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 2bl0_1_B DATA FIRST_RESID 1 DATA SEQUENCE TASADQIQEC FQIFDKDNDG KVSIEELGSA LRSLGKNPTN AELNTIKGQL DATA SEQUENCE NAKEFDLATF KTVYRKPIKT PTEQSKEMLD AFRALDKEGN GTIQEAELRQ DATA SEQUENCE LLLNLGDALT SSEVEELMKE VSVSGDGAIN YESFVDMLVT GYPLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.779 174.700 0.132 0.000 1.109 1 T CA 0.000 62.162 62.100 0.104 0.000 1.349 1 T CB 0.000 68.905 68.868 0.061 0.000 0.612 2 A N 3.494 126.440 122.820 0.210 0.000 2.548 2 A HA 0.542 4.863 4.320 0.000 0.000 0.247 2 A C 1.076 178.695 177.584 0.058 0.000 1.067 2 A CA 0.527 52.610 52.037 0.077 0.000 0.757 2 A CB -0.347 18.578 19.000 -0.124 0.000 0.996 2 A HN 1.551 nan 8.150 nan 0.000 0.504 3 S N 2.398 118.114 115.700 0.028 0.000 2.596 3 S HA 0.382 4.853 4.470 0.000 0.000 0.260 3 S C 1.441 176.039 174.600 -0.003 0.000 1.336 3 S CA -0.064 58.147 58.200 0.019 0.000 0.993 3 S CB 0.701 63.911 63.200 0.018 0.000 0.923 3 S HN 1.677 nan 8.310 nan 0.000 0.567 4 A N 0.798 123.619 122.820 0.003 0.000 1.940 4 A HA -0.099 4.221 4.320 0.000 0.000 0.219 4 A C 1.826 179.412 177.584 0.004 0.000 1.176 4 A CA 1.781 53.815 52.037 -0.004 0.000 0.631 4 A CB -1.131 17.870 19.000 0.001 0.000 0.814 4 A HN 0.879 nan 8.150 nan 0.000 0.446 5 D N -0.578 119.830 120.400 0.013 0.000 2.144 5 D HA -0.121 4.519 4.640 0.000 0.000 0.200 5 D C 2.188 178.507 176.300 0.033 0.000 0.978 5 D CA 1.323 55.338 54.000 0.024 0.000 0.833 5 D CB -0.351 40.463 40.800 0.023 0.000 0.961 5 D HN 0.626 nan 8.370 nan 0.000 0.470 6 Q N -0.073 119.739 119.800 0.019 0.000 2.119 6 Q HA -0.023 4.317 4.340 0.000 0.000 0.201 6 Q C 2.409 178.423 176.000 0.023 0.000 0.972 6 Q CA 0.601 56.416 55.803 0.021 0.000 0.847 6 Q CB 0.116 28.857 28.738 0.005 0.000 0.903 6 Q HN 0.327 nan 8.270 nan 0.000 0.433 7 I N 0.544 121.097 120.570 -0.028 0.000 2.179 7 I HA -0.316 3.854 4.170 0.000 0.000 0.242 7 I C 2.661 178.894 176.117 0.194 0.000 1.088 7 I CA 1.248 62.536 61.300 -0.018 0.000 1.357 7 I CB -0.278 37.607 38.000 -0.193 0.000 1.051 7 I HN 0.293 nan 8.210 nan 0.000 0.409 8 Q N 1.090 120.967 119.800 0.128 0.000 2.084 8 Q HA -0.297 4.043 4.340 0.000 0.000 0.202 8 Q C 2.166 178.290 176.000 0.207 0.000 0.978 8 Q CA 2.032 57.933 55.803 0.163 0.000 0.844 8 Q CB -0.097 28.692 28.738 0.085 0.000 0.898 8 Q HN 0.504 nan 8.270 nan 0.000 0.426 9 E N -0.307 119.982 120.200 0.148 0.000 2.058 9 E HA -0.240 4.110 4.350 0.000 0.000 0.194 9 E C 2.165 178.866 176.600 0.169 0.000 0.997 9 E CA 1.369 57.847 56.400 0.130 0.000 0.801 9 E CB -0.319 29.435 29.700 0.089 0.000 0.746 9 E HN 0.543 nan 8.360 nan 0.000 0.450 10 C N 0.060 119.488 119.300 0.214 0.000 2.432 10 C HA -0.165 4.295 4.460 0.000 0.000 0.277 10 C C 2.495 177.672 174.990 0.311 0.000 1.249 10 C CA 1.071 60.256 59.018 0.278 0.000 1.725 10 C CB -1.514 26.412 27.740 0.310 0.000 2.028 10 C HN 0.668 nan 8.230 nan 0.000 0.477 11 F N 1.500 121.537 119.950 0.144 0.000 2.095 11 F HA -0.182 4.345 4.527 0.000 0.000 0.298 11 F C 2.554 178.378 175.800 0.040 0.000 1.104 11 F CA 2.350 60.344 58.000 -0.010 0.000 1.232 11 F CB -0.571 38.450 39.000 0.035 0.000 0.987 11 F HN 0.362 nan 8.300 nan 0.000 0.475 12 Q N 0.099 120.036 119.800 0.229 0.000 2.170 12 Q HA -0.183 4.157 4.340 0.000 0.000 0.203 12 Q C 2.331 178.326 176.000 -0.009 0.000 0.976 12 Q CA 1.893 57.758 55.803 0.104 0.000 0.858 12 Q CB -0.233 28.583 28.738 0.130 0.000 0.907 12 Q HN 0.527 nan 8.270 nan 0.000 0.433 13 I N -0.390 120.192 120.570 0.020 0.000 2.252 13 I HA -0.244 3.926 4.170 0.000 0.000 0.245 13 I C 1.615 177.626 176.117 -0.177 0.000 1.102 13 I CA 1.108 62.370 61.300 -0.063 0.000 1.385 13 I CB -0.101 37.873 38.000 -0.043 0.000 1.064 13 I HN 0.123 nan 8.210 nan 0.000 0.414 14 F N 0.489 120.292 119.950 -0.245 0.000 2.259 14 F HA -0.149 4.378 4.527 0.000 0.000 0.298 14 F C 1.328 176.893 175.800 -0.391 0.000 1.088 14 F CA 0.916 58.725 58.000 -0.320 0.000 1.358 14 F CB -0.273 38.481 39.000 -0.410 0.000 1.040 14 F HN -0.005 nan 8.300 nan 0.000 0.505 15 D N 0.469 120.682 120.400 -0.311 0.000 2.619 15 D HA 0.045 4.685 4.640 0.000 0.000 0.224 15 D C 1.091 177.288 176.300 -0.173 0.000 1.133 15 D CA 0.193 53.997 54.000 -0.327 0.000 1.017 15 D CB -0.042 40.511 40.800 -0.413 0.000 1.077 15 D HN 0.115 nan 8.370 nan 0.000 0.503 16 K N 0.604 120.912 120.400 -0.153 0.000 2.147 16 K HA -0.120 4.200 4.320 0.000 0.000 0.205 16 K C 1.029 177.579 176.600 -0.082 0.000 1.049 16 K CA 1.255 57.474 56.287 -0.114 0.000 0.936 16 K CB 0.211 32.641 32.500 -0.116 0.000 0.722 16 K HN 0.414 nan 8.250 nan 0.000 0.446 17 D N -0.617 119.735 120.400 -0.080 0.000 2.349 17 D HA -0.044 4.596 4.640 0.000 0.000 0.214 17 D C -0.515 175.761 176.300 -0.041 0.000 1.063 17 D CA 0.022 53.989 54.000 -0.055 0.000 0.847 17 D CB -0.495 40.274 40.800 -0.052 0.000 0.933 17 D HN 0.112 nan 8.370 nan 0.000 0.513 18 N N 0.717 119.391 118.700 -0.043 0.000 2.747 18 N HA -0.186 4.554 4.740 0.000 0.000 0.249 18 N C -0.378 175.134 175.510 0.004 0.000 1.107 18 N CA 0.928 53.971 53.050 -0.012 0.000 0.707 18 N CB -1.074 37.411 38.487 -0.005 0.000 1.054 18 N HN 0.445 nan 8.380 nan 0.000 0.555 19 D N -0.797 119.601 120.400 -0.005 0.000 2.349 19 D HA 0.203 4.843 4.640 0.000 0.000 0.214 19 D C 1.392 177.715 176.300 0.039 0.000 1.063 19 D CA 0.607 54.611 54.000 0.008 0.000 0.847 19 D CB -0.231 40.564 40.800 -0.009 0.000 0.933 19 D HN 0.450 nan 8.370 nan 0.000 0.513 20 G N 0.228 109.082 108.800 0.089 0.000 2.159 20 G HA2 -0.234 3.726 3.960 0.000 0.000 0.256 20 G HA3 -0.234 3.726 3.960 0.000 0.000 0.256 20 G C 0.018 175.064 174.900 0.245 0.000 0.977 20 G CA 0.137 45.352 45.100 0.191 0.000 0.652 20 G HN 0.362 nan 8.290 nan 0.000 0.531 21 K N -0.178 120.275 120.400 0.088 0.000 2.371 21 K HA 0.767 5.087 4.320 0.000 0.000 0.251 21 K C -0.641 175.785 176.600 -0.290 0.000 0.934 21 K CA -0.729 55.543 56.287 -0.024 0.000 0.798 21 K CB 2.884 35.358 32.500 -0.043 0.000 1.204 21 K HN 0.192 nan 8.250 nan 0.000 0.427 22 V N 0.735 120.305 119.914 -0.573 0.000 2.656 22 V HA 0.263 4.383 4.120 0.000 0.000 0.307 22 V C 0.257 176.005 176.094 -0.576 0.000 1.051 22 V CA -0.914 60.933 62.300 -0.755 0.000 0.893 22 V CB 2.047 33.116 31.823 -1.255 0.000 0.999 22 V HN 0.869 nan 8.190 nan 0.000 0.426 23 S N 2.806 118.361 115.700 -0.242 0.000 2.558 23 S HA 0.057 4.527 4.470 0.000 0.000 0.288 23 S C 1.134 175.808 174.600 0.123 0.000 1.318 23 S CA -0.112 58.060 58.200 -0.047 0.000 1.056 23 S CB 0.221 63.417 63.200 -0.006 0.000 0.853 23 S HN 0.648 nan 8.310 nan 0.000 0.505 24 I N 3.658 124.353 120.570 0.208 0.000 2.423 24 I HA -0.077 4.093 4.170 0.000 0.000 0.254 24 I C 1.950 178.174 176.117 0.179 0.000 1.151 24 I CA 1.531 63.003 61.300 0.287 0.000 1.421 24 I CB -0.275 37.832 38.000 0.179 0.000 1.079 24 I HN 0.694 nan 8.210 nan 0.000 0.431 25 E N 0.529 120.802 120.200 0.122 0.000 2.338 25 E HA -0.167 4.183 4.350 0.000 0.000 0.197 25 E C 1.531 178.192 176.600 0.102 0.000 1.007 25 E CA 0.785 57.238 56.400 0.088 0.000 0.849 25 E CB -0.198 29.539 29.700 0.062 0.000 0.774 25 E HN 0.671 nan 8.360 nan 0.000 0.506 26 E N 0.096 120.381 120.200 0.142 0.000 2.481 26 E HA 0.011 4.361 4.350 0.000 0.000 0.198 26 E C 1.633 178.276 176.600 0.072 0.000 1.027 26 E CA -0.258 56.227 56.400 0.141 0.000 0.900 26 E CB 0.165 29.976 29.700 0.185 0.000 0.993 26 E HN 0.019 nan 8.360 nan 0.000 0.482 27 L N 1.165 122.459 121.223 0.118 0.000 2.012 27 L HA -0.072 4.268 4.340 0.000 0.000 0.210 27 L C 2.133 178.958 176.870 -0.074 0.000 1.073 27 L CA 2.261 57.035 54.840 -0.109 0.000 0.748 27 L CB -0.916 40.957 42.059 -0.309 0.000 0.891 27 L HN 0.120 nan 8.230 nan 0.000 0.431 28 G N -1.539 107.251 108.800 -0.016 0.000 2.446 28 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 28 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 28 G C 1.593 176.514 174.900 0.035 0.000 1.168 28 G CA 0.999 46.108 45.100 0.015 0.000 0.771 28 G HN 0.490 nan 8.290 nan 0.000 0.551 29 S N 1.020 116.748 115.700 0.047 0.000 2.370 29 S HA -0.056 4.414 4.470 0.000 0.000 0.226 29 S C 2.769 177.394 174.600 0.042 0.000 1.033 29 S CA 1.350 59.621 58.200 0.118 0.000 1.011 29 S CB -0.404 62.959 63.200 0.272 0.000 0.852 29 S HN 0.622 nan 8.310 nan 0.000 0.457 30 A N 1.309 123.920 122.820 -0.348 0.000 1.898 30 A HA 0.037 4.357 4.320 0.000 0.000 0.216 30 A C 2.130 179.781 177.584 0.111 0.000 1.181 30 A CA 1.056 52.743 52.037 -0.583 0.000 0.620 30 A CB -0.705 17.641 19.000 -1.089 0.000 0.819 30 A HN 0.436 nan 8.150 nan 0.000 0.442 31 L N -1.023 120.327 121.223 0.213 0.000 2.017 31 L HA -0.211 4.129 4.340 0.000 0.000 0.208 31 L C 2.859 179.863 176.870 0.222 0.000 1.073 31 L CA 1.694 56.703 54.840 0.283 0.000 0.745 31 L CB -0.476 41.694 42.059 0.184 0.000 0.894 31 L HN 0.327 nan 8.230 nan 0.000 0.432 32 R N -0.632 119.957 120.500 0.148 0.000 2.096 32 R HA -0.113 4.227 4.340 0.000 0.000 0.235 32 R C 2.471 178.861 176.300 0.150 0.000 1.127 32 R CA 1.402 57.581 56.100 0.131 0.000 0.968 32 R CB -0.357 30.004 30.300 0.103 0.000 0.861 32 R HN 0.246 nan 8.270 nan 0.000 0.440 33 S N 0.869 116.674 115.700 0.176 0.000 2.400 33 S HA -0.063 4.407 4.470 0.000 0.000 0.232 33 S C 1.451 176.148 174.600 0.162 0.000 1.025 33 S CA 0.955 59.270 58.200 0.191 0.000 0.993 33 S CB 0.013 63.392 63.200 0.298 0.000 0.808 33 S HN 0.260 nan 8.310 nan 0.000 0.478 34 L N 0.457 121.778 121.223 0.164 0.000 2.741 34 L HA 0.303 4.643 4.340 0.000 0.000 0.237 34 L C 1.283 178.303 176.870 0.250 0.000 1.178 34 L CA 0.116 55.033 54.840 0.129 0.000 0.973 34 L CB -0.069 41.910 42.059 -0.134 0.000 1.255 34 L HN 0.452 nan 8.230 nan 0.000 0.498 35 G N 0.655 109.577 108.800 0.203 0.000 2.132 35 G HA2 -0.242 3.718 3.960 0.000 0.000 0.228 35 G HA3 -0.242 3.718 3.960 0.000 0.000 0.228 35 G C 0.035 175.009 174.900 0.123 0.000 1.000 35 G CA -0.186 45.007 45.100 0.156 0.000 0.693 35 G HN 0.364 nan 8.290 nan 0.000 0.515 36 K N -0.092 120.391 120.400 0.138 0.000 2.324 36 K HA 0.491 4.812 4.320 0.000 0.000 0.253 36 K C -0.884 175.741 176.600 0.043 0.000 0.932 36 K CA -0.960 55.347 56.287 0.033 0.000 0.799 36 K CB 1.030 33.480 32.500 -0.083 0.000 1.154 36 K HN 0.047 nan 8.250 nan 0.000 0.425 37 N N 3.652 122.360 118.700 0.013 0.000 2.904 37 N HA 0.214 4.954 4.740 0.000 0.000 0.257 37 N C -2.670 172.842 175.510 0.003 0.000 1.363 37 N CA -1.512 51.549 53.050 0.019 0.000 0.856 37 N CB 0.905 39.404 38.487 0.019 0.000 1.166 37 N HN 0.334 nan 8.380 nan 0.000 0.499 38 P HA 0.071 nan 4.420 nan 0.000 0.271 38 P C 0.385 177.685 177.300 0.000 0.000 1.218 38 P CA -0.113 62.983 63.100 -0.007 0.000 0.780 38 P CB 0.664 32.358 31.700 -0.009 0.000 0.901 39 T N -0.331 114.220 114.554 -0.005 0.000 2.766 39 T HA 0.098 4.448 4.350 0.000 0.000 0.295 39 T C 1.329 176.029 174.700 -0.001 0.000 1.024 39 T CA -0.271 61.828 62.100 -0.002 0.000 1.018 39 T CB 0.014 68.877 68.868 -0.007 0.000 1.002 39 T HN 0.176 nan 8.240 nan 0.000 0.532 40 N N 0.764 119.465 118.700 0.002 0.000 2.104 40 N HA -0.060 4.680 4.740 0.000 0.000 0.190 40 N C 2.206 177.715 175.510 -0.001 0.000 1.024 40 N CA 1.641 54.693 53.050 0.003 0.000 0.853 40 N CB -1.075 37.415 38.487 0.006 0.000 1.008 40 N HN 0.813 nan 8.380 nan 0.000 0.424 41 A N 1.085 123.902 122.820 -0.005 0.000 1.883 41 A HA -0.174 4.147 4.320 0.000 0.000 0.217 41 A C 2.099 179.677 177.584 -0.010 0.000 1.186 41 A CA 1.633 53.666 52.037 -0.007 0.000 0.624 41 A CB -0.620 18.375 19.000 -0.009 0.000 0.822 41 A HN 0.361 nan 8.150 nan 0.000 0.444 42 E N -0.863 119.329 120.200 -0.013 0.000 2.051 42 E HA -0.179 4.171 4.350 0.000 0.000 0.192 42 E C 1.950 178.539 176.600 -0.019 0.000 0.991 42 E CA 1.194 57.583 56.400 -0.018 0.000 0.799 42 E CB -0.254 29.433 29.700 -0.022 0.000 0.748 42 E HN 0.462 nan 8.360 nan 0.000 0.449 43 L N 1.543 122.757 121.223 -0.015 0.000 2.083 43 L HA -0.159 4.181 4.340 0.000 0.000 0.209 43 L C 1.597 178.459 176.870 -0.014 0.000 1.083 43 L CA 1.775 56.605 54.840 -0.016 0.000 0.752 43 L CB -0.471 41.584 42.059 -0.007 0.000 0.899 43 L HN -0.002 nan 8.230 nan 0.000 0.433 44 N N -1.458 117.238 118.700 -0.008 0.000 2.166 44 N HA -0.152 4.588 4.740 0.000 0.000 0.186 44 N C 1.643 177.149 175.510 -0.007 0.000 1.019 44 N CA 1.740 54.788 53.050 -0.004 0.000 0.856 44 N CB -0.200 38.286 38.487 -0.001 0.000 0.993 44 N HN 0.362 nan 8.380 nan 0.000 0.426 45 T N 0.540 115.088 114.554 -0.011 0.000 2.746 45 T HA -0.031 4.320 4.350 0.000 0.000 0.267 45 T C 1.897 176.588 174.700 -0.015 0.000 1.039 45 T CA 0.824 62.916 62.100 -0.012 0.000 1.142 45 T CB -0.224 68.635 68.868 -0.015 0.000 0.866 45 T HN 0.179 nan 8.240 nan 0.000 0.444 46 I N 0.708 121.265 120.570 -0.022 0.000 2.142 46 I HA -0.194 3.976 4.170 0.000 0.000 0.240 46 I C 2.552 178.653 176.117 -0.026 0.000 1.078 46 I CA 1.417 62.699 61.300 -0.030 0.000 1.343 46 I CB -0.299 37.674 38.000 -0.045 0.000 1.046 46 I HN 0.171 nan 8.210 nan 0.000 0.405 47 K N 0.741 121.128 120.400 -0.022 0.000 2.063 47 K HA -0.155 4.165 4.320 0.000 0.000 0.208 47 K C 2.158 178.761 176.600 0.005 0.000 1.048 47 K CA 1.577 57.860 56.287 -0.008 0.000 0.928 47 K CB -0.549 31.952 32.500 0.002 0.000 0.713 47 K HN 0.479 nan 8.250 nan 0.000 0.442 48 G N 0.868 109.669 108.800 0.002 0.000 2.408 48 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 48 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 48 G C 1.302 176.206 174.900 0.006 0.000 1.150 48 G CA 0.428 45.532 45.100 0.006 0.000 0.776 48 G HN 0.305 nan 8.290 nan 0.000 0.542 49 Q N -0.348 119.452 119.800 0.001 0.000 2.119 49 Q HA 0.086 4.426 4.340 0.000 0.000 0.201 49 Q C 2.616 178.621 176.000 0.008 0.000 0.972 49 Q CA 0.664 56.468 55.803 0.001 0.000 0.847 49 Q CB -0.196 28.539 28.738 -0.006 0.000 0.903 49 Q HN 0.441 nan 8.270 nan 0.000 0.433 50 L N 0.232 121.461 121.223 0.011 0.000 2.141 50 L HA -0.108 4.233 4.340 0.000 0.000 0.209 50 L C 0.631 177.523 176.870 0.036 0.000 1.094 50 L CA 0.341 55.197 54.840 0.027 0.000 0.763 50 L CB -0.460 41.619 42.059 0.033 0.000 0.908 50 L HN 0.349 nan 8.230 nan 0.000 0.437 51 N N -0.096 118.622 118.700 0.030 0.000 2.714 51 N HA -0.182 4.558 4.740 0.000 0.000 0.252 51 N C -0.649 174.886 175.510 0.041 0.000 1.014 51 N CA 0.713 53.781 53.050 0.030 0.000 0.735 51 N CB -0.386 38.115 38.487 0.023 0.000 0.924 51 N HN 0.479 nan 8.380 nan 0.000 0.540 52 A N -0.053 122.799 122.820 0.054 0.000 2.587 52 A HA 0.591 4.912 4.320 0.000 0.000 0.293 52 A C 0.715 178.345 177.584 0.078 0.000 1.087 52 A CA -0.279 51.799 52.037 0.068 0.000 0.692 52 A CB 1.116 20.170 19.000 0.091 0.000 1.291 52 A HN 0.341 nan 8.150 nan 0.000 0.407 53 K N -0.026 120.416 120.400 0.069 0.000 2.379 53 K HA 0.215 4.535 4.320 0.000 0.000 0.194 53 K C -0.007 176.644 176.600 0.085 0.000 1.031 53 K CA 0.985 57.312 56.287 0.066 0.000 1.037 53 K CB 0.135 32.660 32.500 0.041 0.000 0.824 53 K HN 0.730 nan 8.250 nan 0.000 0.516 54 E N 0.561 120.823 120.200 0.104 0.000 2.449 54 E HA 0.466 4.816 4.350 0.000 0.000 0.278 54 E C -1.069 175.656 176.600 0.207 0.000 0.992 54 E CA -1.285 55.172 56.400 0.095 0.000 0.807 54 E CB 1.175 30.868 29.700 -0.012 0.000 1.350 54 E HN 0.096 nan 8.360 nan 0.000 0.462 55 F N -0.799 119.199 119.950 0.080 0.000 2.599 55 F HA 0.651 5.178 4.527 0.000 0.000 0.311 55 F C -1.050 174.879 175.800 0.216 0.000 1.076 55 F CA -1.140 56.932 58.000 0.120 0.000 0.937 55 F CB 1.277 40.351 39.000 0.123 0.000 1.282 55 F HN 0.461 nan 8.300 nan 0.000 0.460 56 D N 1.724 122.286 120.400 0.270 0.000 2.487 56 D HA 0.245 4.886 4.640 0.000 0.000 0.262 56 D C 0.842 177.052 176.300 -0.150 0.000 1.130 56 D CA -0.649 53.401 54.000 0.082 0.000 1.038 56 D CB 0.760 41.571 40.800 0.018 0.000 1.142 56 D HN 0.656 nan 8.370 nan 0.000 0.575 57 L N 0.505 121.290 121.223 -0.730 0.000 2.046 57 L HA 0.043 4.383 4.340 0.000 0.000 0.208 57 L C 2.141 178.907 176.870 -0.174 0.000 1.077 57 L CA 2.416 56.777 54.840 -0.799 0.000 0.747 57 L CB -1.236 40.350 42.059 -0.788 0.000 0.896 57 L HN 0.588 nan 8.230 nan 0.000 0.432 58 A N -1.462 121.293 122.820 -0.107 0.000 1.908 58 A HA -0.223 4.097 4.320 0.000 0.000 0.218 58 A C 2.284 179.889 177.584 0.035 0.000 1.181 58 A CA 2.400 54.422 52.037 -0.025 0.000 0.627 58 A CB -1.267 17.722 19.000 -0.019 0.000 0.818 58 A HN 0.516 nan 8.150 nan 0.000 0.445 59 T N -0.849 113.760 114.554 0.091 0.000 2.708 59 T HA -0.121 4.229 4.350 0.000 0.000 0.266 59 T C 1.620 176.429 174.700 0.181 0.000 1.037 59 T CA 1.546 63.728 62.100 0.138 0.000 1.146 59 T CB -0.396 68.594 68.868 0.204 0.000 0.865 59 T HN 0.452 nan 8.240 nan 0.000 0.435 60 F N 2.267 122.284 119.950 0.113 0.000 2.126 60 F HA -0.078 4.449 4.527 0.000 0.000 0.299 60 F C 2.099 177.935 175.800 0.061 0.000 1.096 60 F CA 1.243 59.303 58.000 0.099 0.000 1.255 60 F CB -0.378 38.816 39.000 0.322 0.000 0.997 60 F HN 0.033 nan 8.300 nan 0.000 0.479 61 K N -0.649 119.745 120.400 -0.010 0.000 2.032 61 K HA -0.160 4.160 4.320 0.000 0.000 0.209 61 K C 2.003 178.572 176.600 -0.051 0.000 1.048 61 K CA 2.126 58.353 56.287 -0.100 0.000 0.927 61 K CB -0.648 31.827 32.500 -0.042 0.000 0.712 61 K HN 0.247 nan 8.250 nan 0.000 0.441 62 T N 0.965 115.507 114.554 -0.019 0.000 2.708 62 T HA -0.117 4.233 4.350 0.000 0.000 0.266 62 T C 2.023 176.699 174.700 -0.039 0.000 1.037 62 T CA 1.299 63.387 62.100 -0.020 0.000 1.146 62 T CB -0.206 68.660 68.868 -0.004 0.000 0.865 62 T HN -0.051 nan 8.240 nan 0.000 0.435 63 V N 0.376 120.267 119.914 -0.038 0.000 2.295 63 V HA -0.157 3.964 4.120 0.000 0.000 0.246 63 V C 2.042 178.085 176.094 -0.085 0.000 1.049 63 V CA 1.600 63.865 62.300 -0.058 0.000 1.024 63 V CB -0.691 31.096 31.823 -0.059 0.000 0.648 63 V HN 0.518 nan 8.190 nan 0.000 0.447 64 Y N 1.086 121.233 120.300 -0.256 0.000 2.293 64 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 64 Y C 2.501 178.288 175.900 -0.189 0.000 1.137 64 Y CA 1.410 59.335 58.100 -0.293 0.000 1.202 64 Y CB -0.033 38.098 38.460 -0.548 0.000 0.990 64 Y HN 0.033 nan 8.280 nan 0.000 0.537 65 R N 1.083 121.494 120.500 -0.148 0.000 2.307 65 R HA 0.002 4.342 4.340 0.000 0.000 0.199 65 R C 0.298 176.490 176.300 -0.181 0.000 1.000 65 R CA 0.335 56.337 56.100 -0.165 0.000 1.023 65 R CB -0.340 29.928 30.300 -0.053 0.000 0.908 65 R HN 0.185 nan 8.270 nan 0.000 0.473 66 K N 0.928 121.224 120.400 -0.175 0.000 2.230 66 K HA 0.091 4.411 4.320 0.000 0.000 0.253 66 K C -1.946 174.549 176.600 -0.175 0.000 1.008 66 K CA -2.129 54.073 56.287 -0.141 0.000 0.910 66 K CB -0.129 32.306 32.500 -0.110 0.000 0.994 66 K HN -0.152 nan 8.250 nan 0.000 0.495 67 P HA 0.171 nan 4.420 nan 0.000 0.246 67 P C -0.212 177.020 177.300 -0.113 0.000 1.686 67 P CA 0.006 63.035 63.100 -0.118 0.000 0.867 67 P CB -0.329 31.323 31.700 -0.081 0.000 1.733 68 I N 0.223 120.708 120.570 -0.142 0.000 2.710 68 I HA -0.059 4.111 4.170 0.000 0.000 0.286 68 I C 1.209 177.262 176.117 -0.106 0.000 1.181 68 I CA 0.081 61.312 61.300 -0.116 0.000 1.430 68 I CB 0.271 38.193 38.000 -0.130 0.000 1.367 68 I HN -0.080 nan 8.210 nan 0.000 0.577 69 K N 4.936 125.295 120.400 -0.068 0.000 2.451 69 K HA 0.071 4.392 4.320 0.000 0.000 0.280 69 K C 0.410 176.983 176.600 -0.044 0.000 1.020 69 K CA -0.045 56.212 56.287 -0.051 0.000 1.008 69 K CB 0.328 32.810 32.500 -0.031 0.000 0.917 69 K HN 0.715 nan 8.250 nan 0.000 0.478 70 T N 0.199 114.729 114.554 -0.040 0.000 2.816 70 T HA 0.149 4.499 4.350 0.000 0.000 0.282 70 T C -1.842 172.857 174.700 -0.002 0.000 0.993 70 T CA -1.793 60.296 62.100 -0.018 0.000 0.994 70 T CB 0.976 69.835 68.868 -0.016 0.000 1.025 70 T HN 0.219 nan 8.240 nan 0.000 0.529 71 P HA -0.106 nan 4.420 nan 0.000 0.215 71 P C 1.879 179.185 177.300 0.009 0.000 1.153 71 P CA 1.621 64.728 63.100 0.012 0.000 0.853 71 P CB -0.380 31.331 31.700 0.018 0.000 0.788 72 T N -2.569 111.989 114.554 0.008 0.000 2.833 72 T HA -0.137 4.213 4.350 0.000 0.000 0.269 72 T C 1.594 176.298 174.700 0.006 0.000 1.054 72 T CA 1.070 63.175 62.100 0.008 0.000 1.135 72 T CB -1.007 67.865 68.868 0.006 0.000 0.869 72 T HN 0.227 nan 8.240 nan 0.000 0.466 73 E N 1.078 121.278 120.200 -0.000 0.000 2.409 73 E HA -0.056 4.294 4.350 0.000 0.000 0.198 73 E C 2.073 178.673 176.600 -0.000 0.000 1.024 73 E CA 0.613 57.011 56.400 -0.004 0.000 0.861 73 E CB -0.073 29.618 29.700 -0.015 0.000 0.788 73 E HN 0.692 nan 8.360 nan 0.000 0.521 74 Q N -0.708 119.096 119.800 0.006 0.000 2.319 74 Q HA 0.117 4.457 4.340 0.000 0.000 0.209 74 Q C 1.813 177.829 176.000 0.026 0.000 0.884 74 Q CA -0.057 55.753 55.803 0.011 0.000 0.938 74 Q CB 0.736 29.480 28.738 0.010 0.000 1.098 74 Q HN 0.053 nan 8.270 nan 0.000 0.517 75 S N 1.644 117.362 115.700 0.031 0.000 2.359 75 S HA -0.215 4.255 4.470 0.000 0.000 0.224 75 S C 1.819 176.454 174.600 0.059 0.000 1.035 75 S CA 1.720 59.951 58.200 0.050 0.000 1.018 75 S CB -0.115 63.110 63.200 0.042 0.000 0.876 75 S HN 0.213 nan 8.310 nan 0.000 0.448 76 K N 1.752 122.176 120.400 0.040 0.000 2.002 76 K HA -0.068 4.252 4.320 0.000 0.000 0.209 76 K C 2.039 178.658 176.600 0.032 0.000 1.048 76 K CA 1.795 58.105 56.287 0.038 0.000 0.930 76 K CB -0.505 32.009 32.500 0.023 0.000 0.714 76 K HN 0.402 nan 8.250 nan 0.000 0.438 77 E N -0.463 119.747 120.200 0.016 0.000 2.110 77 E HA -0.162 4.188 4.350 0.000 0.000 0.193 77 E C 1.945 178.539 176.600 -0.011 0.000 0.988 77 E CA 1.343 57.741 56.400 -0.003 0.000 0.804 77 E CB -0.019 29.672 29.700 -0.014 0.000 0.745 77 E HN 0.367 nan 8.360 nan 0.000 0.458 78 M N 0.230 119.844 119.600 0.024 0.000 2.132 78 M HA -0.156 4.324 4.480 0.000 0.000 0.263 78 M C 2.455 178.831 176.300 0.127 0.000 1.065 78 M CA 1.058 56.386 55.300 0.048 0.000 1.122 78 M CB -0.292 32.399 32.600 0.152 0.000 1.365 78 M HN 0.261 nan 8.290 nan 0.000 0.411 79 L N 0.075 121.395 121.223 0.162 0.000 2.093 79 L HA -0.232 4.109 4.340 0.000 0.000 0.208 79 L C 1.851 178.782 176.870 0.101 0.000 1.085 79 L CA 1.393 56.356 54.840 0.205 0.000 0.755 79 L CB -0.594 41.575 42.059 0.184 0.000 0.904 79 L HN 0.277 nan 8.230 nan 0.000 0.435 80 D N 0.106 120.532 120.400 0.043 0.000 2.123 80 D HA -0.175 4.465 4.640 0.000 0.000 0.196 80 D C 2.165 178.432 176.300 -0.055 0.000 0.992 80 D CA 1.468 55.469 54.000 0.002 0.000 0.833 80 D CB 0.006 40.802 40.800 -0.007 0.000 0.954 80 D HN 0.338 nan 8.370 nan 0.000 0.455 81 A N 0.193 122.946 122.820 -0.112 0.000 1.858 81 A HA -0.176 4.144 4.320 0.000 0.000 0.216 81 A C 2.084 179.493 177.584 -0.292 0.000 1.190 81 A CA 1.141 53.042 52.037 -0.226 0.000 0.617 81 A CB -1.011 17.786 19.000 -0.338 0.000 0.827 81 A HN 0.151 nan 8.150 nan 0.000 0.443 82 F N -0.421 119.375 119.950 -0.257 0.000 2.186 82 F HA -0.051 4.476 4.527 0.000 0.000 0.299 82 F C 2.361 177.763 175.800 -0.663 0.000 1.090 82 F CA 1.552 59.205 58.000 -0.578 0.000 1.307 82 F CB -0.379 38.047 39.000 -0.958 0.000 1.019 82 F HN 0.156 nan 8.300 nan 0.000 0.489 83 R N 1.025 121.398 120.500 -0.212 0.000 2.096 83 R HA -0.084 4.257 4.340 0.000 0.000 0.235 83 R C 2.060 178.342 176.300 -0.030 0.000 1.127 83 R CA 1.495 57.566 56.100 -0.048 0.000 0.968 83 R CB -0.943 29.388 30.300 0.052 0.000 0.861 83 R HN 0.170 nan 8.270 nan 0.000 0.440 84 A N -0.233 122.553 122.820 -0.058 0.000 2.066 84 A HA 0.027 4.347 4.320 0.000 0.000 0.218 84 A C 1.871 179.431 177.584 -0.040 0.000 1.157 84 A CA 0.986 52.998 52.037 -0.042 0.000 0.670 84 A CB -0.275 18.691 19.000 -0.057 0.000 0.804 84 A HN 0.351 nan 8.150 nan 0.000 0.453 85 L N -0.580 120.607 121.223 -0.060 0.000 2.585 85 L HA 0.107 4.447 4.340 0.000 0.000 0.226 85 L C 0.289 177.173 176.870 0.024 0.000 1.113 85 L CA -0.125 54.700 54.840 -0.025 0.000 0.876 85 L CB 0.043 42.083 42.059 -0.031 0.000 1.072 85 L HN 0.164 nan 8.230 nan 0.000 0.468 86 D N 1.216 121.639 120.400 0.037 0.000 2.402 86 D HA 0.041 4.681 4.640 0.000 0.000 0.235 86 D C 0.924 177.281 176.300 0.096 0.000 1.226 86 D CA 0.142 54.221 54.000 0.133 0.000 0.918 86 D CB 0.894 41.843 40.800 0.249 0.000 1.043 86 D HN 0.106 nan 8.370 nan 0.000 0.506 87 K N 2.200 122.648 120.400 0.079 0.000 2.155 87 K HA -0.107 4.213 4.320 0.000 0.000 0.203 87 K C 0.939 177.569 176.600 0.051 0.000 1.052 87 K CA 1.002 57.321 56.287 0.053 0.000 0.948 87 K CB 0.387 32.912 32.500 0.041 0.000 0.728 87 K HN 0.303 nan 8.250 nan 0.000 0.448 88 E N -0.543 119.694 120.200 0.061 0.000 2.452 88 E HA 0.084 4.435 4.350 0.000 0.000 0.197 88 E C 0.777 177.405 176.600 0.048 0.000 1.022 88 E CA 0.439 56.866 56.400 0.045 0.000 0.890 88 E CB 0.663 30.385 29.700 0.037 0.000 0.918 88 E HN 0.379 nan 8.360 nan 0.000 0.496 89 G N 1.470 110.313 108.800 0.071 0.000 2.198 89 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 89 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 89 G C 0.450 175.379 174.900 0.049 0.000 1.025 89 G CA 0.520 45.663 45.100 0.071 0.000 0.769 89 G HN 0.210 nan 8.290 nan 0.000 0.507 90 N N 0.097 118.820 118.700 0.039 0.000 2.187 90 N HA 0.340 5.080 4.740 0.000 0.000 0.212 90 N C 1.664 177.128 175.510 -0.075 0.000 1.152 90 N CA 1.053 54.098 53.050 -0.009 0.000 0.872 90 N CB 0.488 38.968 38.487 -0.012 0.000 1.025 90 N HN 1.418 nan 8.380 nan 0.000 0.514 91 G N 1.031 109.774 108.800 -0.096 0.000 2.136 91 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 91 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 91 G C 0.256 174.731 174.900 -0.707 0.000 0.989 91 G CA 0.871 45.690 45.100 -0.468 0.000 0.682 91 G HN 0.509 nan 8.290 nan 0.000 0.522 92 T N -1.969 112.479 114.554 -0.178 0.000 2.924 92 T HA 0.810 5.160 4.350 0.000 0.000 0.291 92 T C -0.210 174.623 174.700 0.221 0.000 1.045 92 T CA -0.731 61.340 62.100 -0.049 0.000 1.015 92 T CB 3.060 71.901 68.868 -0.046 0.000 1.103 92 T HN 0.859 nan 8.240 nan 0.000 0.496 93 I N 0.728 121.403 120.570 0.176 0.000 2.865 93 I HA 0.325 4.495 4.170 0.000 0.000 0.302 93 I C -0.866 175.279 176.117 0.046 0.000 1.140 93 I CA -1.011 60.375 61.300 0.142 0.000 1.021 93 I CB 2.421 40.534 38.000 0.188 0.000 1.233 93 I HN 0.693 nan 8.210 nan 0.000 0.427 94 Q N 4.681 124.502 119.800 0.035 0.000 2.313 94 Q HA 0.027 4.367 4.340 0.000 0.000 0.266 94 Q C 0.624 176.616 176.000 -0.013 0.000 0.989 94 Q CA 0.337 56.144 55.803 0.007 0.000 0.890 94 Q CB 1.109 29.853 28.738 0.010 0.000 1.200 94 Q HN 0.678 nan 8.270 nan 0.000 0.396 95 E N 2.575 122.755 120.200 -0.034 0.000 2.130 95 E HA -0.255 4.096 4.350 0.000 0.000 0.196 95 E C 1.385 177.963 176.600 -0.036 0.000 0.998 95 E CA 1.305 57.671 56.400 -0.057 0.000 0.806 95 E CB 0.213 29.879 29.700 -0.057 0.000 0.738 95 E HN 0.726 nan 8.360 nan 0.000 0.459 96 A N 0.855 123.665 122.820 -0.018 0.000 1.902 96 A HA -0.236 4.084 4.320 0.000 0.000 0.217 96 A C 2.045 179.626 177.584 -0.005 0.000 1.181 96 A CA 1.810 53.842 52.037 -0.009 0.000 0.623 96 A CB -0.516 18.481 19.000 -0.004 0.000 0.818 96 A HN 0.273 nan 8.150 nan 0.000 0.443 97 E N -0.286 119.915 120.200 0.001 0.000 2.047 97 E HA -0.140 4.210 4.350 0.000 0.000 0.191 97 E C 1.802 178.408 176.600 0.011 0.000 0.987 97 E CA 1.105 57.510 56.400 0.009 0.000 0.799 97 E CB -0.470 29.242 29.700 0.020 0.000 0.752 97 E HN 0.374 nan 8.360 nan 0.000 0.449 98 L N 1.018 122.246 121.223 0.008 0.000 1.990 98 L HA -0.202 4.138 4.340 0.000 0.000 0.213 98 L C 2.213 179.078 176.870 -0.008 0.000 1.072 98 L CA 2.023 56.865 54.840 0.004 0.000 0.755 98 L CB -0.526 41.486 42.059 -0.078 0.000 0.889 98 L HN 0.053 nan 8.230 nan 0.000 0.432 99 R N -1.068 119.421 120.500 -0.020 0.000 2.091 99 R HA -0.208 4.132 4.340 0.000 0.000 0.238 99 R C 2.328 178.632 176.300 0.006 0.000 1.136 99 R CA 1.972 58.069 56.100 -0.005 0.000 0.959 99 R CB -0.422 29.875 30.300 -0.006 0.000 0.856 99 R HN 0.554 nan 8.270 nan 0.000 0.437 100 Q N 0.249 120.051 119.800 0.004 0.000 2.084 100 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 100 Q C 2.170 178.173 176.000 0.005 0.000 0.978 100 Q CA 1.230 57.035 55.803 0.004 0.000 0.844 100 Q CB 0.006 28.745 28.738 0.003 0.000 0.898 100 Q HN 0.349 nan 8.270 nan 0.000 0.426 101 L N -0.038 121.188 121.223 0.004 0.000 2.005 101 L HA -0.183 4.157 4.340 0.000 0.000 0.207 101 L C 2.271 179.144 176.870 0.005 0.000 1.072 101 L CA 0.873 55.712 54.840 -0.003 0.000 0.744 101 L CB -0.478 41.573 42.059 -0.013 0.000 0.895 101 L HN 0.272 nan 8.230 nan 0.000 0.433 102 L N -0.404 120.831 121.223 0.021 0.000 2.081 102 L HA -0.267 4.074 4.340 0.000 0.000 0.212 102 L C 2.427 179.315 176.870 0.030 0.000 1.080 102 L CA 1.421 56.284 54.840 0.039 0.000 0.754 102 L CB -0.373 41.724 42.059 0.064 0.000 0.893 102 L HN 0.311 nan 8.230 nan 0.000 0.433 103 L N -1.180 120.056 121.223 0.022 0.000 2.298 103 L HA 0.001 4.341 4.340 0.000 0.000 0.209 103 L C 1.783 178.661 176.870 0.013 0.000 1.084 103 L CA 0.537 55.389 54.840 0.019 0.000 0.816 103 L CB -0.107 41.962 42.059 0.017 0.000 0.967 103 L HN 0.305 nan 8.230 nan 0.000 0.460 104 N N -1.213 117.492 118.700 0.008 0.000 2.227 104 N HA 0.192 4.932 4.740 0.000 0.000 0.196 104 N C -0.024 175.487 175.510 0.001 0.000 1.142 104 N CA 0.182 53.234 53.050 0.004 0.000 0.887 104 N CB 1.619 40.107 38.487 0.003 0.000 1.022 104 N HN 0.033 nan 8.380 nan 0.000 0.500 105 L N -0.275 120.947 121.223 -0.001 0.000 2.309 105 L HA 0.535 4.875 4.340 0.000 0.000 0.261 105 L C 1.388 178.254 176.870 -0.006 0.000 1.021 105 L CA -0.103 54.733 54.840 -0.007 0.000 0.823 105 L CB 0.607 42.658 42.059 -0.014 0.000 1.366 105 L HN 0.284 nan 8.230 nan 0.000 0.423 106 G N 1.460 110.254 108.800 -0.010 0.000 2.596 106 G HA2 -0.269 3.692 3.960 0.000 0.000 0.295 106 G HA3 -0.269 3.692 3.960 0.000 0.000 0.295 106 G C -0.142 174.757 174.900 -0.002 0.000 1.240 106 G CA 0.173 45.267 45.100 -0.010 0.000 0.985 106 G HN 0.601 nan 8.290 nan 0.000 0.555 107 D N 2.462 122.862 120.400 0.000 0.000 2.688 107 D HA 0.522 5.162 4.640 0.000 0.000 0.228 107 D C 0.999 177.308 176.300 0.015 0.000 1.116 107 D CA 0.846 54.850 54.000 0.007 0.000 1.023 107 D CB -0.115 40.690 40.800 0.008 0.000 1.100 107 D HN 0.889 nan 8.370 nan 0.000 0.487 108 A N 1.800 124.628 122.820 0.013 0.000 2.567 108 A HA 0.089 4.409 4.320 0.000 0.000 0.240 108 A C 0.669 178.269 177.584 0.026 0.000 1.053 108 A CA 0.075 52.123 52.037 0.018 0.000 0.755 108 A CB 0.118 19.127 19.000 0.014 0.000 0.978 108 A HN 0.507 nan 8.150 nan 0.000 0.507 109 L N 1.952 123.196 121.223 0.034 0.000 2.456 109 L HA 0.374 4.714 4.340 0.000 0.000 0.257 109 L C 1.388 178.278 176.870 0.034 0.000 1.162 109 L CA -0.443 54.421 54.840 0.041 0.000 0.808 109 L CB 0.603 42.697 42.059 0.057 0.000 1.136 109 L HN 0.885 nan 8.230 nan 0.000 0.466 110 T N -2.816 111.759 114.554 0.034 0.000 2.882 110 T HA 0.044 4.394 4.350 0.000 0.000 0.287 110 T C 1.185 175.904 174.700 0.031 0.000 1.014 110 T CA -0.120 61.997 62.100 0.029 0.000 1.049 110 T CB 1.511 70.395 68.868 0.026 0.000 1.001 110 T HN 0.667 nan 8.240 nan 0.000 0.525 111 S N 1.096 116.811 115.700 0.025 0.000 2.374 111 S HA -0.193 4.277 4.470 0.000 0.000 0.227 111 S C 2.238 176.854 174.600 0.027 0.000 1.037 111 S CA 2.081 60.296 58.200 0.024 0.000 1.024 111 S CB -1.016 62.195 63.200 0.018 0.000 0.861 111 S HN 0.858 nan 8.310 nan 0.000 0.456 112 S N 0.410 116.125 115.700 0.024 0.000 2.368 112 S HA -0.104 4.366 4.470 0.000 0.000 0.225 112 S C 1.805 176.424 174.600 0.031 0.000 1.030 112 S CA 1.590 59.804 58.200 0.023 0.000 0.999 112 S CB -0.617 62.593 63.200 0.016 0.000 0.844 112 S HN 0.731 nan 8.310 nan 0.000 0.459 113 E N 0.059 120.281 120.200 0.037 0.000 2.051 113 E HA -0.101 4.249 4.350 0.000 0.000 0.192 113 E C 2.148 178.788 176.600 0.067 0.000 0.991 113 E CA 1.524 57.954 56.400 0.049 0.000 0.799 113 E CB -0.218 29.514 29.700 0.052 0.000 0.748 113 E HN 0.372 nan 8.360 nan 0.000 0.449 114 V N 1.730 121.683 119.914 0.064 0.000 2.407 114 V HA -0.223 3.897 4.120 0.000 0.000 0.248 114 V C 2.119 178.254 176.094 0.068 0.000 1.055 114 V CA 1.624 63.969 62.300 0.074 0.000 1.049 114 V CB -0.411 31.445 31.823 0.055 0.000 0.662 114 V HN 0.212 nan 8.190 nan 0.000 0.455 115 E N -0.128 120.102 120.200 0.051 0.000 2.150 115 E HA -0.223 4.127 4.350 0.000 0.000 0.193 115 E C 2.167 178.800 176.600 0.056 0.000 0.985 115 E CA 1.098 57.525 56.400 0.045 0.000 0.814 115 E CB -0.125 29.595 29.700 0.032 0.000 0.752 115 E HN 0.718 nan 8.360 nan 0.000 0.466 116 E N 0.374 120.609 120.200 0.057 0.000 2.106 116 E HA -0.095 4.255 4.350 0.000 0.000 0.192 116 E C 2.225 178.881 176.600 0.094 0.000 0.984 116 E CA 0.369 56.805 56.400 0.060 0.000 0.806 116 E CB 0.041 29.765 29.700 0.039 0.000 0.750 116 E HN 0.130 nan 8.360 nan 0.000 0.458 117 L N 0.117 121.414 121.223 0.123 0.000 2.046 117 L HA -0.191 4.149 4.340 0.000 0.000 0.208 117 L C 2.419 179.417 176.870 0.213 0.000 1.077 117 L CA 0.832 55.792 54.840 0.200 0.000 0.747 117 L CB -0.211 42.010 42.059 0.270 0.000 0.896 117 L HN 0.274 nan 8.230 nan 0.000 0.432 118 M N -0.838 118.847 119.600 0.141 0.000 2.506 118 M HA -0.102 4.378 4.480 0.000 0.000 0.260 118 M C 2.084 178.433 176.300 0.081 0.000 1.104 118 M CA 1.075 56.433 55.300 0.097 0.000 1.112 118 M CB -0.745 31.883 32.600 0.046 0.000 1.401 118 M HN 0.127 nan 8.290 nan 0.000 0.473 119 K N 0.746 121.195 120.400 0.082 0.000 2.209 119 K HA -0.172 4.148 4.320 0.000 0.000 0.204 119 K C 0.927 177.571 176.600 0.074 0.000 1.048 119 K CA 1.198 57.525 56.287 0.067 0.000 0.940 119 K CB 0.261 32.798 32.500 0.062 0.000 0.729 119 K HN 0.042 nan 8.250 nan 0.000 0.451 120 E N -0.351 119.909 120.200 0.101 0.000 2.465 120 E HA 0.101 4.451 4.350 0.000 0.000 0.195 120 E C -1.289 175.371 176.600 0.100 0.000 1.028 120 E CA -0.035 56.425 56.400 0.099 0.000 0.899 120 E CB 1.116 30.887 29.700 0.119 0.000 1.032 120 E HN -0.080 nan 8.360 nan 0.000 0.468 121 V N 0.864 120.837 119.914 0.098 0.000 2.409 121 V HA 0.277 4.398 4.120 0.000 0.000 0.291 121 V C -0.005 176.114 176.094 0.042 0.000 1.020 121 V CA -0.882 61.474 62.300 0.092 0.000 0.848 121 V CB 1.762 33.648 31.823 0.104 0.000 0.990 121 V HN -0.003 nan 8.190 nan 0.000 0.430 122 S N 4.482 120.200 115.700 0.030 0.000 2.488 122 S HA 0.445 4.916 4.470 0.000 0.000 0.278 122 S C -0.373 174.224 174.600 -0.006 0.000 1.259 122 S CA -0.340 57.865 58.200 0.009 0.000 1.061 122 S CB 0.428 63.630 63.200 0.003 0.000 0.910 122 S HN 0.501 nan 8.310 nan 0.000 0.491 123 V N 5.729 125.638 119.914 -0.008 0.000 2.459 123 V HA 0.464 4.584 4.120 0.000 0.000 0.295 123 V C 0.578 176.664 176.094 -0.014 0.000 1.029 123 V CA -0.794 61.496 62.300 -0.016 0.000 0.874 123 V CB 1.603 33.418 31.823 -0.014 0.000 0.985 123 V HN 1.015 nan 8.190 nan 0.000 0.438 124 S N 3.543 119.232 115.700 -0.018 0.000 2.641 124 S HA 0.313 4.784 4.470 0.000 0.000 0.261 124 S C 1.449 176.042 174.600 -0.011 0.000 1.257 124 S CA 0.217 58.408 58.200 -0.016 0.000 0.983 124 S CB 1.027 64.216 63.200 -0.019 0.000 0.990 124 S HN 1.069 nan 8.310 nan 0.000 0.572 125 G N -0.757 108.037 108.800 -0.010 0.000 2.679 125 G HA2 -0.012 3.948 3.960 0.000 0.000 0.212 125 G HA3 -0.012 3.948 3.960 0.000 0.000 0.212 125 G C 0.562 175.458 174.900 -0.006 0.000 1.137 125 G CA 0.563 45.659 45.100 -0.007 0.000 0.787 125 G HN 0.776 nan 8.290 nan 0.000 0.534 126 D N -0.901 119.494 120.400 -0.007 0.000 2.440 126 D HA 0.269 4.909 4.640 0.000 0.000 0.216 126 D C 1.660 177.956 176.300 -0.006 0.000 1.150 126 D CA 0.352 54.349 54.000 -0.006 0.000 0.832 126 D CB -0.287 40.510 40.800 -0.005 0.000 0.992 126 D HN 0.196 nan 8.370 nan 0.000 0.502 127 G N -0.003 108.791 108.800 -0.009 0.000 2.136 127 G HA2 -0.128 3.832 3.960 0.000 0.000 0.242 127 G HA3 -0.128 3.832 3.960 0.000 0.000 0.242 127 G C 0.440 175.331 174.900 -0.015 0.000 0.989 127 G CA 0.188 45.282 45.100 -0.011 0.000 0.682 127 G HN 0.650 nan 8.290 nan 0.000 0.522 128 A N -0.387 122.423 122.820 -0.017 0.000 2.304 128 A HA 0.900 5.220 4.320 0.000 0.000 0.301 128 A C 0.152 177.714 177.584 -0.038 0.000 1.132 128 A CA -0.019 52.005 52.037 -0.022 0.000 0.819 128 A CB 0.676 19.665 19.000 -0.019 0.000 1.094 128 A HN 1.756 nan 8.150 nan 0.000 0.492 129 I N -0.324 120.215 120.570 -0.051 0.000 2.646 129 I HA 0.463 4.633 4.170 0.000 0.000 0.299 129 I C -0.314 175.740 176.117 -0.104 0.000 1.036 129 I CA -0.903 60.352 61.300 -0.075 0.000 1.074 129 I CB 2.015 39.952 38.000 -0.105 0.000 1.258 129 I HN 0.513 nan 8.210 nan 0.000 0.430 130 N N 3.542 122.169 118.700 -0.122 0.000 2.406 130 N HA 0.078 4.818 4.740 0.000 0.000 0.251 130 N C 0.297 175.679 175.510 -0.214 0.000 1.069 130 N CA -0.236 52.685 53.050 -0.215 0.000 0.947 130 N CB 0.724 39.111 38.487 -0.168 0.000 1.111 130 N HN 0.855 nan 8.380 nan 0.000 0.497 131 Y N 2.487 122.657 120.300 -0.217 0.000 2.314 131 Y HA 0.113 4.663 4.550 0.000 0.000 0.293 131 Y C 1.928 177.682 175.900 -0.244 0.000 1.129 131 Y CA 0.598 58.433 58.100 -0.441 0.000 1.201 131 Y CB -0.336 37.567 38.460 -0.928 0.000 0.999 131 Y HN 0.443 nan 8.280 nan 0.000 0.541 132 E N 1.221 121.360 120.200 -0.101 0.000 2.110 132 E HA -0.158 4.192 4.350 0.000 0.000 0.193 132 E C 1.954 178.561 176.600 0.013 0.000 0.988 132 E CA 1.366 57.783 56.400 0.028 0.000 0.804 132 E CB -0.088 29.593 29.700 -0.032 0.000 0.745 132 E HN 0.581 nan 8.360 nan 0.000 0.458 133 S N 0.225 115.911 115.700 -0.023 0.000 2.399 133 S HA -0.118 4.352 4.470 0.000 0.000 0.231 133 S C 1.548 176.183 174.600 0.059 0.000 1.022 133 S CA 0.930 59.134 58.200 0.006 0.000 0.983 133 S CB -0.407 62.789 63.200 -0.006 0.000 0.803 133 S HN 0.343 nan 8.310 nan 0.000 0.480 134 F N 2.470 122.377 119.950 -0.072 0.000 2.113 134 F HA -0.079 4.448 4.527 0.000 0.000 0.297 134 F C 2.132 177.944 175.800 0.020 0.000 1.103 134 F CA 0.881 58.856 58.000 -0.042 0.000 1.248 134 F CB -0.609 38.324 39.000 -0.112 0.000 0.999 134 F HN -0.049 nan 8.300 nan 0.000 0.475 135 V N 0.673 120.601 119.914 0.022 0.000 2.332 135 V HA -0.327 3.793 4.120 0.000 0.000 0.248 135 V C 2.431 178.498 176.094 -0.045 0.000 1.055 135 V CA 2.306 64.615 62.300 0.015 0.000 1.038 135 V CB -0.800 31.125 31.823 0.169 0.000 0.651 135 V HN 0.457 nan 8.190 nan 0.000 0.450 136 D N -0.437 119.951 120.400 -0.020 0.000 2.123 136 D HA -0.243 4.397 4.640 0.000 0.000 0.196 136 D C 2.224 178.488 176.300 -0.059 0.000 0.992 136 D CA 1.909 55.893 54.000 -0.027 0.000 0.833 136 D CB 0.008 40.799 40.800 -0.014 0.000 0.954 136 D HN 0.441 nan 8.370 nan 0.000 0.455 137 M N 0.266 119.812 119.600 -0.090 0.000 2.117 137 M HA -0.175 4.305 4.480 0.000 0.000 0.262 137 M C 2.273 178.498 176.300 -0.125 0.000 1.065 137 M CA 1.193 56.431 55.300 -0.102 0.000 1.114 137 M CB -0.054 32.489 32.600 -0.094 0.000 1.361 137 M HN 0.038 nan 8.290 nan 0.000 0.408 138 L N -0.529 120.561 121.223 -0.221 0.000 2.131 138 L HA -0.172 4.168 4.340 0.000 0.000 0.210 138 L C 2.228 179.061 176.870 -0.062 0.000 1.092 138 L CA 0.781 55.519 54.840 -0.171 0.000 0.759 138 L CB -0.639 41.269 42.059 -0.251 0.000 0.903 138 L HN 0.242 nan 8.230 nan 0.000 0.435 139 V N -0.796 119.089 119.914 -0.048 0.000 2.500 139 V HA -0.137 3.983 4.120 0.000 0.000 0.243 139 V C 2.454 178.544 176.094 -0.006 0.000 1.039 139 V CA 2.017 64.308 62.300 -0.014 0.000 1.053 139 V CB -0.223 31.597 31.823 -0.005 0.000 0.695 139 V HN 0.610 nan 8.190 nan 0.000 0.463 140 T N -2.087 112.455 114.554 -0.020 0.000 3.014 140 T HA 0.235 4.585 4.350 0.000 0.000 0.250 140 T C 1.107 175.784 174.700 -0.039 0.000 1.060 140 T CA 0.524 62.610 62.100 -0.023 0.000 1.040 140 T CB -0.012 68.837 68.868 -0.032 0.000 0.971 140 T HN 0.407 nan 8.240 nan 0.000 0.497 141 G N 0.440 109.215 108.800 -0.042 0.000 2.491 141 G HA2 0.370 4.330 3.960 0.000 0.000 0.242 141 G HA3 0.370 4.330 3.960 0.000 0.000 0.242 141 G C -0.601 174.304 174.900 0.008 0.000 1.266 141 G CA -0.654 44.389 45.100 -0.094 0.000 0.844 141 G HN 0.418 nan 8.290 nan 0.000 0.571 142 Y N -0.818 119.487 120.300 0.008 0.000 2.980 142 Y HA -0.179 4.371 4.550 0.000 0.000 0.199 142 Y C -0.990 174.924 175.900 0.023 0.000 1.319 142 Y CA 0.282 58.392 58.100 0.017 0.000 0.877 142 Y CB -1.982 36.491 38.460 0.021 0.000 1.259 142 Y HN 0.562 nan 8.280 nan 0.000 0.437 143 P HA 0.105 nan 4.420 nan 0.000 0.273 143 P C 0.304 177.657 177.300 0.088 0.000 1.250 143 P CA -0.632 62.513 63.100 0.074 0.000 0.793 143 P CB 0.975 32.694 31.700 0.033 0.000 1.011 144 L N 0.310 121.580 121.223 0.077 0.000 2.540 144 L HA 0.054 4.394 4.340 0.000 0.000 0.276 144 L C 1.404 178.311 176.870 0.061 0.000 1.212 144 L CA 0.245 55.129 54.840 0.074 0.000 0.893 144 L CB -0.286 41.815 42.059 0.069 0.000 1.138 144 L HN 0.605 nan 8.230 nan 0.000 0.491 145 A N 0.000 122.857 122.820 0.062 0.000 2.254 145 A HA 0.000 4.320 4.320 0.000 0.000 0.244 145 A CA 0.000 52.067 52.037 0.051 0.000 0.836 145 A CB 0.000 19.030 19.000 0.050 0.000 0.831 145 A HN 0.000 nan 8.150 nan 0.000 0.486