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 1jre_1_I DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.007 0.000 1.109 12 T CA 0.000 62.103 62.100 0.005 0.000 1.349 12 T CB 0.000 68.869 68.868 0.002 0.000 0.612 13 N N 4.001 122.707 118.700 0.010 0.000 2.415 13 N HA 0.215 4.955 4.740 0.001 0.000 0.250 13 N C 0.323 175.844 175.510 0.018 0.000 1.127 13 N CA -0.306 52.752 53.050 0.014 0.000 0.945 13 N CB 0.447 38.943 38.487 0.014 0.000 1.196 13 N HN 0.560 nan 8.380 nan 0.000 0.499 14 L N 3.022 124.255 121.223 0.017 0.000 2.714 14 L HA -0.172 4.168 4.340 0.001 0.000 0.301 14 L C 0.905 177.796 176.870 0.035 0.000 1.248 14 L CA 0.234 55.085 54.840 0.019 0.000 0.885 14 L CB 0.010 42.078 42.059 0.015 0.000 1.143 14 L HN 0.290 nan 8.230 nan 0.000 0.500 15 L N 2.830 124.070 121.223 0.028 0.000 2.464 15 L HA 0.118 4.459 4.340 0.001 0.000 0.264 15 L C 0.128 177.040 176.870 0.070 0.000 1.199 15 L CA 0.043 54.912 54.840 0.049 0.000 0.818 15 L CB 0.149 42.223 42.059 0.025 0.000 1.102 15 L HN 0.455 nan 8.230 nan 0.000 0.473 16 Y N 1.268 121.566 120.300 -0.004 0.000 2.411 16 Y HA 0.327 4.878 4.550 0.001 0.000 0.333 16 Y C 0.293 176.191 175.900 -0.004 0.000 1.186 16 Y CA 0.101 58.199 58.100 -0.004 0.000 1.381 16 Y CB 0.966 39.424 38.460 -0.003 0.000 1.273 16 Y HN 0.623 nan 8.280 nan 0.000 0.546 17 T N 5.889 119.814 114.554 -1.049 0.000 3.047 17 T HA 0.310 4.660 4.350 0.001 0.000 0.340 17 T C 0.104 174.309 174.700 -0.826 0.000 1.421 17 T CA -0.818 60.784 62.100 -0.830 0.000 1.090 17 T CB 0.956 69.622 68.868 -0.337 0.000 1.292 17 T HN 0.803 nan 8.240 nan 0.000 0.480 18 R N 1.873 122.047 120.500 -0.544 0.000 2.339 18 R HA 0.088 4.429 4.340 0.001 0.000 0.199 18 R C 0.853 177.067 176.300 -0.143 0.000 1.018 18 R CA -0.091 55.864 56.100 -0.241 0.000 1.036 18 R CB -0.099 30.138 30.300 -0.105 0.000 0.899 18 R HN 0.391 nan 8.270 nan 0.000 0.473 19 N N 1.788 120.388 118.700 -0.166 0.000 2.434 19 N HA -0.096 4.644 4.740 0.001 0.000 0.268 19 N C 0.066 175.537 175.510 -0.065 0.000 1.256 19 N CA 0.423 53.414 53.050 -0.098 0.000 0.914 19 N CB 1.014 39.443 38.487 -0.098 0.000 1.088 19 N HN -0.005 nan 8.380 nan 0.000 0.478 20 D N 2.082 122.458 120.400 -0.040 0.000 2.311 20 D HA -0.081 4.560 4.640 0.001 0.000 0.212 20 D C 0.280 176.569 176.300 -0.017 0.000 0.972 20 D CA 0.584 54.572 54.000 -0.021 0.000 0.887 20 D CB 0.301 41.092 40.800 -0.016 0.000 0.915 20 D HN 0.279 nan 8.370 nan 0.000 0.497 21 V N 1.041 120.941 119.914 -0.024 0.000 2.763 21 V HA -0.026 4.095 4.120 0.001 0.000 0.306 21 V C 0.796 176.883 176.094 -0.012 0.000 1.059 21 V CA -0.247 62.041 62.300 -0.019 0.000 1.138 21 V CB 1.024 32.833 31.823 -0.024 0.000 0.940 21 V HN 0.254 nan 8.190 nan 0.000 0.489 22 S N 2.296 117.992 115.700 -0.007 0.000 2.562 22 S HA 0.055 4.526 4.470 0.001 0.000 0.281 22 S C 0.684 175.284 174.600 -0.001 0.000 1.333 22 S CA -0.376 57.824 58.200 -0.001 0.000 1.052 22 S CB 0.633 63.833 63.200 -0.001 0.000 0.884 22 S HN 0.729 nan 8.310 nan 0.000 0.506 23 D N 2.332 122.735 120.400 0.006 0.000 2.172 23 D HA -0.143 4.498 4.640 0.001 0.000 0.196 23 D C 1.981 178.282 176.300 0.002 0.000 0.999 23 D CA 1.784 55.788 54.000 0.007 0.000 0.856 23 D CB -0.358 40.450 40.800 0.014 0.000 0.934 23 D HN 0.603 nan 8.370 nan 0.000 0.453 24 S N -0.047 115.654 115.700 0.001 0.000 2.351 24 S HA -0.257 4.214 4.470 0.001 0.000 0.220 24 S C 1.956 176.554 174.600 -0.004 0.000 1.035 24 S CA 1.645 59.845 58.200 -0.001 0.000 1.031 24 S CB -0.239 62.961 63.200 -0.001 0.000 0.928 24 S HN 0.147 nan 8.310 nan 0.000 0.433 25 E N 0.958 121.155 120.200 -0.006 0.000 2.077 25 E HA -0.104 4.246 4.350 0.001 0.000 0.193 25 E C 2.061 178.653 176.600 -0.012 0.000 0.989 25 E CA 1.506 57.900 56.400 -0.010 0.000 0.800 25 E CB -0.218 29.475 29.700 -0.011 0.000 0.746 25 E HN 0.571 nan 8.360 nan 0.000 0.452 26 K N 0.282 120.675 120.400 -0.012 0.000 2.001 26 K HA -0.183 4.137 4.320 0.001 0.000 0.214 26 K C 2.250 178.843 176.600 -0.013 0.000 1.050 26 K CA 1.918 58.196 56.287 -0.015 0.000 0.934 26 K CB -0.213 32.278 32.500 -0.014 0.000 0.718 26 K HN 0.035 nan 8.250 nan 0.000 0.443 27 K N 0.413 120.808 120.400 -0.008 0.000 2.113 27 K HA -0.179 4.141 4.320 0.001 0.000 0.208 27 K C 2.230 178.825 176.600 -0.008 0.000 1.047 27 K CA 1.395 57.678 56.287 -0.006 0.000 0.928 27 K CB -0.213 32.285 32.500 -0.002 0.000 0.716 27 K HN 0.196 nan 8.250 nan 0.000 0.446 28 A N 0.919 123.734 122.820 -0.009 0.000 1.877 28 A HA -0.153 4.167 4.320 0.001 0.000 0.216 28 A C 2.263 179.839 177.584 -0.013 0.000 1.186 28 A CA 2.043 54.074 52.037 -0.010 0.000 0.620 28 A CB -0.926 18.069 19.000 -0.010 0.000 0.822 28 A HN 0.255 nan 8.150 nan 0.000 0.443 29 T N -0.182 114.361 114.554 -0.017 0.000 2.737 29 T HA -0.109 4.242 4.350 0.001 0.000 0.265 29 T C 1.889 176.575 174.700 -0.024 0.000 1.038 29 T CA 1.535 63.622 62.100 -0.022 0.000 1.144 29 T CB -0.525 68.328 68.868 -0.025 0.000 0.866 29 T HN 0.143 nan 8.240 nan 0.000 0.434 30 V N 1.822 121.724 119.914 -0.021 0.000 2.380 30 V HA -0.182 3.938 4.120 0.001 0.000 0.251 30 V C 2.676 178.759 176.094 -0.018 0.000 1.063 30 V CA 1.734 64.022 62.300 -0.021 0.000 1.055 30 V CB -0.542 31.271 31.823 -0.016 0.000 0.657 30 V HN 0.473 nan 8.190 nan 0.000 0.455 31 E N 0.052 120.243 120.200 -0.014 0.000 2.072 31 E HA -0.177 4.174 4.350 0.001 0.000 0.190 31 E C 2.150 178.743 176.600 -0.012 0.000 0.982 31 E CA 1.126 57.520 56.400 -0.010 0.000 0.803 31 E CB -0.131 29.566 29.700 -0.006 0.000 0.755 31 E HN 0.486 nan 8.360 nan 0.000 0.453 32 L N 0.802 122.016 121.223 -0.016 0.000 2.083 32 L HA -0.148 4.192 4.340 0.001 0.000 0.209 32 L C 2.197 179.052 176.870 -0.026 0.000 1.083 32 L CA 1.256 56.085 54.840 -0.017 0.000 0.752 32 L CB -0.711 41.336 42.059 -0.021 0.000 0.899 32 L HN 0.104 nan 8.230 nan 0.000 0.433 33 L N 0.101 121.302 121.223 -0.036 0.000 1.988 33 L HA -0.154 4.187 4.340 0.001 0.000 0.207 33 L C 2.425 179.266 176.870 -0.048 0.000 1.071 33 L CA 1.568 56.374 54.840 -0.056 0.000 0.744 33 L CB -1.514 40.510 42.059 -0.058 0.000 0.893 33 L HN 0.366 nan 8.230 nan 0.000 0.433 34 N N -0.461 118.221 118.700 -0.029 0.000 2.258 34 N HA -0.204 4.536 4.740 0.001 0.000 0.187 34 N C 1.977 177.486 175.510 -0.002 0.000 1.012 34 N CA 0.928 53.968 53.050 -0.016 0.000 0.870 34 N CB -0.111 38.370 38.487 -0.009 0.000 0.977 34 N HN 0.332 nan 8.380 nan 0.000 0.434 35 R N 0.683 121.183 120.500 0.000 0.000 2.070 35 R HA -0.068 4.273 4.340 0.001 0.000 0.233 35 R C 2.119 178.443 176.300 0.041 0.000 1.137 35 R CA 1.141 57.252 56.100 0.017 0.000 0.945 35 R CB -0.014 30.294 30.300 0.013 0.000 0.845 35 R HN 0.277 nan 8.270 nan 0.000 0.430 36 Q N 0.053 119.870 119.800 0.030 0.000 2.084 36 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 36 Q C 2.301 178.359 176.000 0.097 0.000 0.978 36 Q CA 1.229 57.080 55.803 0.079 0.000 0.844 36 Q CB -0.431 28.267 28.738 -0.067 0.000 0.898 36 Q HN 0.207 nan 8.270 nan 0.000 0.426 37 V N 1.604 121.507 119.914 -0.017 0.000 2.282 37 V HA -0.276 3.845 4.120 0.001 0.000 0.249 37 V C 2.368 178.509 176.094 0.078 0.000 1.057 37 V CA 1.704 64.001 62.300 -0.004 0.000 1.032 37 V CB -0.596 31.212 31.823 -0.025 0.000 0.645 37 V HN 0.286 nan 8.190 nan 0.000 0.447 38 I N -0.656 119.953 120.570 0.065 0.000 2.252 38 I HA -0.292 3.878 4.170 0.001 0.000 0.245 38 I C 2.633 178.799 176.117 0.081 0.000 1.102 38 I CA 1.762 63.099 61.300 0.061 0.000 1.385 38 I CB -0.379 37.645 38.000 0.041 0.000 1.064 38 I HN 0.389 nan 8.210 nan 0.000 0.414 39 Q N 0.554 120.423 119.800 0.115 0.000 2.084 39 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 39 Q C 2.196 178.236 176.000 0.068 0.000 0.978 39 Q CA 1.836 57.692 55.803 0.088 0.000 0.844 39 Q CB 0.013 28.819 28.738 0.114 0.000 0.898 39 Q HN 0.336 nan 8.270 nan 0.000 0.426 40 F N 0.271 120.186 119.950 -0.058 0.000 2.128 40 F HA -0.103 4.424 4.527 0.001 0.000 0.295 40 F C 2.049 177.819 175.800 -0.051 0.000 1.100 40 F CA 0.815 58.777 58.000 -0.064 0.000 1.260 40 F CB -0.294 38.686 39.000 -0.032 0.000 1.009 40 F HN 0.071 nan 8.300 nan 0.000 0.476 41 I N -0.029 120.640 120.570 0.165 0.000 2.151 41 I HA -0.342 3.828 4.170 0.001 0.000 0.243 41 I C 2.212 178.345 176.117 0.027 0.000 1.080 41 I CA 2.012 63.360 61.300 0.080 0.000 1.339 41 I CB -0.477 37.561 38.000 0.063 0.000 1.039 41 I HN 0.104 nan 8.210 nan 0.000 0.409 42 D N 0.788 121.197 120.400 0.016 0.000 2.117 42 D HA -0.182 4.459 4.640 0.001 0.000 0.197 42 D C 2.187 178.452 176.300 -0.059 0.000 0.987 42 D CA 0.874 54.868 54.000 -0.010 0.000 0.829 42 D CB -0.036 40.765 40.800 0.001 0.000 0.961 42 D HN 0.121 nan 8.370 nan 0.000 0.460 43 L N 0.488 121.643 121.223 -0.115 0.000 2.131 43 L HA -0.138 4.203 4.340 0.001 0.000 0.210 43 L C 2.109 178.870 176.870 -0.182 0.000 1.092 43 L CA 2.083 56.790 54.840 -0.223 0.000 0.759 43 L CB -1.010 40.785 42.059 -0.440 0.000 0.903 43 L HN 0.222 nan 8.230 nan 0.000 0.435 44 S N -0.595 115.038 115.700 -0.111 0.000 2.371 44 S HA -0.149 4.322 4.470 0.001 0.000 0.224 44 S C 2.071 176.602 174.600 -0.114 0.000 1.029 44 S CA 0.681 58.835 58.200 -0.076 0.000 0.978 44 S CB -0.678 62.512 63.200 -0.017 0.000 0.833 44 S HN 0.461 nan 8.310 nan 0.000 0.466 45 L N 0.826 121.995 121.223 -0.091 0.000 2.079 45 L HA -0.045 4.296 4.340 0.001 0.000 0.210 45 L C 2.590 179.359 176.870 -0.169 0.000 1.081 45 L CA 1.330 56.109 54.840 -0.102 0.000 0.752 45 L CB -0.607 41.434 42.059 -0.030 0.000 0.896 45 L HN 0.337 nan 8.230 nan 0.000 0.433 46 I N -0.803 119.666 120.570 -0.167 0.000 2.252 46 I HA -0.248 3.922 4.170 0.001 0.000 0.245 46 I C 2.446 178.343 176.117 -0.367 0.000 1.102 46 I CA 1.397 62.526 61.300 -0.285 0.000 1.385 46 I CB -0.492 37.376 38.000 -0.219 0.000 1.064 46 I HN 0.231 nan 8.210 nan 0.000 0.414 47 T N 0.298 114.726 114.554 -0.210 0.000 2.759 47 T HA -0.234 4.117 4.350 0.001 0.000 0.269 47 T C 1.931 176.439 174.700 -0.321 0.000 1.042 47 T CA 1.388 63.393 62.100 -0.158 0.000 1.140 47 T CB -0.160 68.704 68.868 -0.006 0.000 0.864 47 T HN 0.264 nan 8.240 nan 0.000 0.455 48 K N 0.399 120.529 120.400 -0.450 0.000 2.103 48 K HA -0.076 4.245 4.320 0.001 0.000 0.204 48 K C 2.518 178.561 176.600 -0.929 0.000 1.052 48 K CA 0.824 56.628 56.287 -0.806 0.000 0.945 48 K CB -0.033 31.922 32.500 -0.909 0.000 0.722 48 K HN 0.100 nan 8.250 nan 0.000 0.443 49 Q N 0.631 120.106 119.800 -0.541 0.000 2.030 49 Q HA -0.132 4.209 4.340 0.001 0.000 0.204 49 Q C 1.729 177.660 176.000 -0.114 0.000 0.986 49 Q CA 2.268 57.960 55.803 -0.185 0.000 0.843 49 Q CB -0.414 28.250 28.738 -0.122 0.000 0.904 49 Q HN 0.344 nan 8.270 nan 0.000 0.420 50 A N -0.650 121.998 122.820 -0.287 0.000 1.902 50 A HA -0.219 4.102 4.320 0.001 0.000 0.217 50 A C 2.008 179.423 177.584 -0.282 0.000 1.181 50 A CA 1.820 53.666 52.037 -0.319 0.000 0.623 50 A CB -1.138 17.747 19.000 -0.191 0.000 0.818 50 A HN 0.719 nan 8.150 nan 0.000 0.443 51 H N -1.457 117.424 119.070 -0.315 0.000 2.289 51 H HA -0.224 4.332 4.556 0.001 0.000 0.296 51 H C 1.843 177.235 175.328 0.108 0.000 1.091 51 H CA 2.578 58.480 56.048 -0.244 0.000 1.274 51 H CB -0.262 29.199 29.762 -0.502 0.000 1.364 51 H HN 0.614 nan 8.280 nan 0.000 0.490 52 W N 0.747 122.045 121.300 -0.003 0.000 2.379 52 W HA -0.010 4.650 4.660 0.000 0.000 0.307 52 W C 1.248 177.794 176.519 0.045 0.000 1.200 52 W CA 0.776 58.127 57.345 0.011 0.000 1.297 52 W CB -0.828 28.675 29.460 0.071 0.000 1.140 52 W HN 0.331 nan 8.180 nan 0.000 0.507 53 N N 0.563 119.441 118.700 0.297 0.000 2.346 53 N HA 0.061 4.802 4.740 0.001 0.000 0.225 53 N C 0.283 175.943 175.510 0.250 0.000 1.144 53 N CA 0.265 53.481 53.050 0.277 0.000 0.837 53 N CB -0.245 38.459 38.487 0.362 0.000 1.069 53 N HN 0.245 nan 8.380 nan 0.000 0.487 54 M N -0.624 119.063 119.600 0.144 0.000 2.528 54 M HA 0.574 5.055 4.480 0.001 0.000 0.318 54 M C -0.405 176.034 176.300 0.232 0.000 1.195 54 M CA -0.487 54.951 55.300 0.230 0.000 1.000 54 M CB 1.866 34.555 32.600 0.147 0.000 1.615 54 M HN -0.228 nan 8.290 nan 0.000 0.469 55 R N 0.145 120.763 120.500 0.198 0.000 2.716 55 R HA 0.874 5.215 4.340 0.001 0.000 0.271 55 R C -0.722 175.626 176.300 0.079 0.000 1.028 55 R CA -0.405 55.679 56.100 -0.028 0.000 0.883 55 R CB 2.185 32.423 30.300 -0.103 0.000 1.250 55 R HN 1.198 nan 8.270 nan 0.000 0.465 56 G N 0.188 109.000 108.800 0.019 0.000 2.362 56 G HA2 0.243 4.204 3.960 0.001 0.000 0.517 56 G HA3 0.243 4.204 3.960 0.001 0.000 0.517 56 G C -1.147 173.808 174.900 0.092 0.000 1.256 56 G CA -0.583 44.552 45.100 0.058 0.000 1.027 56 G HN 0.775 nan 8.290 nan 0.000 0.491 57 A N -0.212 122.651 122.820 0.070 0.000 2.540 57 A HA 0.508 4.829 4.320 0.001 0.000 0.239 57 A C 1.284 178.917 177.584 0.081 0.000 1.061 57 A CA 1.730 53.804 52.037 0.063 0.000 0.758 57 A CB -0.208 18.816 19.000 0.040 0.000 0.991 57 A HN 2.624 nan 8.150 nan 0.000 0.502 58 N N 0.007 118.747 118.700 0.067 0.000 2.735 58 N HA -0.245 4.496 4.740 0.001 0.000 0.248 58 N C -0.058 175.485 175.510 0.054 0.000 1.083 58 N CA 1.449 54.521 53.050 0.036 0.000 0.703 58 N CB -1.841 36.645 38.487 -0.001 0.000 1.005 58 N HN 0.783 nan 8.380 nan 0.000 0.550 59 F N 0.500 120.437 119.950 -0.022 0.000 2.022 59 F HA -0.046 4.482 4.527 0.001 0.000 0.293 59 F C 2.119 177.910 175.800 -0.014 0.000 1.142 59 F CA 1.679 59.666 58.000 -0.022 0.000 1.177 59 F CB -0.653 38.319 39.000 -0.047 0.000 0.982 59 F HN 0.177 nan 8.300 nan 0.000 0.473 60 I N 1.446 121.811 120.570 -0.340 0.000 2.113 60 I HA -0.340 3.831 4.170 0.001 0.000 0.242 60 I C 2.439 178.366 176.117 -0.316 0.000 1.057 60 I CA 1.895 62.932 61.300 -0.439 0.000 1.314 60 I CB -1.261 36.705 38.000 -0.056 0.000 1.022 60 I HN 0.339 nan 8.210 nan 0.000 0.408 61 A N -0.735 121.964 122.820 -0.202 0.000 1.877 61 A HA -0.158 4.163 4.320 0.001 0.000 0.216 61 A C 2.382 179.818 177.584 -0.247 0.000 1.186 61 A CA 2.223 54.143 52.037 -0.195 0.000 0.620 61 A CB -1.239 17.668 19.000 -0.156 0.000 0.822 61 A HN 0.343 nan 8.150 nan 0.000 0.443 62 V N -0.559 119.214 119.914 -0.236 0.000 2.453 62 V HA -0.235 3.886 4.120 0.001 0.000 0.247 62 V C 2.422 178.356 176.094 -0.267 0.000 1.048 62 V CA 2.359 64.518 62.300 -0.236 0.000 1.049 62 V CB -1.006 30.734 31.823 -0.137 0.000 0.672 62 V HN 0.854 nan 8.190 nan 0.000 0.457 63 H N 1.025 119.823 119.070 -0.454 0.000 2.290 63 H HA -0.191 4.366 4.556 0.001 0.000 0.298 63 H C 2.263 177.485 175.328 -0.176 0.000 1.087 63 H CA 2.440 58.232 56.048 -0.427 0.000 1.291 63 H CB 0.020 29.181 29.762 -1.002 0.000 1.369 63 H HN 0.527 nan 8.280 nan 0.000 0.492 64 E N -0.253 119.791 120.200 -0.260 0.000 2.107 64 E HA -0.150 4.201 4.350 0.001 0.000 0.191 64 E C 2.357 178.716 176.600 -0.400 0.000 0.982 64 E CA 0.871 57.105 56.400 -0.277 0.000 0.809 64 E CB -0.106 29.491 29.700 -0.171 0.000 0.756 64 E HN 0.547 nan 8.360 nan 0.000 0.459 65 M N 0.933 120.260 119.600 -0.456 0.000 2.108 65 M HA -0.185 4.296 4.480 0.001 0.000 0.261 65 M C 1.971 177.634 176.300 -1.062 0.000 1.066 65 M CA 1.468 56.360 55.300 -0.679 0.000 1.107 65 M CB 0.024 32.242 32.600 -0.637 0.000 1.356 65 M HN 0.113 nan 8.290 nan 0.000 0.406 66 L N -0.413 120.322 121.223 -0.814 0.000 2.141 66 L HA -0.227 4.113 4.340 0.001 0.000 0.209 66 L C 2.323 178.798 176.870 -0.658 0.000 1.094 66 L CA 1.154 55.542 54.840 -0.752 0.000 0.763 66 L CB -1.087 40.730 42.059 -0.403 0.000 0.908 66 L HN 0.414 nan 8.230 nan 0.000 0.437 67 D N 0.477 120.469 120.400 -0.680 0.000 2.123 67 D HA -0.167 4.473 4.640 0.001 0.000 0.196 67 D C 2.029 178.093 176.300 -0.395 0.000 0.992 67 D CA 1.602 55.235 54.000 -0.612 0.000 0.833 67 D CB 0.116 40.590 40.800 -0.544 0.000 0.954 67 D HN 0.321 nan 8.370 nan 0.000 0.455 68 G N 0.022 108.574 108.800 -0.413 0.000 2.446 68 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 68 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 68 G C 1.499 176.317 174.900 -0.137 0.000 1.168 68 G CA 0.529 45.475 45.100 -0.257 0.000 0.771 68 G HN 0.202 nan 8.290 nan 0.000 0.551 69 F N 0.913 120.617 119.950 -0.411 0.000 2.095 69 F HA -0.002 4.526 4.527 0.001 0.000 0.298 69 F C 2.634 178.334 175.800 -0.167 0.000 1.104 69 F CA 0.960 58.623 58.000 -0.561 0.000 1.232 69 F CB -1.075 37.555 39.000 -0.617 0.000 0.987 69 F HN 0.086 nan 8.300 nan 0.000 0.475 70 R N 0.085 120.597 120.500 0.020 0.000 2.096 70 R HA -0.189 4.152 4.340 0.001 0.000 0.240 70 R C 2.129 178.453 176.300 0.040 0.000 1.139 70 R CA 2.282 58.379 56.100 -0.005 0.000 0.952 70 R CB -0.613 29.602 30.300 -0.141 0.000 0.854 70 R HN 0.239 nan 8.270 nan 0.000 0.436 71 T N 0.462 115.023 114.554 0.013 0.000 2.684 71 T HA -0.174 4.176 4.350 0.001 0.000 0.267 71 T C 1.775 176.533 174.700 0.095 0.000 1.036 71 T CA 1.603 63.724 62.100 0.034 0.000 1.148 71 T CB -0.317 68.556 68.868 0.010 0.000 0.863 71 T HN 0.491 nan 8.240 nan 0.000 0.436 72 A N 0.905 123.840 122.820 0.192 0.000 1.930 72 A HA 0.032 4.353 4.320 0.001 0.000 0.217 72 A C 2.193 179.985 177.584 0.347 0.000 1.175 72 A CA 1.018 53.221 52.037 0.276 0.000 0.627 72 A CB -0.717 18.632 19.000 0.581 0.000 0.815 72 A HN 0.329 nan 8.150 nan 0.000 0.443 73 L N 0.016 121.477 121.223 0.396 0.000 2.012 73 L HA -0.155 4.185 4.340 0.001 0.000 0.210 73 L C 2.387 179.451 176.870 0.323 0.000 1.073 73 L CA 1.654 56.744 54.840 0.417 0.000 0.748 73 L CB -0.683 41.529 42.059 0.255 0.000 0.891 73 L HN 0.424 nan 8.230 nan 0.000 0.431 74 I N -1.988 118.688 120.570 0.176 0.000 2.315 74 I HA -0.351 3.820 4.170 0.001 0.000 0.248 74 I C 2.748 178.899 176.117 0.057 0.000 1.117 74 I CA 0.983 62.345 61.300 0.103 0.000 1.404 74 I CB -0.458 37.575 38.000 0.055 0.000 1.071 74 I HN 0.431 nan 8.210 nan 0.000 0.419 75 C N 0.887 120.200 119.300 0.022 0.000 2.436 75 C HA -0.204 4.257 4.460 0.001 0.000 0.277 75 C C 2.951 177.884 174.990 -0.094 0.000 1.241 75 C CA 1.146 60.120 59.018 -0.072 0.000 1.721 75 C CB -1.142 26.503 27.740 -0.158 0.000 2.043 75 C HN 0.467 nan 8.230 nan 0.000 0.472 76 H N 0.360 119.443 119.070 0.022 0.000 2.293 76 H HA -0.123 4.434 4.556 0.002 0.000 0.300 76 H C 2.338 177.540 175.328 -0.209 0.000 1.082 76 H CA 2.013 58.015 56.048 -0.077 0.000 1.308 76 H CB -1.069 28.681 29.762 -0.021 0.000 1.375 76 H HN 0.583 nan 8.280 nan 0.000 0.495 77 L N 0.541 121.739 121.223 -0.042 0.000 1.997 77 L HA -0.255 4.085 4.340 0.001 0.000 0.216 77 L C 2.591 179.407 176.870 -0.090 0.000 1.074 77 L CA 1.921 56.682 54.840 -0.131 0.000 0.763 77 L CB -0.504 41.590 42.059 0.059 0.000 0.890 77 L HN 0.234 nan 8.230 nan 0.000 0.434 78 A N -0.967 121.829 122.820 -0.039 0.000 1.933 78 A HA -0.185 4.136 4.320 0.001 0.000 0.218 78 A C 2.194 179.748 177.584 -0.051 0.000 1.175 78 A CA 2.159 54.174 52.037 -0.036 0.000 0.628 78 A CB -1.061 17.926 19.000 -0.023 0.000 0.814 78 A HN 0.573 nan 8.150 nan 0.000 0.444 79 T N 0.281 114.800 114.554 -0.057 0.000 2.746 79 T HA -0.161 4.189 4.350 0.001 0.000 0.267 79 T C 1.953 176.611 174.700 -0.069 0.000 1.039 79 T CA 1.842 63.909 62.100 -0.055 0.000 1.142 79 T CB -0.332 68.510 68.868 -0.042 0.000 0.866 79 T HN 0.474 nan 8.240 nan 0.000 0.444 80 M N 0.979 120.515 119.600 -0.107 0.000 2.099 80 M HA -0.010 4.470 4.480 0.001 0.000 0.262 80 M C 2.918 179.164 176.300 -0.090 0.000 1.067 80 M CA 1.598 56.824 55.300 -0.124 0.000 1.124 80 M CB -0.571 31.901 32.600 -0.213 0.000 1.353 80 M HN 0.293 nan 8.290 nan 0.000 0.410 81 A N 0.429 123.200 122.820 -0.082 0.000 1.883 81 A HA -0.208 4.113 4.320 0.001 0.000 0.217 81 A C 1.949 179.507 177.584 -0.043 0.000 1.186 81 A CA 1.983 53.988 52.037 -0.054 0.000 0.624 81 A CB -0.800 18.176 19.000 -0.040 0.000 0.822 81 A HN 0.548 nan 8.150 nan 0.000 0.444 82 E N -1.261 118.913 120.200 -0.043 0.000 2.150 82 E HA -0.189 4.162 4.350 0.001 0.000 0.193 82 E C 2.257 178.834 176.600 -0.039 0.000 0.985 82 E CA 0.965 57.343 56.400 -0.036 0.000 0.814 82 E CB -0.059 29.621 29.700 -0.033 0.000 0.752 82 E HN 0.443 nan 8.360 nan 0.000 0.466 83 R N 1.184 121.657 120.500 -0.045 0.000 2.081 83 R HA -0.067 4.274 4.340 0.001 0.000 0.235 83 R C 1.904 178.179 176.300 -0.041 0.000 1.131 83 R CA 1.647 57.721 56.100 -0.044 0.000 0.960 83 R CB -0.723 29.547 30.300 -0.049 0.000 0.856 83 R HN 0.131 nan 8.270 nan 0.000 0.436 84 A N -0.221 122.574 122.820 -0.042 0.000 1.902 84 A HA -0.096 4.225 4.320 0.001 0.000 0.217 84 A C 2.316 179.881 177.584 -0.032 0.000 1.181 84 A CA 1.811 53.827 52.037 -0.036 0.000 0.623 84 A CB -0.743 18.236 19.000 -0.034 0.000 0.818 84 A HN 0.176 nan 8.150 nan 0.000 0.443 85 V N -0.177 119.719 119.914 -0.031 0.000 2.490 85 V HA -0.306 3.815 4.120 0.001 0.000 0.250 85 V C 2.562 178.634 176.094 -0.036 0.000 1.061 85 V CA 2.196 64.479 62.300 -0.028 0.000 1.064 85 V CB -0.930 30.879 31.823 -0.025 0.000 0.670 85 V HN 0.640 nan 8.190 nan 0.000 0.461 86 Q N -0.394 119.382 119.800 -0.039 0.000 2.167 86 Q HA -0.053 4.287 4.340 0.001 0.000 0.202 86 Q C 1.924 177.891 176.000 -0.055 0.000 0.970 86 Q CA 1.212 56.987 55.803 -0.047 0.000 0.855 86 Q CB -0.119 28.592 28.738 -0.044 0.000 0.911 86 Q HN 0.547 nan 8.270 nan 0.000 0.438 87 L N -1.086 120.109 121.223 -0.046 0.000 2.612 87 L HA 0.170 4.510 4.340 0.001 0.000 0.230 87 L C 1.040 177.885 176.870 -0.042 0.000 1.140 87 L CA 0.426 55.239 54.840 -0.045 0.000 0.896 87 L CB 0.064 42.102 42.059 -0.036 0.000 1.065 87 L HN 0.448 nan 8.230 nan 0.000 0.447 88 G N -0.646 108.129 108.800 -0.042 0.000 2.195 88 G HA2 -0.215 3.746 3.960 0.001 0.000 0.224 88 G HA3 -0.215 3.746 3.960 0.001 0.000 0.224 88 G C 0.596 175.487 174.900 -0.015 0.000 0.990 88 G CA -0.237 44.844 45.100 -0.030 0.000 0.639 88 G HN 0.491 nan 8.290 nan 0.000 0.514 89 G N -1.021 107.768 108.800 -0.017 0.000 2.535 89 G HA2 0.588 4.549 3.960 0.001 0.000 0.282 89 G HA3 0.588 4.549 3.960 0.001 0.000 0.282 89 G C -0.404 174.490 174.900 -0.010 0.000 1.350 89 G CA 0.209 45.302 45.100 -0.012 0.000 1.039 89 G HN 1.021 nan 8.290 nan 0.000 0.509 90 V N 0.481 120.391 119.914 -0.007 0.000 2.443 90 V HA 0.576 4.697 4.120 0.001 0.000 0.293 90 V C 0.496 176.586 176.094 -0.007 0.000 1.021 90 V CA -0.789 61.508 62.300 -0.005 0.000 0.848 90 V CB 0.989 32.812 31.823 -0.000 0.000 0.998 90 V HN 1.049 nan 8.190 nan 0.000 0.424 91 A N 6.532 129.347 122.820 -0.009 0.000 2.450 91 A HA 0.679 5.000 4.320 0.001 0.000 0.255 91 A C -0.387 177.195 177.584 -0.004 0.000 1.096 91 A CA -0.020 52.010 52.037 -0.011 0.000 0.778 91 A CB 0.047 19.038 19.000 -0.015 0.000 1.031 91 A HN 0.816 nan 8.150 nan 0.000 0.494 92 L N 3.036 124.258 121.223 -0.002 0.000 2.276 92 L HA 0.591 4.931 4.340 0.001 0.000 0.286 92 L C 0.965 177.840 176.870 0.009 0.000 1.024 92 L CA -0.100 54.743 54.840 0.005 0.000 0.826 92 L CB 1.772 43.835 42.059 0.006 0.000 1.211 92 L HN 0.874 nan 8.230 nan 0.000 0.422 93 G N 0.659 109.466 108.800 0.012 0.000 4.530 93 G HA2 0.093 4.053 3.960 0.001 0.000 0.284 93 G HA3 0.093 4.053 3.960 0.001 0.000 0.284 93 G C 0.293 175.205 174.900 0.021 0.000 1.008 93 G CA -0.034 45.077 45.100 0.018 0.000 0.770 93 G HN 0.512 nan 8.290 nan 0.000 0.424 94 T N -2.930 111.636 114.554 0.020 0.000 2.899 94 T HA 0.323 4.674 4.350 0.001 0.000 0.295 94 T C 1.509 176.225 174.700 0.025 0.000 1.033 94 T CA 0.603 62.716 62.100 0.022 0.000 1.084 94 T CB 1.910 70.790 68.868 0.019 0.000 0.979 94 T HN -0.065 nan 8.240 nan 0.000 0.532 95 T N 1.136 115.707 114.554 0.028 0.000 2.699 95 T HA -0.205 4.146 4.350 0.001 0.000 0.268 95 T C 2.052 176.769 174.700 0.029 0.000 1.036 95 T CA 2.058 64.177 62.100 0.032 0.000 1.147 95 T CB -0.534 68.355 68.868 0.035 0.000 0.862 95 T HN 0.748 nan 8.240 nan 0.000 0.446 96 Q N 0.525 120.340 119.800 0.026 0.000 2.061 96 Q HA -0.057 4.283 4.340 0.001 0.000 0.204 96 Q C 2.456 178.469 176.000 0.022 0.000 0.984 96 Q CA 1.430 57.247 55.803 0.023 0.000 0.846 96 Q CB -1.281 27.469 28.738 0.020 0.000 0.902 96 Q HN 0.512 nan 8.270 nan 0.000 0.421 97 V N 1.646 121.573 119.914 0.021 0.000 2.407 97 V HA -0.212 3.909 4.120 0.001 0.000 0.248 97 V C 2.489 178.597 176.094 0.023 0.000 1.055 97 V CA 1.161 63.473 62.300 0.020 0.000 1.049 97 V CB -0.497 31.336 31.823 0.018 0.000 0.662 97 V HN 0.234 nan 8.190 nan 0.000 0.455 98 I N 0.932 121.518 120.570 0.026 0.000 2.133 98 I HA -0.199 3.972 4.170 0.001 0.000 0.238 98 I C 2.355 178.489 176.117 0.029 0.000 1.074 98 I CA 2.024 63.341 61.300 0.029 0.000 1.342 98 I CB -1.609 36.410 38.000 0.032 0.000 1.053 98 I HN 0.418 nan 8.210 nan 0.000 0.404 99 N N 0.572 119.290 118.700 0.030 0.000 2.364 99 N HA -0.174 4.566 4.740 0.001 0.000 0.183 99 N C 1.944 177.470 175.510 0.027 0.000 1.022 99 N CA 1.367 54.436 53.050 0.031 0.000 0.883 99 N CB -0.010 38.497 38.487 0.033 0.000 0.965 99 N HN 0.234 nan 8.380 nan 0.000 0.438 100 S N -0.751 114.964 115.700 0.024 0.000 2.395 100 S HA 0.058 4.529 4.470 0.001 0.000 0.225 100 S C 1.194 175.805 174.600 0.019 0.000 1.027 100 S CA 0.957 59.169 58.200 0.020 0.000 0.965 100 S CB 0.037 63.248 63.200 0.018 0.000 0.812 100 S HN 0.300 nan 8.310 nan 0.000 0.482 101 K N 1.109 121.521 120.400 0.020 0.000 2.447 101 K HA 0.231 4.552 4.320 0.001 0.000 0.205 101 K C 0.161 176.773 176.600 0.020 0.000 1.059 101 K CA -0.013 56.285 56.287 0.019 0.000 1.065 101 K CB 1.016 33.526 32.500 0.017 0.000 0.885 101 K HN 0.283 nan 8.250 nan 0.000 0.545 102 T N 2.220 116.788 114.554 0.023 0.000 2.908 102 T HA 0.054 4.405 4.350 0.001 0.000 0.301 102 T C -1.521 173.191 174.700 0.019 0.000 1.019 102 T CA -1.065 61.048 62.100 0.022 0.000 1.152 102 T CB 0.594 69.478 68.868 0.025 0.000 0.966 102 T HN 0.040 nan 8.240 nan 0.000 0.540 103 P HA 0.247 nan 4.420 nan 0.000 0.261 103 P C -0.154 177.153 177.300 0.013 0.000 1.268 103 P CA -0.016 63.091 63.100 0.012 0.000 0.833 103 P CB 0.237 31.942 31.700 0.008 0.000 1.231 104 L N 0.768 122.000 121.223 0.016 0.000 2.275 104 L HA 0.348 4.688 4.340 0.001 0.000 0.288 104 L C 0.875 177.771 176.870 0.045 0.000 1.046 104 L CA -0.919 53.937 54.840 0.026 0.000 0.805 104 L CB 1.368 43.438 42.059 0.018 0.000 1.193 104 L HN -0.147 nan 8.230 nan 0.000 0.426 105 K N 2.658 123.087 120.400 0.048 0.000 2.472 105 K HA -0.007 4.314 4.320 0.001 0.000 0.280 105 K C 0.379 177.023 176.600 0.073 0.000 1.028 105 K CA -0.023 56.292 56.287 0.047 0.000 1.045 105 K CB 0.625 33.145 32.500 0.034 0.000 0.902 105 K HN 0.597 nan 8.250 nan 0.000 0.478 106 S N 4.109 119.848 115.700 0.065 0.000 2.810 106 S HA -0.193 4.278 4.470 0.001 0.000 0.329 106 S C -0.484 174.184 174.600 0.112 0.000 1.231 106 S CA -0.080 58.173 58.200 0.089 0.000 1.042 106 S CB -0.085 63.152 63.200 0.062 0.000 0.756 106 S HN 0.445 nan 8.310 nan 0.000 0.504 107 Y N 7.430 127.754 120.300 0.040 0.000 2.442 107 Y HA 0.306 4.857 4.550 0.002 0.000 0.330 107 Y C -1.583 174.343 175.900 0.043 0.000 1.129 107 Y CA -1.818 56.312 58.100 0.049 0.000 1.365 107 Y CB 0.525 39.029 38.460 0.073 0.000 1.233 107 Y HN 0.539 nan 8.280 nan 0.000 0.529 108 P HA -0.000 nan 4.420 nan 0.000 0.267 108 P C -0.178 177.067 177.300 -0.092 0.000 1.209 108 P CA 0.402 63.356 63.100 -0.243 0.000 0.763 108 P CB 0.833 32.310 31.700 -0.372 0.000 0.816 109 L N 2.121 123.345 121.223 0.001 0.000 2.653 109 L HA 0.095 4.436 4.340 0.001 0.000 0.231 109 L C 1.267 178.131 176.870 -0.009 0.000 1.153 109 L CA 0.310 55.191 54.840 0.069 0.000 0.933 109 L CB -0.426 41.689 42.059 0.095 0.000 1.175 109 L HN 0.406 nan 8.230 nan 0.000 0.473 110 D N 0.588 120.923 120.400 -0.108 0.000 2.469 110 D HA 0.073 4.713 4.640 0.001 0.000 0.213 110 D C 0.704 176.768 176.300 -0.393 0.000 1.135 110 D CA -0.189 53.707 54.000 -0.174 0.000 0.834 110 D CB 0.284 41.037 40.800 -0.078 0.000 1.009 110 D HN 0.381 nan 8.370 nan 0.000 0.507 111 I N -1.862 118.453 120.570 -0.425 0.000 2.713 111 I HA 0.350 4.521 4.170 0.001 0.000 0.300 111 I C 0.487 176.248 176.117 -0.593 0.000 1.009 111 I CA -0.551 60.462 61.300 -0.479 0.000 1.305 111 I CB 1.156 38.858 38.000 -0.496 0.000 1.430 111 I HN -0.223 nan 8.210 nan 0.000 0.546 112 H N 1.151 120.228 119.070 0.012 0.000 2.998 112 H HA 0.175 4.731 4.556 0.001 0.000 0.223 112 H C 0.174 175.641 175.328 0.232 0.000 0.906 112 H CA -0.251 55.918 56.048 0.201 0.000 1.014 112 H CB 0.069 29.898 29.762 0.112 0.000 1.389 112 H HN 0.652 nan 8.280 nan 0.000 0.467 113 N N 2.255 121.084 118.700 0.215 0.000 2.458 113 N HA -0.048 4.693 4.740 0.001 0.000 0.258 113 N C 1.449 177.104 175.510 0.241 0.000 1.219 113 N CA 0.174 53.332 53.050 0.180 0.000 0.902 113 N CB 1.708 40.250 38.487 0.092 0.000 1.076 113 N HN -0.146 nan 8.380 nan 0.000 0.455 114 V N 3.450 123.504 119.914 0.233 0.000 2.282 114 V HA -0.277 3.844 4.120 0.001 0.000 0.249 114 V C 2.420 178.620 176.094 0.176 0.000 1.057 114 V CA 1.666 64.104 62.300 0.231 0.000 1.032 114 V CB -0.496 31.429 31.823 0.169 0.000 0.645 114 V HN 0.687 nan 8.190 nan 0.000 0.447 115 Q N -0.474 119.393 119.800 0.112 0.000 2.135 115 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 115 Q C 2.055 178.094 176.000 0.064 0.000 0.981 115 Q CA 1.666 57.514 55.803 0.075 0.000 0.856 115 Q CB -0.589 28.179 28.738 0.050 0.000 0.902 115 Q HN 0.675 nan 8.270 nan 0.000 0.425 116 D N -0.196 120.228 120.400 0.039 0.000 2.084 116 D HA -0.146 4.494 4.640 0.001 0.000 0.194 116 D C 1.908 178.195 176.300 -0.022 0.000 0.990 116 D CA 0.993 54.969 54.000 -0.039 0.000 0.826 116 D CB -0.307 40.411 40.800 -0.136 0.000 0.971 116 D HN 0.362 nan 8.370 nan 0.000 0.453 117 H N 0.144 119.274 119.070 0.100 0.000 2.319 117 H HA -0.100 4.457 4.556 0.001 0.000 0.299 117 H C 2.292 177.715 175.328 0.158 0.000 1.092 117 H CA 0.624 56.785 56.048 0.189 0.000 1.302 117 H CB -0.354 29.532 29.762 0.207 0.000 1.373 117 H HN 0.072 nan 8.280 nan 0.000 0.497 118 L N 1.448 122.804 121.223 0.222 0.000 1.990 118 L HA -0.214 4.126 4.340 0.001 0.000 0.213 118 L C 2.423 179.356 176.870 0.106 0.000 1.072 118 L CA 1.755 56.671 54.840 0.126 0.000 0.755 118 L CB -0.527 41.582 42.059 0.083 0.000 0.889 118 L HN 0.151 nan 8.230 nan 0.000 0.432 119 K N -1.149 119.304 120.400 0.088 0.000 2.026 119 K HA -0.216 4.104 4.320 0.001 0.000 0.208 119 K C 2.074 178.727 176.600 0.089 0.000 1.048 119 K CA 1.413 57.740 56.287 0.068 0.000 0.929 119 K CB -0.170 32.351 32.500 0.036 0.000 0.713 119 K HN 0.137 nan 8.250 nan 0.000 0.439 120 E N 1.235 121.493 120.200 0.096 0.000 2.085 120 E HA -0.136 4.215 4.350 0.001 0.000 0.194 120 E C 1.855 178.623 176.600 0.280 0.000 0.994 120 E CA 1.082 57.556 56.400 0.123 0.000 0.801 120 E CB -0.120 29.583 29.700 0.005 0.000 0.743 120 E HN 0.185 nan 8.360 nan 0.000 0.453 121 L N -0.558 120.856 121.223 0.319 0.000 2.027 121 L HA -0.124 4.216 4.340 0.001 0.000 0.206 121 L C 2.452 179.459 176.870 0.228 0.000 1.074 121 L CA 0.997 56.014 54.840 0.295 0.000 0.745 121 L CB -0.613 41.539 42.059 0.156 0.000 0.898 121 L HN 0.176 nan 8.230 nan 0.000 0.433 122 A N 0.249 123.145 122.820 0.127 0.000 1.903 122 A HA -0.303 4.018 4.320 0.001 0.000 0.219 122 A C 1.903 179.574 177.584 0.144 0.000 1.191 122 A CA 2.373 54.472 52.037 0.104 0.000 0.638 122 A CB -0.712 18.333 19.000 0.076 0.000 0.823 122 A HN 0.389 nan 8.150 nan 0.000 0.451 123 D N -0.642 119.836 120.400 0.130 0.000 2.088 123 D HA -0.153 4.488 4.640 0.001 0.000 0.191 123 D C 2.199 178.570 176.300 0.119 0.000 0.992 123 D CA 1.572 55.636 54.000 0.106 0.000 0.831 123 D CB -0.444 40.407 40.800 0.084 0.000 0.973 123 D HN 0.484 nan 8.370 nan 0.000 0.447 124 R N -0.685 119.909 120.500 0.157 0.000 2.127 124 R HA -0.147 4.194 4.340 0.001 0.000 0.238 124 R C 2.370 178.717 176.300 0.078 0.000 1.134 124 R CA 0.828 57.000 56.100 0.120 0.000 0.975 124 R CB -0.338 30.058 30.300 0.159 0.000 0.865 124 R HN 0.304 nan 8.270 nan 0.000 0.447 125 Y N 0.504 120.802 120.300 -0.005 0.000 2.263 125 Y HA -0.102 4.448 4.550 0.001 0.000 0.292 125 Y C 2.507 178.374 175.900 -0.054 0.000 1.130 125 Y CA 1.098 59.169 58.100 -0.048 0.000 1.179 125 Y CB -0.393 38.051 38.460 -0.026 0.000 0.998 125 Y HN 0.081 nan 8.280 nan 0.000 0.532 126 A N 0.223 123.123 122.820 0.134 0.000 1.883 126 A HA -0.195 4.126 4.320 0.001 0.000 0.217 126 A C 2.272 179.864 177.584 0.012 0.000 1.186 126 A CA 1.846 53.921 52.037 0.063 0.000 0.624 126 A CB -1.075 17.964 19.000 0.065 0.000 0.822 126 A HN 0.460 nan 8.150 nan 0.000 0.444 127 I N -0.393 120.181 120.570 0.006 0.000 2.091 127 I HA -0.272 3.899 4.170 0.001 0.000 0.239 127 I C 2.398 178.484 176.117 -0.052 0.000 1.061 127 I CA 1.706 62.996 61.300 -0.016 0.000 1.317 127 I CB -0.481 37.512 38.000 -0.011 0.000 1.031 127 I HN 0.183 nan 8.210 nan 0.000 0.401 128 V N 0.979 120.827 119.914 -0.111 0.000 2.343 128 V HA -0.293 3.828 4.120 0.001 0.000 0.247 128 V C 2.672 178.671 176.094 -0.159 0.000 1.051 128 V CA 1.912 64.102 62.300 -0.183 0.000 1.036 128 V CB -1.163 30.423 31.823 -0.395 0.000 0.654 128 V HN 0.511 nan 8.190 nan 0.000 0.451 129 A N 0.846 123.582 122.820 -0.140 0.000 1.851 129 A HA -0.255 4.065 4.320 0.001 0.000 0.216 129 A C 2.105 179.653 177.584 -0.060 0.000 1.195 129 A CA 2.225 54.201 52.037 -0.101 0.000 0.622 129 A CB -0.781 18.189 19.000 -0.051 0.000 0.831 129 A HN 0.591 nan 8.150 nan 0.000 0.444 130 N N 0.204 118.882 118.700 -0.038 0.000 2.120 130 N HA -0.164 4.577 4.740 0.001 0.000 0.188 130 N C 1.524 177.020 175.510 -0.022 0.000 1.024 130 N CA 1.575 54.610 53.050 -0.026 0.000 0.852 130 N CB -0.539 37.940 38.487 -0.014 0.000 1.003 130 N HN 0.613 nan 8.380 nan 0.000 0.424 131 D N 1.051 121.438 120.400 -0.021 0.000 2.078 131 D HA -0.107 4.534 4.640 0.001 0.000 0.193 131 D C 1.958 178.259 176.300 0.002 0.000 0.990 131 D CA 0.669 54.664 54.000 -0.007 0.000 0.827 131 D CB -0.431 40.367 40.800 -0.003 0.000 0.975 131 D HN -0.007 nan 8.370 nan 0.000 0.451 132 V N 0.771 120.695 119.914 0.016 0.000 2.392 132 V HA -0.213 3.908 4.120 0.001 0.000 0.249 132 V C 2.680 178.771 176.094 -0.004 0.000 1.059 132 V CA 2.382 64.705 62.300 0.038 0.000 1.051 132 V CB -0.499 31.395 31.823 0.119 0.000 0.658 132 V HN 0.206 nan 8.190 nan 0.000 0.455 133 R N -0.604 119.882 120.500 -0.023 0.000 2.120 133 R HA -0.198 4.143 4.340 0.001 0.000 0.234 133 R C 2.268 178.552 176.300 -0.028 0.000 1.123 133 R CA 1.757 57.836 56.100 -0.035 0.000 0.975 133 R CB -0.141 30.133 30.300 -0.043 0.000 0.866 133 R HN 0.366 nan 8.270 nan 0.000 0.446 134 K N 0.051 120.439 120.400 -0.020 0.000 2.076 134 K HA 0.099 4.420 4.320 0.001 0.000 0.204 134 K C 1.770 178.360 176.600 -0.016 0.000 1.051 134 K CA 1.330 57.607 56.287 -0.017 0.000 0.949 134 K CB -0.268 32.225 32.500 -0.012 0.000 0.726 134 K HN 0.245 nan 8.250 nan 0.000 0.443 135 A N 0.823 123.636 122.820 -0.012 0.000 2.084 135 A HA -0.178 4.143 4.320 0.001 0.000 0.221 135 A C 2.023 179.594 177.584 -0.021 0.000 1.161 135 A CA 1.387 53.416 52.037 -0.013 0.000 0.653 135 A CB -0.839 18.157 19.000 -0.008 0.000 0.802 135 A HN 0.275 nan 8.150 nan 0.000 0.457 136 I N -0.512 120.042 120.570 -0.025 0.000 2.099 136 I HA -0.233 3.938 4.170 0.001 0.000 0.239 136 I C 2.697 178.798 176.117 -0.026 0.000 1.066 136 I CA 1.433 62.715 61.300 -0.030 0.000 1.324 136 I CB -0.806 37.173 38.000 -0.035 0.000 1.037 136 I HN 0.395 nan 8.210 nan 0.000 0.401 137 G N -0.299 108.487 108.800 -0.023 0.000 2.509 137 G HA2 -0.231 3.729 3.960 0.001 0.000 0.218 137 G HA3 -0.231 3.729 3.960 0.001 0.000 0.218 137 G C 1.537 176.426 174.900 -0.018 0.000 1.124 137 G CA 0.467 45.555 45.100 -0.020 0.000 0.776 137 G HN 0.466 nan 8.290 nan 0.000 0.547 138 E N 0.166 120.356 120.200 -0.017 0.000 2.299 138 E HA 0.276 4.627 4.350 0.001 0.000 0.193 138 E C 1.392 177.982 176.600 -0.017 0.000 0.998 138 E CA -0.007 56.384 56.400 -0.015 0.000 0.851 138 E CB 0.009 29.701 29.700 -0.013 0.000 0.795 138 E HN 0.292 nan 8.360 nan 0.000 0.492 139 A N 1.369 124.177 122.820 -0.020 0.000 2.444 139 A HA 0.087 4.407 4.320 0.001 0.000 0.273 139 A C 0.536 178.108 177.584 -0.020 0.000 1.136 139 A CA -0.166 51.858 52.037 -0.022 0.000 0.799 139 A CB 0.337 19.321 19.000 -0.028 0.000 1.081 139 A HN 0.173 nan 8.150 nan 0.000 0.509 140 K N 1.553 121.941 120.400 -0.019 0.000 2.116 140 K HA -0.049 4.271 4.320 0.001 0.000 0.203 140 K C 0.181 176.770 176.600 -0.018 0.000 1.052 140 K CA 0.781 57.057 56.287 -0.017 0.000 0.952 140 K CB 0.029 32.521 32.500 -0.014 0.000 0.729 140 K HN 0.766 nan 8.250 nan 0.000 0.446 141 D N 1.728 122.115 120.400 -0.020 0.000 2.358 141 D HA -0.038 4.603 4.640 0.001 0.000 0.258 141 D C 0.400 176.686 176.300 -0.023 0.000 1.223 141 D CA 0.071 54.058 54.000 -0.022 0.000 0.886 141 D CB 0.634 41.420 40.800 -0.024 0.000 1.120 141 D HN 0.001 nan 8.370 nan 0.000 0.482 142 D N 3.396 123.783 120.400 -0.021 0.000 2.127 142 D HA -0.206 4.434 4.640 0.001 0.000 0.190 142 D C 1.074 177.361 176.300 -0.023 0.000 1.000 142 D CA 1.219 55.207 54.000 -0.021 0.000 0.839 142 D CB 0.060 40.849 40.800 -0.018 0.000 0.955 142 D HN 0.562 nan 8.370 nan 0.000 0.446 143 D N 0.139 120.525 120.400 -0.023 0.000 2.126 143 D HA -0.131 4.510 4.640 0.001 0.000 0.190 143 D C 2.092 178.374 176.300 -0.029 0.000 1.001 143 D CA 1.495 55.480 54.000 -0.025 0.000 0.841 143 D CB -0.741 40.043 40.800 -0.026 0.000 0.949 143 D HN 0.178 nan 8.370 nan 0.000 0.446 144 T N 0.547 115.082 114.554 -0.032 0.000 2.759 144 T HA -0.139 4.211 4.350 0.001 0.000 0.269 144 T C 1.948 176.623 174.700 -0.040 0.000 1.042 144 T CA 1.526 63.603 62.100 -0.039 0.000 1.140 144 T CB -0.298 68.547 68.868 -0.039 0.000 0.864 144 T HN 0.240 nan 8.240 nan 0.000 0.455 145 A N 1.380 124.179 122.820 -0.034 0.000 1.930 145 A HA -0.119 4.201 4.320 0.001 0.000 0.217 145 A C 2.087 179.650 177.584 -0.035 0.000 1.175 145 A CA 1.970 53.987 52.037 -0.034 0.000 0.627 145 A CB -0.757 18.226 19.000 -0.029 0.000 0.815 145 A HN 0.518 nan 8.150 nan 0.000 0.443 146 D N -0.146 120.236 120.400 -0.030 0.000 2.097 146 D HA -0.125 4.516 4.640 0.001 0.000 0.195 146 D C 1.740 178.025 176.300 -0.025 0.000 0.989 146 D CA 1.430 55.414 54.000 -0.025 0.000 0.827 146 D CB -0.211 40.577 40.800 -0.020 0.000 0.966 146 D HN 0.464 nan 8.370 nan 0.000 0.456 147 I N 0.096 120.650 120.570 -0.028 0.000 2.163 147 I HA -0.274 3.897 4.170 0.001 0.000 0.243 147 I C 2.304 178.391 176.117 -0.050 0.000 1.085 147 I CA 0.845 62.130 61.300 -0.026 0.000 1.347 147 I CB -0.254 37.721 38.000 -0.042 0.000 1.044 147 I HN 0.156 nan 8.210 nan 0.000 0.408 148 L N -0.209 120.973 121.223 -0.069 0.000 2.141 148 L HA -0.174 4.167 4.340 0.001 0.000 0.209 148 L C 2.566 179.385 176.870 -0.085 0.000 1.094 148 L CA 1.293 56.080 54.840 -0.088 0.000 0.763 148 L CB -0.871 41.148 42.059 -0.067 0.000 0.908 148 L HN 0.263 nan 8.230 nan 0.000 0.437 149 T N -0.086 114.429 114.554 -0.065 0.000 2.737 149 T HA -0.135 4.216 4.350 0.001 0.000 0.265 149 T C 2.082 176.734 174.700 -0.080 0.000 1.038 149 T CA 1.262 63.323 62.100 -0.065 0.000 1.144 149 T CB -0.219 68.621 68.868 -0.046 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.434 150 A N 1.738 124.527 122.820 -0.052 0.000 1.865 150 A HA 0.064 4.385 4.320 0.001 0.000 0.217 150 A C 2.680 180.162 177.584 -0.170 0.000 1.191 150 A CA 2.074 54.105 52.037 -0.010 0.000 0.623 150 A CB -1.305 17.758 19.000 0.104 0.000 0.826 150 A HN 0.509 nan 8.150 nan 0.000 0.444 151 A N -0.893 121.707 122.820 -0.367 0.000 1.908 151 A HA -0.150 4.171 4.320 0.001 0.000 0.218 151 A C 2.515 179.848 177.584 -0.419 0.000 1.181 151 A CA 2.412 53.942 52.037 -0.844 0.000 0.627 151 A CB -1.072 17.655 19.000 -0.454 0.000 0.818 151 A HN 0.626 nan 8.150 nan 0.000 0.445 152 S N -0.836 114.734 115.700 -0.217 0.000 2.356 152 S HA -0.226 4.244 4.470 0.001 0.000 0.223 152 S C 2.191 176.666 174.600 -0.208 0.000 1.032 152 S CA 1.735 59.837 58.200 -0.162 0.000 1.005 152 S CB -0.357 62.781 63.200 -0.104 0.000 0.867 152 S HN 0.576 nan 8.310 nan 0.000 0.449 153 R N 0.678 121.063 120.500 -0.192 0.000 2.117 153 R HA -0.102 4.238 4.340 0.001 0.000 0.243 153 R C 1.733 177.871 176.300 -0.271 0.000 1.143 153 R CA 2.043 58.036 56.100 -0.179 0.000 0.968 153 R CB -0.360 29.870 30.300 -0.117 0.000 0.863 153 R HN 0.380 nan 8.270 nan 0.000 0.444 154 D N -0.474 119.697 120.400 -0.382 0.000 2.162 154 D HA -0.069 4.572 4.640 0.001 0.000 0.203 154 D C 1.762 177.402 176.300 -1.099 0.000 0.967 154 D CA 0.847 54.416 54.000 -0.719 0.000 0.840 154 D CB 0.036 40.488 40.800 -0.579 0.000 0.972 154 D HN 0.178 nan 8.370 nan 0.000 0.482 155 L N 0.729 121.561 121.223 -0.651 0.000 2.093 155 L HA -0.139 4.202 4.340 0.001 0.000 0.208 155 L C 1.763 178.490 176.870 -0.240 0.000 1.085 155 L CA 1.114 55.697 54.840 -0.428 0.000 0.755 155 L CB -0.092 41.798 42.059 -0.281 0.000 0.904 155 L HN -0.116 nan 8.230 nan 0.000 0.435 156 D N -0.528 119.742 120.400 -0.217 0.000 2.178 156 D HA -0.186 4.454 4.640 0.001 0.000 0.202 156 D C 2.101 178.358 176.300 -0.072 0.000 0.974 156 D CA 0.884 54.816 54.000 -0.113 0.000 0.841 156 D CB -0.001 40.727 40.800 -0.120 0.000 0.953 156 D HN 0.225 nan 8.370 nan 0.000 0.478 157 K N -0.192 120.103 120.400 -0.175 0.000 2.025 157 K HA -0.123 4.198 4.320 0.001 0.000 0.207 157 K C 1.864 178.426 176.600 -0.063 0.000 1.049 157 K CA 0.839 57.068 56.287 -0.097 0.000 0.933 157 K CB -0.093 32.280 32.500 -0.210 0.000 0.714 157 K HN -0.051 nan 8.250 nan 0.000 0.438 158 F N 1.500 121.262 119.950 -0.313 0.000 2.102 158 F HA -0.180 4.348 4.527 0.001 0.000 0.298 158 F C 2.278 177.890 175.800 -0.314 0.000 1.105 158 F CA 0.590 58.235 58.000 -0.592 0.000 1.239 158 F CB -1.335 37.140 39.000 -0.875 0.000 0.991 158 F HN 0.074 nan 8.300 nan 0.000 0.474 159 L N -0.211 121.058 121.223 0.076 0.000 1.990 159 L HA -0.247 4.094 4.340 0.001 0.000 0.213 159 L C 2.317 179.281 176.870 0.156 0.000 1.072 159 L CA 1.950 56.845 54.840 0.091 0.000 0.755 159 L CB -1.277 40.849 42.059 0.112 0.000 0.889 159 L HN 0.341 nan 8.230 nan 0.000 0.432 160 W N 0.027 121.319 121.300 -0.012 0.000 2.318 160 W HA -0.279 4.382 4.660 0.001 0.000 0.313 160 W C 2.323 178.955 176.519 0.189 0.000 1.221 160 W CA 2.021 59.385 57.345 0.033 0.000 1.266 160 W CB -1.002 28.428 29.460 -0.049 0.000 1.150 160 W HN 0.224 nan 8.180 nan 0.000 0.496 161 F N 0.136 119.963 119.950 -0.206 0.000 2.134 161 F HA -0.268 4.260 4.527 0.001 0.000 0.299 161 F C 2.396 178.100 175.800 -0.160 0.000 1.097 161 F CA 1.348 59.138 58.000 -0.350 0.000 1.264 161 F CB -0.524 38.458 39.000 -0.029 0.000 1.001 161 F HN -0.158 nan 8.300 nan 0.000 0.479 162 I N 0.246 120.900 120.570 0.141 0.000 2.113 162 I HA -0.305 3.865 4.170 0.001 0.000 0.238 162 I C 2.222 178.357 176.117 0.030 0.000 1.070 162 I CA 1.545 62.872 61.300 0.045 0.000 1.332 162 I CB -0.598 37.369 38.000 -0.056 0.000 1.044 162 I HN 0.138 nan 8.210 nan 0.000 0.402 163 E N 0.493 120.728 120.200 0.058 0.000 2.160 163 E HA -0.189 4.161 4.350 0.001 0.000 0.195 163 E C 2.210 178.846 176.600 0.061 0.000 0.991 163 E CA 1.469 57.914 56.400 0.075 0.000 0.810 163 E CB -0.076 29.698 29.700 0.123 0.000 0.742 163 E HN 0.371 nan 8.360 nan 0.000 0.466 164 S N 0.740 116.455 115.700 0.025 0.000 2.515 164 S HA -0.011 4.459 4.470 0.001 0.000 0.231 164 S C 1.309 175.889 174.600 -0.033 0.000 0.987 164 S CA 0.333 58.529 58.200 -0.007 0.000 0.936 164 S CB 0.012 63.134 63.200 -0.131 0.000 0.766 164 S HN 0.251 nan 8.310 nan 0.000 0.528 165 N N 0.842 119.518 118.700 -0.040 0.000 2.353 165 N HA 0.215 4.956 4.740 0.001 0.000 0.185 165 N C -0.026 175.480 175.510 -0.007 0.000 1.098 165 N CA 0.159 53.182 53.050 -0.044 0.000 0.872 165 N CB 0.305 38.750 38.487 -0.069 0.000 0.970 165 N HN 0.394 nan 8.380 nan 0.000 0.467 166 I N 2.099 122.677 120.570 0.013 0.000 2.452 166 I HA 0.018 4.188 4.170 0.001 0.000 0.287 166 I C 0.903 177.035 176.117 0.025 0.000 1.079 166 I CA -0.117 61.198 61.300 0.026 0.000 1.387 166 I CB 0.672 38.694 38.000 0.037 0.000 1.404 166 I HN -0.093 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.214 120.200 0.024 0.000 2.725 167 E HA 0.000 4.351 4.350 0.001 0.000 0.291 167 E CA 0.000 56.413 56.400 0.022 0.000 0.976 167 E CB 0.000 29.712 29.700 0.020 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440