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 2zf3_1_A DATA FIRST_RESID 4 DATA SEQUENCE REPPLLPARW SSAYVSYWSP MLPDDQLTSG YCWFDYERDI CRIDGLFNPW DATA SEQUENCE SERDTGYRLW MSEVGNAASG RTWKQKVAYG RERTAXXEQL CERPLDDETG DATA SEQUENCE PFAELFLPRD VLRRLGARHI GRRVVLGREA DGWRYQRPGK GPSTLYLDAA DATA SEQUENCE SGTPLRMVTG DEASRASLRD FPNVSEAEIP DAVFAAKR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.401 176.300 0.168 0.000 0.893 4 R CA 0.000 56.199 56.100 0.165 0.000 0.921 4 R CB 0.000 30.344 30.300 0.074 0.000 0.687 5 E N 3.475 123.715 120.200 0.066 0.000 2.180 5 E HA 0.262 4.615 4.350 0.005 0.000 0.283 5 E C -2.388 174.114 176.600 -0.162 0.000 1.061 5 E CA -2.079 54.302 56.400 -0.031 0.000 0.861 5 E CB 1.169 30.839 29.700 -0.052 0.000 1.056 5 E HN 0.010 nan 8.360 nan 0.000 0.407 6 P HA 0.067 nan 4.420 nan 0.000 0.267 6 P C -2.497 174.449 177.300 -0.591 0.000 1.201 6 P CA -0.782 61.746 63.100 -0.953 0.000 0.775 6 P CB 0.027 31.178 31.700 -0.916 0.000 0.854 7 P HA 0.153 nan 4.420 nan 0.000 0.278 7 P C -0.678 176.420 177.300 -0.336 0.000 1.258 7 P CA -0.334 62.561 63.100 -0.341 0.000 0.811 7 P CB 0.525 32.081 31.700 -0.240 0.000 1.063 8 L N 0.957 122.041 121.223 -0.232 0.000 2.436 8 L HA 0.165 4.508 4.340 0.005 0.000 0.265 8 L C 0.941 177.691 176.870 -0.200 0.000 1.168 8 L CA -0.257 54.451 54.840 -0.221 0.000 0.815 8 L CB -0.971 40.993 42.059 -0.159 0.000 1.109 8 L HN 0.273 nan 8.230 nan 0.000 0.462 9 L N 3.413 124.505 121.223 -0.217 0.000 2.474 9 L HA 0.242 4.585 4.340 0.005 0.000 0.259 9 L C -1.839 175.025 176.870 -0.010 0.000 1.232 9 L CA -0.926 53.820 54.840 -0.156 0.000 0.821 9 L CB -0.589 41.390 42.059 -0.133 0.000 1.108 9 L HN 0.517 nan 8.230 nan 0.000 0.495 10 P HA -0.004 nan 4.420 nan 0.000 0.267 10 P C -0.147 177.372 177.300 0.364 0.000 1.200 10 P CA 0.124 63.317 63.100 0.156 0.000 0.772 10 P CB 0.484 32.272 31.700 0.147 0.000 0.855 11 A N 3.791 126.777 122.820 0.277 0.000 1.986 11 A HA -0.175 4.148 4.320 0.005 0.000 0.220 11 A C 0.934 178.731 177.584 0.354 0.000 1.171 11 A CA 1.512 53.743 52.037 0.324 0.000 0.640 11 A CB -0.605 18.507 19.000 0.187 0.000 0.811 11 A HN 0.704 nan 8.150 nan 0.000 0.451 12 R N -1.760 118.920 120.500 0.300 0.000 2.604 12 R HA 0.522 4.865 4.340 0.005 0.000 0.270 12 R C -1.453 175.051 176.300 0.340 0.000 1.052 12 R CA -0.695 55.530 56.100 0.209 0.000 0.902 12 R CB 0.784 31.177 30.300 0.156 0.000 1.233 12 R HN 0.734 nan 8.270 nan 0.000 0.455 13 W N 0.519 121.863 121.300 0.074 0.000 3.248 13 W HA 0.591 5.254 4.660 0.006 0.000 0.311 13 W C -1.882 174.701 176.519 0.106 0.000 1.258 13 W CA -0.827 56.560 57.345 0.070 0.000 1.191 13 W CB 1.100 30.565 29.460 0.008 0.000 1.389 13 W HN 0.920 nan 8.180 nan 0.000 0.561 14 S N 1.067 116.860 115.700 0.155 0.000 2.579 14 S HA 0.828 5.301 4.470 0.005 0.000 0.272 14 S C -1.267 173.260 174.600 -0.122 0.000 1.141 14 S CA -0.684 57.421 58.200 -0.158 0.000 0.843 14 S CB 2.263 65.358 63.200 -0.174 0.000 1.122 14 S HN 1.024 nan 8.310 nan 0.000 0.468 15 S N -0.223 115.117 115.700 -0.600 0.000 2.578 15 S HA 0.690 5.163 4.470 0.005 0.000 0.272 15 S C -0.625 173.371 174.600 -1.007 0.000 1.145 15 S CA -0.235 57.704 58.200 -0.434 0.000 0.835 15 S CB 0.941 64.256 63.200 0.192 0.000 1.104 15 S HN 1.825 nan 8.310 nan 0.000 0.458 16 A N 1.876 124.394 122.820 -0.503 0.000 2.406 16 A HA 0.625 4.948 4.320 0.005 0.000 0.243 16 A C -0.611 176.989 177.584 0.027 0.000 1.082 16 A CA 0.259 52.173 52.037 -0.205 0.000 0.786 16 A CB -0.266 18.755 19.000 0.036 0.000 1.029 16 A HN 1.467 nan 8.150 nan 0.000 0.495 17 Y N -1.551 118.742 120.300 -0.011 0.000 2.553 17 Y HA 0.710 5.262 4.550 0.004 0.000 0.347 17 Y C -1.051 174.818 175.900 -0.053 0.000 1.019 17 Y CA -1.608 56.469 58.100 -0.038 0.000 1.032 17 Y CB 1.092 39.559 38.460 0.012 0.000 1.284 17 Y HN 0.401 nan 8.280 nan 0.000 0.466 18 V N 2.419 122.373 119.914 0.066 0.000 2.588 18 V HA 0.627 4.750 4.120 0.005 0.000 0.304 18 V C -0.754 175.473 176.094 0.221 0.000 1.042 18 V CA -0.577 61.775 62.300 0.087 0.000 0.877 18 V CB 1.511 33.367 31.823 0.055 0.000 0.996 18 V HN 0.890 nan 8.190 nan 0.000 0.425 19 S N 4.316 120.176 115.700 0.267 0.000 2.532 19 S HA 0.915 5.388 4.470 0.005 0.000 0.299 19 S C -1.087 173.633 174.600 0.199 0.000 1.105 19 S CA -0.363 57.911 58.200 0.124 0.000 1.018 19 S CB 1.109 64.381 63.200 0.119 0.000 1.021 19 S HN 0.860 nan 8.310 nan 0.000 0.483 20 Y N 1.401 121.578 120.300 -0.206 0.000 2.989 20 Y HA 0.861 5.413 4.550 0.004 0.000 0.301 20 Y C -2.102 173.528 175.900 -0.448 0.000 1.694 20 Y CA -1.773 56.262 58.100 -0.108 0.000 1.088 20 Y CB 0.348 38.814 38.460 0.010 0.000 2.191 20 Y HN 0.584 nan 8.280 nan 0.000 0.409 21 W N -0.053 121.323 121.300 0.125 0.000 3.167 21 W HA 0.684 5.347 4.660 0.005 0.000 0.324 21 W C -0.992 175.578 176.519 0.085 0.000 1.230 21 W CA -0.752 56.607 57.345 0.024 0.000 1.184 21 W CB 2.369 31.855 29.460 0.044 0.000 1.414 21 W HN 0.553 nan 8.180 nan 0.000 0.551 22 S N 2.491 118.347 115.700 0.261 0.000 2.672 22 S HA 0.652 5.125 4.470 0.005 0.000 0.291 22 S C -2.732 171.966 174.600 0.163 0.000 1.145 22 S CA -1.582 56.727 58.200 0.182 0.000 1.013 22 S CB 1.124 64.384 63.200 0.100 0.000 1.017 22 S HN 0.058 nan 8.310 nan 0.000 0.487 23 P HA 0.178 nan 4.420 nan 0.000 0.271 23 P C -0.482 176.914 177.300 0.160 0.000 1.233 23 P CA -0.406 62.765 63.100 0.118 0.000 0.789 23 P CB 0.363 32.106 31.700 0.072 0.000 0.951 24 M N 1.629 121.316 119.600 0.146 0.000 2.156 24 M HA 0.178 4.661 4.480 0.005 0.000 0.345 24 M C -0.465 175.877 176.300 0.070 0.000 1.398 24 M CA -0.259 55.129 55.300 0.147 0.000 1.148 24 M CB -0.712 31.970 32.600 0.135 0.000 1.663 24 M HN 0.178 nan 8.290 nan 0.000 0.464 25 L N 7.086 128.326 121.223 0.030 0.000 2.399 25 L HA 0.408 4.751 4.340 0.005 0.000 0.265 25 L C -0.990 175.867 176.870 -0.022 0.000 1.089 25 L CA -1.943 52.888 54.840 -0.016 0.000 0.802 25 L CB 0.133 42.154 42.059 -0.062 0.000 1.180 25 L HN 0.344 nan 8.230 nan 0.000 0.454 26 P HA -0.179 nan 4.420 nan 0.000 0.216 26 P C 0.452 177.739 177.300 -0.021 0.000 1.154 26 P CA 1.392 64.483 63.100 -0.015 0.000 0.865 26 P CB 0.369 32.058 31.700 -0.017 0.000 0.789 27 D N -0.964 119.407 120.400 -0.049 0.000 2.347 27 D HA -0.033 4.610 4.640 0.005 0.000 0.215 27 D C 0.288 176.552 176.300 -0.060 0.000 0.976 27 D CA 0.656 54.623 54.000 -0.054 0.000 0.884 27 D CB -0.517 40.233 40.800 -0.084 0.000 0.915 27 D HN 0.189 nan 8.370 nan 0.000 0.526 28 D N 1.297 121.651 120.400 -0.075 0.000 2.382 28 D HA 0.088 4.731 4.640 0.005 0.000 0.245 28 D C 0.505 176.850 176.300 0.075 0.000 1.120 28 D CA 0.271 54.224 54.000 -0.079 0.000 0.890 28 D CB 0.723 41.488 40.800 -0.059 0.000 1.201 28 D HN -0.027 nan 8.370 nan 0.000 0.433 29 Q N 0.875 120.774 119.800 0.165 0.000 2.257 29 Q HA 0.488 4.831 4.340 0.005 0.000 0.262 29 Q C -0.626 175.538 176.000 0.273 0.000 0.997 29 Q CA -0.985 54.936 55.803 0.196 0.000 0.873 29 Q CB 2.413 31.263 28.738 0.187 0.000 1.312 29 Q HN 0.300 nan 8.270 nan 0.000 0.450 30 L N 1.446 122.780 121.223 0.185 0.000 2.298 30 L HA 0.561 4.904 4.340 0.005 0.000 0.284 30 L C -0.611 176.331 176.870 0.121 0.000 1.013 30 L CA 0.107 55.046 54.840 0.165 0.000 0.824 30 L CB 1.449 43.548 42.059 0.067 0.000 1.221 30 L HN 0.751 nan 8.230 nan 0.000 0.418 31 T N 0.950 115.586 114.554 0.137 0.000 2.887 31 T HA 0.945 5.298 4.350 0.005 0.000 0.292 31 T C -0.376 174.337 174.700 0.022 0.000 1.087 31 T CA -0.218 61.938 62.100 0.094 0.000 1.009 31 T CB 1.631 70.585 68.868 0.143 0.000 1.203 31 T HN 0.779 nan 8.240 nan 0.000 0.518 32 S N -1.155 114.489 115.700 -0.094 0.000 2.618 32 S HA 1.001 5.474 4.470 0.005 0.000 0.277 32 S C -0.111 174.151 174.600 -0.563 0.000 1.138 32 S CA -0.342 57.651 58.200 -0.346 0.000 0.844 32 S CB 1.555 64.639 63.200 -0.193 0.000 1.127 32 S HN 1.783 nan 8.310 nan 0.000 0.474 33 G N -0.387 107.813 108.800 -0.999 0.000 2.435 33 G HA2 0.516 4.479 3.960 0.005 0.000 0.296 33 G HA3 0.516 4.479 3.960 0.005 0.000 0.296 33 G C -2.507 172.187 174.900 -0.344 0.000 1.240 33 G CA -0.569 44.169 45.100 -0.603 0.000 0.872 33 G HN 0.898 nan 8.290 nan 0.000 0.480 34 Y N -0.462 119.806 120.300 -0.053 0.000 2.534 34 Y HA 0.569 5.121 4.550 0.004 0.000 0.345 34 Y C 0.077 175.962 175.900 -0.024 0.000 1.031 34 Y CA -0.726 57.310 58.100 -0.106 0.000 1.022 34 Y CB 2.112 40.386 38.460 -0.310 0.000 1.292 34 Y HN 1.095 nan 8.280 nan 0.000 0.459 35 C N 2.333 121.360 119.300 -0.454 0.000 2.994 35 C HA 0.734 5.197 4.460 0.005 0.000 0.304 35 C C -1.764 172.943 174.990 -0.472 0.000 1.273 35 C CA -0.945 57.961 59.018 -0.187 0.000 1.537 35 C CB 1.566 29.336 27.740 0.050 0.000 2.001 35 C HN 0.876 nan 8.230 nan 0.000 0.471 36 W N 1.197 122.345 121.300 -0.254 0.000 2.957 36 W HA 0.615 5.278 4.660 0.004 0.000 0.336 36 W C -1.797 174.406 176.519 -0.526 0.000 1.087 36 W CA -0.613 56.583 57.345 -0.248 0.000 1.235 36 W CB 2.158 31.551 29.460 -0.111 0.000 1.399 36 W HN 0.621 nan 8.180 nan 0.000 0.480 37 F N 2.140 121.862 119.950 -0.381 0.000 2.507 37 F HA 0.191 4.722 4.527 0.005 0.000 0.328 37 F C -0.032 175.467 175.800 -0.501 0.000 1.136 37 F CA -0.563 57.082 58.000 -0.593 0.000 0.930 37 F CB 1.591 39.866 39.000 -1.209 0.000 1.166 37 F HN 0.014 nan 8.300 nan 0.000 0.436 38 D N 3.028 123.277 120.400 -0.251 0.000 2.454 38 D HA 0.176 4.819 4.640 0.005 0.000 0.247 38 D C -0.003 176.199 176.300 -0.164 0.000 1.129 38 D CA -0.296 53.613 54.000 -0.152 0.000 0.877 38 D CB 0.647 41.443 40.800 -0.006 0.000 1.082 38 D HN 0.375 nan 8.370 nan 0.000 0.537 39 Y N 1.704 122.067 120.300 0.103 0.000 2.457 39 Y HA 0.046 4.599 4.550 0.005 0.000 0.292 39 Y C 2.069 177.990 175.900 0.035 0.000 1.125 39 Y CA 0.479 58.625 58.100 0.076 0.000 1.254 39 Y CB 0.069 38.591 38.460 0.104 0.000 1.012 39 Y HN 0.435 nan 8.280 nan 0.000 0.555 40 E N 0.199 120.492 120.200 0.154 0.000 2.047 40 E HA -0.154 4.199 4.350 0.005 0.000 0.191 40 E C 2.104 178.725 176.600 0.035 0.000 0.987 40 E CA 0.942 57.395 56.400 0.088 0.000 0.799 40 E CB -0.124 29.623 29.700 0.078 0.000 0.752 40 E HN 0.413 nan 8.360 nan 0.000 0.449 41 R N 0.507 121.000 120.500 -0.010 0.000 2.189 41 R HA -0.070 4.273 4.340 0.005 0.000 0.218 41 R C 0.103 176.345 176.300 -0.096 0.000 1.074 41 R CA 0.696 56.751 56.100 -0.076 0.000 0.991 41 R CB 0.024 30.226 30.300 -0.162 0.000 0.883 41 R HN 0.062 nan 8.270 nan 0.000 0.457 42 D N 0.090 120.458 120.400 -0.054 0.000 2.737 42 D HA -0.173 4.470 4.640 0.005 0.000 0.243 42 D C -1.048 175.181 176.300 -0.118 0.000 1.109 42 D CA 0.699 54.694 54.000 -0.008 0.000 0.702 42 D CB -1.017 39.795 40.800 0.020 0.000 1.068 42 D HN 0.297 nan 8.370 nan 0.000 0.432 43 I N -0.063 120.327 120.570 -0.300 0.000 2.802 43 I HA 0.618 4.791 4.170 0.005 0.000 0.298 43 I C -0.524 175.225 176.117 -0.613 0.000 1.176 43 I CA -0.538 60.445 61.300 -0.528 0.000 1.025 43 I CB 1.608 39.083 38.000 -0.874 0.000 1.243 43 I HN 0.416 nan 8.210 nan 0.000 0.424 44 C N 4.662 123.683 119.300 -0.465 0.000 3.080 44 C HA 0.884 5.347 4.460 0.005 0.000 0.307 44 C C -0.800 174.145 174.990 -0.075 0.000 1.311 44 C CA -0.847 57.932 59.018 -0.400 0.000 1.533 44 C CB 1.814 29.159 27.740 -0.658 0.000 1.970 44 C HN 1.021 nan 8.230 nan 0.000 0.467 45 R N 1.060 121.603 120.500 0.071 0.000 2.604 45 R HA 0.845 5.188 4.340 0.005 0.000 0.281 45 R C -2.030 174.433 176.300 0.272 0.000 1.020 45 R CA -0.607 55.629 56.100 0.227 0.000 0.899 45 R CB 1.414 31.851 30.300 0.228 0.000 1.205 45 R HN 0.929 nan 8.270 nan 0.000 0.450 46 I N 3.045 123.762 120.570 0.245 0.000 2.534 46 I HA 0.302 4.475 4.170 0.005 0.000 0.288 46 I C -1.322 174.942 176.117 0.245 0.000 1.077 46 I CA -0.882 60.565 61.300 0.244 0.000 1.051 46 I CB 2.397 40.437 38.000 0.066 0.000 1.234 46 I HN 0.542 nan 8.210 nan 0.000 0.425 47 D N 4.777 125.404 120.400 0.378 0.000 2.408 47 D HA 0.765 5.408 4.640 0.005 0.000 0.243 47 D C -0.080 176.393 176.300 0.290 0.000 1.075 47 D CA 0.052 54.215 54.000 0.272 0.000 0.832 47 D CB 2.175 43.290 40.800 0.525 0.000 1.162 47 D HN 0.810 nan 8.370 nan 0.000 0.515 48 G N 0.618 109.432 108.800 0.022 0.000 2.328 48 G HA2 0.266 4.229 3.960 0.005 0.000 0.295 48 G HA3 0.266 4.229 3.960 0.005 0.000 0.295 48 G C -1.323 173.605 174.900 0.047 0.000 1.413 48 G CA -1.019 44.193 45.100 0.188 0.000 0.817 48 G HN 0.385 nan 8.290 nan 0.000 0.546 49 L N 0.754 122.122 121.223 0.241 0.000 2.513 49 L HA 0.213 4.556 4.340 0.005 0.000 0.272 49 L C 0.342 177.315 176.870 0.172 0.000 1.187 49 L CA -0.251 54.713 54.840 0.207 0.000 0.895 49 L CB 0.277 42.453 42.059 0.194 0.000 1.147 49 L HN 0.483 nan 8.230 nan 0.000 0.483 50 F N 4.505 124.458 119.950 0.005 0.000 2.495 50 F HA 0.147 4.678 4.527 0.006 0.000 0.365 50 F C 0.526 176.457 175.800 0.219 0.000 1.090 50 F CA 0.182 58.221 58.000 0.065 0.000 1.235 50 F CB 0.389 39.387 39.000 -0.003 0.000 1.119 50 F HN 0.450 nan 8.300 nan 0.000 0.562 51 N N 6.939 125.464 118.700 -0.291 0.000 2.480 51 N HA 0.393 5.136 4.740 0.005 0.000 0.289 51 N C -3.027 172.461 175.510 -0.036 0.000 1.073 51 N CA -1.689 51.385 53.050 0.040 0.000 0.885 51 N CB 1.800 40.350 38.487 0.105 0.000 1.421 51 N HN 0.250 nan 8.380 nan 0.000 0.503 52 P HA 0.395 nan 4.420 nan 0.000 0.284 52 P C -0.990 176.633 177.300 0.539 0.000 1.258 52 P CA -0.565 62.766 63.100 0.386 0.000 0.824 52 P CB 1.409 33.272 31.700 0.271 0.000 1.038 53 W N 1.675 123.109 121.300 0.224 0.000 3.042 53 W HA 0.262 4.921 4.660 -0.002 0.000 0.337 53 W C -1.224 175.331 176.519 0.059 0.000 1.086 53 W CA -0.692 56.770 57.345 0.194 0.000 1.236 53 W CB 2.451 32.052 29.460 0.235 0.000 1.381 53 W HN 0.300 nan 8.180 nan 0.000 0.472 54 S N 3.688 119.020 115.700 -0.615 0.000 2.494 54 S HA 0.011 4.484 4.470 0.005 0.000 0.312 54 S C 0.995 175.353 174.600 -0.404 0.000 1.121 54 S CA 0.164 58.111 58.200 -0.423 0.000 1.068 54 S CB 0.560 63.508 63.200 -0.420 0.000 1.141 54 S HN 0.670 nan 8.310 nan 0.000 0.527 55 E N 4.144 124.296 120.200 -0.080 0.000 2.153 55 E HA -0.171 4.182 4.350 0.005 0.000 0.194 55 E C 2.100 178.665 176.600 -0.057 0.000 0.988 55 E CA 0.765 57.174 56.400 0.014 0.000 0.811 55 E CB 0.026 29.799 29.700 0.123 0.000 0.746 55 E HN 0.757 nan 8.360 nan 0.000 0.466 56 R N 0.359 120.814 120.500 -0.076 0.000 2.083 56 R HA -0.169 4.174 4.340 0.005 0.000 0.237 56 R C 1.320 177.562 176.300 -0.097 0.000 1.137 56 R CA 2.095 58.153 56.100 -0.069 0.000 0.951 56 R CB -0.005 30.253 30.300 -0.069 0.000 0.851 56 R HN 0.150 nan 8.270 nan 0.000 0.434 57 D N -1.284 119.016 120.400 -0.167 0.000 2.249 57 D HA -0.070 4.573 4.640 0.005 0.000 0.205 57 D C 1.677 177.874 176.300 -0.173 0.000 0.962 57 D CA 1.690 55.587 54.000 -0.172 0.000 0.860 57 D CB 0.247 40.911 40.800 -0.227 0.000 0.955 57 D HN 0.467 nan 8.370 nan 0.000 0.505 58 T N -4.296 110.114 114.554 -0.239 0.000 3.000 58 T HA 0.342 4.695 4.350 0.005 0.000 0.248 58 T C 1.734 176.375 174.700 -0.098 0.000 1.034 58 T CA 0.753 62.704 62.100 -0.248 0.000 1.060 58 T CB 0.772 69.306 68.868 -0.556 0.000 0.983 58 T HN 0.133 nan 8.240 nan 0.000 0.482 59 G N 1.303 110.076 108.800 -0.045 0.000 2.157 59 G HA2 -0.156 3.807 3.960 0.005 0.000 0.248 59 G HA3 -0.156 3.807 3.960 0.005 0.000 0.248 59 G C -0.042 175.009 174.900 0.251 0.000 0.979 59 G CA 0.504 45.669 45.100 0.108 0.000 0.650 59 G HN 1.143 nan 8.290 nan 0.000 0.529 60 Y N -2.484 117.963 120.300 0.244 0.000 2.705 60 Y HA 0.822 5.375 4.550 0.005 0.000 0.332 60 Y C -0.276 175.850 175.900 0.377 0.000 1.221 60 Y CA -2.085 56.169 58.100 0.256 0.000 1.059 60 Y CB 0.694 39.269 38.460 0.192 0.000 1.298 60 Y HN 0.106 nan 8.280 nan 0.000 0.459 61 R N 1.471 122.267 120.500 0.494 0.000 2.407 61 R HA 0.570 4.913 4.340 0.005 0.000 0.303 61 R C -1.592 174.850 176.300 0.238 0.000 0.981 61 R CA -1.072 55.230 56.100 0.338 0.000 0.905 61 R CB 2.194 32.666 30.300 0.286 0.000 1.099 61 R HN 0.732 nan 8.270 nan 0.000 0.459 62 L N 3.400 124.434 121.223 -0.316 0.000 2.275 62 L HA 0.342 4.685 4.340 0.005 0.000 0.288 62 L C -1.087 175.768 176.870 -0.025 0.000 1.046 62 L CA -0.351 54.277 54.840 -0.354 0.000 0.805 62 L CB 0.773 42.032 42.059 -1.333 0.000 1.193 62 L HN 0.629 nan 8.230 nan 0.000 0.426 63 W N 7.688 128.998 121.300 0.018 0.000 2.390 63 W HA 0.624 5.284 4.660 0.001 0.000 0.312 63 W C -0.887 175.635 176.519 0.006 0.000 1.123 63 W CA -0.796 56.587 57.345 0.063 0.000 1.202 63 W CB 1.138 30.690 29.460 0.154 0.000 1.251 63 W HN 0.619 nan 8.180 nan 0.000 0.511 64 M N 5.894 124.870 119.600 -1.041 0.000 2.501 64 M HA 0.402 4.885 4.480 0.005 0.000 0.293 64 M C -1.419 174.105 176.300 -1.294 0.000 1.192 64 M CA -0.476 54.219 55.300 -1.008 0.000 0.886 64 M CB 2.183 34.516 32.600 -0.445 0.000 1.710 64 M HN 0.340 nan 8.290 nan 0.000 0.457 65 S N 2.878 117.973 115.700 -1.008 0.000 2.552 65 S HA 0.458 4.931 4.470 0.005 0.000 0.314 65 S C -1.364 173.076 174.600 -0.267 0.000 1.099 65 S CA -0.522 57.410 58.200 -0.447 0.000 1.070 65 S CB 1.092 64.213 63.200 -0.131 0.000 0.998 65 S HN 0.814 nan 8.310 nan 0.000 0.474 66 E N 3.958 124.114 120.200 -0.073 0.000 2.187 66 E HA 0.578 4.931 4.350 0.005 0.000 0.268 66 E C -1.537 175.130 176.600 0.111 0.000 0.896 66 E CA -0.811 55.584 56.400 -0.010 0.000 0.766 66 E CB 1.557 31.297 29.700 0.067 0.000 1.142 66 E HN 0.466 nan 8.360 nan 0.000 0.408 67 V N 4.007 124.024 119.914 0.171 0.000 2.313 67 V HA 0.503 4.626 4.120 0.005 0.000 0.278 67 V C 0.308 176.294 176.094 -0.180 0.000 1.017 67 V CA -0.527 61.831 62.300 0.096 0.000 0.823 67 V CB 1.370 33.321 31.823 0.213 0.000 1.010 67 V HN 0.755 nan 8.190 nan 0.000 0.443 68 G N 3.025 111.517 108.800 -0.514 0.000 2.415 68 G HA2 0.321 4.284 3.960 0.005 0.000 0.317 68 G HA3 0.321 4.284 3.960 0.005 0.000 0.317 68 G C -0.338 174.028 174.900 -0.891 0.000 1.152 68 G CA -0.422 43.830 45.100 -1.413 0.000 0.956 68 G HN 0.524 nan 8.290 nan 0.000 0.458 69 N N 2.370 120.767 118.700 -0.505 0.000 2.589 69 N HA 0.321 5.064 4.740 0.005 0.000 0.232 69 N C 1.091 176.643 175.510 0.070 0.000 1.015 69 N CA -0.273 52.666 53.050 -0.185 0.000 0.931 69 N CB 1.572 39.972 38.487 -0.145 0.000 1.150 69 N HN 0.354 nan 8.380 nan 0.000 0.512 70 A N 3.194 126.124 122.820 0.184 0.000 2.066 70 A HA 0.066 4.389 4.320 0.005 0.000 0.218 70 A C 1.970 179.601 177.584 0.078 0.000 1.157 70 A CA 1.368 53.532 52.037 0.212 0.000 0.670 70 A CB -0.278 18.817 19.000 0.157 0.000 0.804 70 A HN 0.668 nan 8.150 nan 0.000 0.453 71 A N 0.372 123.209 122.820 0.029 0.000 1.898 71 A HA -0.054 4.269 4.320 0.005 0.000 0.216 71 A C 2.460 180.048 177.584 0.008 0.000 1.181 71 A CA 2.090 54.130 52.037 0.006 0.000 0.620 71 A CB -0.749 18.239 19.000 -0.019 0.000 0.819 71 A HN 0.945 nan 8.150 nan 0.000 0.442 72 S N -1.963 113.740 115.700 0.005 0.000 2.501 72 S HA 0.352 4.825 4.470 0.005 0.000 0.220 72 S C 1.458 176.078 174.600 0.034 0.000 0.997 72 S CA 1.145 59.350 58.200 0.009 0.000 0.919 72 S CB -0.320 62.876 63.200 -0.007 0.000 0.778 72 S HN 1.963 nan 8.310 nan 0.000 0.523 73 G N 1.524 110.364 108.800 0.067 0.000 2.147 73 G HA2 -0.211 3.752 3.960 0.005 0.000 0.244 73 G HA3 -0.211 3.752 3.960 0.005 0.000 0.244 73 G C -0.051 174.926 174.900 0.129 0.000 1.005 73 G CA 0.024 45.184 45.100 0.100 0.000 0.713 73 G HN 0.556 nan 8.290 nan 0.000 0.515 74 R N -0.511 120.057 120.500 0.112 0.000 2.740 74 R HA 0.734 5.077 4.340 0.005 0.000 0.282 74 R C -0.616 175.708 176.300 0.040 0.000 0.969 74 R CA -0.329 55.827 56.100 0.094 0.000 0.918 74 R CB 1.930 32.262 30.300 0.054 0.000 1.175 74 R HN 0.196 nan 8.270 nan 0.000 0.464 75 T N 0.515 115.103 114.554 0.056 0.000 2.924 75 T HA 0.596 4.949 4.350 0.005 0.000 0.291 75 T C -1.730 173.038 174.700 0.113 0.000 1.045 75 T CA -0.551 61.522 62.100 -0.045 0.000 1.015 75 T CB 1.173 69.994 68.868 -0.078 0.000 1.103 75 T HN 0.564 nan 8.240 nan 0.000 0.496 76 W N 3.271 124.511 121.300 -0.100 0.000 2.998 76 W HA 0.689 5.354 4.660 0.007 0.000 0.335 76 W C -1.677 174.815 176.519 -0.046 0.000 1.110 76 W CA -0.705 56.608 57.345 -0.053 0.000 1.230 76 W CB 1.204 30.633 29.460 -0.051 0.000 1.405 76 W HN 0.589 nan 8.180 nan 0.000 0.493 77 K N 4.540 124.407 120.400 -0.888 0.000 2.471 77 K HA 0.220 4.543 4.320 0.005 0.000 0.252 77 K C -0.953 174.936 176.600 -1.185 0.000 0.938 77 K CA -0.922 54.856 56.287 -0.850 0.000 0.796 77 K CB 2.402 34.658 32.500 -0.406 0.000 1.161 77 K HN 0.515 nan 8.250 nan 0.000 0.425 78 Q N 3.081 122.179 119.800 -1.171 0.000 2.241 78 Q HA 0.301 4.644 4.340 0.005 0.000 0.254 78 Q C -1.253 174.545 176.000 -0.337 0.000 0.917 78 Q CA -0.439 54.976 55.803 -0.647 0.000 0.919 78 Q CB 1.038 29.580 28.738 -0.326 0.000 1.237 78 Q HN 0.422 nan 8.270 nan 0.000 0.434 79 K N 2.272 122.587 120.400 -0.143 0.000 2.482 79 K HA 0.548 4.871 4.320 0.005 0.000 0.251 79 K C -1.647 174.983 176.600 0.050 0.000 0.936 79 K CA -0.697 55.536 56.287 -0.089 0.000 0.791 79 K CB 2.440 34.839 32.500 -0.169 0.000 1.213 79 K HN 0.334 nan 8.250 nan 0.000 0.428 80 V N 1.776 121.796 119.914 0.177 0.000 2.577 80 V HA 0.543 4.666 4.120 0.005 0.000 0.303 80 V C -0.609 175.465 176.094 -0.034 0.000 1.042 80 V CA -0.998 61.344 62.300 0.070 0.000 0.872 80 V CB 1.665 33.587 31.823 0.165 0.000 0.998 80 V HN 0.917 nan 8.190 nan 0.000 0.423 81 A N 4.290 126.932 122.820 -0.298 0.000 2.301 81 A HA 0.777 5.100 4.320 0.005 0.000 0.298 81 A C -1.221 176.152 177.584 -0.353 0.000 1.185 81 A CA -0.195 51.618 52.037 -0.374 0.000 0.830 81 A CB 0.253 18.675 19.000 -0.963 0.000 1.112 81 A HN 0.755 nan 8.150 nan 0.000 0.508 82 Y N 1.391 121.736 120.300 0.074 0.000 2.388 82 Y HA 0.506 5.064 4.550 0.013 0.000 0.328 82 Y C 0.932 176.927 175.900 0.158 0.000 0.963 82 Y CA -0.026 58.128 58.100 0.090 0.000 1.240 82 Y CB 1.972 40.488 38.460 0.093 0.000 1.118 82 Y HN 0.823 nan 8.280 nan 0.000 0.484 83 G N 2.963 111.877 108.800 0.190 0.000 2.400 83 G HA2 0.602 4.565 3.960 0.005 0.000 0.333 83 G HA3 0.602 4.565 3.960 0.005 0.000 0.333 83 G C -0.924 174.066 174.900 0.151 0.000 1.143 83 G CA -1.131 44.087 45.100 0.197 0.000 0.914 83 G HN 0.546 nan 8.290 nan 0.000 0.480 84 R N 0.747 121.331 120.500 0.139 0.000 2.298 84 R HA 0.262 4.605 4.340 0.005 0.000 0.310 84 R C -0.328 176.019 176.300 0.078 0.000 1.068 84 R CA -0.099 56.062 56.100 0.103 0.000 0.957 84 R CB 1.258 31.614 30.300 0.093 0.000 1.003 84 R HN 0.550 nan 8.270 nan 0.000 0.454 85 E N 2.526 122.764 120.200 0.063 0.000 2.155 85 E HA 0.175 4.528 4.350 0.005 0.000 0.264 85 E C -0.827 175.797 176.600 0.040 0.000 0.886 85 E CA -0.989 55.440 56.400 0.047 0.000 0.752 85 E CB 0.893 30.616 29.700 0.039 0.000 1.133 85 E HN 0.208 nan 8.360 nan 0.000 0.414 86 R N 1.973 122.495 120.500 0.035 0.000 2.480 86 R HA 0.142 4.485 4.340 0.005 0.000 0.303 86 R C -0.800 175.515 176.300 0.024 0.000 0.985 86 R CA 0.933 57.051 56.100 0.029 0.000 1.051 86 R CB 0.520 30.836 30.300 0.026 0.000 0.935 86 R HN 0.339 nan 8.270 nan 0.000 0.410 87 T N 1.580 116.147 114.554 0.023 0.000 2.982 87 T HA 0.541 4.894 4.350 0.005 0.000 0.321 87 T C -0.604 174.106 174.700 0.017 0.000 1.229 87 T CA -0.522 61.589 62.100 0.019 0.000 1.044 87 T CB 1.715 70.594 68.868 0.020 0.000 1.184 87 T HN 0.649 nan 8.240 nan 0.000 0.477 92 Q N 2.270 122.095 119.800 0.042 0.000 2.394 92 Q HA 0.456 4.799 4.340 0.005 0.000 0.273 92 Q C -1.148 174.893 176.000 0.068 0.000 1.089 92 Q CA -1.102 54.730 55.803 0.048 0.000 0.812 92 Q CB 2.278 31.040 28.738 0.039 0.000 1.353 92 Q HN 0.523 nan 8.270 nan 0.000 0.438 93 L N 1.229 122.504 121.223 0.086 0.000 2.275 93 L HA 0.353 4.696 4.340 0.005 0.000 0.288 93 L C -0.926 176.021 176.870 0.128 0.000 1.046 93 L CA -0.100 54.821 54.840 0.135 0.000 0.805 93 L CB 0.983 43.148 42.059 0.176 0.000 1.193 93 L HN 0.688 nan 8.230 nan 0.000 0.426 94 C N 4.173 123.530 119.300 0.095 0.000 2.319 94 C HA 0.465 4.928 4.460 0.005 0.000 0.323 94 C C 0.115 175.043 174.990 -0.103 0.000 1.277 94 C CA -1.136 57.893 59.018 0.018 0.000 1.517 94 C CB 0.741 28.479 27.740 -0.002 0.000 2.206 94 C HN 0.759 nan 8.230 nan 0.000 0.486 95 E N 3.567 123.632 120.200 -0.226 0.000 2.383 95 E HA 0.214 4.567 4.350 0.005 0.000 0.264 95 E C -0.528 175.855 176.600 -0.363 0.000 1.050 95 E CA 0.011 56.051 56.400 -0.600 0.000 0.896 95 E CB 0.881 30.245 29.700 -0.560 0.000 0.982 95 E HN 0.822 nan 8.360 nan 0.000 0.424 96 R N 3.804 124.062 120.500 -0.403 0.000 2.569 96 R HA 0.353 4.696 4.340 0.005 0.000 0.293 96 R C -2.747 173.399 176.300 -0.256 0.000 1.186 96 R CA -1.685 54.257 56.100 -0.263 0.000 0.956 96 R CB 1.511 31.670 30.300 -0.235 0.000 1.196 96 R HN 0.326 nan 8.270 nan 0.000 0.444 97 P HA 0.040 nan 4.420 nan 0.000 0.268 97 P C -0.826 176.400 177.300 -0.125 0.000 1.205 97 P CA -0.356 62.670 63.100 -0.122 0.000 0.771 97 P CB 0.578 32.237 31.700 -0.068 0.000 0.858 98 L N 2.596 123.748 121.223 -0.117 0.000 2.376 98 L HA 0.366 4.709 4.340 0.005 0.000 0.267 98 L C 0.479 177.309 176.870 -0.067 0.000 1.035 98 L CA -0.462 54.312 54.840 -0.109 0.000 0.800 98 L CB 0.015 41.995 42.059 -0.131 0.000 1.290 98 L HN 0.291 nan 8.230 nan 0.000 0.462 99 D N 0.475 120.845 120.400 -0.049 0.000 2.443 99 D HA 0.045 4.688 4.640 0.005 0.000 0.239 99 D C -0.466 175.797 176.300 -0.062 0.000 1.136 99 D CA -0.139 53.843 54.000 -0.031 0.000 0.879 99 D CB 0.357 41.149 40.800 -0.013 0.000 1.195 99 D HN 0.304 nan 8.370 nan 0.000 0.443 100 D N 1.098 121.468 120.400 -0.050 0.000 2.478 100 D HA -0.002 4.641 4.640 0.005 0.000 0.234 100 D C 0.439 176.665 176.300 -0.125 0.000 1.154 100 D CA 0.638 54.553 54.000 -0.142 0.000 0.874 100 D CB 0.575 41.393 40.800 0.031 0.000 1.198 100 D HN 0.348 nan 8.370 nan 0.000 0.455 101 E N 0.140 120.207 120.200 -0.223 0.000 2.248 101 E HA 0.438 4.791 4.350 0.005 0.000 0.267 101 E C -1.081 175.475 176.600 -0.074 0.000 0.877 101 E CA -0.721 55.615 56.400 -0.106 0.000 0.759 101 E CB 1.167 30.811 29.700 -0.094 0.000 1.182 101 E HN 0.465 nan 8.360 nan 0.000 0.418 102 T N 0.535 115.105 114.554 0.027 0.000 2.942 102 T HA 0.928 5.282 4.350 0.005 0.000 0.289 102 T C 0.257 174.998 174.700 0.068 0.000 1.044 102 T CA -0.274 61.873 62.100 0.080 0.000 1.023 102 T CB 1.913 70.861 68.868 0.133 0.000 1.123 102 T HN 0.633 nan 8.240 nan 0.000 0.512 103 G N 0.492 109.344 108.800 0.087 0.000 2.340 103 G HA2 0.607 4.570 3.960 0.005 0.000 0.299 103 G HA3 0.607 4.570 3.960 0.005 0.000 0.299 103 G C -3.379 171.590 174.900 0.114 0.000 1.291 103 G CA -1.025 44.128 45.100 0.088 0.000 0.841 103 G HN 0.727 nan 8.290 nan 0.000 0.500 104 P HA 0.525 nan 4.420 nan 0.000 0.274 104 P C -1.430 175.999 177.300 0.215 0.000 1.237 104 P CA -0.118 63.057 63.100 0.126 0.000 0.793 104 P CB 1.026 32.772 31.700 0.076 0.000 0.977 105 F N 0.561 120.508 119.950 -0.005 0.000 2.653 105 F HA 0.513 5.043 4.527 0.005 0.000 0.327 105 F C 0.504 176.276 175.800 -0.047 0.000 1.195 105 F CA -0.616 57.363 58.000 -0.035 0.000 0.993 105 F CB 1.441 40.408 39.000 -0.055 0.000 1.259 105 F HN 0.382 nan 8.300 nan 0.000 0.478 106 A N 3.630 126.168 122.820 -0.469 0.000 1.871 106 A HA 0.255 4.578 4.320 0.005 0.000 0.211 106 A C 0.240 177.623 177.584 -0.335 0.000 1.207 106 A CA 0.909 52.763 52.037 -0.304 0.000 0.620 106 A CB -0.089 18.774 19.000 -0.229 0.000 0.860 106 A HN 0.707 nan 8.150 nan 0.000 0.450 107 E N -1.693 118.155 120.200 -0.586 0.000 2.392 107 E HA 0.481 4.834 4.350 0.005 0.000 0.279 107 E C -1.550 174.761 176.600 -0.483 0.000 0.964 107 E CA -0.867 55.317 56.400 -0.360 0.000 0.777 107 E CB 0.806 30.394 29.700 -0.188 0.000 1.249 107 E HN 0.056 nan 8.360 nan 0.000 0.449 108 L N 3.285 124.473 121.223 -0.059 0.000 2.506 108 L HA 0.041 4.384 4.340 0.005 0.000 0.281 108 L C 0.877 177.833 176.870 0.145 0.000 1.228 108 L CA 0.866 55.802 54.840 0.160 0.000 0.850 108 L CB -0.187 42.115 42.059 0.405 0.000 1.110 108 L HN 0.732 nan 8.230 nan 0.000 0.496 109 F N 2.133 122.387 119.950 0.507 0.000 2.269 109 F HA -0.063 4.467 4.527 0.005 0.000 0.301 109 F C 0.983 176.957 175.800 0.289 0.000 1.082 109 F CA 0.563 58.793 58.000 0.383 0.000 1.360 109 F CB -0.173 39.099 39.000 0.453 0.000 1.041 109 F HN 0.189 nan 8.300 nan 0.000 0.512 110 L N 1.339 122.837 121.223 0.458 0.000 2.462 110 L HA 0.511 4.854 4.340 0.005 0.000 0.255 110 L C -2.833 174.132 176.870 0.159 0.000 1.076 110 L CA -2.730 52.212 54.840 0.169 0.000 0.920 110 L CB 0.389 42.419 42.059 -0.047 0.000 1.214 110 L HN -0.291 nan 8.230 nan 0.000 0.472 111 P HA 0.165 nan 4.420 nan 0.000 0.268 111 P C 0.559 177.659 177.300 -0.332 0.000 1.205 111 P CA 0.017 63.081 63.100 -0.059 0.000 0.771 111 P CB 0.662 32.310 31.700 -0.086 0.000 0.858 112 R N 2.982 122.998 120.500 -0.806 0.000 2.105 112 R HA -0.170 4.173 4.340 0.005 0.000 0.239 112 R C 0.887 176.900 176.300 -0.477 0.000 1.135 112 R CA 1.945 57.456 56.100 -0.981 0.000 0.967 112 R CB -0.252 29.316 30.300 -1.219 0.000 0.861 112 R HN 0.560 nan 8.270 nan 0.000 0.442 113 D N 0.041 120.221 120.400 -0.367 0.000 2.395 113 D HA -0.064 4.579 4.640 0.005 0.000 0.226 113 D C 1.420 177.544 176.300 -0.293 0.000 1.146 113 D CA -0.041 53.786 54.000 -0.289 0.000 0.830 113 D CB 0.229 40.896 40.800 -0.221 0.000 0.958 113 D HN 0.085 nan 8.370 nan 0.000 0.501 114 V N 0.470 120.192 119.914 -0.319 0.000 2.332 114 V HA -0.250 3.873 4.120 0.005 0.000 0.248 114 V C 2.242 178.017 176.094 -0.533 0.000 1.055 114 V CA 1.551 63.624 62.300 -0.378 0.000 1.038 114 V CB -0.288 31.320 31.823 -0.358 0.000 0.651 114 V HN 0.302 nan 8.190 nan 0.000 0.450 115 L N -0.732 120.184 121.223 -0.511 0.000 2.093 115 L HA -0.121 4.222 4.340 0.005 0.000 0.208 115 L C 2.794 179.439 176.870 -0.375 0.000 1.085 115 L CA 1.743 56.276 54.840 -0.512 0.000 0.755 115 L CB -0.661 41.077 42.059 -0.536 0.000 0.904 115 L HN 0.239 nan 8.230 nan 0.000 0.435 116 R N -0.076 120.225 120.500 -0.331 0.000 2.057 116 R HA -0.113 4.230 4.340 0.005 0.000 0.229 116 R C 2.456 178.649 176.300 -0.179 0.000 1.136 116 R CA 1.166 57.123 56.100 -0.238 0.000 0.952 116 R CB -0.266 29.905 30.300 -0.216 0.000 0.848 116 R HN 0.206 nan 8.270 nan 0.000 0.430 117 R N 0.384 120.771 120.500 -0.188 0.000 2.148 117 R HA -0.061 4.282 4.340 0.005 0.000 0.227 117 R C 1.020 177.248 176.300 -0.121 0.000 1.103 117 R CA 0.927 56.944 56.100 -0.139 0.000 0.983 117 R CB 0.138 30.356 30.300 -0.137 0.000 0.874 117 R HN 0.065 nan 8.270 nan 0.000 0.451 118 L N 0.051 121.170 121.223 -0.172 0.000 2.628 118 L HA 0.324 4.667 4.340 0.005 0.000 0.229 118 L C 0.700 177.553 176.870 -0.028 0.000 1.137 118 L CA 0.999 55.776 54.840 -0.105 0.000 0.909 118 L CB 0.401 42.360 42.059 -0.168 0.000 1.137 118 L HN 0.411 nan 8.230 nan 0.000 0.470 119 G N 0.023 108.792 108.800 -0.053 0.000 2.246 119 G HA2 -0.220 3.743 3.960 0.005 0.000 0.273 119 G HA3 -0.220 3.743 3.960 0.005 0.000 0.273 119 G C 0.612 175.557 174.900 0.076 0.000 1.055 119 G CA 0.206 45.310 45.100 0.007 0.000 0.851 119 G HN 0.682 nan 8.290 nan 0.000 0.500 120 A N -0.090 122.774 122.820 0.073 0.000 2.520 120 A HA 0.591 4.914 4.320 0.005 0.000 0.235 120 A C 1.001 178.792 177.584 0.345 0.000 1.065 120 A CA 0.926 53.110 52.037 0.244 0.000 0.764 120 A CB 0.176 19.323 19.000 0.245 0.000 1.002 120 A HN 1.452 nan 8.150 nan 0.000 0.502 121 R N 2.190 122.894 120.500 0.339 0.000 2.589 121 R HA 0.428 4.771 4.340 0.005 0.000 0.293 121 R C -0.368 176.025 176.300 0.154 0.000 0.963 121 R CA -0.722 55.544 56.100 0.277 0.000 0.905 121 R CB 0.956 31.330 30.300 0.122 0.000 1.144 121 R HN 0.818 nan 8.270 nan 0.000 0.459 122 H N 4.190 123.122 119.070 -0.231 0.000 2.955 122 H HA 0.083 4.642 4.556 0.005 0.000 0.290 122 H C 0.721 175.810 175.328 -0.398 0.000 1.047 122 H CA 0.113 55.684 56.048 -0.794 0.000 1.484 122 H CB 0.874 30.089 29.762 -0.911 0.000 1.501 122 H HN 0.777 nan 8.280 nan 0.000 0.521 123 I N 2.090 122.253 120.570 -0.678 0.000 3.883 123 I HA 0.386 4.559 4.170 0.005 0.000 0.326 123 I C 0.858 176.727 176.117 -0.413 0.000 1.283 123 I CA 0.285 61.347 61.300 -0.396 0.000 1.161 123 I CB 0.550 38.392 38.000 -0.263 0.000 1.012 123 I HN 0.713 nan 8.210 nan 0.000 0.421 124 G N 1.272 109.607 108.800 -0.774 0.000 2.373 124 G HA2 0.000 3.963 3.960 0.005 0.000 0.634 124 G HA3 0.000 3.963 3.960 0.005 0.000 0.634 124 G C -1.036 173.638 174.900 -0.377 0.000 1.267 124 G CA -1.032 43.820 45.100 -0.414 0.000 1.008 124 G HN 0.277 nan 8.290 nan 0.000 0.497 125 R N -0.180 120.254 120.500 -0.110 0.000 2.664 125 R HA 0.789 5.132 4.340 0.005 0.000 0.286 125 R C 0.270 176.564 176.300 -0.010 0.000 0.967 125 R CA -0.805 55.277 56.100 -0.029 0.000 0.933 125 R CB 2.202 32.517 30.300 0.025 0.000 1.146 125 R HN 0.845 nan 8.270 nan 0.000 0.468 126 R N 0.881 121.386 120.500 0.008 0.000 2.707 126 R HA 0.306 4.649 4.340 0.005 0.000 0.272 126 R C -1.525 174.740 176.300 -0.058 0.000 1.011 126 R CA -0.644 55.436 56.100 -0.034 0.000 0.893 126 R CB 1.777 32.042 30.300 -0.059 0.000 1.233 126 R HN 0.345 nan 8.270 nan 0.000 0.464 127 V N 3.314 123.184 119.914 -0.073 0.000 2.455 127 V HA 0.330 4.453 4.120 0.005 0.000 0.273 127 V C -0.444 175.579 176.094 -0.118 0.000 1.045 127 V CA -0.269 61.990 62.300 -0.069 0.000 0.976 127 V CB 1.178 32.972 31.823 -0.048 0.000 0.993 127 V HN 0.455 nan 8.190 nan 0.000 0.475 128 V N 6.112 125.963 119.914 -0.106 0.000 2.525 128 V HA 0.417 4.540 4.120 0.005 0.000 0.299 128 V C 0.282 176.342 176.094 -0.056 0.000 1.034 128 V CA -0.758 61.462 62.300 -0.134 0.000 0.863 128 V CB 1.625 33.324 31.823 -0.207 0.000 0.999 128 V HN 0.822 nan 8.190 nan 0.000 0.423 129 L N 4.707 125.903 121.223 -0.045 0.000 3.717 129 L HA -0.251 4.092 4.340 0.005 0.000 0.414 129 L C 1.412 178.276 176.870 -0.010 0.000 1.228 129 L CA 0.753 55.583 54.840 -0.017 0.000 0.918 129 L CB -1.370 40.693 42.059 0.007 0.000 1.865 129 L HN 1.239 nan 8.230 nan 0.000 0.922 130 G N -0.613 108.176 108.800 -0.020 0.000 2.166 130 G HA2 -0.321 3.642 3.960 0.005 0.000 0.260 130 G HA3 -0.321 3.642 3.960 0.005 0.000 0.260 130 G C 0.317 175.214 174.900 -0.005 0.000 0.986 130 G CA 0.830 45.922 45.100 -0.012 0.000 0.683 130 G HN 0.532 nan 8.290 nan 0.000 0.527 131 R N -0.456 120.041 120.500 -0.004 0.000 2.750 131 R HA 0.539 4.882 4.340 0.005 0.000 0.281 131 R C -0.402 175.902 176.300 0.007 0.000 0.972 131 R CA -0.996 55.109 56.100 0.008 0.000 0.912 131 R CB 1.252 31.564 30.300 0.020 0.000 1.187 131 R HN 0.170 nan 8.270 nan 0.000 0.464 132 E N 1.508 121.718 120.200 0.017 0.000 2.351 132 E HA 0.310 4.663 4.350 0.005 0.000 0.266 132 E C -1.355 175.273 176.600 0.047 0.000 1.031 132 E CA 0.097 56.512 56.400 0.024 0.000 0.911 132 E CB 0.867 30.583 29.700 0.027 0.000 0.986 132 E HN 0.596 nan 8.360 nan 0.000 0.446 133 A N 4.846 127.702 122.820 0.059 0.000 2.414 133 A HA 0.417 4.740 4.320 0.005 0.000 0.306 133 A C -1.038 176.626 177.584 0.133 0.000 1.054 133 A CA -0.923 51.182 52.037 0.114 0.000 0.724 133 A CB 1.181 20.264 19.000 0.137 0.000 1.267 133 A HN 0.665 nan 8.150 nan 0.000 0.418 134 D N 1.377 121.866 120.400 0.149 0.000 2.264 134 D HA 0.435 5.078 4.640 0.005 0.000 0.250 134 D C 0.249 176.501 176.300 -0.079 0.000 1.113 134 D CA 0.513 54.535 54.000 0.037 0.000 0.871 134 D CB 1.827 42.738 40.800 0.186 0.000 1.167 134 D HN 0.667 nan 8.370 nan 0.000 0.447 135 G N 1.810 110.373 108.800 -0.394 0.000 2.335 135 G HA2 0.381 4.344 3.960 0.005 0.000 0.316 135 G HA3 0.381 4.344 3.960 0.005 0.000 0.316 135 G C -1.236 173.246 174.900 -0.698 0.000 1.129 135 G CA -0.690 44.056 45.100 -0.589 0.000 0.899 135 G HN 0.421 nan 8.290 nan 0.000 0.448 136 W N 1.906 123.010 121.300 -0.326 0.000 2.424 136 W HA 0.506 5.168 4.660 0.005 0.000 0.318 136 W C 0.427 176.896 176.519 -0.083 0.000 1.016 136 W CA -0.967 56.303 57.345 -0.126 0.000 1.268 136 W CB 1.763 31.204 29.460 -0.032 0.000 1.297 136 W HN 0.407 nan 8.180 nan 0.000 0.428 137 R N 3.944 124.516 120.500 0.120 0.000 2.346 137 R HA 0.530 4.873 4.340 0.005 0.000 0.311 137 R C -1.181 175.219 176.300 0.168 0.000 0.983 137 R CA -0.487 55.628 56.100 0.026 0.000 0.880 137 R CB 0.846 31.105 30.300 -0.068 0.000 1.100 137 R HN 0.528 nan 8.270 nan 0.000 0.453 138 Y N 0.022 120.328 120.300 0.011 0.000 2.588 138 Y HA 0.418 4.971 4.550 0.005 0.000 0.343 138 Y C -1.222 174.679 175.900 0.002 0.000 1.065 138 Y CA -1.372 56.736 58.100 0.014 0.000 1.038 138 Y CB 1.293 39.759 38.460 0.010 0.000 1.297 138 Y HN 0.289 nan 8.280 nan 0.000 0.467 139 Q N 2.217 122.107 119.800 0.150 0.000 2.278 139 Q HA 0.375 4.718 4.340 0.005 0.000 0.257 139 Q C -0.935 175.155 176.000 0.149 0.000 0.928 139 Q CA -0.523 55.321 55.803 0.070 0.000 0.932 139 Q CB 1.695 30.466 28.738 0.055 0.000 1.221 139 Q HN 0.798 nan 8.270 nan 0.000 0.434 140 R N 3.703 124.254 120.500 0.086 0.000 2.248 140 R HA 0.254 4.597 4.340 0.005 0.000 0.337 140 R C -2.162 174.173 176.300 0.058 0.000 1.085 140 R CA -1.636 54.525 56.100 0.101 0.000 0.934 140 R CB 0.080 30.428 30.300 0.080 0.000 1.034 140 R HN 0.238 nan 8.270 nan 0.000 0.465 141 P HA -0.085 nan 4.420 nan 0.000 0.258 141 P C 0.722 178.039 177.300 0.029 0.000 1.172 141 P CA 1.019 64.141 63.100 0.036 0.000 0.762 141 P CB 0.676 32.395 31.700 0.030 0.000 0.764 142 G N 3.178 111.992 108.800 0.022 0.000 2.196 142 G HA2 -0.355 3.608 3.960 0.005 0.000 0.268 142 G HA3 -0.355 3.608 3.960 0.005 0.000 0.268 142 G C 0.938 175.851 174.900 0.021 0.000 0.975 142 G CA 0.804 45.916 45.100 0.019 0.000 0.648 142 G HN 0.550 nan 8.290 nan 0.000 0.538 143 K N -0.849 119.565 120.400 0.024 0.000 2.344 143 K HA 0.506 4.829 4.320 0.005 0.000 0.200 143 K C 1.170 177.780 176.600 0.016 0.000 1.132 143 K CA 0.607 56.909 56.287 0.026 0.000 0.935 143 K CB 1.031 33.553 32.500 0.037 0.000 1.089 143 K HN 1.245 nan 8.250 nan 0.000 0.496 144 G N 1.610 110.413 108.800 0.005 0.000 2.361 144 G HA2 -0.012 3.951 3.960 0.005 0.000 0.331 144 G HA3 -0.012 3.951 3.960 0.005 0.000 0.331 144 G C -3.283 171.585 174.900 -0.053 0.000 1.324 144 G CA -1.119 43.971 45.100 -0.016 0.000 0.984 144 G HN -0.197 nan 8.290 nan 0.000 0.586 145 P HA 0.622 nan 4.420 nan 0.000 0.279 145 P C -0.596 176.556 177.300 -0.248 0.000 1.252 145 P CA -0.234 62.776 63.100 -0.151 0.000 0.811 145 P CB 1.823 33.458 31.700 -0.109 0.000 1.035 146 S N -0.529 114.892 115.700 -0.466 0.000 2.564 146 S HA 0.632 5.105 4.470 0.005 0.000 0.274 146 S C -1.002 173.254 174.600 -0.573 0.000 1.124 146 S CA -0.410 57.447 58.200 -0.572 0.000 0.869 146 S CB 1.648 64.321 63.200 -0.879 0.000 1.105 146 S HN 0.419 nan 8.310 nan 0.000 0.472 147 T N 2.374 116.723 114.554 -0.341 0.000 2.879 147 T HA 0.544 4.897 4.350 0.005 0.000 0.290 147 T C -1.375 173.198 174.700 -0.212 0.000 0.993 147 T CA -0.417 61.508 62.100 -0.292 0.000 0.975 147 T CB 1.236 69.910 68.868 -0.324 0.000 0.981 147 T HN 0.363 nan 8.240 nan 0.000 0.439 148 L N 3.951 125.113 121.223 -0.102 0.000 2.313 148 L HA 0.613 4.956 4.340 0.005 0.000 0.283 148 L C -1.675 175.126 176.870 -0.116 0.000 1.013 148 L CA -0.750 54.095 54.840 0.008 0.000 0.816 148 L CB 0.565 42.724 42.059 0.166 0.000 1.236 148 L HN 0.595 nan 8.230 nan 0.000 0.419 149 Y N 5.650 126.016 120.300 0.111 0.000 2.341 149 Y HA 0.585 5.138 4.550 0.005 0.000 0.340 149 Y C -0.280 175.674 175.900 0.090 0.000 0.997 149 Y CA -0.417 57.737 58.100 0.090 0.000 1.149 149 Y CB 1.155 39.636 38.460 0.036 0.000 1.171 149 Y HN 0.424 nan 8.280 nan 0.000 0.494 150 L N 3.036 124.405 121.223 0.243 0.000 2.334 150 L HA 0.343 4.686 4.340 0.005 0.000 0.276 150 L C 0.040 176.995 176.870 0.141 0.000 1.014 150 L CA -1.100 53.827 54.840 0.145 0.000 0.815 150 L CB 1.412 43.558 42.059 0.144 0.000 1.268 150 L HN 0.592 nan 8.230 nan 0.000 0.428 151 D N 1.535 121.982 120.400 0.078 0.000 2.531 151 D HA -0.021 4.622 4.640 0.005 0.000 0.239 151 D C 0.778 177.128 176.300 0.084 0.000 1.144 151 D CA 0.323 54.364 54.000 0.069 0.000 0.869 151 D CB 1.684 42.508 40.800 0.039 0.000 1.160 151 D HN 0.717 nan 8.370 nan 0.000 0.484 152 A N 3.972 126.845 122.820 0.087 0.000 2.015 152 A HA -0.026 4.297 4.320 0.005 0.000 0.219 152 A C 1.945 179.571 177.584 0.071 0.000 1.163 152 A CA 1.744 53.838 52.037 0.094 0.000 0.646 152 A CB -0.108 18.941 19.000 0.081 0.000 0.806 152 A HN 0.654 nan 8.150 nan 0.000 0.448 153 A N -0.375 122.476 122.820 0.053 0.000 1.901 153 A HA 0.121 4.444 4.320 0.005 0.000 0.210 153 A C 2.375 179.981 177.584 0.036 0.000 1.208 153 A CA 1.664 53.725 52.037 0.041 0.000 0.644 153 A CB -0.550 18.471 19.000 0.034 0.000 0.863 153 A HN 0.871 nan 8.150 nan 0.000 0.454 154 S N -2.183 113.536 115.700 0.033 0.000 2.486 154 S HA 0.380 4.853 4.470 0.005 0.000 0.220 154 S C 1.496 176.102 174.600 0.010 0.000 1.011 154 S CA 1.178 59.392 58.200 0.023 0.000 0.921 154 S CB -0.026 63.188 63.200 0.023 0.000 0.785 154 S HN 1.902 nan 8.310 nan 0.000 0.517 155 G N 1.863 110.671 108.800 0.014 0.000 2.148 155 G HA2 -0.268 3.695 3.960 0.005 0.000 0.254 155 G HA3 -0.268 3.695 3.960 0.005 0.000 0.254 155 G C 0.200 175.053 174.900 -0.079 0.000 0.981 155 G CA 0.501 45.596 45.100 -0.009 0.000 0.670 155 G HN 1.187 nan 8.290 nan 0.000 0.528 156 T N -0.915 113.586 114.554 -0.088 0.000 2.913 156 T HA 0.616 4.969 4.350 0.005 0.000 0.287 156 T C -2.291 172.257 174.700 -0.253 0.000 1.008 156 T CA -1.674 60.302 62.100 -0.208 0.000 1.067 156 T CB 2.285 71.074 68.868 -0.130 0.000 0.996 156 T HN 0.047 nan 8.240 nan 0.000 0.513 157 P HA 0.192 nan 4.420 nan 0.000 0.268 157 P C -0.095 177.173 177.300 -0.053 0.000 1.205 157 P CA -0.437 62.421 63.100 -0.403 0.000 0.771 157 P CB 0.513 31.599 31.700 -1.024 0.000 0.858 158 L N 1.997 123.317 121.223 0.161 0.000 2.663 158 L HA 0.359 4.702 4.340 0.005 0.000 0.218 158 L C 0.623 177.651 176.870 0.262 0.000 1.043 158 L CA 1.155 56.129 54.840 0.223 0.000 0.876 158 L CB -0.234 41.907 42.059 0.136 0.000 1.263 158 L HN 0.349 nan 8.230 nan 0.000 0.486 159 R N 0.046 120.717 120.500 0.285 0.000 2.515 159 R HA 0.443 4.786 4.340 0.005 0.000 0.278 159 R C -1.555 174.898 176.300 0.255 0.000 1.107 159 R CA -0.469 55.739 56.100 0.180 0.000 0.945 159 R CB 1.523 31.889 30.300 0.110 0.000 1.219 159 R HN -0.036 nan 8.270 nan 0.000 0.434 160 M N 4.981 124.670 119.600 0.147 0.000 2.205 160 M HA 0.387 4.870 4.480 0.005 0.000 0.344 160 M C -1.744 174.539 176.300 -0.028 0.000 1.085 160 M CA -0.558 54.812 55.300 0.116 0.000 1.001 160 M CB 1.783 34.494 32.600 0.185 0.000 1.626 160 M HN 0.319 nan 8.290 nan 0.000 0.442 161 V N 4.743 124.641 119.914 -0.027 0.000 2.384 161 V HA 0.522 4.645 4.120 0.005 0.000 0.287 161 V C -0.342 175.671 176.094 -0.135 0.000 1.020 161 V CA -0.583 61.657 62.300 -0.099 0.000 0.850 161 V CB 1.544 33.354 31.823 -0.021 0.000 0.987 161 V HN 0.881 nan 8.190 nan 0.000 0.436 162 T N 4.300 118.754 114.554 -0.166 0.000 2.801 162 T HA 0.721 5.074 4.350 0.005 0.000 0.306 162 T C 0.436 175.072 174.700 -0.107 0.000 1.020 162 T CA 0.400 62.417 62.100 -0.138 0.000 0.948 162 T CB 0.881 69.677 68.868 -0.119 0.000 0.962 162 T HN 1.430 nan 8.240 nan 0.000 0.465 163 G N 3.317 112.062 108.800 -0.092 0.000 2.483 163 G HA2 -0.003 3.960 3.960 0.005 0.000 0.521 163 G HA3 -0.003 3.960 3.960 0.005 0.000 0.521 163 G C -1.428 173.440 174.900 -0.053 0.000 1.278 163 G CA -0.816 44.256 45.100 -0.046 0.000 0.965 163 G HN 0.790 nan 8.290 nan 0.000 0.504 164 D N -0.707 119.680 120.400 -0.022 0.000 2.308 164 D HA 0.576 5.219 4.640 0.005 0.000 0.242 164 D C 1.303 177.605 176.300 0.004 0.000 1.059 164 D CA -0.333 53.657 54.000 -0.017 0.000 0.830 164 D CB 1.287 42.078 40.800 -0.014 0.000 1.161 164 D HN 0.445 nan 8.370 nan 0.000 0.494 165 E N 2.301 122.504 120.200 0.005 0.000 2.209 165 E HA -0.201 4.153 4.350 0.005 0.000 0.196 165 E C 1.495 178.113 176.600 0.031 0.000 0.993 165 E CA 0.887 57.299 56.400 0.020 0.000 0.819 165 E CB 0.032 29.744 29.700 0.020 0.000 0.745 165 E HN 0.583 nan 8.360 nan 0.000 0.477 166 A N 0.686 123.519 122.820 0.022 0.000 2.167 166 A HA -0.071 4.252 4.320 0.005 0.000 0.214 166 A C 2.070 179.669 177.584 0.025 0.000 1.151 166 A CA 1.366 53.416 52.037 0.021 0.000 0.735 166 A CB 0.017 19.025 19.000 0.013 0.000 0.802 166 A HN 0.295 nan 8.150 nan 0.000 0.467 167 S N -2.013 113.705 115.700 0.030 0.000 3.334 167 S HA 0.523 4.996 4.470 0.005 0.000 0.224 167 S C 0.439 175.069 174.600 0.051 0.000 0.959 167 S CA 0.058 58.277 58.200 0.032 0.000 0.815 167 S CB 0.145 63.359 63.200 0.023 0.000 0.861 167 S HN 0.308 nan 8.310 nan 0.000 0.596 168 R N 0.865 121.405 120.500 0.067 0.000 2.572 168 R HA 0.744 5.087 4.340 0.005 0.000 0.273 168 R C -1.974 174.410 176.300 0.140 0.000 1.168 168 R CA 0.453 56.626 56.100 0.120 0.000 1.021 168 R CB 1.531 31.899 30.300 0.113 0.000 1.249 168 R HN 0.705 nan 8.270 nan 0.000 0.423 169 A N 2.250 125.170 122.820 0.167 0.000 2.515 169 A HA 0.679 5.003 4.320 0.005 0.000 0.298 169 A C -1.055 176.481 177.584 -0.080 0.000 1.059 169 A CA -0.426 51.638 52.037 0.045 0.000 0.698 169 A CB 1.636 20.616 19.000 -0.034 0.000 1.289 169 A HN 0.866 nan 8.150 nan 0.000 0.404 170 S N 0.569 115.999 115.700 -0.450 0.000 2.578 170 S HA 0.814 5.287 4.470 0.005 0.000 0.283 170 S C -0.678 173.504 174.600 -0.696 0.000 1.195 170 S CA -0.425 57.133 58.200 -1.070 0.000 1.050 170 S CB 0.783 63.099 63.200 -1.474 0.000 1.012 170 S HN 0.618 nan 8.310 nan 0.000 0.511 171 L N 1.698 122.404 121.223 -0.863 0.000 2.381 171 L HA 0.655 4.998 4.340 0.005 0.000 0.268 171 L C -0.046 176.359 176.870 -0.776 0.000 0.997 171 L CA -0.435 53.929 54.840 -0.792 0.000 0.818 171 L CB 2.100 43.493 42.059 -1.110 0.000 1.310 171 L HN 0.860 nan 8.230 nan 0.000 0.416 172 R N 1.354 121.540 120.500 -0.523 0.000 2.502 172 R HA 0.523 4.866 4.340 0.005 0.000 0.300 172 R C -1.659 174.261 176.300 -0.632 0.000 0.984 172 R CA -0.556 55.243 56.100 -0.502 0.000 0.882 172 R CB 1.244 31.270 30.300 -0.456 0.000 1.180 172 R HN 0.536 nan 8.270 nan 0.000 0.444 173 D N 3.705 123.818 120.400 -0.479 0.000 2.163 173 D HA 0.254 4.897 4.640 0.005 0.000 0.248 173 D C -0.850 175.121 176.300 -0.549 0.000 1.035 173 D CA 0.063 53.834 54.000 -0.382 0.000 0.872 173 D CB 1.031 41.807 40.800 -0.039 0.000 1.183 173 D HN 0.343 nan 8.370 nan 0.000 0.445 174 F N 1.775 121.785 119.950 0.099 0.000 2.451 174 F HA 0.277 4.807 4.527 0.005 0.000 0.367 174 F C -1.532 174.305 175.800 0.061 0.000 1.100 174 F CA -1.873 56.190 58.000 0.104 0.000 1.171 174 F CB 1.657 40.729 39.000 0.119 0.000 1.405 174 F HN 0.128 nan 8.300 nan 0.000 0.482 175 P HA -0.040 nan 4.420 nan 0.000 0.229 175 P C -0.038 177.323 177.300 0.101 0.000 1.160 175 P CA 0.992 64.151 63.100 0.097 0.000 0.777 175 P CB 0.248 31.981 31.700 0.055 0.000 0.814 176 N N -1.579 117.195 118.700 0.124 0.000 2.646 176 N HA 0.088 4.832 4.740 0.005 0.000 0.296 176 N C -0.893 174.694 175.510 0.128 0.000 1.886 176 N CA -0.632 52.485 53.050 0.112 0.000 0.855 176 N CB -0.629 37.922 38.487 0.107 0.000 1.336 176 N HN -0.287 nan 8.380 nan 0.000 0.496 177 V N 0.602 120.600 119.914 0.141 0.000 2.617 177 V HA 0.163 4.286 4.120 0.005 0.000 0.304 177 V C 0.652 176.836 176.094 0.151 0.000 1.040 177 V CA 0.181 62.580 62.300 0.165 0.000 1.149 177 V CB 0.678 32.572 31.823 0.119 0.000 0.914 177 V HN 0.612 nan 8.190 nan 0.000 0.487 178 S N 3.358 119.166 115.700 0.181 0.000 2.482 178 S HA 0.408 4.881 4.470 0.005 0.000 0.303 178 S C 0.309 175.028 174.600 0.199 0.000 1.091 178 S CA -0.757 57.543 58.200 0.168 0.000 1.057 178 S CB 1.508 64.808 63.200 0.167 0.000 1.031 178 S HN 0.805 nan 8.310 nan 0.000 0.485 179 E N 2.498 122.799 120.200 0.168 0.000 2.451 179 E HA 0.268 4.621 4.350 0.005 0.000 0.194 179 E C 0.582 177.274 176.600 0.154 0.000 1.027 179 E CA -0.339 56.169 56.400 0.180 0.000 0.914 179 E CB 0.597 30.387 29.700 0.150 0.000 1.054 179 E HN 0.710 nan 8.360 nan 0.000 0.461 180 A N 2.504 125.411 122.820 0.146 0.000 2.466 180 A HA -0.014 4.309 4.320 0.005 0.000 0.238 180 A C 0.516 178.181 177.584 0.135 0.000 1.074 180 A CA -0.301 51.812 52.037 0.126 0.000 0.774 180 A CB 0.044 19.116 19.000 0.119 0.000 1.015 180 A HN 0.350 nan 8.150 nan 0.000 0.498 181 E N 0.709 120.974 120.200 0.109 0.000 2.502 181 E HA 0.191 4.544 4.350 0.005 0.000 0.261 181 E C -0.996 175.669 176.600 0.110 0.000 0.974 181 E CA 0.245 56.707 56.400 0.103 0.000 0.936 181 E CB 0.149 29.893 29.700 0.074 0.000 0.926 181 E HN 0.412 nan 8.360 nan 0.000 0.459 182 I N 4.315 124.955 120.570 0.116 0.000 2.330 182 I HA 0.246 4.419 4.170 0.005 0.000 0.289 182 I C -2.059 174.059 176.117 0.001 0.000 1.001 182 I CA -2.516 58.828 61.300 0.073 0.000 1.193 182 I CB 1.242 39.318 38.000 0.126 0.000 1.345 182 I HN 0.444 nan 8.210 nan 0.000 0.461 183 P HA 0.088 nan 4.420 nan 0.000 0.269 183 P C 0.109 177.343 177.300 -0.109 0.000 1.215 183 P CA -0.248 62.812 63.100 -0.067 0.000 0.780 183 P CB 0.748 32.398 31.700 -0.084 0.000 0.898 184 D N 1.249 121.620 120.400 -0.049 0.000 2.149 184 D HA -0.175 4.468 4.640 0.005 0.000 0.198 184 D C 1.888 178.130 176.300 -0.097 0.000 0.990 184 D CA 1.834 55.821 54.000 -0.021 0.000 0.839 184 D CB -0.590 40.200 40.800 -0.017 0.000 0.948 184 D HN 0.387 nan 8.370 nan 0.000 0.460 185 A N 0.575 123.308 122.820 -0.145 0.000 1.978 185 A HA -0.154 4.169 4.320 0.005 0.000 0.220 185 A C 2.507 179.909 177.584 -0.303 0.000 1.170 185 A CA 1.042 52.969 52.037 -0.184 0.000 0.636 185 A CB -0.668 18.241 19.000 -0.151 0.000 0.810 185 A HN 0.161 nan 8.150 nan 0.000 0.448 186 V N -1.527 118.098 119.914 -0.481 0.000 2.392 186 V HA -0.234 3.889 4.120 0.005 0.000 0.249 186 V C 1.713 177.311 176.094 -0.827 0.000 1.059 186 V CA 1.818 63.599 62.300 -0.865 0.000 1.051 186 V CB -0.839 30.154 31.823 -1.383 0.000 0.658 186 V HN 0.597 nan 8.190 nan 0.000 0.455 187 F N -0.200 119.559 119.950 -0.320 0.000 2.660 187 F HA 0.466 4.996 4.527 0.004 0.000 0.302 187 F C 1.874 177.523 175.800 -0.251 0.000 1.103 187 F CA -0.062 57.779 58.000 -0.266 0.000 1.340 187 F CB -0.928 37.943 39.000 -0.215 0.000 1.048 187 F HN 0.029 nan 8.300 nan 0.000 0.551 188 A N 0.825 123.555 122.820 -0.151 0.000 2.019 188 A HA 0.215 4.538 4.320 0.005 0.000 0.219 188 A C 1.874 179.243 177.584 -0.358 0.000 1.164 188 A CA 0.986 52.898 52.037 -0.209 0.000 0.644 188 A CB -0.877 17.995 19.000 -0.215 0.000 0.805 188 A HN 0.754 nan 8.150 nan 0.000 0.449 189 A N -1.753 120.763 122.820 -0.507 0.000 2.815 189 A HA -0.118 4.205 4.320 0.005 0.000 0.292 189 A C 0.181 176.726 177.584 -1.732 0.000 1.457 189 A CA 1.576 52.978 52.037 -1.057 0.000 0.735 189 A CB -2.103 16.559 19.000 -0.563 0.000 1.056 189 A HN 1.093 nan 8.150 nan 0.000 0.474 190 K N -0.308 119.289 120.400 -1.339 0.000 2.557 190 K HA 0.537 4.860 4.320 0.005 0.000 0.261 190 K C 0.309 176.754 176.600 -0.258 0.000 0.932 190 K CA -0.816 55.014 56.287 -0.761 0.000 0.829 190 K CB 1.288 33.553 32.500 -0.391 0.000 1.358 190 K HN 0.563 nan 8.250 nan 0.000 0.430 191 R N 0.000 120.593 120.500 0.155 0.000 2.786 191 R HA 0.000 4.343 4.340 0.005 0.000 0.208 191 R CA 0.000 56.257 56.100 0.261 0.000 0.921 191 R CB 0.000 30.451 30.300 0.252 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535