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 1s0a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTDDLAFDQ RHILHPFTSM TSPLPVYPVV SAEGCELILS DGRRLVDGMS DATA SEQUENCE SWWAAIHGYN HPQLNAAMKS QIDAMSHVMF GGITHAPAIE LCRKLVAMTP DATA SEQUENCE QPLECVFLAD SGSVAVEVAM KMALQYWQAK GEARQRFLTF RNGYHGDTFG DATA SEQUENCE AMSVCDPDNS MHSLWKGYLP ENLFAPAPQS RMDGEWDERD MVGFARLMAA DATA SEQUENCE HRHEIAAVII EPIVQGAGGM RMYHPEWLKR IRKICDREGI LLIADEIATG DATA SEQUENCE FGRTGKLFAC EHAEIAPDIL CLGXALTGGT MTLSATLTTR EVAETISNGE DATA SEQUENCE AGCFMHGPTF MGNPLACAAA NASLAILESG DWQQQVADIE VQLREQLAPA DATA SEQUENCE RDAEMVADVR VLGAIGVVET THPVNMAALQ KFFVEQGVWI RPFGKLIYLM DATA SEQUENCE PPYIILPQQL QRLTAAVNRA VQDETFFC 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 T N -2.135 112.414 114.554 -0.008 0.000 2.824 2 T HA 0.341 4.694 4.350 0.004 0.000 0.277 2 T C 1.319 176.023 174.700 0.006 0.000 0.975 2 T CA 0.293 62.392 62.100 -0.002 0.000 0.966 2 T CB 1.292 70.159 68.868 -0.002 0.000 1.054 2 T HN 0.795 nan 8.240 nan 0.000 0.533 3 T N -2.165 112.393 114.554 0.008 0.000 2.951 3 T HA -0.111 4.241 4.350 0.004 0.000 0.268 3 T C 1.484 176.203 174.700 0.031 0.000 1.073 3 T CA 1.578 63.685 62.100 0.012 0.000 1.134 3 T CB -0.739 68.133 68.868 0.007 0.000 0.884 3 T HN 0.725 nan 8.240 nan 0.000 0.479 4 D N 1.278 121.699 120.400 0.036 0.000 2.144 4 D HA -0.107 4.535 4.640 0.004 0.000 0.200 4 D C 1.739 178.096 176.300 0.096 0.000 0.978 4 D CA 1.092 55.129 54.000 0.062 0.000 0.833 4 D CB -0.331 40.497 40.800 0.046 0.000 0.961 4 D HN 0.312 nan 8.370 nan 0.000 0.470 5 D N -0.137 120.300 120.400 0.061 0.000 2.097 5 D HA -0.118 4.524 4.640 0.004 0.000 0.195 5 D C 2.232 178.606 176.300 0.124 0.000 0.989 5 D CA 0.623 54.666 54.000 0.071 0.000 0.827 5 D CB -0.263 40.549 40.800 0.020 0.000 0.966 5 D HN 0.321 nan 8.370 nan 0.000 0.456 6 L N 0.531 121.800 121.223 0.076 0.000 2.131 6 L HA -0.111 4.232 4.340 0.004 0.000 0.210 6 L C 2.496 179.414 176.870 0.080 0.000 1.092 6 L CA 0.958 55.834 54.840 0.061 0.000 0.759 6 L CB -0.476 41.588 42.059 0.008 0.000 0.903 6 L HN -0.018 nan 8.230 nan 0.000 0.435 7 A N -0.098 122.778 122.820 0.092 0.000 1.898 7 A HA -0.249 4.074 4.320 0.004 0.000 0.216 7 A C 2.166 179.833 177.584 0.138 0.000 1.181 7 A CA 1.282 53.371 52.037 0.086 0.000 0.620 7 A CB -0.725 18.324 19.000 0.081 0.000 0.819 7 A HN 0.375 nan 8.150 nan 0.000 0.442 8 F N 1.085 121.088 119.950 0.088 0.000 2.102 8 F HA -0.182 4.346 4.527 0.001 0.000 0.298 8 F C 2.128 178.037 175.800 0.182 0.000 1.105 8 F CA 2.076 60.184 58.000 0.179 0.000 1.239 8 F CB -0.110 38.958 39.000 0.114 0.000 0.991 8 F HN 0.427 nan 8.300 nan 0.000 0.474 9 D N -0.106 120.502 120.400 0.347 0.000 2.104 9 D HA -0.301 4.342 4.640 0.004 0.000 0.194 9 D C 2.082 178.457 176.300 0.125 0.000 0.994 9 D CA 1.734 55.890 54.000 0.259 0.000 0.830 9 D CB -0.355 40.583 40.800 0.229 0.000 0.959 9 D HN 0.508 nan 8.370 nan 0.000 0.452 10 Q N -0.144 119.688 119.800 0.053 0.000 2.084 10 Q HA -0.194 4.148 4.340 0.004 0.000 0.202 10 Q C 2.284 178.233 176.000 -0.085 0.000 0.978 10 Q CA 1.306 57.103 55.803 -0.011 0.000 0.844 10 Q CB 0.051 28.772 28.738 -0.029 0.000 0.898 10 Q HN 0.018 nan 8.270 nan 0.000 0.426 11 R N -1.098 119.290 120.500 -0.188 0.000 2.119 11 R HA -0.046 4.297 4.340 0.004 0.000 0.222 11 R C 1.207 177.122 176.300 -0.642 0.000 1.088 11 R CA 1.569 57.410 56.100 -0.432 0.000 0.984 11 R CB 0.176 30.125 30.300 -0.585 0.000 0.884 11 R HN 0.408 nan 8.270 nan 0.000 0.447 12 H N -1.885 116.992 119.070 -0.321 0.000 3.241 12 H HA 0.299 4.858 4.556 0.005 0.000 0.260 12 H C -0.177 175.080 175.328 -0.119 0.000 1.084 12 H CA -0.025 55.830 56.048 -0.323 0.000 1.203 12 H CB 1.126 30.432 29.762 -0.761 0.000 1.524 12 H HN 0.045 nan 8.280 nan 0.000 0.521 13 I N 2.552 123.163 120.570 0.069 0.000 2.355 13 I HA 0.127 4.300 4.170 0.004 0.000 0.288 13 I C -0.570 175.616 176.117 0.115 0.000 0.999 13 I CA -0.815 60.545 61.300 0.100 0.000 1.163 13 I CB 1.786 39.874 38.000 0.147 0.000 1.316 13 I HN -0.211 nan 8.210 nan 0.000 0.454 14 L N 6.965 128.216 121.223 0.046 0.000 2.417 14 L HA 0.291 4.634 4.340 0.004 0.000 0.268 14 L C 0.356 177.230 176.870 0.007 0.000 1.158 14 L CA 0.441 55.322 54.840 0.069 0.000 0.819 14 L CB 0.036 42.111 42.059 0.026 0.000 1.112 14 L HN 0.476 nan 8.230 nan 0.000 0.458 15 H N 1.175 120.286 119.070 0.068 0.000 2.797 15 H HA 0.404 4.962 4.556 0.004 0.000 0.362 15 H C -2.111 173.287 175.328 0.117 0.000 1.183 15 H CA -1.882 54.231 56.048 0.109 0.000 1.197 15 H CB 1.475 31.315 29.762 0.131 0.000 1.835 15 H HN 0.365 nan 8.280 nan 0.000 0.567 16 P HA -0.037 nan 4.420 nan 0.000 0.260 16 P C -0.514 176.982 177.300 0.327 0.000 1.185 16 P CA 0.288 63.550 63.100 0.270 0.000 0.763 16 P CB -0.415 31.552 31.700 0.444 0.000 0.776 17 F N -0.022 119.999 119.950 0.118 0.000 2.829 17 F HA -0.235 4.295 4.527 0.006 0.000 0.237 17 F C 0.746 176.626 175.800 0.134 0.000 1.017 17 F CA 1.141 59.205 58.000 0.106 0.000 0.882 17 F CB -2.037 36.989 39.000 0.044 0.000 0.795 17 F HN 0.282 nan 8.300 nan 0.000 0.848 18 T N -0.563 114.127 114.554 0.226 0.000 2.923 18 T HA 0.512 4.865 4.350 0.004 0.000 0.311 18 T C -0.488 174.292 174.700 0.134 0.000 1.183 18 T CA -0.165 62.053 62.100 0.196 0.000 1.020 18 T CB 1.847 70.836 68.868 0.202 0.000 1.165 18 T HN 0.266 nan 8.240 nan 0.000 0.482 19 S N 2.691 118.457 115.700 0.109 0.000 2.572 19 S HA 0.256 4.729 4.470 0.004 0.000 0.279 19 S C 1.209 175.841 174.600 0.053 0.000 1.341 19 S CA -0.500 57.744 58.200 0.073 0.000 1.043 19 S CB 0.313 63.549 63.200 0.060 0.000 0.887 19 S HN 0.651 nan 8.310 nan 0.000 0.516 20 M N 3.264 122.883 119.600 0.033 0.000 2.428 20 M HA 0.078 4.560 4.480 0.004 0.000 0.239 20 M C 1.605 177.898 176.300 -0.012 0.000 1.121 20 M CA 0.604 55.909 55.300 0.009 0.000 1.019 20 M CB -0.986 31.613 32.600 -0.002 0.000 1.485 20 M HN 0.908 nan 8.290 nan 0.000 0.484 21 T N -4.700 109.854 114.554 -0.000 0.000 2.999 21 T HA 0.120 4.473 4.350 0.004 0.000 0.247 21 T C 1.157 175.856 174.700 -0.003 0.000 1.012 21 T CA 0.304 62.400 62.100 -0.008 0.000 1.048 21 T CB 0.102 68.969 68.868 -0.003 0.000 1.020 21 T HN 0.172 nan 8.240 nan 0.000 0.478 22 S N 2.983 118.689 115.700 0.010 0.000 2.474 22 S HA 0.453 4.926 4.470 0.004 0.000 0.224 22 S C -2.866 171.746 174.600 0.021 0.000 1.209 22 S CA -1.168 57.040 58.200 0.014 0.000 1.212 22 S CB -0.187 63.025 63.200 0.021 0.000 1.137 22 S HN 0.219 nan 8.310 nan 0.000 0.446 23 P HA 0.296 nan 4.420 nan 0.000 0.275 23 P C -0.398 176.905 177.300 0.005 0.000 1.228 23 P CA -0.358 62.750 63.100 0.014 0.000 0.786 23 P CB 0.671 32.369 31.700 -0.003 0.000 0.927 24 L N 3.319 124.550 121.223 0.014 0.000 2.387 24 L HA 0.457 4.800 4.340 0.004 0.000 0.266 24 L C -1.853 174.999 176.870 -0.030 0.000 1.059 24 L CA -2.271 52.576 54.840 0.011 0.000 0.801 24 L CB 0.093 42.182 42.059 0.050 0.000 1.223 24 L HN 0.225 nan 8.230 nan 0.000 0.456 25 P HA 0.060 nan 4.420 nan 0.000 0.266 25 P C -1.088 176.106 177.300 -0.176 0.000 1.195 25 P CA -0.148 62.855 63.100 -0.161 0.000 0.768 25 P CB 0.526 32.092 31.700 -0.223 0.000 0.838 26 V N 0.644 120.404 119.914 -0.256 0.000 2.628 26 V HA 0.514 4.636 4.120 0.004 0.000 0.306 26 V C -1.087 174.821 176.094 -0.310 0.000 1.045 26 V CA -1.009 61.185 62.300 -0.177 0.000 0.905 26 V CB 1.398 33.087 31.823 -0.224 0.000 0.997 26 V HN 0.277 nan 8.190 nan 0.000 0.436 27 Y N 4.069 124.348 120.300 -0.034 0.000 2.326 27 Y HA 0.614 5.167 4.550 0.004 0.000 0.337 27 Y C -1.895 173.926 175.900 -0.131 0.000 1.023 27 Y CA -2.266 55.790 58.100 -0.073 0.000 1.143 27 Y CB 1.267 39.681 38.460 -0.076 0.000 1.183 27 Y HN 0.545 nan 8.280 nan 0.000 0.485 28 P HA 0.169 nan 4.420 nan 0.000 0.282 28 P C -0.891 176.369 177.300 -0.066 0.000 1.274 28 P CA -0.092 62.987 63.100 -0.034 0.000 0.770 28 P CB 1.158 32.842 31.700 -0.026 0.000 0.867 29 V N 4.486 124.332 119.914 -0.112 0.000 2.435 29 V HA 0.125 4.248 4.120 0.004 0.000 0.290 29 V C 1.581 177.605 176.094 -0.116 0.000 1.030 29 V CA -0.329 61.877 62.300 -0.156 0.000 0.881 29 V CB 1.704 33.378 31.823 -0.249 0.000 0.983 29 V HN 0.483 nan 8.190 nan 0.000 0.445 30 V N 1.441 121.291 119.914 -0.107 0.000 3.263 30 V HA 0.382 4.505 4.120 0.004 0.000 0.248 30 V C 0.630 176.672 176.094 -0.086 0.000 1.145 30 V CA 0.985 63.236 62.300 -0.081 0.000 1.107 30 V CB 0.290 32.075 31.823 -0.062 0.000 0.797 30 V HN 0.891 nan 8.190 nan 0.000 0.467 31 S N -0.928 114.705 115.700 -0.112 0.000 2.661 31 S HA 0.895 5.368 4.470 0.004 0.000 0.268 31 S C -0.834 173.668 174.600 -0.164 0.000 1.162 31 S CA -0.159 57.977 58.200 -0.107 0.000 0.817 31 S CB 1.502 64.659 63.200 -0.072 0.000 1.141 31 S HN 1.843 nan 8.310 nan 0.000 0.477 32 A N 0.515 123.248 122.820 -0.144 0.000 2.589 32 A HA 0.858 5.180 4.320 0.004 0.000 0.296 32 A C -1.324 176.231 177.584 -0.047 0.000 1.062 32 A CA -0.509 51.401 52.037 -0.212 0.000 0.686 32 A CB 1.473 20.173 19.000 -0.499 0.000 1.282 32 A HN 1.295 nan 8.150 nan 0.000 0.404 33 E N 1.126 121.319 120.200 -0.011 0.000 2.363 33 E HA 0.576 4.928 4.350 0.004 0.000 0.281 33 E C 0.432 177.086 176.600 0.091 0.000 0.953 33 E CA -0.566 55.871 56.400 0.062 0.000 0.778 33 E CB 1.111 30.819 29.700 0.013 0.000 1.220 33 E HN 2.297 nan 8.360 nan 0.000 0.431 34 G N 1.440 110.306 108.800 0.110 0.000 2.629 34 G HA2 -0.415 3.548 3.960 0.004 0.000 0.313 34 G HA3 -0.415 3.548 3.960 0.004 0.000 0.313 34 G C 0.611 175.617 174.900 0.177 0.000 1.217 34 G CA 0.387 45.547 45.100 0.100 0.000 0.994 34 G HN 0.917 nan 8.290 nan 0.000 0.549 35 C N 2.458 121.836 119.300 0.130 0.000 2.563 35 C HA 0.605 5.067 4.460 0.004 0.000 0.307 35 C C 0.493 175.544 174.990 0.102 0.000 1.371 35 C CA 0.013 59.124 59.018 0.154 0.000 1.772 35 C CB -2.018 25.779 27.740 0.094 0.000 2.283 35 C HN 0.423 nan 8.230 nan 0.000 0.570 36 E N 0.469 120.698 120.200 0.047 0.000 2.238 36 E HA 0.513 4.866 4.350 0.004 0.000 0.267 36 E C -1.143 175.329 176.600 -0.213 0.000 0.887 36 E CA -0.457 55.905 56.400 -0.064 0.000 0.769 36 E CB 1.850 31.520 29.700 -0.051 0.000 1.187 36 E HN 0.304 nan 8.360 nan 0.000 0.416 37 L N 3.108 124.175 121.223 -0.260 0.000 2.309 37 L HA 0.540 4.883 4.340 0.004 0.000 0.282 37 L C -0.389 176.341 176.870 -0.233 0.000 1.036 37 L CA -0.788 53.837 54.840 -0.358 0.000 0.806 37 L CB 0.957 42.745 42.059 -0.452 0.000 1.220 37 L HN 0.411 nan 8.230 nan 0.000 0.429 38 I N 3.874 124.317 120.570 -0.212 0.000 2.355 38 I HA 0.299 4.471 4.170 0.004 0.000 0.288 38 I C -0.035 176.001 176.117 -0.135 0.000 0.999 38 I CA -0.371 60.844 61.300 -0.142 0.000 1.163 38 I CB 1.431 39.366 38.000 -0.108 0.000 1.316 38 I HN 0.377 nan 8.210 nan 0.000 0.454 39 L N 4.638 125.796 121.223 -0.109 0.000 2.452 39 L HA 0.185 4.528 4.340 0.004 0.000 0.267 39 L C 1.648 178.485 176.870 -0.054 0.000 1.188 39 L CA 0.032 54.825 54.840 -0.079 0.000 0.821 39 L CB 0.946 42.983 42.059 -0.036 0.000 1.102 39 L HN 0.669 nan 8.230 nan 0.000 0.470 40 S N 0.975 116.649 115.700 -0.043 0.000 2.380 40 S HA -0.220 4.253 4.470 0.004 0.000 0.229 40 S C 1.377 175.963 174.600 -0.024 0.000 1.043 40 S CA 1.912 60.092 58.200 -0.034 0.000 1.038 40 S CB -0.325 62.860 63.200 -0.026 0.000 0.872 40 S HN 0.952 nan 8.310 nan 0.000 0.456 41 D N -0.049 120.344 120.400 -0.012 0.000 2.378 41 D HA 0.097 4.739 4.640 0.004 0.000 0.222 41 D C 1.256 177.549 176.300 -0.012 0.000 0.980 41 D CA 1.155 55.151 54.000 -0.007 0.000 0.907 41 D CB -0.549 40.255 40.800 0.007 0.000 0.899 41 D HN 0.497 nan 8.370 nan 0.000 0.527 42 G N -0.237 108.550 108.800 -0.022 0.000 2.278 42 G HA2 -0.263 3.699 3.960 0.004 0.000 0.210 42 G HA3 -0.263 3.699 3.960 0.004 0.000 0.210 42 G C 0.311 175.192 174.900 -0.031 0.000 1.000 42 G CA -0.182 44.902 45.100 -0.027 0.000 0.635 42 G HN 0.434 nan 8.290 nan 0.000 0.495 43 R N 1.145 121.629 120.500 -0.027 0.000 2.585 43 R HA 0.410 4.752 4.340 0.004 0.000 0.275 43 R C 0.342 176.612 176.300 -0.051 0.000 1.018 43 R CA 0.286 56.367 56.100 -0.032 0.000 1.072 43 R CB 0.300 30.586 30.300 -0.023 0.000 0.953 43 R HN 0.329 nan 8.270 nan 0.000 0.419 44 R N 3.368 123.837 120.500 -0.052 0.000 2.346 44 R HA 0.393 4.735 4.340 0.004 0.000 0.311 44 R C -0.552 175.710 176.300 -0.063 0.000 0.983 44 R CA -0.580 55.482 56.100 -0.063 0.000 0.880 44 R CB 1.063 31.332 30.300 -0.051 0.000 1.100 44 R HN 0.339 nan 8.270 nan 0.000 0.453 45 L N 2.754 123.930 121.223 -0.077 0.000 2.341 45 L HA 0.448 4.790 4.340 0.004 0.000 0.278 45 L C -0.226 176.617 176.870 -0.046 0.000 1.005 45 L CA -1.350 53.456 54.840 -0.056 0.000 0.818 45 L CB 2.119 44.155 42.059 -0.039 0.000 1.259 45 L HN 0.288 nan 8.230 nan 0.000 0.418 46 V N 1.352 121.248 119.914 -0.030 0.000 2.479 46 V HA -0.013 4.110 4.120 0.004 0.000 0.281 46 V C 0.074 176.170 176.094 0.004 0.000 1.031 46 V CA -0.029 62.261 62.300 -0.016 0.000 1.038 46 V CB 1.050 32.858 31.823 -0.026 0.000 0.981 46 V HN 0.671 nan 8.190 nan 0.000 0.478 47 D N 4.258 124.678 120.400 0.034 0.000 2.325 47 D HA 0.325 4.968 4.640 0.004 0.000 0.251 47 D C 0.997 177.319 176.300 0.036 0.000 1.196 47 D CA 0.345 54.394 54.000 0.082 0.000 0.866 47 D CB 1.548 42.442 40.800 0.157 0.000 1.101 47 D HN 0.581 nan 8.370 nan 0.000 0.476 48 G N 3.139 111.918 108.800 -0.035 0.000 3.088 48 G HA2 -0.019 3.943 3.960 0.004 0.000 0.217 48 G HA3 -0.019 3.943 3.960 0.004 0.000 0.217 48 G C 0.934 175.752 174.900 -0.136 0.000 1.159 48 G CA -0.036 44.991 45.100 -0.121 0.000 0.760 48 G HN 0.437 nan 8.290 nan 0.000 0.550 49 M N -0.175 119.383 119.600 -0.071 0.000 2.379 49 M HA 0.269 4.751 4.480 0.004 0.000 0.265 49 M C 1.383 177.667 176.300 -0.027 0.000 1.095 49 M CA -0.032 55.205 55.300 -0.105 0.000 1.075 49 M CB -0.177 32.344 32.600 -0.131 0.000 1.443 49 M HN 0.086 nan 8.290 nan 0.000 0.519 50 S N 1.238 116.963 115.700 0.040 0.000 3.521 50 S HA -0.153 4.320 4.470 0.004 0.000 0.328 50 S C 0.503 175.145 174.600 0.071 0.000 1.165 50 S CA 0.707 58.922 58.200 0.025 0.000 0.941 50 S CB -1.741 61.447 63.200 -0.020 0.000 0.951 50 S HN 0.572 nan 8.310 nan 0.000 0.539 51 S N -0.717 115.040 115.700 0.096 0.000 3.631 51 S HA -0.204 4.269 4.470 0.004 0.000 0.366 51 S C 0.028 174.725 174.600 0.161 0.000 0.993 51 S CA 1.017 59.236 58.200 0.032 0.000 1.167 51 S CB -1.506 61.769 63.200 0.124 0.000 0.909 51 S HN 0.961 nan 8.310 nan 0.000 0.478 52 W N -1.773 119.596 121.300 0.116 0.000 4.611 52 W HA -0.219 4.443 4.660 0.003 0.000 0.433 52 W C 0.510 177.214 176.519 0.309 0.000 1.733 52 W CA 0.479 57.903 57.345 0.132 0.000 0.794 52 W CB -2.667 26.941 29.460 0.247 0.000 2.924 52 W HN 0.829 nan 8.180 nan 0.000 1.035 53 W N -2.870 118.588 121.300 0.263 0.000 0.780 53 W HA -0.412 4.250 4.660 0.004 0.000 0.218 53 W C 1.947 178.488 176.519 0.036 0.000 0.923 53 W CA 2.995 60.429 57.345 0.148 0.000 0.346 53 W CB -2.283 27.270 29.460 0.154 0.000 1.917 53 W HN 0.399 nan 8.180 nan 0.000 1.347 54 A N 0.485 123.474 122.820 0.283 0.000 1.933 54 A HA 0.303 4.625 4.320 0.004 0.000 0.218 54 A C 1.657 179.179 177.584 -0.103 0.000 1.175 54 A CA 2.005 54.099 52.037 0.095 0.000 0.628 54 A CB -0.951 18.119 19.000 0.118 0.000 0.814 54 A HN 0.902 nan 8.150 nan 0.000 0.444 55 A N 0.559 123.284 122.820 -0.158 0.000 3.118 55 A HA 0.463 4.785 4.320 0.004 0.000 0.256 55 A C 1.198 178.524 177.584 -0.431 0.000 1.667 55 A CA 0.072 51.893 52.037 -0.360 0.000 1.338 55 A CB -1.219 17.420 19.000 -0.600 0.000 1.127 55 A HN 0.764 nan 8.150 nan 0.000 0.634 56 I N -2.753 117.474 120.570 -0.572 0.000 2.454 56 I HA -0.138 4.034 4.170 0.004 0.000 0.254 56 I C 1.088 176.726 176.117 -0.799 0.000 1.156 56 I CA 1.203 61.946 61.300 -0.928 0.000 1.433 56 I CB -0.388 36.814 38.000 -1.330 0.000 1.082 56 I HN 0.464 nan 8.210 nan 0.000 0.432 57 H N 1.587 120.456 119.070 -0.335 0.000 2.520 57 H HA 0.446 5.005 4.556 0.004 0.000 0.284 57 H C 1.388 176.665 175.328 -0.085 0.000 1.037 57 H CA 0.326 56.272 56.048 -0.169 0.000 1.168 57 H CB -0.047 29.556 29.762 -0.265 0.000 1.497 57 H HN 0.552 nan 8.280 nan 0.000 0.547 58 G N 0.749 109.440 108.800 -0.181 0.000 2.553 58 G HA2 -0.265 3.697 3.960 0.004 0.000 0.242 58 G HA3 -0.265 3.697 3.960 0.004 0.000 0.242 58 G C -1.047 173.570 174.900 -0.472 0.000 1.277 58 G CA -0.400 44.546 45.100 -0.257 0.000 0.910 58 G HN 0.323 nan 8.290 nan 0.000 0.576 59 Y N 0.085 120.413 120.300 0.046 0.000 2.524 59 Y HA 0.656 5.209 4.550 0.004 0.000 0.344 59 Y C 1.112 177.035 175.900 0.037 0.000 1.012 59 Y CA -0.324 57.792 58.100 0.027 0.000 1.068 59 Y CB 1.614 40.066 38.460 -0.013 0.000 1.249 59 Y HN 0.708 nan 8.280 nan 0.000 0.468 60 N N 1.758 120.567 118.700 0.182 0.000 2.705 60 N HA -0.266 4.477 4.740 0.004 0.000 0.255 60 N C -0.782 174.780 175.510 0.086 0.000 1.008 60 N CA 0.526 53.639 53.050 0.104 0.000 0.742 60 N CB -0.895 37.634 38.487 0.069 0.000 0.906 60 N HN 0.700 nan 8.380 nan 0.000 0.541 61 H N 0.928 120.008 119.070 0.016 0.000 2.767 61 H HA 0.114 4.672 4.556 0.004 0.000 0.316 61 H C -1.316 174.003 175.328 -0.016 0.000 1.059 61 H CA -1.125 54.921 56.048 -0.004 0.000 1.461 61 H CB 1.302 31.052 29.762 -0.021 0.000 1.475 61 H HN 0.124 nan 8.280 nan 0.000 0.531 62 P HA -0.181 nan 4.420 nan 0.000 0.215 62 P C 1.185 178.549 177.300 0.108 0.000 1.157 62 P CA 1.419 64.517 63.100 -0.004 0.000 0.874 62 P CB 0.361 32.006 31.700 -0.092 0.000 0.790 63 Q N -0.744 119.217 119.800 0.268 0.000 2.079 63 Q HA -0.078 4.264 4.340 0.004 0.000 0.200 63 Q C 2.433 178.471 176.000 0.063 0.000 0.974 63 Q CA 1.106 56.996 55.803 0.145 0.000 0.840 63 Q CB -0.559 28.247 28.738 0.114 0.000 0.898 63 Q HN 0.276 nan 8.270 nan 0.000 0.430 64 L N 0.582 121.847 121.223 0.071 0.000 2.027 64 L HA -0.191 4.151 4.340 0.004 0.000 0.206 64 L C 1.962 178.844 176.870 0.021 0.000 1.074 64 L CA 0.796 55.633 54.840 -0.004 0.000 0.745 64 L CB -0.579 41.468 42.059 -0.021 0.000 0.898 64 L HN 0.234 nan 8.230 nan 0.000 0.433 65 N N 0.602 119.331 118.700 0.049 0.000 2.069 65 N HA -0.183 4.559 4.740 0.004 0.000 0.191 65 N C 1.878 177.399 175.510 0.018 0.000 1.031 65 N CA 1.743 54.811 53.050 0.031 0.000 0.852 65 N CB -0.472 38.035 38.487 0.033 0.000 1.018 65 N HN 0.325 nan 8.380 nan 0.000 0.423 66 A N 0.745 123.578 122.820 0.021 0.000 1.877 66 A HA 0.009 4.332 4.320 0.004 0.000 0.216 66 A C 2.340 179.928 177.584 0.006 0.000 1.186 66 A CA 2.116 54.161 52.037 0.012 0.000 0.620 66 A CB -1.018 17.991 19.000 0.014 0.000 0.822 66 A HN 0.333 nan 8.150 nan 0.000 0.443 67 A N -0.733 122.089 122.820 0.003 0.000 1.902 67 A HA -0.117 4.205 4.320 0.004 0.000 0.217 67 A C 2.266 179.847 177.584 -0.005 0.000 1.181 67 A CA 1.874 53.909 52.037 -0.004 0.000 0.623 67 A CB -0.524 18.468 19.000 -0.014 0.000 0.818 67 A HN 0.541 nan 8.150 nan 0.000 0.443 68 M N -0.773 118.824 119.600 -0.005 0.000 2.099 68 M HA -0.141 4.341 4.480 0.004 0.000 0.262 68 M C 2.159 178.457 176.300 -0.004 0.000 1.067 68 M CA 1.691 56.987 55.300 -0.006 0.000 1.124 68 M CB -0.293 32.304 32.600 -0.005 0.000 1.353 68 M HN 0.295 nan 8.290 nan 0.000 0.410 69 K N -0.347 120.053 120.400 -0.001 0.000 2.057 69 K HA -0.082 4.240 4.320 0.004 0.000 0.207 69 K C 2.139 178.738 176.600 -0.002 0.000 1.049 69 K CA 1.559 57.846 56.287 -0.001 0.000 0.931 69 K CB -0.207 32.293 32.500 0.001 0.000 0.714 69 K HN 0.197 nan 8.250 nan 0.000 0.440 70 S N 1.105 116.805 115.700 -0.001 0.000 2.368 70 S HA -0.193 4.280 4.470 0.004 0.000 0.225 70 S C 1.963 176.560 174.600 -0.004 0.000 1.030 70 S CA 1.316 59.516 58.200 -0.001 0.000 0.999 70 S CB -0.176 63.025 63.200 0.000 0.000 0.844 70 S HN 0.247 nan 8.310 nan 0.000 0.459 71 Q N 1.279 121.075 119.800 -0.007 0.000 2.119 71 Q HA 0.067 4.410 4.340 0.004 0.000 0.201 71 Q C 1.834 177.826 176.000 -0.013 0.000 0.972 71 Q CA 1.351 57.146 55.803 -0.013 0.000 0.847 71 Q CB -0.540 28.187 28.738 -0.018 0.000 0.903 71 Q HN 0.578 nan 8.270 nan 0.000 0.433 72 I N 0.654 121.220 120.570 -0.007 0.000 2.264 72 I HA -0.294 3.878 4.170 0.004 0.000 0.248 72 I C 1.399 177.515 176.117 -0.003 0.000 1.111 72 I CA 1.400 62.698 61.300 -0.003 0.000 1.382 72 I CB -0.288 37.711 38.000 -0.001 0.000 1.060 72 I HN 0.199 nan 8.210 nan 0.000 0.418 73 D N 0.795 121.193 120.400 -0.003 0.000 2.178 73 D HA -0.128 4.515 4.640 0.004 0.000 0.201 73 D C 2.113 178.411 176.300 -0.004 0.000 0.980 73 D CA 1.463 55.461 54.000 -0.002 0.000 0.842 73 D CB -0.045 40.754 40.800 -0.001 0.000 0.948 73 D HN 0.400 nan 8.370 nan 0.000 0.472 74 A N 0.371 123.186 122.820 -0.008 0.000 1.843 74 A HA 0.223 4.546 4.320 0.004 0.000 0.213 74 A C 1.024 178.598 177.584 -0.018 0.000 1.239 74 A CA 1.070 53.100 52.037 -0.011 0.000 0.606 74 A CB 0.007 18.999 19.000 -0.014 0.000 0.903 74 A HN 0.311 nan 8.150 nan 0.000 0.455 75 M N -3.415 116.168 119.600 -0.028 0.000 2.342 75 M HA 0.357 4.840 4.480 0.004 0.000 0.276 75 M C -0.021 176.262 176.300 -0.028 0.000 1.054 75 M CA -0.034 55.248 55.300 -0.030 0.000 0.930 75 M CB 1.361 33.928 32.600 -0.056 0.000 1.929 75 M HN -0.045 nan 8.290 nan 0.000 0.492 76 S N 0.531 116.239 115.700 0.013 0.000 2.368 76 S HA -0.025 4.448 4.470 0.004 0.000 0.224 76 S C 0.138 174.802 174.600 0.106 0.000 1.029 76 S CA 1.720 59.945 58.200 0.043 0.000 0.988 76 S CB -0.034 63.201 63.200 0.058 0.000 0.838 76 S HN 0.871 nan 8.310 nan 0.000 0.462 77 H N -1.394 117.676 119.070 -0.000 0.000 3.046 77 H HA 0.659 5.217 4.556 0.004 0.000 0.363 77 H C -1.513 173.824 175.328 0.014 0.000 1.203 77 H CA -0.332 55.733 56.048 0.027 0.000 1.169 77 H CB 1.714 31.571 29.762 0.158 0.000 1.851 77 H HN 0.036 nan 8.280 nan 0.000 0.546 78 V N 5.658 125.057 119.914 -0.858 0.000 3.087 78 V HA 0.385 4.508 4.120 0.004 0.000 0.306 78 V C -0.348 175.350 176.094 -0.661 0.000 1.187 78 V CA -0.899 61.069 62.300 -0.552 0.000 0.999 78 V CB 1.928 33.632 31.823 -0.197 0.000 1.049 78 V HN 1.022 nan 8.190 nan 0.000 0.431 79 M N 3.481 122.915 119.600 -0.277 0.000 2.240 79 M HA 0.326 4.809 4.480 0.004 0.000 0.317 79 M C -0.196 176.186 176.300 0.136 0.000 1.087 79 M CA 0.658 55.931 55.300 -0.044 0.000 1.176 79 M CB 0.124 32.723 32.600 -0.003 0.000 1.439 79 M HN 0.604 nan 8.290 nan 0.000 0.452 80 F N 0.744 120.686 119.950 -0.014 0.000 2.695 80 F HA 0.421 4.950 4.527 0.004 0.000 0.303 80 F C 1.048 176.831 175.800 -0.029 0.000 1.091 80 F CA -0.831 57.161 58.000 -0.013 0.000 1.300 80 F CB 0.134 39.129 39.000 -0.008 0.000 1.071 80 F HN 0.770 nan 8.300 nan 0.000 0.578 81 G N -0.242 108.589 108.800 0.052 0.000 2.444 81 G HA2 0.411 4.373 3.960 0.004 0.000 0.303 81 G HA3 0.411 4.373 3.960 0.004 0.000 0.303 81 G C 1.051 175.915 174.900 -0.060 0.000 1.032 81 G CA 0.192 45.280 45.100 -0.019 0.000 1.137 81 G HN 0.683 nan 8.290 nan 0.000 0.430 82 G N 1.626 110.359 108.800 -0.113 0.000 2.179 82 G HA2 -0.258 3.704 3.960 0.004 0.000 0.260 82 G HA3 -0.258 3.704 3.960 0.004 0.000 0.260 82 G C 0.236 175.065 174.900 -0.117 0.000 0.977 82 G CA 0.449 45.488 45.100 -0.102 0.000 0.641 82 G HN 0.769 nan 8.290 nan 0.000 0.533 83 I N -0.110 120.363 120.570 -0.161 0.000 2.730 83 I HA 0.663 4.835 4.170 0.004 0.000 0.298 83 I C 0.037 176.000 176.117 -0.258 0.000 1.089 83 I CA -0.692 60.535 61.300 -0.121 0.000 1.041 83 I CB 2.561 40.556 38.000 -0.008 0.000 1.235 83 I HN 0.112 nan 8.210 nan 0.000 0.423 84 T N 2.829 117.283 114.554 -0.167 0.000 2.864 84 T HA 0.754 5.106 4.350 0.004 0.000 0.289 84 T C -1.508 173.199 174.700 0.012 0.000 1.082 84 T CA -0.420 61.553 62.100 -0.211 0.000 1.009 84 T CB 1.287 70.000 68.868 -0.259 0.000 1.234 84 T HN 0.818 nan 8.240 nan 0.000 0.526 85 H N -1.199 117.961 119.070 0.149 0.000 2.981 85 H HA 0.769 5.328 4.556 0.004 0.000 0.327 85 H C 0.744 176.126 175.328 0.090 0.000 1.342 85 H CA -0.347 55.760 56.048 0.099 0.000 1.123 85 H CB 0.723 30.541 29.762 0.094 0.000 1.851 85 H HN 0.585 nan 8.280 nan 0.000 0.531 86 A N 0.337 123.302 122.820 0.242 0.000 1.877 86 A HA 0.022 4.344 4.320 0.004 0.000 0.216 86 A C -0.607 177.078 177.584 0.168 0.000 1.186 86 A CA 1.810 53.937 52.037 0.149 0.000 0.620 86 A CB -1.810 17.249 19.000 0.098 0.000 0.822 86 A HN 0.676 nan 8.150 nan 0.000 0.443 87 P HA -0.163 nan 4.420 nan 0.000 0.215 87 P C 1.765 179.168 177.300 0.171 0.000 1.157 87 P CA 2.110 65.318 63.100 0.180 0.000 0.874 87 P CB -0.138 31.652 31.700 0.151 0.000 0.790 88 A N -0.828 122.128 122.820 0.227 0.000 1.877 88 A HA -0.173 4.150 4.320 0.004 0.000 0.216 88 A C 2.237 179.852 177.584 0.052 0.000 1.186 88 A CA 1.512 53.573 52.037 0.040 0.000 0.620 88 A CB -1.620 17.275 19.000 -0.175 0.000 0.822 88 A HN 0.103 nan 8.150 nan 0.000 0.443 89 I N -0.389 120.213 120.570 0.054 0.000 2.179 89 I HA -0.217 3.955 4.170 0.004 0.000 0.242 89 I C 2.479 178.624 176.117 0.048 0.000 1.088 89 I CA 1.279 62.606 61.300 0.046 0.000 1.357 89 I CB -0.397 37.624 38.000 0.034 0.000 1.051 89 I HN 0.280 nan 8.210 nan 0.000 0.409 90 E N 0.581 120.814 120.200 0.054 0.000 2.085 90 E HA -0.242 4.111 4.350 0.004 0.000 0.194 90 E C 2.119 178.746 176.600 0.046 0.000 0.994 90 E CA 1.234 57.662 56.400 0.047 0.000 0.801 90 E CB -0.490 29.238 29.700 0.046 0.000 0.743 90 E HN 0.339 nan 8.360 nan 0.000 0.453 91 L N 0.665 121.916 121.223 0.047 0.000 2.027 91 L HA -0.130 4.213 4.340 0.004 0.000 0.206 91 L C 2.331 179.233 176.870 0.053 0.000 1.074 91 L CA 1.666 56.531 54.840 0.043 0.000 0.745 91 L CB -0.708 41.370 42.059 0.033 0.000 0.898 91 L HN 0.073 nan 8.230 nan 0.000 0.433 92 C N -0.331 118.999 119.300 0.050 0.000 2.435 92 C HA -0.080 4.383 4.460 0.004 0.000 0.279 92 C C 2.784 177.804 174.990 0.050 0.000 1.321 92 C CA 0.554 59.603 59.018 0.051 0.000 1.752 92 C CB -1.121 26.649 27.740 0.049 0.000 1.959 92 C HN 0.500 nan 8.230 nan 0.000 0.500 93 R N 1.057 121.585 120.500 0.047 0.000 2.083 93 R HA -0.138 4.205 4.340 0.004 0.000 0.237 93 R C 2.278 178.612 176.300 0.056 0.000 1.137 93 R CA 1.400 57.527 56.100 0.044 0.000 0.951 93 R CB -0.236 30.088 30.300 0.040 0.000 0.851 93 R HN 0.597 nan 8.270 nan 0.000 0.434 94 K N 0.470 120.910 120.400 0.066 0.000 2.057 94 K HA -0.103 4.220 4.320 0.004 0.000 0.207 94 K C 2.179 178.850 176.600 0.119 0.000 1.049 94 K CA 1.155 57.495 56.287 0.088 0.000 0.931 94 K CB -0.137 32.413 32.500 0.084 0.000 0.714 94 K HN 0.141 nan 8.250 nan 0.000 0.440 95 L N 0.581 121.875 121.223 0.119 0.000 2.046 95 L HA -0.178 4.164 4.340 0.004 0.000 0.208 95 L C 2.364 179.276 176.870 0.071 0.000 1.077 95 L CA 0.840 55.761 54.840 0.134 0.000 0.747 95 L CB -0.470 41.660 42.059 0.119 0.000 0.896 95 L HN -0.008 nan 8.230 nan 0.000 0.432 96 V N 0.108 120.051 119.914 0.049 0.000 2.343 96 V HA -0.271 3.852 4.120 0.004 0.000 0.247 96 V C 2.720 178.832 176.094 0.030 0.000 1.051 96 V CA 1.857 64.170 62.300 0.021 0.000 1.036 96 V CB -0.791 31.043 31.823 0.019 0.000 0.654 96 V HN 0.476 nan 8.190 nan 0.000 0.451 97 A N 0.629 123.481 122.820 0.053 0.000 1.930 97 A HA -0.176 4.147 4.320 0.004 0.000 0.217 97 A C 2.234 179.868 177.584 0.083 0.000 1.175 97 A CA 1.993 54.066 52.037 0.059 0.000 0.627 97 A CB -0.425 18.612 19.000 0.062 0.000 0.815 97 A HN 0.664 nan 8.150 nan 0.000 0.443 98 M N -0.506 119.170 119.600 0.125 0.000 2.506 98 M HA 0.081 4.563 4.480 0.004 0.000 0.260 98 M C 0.667 177.095 176.300 0.213 0.000 1.104 98 M CA 1.065 56.486 55.300 0.201 0.000 1.112 98 M CB -0.727 32.047 32.600 0.289 0.000 1.401 98 M HN 0.286 nan 8.290 nan 0.000 0.473 99 T N -0.479 114.105 114.554 0.050 0.000 2.927 99 T HA 0.592 4.944 4.350 0.004 0.000 0.281 99 T C -2.668 171.990 174.700 -0.069 0.000 0.998 99 T CA -1.835 60.185 62.100 -0.132 0.000 1.019 99 T CB 0.675 69.364 68.868 -0.299 0.000 1.061 99 T HN -0.013 nan 8.240 nan 0.000 0.518 100 P HA -0.035 nan 4.420 nan 0.000 0.266 100 P C 1.140 178.411 177.300 -0.047 0.000 1.180 100 P CA 0.003 63.070 63.100 -0.055 0.000 0.765 100 P CB 0.395 32.050 31.700 -0.074 0.000 0.806 101 Q N 3.378 123.162 119.800 -0.026 0.000 2.096 101 Q HA -0.195 4.147 4.340 0.004 0.000 0.208 101 Q C -0.674 175.308 176.000 -0.030 0.000 0.993 101 Q CA 2.619 58.410 55.803 -0.020 0.000 0.862 101 Q CB -1.822 26.909 28.738 -0.012 0.000 0.915 101 Q HN 0.454 nan 8.270 nan 0.000 0.416 102 P HA -0.066 nan 4.420 nan 0.000 0.222 102 P C -0.027 177.238 177.300 -0.059 0.000 1.147 102 P CA 0.796 63.869 63.100 -0.046 0.000 0.790 102 P CB -0.113 31.557 31.700 -0.050 0.000 0.780 103 L N 1.211 122.391 121.223 -0.071 0.000 2.401 103 L HA 0.125 4.467 4.340 0.004 0.000 0.283 103 L C 1.213 178.048 176.870 -0.059 0.000 1.151 103 L CA 0.204 54.994 54.840 -0.084 0.000 0.942 103 L CB -0.276 41.710 42.059 -0.122 0.000 1.283 103 L HN 0.129 nan 8.230 nan 0.000 0.442 104 E N 0.214 120.387 120.200 -0.046 0.000 2.676 104 E HA 0.171 4.523 4.350 0.004 0.000 0.225 104 E C -0.308 176.282 176.600 -0.016 0.000 0.944 104 E CA -0.348 56.037 56.400 -0.025 0.000 1.156 104 E CB 0.526 30.215 29.700 -0.020 0.000 1.117 104 E HN 0.389 nan 8.360 nan 0.000 0.523 105 C N 1.541 120.828 119.300 -0.022 0.000 2.379 105 C HA 0.670 5.132 4.460 0.004 0.000 0.323 105 C C -0.148 174.848 174.990 0.011 0.000 1.262 105 C CA -0.706 58.310 59.018 -0.004 0.000 1.581 105 C CB 1.212 28.944 27.740 -0.014 0.000 2.221 105 C HN 0.210 nan 8.230 nan 0.000 0.497 106 V N 3.165 123.105 119.914 0.043 0.000 2.448 106 V HA 0.453 4.575 4.120 0.004 0.000 0.295 106 V C -0.697 175.473 176.094 0.127 0.000 1.025 106 V CA -0.417 61.923 62.300 0.068 0.000 0.859 106 V CB 1.546 33.401 31.823 0.053 0.000 0.988 106 V HN 0.761 nan 8.190 nan 0.000 0.431 107 F N 5.525 125.487 119.950 0.020 0.000 2.347 107 F HA 0.631 5.160 4.527 0.004 0.000 0.366 107 F C -0.234 175.604 175.800 0.064 0.000 1.107 107 F CA -0.502 57.540 58.000 0.071 0.000 1.058 107 F CB 0.828 39.865 39.000 0.062 0.000 1.236 107 F HN 0.337 nan 8.300 nan 0.000 0.456 108 L N 6.031 127.162 121.223 -0.154 0.000 2.371 108 L HA 0.740 5.082 4.340 0.004 0.000 0.272 108 L C 0.185 177.050 176.870 -0.008 0.000 1.124 108 L CA -0.304 54.499 54.840 -0.061 0.000 0.816 108 L CB 1.109 43.071 42.059 -0.161 0.000 1.129 108 L HN 0.776 nan 8.230 nan 0.000 0.448 109 A N 1.516 124.405 122.820 0.117 0.000 2.525 109 A HA 0.540 4.862 4.320 0.004 0.000 0.291 109 A C -0.525 177.131 177.584 0.120 0.000 1.268 109 A CA -0.357 51.791 52.037 0.184 0.000 0.712 109 A CB 0.883 20.054 19.000 0.285 0.000 1.320 109 A HN 0.727 nan 8.150 nan 0.000 0.456 110 D N -0.259 120.222 120.400 0.134 0.000 2.323 110 D HA 0.232 4.875 4.640 0.004 0.000 0.218 110 D C 0.820 177.164 176.300 0.073 0.000 0.973 110 D CA 1.166 55.221 54.000 0.092 0.000 0.890 110 D CB 0.069 40.929 40.800 0.101 0.000 1.011 110 D HN 0.664 nan 8.370 nan 0.000 0.499 111 S N -1.652 114.099 115.700 0.085 0.000 2.618 111 S HA 0.589 5.061 4.470 0.004 0.000 0.277 111 S C 1.200 175.842 174.600 0.071 0.000 1.138 111 S CA -0.545 57.701 58.200 0.076 0.000 0.844 111 S CB 1.460 64.705 63.200 0.075 0.000 1.127 111 S HN 0.044 nan 8.310 nan 0.000 0.474 112 G N 1.202 110.041 108.800 0.065 0.000 2.446 112 G HA2 -0.171 3.792 3.960 0.004 0.000 0.217 112 G HA3 -0.171 3.792 3.960 0.004 0.000 0.217 112 G C 1.493 176.405 174.900 0.020 0.000 1.168 112 G CA 1.161 46.288 45.100 0.045 0.000 0.771 112 G HN 0.778 nan 8.290 nan 0.000 0.551 113 S N -0.534 115.180 115.700 0.023 0.000 2.370 113 S HA -0.115 4.357 4.470 0.004 0.000 0.226 113 S C 2.533 177.138 174.600 0.008 0.000 1.033 113 S CA 1.390 59.590 58.200 -0.001 0.000 1.011 113 S CB -0.265 62.947 63.200 0.019 0.000 0.852 113 S HN 0.146 nan 8.310 nan 0.000 0.457 114 V N 1.800 121.739 119.914 0.042 0.000 2.407 114 V HA -0.139 3.984 4.120 0.004 0.000 0.248 114 V C 2.662 178.753 176.094 -0.005 0.000 1.055 114 V CA 1.639 63.973 62.300 0.055 0.000 1.049 114 V CB -1.193 30.702 31.823 0.120 0.000 0.662 114 V HN 0.572 nan 8.190 nan 0.000 0.455 115 A N -0.287 122.540 122.820 0.011 0.000 1.933 115 A HA -0.154 4.169 4.320 0.004 0.000 0.218 115 A C 2.397 179.945 177.584 -0.060 0.000 1.175 115 A CA 2.031 54.064 52.037 -0.007 0.000 0.628 115 A CB -0.602 18.414 19.000 0.026 0.000 0.814 115 A HN 0.338 nan 8.150 nan 0.000 0.444 116 V N 0.330 120.207 119.914 -0.062 0.000 2.358 116 V HA -0.207 3.916 4.120 0.004 0.000 0.246 116 V C 2.505 178.524 176.094 -0.125 0.000 1.047 116 V CA 2.029 64.265 62.300 -0.107 0.000 1.035 116 V CB -0.695 31.061 31.823 -0.112 0.000 0.658 116 V HN 0.557 nan 8.190 nan 0.000 0.452 117 E N -0.030 120.118 120.200 -0.086 0.000 2.085 117 E HA -0.189 4.164 4.350 0.004 0.000 0.194 117 E C 2.319 178.882 176.600 -0.062 0.000 0.994 117 E CA 1.438 57.807 56.400 -0.051 0.000 0.801 117 E CB -0.394 29.324 29.700 0.031 0.000 0.743 117 E HN 0.479 nan 8.360 nan 0.000 0.453 118 V N 1.647 121.464 119.914 -0.162 0.000 2.295 118 V HA -0.269 3.853 4.120 0.004 0.000 0.246 118 V C 2.487 178.522 176.094 -0.098 0.000 1.049 118 V CA 1.862 64.040 62.300 -0.203 0.000 1.024 118 V CB -0.827 30.755 31.823 -0.402 0.000 0.648 118 V HN 0.271 nan 8.190 nan 0.000 0.447 119 A N -0.588 122.155 122.820 -0.128 0.000 1.883 119 A HA -0.271 4.051 4.320 0.004 0.000 0.217 119 A C 2.234 179.801 177.584 -0.029 0.000 1.186 119 A CA 2.413 54.381 52.037 -0.115 0.000 0.624 119 A CB -0.500 18.432 19.000 -0.113 0.000 0.822 119 A HN 0.511 nan 8.150 nan 0.000 0.444 120 M N -0.882 118.697 119.600 -0.034 0.000 2.086 120 M HA -0.168 4.314 4.480 0.004 0.000 0.261 120 M C 2.171 178.614 176.300 0.238 0.000 1.067 120 M CA 1.847 57.184 55.300 0.060 0.000 1.116 120 M CB -0.380 32.067 32.600 -0.256 0.000 1.348 120 M HN 0.309 nan 8.290 nan 0.000 0.407 121 K N 0.086 120.594 120.400 0.181 0.000 2.097 121 K HA -0.102 4.220 4.320 0.004 0.000 0.206 121 K C 1.930 178.720 176.600 0.316 0.000 1.049 121 K CA 1.387 57.835 56.287 0.270 0.000 0.933 121 K CB -0.175 32.499 32.500 0.290 0.000 0.717 121 K HN 0.335 nan 8.250 nan 0.000 0.442 122 M N 0.186 119.883 119.600 0.162 0.000 2.080 122 M HA -0.198 4.285 4.480 0.004 0.000 0.260 122 M C 2.411 178.725 176.300 0.023 0.000 1.068 122 M CA 1.726 56.977 55.300 -0.081 0.000 1.109 122 M CB -0.343 32.032 32.600 -0.375 0.000 1.342 122 M HN 0.235 nan 8.290 nan 0.000 0.405 123 A N 0.394 123.264 122.820 0.083 0.000 1.877 123 A HA -0.127 4.195 4.320 0.004 0.000 0.216 123 A C 2.077 179.809 177.584 0.248 0.000 1.186 123 A CA 1.395 53.510 52.037 0.129 0.000 0.620 123 A CB -0.920 18.217 19.000 0.228 0.000 0.822 123 A HN 0.451 nan 8.150 nan 0.000 0.443 124 L N -1.103 120.283 121.223 0.272 0.000 2.027 124 L HA -0.226 4.116 4.340 0.004 0.000 0.206 124 L C 2.912 179.915 176.870 0.222 0.000 1.074 124 L CA 1.581 56.576 54.840 0.258 0.000 0.745 124 L CB -0.596 41.610 42.059 0.244 0.000 0.898 124 L HN 0.478 nan 8.230 nan 0.000 0.433 125 Q N -1.124 118.797 119.800 0.202 0.000 2.167 125 Q HA -0.241 4.102 4.340 0.004 0.000 0.202 125 Q C 2.104 178.168 176.000 0.107 0.000 0.970 125 Q CA 1.583 57.485 55.803 0.164 0.000 0.855 125 Q CB -0.136 28.735 28.738 0.221 0.000 0.911 125 Q HN 0.452 nan 8.270 nan 0.000 0.438 126 Y N -0.459 119.793 120.300 -0.080 0.000 2.097 126 Y HA -0.281 4.271 4.550 0.004 0.000 0.282 126 Y C 1.474 177.204 175.900 -0.283 0.000 1.152 126 Y CA 1.882 59.818 58.100 -0.274 0.000 1.136 126 Y CB -0.533 37.627 38.460 -0.501 0.000 0.975 126 Y HN 0.129 nan 8.280 nan 0.000 0.498 127 W N 0.312 121.629 121.300 0.027 0.000 2.436 127 W HA -0.146 4.516 4.660 0.004 0.000 0.284 127 W C 2.669 179.138 176.519 -0.083 0.000 1.225 127 W CA 0.924 58.223 57.345 -0.076 0.000 1.271 127 W CB -0.398 29.068 29.460 0.010 0.000 1.114 127 W HN 0.094 nan 8.180 nan 0.000 0.559 128 Q N 1.034 120.932 119.800 0.165 0.000 2.084 128 Q HA -0.196 4.147 4.340 0.004 0.000 0.202 128 Q C 2.265 178.281 176.000 0.026 0.000 0.978 128 Q CA 2.048 57.906 55.803 0.092 0.000 0.844 128 Q CB -0.576 28.213 28.738 0.085 0.000 0.898 128 Q HN 0.287 nan 8.270 nan 0.000 0.426 129 A N 1.003 123.805 122.820 -0.030 0.000 1.972 129 A HA -0.143 4.179 4.320 0.004 0.000 0.219 129 A C 1.888 179.410 177.584 -0.102 0.000 1.169 129 A CA 1.405 53.398 52.037 -0.073 0.000 0.635 129 A CB -0.241 18.693 19.000 -0.109 0.000 0.810 129 A HN 0.324 nan 8.150 nan 0.000 0.446 130 K N -1.334 118.981 120.400 -0.142 0.000 2.444 130 K HA 0.198 4.521 4.320 0.004 0.000 0.193 130 K C 0.960 177.565 176.600 0.010 0.000 1.024 130 K CA 0.480 56.705 56.287 -0.105 0.000 1.077 130 K CB -0.026 32.367 32.500 -0.177 0.000 0.833 130 K HN 0.652 nan 8.250 nan 0.000 0.517 131 G N 2.290 111.107 108.800 0.029 0.000 2.147 131 G HA2 -0.273 3.689 3.960 0.004 0.000 0.244 131 G HA3 -0.273 3.689 3.960 0.004 0.000 0.244 131 G C -0.445 174.488 174.900 0.054 0.000 1.005 131 G CA 0.062 45.183 45.100 0.036 0.000 0.713 131 G HN 0.394 nan 8.290 nan 0.000 0.515 132 E N -0.153 120.109 120.200 0.104 0.000 2.179 132 E HA 0.609 4.962 4.350 0.004 0.000 0.275 132 E C 0.465 177.079 176.600 0.022 0.000 0.945 132 E CA -0.251 56.186 56.400 0.061 0.000 0.792 132 E CB 1.420 31.166 29.700 0.078 0.000 1.125 132 E HN 0.528 nan 8.360 nan 0.000 0.397 133 A N 4.817 127.617 122.820 -0.032 0.000 2.990 133 A HA 0.156 4.478 4.320 0.004 0.000 0.282 133 A C -0.140 177.378 177.584 -0.110 0.000 1.688 133 A CA -0.010 52.002 52.037 -0.041 0.000 1.391 133 A CB -0.344 18.639 19.000 -0.028 0.000 1.112 133 A HN 0.500 nan 8.150 nan 0.000 0.588 134 R N 1.239 121.649 120.500 -0.150 0.000 2.371 134 R HA 0.358 4.701 4.340 0.004 0.000 0.312 134 R C -0.221 175.966 176.300 -0.188 0.000 0.980 134 R CA -0.176 55.748 56.100 -0.294 0.000 0.867 134 R CB 1.235 31.104 30.300 -0.718 0.000 1.163 134 R HN 0.732 nan 8.270 nan 0.000 0.492 135 Q N 1.165 120.858 119.800 -0.178 0.000 2.140 135 Q HA 0.192 4.534 4.340 0.004 0.000 0.227 135 Q C 0.005 175.876 176.000 -0.213 0.000 0.798 135 Q CA -0.003 55.720 55.803 -0.133 0.000 0.987 135 Q CB 1.329 30.053 28.738 -0.024 0.000 1.161 135 Q HN 0.290 nan 8.270 nan 0.000 0.480 136 R N 0.036 120.356 120.500 -0.299 0.000 2.536 136 R HA 0.470 4.813 4.340 0.004 0.000 0.279 136 R C -0.926 175.074 176.300 -0.500 0.000 1.001 136 R CA -0.277 55.664 56.100 -0.265 0.000 1.027 136 R CB 0.972 31.146 30.300 -0.210 0.000 1.096 136 R HN -0.123 nan 8.270 nan 0.000 0.502 137 F N 1.394 121.230 119.950 -0.190 0.000 2.495 137 F HA 0.336 4.866 4.527 0.004 0.000 0.327 137 F C -0.244 175.364 175.800 -0.319 0.000 1.103 137 F CA -1.034 56.838 58.000 -0.213 0.000 0.949 137 F CB 1.437 40.315 39.000 -0.202 0.000 1.142 137 F HN 0.150 nan 8.300 nan 0.000 0.457 138 L N 3.017 124.148 121.223 -0.153 0.000 2.287 138 L HA 0.687 5.029 4.340 0.004 0.000 0.287 138 L C -0.207 176.455 176.870 -0.347 0.000 1.022 138 L CA 0.350 54.995 54.840 -0.324 0.000 0.814 138 L CB 1.109 42.964 42.059 -0.341 0.000 1.217 138 L HN 0.704 nan 8.230 nan 0.000 0.420 139 T N 3.459 117.689 114.554 -0.541 0.000 2.669 139 T HA 0.681 5.033 4.350 0.004 0.000 0.283 139 T C -1.138 173.190 174.700 -0.620 0.000 1.019 139 T CA -0.372 61.478 62.100 -0.417 0.000 1.039 139 T CB 0.617 69.382 68.868 -0.172 0.000 1.374 139 T HN 0.232 nan 8.240 nan 0.000 0.523 140 F N 0.921 120.912 119.950 0.067 0.000 2.538 140 F HA 0.647 5.176 4.527 0.004 0.000 0.325 140 F C 0.966 176.861 175.800 0.159 0.000 1.066 140 F CA -1.159 56.876 58.000 0.058 0.000 0.946 140 F CB 1.285 40.227 39.000 -0.096 0.000 1.199 140 F HN 0.329 nan 8.300 nan 0.000 0.473 141 R N 1.020 121.702 120.500 0.305 0.000 2.738 141 R HA 0.122 4.464 4.340 0.004 0.000 0.268 141 R C 0.352 176.722 176.300 0.118 0.000 1.062 141 R CA 0.092 56.310 56.100 0.197 0.000 1.158 141 R CB 0.084 30.445 30.300 0.101 0.000 1.046 141 R HN 0.773 nan 8.270 nan 0.000 0.493 142 N N -1.286 117.455 118.700 0.068 0.000 2.878 142 N HA -0.134 4.608 4.740 0.004 0.000 0.247 142 N C -0.070 175.472 175.510 0.052 0.000 1.021 142 N CA 1.149 54.222 53.050 0.039 0.000 0.873 142 N CB -0.842 37.656 38.487 0.019 0.000 1.128 142 N HN 0.824 nan 8.380 nan 0.000 0.571 143 G N -0.277 108.579 108.800 0.093 0.000 2.448 143 G HA2 0.448 4.410 3.960 0.004 0.000 0.285 143 G HA3 0.448 4.410 3.960 0.004 0.000 0.285 143 G C -1.096 173.801 174.900 -0.006 0.000 1.176 143 G CA -0.097 45.022 45.100 0.030 0.000 0.852 143 G HN 0.236 nan 8.290 nan 0.000 0.530 144 Y N -0.067 119.997 120.300 -0.393 0.000 2.396 144 Y HA 0.494 5.047 4.550 0.004 0.000 0.332 144 Y C -0.117 175.446 175.900 -0.562 0.000 1.034 144 Y CA -0.945 56.962 58.100 -0.322 0.000 1.057 144 Y CB 1.723 40.067 38.460 -0.194 0.000 1.220 144 Y HN 0.683 nan 8.280 nan 0.000 0.440 145 H N 3.231 121.813 119.070 -0.812 0.000 3.230 145 H HA 0.563 5.121 4.556 0.004 0.000 0.259 145 H C 0.360 175.293 175.328 -0.658 0.000 1.195 145 H CA 0.048 55.750 56.048 -0.577 0.000 1.112 145 H CB 1.250 30.839 29.762 -0.289 0.000 1.638 145 H HN 0.969 nan 8.280 nan 0.000 0.624 146 G N 0.030 108.185 108.800 -1.075 0.000 2.355 146 G HA2 -0.153 3.809 3.960 0.004 0.000 0.619 146 G HA3 -0.153 3.809 3.960 0.004 0.000 0.619 146 G C -0.792 174.020 174.900 -0.146 0.000 1.337 146 G CA -0.338 44.505 45.100 -0.429 0.000 0.993 146 G HN 0.164 nan 8.290 nan 0.000 0.599 147 D N -0.054 120.381 120.400 0.060 0.000 2.379 147 D HA 0.117 4.759 4.640 0.004 0.000 0.208 147 D C 1.690 178.003 176.300 0.022 0.000 1.065 147 D CA 1.210 55.286 54.000 0.126 0.000 0.848 147 D CB 0.565 41.519 40.800 0.256 0.000 0.949 147 D HN 0.750 nan 8.370 nan 0.000 0.509 148 T N -1.629 112.929 114.554 0.007 0.000 2.828 148 T HA 0.078 4.430 4.350 0.004 0.000 0.290 148 T C 1.252 175.955 174.700 0.006 0.000 1.019 148 T CA -0.765 61.345 62.100 0.017 0.000 1.031 148 T CB 1.004 69.901 68.868 0.048 0.000 1.001 148 T HN -0.040 nan 8.240 nan 0.000 0.531 149 F N 1.498 121.382 119.950 -0.111 0.000 2.091 149 F HA 0.019 4.549 4.527 0.005 0.000 0.299 149 F C 2.318 178.050 175.800 -0.112 0.000 1.103 149 F CA 2.156 60.079 58.000 -0.129 0.000 1.228 149 F CB -0.989 37.978 39.000 -0.055 0.000 0.984 149 F HN 0.704 nan 8.300 nan 0.000 0.477 150 G N -0.170 108.633 108.800 0.004 0.000 2.421 150 G HA2 -0.248 3.714 3.960 0.004 0.000 0.216 150 G HA3 -0.248 3.714 3.960 0.004 0.000 0.216 150 G C 1.803 176.538 174.900 -0.275 0.000 1.171 150 G CA 0.980 45.967 45.100 -0.187 0.000 0.775 150 G HN 0.666 nan 8.290 nan 0.000 0.543 151 A N 0.646 123.363 122.820 -0.172 0.000 1.877 151 A HA -0.003 4.320 4.320 0.004 0.000 0.216 151 A C 2.474 179.985 177.584 -0.120 0.000 1.186 151 A CA 1.895 53.838 52.037 -0.158 0.000 0.620 151 A CB -0.418 18.508 19.000 -0.123 0.000 0.822 151 A HN 0.368 nan 8.150 nan 0.000 0.443 152 M N 0.581 120.107 119.600 -0.122 0.000 2.149 152 M HA -0.175 4.308 4.480 0.004 0.000 0.261 152 M C 2.371 178.675 176.300 0.007 0.000 1.064 152 M CA 1.856 57.138 55.300 -0.030 0.000 1.102 152 M CB -0.556 31.949 32.600 -0.159 0.000 1.369 152 M HN 0.681 nan 8.290 nan 0.000 0.408 153 S N 0.015 115.577 115.700 -0.231 0.000 2.500 153 S HA -0.042 4.430 4.470 0.004 0.000 0.239 153 S C 1.304 175.944 174.600 0.066 0.000 0.989 153 S CA 0.998 59.078 58.200 -0.199 0.000 0.951 153 S CB -0.763 62.183 63.200 -0.423 0.000 0.759 153 S HN 0.476 nan 8.310 nan 0.000 0.523 154 V N -2.444 117.504 119.914 0.056 0.000 3.276 154 V HA 0.483 4.606 4.120 0.004 0.000 0.319 154 V C 0.547 176.866 176.094 0.376 0.000 1.427 154 V CA -1.119 61.242 62.300 0.100 0.000 1.102 154 V CB -1.375 30.345 31.823 -0.170 0.000 1.020 154 V HN 0.478 nan 8.190 nan 0.000 0.456 155 C N 1.607 121.140 119.300 0.388 0.000 2.443 155 C HA 0.342 4.804 4.460 0.004 0.000 0.369 155 C C 0.716 175.834 174.990 0.214 0.000 1.241 155 C CA -0.357 58.837 59.018 0.295 0.000 2.413 155 C CB 0.684 28.571 27.740 0.245 0.000 2.451 155 C HN 0.653 nan 8.230 nan 0.000 0.595 156 D N 2.295 122.742 120.400 0.078 0.000 2.531 156 D HA -0.019 4.624 4.640 0.004 0.000 0.239 156 D C -1.467 174.533 176.300 -0.500 0.000 1.144 156 D CA -0.520 53.388 54.000 -0.153 0.000 0.869 156 D CB 0.996 41.755 40.800 -0.068 0.000 1.160 156 D HN 0.263 nan 8.370 nan 0.000 0.484 157 P HA -0.102 nan 4.420 nan 0.000 0.218 157 P C 0.690 177.746 177.300 -0.407 0.000 1.149 157 P CA 0.866 63.432 63.100 -0.890 0.000 0.817 157 P CB 0.339 31.658 31.700 -0.636 0.000 0.785 158 D N -0.896 119.342 120.400 -0.271 0.000 2.091 158 D HA -0.099 4.544 4.640 0.004 0.000 0.199 158 D C 1.650 177.898 176.300 -0.088 0.000 0.980 158 D CA 0.973 54.890 54.000 -0.138 0.000 0.831 158 D CB -0.765 39.974 40.800 -0.102 0.000 0.987 158 D HN 0.076 nan 8.370 nan 0.000 0.460 159 N N 0.743 119.392 118.700 -0.086 0.000 2.166 159 N HA -0.064 4.679 4.740 0.004 0.000 0.186 159 N C 1.537 177.057 175.510 0.016 0.000 1.019 159 N CA 0.696 53.729 53.050 -0.028 0.000 0.856 159 N CB -0.104 38.371 38.487 -0.019 0.000 0.993 159 N HN -0.014 nan 8.380 nan 0.000 0.426 160 S N 0.423 116.129 115.700 0.010 0.000 2.575 160 S HA 0.231 4.703 4.470 0.004 0.000 0.215 160 S C 0.428 175.183 174.600 0.259 0.000 0.966 160 S CA -0.139 58.160 58.200 0.164 0.000 0.911 160 S CB 0.003 63.332 63.200 0.216 0.000 0.780 160 S HN 0.285 nan 8.310 nan 0.000 0.514 161 M N 1.070 120.740 119.600 0.117 0.000 2.399 161 M HA -0.224 4.258 4.480 0.004 0.000 0.191 161 M C 0.262 176.679 176.300 0.194 0.000 0.732 161 M CA 0.358 55.722 55.300 0.106 0.000 0.512 161 M CB -2.028 30.628 32.600 0.093 0.000 1.191 161 M HN 0.508 nan 8.290 nan 0.000 0.894 162 H N -0.499 118.633 119.070 0.104 0.000 2.543 162 H HA -0.088 4.470 4.556 0.004 0.000 0.286 162 H C 2.076 177.429 175.328 0.041 0.000 1.037 162 H CA 1.255 57.413 56.048 0.184 0.000 1.250 162 H CB 0.274 30.116 29.762 0.134 0.000 1.373 162 H HN 0.823 nan 8.280 nan 0.000 0.580 163 S N 0.607 116.337 115.700 0.051 0.000 2.442 163 S HA -0.114 4.358 4.470 0.004 0.000 0.236 163 S C 1.968 176.465 174.600 -0.171 0.000 1.007 163 S CA 0.579 58.758 58.200 -0.035 0.000 0.965 163 S CB -0.423 62.752 63.200 -0.043 0.000 0.773 163 S HN 0.364 nan 8.310 nan 0.000 0.504 164 L N -1.095 119.863 121.223 -0.442 0.000 2.201 164 L HA 0.054 4.396 4.340 0.004 0.000 0.212 164 L C 1.763 178.225 176.870 -0.680 0.000 1.105 164 L CA 1.045 55.408 54.840 -0.796 0.000 0.775 164 L CB -0.382 40.776 42.059 -1.502 0.000 0.913 164 L HN 0.523 nan 8.230 nan 0.000 0.440 165 W N -1.342 120.008 121.300 0.083 0.000 2.870 165 W HA 0.249 4.911 4.660 0.003 0.000 0.358 165 W C 0.707 177.293 176.519 0.112 0.000 1.043 165 W CA -0.872 56.533 57.345 0.099 0.000 1.692 165 W CB -0.078 29.444 29.460 0.104 0.000 1.100 165 W HN -0.239 nan 8.180 nan 0.000 0.557 166 K N 1.830 122.348 120.400 0.198 0.000 2.441 166 K HA 0.178 4.501 4.320 0.004 0.000 0.273 166 K C 1.246 177.951 176.600 0.174 0.000 1.090 166 K CA 1.823 58.204 56.287 0.157 0.000 1.158 166 K CB -0.219 32.337 32.500 0.093 0.000 0.847 166 K HN 0.353 nan 8.250 nan 0.000 0.483 167 G N 3.237 112.147 108.800 0.182 0.000 2.253 167 G HA2 -0.298 3.664 3.960 0.004 0.000 0.209 167 G HA3 -0.298 3.664 3.960 0.004 0.000 0.209 167 G C 0.350 175.395 174.900 0.240 0.000 0.997 167 G CA 0.214 45.419 45.100 0.176 0.000 0.640 167 G HN 0.679 nan 8.290 nan 0.000 0.496 168 Y N 0.602 121.012 120.300 0.184 0.000 2.539 168 Y HA 0.604 5.157 4.550 0.004 0.000 0.284 168 Y C 1.466 177.556 175.900 0.315 0.000 1.134 168 Y CA 0.099 58.337 58.100 0.231 0.000 1.251 168 Y CB 0.252 38.874 38.460 0.269 0.000 1.260 168 Y HN 0.165 nan 8.280 nan 0.000 0.528 169 L N 3.050 124.444 121.223 0.285 0.000 2.397 169 L HA 0.240 4.582 4.340 0.004 0.000 0.271 169 L C -2.078 174.781 176.870 -0.020 0.000 1.148 169 L CA -1.959 52.881 54.840 -0.001 0.000 0.825 169 L CB 0.419 42.364 42.059 -0.191 0.000 1.117 169 L HN 0.057 nan 8.230 nan 0.000 0.456 170 P HA 0.094 nan 4.420 nan 0.000 0.271 170 P C -1.135 176.162 177.300 -0.006 0.000 1.218 170 P CA -0.266 62.828 63.100 -0.010 0.000 0.780 170 P CB 0.470 32.171 31.700 0.003 0.000 0.901 171 E N 2.089 122.313 120.200 0.039 0.000 2.081 171 E HA 0.203 4.555 4.350 0.004 0.000 0.281 171 E C -0.006 176.625 176.600 0.052 0.000 0.986 171 E CA -0.467 55.982 56.400 0.081 0.000 0.796 171 E CB 0.442 30.191 29.700 0.083 0.000 1.085 171 E HN 0.372 nan 8.360 nan 0.000 0.398 172 N N 2.125 120.866 118.700 0.068 0.000 2.538 172 N HA 0.426 5.168 4.740 0.004 0.000 0.292 172 N C -0.483 174.887 175.510 -0.234 0.000 1.262 172 N CA -0.451 52.525 53.050 -0.123 0.000 0.976 172 N CB 0.819 39.169 38.487 -0.229 0.000 1.161 172 N HN 0.260 nan 8.380 nan 0.000 0.598 173 L N 0.915 121.871 121.223 -0.444 0.000 2.295 173 L HA 0.454 4.797 4.340 0.004 0.000 0.285 173 L C -0.865 175.654 176.870 -0.585 0.000 1.035 173 L CA -0.450 54.148 54.840 -0.405 0.000 0.806 173 L CB 0.460 42.258 42.059 -0.436 0.000 1.214 173 L HN 0.299 nan 8.230 nan 0.000 0.426 174 F N 2.155 122.023 119.950 -0.137 0.000 2.434 174 F HA 0.569 5.098 4.527 0.004 0.000 0.355 174 F C 0.620 176.363 175.800 -0.095 0.000 1.115 174 F CA -0.565 57.370 58.000 -0.108 0.000 1.010 174 F CB 1.434 40.410 39.000 -0.040 0.000 1.234 174 F HN 0.480 nan 8.300 nan 0.000 0.439 175 A N 4.675 127.474 122.820 -0.035 0.000 2.332 175 A HA 0.698 5.020 4.320 0.004 0.000 0.258 175 A C -2.460 175.247 177.584 0.204 0.000 1.087 175 A CA -1.604 50.484 52.037 0.085 0.000 0.802 175 A CB -0.006 19.079 19.000 0.142 0.000 1.042 175 A HN 0.395 nan 8.150 nan 0.000 0.489 176 P HA 0.251 nan 4.420 nan 0.000 0.269 176 P C -0.229 177.142 177.300 0.118 0.000 1.215 176 P CA 0.211 63.404 63.100 0.155 0.000 0.780 176 P CB 0.404 32.192 31.700 0.148 0.000 0.898 177 A N 4.327 127.175 122.820 0.047 0.000 2.511 177 A HA 0.299 4.621 4.320 0.004 0.000 0.242 177 A C -2.021 175.468 177.584 -0.159 0.000 1.069 177 A CA -0.932 51.066 52.037 -0.064 0.000 0.763 177 A CB -1.411 17.571 19.000 -0.030 0.000 1.001 177 A HN 0.404 nan 8.150 nan 0.000 0.498 178 P HA 0.128 nan 4.420 nan 0.000 0.263 178 P C -0.013 177.264 177.300 -0.039 0.000 1.195 178 P CA 0.299 63.125 63.100 -0.457 0.000 0.762 178 P CB 0.630 31.579 31.700 -1.251 0.000 0.799 179 Q N 0.921 120.803 119.800 0.138 0.000 2.226 179 Q HA 0.059 4.401 4.340 0.004 0.000 0.199 179 Q C 0.333 176.423 176.000 0.150 0.000 0.945 179 Q CA 0.619 56.489 55.803 0.111 0.000 0.861 179 Q CB 0.024 28.803 28.738 0.069 0.000 0.953 179 Q HN 0.426 nan 8.270 nan 0.000 0.490 180 S N 1.505 117.331 115.700 0.210 0.000 2.546 180 S HA 0.085 4.558 4.470 0.004 0.000 0.290 180 S C -0.080 174.729 174.600 0.348 0.000 1.290 180 S CA 0.104 58.448 58.200 0.240 0.000 1.069 180 S CB 0.398 63.747 63.200 0.249 0.000 0.846 180 S HN 0.183 nan 8.310 nan 0.000 0.495 181 R N 1.594 122.255 120.500 0.269 0.000 2.500 181 R HA 0.247 4.589 4.340 0.004 0.000 0.275 181 R C 1.406 177.831 176.300 0.208 0.000 1.051 181 R CA -0.665 55.565 56.100 0.216 0.000 1.088 181 R CB 0.274 30.655 30.300 0.135 0.000 1.063 181 R HN 0.609 nan 8.270 nan 0.000 0.511 182 M N 1.511 121.162 119.600 0.084 0.000 2.132 182 M HA -0.125 4.358 4.480 0.004 0.000 0.263 182 M C 0.597 176.866 176.300 -0.052 0.000 1.065 182 M CA 1.992 57.257 55.300 -0.058 0.000 1.122 182 M CB -0.012 32.505 32.600 -0.138 0.000 1.365 182 M HN 0.555 nan 8.290 nan 0.000 0.411 183 D N 0.278 120.681 120.400 0.005 0.000 2.219 183 D HA 0.038 4.681 4.640 0.004 0.000 0.205 183 D C 1.351 177.683 176.300 0.053 0.000 0.970 183 D CA 1.340 55.351 54.000 0.018 0.000 0.851 183 D CB -0.559 40.258 40.800 0.029 0.000 0.943 183 D HN 0.528 nan 8.370 nan 0.000 0.488 184 G N -0.626 108.237 108.800 0.105 0.000 2.940 184 G HA2 0.534 4.497 3.960 0.004 0.000 0.164 184 G HA3 0.534 4.497 3.960 0.004 0.000 0.164 184 G C -0.384 174.668 174.900 0.254 0.000 1.326 184 G CA 0.036 45.225 45.100 0.148 0.000 1.020 184 G HN 0.218 nan 8.290 nan 0.000 0.586 185 E N -0.753 119.577 120.200 0.217 0.000 2.214 185 E HA 0.472 4.824 4.350 0.004 0.000 0.274 185 E C -0.890 175.817 176.600 0.178 0.000 0.977 185 E CA -1.103 55.420 56.400 0.206 0.000 0.827 185 E CB 1.243 31.008 29.700 0.109 0.000 1.130 185 E HN 0.549 nan 8.360 nan 0.000 0.394 186 W N 2.861 124.078 121.300 -0.140 0.000 2.287 186 W HA 0.441 5.104 4.660 0.004 0.000 0.313 186 W C -1.252 175.171 176.519 -0.161 0.000 1.267 186 W CA -0.174 56.983 57.345 -0.315 0.000 1.201 186 W CB 1.204 30.354 29.460 -0.516 0.000 1.196 186 W HN 0.549 nan 8.180 nan 0.000 0.536 187 D N 4.605 124.432 120.400 -0.955 0.000 2.471 187 D HA 0.075 4.717 4.640 0.004 0.000 0.245 187 D C 0.858 176.433 176.300 -1.209 0.000 1.116 187 D CA -0.132 53.398 54.000 -0.783 0.000 0.853 187 D CB 1.366 41.913 40.800 -0.421 0.000 1.123 187 D HN 0.445 nan 8.370 nan 0.000 0.540 188 E N 2.215 121.927 120.200 -0.813 0.000 2.401 188 E HA -0.124 4.228 4.350 0.004 0.000 0.199 188 E C 1.434 177.823 176.600 -0.352 0.000 1.023 188 E CA 0.315 56.410 56.400 -0.508 0.000 0.859 188 E CB 0.317 29.954 29.700 -0.104 0.000 0.780 188 E HN 0.453 nan 8.360 nan 0.000 0.523 189 R N 0.698 121.011 120.500 -0.313 0.000 2.193 189 R HA -0.129 4.214 4.340 0.004 0.000 0.229 189 R C 1.665 177.873 176.300 -0.153 0.000 1.110 189 R CA 0.807 56.803 56.100 -0.174 0.000 0.988 189 R CB 0.055 30.276 30.300 -0.131 0.000 0.871 189 R HN 0.044 nan 8.270 nan 0.000 0.458 190 D N 0.016 120.241 120.400 -0.292 0.000 2.178 190 D HA -0.154 4.488 4.640 0.004 0.000 0.201 190 D C 1.566 177.897 176.300 0.053 0.000 0.980 190 D CA 1.011 54.936 54.000 -0.125 0.000 0.842 190 D CB 0.183 40.777 40.800 -0.344 0.000 0.948 190 D HN 0.116 nan 8.370 nan 0.000 0.472 191 M N 0.052 119.567 119.600 -0.143 0.000 2.419 191 M HA -0.040 4.442 4.480 0.004 0.000 0.264 191 M C 2.333 178.744 176.300 0.186 0.000 1.082 191 M CA 0.330 55.619 55.300 -0.017 0.000 1.119 191 M CB -0.761 31.783 32.600 -0.092 0.000 1.398 191 M HN 0.032 nan 8.290 nan 0.000 0.453 192 V N -0.239 119.744 119.914 0.116 0.000 2.282 192 V HA -0.157 3.965 4.120 0.004 0.000 0.249 192 V C 2.141 178.335 176.094 0.167 0.000 1.057 192 V CA 2.550 64.919 62.300 0.117 0.000 1.032 192 V CB -1.745 30.116 31.823 0.063 0.000 0.645 192 V HN 0.397 nan 8.190 nan 0.000 0.447 193 G N -1.001 107.922 108.800 0.205 0.000 2.459 193 G HA2 -0.325 3.637 3.960 0.004 0.000 0.217 193 G HA3 -0.325 3.637 3.960 0.004 0.000 0.217 193 G C 1.541 176.586 174.900 0.242 0.000 1.183 193 G CA 1.207 46.429 45.100 0.203 0.000 0.776 193 G HN 0.633 nan 8.290 nan 0.000 0.552 194 F N 2.335 122.434 119.950 0.248 0.000 2.102 194 F HA 0.043 4.572 4.527 0.004 0.000 0.298 194 F C 2.863 178.763 175.800 0.168 0.000 1.105 194 F CA 1.527 59.683 58.000 0.259 0.000 1.239 194 F CB -0.236 39.090 39.000 0.543 0.000 0.991 194 F HN 0.234 nan 8.300 nan 0.000 0.474 195 A N 0.532 123.556 122.820 0.339 0.000 1.908 195 A HA -0.251 4.071 4.320 0.004 0.000 0.218 195 A C 2.334 179.944 177.584 0.044 0.000 1.181 195 A CA 1.895 54.040 52.037 0.180 0.000 0.627 195 A CB -0.933 18.171 19.000 0.173 0.000 0.818 195 A HN 0.502 nan 8.150 nan 0.000 0.445 196 R N -0.394 120.137 120.500 0.052 0.000 2.081 196 R HA -0.073 4.269 4.340 0.004 0.000 0.235 196 R C 1.991 178.283 176.300 -0.012 0.000 1.131 196 R CA 1.633 57.747 56.100 0.023 0.000 0.960 196 R CB -0.418 29.908 30.300 0.043 0.000 0.856 196 R HN 0.508 nan 8.270 nan 0.000 0.436 197 L N 0.155 121.348 121.223 -0.050 0.000 2.017 197 L HA -0.191 4.152 4.340 0.004 0.000 0.208 197 L C 2.678 179.481 176.870 -0.112 0.000 1.073 197 L CA 1.204 56.009 54.840 -0.058 0.000 0.745 197 L CB -0.353 41.591 42.059 -0.191 0.000 0.894 197 L HN 0.322 nan 8.230 nan 0.000 0.432 198 M N 0.135 119.572 119.600 -0.272 0.000 2.086 198 M HA -0.165 4.317 4.480 0.004 0.000 0.261 198 M C 2.312 178.530 176.300 -0.137 0.000 1.067 198 M CA 2.185 57.334 55.300 -0.251 0.000 1.116 198 M CB -0.553 31.893 32.600 -0.256 0.000 1.348 198 M HN 0.171 nan 8.290 nan 0.000 0.407 199 A N -0.303 122.468 122.820 -0.081 0.000 1.908 199 A HA -0.019 4.304 4.320 0.004 0.000 0.218 199 A C 2.348 179.892 177.584 -0.067 0.000 1.181 199 A CA 2.329 54.337 52.037 -0.047 0.000 0.627 199 A CB -1.481 17.508 19.000 -0.019 0.000 0.818 199 A HN 0.686 nan 8.150 nan 0.000 0.445 200 A N -1.906 120.846 122.820 -0.113 0.000 2.016 200 A HA 0.033 4.356 4.320 0.004 0.000 0.217 200 A C 1.540 178.848 177.584 -0.460 0.000 1.162 200 A CA 1.518 53.407 52.037 -0.245 0.000 0.662 200 A CB -0.439 18.378 19.000 -0.306 0.000 0.812 200 A HN 0.685 nan 8.150 nan 0.000 0.450 201 H N -1.522 117.403 119.070 -0.242 0.000 2.785 201 H HA 0.145 4.703 4.556 0.004 0.000 0.268 201 H C 1.730 176.554 175.328 -0.839 0.000 1.153 201 H CA 0.164 55.918 56.048 -0.491 0.000 1.111 201 H CB 0.338 29.918 29.762 -0.303 0.000 1.633 201 H HN 0.621 nan 8.280 nan 0.000 0.576 202 R N 0.824 120.935 120.500 -0.649 0.000 2.096 202 R HA -0.203 4.140 4.340 0.004 0.000 0.240 202 R C 1.153 177.156 176.300 -0.494 0.000 1.139 202 R CA 2.114 57.952 56.100 -0.436 0.000 0.952 202 R CB -0.837 29.359 30.300 -0.174 0.000 0.854 202 R HN 0.524 nan 8.270 nan 0.000 0.436 203 H N 0.841 119.831 119.070 -0.133 0.000 2.546 203 H HA 0.022 4.580 4.556 0.004 0.000 0.277 203 H C 0.720 175.923 175.328 -0.207 0.000 1.004 203 H CA 1.237 57.184 56.048 -0.167 0.000 1.231 203 H CB -0.076 29.610 29.762 -0.127 0.000 1.382 203 H HN 0.735 nan 8.280 nan 0.000 0.580 204 E N 1.133 121.155 120.200 -0.297 0.000 2.498 204 E HA 0.232 4.584 4.350 0.004 0.000 0.203 204 E C 0.183 176.595 176.600 -0.312 0.000 1.013 204 E CA -0.272 56.010 56.400 -0.197 0.000 0.927 204 E CB 0.344 30.017 29.700 -0.045 0.000 1.012 204 E HN 0.258 nan 8.360 nan 0.000 0.482 205 I N 2.019 122.364 120.570 -0.375 0.000 2.396 205 I HA 0.135 4.307 4.170 0.004 0.000 0.289 205 I C 1.090 176.932 176.117 -0.458 0.000 1.056 205 I CA -0.312 60.761 61.300 -0.378 0.000 1.365 205 I CB 1.524 39.342 38.000 -0.303 0.000 1.407 205 I HN 0.144 nan 8.210 nan 0.000 0.509 206 A N 5.632 128.151 122.820 -0.501 0.000 1.903 206 A HA 0.527 4.850 4.320 0.004 0.000 0.213 206 A C 0.992 178.553 177.584 -0.039 0.000 1.185 206 A CA 1.147 52.972 52.037 -0.354 0.000 0.628 206 A CB 0.078 18.840 19.000 -0.396 0.000 0.830 206 A HN 0.774 nan 8.150 nan 0.000 0.446 207 A N -2.012 120.672 122.820 -0.227 0.000 2.608 207 A HA 0.559 4.882 4.320 0.004 0.000 0.292 207 A C -1.193 176.423 177.584 0.053 0.000 1.066 207 A CA -0.383 51.665 52.037 0.019 0.000 0.676 207 A CB 0.662 19.753 19.000 0.151 0.000 1.277 207 A HN 0.427 nan 8.150 nan 0.000 0.413 208 V N 1.718 121.702 119.914 0.117 0.000 2.439 208 V HA 0.552 4.674 4.120 0.004 0.000 0.282 208 V C -0.178 176.022 176.094 0.176 0.000 1.039 208 V CA -0.207 62.191 62.300 0.163 0.000 0.913 208 V CB 1.310 33.305 31.823 0.285 0.000 0.983 208 V HN 0.735 nan 8.190 nan 0.000 0.460 209 I N 7.051 127.710 120.570 0.150 0.000 2.466 209 I HA 0.715 4.887 4.170 0.004 0.000 0.289 209 I C -0.774 175.460 176.117 0.195 0.000 1.026 209 I CA -0.497 60.836 61.300 0.055 0.000 1.078 209 I CB 1.126 39.008 38.000 -0.197 0.000 1.249 209 I HN 0.747 nan 8.210 nan 0.000 0.429 210 I N 2.680 123.382 120.570 0.219 0.000 3.006 210 I HA 0.539 4.712 4.170 0.004 0.000 0.306 210 I C -1.415 174.852 176.117 0.249 0.000 1.250 210 I CA -0.877 60.598 61.300 0.291 0.000 0.996 210 I CB 2.315 40.383 38.000 0.114 0.000 1.261 210 I HN 0.480 nan 8.210 nan 0.000 0.442 211 E N 4.471 124.799 120.200 0.215 0.000 2.194 211 E HA 0.345 4.698 4.350 0.004 0.000 0.284 211 E C -2.427 174.242 176.600 0.116 0.000 1.035 211 E CA -1.750 54.718 56.400 0.112 0.000 0.836 211 E CB 0.905 30.624 29.700 0.030 0.000 1.070 211 E HN 0.386 nan 8.360 nan 0.000 0.401 212 P HA 0.017 nan 4.420 nan 0.000 0.276 212 P C 0.668 177.861 177.300 -0.177 0.000 1.243 212 P CA -0.049 63.062 63.100 0.019 0.000 0.768 212 P CB 0.782 32.493 31.700 0.019 0.000 0.856 213 I N 0.297 120.497 120.570 -0.617 0.000 4.270 213 I HA -0.278 3.894 4.170 0.004 0.000 0.084 213 I C 0.401 176.085 176.117 -0.722 0.000 0.554 213 I CA 1.506 62.212 61.300 -0.989 0.000 1.128 213 I CB -2.057 35.651 38.000 -0.486 0.000 1.004 213 I HN 0.179 nan 8.210 nan 0.000 0.177 214 V N 3.388 123.133 119.914 -0.282 0.000 2.409 214 V HA 0.365 4.487 4.120 0.004 0.000 0.291 214 V C 0.331 176.429 176.094 0.006 0.000 1.020 214 V CA -0.505 61.743 62.300 -0.087 0.000 0.848 214 V CB 1.645 33.469 31.823 0.003 0.000 0.990 214 V HN 0.230 nan 8.190 nan 0.000 0.430 215 Q N 3.009 122.855 119.800 0.076 0.000 2.390 215 Q HA 0.394 4.736 4.340 0.004 0.000 0.249 215 Q C 1.022 177.054 176.000 0.052 0.000 0.996 215 Q CA -0.015 55.826 55.803 0.064 0.000 0.899 215 Q CB 1.889 30.674 28.738 0.078 0.000 1.216 215 Q HN 0.945 nan 8.270 nan 0.000 0.465 216 G N 1.765 110.592 108.800 0.044 0.000 2.688 216 G HA2 -0.140 3.823 3.960 0.004 0.000 0.211 216 G HA3 -0.140 3.823 3.960 0.004 0.000 0.211 216 G C 1.129 176.044 174.900 0.025 0.000 1.399 216 G CA 0.674 45.855 45.100 0.134 0.000 0.901 216 G HN 0.654 nan 8.290 nan 0.000 0.555 217 A N 0.231 123.018 122.820 -0.055 0.000 2.076 217 A HA 0.164 4.486 4.320 0.004 0.000 0.220 217 A C 2.413 179.891 177.584 -0.178 0.000 1.160 217 A CA 1.986 53.863 52.037 -0.268 0.000 0.653 217 A CB -0.734 17.797 19.000 -0.783 0.000 0.801 217 A HN 0.723 nan 8.150 nan 0.000 0.455 218 G N -2.109 106.653 108.800 -0.064 0.000 2.920 218 G HA2 0.366 4.328 3.960 0.004 0.000 0.208 218 G HA3 0.366 4.328 3.960 0.004 0.000 0.208 218 G C 0.838 175.733 174.900 -0.008 0.000 1.159 218 G CA 0.818 45.907 45.100 -0.018 0.000 0.784 218 G HN 1.461 nan 8.290 nan 0.000 0.535 219 G N -0.898 107.893 108.800 -0.016 0.000 3.732 219 G HA2 -0.052 3.910 3.960 0.004 0.000 0.220 219 G HA3 -0.052 3.910 3.960 0.004 0.000 0.220 219 G C 0.567 175.455 174.900 -0.020 0.000 0.903 219 G CA -0.037 45.058 45.100 -0.009 0.000 0.896 219 G HN 0.213 nan 8.290 nan 0.000 0.685 220 M N 0.352 119.928 119.600 -0.040 0.000 2.206 220 M HA -0.150 4.333 4.480 0.004 0.000 0.197 220 M C 0.465 176.774 176.300 0.015 0.000 0.375 220 M CA 0.854 56.131 55.300 -0.038 0.000 0.410 220 M CB -1.931 30.572 32.600 -0.161 0.000 1.204 220 M HN 0.572 nan 8.290 nan 0.000 0.932 221 R N 0.011 120.536 120.500 0.042 0.000 2.459 221 R HA 0.716 5.059 4.340 0.004 0.000 0.281 221 R C 0.286 176.630 176.300 0.074 0.000 1.050 221 R CA -0.280 55.861 56.100 0.068 0.000 1.055 221 R CB 0.967 31.319 30.300 0.086 0.000 1.045 221 R HN 0.381 nan 8.270 nan 0.000 0.495 222 M N 3.731 123.371 119.600 0.067 0.000 2.067 222 M HA 0.282 4.765 4.480 0.004 0.000 0.286 222 M C -1.357 174.973 176.300 0.049 0.000 0.922 222 M CA -0.793 54.502 55.300 -0.008 0.000 0.937 222 M CB 1.281 33.867 32.600 -0.023 0.000 1.550 222 M HN 0.548 nan 8.290 nan 0.000 0.433 223 Y N -0.976 119.329 120.300 0.008 0.000 2.602 223 Y HA 0.602 5.154 4.550 0.004 0.000 0.330 223 Y C -0.049 175.941 175.900 0.149 0.000 1.114 223 Y CA -1.264 56.889 58.100 0.088 0.000 1.182 223 Y CB 0.583 39.066 38.460 0.038 0.000 1.305 223 Y HN 0.479 nan 8.280 nan 0.000 0.502 224 H N 2.870 122.212 119.070 0.453 0.000 2.848 224 H HA 0.131 4.690 4.556 0.004 0.000 0.341 224 H C -1.887 173.634 175.328 0.321 0.000 1.060 224 H CA -1.834 54.421 56.048 0.346 0.000 1.444 224 H CB 1.746 31.803 29.762 0.491 0.000 1.446 224 H HN 0.519 nan 8.280 nan 0.000 0.583 225 P HA -0.138 nan 4.420 nan 0.000 0.219 225 P C 1.266 178.676 177.300 0.182 0.000 1.146 225 P CA 1.003 64.179 63.100 0.127 0.000 0.808 225 P CB 0.375 32.071 31.700 -0.008 0.000 0.779 226 E N -0.955 119.376 120.200 0.218 0.000 2.171 226 E HA -0.212 4.140 4.350 0.004 0.000 0.197 226 E C 1.694 178.065 176.600 -0.382 0.000 0.997 226 E CA 1.382 57.550 56.400 -0.386 0.000 0.810 226 E CB -1.031 27.881 29.700 -1.313 0.000 0.738 226 E HN 0.258 nan 8.360 nan 0.000 0.467 227 W N 0.340 121.575 121.300 -0.108 0.000 2.318 227 W HA -0.213 4.450 4.660 0.005 0.000 0.313 227 W C 2.096 178.575 176.519 -0.067 0.000 1.221 227 W CA 1.460 58.808 57.345 0.005 0.000 1.266 227 W CB -0.310 29.224 29.460 0.123 0.000 1.150 227 W HN 0.137 nan 8.180 nan 0.000 0.496 228 L N -0.207 121.181 121.223 0.276 0.000 2.056 228 L HA -0.214 4.129 4.340 0.004 0.000 0.207 228 L C 2.353 179.261 176.870 0.062 0.000 1.078 228 L CA 1.330 56.260 54.840 0.151 0.000 0.749 228 L CB -0.891 41.247 42.059 0.132 0.000 0.901 228 L HN -0.039 nan 8.230 nan 0.000 0.433 229 K N -0.367 120.036 120.400 0.005 0.000 2.032 229 K HA -0.174 4.148 4.320 0.004 0.000 0.209 229 K C 2.343 178.914 176.600 -0.049 0.000 1.048 229 K CA 1.214 57.476 56.287 -0.042 0.000 0.927 229 K CB -0.091 32.346 32.500 -0.104 0.000 0.712 229 K HN 0.144 nan 8.250 nan 0.000 0.441 230 R N 0.845 121.285 120.500 -0.099 0.000 2.073 230 R HA -0.065 4.277 4.340 0.004 0.000 0.234 230 R C 2.309 178.611 176.300 0.003 0.000 1.134 230 R CA 1.272 57.320 56.100 -0.087 0.000 0.952 230 R CB -0.870 29.317 30.300 -0.189 0.000 0.850 230 R HN 0.298 nan 8.270 nan 0.000 0.433 231 I N 0.519 121.106 120.570 0.028 0.000 2.226 231 I HA -0.289 3.883 4.170 0.004 0.000 0.245 231 I C 2.657 178.843 176.117 0.115 0.000 1.100 231 I CA 1.262 62.608 61.300 0.077 0.000 1.374 231 I CB -0.231 37.815 38.000 0.076 0.000 1.057 231 I HN 0.060 nan 8.210 nan 0.000 0.413 232 R N 1.694 122.240 120.500 0.077 0.000 2.091 232 R HA -0.179 4.164 4.340 0.004 0.000 0.238 232 R C 2.088 178.426 176.300 0.064 0.000 1.136 232 R CA 1.760 57.899 56.100 0.066 0.000 0.959 232 R CB -0.291 30.032 30.300 0.038 0.000 0.856 232 R HN 0.242 nan 8.270 nan 0.000 0.437 233 K N -0.258 120.172 120.400 0.050 0.000 2.057 233 K HA -0.067 4.255 4.320 0.004 0.000 0.206 233 K C 2.163 178.808 176.600 0.075 0.000 1.050 233 K CA 1.756 58.071 56.287 0.047 0.000 0.935 233 K CB -0.234 32.280 32.500 0.023 0.000 0.715 233 K HN 0.201 nan 8.250 nan 0.000 0.439 234 I N 0.925 121.560 120.570 0.110 0.000 2.179 234 I HA -0.369 3.804 4.170 0.004 0.000 0.242 234 I C 2.463 178.666 176.117 0.143 0.000 1.088 234 I CA 1.022 62.413 61.300 0.151 0.000 1.357 234 I CB -0.360 37.798 38.000 0.263 0.000 1.051 234 I HN 0.262 nan 8.210 nan 0.000 0.409 235 C N 0.590 119.982 119.300 0.154 0.000 2.413 235 C HA -0.185 4.278 4.460 0.004 0.000 0.276 235 C C 2.480 177.534 174.990 0.105 0.000 1.236 235 C CA 0.814 59.913 59.018 0.135 0.000 1.735 235 C CB -1.059 26.762 27.740 0.135 0.000 2.031 235 C HN 0.528 nan 8.230 nan 0.000 0.474 236 D N 0.288 120.739 120.400 0.085 0.000 2.116 236 D HA -0.142 4.500 4.640 0.004 0.000 0.193 236 D C 2.321 178.664 176.300 0.072 0.000 0.998 236 D CA 1.376 55.418 54.000 0.069 0.000 0.836 236 D CB -0.432 40.398 40.800 0.050 0.000 0.951 236 D HN 0.330 nan 8.370 nan 0.000 0.449 237 R N 0.502 121.044 120.500 0.070 0.000 2.092 237 R HA -0.021 4.321 4.340 0.004 0.000 0.231 237 R C 1.857 178.196 176.300 0.064 0.000 1.119 237 R CA 0.931 57.069 56.100 0.062 0.000 0.970 237 R CB -0.001 30.334 30.300 0.058 0.000 0.864 237 R HN 0.167 nan 8.270 nan 0.000 0.440 238 E N -1.253 118.990 120.200 0.071 0.000 2.478 238 E HA 0.118 4.470 4.350 0.004 0.000 0.194 238 E C 0.800 177.446 176.600 0.078 0.000 1.045 238 E CA 0.771 57.204 56.400 0.055 0.000 0.868 238 E CB 0.536 30.256 29.700 0.034 0.000 0.885 238 E HN 0.476 nan 8.360 nan 0.000 0.505 239 G N 1.970 110.844 108.800 0.124 0.000 2.143 239 G HA2 -0.288 3.674 3.960 0.004 0.000 0.248 239 G HA3 -0.288 3.674 3.960 0.004 0.000 0.248 239 G C 0.296 175.394 174.900 0.331 0.000 0.991 239 G CA 0.260 45.489 45.100 0.216 0.000 0.689 239 G HN 0.242 nan 8.290 nan 0.000 0.522 240 I N 0.619 121.319 120.570 0.216 0.000 2.499 240 I HA 0.412 4.585 4.170 0.004 0.000 0.296 240 I C 1.138 177.387 176.117 0.220 0.000 0.992 240 I CA -0.973 60.472 61.300 0.242 0.000 1.297 240 I CB 1.141 39.193 38.000 0.087 0.000 1.410 240 I HN -0.043 nan 8.210 nan 0.000 0.507 241 L N 5.478 126.844 121.223 0.239 0.000 2.397 241 L HA 0.273 4.615 4.340 0.004 0.000 0.271 241 L C -0.448 176.467 176.870 0.074 0.000 1.148 241 L CA -0.473 54.410 54.840 0.073 0.000 0.825 241 L CB 0.891 42.935 42.059 -0.024 0.000 1.117 241 L HN 0.380 nan 8.230 nan 0.000 0.456 242 L N 4.563 125.807 121.223 0.036 0.000 2.305 242 L HA 0.516 4.859 4.340 0.004 0.000 0.284 242 L C -0.547 176.335 176.870 0.020 0.000 1.013 242 L CA 0.074 54.950 54.840 0.060 0.000 0.819 242 L CB 1.127 43.225 42.059 0.065 0.000 1.227 242 L HN 0.338 nan 8.230 nan 0.000 0.417 243 I N 5.436 126.029 120.570 0.038 0.000 2.321 243 I HA 0.546 4.718 4.170 0.004 0.000 0.291 243 I C 0.142 176.261 176.117 0.003 0.000 0.998 243 I CA -0.450 60.846 61.300 -0.006 0.000 1.227 243 I CB 1.589 39.577 38.000 -0.020 0.000 1.368 243 I HN 0.788 nan 8.210 nan 0.000 0.466 244 A N 4.838 127.646 122.820 -0.020 0.000 2.249 244 A HA 0.324 4.647 4.320 0.004 0.000 0.314 244 A C -0.480 177.093 177.584 -0.018 0.000 1.290 244 A CA -0.481 51.553 52.037 -0.005 0.000 0.893 244 A CB 0.418 19.403 19.000 -0.025 0.000 1.165 244 A HN 0.662 nan 8.150 nan 0.000 0.530 245 D N 2.688 123.106 120.400 0.029 0.000 2.441 245 D HA 0.139 4.781 4.640 0.004 0.000 0.221 245 D C 0.200 176.497 176.300 -0.005 0.000 1.156 245 D CA 0.104 54.126 54.000 0.037 0.000 0.896 245 D CB 0.485 41.398 40.800 0.189 0.000 1.028 245 D HN 0.581 nan 8.370 nan 0.000 0.509 246 E N 3.380 123.554 120.200 -0.043 0.000 2.423 246 E HA 0.101 4.453 4.350 0.004 0.000 0.198 246 E C 1.550 178.098 176.600 -0.085 0.000 1.038 246 E CA -0.205 56.154 56.400 -0.068 0.000 1.011 246 E CB 0.557 30.230 29.700 -0.044 0.000 1.118 246 E HN 0.614 nan 8.360 nan 0.000 0.451 247 I N 0.852 121.374 120.570 -0.080 0.000 2.361 247 I HA -0.268 3.904 4.170 0.004 0.000 0.251 247 I C 2.287 178.295 176.117 -0.181 0.000 1.133 247 I CA 1.267 62.527 61.300 -0.066 0.000 1.413 247 I CB 0.021 37.997 38.000 -0.039 0.000 1.073 247 I HN 0.132 nan 8.210 nan 0.000 0.424 248 A N -0.026 122.555 122.820 -0.398 0.000 1.973 248 A HA -0.054 4.268 4.320 0.004 0.000 0.210 248 A C 2.279 179.482 177.584 -0.635 0.000 1.200 248 A CA 1.133 52.632 52.037 -0.896 0.000 0.707 248 A CB -0.668 17.358 19.000 -1.623 0.000 0.862 248 A HN 0.416 nan 8.150 nan 0.000 0.461 249 T N -2.289 112.045 114.554 -0.366 0.000 3.081 249 T HA 0.296 4.648 4.350 0.004 0.000 0.255 249 T C 1.120 175.760 174.700 -0.101 0.000 1.113 249 T CA 0.494 62.495 62.100 -0.166 0.000 1.082 249 T CB -0.451 68.352 68.868 -0.109 0.000 0.939 249 T HN 0.418 nan 8.240 nan 0.000 0.506 250 G N 0.412 109.132 108.800 -0.132 0.000 2.594 250 G HA2 0.399 4.361 3.960 0.004 0.000 0.243 250 G HA3 0.399 4.361 3.960 0.004 0.000 0.243 250 G C -0.260 174.421 174.900 -0.365 0.000 1.229 250 G CA -0.799 44.103 45.100 -0.330 0.000 0.843 250 G HN 0.463 nan 8.290 nan 0.000 0.578 251 F N -0.661 118.967 119.950 -0.536 0.000 3.056 251 F HA -0.218 4.311 4.527 0.004 0.000 0.301 251 F C 1.771 177.239 175.800 -0.554 0.000 0.907 251 F CA 1.069 58.720 58.000 -0.581 0.000 1.113 251 F CB -1.423 37.386 39.000 -0.317 0.000 1.123 251 F HN 1.556 nan 8.300 nan 0.000 0.661 252 G N -0.718 107.712 108.800 -0.617 0.000 2.195 252 G HA2 -0.430 3.532 3.960 0.004 0.000 0.246 252 G HA3 -0.430 3.532 3.960 0.004 0.000 0.246 252 G C 0.863 175.679 174.900 -0.139 0.000 0.984 252 G CA 0.626 45.304 45.100 -0.703 0.000 0.633 252 G HN 0.590 nan 8.290 nan 0.000 0.525 253 R N 1.420 121.969 120.500 0.083 0.000 2.105 253 R HA -0.050 4.292 4.340 0.004 0.000 0.239 253 R C 2.647 179.052 176.300 0.175 0.000 1.135 253 R CA 2.910 59.156 56.100 0.243 0.000 0.967 253 R CB -0.834 29.691 30.300 0.375 0.000 0.861 253 R HN 0.742 nan 8.270 nan 0.000 0.442 254 T N -4.139 110.504 114.554 0.149 0.000 3.107 254 T HA 0.321 4.673 4.350 0.004 0.000 0.249 254 T C 1.245 176.083 174.700 0.230 0.000 1.096 254 T CA 0.343 62.555 62.100 0.186 0.000 1.012 254 T CB 0.495 69.495 68.868 0.221 0.000 0.977 254 T HN 0.411 nan 8.240 nan 0.000 0.527 255 G N 0.874 109.790 108.800 0.192 0.000 2.238 255 G HA2 -0.156 3.806 3.960 0.004 0.000 0.217 255 G HA3 -0.156 3.806 3.960 0.004 0.000 0.217 255 G C -0.050 174.994 174.900 0.241 0.000 0.996 255 G CA -0.236 44.991 45.100 0.210 0.000 0.632 255 G HN 0.627 nan 8.290 nan 0.000 0.503 256 K N -0.384 120.089 120.400 0.122 0.000 2.281 256 K HA 0.651 4.973 4.320 0.004 0.000 0.242 256 K C 0.899 177.476 176.600 -0.039 0.000 0.971 256 K CA -0.825 55.496 56.287 0.058 0.000 0.834 256 K CB 2.293 34.600 32.500 -0.321 0.000 1.181 256 K HN 0.046 nan 8.250 nan 0.000 0.435 257 L N 1.056 122.244 121.223 -0.058 0.000 2.012 257 L HA -0.007 4.335 4.340 0.004 0.000 0.210 257 L C -0.159 176.160 176.870 -0.919 0.000 1.073 257 L CA 1.965 56.458 54.840 -0.578 0.000 0.748 257 L CB -0.019 41.830 42.059 -0.349 0.000 0.891 257 L HN 0.427 nan 8.230 nan 0.000 0.431 258 F N -2.319 117.524 119.950 -0.178 0.000 2.551 258 F HA 0.522 5.051 4.527 0.004 0.000 0.316 258 F C 1.047 176.776 175.800 -0.119 0.000 1.089 258 F CA -0.430 57.452 58.000 -0.196 0.000 0.915 258 F CB 1.182 40.060 39.000 -0.203 0.000 1.186 258 F HN -0.159 nan 8.300 nan 0.000 0.456 259 A N 0.531 123.412 122.820 0.102 0.000 2.019 259 A HA -0.142 4.180 4.320 0.004 0.000 0.219 259 A C 1.961 179.629 177.584 0.140 0.000 1.164 259 A CA 1.672 53.801 52.037 0.154 0.000 0.644 259 A CB -1.183 17.876 19.000 0.097 0.000 0.805 259 A HN 0.906 nan 8.150 nan 0.000 0.449 260 C N -0.321 119.031 119.300 0.088 0.000 2.410 260 C HA -0.114 4.349 4.460 0.004 0.000 0.281 260 C C 2.453 177.471 174.990 0.048 0.000 1.318 260 C CA 1.156 60.207 59.018 0.055 0.000 1.776 260 C CB -1.328 26.419 27.740 0.013 0.000 1.942 260 C HN 0.667 nan 8.230 nan 0.000 0.508 261 E N -0.451 119.766 120.200 0.027 0.000 2.265 261 E HA -0.212 4.140 4.350 0.004 0.000 0.196 261 E C 1.489 178.055 176.600 -0.057 0.000 0.996 261 E CA 1.036 57.422 56.400 -0.024 0.000 0.832 261 E CB -0.220 29.450 29.700 -0.050 0.000 0.756 261 E HN 0.778 nan 8.360 nan 0.000 0.491 262 H N -0.364 118.708 119.070 0.002 0.000 2.456 262 H HA -0.044 4.514 4.556 0.004 0.000 0.296 262 H C 1.627 176.940 175.328 -0.026 0.000 1.079 262 H CA 1.244 57.279 56.048 -0.022 0.000 1.322 262 H CB 0.205 29.936 29.762 -0.052 0.000 1.388 262 H HN 0.147 nan 8.280 nan 0.000 0.538 263 A N 0.038 122.915 122.820 0.096 0.000 2.390 263 A HA 0.120 4.443 4.320 0.004 0.000 0.232 263 A C 0.270 177.867 177.584 0.023 0.000 1.233 263 A CA -0.031 52.036 52.037 0.050 0.000 0.907 263 A CB 0.268 19.300 19.000 0.054 0.000 0.967 263 A HN 0.439 nan 8.150 nan 0.000 0.512 264 E N -0.653 119.558 120.200 0.019 0.000 2.297 264 E HA -0.230 4.123 4.350 0.004 0.000 0.228 264 E C -0.307 176.295 176.600 0.004 0.000 1.213 264 E CA 0.775 57.179 56.400 0.006 0.000 0.712 264 E CB -1.942 27.759 29.700 0.001 0.000 1.202 264 E HN 0.873 nan 8.360 nan 0.000 0.376 265 I N -3.596 116.979 120.570 0.008 0.000 3.002 265 I HA 0.846 5.018 4.170 0.004 0.000 0.310 265 I C -0.507 175.605 176.117 -0.009 0.000 1.087 265 I CA -1.058 60.244 61.300 0.003 0.000 1.017 265 I CB 2.245 40.252 38.000 0.013 0.000 1.226 265 I HN -0.025 nan 8.210 nan 0.000 0.443 266 A N 3.399 126.207 122.820 -0.019 0.000 2.371 266 A HA 0.952 5.275 4.320 0.004 0.000 0.311 266 A C -2.781 174.778 177.584 -0.041 0.000 1.068 266 A CA -1.529 50.482 52.037 -0.044 0.000 0.744 266 A CB 0.883 19.852 19.000 -0.051 0.000 1.239 266 A HN 0.660 nan 8.150 nan 0.000 0.435 267 P HA 0.298 nan 4.420 nan 0.000 0.278 267 P C -0.380 176.876 177.300 -0.075 0.000 1.266 267 P CA -0.247 62.822 63.100 -0.051 0.000 0.807 267 P CB 1.090 32.754 31.700 -0.059 0.000 1.094 268 D N -0.417 119.935 120.400 -0.079 0.000 2.194 268 D HA 0.088 4.731 4.640 0.004 0.000 0.204 268 D C 0.581 176.795 176.300 -0.143 0.000 0.964 268 D CA 1.316 55.242 54.000 -0.122 0.000 0.846 268 D CB 0.389 41.095 40.800 -0.155 0.000 0.962 268 D HN 0.325 nan 8.370 nan 0.000 0.490 269 I N 1.057 121.553 120.570 -0.123 0.000 2.569 269 I HA 0.241 4.413 4.170 0.004 0.000 0.290 269 I C -1.245 174.803 176.117 -0.114 0.000 1.088 269 I CA -0.917 60.306 61.300 -0.130 0.000 1.047 269 I CB 2.890 40.811 38.000 -0.131 0.000 1.237 269 I HN -0.228 nan 8.210 nan 0.000 0.421 270 L N 6.872 128.018 121.223 -0.127 0.000 2.356 270 L HA 0.620 4.962 4.340 0.004 0.000 0.277 270 L C -1.029 175.775 176.870 -0.110 0.000 0.996 270 L CA -0.056 54.700 54.840 -0.140 0.000 0.822 270 L CB 1.351 43.280 42.059 -0.216 0.000 1.256 270 L HN 0.664 nan 8.230 nan 0.000 0.413 271 C N 5.647 124.895 119.300 -0.085 0.000 2.319 271 C HA 0.736 5.199 4.460 0.004 0.000 0.335 271 C C -0.070 174.903 174.990 -0.029 0.000 1.274 271 C CA -0.861 58.129 59.018 -0.047 0.000 1.806 271 C CB 0.278 27.994 27.740 -0.039 0.000 2.329 271 C HN 0.723 nan 8.230 nan 0.000 0.524 272 L N 2.708 123.945 121.223 0.025 0.000 2.371 272 L HA 0.954 5.296 4.340 0.004 0.000 0.262 272 L C 0.375 177.329 176.870 0.140 0.000 1.006 272 L CA -0.083 54.818 54.840 0.101 0.000 0.818 272 L CB 2.125 44.297 42.059 0.188 0.000 1.354 272 L HN 0.891 nan 8.230 nan 0.000 0.415 276 L N 1.536 122.621 121.223 -0.230 0.000 2.021 276 L HA -0.120 4.222 4.340 0.004 0.000 0.215 276 L C 2.182 178.849 176.870 -0.338 0.000 1.074 276 L CA 3.386 57.955 54.840 -0.451 0.000 0.760 276 L CB -0.541 41.483 42.059 -0.058 0.000 0.889 276 L HN 0.635 nan 8.230 nan 0.000 0.433 277 T N -3.607 110.841 114.554 -0.176 0.000 3.163 277 T HA 0.389 4.742 4.350 0.004 0.000 0.252 277 T C 1.262 175.891 174.700 -0.119 0.000 1.056 277 T CA 0.173 62.198 62.100 -0.125 0.000 0.947 277 T CB -0.484 68.344 68.868 -0.066 0.000 1.016 277 T HN 0.721 nan 8.240 nan 0.000 0.554 278 G N 1.066 109.763 108.800 -0.171 0.000 2.179 278 G HA2 0.056 4.018 3.960 0.004 0.000 0.257 278 G HA3 0.056 4.018 3.960 0.004 0.000 0.257 278 G C 0.959 175.764 174.900 -0.157 0.000 1.010 278 G CA 0.120 45.121 45.100 -0.165 0.000 0.736 278 G HN 1.805 nan 8.290 nan 0.000 0.513 279 G N -1.450 107.282 108.800 -0.113 0.000 2.273 279 G HA2 -0.016 3.946 3.960 0.004 0.000 0.280 279 G HA3 -0.016 3.946 3.960 0.004 0.000 0.280 279 G C 1.166 176.040 174.900 -0.043 0.000 1.047 279 G CA 1.718 46.779 45.100 -0.064 0.000 0.869 279 G HN 2.139 nan 8.290 nan 0.000 0.502 280 T N -3.307 111.227 114.554 -0.034 0.000 3.039 280 T HA 0.536 4.889 4.350 0.004 0.000 0.250 280 T C 1.052 175.751 174.700 -0.001 0.000 1.052 280 T CA 1.403 63.495 62.100 -0.012 0.000 1.125 280 T CB 0.081 68.937 68.868 -0.020 0.000 0.908 280 T HN 1.593 nan 8.240 nan 0.000 0.473 281 M N -0.771 118.825 119.600 -0.006 0.000 2.895 281 M HA 0.490 4.972 4.480 0.004 0.000 0.271 281 M C -1.239 175.060 176.300 -0.002 0.000 1.174 281 M CA -0.942 54.353 55.300 -0.008 0.000 0.816 281 M CB 1.540 34.123 32.600 -0.027 0.000 1.647 281 M HN -0.185 nan 8.290 nan 0.000 0.506 282 T N 1.451 116.002 114.554 -0.004 0.000 2.884 282 T HA 0.680 5.033 4.350 0.004 0.000 0.298 282 T C -1.177 173.525 174.700 0.004 0.000 0.998 282 T CA -0.094 62.013 62.100 0.012 0.000 1.124 282 T CB 0.334 69.212 68.868 0.017 0.000 0.931 282 T HN 0.615 nan 8.240 nan 0.000 0.531 283 L N 3.841 125.077 121.223 0.023 0.000 2.724 283 L HA 0.661 5.003 4.340 0.004 0.000 0.258 283 L C -1.070 175.831 176.870 0.051 0.000 0.967 283 L CA -0.191 54.665 54.840 0.027 0.000 0.891 283 L CB 1.966 44.029 42.059 0.007 0.000 1.456 283 L HN 0.810 nan 8.230 nan 0.000 0.416 284 S N 1.941 117.680 115.700 0.066 0.000 2.638 284 S HA 1.061 5.533 4.470 0.004 0.000 0.274 284 S C -1.136 173.521 174.600 0.096 0.000 1.157 284 S CA -0.170 58.082 58.200 0.087 0.000 0.826 284 S CB 1.872 65.124 63.200 0.087 0.000 1.139 284 S HN 1.711 nan 8.310 nan 0.000 0.474 285 A N 0.531 123.415 122.820 0.107 0.000 2.547 285 A HA 0.785 5.107 4.320 0.004 0.000 0.297 285 A C -0.824 176.811 177.584 0.086 0.000 1.056 285 A CA -0.713 51.390 52.037 0.110 0.000 0.688 285 A CB 1.634 20.697 19.000 0.104 0.000 1.282 285 A HN 0.834 nan 8.150 nan 0.000 0.400 286 T N 2.455 117.070 114.554 0.102 0.000 2.815 286 T HA 0.561 4.913 4.350 0.004 0.000 0.289 286 T C -0.761 173.948 174.700 0.014 0.000 1.000 286 T CA -0.129 61.988 62.100 0.029 0.000 0.958 286 T CB 0.454 69.319 68.868 -0.005 0.000 0.944 286 T HN 0.414 nan 8.240 nan 0.000 0.442 287 L N 2.590 123.787 121.223 -0.043 0.000 2.334 287 L HA 0.818 5.161 4.340 0.004 0.000 0.275 287 L C 0.679 177.487 176.870 -0.103 0.000 1.036 287 L CA -0.106 54.698 54.840 -0.061 0.000 0.807 287 L CB 1.971 43.979 42.059 -0.084 0.000 1.231 287 L HN 0.624 nan 8.230 nan 0.000 0.438 288 T N -0.709 113.783 114.554 -0.104 0.000 2.696 288 T HA 0.609 4.961 4.350 0.004 0.000 0.291 288 T C -0.541 174.091 174.700 -0.113 0.000 1.095 288 T CA -0.093 61.926 62.100 -0.135 0.000 1.026 288 T CB 1.349 70.105 68.868 -0.186 0.000 1.390 288 T HN 0.750 nan 8.240 nan 0.000 0.513 289 T N -0.402 114.075 114.554 -0.129 0.000 2.881 289 T HA 0.435 4.787 4.350 0.004 0.000 0.278 289 T C 1.193 175.845 174.700 -0.080 0.000 0.982 289 T CA -0.541 61.499 62.100 -0.099 0.000 0.989 289 T CB 1.065 69.868 68.868 -0.108 0.000 1.058 289 T HN 0.631 nan 8.240 nan 0.000 0.529 290 R N 0.223 120.692 120.500 -0.053 0.000 2.096 290 R HA -0.101 4.241 4.340 0.004 0.000 0.235 290 R C 2.364 178.648 176.300 -0.026 0.000 1.127 290 R CA 1.781 57.861 56.100 -0.033 0.000 0.968 290 R CB -0.472 29.815 30.300 -0.021 0.000 0.861 290 R HN 0.900 nan 8.270 nan 0.000 0.440 291 E N -0.225 119.957 120.200 -0.030 0.000 2.058 291 E HA -0.168 4.185 4.350 0.004 0.000 0.194 291 E C 1.685 178.306 176.600 0.035 0.000 0.997 291 E CA 2.034 58.435 56.400 0.003 0.000 0.801 291 E CB -0.330 29.369 29.700 -0.003 0.000 0.746 291 E HN 0.164 nan 8.360 nan 0.000 0.450 292 V N 0.884 120.756 119.914 -0.070 0.000 2.270 292 V HA -0.221 3.901 4.120 0.004 0.000 0.245 292 V C 2.461 178.539 176.094 -0.026 0.000 1.043 292 V CA 1.910 64.147 62.300 -0.104 0.000 1.014 292 V CB -1.019 30.605 31.823 -0.333 0.000 0.645 292 V HN 0.516 nan 8.190 nan 0.000 0.447 293 A N -0.565 122.217 122.820 -0.063 0.000 1.902 293 A HA -0.237 4.086 4.320 0.004 0.000 0.217 293 A C 2.176 179.763 177.584 0.005 0.000 1.181 293 A CA 1.914 53.925 52.037 -0.045 0.000 0.623 293 A CB -0.435 18.541 19.000 -0.039 0.000 0.818 293 A HN 0.636 nan 8.150 nan 0.000 0.443 294 E N -0.988 119.217 120.200 0.008 0.000 2.072 294 E HA -0.100 4.252 4.350 0.004 0.000 0.190 294 E C 2.088 178.696 176.600 0.013 0.000 0.982 294 E CA 1.406 57.814 56.400 0.014 0.000 0.803 294 E CB -0.306 29.398 29.700 0.006 0.000 0.755 294 E HN 0.576 nan 8.360 nan 0.000 0.453 295 T N 1.756 116.321 114.554 0.019 0.000 2.684 295 T HA -0.156 4.197 4.350 0.004 0.000 0.267 295 T C 1.998 176.686 174.700 -0.019 0.000 1.036 295 T CA 0.997 63.081 62.100 -0.026 0.000 1.148 295 T CB -0.212 68.613 68.868 -0.071 0.000 0.863 295 T HN 0.110 nan 8.240 nan 0.000 0.436 296 I N 0.923 121.514 120.570 0.034 0.000 2.163 296 I HA -0.171 4.001 4.170 0.004 0.000 0.243 296 I C 2.634 178.791 176.117 0.068 0.000 1.085 296 I CA 1.049 62.387 61.300 0.064 0.000 1.347 296 I CB -0.352 37.713 38.000 0.108 0.000 1.044 296 I HN 0.163 nan 8.210 nan 0.000 0.408 297 S N 0.670 116.409 115.700 0.065 0.000 2.447 297 S HA -0.086 4.387 4.470 0.004 0.000 0.233 297 S C 1.531 176.151 174.600 0.034 0.000 1.006 297 S CA 0.907 59.144 58.200 0.062 0.000 0.957 297 S CB -0.265 62.970 63.200 0.059 0.000 0.773 297 S HN 0.431 nan 8.310 nan 0.000 0.507 298 N N 1.035 119.744 118.700 0.016 0.000 2.422 298 N HA 0.121 4.864 4.740 0.004 0.000 0.181 298 N C 0.911 176.419 175.510 -0.003 0.000 1.080 298 N CA 0.176 53.227 53.050 0.002 0.000 0.893 298 N CB -0.194 38.286 38.487 -0.011 0.000 0.973 298 N HN 0.352 nan 8.380 nan 0.000 0.456 299 G N 0.260 109.060 108.800 0.000 0.000 2.588 299 G HA2 0.048 4.010 3.960 0.004 0.000 0.278 299 G HA3 0.048 4.010 3.960 0.004 0.000 0.278 299 G C 0.836 175.743 174.900 0.011 0.000 1.307 299 G CA -0.345 44.755 45.100 -0.001 0.000 1.016 299 G HN 0.040 nan 8.290 nan 0.000 0.503 300 E N -0.405 119.801 120.200 0.011 0.000 2.082 300 E HA -0.340 4.012 4.350 0.004 0.000 0.215 300 E C 2.811 179.420 176.600 0.015 0.000 1.048 300 E CA 1.820 58.227 56.400 0.012 0.000 0.869 300 E CB -0.291 29.417 29.700 0.013 0.000 0.773 300 E HN 0.467 nan 8.360 nan 0.000 0.466 301 A N -0.235 122.598 122.820 0.022 0.000 2.024 301 A HA -0.066 4.256 4.320 0.004 0.000 0.220 301 A C 2.028 179.628 177.584 0.026 0.000 1.164 301 A CA 1.784 53.834 52.037 0.022 0.000 0.643 301 A CB -0.703 18.313 19.000 0.027 0.000 0.806 301 A HN 0.526 nan 8.150 nan 0.000 0.451 302 G N -2.479 106.340 108.800 0.032 0.000 2.184 302 G HA2 -0.286 3.676 3.960 0.004 0.000 0.264 302 G HA3 -0.286 3.676 3.960 0.004 0.000 0.264 302 G C 0.544 175.474 174.900 0.051 0.000 0.975 302 G CA 0.822 45.942 45.100 0.033 0.000 0.642 302 G HN 2.190 nan 8.290 nan 0.000 0.536 303 C N -3.142 116.202 119.300 0.074 0.000 3.259 303 C HA 0.697 5.159 4.460 0.004 0.000 0.344 303 C C -0.293 174.804 174.990 0.178 0.000 1.401 303 C CA -1.502 57.586 59.018 0.117 0.000 1.219 303 C CB 0.725 28.522 27.740 0.094 0.000 1.521 303 C HN 1.277 nan 8.230 nan 0.000 0.455 304 F N 2.958 122.952 119.950 0.074 0.000 2.445 304 F HA 0.586 5.115 4.527 0.005 0.000 0.359 304 F C 0.669 176.528 175.800 0.098 0.000 1.101 304 F CA -1.143 56.899 58.000 0.070 0.000 1.177 304 F CB 0.851 39.893 39.000 0.070 0.000 1.110 304 F HN 0.581 nan 8.300 nan 0.000 0.522 305 M N 7.451 126.775 119.600 -0.459 0.000 3.596 305 M HA 0.117 4.600 4.480 0.004 0.000 0.219 305 M C -0.976 175.014 176.300 -0.516 0.000 1.471 305 M CA 0.520 55.602 55.300 -0.364 0.000 1.644 305 M CB -1.683 30.800 32.600 -0.195 0.000 1.083 305 M HN 0.714 nan 8.290 nan 0.000 0.579 306 H N -1.151 117.569 119.070 -0.583 0.000 3.046 306 H HA 0.642 5.201 4.556 0.005 0.000 0.361 306 H C -0.499 174.922 175.328 0.155 0.000 1.235 306 H CA -0.301 55.551 56.048 -0.326 0.000 1.146 306 H CB 2.009 31.363 29.762 -0.681 0.000 1.859 306 H HN 0.506 nan 8.280 nan 0.000 0.548 307 G N 3.636 112.644 108.800 0.346 0.000 3.163 307 G HA2 0.169 4.131 3.960 0.004 0.000 0.266 307 G HA3 0.169 4.131 3.960 0.004 0.000 0.266 307 G C -3.110 171.926 174.900 0.226 0.000 3.692 307 G CA -0.864 44.457 45.100 0.368 0.000 0.490 307 G HN 0.402 nan 8.290 nan 0.000 0.318 308 P HA 0.293 nan 4.420 nan 0.000 0.271 308 P C 1.418 178.795 177.300 0.129 0.000 1.218 308 P CA -0.157 63.068 63.100 0.208 0.000 0.780 308 P CB 0.947 32.816 31.700 0.282 0.000 0.901 309 T N 0.736 115.329 114.554 0.065 0.000 2.653 309 T HA -0.179 4.174 4.350 0.004 0.000 0.268 309 T C 0.902 175.494 174.700 -0.180 0.000 1.035 309 T CA 1.693 63.738 62.100 -0.090 0.000 1.154 309 T CB -0.719 68.032 68.868 -0.195 0.000 0.862 309 T HN 0.371 nan 8.240 nan 0.000 0.441 310 F N 0.647 120.618 119.950 0.035 0.000 2.663 310 F HA 0.418 4.947 4.527 0.002 0.000 0.299 310 F C 0.803 176.634 175.800 0.053 0.000 1.143 310 F CA -0.642 57.342 58.000 -0.027 0.000 1.387 310 F CB -0.549 38.334 39.000 -0.194 0.000 1.019 310 F HN 0.108 nan 8.300 nan 0.000 0.523 311 M N 0.429 120.124 119.600 0.159 0.000 2.261 311 M HA 0.151 4.633 4.480 0.004 0.000 0.350 311 M C 1.364 177.536 176.300 -0.213 0.000 1.343 311 M CA 1.446 56.751 55.300 0.008 0.000 1.003 311 M CB 0.148 32.763 32.600 0.025 0.000 1.848 311 M HN 0.509 nan 8.290 nan 0.000 0.456 312 G N 3.364 111.913 108.800 -0.419 0.000 2.155 312 G HA2 -0.344 3.618 3.960 0.004 0.000 0.257 312 G HA3 -0.344 3.618 3.960 0.004 0.000 0.257 312 G C 0.013 174.826 174.900 -0.145 0.000 0.983 312 G CA 0.557 45.231 45.100 -0.711 0.000 0.676 312 G HN 0.997 nan 8.290 nan 0.000 0.528 313 N N 1.084 119.823 118.700 0.064 0.000 2.160 313 N HA 0.134 4.876 4.740 0.004 0.000 0.283 313 N C -0.217 175.345 175.510 0.086 0.000 1.363 313 N CA -0.085 53.102 53.050 0.228 0.000 0.848 313 N CB 0.601 39.185 38.487 0.161 0.000 1.127 313 N HN 0.167 nan 8.380 nan 0.000 0.493 314 P HA -0.218 nan 4.420 nan 0.000 0.216 314 P C 1.451 178.721 177.300 -0.050 0.000 1.157 314 P CA 0.769 63.753 63.100 -0.193 0.000 0.880 314 P CB 0.105 31.568 31.700 -0.395 0.000 0.791 315 L N -0.386 120.832 121.223 -0.009 0.000 2.017 315 L HA -0.100 4.242 4.340 0.004 0.000 0.208 315 L C 2.242 179.105 176.870 -0.011 0.000 1.073 315 L CA 2.249 57.084 54.840 -0.008 0.000 0.745 315 L CB -1.639 40.419 42.059 -0.002 0.000 0.894 315 L HN -0.109 nan 8.230 nan 0.000 0.432 316 A N -1.532 121.283 122.820 -0.007 0.000 1.930 316 A HA -0.214 4.109 4.320 0.004 0.000 0.217 316 A C 2.384 179.960 177.584 -0.013 0.000 1.175 316 A CA 1.699 53.726 52.037 -0.016 0.000 0.627 316 A CB -1.444 17.546 19.000 -0.017 0.000 0.815 316 A HN 0.635 nan 8.150 nan 0.000 0.443 317 C N -1.033 118.268 119.300 0.002 0.000 2.425 317 C HA 0.070 4.533 4.460 0.004 0.000 0.277 317 C C 3.289 178.282 174.990 0.006 0.000 1.280 317 C CA 0.716 59.741 59.018 0.012 0.000 1.744 317 C CB -1.302 26.472 27.740 0.056 0.000 1.989 317 C HN 0.704 nan 8.230 nan 0.000 0.491 318 A N 0.511 123.333 122.820 0.002 0.000 1.898 318 A HA 0.095 4.417 4.320 0.004 0.000 0.216 318 A C 2.359 179.931 177.584 -0.021 0.000 1.181 318 A CA 1.974 54.009 52.037 -0.004 0.000 0.620 318 A CB -0.833 18.163 19.000 -0.007 0.000 0.819 318 A HN 0.552 nan 8.150 nan 0.000 0.442 319 A N -0.037 122.766 122.820 -0.027 0.000 1.877 319 A HA 0.164 4.486 4.320 0.004 0.000 0.216 319 A C 2.525 180.071 177.584 -0.063 0.000 1.186 319 A CA 2.117 54.129 52.037 -0.042 0.000 0.620 319 A CB -1.084 17.893 19.000 -0.038 0.000 0.822 319 A HN 1.055 nan 8.150 nan 0.000 0.443 320 A N 0.238 123.019 122.820 -0.064 0.000 1.902 320 A HA -0.216 4.107 4.320 0.004 0.000 0.217 320 A C 1.940 179.470 177.584 -0.089 0.000 1.181 320 A CA 1.845 53.824 52.037 -0.098 0.000 0.623 320 A CB -0.687 18.262 19.000 -0.083 0.000 0.818 320 A HN 0.545 nan 8.150 nan 0.000 0.443 321 N N 0.483 119.155 118.700 -0.048 0.000 2.104 321 N HA -0.142 4.600 4.740 0.004 0.000 0.190 321 N C 1.860 177.340 175.510 -0.050 0.000 1.024 321 N CA 1.665 54.696 53.050 -0.032 0.000 0.853 321 N CB -0.574 37.910 38.487 -0.006 0.000 1.008 321 N HN 0.485 nan 8.380 nan 0.000 0.424 322 A N -0.014 122.767 122.820 -0.064 0.000 1.969 322 A HA -0.083 4.239 4.320 0.004 0.000 0.218 322 A C 2.472 179.961 177.584 -0.158 0.000 1.169 322 A CA 1.773 53.755 52.037 -0.092 0.000 0.635 322 A CB -0.708 18.241 19.000 -0.085 0.000 0.810 322 A HN 0.323 nan 8.150 nan 0.000 0.445 323 S N -0.405 115.209 115.700 -0.144 0.000 2.355 323 S HA -0.058 4.415 4.470 0.004 0.000 0.222 323 S C 1.934 176.487 174.600 -0.079 0.000 1.031 323 S CA 1.291 59.419 58.200 -0.120 0.000 0.993 323 S CB -0.454 62.710 63.200 -0.060 0.000 0.859 323 S HN 0.496 nan 8.310 nan 0.000 0.453 324 L N 1.157 122.321 121.223 -0.097 0.000 2.083 324 L HA -0.045 4.298 4.340 0.004 0.000 0.209 324 L C 2.951 179.817 176.870 -0.007 0.000 1.083 324 L CA 1.135 55.944 54.840 -0.051 0.000 0.752 324 L CB -0.748 41.295 42.059 -0.028 0.000 0.899 324 L HN 0.411 nan 8.230 nan 0.000 0.433 325 A N 0.459 123.260 122.820 -0.032 0.000 1.933 325 A HA -0.183 4.139 4.320 0.004 0.000 0.218 325 A C 2.206 179.779 177.584 -0.019 0.000 1.175 325 A CA 1.502 53.529 52.037 -0.015 0.000 0.628 325 A CB -0.609 18.375 19.000 -0.028 0.000 0.814 325 A HN 0.360 nan 8.150 nan 0.000 0.444 326 I N -0.361 120.150 120.570 -0.097 0.000 2.226 326 I HA -0.252 3.920 4.170 0.004 0.000 0.245 326 I C 2.268 178.429 176.117 0.074 0.000 1.100 326 I CA 1.099 62.334 61.300 -0.109 0.000 1.374 326 I CB -0.312 37.407 38.000 -0.468 0.000 1.057 326 I HN 0.281 nan 8.210 nan 0.000 0.413 327 L N 0.208 121.508 121.223 0.129 0.000 2.131 327 L HA -0.190 4.152 4.340 0.004 0.000 0.210 327 L C 2.379 179.434 176.870 0.309 0.000 1.092 327 L CA 1.216 56.217 54.840 0.269 0.000 0.759 327 L CB -0.635 41.476 42.059 0.086 0.000 0.903 327 L HN 0.283 nan 8.230 nan 0.000 0.435 328 E N 0.118 120.424 120.200 0.176 0.000 2.209 328 E HA -0.215 4.137 4.350 0.004 0.000 0.196 328 E C 2.233 178.918 176.600 0.141 0.000 0.993 328 E CA 1.461 57.953 56.400 0.153 0.000 0.819 328 E CB -0.043 29.713 29.700 0.094 0.000 0.745 328 E HN 0.574 nan 8.360 nan 0.000 0.477 329 S N -0.660 115.119 115.700 0.132 0.000 2.442 329 S HA -0.087 4.385 4.470 0.004 0.000 0.236 329 S C 1.849 176.489 174.600 0.067 0.000 1.007 329 S CA 0.845 59.099 58.200 0.090 0.000 0.965 329 S CB -0.228 63.022 63.200 0.083 0.000 0.773 329 S HN 0.434 nan 8.310 nan 0.000 0.504 330 G N 1.307 110.175 108.800 0.114 0.000 2.212 330 G HA2 -0.326 3.636 3.960 0.004 0.000 0.266 330 G HA3 -0.326 3.636 3.960 0.004 0.000 0.266 330 G C 0.482 175.211 174.900 -0.286 0.000 0.978 330 G CA 0.523 45.567 45.100 -0.094 0.000 0.632 330 G HN 0.524 nan 8.290 nan 0.000 0.537 331 D N 0.220 120.583 120.400 -0.061 0.000 2.149 331 D HA -0.114 4.528 4.640 0.004 0.000 0.198 331 D C 2.313 178.569 176.300 -0.075 0.000 0.990 331 D CA 1.495 55.465 54.000 -0.051 0.000 0.839 331 D CB -0.561 40.277 40.800 0.064 0.000 0.948 331 D HN 0.858 nan 8.370 nan 0.000 0.460 332 W N 1.600 122.933 121.300 0.055 0.000 2.313 332 W HA -0.232 4.431 4.660 0.005 0.000 0.293 332 W C 1.415 177.866 176.519 -0.113 0.000 1.216 332 W CA 0.672 58.023 57.345 0.009 0.000 1.223 332 W CB -1.052 28.460 29.460 0.087 0.000 1.138 332 W HN 0.108 nan 8.180 nan 0.000 0.535 333 Q N 0.781 119.921 119.800 -1.100 0.000 2.050 333 Q HA -0.287 4.055 4.340 0.004 0.000 0.202 333 Q C 2.378 178.135 176.000 -0.405 0.000 0.980 333 Q CA 2.356 57.555 55.803 -1.008 0.000 0.840 333 Q CB -0.455 27.652 28.738 -1.051 0.000 0.898 333 Q HN 0.259 nan 8.270 nan 0.000 0.424 334 Q N 0.870 120.491 119.800 -0.299 0.000 2.119 334 Q HA -0.162 4.181 4.340 0.004 0.000 0.201 334 Q C 1.825 177.770 176.000 -0.093 0.000 0.972 334 Q CA 1.603 57.310 55.803 -0.158 0.000 0.847 334 Q CB 0.065 28.731 28.738 -0.119 0.000 0.903 334 Q HN 0.342 nan 8.270 nan 0.000 0.433 335 Q N -0.994 118.767 119.800 -0.065 0.000 2.050 335 Q HA -0.117 4.225 4.340 0.004 0.000 0.202 335 Q C 2.102 178.082 176.000 -0.034 0.000 0.980 335 Q CA 1.780 57.581 55.803 -0.003 0.000 0.840 335 Q CB -0.030 28.757 28.738 0.083 0.000 0.898 335 Q HN 0.268 nan 8.270 nan 0.000 0.424 336 V N 0.838 120.694 119.914 -0.097 0.000 2.358 336 V HA -0.258 3.865 4.120 0.004 0.000 0.246 336 V C 2.238 178.304 176.094 -0.045 0.000 1.047 336 V CA 1.709 63.943 62.300 -0.110 0.000 1.035 336 V CB -0.936 30.808 31.823 -0.131 0.000 0.658 336 V HN 0.399 nan 8.190 nan 0.000 0.452 337 A N -0.032 122.752 122.820 -0.059 0.000 1.908 337 A HA -0.269 4.053 4.320 0.004 0.000 0.218 337 A C 1.999 179.569 177.584 -0.024 0.000 1.181 337 A CA 2.155 54.166 52.037 -0.042 0.000 0.627 337 A CB -0.632 18.327 19.000 -0.069 0.000 0.818 337 A HN 0.536 nan 8.150 nan 0.000 0.445 338 D N -0.130 120.256 120.400 -0.024 0.000 2.117 338 D HA -0.087 4.555 4.640 0.004 0.000 0.198 338 D C 1.854 178.157 176.300 0.005 0.000 0.982 338 D CA 1.055 55.051 54.000 -0.008 0.000 0.828 338 D CB -0.328 40.469 40.800 -0.004 0.000 0.967 338 D HN 0.527 nan 8.370 nan 0.000 0.464 339 I N 0.928 121.504 120.570 0.010 0.000 2.226 339 I HA -0.230 3.942 4.170 0.004 0.000 0.245 339 I C 2.465 178.595 176.117 0.022 0.000 1.100 339 I CA 1.007 62.321 61.300 0.024 0.000 1.374 339 I CB -0.159 37.865 38.000 0.040 0.000 1.057 339 I HN 0.007 nan 8.210 nan 0.000 0.413 340 E N 0.869 121.080 120.200 0.017 0.000 2.049 340 E HA -0.232 4.121 4.350 0.004 0.000 0.198 340 E C 2.307 178.917 176.600 0.016 0.000 1.007 340 E CA 1.968 58.381 56.400 0.021 0.000 0.809 340 E CB 0.066 29.777 29.700 0.019 0.000 0.749 340 E HN 0.252 nan 8.360 nan 0.000 0.450 341 V N 0.956 120.877 119.914 0.010 0.000 2.332 341 V HA -0.288 3.835 4.120 0.004 0.000 0.248 341 V C 2.572 178.674 176.094 0.012 0.000 1.055 341 V CA 2.291 64.597 62.300 0.009 0.000 1.038 341 V CB -0.627 31.198 31.823 0.004 0.000 0.651 341 V HN 0.399 nan 8.190 nan 0.000 0.450 342 Q N -0.563 119.245 119.800 0.014 0.000 2.119 342 Q HA -0.156 4.186 4.340 0.004 0.000 0.201 342 Q C 2.235 178.246 176.000 0.018 0.000 0.972 342 Q CA 1.546 57.358 55.803 0.016 0.000 0.847 342 Q CB -0.095 28.652 28.738 0.016 0.000 0.903 342 Q HN 0.611 nan 8.270 nan 0.000 0.433 343 L N 0.099 121.335 121.223 0.021 0.000 2.027 343 L HA -0.191 4.152 4.340 0.004 0.000 0.206 343 L C 2.634 179.518 176.870 0.024 0.000 1.074 343 L CA 1.373 56.227 54.840 0.023 0.000 0.745 343 L CB -0.383 41.693 42.059 0.027 0.000 0.898 343 L HN 0.209 nan 8.230 nan 0.000 0.433 344 R N -0.069 120.444 120.500 0.022 0.000 2.083 344 R HA -0.157 4.186 4.340 0.004 0.000 0.237 344 R C 2.110 178.422 176.300 0.020 0.000 1.137 344 R CA 1.369 57.482 56.100 0.021 0.000 0.951 344 R CB -0.554 29.757 30.300 0.018 0.000 0.851 344 R HN 0.417 nan 8.270 nan 0.000 0.434 345 E N 1.371 121.582 120.200 0.018 0.000 2.072 345 E HA -0.191 4.162 4.350 0.004 0.000 0.191 345 E C 1.991 178.603 176.600 0.020 0.000 0.985 345 E CA 1.299 57.709 56.400 0.017 0.000 0.801 345 E CB -0.159 29.550 29.700 0.015 0.000 0.750 345 E HN 0.542 nan 8.360 nan 0.000 0.452 346 Q N -0.082 119.731 119.800 0.021 0.000 2.354 346 Q HA 0.148 4.490 4.340 0.004 0.000 0.203 346 Q C 2.174 178.192 176.000 0.030 0.000 0.933 346 Q CA 0.223 56.041 55.803 0.025 0.000 0.901 346 Q CB 0.307 29.059 28.738 0.023 0.000 1.007 346 Q HN 0.218 nan 8.270 nan 0.000 0.495 347 L N -0.173 121.068 121.223 0.030 0.000 2.529 347 L HA 0.139 4.481 4.340 0.004 0.000 0.223 347 L C 2.239 179.129 176.870 0.033 0.000 1.113 347 L CA 0.094 54.956 54.840 0.036 0.000 0.861 347 L CB -0.258 41.824 42.059 0.038 0.000 1.012 347 L HN 0.145 nan 8.230 nan 0.000 0.461 348 A N 1.446 124.283 122.820 0.027 0.000 1.917 348 A HA -0.137 4.186 4.320 0.004 0.000 0.219 348 A C -0.119 177.479 177.584 0.022 0.000 1.182 348 A CA 1.642 53.693 52.037 0.023 0.000 0.633 348 A CB -1.667 17.345 19.000 0.020 0.000 0.819 348 A HN 0.269 nan 8.150 nan 0.000 0.448 349 P HA -0.083 nan 4.420 nan 0.000 0.219 349 P C 1.531 178.845 177.300 0.023 0.000 1.146 349 P CA 1.579 64.692 63.100 0.022 0.000 0.808 349 P CB -0.126 31.590 31.700 0.027 0.000 0.779 350 A N 0.120 122.959 122.820 0.031 0.000 2.076 350 A HA -0.208 4.114 4.320 0.004 0.000 0.220 350 A C 2.146 179.740 177.584 0.016 0.000 1.160 350 A CA 1.204 53.261 52.037 0.033 0.000 0.653 350 A CB -1.037 17.993 19.000 0.050 0.000 0.801 350 A HN 0.115 nan 8.150 nan 0.000 0.455 351 R N -0.230 120.278 120.500 0.013 0.000 2.241 351 R HA -0.095 4.248 4.340 0.004 0.000 0.224 351 R C 0.306 176.601 176.300 -0.007 0.000 1.101 351 R CA 1.229 57.332 56.100 0.004 0.000 0.995 351 R CB -0.122 30.183 30.300 0.008 0.000 0.870 351 R HN 0.504 nan 8.270 nan 0.000 0.463 352 D N -0.149 120.247 120.400 -0.006 0.000 2.369 352 D HA 0.093 4.735 4.640 0.004 0.000 0.211 352 D C 0.076 176.362 176.300 -0.024 0.000 1.077 352 D CA 0.111 54.103 54.000 -0.014 0.000 0.842 352 D CB 0.450 41.246 40.800 -0.007 0.000 0.947 352 D HN 0.110 nan 8.370 nan 0.000 0.509 353 A N 1.176 123.980 122.820 -0.026 0.000 2.401 353 A HA 0.071 4.393 4.320 0.004 0.000 0.259 353 A C 1.409 178.943 177.584 -0.084 0.000 1.103 353 A CA -0.246 51.765 52.037 -0.044 0.000 0.789 353 A CB 0.796 19.779 19.000 -0.027 0.000 1.035 353 A HN -0.080 nan 8.150 nan 0.000 0.491 354 E N 1.746 121.884 120.200 -0.103 0.000 2.114 354 E HA -0.206 4.147 4.350 0.004 0.000 0.199 354 E C 1.114 177.577 176.600 -0.227 0.000 1.008 354 E CA 1.408 57.724 56.400 -0.140 0.000 0.810 354 E CB -0.166 29.456 29.700 -0.130 0.000 0.739 354 E HN 0.737 nan 8.360 nan 0.000 0.456 355 M N 0.386 119.807 119.600 -0.298 0.000 2.618 355 M HA 0.057 4.540 4.480 0.004 0.000 0.240 355 M C 0.363 176.444 176.300 -0.366 0.000 1.123 355 M CA 0.203 55.196 55.300 -0.511 0.000 1.060 355 M CB -0.138 31.966 32.600 -0.825 0.000 1.535 355 M HN -0.244 nan 8.290 nan 0.000 0.507 356 V N 0.404 120.202 119.914 -0.194 0.000 2.427 356 V HA 0.485 4.607 4.120 0.004 0.000 0.286 356 V C 1.065 177.109 176.094 -0.082 0.000 1.034 356 V CA -0.249 61.992 62.300 -0.098 0.000 0.893 356 V CB 1.395 33.196 31.823 -0.037 0.000 0.982 356 V HN 0.341 nan 8.190 nan 0.000 0.452 357 A N 3.593 126.382 122.820 -0.053 0.000 1.973 357 A HA 0.305 4.628 4.320 0.004 0.000 0.210 357 A C 0.559 178.138 177.584 -0.008 0.000 1.200 357 A CA 0.845 52.862 52.037 -0.033 0.000 0.707 357 A CB 0.092 19.078 19.000 -0.022 0.000 0.862 357 A HN 0.804 nan 8.150 nan 0.000 0.461 358 D N -2.679 117.725 120.400 0.007 0.000 2.706 358 D HA 0.463 5.105 4.640 0.004 0.000 0.225 358 D C -1.766 174.552 176.300 0.030 0.000 1.241 358 D CA -0.188 53.823 54.000 0.019 0.000 0.784 358 D CB 1.925 42.740 40.800 0.024 0.000 1.521 358 D HN -0.015 nan 8.370 nan 0.000 0.461 359 V N 2.955 122.888 119.914 0.031 0.000 2.531 359 V HA 0.717 4.839 4.120 0.004 0.000 0.301 359 V C -0.584 175.532 176.094 0.036 0.000 1.034 359 V CA -0.698 61.625 62.300 0.038 0.000 0.865 359 V CB 1.701 33.544 31.823 0.035 0.000 0.995 359 V HN 0.646 nan 8.190 nan 0.000 0.424 360 R N 3.240 123.765 120.500 0.040 0.000 2.651 360 R HA 0.926 5.269 4.340 0.004 0.000 0.278 360 R C -2.127 174.195 176.300 0.037 0.000 1.010 360 R CA -0.797 55.324 56.100 0.036 0.000 0.896 360 R CB 2.282 32.603 30.300 0.035 0.000 1.211 360 R HN 0.334 nan 8.270 nan 0.000 0.456 361 V N 2.951 122.883 119.914 0.029 0.000 2.709 361 V HA 0.584 4.707 4.120 0.004 0.000 0.308 361 V C -1.342 174.765 176.094 0.021 0.000 1.062 361 V CA -0.871 61.447 62.300 0.031 0.000 0.901 361 V CB 1.973 33.813 31.823 0.029 0.000 1.003 361 V HN 0.704 nan 8.190 nan 0.000 0.425 362 L N 4.138 125.380 121.223 0.031 0.000 2.562 362 L HA 0.847 5.190 4.340 0.004 0.000 0.266 362 L C 0.330 177.236 176.870 0.059 0.000 0.949 362 L CA 1.275 56.129 54.840 0.023 0.000 0.879 362 L CB 1.357 43.407 42.059 -0.015 0.000 1.278 362 L HN 1.088 nan 8.230 nan 0.000 0.404 363 G N 3.973 112.811 108.800 0.063 0.000 2.611 363 G HA2 -0.165 3.797 3.960 0.004 0.000 0.301 363 G HA3 -0.165 3.797 3.960 0.004 0.000 0.301 363 G C 0.499 175.439 174.900 0.066 0.000 1.233 363 G CA 0.453 45.598 45.100 0.075 0.000 0.993 363 G HN 1.898 nan 8.290 nan 0.000 0.553 364 A N 0.023 122.895 122.820 0.087 0.000 3.163 364 A HA 0.674 4.997 4.320 0.004 0.000 0.283 364 A C 0.312 177.966 177.584 0.116 0.000 1.412 364 A CA 0.110 52.209 52.037 0.103 0.000 1.053 364 A CB -0.548 18.542 19.000 0.149 0.000 1.082 364 A HN 0.760 nan 8.150 nan 0.000 0.639 365 I N 0.145 120.772 120.570 0.095 0.000 2.478 365 I HA 0.516 4.689 4.170 0.004 0.000 0.287 365 I C 0.294 176.448 176.117 0.063 0.000 1.042 365 I CA -0.579 60.768 61.300 0.077 0.000 1.067 365 I CB 2.317 40.384 38.000 0.113 0.000 1.233 365 I HN 0.264 nan 8.210 nan 0.000 0.431 366 G N 5.633 114.468 108.800 0.058 0.000 2.626 366 G HA2 0.671 4.634 3.960 0.004 0.000 0.304 366 G HA3 0.671 4.634 3.960 0.004 0.000 0.304 366 G C -1.180 173.770 174.900 0.084 0.000 1.385 366 G CA -0.423 44.711 45.100 0.056 0.000 0.957 366 G HN 0.312 nan 8.290 nan 0.000 0.504 367 V N 2.238 122.202 119.914 0.083 0.000 2.656 367 V HA 0.551 4.674 4.120 0.004 0.000 0.307 367 V C -0.435 175.715 176.094 0.092 0.000 1.051 367 V CA -0.786 61.580 62.300 0.110 0.000 0.893 367 V CB 2.037 33.910 31.823 0.083 0.000 0.999 367 V HN 0.541 nan 8.190 nan 0.000 0.426 368 V N 3.724 123.706 119.914 0.114 0.000 2.376 368 V HA 0.391 4.513 4.120 0.004 0.000 0.287 368 V C -0.055 176.108 176.094 0.115 0.000 1.015 368 V CA -0.520 61.841 62.300 0.101 0.000 0.834 368 V CB 1.511 33.400 31.823 0.110 0.000 1.001 368 V HN 0.973 nan 8.190 nan 0.000 0.428 369 E N 3.599 123.850 120.200 0.084 0.000 2.227 369 E HA 0.505 4.857 4.350 0.004 0.000 0.282 369 E C 0.094 176.730 176.600 0.060 0.000 1.015 369 E CA -0.397 56.051 56.400 0.079 0.000 0.823 369 E CB 1.247 30.979 29.700 0.053 0.000 1.081 369 E HN 0.810 nan 8.360 nan 0.000 0.396 370 T N 0.517 115.119 114.554 0.081 0.000 2.936 370 T HA 0.206 4.559 4.350 0.004 0.000 0.282 370 T C 1.231 175.911 174.700 -0.033 0.000 1.003 370 T CA -0.096 62.014 62.100 0.017 0.000 1.005 370 T CB 1.441 70.394 68.868 0.142 0.000 1.097 370 T HN 0.518 nan 8.240 nan 0.000 0.532 371 T N -2.267 112.179 114.554 -0.180 0.000 3.043 371 T HA 0.105 4.457 4.350 0.004 0.000 0.263 371 T C 0.336 175.106 174.700 0.118 0.000 1.094 371 T CA 0.526 62.543 62.100 -0.137 0.000 1.127 371 T CB -0.375 68.290 68.868 -0.338 0.000 0.905 371 T HN 0.730 nan 8.240 nan 0.000 0.490 372 H N 0.902 119.938 119.070 -0.058 0.000 2.797 372 H HA 0.581 5.139 4.556 0.004 0.000 0.372 372 H C -2.967 172.465 175.328 0.174 0.000 1.168 372 H CA -3.238 52.830 56.048 0.032 0.000 1.163 372 H CB 0.931 30.704 29.762 0.018 0.000 1.778 372 H HN -0.002 nan 8.280 nan 0.000 0.551 373 P HA 0.016 nan 4.420 nan 0.000 0.271 373 P C -0.047 177.390 177.300 0.227 0.000 1.216 373 P CA -0.389 62.809 63.100 0.164 0.000 0.776 373 P CB 0.512 32.240 31.700 0.047 0.000 0.881 374 V N 0.072 120.044 119.914 0.097 0.000 2.881 374 V HA 0.309 4.432 4.120 0.004 0.000 0.303 374 V C 0.483 176.530 176.094 -0.078 0.000 1.070 374 V CA -0.582 61.648 62.300 -0.117 0.000 1.074 374 V CB 0.571 32.286 31.823 -0.179 0.000 1.012 374 V HN 0.434 nan 8.190 nan 0.000 0.482 375 N N 4.425 123.046 118.700 -0.131 0.000 2.482 375 N HA 0.181 4.924 4.740 0.004 0.000 0.242 375 N C 0.819 176.299 175.510 -0.051 0.000 1.100 375 N CA -0.362 52.660 53.050 -0.046 0.000 0.946 375 N CB 0.851 39.331 38.487 -0.012 0.000 1.227 375 N HN 0.780 nan 8.380 nan 0.000 0.508 376 M N 2.050 121.646 119.600 -0.007 0.000 2.088 376 M HA -0.206 4.276 4.480 0.004 0.000 0.256 376 M C 1.837 178.148 176.300 0.018 0.000 1.071 376 M CA 1.676 56.988 55.300 0.021 0.000 1.097 376 M CB -1.552 31.098 32.600 0.083 0.000 1.315 376 M HN 0.631 nan 8.290 nan 0.000 0.406 377 A N -0.203 122.639 122.820 0.036 0.000 1.877 377 A HA 0.011 4.333 4.320 0.004 0.000 0.216 377 A C 2.421 180.022 177.584 0.029 0.000 1.186 377 A CA 2.318 54.386 52.037 0.052 0.000 0.620 377 A CB -0.976 18.054 19.000 0.050 0.000 0.822 377 A HN 0.514 nan 8.150 nan 0.000 0.443 378 A N -0.718 122.108 122.820 0.012 0.000 1.873 378 A HA 0.009 4.331 4.320 0.004 0.000 0.215 378 A C 2.120 179.579 177.584 -0.207 0.000 1.186 378 A CA 1.715 53.763 52.037 0.018 0.000 0.616 378 A CB -0.611 18.478 19.000 0.149 0.000 0.823 378 A HN 0.623 nan 8.150 nan 0.000 0.442 379 L N -0.581 120.445 121.223 -0.329 0.000 2.093 379 L HA -0.119 4.223 4.340 0.004 0.000 0.208 379 L C 2.408 178.954 176.870 -0.540 0.000 1.085 379 L CA 2.501 56.923 54.840 -0.697 0.000 0.755 379 L CB -0.806 40.919 42.059 -0.556 0.000 0.904 379 L HN 0.474 nan 8.230 nan 0.000 0.435 380 Q N 0.090 119.757 119.800 -0.222 0.000 2.084 380 Q HA -0.253 4.090 4.340 0.004 0.000 0.202 380 Q C 2.342 178.274 176.000 -0.113 0.000 0.978 380 Q CA 2.140 57.874 55.803 -0.114 0.000 0.844 380 Q CB -0.264 28.484 28.738 0.018 0.000 0.898 380 Q HN 0.544 nan 8.270 nan 0.000 0.426 381 K N -0.985 119.395 120.400 -0.033 0.000 2.057 381 K HA -0.178 4.144 4.320 0.004 0.000 0.207 381 K C 1.949 178.491 176.600 -0.097 0.000 1.049 381 K CA 1.336 57.638 56.287 0.025 0.000 0.931 381 K CB -0.427 32.127 32.500 0.092 0.000 0.714 381 K HN 0.286 nan 8.250 nan 0.000 0.440 382 F N 0.900 120.600 119.950 -0.418 0.000 2.069 382 F HA -0.181 4.349 4.527 0.004 0.000 0.298 382 F C 1.595 177.186 175.800 -0.349 0.000 1.113 382 F CA 1.616 59.297 58.000 -0.531 0.000 1.214 382 F CB -0.541 37.723 39.000 -1.227 0.000 0.978 382 F HN 0.001 nan 8.300 nan 0.000 0.474 383 F N -0.312 119.394 119.950 -0.407 0.000 2.102 383 F HA -0.245 4.284 4.527 0.004 0.000 0.298 383 F C 2.401 177.963 175.800 -0.397 0.000 1.105 383 F CA 1.161 58.885 58.000 -0.461 0.000 1.239 383 F CB -0.792 37.991 39.000 -0.362 0.000 0.991 383 F HN -0.203 nan 8.300 nan 0.000 0.474 384 V N 0.083 119.910 119.914 -0.144 0.000 2.392 384 V HA -0.305 3.817 4.120 0.004 0.000 0.249 384 V C 1.958 177.964 176.094 -0.147 0.000 1.059 384 V CA 2.006 64.208 62.300 -0.163 0.000 1.051 384 V CB -0.593 31.039 31.823 -0.318 0.000 0.658 384 V HN 0.344 nan 8.190 nan 0.000 0.455 385 E N -0.569 119.522 120.200 -0.181 0.000 2.204 385 E HA -0.190 4.163 4.350 0.004 0.000 0.194 385 E C 2.108 178.582 176.600 -0.209 0.000 0.989 385 E CA 0.715 57.018 56.400 -0.161 0.000 0.824 385 E CB -0.041 29.575 29.700 -0.140 0.000 0.756 385 E HN 0.535 nan 8.360 nan 0.000 0.477 386 Q N -0.737 118.868 119.800 -0.325 0.000 2.403 386 Q HA 0.053 4.396 4.340 0.004 0.000 0.203 386 Q C 0.949 176.856 176.000 -0.155 0.000 0.932 386 Q CA 0.729 56.364 55.803 -0.281 0.000 0.945 386 Q CB 1.063 29.550 28.738 -0.419 0.000 1.045 386 Q HN 0.389 nan 8.270 nan 0.000 0.511 387 G N 0.891 109.615 108.800 -0.127 0.000 2.160 387 G HA2 -0.240 3.723 3.960 0.004 0.000 0.244 387 G HA3 -0.240 3.723 3.960 0.004 0.000 0.244 387 G C 0.147 175.003 174.900 -0.073 0.000 1.022 387 G CA 0.425 45.475 45.100 -0.084 0.000 0.741 387 G HN 0.343 nan 8.290 nan 0.000 0.508 388 V N -4.106 115.756 119.914 -0.085 0.000 2.823 388 V HA 0.852 4.975 4.120 0.004 0.000 0.312 388 V C -0.007 176.051 176.094 -0.060 0.000 1.072 388 V CA -1.651 60.593 62.300 -0.094 0.000 0.937 388 V CB 2.181 33.901 31.823 -0.172 0.000 1.013 388 V HN 0.634 nan 8.190 nan 0.000 0.430 389 W N 5.663 126.807 121.300 -0.259 0.000 2.282 389 W HA 0.719 5.382 4.660 0.004 0.000 0.322 389 W C -1.817 174.485 176.519 -0.361 0.000 1.011 389 W CA -0.770 56.404 57.345 -0.286 0.000 1.392 389 W CB 1.247 30.555 29.460 -0.254 0.000 1.215 389 W HN 0.615 nan 8.180 nan 0.000 0.394 390 I N 5.990 125.935 120.570 -1.040 0.000 2.447 390 I HA 0.239 4.411 4.170 0.004 0.000 0.287 390 I C -0.197 175.265 176.117 -1.092 0.000 1.023 390 I CA -0.889 59.751 61.300 -1.100 0.000 1.083 390 I CB 2.272 39.388 38.000 -1.473 0.000 1.245 390 I HN 0.196 nan 8.210 nan 0.000 0.434 391 R N 8.557 128.512 120.500 -0.907 0.000 2.332 391 R HA 0.460 4.802 4.340 0.004 0.000 0.306 391 R C -2.568 173.559 176.300 -0.288 0.000 1.117 391 R CA -1.704 54.042 56.100 -0.590 0.000 1.108 391 R CB 0.641 30.684 30.300 -0.428 0.000 1.126 391 R HN 0.243 nan 8.270 nan 0.000 0.548 392 P HA 0.261 nan 4.420 nan 0.000 0.276 392 P C -1.227 176.250 177.300 0.296 0.000 1.261 392 P CA -0.307 62.841 63.100 0.079 0.000 0.800 392 P CB 0.729 32.500 31.700 0.118 0.000 1.066 393 F N -0.535 119.509 119.950 0.158 0.000 2.651 393 F HA 0.441 4.971 4.527 0.004 0.000 0.329 393 F C 0.613 176.478 175.800 0.109 0.000 1.186 393 F CA 0.684 58.767 58.000 0.139 0.000 1.046 393 F CB 1.219 40.308 39.000 0.148 0.000 1.296 393 F HN 0.762 nan 8.300 nan 0.000 0.497 394 G N 5.815 114.299 108.800 -0.527 0.000 2.596 394 G HA2 -0.352 3.610 3.960 0.004 0.000 0.304 394 G HA3 -0.352 3.610 3.960 0.004 0.000 0.304 394 G C 0.507 175.353 174.900 -0.090 0.000 1.189 394 G CA 0.596 45.427 45.100 -0.450 0.000 0.986 394 G HN 0.705 nan 8.290 nan 0.000 0.548 395 K N 0.398 120.783 120.400 -0.024 0.000 2.493 395 K HA 0.468 4.790 4.320 0.004 0.000 0.207 395 K C -0.073 176.602 176.600 0.125 0.000 1.033 395 K CA -0.087 56.250 56.287 0.083 0.000 1.161 395 K CB 0.126 32.664 32.500 0.063 0.000 0.873 395 K HN 0.307 nan 8.250 nan 0.000 0.491 396 L N 1.618 122.933 121.223 0.154 0.000 2.349 396 L HA 0.502 4.845 4.340 0.004 0.000 0.278 396 L C -0.490 176.562 176.870 0.303 0.000 0.996 396 L CA -0.704 54.270 54.840 0.224 0.000 0.825 396 L CB 1.695 43.883 42.059 0.215 0.000 1.243 396 L HN -0.007 nan 8.230 nan 0.000 0.412 397 I N 4.430 125.154 120.570 0.256 0.000 2.359 397 I HA 0.323 4.495 4.170 0.004 0.000 0.284 397 I C -0.819 175.399 176.117 0.169 0.000 1.018 397 I CA -0.619 60.791 61.300 0.182 0.000 1.173 397 I CB 0.630 38.747 38.000 0.194 0.000 1.326 397 I HN 0.495 nan 8.210 nan 0.000 0.462 398 Y N 5.333 125.616 120.300 -0.029 0.000 2.570 398 Y HA 0.877 5.429 4.550 0.004 0.000 0.345 398 Y C -1.500 174.322 175.900 -0.130 0.000 1.014 398 Y CA -1.393 56.669 58.100 -0.063 0.000 1.063 398 Y CB 1.364 39.791 38.460 -0.054 0.000 1.272 398 Y HN 0.221 nan 8.280 nan 0.000 0.477 399 L N 4.160 125.362 121.223 -0.036 0.000 2.386 399 L HA 0.606 4.948 4.340 0.004 0.000 0.271 399 L C -0.578 176.264 176.870 -0.045 0.000 0.993 399 L CA -1.200 53.567 54.840 -0.123 0.000 0.819 399 L CB 2.149 44.153 42.059 -0.091 0.000 1.294 399 L HN 0.922 nan 8.230 nan 0.000 0.414 400 M N 1.547 121.094 119.600 -0.089 0.000 2.769 400 M HA 0.379 4.861 4.480 0.004 0.000 0.309 400 M C -2.963 173.328 176.300 -0.016 0.000 1.427 400 M CA -1.371 53.893 55.300 -0.060 0.000 0.657 400 M CB 1.022 33.485 32.600 -0.228 0.000 1.947 400 M HN 0.087 nan 8.290 nan 0.000 0.396 401 P HA 0.453 nan 4.420 nan 0.000 0.276 401 P C -2.703 174.647 177.300 0.084 0.000 1.252 401 P CA -1.039 62.086 63.100 0.041 0.000 0.802 401 P CB -0.183 31.544 31.700 0.045 0.000 1.035 402 P HA -0.001 nan 4.420 nan 0.000 0.267 402 P C 0.709 178.108 177.300 0.165 0.000 1.200 402 P CA 0.341 63.436 63.100 -0.008 0.000 0.772 402 P CB -0.122 31.562 31.700 -0.027 0.000 0.855 403 Y N 1.863 122.187 120.300 0.040 0.000 2.403 403 Y HA -0.094 4.459 4.550 0.005 0.000 0.291 403 Y C 1.869 177.826 175.900 0.095 0.000 1.143 403 Y CA 0.677 58.829 58.100 0.086 0.000 1.257 403 Y CB -1.451 37.085 38.460 0.128 0.000 0.984 403 Y HN 0.326 nan 8.280 nan 0.000 0.550 404 I N -2.208 118.505 120.570 0.238 0.000 3.564 404 I HA 0.109 4.281 4.170 0.004 0.000 0.294 404 I C 0.897 177.087 176.117 0.121 0.000 1.289 404 I CA -0.002 61.403 61.300 0.174 0.000 1.325 404 I CB -0.347 37.751 38.000 0.163 0.000 1.039 404 I HN -0.073 nan 8.210 nan 0.000 0.474 405 I N 2.538 123.177 120.570 0.117 0.000 2.775 405 I HA 0.023 4.195 4.170 0.004 0.000 0.290 405 I C 0.048 176.204 176.117 0.065 0.000 1.203 405 I CA 0.064 61.413 61.300 0.082 0.000 1.433 405 I CB 0.544 38.589 38.000 0.074 0.000 1.354 405 I HN 0.173 nan 8.210 nan 0.000 0.579 406 L N 8.854 130.105 121.223 0.048 0.000 2.418 406 L HA 0.254 4.596 4.340 0.004 0.000 0.265 406 L C -1.534 175.354 176.870 0.029 0.000 1.143 406 L CA -1.416 53.445 54.840 0.036 0.000 0.809 406 L CB 0.193 42.268 42.059 0.027 0.000 1.124 406 L HN 0.506 nan 8.230 nan 0.000 0.456 407 P HA -0.215 nan 4.420 nan 0.000 0.216 407 P C 1.208 178.516 177.300 0.015 0.000 1.150 407 P CA 0.911 64.023 63.100 0.019 0.000 0.837 407 P CB 0.120 31.830 31.700 0.016 0.000 0.786 408 Q N 0.023 119.831 119.800 0.013 0.000 2.079 408 Q HA -0.209 4.133 4.340 0.004 0.000 0.200 408 Q C 2.106 178.110 176.000 0.006 0.000 0.974 408 Q CA 1.712 57.520 55.803 0.008 0.000 0.840 408 Q CB -0.348 28.394 28.738 0.007 0.000 0.898 408 Q HN 0.369 nan 8.270 nan 0.000 0.430 409 Q N -0.039 119.766 119.800 0.008 0.000 2.079 409 Q HA -0.152 4.190 4.340 0.004 0.000 0.200 409 Q C 2.154 178.153 176.000 -0.001 0.000 0.974 409 Q CA 1.169 56.974 55.803 0.003 0.000 0.840 409 Q CB -0.104 28.641 28.738 0.013 0.000 0.898 409 Q HN 0.225 nan 8.270 nan 0.000 0.430 410 L N 1.045 122.272 121.223 0.007 0.000 2.083 410 L HA -0.211 4.131 4.340 0.004 0.000 0.209 410 L C 2.258 179.127 176.870 -0.001 0.000 1.083 410 L CA 1.825 56.667 54.840 0.003 0.000 0.752 410 L CB -0.541 41.527 42.059 0.016 0.000 0.899 410 L HN 0.212 nan 8.230 nan 0.000 0.433 411 Q N -0.956 118.846 119.800 0.004 0.000 2.124 411 Q HA -0.208 4.134 4.340 0.004 0.000 0.202 411 Q C 2.342 178.344 176.000 0.004 0.000 0.977 411 Q CA 1.486 57.294 55.803 0.007 0.000 0.850 411 Q CB 0.004 28.748 28.738 0.010 0.000 0.901 411 Q HN 0.461 nan 8.270 nan 0.000 0.429 412 R N -0.255 120.242 120.500 -0.006 0.000 2.096 412 R HA -0.109 4.233 4.340 0.004 0.000 0.235 412 R C 2.331 178.616 176.300 -0.025 0.000 1.127 412 R CA 1.205 57.297 56.100 -0.013 0.000 0.968 412 R CB -0.212 30.074 30.300 -0.024 0.000 0.861 412 R HN 0.302 nan 8.270 nan 0.000 0.440 413 L N -0.015 121.182 121.223 -0.043 0.000 1.994 413 L HA -0.182 4.160 4.340 0.004 0.000 0.208 413 L C 2.750 179.592 176.870 -0.047 0.000 1.071 413 L CA 1.899 56.688 54.840 -0.084 0.000 0.745 413 L CB -1.007 40.993 42.059 -0.099 0.000 0.892 413 L HN 0.375 nan 8.230 nan 0.000 0.431 414 T N -2.335 112.211 114.554 -0.013 0.000 2.821 414 T HA -0.114 4.239 4.350 0.004 0.000 0.267 414 T C 1.972 176.702 174.700 0.051 0.000 1.046 414 T CA 0.906 63.015 62.100 0.016 0.000 1.139 414 T CB -0.456 68.424 68.868 0.019 0.000 0.871 414 T HN 0.305 nan 8.240 nan 0.000 0.454 415 A N 2.161 125.010 122.820 0.049 0.000 1.883 415 A HA 0.221 4.544 4.320 0.004 0.000 0.217 415 A C 2.855 180.518 177.584 0.133 0.000 1.186 415 A CA 2.173 54.255 52.037 0.075 0.000 0.624 415 A CB -1.483 17.550 19.000 0.054 0.000 0.822 415 A HN 0.778 nan 8.150 nan 0.000 0.444 416 A N -0.667 122.234 122.820 0.135 0.000 1.902 416 A HA 0.014 4.336 4.320 0.004 0.000 0.217 416 A C 2.249 180.097 177.584 0.440 0.000 1.181 416 A CA 1.795 53.995 52.037 0.271 0.000 0.623 416 A CB -0.969 18.139 19.000 0.180 0.000 0.818 416 A HN 0.403 nan 8.150 nan 0.000 0.443 417 V N 1.085 121.163 119.914 0.273 0.000 2.261 417 V HA -0.293 3.829 4.120 0.004 0.000 0.246 417 V C 2.353 178.592 176.094 0.241 0.000 1.047 417 V CA 2.154 64.621 62.300 0.278 0.000 1.015 417 V CB -0.978 30.917 31.823 0.120 0.000 0.642 417 V HN 0.576 nan 8.190 nan 0.000 0.446 418 N N -0.015 118.788 118.700 0.172 0.000 2.104 418 N HA -0.221 4.522 4.740 0.004 0.000 0.190 418 N C 2.069 177.669 175.510 0.151 0.000 1.024 418 N CA 1.727 54.859 53.050 0.136 0.000 0.853 418 N CB -0.296 38.250 38.487 0.099 0.000 1.008 418 N HN 0.441 nan 8.380 nan 0.000 0.424 419 R N 0.854 121.475 120.500 0.203 0.000 2.092 419 R HA 0.007 4.349 4.340 0.004 0.000 0.231 419 R C 2.094 178.466 176.300 0.121 0.000 1.119 419 R CA 1.181 57.404 56.100 0.206 0.000 0.970 419 R CB -0.111 30.400 30.300 0.351 0.000 0.864 419 R HN 0.139 nan 8.270 nan 0.000 0.440 420 A N 0.359 123.265 122.820 0.144 0.000 1.972 420 A HA -0.094 4.228 4.320 0.004 0.000 0.219 420 A C 1.879 179.560 177.584 0.163 0.000 1.169 420 A CA 1.525 53.531 52.037 -0.052 0.000 0.635 420 A CB -0.248 18.731 19.000 -0.035 0.000 0.810 420 A HN 0.324 nan 8.150 nan 0.000 0.446 421 V N -3.715 116.324 119.914 0.208 0.000 3.444 421 V HA 0.137 4.259 4.120 0.004 0.000 0.308 421 V C 1.236 177.380 176.094 0.084 0.000 1.371 421 V CA 0.379 62.825 62.300 0.244 0.000 1.141 421 V CB -0.070 31.865 31.823 0.188 0.000 1.037 421 V HN 0.347 nan 8.190 nan 0.000 0.433 422 Q N 2.372 122.206 119.800 0.056 0.000 2.378 422 Q HA 0.149 4.491 4.340 0.004 0.000 0.205 422 Q C 0.403 176.380 176.000 -0.038 0.000 0.954 422 Q CA 1.192 56.996 55.803 0.002 0.000 0.901 422 Q CB 0.175 28.919 28.738 0.010 0.000 0.981 422 Q HN 1.066 nan 8.270 nan 0.000 0.483 423 D N -2.728 117.649 120.400 -0.038 0.000 2.677 423 D HA 0.090 4.732 4.640 0.004 0.000 0.298 423 D C -0.003 176.280 176.300 -0.028 0.000 1.250 423 D CA -0.605 53.349 54.000 -0.076 0.000 0.888 423 D CB 0.256 40.995 40.800 -0.100 0.000 1.397 423 D HN -0.282 nan 8.370 nan 0.000 0.461 424 E N -0.738 119.434 120.200 -0.046 0.000 2.502 424 E HA 0.001 4.353 4.350 0.004 0.000 0.194 424 E C 0.836 177.477 176.600 0.067 0.000 1.062 424 E CA 0.256 56.697 56.400 0.068 0.000 0.867 424 E CB -0.079 29.629 29.700 0.014 0.000 0.888 424 E HN 0.478 nan 8.360 nan 0.000 0.510 425 T N 0.572 115.016 114.554 -0.183 0.000 2.653 425 T HA -0.192 4.160 4.350 0.004 0.000 0.268 425 T C 1.070 175.477 174.700 -0.489 0.000 1.035 425 T CA 1.347 63.158 62.100 -0.481 0.000 1.154 425 T CB -0.236 68.050 68.868 -0.970 0.000 0.862 425 T HN 0.243 nan 8.240 nan 0.000 0.441 426 F N -0.060 119.800 119.950 -0.150 0.000 2.730 426 F HA 0.416 4.946 4.527 0.004 0.000 0.295 426 F C -0.073 175.386 175.800 -0.568 0.000 1.143 426 F CA -0.943 56.827 58.000 -0.384 0.000 1.367 426 F CB -0.049 38.594 39.000 -0.596 0.000 0.970 426 F HN 0.028 nan 8.300 nan 0.000 0.514 427 F N -1.189 118.781 119.950 0.033 0.000 2.538 427 F HA 0.614 5.143 4.527 0.004 0.000 0.325 427 F C 0.573 176.401 175.800 0.045 0.000 1.066 427 F CA -1.006 57.025 58.000 0.051 0.000 0.946 427 F CB 1.218 40.249 39.000 0.051 0.000 1.199 427 F HN -0.073 nan 8.300 nan 0.000 0.473 428 C N 0.000 119.448 119.300 0.246 0.000 2.653 428 C HA 0.000 4.462 4.460 0.004 0.000 0.325 428 C CA 0.000 59.090 59.018 0.120 0.000 1.963 428 C CB 0.000 27.788 27.740 0.080 0.000 2.134 428 C HN 0.000 nan 8.230 nan 0.000 0.568