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 3bwl_1_A DATA FIRST_RESID 384 DATA SEQUENCE SNAERKRREK RLEETSSRLE ALFENSPDXI DVLDADGTIC EVNQRFCAEL DATA SEQUENCE GYDESEVLGR SIWEFDLXFD AEDVQTQLSG FSVDERRKFE GLYERRDGST DATA SEQUENCE XSVEVHLLRF NLEGEDRFLA ISRDI 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 384 S HA 0.000 nan 4.470 nan 0.000 0.327 384 S C 0.000 174.599 174.600 -0.002 0.000 1.055 384 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 384 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 385 N N 2.766 121.465 118.700 -0.002 0.000 2.104 385 N HA -0.098 4.642 4.740 0.001 0.000 0.190 385 N C 2.030 177.539 175.510 -0.002 0.000 1.024 385 N CA 1.828 54.877 53.050 -0.003 0.000 0.853 385 N CB -0.721 37.764 38.487 -0.002 0.000 1.008 385 N HN 0.778 nan 8.380 nan 0.000 0.424 386 A N 1.277 124.095 122.820 -0.002 0.000 1.902 386 A HA -0.132 4.188 4.320 0.001 0.000 0.217 386 A C 2.120 179.703 177.584 -0.002 0.000 1.181 386 A CA 1.326 53.362 52.037 -0.002 0.000 0.623 386 A CB -0.436 18.563 19.000 -0.002 0.000 0.818 386 A HN 0.343 nan 8.150 nan 0.000 0.443 387 E N -0.789 119.410 120.200 -0.002 0.000 2.072 387 E HA -0.191 4.159 4.350 0.001 0.000 0.191 387 E C 2.302 178.901 176.600 -0.003 0.000 0.985 387 E CA 1.060 57.459 56.400 -0.002 0.000 0.801 387 E CB -0.185 29.514 29.700 -0.002 0.000 0.750 387 E HN 0.596 nan 8.360 nan 0.000 0.452 388 R N 1.526 122.024 120.500 -0.003 0.000 2.083 388 R HA -0.189 4.152 4.340 0.001 0.000 0.237 388 R C 2.069 178.367 176.300 -0.003 0.000 1.137 388 R CA 1.710 57.809 56.100 -0.003 0.000 0.951 388 R CB 0.021 30.319 30.300 -0.004 0.000 0.851 388 R HN -0.004 nan 8.270 nan 0.000 0.434 389 K N -0.147 120.251 120.400 -0.003 0.000 2.063 389 K HA -0.169 4.152 4.320 0.001 0.000 0.208 389 K C 2.293 178.891 176.600 -0.003 0.000 1.048 389 K CA 1.710 57.995 56.287 -0.003 0.000 0.928 389 K CB -0.108 32.390 32.500 -0.003 0.000 0.713 389 K HN 0.256 nan 8.250 nan 0.000 0.442 390 R N 0.446 120.945 120.500 -0.002 0.000 2.081 390 R HA -0.068 4.272 4.340 0.001 0.000 0.235 390 R C 2.397 178.696 176.300 -0.002 0.000 1.131 390 R CA 1.167 57.265 56.100 -0.002 0.000 0.960 390 R CB -0.187 30.112 30.300 -0.002 0.000 0.856 390 R HN 0.185 nan 8.270 nan 0.000 0.436 391 R N 0.596 121.095 120.500 -0.003 0.000 2.073 391 R HA -0.173 4.168 4.340 0.001 0.000 0.234 391 R C 2.295 178.592 176.300 -0.004 0.000 1.134 391 R CA 1.524 57.622 56.100 -0.003 0.000 0.952 391 R CB -0.290 30.008 30.300 -0.004 0.000 0.850 391 R HN 0.380 nan 8.270 nan 0.000 0.433 392 E N 1.348 121.545 120.200 -0.004 0.000 2.077 392 E HA -0.237 4.114 4.350 0.001 0.000 0.193 392 E C 2.021 178.618 176.600 -0.005 0.000 0.989 392 E CA 1.286 57.683 56.400 -0.005 0.000 0.800 392 E CB 0.066 29.763 29.700 -0.005 0.000 0.746 392 E HN 0.164 nan 8.360 nan 0.000 0.452 393 K N 0.685 121.083 120.400 -0.003 0.000 2.097 393 K HA -0.197 4.123 4.320 0.001 0.000 0.206 393 K C 2.392 178.991 176.600 -0.002 0.000 1.049 393 K CA 1.183 57.468 56.287 -0.003 0.000 0.933 393 K CB -0.109 32.390 32.500 -0.002 0.000 0.717 393 K HN 0.013 nan 8.250 nan 0.000 0.442 394 R N 0.716 121.215 120.500 -0.002 0.000 2.075 394 R HA -0.065 4.276 4.340 0.001 0.000 0.232 394 R C 2.355 178.653 176.300 -0.003 0.000 1.126 394 R CA 1.067 57.165 56.100 -0.002 0.000 0.963 394 R CB -0.226 30.073 30.300 -0.002 0.000 0.858 394 R HN 0.214 nan 8.270 nan 0.000 0.435 395 L N 0.510 121.731 121.223 -0.004 0.000 2.046 395 L HA -0.158 4.182 4.340 0.001 0.000 0.208 395 L C 2.447 179.313 176.870 -0.006 0.000 1.077 395 L CA 1.518 56.355 54.840 -0.006 0.000 0.747 395 L CB -0.428 41.627 42.059 -0.008 0.000 0.896 395 L HN 0.307 nan 8.230 nan 0.000 0.432 396 E N -0.240 119.957 120.200 -0.006 0.000 2.110 396 E HA -0.201 4.150 4.350 0.001 0.000 0.193 396 E C 2.140 178.738 176.600 -0.003 0.000 0.988 396 E CA 0.970 57.366 56.400 -0.005 0.000 0.804 396 E CB 0.136 29.834 29.700 -0.004 0.000 0.745 396 E HN 0.466 nan 8.360 nan 0.000 0.458 397 E N -0.124 120.075 120.200 -0.001 0.000 2.106 397 E HA -0.119 4.231 4.350 0.001 0.000 0.192 397 E C 2.161 178.762 176.600 0.002 0.000 0.984 397 E CA 1.071 57.472 56.400 0.001 0.000 0.806 397 E CB -0.201 29.500 29.700 0.001 0.000 0.750 397 E HN 0.199 nan 8.360 nan 0.000 0.458 398 T N 1.044 115.598 114.554 0.000 0.000 2.708 398 T HA -0.143 4.207 4.350 0.001 0.000 0.266 398 T C 2.101 176.801 174.700 -0.000 0.000 1.037 398 T CA 1.580 63.681 62.100 0.001 0.000 1.146 398 T CB -0.226 68.641 68.868 -0.002 0.000 0.865 398 T HN 0.083 nan 8.240 nan 0.000 0.435 399 S N 0.480 116.177 115.700 -0.005 0.000 2.368 399 S HA -0.121 4.349 4.470 0.001 0.000 0.225 399 S C 2.369 176.967 174.600 -0.003 0.000 1.030 399 S CA 1.643 59.837 58.200 -0.010 0.000 0.999 399 S CB -0.590 62.600 63.200 -0.016 0.000 0.844 399 S HN 0.461 nan 8.310 nan 0.000 0.459 400 S N 0.827 116.528 115.700 0.001 0.000 2.370 400 S HA -0.132 4.339 4.470 0.001 0.000 0.226 400 S C 2.071 176.681 174.600 0.016 0.000 1.033 400 S CA 1.557 59.762 58.200 0.008 0.000 1.011 400 S CB -0.451 62.753 63.200 0.007 0.000 0.852 400 S HN 0.600 nan 8.310 nan 0.000 0.457 401 R N 0.040 120.549 120.500 0.015 0.000 2.073 401 R HA 0.028 4.369 4.340 0.001 0.000 0.234 401 R C 2.400 178.718 176.300 0.030 0.000 1.134 401 R CA 1.639 57.751 56.100 0.020 0.000 0.952 401 R CB -0.404 29.905 30.300 0.015 0.000 0.850 401 R HN 0.445 nan 8.270 nan 0.000 0.433 402 L N 0.395 121.633 121.223 0.025 0.000 2.083 402 L HA -0.167 4.173 4.340 0.001 0.000 0.209 402 L C 2.498 179.405 176.870 0.061 0.000 1.083 402 L CA 1.401 56.262 54.840 0.035 0.000 0.752 402 L CB -0.407 41.658 42.059 0.010 0.000 0.899 402 L HN 0.284 nan 8.230 nan 0.000 0.433 403 E N 0.764 120.990 120.200 0.044 0.000 2.058 403 E HA -0.245 4.105 4.350 0.001 0.000 0.194 403 E C 2.117 178.792 176.600 0.126 0.000 0.997 403 E CA 1.739 58.183 56.400 0.074 0.000 0.801 403 E CB -0.150 29.573 29.700 0.039 0.000 0.746 403 E HN 0.356 nan 8.360 nan 0.000 0.450 404 A N 0.624 123.492 122.820 0.080 0.000 1.933 404 A HA -0.095 4.225 4.320 0.001 0.000 0.218 404 A C 2.338 179.966 177.584 0.072 0.000 1.175 404 A CA 1.400 53.478 52.037 0.067 0.000 0.628 404 A CB -0.702 18.322 19.000 0.040 0.000 0.814 404 A HN 0.363 nan 8.150 nan 0.000 0.444 405 L N -2.137 119.135 121.223 0.082 0.000 2.046 405 L HA -0.171 4.170 4.340 0.001 0.000 0.208 405 L C 2.503 179.438 176.870 0.108 0.000 1.077 405 L CA 1.759 56.644 54.840 0.076 0.000 0.747 405 L CB -0.667 41.435 42.059 0.072 0.000 0.896 405 L HN 0.498 nan 8.230 nan 0.000 0.432 406 F N 1.233 121.181 119.950 -0.003 0.000 2.075 406 F HA -0.214 4.313 4.527 -0.001 0.000 0.297 406 F C 2.636 178.435 175.800 -0.002 0.000 1.113 406 F CA 1.653 59.651 58.000 -0.004 0.000 1.218 406 F CB -0.071 38.926 39.000 -0.006 0.000 0.984 406 F HN 0.017 nan 8.300 nan 0.000 0.472 407 E N 0.011 120.257 120.200 0.078 0.000 2.152 407 E HA -0.140 4.210 4.350 0.001 0.000 0.192 407 E C 1.697 178.251 176.600 -0.077 0.000 0.983 407 E CA 0.902 57.283 56.400 -0.033 0.000 0.818 407 E CB -0.592 29.150 29.700 0.071 0.000 0.758 407 E HN 0.544 nan 8.360 nan 0.000 0.467 408 N N 0.919 119.596 118.700 -0.037 0.000 2.422 408 N HA -0.047 4.694 4.740 0.001 0.000 0.181 408 N C 0.424 175.903 175.510 -0.052 0.000 1.080 408 N CA 0.033 53.062 53.050 -0.034 0.000 0.893 408 N CB 0.274 38.756 38.487 -0.008 0.000 0.973 408 N HN -0.074 nan 8.380 nan 0.000 0.456 409 S N 2.737 118.389 115.700 -0.081 0.000 2.953 409 S HA -0.051 4.419 4.470 0.001 0.000 0.348 409 S C -1.170 173.390 174.600 -0.067 0.000 1.215 409 S CA -0.914 57.238 58.200 -0.081 0.000 1.019 409 S CB 0.777 63.894 63.200 -0.138 0.000 0.726 409 S HN 0.184 nan 8.310 nan 0.000 0.503 410 P HA 0.031 nan 4.420 nan 0.000 0.223 410 P C -0.021 177.257 177.300 -0.036 0.000 1.151 410 P CA 0.811 63.890 63.100 -0.034 0.000 0.787 410 P CB 0.078 31.766 31.700 -0.021 0.000 0.788 414 D N 5.551 125.902 120.400 -0.082 0.000 2.645 414 D HA 0.651 5.292 4.640 0.001 0.000 0.228 414 D C -1.414 174.861 176.300 -0.042 0.000 1.148 414 D CA -0.569 53.299 54.000 -0.221 0.000 0.860 414 D CB 3.133 43.631 40.800 -0.503 0.000 1.548 414 D HN 0.157 nan 8.370 nan 0.000 0.460 415 V N 1.203 121.097 119.914 -0.033 0.000 2.448 415 V HA 0.414 4.534 4.120 0.001 0.000 0.295 415 V C 0.041 176.146 176.094 0.018 0.000 1.025 415 V CA -0.680 61.654 62.300 0.056 0.000 0.859 415 V CB 1.461 33.335 31.823 0.085 0.000 0.988 415 V HN 0.448 nan 8.190 nan 0.000 0.431 416 L N 3.791 125.070 121.223 0.093 0.000 2.333 416 L HA 0.654 4.995 4.340 0.001 0.000 0.269 416 L C -0.264 176.700 176.870 0.157 0.000 1.010 416 L CA -0.870 54.012 54.840 0.070 0.000 0.818 416 L CB 2.150 44.222 42.059 0.022 0.000 1.306 416 L HN 0.750 nan 8.230 nan 0.000 0.430 417 D N 0.951 121.410 120.400 0.098 0.000 2.478 417 D HA 0.263 4.903 4.640 0.001 0.000 0.269 417 D C 0.813 177.235 176.300 0.204 0.000 1.232 417 D CA -0.347 53.736 54.000 0.140 0.000 1.059 417 D CB 1.073 41.911 40.800 0.064 0.000 1.104 417 D HN 0.519 nan 8.370 nan 0.000 0.566 418 A N -0.480 122.475 122.820 0.225 0.000 2.172 418 A HA -0.108 4.213 4.320 0.001 0.000 0.216 418 A C 1.258 178.916 177.584 0.122 0.000 1.154 418 A CA 1.080 53.279 52.037 0.270 0.000 0.701 418 A CB -0.493 18.655 19.000 0.247 0.000 0.789 418 A HN 0.507 nan 8.150 nan 0.000 0.465 419 D N -1.423 119.041 120.400 0.106 0.000 2.339 419 D HA 0.245 4.886 4.640 0.001 0.000 0.217 419 D C 1.384 177.786 176.300 0.170 0.000 1.050 419 D CA 1.093 55.171 54.000 0.131 0.000 0.856 419 D CB 0.278 41.155 40.800 0.128 0.000 0.922 419 D HN 0.550 nan 8.370 nan 0.000 0.518 420 G N 0.682 109.515 108.800 0.055 0.000 2.157 420 G HA2 -0.249 3.712 3.960 0.001 0.000 0.239 420 G HA3 -0.249 3.712 3.960 0.001 0.000 0.239 420 G C 0.479 175.295 174.900 -0.141 0.000 0.982 420 G CA 0.211 45.308 45.100 -0.006 0.000 0.650 420 G HN 0.274 nan 8.290 nan 0.000 0.527 421 T N 1.312 115.811 114.554 -0.093 0.000 2.851 421 T HA 0.497 4.847 4.350 0.001 0.000 0.298 421 T C 0.958 175.594 174.700 -0.106 0.000 0.977 421 T CA 0.019 62.043 62.100 -0.127 0.000 1.126 421 T CB 1.300 70.127 68.868 -0.067 0.000 0.916 421 T HN 0.304 nan 8.240 nan 0.000 0.529 422 I N 2.861 123.347 120.570 -0.141 0.000 2.421 422 I HA 0.077 4.248 4.170 0.001 0.000 0.291 422 I C 0.995 177.035 176.117 -0.128 0.000 1.089 422 I CA -0.352 60.849 61.300 -0.164 0.000 1.354 422 I CB 0.398 38.248 38.000 -0.249 0.000 1.413 422 I HN 0.837 nan 8.210 nan 0.000 0.513 423 C N 4.162 123.404 119.300 -0.097 0.000 2.527 423 C HA 0.166 4.626 4.460 0.001 0.000 0.280 423 C C 1.033 175.978 174.990 -0.075 0.000 1.353 423 C CA 0.187 59.164 59.018 -0.069 0.000 1.749 423 C CB -0.645 27.072 27.740 -0.039 0.000 2.088 423 C HN 0.794 nan 8.230 nan 0.000 0.508 424 E N -0.383 119.766 120.200 -0.084 0.000 2.392 424 E HA 0.548 4.899 4.350 0.001 0.000 0.279 424 E C -1.631 174.911 176.600 -0.097 0.000 0.964 424 E CA -0.268 56.102 56.400 -0.051 0.000 0.777 424 E CB 2.147 31.848 29.700 0.001 0.000 1.249 424 E HN 0.107 nan 8.360 nan 0.000 0.449 425 V N 0.721 120.592 119.914 -0.072 0.000 2.971 425 V HA 0.627 4.748 4.120 0.001 0.000 0.309 425 V C -0.633 175.457 176.094 -0.007 0.000 1.130 425 V CA -1.138 61.039 62.300 -0.205 0.000 0.964 425 V CB 1.538 33.053 31.823 -0.514 0.000 1.029 425 V HN 0.810 nan 8.190 nan 0.000 0.427 426 N N 1.950 120.533 118.700 -0.195 0.000 2.434 426 N HA 0.217 4.958 4.740 0.001 0.000 0.266 426 N C 0.851 176.300 175.510 -0.102 0.000 1.223 426 N CA 0.032 52.892 53.050 -0.317 0.000 0.972 426 N CB 1.265 39.167 38.487 -0.976 0.000 1.207 426 N HN 0.964 nan 8.380 nan 0.000 0.525 427 Q N -0.249 119.505 119.800 -0.077 0.000 2.135 427 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 427 Q C 1.690 177.675 176.000 -0.025 0.000 0.981 427 Q CA 1.535 57.325 55.803 -0.021 0.000 0.856 427 Q CB 0.000 28.729 28.738 -0.016 0.000 0.902 427 Q HN 0.615 nan 8.270 nan 0.000 0.425 428 R N -0.043 120.417 120.500 -0.067 0.000 2.091 428 R HA -0.169 4.171 4.340 0.001 0.000 0.238 428 R C 1.894 178.169 176.300 -0.043 0.000 1.136 428 R CA 1.908 57.971 56.100 -0.062 0.000 0.959 428 R CB -0.973 29.274 30.300 -0.088 0.000 0.856 428 R HN 0.442 nan 8.270 nan 0.000 0.437 429 F N -0.131 119.710 119.950 -0.182 0.000 2.069 429 F HA -0.319 4.208 4.527 -0.001 0.000 0.298 429 F C 2.172 177.863 175.800 -0.182 0.000 1.113 429 F CA 2.010 59.880 58.000 -0.216 0.000 1.214 429 F CB -0.515 38.331 39.000 -0.257 0.000 0.978 429 F HN 0.098 nan 8.300 nan 0.000 0.474 430 C N 0.411 119.816 119.300 0.175 0.000 2.432 430 C HA -0.102 4.358 4.460 0.001 0.000 0.277 430 C C 3.145 178.141 174.990 0.011 0.000 1.249 430 C CA 1.088 60.181 59.018 0.124 0.000 1.725 430 C CB -1.818 25.990 27.740 0.113 0.000 2.028 430 C HN 0.663 nan 8.230 nan 0.000 0.477 431 A N 0.615 123.424 122.820 -0.019 0.000 1.877 431 A HA -0.184 4.137 4.320 0.001 0.000 0.216 431 A C 2.124 179.659 177.584 -0.081 0.000 1.186 431 A CA 1.666 53.677 52.037 -0.043 0.000 0.620 431 A CB -0.550 18.428 19.000 -0.038 0.000 0.822 431 A HN 0.628 nan 8.150 nan 0.000 0.443 432 E N -0.114 120.015 120.200 -0.118 0.000 2.110 432 E HA -0.129 4.221 4.350 0.001 0.000 0.193 432 E C 1.838 178.341 176.600 -0.161 0.000 0.988 432 E CA 1.044 57.360 56.400 -0.140 0.000 0.804 432 E CB -0.269 29.326 29.700 -0.174 0.000 0.745 432 E HN 0.670 nan 8.360 nan 0.000 0.458 433 L N -0.647 120.447 121.223 -0.215 0.000 2.567 433 L HA 0.140 4.481 4.340 0.001 0.000 0.225 433 L C 1.310 178.088 176.870 -0.154 0.000 1.119 433 L CA 0.439 55.190 54.840 -0.148 0.000 0.871 433 L CB -0.029 41.920 42.059 -0.184 0.000 1.036 433 L HN 0.209 nan 8.230 nan 0.000 0.459 434 G N -0.484 108.224 108.800 -0.154 0.000 2.147 434 G HA2 -0.310 3.650 3.960 0.001 0.000 0.244 434 G HA3 -0.310 3.650 3.960 0.001 0.000 0.244 434 G C -0.217 174.505 174.900 -0.297 0.000 1.005 434 G CA -0.155 44.814 45.100 -0.219 0.000 0.713 434 G HN 0.265 nan 8.290 nan 0.000 0.515 435 Y N 0.555 120.853 120.300 -0.004 0.000 2.457 435 Y HA 0.546 5.096 4.550 0.000 0.000 0.333 435 Y C 0.609 176.524 175.900 0.025 0.000 1.119 435 Y CA -1.097 57.023 58.100 0.034 0.000 1.143 435 Y CB 1.124 39.628 38.460 0.073 0.000 1.230 435 Y HN 0.046 nan 8.280 nan 0.000 0.469 436 D N 1.080 121.609 120.400 0.215 0.000 2.339 436 D HA 0.003 4.643 4.640 0.001 0.000 0.245 436 D C 1.052 177.425 176.300 0.123 0.000 1.115 436 D CA -0.062 54.014 54.000 0.127 0.000 0.917 436 D CB 1.111 41.967 40.800 0.093 0.000 1.192 436 D HN 0.766 nan 8.370 nan 0.000 0.428 437 E N 0.830 121.072 120.200 0.071 0.000 2.114 437 E HA -0.258 4.093 4.350 0.001 0.000 0.199 437 E C 1.544 178.155 176.600 0.018 0.000 1.008 437 E CA 1.642 58.061 56.400 0.031 0.000 0.810 437 E CB 0.137 29.848 29.700 0.017 0.000 0.739 437 E HN 0.441 nan 8.360 nan 0.000 0.456 438 S N -0.129 115.591 115.700 0.034 0.000 2.442 438 S HA -0.148 4.322 4.470 0.001 0.000 0.236 438 S C 1.453 176.075 174.600 0.036 0.000 1.007 438 S CA 1.196 59.413 58.200 0.027 0.000 0.965 438 S CB -0.162 63.057 63.200 0.031 0.000 0.773 438 S HN 0.337 nan 8.310 nan 0.000 0.504 439 E N 0.084 120.324 120.200 0.068 0.000 2.479 439 E HA 0.157 4.508 4.350 0.001 0.000 0.193 439 E C 1.106 177.719 176.600 0.021 0.000 1.049 439 E CA 0.249 56.696 56.400 0.079 0.000 0.870 439 E CB 0.397 30.229 29.700 0.219 0.000 0.944 439 E HN 0.472 nan 8.360 nan 0.000 0.492 440 V N 0.353 120.259 119.914 -0.013 0.000 2.996 440 V HA 0.058 4.179 4.120 0.001 0.000 0.235 440 V C 0.832 176.869 176.094 -0.095 0.000 1.205 440 V CA -0.050 62.201 62.300 -0.082 0.000 1.225 440 V CB 0.302 31.983 31.823 -0.237 0.000 0.995 440 V HN 0.148 nan 8.190 nan 0.000 0.484 441 L N 1.874 123.039 121.223 -0.096 0.000 2.540 441 L HA 0.327 4.668 4.340 0.001 0.000 0.276 441 L C 1.503 178.335 176.870 -0.063 0.000 1.212 441 L CA 1.447 56.230 54.840 -0.095 0.000 0.893 441 L CB -0.124 41.893 42.059 -0.070 0.000 1.138 441 L HN 0.570 nan 8.230 nan 0.000 0.491 442 G N 2.344 111.099 108.800 -0.074 0.000 2.241 442 G HA2 -0.251 3.709 3.960 0.001 0.000 0.244 442 G HA3 -0.251 3.709 3.960 0.001 0.000 0.244 442 G C 0.440 175.298 174.900 -0.071 0.000 0.998 442 G CA -0.186 44.879 45.100 -0.060 0.000 0.621 442 G HN 0.519 nan 8.290 nan 0.000 0.519 443 R N 1.059 121.522 120.500 -0.062 0.000 2.649 443 R HA 0.683 5.024 4.340 0.001 0.000 0.270 443 R C 0.608 176.793 176.300 -0.191 0.000 1.105 443 R CA 0.351 56.402 56.100 -0.081 0.000 1.193 443 R CB 0.481 30.820 30.300 0.064 0.000 1.120 443 R HN 0.235 nan 8.270 nan 0.000 0.561 444 S N 0.716 116.162 115.700 -0.424 0.000 2.578 444 S HA 0.196 4.667 4.470 0.001 0.000 0.283 444 S C 1.077 175.298 174.600 -0.632 0.000 1.195 444 S CA -0.630 57.057 58.200 -0.855 0.000 1.050 444 S CB 1.230 63.242 63.200 -1.979 0.000 1.012 444 S HN 0.550 nan 8.310 nan 0.000 0.511 445 I N 1.887 122.201 120.570 -0.427 0.000 2.454 445 I HA -0.097 4.073 4.170 0.001 0.000 0.254 445 I C 1.644 177.841 176.117 0.133 0.000 1.156 445 I CA 1.011 62.317 61.300 0.011 0.000 1.433 445 I CB -0.250 37.781 38.000 0.052 0.000 1.082 445 I HN 0.916 nan 8.210 nan 0.000 0.432 446 W N 0.507 121.898 121.300 0.152 0.000 2.611 446 W HA -0.005 4.656 4.660 0.002 0.000 0.251 446 W C 1.678 178.247 176.519 0.084 0.000 1.265 446 W CA 0.641 58.071 57.345 0.142 0.000 1.295 446 W CB -1.459 28.065 29.460 0.107 0.000 1.129 446 W HN 0.129 nan 8.180 nan 0.000 0.630 447 E N -0.207 119.888 120.200 -0.176 0.000 2.347 447 E HA -0.092 4.258 4.350 0.001 0.000 0.196 447 E C 1.186 177.527 176.600 -0.433 0.000 1.008 447 E CA 0.970 57.180 56.400 -0.316 0.000 0.852 447 E CB -0.336 28.988 29.700 -0.627 0.000 0.783 447 E HN 0.415 nan 8.360 nan 0.000 0.505 448 F N 0.067 120.083 119.950 0.109 0.000 2.653 448 F HA 0.142 4.670 4.527 0.002 0.000 0.288 448 F C 0.915 176.919 175.800 0.339 0.000 1.121 448 F CA -0.193 57.921 58.000 0.190 0.000 1.384 448 F CB 0.700 39.799 39.000 0.166 0.000 1.115 448 F HN -0.211 nan 8.300 nan 0.000 0.599 449 D N 1.661 122.353 120.400 0.488 0.000 2.412 449 D HA 0.264 4.905 4.640 0.001 0.000 0.224 449 D C 0.093 176.589 176.300 0.326 0.000 1.093 449 D CA 0.064 54.297 54.000 0.388 0.000 0.850 449 D CB 0.628 41.634 40.800 0.344 0.000 1.046 449 D HN -0.003 nan 8.370 nan 0.000 0.507 453 D N 2.050 122.535 120.400 0.141 0.000 2.506 453 D HA 0.562 5.202 4.640 0.001 0.000 0.272 453 D C 1.134 177.325 176.300 -0.183 0.000 1.214 453 D CA -0.049 53.957 54.000 0.011 0.000 1.067 453 D CB 0.582 41.336 40.800 -0.078 0.000 1.117 453 D HN 0.485 nan 8.370 nan 0.000 0.578 454 A N -0.607 121.791 122.820 -0.703 0.000 1.902 454 A HA -0.233 4.087 4.320 0.001 0.000 0.217 454 A C 2.023 179.236 177.584 -0.618 0.000 1.181 454 A CA 2.059 53.260 52.037 -1.393 0.000 0.623 454 A CB -1.105 16.832 19.000 -1.772 0.000 0.818 454 A HN 0.787 nan 8.150 nan 0.000 0.443 455 E N -0.233 119.748 120.200 -0.365 0.000 2.110 455 E HA -0.239 4.111 4.350 0.001 0.000 0.193 455 E C 1.216 177.762 176.600 -0.089 0.000 0.988 455 E CA 1.359 57.643 56.400 -0.194 0.000 0.804 455 E CB -0.153 29.460 29.700 -0.145 0.000 0.745 455 E HN 0.564 nan 8.360 nan 0.000 0.458 456 D N 0.106 120.484 120.400 -0.037 0.000 2.117 456 D HA -0.144 4.497 4.640 0.001 0.000 0.197 456 D C 2.101 178.526 176.300 0.209 0.000 0.987 456 D CA 1.087 55.139 54.000 0.087 0.000 0.829 456 D CB -0.153 40.711 40.800 0.107 0.000 0.961 456 D HN 0.137 nan 8.370 nan 0.000 0.460 457 V N 1.560 121.594 119.914 0.200 0.000 2.295 457 V HA -0.226 3.895 4.120 0.001 0.000 0.246 457 V C 2.565 178.684 176.094 0.042 0.000 1.049 457 V CA 1.437 63.824 62.300 0.146 0.000 1.024 457 V CB -0.454 31.571 31.823 0.336 0.000 0.648 457 V HN 0.166 nan 8.190 nan 0.000 0.447 458 Q N -0.180 119.625 119.800 0.008 0.000 2.084 458 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 458 Q C 2.356 178.362 176.000 0.010 0.000 0.978 458 Q CA 2.148 57.950 55.803 -0.001 0.000 0.844 458 Q CB -0.815 27.903 28.738 -0.033 0.000 0.898 458 Q HN 0.647 nan 8.270 nan 0.000 0.426 459 T N 1.388 115.950 114.554 0.013 0.000 2.708 459 T HA -0.198 4.153 4.350 0.001 0.000 0.266 459 T C 1.873 176.609 174.700 0.059 0.000 1.037 459 T CA 1.629 63.748 62.100 0.031 0.000 1.146 459 T CB -0.177 68.701 68.868 0.017 0.000 0.865 459 T HN 0.213 nan 8.240 nan 0.000 0.435 460 Q N 0.907 120.741 119.800 0.056 0.000 2.045 460 Q HA -0.055 4.285 4.340 0.001 0.000 0.206 460 Q C 2.122 178.212 176.000 0.151 0.000 0.991 460 Q CA 1.640 57.484 55.803 0.069 0.000 0.851 460 Q CB -0.634 28.070 28.738 -0.057 0.000 0.911 460 Q HN 0.519 nan 8.270 nan 0.000 0.418 461 L N -0.490 120.708 121.223 -0.041 0.000 2.093 461 L HA -0.118 4.222 4.340 0.001 0.000 0.208 461 L C 2.394 179.396 176.870 0.220 0.000 1.085 461 L CA 1.207 55.925 54.840 -0.202 0.000 0.755 461 L CB -0.481 41.231 42.059 -0.580 0.000 0.904 461 L HN 0.158 nan 8.230 nan 0.000 0.435 462 S N 0.249 116.049 115.700 0.167 0.000 2.419 462 S HA -0.118 4.352 4.470 0.001 0.000 0.233 462 S C 1.938 176.673 174.600 0.225 0.000 1.016 462 S CA 1.190 59.504 58.200 0.190 0.000 0.974 462 S CB -0.427 62.839 63.200 0.110 0.000 0.786 462 S HN 0.621 nan 8.310 nan 0.000 0.492 463 G N 0.107 109.054 108.800 0.245 0.000 2.572 463 G HA2 0.074 4.035 3.960 0.001 0.000 0.216 463 G HA3 0.074 4.035 3.960 0.001 0.000 0.216 463 G C 0.167 175.182 174.900 0.192 0.000 1.133 463 G CA -0.216 44.988 45.100 0.173 0.000 0.791 463 G HN 0.340 nan 8.290 nan 0.000 0.538 464 F N 1.971 122.032 119.950 0.184 0.000 2.504 464 F HA 0.350 4.877 4.527 0.001 0.000 0.369 464 F C 1.032 176.913 175.800 0.135 0.000 1.082 464 F CA -0.295 57.828 58.000 0.205 0.000 1.216 464 F CB 1.102 40.333 39.000 0.384 0.000 1.108 464 F HN -0.170 nan 8.300 nan 0.000 0.554 465 S N 2.101 117.916 115.700 0.191 0.000 2.617 465 S HA 0.314 4.785 4.470 0.001 0.000 0.269 465 S C -0.275 174.414 174.600 0.148 0.000 1.292 465 S CA -0.959 57.322 58.200 0.134 0.000 1.010 465 S CB 1.148 64.389 63.200 0.069 0.000 0.944 465 S HN 0.306 nan 8.310 nan 0.000 0.536 466 V N 3.302 123.267 119.914 0.085 0.000 2.617 466 V HA 0.005 4.125 4.120 0.001 0.000 0.304 466 V C 0.564 176.706 176.094 0.081 0.000 1.040 466 V CA 0.816 63.150 62.300 0.056 0.000 1.149 466 V CB -0.166 31.671 31.823 0.023 0.000 0.914 466 V HN 1.017 nan 8.190 nan 0.000 0.487 467 D N 0.902 121.362 120.400 0.100 0.000 2.911 467 D HA -0.173 4.468 4.640 0.001 0.000 0.199 467 D C 0.596 176.965 176.300 0.115 0.000 1.041 467 D CA 1.588 55.648 54.000 0.100 0.000 1.013 467 D CB -0.783 40.060 40.800 0.072 0.000 1.093 467 D HN 0.913 nan 8.370 nan 0.000 0.431 468 E N 0.588 120.891 120.200 0.171 0.000 2.373 468 E HA 0.282 4.632 4.350 0.001 0.000 0.267 468 E C -0.046 176.745 176.600 0.319 0.000 1.032 468 E CA -0.037 56.467 56.400 0.174 0.000 0.889 468 E CB 0.670 30.418 29.700 0.079 0.000 0.984 468 E HN 0.104 nan 8.360 nan 0.000 0.425 469 R N 3.320 123.962 120.500 0.237 0.000 2.670 469 R HA 0.549 4.890 4.340 0.001 0.000 0.289 469 R C -0.496 176.004 176.300 0.335 0.000 0.965 469 R CA -0.819 55.501 56.100 0.366 0.000 0.899 469 R CB 1.965 32.425 30.300 0.267 0.000 1.173 469 R HN 0.496 nan 8.270 nan 0.000 0.456 470 R N 1.510 122.324 120.500 0.524 0.000 2.698 470 R HA 0.377 4.717 4.340 0.001 0.000 0.275 470 R C -1.017 175.545 176.300 0.438 0.000 1.001 470 R CA -1.001 55.336 56.100 0.395 0.000 0.896 470 R CB 2.800 33.328 30.300 0.380 0.000 1.218 470 R HN 0.369 nan 8.270 nan 0.000 0.462 471 K N 2.635 123.159 120.400 0.206 0.000 2.221 471 K HA 0.539 4.859 4.320 0.001 0.000 0.258 471 K C -0.927 175.797 176.600 0.207 0.000 0.944 471 K CA -0.491 55.821 56.287 0.041 0.000 0.823 471 K CB 1.346 33.745 32.500 -0.169 0.000 1.113 471 K HN 0.419 nan 8.250 nan 0.000 0.431 472 F N -1.479 118.525 119.950 0.089 0.000 2.713 472 F HA 0.384 4.912 4.527 0.002 0.000 0.311 472 F C -0.831 175.031 175.800 0.103 0.000 1.141 472 F CA -1.328 56.741 58.000 0.114 0.000 0.939 472 F CB 1.101 40.220 39.000 0.198 0.000 1.325 472 F HN 0.402 nan 8.300 nan 0.000 0.453 473 E N 0.763 121.157 120.200 0.324 0.000 2.266 473 E HA 0.647 4.997 4.350 0.001 0.000 0.277 473 E C -0.541 176.270 176.600 0.351 0.000 1.018 473 E CA -0.584 55.925 56.400 0.182 0.000 0.840 473 E CB 1.520 31.297 29.700 0.128 0.000 1.082 473 E HN 1.025 nan 8.360 nan 0.000 0.395 474 G N 2.267 111.142 108.800 0.126 0.000 2.798 474 G HA2 0.554 4.514 3.960 0.001 0.000 0.286 474 G HA3 0.554 4.514 3.960 0.001 0.000 0.286 474 G C -1.769 173.102 174.900 -0.048 0.000 1.389 474 G CA -0.771 44.411 45.100 0.137 0.000 0.894 474 G HN 0.467 nan 8.290 nan 0.000 0.488 475 L N 0.281 121.468 121.223 -0.060 0.000 2.529 475 L HA 0.533 4.873 4.340 0.001 0.000 0.260 475 L C -1.618 175.266 176.870 0.023 0.000 0.997 475 L CA -0.779 54.043 54.840 -0.031 0.000 0.885 475 L CB 0.722 42.809 42.059 0.048 0.000 1.185 475 L HN 0.452 nan 8.230 nan 0.000 0.442 476 Y N 1.887 122.247 120.300 0.101 0.000 2.346 476 Y HA 0.324 4.875 4.550 0.001 0.000 0.330 476 Y C 0.716 176.679 175.900 0.105 0.000 1.178 476 Y CA -0.168 57.996 58.100 0.106 0.000 1.331 476 Y CB 0.755 39.225 38.460 0.017 0.000 1.253 476 Y HN 0.530 nan 8.280 nan 0.000 0.529 477 E N 4.210 124.618 120.200 0.347 0.000 2.109 477 E HA 0.285 4.636 4.350 0.001 0.000 0.278 477 E C -0.545 176.214 176.600 0.265 0.000 0.954 477 E CA -0.714 55.829 56.400 0.239 0.000 0.779 477 E CB 0.590 30.409 29.700 0.198 0.000 1.093 477 E HN 0.616 nan 8.360 nan 0.000 0.401 478 R N 2.788 123.382 120.500 0.158 0.000 2.707 478 R HA 0.134 4.474 4.340 0.001 0.000 0.270 478 R C 1.390 177.709 176.300 0.033 0.000 1.083 478 R CA -0.292 55.859 56.100 0.085 0.000 1.182 478 R CB 0.540 30.834 30.300 -0.009 0.000 1.084 478 R HN 0.609 nan 8.270 nan 0.000 0.528 479 R N 1.090 121.428 120.500 -0.270 0.000 2.103 479 R HA -0.188 4.153 4.340 0.001 0.000 0.242 479 R C 1.130 177.350 176.300 -0.133 0.000 1.142 479 R CA 2.365 58.228 56.100 -0.394 0.000 0.960 479 R CB -0.208 29.614 30.300 -0.796 0.000 0.858 479 R HN 0.708 nan 8.270 nan 0.000 0.439 480 D N -1.762 118.571 120.400 -0.112 0.000 2.363 480 D HA 0.034 4.675 4.640 0.001 0.000 0.226 480 D C 1.089 177.380 176.300 -0.014 0.000 1.020 480 D CA 0.929 54.895 54.000 -0.055 0.000 0.892 480 D CB 0.205 40.971 40.800 -0.057 0.000 0.900 480 D HN 0.430 nan 8.370 nan 0.000 0.531 481 G N -0.020 108.786 108.800 0.009 0.000 2.195 481 G HA2 -0.300 3.661 3.960 0.001 0.000 0.246 481 G HA3 -0.300 3.661 3.960 0.001 0.000 0.246 481 G C 0.490 175.411 174.900 0.034 0.000 0.984 481 G CA 0.446 45.565 45.100 0.032 0.000 0.633 481 G HN 0.855 nan 8.290 nan 0.000 0.525 482 S N 0.172 115.885 115.700 0.022 0.000 2.596 482 S HA 0.670 5.140 4.470 0.001 0.000 0.260 482 S C 0.525 175.155 174.600 0.049 0.000 1.336 482 S CA 1.001 59.217 58.200 0.026 0.000 0.993 482 S CB 1.574 64.780 63.200 0.010 0.000 0.923 482 S HN 1.734 nan 8.310 nan 0.000 0.567 486 V N 1.599 121.468 119.914 -0.077 0.000 3.007 486 V HA 0.809 4.929 4.120 0.001 0.000 0.311 486 V C -0.556 175.475 176.094 -0.105 0.000 1.120 486 V CA -0.830 61.417 62.300 -0.087 0.000 0.980 486 V CB 1.865 33.607 31.823 -0.135 0.000 1.033 486 V HN 0.935 nan 8.190 nan 0.000 0.429 487 E N 1.680 121.822 120.200 -0.097 0.000 2.133 487 E HA 0.603 4.953 4.350 0.001 0.000 0.274 487 E C -1.374 175.105 176.600 -0.202 0.000 0.930 487 E CA -0.657 55.657 56.400 -0.143 0.000 0.770 487 E CB 1.954 31.596 29.700 -0.098 0.000 1.104 487 E HN 0.717 nan 8.360 nan 0.000 0.403 488 V N 4.945 124.606 119.914 -0.421 0.000 2.432 488 V HA 0.144 4.264 4.120 0.001 0.000 0.275 488 V C -0.120 175.753 176.094 -0.370 0.000 1.043 488 V CA -0.448 61.569 62.300 -0.472 0.000 0.925 488 V CB 1.014 32.289 31.823 -0.912 0.000 0.985 488 V HN 0.693 nan 8.190 nan 0.000 0.466 489 H N 4.755 123.704 119.070 -0.201 0.000 2.597 489 H HA 0.560 5.116 4.556 0.001 0.000 0.303 489 H C -0.950 174.378 175.328 0.000 0.000 1.057 489 H CA -0.871 55.134 56.048 -0.072 0.000 1.261 489 H CB 1.260 31.004 29.762 -0.030 0.000 1.397 489 H HN 0.528 nan 8.280 nan 0.000 0.461 490 L N 6.061 127.475 121.223 0.318 0.000 2.329 490 L HA 0.393 4.734 4.340 0.001 0.000 0.279 490 L C -1.764 175.277 176.870 0.285 0.000 1.014 490 L CA -0.817 54.175 54.840 0.253 0.000 0.814 490 L CB 1.493 43.775 42.059 0.372 0.000 1.257 490 L HN 0.580 nan 8.230 nan 0.000 0.424 491 L N 4.673 125.955 121.223 0.099 0.000 2.385 491 L HA 0.608 4.949 4.340 0.001 0.000 0.273 491 L C -0.823 176.038 176.870 -0.016 0.000 0.990 491 L CA -0.370 54.502 54.840 0.054 0.000 0.821 491 L CB 1.557 43.490 42.059 -0.210 0.000 1.279 491 L HN 0.746 nan 8.230 nan 0.000 0.412 492 R N 5.258 125.754 120.500 -0.007 0.000 2.312 492 R HA 0.714 5.055 4.340 0.001 0.000 0.311 492 R C -1.507 174.799 176.300 0.012 0.000 1.004 492 R CA -0.356 55.514 56.100 -0.384 0.000 0.902 492 R CB 0.702 30.760 30.300 -0.404 0.000 1.073 492 R HN 0.769 nan 8.270 nan 0.000 0.457 493 F N 0.903 120.663 119.950 -0.315 0.000 2.741 493 F HA 0.366 4.894 4.527 0.000 0.000 0.313 493 F C -1.603 174.105 175.800 -0.154 0.000 1.153 493 F CA -1.504 56.397 58.000 -0.165 0.000 0.931 493 F CB 1.339 40.278 39.000 -0.102 0.000 1.335 493 F HN 0.284 nan 8.300 nan 0.000 0.460 494 N N 2.401 120.908 118.700 -0.322 0.000 2.420 494 N HA 0.283 5.024 4.740 0.001 0.000 0.249 494 N C -1.816 173.279 175.510 -0.690 0.000 1.033 494 N CA -0.227 52.574 53.050 -0.415 0.000 0.944 494 N CB 1.495 39.869 38.487 -0.189 0.000 1.113 494 N HN 0.775 nan 8.380 nan 0.000 0.502 495 L N 4.650 125.401 121.223 -0.786 0.000 2.295 495 L HA 0.333 4.674 4.340 0.001 0.000 0.281 495 L C -0.196 176.476 176.870 -0.331 0.000 1.018 495 L CA -0.029 54.393 54.840 -0.697 0.000 0.841 495 L CB 0.229 41.816 42.059 -0.787 0.000 1.218 495 L HN 0.474 nan 8.230 nan 0.000 0.424 496 E N 4.284 124.349 120.200 -0.224 0.000 2.228 496 E HA -0.263 4.088 4.350 0.001 0.000 0.213 496 E C 1.092 177.612 176.600 -0.132 0.000 1.282 496 E CA 1.069 57.384 56.400 -0.142 0.000 0.707 496 E CB -1.693 27.937 29.700 -0.117 0.000 1.150 496 E HN 1.151 nan 8.360 nan 0.000 0.362 497 G N -0.751 107.965 108.800 -0.140 0.000 2.205 497 G HA2 -0.322 3.638 3.960 0.001 0.000 0.261 497 G HA3 -0.322 3.638 3.960 0.001 0.000 0.261 497 G C 0.072 174.898 174.900 -0.122 0.000 0.980 497 G CA 0.599 45.631 45.100 -0.113 0.000 0.632 497 G HN 0.313 nan 8.290 nan 0.000 0.533 498 E N 0.668 120.770 120.200 -0.163 0.000 2.202 498 E HA 0.414 4.764 4.350 0.001 0.000 0.272 498 E C -1.005 175.480 176.600 -0.191 0.000 0.951 498 E CA -0.741 55.571 56.400 -0.147 0.000 0.813 498 E CB 1.584 31.204 29.700 -0.134 0.000 1.151 498 E HN 0.196 nan 8.360 nan 0.000 0.398 499 D N 2.179 122.500 120.400 -0.131 0.000 2.352 499 D HA 0.090 4.730 4.640 0.001 0.000 0.245 499 D C -0.640 175.578 176.300 -0.137 0.000 1.224 499 D CA -0.025 53.889 54.000 -0.142 0.000 0.879 499 D CB 0.270 41.032 40.800 -0.063 0.000 1.057 499 D HN 0.056 nan 8.370 nan 0.000 0.491 500 R N 2.907 123.262 120.500 -0.241 0.000 2.867 500 R HA 0.527 4.867 4.340 0.001 0.000 0.268 500 R C -0.946 175.271 176.300 -0.138 0.000 1.014 500 R CA -0.774 55.266 56.100 -0.100 0.000 0.946 500 R CB 0.970 31.197 30.300 -0.122 0.000 1.208 500 R HN 0.349 nan 8.270 nan 0.000 0.477 501 F N 0.782 120.796 119.950 0.108 0.000 2.520 501 F HA 0.458 4.985 4.527 0.000 0.000 0.322 501 F C -0.145 175.722 175.800 0.111 0.000 1.103 501 F CA -1.071 56.978 58.000 0.082 0.000 0.926 501 F CB 1.673 40.625 39.000 -0.079 0.000 1.154 501 F HN 0.096 nan 8.300 nan 0.000 0.453 502 L N 3.448 124.781 121.223 0.183 0.000 2.325 502 L HA 0.853 5.194 4.340 0.001 0.000 0.281 502 L C -0.886 175.994 176.870 0.017 0.000 1.004 502 L CA -0.670 54.201 54.840 0.051 0.000 0.823 502 L CB 1.076 43.002 42.059 -0.222 0.000 1.236 502 L HN 0.640 nan 8.230 nan 0.000 0.415 503 A N 6.484 129.330 122.820 0.043 0.000 2.319 503 A HA 0.766 5.087 4.320 0.001 0.000 0.310 503 A C -1.064 176.544 177.584 0.039 0.000 1.152 503 A CA -0.514 51.552 52.037 0.047 0.000 0.783 503 A CB 0.597 19.645 19.000 0.079 0.000 1.184 503 A HN 0.516 nan 8.150 nan 0.000 0.474 504 I N 2.481 123.065 120.570 0.025 0.000 2.328 504 I HA 0.314 4.485 4.170 0.001 0.000 0.287 504 I C 0.067 176.212 176.117 0.047 0.000 1.012 504 I CA -0.172 61.146 61.300 0.030 0.000 1.195 504 I CB 0.766 38.772 38.000 0.009 0.000 1.350 504 I HN 0.465 nan 8.210 nan 0.000 0.464 505 S N 6.939 122.686 115.700 0.078 0.000 2.442 505 S HA 0.519 4.990 4.470 0.001 0.000 0.297 505 S C 0.109 174.742 174.600 0.055 0.000 1.131 505 S CA -0.695 57.558 58.200 0.088 0.000 1.092 505 S CB 1.665 65.035 63.200 0.283 0.000 0.998 505 S HN 0.525 nan 8.310 nan 0.000 0.478 506 R N 2.226 122.735 120.500 0.016 0.000 2.343 506 R HA 0.208 4.549 4.340 0.001 0.000 0.320 506 R C -0.994 175.308 176.300 0.003 0.000 0.956 506 R CA -0.618 55.485 56.100 0.006 0.000 0.836 506 R CB 0.639 30.936 30.300 -0.005 0.000 1.151 506 R HN 0.491 nan 8.270 nan 0.000 0.450 507 D N 5.322 125.728 120.400 0.010 0.000 2.434 507 D HA 0.037 4.677 4.640 0.001 0.000 0.252 507 D C 0.205 176.504 176.300 -0.002 0.000 1.185 507 D CA 0.242 54.247 54.000 0.009 0.000 0.886 507 D CB 0.433 41.237 40.800 0.007 0.000 1.148 507 D HN 0.522 nan 8.370 nan 0.000 0.483 508 I N 0.000 120.567 120.570 -0.005 0.000 2.984 508 I HA 0.000 4.170 4.170 0.001 0.000 0.288 508 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 508 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 508 I HN 0.000 nan 8.210 nan 0.000 0.494