044 0.000 0.842 180 A HN 0.392 nan 8.150 nan 0.000 0.458 181 L N -0.028 120.971 121.223 -0.375 0.000 2.141 181 L HA 0.016 4.361 4.340 0.009 0.000 0.209 181 L C 2.511 179.303 176.870 -0.131 0.000 1.094 181 L CA 1.959 56.597 54.840 -0.336 0.000 0.763 181 L CB -0.629 41.453 42.059 0.038 0.000 0.908 181 L HN 0.325 nan 8.230 nan 0.000 0.437 182 A N -1.177 121.630 122.820 -0.022 0.000 1.873 182 A HA -0.221 4.104 4.320 0.009 0.000 0.215 182 A C 2.207 179.763 177.584 -0.048 0.000 1.186 182 A CA 1.645 53.696 52.037 0.023 0.000 0.616 182 A CB -0.517 18.529 19.000 0.077 0.000 0.823 182 A HN 0.611 nan 8.150 nan 0.000 0.442 183 Q N -0.732 119.016 119.800 -0.087 0.000 2.297 183 Q HA 0.012 4.358 4.340 0.009 0.000 0.204 183 Q C 2.323 178.261 176.000 -0.103 0.000 0.962 183 Q CA 0.803 56.555 55.803 -0.084 0.000 0.879 183 Q CB -0.333 28.358 28.738 -0.078 0.000 0.947 183 Q HN 0.692 nan 8.270 nan 0.000 0.462 184 A N 1.065 123.772 122.820 -0.188 0.000 1.892 184 A HA -0.208 4.117 4.320 0.009 0.000 0.218 184 A C 1.993 179.554 177.584 -0.039 0.000 1.188 184 A CA 1.274 53.218 52.037 -0.155 0.000 0.631 184 A CB -0.654 18.151 19.000 -0.324 0.000 0.822 184 A HN 0.295 nan 8.150 nan 0.000 0.447 185 L N -1.435 119.767 121.223 -0.036 0.000 2.007 185 L HA -0.155 4.191 4.340 0.009 0.000 0.205 185 L C 2.640 179.507 176.870 -0.005 0.000 1.073 185 L CA 1.579 56.417 54.840 -0.002 0.000 0.744 185 L CB -0.902 41.147 42.059 -0.017 0.000 0.898 185 L HN 0.473 nan 8.230 nan 0.000 0.435 186 E N 0.214 120.399 120.200 -0.025 0.000 2.108 186 E HA -0.327 4.029 4.350 0.009 0.000 0.203 186 E C 2.361 178.945 176.600 -0.027 0.000 1.022 186 E CA 1.677 58.061 56.400 -0.026 0.000 0.823 186 E CB -0.096 29.585 29.700 -0.032 0.000 0.744 186 E HN 0.251 nan 8.360 nan 0.000 0.456 187 R N 0.252 120.733 120.500 -0.031 0.000 2.120 187 R HA -0.126 4.219 4.340 0.009 0.000 0.234 187 R C 2.307 178.582 176.300 -0.042 0.000 1.123 187 R CA 0.918 56.994 56.100 -0.040 0.000 0.975 187 R CB -0.069 30.211 30.300 -0.034 0.000 0.866 187 R HN 0.196 nan 8.270 nan 0.000 0.446 188 L N 0.077 121.308 121.223 0.012 0.000 2.341 188 L HA -0.032 4.313 4.340 0.009 0.000 0.214 188 L C 2.398 179.327 176.870 0.098 0.000 1.115 188 L CA 0.869 55.757 54.840 0.080 0.000 0.820 188 L CB -0.040 42.130 42.059 0.185 0.000 0.944 188 L HN 0.230 nan 8.230 nan 0.000 0.452 189 S N -0.498 115.233 115.700 0.051 0.000 2.436 189 S HA -0.028 4.447 4.470 0.009 0.000 0.228 189 S C 1.883 176.487 174.600 0.007 0.000 1.014 189 S CA 0.360 58.591 58.200 0.052 0.000 0.950 189 S CB -0.301 62.917 63.200 0.030 0.000 0.784 189 S HN 0.337 nan 8.310 nan 0.000 0.504 190 L N 0.526 121.725 121.223 -0.040 0.000 2.156 190 L HA 0.077 4.422 4.340 0.009 0.000 0.208 190 L C 2.564 179.338 176.870 -0.160 0.000 1.095 190 L CA 0.842 55.635 54.840 -0.079 0.000 0.770 190 L CB -0.491 41.519 42.059 -0.081 0.000 0.914 190 L HN 0.368 nan 8.230 nan 0.000 0.439 191 L N -1.438 119.634 121.223 -0.251 0.000 2.023 191 L HA -0.118 4.227 4.340 0.009 0.000 0.205 191 L C 0.345 176.785 176.870 -0.716 0.000 1.073 191 L CA 1.213 55.682 54.840 -0.618 0.000 0.745 191 L CB -0.038 41.453 42.059 -0.947 0.000 0.900 191 L HN 0.314 nan 8.230 nan 0.000 0.435 192 W N -0.367 120.933 121.300 0.000 0.000 2.463 192 W HA 0.301 4.966 4.660 0.009 0.000 0.316 192 W C -1.997 174.520 176.519 -0.003 0.000 1.004 192 W CA -1.671 55.674 57.345 -0.001 0.000 1.309 192 W CB 0.400 29.861 29.460 0.001 0.000 1.288 192 W HN -0.055 nan 8.180 nan 0.000 0.423 193 P HA -0.128 nan 4.420 nan 0.000 0.230 193 P C 0.900 178.262 177.300 0.103 0.000 1.158 193 P CA 1.360 64.522 63.100 0.104 0.000 0.769 193 P CB 0.528 32.267 31.700 0.066 0.000 0.807 194 D N -0.219 120.265 120.400 0.140 0.000 2.126 194 D HA -0.115 4.530 4.640 0.009 0.000 0.190 194 D C 1.830 178.167 176.300 0.063 0.000 1.001 194 D CA 2.276 56.325 54.000 0.082 0.000 0.841 194 D CB -0.874 39.959 40.800 0.055 0.000 0.949 194 D HN 0.204 nan 8.370 nan 0.000 0.446 195 G N 0.021 108.876 108.800 0.092 0.000 2.176 195 G HA2 -0.310 3.655 3.960 0.009 0.000 0.253 195 G HA3 -0.310 3.655 3.960 0.009 0.000 0.253 195 G C 0.145 175.066 174.900 0.035 0.000 0.979 195 G CA 0.403 45.541 45.100 0.065 0.000 0.641 195 G HN 0.570 nan 8.290 nan 0.000 0.530 196 K N 0.727 121.131 120.400 0.007 0.000 2.253 196 K HA 0.673 4.999 4.320 0.009 0.000 0.277 196 K C 0.060 176.599 176.600 -0.102 0.000 1.053 196 K CA -0.992 55.265 56.287 -0.049 0.000 0.892 196 K CB 0.878 33.334 32.500 -0.074 0.000 1.102 196 K HN 0.154 nan 8.250 nan 0.000 0.469 197 L N 4.937 126.120 121.223 -0.068 0.000 2.494 197 L HA 0.132 4.477 4.340 0.009 0.000 0.251 197 L C 0.604 177.413 176.870 -0.101 0.000 1.119 197 L CA -0.819 53.974 54.840 -0.079 0.000 1.026 197 L CB 0.487 42.556 42.059 0.015 0.000 1.370 197 L HN 0.891 nan 8.230 nan 0.000 0.426 198 T N -1.957 112.490 114.554 -0.178 0.000 2.855 198 T HA -0.011 4.344 4.350 0.009 0.000 0.322 198 T C 1.199 175.836 174.700 -0.105 0.000 1.088 198 T CA -0.303 61.712 62.100 -0.142 0.000 1.104 198 T CB 1.314 70.071 68.868 -0.185 0.000 0.996 198 T HN 0.341 nan 8.240 nan 0.000 0.549 199 L N 3.407 124.591 121.223 -0.065 0.000 1.955 199 L HA 0.085 4.431 4.340 0.009 0.000 0.213 199 L C -0.461 176.386 176.870 -0.039 0.000 1.072 199 L CA 1.961 56.779 54.840 -0.036 0.000 0.755 199 L CB -1.423 40.620 42.059 -0.026 0.000 0.888 199 L HN 0.661 nan 8.230 nan 0.000 0.432 200 P HA -0.210 nan 4.420 nan 0.000 0.218 200 P C 1.499 178.778 177.300 -0.035 0.000 1.148 200 P CA 1.658 64.735 63.100 -0.038 0.000 0.822 200 P CB -0.156 31.516 31.700 -0.048 0.000 0.784 201 R N -0.344 120.077 120.500 -0.131 0.000 2.073 201 R HA -0.071 4.275 4.340 0.009 0.000 0.234 201 R C 2.437 178.784 176.300 0.078 0.000 1.134 201 R CA 1.243 57.211 56.100 -0.220 0.000 0.952 201 R CB -1.079 28.730 30.300 -0.817 0.000 0.850 201 R HN 0.040 nan 8.270 nan 0.000 0.433 202 V N 0.699 120.644 119.914 0.053 0.000 2.515 202 V HA -0.210 3.916 4.120 0.009 0.000 0.250 202 V C 1.980 178.161 176.094 0.144 0.000 1.058 202 V CA 1.687 64.082 62.300 0.158 0.000 1.064 202 V CB -0.284 31.607 31.823 0.112 0.000 0.675 202 V HN 0.330 nan 8.190 nan 0.000 0.461 203 E N -0.136 120.117 120.200 0.088 0.000 2.086 203 E HA -0.321 4.034 4.350 0.009 0.000 0.200 203 E C 2.217 178.873 176.600 0.093 0.000 1.012 203 E CA 1.903 58.344 56.400 0.069 0.000 0.812 203 E CB -0.139 29.581 29.700 0.033 0.000 0.743 203 E HN 0.623 nan 8.360 nan 0.000 0.453 204 Q N -1.567 118.308 119.800 0.125 0.000 2.436 204 Q HA 0.067 4.412 4.340 0.009 0.000 0.209 204 Q C 0.886 176.958 176.000 0.120 0.000 0.965 204 Q CA 0.854 56.729 55.803 0.120 0.000 0.910 204 Q CB 0.382 29.204 28.738 0.141 0.000 0.980 204 Q HN 0.261 nan 8.270 nan 0.000 0.491 205 A N -0.487 122.424 122.820 0.152 0.000 2.503 205 A HA 0.286 4.612 4.320 0.009 0.000 0.263 205 A C -0.031 177.642 177.584 0.149 0.000 1.258 205 A CA -0.238 51.876 52.037 0.128 0.000 0.936 205 A CB 0.793 19.872 19.000 0.132 0.000 1.070 205 A HN 0.084 nan 8.150 nan 0.000 0.522 206 V N 1.625 121.630 119.914 0.152 0.000 2.612 206 V HA 0.388 4.513 4.120 0.009 0.000 0.301 206 V C -0.320 175.841 176.094 0.112 0.000 1.046 206 V CA -0.486 61.923 62.300 0.182 0.000 0.946 206 V CB 1.710 33.627 31.823 0.158 0.000 1.003 206 V HN 0.818 nan 8.190 nan 0.000 0.459 207 N N 1.105 119.875 118.700 0.116 0.000 2.240 207 N HA 0.438 5.184 4.740 0.009 0.000 0.302 207 N C -1.366 174.095 175.510 -0.082 0.000 1.106 207 N CA -0.898 52.178 53.050 0.043 0.000 0.778 207 N CB 1.877 40.412 38.487 0.079 0.000 1.431 207 N HN 0.494 nan 8.380 nan 0.000 0.479 208 D N 0.898 121.275 120.400 -0.039 0.000 2.317 208 D HA 0.457 5.102 4.640 0.009 0.000 0.252 208 D C -0.975 175.290 176.300 -0.058 0.000 1.174 208 D CA -0.309 53.668 54.000 -0.039 0.000 0.866 208 D CB 0.781 41.654 40.800 0.121 0.000 1.127 208 D HN 0.743 nan 8.370 nan 0.000 0.467 209 A N 3.333 126.072 122.820 -0.134 0.000 3.464 209 A HA 0.594 4.920 4.320 0.009 0.000 0.243 209 A C -0.301 177.232 177.584 -0.085 0.000 1.100 209 A CA -0.267 51.734 52.037 -0.060 0.000 0.957 209 A CB -0.028 19.000 19.000 0.047 0.000 1.340 209 A HN 0.637 nan 8.150 nan 0.000 0.645 210 A N 0.475 123.180 122.820 -0.191 0.000 2.316 210 A HA 0.654 4.979 4.320 0.009 0.000 0.284 210 A C -0.285 177.000 177.584 -0.499 0.000 1.115 210 A CA -0.254 51.546 52.037 -0.394 0.000 0.812 210 A CB 0.165 18.815 19.000 -0.582 0.000 1.064 210 A HN 0.996 nan 8.150 nan 0.000 0.489 211 H N 0.974 119.661 119.070 -0.639 0.000 2.504 211 H HA 0.627 5.189 4.556 0.009 0.000 0.322 211 H C -1.302 173.515 175.328 -0.852 0.000 1.055 211 H CA -0.359 55.366 56.048 -0.538 0.000 1.231 211 H CB 0.378 29.963 29.762 -0.295 0.000 1.417 211 H HN 0.476 nan 8.280 nan 0.000 0.472 212 F N 1.722 121.362 119.950 -0.517 0.000 2.541 212 F HA 0.390 4.924 4.527 0.011 0.000 0.331 212 F C 0.681 176.121 175.800 -0.601 0.000 1.057 212 F CA -0.844 56.781 58.000 -0.625 0.000 0.975 212 F CB 1.932 40.676 39.000 -0.427 0.000 1.246 212 F HN 0.523 nan 8.300 nan 0.000 0.484 213 T N -2.314 112.105 114.554 -0.224 0.000 2.945 213 T HA 0.374 4.729 4.350 0.009 0.000 0.286 213 T C -2.288 172.439 174.700 0.046 0.000 1.025 213 T CA -2.250 59.844 62.100 -0.010 0.000 1.039 213 T CB 1.836 70.841 68.868 0.229 0.000 1.068 213 T HN 0.211 nan 8.240 nan 0.000 0.497 214 P HA -0.060 nan 4.420 nan 0.000 0.217 214 P C 1.063 178.381 177.300 0.029 0.000 1.148 214 P CA 1.217 64.246 63.100 -0.119 0.000 0.834 214 P CB -0.220 31.274 31.700 -0.342 0.000 0.783 215 F N -1.467 118.625 119.950 0.237 0.000 2.134 215 F HA -0.213 4.319 4.527 0.008 0.000 0.299 215 F C 2.626 178.534 175.800 0.180 0.000 1.097 215 F CA 1.215 59.317 58.000 0.170 0.000 1.264 215 F CB -1.169 37.886 39.000 0.092 0.000 1.001 215 F HN 0.137 nan 8.300 nan 0.000 0.479 216 H N -2.143 117.087 119.070 0.267 0.000 2.460 216 H HA -0.261 4.300 4.556 0.008 0.000 0.297 216 H C 1.952 177.353 175.328 0.121 0.000 1.103 216 H CA 1.550 57.700 56.048 0.170 0.000 1.292 216 H CB -0.404 29.478 29.762 0.201 0.000 1.376 216 H HN 0.475 nan 8.280 nan 0.000 0.531 217 W N 2.056 123.395 121.300 0.064 0.000 2.444 217 W HA -0.161 4.503 4.660 0.007 0.000 0.308 217 W C 2.609 179.127 176.519 -0.001 0.000 1.183 217 W CA 1.769 59.100 57.345 -0.023 0.000 1.340 217 W CB -0.707 28.731 29.460 -0.036 0.000 1.138 217 W HN -0.009 nan 8.180 nan 0.000 0.510 218 V N -0.075 119.833 119.914 -0.011 0.000 2.392 218 V HA -0.277 3.849 4.120 0.009 0.000 0.249 218 V C 1.897 177.911 176.094 -0.134 0.000 1.059 218 V CA 2.614 64.786 62.300 -0.214 0.000 1.051 218 V CB -1.192 30.602 31.823 -0.048 0.000 0.658 218 V HN 0.041 nan 8.190 nan 0.000 0.455 219 D N 1.656 122.036 120.400 -0.033 0.000 2.106 219 D HA -0.163 4.482 4.640 0.009 0.000 0.191 219 D C 2.337 178.587 176.300 -0.083 0.000 0.997 219 D CA 2.441 56.406 54.000 -0.060 0.000 0.834 219 D CB -0.700 40.063 40.800 -0.062 0.000 0.956 219 D HN 0.623 nan 8.370 nan 0.000 0.448 220 A N 0.204 122.979 122.820 -0.075 0.000 1.933 220 A HA -0.129 4.196 4.320 0.009 0.000 0.218 220 A C 2.397 179.902 177.584 -0.132 0.000 1.175 220 A CA 1.021 53.010 52.037 -0.079 0.000 0.628 220 A CB -0.708 18.267 19.000 -0.042 0.000 0.814 220 A HN 0.222 nan 8.150 nan 0.000 0.444 221 L N -0.749 120.328 121.223 -0.243 0.000 2.005 221 L HA -0.156 4.189 4.340 0.009 0.000 0.207 221 L C 2.523 179.299 176.870 -0.157 0.000 1.072 221 L CA 1.060 55.748 54.840 -0.253 0.000 0.744 221 L CB -0.687 41.113 42.059 -0.432 0.000 0.895 221 L HN 0.339 nan 8.230 nan 0.000 0.433 222 L N -0.685 120.451 121.223 -0.144 0.000 2.103 222 L HA -0.310 4.035 4.340 0.009 0.000 0.215 222 L C 2.441 179.273 176.870 -0.063 0.000 1.080 222 L CA 1.709 56.496 54.840 -0.088 0.000 0.764 222 L CB -0.343 41.671 42.059 -0.074 0.000 0.890 222 L HN 0.425 nan 8.230 nan 0.000 0.435 223 M N -1.789 117.773 119.600 -0.064 0.000 2.502 223 M HA 0.112 4.597 4.480 0.009 0.000 0.243 223 M C 1.378 177.654 176.300 -0.040 0.000 1.130 223 M CA 0.762 56.036 55.300 -0.044 0.000 1.055 223 M CB 0.523 33.100 32.600 -0.039 0.000 1.457 223 M HN 0.414 nan 8.290 nan 0.000 0.488 224 G N 1.370 110.138 108.800 -0.052 0.000 2.179 224 G HA2 -0.253 3.712 3.960 0.009 0.000 0.260 224 G HA3 -0.253 3.712 3.960 0.009 0.000 0.260 224 G C -0.071 174.802 174.900 -0.045 0.000 0.977 224 G CA -0.120 44.952 45.100 -0.048 0.000 0.641 224 G HN 0.461 nan 8.290 nan 0.000 0.533 225 K N 1.270 121.648 120.400 -0.037 0.000 2.338 225 K HA 0.420 4.746 4.320 0.009 0.000 0.290 225 K C 1.463 178.053 176.600 -0.016 0.000 1.069 225 K CA 0.439 56.714 56.287 -0.021 0.000 0.941 225 K CB 1.116 33.611 32.500 -0.009 0.000 1.023 225 K HN 0.390 nan 8.250 nan 0.000 0.477 226 S N 2.802 118.494 115.700 -0.012 0.000 2.468 226 S HA -0.077 4.399 4.470 0.009 0.000 0.226 226 S C 1.841 176.464 174.600 0.037 0.000 1.051 226 S CA 0.002 58.205 58.200 0.005 0.000 0.943 226 S CB 0.058 63.250 63.200 -0.013 0.000 0.810 226 S HN 0.603 nan 8.310 nan 0.000 0.509 227 K N 1.462 121.881 120.400 0.031 0.000 2.063 227 K HA -0.133 4.192 4.320 0.009 0.000 0.208 227 K C 2.474 179.124 176.600 0.084 0.000 1.048 227 K CA 1.323 57.642 56.287 0.053 0.000 0.928 227 K CB -0.213 32.309 32.500 0.038 0.000 0.713 227 K HN 0.395 nan 8.250 nan 0.000 0.442 228 R N 0.403 120.943 120.500 0.066 0.000 2.082 228 R HA -0.185 4.160 4.340 0.009 0.000 0.234 228 R C 2.146 178.481 176.300 0.059 0.000 1.136 228 R CA 1.865 58.001 56.100 0.059 0.000 0.935 228 R CB -0.601 29.714 30.300 0.025 0.000 0.842 228 R HN 0.285 nan 8.270 nan 0.000 0.430 229 A N 1.170 124.034 122.820 0.074 0.000 1.870 229 A HA -0.248 4.077 4.320 0.009 0.000 0.219 229 A C 2.259 179.963 177.584 0.200 0.000 1.224 229 A CA 2.044 54.188 52.037 0.179 0.000 0.650 229 A CB -1.093 17.999 19.000 0.153 0.000 0.836 229 A HN 0.420 nan 8.150 nan 0.000 0.454 230 L N -1.634 119.685 121.223 0.160 0.000 2.129 230 L HA -0.249 4.096 4.340 0.009 0.000 0.212 230 L C 2.640 179.579 176.870 0.115 0.000 1.087 230 L CA 2.178 57.100 54.840 0.137 0.000 0.757 230 L CB -0.933 41.196 42.059 0.118 0.000 0.896 230 L HN 0.704 nan 8.230 nan 0.000 0.434 231 H N 0.515 119.591 119.070 0.010 0.000 2.299 231 H HA -0.108 4.453 4.556 0.009 0.000 0.302 231 H C 2.219 177.497 175.328 -0.083 0.000 1.078 231 H CA 1.631 57.675 56.048 -0.006 0.000 1.323 231 H CB -0.063 29.702 29.762 0.005 0.000 1.381 231 H HN 0.128 nan 8.280 nan 0.000 0.498 232 I N 0.113 120.543 120.570 -0.233 0.000 2.248 232 I HA -0.293 3.882 4.170 0.009 0.000 0.248 232 I C 2.317 178.280 176.117 -0.257 0.000 1.107 232 I CA 1.090 62.097 61.300 -0.487 0.000 1.373 232 I CB -0.387 37.293 38.000 -0.533 0.000 1.055 232 I HN 0.309 nan 8.210 nan 0.000 0.418 233 L N 0.242 121.359 121.223 -0.178 0.000 1.976 233 L HA -0.264 4.081 4.340 0.009 0.000 0.209 233 L C 2.760 179.487 176.870 -0.240 0.000 1.071 233 L CA 1.734 56.467 54.840 -0.178 0.000 0.746 233 L CB -0.791 41.240 42.059 -0.047 0.000 0.890 233 L HN 0.379 nan 8.230 nan 0.000 0.432 234 Q N -0.479 119.199 119.800 -0.204 0.000 2.234 234 Q HA -0.257 4.089 4.340 0.009 0.000 0.206 234 Q C 2.052 177.883 176.000 -0.281 0.000 0.980 234 Q CA 1.403 57.054 55.803 -0.252 0.000 0.869 234 Q CB 0.108 28.766 28.738 -0.133 0.000 0.912 234 Q HN 0.502 nan 8.270 nan 0.000 0.436 235 Q N 0.287 119.934 119.800 -0.255 0.000 2.096 235 Q HA 0.012 4.357 4.340 0.009 0.000 0.197 235 Q C 2.236 178.113 176.000 -0.205 0.000 0.964 235 Q CA 0.628 56.305 55.803 -0.210 0.000 0.838 235 Q CB -0.150 28.506 28.738 -0.137 0.000 0.906 235 Q HN 0.443 nan 8.270 nan 0.000 0.444 236 L N 0.283 121.392 121.223 -0.191 0.000 2.191 236 L HA -0.183 4.162 4.340 0.009 0.000 0.212 236 L C 2.586 179.318 176.870 -0.229 0.000 1.103 236 L CA 0.969 55.715 54.840 -0.156 0.000 0.769 236 L CB -0.167 41.845 42.059 -0.078 0.000 0.908 236 L HN 0.203 nan 8.230 nan 0.000 0.438 237 R N 0.074 120.229 120.500 -0.576 0.000 2.064 237 R HA -0.091 4.254 4.340 0.009 0.000 0.228 237 R C 2.075 178.127 176.300 -0.414 0.000 1.144 237 R CA 1.105 56.699 56.100 -0.843 0.000 0.932 237 R CB -0.242 29.332 30.300 -1.210 0.000 0.833 237 R HN 0.276 nan 8.270 nan 0.000 0.429 238 L N 0.805 121.831 121.223 -0.330 0.000 2.642 238 L HA -0.092 4.253 4.340 0.009 0.000 0.236 238 L C 1.256 178.040 176.870 -0.142 0.000 1.169 238 L CA 0.985 55.701 54.840 -0.207 0.000 0.851 238 L CB -0.406 41.553 42.059 -0.167 0.000 0.968 238 L HN 0.307 nan 8.230 nan 0.000 0.453 239 E N 0.402 120.517 120.200 -0.143 0.000 2.452 239 E HA 0.096 4.451 4.350 0.009 0.000 0.197 239 E C 1.158 177.725 176.600 -0.054 0.000 1.022 239 E CA 0.370 56.718 56.400 -0.087 0.000 0.890 239 E CB 0.396 30.032 29.700 -0.107 0.000 0.918 239 E HN 0.504 nan 8.360 nan 0.000 0.496 240 G N 2.103 110.866 108.800 -0.061 0.000 2.256 240 G HA2 -0.250 3.716 3.960 0.009 0.000 0.272 240 G HA3 -0.250 3.716 3.960 0.009 0.000 0.272 240 G C 0.036 174.968 174.900 0.053 0.000 1.076 240 G CA 0.336 45.435 45.100 -0.001 0.000 0.882 240 G HN 0.165 nan 8.290 nan 0.000 0.497 241 S N 0.534 116.286 115.700 0.087 0.000 2.564 241 S HA 0.314 4.789 4.470 0.009 0.000 0.278 241 S C 0.694 175.366 174.600 0.119 0.000 1.333 241 S CA -0.412 57.838 58.200 0.083 0.000 1.048 241 S CB 0.709 63.937 63.200 0.047 0.000 0.900 241 S HN 0.401 nan 8.310 nan 0.000 0.505 242 E N 3.625 123.841 120.200 0.028 0.000 2.351 242 E HA 0.062 4.418 4.350 0.009 0.000 0.266 242 E C -1.745 174.791 176.600 -0.107 0.000 1.031 242 E CA -1.616 54.778 56.400 -0.010 0.000 0.911 242 E CB 0.454 30.142 29.700 -0.020 0.000 0.986 242 E HN 0.355 nan 8.360 nan 0.000 0.446 243 P HA -0.113 nan 4.420 nan 0.000 0.223 243 P C 1.323 178.435 177.300 -0.313 0.000 1.151 243 P CA 0.485 63.292 63.100 -0.488 0.000 0.787 243 P CB 0.217 31.480 31.700 -0.728 0.000 0.788 244 V N -0.263 119.540 119.914 -0.185 0.000 2.324 244 V HA -0.263 3.862 4.120 0.009 0.000 0.250 244 V C 2.278 178.308 176.094 -0.107 0.000 1.060 244 V CA 1.691 63.918 62.300 -0.121 0.000 1.042 244 V CB -1.388 30.392 31.823 -0.071 0.000 0.650 244 V HN 0.093 nan 8.190 nan 0.000 0.450 245 I N -0.338 120.166 120.570 -0.110 0.000 2.286 245 I HA -0.218 3.957 4.170 0.009 0.000 0.248 245 I C 2.398 178.451 176.117 -0.107 0.000 1.115 245 I CA 1.392 62.636 61.300 -0.094 0.000 1.392 245 I CB -0.331 37.610 38.000 -0.098 0.000 1.065 245 I HN 0.276 nan 8.210 nan 0.000 0.418 246 L N 0.163 121.288 121.223 -0.163 0.000 1.976 246 L HA -0.219 4.126 4.340 0.009 0.000 0.209 246 L C 2.623 179.503 176.870 0.017 0.000 1.071 246 L CA 1.497 56.258 54.840 -0.131 0.000 0.746 246 L CB -0.859 40.952 42.059 -0.413 0.000 0.890 246 L HN 0.266 nan 8.230 nan 0.000 0.432 247 L N -0.314 120.878 121.223 -0.052 0.000 1.997 247 L HA -0.271 4.075 4.340 0.009 0.000 0.216 247 L C 2.974 179.861 176.870 0.029 0.000 1.074 247 L CA 1.538 56.379 54.840 0.002 0.000 0.763 247 L CB -0.794 41.235 42.059 -0.050 0.000 0.890 247 L HN 0.352 nan 8.230 nan 0.000 0.434 248 R N -0.248 120.256 120.500 0.007 0.000 2.148 248 R HA -0.087 4.259 4.340 0.009 0.000 0.227 248 R C 2.252 178.583 176.300 0.051 0.000 1.103 248 R CA 1.796 57.911 56.100 0.024 0.000 0.983 248 R CB -0.860 29.449 30.300 0.016 0.000 0.874 248 R HN 0.593 nan 8.270 nan 0.000 0.451 249 T N -0.822 113.765 114.554 0.056 0.000 2.978 249 T HA -0.033 4.322 4.350 0.009 0.000 0.262 249 T C 1.919 176.686 174.700 0.111 0.000 1.063 249 T CA 0.328 62.484 62.100 0.094 0.000 1.140 249 T CB -0.242 68.644 68.868 0.030 0.000 0.886 249 T HN 0.106 nan 8.240 nan 0.000 0.470 250 L N 1.118 122.419 121.223 0.129 0.000 2.191 250 L HA 0.071 4.417 4.340 0.009 0.000 0.212 250 L C 2.558 179.441 176.870 0.022 0.000 1.103 250 L CA 1.666 56.537 54.840 0.052 0.000 0.769 250 L CB -0.766 41.339 42.059 0.077 0.000 0.908 250 L HN 0.385 nan 8.230 nan 0.000 0.438 251 Q N -0.671 119.156 119.800 0.045 0.000 2.096 251 Q HA -0.174 4.171 4.340 0.009 0.000 0.197 251 Q C 2.324 178.347 176.000 0.038 0.000 0.964 251 Q CA 0.942 56.764 55.803 0.031 0.000 0.838 251 Q CB -0.065 28.690 28.738 0.029 0.000 0.906 251 Q HN 0.486 nan 8.270 nan 0.000 0.444 252 R N 0.022 120.559 120.500 0.061 0.000 2.117 252 R HA -0.143 4.202 4.340 0.009 0.000 0.243 252 R C 2.027 178.360 176.300 0.055 0.000 1.143 252 R CA 1.621 57.764 56.100 0.071 0.000 0.968 252 R CB 0.092 30.456 30.300 0.108 0.000 0.863 252 R HN 0.323 nan 8.270 nan 0.000 0.444 253 E N 0.106 120.333 120.200 0.045 0.000 2.140 253 E HA -0.089 4.267 4.350 0.009 0.000 0.191 253 E C 1.936 178.534 176.600 -0.003 0.000 0.973 253 E CA 0.445 56.859 56.400 0.023 0.000 0.829 253 E CB -0.112 29.596 29.700 0.013 0.000 0.781 253 E HN 0.186 nan 8.360 nan 0.000 0.466 254 L N 0.872 122.087 121.223 -0.013 0.000 2.093 254 L HA -0.069 4.276 4.340 0.009 0.000 0.208 254 L C 2.150 179.012 176.870 -0.014 0.000 1.085 254 L CA 1.103 55.929 54.840 -0.024 0.000 0.755 254 L CB -0.160 41.881 42.059 -0.030 0.000 0.904 254 L HN 0.038 nan 8.230 nan 0.000 0.435 255 L N -1.438 119.784 121.223 -0.002 0.000 2.109 255 L HA -0.154 4.192 4.340 0.009 0.000 0.207 255 L C 2.460 179.324 176.870 -0.010 0.000 1.086 255 L CA 0.840 55.680 54.840 -0.001 0.000 0.760 255 L CB -0.546 41.520 42.059 0.012 0.000 0.910 255 L HN 0.334 nan 8.230 nan 0.000 0.437 256 L N 0.116 121.333 121.223 -0.010 0.000 1.989 256 L HA -0.241 4.105 4.340 0.009 0.000 0.211 256 L C 2.464 179.292 176.870 -0.070 0.000 1.071 256 L CA 1.657 56.469 54.840 -0.046 0.000 0.749 256 L CB -0.367 41.677 42.059 -0.024 0.000 0.890 256 L HN 0.082 nan 8.230 nan 0.000 0.431 257 L N -1.603 119.597 121.223 -0.037 0.000 1.978 257 L HA -0.334 4.012 4.340 0.009 0.000 0.218 257 L C 2.502 179.348 176.870 -0.041 0.000 1.075 257 L CA 1.866 56.685 54.840 -0.034 0.000 0.767 257 L CB -0.957 41.089 42.059 -0.022 0.000 0.890 257 L HN 0.151 nan 8.230 nan 0.000 0.434 258 V N 0.269 120.165 119.914 -0.030 0.000 2.252 258 V HA -0.392 3.733 4.120 0.009 0.000 0.255 258 V C 2.257 178.334 176.094 -0.030 0.000 1.071 258 V CA 2.538 64.823 62.300 -0.024 0.000 1.050 258 V CB -0.739 31.075 31.823 -0.015 0.000 0.654 258 V HN 0.538 nan 8.190 nan 0.000 0.448 259 N N -0.785 117.890 118.700 -0.042 0.000 2.331 259 N HA -0.029 4.716 4.740 0.009 0.000 0.180 259 N C 1.558 177.028 175.510 -0.067 0.000 1.019 259 N CA 1.046 54.073 53.050 -0.038 0.000 0.881 259 N CB -0.115 38.362 38.487 -0.016 0.000 0.972 259 N HN 0.475 nan 8.380 nan 0.000 0.435 260 L N -0.136 121.013 121.223 -0.123 0.000 2.023 260 L HA -0.033 4.312 4.340 0.009 0.000 0.205 260 L C 2.189 179.012 176.870 -0.079 0.000 1.073 260 L CA 0.871 55.629 54.840 -0.136 0.000 0.745 260 L CB -0.499 41.449 42.059 -0.184 0.000 0.900 260 L HN 0.072 nan 8.230 nan 0.000 0.435 261 K N 0.394 120.760 120.400 -0.057 0.000 2.293 261 K HA -0.200 4.125 4.320 0.009 0.000 0.204 261 K C 2.124 178.717 176.600 -0.012 0.000 1.045 261 K CA 1.361 57.629 56.287 -0.033 0.000 0.933 261 K CB -0.034 32.452 32.500 -0.022 0.000 0.736 261 K HN 0.159 nan 8.250 nan 0.000 0.463 262 R N -0.460 120.037 120.500 -0.006 0.000 2.052 262 R HA -0.021 4.324 4.340 0.009 0.000 0.226 262 R C 2.256 178.587 176.300 0.050 0.000 1.145 262 R CA 1.633 57.745 56.100 0.021 0.000 0.952 262 R CB -0.221 30.086 30.300 0.011 0.000 0.847 262 R HN 0.342 nan 8.270 nan 0.000 0.431 263 Q N 0.577 120.394 119.800 0.027 0.000 2.437 263 Q HA -0.079 4.266 4.340 0.009 0.000 0.210 263 Q C 1.906 177.940 176.000 0.056 0.000 0.972 263 Q CA 1.347 57.178 55.803 0.046 0.000 0.903 263 Q CB -0.006 28.747 28.738 0.025 0.000 0.967 263 Q HN 0.303 nan 8.270 nan 0.000 0.486 264 S N 0.252 115.957 115.700 0.009 0.000 2.447 264 S HA -0.047 4.428 4.470 0.009 0.000 0.233 264 S C 1.993 176.592 174.600 -0.002 0.000 1.006 264 S CA 0.700 58.886 58.200 -0.024 0.000 0.957 264 S CB -0.024 63.143 63.200 -0.055 0.000 0.773 264 S HN 0.389 nan 8.310 nan 0.000 0.507 265 A N 1.266 124.103 122.820 0.028 0.000 1.970 265 A HA 0.035 4.360 4.320 0.009 0.000 0.216 265 A C 2.115 179.640 177.584 -0.098 0.000 1.170 265 A CA 1.030 53.046 52.037 -0.035 0.000 0.645 265 A CB -0.743 18.224 19.000 -0.055 0.000 0.816 265 A HN 0.731 nan 8.150 nan 0.000 0.447 266 H N -0.114 118.944 119.070 -0.021 0.000 2.287 266 H HA 0.016 4.577 4.556 0.009 0.000 0.309 266 H C 0.921 176.237 175.328 -0.020 0.000 1.059 266 H CA 1.551 57.589 56.048 -0.017 0.000 1.357 266 H CB -0.344 29.410 29.762 -0.014 0.000 1.409 266 H HN 0.577 nan 8.280 nan 0.000 0.515 267 T N 0.360 114.981 114.554 0.112 0.000 2.952 267 T HA 0.402 4.758 4.350 0.009 0.000 0.286 267 T C -2.570 172.130 174.700 -0.000 0.000 1.024 267 T CA -2.047 60.078 62.100 0.042 0.000 1.029 267 T CB 2.240 71.128 68.868 0.033 0.000 1.094 267 T HN -0.053 nan 8.240 nan 0.000 0.515 268 P HA 0.252 nan 4.420 nan 0.000 0.274 268 P C 0.872 178.131 177.300 -0.068 0.000 1.256 268 P CA -0.843 62.242 63.100 -0.025 0.000 0.795 268 P CB 0.432 32.128 31.700 -0.007 0.000 1.038 269 L N 0.955 122.124 121.223 -0.089 0.000 2.017 269 L HA -0.090 4.255 4.340 0.009 0.000 0.208 269 L C 2.375 179.099 176.870 -0.243 0.000 1.073 269 L CA 1.855 56.563 54.840 -0.220 0.000 0.745 269 L CB -0.974 41.009 42.059 -0.126 0.000 0.894 269 L HN 0.279 nan 8.230 nan 0.000 0.432 270 R N -0.980 119.514 120.500 -0.010 0.000 2.127 270 R HA -0.153 4.192 4.340 0.009 0.000 0.238 270 R C 2.090 178.444 176.300 0.089 0.000 1.134 270 R CA 1.268 57.441 56.100 0.121 0.000 0.975 270 R CB -0.369 29.994 30.300 0.104 0.000 0.865 270 R HN 0.545 nan 8.270 nan 0.000 0.447 271 A N 0.794 123.628 122.820 0.023 0.000 1.897 271 A HA -0.081 4.244 4.320 0.009 0.000 0.215 271 A C 2.146 179.746 177.584 0.027 0.000 1.181 271 A CA 0.809 52.861 52.037 0.026 0.000 0.620 271 A CB -0.380 18.625 19.000 0.009 0.000 0.821 271 A HN 0.184 nan 8.150 nan 0.000 0.443 272 L N -1.698 119.503 121.223 -0.036 0.000 2.046 272 L HA -0.171 4.175 4.340 0.009 0.000 0.208 272 L C 2.469 179.400 176.870 0.102 0.000 1.077 272 L CA 1.275 56.113 54.840 -0.002 0.000 0.747 272 L CB -0.698 41.279 42.059 -0.138 0.000 0.896 272 L HN 0.335 nan 8.230 nan 0.000 0.432 273 F N 0.587 120.597 119.950 0.101 0.000 2.161 273 F HA -0.248 4.284 4.527 0.008 0.000 0.300 273 F C 2.403 178.260 175.800 0.095 0.000 1.089 273 F CA 1.147 59.201 58.000 0.090 0.000 1.282 273 F CB -0.694 38.339 39.000 0.056 0.000 1.010 273 F HN 0.177 nan 8.300 nan 0.000 0.485 274 D N -0.014 120.532 120.400 0.243 0.000 2.091 274 D HA -0.117 4.528 4.640 0.009 0.000 0.199 274 D C 2.254 178.606 176.300 0.087 0.000 0.980 274 D CA 0.903 54.983 54.000 0.134 0.000 0.831 274 D CB -0.349 40.504 40.800 0.088 0.000 0.987 274 D HN 0.197 nan 8.370 nan 0.000 0.460 275 K N 0.082 120.518 120.400 0.059 0.000 2.107 275 K HA -0.188 4.138 4.320 0.009 0.000 0.211 275 K C 1.869 178.402 176.600 -0.111 0.000 1.049 275 K CA 1.208 57.465 56.287 -0.050 0.000 0.927 275 K CB -0.188 32.252 32.500 -0.100 0.000 0.714 275 K HN 0.421 nan 8.250 nan 0.000 0.452 276 H N -0.338 118.761 119.070 0.048 0.000 2.563 276 H HA 0.160 4.722 4.556 0.010 0.000 0.264 276 H C -0.157 175.202 175.328 0.051 0.000 0.957 276 H CA 0.182 56.263 56.048 0.054 0.000 1.173 276 H CB 0.483 30.294 29.762 0.080 0.000 1.420 276 H HN 0.123 nan 8.280 nan 0.000 0.551 277 R N 0.353 120.938 120.500 0.140 0.000 3.055 277 R HA -0.104 4.241 4.340 0.009 0.000 0.265 277 R C -1.124 175.230 176.300 0.091 0.000 0.947 277 R CA -0.048 56.088 56.100 0.060 0.000 0.652 277 R CB -1.959 28.336 30.300 -0.008 0.000 1.367 277 R HN -0.059 nan 8.270 nan 0.000 0.441 278 V N 2.519 122.518 119.914 0.142 0.000 2.334 278 V HA 0.150 4.275 4.120 0.009 0.000 0.267 278 V C 0.738 176.904 176.094 0.120 0.000 1.040 278 V CA -0.472 61.919 62.300 0.152 0.000 0.866 278 V CB 0.358 32.285 31.823 0.172 0.000 1.019 278 V HN 0.368 nan 8.190 nan 0.000 0.468 279 W N 4.331 125.606 121.300 -0.042 0.000 2.674 279 W HA -0.091 4.575 4.660 0.010 0.000 0.326 279 W C 1.711 178.173 176.519 -0.095 0.000 1.006 279 W CA 0.381 57.689 57.345 -0.063 0.000 1.185 279 W CB 0.338 29.753 29.460 -0.076 0.000 1.107 279 W HN 0.606 nan 8.180 nan 0.000 0.550 280 Q N 2.647 122.538 119.800 0.152 0.000 2.152 280 Q HA -0.261 4.084 4.340 0.009 0.000 0.206 280 Q C 1.782 177.784 176.000 0.002 0.000 0.985 280 Q CA 2.179 58.007 55.803 0.042 0.000 0.863 280 Q CB -0.613 28.147 28.738 0.037 0.000 0.904 280 Q HN 0.746 nan 8.270 nan 0.000 0.422 281 N N 0.147 118.871 118.700 0.040 0.000 2.396 281 N HA -0.110 4.635 4.740 0.009 0.000 0.180 281 N C 1.483 176.944 175.510 -0.081 0.000 1.028 281 N CA 0.701 53.735 53.050 -0.028 0.000 0.893 281 N CB -0.292 38.174 38.487 -0.036 0.000 0.967 281 N HN 0.057 nan 8.380 nan 0.000 0.440 282 R N 0.557 121.008 120.500 -0.082 0.000 2.148 282 R HA 0.151 4.497 4.340 0.009 0.000 0.223 282 R C 1.763 177.951 176.300 -0.187 0.000 1.088 282 R CA 0.424 56.451 56.100 -0.122 0.000 0.985 282 R CB -0.113 30.136 30.300 -0.084 0.000 0.880 282 R HN 0.433 nan 8.270 nan 0.000 0.451 283 R N -0.443 119.895 120.500 -0.270 0.000 2.120 283 R HA -0.062 4.283 4.340 0.009 0.000 0.234 283 R C 2.232 178.269 176.300 -0.438 0.000 1.123 283 R CA 1.309 57.055 56.100 -0.590 0.000 0.975 283 R CB -0.453 29.457 30.300 -0.650 0.000 0.866 283 R HN 0.247 nan 8.270 nan 0.000 0.446 284 G N 1.237 109.911 108.800 -0.211 0.000 2.434 284 G HA2 -0.267 3.699 3.960 0.009 0.000 0.214 284 G HA3 -0.267 3.699 3.960 0.009 0.000 0.214 284 G C 1.484 176.342 174.900 -0.071 0.000 1.202 284 G CA 0.462 45.499 45.100 -0.105 0.000 0.788 284 G HN 0.122 nan 8.290 nan 0.000 0.539 285 M N -0.154 119.398 119.600 -0.079 0.000 2.113 285 M HA -0.189 4.296 4.480 0.009 0.000 0.255 285 M C 2.706 178.989 176.300 -0.028 0.000 1.073 285 M CA 1.804 57.070 55.300 -0.056 0.000 1.091 285 M CB -0.204 32.351 32.600 -0.075 0.000 1.309 285 M HN 0.173 nan 8.290 nan 0.000 0.407 286 M N -0.589 118.991 119.600 -0.033 0.000 2.082 286 M HA -0.185 4.300 4.480 0.009 0.000 0.258 286 M C 2.312 178.700 176.300 0.146 0.000 1.071 286 M CA 2.169 57.508 55.300 0.064 0.000 1.103 286 M CB -2.095 30.575 32.600 0.116 0.000 1.307 286 M HN 0.506 nan 8.290 nan 0.000 0.409 287 G N -0.050 108.875 108.800 0.207 0.000 2.553 287 G HA2 -0.330 3.635 3.960 0.009 0.000 0.218 287 G HA3 -0.330 3.635 3.960 0.009 0.000 0.218 287 G C 1.325 176.283 174.900 0.096 0.000 1.195 287 G CA 1.708 46.935 45.100 0.211 0.000 0.779 287 G HN 0.510 nan 8.290 nan 0.000 0.577 288 E N 1.215 121.448 120.200 0.055 0.000 2.086 288 E HA -0.182 4.173 4.350 0.009 0.000 0.205 288 E C 2.664 179.277 176.600 0.022 0.000 1.027 288 E CA 2.199 58.615 56.400 0.027 0.000 0.830 288 E CB -0.879 28.825 29.700 0.006 0.000 0.751 288 E HN 0.368 nan 8.360 nan 0.000 0.456 289 A N 0.466 123.298 122.820 0.020 0.000 1.845 289 A HA -0.146 4.180 4.320 0.009 0.000 0.215 289 A C 2.498 180.093 177.584 0.017 0.000 1.195 289 A CA 1.712 53.755 52.037 0.010 0.000 0.616 289 A CB -1.054 17.946 19.000 0.001 0.000 0.832 289 A HN 0.366 nan 8.150 nan 0.000 0.443 290 L N -0.034 121.210 121.223 0.035 0.000 2.137 290 L HA -0.277 4.068 4.340 0.009 0.000 0.213 290 L C 2.378 179.257 176.870 0.015 0.000 1.085 290 L CA 1.390 56.244 54.840 0.024 0.000 0.760 290 L CB -0.584 41.494 42.059 0.032 0.000 0.893 290 L HN 0.472 nan 8.230 nan 0.000 0.434 291 N N -0.201 118.513 118.700 0.022 0.000 2.216 291 N HA -0.163 4.582 4.740 0.009 0.000 0.183 291 N C 1.944 177.461 175.510 0.012 0.000 1.017 291 N CA 1.054 54.114 53.050 0.016 0.000 0.861 291 N CB -0.065 38.435 38.487 0.021 0.000 0.986 291 N HN 0.378 nan 8.380 nan 0.000 0.428 292 R N 0.476 120.984 120.500 0.013 0.000 2.161 292 R HA 0.110 4.456 4.340 0.009 0.000 0.213 292 R C 0.213 176.523 176.300 0.017 0.000 1.055 292 R CA 0.304 56.413 56.100 0.014 0.000 0.996 292 R CB 0.094 30.401 30.300 0.011 0.000 0.901 292 R HN 0.044 nan 8.270 nan 0.000 0.456 293 L N 2.850 124.080 121.223 0.010 0.000 2.275 293 L HA 0.257 4.603 4.340 0.009 0.000 0.288 293 L C 0.130 177.001 176.870 0.002 0.000 1.046 293 L CA -0.843 54.002 54.840 0.008 0.000 0.805 293 L CB 1.760 43.819 42.059 0.000 0.000 1.193 293 L HN 0.233 nan 8.230 nan 0.000 0.426 294 S N 1.335 117.036 115.700 0.001 0.000 2.584 294 S HA -0.013 4.463 4.470 0.009 0.000 0.270 294 S C 0.696 175.292 174.600 -0.007 0.000 1.346 294 S CA -0.489 57.709 58.200 -0.004 0.000 1.018 294 S CB 1.154 64.350 63.200 -0.006 0.000 0.899 294 S HN 0.746 nan 8.310 nan 0.000 0.542 295 Q N 0.650 120.445 119.800 -0.007 0.000 2.439 295 Q HA -0.086 4.260 4.340 0.009 0.000 0.211 295 Q C 1.146 177.141 176.000 -0.009 0.000 0.978 295 Q CA 1.649 57.448 55.803 -0.007 0.000 0.897 295 Q CB -0.459 28.276 28.738 -0.004 0.000 0.956 295 Q HN 0.929 nan 8.270 nan 0.000 0.483 296 T N -1.001 113.547 114.554 -0.011 0.000 3.021 296 T HA 0.009 4.364 4.350 0.009 0.000 0.245 296 T C 1.471 176.160 174.700 -0.018 0.000 1.028 296 T CA 0.425 62.517 62.100 -0.014 0.000 1.139 296 T CB -0.049 68.810 68.868 -0.015 0.000 0.884 296 T HN 0.268 nan 8.240 nan 0.000 0.457 297 Q N 0.679 120.468 119.800 -0.019 0.000 2.124 297 Q HA 0.033 4.378 4.340 0.009 0.000 0.202 297 Q C 2.265 178.254 176.000 -0.018 0.000 0.977 297 Q CA 1.055 56.844 55.803 -0.022 0.000 0.850 297 Q CB -0.398 28.331 28.738 -0.017 0.000 0.901 297 Q HN 0.448 nan 8.270 nan 0.000 0.429 298 L N 0.082 121.295 121.223 -0.015 0.000 2.042 298 L HA -0.238 4.108 4.340 0.009 0.000 0.210 298 L C 2.671 179.531 176.870 -0.015 0.000 1.076 298 L CA 1.266 56.096 54.840 -0.016 0.000 0.749 298 L CB -0.474 41.576 42.059 -0.015 0.000 0.893 298 L HN 0.259 nan 8.230 nan 0.000 0.432 299 R N 0.172 120.664 120.500 -0.014 0.000 2.070 299 R HA -0.199 4.146 4.340 0.009 0.000 0.233 299 R C 2.306 178.598 176.300 -0.014 0.000 1.137 299 R CA 1.761 57.853 56.100 -0.012 0.000 0.945 299 R CB -0.144 30.150 30.300 -0.011 0.000 0.845 299 R HN 0.493 nan 8.270 nan 0.000 0.430 300 Q N -0.292 119.498 119.800 -0.016 0.000 2.124 300 Q HA -0.140 4.206 4.340 0.009 0.000 0.202 300 Q C 2.142 178.133 176.000 -0.014 0.000 0.977 300 Q CA 1.435 57.228 55.803 -0.017 0.000 0.850 300 Q CB -0.197 28.527 28.738 -0.024 0.000 0.901 300 Q HN 0.397 nan 8.270 nan 0.000 0.429 301 A N 0.988 123.799 122.820 -0.015 0.000 1.851 301 A HA -0.175 4.151 4.320 0.009 0.000 0.216 301 A C 2.416 179.993 177.584 -0.011 0.000 1.195 301 A CA 1.728 53.756 52.037 -0.014 0.000 0.622 301 A CB -0.962 18.026 19.000 -0.021 0.000 0.831 301 A HN 0.219 nan 8.150 nan 0.000 0.444 302 V N 0.072 119.979 119.914 -0.012 0.000 2.407 302 V HA -0.303 3.822 4.120 0.009 0.000 0.248 302 V C 2.717 178.806 176.094 -0.008 0.000 1.055 302 V CA 2.328 64.623 62.300 -0.009 0.000 1.049 302 V CB -0.768 31.050 31.823 -0.009 0.000 0.662 302 V HN 0.765 nan 8.190 nan 0.000 0.455 303 Q N -0.742 119.053 119.800 -0.009 0.000 2.119 303 Q HA -0.208 4.137 4.340 0.009 0.000 0.201 303 Q C 2.216 178.211 176.000 -0.009 0.000 0.972 303 Q CA 1.691 57.488 55.803 -0.009 0.000 0.847 303 Q CB -0.063 28.669 28.738 -0.010 0.000 0.903 303 Q HN 0.566 nan 8.270 nan 0.000 0.433 304 L N 0.257 121.476 121.223 -0.006 0.000 2.131 304 L HA -0.089 4.257 4.340 0.009 0.000 0.206 304 L C 2.117 178.987 176.870 -0.000 0.000 1.087 304 L CA 0.953 55.791 54.840 -0.002 0.000 0.767 304 L CB -0.434 41.627 42.059 0.003 0.000 0.917 304 L HN 0.309 nan 8.230 nan 0.000 0.441 305 L N -0.874 120.349 121.223 0.001 0.000 2.042 305 L HA -0.226 4.119 4.340 0.009 0.000 0.210 305 L C 2.321 179.185 176.870 -0.009 0.000 1.076 305 L CA 2.441 57.283 54.840 0.003 0.000 0.749 305 L CB -0.969 41.093 42.059 0.005 0.000 0.893 305 L HN 0.314 nan 8.230 nan 0.000 0.432 306 T N -0.634 113.914 114.554 -0.011 0.000 2.720 306 T HA -0.197 4.159 4.350 0.009 0.000 0.268 306 T C 2.024 176.710 174.700 -0.024 0.000 1.037 306 T CA 1.556 63.645 62.100 -0.017 0.000 1.144 306 T CB -0.239 68.620 68.868 -0.015 0.000 0.864 306 T HN 0.340 nan 8.240 nan 0.000 0.444 307 R N 0.576 121.064 120.500 -0.020 0.000 2.115 307 R HA -0.068 4.277 4.340 0.009 0.000 0.230 307 R C 2.964 179.245 176.300 -0.031 0.000 1.111 307 R CA 1.661 57.746 56.100 -0.024 0.000 0.976 307 R CB -0.528 29.762 30.300 -0.017 0.000 0.870 307 R HN 0.558 nan 8.270 nan 0.000 0.445 308 T N -1.301 113.236 114.554 -0.029 0.000 2.904 308 T HA -0.144 4.212 4.350 0.009 0.000 0.267 308 T C 1.776 176.442 174.700 -0.058 0.000 1.059 308 T CA 1.337 63.412 62.100 -0.041 0.000 1.137 308 T CB 0.077 68.921 68.868 -0.040 0.000 0.879 308 T HN 0.277 nan 8.240 nan 0.000 0.467 309 E N 0.927 121.096 120.200 -0.051 0.000 2.072 309 E HA -0.009 4.347 4.350 0.009 0.000 0.191 309 E C 2.196 178.754 176.600 -0.069 0.000 0.985 309 E CA 0.969 57.334 56.400 -0.058 0.000 0.801 309 E CB -0.608 29.066 29.700 -0.043 0.000 0.750 309 E HN 0.564 nan 8.360 nan 0.000 0.452 310 L N 0.173 121.358 121.223 -0.064 0.000 2.027 310 L HA -0.144 4.201 4.340 0.009 0.000 0.206 310 L C 2.574 179.384 176.870 -0.100 0.000 1.074 310 L CA 1.667 56.460 54.840 -0.079 0.000 0.745 310 L CB -0.584 41.438 42.059 -0.062 0.000 0.898 310 L HN 0.271 nan 8.230 nan 0.000 0.433 311 T N 0.112 114.619 114.554 -0.078 0.000 2.778 311 T HA -0.204 4.151 4.350 0.009 0.000 0.269 311 T C 1.681 176.322 174.700 -0.097 0.000 1.050 311 T CA 1.414 63.468 62.100 -0.078 0.000 1.137 311 T CB -0.129 68.710 68.868 -0.048 0.000 0.860 311 T HN 0.107 nan 8.240 nan 0.000 0.468 312 L N 0.822 121.987 121.223 -0.096 0.000 2.049 312 L HA 0.147 4.492 4.340 0.009 0.000 0.203 312 L C 1.919 178.709 176.870 -0.133 0.000 1.074 312 L CA 1.860 56.649 54.840 -0.086 0.000 0.749 312 L CB -0.339 41.671 42.059 -0.083 0.000 0.907 312 L HN 0.015 nan 8.230 nan 0.000 0.439 313 K N -1.272 119.029 120.400 -0.166 0.000 2.361 313 K HA 0.018 4.343 4.320 0.009 0.000 0.194 313 K C 1.642 178.003 176.600 -0.398 0.000 1.032 313 K CA 0.665 56.833 56.287 -0.198 0.000 1.048 313 K CB 0.488 32.926 32.500 -0.102 0.000 0.842 313 K HN 0.553 nan 8.250 nan 0.000 0.526 314 Q N 0.255 119.808 119.800 -0.413 0.000 2.511 314 Q HA -0.003 4.343 4.340 0.009 0.000 0.236 314 Q C 0.475 176.145 176.000 -0.551 0.000 0.893 314 Q CA 0.546 56.084 55.803 -0.442 0.000 0.947 314 Q CB 0.595 29.202 28.738 -0.218 0.000 1.110 314 Q HN -0.015 nan 8.270 nan 0.000 0.591 315 D N -0.284 119.887 120.400 -0.383 0.000 2.349 315 D HA 0.080 4.726 4.640 0.009 0.000 0.214 315 D C -0.585 175.649 176.300 -0.110 0.000 1.063 315 D CA -0.006 53.868 54.000 -0.210 0.000 0.847 315 D CB 0.151 40.893 40.800 -0.096 0.000 0.933 315 D HN 0.294 nan 8.370 nan 0.000 0.513 316 Y N -0.603 119.692 120.300 -0.008 0.000 3.389 316 Y HA -0.224 4.331 4.550 0.009 0.000 0.213 316 Y C 1.213 177.110 175.900 -0.004 0.000 1.272 316 Y CA 0.004 58.099 58.100 -0.007 0.000 1.444 316 Y CB -1.691 36.767 38.460 -0.004 0.000 1.445 316 Y HN -0.026 nan 8.280 nan 0.000 0.583 317 G N 0.078 108.918 108.800 0.068 0.000 2.476 317 G HA2 0.365 4.331 3.960 0.009 0.000 0.269 317 G HA3 0.365 4.331 3.960 0.009 0.000 0.269 317 G C 0.413 175.343 174.900 0.051 0.000 1.195 317 G CA -0.400 44.730 45.100 0.049 0.000 0.843 317 G HN 0.308 nan 8.290 nan 0.000 0.545 318 Q N 0.417 120.250 119.800 0.054 0.000 2.339 318 Q HA 0.036 4.381 4.340 0.009 0.000 0.205 318 Q C 2.547 178.592 176.000 0.075 0.000 0.925 318 Q CA 0.953 56.798 55.803 0.070 0.000 0.898 318 Q CB -0.025 28.752 28.738 0.065 0.000 1.013 318 Q HN 0.511 nan 8.270 nan 0.000 0.504 319 S N 0.796 116.526 115.700 0.051 0.000 2.428 319 S HA -0.221 4.254 4.470 0.009 0.000 0.240 319 S C 2.015 176.643 174.600 0.047 0.000 1.036 319 S CA 1.268 59.497 58.200 0.049 0.000 1.009 319 S CB -0.771 62.445 63.200 0.026 0.000 0.803 319 S HN 0.188 nan 8.310 nan 0.000 0.486 320 V N 0.518 120.431 119.914 -0.001 0.000 2.277 320 V HA -0.307 3.818 4.120 0.009 0.000 0.255 320 V C 2.041 178.061 176.094 -0.124 0.000 1.074 320 V CA 2.223 64.461 62.300 -0.103 0.000 1.058 320 V CB -0.874 30.827 31.823 -0.204 0.000 0.656 320 V HN 0.643 nan 8.190 nan 0.000 0.449 321 W N -0.613 120.664 121.300 -0.038 0.000 2.374 321 W HA -0.066 4.598 4.660 0.007 0.000 0.288 321 W C 2.371 178.867 176.519 -0.038 0.000 1.218 321 W CA 1.155 58.464 57.345 -0.059 0.000 1.245 321 W CB -0.251 29.169 29.460 -0.066 0.000 1.126 321 W HN 0.221 nan 8.180 nan 0.000 0.545 322 A N -0.615 122.329 122.820 0.205 0.000 2.238 322 A HA 0.010 4.335 4.320 0.009 0.000 0.210 322 A C 1.609 179.249 177.584 0.095 0.000 1.179 322 A CA 0.565 52.684 52.037 0.137 0.000 0.827 322 A CB -0.297 18.764 19.000 0.102 0.000 0.856 322 A HN 0.295 nan 8.150 nan 0.000 0.488 323 E N -0.232 120.008 120.200 0.066 0.000 2.230 323 E HA 0.023 4.378 4.350 0.009 0.000 0.192 323 E C 1.457 178.094 176.600 0.062 0.000 0.987 323 E CA 0.470 56.897 56.400 0.044 0.000 0.841 323 E CB -0.052 29.654 29.700 0.010 0.000 0.783 323 E HN 0.609 nan 8.360 nan 0.000 0.481 324 L N 0.917 122.179 121.223 0.066 0.000 2.209 324 L HA -0.065 4.280 4.340 0.009 0.000 0.207 324 L C 2.240 179.236 176.870 0.210 0.000 1.094 324 L CA 0.615 55.534 54.840 0.131 0.000 0.790 324 L CB -0.120 41.949 42.059 0.016 0.000 0.932 324 L HN 0.039 nan 8.230 nan 0.000 0.447 325 E N 0.372 120.676 120.200 0.174 0.000 2.110 325 E HA -0.175 4.180 4.350 0.009 0.000 0.193 325 E C 2.144 178.834 176.600 0.150 0.000 0.988 325 E CA 1.334 57.838 56.400 0.174 0.000 0.804 325 E CB -0.159 29.623 29.700 0.137 0.000 0.745 325 E HN 0.572 nan 8.360 nan 0.000 0.458 326 G N 1.577 110.448 108.800 0.119 0.000 2.404 326 G HA2 -0.216 3.750 3.960 0.009 0.000 0.214 326 G HA3 -0.216 3.750 3.960 0.009 0.000 0.214 326 G C 1.544 176.502 174.900 0.097 0.000 1.189 326 G CA 0.268 45.426 45.100 0.096 0.000 0.789 326 G HN 0.165 nan 8.290 nan 0.000 0.533 327 L N 1.348 122.630 121.223 0.100 0.000 2.197 327 L HA -0.056 4.289 4.340 0.009 0.000 0.215 327 L C 2.734 179.658 176.870 0.089 0.000 1.095 327 L CA 2.001 56.893 54.840 0.087 0.000 0.764 327 L CB -0.573 41.548 42.059 0.103 0.000 0.897 327 L HN 0.171 nan 8.230 nan 0.000 0.436 328 S N -1.009 114.781 115.700 0.150 0.000 2.357 328 S HA -0.024 4.451 4.470 0.009 0.000 0.221 328 S C 1.833 176.479 174.600 0.077 0.000 1.031 328 S CA 1.203 59.480 58.200 0.129 0.000 0.982 328 S CB -0.210 63.163 63.200 0.289 0.000 0.853 328 S HN 0.481 nan 8.310 nan 0.000 0.458 329 L N 1.105 122.391 121.223 0.104 0.000 2.083 329 L HA -0.066 4.279 4.340 0.009 0.000 0.209 329 L C 2.343 179.315 176.870 0.169 0.000 1.083 329 L CA 0.731 55.638 54.840 0.111 0.000 0.752 329 L CB -0.558 41.575 42.059 0.122 0.000 0.899 329 L HN 0.291 nan 8.230 nan 0.000 0.433 330 L N -0.144 121.154 121.223 0.125 0.000 2.131 330 L HA -0.142 4.203 4.340 0.009 0.000 0.210 330 L C 1.860 178.798 176.870 0.113 0.000 1.092 330 L CA 1.598 56.501 54.840 0.105 0.000 0.759 330 L CB -0.209 41.866 42.059 0.026 0.000 0.903 330 L HN 0.162 nan 8.230 nan 0.000 0.435 331 L N -0.525 120.732 121.223 0.057 0.000 2.672 331 L HA 0.051 4.397 4.340 0.009 0.000 0.236 331 L C -0.130 176.749 176.870 0.016 0.000 1.186 331 L CA -0.373 54.472 54.840 0.009 0.000 0.977 331 L CB -0.410 41.608 42.059 -0.069 0.000 1.203 331 L HN 0.320 nan 8.230 nan 0.000 0.448 332 C N -0.450 118.896 119.300 0.077 0.000 3.465 332 C HA 0.431 4.897 4.460 0.009 0.000 0.193 332 C C 0.304 175.235 174.990 -0.098 0.000 1.515 332 C CA -0.733 58.281 59.018 -0.008 0.000 1.340 332 C CB -0.756 26.951 27.740 -0.055 0.000 1.928 332 C HN 0.361 nan 8.230 nan 0.000 0.510 333 H N 0.000 119.062 119.070 -0.013 0.000 2.539 333 H HA 0.000 4.557 4.556 0.002 0.000 0.296 333 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 333 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496