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 2es0_1_A DATA FIRST_RESID 324 DATA SEQUENCE MPSQQRVKRW GFSFDEILKD QVGRDQFLRF LESEFSSENL RFWLAVQDLK DATA SEQUENCE KQPLQDVAKR VEEIWQEFLA PGAPSAINLD SHSYEITSQN VKDGGRYTFE DATA SEQUENCE DAQEHIYKLM KSDSYARFLR SNAYQDLLL 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 324 M HA 0.000 nan 4.480 nan 0.000 0.227 324 M C 0.000 176.318 176.300 0.029 0.000 1.140 324 M CA 0.000 55.320 55.300 0.033 0.000 0.988 324 M CB 0.000 32.611 32.600 0.018 0.000 1.302 325 P HA 0.696 nan 4.420 nan 0.000 0.284 325 P C -0.699 176.553 177.300 -0.080 0.000 1.258 325 P CA -0.416 62.682 63.100 -0.002 0.000 0.824 325 P CB 0.868 32.594 31.700 0.043 0.000 1.038 326 S N 0.685 116.325 115.700 -0.100 0.000 2.600 326 S HA 0.016 4.488 4.470 0.003 0.000 0.265 326 S C 1.090 175.580 174.600 -0.184 0.000 1.325 326 S CA -0.458 57.674 58.200 -0.115 0.000 1.002 326 S CB 0.596 63.740 63.200 -0.093 0.000 0.921 326 S HN 0.406 nan 8.310 nan 0.000 0.554 327 Q N 0.419 120.131 119.800 -0.147 0.000 2.167 327 Q HA -0.110 4.232 4.340 0.003 0.000 0.202 327 Q C 2.488 178.373 176.000 -0.193 0.000 0.970 327 Q CA 1.571 57.275 55.803 -0.164 0.000 0.855 327 Q CB -1.026 27.648 28.738 -0.106 0.000 0.911 327 Q HN 0.866 nan 8.270 nan 0.000 0.438 328 Q N 1.319 121.022 119.800 -0.162 0.000 2.050 328 Q HA -0.181 4.161 4.340 0.003 0.000 0.202 328 Q C 2.144 178.013 176.000 -0.218 0.000 0.980 328 Q CA 2.021 57.732 55.803 -0.153 0.000 0.840 328 Q CB -0.190 28.481 28.738 -0.112 0.000 0.898 328 Q HN 0.717 nan 8.270 nan 0.000 0.424 329 R N -0.997 119.334 120.500 -0.282 0.000 2.100 329 R HA 0.041 4.383 4.340 0.003 0.000 0.220 329 R C 2.256 177.995 176.300 -0.936 0.000 1.091 329 R CA 1.432 57.294 56.100 -0.397 0.000 0.986 329 R CB -0.818 29.346 30.300 -0.225 0.000 0.888 329 R HN 0.324 nan 8.270 nan 0.000 0.444 330 V N 1.809 121.113 119.914 -1.016 0.000 2.324 330 V HA -0.277 3.845 4.120 0.003 0.000 0.250 330 V C 2.692 178.404 176.094 -0.637 0.000 1.060 330 V CA 2.337 63.891 62.300 -1.243 0.000 1.042 330 V CB -0.593 30.817 31.823 -0.688 0.000 0.650 330 V HN 0.412 nan 8.190 nan 0.000 0.450 331 K N -0.475 119.704 120.400 -0.370 0.000 2.097 331 K HA -0.126 4.196 4.320 0.003 0.000 0.205 331 K C 2.306 178.861 176.600 -0.074 0.000 1.050 331 K CA 1.599 57.790 56.287 -0.159 0.000 0.938 331 K CB -0.493 31.942 32.500 -0.107 0.000 0.718 331 K HN 0.580 nan 8.250 nan 0.000 0.442 332 R N -1.287 119.127 120.500 -0.143 0.000 2.115 332 R HA -0.081 4.261 4.340 0.003 0.000 0.230 332 R C 2.038 178.458 176.300 0.200 0.000 1.111 332 R CA 1.764 57.865 56.100 0.002 0.000 0.976 332 R CB -0.232 30.034 30.300 -0.057 0.000 0.870 332 R HN 0.465 nan 8.270 nan 0.000 0.445 333 W N -0.479 120.831 121.300 0.017 0.000 2.350 333 W HA 0.010 4.672 4.660 0.003 0.000 0.289 333 W C 1.879 178.405 176.519 0.011 0.000 1.215 333 W CA 1.118 58.460 57.345 -0.004 0.000 1.236 333 W CB -1.127 28.318 29.460 -0.025 0.000 1.130 333 W HN 0.193 nan 8.180 nan 0.000 0.541 334 G N -1.584 107.355 108.800 0.232 0.000 3.124 334 G HA2 -0.055 3.907 3.960 0.003 0.000 0.212 334 G HA3 -0.055 3.907 3.960 0.003 0.000 0.212 334 G C 1.057 176.036 174.900 0.133 0.000 1.181 334 G CA -0.265 44.916 45.100 0.135 0.000 0.803 334 G HN 0.177 nan 8.290 nan 0.000 0.529 335 F N 1.550 121.524 119.950 0.038 0.000 2.262 335 F HA 0.273 4.802 4.527 0.003 0.000 0.292 335 F C 1.233 177.047 175.800 0.023 0.000 1.081 335 F CA 0.983 58.995 58.000 0.020 0.000 1.355 335 F CB 0.549 39.559 39.000 0.016 0.000 1.069 335 F HN 0.188 nan 8.300 nan 0.000 0.506 336 S N -1.864 113.960 115.700 0.206 0.000 2.588 336 S HA 0.186 4.658 4.470 0.003 0.000 0.269 336 S C 0.054 174.723 174.600 0.116 0.000 1.157 336 S CA -0.593 57.671 58.200 0.108 0.000 0.824 336 S CB 0.315 63.600 63.200 0.142 0.000 1.126 336 S HN 0.151 nan 8.310 nan 0.000 0.464 337 F N 1.866 121.758 119.950 -0.097 0.000 2.186 337 F HA 0.067 4.595 4.527 0.003 0.000 0.299 337 F C 1.523 177.206 175.800 -0.196 0.000 1.090 337 F CA 1.842 59.720 58.000 -0.203 0.000 1.307 337 F CB -0.713 38.158 39.000 -0.214 0.000 1.019 337 F HN 0.697 nan 8.300 nan 0.000 0.489 338 D N 0.357 120.634 120.400 -0.204 0.000 2.182 338 D HA -0.163 4.479 4.640 0.003 0.000 0.201 338 D C 2.137 178.324 176.300 -0.188 0.000 0.986 338 D CA 1.243 55.089 54.000 -0.257 0.000 0.847 338 D CB -0.280 40.478 40.800 -0.071 0.000 0.942 338 D HN 0.341 nan 8.370 nan 0.000 0.467 339 E N 0.247 120.411 120.200 -0.059 0.000 2.106 339 E HA -0.087 4.265 4.350 0.003 0.000 0.192 339 E C 2.459 179.023 176.600 -0.061 0.000 0.984 339 E CA 0.173 56.582 56.400 0.014 0.000 0.806 339 E CB -0.363 29.427 29.700 0.151 0.000 0.750 339 E HN 0.261 nan 8.360 nan 0.000 0.458 340 I N 1.089 121.537 120.570 -0.204 0.000 2.252 340 I HA -0.172 4.000 4.170 0.003 0.000 0.245 340 I C 2.561 178.410 176.117 -0.447 0.000 1.102 340 I CA 0.658 61.707 61.300 -0.418 0.000 1.385 340 I CB -0.858 36.844 38.000 -0.496 0.000 1.064 340 I HN 0.181 nan 8.210 nan 0.000 0.414 341 L N -0.483 120.412 121.223 -0.547 0.000 2.141 341 L HA -0.187 4.155 4.340 0.003 0.000 0.209 341 L C 2.621 179.362 176.870 -0.216 0.000 1.094 341 L CA 1.544 56.084 54.840 -0.500 0.000 0.763 341 L CB -0.627 40.958 42.059 -0.789 0.000 0.908 341 L HN 0.299 nan 8.230 nan 0.000 0.437 342 K N -0.791 119.513 120.400 -0.161 0.000 2.167 342 K HA -0.076 4.246 4.320 0.003 0.000 0.203 342 K C 0.538 177.116 176.600 -0.036 0.000 1.052 342 K CA 0.428 56.682 56.287 -0.055 0.000 0.956 342 K CB 0.003 32.486 32.500 -0.029 0.000 0.735 342 K HN 0.108 nan 8.250 nan 0.000 0.451 343 D N 1.292 121.652 120.400 -0.067 0.000 2.317 343 D HA -0.015 4.627 4.640 0.003 0.000 0.234 343 D C 0.923 177.163 176.300 -0.099 0.000 1.112 343 D CA -0.155 53.832 54.000 -0.022 0.000 0.840 343 D CB 1.362 42.228 40.800 0.110 0.000 1.078 343 D HN 0.160 nan 8.370 nan 0.000 0.486 344 Q N 2.526 122.305 119.800 -0.035 0.000 2.224 344 Q HA -0.090 4.252 4.340 0.003 0.000 0.203 344 Q C 0.940 176.901 176.000 -0.065 0.000 0.970 344 Q CA 1.081 56.859 55.803 -0.040 0.000 0.865 344 Q CB 0.060 28.799 28.738 0.001 0.000 0.922 344 Q HN 0.306 nan 8.270 nan 0.000 0.445 345 V N 1.275 121.167 119.914 -0.037 0.000 2.488 345 V HA -0.076 4.046 4.120 0.003 0.000 0.246 345 V C 2.391 178.299 176.094 -0.310 0.000 1.046 345 V CA 1.702 63.989 62.300 -0.021 0.000 1.053 345 V CB -0.731 31.195 31.823 0.172 0.000 0.679 345 V HN 0.625 nan 8.190 nan 0.000 0.458 346 G N -0.449 107.889 108.800 -0.771 0.000 2.402 346 G HA2 -0.246 3.716 3.960 0.003 0.000 0.216 346 G HA3 -0.246 3.716 3.960 0.003 0.000 0.216 346 G C 1.725 176.127 174.900 -0.829 0.000 1.162 346 G CA 0.714 44.675 45.100 -1.899 0.000 0.777 346 G HN 0.387 nan 8.290 nan 0.000 0.539 347 R N 0.202 120.425 120.500 -0.461 0.000 2.081 347 R HA -0.096 4.246 4.340 0.003 0.000 0.235 347 R C 2.221 178.489 176.300 -0.053 0.000 1.131 347 R CA 1.764 57.760 56.100 -0.174 0.000 0.960 347 R CB -0.334 29.895 30.300 -0.118 0.000 0.856 347 R HN 0.405 nan 8.270 nan 0.000 0.436 348 D N -0.460 119.886 120.400 -0.089 0.000 2.178 348 D HA -0.175 4.467 4.640 0.003 0.000 0.201 348 D C 1.814 178.103 176.300 -0.018 0.000 0.980 348 D CA 1.062 55.043 54.000 -0.031 0.000 0.842 348 D CB 0.184 40.972 40.800 -0.020 0.000 0.948 348 D HN 0.136 nan 8.370 nan 0.000 0.472 349 Q N -0.648 119.112 119.800 -0.067 0.000 2.046 349 Q HA -0.114 4.228 4.340 0.003 0.000 0.200 349 Q C 2.008 178.067 176.000 0.098 0.000 0.975 349 Q CA 0.691 56.495 55.803 0.002 0.000 0.836 349 Q CB -0.662 28.051 28.738 -0.041 0.000 0.896 349 Q HN 0.404 nan 8.270 nan 0.000 0.428 350 F N 1.375 121.268 119.950 -0.095 0.000 2.126 350 F HA -0.227 4.302 4.527 0.003 0.000 0.299 350 F C 2.045 177.903 175.800 0.096 0.000 1.096 350 F CA 0.935 58.944 58.000 0.015 0.000 1.255 350 F CB -0.440 38.537 39.000 -0.038 0.000 0.997 350 F HN 0.102 nan 8.300 nan 0.000 0.479 351 L N 0.733 121.956 121.223 -0.000 0.000 2.046 351 L HA -0.145 4.197 4.340 0.003 0.000 0.208 351 L C 2.456 179.267 176.870 -0.098 0.000 1.077 351 L CA 1.740 56.524 54.840 -0.094 0.000 0.747 351 L CB -0.737 41.311 42.059 -0.018 0.000 0.896 351 L HN 0.032 nan 8.230 nan 0.000 0.432 352 R N -1.631 118.853 120.500 -0.027 0.000 2.096 352 R HA -0.185 4.157 4.340 0.003 0.000 0.235 352 R C 2.212 178.498 176.300 -0.023 0.000 1.127 352 R CA 1.678 57.763 56.100 -0.026 0.000 0.968 352 R CB -0.636 29.675 30.300 0.018 0.000 0.861 352 R HN 0.389 nan 8.270 nan 0.000 0.440 353 F N 1.540 121.416 119.950 -0.125 0.000 2.102 353 F HA -0.126 4.403 4.527 0.003 0.000 0.298 353 F C 1.809 177.481 175.800 -0.214 0.000 1.105 353 F CA 1.384 59.306 58.000 -0.130 0.000 1.239 353 F CB -0.221 38.735 39.000 -0.073 0.000 0.991 353 F HN -0.119 nan 8.300 nan 0.000 0.474 354 L N -0.016 120.966 121.223 -0.401 0.000 2.083 354 L HA -0.207 4.135 4.340 0.003 0.000 0.209 354 L C 2.341 178.965 176.870 -0.410 0.000 1.083 354 L CA 1.650 56.196 54.840 -0.490 0.000 0.752 354 L CB -0.890 40.902 42.059 -0.445 0.000 0.899 354 L HN 0.217 nan 8.230 nan 0.000 0.433 355 E N 0.130 120.123 120.200 -0.344 0.000 2.077 355 E HA -0.206 4.146 4.350 0.003 0.000 0.193 355 E C 2.287 178.543 176.600 -0.574 0.000 0.989 355 E CA 1.647 57.807 56.400 -0.400 0.000 0.800 355 E CB -0.060 29.470 29.700 -0.283 0.000 0.746 355 E HN 0.530 nan 8.360 nan 0.000 0.452 356 S N 0.728 116.168 115.700 -0.433 0.000 2.453 356 S HA -0.082 4.390 4.470 0.003 0.000 0.231 356 S C 1.577 175.990 174.600 -0.312 0.000 1.005 356 S CA 0.639 58.623 58.200 -0.360 0.000 0.949 356 S CB 0.029 63.098 63.200 -0.218 0.000 0.774 356 S HN 0.151 nan 8.310 nan 0.000 0.510 357 E N 0.441 120.385 120.200 -0.427 0.000 2.478 357 E HA 0.165 4.517 4.350 0.003 0.000 0.194 357 E C -0.450 176.156 176.600 0.009 0.000 1.045 357 E CA -0.228 56.011 56.400 -0.269 0.000 0.868 357 E CB -0.345 29.064 29.700 -0.485 0.000 0.885 357 E HN 0.642 nan 8.360 nan 0.000 0.505 358 F N 1.198 121.040 119.950 -0.180 0.000 2.943 358 F HA -0.246 4.283 4.527 0.003 0.000 0.258 358 F C 0.790 176.525 175.800 -0.110 0.000 0.995 358 F CA 0.885 58.812 58.000 -0.120 0.000 0.896 358 F CB -2.133 36.813 39.000 -0.090 0.000 0.821 358 F HN -0.008 nan 8.300 nan 0.000 0.828 359 S N -2.891 112.773 115.700 -0.060 0.000 3.031 359 S HA 0.180 4.652 4.470 0.003 0.000 0.253 359 S C 1.249 175.808 174.600 -0.067 0.000 0.996 359 S CA 0.124 58.296 58.200 -0.048 0.000 1.098 359 S CB 0.235 63.392 63.200 -0.072 0.000 1.042 359 S HN 0.386 nan 8.310 nan 0.000 0.593 360 S N 2.311 117.959 115.700 -0.088 0.000 2.474 360 S HA -0.157 4.315 4.470 0.003 0.000 0.235 360 S C 1.856 176.487 174.600 0.052 0.000 0.997 360 S CA 0.830 58.990 58.200 -0.065 0.000 0.949 360 S CB -0.566 62.579 63.200 -0.092 0.000 0.766 360 S HN 0.732 nan 8.310 nan 0.000 0.517 361 E N 2.633 122.893 120.200 0.099 0.000 2.153 361 E HA -0.219 4.133 4.350 0.003 0.000 0.194 361 E C 1.189 177.908 176.600 0.197 0.000 0.988 361 E CA 1.194 57.731 56.400 0.228 0.000 0.811 361 E CB -0.798 29.034 29.700 0.221 0.000 0.746 361 E HN 0.501 nan 8.360 nan 0.000 0.466 362 N N 1.009 119.783 118.700 0.123 0.000 2.084 362 N HA -0.123 4.618 4.740 0.003 0.000 0.190 362 N C 1.941 177.580 175.510 0.215 0.000 1.030 362 N CA 1.081 54.220 53.050 0.148 0.000 0.849 362 N CB -0.476 38.076 38.487 0.108 0.000 1.012 362 N HN 0.191 nan 8.380 nan 0.000 0.423 363 L N 1.707 123.030 121.223 0.167 0.000 2.109 363 L HA 0.011 4.353 4.340 0.003 0.000 0.207 363 L C 2.110 179.115 176.870 0.226 0.000 1.086 363 L CA 1.391 56.355 54.840 0.207 0.000 0.760 363 L CB -0.347 41.793 42.059 0.135 0.000 0.910 363 L HN 0.015 nan 8.230 nan 0.000 0.437 364 R N -1.668 118.945 120.500 0.189 0.000 2.096 364 R HA -0.183 4.159 4.340 0.003 0.000 0.235 364 R C 2.211 178.532 176.300 0.036 0.000 1.127 364 R CA 1.660 57.887 56.100 0.212 0.000 0.968 364 R CB -0.602 29.911 30.300 0.355 0.000 0.861 364 R HN 0.363 nan 8.270 nan 0.000 0.440 365 F N 0.158 119.849 119.950 -0.432 0.000 2.084 365 F HA -0.206 4.323 4.527 0.003 0.000 0.296 365 F C 2.126 177.750 175.800 -0.294 0.000 1.111 365 F CA 1.191 58.630 58.000 -0.935 0.000 1.224 365 F CB -0.582 37.877 39.000 -0.902 0.000 0.991 365 F HN 0.019 nan 8.300 nan 0.000 0.471 366 W N 1.162 122.306 121.300 -0.260 0.000 2.318 366 W HA -0.255 4.406 4.660 0.002 0.000 0.313 366 W C 2.102 178.480 176.519 -0.235 0.000 1.221 366 W CA 2.561 59.764 57.345 -0.236 0.000 1.266 366 W CB -0.498 28.957 29.460 -0.008 0.000 1.150 366 W HN 0.078 nan 8.180 nan 0.000 0.496 367 L N 0.124 121.438 121.223 0.152 0.000 2.046 367 L HA -0.205 4.137 4.340 0.003 0.000 0.208 367 L C 2.713 179.494 176.870 -0.149 0.000 1.077 367 L CA 1.373 56.238 54.840 0.041 0.000 0.747 367 L CB -1.340 40.818 42.059 0.164 0.000 0.896 367 L HN 0.109 nan 8.230 nan 0.000 0.432 368 A N -0.396 122.325 122.820 -0.164 0.000 1.902 368 A HA -0.143 4.178 4.320 0.003 0.000 0.217 368 A C 2.305 179.727 177.584 -0.270 0.000 1.181 368 A CA 1.767 53.722 52.037 -0.137 0.000 0.623 368 A CB -0.764 18.232 19.000 -0.006 0.000 0.818 368 A HN 0.203 nan 8.150 nan 0.000 0.443 369 V N -0.079 119.530 119.914 -0.508 0.000 2.427 369 V HA -0.230 3.892 4.120 0.003 0.000 0.248 369 V C 2.695 178.522 176.094 -0.446 0.000 1.051 369 V CA 1.864 63.853 62.300 -0.518 0.000 1.048 369 V CB -0.741 30.636 31.823 -0.742 0.000 0.666 369 V HN 0.514 nan 8.190 nan 0.000 0.456 370 Q N -0.055 119.406 119.800 -0.565 0.000 2.096 370 Q HA -0.266 4.076 4.340 0.003 0.000 0.204 370 Q C 2.065 177.900 176.000 -0.274 0.000 0.982 370 Q CA 2.239 57.749 55.803 -0.488 0.000 0.850 370 Q CB -0.548 27.819 28.738 -0.618 0.000 0.901 370 Q HN 0.775 nan 8.270 nan 0.000 0.422 371 D N -0.014 120.259 120.400 -0.212 0.000 2.144 371 D HA -0.154 4.488 4.640 0.003 0.000 0.199 371 D C 1.920 178.156 176.300 -0.108 0.000 0.984 371 D CA 0.506 54.432 54.000 -0.123 0.000 0.834 371 D CB -0.057 40.697 40.800 -0.076 0.000 0.955 371 D HN 0.115 nan 8.370 nan 0.000 0.465 372 L N 1.015 122.162 121.223 -0.127 0.000 2.043 372 L HA -0.165 4.177 4.340 0.003 0.000 0.212 372 L C 1.827 178.639 176.870 -0.096 0.000 1.075 372 L CA 1.849 56.631 54.840 -0.097 0.000 0.752 372 L CB -0.440 41.555 42.059 -0.108 0.000 0.891 372 L HN -0.062 nan 8.230 nan 0.000 0.432 373 K N -0.449 119.875 120.400 -0.127 0.000 2.280 373 K HA -0.140 4.182 4.320 0.003 0.000 0.202 373 K C 1.570 178.121 176.600 -0.083 0.000 1.047 373 K CA 1.382 57.603 56.287 -0.109 0.000 0.942 373 K CB -0.105 32.313 32.500 -0.137 0.000 0.739 373 K HN 0.415 nan 8.250 nan 0.000 0.457 374 K N 0.447 120.799 120.400 -0.079 0.000 2.404 374 K HA 0.071 4.393 4.320 0.003 0.000 0.194 374 K C 0.130 176.704 176.600 -0.043 0.000 1.023 374 K CA 0.064 56.316 56.287 -0.058 0.000 1.094 374 K CB 0.417 32.883 32.500 -0.057 0.000 0.841 374 K HN 0.039 nan 8.250 nan 0.000 0.523 375 Q N 1.528 121.302 119.800 -0.043 0.000 2.293 375 Q HA 0.217 4.559 4.340 0.003 0.000 0.251 375 Q C -2.340 173.645 176.000 -0.026 0.000 0.930 375 Q CA -2.125 53.660 55.803 -0.031 0.000 0.893 375 Q CB 0.363 29.084 28.738 -0.028 0.000 1.215 375 Q HN 0.001 nan 8.270 nan 0.000 0.425 376 P HA -0.015 nan 4.420 nan 0.000 0.266 376 P C 1.015 178.305 177.300 -0.016 0.000 1.195 376 P CA -0.083 63.008 63.100 -0.016 0.000 0.768 376 P CB 0.639 32.332 31.700 -0.011 0.000 0.838 377 L N 2.175 123.388 121.223 -0.016 0.000 2.051 377 L HA -0.282 4.059 4.340 0.003 0.000 0.214 377 L C 2.243 179.105 176.870 -0.013 0.000 1.076 377 L CA 1.919 56.749 54.840 -0.017 0.000 0.758 377 L CB -0.433 41.617 42.059 -0.015 0.000 0.890 377 L HN 0.562 nan 8.230 nan 0.000 0.433 378 Q N -1.375 118.420 119.800 -0.009 0.000 2.364 378 Q HA -0.201 4.140 4.340 0.003 0.000 0.207 378 Q C 0.619 176.616 176.000 -0.005 0.000 0.970 378 Q CA 1.446 57.245 55.803 -0.006 0.000 0.888 378 Q CB -0.277 28.459 28.738 -0.004 0.000 0.951 378 Q HN 0.535 nan 8.270 nan 0.000 0.469 379 D N 0.406 120.802 120.400 -0.006 0.000 2.379 379 D HA 0.090 4.732 4.640 0.003 0.000 0.208 379 D C 1.822 178.120 176.300 -0.003 0.000 1.065 379 D CA 0.054 54.052 54.000 -0.003 0.000 0.848 379 D CB 0.562 41.360 40.800 -0.004 0.000 0.949 379 D HN 0.048 nan 8.370 nan 0.000 0.509 380 V N 1.463 121.372 119.914 -0.009 0.000 2.307 380 V HA -0.218 3.904 4.120 0.003 0.000 0.245 380 V C 2.598 178.689 176.094 -0.004 0.000 1.045 380 V CA 1.929 64.222 62.300 -0.012 0.000 1.024 380 V CB -0.665 31.145 31.823 -0.021 0.000 0.651 380 V HN 0.194 nan 8.190 nan 0.000 0.449 381 A N -0.249 122.568 122.820 -0.006 0.000 1.908 381 A HA -0.304 4.018 4.320 0.003 0.000 0.218 381 A C 2.347 179.937 177.584 0.009 0.000 1.181 381 A CA 2.401 54.435 52.037 -0.004 0.000 0.627 381 A CB -0.529 18.466 19.000 -0.008 0.000 0.818 381 A HN 0.530 nan 8.150 nan 0.000 0.445 382 K N -1.024 119.384 120.400 0.013 0.000 2.057 382 K HA -0.185 4.136 4.320 0.003 0.000 0.206 382 K C 2.312 178.935 176.600 0.039 0.000 1.050 382 K CA 1.542 57.843 56.287 0.024 0.000 0.935 382 K CB -0.120 32.391 32.500 0.019 0.000 0.715 382 K HN 0.273 nan 8.250 nan 0.000 0.439 383 R N 0.535 121.055 120.500 0.033 0.000 2.092 383 R HA -0.043 4.299 4.340 0.003 0.000 0.231 383 R C 1.960 178.304 176.300 0.073 0.000 1.119 383 R CA 1.222 57.349 56.100 0.045 0.000 0.970 383 R CB -0.605 29.709 30.300 0.023 0.000 0.864 383 R HN 0.057 nan 8.270 nan 0.000 0.440 384 V N 0.820 120.769 119.914 0.059 0.000 2.287 384 V HA -0.241 3.881 4.120 0.003 0.000 0.248 384 V C 2.240 178.422 176.094 0.146 0.000 1.053 384 V CA 2.262 64.613 62.300 0.086 0.000 1.027 384 V CB -0.581 31.263 31.823 0.035 0.000 0.646 384 V HN 0.405 nan 8.190 nan 0.000 0.447 385 E N 0.526 120.790 120.200 0.108 0.000 2.110 385 E HA -0.233 4.119 4.350 0.003 0.000 0.193 385 E C 2.077 178.797 176.600 0.199 0.000 0.988 385 E CA 1.776 58.263 56.400 0.144 0.000 0.804 385 E CB -0.258 29.490 29.700 0.079 0.000 0.745 385 E HN 0.687 nan 8.360 nan 0.000 0.458 386 E N -0.198 120.089 120.200 0.145 0.000 2.077 386 E HA -0.147 4.205 4.350 0.003 0.000 0.193 386 E C 2.220 178.928 176.600 0.180 0.000 0.989 386 E CA 1.281 57.758 56.400 0.129 0.000 0.800 386 E CB -0.163 29.590 29.700 0.090 0.000 0.746 386 E HN 0.372 nan 8.360 nan 0.000 0.452 387 I N 0.604 121.328 120.570 0.258 0.000 2.202 387 I HA -0.251 3.921 4.170 0.003 0.000 0.242 387 I C 2.415 178.820 176.117 0.480 0.000 1.091 387 I CA 0.912 62.466 61.300 0.423 0.000 1.368 387 I CB -0.366 37.851 38.000 0.362 0.000 1.058 387 I HN 0.379 nan 8.210 nan 0.000 0.410 388 W N 2.006 123.435 121.300 0.214 0.000 2.317 388 W HA -0.268 4.393 4.660 0.003 0.000 0.318 388 W C 2.449 179.038 176.519 0.117 0.000 1.227 388 W CA 1.586 59.028 57.345 0.160 0.000 1.269 388 W CB -0.271 29.239 29.460 0.084 0.000 1.155 388 W HN 0.214 nan 8.180 nan 0.000 0.484 389 Q N 0.336 120.245 119.800 0.182 0.000 2.124 389 Q HA -0.244 4.098 4.340 0.003 0.000 0.202 389 Q C 1.860 177.792 176.000 -0.114 0.000 0.977 389 Q CA 2.159 57.976 55.803 0.022 0.000 0.850 389 Q CB -0.760 28.031 28.738 0.088 0.000 0.901 389 Q HN 0.408 nan 8.270 nan 0.000 0.429 390 E N -0.429 119.689 120.200 -0.137 0.000 2.107 390 E HA -0.096 4.256 4.350 0.003 0.000 0.191 390 E C 0.882 177.136 176.600 -0.577 0.000 0.982 390 E CA 1.065 57.210 56.400 -0.425 0.000 0.809 390 E CB 0.035 29.339 29.700 -0.660 0.000 0.756 390 E HN 0.295 nan 8.360 nan 0.000 0.459 391 F N -1.822 118.086 119.950 -0.070 0.000 2.789 391 F HA 0.362 4.891 4.527 0.004 0.000 0.320 391 F C 1.358 176.979 175.800 -0.299 0.000 1.079 391 F CA -0.050 57.871 58.000 -0.131 0.000 1.205 391 F CB 0.710 39.690 39.000 -0.033 0.000 1.046 391 F HN -0.064 nan 8.300 nan 0.000 0.586 392 L N -1.458 119.565 121.223 -0.333 0.000 3.154 392 L HA 0.477 4.819 4.340 0.003 0.000 0.280 392 L C 1.015 177.323 176.870 -0.937 0.000 1.134 392 L CA -0.049 54.395 54.840 -0.659 0.000 1.037 392 L CB 0.138 41.645 42.059 -0.920 0.000 1.571 392 L HN -0.072 nan 8.230 nan 0.000 0.576 393 A N 1.028 123.269 122.820 -0.965 0.000 2.386 393 A HA 0.445 4.767 4.320 0.003 0.000 0.246 393 A C -2.271 175.189 177.584 -0.205 0.000 1.089 393 A CA -0.801 50.903 52.037 -0.556 0.000 0.790 393 A CB -0.642 18.207 19.000 -0.251 0.000 1.042 393 A HN -0.085 nan 8.150 nan 0.000 0.497 394 P HA 0.274 nan 4.420 nan 0.000 0.264 394 P C 0.800 178.078 177.300 -0.038 0.000 1.193 394 P CA 1.775 64.862 63.100 -0.021 0.000 0.763 394 P CB 0.492 32.214 31.700 0.037 0.000 0.810 395 G N 2.145 110.914 108.800 -0.052 0.000 2.143 395 G HA2 -0.179 3.782 3.960 0.003 0.000 0.248 395 G HA3 -0.179 3.782 3.960 0.003 0.000 0.248 395 G C 0.432 175.289 174.900 -0.072 0.000 0.991 395 G CA -0.085 44.985 45.100 -0.050 0.000 0.689 395 G HN 0.850 nan 8.290 nan 0.000 0.522 396 A N 0.753 123.508 122.820 -0.108 0.000 2.524 396 A HA 0.577 4.899 4.320 0.003 0.000 0.250 396 A C 0.286 177.795 177.584 -0.124 0.000 1.078 396 A CA -0.031 51.921 52.037 -0.142 0.000 0.761 396 A CB 0.444 19.328 19.000 -0.195 0.000 1.012 396 A HN 0.235 nan 8.150 nan 0.000 0.500 397 P HA -0.031 nan 4.420 nan 0.000 0.223 397 P C 0.344 177.577 177.300 -0.112 0.000 1.151 397 P CA 1.010 64.042 63.100 -0.113 0.000 0.787 397 P CB 0.323 31.950 31.700 -0.121 0.000 0.788 398 S N -0.447 115.155 115.700 -0.163 0.000 2.422 398 S HA 0.483 4.955 4.470 0.003 0.000 0.226 398 S C 0.326 174.943 174.600 0.029 0.000 1.242 398 S CA -0.575 57.579 58.200 -0.077 0.000 1.231 398 S CB 0.196 63.299 63.200 -0.161 0.000 1.067 398 S HN 0.229 nan 8.310 nan 0.000 0.462 399 A N 2.417 125.224 122.820 -0.022 0.000 2.561 399 A HA 0.333 4.655 4.320 0.003 0.000 0.251 399 A C 0.509 178.090 177.584 -0.005 0.000 1.062 399 A CA -0.022 51.995 52.037 -0.034 0.000 0.761 399 A CB -0.606 18.355 19.000 -0.065 0.000 0.986 399 A HN 0.796 nan 8.150 nan 0.000 0.510 400 I N 0.584 121.128 120.570 -0.043 0.000 2.664 400 I HA 0.472 4.644 4.170 0.003 0.000 0.308 400 I C 0.164 176.217 176.117 -0.105 0.000 0.984 400 I CA -0.987 60.256 61.300 -0.095 0.000 1.213 400 I CB 1.501 39.345 38.000 -0.261 0.000 1.379 400 I HN 0.578 nan 8.210 nan 0.000 0.501 401 N N 4.720 123.373 118.700 -0.079 0.000 2.424 401 N HA 0.490 5.232 4.740 0.003 0.000 0.271 401 N C -1.505 173.982 175.510 -0.039 0.000 0.985 401 N CA -0.438 52.574 53.050 -0.063 0.000 0.921 401 N CB 1.438 39.898 38.487 -0.045 0.000 1.149 401 N HN 0.632 nan 8.380 nan 0.000 0.492 402 L N 1.803 123.017 121.223 -0.016 0.000 2.330 402 L HA 0.356 4.698 4.340 0.003 0.000 0.271 402 L C 0.360 177.262 176.870 0.053 0.000 1.013 402 L CA -1.214 53.652 54.840 0.043 0.000 0.816 402 L CB 1.648 43.775 42.059 0.114 0.000 1.287 402 L HN 0.561 nan 8.230 nan 0.000 0.435 403 D N 0.067 120.515 120.400 0.080 0.000 2.419 403 D HA -0.075 4.566 4.640 0.003 0.000 0.236 403 D C 1.022 177.401 176.300 0.131 0.000 1.165 403 D CA 0.135 54.190 54.000 0.091 0.000 0.882 403 D CB 1.087 41.951 40.800 0.107 0.000 1.201 403 D HN 0.639 nan 8.370 nan 0.000 0.443 404 S N 1.387 117.155 115.700 0.113 0.000 2.383 404 S HA -0.339 4.133 4.470 0.003 0.000 0.229 404 S C 1.842 176.559 174.600 0.196 0.000 1.030 404 S CA 1.584 59.866 58.200 0.136 0.000 1.002 404 S CB -0.796 62.459 63.200 0.091 0.000 0.829 404 S HN 0.757 nan 8.310 nan 0.000 0.467 405 H N 2.667 121.796 119.070 0.099 0.000 2.293 405 H HA -0.060 4.498 4.556 0.005 0.000 0.300 405 H C 2.322 177.711 175.328 0.101 0.000 1.082 405 H CA 2.419 58.519 56.048 0.087 0.000 1.308 405 H CB -0.535 29.264 29.762 0.060 0.000 1.375 405 H HN 0.592 nan 8.280 nan 0.000 0.495 406 S N -0.912 114.862 115.700 0.122 0.000 2.428 406 S HA -0.196 4.276 4.470 0.003 0.000 0.230 406 S C 2.167 176.812 174.600 0.075 0.000 1.014 406 S CA 0.872 59.111 58.200 0.066 0.000 0.957 406 S CB -0.895 62.399 63.200 0.156 0.000 0.784 406 S HN 0.600 nan 8.310 nan 0.000 0.499 407 Y N 2.713 123.034 120.300 0.035 0.000 2.145 407 Y HA -0.091 4.460 4.550 0.003 0.000 0.286 407 Y C 2.434 178.378 175.900 0.074 0.000 1.145 407 Y CA 2.039 60.183 58.100 0.074 0.000 1.148 407 Y CB -0.278 38.218 38.460 0.060 0.000 0.981 407 Y HN 0.150 nan 8.280 nan 0.000 0.507 408 E N 0.400 120.646 120.200 0.075 0.000 2.072 408 E HA -0.179 4.173 4.350 0.003 0.000 0.191 408 E C 2.401 178.906 176.600 -0.158 0.000 0.985 408 E CA 1.466 57.846 56.400 -0.033 0.000 0.801 408 E CB -0.364 29.351 29.700 0.025 0.000 0.750 408 E HN 0.605 nan 8.360 nan 0.000 0.452 409 I N 1.085 121.535 120.570 -0.200 0.000 2.179 409 I HA -0.242 3.930 4.170 0.003 0.000 0.242 409 I C 2.260 178.288 176.117 -0.149 0.000 1.088 409 I CA 1.317 62.500 61.300 -0.195 0.000 1.357 409 I CB -0.506 37.353 38.000 -0.235 0.000 1.051 409 I HN 0.083 nan 8.210 nan 0.000 0.409 410 T N -0.373 114.112 114.554 -0.115 0.000 2.708 410 T HA -0.199 4.153 4.350 0.003 0.000 0.266 410 T C 2.101 176.676 174.700 -0.208 0.000 1.037 410 T CA 1.870 63.932 62.100 -0.062 0.000 1.146 410 T CB -0.280 68.640 68.868 0.088 0.000 0.865 410 T HN 0.283 nan 8.240 nan 0.000 0.435 411 S N 0.482 115.977 115.700 -0.343 0.000 2.368 411 S HA -0.170 4.302 4.470 0.003 0.000 0.225 411 S C 2.223 176.567 174.600 -0.426 0.000 1.030 411 S CA 1.596 59.455 58.200 -0.569 0.000 0.999 411 S CB -0.354 62.567 63.200 -0.464 0.000 0.844 411 S HN 0.566 nan 8.310 nan 0.000 0.459 412 Q N 0.444 120.078 119.800 -0.277 0.000 2.050 412 Q HA -0.151 4.191 4.340 0.003 0.000 0.202 412 Q C 1.804 177.680 176.000 -0.207 0.000 0.980 412 Q CA 1.708 57.379 55.803 -0.221 0.000 0.840 412 Q CB -0.220 28.410 28.738 -0.179 0.000 0.898 412 Q HN 0.491 nan 8.270 nan 0.000 0.424 413 N N -0.163 118.426 118.700 -0.185 0.000 2.069 413 N HA -0.150 4.592 4.740 0.003 0.000 0.191 413 N C 1.794 177.206 175.510 -0.163 0.000 1.031 413 N CA 1.471 54.438 53.050 -0.138 0.000 0.852 413 N CB -0.454 37.973 38.487 -0.099 0.000 1.018 413 N HN 0.100 nan 8.380 nan 0.000 0.423 414 V N 0.972 120.727 119.914 -0.265 0.000 2.358 414 V HA -0.193 3.929 4.120 0.003 0.000 0.246 414 V C 2.187 178.102 176.094 -0.300 0.000 1.047 414 V CA 1.517 63.620 62.300 -0.329 0.000 1.035 414 V CB -0.364 31.070 31.823 -0.647 0.000 0.658 414 V HN 0.194 nan 8.190 nan 0.000 0.452 415 K N 0.154 120.361 120.400 -0.321 0.000 2.025 415 K HA -0.146 4.176 4.320 0.003 0.000 0.207 415 K C 1.890 178.427 176.600 -0.105 0.000 1.049 415 K CA 1.626 57.783 56.287 -0.217 0.000 0.933 415 K CB -0.523 31.852 32.500 -0.207 0.000 0.714 415 K HN 0.406 nan 8.250 nan 0.000 0.438 416 D N -0.419 119.933 120.400 -0.081 0.000 2.116 416 D HA -0.116 4.526 4.640 0.003 0.000 0.193 416 D C 1.003 177.339 176.300 0.059 0.000 0.998 416 D CA 1.796 55.826 54.000 0.050 0.000 0.836 416 D CB -0.424 40.400 40.800 0.040 0.000 0.951 416 D HN 0.406 nan 8.370 nan 0.000 0.449 417 G N -1.096 107.694 108.800 -0.016 0.000 2.249 417 G HA2 -0.110 3.852 3.960 0.003 0.000 0.273 417 G HA3 -0.110 3.852 3.960 0.003 0.000 0.273 417 G C 1.065 175.956 174.900 -0.014 0.000 1.036 417 G CA 0.775 45.859 45.100 -0.027 0.000 0.824 417 G HN 0.966 nan 8.290 nan 0.000 0.504 418 G N -1.313 107.486 108.800 -0.003 0.000 2.176 418 G HA2 -0.316 3.646 3.960 0.003 0.000 0.253 418 G HA3 -0.316 3.646 3.960 0.003 0.000 0.253 418 G C 1.096 175.975 174.900 -0.035 0.000 0.979 418 G CA 1.074 46.158 45.100 -0.026 0.000 0.641 418 G HN 0.949 nan 8.290 nan 0.000 0.530 419 R N -0.884 119.608 120.500 -0.013 0.000 2.285 419 R HA 0.100 4.442 4.340 0.003 0.000 0.213 419 R C 0.930 176.954 176.300 -0.461 0.000 1.068 419 R CA 1.164 57.149 56.100 -0.193 0.000 1.004 419 R CB -0.122 30.043 30.300 -0.226 0.000 0.873 419 R HN 0.567 nan 8.270 nan 0.000 0.467 420 Y N -1.157 119.124 120.300 -0.031 0.000 2.696 420 Y HA 0.168 4.720 4.550 0.003 0.000 0.260 420 Y C 1.538 177.392 175.900 -0.076 0.000 1.165 420 Y CA -0.271 57.814 58.100 -0.025 0.000 1.189 420 Y CB 0.649 39.089 38.460 -0.033 0.000 1.180 420 Y HN -0.090 nan 8.280 nan 0.000 0.538 421 T N -0.054 114.429 114.554 -0.117 0.000 2.778 421 T HA -0.204 4.148 4.350 0.003 0.000 0.269 421 T C 0.719 175.141 174.700 -0.464 0.000 1.050 421 T CA 1.721 63.604 62.100 -0.362 0.000 1.137 421 T CB -0.326 68.164 68.868 -0.630 0.000 0.860 421 T HN 0.254 nan 8.240 nan 0.000 0.468 422 F N 0.675 120.620 119.950 -0.008 0.000 2.750 422 F HA 0.376 4.904 4.527 0.003 0.000 0.297 422 F C 1.643 177.456 175.800 0.023 0.000 1.138 422 F CA -1.013 56.986 58.000 -0.001 0.000 1.346 422 F CB -0.223 38.764 39.000 -0.021 0.000 0.965 422 F HN 0.142 nan 8.300 nan 0.000 0.514 423 E N 0.965 121.256 120.200 0.152 0.000 2.038 423 E HA -0.208 4.144 4.350 0.003 0.000 0.195 423 E C 1.402 178.075 176.600 0.123 0.000 1.000 423 E CA 1.972 58.461 56.400 0.148 0.000 0.803 423 E CB 0.119 29.904 29.700 0.142 0.000 0.750 423 E HN 0.332 nan 8.360 nan 0.000 0.448 424 D N 0.031 120.492 120.400 0.101 0.000 2.097 424 D HA -0.134 4.508 4.640 0.003 0.000 0.197 424 D C 1.916 178.294 176.300 0.131 0.000 0.984 424 D CA 1.171 55.229 54.000 0.097 0.000 0.826 424 D CB -0.229 40.608 40.800 0.062 0.000 0.973 424 D HN 0.284 nan 8.370 nan 0.000 0.460 425 A N 1.279 124.183 122.820 0.141 0.000 1.883 425 A HA -0.274 4.048 4.320 0.003 0.000 0.217 425 A C 2.177 179.868 177.584 0.177 0.000 1.186 425 A CA 1.974 54.108 52.037 0.162 0.000 0.624 425 A CB -0.880 18.244 19.000 0.207 0.000 0.822 425 A HN 0.233 nan 8.150 nan 0.000 0.444 426 Q N -0.995 118.902 119.800 0.162 0.000 2.124 426 Q HA -0.256 4.086 4.340 0.003 0.000 0.202 426 Q C 2.029 178.119 176.000 0.150 0.000 0.977 426 Q CA 1.932 57.811 55.803 0.126 0.000 0.850 426 Q CB -0.118 28.678 28.738 0.096 0.000 0.901 426 Q HN 0.676 nan 8.270 nan 0.000 0.429 427 E N -0.071 120.219 120.200 0.150 0.000 2.072 427 E HA -0.229 4.123 4.350 0.003 0.000 0.191 427 E C 1.818 178.541 176.600 0.206 0.000 0.985 427 E CA 1.548 58.046 56.400 0.164 0.000 0.801 427 E CB -0.401 29.370 29.700 0.120 0.000 0.750 427 E HN 0.494 nan 8.360 nan 0.000 0.452 428 H N 0.134 119.265 119.070 0.101 0.000 2.321 428 H HA -0.105 4.453 4.556 0.003 0.000 0.300 428 H C 1.774 177.143 175.328 0.069 0.000 1.087 428 H CA 1.814 57.908 56.048 0.077 0.000 1.319 428 H CB 0.088 29.885 29.762 0.058 0.000 1.379 428 H HN 0.194 nan 8.280 nan 0.000 0.501 429 I N 0.652 121.294 120.570 0.119 0.000 2.315 429 I HA -0.255 3.917 4.170 0.003 0.000 0.248 429 I C 2.495 178.620 176.117 0.013 0.000 1.117 429 I CA 0.834 62.159 61.300 0.041 0.000 1.404 429 I CB -1.568 36.483 38.000 0.084 0.000 1.071 429 I HN 0.297 nan 8.210 nan 0.000 0.419 430 Y N 2.570 122.849 120.300 -0.035 0.000 2.097 430 Y HA -0.278 4.274 4.550 0.003 0.000 0.282 430 Y C 2.586 178.445 175.900 -0.068 0.000 1.152 430 Y CA 1.964 60.035 58.100 -0.048 0.000 1.136 430 Y CB -0.275 38.168 38.460 -0.029 0.000 0.975 430 Y HN 0.035 nan 8.280 nan 0.000 0.498 431 K N -0.439 119.896 120.400 -0.108 0.000 2.097 431 K HA -0.176 4.145 4.320 0.003 0.000 0.206 431 K C 1.967 178.424 176.600 -0.239 0.000 1.049 431 K CA 1.381 57.546 56.287 -0.203 0.000 0.933 431 K CB -0.464 31.999 32.500 -0.062 0.000 0.717 431 K HN 0.310 nan 8.250 nan 0.000 0.442 432 L N 1.324 122.400 121.223 -0.245 0.000 1.994 432 L HA -0.151 4.191 4.340 0.003 0.000 0.208 432 L C 2.139 178.917 176.870 -0.153 0.000 1.071 432 L CA 1.683 56.397 54.840 -0.210 0.000 0.745 432 L CB -0.341 41.587 42.059 -0.220 0.000 0.892 432 L HN 0.172 nan 8.230 nan 0.000 0.431 433 M N -0.880 118.623 119.600 -0.163 0.000 2.108 433 M HA -0.252 4.230 4.480 0.003 0.000 0.261 433 M C 2.354 178.569 176.300 -0.141 0.000 1.066 433 M CA 1.873 57.091 55.300 -0.136 0.000 1.107 433 M CB -0.471 32.044 32.600 -0.142 0.000 1.356 433 M HN 0.246 nan 8.290 nan 0.000 0.406 434 K N 0.340 120.573 120.400 -0.278 0.000 2.026 434 K HA -0.160 4.162 4.320 0.003 0.000 0.208 434 K C 2.134 178.696 176.600 -0.063 0.000 1.048 434 K CA 2.007 58.146 56.287 -0.246 0.000 0.929 434 K CB -0.022 32.192 32.500 -0.476 0.000 0.713 434 K HN 0.390 nan 8.250 nan 0.000 0.439 435 S N 0.055 115.698 115.700 -0.095 0.000 2.377 435 S HA -0.070 4.402 4.470 0.003 0.000 0.223 435 S C 1.246 175.831 174.600 -0.026 0.000 1.030 435 S CA 1.211 59.383 58.200 -0.046 0.000 0.970 435 S CB -0.022 63.141 63.200 -0.061 0.000 0.830 435 S HN 0.268 nan 8.310 nan 0.000 0.473 436 D N 0.397 120.775 120.400 -0.037 0.000 2.388 436 D HA 0.336 4.978 4.640 0.003 0.000 0.208 436 D C 1.516 177.811 176.300 -0.008 0.000 1.035 436 D CA 0.510 54.495 54.000 -0.025 0.000 0.875 436 D CB 0.415 41.194 40.800 -0.034 0.000 0.984 436 D HN 0.426 nan 8.370 nan 0.000 0.508 437 S N -0.821 114.882 115.700 0.005 0.000 2.665 437 S HA 0.016 4.488 4.470 0.003 0.000 0.240 437 S C 1.449 176.099 174.600 0.083 0.000 1.081 437 S CA -0.427 57.790 58.200 0.027 0.000 0.887 437 S CB 0.256 63.458 63.200 0.004 0.000 0.805 437 S HN 0.184 nan 8.310 nan 0.000 0.486 438 Y N 3.468 123.741 120.300 -0.044 0.000 2.089 438 Y HA -0.091 4.461 4.550 0.003 0.000 0.282 438 Y C 2.438 178.344 175.900 0.011 0.000 1.139 438 Y CA 1.345 59.434 58.100 -0.017 0.000 1.123 438 Y CB -0.999 37.420 38.460 -0.068 0.000 0.980 438 Y HN 0.208 nan 8.280 nan 0.000 0.493 439 A N 0.674 123.350 122.820 -0.241 0.000 1.940 439 A HA -0.206 4.116 4.320 0.003 0.000 0.219 439 A C 2.353 179.807 177.584 -0.216 0.000 1.176 439 A CA 1.847 53.689 52.037 -0.326 0.000 0.631 439 A CB -0.663 18.237 19.000 -0.168 0.000 0.814 439 A HN 0.572 nan 8.150 nan 0.000 0.446 440 R N -1.908 118.535 120.500 -0.095 0.000 2.081 440 R HA -0.102 4.239 4.340 0.003 0.000 0.235 440 R C 2.052 178.339 176.300 -0.021 0.000 1.131 440 R CA 1.530 57.603 56.100 -0.045 0.000 0.960 440 R CB -0.550 29.751 30.300 0.003 0.000 0.856 440 R HN 0.656 nan 8.270 nan 0.000 0.436 441 F N 1.754 121.616 119.950 -0.148 0.000 2.065 441 F HA -0.267 4.262 4.527 0.003 0.000 0.298 441 F C 1.947 177.610 175.800 -0.228 0.000 1.112 441 F CA 1.470 59.387 58.000 -0.138 0.000 1.212 441 F CB -0.121 38.810 39.000 -0.115 0.000 0.975 441 F HN -0.066 nan 8.300 nan 0.000 0.476 442 L N 0.195 121.065 121.223 -0.588 0.000 2.127 442 L HA -0.207 4.135 4.340 0.003 0.000 0.211 442 L C 2.354 178.999 176.870 -0.374 0.000 1.089 442 L CA 1.341 55.683 54.840 -0.830 0.000 0.757 442 L CB -0.673 40.956 42.059 -0.716 0.000 0.899 442 L HN 0.157 nan 8.230 nan 0.000 0.434 443 R N 0.013 120.371 120.500 -0.236 0.000 2.299 443 R HA 0.022 4.364 4.340 0.003 0.000 0.197 443 R C 1.111 177.364 176.300 -0.078 0.000 0.971 443 R CA 0.280 56.310 56.100 -0.117 0.000 1.030 443 R CB -0.177 30.069 30.300 -0.090 0.000 0.932 443 R HN 0.374 nan 8.270 nan 0.000 0.477 444 S N 0.630 116.269 115.700 -0.103 0.000 2.585 444 S HA 0.088 4.560 4.470 0.003 0.000 0.273 444 S C 0.889 175.472 174.600 -0.029 0.000 1.339 444 S CA -0.768 57.407 58.200 -0.042 0.000 1.028 444 S CB 1.058 64.261 63.200 0.005 0.000 0.906 444 S HN 0.079 nan 8.310 nan 0.000 0.528 445 N N 1.937 120.631 118.700 -0.010 0.000 2.166 445 N HA -0.114 4.628 4.740 0.003 0.000 0.186 445 N C 2.080 177.583 175.510 -0.012 0.000 1.019 445 N CA 1.416 54.458 53.050 -0.014 0.000 0.856 445 N CB -1.181 37.302 38.487 -0.007 0.000 0.993 445 N HN 0.839 nan 8.380 nan 0.000 0.426 446 A N 0.977 123.811 122.820 0.024 0.000 1.884 446 A HA -0.260 4.062 4.320 0.003 0.000 0.219 446 A C 2.203 179.801 177.584 0.023 0.000 1.197 446 A CA 1.698 53.773 52.037 0.063 0.000 0.637 446 A CB -1.182 17.918 19.000 0.166 0.000 0.827 446 A HN 0.445 nan 8.150 nan 0.000 0.450 447 Y N -0.010 120.147 120.300 -0.239 0.000 2.130 447 Y HA -0.165 4.387 4.550 0.004 0.000 0.287 447 Y C 2.663 178.431 175.900 -0.220 0.000 1.124 447 Y CA 2.107 59.970 58.100 -0.395 0.000 1.118 447 Y CB -0.357 37.551 38.460 -0.921 0.000 0.994 447 Y HN 0.316 nan 8.280 nan 0.000 0.497 448 Q N 0.423 120.119 119.800 -0.172 0.000 2.181 448 Q HA -0.206 4.136 4.340 0.003 0.000 0.205 448 Q C 1.724 177.604 176.000 -0.199 0.000 0.980 448 Q CA 1.723 57.409 55.803 -0.195 0.000 0.862 448 Q CB -0.513 28.188 28.738 -0.061 0.000 0.905 448 Q HN 0.619 nan 8.270 nan 0.000 0.429 449 D N 0.448 120.763 120.400 -0.142 0.000 2.218 449 D HA -0.103 4.539 4.640 0.003 0.000 0.204 449 D C 2.032 178.253 176.300 -0.132 0.000 0.976 449 D CA 0.644 54.581 54.000 -0.106 0.000 0.853 449 D CB -0.053 40.711 40.800 -0.060 0.000 0.939 449 D HN 0.277 nan 8.370 nan 0.000 0.481 450 L N 0.114 121.217 121.223 -0.199 0.000 2.156 450 L HA -0.045 4.297 4.340 0.003 0.000 0.208 450 L C 2.342 179.079 176.870 -0.222 0.000 1.095 450 L CA 0.374 55.095 54.840 -0.198 0.000 0.770 450 L CB -0.277 41.643 42.059 -0.231 0.000 0.914 450 L HN -0.005 nan 8.230 nan 0.000 0.439 451 L N -0.119 120.921 121.223 -0.305 0.000 2.633 451 L HA 0.022 4.364 4.340 0.003 0.000 0.235 451 L C 0.454 177.244 176.870 -0.133 0.000 1.163 451 L CA 0.561 55.257 54.840 -0.241 0.000 0.859 451 L CB 0.111 42.006 42.059 -0.273 0.000 0.973 451 L HN 0.239 nan 8.230 nan 0.000 0.451 452 L N 0.000 121.157 121.223 -0.111 0.000 2.949 452 L HA 0.000 4.342 4.340 0.003 0.000 0.249 452 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 452 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 452 L HN 0.000 nan 8.230 nan 0.000 0.502