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 3aky_1_A DATA FIRST_RESID 3 DATA SEQUENCE ESIRMVLIGP PGAGKGTQAP NLQERFHAAH LATGDMLRSQ IAKGTQLGLE DATA SEQUENCE AKKIMDQGGL VSDDIMVNMI KDELTNNPAC KNGFILDGFP RTIPQAEKLD DATA SEQUENCE QMLKEQGTPL EKAIELKVDD ELLVARITGR LIHPASGRSY HKIFNPPKED DATA SEQUENCE MKDDVTGEAL VQRSDDNADA LKKRLAAYHA QTEPIVDFYK KTGIWAGVDA DATA SEQUENCE SQPPATVWAD FLNKLGKN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.764 176.600 0.273 0.000 1.382 3 E CA 0.000 56.506 56.400 0.177 0.000 0.976 3 E CB 0.000 29.738 29.700 0.063 0.000 0.812 4 S N -0.637 115.228 115.700 0.276 0.000 2.548 4 S HA 0.448 nan 4.470 nan 0.000 0.276 4 S C -2.180 172.418 174.600 -0.004 0.000 1.129 4 S CA 0.169 58.457 58.200 0.147 0.000 0.931 4 S CB 2.589 65.831 63.200 0.069 0.000 1.068 4 S HN -0.305 8.168 8.310 0.272 0.000 0.480 5 I N 1.703 122.179 120.570 -0.156 0.000 2.752 5 I HA 0.230 nan 4.170 nan 0.000 0.295 5 I C -2.674 173.194 176.117 -0.415 0.000 1.219 5 I CA -0.745 60.337 61.300 -0.363 0.000 1.030 5 I CB 3.929 41.482 38.000 -0.744 0.000 1.259 5 I HN 0.291 8.450 8.210 -0.086 0.000 0.423 6 R N 6.545 126.753 120.500 -0.486 0.000 2.435 6 R HA 0.745 nan 4.340 nan 0.000 0.308 6 R C -1.461 174.568 176.300 -0.452 0.000 0.975 6 R CA -1.088 54.510 56.100 -0.836 0.000 0.867 6 R CB 1.304 31.025 30.300 -0.966 0.000 1.171 6 R HN 0.419 8.595 8.270 -0.371 -0.129 0.470 7 M N -0.702 118.724 119.600 -0.290 0.000 2.622 7 M HA 0.839 nan 4.480 nan 0.000 0.276 7 M C -2.415 173.922 176.300 0.062 0.000 1.265 7 M CA -1.016 54.222 55.300 -0.103 0.000 0.850 7 M CB 4.787 37.311 32.600 -0.126 0.000 1.720 7 M HN 0.587 8.689 8.290 -0.313 0.000 0.465 8 V N -0.807 119.119 119.914 0.021 0.000 2.581 8 V HA 0.828 nan 4.120 nan 0.000 0.303 8 V C -1.951 174.196 176.094 0.088 0.000 1.041 8 V CA -1.131 61.218 62.300 0.082 0.000 0.907 8 V CB 2.573 34.408 31.823 0.020 0.000 0.994 8 V HN 0.525 8.673 8.190 -0.071 0.000 0.442 9 L N 6.052 127.367 121.223 0.153 0.000 2.272 9 L HA 0.701 nan 4.340 nan 0.000 0.289 9 L C -1.700 175.273 176.870 0.173 0.000 1.032 9 L CA -1.406 53.538 54.840 0.174 0.000 0.810 9 L CB 1.691 43.875 42.059 0.207 0.000 1.205 9 L HN 0.781 9.117 8.230 0.177 0.000 0.422 10 I N 5.382 126.057 120.570 0.176 0.000 2.433 10 I HA 0.437 nan 4.170 nan 0.000 0.292 10 I C -1.744 174.496 176.117 0.205 0.000 1.001 10 I CA -0.952 60.481 61.300 0.222 0.000 1.119 10 I CB 2.564 40.730 38.000 0.276 0.000 1.289 10 I HN 0.405 8.705 8.210 0.151 0.000 0.438 11 G N 2.660 111.567 108.800 0.177 0.000 2.556 11 G HA2 0.230 nan 3.960 nan 0.000 0.294 11 G HA3 0.230 nan 3.960 nan 0.000 0.294 11 G C -3.516 171.168 174.900 -0.360 0.000 1.516 11 G CA -1.183 43.912 45.100 -0.008 0.000 0.824 11 G HN -0.081 8.341 8.290 0.220 0.000 0.535 12 P HA 0.253 nan 4.420 nan 0.000 0.271 12 P C -1.499 175.587 177.300 -0.357 0.000 1.233 12 P CA -1.527 60.983 63.100 -0.983 0.000 0.789 12 P CB -0.866 30.342 31.700 -0.821 0.000 0.951 13 P HA -0.133 nan 4.420 nan 0.000 0.258 13 P C 0.055 177.323 177.300 -0.052 0.000 1.172 13 P CA 1.293 64.343 63.100 -0.083 0.000 0.762 13 P CB -0.235 31.440 31.700 -0.042 0.000 0.764 14 G N 2.083 110.878 108.800 -0.009 0.000 2.217 14 G HA2 -0.340 nan 3.960 nan 0.000 0.246 14 G HA3 -0.340 nan 3.960 nan 0.000 0.246 14 G C 0.630 175.542 174.900 0.018 0.000 0.990 14 G CA 0.385 45.500 45.100 0.026 0.000 0.627 14 G HN -0.014 8.276 8.290 -0.001 0.000 0.522 15 A N 0.985 123.796 122.820 -0.014 0.000 1.972 15 A HA -0.149 nan 4.320 nan 0.000 0.219 15 A C -0.024 177.581 177.584 0.035 0.000 1.169 15 A CA 2.579 54.614 52.037 -0.002 0.000 0.635 15 A CB 0.257 19.242 19.000 -0.026 0.000 0.810 15 A HN -0.142 7.922 8.150 -0.046 0.057 0.446 16 G N -6.074 102.752 108.800 0.043 0.000 2.148 16 G HA2 -0.326 nan 3.960 nan 0.000 0.120 16 G HA3 -0.326 nan 3.960 nan 0.000 0.120 16 G C 0.507 175.442 174.900 0.059 0.000 1.034 16 G CA -0.327 44.803 45.100 0.051 0.000 0.710 16 G HN -0.054 8.236 8.290 0.034 0.021 0.495 17 K N 1.331 121.772 120.400 0.069 0.000 2.026 17 K HA -0.289 nan 4.320 nan 0.000 0.208 17 K C 1.439 178.057 176.600 0.030 0.000 1.048 17 K CA 2.995 59.332 56.287 0.083 0.000 0.929 17 K CB -0.204 32.364 32.500 0.112 0.000 0.713 17 K HN 0.318 8.605 8.250 0.061 0.000 0.439 18 G N -2.368 106.454 108.800 0.036 0.000 2.443 18 G HA2 -0.110 nan 3.960 nan 0.000 0.219 18 G HA3 -0.110 nan 3.960 nan 0.000 0.219 18 G C 0.572 175.427 174.900 -0.074 0.000 1.131 18 G CA 1.587 46.696 45.100 0.015 0.000 0.775 18 G HN 0.031 8.351 8.290 0.049 0.000 0.547 19 T N 1.654 116.164 114.554 -0.073 0.000 2.821 19 T HA -0.096 nan 4.350 nan 0.000 0.267 19 T C 1.446 176.020 174.700 -0.210 0.000 1.046 19 T CA 2.318 64.345 62.100 -0.122 0.000 1.139 19 T CB -0.414 68.413 68.868 -0.069 0.000 0.871 19 T HN -0.469 7.736 8.240 -0.030 0.017 0.454 20 Q N -0.932 118.737 119.800 -0.219 0.000 2.204 20 Q HA 0.078 nan 4.340 nan 0.000 0.198 20 Q C 1.843 177.531 176.000 -0.519 0.000 0.946 20 Q CA 1.206 56.773 55.803 -0.395 0.000 0.859 20 Q CB 0.013 28.528 28.738 -0.372 0.000 0.946 20 Q HN -0.544 7.552 8.270 -0.135 0.093 0.474 21 A N 0.683 123.267 122.820 -0.394 0.000 1.915 21 A HA -0.249 nan 4.320 nan 0.000 0.220 21 A C -1.044 176.244 177.584 -0.492 0.000 1.198 21 A CA 5.068 56.821 52.037 -0.472 0.000 0.647 21 A CB -2.491 16.074 19.000 -0.725 0.000 0.825 21 A HN 0.106 8.088 8.150 -0.281 0.000 0.456 22 P HA -0.237 nan 4.420 nan 0.000 0.218 22 P C 1.882 178.923 177.300 -0.433 0.000 1.148 22 P CA 2.987 65.870 63.100 -0.363 0.000 0.822 22 P CB -0.615 30.906 31.700 -0.297 0.000 0.784 23 N N -1.110 117.184 118.700 -0.677 0.000 2.106 23 N HA -0.216 nan 4.740 nan 0.000 0.188 23 N C 2.242 177.330 175.510 -0.703 0.000 1.029 23 N CA 2.940 55.358 53.050 -1.053 0.000 0.848 23 N CB -0.289 36.861 38.487 -2.229 0.000 1.007 23 N HN -0.230 7.609 8.380 -0.688 0.129 0.423 24 L N 0.375 121.313 121.223 -0.476 0.000 2.083 24 L HA -0.391 nan 4.340 nan 0.000 0.209 24 L C 2.075 179.007 176.870 0.103 0.000 1.083 24 L CA 3.473 58.370 54.840 0.095 0.000 0.752 24 L CB -0.455 41.646 42.059 0.070 0.000 0.899 24 L HN -0.295 7.492 8.230 -0.616 0.073 0.433 25 Q N -1.296 118.454 119.800 -0.084 0.000 2.050 25 Q HA -0.391 nan 4.340 nan 0.000 0.202 25 Q C 2.833 178.765 176.000 -0.114 0.000 0.980 25 Q CA 3.689 59.465 55.803 -0.044 0.000 0.840 25 Q CB -0.320 28.370 28.738 -0.081 0.000 0.898 25 Q HN 0.448 8.402 8.270 -0.205 0.193 0.424 26 E N -1.400 118.684 120.200 -0.192 0.000 2.072 26 E HA -0.241 nan 4.350 nan 0.000 0.191 26 E C 1.997 178.348 176.600 -0.414 0.000 0.985 26 E CA 2.477 58.712 56.400 -0.276 0.000 0.801 26 E CB 0.003 29.578 29.700 -0.208 0.000 0.750 26 E HN -0.717 7.517 8.360 -0.209 0.000 0.452 27 R N -1.145 119.186 120.500 -0.281 0.000 2.066 27 R HA -0.193 nan 4.340 nan 0.000 0.232 27 R C 1.892 177.845 176.300 -0.579 0.000 1.131 27 R CA 2.122 57.967 56.100 -0.425 0.000 0.955 27 R CB 0.257 30.310 30.300 -0.413 0.000 0.851 27 R HN -0.431 7.733 8.270 -0.177 0.000 0.432 28 F N -7.606 112.266 119.950 -0.130 0.000 2.704 28 F HA 0.077 nan 4.527 nan 0.000 0.304 28 F C -0.655 175.141 175.800 -0.007 0.000 1.094 28 F CA 0.299 58.264 58.000 -0.058 0.000 1.275 28 F CB 1.289 40.283 39.000 -0.009 0.000 1.073 28 F HN -0.296 8.030 8.300 0.044 0.000 0.586 29 H N -3.139 116.023 119.070 0.153 0.000 2.692 29 H HA -0.379 nan 4.556 nan 0.000 0.316 29 H C -1.617 173.777 175.328 0.109 0.000 1.176 29 H CA 0.133 56.239 56.048 0.097 0.000 1.142 29 H CB -2.322 27.478 29.762 0.063 0.000 1.475 29 H HN -0.244 7.821 8.280 -0.218 0.085 0.423 30 A N -3.160 119.782 122.820 0.204 0.000 2.306 30 A HA 0.284 nan 4.320 nan 0.000 0.330 30 A C -1.529 176.157 177.584 0.170 0.000 1.146 30 A CA -1.731 50.403 52.037 0.162 0.000 0.827 30 A CB 2.150 21.213 19.000 0.105 0.000 1.178 30 A HN -0.623 7.639 8.150 0.186 0.000 0.490 31 A N 0.227 123.157 122.820 0.183 0.000 2.524 31 A HA -0.065 nan 4.320 nan 0.000 0.250 31 A C -1.221 176.502 177.584 0.231 0.000 1.078 31 A CA 0.436 52.582 52.037 0.182 0.000 0.761 31 A CB 0.631 19.726 19.000 0.158 0.000 1.012 31 A HN 0.119 8.382 8.150 0.188 0.000 0.500 32 H N 5.558 124.676 119.070 0.080 0.000 2.761 32 H HA 0.320 nan 4.556 nan 0.000 0.284 32 H C -1.166 174.192 175.328 0.050 0.000 1.105 32 H CA -1.999 54.089 56.048 0.066 0.000 1.352 32 H CB 0.513 30.295 29.762 0.034 0.000 1.423 32 H HN 0.424 8.850 8.280 0.244 0.000 0.464 33 L N 9.198 130.399 121.223 -0.036 0.000 2.297 33 L HA 0.251 nan 4.340 nan 0.000 0.277 33 L C -2.049 174.698 176.870 -0.206 0.000 1.040 33 L CA -1.172 53.583 54.840 -0.142 0.000 0.867 33 L CB 0.137 42.141 42.059 -0.092 0.000 1.244 33 L HN 0.574 8.878 8.230 0.124 0.000 0.433 34 A N 4.359 126.962 122.820 -0.362 0.000 2.273 34 A HA 0.548 nan 4.320 nan 0.000 0.320 34 A C 0.474 177.988 177.584 -0.117 0.000 1.358 34 A CA -1.247 50.640 52.037 -0.251 0.000 0.910 34 A CB 1.188 19.957 19.000 -0.384 0.000 1.159 34 A HN 0.312 8.208 8.150 -0.423 0.000 0.526 35 T N 1.422 115.958 114.554 -0.030 0.000 2.962 35 T HA -0.262 nan 4.350 nan 0.000 0.270 35 T C 1.949 176.648 174.700 -0.003 0.000 1.088 35 T CA 3.618 65.713 62.100 -0.008 0.000 1.127 35 T CB -0.281 68.634 68.868 0.079 0.000 0.883 35 T HN 0.046 8.297 8.240 0.019 0.000 0.493 36 G N 1.087 109.890 108.800 0.004 0.000 2.403 36 G HA2 -0.322 nan 3.960 nan 0.000 0.216 36 G HA3 -0.322 nan 3.960 nan 0.000 0.216 36 G C 0.354 175.246 174.900 -0.014 0.000 1.154 36 G CA 2.051 47.155 45.100 0.006 0.000 0.784 36 G HN 0.286 8.554 8.290 0.010 0.028 0.538 37 D N 2.494 122.873 120.400 -0.036 0.000 2.178 37 D HA -0.154 nan 4.640 nan 0.000 0.202 37 D C 2.218 178.491 176.300 -0.046 0.000 0.974 37 D CA 3.049 57.022 54.000 -0.044 0.000 0.841 37 D CB -0.356 40.402 40.800 -0.070 0.000 0.953 37 D HN -0.741 7.515 8.370 -0.050 0.085 0.478 38 M N 0.028 119.595 119.600 -0.054 0.000 2.099 38 M HA -0.358 nan 4.480 nan 0.000 0.262 38 M C 2.163 178.442 176.300 -0.035 0.000 1.067 38 M CA 4.193 59.462 55.300 -0.051 0.000 1.124 38 M CB 0.183 32.744 32.600 -0.065 0.000 1.353 38 M HN -0.449 7.699 8.290 -0.062 0.105 0.410 39 L N -1.226 119.982 121.223 -0.025 0.000 2.012 39 L HA -0.469 nan 4.340 nan 0.000 0.210 39 L C 2.208 179.069 176.870 -0.015 0.000 1.073 39 L CA 3.262 58.093 54.840 -0.015 0.000 0.748 39 L CB -0.713 41.344 42.059 -0.003 0.000 0.891 39 L HN -0.043 8.172 8.230 -0.024 0.000 0.431 40 R N -2.618 117.872 120.500 -0.016 0.000 2.152 40 R HA -0.346 nan 4.340 nan 0.000 0.232 40 R C 2.683 178.970 176.300 -0.022 0.000 1.117 40 R CA 3.312 59.402 56.100 -0.018 0.000 0.981 40 R CB -0.435 29.854 30.300 -0.018 0.000 0.870 40 R HN -0.007 8.253 8.270 -0.017 0.000 0.451 41 S N -0.164 115.520 115.700 -0.026 0.000 2.355 41 S HA -0.243 nan 4.470 nan 0.000 0.222 41 S C 2.048 176.635 174.600 -0.022 0.000 1.031 41 S CA 3.465 61.649 58.200 -0.026 0.000 0.993 41 S CB -0.333 62.849 63.200 -0.029 0.000 0.859 41 S HN -0.427 7.746 8.310 -0.028 0.120 0.453 42 Q N 0.590 120.377 119.800 -0.021 0.000 2.062 42 Q HA -0.334 nan 4.340 nan 0.000 0.209 42 Q C 3.281 179.273 176.000 -0.015 0.000 0.996 42 Q CA 2.794 58.586 55.803 -0.018 0.000 0.859 42 Q CB -0.331 28.397 28.738 -0.017 0.000 0.920 42 Q HN -0.287 7.969 8.270 -0.023 0.000 0.415 43 I N -0.512 120.050 120.570 -0.014 0.000 2.194 43 I HA -0.477 nan 4.170 nan 0.000 0.246 43 I C 2.059 178.168 176.117 -0.013 0.000 1.093 43 I CA 3.315 64.608 61.300 -0.012 0.000 1.355 43 I CB -0.407 37.587 38.000 -0.011 0.000 1.046 43 I HN 0.117 8.318 8.210 -0.015 0.000 0.413 44 A N -1.213 121.598 122.820 -0.016 0.000 2.066 44 A HA -0.152 nan 4.320 nan 0.000 0.218 44 A C 1.067 178.643 177.584 -0.014 0.000 1.157 44 A CA 2.414 54.441 52.037 -0.017 0.000 0.670 44 A CB -0.480 18.506 19.000 -0.022 0.000 0.804 44 A HN -0.364 7.675 8.150 -0.018 0.100 0.453 45 K N -3.030 117.362 120.400 -0.014 0.000 2.459 45 K HA -0.025 nan 4.320 nan 0.000 0.193 45 K C 0.224 176.818 176.600 -0.010 0.000 1.030 45 K CA -0.244 56.036 56.287 -0.012 0.000 1.026 45 K CB -0.021 32.471 32.500 -0.013 0.000 0.809 45 K HN -0.442 7.771 8.250 -0.015 0.028 0.504 46 G N -0.149 108.645 108.800 -0.010 0.000 2.203 46 G HA2 -0.405 nan 3.960 nan 0.000 0.263 46 G HA3 -0.405 nan 3.960 nan 0.000 0.263 46 G C 0.265 175.161 174.900 -0.008 0.000 1.012 46 G CA 0.240 45.335 45.100 -0.008 0.000 0.749 46 G HN -0.395 7.683 8.290 -0.011 0.205 0.512 47 T N -2.730 111.818 114.554 -0.009 0.000 2.766 47 T HA 0.002 nan 4.350 nan 0.000 0.295 47 T C 0.259 174.955 174.700 -0.007 0.000 1.024 47 T CA -1.068 61.027 62.100 -0.008 0.000 1.018 47 T CB 1.918 70.780 68.868 -0.010 0.000 1.002 47 T HN -0.542 7.656 8.240 -0.010 0.036 0.532 48 Q N 0.841 120.637 119.800 -0.007 0.000 2.083 48 Q HA -0.199 nan 4.340 nan 0.000 0.198 48 Q C 2.127 178.124 176.000 -0.005 0.000 0.969 48 Q CA 3.172 58.972 55.803 -0.005 0.000 0.838 48 Q CB -0.354 28.381 28.738 -0.005 0.000 0.900 48 Q HN 0.438 8.703 8.270 -0.007 0.000 0.436 49 L N -1.989 119.230 121.223 -0.007 0.000 2.083 49 L HA -0.123 nan 4.340 nan 0.000 0.209 49 L C 1.287 178.154 176.870 -0.006 0.000 1.083 49 L CA 2.664 57.500 54.840 -0.006 0.000 0.752 49 L CB -0.843 41.211 42.059 -0.009 0.000 0.899 49 L HN -0.157 8.068 8.230 -0.008 0.000 0.433 50 G N -1.466 107.329 108.800 -0.007 0.000 2.402 50 G HA2 -0.309 nan 3.960 nan 0.000 0.216 50 G HA3 -0.309 nan 3.960 nan 0.000 0.216 50 G C 1.209 176.106 174.900 -0.005 0.000 1.162 50 G CA 2.117 47.213 45.100 -0.007 0.000 0.777 50 G HN -0.445 7.738 8.290 -0.008 0.103 0.539 51 L N 0.343 121.563 121.223 -0.004 0.000 2.141 51 L HA -0.393 nan 4.340 nan 0.000 0.209 51 L C 2.317 179.186 176.870 -0.001 0.000 1.094 51 L CA 2.821 57.659 54.840 -0.003 0.000 0.763 51 L CB -0.285 41.772 42.059 -0.003 0.000 0.908 51 L HN -0.010 8.216 8.230 -0.005 0.000 0.437 52 E N -0.953 119.246 120.200 -0.001 0.000 2.072 52 E HA -0.321 nan 4.350 nan 0.000 0.190 52 E C 2.322 178.923 176.600 0.002 0.000 0.982 52 E CA 3.012 59.412 56.400 0.001 0.000 0.803 52 E CB -0.138 29.562 29.700 0.000 0.000 0.755 52 E HN -0.491 7.867 8.360 -0.002 0.000 0.453 53 A N -0.654 122.167 122.820 0.002 0.000 1.933 53 A HA -0.252 nan 4.320 nan 0.000 0.218 53 A C 1.465 179.052 177.584 0.004 0.000 1.175 53 A CA 3.063 55.102 52.037 0.004 0.000 0.628 53 A CB -0.670 18.331 19.000 0.003 0.000 0.814 53 A HN 0.354 8.504 8.150 -0.000 0.000 0.444 54 K N -1.621 118.780 120.400 0.002 0.000 2.074 54 K HA -0.382 nan 4.320 nan 0.000 0.209 54 K C 2.277 178.880 176.600 0.004 0.000 1.048 54 K CA 3.622 59.910 56.287 0.002 0.000 0.926 54 K CB -0.257 32.242 32.500 -0.001 0.000 0.713 54 K HN -0.042 8.208 8.250 0.000 0.000 0.444 55 K N -2.192 118.210 120.400 0.003 0.000 2.057 55 K HA -0.271 nan 4.320 nan 0.000 0.207 55 K C 2.914 179.518 176.600 0.007 0.000 1.049 55 K CA 2.928 59.218 56.287 0.004 0.000 0.931 55 K CB -0.102 32.401 32.500 0.004 0.000 0.714 55 K HN -0.807 7.445 8.250 0.003 0.000 0.440 56 I N -0.090 120.484 120.570 0.007 0.000 2.233 56 I HA -0.495 nan 4.170 nan 0.000 0.243 56 I C 1.688 177.812 176.117 0.012 0.000 1.093 56 I CA 3.630 64.936 61.300 0.010 0.000 1.380 56 I CB 0.152 38.158 38.000 0.010 0.000 1.067 56 I HN -0.872 7.342 8.210 0.006 0.000 0.413 57 M N -0.478 119.130 119.600 0.012 0.000 2.082 57 M HA -0.534 nan 4.480 nan 0.000 0.258 57 M C 2.559 178.867 176.300 0.013 0.000 1.069 57 M CA 4.490 59.798 55.300 0.014 0.000 1.102 57 M CB -0.401 32.206 32.600 0.012 0.000 1.336 57 M HN 0.341 8.637 8.290 0.010 0.000 0.404 58 D N -3.050 117.356 120.400 0.010 0.000 2.309 58 D HA -0.230 nan 4.640 nan 0.000 0.212 58 D C 0.902 177.209 176.300 0.011 0.000 0.968 58 D CA 2.324 56.330 54.000 0.010 0.000 0.882 58 D CB -0.881 39.923 40.800 0.007 0.000 0.918 58 D HN -0.190 8.185 8.370 0.009 0.000 0.503 59 Q N -3.372 116.435 119.800 0.012 0.000 2.319 59 Q HA 0.055 nan 4.340 nan 0.000 0.202 59 Q C 1.030 177.040 176.000 0.017 0.000 0.896 59 Q CA -0.534 55.277 55.803 0.014 0.000 0.942 59 Q CB 0.644 29.390 28.738 0.012 0.000 1.083 59 Q HN -0.744 7.380 8.270 0.012 0.154 0.510 60 G N -1.403 107.408 108.800 0.019 0.000 2.160 60 G HA2 -0.376 nan 3.960 nan 0.000 0.251 60 G HA3 -0.376 nan 3.960 nan 0.000 0.251 60 G C -0.581 174.333 174.900 0.023 0.000 1.008 60 G CA 0.103 45.217 45.100 0.023 0.000 0.724 60 G HN 0.118 8.235 8.290 0.017 0.183 0.514 61 G N -2.186 106.626 108.800 0.019 0.000 2.528 61 G HA2 0.272 nan 3.960 nan 0.000 0.289 61 G HA3 0.272 nan 3.960 nan 0.000 0.289 61 G C -0.871 174.040 174.900 0.019 0.000 1.192 61 G CA -1.789 43.321 45.100 0.017 0.000 0.921 61 G HN -0.386 7.867 8.290 0.017 0.047 0.512 62 L N -0.418 120.814 121.223 0.015 0.000 2.309 62 L HA 0.212 nan 4.340 nan 0.000 0.282 62 L C 0.192 177.072 176.870 0.016 0.000 1.036 62 L CA -0.311 54.538 54.840 0.016 0.000 0.806 62 L CB 1.124 43.187 42.059 0.007 0.000 1.220 62 L HN 0.048 8.285 8.230 0.012 0.000 0.429 63 V N 4.422 124.349 119.914 0.022 0.000 2.881 63 V HA 0.030 nan 4.120 nan 0.000 0.303 63 V C -0.069 176.040 176.094 0.025 0.000 1.070 63 V CA -0.121 62.193 62.300 0.022 0.000 1.074 63 V CB 1.111 32.950 31.823 0.027 0.000 1.012 63 V HN 0.250 8.456 8.190 0.027 0.000 0.482 64 S N 5.024 120.736 115.700 0.021 0.000 2.560 64 S HA 0.038 nan 4.470 nan 0.000 0.284 64 S C 0.970 175.590 174.600 0.033 0.000 1.327 64 S CA 0.390 58.601 58.200 0.019 0.000 1.055 64 S CB 1.344 64.552 63.200 0.013 0.000 0.868 64 S HN 0.030 8.350 8.310 0.017 0.000 0.506 65 D N 5.897 126.313 120.400 0.027 0.000 2.123 65 D HA -0.337 nan 4.640 nan 0.000 0.196 65 D C 2.101 178.439 176.300 0.063 0.000 0.992 65 D CA 3.640 57.668 54.000 0.047 0.000 0.833 65 D CB -0.374 40.436 40.800 0.016 0.000 0.954 65 D HN 0.666 9.044 8.370 0.013 0.000 0.455 66 D N -0.128 120.294 120.400 0.036 0.000 2.104 66 D HA -0.240 nan 4.640 nan 0.000 0.194 66 D C 2.551 178.866 176.300 0.027 0.000 0.994 66 D CA 3.222 57.239 54.000 0.029 0.000 0.830 66 D CB -0.535 40.274 40.800 0.016 0.000 0.959 66 D HN -0.312 8.061 8.370 0.025 0.012 0.452 67 I N 0.006 120.591 120.570 0.025 0.000 2.179 67 I HA -0.515 nan 4.170 nan 0.000 0.242 67 I C 2.087 178.213 176.117 0.015 0.000 1.088 67 I CA 3.700 65.008 61.300 0.014 0.000 1.357 67 I CB 0.044 38.052 38.000 0.013 0.000 1.051 67 I HN -0.771 7.455 8.210 0.026 0.000 0.409 68 M N -1.247 118.389 119.600 0.060 0.000 2.156 68 M HA -0.198 nan 4.480 nan 0.000 0.264 68 M C 2.696 179.018 176.300 0.036 0.000 1.067 68 M CA 1.775 57.132 55.300 0.095 0.000 1.131 68 M CB -1.446 31.302 32.600 0.247 0.000 1.368 68 M HN -0.501 7.750 8.290 0.074 0.083 0.416 69 V N 0.592 120.580 119.914 0.123 0.000 2.343 69 V HA -0.541 nan 4.120 nan 0.000 0.247 69 V C 1.830 177.880 176.094 -0.074 0.000 1.051 69 V CA 5.036 67.367 62.300 0.051 0.000 1.036 69 V CB -1.321 30.575 31.823 0.122 0.000 0.654 69 V HN 0.907 9.081 8.190 0.156 0.110 0.451 70 N N -0.826 117.848 118.700 -0.044 0.000 2.120 70 N HA -0.308 nan 4.740 nan 0.000 0.188 70 N C 2.074 177.525 175.510 -0.098 0.000 1.024 70 N CA 2.824 55.839 53.050 -0.059 0.000 0.852 70 N CB -0.497 37.970 38.487 -0.034 0.000 1.003 70 N HN -0.279 8.094 8.380 -0.011 0.000 0.424 71 M N 0.974 120.506 119.600 -0.114 0.000 2.108 71 M HA -0.348 nan 4.480 nan 0.000 0.261 71 M C 2.000 178.174 176.300 -0.210 0.000 1.066 71 M CA 4.058 59.276 55.300 -0.137 0.000 1.107 71 M CB 0.162 32.687 32.600 -0.124 0.000 1.356 71 M HN -0.348 7.888 8.290 -0.091 0.000 0.406 72 I N -1.310 119.059 120.570 -0.335 0.000 2.353 72 I HA -0.406 nan 4.170 nan 0.000 0.248 72 I C 1.654 177.586 176.117 -0.309 0.000 1.119 72 I CA 1.886 62.917 61.300 -0.449 0.000 1.417 72 I CB -1.248 36.203 38.000 -0.915 0.000 1.078 72 I HN -0.332 7.663 8.210 -0.357 0.000 0.421 73 K N 0.982 121.245 120.400 -0.228 0.000 2.063 73 K HA -0.441 nan 4.320 nan 0.000 0.208 73 K C 2.207 178.736 176.600 -0.119 0.000 1.048 73 K CA 4.110 60.310 56.287 -0.145 0.000 0.928 73 K CB -0.299 32.147 32.500 -0.091 0.000 0.713 73 K HN 0.372 8.485 8.250 -0.227 0.000 0.442 74 D N -1.275 119.058 120.400 -0.112 0.000 2.144 74 D HA -0.204 nan 4.640 nan 0.000 0.200 74 D C 2.468 178.712 176.300 -0.092 0.000 0.978 74 D CA 3.895 57.844 54.000 -0.086 0.000 0.833 74 D CB -0.080 40.676 40.800 -0.073 0.000 0.961 74 D HN -0.270 8.028 8.370 -0.121 0.000 0.470 75 E N 0.419 120.543 120.200 -0.127 0.000 2.076 75 E HA -0.141 nan 4.350 nan 0.000 0.190 75 E C 2.915 179.441 176.600 -0.122 0.000 0.979 75 E CA 2.305 58.633 56.400 -0.120 0.000 0.807 75 E CB -0.085 29.525 29.700 -0.149 0.000 0.761 75 E HN -0.716 7.446 8.360 -0.156 0.105 0.454 76 L N -0.719 120.402 121.223 -0.171 0.000 2.042 76 L HA -0.342 nan 4.340 nan 0.000 0.210 76 L C 2.282 179.106 176.870 -0.077 0.000 1.076 76 L CA 3.212 57.953 54.840 -0.164 0.000 0.749 76 L CB -0.337 41.591 42.059 -0.218 0.000 0.893 76 L HN 0.554 8.663 8.230 -0.202 0.000 0.432 77 T N -0.901 113.612 114.554 -0.069 0.000 2.668 77 T HA -0.157 nan 4.350 nan 0.000 0.258 77 T C 1.400 176.084 174.700 -0.027 0.000 1.051 77 T CA 2.743 64.820 62.100 -0.038 0.000 1.155 77 T CB 0.067 68.912 68.868 -0.038 0.000 0.864 77 T HN -0.049 8.137 8.240 -0.089 0.000 0.413 78 N N -1.051 117.629 118.700 -0.033 0.000 2.424 78 N HA -0.008 nan 4.740 nan 0.000 0.178 78 N C -0.239 175.261 175.510 -0.017 0.000 1.060 78 N CA 0.356 53.392 53.050 -0.023 0.000 0.901 78 N CB 0.220 38.692 38.487 -0.026 0.000 0.979 78 N HN 0.181 8.415 8.380 -0.046 0.118 0.451 79 N N 2.142 120.829 118.700 -0.022 0.000 2.420 79 N HA 0.346 nan 4.740 nan 0.000 0.249 79 N C -0.434 175.081 175.510 0.009 0.000 1.033 79 N CA -3.304 49.740 53.050 -0.010 0.000 0.944 79 N CB 1.007 39.482 38.487 -0.020 0.000 1.113 79 N HN -0.494 7.866 8.380 -0.034 0.000 0.502 80 P HA -0.127 nan 4.420 nan 0.000 0.220 80 P C 0.516 177.839 177.300 0.038 0.000 1.148 80 P CA 1.690 64.804 63.100 0.023 0.000 0.803 80 P CB 0.238 31.948 31.700 0.016 0.000 0.782 81 A N -2.146 120.699 122.820 0.041 0.000 2.178 81 A HA -0.134 nan 4.320 nan 0.000 0.218 81 A C 1.599 179.237 177.584 0.090 0.000 1.157 81 A CA 2.199 54.271 52.037 0.059 0.000 0.689 81 A CB -0.638 18.397 19.000 0.058 0.000 0.787 81 A HN -0.214 8.167 8.150 0.031 -0.213 0.465 82 C N -3.368 115.987 119.300 0.092 0.000 2.613 82 C HA -0.011 nan 4.460 nan 0.000 0.273 82 C C 1.031 176.123 174.990 0.170 0.000 1.304 82 C CA 0.368 59.478 59.018 0.154 0.000 1.702 82 C CB -2.233 25.569 27.740 0.103 0.000 1.792 82 C HN -0.326 7.765 8.230 0.062 0.177 0.588 83 K N 2.162 122.627 120.400 0.110 0.000 2.076 83 K HA -0.151 nan 4.320 nan 0.000 0.204 83 K C 0.901 177.553 176.600 0.086 0.000 1.051 83 K CA 2.864 59.206 56.287 0.092 0.000 0.949 83 K CB 0.045 32.581 32.500 0.060 0.000 0.726 83 K HN -0.176 7.947 8.250 0.087 0.179 0.443 84 N N -3.076 115.675 118.700 0.084 0.000 2.453 84 N HA -0.115 nan 4.740 nan 0.000 0.183 84 N C -0.626 174.918 175.510 0.057 0.000 1.041 84 N CA 0.775 53.871 53.050 0.076 0.000 0.900 84 N CB 0.697 39.241 38.487 0.095 0.000 0.961 84 N HN -0.429 8.002 8.380 0.086 0.000 0.443 85 G N -3.733 105.104 108.800 0.062 0.000 2.347 85 G HA2 -0.123 nan 3.960 nan 0.000 0.477 85 G HA3 -0.123 nan 3.960 nan 0.000 0.477 85 G C -3.116 171.805 174.900 0.036 0.000 1.349 85 G CA -0.597 44.460 45.100 -0.072 0.000 1.000 85 G HN -0.691 7.613 8.290 0.121 0.059 0.605 86 F N -4.951 115.017 119.950 0.030 0.000 2.654 86 F HA 0.975 nan 4.527 nan 0.000 0.308 86 F C -2.406 173.417 175.800 0.039 0.000 1.108 86 F CA -2.605 55.420 58.000 0.042 0.000 0.957 86 F CB 3.129 42.150 39.000 0.035 0.000 1.309 86 F HN 0.112 7.946 8.300 -0.776 0.000 0.446 87 I N 0.250 121.015 120.570 0.326 0.000 2.405 87 I HA 0.355 nan 4.170 nan 0.000 0.280 87 I C -1.352 174.962 176.117 0.328 0.000 1.027 87 I CA -1.151 60.310 61.300 0.268 0.000 1.161 87 I CB 0.857 38.983 38.000 0.210 0.000 1.300 87 I HN 1.048 9.352 8.210 0.340 0.111 0.463 88 L N 8.941 130.367 121.223 0.338 0.000 2.369 88 L HA 0.162 nan 4.340 nan 0.000 0.279 88 L C -1.689 175.321 176.870 0.232 0.000 1.108 88 L CA -0.575 54.418 54.840 0.255 0.000 0.852 88 L CB -1.190 41.041 42.059 0.287 0.000 1.169 88 L HN 0.543 9.004 8.230 0.385 0.000 0.452 89 D N 4.672 125.187 120.400 0.193 0.000 2.461 89 D HA 0.305 nan 4.640 nan 0.000 0.240 89 D C -0.089 176.301 176.300 0.149 0.000 1.094 89 D CA -1.024 53.092 54.000 0.192 0.000 0.868 89 D CB 1.151 42.114 40.800 0.272 0.000 1.062 89 D HN 0.436 8.780 8.370 0.130 0.104 0.530 90 G N 4.283 113.182 108.800 0.165 0.000 2.179 90 G HA2 -0.365 nan 3.960 nan 0.000 0.220 90 G HA3 -0.365 nan 3.960 nan 0.000 0.220 90 G C -2.697 172.313 174.900 0.183 0.000 0.990 90 G CA 0.447 45.635 45.100 0.147 0.000 0.646 90 G HN -0.190 8.204 8.290 0.174 0.000 0.517 91 F N -0.013 119.970 119.950 0.055 0.000 2.561 91 F HA 0.531 nan 4.527 nan 0.000 0.313 91 F C -3.069 172.775 175.800 0.072 0.000 1.126 91 F CA -3.560 54.464 58.000 0.041 0.000 0.918 91 F CB 3.523 42.526 39.000 0.005 0.000 1.199 91 F HN -0.622 7.770 8.300 0.273 0.072 0.444 92 P HA 0.203 nan 4.420 nan 0.000 0.276 92 P C -1.907 175.166 177.300 -0.377 0.000 1.252 92 P CA -0.509 62.069 63.100 -0.870 0.000 0.802 92 P CB 1.300 32.613 31.700 -0.646 0.000 1.035 93 R N -2.683 117.586 120.500 -0.384 0.000 2.541 93 R HA 0.250 nan 4.340 nan 0.000 0.332 93 R C -1.068 175.128 176.300 -0.173 0.000 0.951 93 R CA -0.072 55.928 56.100 -0.168 0.000 1.136 93 R CB 2.714 32.967 30.300 -0.079 0.000 1.449 93 R HN 0.141 8.312 8.270 -0.554 -0.234 0.531 94 T N -7.488 106.922 114.554 -0.241 0.000 2.821 94 T HA 0.322 nan 4.350 nan 0.000 0.306 94 T C -0.101 174.447 174.700 -0.254 0.000 1.313 94 T CA -1.889 60.091 62.100 -0.200 0.000 1.012 94 T CB 3.354 72.135 68.868 -0.146 0.000 1.298 94 T HN -0.913 7.126 8.240 -0.335 0.000 0.502 95 I N 0.580 121.020 120.570 -0.218 0.000 2.179 95 I HA -0.195 nan 4.170 nan 0.000 0.242 95 I C -0.353 175.619 176.117 -0.243 0.000 1.088 95 I CA 3.841 64.987 61.300 -0.257 0.000 1.357 95 I CB -3.087 34.815 38.000 -0.162 0.000 1.051 95 I HN 0.782 8.889 8.210 -0.171 0.000 0.409 96 P HA -0.245 nan 4.420 nan 0.000 0.215 96 P C 1.808 179.032 177.300 -0.127 0.000 1.153 96 P CA 3.268 66.302 63.100 -0.110 0.000 0.853 96 P CB -0.452 31.207 31.700 -0.067 0.000 0.788 97 Q N -3.046 116.640 119.800 -0.190 0.000 2.170 97 Q HA -0.341 nan 4.340 nan 0.000 0.203 97 Q C 2.475 178.297 176.000 -0.297 0.000 0.976 97 Q CA 3.182 58.838 55.803 -0.244 0.000 0.858 97 Q CB -0.582 27.817 28.738 -0.564 0.000 0.907 97 Q HN -0.276 7.870 8.270 -0.206 0.000 0.433 98 A N 0.462 123.043 122.820 -0.398 0.000 1.873 98 A HA -0.264 nan 4.320 nan 0.000 0.215 98 A C 2.185 179.531 177.584 -0.398 0.000 1.186 98 A CA 3.007 54.739 52.037 -0.508 0.000 0.616 98 A CB -1.087 17.365 19.000 -0.912 0.000 0.823 98 A HN -0.630 7.163 8.150 -0.399 0.117 0.442 99 E N -1.170 118.843 120.200 -0.311 0.000 2.051 99 E HA -0.431 nan 4.350 nan 0.000 0.192 99 E C 2.721 179.342 176.600 0.035 0.000 0.991 99 E CA 3.319 59.690 56.400 -0.047 0.000 0.799 99 E CB -0.182 29.516 29.700 -0.003 0.000 0.748 99 E HN 0.254 8.410 8.360 -0.341 0.000 0.449 100 K N -1.205 119.206 120.400 0.018 0.000 2.097 100 K HA -0.297 nan 4.320 nan 0.000 0.206 100 K C 2.531 179.195 176.600 0.106 0.000 1.049 100 K CA 3.098 59.425 56.287 0.065 0.000 0.933 100 K CB -0.111 32.433 32.500 0.075 0.000 0.717 100 K HN -0.059 8.178 8.250 -0.023 0.000 0.442 101 L N -0.072 121.233 121.223 0.135 0.000 2.017 101 L HA -0.359 nan 4.340 nan 0.000 0.208 101 L C 1.105 178.079 176.870 0.174 0.000 1.073 101 L CA 3.134 58.093 54.840 0.197 0.000 0.745 101 L CB -0.474 41.753 42.059 0.279 0.000 0.894 101 L HN -0.288 7.993 8.230 0.084 0.000 0.432 102 D N -1.752 118.760 120.400 0.187 0.000 2.133 102 D HA -0.489 nan 4.640 nan 0.000 0.192 102 D C 2.183 178.580 176.300 0.162 0.000 1.001 102 D CA 3.492 57.630 54.000 0.229 0.000 0.844 102 D CB -0.138 40.855 40.800 0.321 0.000 0.944 102 D HN -0.315 8.145 8.370 0.150 0.000 0.447 103 Q N -0.899 118.978 119.800 0.128 0.000 2.020 103 Q HA -0.282 nan 4.340 nan 0.000 0.202 103 Q C 2.473 178.523 176.000 0.082 0.000 0.982 103 Q CA 2.536 58.395 55.803 0.094 0.000 0.838 103 Q CB -0.264 28.519 28.738 0.075 0.000 0.899 103 Q HN -0.407 7.870 8.270 0.127 0.070 0.423 104 M N -0.532 119.116 119.600 0.080 0.000 2.106 104 M HA -0.418 nan 4.480 nan 0.000 0.259 104 M C 2.609 178.951 176.300 0.069 0.000 1.068 104 M CA 4.288 59.624 55.300 0.059 0.000 1.100 104 M CB 0.077 32.701 32.600 0.040 0.000 1.351 104 M HN -0.150 8.194 8.290 0.090 0.000 0.404 105 L N -2.664 118.621 121.223 0.102 0.000 2.240 105 L HA -0.317 nan 4.340 nan 0.000 0.211 105 L C 1.755 178.689 176.870 0.107 0.000 1.106 105 L CA 2.252 57.166 54.840 0.124 0.000 0.793 105 L CB -0.864 41.305 42.059 0.182 0.000 0.927 105 L HN 0.072 8.358 8.230 0.120 0.016 0.446 106 K N 0.230 120.689 120.400 0.098 0.000 2.057 106 K HA -0.336 nan 4.320 nan 0.000 0.207 106 K C 2.051 178.688 176.600 0.062 0.000 1.049 106 K CA 3.195 59.529 56.287 0.079 0.000 0.931 106 K CB -0.189 32.356 32.500 0.075 0.000 0.714 106 K HN -0.410 7.904 8.250 0.107 0.000 0.440 107 E N -2.237 117.997 120.200 0.058 0.000 2.112 107 E HA -0.182 nan 4.350 nan 0.000 0.190 107 E C 1.566 178.192 176.600 0.043 0.000 0.979 107 E CA 2.046 58.473 56.400 0.044 0.000 0.814 107 E CB 0.180 29.902 29.700 0.038 0.000 0.762 107 E HN -0.563 7.724 8.360 0.063 0.111 0.460 108 Q N -2.121 117.710 119.800 0.052 0.000 2.435 108 Q HA -0.040 nan 4.340 nan 0.000 0.207 108 Q C 0.733 176.769 176.000 0.060 0.000 0.956 108 Q CA 0.289 56.124 55.803 0.053 0.000 0.917 108 Q CB 0.712 29.487 28.738 0.061 0.000 0.997 108 Q HN -0.604 7.701 8.270 0.058 0.000 0.497 109 G N -0.488 108.350 108.800 0.063 0.000 2.198 109 G HA2 -0.363 nan 3.960 nan 0.000 0.260 109 G HA3 -0.363 nan 3.960 nan 0.000 0.260 109 G C -0.673 174.268 174.900 0.069 0.000 1.025 109 G CA 0.168 45.303 45.100 0.059 0.000 0.769 109 G HN -0.446 7.775 8.290 0.065 0.108 0.507 110 T N -1.688 112.923 114.554 0.095 0.000 3.141 110 T HA 0.337 nan 4.350 nan 0.000 0.377 110 T C -1.923 172.859 174.700 0.135 0.000 1.258 110 T CA -3.353 58.813 62.100 0.109 0.000 1.263 110 T CB 1.148 70.107 68.868 0.151 0.000 1.066 110 T HN -0.271 8.001 8.240 0.104 0.030 0.546 111 P HA 0.128 nan 4.420 nan 0.000 0.276 111 P C -1.128 176.222 177.300 0.083 0.000 1.244 111 P CA -1.029 62.136 63.100 0.110 0.000 0.801 111 P CB 1.041 32.791 31.700 0.082 0.000 1.006 112 L N -0.177 121.112 121.223 0.111 0.000 2.456 112 L HA -0.146 nan 4.340 nan 0.000 0.272 112 L C 0.501 177.361 176.870 -0.017 0.000 1.189 112 L CA 0.954 55.819 54.840 0.042 0.000 0.846 112 L CB 0.062 42.161 42.059 0.068 0.000 1.111 112 L HN 0.112 8.437 8.230 0.157 0.000 0.475 113 E N 2.190 122.338 120.200 -0.086 0.000 2.127 113 E HA -0.028 nan 4.350 nan 0.000 0.191 113 E C -0.496 176.050 176.600 -0.089 0.000 0.964 113 E CA 1.360 57.709 56.400 -0.085 0.000 0.832 113 E CB 0.949 30.573 29.700 -0.127 0.000 0.790 113 E HN 0.557 8.835 8.360 -0.136 0.000 0.465 114 K N -1.984 118.340 120.400 -0.126 0.000 2.464 114 K HA 0.217 nan 4.320 nan 0.000 0.253 114 K C -2.516 173.979 176.600 -0.176 0.000 0.933 114 K CA -1.044 55.162 56.287 -0.135 0.000 0.801 114 K CB 3.370 35.785 32.500 -0.141 0.000 1.271 114 K HN -0.830 7.335 8.250 -0.141 0.000 0.430 115 A N 5.654 128.351 122.820 -0.204 0.000 2.360 115 A HA 0.704 nan 4.320 nan 0.000 0.309 115 A C -1.465 176.018 177.584 -0.168 0.000 1.311 115 A CA -1.357 50.539 52.037 -0.235 0.000 0.805 115 A CB 1.225 19.943 19.000 -0.471 0.000 1.144 115 A HN 0.753 8.700 8.150 -0.151 0.112 0.486 116 I N 4.927 125.407 120.570 -0.150 0.000 2.337 116 I HA 0.134 nan 4.170 nan 0.000 0.291 116 I C -1.322 174.707 176.117 -0.146 0.000 1.046 116 I CA -1.093 60.051 61.300 -0.261 0.000 1.324 116 I CB -0.231 37.589 38.000 -0.300 0.000 1.409 116 I HN 0.138 8.301 8.210 -0.079 0.000 0.494 117 E N 8.718 128.794 120.200 -0.207 0.000 2.194 117 E HA 0.346 nan 4.350 nan 0.000 0.284 117 E C -1.451 175.121 176.600 -0.047 0.000 1.035 117 E CA -1.353 55.060 56.400 0.023 0.000 0.836 117 E CB 1.692 31.569 29.700 0.294 0.000 1.070 117 E HN 0.451 8.521 8.360 -0.483 0.000 0.401 118 L N 8.525 129.765 121.223 0.029 0.000 2.312 118 L HA 0.125 nan 4.340 nan 0.000 0.287 118 L C -1.059 175.842 176.870 0.051 0.000 1.091 118 L CA -0.180 54.672 54.840 0.021 0.000 0.846 118 L CB -0.782 41.320 42.059 0.073 0.000 1.219 118 L HN 0.442 8.722 8.230 0.082 0.000 0.439 119 K N 5.516 125.946 120.400 0.049 0.000 2.227 119 K HA 0.266 nan 4.320 nan 0.000 0.280 119 K C -1.831 174.799 176.600 0.051 0.000 1.041 119 K CA -0.554 55.782 56.287 0.082 0.000 0.905 119 K CB 1.002 33.567 32.500 0.107 0.000 1.068 119 K HN 0.656 8.913 8.250 0.012 0.000 0.470 120 V N 2.869 122.815 119.914 0.053 0.000 2.882 120 V HA 0.057 nan 4.120 nan 0.000 0.295 120 V C -2.124 173.999 176.094 0.049 0.000 1.273 120 V CA -0.793 61.527 62.300 0.034 0.000 0.949 120 V CB 2.381 34.211 31.823 0.012 0.000 1.071 120 V HN 0.049 8.283 8.190 0.074 0.000 0.432 121 D N 5.893 126.321 120.400 0.046 0.000 2.399 121 D HA 0.007 nan 4.640 nan 0.000 0.241 121 D C 0.520 176.858 176.300 0.063 0.000 1.133 121 D CA -0.392 53.643 54.000 0.059 0.000 0.890 121 D CB 1.497 42.321 40.800 0.040 0.000 1.201 121 D HN -0.112 8.278 8.370 0.033 0.000 0.432 122 D N 4.080 124.534 120.400 0.089 0.000 2.149 122 D HA -0.312 nan 4.640 nan 0.000 0.198 122 D C 1.819 178.162 176.300 0.072 0.000 0.990 122 D CA 2.963 57.022 54.000 0.098 0.000 0.839 122 D CB 0.076 40.961 40.800 0.141 0.000 0.948 122 D HN 0.364 8.791 8.370 0.096 0.000 0.460 123 E N -0.991 119.245 120.200 0.059 0.000 2.097 123 E HA -0.335 nan 4.350 nan 0.000 0.196 123 E C 2.477 179.113 176.600 0.061 0.000 1.000 123 E CA 2.515 58.947 56.400 0.055 0.000 0.804 123 E CB -0.012 29.714 29.700 0.043 0.000 0.740 123 E HN -0.624 7.916 8.360 0.055 -0.147 0.454 124 L N -2.547 118.706 121.223 0.051 0.000 2.217 124 L HA -0.222 nan 4.340 nan 0.000 0.211 124 L C 1.794 178.712 176.870 0.080 0.000 1.107 124 L CA 2.190 57.060 54.840 0.051 0.000 0.783 124 L CB 0.056 42.120 42.059 0.008 0.000 0.919 124 L HN -0.658 7.586 8.230 0.043 0.012 0.442 125 L N -1.772 119.491 121.223 0.067 0.000 2.141 125 L HA -0.355 nan 4.340 nan 0.000 0.209 125 L C 1.834 178.760 176.870 0.093 0.000 1.094 125 L CA 2.831 57.711 54.840 0.068 0.000 0.763 125 L CB -0.673 41.407 42.059 0.036 0.000 0.908 125 L HN -0.501 7.602 8.230 0.059 0.162 0.437 126 V N -0.423 119.546 119.914 0.092 0.000 2.295 126 V HA -0.455 nan 4.120 nan 0.000 0.246 126 V C 1.759 177.925 176.094 0.121 0.000 1.049 126 V CA 4.745 67.100 62.300 0.091 0.000 1.024 126 V CB -1.281 30.588 31.823 0.076 0.000 0.648 126 V HN -0.510 7.708 8.190 0.084 0.022 0.447 127 A N -1.606 121.311 122.820 0.162 0.000 1.972 127 A HA -0.261 nan 4.320 nan 0.000 0.219 127 A C 2.480 180.258 177.584 0.322 0.000 1.169 127 A CA 3.063 55.230 52.037 0.216 0.000 0.635 127 A CB -0.815 18.370 19.000 0.309 0.000 0.810 127 A HN -0.159 8.082 8.150 0.152 0.000 0.446 128 R N -1.534 119.159 120.500 0.321 0.000 2.075 128 R HA -0.267 nan 4.340 nan 0.000 0.232 128 R C 2.253 178.748 176.300 0.325 0.000 1.126 128 R CA 3.103 59.411 56.100 0.347 0.000 0.963 128 R CB 0.044 30.471 30.300 0.212 0.000 0.858 128 R HN -0.755 7.565 8.270 0.251 0.101 0.435 129 I N -2.842 117.835 120.570 0.179 0.000 2.353 129 I HA -0.173 nan 4.170 nan 0.000 0.248 129 I C 2.614 178.764 176.117 0.054 0.000 1.119 129 I CA 1.959 63.320 61.300 0.102 0.000 1.417 129 I CB -0.892 37.149 38.000 0.069 0.000 1.078 129 I HN -0.107 8.198 8.210 0.158 0.000 0.421 130 T N 1.864 116.451 114.554 0.055 0.000 2.788 130 T HA -0.161 nan 4.350 nan 0.000 0.268 130 T C 1.425 176.059 174.700 -0.109 0.000 1.044 130 T CA 4.812 66.908 62.100 -0.006 0.000 1.139 130 T CB -0.079 68.797 68.868 0.013 0.000 0.867 130 T HN 0.016 8.313 8.240 0.095 0.000 0.454 131 G N -1.364 107.299 108.800 -0.229 0.000 3.088 131 G HA2 0.087 nan 3.960 nan 0.000 0.217 131 G HA3 0.087 nan 3.960 nan 0.000 0.217 131 G C -1.578 172.899 174.900 -0.704 0.000 1.159 131 G CA -0.789 43.879 45.100 -0.719 0.000 0.760 131 G HN -0.508 7.774 8.290 -0.014 0.000 0.550 132 R N 1.181 121.516 120.500 -0.275 0.000 2.442 132 R HA 0.047 nan 4.340 nan 0.000 0.291 132 R C -1.054 175.221 176.300 -0.042 0.000 1.069 132 R CA 0.708 56.763 56.100 -0.075 0.000 1.022 132 R CB 0.339 30.673 30.300 0.057 0.000 0.976 132 R HN -0.909 7.115 8.270 -0.141 0.162 0.443 133 L N 6.637 127.879 121.223 0.033 0.000 2.362 133 L HA 0.568 nan 4.340 nan 0.000 0.275 133 L C -1.401 175.578 176.870 0.180 0.000 0.998 133 L CA -1.450 53.435 54.840 0.074 0.000 0.820 133 L CB 3.058 45.146 42.059 0.048 0.000 1.270 133 L HN 0.267 8.434 8.230 0.075 0.109 0.415 134 I N -3.098 117.556 120.570 0.140 0.000 2.648 134 I HA 0.725 nan 4.170 nan 0.000 0.304 134 I C -1.875 174.365 176.117 0.204 0.000 1.009 134 I CA -2.581 58.820 61.300 0.169 0.000 1.114 134 I CB 3.337 41.384 38.000 0.079 0.000 1.293 134 I HN 0.845 9.107 8.210 0.087 0.000 0.449 135 H N 5.809 124.978 119.070 0.165 0.000 2.782 135 H HA 0.341 nan 4.556 nan 0.000 0.285 135 H C -1.226 174.142 175.328 0.067 0.000 1.093 135 H CA -2.048 54.071 56.048 0.118 0.000 1.410 135 H CB 1.682 31.536 29.762 0.153 0.000 1.439 135 H HN 0.620 8.998 8.280 0.345 0.110 0.469 136 P HA -0.074 nan 4.420 nan 0.000 0.225 136 P C -0.740 176.366 177.300 -0.322 0.000 1.156 136 P CA 0.883 63.842 63.100 -0.236 0.000 0.787 136 P CB 0.066 31.686 31.700 -0.133 0.000 0.802 137 A N -2.519 119.909 122.820 -0.654 0.000 2.412 137 A HA 0.096 nan 4.320 nan 0.000 0.253 137 A C -0.105 177.351 177.584 -0.215 0.000 1.334 137 A CA 0.292 52.098 52.037 -0.385 0.000 0.929 137 A CB -0.381 18.466 19.000 -0.254 0.000 0.983 137 A HN -0.204 7.198 8.150 -1.190 0.034 0.508 138 S N -1.574 114.027 115.700 -0.166 0.000 4.026 138 S HA 0.050 nan 4.470 nan 0.000 0.198 138 S C 0.915 175.525 174.600 0.017 0.000 1.069 138 S CA 0.551 58.762 58.200 0.018 0.000 1.200 138 S CB 1.841 65.150 63.200 0.181 0.000 1.385 138 S HN -0.422 7.633 8.310 -0.238 0.112 0.449 139 G N 2.391 111.199 108.800 0.014 0.000 2.227 139 G HA2 -0.236 nan 3.960 nan 0.000 0.168 139 G HA3 -0.236 nan 3.960 nan 0.000 0.168 139 G C -1.119 173.802 174.900 0.035 0.000 1.006 139 G CA -0.401 44.714 45.100 0.025 0.000 0.684 139 G HN 0.285 8.577 8.290 0.004 0.000 0.489 140 R N 2.259 122.794 120.500 0.058 0.000 2.488 140 R HA -0.229 nan 4.340 nan 0.000 0.317 140 R C -0.999 175.260 176.300 -0.067 0.000 0.941 140 R CA 0.959 57.044 56.100 -0.026 0.000 1.076 140 R CB 0.262 30.591 30.300 0.049 0.000 0.917 140 R HN -0.209 8.070 8.270 0.110 0.056 0.407 141 S N 4.600 120.197 115.700 -0.172 0.000 2.489 141 S HA 0.607 nan 4.470 nan 0.000 0.291 141 S C -0.962 173.470 174.600 -0.281 0.000 1.151 141 S CA -0.836 57.306 58.200 -0.097 0.000 1.082 141 S CB 1.513 64.704 63.200 -0.015 0.000 1.019 141 S HN -0.060 8.142 8.310 -0.181 0.000 0.492 142 Y N 0.534 120.867 120.300 0.056 0.000 2.630 142 Y HA 0.326 nan 4.550 nan 0.000 0.337 142 Y C -1.456 174.501 175.900 0.094 0.000 1.051 142 Y CA -1.325 56.814 58.100 0.064 0.000 1.121 142 Y CB 4.120 42.598 38.460 0.031 0.000 1.299 142 Y HN 0.952 9.270 8.280 0.247 0.110 0.498 143 H N -0.060 119.115 119.070 0.173 0.000 2.771 143 H HA 0.332 nan 4.556 nan 0.000 0.361 143 H C -0.040 175.290 175.328 0.002 0.000 1.108 143 H CA -1.002 55.079 56.048 0.054 0.000 1.201 143 H CB 3.670 33.464 29.762 0.053 0.000 1.681 143 H HN 0.427 8.791 8.280 0.346 0.124 0.534 144 K N 5.714 125.927 120.400 -0.311 0.000 2.026 144 K HA -0.283 nan 4.320 nan 0.000 0.208 144 K C 0.908 177.493 176.600 -0.025 0.000 1.048 144 K CA 3.309 59.503 56.287 -0.154 0.000 0.929 144 K CB 0.228 32.586 32.500 -0.237 0.000 0.713 144 K HN 0.246 8.032 8.250 -0.773 0.000 0.439 145 I N -2.969 117.607 120.570 0.009 0.000 2.270 145 I HA -0.202 nan 4.170 nan 0.000 0.239 145 I C 1.634 177.896 176.117 0.242 0.000 1.080 145 I CA 2.132 63.457 61.300 0.042 0.000 1.383 145 I CB 0.002 37.880 38.000 -0.202 0.000 1.097 145 I HN -0.731 7.450 8.210 -0.047 0.000 0.420 146 F N -2.458 117.644 119.950 0.253 0.000 2.780 146 F HA -0.021 nan 4.527 nan 0.000 0.299 146 F C 0.280 176.118 175.800 0.063 0.000 1.146 146 F CA -0.215 57.797 58.000 0.020 0.000 1.428 146 F CB -0.070 38.772 39.000 -0.263 0.000 1.115 146 F HN -0.427 8.061 8.300 0.313 0.000 0.583 147 N N -2.278 116.602 118.700 0.301 0.000 3.161 147 N HA 0.211 nan 4.740 nan 0.000 0.174 147 N C -3.055 172.602 175.510 0.244 0.000 1.308 147 N CA -1.045 52.142 53.050 0.228 0.000 1.294 147 N CB 0.458 39.070 38.487 0.208 0.000 1.642 147 N HN -0.706 7.791 8.380 0.308 0.067 0.624 148 P HA 0.350 nan 4.420 nan 0.000 0.275 148 P C -2.424 174.956 177.300 0.133 0.000 1.227 148 P CA -1.797 61.383 63.100 0.134 0.000 0.781 148 P CB -0.509 31.237 31.700 0.077 0.000 0.906 149 P HA -0.022 nan 4.420 nan 0.000 0.268 149 P C -1.142 176.115 177.300 -0.071 0.000 1.205 149 P CA -0.621 62.382 63.100 -0.162 0.000 0.771 149 P CB 0.858 32.279 31.700 -0.465 0.000 0.858 150 K N 1.098 121.470 120.400 -0.047 0.000 2.007 150 K HA -0.219 nan 4.320 nan 0.000 0.206 150 K C 0.637 177.205 176.600 -0.054 0.000 1.047 150 K CA 2.171 58.439 56.287 -0.030 0.000 0.937 150 K CB 0.585 33.078 32.500 -0.012 0.000 0.718 150 K HN 0.324 8.993 8.250 -0.033 -0.439 0.438 151 E N 0.546 120.699 120.200 -0.079 0.000 2.070 151 E HA -0.067 nan 4.350 nan 0.000 0.282 151 E C -1.018 175.509 176.600 -0.122 0.000 1.104 151 E CA -0.224 56.124 56.400 -0.087 0.000 0.876 151 E CB 0.002 29.649 29.700 -0.087 0.000 1.055 151 E HN -0.538 8.001 8.360 -0.083 -0.230 0.401 152 D N 6.486 126.829 120.400 -0.095 0.000 2.458 152 D HA -0.186 nan 4.640 nan 0.000 0.243 152 D C -0.128 176.103 176.300 -0.115 0.000 1.146 152 D CA 2.104 56.041 54.000 -0.104 0.000 0.877 152 D CB 0.589 41.347 40.800 -0.070 0.000 1.176 152 D HN 0.309 8.637 8.370 -0.071 0.000 0.461 153 M N -3.522 115.991 119.600 -0.146 0.000 2.872 153 M HA -0.552 nan 4.480 nan 0.000 0.200 153 M C -1.535 174.683 176.300 -0.138 0.000 0.582 153 M CA 1.462 56.686 55.300 -0.127 0.000 0.706 153 M CB -1.974 30.580 32.600 -0.077 0.000 2.560 153 M HN 0.351 8.540 8.290 -0.168 0.000 0.476 154 K N -1.359 118.921 120.400 -0.201 0.000 2.471 154 K HA 0.424 nan 4.320 nan 0.000 0.252 154 K C -1.477 174.951 176.600 -0.286 0.000 0.938 154 K CA -1.290 54.887 56.287 -0.183 0.000 0.796 154 K CB 2.146 34.570 32.500 -0.126 0.000 1.161 154 K HN -0.391 7.666 8.250 -0.239 0.050 0.425 155 D N 6.043 126.304 120.400 -0.231 0.000 2.422 155 D HA -0.222 nan 4.640 nan 0.000 0.263 155 D C 0.689 176.904 176.300 -0.141 0.000 1.334 155 D CA 0.282 54.157 54.000 -0.209 0.000 1.105 155 D CB -0.129 40.473 40.800 -0.330 0.000 1.107 155 D HN 0.880 9.044 8.370 -0.160 0.110 0.522 156 D N 6.355 126.677 120.400 -0.129 0.000 2.204 156 D HA -0.405 nan 4.640 nan 0.000 0.189 156 D C 1.875 178.160 176.300 -0.025 0.000 1.006 156 D CA 2.884 56.850 54.000 -0.057 0.000 0.855 156 D CB -0.664 40.138 40.800 0.004 0.000 0.946 156 D HN 0.049 8.260 8.370 -0.270 -0.003 0.448 157 V N -7.583 112.338 119.914 0.012 0.000 2.594 157 V HA -0.044 nan 4.120 nan 0.000 0.253 157 V C 1.338 177.409 176.094 -0.037 0.000 1.069 157 V CA 1.843 64.139 62.300 -0.005 0.000 1.082 157 V CB -0.486 31.342 31.823 0.008 0.000 0.680 157 V HN 0.268 8.499 8.190 0.069 0.000 0.469 158 T N -6.398 108.109 114.554 -0.079 0.000 3.393 158 T HA 0.389 nan 4.350 nan 0.000 0.298 158 T C 1.396 176.019 174.700 -0.128 0.000 1.004 158 T CA -1.017 61.021 62.100 -0.103 0.000 0.956 158 T CB 0.511 69.300 68.868 -0.132 0.000 1.182 158 T HN -0.021 8.016 8.240 -0.090 0.149 0.497 159 G N 3.057 111.791 108.800 -0.110 0.000 2.530 159 G HA2 -0.490 nan 3.960 nan 0.000 0.247 159 G HA3 -0.490 nan 3.960 nan 0.000 0.247 159 G C -0.065 174.777 174.900 -0.095 0.000 1.067 159 G CA 1.219 46.266 45.100 -0.088 0.000 0.650 159 G HN 0.395 8.624 8.290 -0.102 0.000 0.531 160 E N 1.943 122.063 120.200 -0.134 0.000 2.425 160 E HA -0.093 nan 4.350 nan 0.000 0.258 160 E C -1.085 175.509 176.600 -0.010 0.000 1.151 160 E CA -0.186 56.182 56.400 -0.054 0.000 0.958 160 E CB 0.893 30.605 29.700 0.021 0.000 0.968 160 E HN 0.118 8.226 8.360 -0.199 0.133 0.451 161 A N 0.635 123.498 122.820 0.072 0.000 2.388 161 A HA 0.286 nan 4.320 nan 0.000 0.257 161 A C -0.669 176.982 177.584 0.112 0.000 1.095 161 A CA -0.001 52.068 52.037 0.053 0.000 0.791 161 A CB 0.515 19.536 19.000 0.035 0.000 1.029 161 A HN 0.276 8.479 8.150 0.089 0.000 0.489 162 L N 2.412 123.660 121.223 0.041 0.000 2.343 162 L HA 0.461 nan 4.340 nan 0.000 0.275 162 L C -0.358 176.531 176.870 0.031 0.000 1.056 162 L CA -0.302 54.573 54.840 0.058 0.000 0.804 162 L CB 1.501 43.550 42.059 -0.017 0.000 1.203 162 L HN -0.039 8.184 8.230 -0.012 0.000 0.440 163 V N -1.363 118.575 119.914 0.040 0.000 3.141 163 V HA 0.578 nan 4.120 nan 0.000 0.312 163 V C -2.124 173.978 176.094 0.014 0.000 1.157 163 V CA -2.969 59.340 62.300 0.015 0.000 1.041 163 V CB 3.859 35.687 31.823 0.008 0.000 1.071 163 V HN 0.974 9.204 8.190 0.066 0.000 0.441 164 Q N -0.404 119.396 119.800 0.000 0.000 2.230 164 Q HA 0.284 nan 4.340 nan 0.000 0.248 164 Q C -0.707 175.295 176.000 0.002 0.000 0.915 164 Q CA -1.007 54.795 55.803 -0.002 0.000 0.900 164 Q CB 1.639 30.369 28.738 -0.012 0.000 1.229 164 Q HN 0.253 8.520 8.270 -0.004 0.000 0.439 165 R N 3.257 123.761 120.500 0.006 0.000 2.543 165 R HA 0.022 nan 4.340 nan 0.000 0.277 165 R C 2.005 178.307 176.300 0.004 0.000 1.074 165 R CA 0.405 56.509 56.100 0.006 0.000 1.076 165 R CB 0.751 31.058 30.300 0.012 0.000 0.993 165 R HN 0.589 8.865 8.270 0.009 0.000 0.459 166 S N 3.793 119.495 115.700 0.003 0.000 2.453 166 S HA -0.161 nan 4.470 nan 0.000 0.231 166 S C -0.099 174.504 174.600 0.006 0.000 1.005 166 S CA 2.259 60.461 58.200 0.002 0.000 0.949 166 S CB -0.002 63.199 63.200 0.001 0.000 0.774 166 S HN 0.531 8.842 8.310 0.002 0.000 0.510 167 D N -2.968 117.437 120.400 0.009 0.000 2.328 167 D HA 0.070 nan 4.640 nan 0.000 0.221 167 D C -0.333 175.976 176.300 0.015 0.000 1.072 167 D CA -0.021 53.987 54.000 0.012 0.000 0.850 167 D CB -0.664 40.145 40.800 0.014 0.000 0.922 167 D HN -0.158 8.187 8.370 0.009 0.030 0.516 168 D N 0.528 120.935 120.400 0.013 0.000 2.881 168 D HA 0.100 nan 4.640 nan 0.000 0.240 168 D C -1.638 174.669 176.300 0.011 0.000 1.249 168 D CA -0.620 53.389 54.000 0.015 0.000 0.839 168 D CB -1.471 39.337 40.800 0.013 0.000 1.042 168 D HN -0.418 7.767 8.370 0.010 0.190 0.475 169 N N -2.303 116.404 118.700 0.012 0.000 2.430 169 N HA 0.104 nan 4.740 nan 0.000 0.292 169 N C 0.369 175.889 175.510 0.017 0.000 1.051 169 N CA -1.008 52.049 53.050 0.012 0.000 0.917 169 N CB 2.092 40.585 38.487 0.009 0.000 1.164 169 N HN -0.934 7.346 8.380 0.014 0.108 0.484 170 A N 1.602 124.433 122.820 0.018 0.000 2.178 170 A HA -0.296 nan 4.320 nan 0.000 0.218 170 A C 1.687 179.286 177.584 0.025 0.000 1.157 170 A CA 2.579 54.631 52.037 0.024 0.000 0.689 170 A CB -0.622 18.392 19.000 0.024 0.000 0.787 170 A HN 0.639 8.798 8.150 0.014 0.000 0.465 171 D N -1.184 119.228 120.400 0.021 0.000 2.110 171 D HA -0.216 nan 4.640 nan 0.000 0.202 171 D C 1.644 177.958 176.300 0.023 0.000 0.975 171 D CA 2.708 56.720 54.000 0.021 0.000 0.839 171 D CB 0.031 40.841 40.800 0.016 0.000 0.996 171 D HN -0.386 8.018 8.370 0.018 -0.024 0.464 172 A N -0.342 122.491 122.820 0.021 0.000 1.940 172 A HA -0.232 nan 4.320 nan 0.000 0.219 172 A C 1.968 179.568 177.584 0.027 0.000 1.176 172 A CA 2.867 54.918 52.037 0.022 0.000 0.631 172 A CB -0.547 18.465 19.000 0.019 0.000 0.814 172 A HN 0.068 8.627 8.150 0.018 -0.398 0.446 173 L N -2.119 119.122 121.223 0.029 0.000 2.093 173 L HA -0.292 nan 4.340 nan 0.000 0.208 173 L C 1.698 178.593 176.870 0.041 0.000 1.085 173 L CA 3.110 57.970 54.840 0.033 0.000 0.755 173 L CB -0.331 41.749 42.059 0.035 0.000 0.904 173 L HN 0.502 8.537 8.230 0.026 0.211 0.435 174 K N -1.996 118.430 120.400 0.043 0.000 2.097 174 K HA -0.364 nan 4.320 nan 0.000 0.206 174 K C 2.464 179.098 176.600 0.056 0.000 1.049 174 K CA 3.854 60.172 56.287 0.052 0.000 0.933 174 K CB -0.526 32.002 32.500 0.046 0.000 0.717 174 K HN -0.577 7.695 8.250 0.037 0.000 0.442 175 K N -0.698 119.729 120.400 0.044 0.000 2.116 175 K HA -0.228 nan 4.320 nan 0.000 0.203 175 K C 2.439 179.066 176.600 0.045 0.000 1.052 175 K CA 2.951 59.264 56.287 0.042 0.000 0.952 175 K CB -0.252 32.267 32.500 0.032 0.000 0.729 175 K HN -0.733 7.433 8.250 0.038 0.107 0.446 176 R N -0.228 120.297 120.500 0.042 0.000 2.091 176 R HA -0.317 nan 4.340 nan 0.000 0.238 176 R C 2.724 179.054 176.300 0.050 0.000 1.136 176 R CA 3.567 59.692 56.100 0.042 0.000 0.959 176 R CB -0.140 30.179 30.300 0.031 0.000 0.856 176 R HN 0.350 8.532 8.270 0.038 0.111 0.437 177 L N -1.830 119.424 121.223 0.053 0.000 2.072 177 L HA -0.267 nan 4.340 nan 0.000 0.205 177 L C 1.576 178.500 176.870 0.091 0.000 1.079 177 L CA 2.807 57.677 54.840 0.050 0.000 0.752 177 L CB -0.251 41.872 42.059 0.107 0.000 0.906 177 L HN -0.284 7.979 8.230 0.056 0.000 0.436 178 A N -1.034 121.866 122.820 0.134 0.000 1.908 178 A HA -0.398 nan 4.320 nan 0.000 0.218 178 A C 1.918 179.558 177.584 0.094 0.000 1.181 178 A CA 3.121 55.250 52.037 0.152 0.000 0.627 178 A CB -1.087 17.975 19.000 0.103 0.000 0.818 178 A HN -0.421 7.795 8.150 0.110 0.000 0.445 179 A N -1.630 121.225 122.820 0.058 0.000 1.930 179 A HA -0.249 nan 4.320 nan 0.000 0.217 179 A C 1.401 178.982 177.584 -0.005 0.000 1.175 179 A CA 2.714 54.767 52.037 0.027 0.000 0.627 179 A CB -0.808 18.210 19.000 0.031 0.000 0.815 179 A HN -0.243 7.938 8.150 0.062 0.007 0.443 180 Y N 0.051 120.278 120.300 -0.121 0.000 2.128 180 Y HA -0.509 nan 4.550 nan 0.000 0.284 180 Y C 1.918 177.697 175.900 -0.201 0.000 1.154 180 Y CA 4.105 62.091 58.100 -0.190 0.000 1.149 180 Y CB -0.007 38.274 38.460 -0.298 0.000 0.976 180 Y HN -0.386 7.868 8.280 0.096 0.083 0.505 181 H N -2.229 116.847 119.070 0.011 0.000 2.357 181 H HA -0.277 nan 4.556 nan 0.000 0.301 181 H C 1.892 177.151 175.328 -0.116 0.000 1.082 181 H CA 3.263 59.271 56.048 -0.067 0.000 1.342 181 H CB -0.101 29.694 29.762 0.054 0.000 1.389 181 H HN -0.053 8.086 8.280 -0.234 0.000 0.511 182 A N -1.676 121.154 122.820 0.017 0.000 1.897 182 A HA -0.125 nan 4.320 nan 0.000 0.215 182 A C 1.416 178.957 177.584 -0.072 0.000 1.181 182 A CA 2.218 54.248 52.037 -0.012 0.000 0.620 182 A CB 0.371 19.375 19.000 0.007 0.000 0.821 182 A HN 0.132 8.199 8.150 0.040 0.106 0.443 183 Q N -5.878 113.854 119.800 -0.114 0.000 2.471 183 Q HA 0.084 nan 4.340 nan 0.000 0.241 183 Q C 1.635 177.521 176.000 -0.190 0.000 0.886 183 Q CA 1.919 57.648 55.803 -0.124 0.000 0.953 183 Q CB 2.188 30.874 28.738 -0.086 0.000 1.108 183 Q HN 0.243 8.327 8.270 -0.126 0.110 0.575 184 T N 1.939 116.316 114.554 -0.296 0.000 2.939 184 T HA 0.006 nan 4.350 nan 0.000 0.254 184 T C 1.886 176.333 174.700 -0.421 0.000 1.041 184 T CA 3.723 65.615 62.100 -0.347 0.000 1.142 184 T CB -0.024 68.645 68.868 -0.332 0.000 0.874 184 T HN -0.440 7.502 8.240 -0.334 0.098 0.452 185 E N 1.410 121.232 120.200 -0.630 0.000 2.160 185 E HA -0.170 nan 4.350 nan 0.000 0.195 185 E C -0.140 176.358 176.600 -0.169 0.000 0.991 185 E CA 4.546 60.700 56.400 -0.410 0.000 0.810 185 E CB -1.235 28.284 29.700 -0.302 0.000 0.742 185 E HN 0.037 7.929 8.360 -0.780 0.000 0.466 186 P HA -0.229 nan 4.420 nan 0.000 0.219 186 P C 0.954 178.193 177.300 -0.101 0.000 1.146 186 P CA 2.354 65.390 63.100 -0.107 0.000 0.808 186 P CB -0.386 31.252 31.700 -0.103 0.000 0.779 187 I N -2.811 117.677 120.570 -0.136 0.000 2.361 187 I HA -0.488 nan 4.170 nan 0.000 0.251 187 I C 1.603 177.680 176.117 -0.066 0.000 1.133 187 I CA 3.652 64.843 61.300 -0.181 0.000 1.413 187 I CB -0.102 37.786 38.000 -0.185 0.000 1.073 187 I HN -0.017 7.952 8.210 -0.159 0.145 0.424 188 V N -0.005 119.937 119.914 0.047 0.000 2.392 188 V HA -0.520 nan 4.120 nan 0.000 0.249 188 V C 1.813 177.896 176.094 -0.018 0.000 1.059 188 V CA 4.515 66.897 62.300 0.136 0.000 1.051 188 V CB -0.936 30.951 31.823 0.107 0.000 0.658 188 V HN -0.372 7.797 8.190 0.007 0.025 0.455 189 D N 0.017 120.375 120.400 -0.069 0.000 2.144 189 D HA -0.235 nan 4.640 nan 0.000 0.200 189 D C 2.006 178.282 176.300 -0.040 0.000 0.978 189 D CA 2.836 56.776 54.000 -0.101 0.000 0.833 189 D CB -0.585 40.162 40.800 -0.089 0.000 0.961 189 D HN -0.599 7.736 8.370 -0.058 0.000 0.470 190 F N 1.745 121.569 119.950 -0.211 0.000 2.091 190 F HA -0.490 nan 4.527 nan 0.000 0.299 190 F C 1.558 177.231 175.800 -0.213 0.000 1.103 190 F CA 3.931 61.765 58.000 -0.277 0.000 1.228 190 F CB 0.224 38.940 39.000 -0.472 0.000 0.984 190 F HN -0.859 7.394 8.300 0.056 0.080 0.477 191 Y N -4.402 116.095 120.300 0.327 0.000 2.475 191 Y HA -0.286 nan 4.550 nan 0.000 0.289 191 Y C 1.906 177.890 175.900 0.141 0.000 1.121 191 Y CA 1.726 59.978 58.100 0.254 0.000 1.257 191 Y CB -0.716 37.949 38.460 0.341 0.000 1.026 191 Y HN -0.604 7.735 8.280 0.099 0.000 0.555 192 K N 0.343 120.831 120.400 0.147 0.000 2.057 192 K HA -0.351 nan 4.320 nan 0.000 0.207 192 K C 2.838 179.435 176.600 -0.005 0.000 1.049 192 K CA 3.538 59.822 56.287 -0.006 0.000 0.931 192 K CB -0.336 32.001 32.500 -0.272 0.000 0.714 192 K HN -0.062 8.150 8.250 0.082 0.087 0.440 193 K N -2.262 118.104 120.400 -0.057 0.000 2.439 193 K HA -0.125 nan 4.320 nan 0.000 0.197 193 K C 1.097 177.646 176.600 -0.085 0.000 1.041 193 K CA 2.472 58.701 56.287 -0.096 0.000 0.970 193 K CB -0.123 32.280 32.500 -0.161 0.000 0.773 193 K HN 0.047 8.249 8.250 -0.071 0.006 0.479 194 T N -9.055 105.477 114.554 -0.037 0.000 3.054 194 T HA 0.306 nan 4.350 nan 0.000 0.255 194 T C 0.838 175.577 174.700 0.065 0.000 1.035 194 T CA -0.927 61.171 62.100 -0.003 0.000 0.941 194 T CB -0.296 68.579 68.868 0.013 0.000 1.026 194 T HN -0.460 7.628 8.240 0.008 0.157 0.533 195 G N 2.864 111.723 108.800 0.097 0.000 2.176 195 G HA2 -0.354 nan 3.960 nan 0.000 0.252 195 G HA3 -0.354 nan 3.960 nan 0.000 0.252 195 G C -0.352 174.627 174.900 0.133 0.000 1.024 195 G CA 0.911 46.079 45.100 0.114 0.000 0.755 195 G HN -0.152 8.009 8.290 0.094 0.185 0.507 196 I N -10.336 110.342 120.570 0.180 0.000 4.154 196 I HA 0.394 nan 4.170 nan 0.000 0.334 196 I C -0.508 175.688 176.117 0.132 0.000 1.371 196 I CA -1.894 59.474 61.300 0.113 0.000 1.110 196 I CB 1.031 39.062 38.000 0.051 0.000 1.085 196 I HN -0.628 7.725 8.210 0.239 0.000 0.398 197 W N 2.820 124.146 121.300 0.043 0.000 2.190 197 W HA -0.173 nan 4.660 nan 0.000 0.330 197 W C -1.603 174.913 176.519 -0.004 0.000 1.299 197 W CA 1.246 58.615 57.345 0.040 0.000 1.215 197 W CB 0.910 30.434 29.460 0.108 0.000 1.147 197 W HN -0.815 7.627 8.180 0.437 0.000 0.563 198 A N 7.230 129.409 122.820 -1.068 0.000 2.488 198 A HA 0.264 nan 4.320 nan 0.000 0.298 198 A C -2.263 174.367 177.584 -1.591 0.000 1.044 198 A CA -0.484 50.808 52.037 -1.241 0.000 0.693 198 A CB 3.061 21.708 19.000 -0.589 0.000 1.272 198 A HN 0.160 7.693 8.150 -1.029 0.000 0.402 199 G N 0.273 108.159 108.800 -1.522 0.000 2.377 199 G HA2 0.618 nan 3.960 nan 0.000 0.299 199 G HA3 0.618 nan 3.960 nan 0.000 0.299 199 G C -1.996 172.646 174.900 -0.431 0.000 1.150 199 G CA -1.178 43.486 45.100 -0.727 0.000 0.847 199 G HN 0.044 7.458 8.290 -1.459 0.000 0.501 200 V N 2.408 122.133 119.914 -0.316 0.000 2.769 200 V HA 0.490 nan 4.120 nan 0.000 0.312 200 V C -1.571 174.456 176.094 -0.113 0.000 1.061 200 V CA -1.643 60.499 62.300 -0.264 0.000 0.931 200 V CB 4.006 35.567 31.823 -0.437 0.000 1.010 200 V HN 1.102 9.030 8.190 -0.263 0.104 0.433 201 D N 5.142 125.500 120.400 -0.070 0.000 2.422 201 D HA 0.185 nan 4.640 nan 0.000 0.227 201 D C 0.131 176.431 176.300 0.000 0.000 1.190 201 D CA -1.238 52.749 54.000 -0.021 0.000 0.905 201 D CB 0.226 41.016 40.800 -0.016 0.000 1.034 201 D HN -0.053 8.546 8.370 -0.086 -0.281 0.507 202 A N 6.311 129.138 122.820 0.012 0.000 2.307 202 A HA 0.184 nan 4.320 nan 0.000 0.218 202 A C 0.718 178.307 177.584 0.008 0.000 1.228 202 A CA 0.894 52.950 52.037 0.032 0.000 0.857 202 A CB -0.277 18.750 19.000 0.047 0.000 0.897 202 A HN 0.527 8.582 8.150 0.011 0.101 0.495 203 S N -1.931 113.765 115.700 -0.007 0.000 2.527 203 S HA -0.129 nan 4.470 nan 0.000 0.222 203 S C 0.687 175.255 174.600 -0.053 0.000 0.985 203 S CA 1.242 59.421 58.200 -0.034 0.000 0.921 203 S CB 0.169 63.353 63.200 -0.027 0.000 0.772 203 S HN -0.445 8.005 8.310 -0.001 -0.141 0.529 204 Q N 2.631 122.414 119.800 -0.028 0.000 2.500 204 Q HA 0.170 nan 4.340 nan 0.000 0.215 204 Q C -1.747 174.230 176.000 -0.037 0.000 1.062 204 Q CA -1.200 54.585 55.803 -0.030 0.000 0.996 204 Q CB -1.345 27.391 28.738 -0.004 0.000 1.239 204 Q HN -0.866 7.354 8.270 -0.010 0.045 0.578 205 P HA 0.233 nan 4.420 nan 0.000 0.274 205 P C -1.148 176.162 177.300 0.016 0.000 1.256 205 P CA -1.371 61.711 63.100 -0.030 0.000 0.795 205 P CB -0.893 30.791 31.700 -0.027 0.000 1.038 206 P HA -0.188 nan 4.420 nan 0.000 0.214 206 P C 1.380 178.737 177.300 0.094 0.000 1.163 206 P CA 3.256 66.380 63.100 0.041 0.000 0.883 206 P CB -0.266 31.437 31.700 0.005 0.000 0.788 207 A N -4.545 118.325 122.820 0.085 0.000 1.969 207 A HA -0.135 nan 4.320 nan 0.000 0.218 207 A C 2.553 180.228 177.584 0.151 0.000 1.169 207 A CA 3.153 55.272 52.037 0.137 0.000 0.635 207 A CB -1.022 18.032 19.000 0.089 0.000 0.810 207 A HN 0.229 8.410 8.150 0.052 0.000 0.445 208 T N 1.928 116.540 114.554 0.096 0.000 2.942 208 T HA -0.163 nan 4.350 nan 0.000 0.265 208 T C 2.161 176.920 174.700 0.098 0.000 1.062 208 T CA 4.092 66.234 62.100 0.070 0.000 1.139 208 T CB -0.323 68.565 68.868 0.034 0.000 0.883 208 T HN -0.636 7.627 8.240 0.073 0.021 0.468 209 V N 1.912 121.910 119.914 0.140 0.000 2.427 209 V HA -0.265 nan 4.120 nan 0.000 0.248 209 V C 1.066 177.384 176.094 0.374 0.000 1.051 209 V CA 4.346 66.770 62.300 0.208 0.000 1.048 209 V CB -0.953 30.999 31.823 0.216 0.000 0.666 209 V HN 0.224 8.409 8.190 0.120 0.078 0.456 210 W N 0.275 121.646 121.300 0.119 0.000 2.409 210 W HA -0.438 nan 4.660 nan 0.000 0.299 210 W C 1.015 177.609 176.519 0.126 0.000 1.203 210 W CA 2.635 60.041 57.345 0.102 0.000 1.298 210 W CB 0.475 29.923 29.460 -0.019 0.000 1.127 210 W HN -0.177 8.151 8.180 0.389 0.086 0.528 211 A N -1.344 121.460 122.820 -0.026 0.000 1.908 211 A HA -0.477 nan 4.320 nan 0.000 0.218 211 A C 1.818 179.314 177.584 -0.146 0.000 1.181 211 A CA 3.337 55.270 52.037 -0.172 0.000 0.627 211 A CB -1.163 17.804 19.000 -0.055 0.000 0.818 211 A HN -0.162 8.076 8.150 0.148 0.000 0.445 212 D N -1.138 119.235 120.400 -0.045 0.000 2.144 212 D HA -0.249 nan 4.640 nan 0.000 0.199 212 D C 2.022 178.261 176.300 -0.102 0.000 0.984 212 D CA 2.593 56.554 54.000 -0.066 0.000 0.834 212 D CB -0.219 40.559 40.800 -0.036 0.000 0.955 212 D HN -0.634 7.740 8.370 0.022 0.009 0.465 213 F N 0.383 120.226 119.950 -0.177 0.000 2.046 213 F HA -0.399 nan 4.527 nan 0.000 0.297 213 F C 2.049 177.659 175.800 -0.318 0.000 1.123 213 F CA 4.069 61.952 58.000 -0.194 0.000 1.199 213 F CB 0.185 39.137 39.000 -0.080 0.000 0.972 213 F HN -0.482 7.831 8.300 0.193 0.103 0.474 214 L N -2.589 118.429 121.223 -0.341 0.000 1.990 214 L HA -0.662 nan 4.340 nan 0.000 0.213 214 L C 1.948 178.710 176.870 -0.179 0.000 1.072 214 L CA 3.517 58.141 54.840 -0.359 0.000 0.755 214 L CB -0.637 41.101 42.059 -0.534 0.000 0.889 214 L HN 0.192 8.083 8.230 -0.566 0.000 0.432 215 N N -1.677 116.917 118.700 -0.178 0.000 2.060 215 N HA -0.373 nan 4.740 nan 0.000 0.195 215 N C 2.582 178.021 175.510 -0.119 0.000 1.028 215 N CA 3.161 56.134 53.050 -0.128 0.000 0.861 215 N CB 0.062 38.478 38.487 -0.119 0.000 1.029 215 N HN -0.512 7.741 8.380 -0.211 0.000 0.428 216 K N -1.392 118.918 120.400 -0.149 0.000 2.288 216 K HA -0.142 nan 4.320 nan 0.000 0.201 216 K C 1.017 177.535 176.600 -0.137 0.000 1.048 216 K CA 1.431 57.610 56.287 -0.179 0.000 0.956 216 K CB -0.176 32.147 32.500 -0.294 0.000 0.746 216 K HN -0.273 7.773 8.250 -0.163 0.106 0.461 217 L N -4.435 116.741 121.223 -0.078 0.000 2.313 217 L HA -0.091 nan 4.340 nan 0.000 0.214 217 L C 1.174 178.032 176.870 -0.020 0.000 1.119 217 L CA 0.855 55.677 54.840 -0.031 0.000 0.809 217 L CB 0.581 42.686 42.059 0.076 0.000 0.933 217 L HN -0.355 7.691 8.230 -0.072 0.141 0.449 218 G N -2.984 105.797 108.800 -0.031 0.000 2.212 218 G HA2 -0.357 nan 3.960 nan 0.000 0.255 218 G HA3 -0.357 nan 3.960 nan 0.000 0.255 218 G C -0.138 174.764 174.900 0.003 0.000 1.062 218 G CA 0.874 45.959 45.100 -0.023 0.000 0.815 218 G HN -0.372 7.739 8.290 -0.053 0.148 0.497 219 K N -2.938 117.470 120.400 0.013 0.000 2.493 219 K HA 0.178 nan 4.320 nan 0.000 0.201 219 K C -0.236 176.342 176.600 -0.036 0.000 1.355 219 K CA -0.055 56.248 56.287 0.027 0.000 0.953 219 K CB 2.287 34.867 32.500 0.134 0.000 1.316 219 K HN -0.371 7.876 8.250 -0.005 0.000 0.522 220 N N 0.000 118.654 118.700 -0.076 0.000 1.763 220 N HA 0.000 nan 4.740 nan 0.000 0.220 220 N CA 0.000 52.980 53.050 -0.117 0.000 0.885 220 N CB 0.000 38.378 38.487 -0.181 0.000 1.341 220 N HN 0.000 8.338 8.380 -0.070 0.000 0.667