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 1nxm_1_A DATA FIRST_RESID 4 DATA SEQUENCE NFFGKTLAAR PVEAIPGMLE FDIPVHGDNR GWFKENFQKE KMLPLGFPES DATA SEQUENCE FFAEGKLQNN VSFSRKNVLR GLHAEPWDKY ISVADGGKVL GTWVDLREGE DATA SEQUENCE TFGNTYQTVI DASKSIFVPR GVANGFQVLS DFVAYSYLVN DYWALELKPK DATA SEQUENCE YAFVNYADPS LDIKWENLEE AEVSEADENH PFLKDVKPLR KEDL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.536 175.510 0.043 0.000 1.280 4 N CA 0.000 53.078 53.050 0.046 0.000 0.885 4 N CB 0.000 38.505 38.487 0.030 0.000 1.341 5 F N -0.261 119.569 119.950 -0.200 0.000 2.244 5 F HA 0.538 5.083 4.527 0.029 0.000 0.272 5 F C -0.636 174.829 175.800 -0.558 0.000 0.882 5 F CA 0.011 57.737 58.000 -0.457 0.000 1.101 5 F CB 0.375 38.971 39.000 -0.674 0.000 1.097 5 F HN -0.092 nan 8.300 nan 0.000 0.762 6 F N 1.094 121.049 119.950 0.008 0.000 2.379 6 F HA 0.492 5.001 4.527 -0.029 0.000 0.332 6 F C 1.378 177.099 175.800 -0.132 0.000 1.096 6 F CA 0.248 58.176 58.000 -0.120 0.000 1.105 6 F CB 1.135 40.149 39.000 0.023 0.000 1.189 6 F HN 0.281 nan 8.300 nan 0.000 0.515 7 G N 1.339 110.132 108.800 -0.012 0.000 2.148 7 G HA2 -0.286 3.638 3.960 -0.059 0.000 0.254 7 G HA3 -0.286 3.638 3.960 -0.059 0.000 0.254 7 G C 0.096 174.984 174.900 -0.020 0.000 0.981 7 G CA -0.411 44.703 45.100 0.025 0.000 0.670 7 G HN 0.567 nan 8.290 nan 0.000 0.528 8 K N 0.714 121.050 120.400 -0.107 0.000 2.319 8 K HA 0.388 4.672 4.320 -0.059 0.000 0.265 8 K C 0.627 177.200 176.600 -0.045 0.000 1.000 8 K CA 0.339 56.579 56.287 -0.078 0.000 0.943 8 K CB 0.393 32.821 32.500 -0.121 0.000 0.950 8 K HN 0.120 nan 8.250 nan 0.000 0.485 9 T N 2.508 117.053 114.554 -0.014 0.000 2.884 9 T HA 0.081 4.396 4.350 -0.059 0.000 0.298 9 T C -0.071 174.630 174.700 0.003 0.000 0.998 9 T CA -0.605 61.498 62.100 0.005 0.000 1.124 9 T CB 0.404 69.278 68.868 0.011 0.000 0.931 9 T HN 0.275 nan 8.240 nan 0.000 0.531 10 L N 3.824 125.056 121.223 0.015 0.000 2.584 10 L HA 0.435 4.740 4.340 -0.059 0.000 0.272 10 L C 0.039 176.944 176.870 0.058 0.000 1.195 10 L CA 0.621 55.483 54.840 0.038 0.000 0.920 10 L CB -0.918 41.158 42.059 0.028 0.000 1.173 10 L HN 0.840 nan 8.230 nan 0.000 0.489 11 A N 4.189 127.067 122.820 0.095 0.000 2.612 11 A HA 0.933 5.218 4.320 -0.059 0.000 0.293 11 A C -1.490 176.114 177.584 0.033 0.000 1.075 11 A CA -0.200 51.869 52.037 0.054 0.000 0.680 11 A CB 1.129 20.132 19.000 0.005 0.000 1.279 11 A HN 1.257 nan 8.150 nan 0.000 0.411 12 A N 0.693 123.447 122.820 -0.109 0.000 2.414 12 A HA 0.873 5.158 4.320 -0.059 0.000 0.306 12 A C -0.548 176.863 177.584 -0.288 0.000 1.054 12 A CA -0.596 51.198 52.037 -0.405 0.000 0.724 12 A CB 1.277 19.921 19.000 -0.593 0.000 1.267 12 A HN 0.770 nan 8.150 nan 0.000 0.418 13 R N 1.903 122.208 120.500 -0.325 0.000 2.513 13 R HA 0.505 4.810 4.340 -0.059 0.000 0.301 13 R C -2.956 173.182 176.300 -0.270 0.000 0.968 13 R CA -1.754 54.208 56.100 -0.230 0.000 0.872 13 R CB 2.255 32.455 30.300 -0.168 0.000 1.177 13 R HN 0.442 nan 8.270 nan 0.000 0.444 14 P HA 0.018 nan 4.420 nan 0.000 0.269 14 P C -0.595 176.546 177.300 -0.266 0.000 1.215 14 P CA -0.339 62.628 63.100 -0.221 0.000 0.780 14 P CB 0.654 32.258 31.700 -0.159 0.000 0.898 15 V N 2.950 122.670 119.914 -0.324 0.000 2.334 15 V HA 0.064 4.148 4.120 -0.059 0.000 0.267 15 V C 1.751 177.683 176.094 -0.270 0.000 1.040 15 V CA 0.117 62.151 62.300 -0.444 0.000 0.866 15 V CB 0.250 31.662 31.823 -0.685 0.000 1.019 15 V HN 0.655 nan 8.190 nan 0.000 0.468 16 E N 5.125 125.205 120.200 -0.200 0.000 2.070 16 E HA -0.259 4.056 4.350 -0.059 0.000 0.197 16 E C 2.089 178.632 176.600 -0.095 0.000 1.004 16 E CA 2.063 58.391 56.400 -0.120 0.000 0.805 16 E CB 0.037 29.687 29.700 -0.084 0.000 0.744 16 E HN 0.848 nan 8.360 nan 0.000 0.451 17 A N 0.201 122.965 122.820 -0.093 0.000 2.121 17 A HA 0.023 4.308 4.320 -0.059 0.000 0.218 17 A C 1.063 178.619 177.584 -0.047 0.000 1.154 17 A CA 0.719 52.728 52.037 -0.046 0.000 0.679 17 A CB -0.091 18.905 19.000 -0.006 0.000 0.795 17 A HN 0.293 nan 8.150 nan 0.000 0.458 18 I N 0.348 120.867 120.570 -0.085 0.000 2.563 18 I HA 0.229 4.364 4.170 -0.059 0.000 0.276 18 I C -2.872 173.194 176.117 -0.084 0.000 1.074 18 I CA -2.212 59.045 61.300 -0.071 0.000 1.124 18 I CB 1.891 39.848 38.000 -0.071 0.000 1.225 18 I HN -0.101 nan 8.210 nan 0.000 0.482 19 P HA 0.022 nan 4.420 nan 0.000 0.262 19 P C 1.060 178.341 177.300 -0.032 0.000 1.182 19 P CA 1.091 64.165 63.100 -0.044 0.000 0.761 19 P CB 0.679 32.366 31.700 -0.023 0.000 0.795 20 G N 2.353 111.137 108.800 -0.026 0.000 2.268 20 G HA2 -0.313 3.612 3.960 -0.059 0.000 0.240 20 G HA3 -0.313 3.612 3.960 -0.059 0.000 0.240 20 G C 0.270 175.214 174.900 0.074 0.000 1.010 20 G CA 0.157 45.275 45.100 0.029 0.000 0.618 20 G HN 0.609 nan 8.290 nan 0.000 0.516 21 M N 1.245 120.822 119.600 -0.037 0.000 2.238 21 M HA 0.651 5.096 4.480 -0.059 0.000 0.347 21 M C -0.374 175.858 176.300 -0.113 0.000 1.173 21 M CA 0.174 55.420 55.300 -0.090 0.000 1.147 21 M CB 0.406 32.844 32.600 -0.269 0.000 1.547 21 M HN 0.202 nan 8.290 nan 0.000 0.455 22 L N 3.749 124.935 121.223 -0.062 0.000 2.408 22 L HA 0.503 4.808 4.340 -0.059 0.000 0.268 22 L C -0.835 175.901 176.870 -0.222 0.000 0.986 22 L CA -0.619 54.097 54.840 -0.207 0.000 0.820 22 L CB 2.142 44.048 42.059 -0.255 0.000 1.303 22 L HN 0.680 nan 8.230 nan 0.000 0.411 23 E N 2.212 122.214 120.200 -0.329 0.000 2.151 23 E HA 0.520 4.834 4.350 -0.059 0.000 0.275 23 E C -1.661 174.766 176.600 -0.289 0.000 0.936 23 E CA -0.582 55.710 56.400 -0.180 0.000 0.777 23 E CB 1.114 30.750 29.700 -0.106 0.000 1.108 23 E HN 0.319 nan 8.360 nan 0.000 0.401 24 F N 2.492 122.474 119.950 0.055 0.000 2.469 24 F HA 0.282 4.724 4.527 -0.142 0.000 0.332 24 F C 0.115 175.922 175.800 0.011 0.000 1.103 24 F CA -0.907 57.130 58.000 0.061 0.000 0.979 24 F CB 1.356 40.445 39.000 0.149 0.000 1.137 24 F HN 0.320 nan 8.300 nan 0.000 0.463 25 D N 3.813 124.299 120.400 0.143 0.000 2.277 25 D HA 0.299 4.903 4.640 -0.059 0.000 0.249 25 D C -0.175 176.150 176.300 0.042 0.000 1.134 25 D CA 0.099 54.125 54.000 0.044 0.000 0.863 25 D CB 1.287 42.084 40.800 -0.005 0.000 1.143 25 D HN 0.116 nan 8.370 nan 0.000 0.458 26 I N 3.689 124.226 120.570 -0.055 0.000 2.378 26 I HA 0.242 4.377 4.170 -0.059 0.000 0.291 26 I C -2.310 173.674 176.117 -0.221 0.000 0.992 26 I CA -2.749 58.493 61.300 -0.097 0.000 1.154 26 I CB 1.362 39.301 38.000 -0.101 0.000 1.315 26 I HN -0.085 nan 8.210 nan 0.000 0.448 27 P HA 0.153 nan 4.420 nan 0.000 0.271 27 P C -0.615 176.353 177.300 -0.553 0.000 1.233 27 P CA 0.013 62.902 63.100 -0.352 0.000 0.764 27 P CB 0.600 32.186 31.700 -0.190 0.000 0.825 28 V N 5.332 124.828 119.914 -0.697 0.000 2.487 28 V HA 0.299 4.383 4.120 -0.059 0.000 0.298 28 V C -0.148 175.638 176.094 -0.513 0.000 1.028 28 V CA -0.548 61.361 62.300 -0.652 0.000 0.860 28 V CB 1.270 32.537 31.823 -0.926 0.000 0.991 28 V HN 0.552 nan 8.190 nan 0.000 0.427 29 H N 3.301 122.230 119.070 -0.235 0.000 2.539 29 H HA 0.812 5.349 4.556 -0.032 0.000 0.332 29 H C 0.492 175.681 175.328 -0.232 0.000 1.031 29 H CA 0.487 56.335 56.048 -0.333 0.000 1.206 29 H CB 1.911 31.204 29.762 -0.782 0.000 1.446 29 H HN 0.994 nan 8.280 nan 0.000 0.496 30 G N 3.251 112.048 108.800 -0.005 0.000 2.292 30 G HA2 0.081 4.006 3.960 -0.059 0.000 0.194 30 G HA3 0.081 4.006 3.960 -0.059 0.000 0.194 30 G C -1.471 173.084 174.900 -0.575 0.000 1.329 30 G CA -0.025 45.040 45.100 -0.059 0.000 1.100 30 G HN 0.700 nan 8.290 nan 0.000 0.470 31 D N -2.107 118.049 120.400 -0.406 0.000 2.946 31 D HA 0.307 4.912 4.640 -0.059 0.000 0.337 31 D C 1.278 177.634 176.300 0.093 0.000 1.332 31 D CA 0.277 53.902 54.000 -0.625 0.000 0.935 31 D CB -0.385 40.208 40.800 -0.346 0.000 1.440 31 D HN 0.635 nan 8.370 nan 0.000 0.540 32 N N 0.311 119.095 118.700 0.140 0.000 2.272 32 N HA -0.225 4.479 4.740 -0.059 0.000 0.185 32 N C 1.076 176.692 175.510 0.177 0.000 1.014 32 N CA 0.963 54.152 53.050 0.231 0.000 0.870 32 N CB -0.204 38.361 38.487 0.130 0.000 0.975 32 N HN 0.371 nan 8.380 nan 0.000 0.433 33 R N 0.009 120.574 120.500 0.109 0.000 2.236 33 R HA 0.194 4.499 4.340 -0.059 0.000 0.208 33 R C 0.689 177.016 176.300 0.046 0.000 1.036 33 R CA 0.679 56.817 56.100 0.064 0.000 1.001 33 R CB 0.154 30.478 30.300 0.039 0.000 0.896 33 R HN 0.376 nan 8.270 nan 0.000 0.464 34 G N -0.030 108.823 108.800 0.088 0.000 2.376 34 G HA2 0.256 4.181 3.960 -0.059 0.000 0.302 34 G HA3 0.256 4.181 3.960 -0.059 0.000 0.302 34 G C -1.849 173.156 174.900 0.176 0.000 1.586 34 G CA -0.915 44.173 45.100 -0.020 0.000 0.907 34 G HN 0.188 nan 8.290 nan 0.000 0.655 35 W N -0.233 121.200 121.300 0.221 0.000 2.923 35 W HA 0.776 5.437 4.660 0.001 0.000 0.373 35 W C -1.819 174.863 176.519 0.271 0.000 1.205 35 W CA -1.631 55.836 57.345 0.204 0.000 1.180 35 W CB 1.110 30.761 29.460 0.318 0.000 1.477 35 W HN 1.037 nan 8.180 nan 0.000 0.581 36 F N 0.883 121.230 119.950 0.662 0.000 2.631 36 F HA 0.804 5.301 4.527 -0.050 0.000 0.308 36 F C -1.030 175.023 175.800 0.421 0.000 1.097 36 F CA -1.452 56.840 58.000 0.486 0.000 0.952 36 F CB 1.951 41.115 39.000 0.273 0.000 1.307 36 F HN 0.425 nan 8.300 nan 0.000 0.450 37 K N 0.079 120.797 120.400 0.529 0.000 2.532 37 K HA 0.501 4.786 4.320 -0.059 0.000 0.265 37 K C -1.762 175.002 176.600 0.272 0.000 0.948 37 K CA -0.957 55.495 56.287 0.275 0.000 0.842 37 K CB 2.572 35.123 32.500 0.085 0.000 1.392 37 K HN 0.738 nan 8.250 nan 0.000 0.436 38 E N 1.789 122.099 120.200 0.184 0.000 1.936 38 E HA 0.024 4.339 4.350 -0.059 0.000 0.267 38 E C -0.187 176.459 176.600 0.078 0.000 1.076 38 E CA -0.282 56.189 56.400 0.118 0.000 0.870 38 E CB 0.809 30.551 29.700 0.070 0.000 1.093 38 E HN 0.611 nan 8.360 nan 0.000 0.411 39 N N 2.571 121.349 118.700 0.129 0.000 2.244 39 N HA -0.115 4.589 4.740 -0.059 0.000 0.183 39 N C -0.540 175.108 175.510 0.230 0.000 1.016 39 N CA 0.982 54.133 53.050 0.169 0.000 0.866 39 N CB 0.228 38.840 38.487 0.210 0.000 0.980 39 N HN 0.357 nan 8.380 nan 0.000 0.430 40 F N -0.008 119.922 119.950 -0.032 0.000 2.574 40 F HA 0.481 4.964 4.527 -0.073 0.000 0.313 40 F C -1.512 174.165 175.800 -0.205 0.000 1.130 40 F CA -0.806 57.056 58.000 -0.229 0.000 0.936 40 F CB 1.605 40.427 39.000 -0.297 0.000 1.219 40 F HN -0.176 nan 8.300 nan 0.000 0.445 41 Q N 6.543 125.676 119.800 -1.112 0.000 2.444 41 Q HA 0.156 4.461 4.340 -0.059 0.000 0.251 41 Q C 0.151 175.566 176.000 -0.976 0.000 0.939 41 Q CA -0.249 55.113 55.803 -0.734 0.000 0.740 41 Q CB 2.106 30.622 28.738 -0.369 0.000 1.308 41 Q HN 1.041 nan 8.270 nan 0.000 0.461 42 K N 2.580 122.466 120.400 -0.856 0.000 2.063 42 K HA -0.196 4.089 4.320 -0.059 0.000 0.208 42 K C 1.312 177.649 176.600 -0.438 0.000 1.048 42 K CA 1.910 57.788 56.287 -0.681 0.000 0.928 42 K CB 0.295 32.585 32.500 -0.349 0.000 0.713 42 K HN 0.588 nan 8.250 nan 0.000 0.442 43 E N 0.466 120.474 120.200 -0.321 0.000 2.077 43 E HA -0.183 4.132 4.350 -0.059 0.000 0.193 43 E C 1.581 178.070 176.600 -0.185 0.000 0.989 43 E CA 1.355 57.629 56.400 -0.211 0.000 0.800 43 E CB 0.204 29.809 29.700 -0.158 0.000 0.746 43 E HN 0.247 nan 8.360 nan 0.000 0.452 44 K N -0.643 119.623 120.400 -0.223 0.000 2.296 44 K HA 0.005 4.290 4.320 -0.059 0.000 0.200 44 K C 1.947 178.450 176.600 -0.161 0.000 1.048 44 K CA 0.567 56.753 56.287 -0.167 0.000 0.966 44 K CB 0.167 32.568 32.500 -0.166 0.000 0.754 44 K HN 0.195 nan 8.250 nan 0.000 0.466 45 M N 0.300 119.734 119.600 -0.278 0.000 2.325 45 M HA 0.030 4.475 4.480 -0.059 0.000 0.265 45 M C 2.060 178.354 176.300 -0.010 0.000 1.094 45 M CA 1.079 56.239 55.300 -0.234 0.000 1.161 45 M CB -0.488 31.710 32.600 -0.670 0.000 1.358 45 M HN 0.103 nan 8.290 nan 0.000 0.446 46 L N 0.428 121.629 121.223 -0.038 0.000 1.990 46 L HA -0.216 4.089 4.340 -0.059 0.000 0.213 46 L C -0.502 176.406 176.870 0.064 0.000 1.072 46 L CA 1.777 56.663 54.840 0.076 0.000 0.755 46 L CB -2.259 39.815 42.059 0.026 0.000 0.889 46 L HN 0.173 nan 8.230 nan 0.000 0.432 47 P HA -0.131 nan 4.420 nan 0.000 0.225 47 P C 1.617 178.939 177.300 0.036 0.000 1.148 47 P CA 1.237 64.348 63.100 0.019 0.000 0.779 47 P CB 0.015 31.713 31.700 -0.003 0.000 0.780 48 L N -2.310 118.957 121.223 0.074 0.000 2.554 48 L HA 0.217 4.522 4.340 -0.059 0.000 0.226 48 L C 1.590 178.511 176.870 0.084 0.000 1.137 48 L CA 0.869 55.766 54.840 0.095 0.000 0.863 48 L CB -0.763 41.414 42.059 0.197 0.000 0.985 48 L HN 0.143 nan 8.230 nan 0.000 0.451 49 G N -0.582 108.278 108.800 0.100 0.000 2.192 49 G HA2 -0.284 3.640 3.960 -0.059 0.000 0.193 49 G HA3 -0.284 3.640 3.960 -0.059 0.000 0.193 49 G C 0.163 175.095 174.900 0.054 0.000 0.999 49 G CA -0.615 44.510 45.100 0.042 0.000 0.659 49 G HN 0.148 nan 8.290 nan 0.000 0.503 50 F N 4.405 124.386 119.950 0.052 0.000 2.590 50 F HA 0.417 4.901 4.527 -0.072 0.000 0.389 50 F C -1.128 174.595 175.800 -0.129 0.000 1.049 50 F CA -0.957 57.000 58.000 -0.071 0.000 1.199 50 F CB 0.687 39.672 39.000 -0.025 0.000 1.058 50 F HN 0.025 nan 8.300 nan 0.000 0.556 51 P HA 0.013 nan 4.420 nan 0.000 0.276 51 P C -0.073 177.307 177.300 0.133 0.000 1.235 51 P CA -0.008 62.974 63.100 -0.196 0.000 0.772 51 P CB 1.426 32.920 31.700 -0.344 0.000 0.871 52 E N 3.313 123.644 120.200 0.217 0.000 2.160 52 E HA -0.200 4.115 4.350 -0.059 0.000 0.195 52 E C 1.704 178.496 176.600 0.320 0.000 0.991 52 E CA 2.066 58.677 56.400 0.351 0.000 0.810 52 E CB -0.701 29.123 29.700 0.207 0.000 0.742 52 E HN 0.465 nan 8.360 nan 0.000 0.466 53 S N -0.694 115.106 115.700 0.166 0.000 2.442 53 S HA -0.181 4.254 4.470 -0.059 0.000 0.236 53 S C 1.945 176.606 174.600 0.102 0.000 1.007 53 S CA 0.809 59.079 58.200 0.117 0.000 0.965 53 S CB -0.799 62.443 63.200 0.071 0.000 0.773 53 S HN 0.390 nan 8.310 nan 0.000 0.504 54 F N 1.934 121.827 119.950 -0.096 0.000 2.161 54 F HA 0.005 4.505 4.527 -0.044 0.000 0.300 54 F C 1.280 176.866 175.800 -0.357 0.000 1.089 54 F CA 1.210 59.048 58.000 -0.270 0.000 1.282 54 F CB -0.311 38.417 39.000 -0.452 0.000 1.010 54 F HN 0.224 nan 8.300 nan 0.000 0.485 55 F N -0.827 119.262 119.950 0.232 0.000 2.727 55 F HA 0.306 4.795 4.527 -0.065 0.000 0.302 55 F C 2.086 177.909 175.800 0.040 0.000 1.097 55 F CA 0.331 58.404 58.000 0.122 0.000 1.330 55 F CB -0.814 38.303 39.000 0.195 0.000 1.084 55 F HN -0.005 nan 8.300 nan 0.000 0.578 56 A N 0.365 123.270 122.820 0.142 0.000 2.019 56 A HA -0.166 4.119 4.320 -0.059 0.000 0.219 56 A C 1.926 179.543 177.584 0.055 0.000 1.164 56 A CA 1.622 53.719 52.037 0.099 0.000 0.644 56 A CB -0.403 18.635 19.000 0.064 0.000 0.805 56 A HN 0.446 nan 8.150 nan 0.000 0.449 57 E N -1.826 118.379 120.200 0.009 0.000 2.481 57 E HA 0.298 4.613 4.350 -0.059 0.000 0.198 57 E C 0.883 177.492 176.600 0.014 0.000 1.027 57 E CA 0.172 56.570 56.400 -0.003 0.000 0.900 57 E CB 0.169 29.842 29.700 -0.044 0.000 0.993 57 E HN 0.676 nan 8.360 nan 0.000 0.482 58 G N 2.636 111.460 108.800 0.041 0.000 2.198 58 G HA2 -0.318 3.607 3.960 -0.059 0.000 0.260 58 G HA3 -0.318 3.607 3.960 -0.059 0.000 0.260 58 G C -0.111 174.817 174.900 0.046 0.000 1.025 58 G CA 0.454 45.597 45.100 0.071 0.000 0.769 58 G HN 0.128 nan 8.290 nan 0.000 0.507 59 K N -0.838 119.526 120.400 -0.060 0.000 2.138 59 K HA 0.786 5.071 4.320 -0.059 0.000 0.263 59 K C -0.604 175.890 176.600 -0.177 0.000 0.965 59 K CA -0.942 55.260 56.287 -0.140 0.000 0.868 59 K CB 2.161 34.370 32.500 -0.484 0.000 1.083 59 K HN 0.185 nan 8.250 nan 0.000 0.443 60 L N 2.077 123.292 121.223 -0.013 0.000 2.526 60 L HA 0.297 4.602 4.340 -0.059 0.000 0.263 60 L C -1.778 175.161 176.870 0.115 0.000 0.943 60 L CA -0.081 54.767 54.840 0.014 0.000 0.859 60 L CB 2.142 44.254 42.059 0.087 0.000 1.313 60 L HN 0.758 nan 8.230 nan 0.000 0.406 61 Q N 3.890 123.708 119.800 0.030 0.000 2.309 61 Q HA 0.438 4.743 4.340 -0.059 0.000 0.273 61 Q C -1.881 174.102 176.000 -0.029 0.000 1.040 61 Q CA -0.593 55.230 55.803 0.033 0.000 0.834 61 Q CB 2.044 30.802 28.738 0.032 0.000 1.345 61 Q HN 0.768 nan 8.270 nan 0.000 0.414 62 N N 3.471 122.143 118.700 -0.048 0.000 2.443 62 N HA 0.338 5.043 4.740 -0.059 0.000 0.269 62 N C -1.422 173.982 175.510 -0.177 0.000 0.985 62 N CA -0.235 52.754 53.050 -0.101 0.000 0.921 62 N CB 0.989 39.456 38.487 -0.034 0.000 1.195 62 N HN 0.639 nan 8.380 nan 0.000 0.492 63 N N 1.444 119.899 118.700 -0.408 0.000 2.417 63 N HA 0.474 5.179 4.740 -0.059 0.000 0.300 63 N C -1.329 174.010 175.510 -0.285 0.000 1.102 63 N CA -0.735 52.074 53.050 -0.402 0.000 0.886 63 N CB 2.384 40.473 38.487 -0.664 0.000 1.203 63 N HN 0.101 nan 8.380 nan 0.000 0.496 64 V N 0.826 120.720 119.914 -0.033 0.000 2.638 64 V HA 0.367 4.452 4.120 -0.059 0.000 0.306 64 V C -0.521 175.712 176.094 0.231 0.000 1.052 64 V CA -0.650 61.722 62.300 0.119 0.000 0.885 64 V CB 1.694 33.578 31.823 0.101 0.000 0.999 64 V HN 0.621 nan 8.190 nan 0.000 0.424 65 S N 3.680 119.595 115.700 0.357 0.000 2.509 65 S HA 0.779 5.214 4.470 -0.059 0.000 0.297 65 S C -1.303 173.527 174.600 0.383 0.000 1.118 65 S CA -0.369 58.045 58.200 0.357 0.000 1.074 65 S CB 0.933 64.366 63.200 0.388 0.000 1.038 65 S HN 0.543 nan 8.310 nan 0.000 0.498 66 F N 3.341 123.399 119.950 0.181 0.000 2.460 66 F HA 0.669 5.158 4.527 -0.063 0.000 0.341 66 F C -0.381 175.546 175.800 0.211 0.000 1.130 66 F CA -0.222 57.885 58.000 0.178 0.000 0.962 66 F CB 1.408 40.482 39.000 0.123 0.000 1.171 66 F HN 0.511 nan 8.300 nan 0.000 0.436 67 S N 5.110 120.666 115.700 -0.240 0.000 2.569 67 S HA 0.646 5.081 4.470 -0.059 0.000 0.280 67 S C -0.899 173.588 174.600 -0.188 0.000 1.111 67 S CA -1.076 57.065 58.200 -0.098 0.000 0.887 67 S CB 2.305 65.542 63.200 0.061 0.000 1.095 67 S HN 0.770 nan 8.310 nan 0.000 0.476 68 R N 0.819 121.200 120.500 -0.199 0.000 2.596 68 R HA 0.506 4.811 4.340 -0.059 0.000 0.267 68 R C -0.346 175.748 176.300 -0.343 0.000 1.026 68 R CA -0.890 54.920 56.100 -0.483 0.000 1.087 68 R CB 0.664 30.637 30.300 -0.546 0.000 1.132 68 R HN 0.534 nan 8.270 nan 0.000 0.531 69 K N 1.032 121.185 120.400 -0.410 0.000 2.550 69 K HA -0.217 4.067 4.320 -0.059 0.000 0.280 69 K C -0.335 176.153 176.600 -0.187 0.000 0.987 69 K CA 0.979 57.121 56.287 -0.242 0.000 1.048 69 K CB 0.124 32.485 32.500 -0.232 0.000 0.879 69 K HN 0.867 nan 8.250 nan 0.000 0.491 70 N N 0.090 118.707 118.700 -0.138 0.000 2.972 70 N HA -0.194 4.511 4.740 -0.059 0.000 0.225 70 N C -0.508 174.885 175.510 -0.196 0.000 0.883 70 N CA 0.940 53.904 53.050 -0.143 0.000 1.010 70 N CB -1.332 37.077 38.487 -0.130 0.000 1.052 70 N HN 0.291 nan 8.380 nan 0.000 0.598 71 V N 1.927 121.725 119.914 -0.194 0.000 2.617 71 V HA 0.068 4.152 4.120 -0.059 0.000 0.304 71 V C 0.799 176.671 176.094 -0.371 0.000 1.040 71 V CA 0.557 62.708 62.300 -0.249 0.000 1.149 71 V CB 0.768 32.487 31.823 -0.173 0.000 0.914 71 V HN 0.254 nan 8.190 nan 0.000 0.487 72 L N 7.224 128.119 121.223 -0.547 0.000 2.404 72 L HA 0.613 4.918 4.340 -0.059 0.000 0.272 72 L C -0.397 175.947 176.870 -0.876 0.000 0.980 72 L CA -0.484 53.876 54.840 -0.800 0.000 0.836 72 L CB 1.095 42.589 42.059 -0.942 0.000 1.238 72 L HN 0.593 nan 8.230 nan 0.000 0.408 73 R N 3.905 123.777 120.500 -1.048 0.000 2.561 73 R HA 0.869 5.174 4.340 -0.059 0.000 0.297 73 R C -0.488 175.357 176.300 -0.758 0.000 0.969 73 R CA -0.546 55.042 56.100 -0.853 0.000 0.879 73 R CB 2.151 31.909 30.300 -0.903 0.000 1.178 73 R HN 0.858 nan 8.270 nan 0.000 0.445 74 G N 1.603 110.045 108.800 -0.598 0.000 2.369 74 G HA2 0.052 3.977 3.960 -0.059 0.000 0.295 74 G HA3 0.052 3.977 3.960 -0.059 0.000 0.295 74 G C -1.820 173.069 174.900 -0.020 0.000 1.298 74 G CA -1.100 43.677 45.100 -0.538 0.000 0.940 74 G HN 0.334 nan 8.290 nan 0.000 0.536 75 L N 1.307 122.636 121.223 0.175 0.000 2.265 75 L HA 0.531 4.836 4.340 -0.059 0.000 0.289 75 L C -0.127 176.878 176.870 0.225 0.000 1.033 75 L CA -0.650 54.235 54.840 0.074 0.000 0.814 75 L CB 1.244 43.374 42.059 0.118 0.000 1.203 75 L HN 0.593 nan 8.230 nan 0.000 0.423 76 H N 2.538 121.662 119.070 0.090 0.000 2.505 76 H HA 0.553 5.075 4.556 -0.057 0.000 0.338 76 H C -0.378 174.890 175.328 -0.100 0.000 1.057 76 H CA -0.997 55.077 56.048 0.043 0.000 1.202 76 H CB 1.876 31.763 29.762 0.210 0.000 1.466 76 H HN 0.685 nan 8.280 nan 0.000 0.499 77 A N 4.138 126.862 122.820 -0.160 0.000 2.582 77 A HA 0.177 4.461 4.320 -0.059 0.000 0.336 77 A C 0.105 177.415 177.584 -0.457 0.000 1.445 77 A CA -0.691 51.207 52.037 -0.232 0.000 0.997 77 A CB -0.131 18.748 19.000 -0.202 0.000 1.148 77 A HN 0.760 nan 8.150 nan 0.000 0.514 78 E N 2.910 122.790 120.200 -0.532 0.000 2.349 78 E HA 0.212 4.527 4.350 -0.059 0.000 0.262 78 E C -2.037 173.791 176.600 -1.287 0.000 1.088 78 E CA -1.872 53.841 56.400 -1.145 0.000 0.899 78 E CB 0.893 29.976 29.700 -1.028 0.000 1.044 78 E HN 0.400 nan 8.360 nan 0.000 0.420 79 P HA 0.076 nan 4.420 nan 0.000 0.220 79 P C -1.581 175.431 177.300 -0.481 0.000 1.778 79 P CA 0.020 62.599 63.100 -0.870 0.000 0.912 79 P CB -0.735 30.554 31.700 -0.685 0.000 1.861 80 W N -1.307 119.895 121.300 -0.163 0.000 3.066 80 W HA 0.457 5.079 4.660 -0.063 0.000 0.330 80 W C -0.958 175.517 176.519 -0.074 0.000 1.253 80 W CA -0.927 56.348 57.345 -0.117 0.000 1.187 80 W CB -0.070 29.325 29.460 -0.109 0.000 1.434 80 W HN -0.301 nan 8.180 nan 0.000 0.572 81 D N 1.447 121.993 120.400 0.243 0.000 2.329 81 D HA 0.401 5.006 4.640 -0.059 0.000 0.246 81 D C -0.551 175.951 176.300 0.338 0.000 1.111 81 D CA -0.168 53.942 54.000 0.183 0.000 0.941 81 D CB 1.238 42.253 40.800 0.358 0.000 1.169 81 D HN 0.303 nan 8.370 nan 0.000 0.441 82 K N 0.603 121.063 120.400 0.100 0.000 2.464 82 K HA 0.271 4.556 4.320 -0.059 0.000 0.253 82 K C -1.413 175.255 176.600 0.113 0.000 0.933 82 K CA -0.881 55.543 56.287 0.228 0.000 0.801 82 K CB 2.424 35.027 32.500 0.172 0.000 1.271 82 K HN 0.371 nan 8.250 nan 0.000 0.430 83 Y N 4.023 124.406 120.300 0.138 0.000 2.345 83 Y HA 0.386 4.890 4.550 -0.077 0.000 0.331 83 Y C -1.037 174.933 175.900 0.116 0.000 0.959 83 Y CA -1.024 57.153 58.100 0.127 0.000 1.204 83 Y CB 0.710 39.221 38.460 0.084 0.000 1.135 83 Y HN 0.409 nan 8.280 nan 0.000 0.477 84 I N 6.155 126.526 120.570 -0.331 0.000 2.412 84 I HA 0.489 4.624 4.170 -0.059 0.000 0.296 84 I C -0.168 175.666 176.117 -0.471 0.000 0.987 84 I CA -0.288 60.818 61.300 -0.323 0.000 1.180 84 I CB 1.464 39.366 38.000 -0.164 0.000 1.340 84 I HN 0.745 nan 8.210 nan 0.000 0.455 85 S N 5.108 120.571 115.700 -0.396 0.000 2.671 85 S HA 0.749 5.184 4.470 -0.059 0.000 0.277 85 S C -1.160 173.332 174.600 -0.179 0.000 1.165 85 S CA -0.722 57.322 58.200 -0.260 0.000 0.822 85 S CB 2.254 65.344 63.200 -0.183 0.000 1.150 85 S HN 0.215 nan 8.310 nan 0.000 0.479 86 V N 1.335 121.225 119.914 -0.040 0.000 2.448 86 V HA 0.748 4.833 4.120 -0.059 0.000 0.295 86 V C 0.879 177.069 176.094 0.161 0.000 1.025 86 V CA -0.090 62.252 62.300 0.070 0.000 0.859 86 V CB 1.280 33.167 31.823 0.107 0.000 0.988 86 V HN 1.242 nan 8.190 nan 0.000 0.431 87 A N 3.144 126.094 122.820 0.216 0.000 2.220 87 A HA 0.244 4.528 4.320 -0.059 0.000 0.211 87 A C 0.739 178.550 177.584 0.378 0.000 1.176 87 A CA 0.586 52.789 52.037 0.277 0.000 0.834 87 A CB -0.130 18.988 19.000 0.196 0.000 0.868 87 A HN 0.863 nan 8.150 nan 0.000 0.488 88 D N -2.478 118.154 120.400 0.386 0.000 2.668 88 D HA 0.403 5.008 4.640 -0.059 0.000 0.249 88 D C 1.095 177.738 176.300 0.572 0.000 1.150 88 D CA 0.190 54.428 54.000 0.397 0.000 1.090 88 D CB 0.012 40.984 40.800 0.287 0.000 1.244 88 D HN -0.100 nan 8.370 nan 0.000 0.636 89 G N -1.394 107.682 108.800 0.459 0.000 3.088 89 G HA2 0.371 4.296 3.960 -0.059 0.000 0.212 89 G HA3 0.371 4.296 3.960 -0.059 0.000 0.212 89 G C 0.729 175.776 174.900 0.244 0.000 1.173 89 G CA 0.174 45.531 45.100 0.427 0.000 0.779 89 G HN 0.583 nan 8.290 nan 0.000 0.540 90 G N 0.139 109.085 108.800 0.242 0.000 2.535 90 G HA2 0.576 4.501 3.960 -0.059 0.000 0.282 90 G HA3 0.576 4.501 3.960 -0.059 0.000 0.282 90 G C -0.281 174.702 174.900 0.139 0.000 1.350 90 G CA -0.659 44.542 45.100 0.168 0.000 1.039 90 G HN 0.536 nan 8.290 nan 0.000 0.509 91 K N -2.313 118.148 120.400 0.101 0.000 2.562 91 K HA 0.599 4.884 4.320 -0.059 0.000 0.267 91 K C -1.223 175.425 176.600 0.080 0.000 0.938 91 K CA -0.967 55.375 56.287 0.091 0.000 0.840 91 K CB 2.067 34.611 32.500 0.073 0.000 1.390 91 K HN 0.805 nan 8.250 nan 0.000 0.428 92 V N -0.886 119.084 119.914 0.092 0.000 3.001 92 V HA 0.603 4.688 4.120 -0.059 0.000 0.314 92 V C -1.030 175.130 176.094 0.110 0.000 1.099 92 V CA -1.192 61.176 62.300 0.112 0.000 0.989 92 V CB 1.721 33.606 31.823 0.103 0.000 1.040 92 V HN 0.788 nan 8.190 nan 0.000 0.434 93 L N 4.037 125.334 121.223 0.122 0.000 2.312 93 L HA 0.752 5.056 4.340 -0.059 0.000 0.287 93 L C 0.725 177.609 176.870 0.024 0.000 1.091 93 L CA 0.540 55.417 54.840 0.062 0.000 0.846 93 L CB -0.020 42.080 42.059 0.069 0.000 1.219 93 L HN 1.075 nan 8.230 nan 0.000 0.439 94 G N 3.286 112.047 108.800 -0.065 0.000 2.432 94 G HA2 0.503 4.428 3.960 -0.059 0.000 0.257 94 G HA3 0.503 4.428 3.960 -0.059 0.000 0.257 94 G C -0.654 173.681 174.900 -0.940 0.000 1.238 94 G CA -0.178 44.683 45.100 -0.398 0.000 0.838 94 G HN 0.578 nan 8.290 nan 0.000 0.547 95 T N 2.232 115.960 114.554 -1.376 0.000 2.971 95 T HA 0.482 4.797 4.350 -0.059 0.000 0.304 95 T C -1.224 172.775 174.700 -1.169 0.000 1.038 95 T CA -0.391 61.091 62.100 -1.030 0.000 1.007 95 T CB 1.220 69.636 68.868 -0.754 0.000 1.055 95 T HN 0.541 nan 8.240 nan 0.000 0.451 96 W N 1.891 123.171 121.300 -0.033 0.000 2.915 96 W HA 0.668 5.290 4.660 -0.064 0.000 0.337 96 W C -1.249 175.248 176.519 -0.037 0.000 1.102 96 W CA -0.854 56.492 57.345 0.001 0.000 1.224 96 W CB 1.895 31.385 29.460 0.050 0.000 1.416 96 W HN 0.307 nan 8.180 nan 0.000 0.503 97 V N 2.040 122.026 119.914 0.120 0.000 2.525 97 V HA 0.082 4.166 4.120 -0.059 0.000 0.299 97 V C -0.274 175.806 176.094 -0.023 0.000 1.034 97 V CA -0.641 61.660 62.300 0.001 0.000 0.863 97 V CB 1.919 33.698 31.823 -0.074 0.000 0.999 97 V HN 0.372 nan 8.190 nan 0.000 0.423 98 D N 4.003 124.365 120.400 -0.063 0.000 2.371 98 D HA 0.224 4.829 4.640 -0.059 0.000 0.256 98 D C 0.480 176.682 176.300 -0.163 0.000 1.193 98 D CA 0.196 54.157 54.000 -0.065 0.000 0.881 98 D CB 1.323 42.099 40.800 -0.041 0.000 1.143 98 D HN 0.501 nan 8.370 nan 0.000 0.473 99 L N 3.659 124.854 121.223 -0.046 0.000 2.818 99 L HA 0.240 4.545 4.340 -0.059 0.000 0.243 99 L C 0.910 177.966 176.870 0.311 0.000 1.185 99 L CA -0.238 54.654 54.840 0.086 0.000 0.988 99 L CB 0.118 42.221 42.059 0.074 0.000 1.292 99 L HN 0.055 nan 8.230 nan 0.000 0.519 100 R N 1.414 122.045 120.500 0.218 0.000 2.390 100 R HA 0.147 4.452 4.340 -0.059 0.000 0.291 100 R C 0.306 176.746 176.300 0.234 0.000 1.070 100 R CA -0.333 55.868 56.100 0.169 0.000 1.014 100 R CB 0.988 31.335 30.300 0.079 0.000 1.007 100 R HN 0.088 nan 8.270 nan 0.000 0.466 101 E N 1.464 121.721 120.200 0.095 0.000 2.452 101 E HA 0.169 4.484 4.350 -0.059 0.000 0.261 101 E C 0.156 176.780 176.600 0.041 0.000 0.987 101 E CA 0.709 57.110 56.400 0.001 0.000 0.926 101 E CB 0.458 30.125 29.700 -0.056 0.000 0.934 101 E HN 0.765 nan 8.360 nan 0.000 0.452 102 G N 3.529 112.355 108.800 0.042 0.000 2.315 102 G HA2 -0.168 3.757 3.960 -0.059 0.000 0.296 102 G HA3 -0.168 3.757 3.960 -0.059 0.000 0.296 102 G C -0.049 174.900 174.900 0.082 0.000 1.289 102 G CA -0.198 44.931 45.100 0.047 0.000 0.996 102 G HN 0.579 nan 8.290 nan 0.000 0.487 103 E N -0.325 119.910 120.200 0.059 0.000 2.418 103 E HA 0.016 4.331 4.350 -0.059 0.000 0.197 103 E C 2.108 178.750 176.600 0.069 0.000 1.026 103 E CA 1.373 57.807 56.400 0.057 0.000 0.862 103 E CB 0.012 29.731 29.700 0.032 0.000 0.799 103 E HN 0.584 nan 8.360 nan 0.000 0.518 104 T N -1.854 112.747 114.554 0.079 0.000 3.092 104 T HA 0.082 4.397 4.350 -0.059 0.000 0.258 104 T C 0.246 174.992 174.700 0.078 0.000 1.031 104 T CA -0.609 61.526 62.100 0.058 0.000 0.925 104 T CB -0.367 68.517 68.868 0.027 0.000 1.036 104 T HN -0.009 nan 8.240 nan 0.000 0.544 105 F N 2.862 122.813 119.950 0.003 0.000 2.602 105 F HA 0.421 4.914 4.527 -0.057 0.000 0.385 105 F C 1.487 177.294 175.800 0.011 0.000 1.063 105 F CA 1.064 59.068 58.000 0.006 0.000 1.233 105 F CB -0.134 38.869 39.000 0.005 0.000 1.067 105 F HN 0.410 nan 8.300 nan 0.000 0.564 106 G N 3.269 111.632 108.800 -0.728 0.000 2.199 106 G HA2 -0.321 3.604 3.960 -0.059 0.000 0.254 106 G HA3 -0.321 3.604 3.960 -0.059 0.000 0.254 106 G C 0.227 175.001 174.900 -0.210 0.000 0.982 106 G CA 0.029 44.834 45.100 -0.491 0.000 0.632 106 G HN 0.719 nan 8.290 nan 0.000 0.529 107 N N 1.425 120.049 118.700 -0.126 0.000 2.416 107 N HA 0.513 5.217 4.740 -0.059 0.000 0.246 107 N C 0.679 176.173 175.510 -0.027 0.000 1.260 107 N CA 1.144 54.164 53.050 -0.051 0.000 0.897 107 N CB 1.017 39.493 38.487 -0.019 0.000 1.110 107 N HN 0.744 nan 8.380 nan 0.000 0.439 108 T N -2.103 112.461 114.554 0.016 0.000 2.901 108 T HA 0.640 4.954 4.350 -0.059 0.000 0.293 108 T C -1.355 173.461 174.700 0.193 0.000 1.084 108 T CA -0.707 61.432 62.100 0.065 0.000 1.008 108 T CB 1.603 70.460 68.868 -0.018 0.000 1.170 108 T HN 0.382 nan 8.240 nan 0.000 0.509 109 Y N -0.176 120.185 120.300 0.103 0.000 2.552 109 Y HA 0.568 5.074 4.550 -0.075 0.000 0.337 109 Y C -1.600 174.447 175.900 0.245 0.000 1.094 109 Y CA -0.806 57.389 58.100 0.158 0.000 1.028 109 Y CB 2.133 40.689 38.460 0.161 0.000 1.321 109 Y HN 0.946 nan 8.280 nan 0.000 0.456 110 Q N 2.704 122.189 119.800 -0.526 0.000 2.379 110 Q HA 0.671 4.976 4.340 -0.059 0.000 0.278 110 Q C -1.541 174.089 176.000 -0.616 0.000 1.068 110 Q CA -1.131 54.410 55.803 -0.436 0.000 0.816 110 Q CB 3.082 31.599 28.738 -0.368 0.000 1.387 110 Q HN 0.751 nan 8.270 nan 0.000 0.413 111 T N -0.127 114.291 114.554 -0.227 0.000 2.830 111 T HA 0.335 4.650 4.350 -0.059 0.000 0.322 111 T C -1.449 173.266 174.700 0.025 0.000 1.501 111 T CA -0.432 61.602 62.100 -0.110 0.000 1.036 111 T CB 1.565 70.417 68.868 -0.027 0.000 1.379 111 T HN 0.284 nan 8.240 nan 0.000 0.493 112 V N 4.537 124.467 119.914 0.028 0.000 2.470 112 V HA 0.390 4.475 4.120 -0.059 0.000 0.276 112 V C 0.236 176.389 176.094 0.098 0.000 1.040 112 V CA -0.139 62.195 62.300 0.057 0.000 1.008 112 V CB 0.421 32.267 31.823 0.039 0.000 0.990 112 V HN 0.607 nan 8.190 nan 0.000 0.477 113 I N 5.995 126.639 120.570 0.123 0.000 2.336 113 I HA 0.482 4.616 4.170 -0.059 0.000 0.292 113 I C -0.191 175.983 176.117 0.096 0.000 0.991 113 I CA -0.302 61.071 61.300 0.121 0.000 1.227 113 I CB 1.398 39.496 38.000 0.163 0.000 1.366 113 I HN 0.781 nan 8.210 nan 0.000 0.466 114 D N 4.635 125.079 120.400 0.073 0.000 2.781 114 D HA 0.440 5.045 4.640 -0.059 0.000 0.295 114 D C 0.625 176.934 176.300 0.016 0.000 1.143 114 D CA -0.675 53.390 54.000 0.109 0.000 1.076 114 D CB 0.922 41.847 40.800 0.208 0.000 1.444 114 D HN 0.341 nan 8.370 nan 0.000 0.567 115 A N -0.455 122.370 122.820 0.009 0.000 2.125 115 A HA -0.021 4.264 4.320 -0.059 0.000 0.219 115 A C 1.730 179.023 177.584 -0.485 0.000 1.156 115 A CA 1.949 53.853 52.037 -0.221 0.000 0.671 115 A CB -0.979 17.786 19.000 -0.390 0.000 0.794 115 A HN 0.621 nan 8.150 nan 0.000 0.459 116 S N -1.794 113.513 115.700 -0.654 0.000 2.605 116 S HA 0.259 4.694 4.470 -0.059 0.000 0.217 116 S C 0.318 174.746 174.600 -0.286 0.000 0.958 116 S CA -0.023 57.792 58.200 -0.643 0.000 0.919 116 S CB -0.121 62.509 63.200 -0.950 0.000 0.780 116 S HN 0.463 nan 8.310 nan 0.000 0.507 117 K N 1.394 121.701 120.400 -0.155 0.000 2.513 117 K HA 0.484 4.769 4.320 -0.059 0.000 0.251 117 K C -1.138 175.460 176.600 -0.003 0.000 0.939 117 K CA -0.314 55.954 56.287 -0.031 0.000 0.793 117 K CB 1.920 34.424 32.500 0.007 0.000 1.241 117 K HN 0.307 nan 8.250 nan 0.000 0.431 118 S N 3.648 119.385 115.700 0.062 0.000 2.671 118 S HA 0.705 5.140 4.470 -0.059 0.000 0.299 118 S C -0.646 174.016 174.600 0.103 0.000 1.116 118 S CA -0.932 57.243 58.200 -0.042 0.000 0.912 118 S CB 1.398 64.472 63.200 -0.210 0.000 1.130 118 S HN 0.411 nan 8.310 nan 0.000 0.501 119 I N 1.411 121.963 120.570 -0.030 0.000 2.607 119 I HA 0.404 4.539 4.170 -0.059 0.000 0.290 119 I C -1.461 174.736 176.117 0.133 0.000 1.129 119 I CA -0.508 60.819 61.300 0.046 0.000 1.042 119 I CB 1.674 39.576 38.000 -0.162 0.000 1.242 119 I HN 0.843 nan 8.210 nan 0.000 0.421 120 F N 7.052 127.111 119.950 0.182 0.000 2.411 120 F HA 0.545 5.030 4.527 -0.072 0.000 0.355 120 F C -0.426 175.324 175.800 -0.082 0.000 1.117 120 F CA -0.405 57.672 58.000 0.129 0.000 1.139 120 F CB 1.049 40.127 39.000 0.129 0.000 1.120 120 F HN 0.126 nan 8.300 nan 0.000 0.493 121 V N 8.458 127.826 119.914 -0.909 0.000 2.350 121 V HA 0.352 4.437 4.120 -0.059 0.000 0.285 121 V C -2.202 173.435 176.094 -0.760 0.000 1.014 121 V CA -1.972 59.949 62.300 -0.631 0.000 0.831 121 V CB 1.052 32.712 31.823 -0.272 0.000 1.000 121 V HN 0.626 nan 8.190 nan 0.000 0.433 122 P HA 0.159 nan 4.420 nan 0.000 0.271 122 P C -0.099 177.112 177.300 -0.148 0.000 1.218 122 P CA -0.514 62.447 63.100 -0.232 0.000 0.780 122 P CB 0.581 32.266 31.700 -0.026 0.000 0.901 123 R N 1.708 122.155 120.500 -0.088 0.000 2.537 123 R HA 0.204 4.509 4.340 -0.059 0.000 0.281 123 R C 1.133 177.376 176.300 -0.095 0.000 0.988 123 R CA 1.536 57.573 56.100 -0.105 0.000 1.077 123 R CB -0.958 29.295 30.300 -0.079 0.000 0.932 123 R HN 0.849 nan 8.270 nan 0.000 0.409 124 G N 2.248 110.974 108.800 -0.124 0.000 2.218 124 G HA2 -0.237 3.688 3.960 -0.059 0.000 0.216 124 G HA3 -0.237 3.688 3.960 -0.059 0.000 0.216 124 G C -0.372 174.498 174.900 -0.050 0.000 0.994 124 G CA -0.056 44.995 45.100 -0.083 0.000 0.637 124 G HN 0.550 nan 8.290 nan 0.000 0.505 125 V N 2.122 122.010 119.914 -0.045 0.000 2.383 125 V HA 0.735 4.820 4.120 -0.059 0.000 0.275 125 V C 0.914 177.039 176.094 0.051 0.000 1.036 125 V CA -0.254 62.051 62.300 0.009 0.000 0.889 125 V CB 1.173 33.002 31.823 0.009 0.000 0.985 125 V HN 1.070 nan 8.190 nan 0.000 0.459 126 A N 4.552 127.405 122.820 0.055 0.000 2.440 126 A HA 0.488 4.773 4.320 -0.059 0.000 0.251 126 A C 0.080 177.747 177.584 0.139 0.000 1.089 126 A CA -0.073 52.000 52.037 0.060 0.000 0.779 126 A CB -0.031 18.985 19.000 0.026 0.000 1.022 126 A HN 0.901 nan 8.150 nan 0.000 0.492 127 N N 0.299 119.058 118.700 0.099 0.000 2.314 127 N HA 0.712 5.416 4.740 -0.059 0.000 0.304 127 N C -0.283 175.162 175.510 -0.108 0.000 1.073 127 N CA 0.428 53.505 53.050 0.045 0.000 0.822 127 N CB 1.868 40.484 38.487 0.214 0.000 1.280 127 N HN 0.926 nan 8.380 nan 0.000 0.489 128 G N 0.490 109.157 108.800 -0.221 0.000 2.608 128 G HA2 0.639 4.564 3.960 -0.059 0.000 0.291 128 G HA3 0.639 4.564 3.960 -0.059 0.000 0.291 128 G C -1.891 172.998 174.900 -0.019 0.000 1.425 128 G CA -0.741 44.267 45.100 -0.153 0.000 0.787 128 G HN 0.643 nan 8.290 nan 0.000 0.484 129 F N -1.945 117.933 119.950 -0.121 0.000 2.703 129 F HA 0.811 5.309 4.527 -0.049 0.000 0.308 129 F C -1.167 174.592 175.800 -0.069 0.000 1.126 129 F CA -1.203 56.761 58.000 -0.060 0.000 0.959 129 F CB 1.998 40.892 39.000 -0.178 0.000 1.297 129 F HN 0.652 nan 8.300 nan 0.000 0.441 130 Q N 2.203 122.157 119.800 0.257 0.000 2.340 130 Q HA 0.672 4.977 4.340 -0.059 0.000 0.268 130 Q C -1.680 174.423 176.000 0.172 0.000 1.031 130 Q CA -1.079 54.760 55.803 0.059 0.000 0.804 130 Q CB 2.502 31.287 28.738 0.078 0.000 1.286 130 Q HN 0.791 nan 8.270 nan 0.000 0.448 131 V N 6.341 126.320 119.914 0.109 0.000 2.470 131 V HA 0.020 4.105 4.120 -0.059 0.000 0.276 131 V C 0.966 177.071 176.094 0.018 0.000 1.040 131 V CA 0.401 62.751 62.300 0.082 0.000 1.008 131 V CB 0.638 32.474 31.823 0.022 0.000 0.990 131 V HN 0.888 nan 8.190 nan 0.000 0.477 132 L N 3.438 124.679 121.223 0.030 0.000 2.316 132 L HA 0.100 4.405 4.340 -0.059 0.000 0.207 132 L C 1.528 178.392 176.870 -0.010 0.000 1.070 132 L CA 0.385 55.232 54.840 0.012 0.000 0.820 132 L CB -0.048 42.030 42.059 0.031 0.000 0.992 132 L HN 0.788 nan 8.230 nan 0.000 0.466 133 S N -1.037 114.661 115.700 -0.002 0.000 2.655 133 S HA 0.103 4.538 4.470 -0.059 0.000 0.265 133 S C 0.592 175.154 174.600 -0.063 0.000 1.240 133 S CA -0.680 57.519 58.200 -0.002 0.000 0.986 133 S CB 0.906 64.133 63.200 0.046 0.000 0.985 133 S HN 0.039 nan 8.310 nan 0.000 0.562 134 D N 0.019 120.390 120.400 -0.049 0.000 2.149 134 D HA 0.130 4.735 4.640 -0.059 0.000 0.198 134 D C -0.142 175.852 176.300 -0.510 0.000 0.990 134 D CA 1.502 55.387 54.000 -0.192 0.000 0.839 134 D CB -0.238 40.561 40.800 -0.001 0.000 0.948 134 D HN 0.493 nan 8.370 nan 0.000 0.460 135 F N -1.898 118.013 119.950 -0.064 0.000 2.685 135 F HA 0.483 4.973 4.527 -0.062 0.000 0.315 135 F C -0.519 175.204 175.800 -0.129 0.000 1.126 135 F CA -1.114 56.763 58.000 -0.206 0.000 0.950 135 F CB 2.180 40.998 39.000 -0.304 0.000 1.360 135 F HN -0.410 nan 8.300 nan 0.000 0.469 136 V N 0.897 120.804 119.914 -0.012 0.000 2.969 136 V HA 0.841 4.926 4.120 -0.059 0.000 0.304 136 V C -1.613 174.590 176.094 0.182 0.000 1.192 136 V CA -0.649 61.716 62.300 0.107 0.000 0.962 136 V CB 1.989 33.859 31.823 0.078 0.000 1.045 136 V HN 1.007 nan 8.190 nan 0.000 0.428 137 A N 5.390 128.418 122.820 0.347 0.000 2.280 137 A HA 0.663 4.948 4.320 -0.059 0.000 0.320 137 A C -1.247 176.516 177.584 0.297 0.000 1.366 137 A CA -0.275 52.008 52.037 0.409 0.000 0.938 137 A CB 0.105 19.331 19.000 0.376 0.000 1.157 137 A HN 1.152 nan 8.150 nan 0.000 0.536 138 Y N 2.994 123.364 120.300 0.117 0.000 2.385 138 Y HA 0.512 5.032 4.550 -0.050 0.000 0.341 138 Y C 0.279 176.274 175.900 0.159 0.000 0.965 138 Y CA -0.096 58.025 58.100 0.035 0.000 1.180 138 Y CB 1.178 39.529 38.460 -0.182 0.000 1.139 138 Y HN 0.522 nan 8.280 nan 0.000 0.502 139 S N 7.359 123.064 115.700 0.008 0.000 2.552 139 S HA 0.584 5.019 4.470 -0.059 0.000 0.314 139 S C -1.495 173.117 174.600 0.019 0.000 1.099 139 S CA -0.417 57.809 58.200 0.043 0.000 1.070 139 S CB 0.041 63.278 63.200 0.061 0.000 0.998 139 S HN 0.677 nan 8.310 nan 0.000 0.474 140 Y N 2.670 122.944 120.300 -0.044 0.000 2.545 140 Y HA 0.797 5.308 4.550 -0.065 0.000 0.348 140 Y C -1.502 174.448 175.900 0.084 0.000 1.002 140 Y CA -1.462 56.625 58.100 -0.021 0.000 1.039 140 Y CB 0.955 39.389 38.460 -0.043 0.000 1.271 140 Y HN 0.412 nan 8.280 nan 0.000 0.467 141 L N 4.199 125.587 121.223 0.275 0.000 2.325 141 L HA 0.833 5.138 4.340 -0.059 0.000 0.278 141 L C -0.398 176.707 176.870 0.392 0.000 1.023 141 L CA -1.340 53.637 54.840 0.228 0.000 0.811 141 L CB 1.859 44.023 42.059 0.175 0.000 1.249 141 L HN 0.767 nan 8.230 nan 0.000 0.431 142 V N -0.513 119.540 119.914 0.232 0.000 3.102 142 V HA 0.587 4.672 4.120 -0.059 0.000 0.312 142 V C -0.452 175.522 176.094 -0.200 0.000 1.135 142 V CA -0.720 61.652 62.300 0.119 0.000 1.022 142 V CB 2.093 33.827 31.823 -0.150 0.000 1.056 142 V HN 0.877 nan 8.190 nan 0.000 0.436 143 N N -0.112 118.334 118.700 -0.423 0.000 2.338 143 N HA 0.369 5.074 4.740 -0.059 0.000 0.251 143 N C -0.673 174.506 175.510 -0.553 0.000 1.199 143 N CA -0.117 52.516 53.050 -0.694 0.000 0.879 143 N CB 0.428 38.181 38.487 -1.224 0.000 1.159 143 N HN 0.832 nan 8.380 nan 0.000 0.514 144 D N -0.406 119.624 120.400 -0.618 0.000 2.639 144 D HA 0.354 4.959 4.640 -0.059 0.000 0.271 144 D C -1.418 174.360 176.300 -0.870 0.000 1.254 144 D CA -0.367 53.239 54.000 -0.657 0.000 0.810 144 D CB 1.372 42.105 40.800 -0.113 0.000 1.351 144 D HN 0.001 nan 8.370 nan 0.000 0.427 145 Y N -0.445 119.724 120.300 -0.218 0.000 2.549 145 Y HA 0.399 4.914 4.550 -0.058 0.000 0.339 145 Y C -0.012 175.907 175.900 0.032 0.000 1.053 145 Y CA -1.353 56.637 58.100 -0.182 0.000 1.105 145 Y CB 1.137 39.576 38.460 -0.036 0.000 1.258 145 Y HN 0.369 nan 8.280 nan 0.000 0.478 146 W N 2.287 123.688 121.300 0.167 0.000 2.293 146 W HA 0.382 5.006 4.660 -0.060 0.000 0.342 146 W C -0.733 175.960 176.519 0.290 0.000 1.274 146 W CA 0.356 57.911 57.345 0.351 0.000 1.290 146 W CB 0.245 29.884 29.460 0.299 0.000 1.176 146 W HN 0.544 nan 8.180 nan 0.000 0.570 147 A N 5.685 127.986 122.820 -0.866 0.000 2.589 147 A HA 0.366 4.651 4.320 -0.059 0.000 0.296 147 A C -0.293 176.383 177.584 -1.514 0.000 1.062 147 A CA -0.637 50.755 52.037 -1.075 0.000 0.686 147 A CB 1.170 19.968 19.000 -0.337 0.000 1.282 147 A HN 0.958 nan 8.150 nan 0.000 0.404 148 L N 1.409 121.874 121.223 -1.263 0.000 2.079 148 L HA -0.144 4.161 4.340 -0.059 0.000 0.210 148 L C 2.365 179.078 176.870 -0.261 0.000 1.081 148 L CA 3.057 57.570 54.840 -0.546 0.000 0.752 148 L CB -0.475 41.511 42.059 -0.120 0.000 0.896 148 L HN 0.917 nan 8.230 nan 0.000 0.433 149 E N -0.815 119.251 120.200 -0.224 0.000 2.338 149 E HA -0.218 4.097 4.350 -0.059 0.000 0.197 149 E C 1.903 178.455 176.600 -0.081 0.000 1.007 149 E CA 1.231 57.568 56.400 -0.106 0.000 0.849 149 E CB -0.514 29.140 29.700 -0.077 0.000 0.774 149 E HN 0.606 nan 8.360 nan 0.000 0.506 150 L N 0.749 121.900 121.223 -0.119 0.000 2.509 150 L HA 0.061 4.366 4.340 -0.059 0.000 0.222 150 L C 2.636 179.578 176.870 0.120 0.000 1.123 150 L CA 0.301 55.123 54.840 -0.029 0.000 0.856 150 L CB -0.234 41.810 42.059 -0.025 0.000 0.985 150 L HN 0.103 nan 8.230 nan 0.000 0.456 151 K N 1.470 121.932 120.400 0.103 0.000 2.032 151 K HA -0.167 4.118 4.320 -0.059 0.000 0.209 151 K C -0.667 176.039 176.600 0.177 0.000 1.048 151 K CA 1.472 57.862 56.287 0.170 0.000 0.927 151 K CB -0.687 31.870 32.500 0.095 0.000 0.712 151 K HN 0.186 nan 8.250 nan 0.000 0.441 152 P HA -0.088 nan 4.420 nan 0.000 0.234 152 P C 0.086 177.429 177.300 0.072 0.000 1.167 152 P CA 0.964 64.111 63.100 0.080 0.000 0.763 152 P CB 0.156 31.881 31.700 0.042 0.000 0.835 153 K N -1.853 118.594 120.400 0.078 0.000 2.374 153 K HA 0.126 4.411 4.320 -0.059 0.000 0.196 153 K C 0.355 176.898 176.600 -0.094 0.000 1.023 153 K CA -0.235 56.037 56.287 -0.024 0.000 1.103 153 K CB -0.269 32.180 32.500 -0.085 0.000 0.848 153 K HN 0.237 nan 8.250 nan 0.000 0.528 154 Y N 1.078 121.244 120.300 -0.223 0.000 2.379 154 Y HA 0.282 4.797 4.550 -0.058 0.000 0.337 154 Y C 0.780 176.417 175.900 -0.438 0.000 1.238 154 Y CA -0.567 57.287 58.100 -0.411 0.000 1.405 154 Y CB 0.680 38.876 38.460 -0.440 0.000 1.310 154 Y HN -0.029 nan 8.280 nan 0.000 0.569 155 A N 2.610 125.145 122.820 -0.476 0.000 2.498 155 A HA 0.869 5.153 4.320 -0.059 0.000 0.298 155 A C -1.801 175.358 177.584 -0.708 0.000 1.075 155 A CA -0.662 51.142 52.037 -0.389 0.000 0.714 155 A CB 0.947 19.870 19.000 -0.128 0.000 1.299 155 A HN 0.548 nan 8.150 nan 0.000 0.407 156 F N 0.121 120.048 119.950 -0.038 0.000 2.588 156 F HA 0.703 5.194 4.527 -0.059 0.000 0.310 156 F C -0.093 175.688 175.800 -0.030 0.000 1.082 156 F CA -0.855 57.046 58.000 -0.165 0.000 0.929 156 F CB 2.462 41.071 39.000 -0.651 0.000 1.254 156 F HN 0.495 nan 8.300 nan 0.000 0.455 157 V N 2.489 122.522 119.914 0.199 0.000 2.925 157 V HA 0.428 4.512 4.120 -0.059 0.000 0.311 157 V C -1.020 175.227 176.094 0.255 0.000 1.104 157 V CA -0.751 61.673 62.300 0.206 0.000 0.954 157 V CB 2.093 33.978 31.823 0.102 0.000 1.022 157 V HN 0.821 nan 8.190 nan 0.000 0.427 158 N N 3.701 122.548 118.700 0.246 0.000 2.468 158 N HA 0.033 4.738 4.740 -0.059 0.000 0.265 158 N C 0.922 176.481 175.510 0.081 0.000 1.199 158 N CA 0.604 53.788 53.050 0.223 0.000 0.928 158 N CB 0.866 39.483 38.487 0.217 0.000 1.059 158 N HN 0.866 nan 8.380 nan 0.000 0.467 159 Y N 2.925 123.281 120.300 0.094 0.000 2.315 159 Y HA -0.050 4.464 4.550 -0.059 0.000 0.288 159 Y C 1.469 177.476 175.900 0.179 0.000 1.154 159 Y CA 1.297 59.483 58.100 0.144 0.000 1.229 159 Y CB -0.133 38.246 38.460 -0.135 0.000 0.980 159 Y HN 0.474 nan 8.280 nan 0.000 0.540 160 A N 0.054 122.341 122.820 -0.888 0.000 2.423 160 A HA 0.090 4.375 4.320 -0.059 0.000 0.246 160 A C 0.098 177.366 177.584 -0.528 0.000 1.278 160 A CA 0.027 51.620 52.037 -0.741 0.000 0.903 160 A CB -0.421 17.999 19.000 -0.967 0.000 0.997 160 A HN 0.410 nan 8.150 nan 0.000 0.510 161 D N 1.497 121.474 120.400 -0.705 0.000 2.363 161 D HA 0.084 4.689 4.640 -0.059 0.000 0.263 161 D C -1.337 174.663 176.300 -0.500 0.000 1.258 161 D CA -1.648 51.682 54.000 -1.116 0.000 0.907 161 D CB 1.162 41.318 40.800 -1.073 0.000 1.107 161 D HN 0.161 nan 8.370 nan 0.000 0.495 162 P HA -0.092 nan 4.420 nan 0.000 0.233 162 P C 0.966 178.193 177.300 -0.122 0.000 1.167 162 P CA 0.465 63.472 63.100 -0.155 0.000 0.770 162 P CB 0.101 31.759 31.700 -0.070 0.000 0.837 163 S N -0.986 114.632 115.700 -0.135 0.000 2.522 163 S HA 0.028 4.463 4.470 -0.059 0.000 0.227 163 S C 0.994 175.536 174.600 -0.096 0.000 0.986 163 S CA -0.154 57.997 58.200 -0.082 0.000 0.929 163 S CB -1.118 62.059 63.200 -0.038 0.000 0.769 163 S HN 0.048 nan 8.310 nan 0.000 0.529 164 L N 2.377 123.516 121.223 -0.139 0.000 2.456 164 L HA 0.219 4.524 4.340 -0.059 0.000 0.272 164 L C 0.531 177.326 176.870 -0.126 0.000 1.189 164 L CA -0.249 54.511 54.840 -0.133 0.000 0.846 164 L CB 0.207 42.176 42.059 -0.151 0.000 1.111 164 L HN 0.121 nan 8.230 nan 0.000 0.475 165 D N 4.604 124.937 120.400 -0.113 0.000 2.801 165 D HA 0.272 4.877 4.640 -0.059 0.000 0.232 165 D C -0.413 175.798 176.300 -0.148 0.000 1.128 165 D CA -0.012 53.924 54.000 -0.106 0.000 1.003 165 D CB -0.334 40.423 40.800 -0.072 0.000 1.110 165 D HN 0.358 nan 8.370 nan 0.000 0.477 166 I N -2.776 117.671 120.570 -0.205 0.000 3.095 166 I HA 0.615 4.749 4.170 -0.059 0.000 0.310 166 I C -1.230 174.682 176.117 -0.341 0.000 1.196 166 I CA -1.032 60.070 61.300 -0.329 0.000 0.985 166 I CB 2.310 40.022 38.000 -0.480 0.000 1.250 166 I HN -0.376 nan 8.210 nan 0.000 0.446 167 K N 3.019 123.167 120.400 -0.420 0.000 2.469 167 K HA 0.430 4.715 4.320 -0.059 0.000 0.254 167 K C -1.984 174.355 176.600 -0.436 0.000 0.939 167 K CA -0.276 55.820 56.287 -0.319 0.000 0.812 167 K CB 2.255 34.661 32.500 -0.156 0.000 1.301 167 K HN 0.728 nan 8.250 nan 0.000 0.433 168 W N 0.732 122.003 121.300 -0.049 0.000 2.436 168 W HA 0.180 4.803 4.660 -0.061 0.000 0.347 168 W C 1.830 178.324 176.519 -0.042 0.000 1.136 168 W CA -0.421 56.897 57.345 -0.045 0.000 1.286 168 W CB 0.755 30.205 29.460 -0.016 0.000 1.253 168 W HN 0.728 nan 8.180 nan 0.000 0.617 169 E N 1.105 121.450 120.200 0.242 0.000 2.051 169 E HA -0.212 4.103 4.350 -0.059 0.000 0.192 169 E C 0.328 176.982 176.600 0.091 0.000 0.991 169 E CA 1.523 57.991 56.400 0.113 0.000 0.799 169 E CB -0.043 29.709 29.700 0.088 0.000 0.748 169 E HN 0.262 nan 8.360 nan 0.000 0.449 170 N N -0.165 118.594 118.700 0.098 0.000 2.710 170 N HA 0.031 4.736 4.740 -0.059 0.000 0.244 170 N C -0.182 175.347 175.510 0.032 0.000 1.321 170 N CA -0.153 52.923 53.050 0.044 0.000 0.758 170 N CB 0.517 39.006 38.487 0.002 0.000 1.284 170 N HN 0.169 nan 8.380 nan 0.000 0.530 171 L N 2.704 123.972 121.223 0.076 0.000 2.093 171 L HA 0.054 4.359 4.340 -0.059 0.000 0.208 171 L C 1.445 178.330 176.870 0.024 0.000 1.085 171 L CA 2.015 56.897 54.840 0.070 0.000 0.755 171 L CB -0.061 42.075 42.059 0.129 0.000 0.904 171 L HN 0.375 nan 8.230 nan 0.000 0.435 172 E N 0.063 120.273 120.200 0.016 0.000 2.118 172 E HA -0.194 4.120 4.350 -0.059 0.000 0.195 172 E C 1.580 178.168 176.600 -0.020 0.000 0.992 172 E CA 1.702 58.103 56.400 0.001 0.000 0.804 172 E CB -0.224 29.475 29.700 -0.001 0.000 0.741 172 E HN 0.615 nan 8.360 nan 0.000 0.458 173 E N 0.010 120.189 120.200 -0.035 0.000 2.501 173 E HA 0.331 4.646 4.350 -0.059 0.000 0.200 173 E C -0.361 176.182 176.600 -0.094 0.000 1.016 173 E CA -0.203 56.163 56.400 -0.057 0.000 0.921 173 E CB 0.771 30.439 29.700 -0.052 0.000 1.034 173 E HN 0.156 nan 8.360 nan 0.000 0.468 174 A N 2.052 124.803 122.820 -0.115 0.000 2.498 174 A HA -0.007 4.277 4.320 -0.059 0.000 0.239 174 A C 0.118 177.573 177.584 -0.215 0.000 1.068 174 A CA 0.256 52.168 52.037 -0.207 0.000 0.766 174 A CB 0.178 19.003 19.000 -0.291 0.000 1.003 174 A HN 0.209 nan 8.150 nan 0.000 0.497 175 E N 2.183 122.232 120.200 -0.253 0.000 2.073 175 E HA 0.517 4.831 4.350 -0.059 0.000 0.269 175 E C -1.432 174.986 176.600 -0.303 0.000 0.917 175 E CA -0.378 55.887 56.400 -0.225 0.000 0.757 175 E CB 0.826 30.419 29.700 -0.179 0.000 1.111 175 E HN 0.412 nan 8.360 nan 0.000 0.410 176 V N 3.477 123.214 119.914 -0.295 0.000 2.735 176 V HA 0.283 4.367 4.120 -0.059 0.000 0.310 176 V C 0.167 176.119 176.094 -0.236 0.000 1.061 176 V CA -0.949 61.129 62.300 -0.370 0.000 0.913 176 V CB 1.829 33.349 31.823 -0.505 0.000 1.005 176 V HN 0.816 nan 8.190 nan 0.000 0.428 177 S N 2.644 118.216 115.700 -0.214 0.000 2.584 177 S HA 0.179 4.614 4.470 -0.059 0.000 0.270 177 S C 0.896 175.415 174.600 -0.136 0.000 1.346 177 S CA -0.279 57.836 58.200 -0.141 0.000 1.018 177 S CB 0.840 63.977 63.200 -0.106 0.000 0.899 177 S HN 0.701 nan 8.310 nan 0.000 0.542 178 E N 1.649 121.781 120.200 -0.113 0.000 2.118 178 E HA -0.149 4.166 4.350 -0.059 0.000 0.195 178 E C 2.368 178.868 176.600 -0.165 0.000 0.992 178 E CA 1.569 57.901 56.400 -0.113 0.000 0.804 178 E CB -1.045 28.600 29.700 -0.091 0.000 0.741 178 E HN 0.830 nan 8.360 nan 0.000 0.458 179 A N 1.859 124.559 122.820 -0.200 0.000 1.877 179 A HA -0.199 4.086 4.320 -0.059 0.000 0.216 179 A C 1.822 179.055 177.584 -0.585 0.000 1.186 179 A CA 1.846 53.672 52.037 -0.351 0.000 0.620 179 A CB -0.391 18.436 19.000 -0.288 0.000 0.822 179 A HN 0.056 nan 8.150 nan 0.000 0.443 180 D N -0.258 119.951 120.400 -0.320 0.000 2.219 180 D HA -0.080 4.525 4.640 -0.059 0.000 0.205 180 D C 1.786 178.065 176.300 -0.036 0.000 0.970 180 D CA 0.778 54.677 54.000 -0.168 0.000 0.851 180 D CB -0.229 40.535 40.800 -0.060 0.000 0.943 180 D HN 0.437 nan 8.370 nan 0.000 0.488 181 E N 0.436 120.606 120.200 -0.050 0.000 2.265 181 E HA -0.061 4.254 4.350 -0.059 0.000 0.196 181 E C 0.953 177.573 176.600 0.034 0.000 0.996 181 E CA 0.586 57.038 56.400 0.086 0.000 0.832 181 E CB -0.011 29.701 29.700 0.021 0.000 0.756 181 E HN 0.376 nan 8.360 nan 0.000 0.491 182 N N 0.279 118.913 118.700 -0.110 0.000 2.187 182 N HA -0.005 4.700 4.740 -0.059 0.000 0.212 182 N C -0.022 175.455 175.510 -0.055 0.000 1.152 182 N CA -0.045 52.952 53.050 -0.090 0.000 0.872 182 N CB 0.514 38.927 38.487 -0.123 0.000 1.025 182 N HN 0.157 nan 8.380 nan 0.000 0.514 183 H N 1.884 121.002 119.070 0.081 0.000 2.852 183 H HA 0.126 4.647 4.556 -0.059 0.000 0.362 183 H C -1.805 173.635 175.328 0.187 0.000 1.122 183 H CA -0.894 55.223 56.048 0.114 0.000 1.419 183 H CB -0.014 29.856 29.762 0.181 0.000 1.401 183 H HN 0.103 nan 8.280 nan 0.000 0.609 184 P HA -0.005 nan 4.420 nan 0.000 0.272 184 P C -0.022 177.526 177.300 0.414 0.000 1.223 184 P CA -0.092 63.184 63.100 0.293 0.000 0.784 184 P CB 0.443 32.282 31.700 0.232 0.000 0.923 185 F N 1.039 121.043 119.950 0.091 0.000 2.485 185 F HA 0.008 4.500 4.527 -0.057 0.000 0.327 185 F C 2.072 177.930 175.800 0.096 0.000 1.203 185 F CA -0.394 57.650 58.000 0.074 0.000 1.295 185 F CB -0.704 38.323 39.000 0.045 0.000 1.191 185 F HN 0.175 nan 8.300 nan 0.000 0.588 186 L N 2.267 123.611 121.223 0.201 0.000 2.079 186 L HA -0.231 4.074 4.340 -0.059 0.000 0.210 186 L C 2.408 179.431 176.870 0.254 0.000 1.081 186 L CA 1.928 56.874 54.840 0.177 0.000 0.752 186 L CB -0.853 41.242 42.059 0.061 0.000 0.896 186 L HN 0.709 nan 8.230 nan 0.000 0.433 187 K N -1.912 118.627 120.400 0.230 0.000 2.280 187 K HA -0.148 4.137 4.320 -0.059 0.000 0.202 187 K C 0.687 177.381 176.600 0.156 0.000 1.047 187 K CA 1.702 58.101 56.287 0.187 0.000 0.942 187 K CB -0.345 32.249 32.500 0.157 0.000 0.739 187 K HN 0.350 nan 8.250 nan 0.000 0.457 188 D N 1.146 121.652 120.400 0.176 0.000 2.395 188 D HA 0.087 4.692 4.640 -0.059 0.000 0.213 188 D C -0.375 176.015 176.300 0.150 0.000 1.110 188 D CA -0.055 54.026 54.000 0.135 0.000 0.835 188 D CB 0.737 41.609 40.800 0.119 0.000 0.965 188 D HN -0.032 nan 8.370 nan 0.000 0.505 189 V N 1.467 121.500 119.914 0.199 0.000 2.530 189 V HA 0.064 4.148 4.120 -0.059 0.000 0.282 189 V C 0.509 176.682 176.094 0.131 0.000 1.048 189 V CA -0.625 61.801 62.300 0.211 0.000 0.997 189 V CB 1.486 33.505 31.823 0.326 0.000 0.987 189 V HN -0.118 nan 8.190 nan 0.000 0.477 190 K N 7.480 127.927 120.400 0.078 0.000 2.310 190 K HA 0.360 4.644 4.320 -0.059 0.000 0.290 190 K C -2.524 174.060 176.600 -0.027 0.000 1.077 190 K CA -1.486 54.797 56.287 -0.006 0.000 0.922 190 K CB 0.688 33.192 32.500 0.007 0.000 1.057 190 K HN 0.358 nan 8.250 nan 0.000 0.479 191 P HA -0.039 nan 4.420 nan 0.000 0.266 191 P C -0.813 176.460 177.300 -0.046 0.000 1.195 191 P CA 0.041 63.032 63.100 -0.180 0.000 0.768 191 P CB 0.446 31.804 31.700 -0.570 0.000 0.838 192 L N 3.952 125.195 121.223 0.033 0.000 2.361 192 L HA 0.196 4.501 4.340 -0.059 0.000 0.278 192 L C 1.381 178.246 176.870 -0.008 0.000 1.113 192 L CA -0.064 54.779 54.840 0.003 0.000 0.849 192 L CB 0.055 42.114 42.059 -0.001 0.000 1.155 192 L HN 0.293 nan 8.230 nan 0.000 0.452 193 R N 2.653 123.139 120.500 -0.022 0.000 2.546 193 R HA 0.220 4.525 4.340 -0.059 0.000 0.266 193 R C 0.902 177.191 176.300 -0.018 0.000 1.086 193 R CA -0.920 55.166 56.100 -0.023 0.000 1.160 193 R CB 0.859 31.143 30.300 -0.027 0.000 1.138 193 R HN 0.452 nan 8.270 nan 0.000 0.567 194 K N 1.697 122.088 120.400 -0.014 0.000 2.103 194 K HA -0.205 4.080 4.320 -0.059 0.000 0.207 194 K C 1.718 178.309 176.600 -0.015 0.000 1.048 194 K CA 1.856 58.136 56.287 -0.012 0.000 0.930 194 K CB -0.089 32.406 32.500 -0.008 0.000 0.716 194 K HN 0.694 nan 8.250 nan 0.000 0.444 195 E N 0.656 120.847 120.200 -0.016 0.000 2.338 195 E HA -0.159 4.155 4.350 -0.059 0.000 0.197 195 E C 0.404 176.991 176.600 -0.021 0.000 1.007 195 E CA 1.024 57.414 56.400 -0.016 0.000 0.849 195 E CB -0.036 29.656 29.700 -0.014 0.000 0.774 195 E HN 0.183 nan 8.360 nan 0.000 0.506 196 D N 0.664 121.048 120.400 -0.026 0.000 2.339 196 D HA 0.186 4.791 4.640 -0.059 0.000 0.217 196 D C 0.693 176.961 176.300 -0.054 0.000 1.050 196 D CA 0.246 54.224 54.000 -0.037 0.000 0.856 196 D CB 0.439 41.218 40.800 -0.036 0.000 0.922 196 D HN 0.215 nan 8.370 nan 0.000 0.518 197 L N 0.000 121.197 121.223 -0.043 0.000 2.949 197 L HA 0.000 4.305 4.340 -0.059 0.000 0.249 197 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 197 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502