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 2ftk_1_C DATA FIRST_RESID 412 DATA SEQUENCE ISDTALTNEL IHLLGHSRHD WMNKLQLIKG NLSLQKYDRV FEMIEEMVID DATA SEQUENCE AKHESKLSNL KTPHLAFDFL TFNWKTHYMT LEYEVLGEIK DLSAYDQKLA DATA SEQUENCE KLMRKLFHLF DQAVSRESEN HLTVSLQTDH PDRQLILYLD FHGAFADPSA DATA SEQUENCE FDDIRQNGYE DVDIMRFEIT SHECLIEIGL D 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 412 I HA 0.000 nan 4.170 nan 0.000 0.288 412 I C 0.000 176.124 176.117 0.011 0.000 1.063 412 I CA 0.000 61.305 61.300 0.009 0.000 1.566 412 I CB 0.000 38.006 38.000 0.009 0.000 1.214 413 S N 1.491 117.197 115.700 0.011 0.000 4.122 413 S HA -0.107 4.363 4.470 -0.000 0.000 0.650 413 S C -1.026 173.581 174.600 0.012 0.000 1.049 413 S CA -0.511 57.697 58.200 0.012 0.000 1.216 413 S CB -0.311 62.898 63.200 0.016 0.000 0.338 413 S HN 0.957 nan 8.310 nan 0.000 1.492 414 D N 1.138 121.545 120.400 0.012 0.000 2.488 414 D HA 0.266 4.906 4.640 -0.000 0.000 0.238 414 D C 1.345 177.653 176.300 0.013 0.000 1.138 414 D CA 1.265 55.272 54.000 0.012 0.000 0.873 414 D CB 0.924 41.731 40.800 0.012 0.000 1.183 414 D HN 0.514 nan 8.370 nan 0.000 0.458 415 T N 1.924 116.485 114.554 0.010 0.000 2.929 415 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 415 T C 1.626 176.333 174.700 0.012 0.000 1.085 415 T CA 1.539 63.644 62.100 0.010 0.000 1.125 415 T CB -0.077 68.795 68.868 0.006 0.000 0.874 415 T HN 0.458 nan 8.240 nan 0.000 0.494 416 A N 1.147 123.975 122.820 0.013 0.000 1.855 416 A HA 0.096 4.416 4.320 -0.000 0.000 0.215 416 A C 2.266 179.865 177.584 0.026 0.000 1.191 416 A CA 1.506 53.553 52.037 0.016 0.000 0.613 416 A CB -0.951 18.058 19.000 0.014 0.000 0.829 416 A HN 0.589 nan 8.150 nan 0.000 0.442 417 L N -0.612 120.628 121.223 0.028 0.000 1.994 417 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 417 L C 2.472 179.369 176.870 0.045 0.000 1.071 417 L CA 2.466 57.331 54.840 0.041 0.000 0.745 417 L CB -0.796 41.283 42.059 0.034 0.000 0.892 417 L HN 0.378 nan 8.230 nan 0.000 0.431 418 T N 0.118 114.691 114.554 0.032 0.000 2.721 418 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 418 T C 1.610 176.327 174.700 0.029 0.000 1.038 418 T CA 2.122 64.239 62.100 0.027 0.000 1.145 418 T CB -0.456 68.423 68.868 0.018 0.000 0.858 418 T HN 0.420 nan 8.240 nan 0.000 0.459 419 N N -0.066 118.652 118.700 0.028 0.000 2.446 419 N HA -0.010 4.730 4.740 -0.000 0.000 0.179 419 N C 1.696 177.237 175.510 0.052 0.000 1.054 419 N CA 0.432 53.499 53.050 0.027 0.000 0.905 419 N CB 0.064 38.559 38.487 0.012 0.000 0.973 419 N HN 0.235 nan 8.380 nan 0.000 0.448 420 E N 0.294 120.538 120.200 0.073 0.000 2.051 420 E HA 0.039 4.389 4.350 -0.000 0.000 0.189 420 E C 1.711 178.393 176.600 0.136 0.000 0.979 420 E CA 0.899 57.376 56.400 0.128 0.000 0.803 420 E CB -0.206 29.580 29.700 0.143 0.000 0.761 420 E HN 0.336 nan 8.360 nan 0.000 0.451 421 L N -0.006 121.274 121.223 0.096 0.000 2.131 421 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 421 L C 2.138 179.012 176.870 0.006 0.000 1.092 421 L CA 0.562 55.441 54.840 0.065 0.000 0.759 421 L CB -0.488 41.609 42.059 0.062 0.000 0.903 421 L HN 0.164 nan 8.230 nan 0.000 0.435 422 I N -0.673 119.902 120.570 0.009 0.000 2.315 422 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 422 I C 2.643 178.716 176.117 -0.074 0.000 1.117 422 I CA 1.367 62.651 61.300 -0.027 0.000 1.404 422 I CB -0.800 37.194 38.000 -0.009 0.000 1.071 422 I HN 0.294 nan 8.210 nan 0.000 0.419 423 H N 0.823 119.813 119.070 -0.134 0.000 2.357 423 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 423 H C 2.127 177.222 175.328 -0.389 0.000 1.082 423 H CA 1.501 57.406 56.048 -0.238 0.000 1.342 423 H CB 0.101 29.768 29.762 -0.159 0.000 1.389 423 H HN 0.224 nan 8.280 nan 0.000 0.511 424 L N 0.235 121.194 121.223 -0.439 0.000 1.988 424 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 424 L C 2.782 179.289 176.870 -0.605 0.000 1.071 424 L CA 0.542 55.027 54.840 -0.590 0.000 0.744 424 L CB -0.639 41.298 42.059 -0.203 0.000 0.893 424 L HN 0.236 nan 8.230 nan 0.000 0.433 425 L N 0.791 121.831 121.223 -0.305 0.000 2.129 425 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 425 L C 2.674 179.395 176.870 -0.247 0.000 1.087 425 L CA 1.962 56.681 54.840 -0.200 0.000 0.757 425 L CB -1.977 40.026 42.059 -0.093 0.000 0.896 425 L HN 0.262 nan 8.230 nan 0.000 0.434 426 G N -1.733 106.859 108.800 -0.347 0.000 2.446 426 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 426 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 426 G C 1.527 176.229 174.900 -0.330 0.000 1.168 426 G CA 1.032 45.937 45.100 -0.326 0.000 0.771 426 G HN 0.487 nan 8.290 nan 0.000 0.551 427 H N -0.504 118.211 119.070 -0.591 0.000 2.299 427 H HA -0.023 4.533 4.556 -0.000 0.000 0.302 427 H C 3.004 178.087 175.328 -0.408 0.000 1.078 427 H CA 1.057 56.684 56.048 -0.701 0.000 1.323 427 H CB 0.014 28.803 29.762 -1.622 0.000 1.381 427 H HN 0.422 nan 8.280 nan 0.000 0.498 428 S N 0.422 115.923 115.700 -0.331 0.000 2.380 428 S HA -0.278 4.192 4.470 -0.000 0.000 0.229 428 S C 2.204 176.950 174.600 0.243 0.000 1.043 428 S CA 1.773 60.061 58.200 0.147 0.000 1.038 428 S CB -0.192 63.130 63.200 0.204 0.000 0.872 428 S HN 0.348 nan 8.310 nan 0.000 0.456 429 R N -0.495 120.082 120.500 0.128 0.000 2.083 429 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 429 R C 2.363 178.771 176.300 0.180 0.000 1.137 429 R CA 2.157 58.355 56.100 0.163 0.000 0.951 429 R CB -0.759 29.580 30.300 0.065 0.000 0.851 429 R HN 0.670 nan 8.270 nan 0.000 0.434 430 H N 0.761 119.864 119.070 0.053 0.000 2.353 430 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 430 H C 1.428 176.799 175.328 0.072 0.000 1.103 430 H CA 2.295 58.377 56.048 0.058 0.000 1.293 430 H CB -0.341 29.451 29.762 0.051 0.000 1.372 430 H HN 0.325 nan 8.280 nan 0.000 0.501 431 D N -0.205 120.158 120.400 -0.061 0.000 2.088 431 D HA -0.194 4.446 4.640 -0.000 0.000 0.191 431 D C 2.130 178.303 176.300 -0.212 0.000 0.992 431 D CA 1.498 55.386 54.000 -0.186 0.000 0.831 431 D CB -0.919 39.820 40.800 -0.101 0.000 0.973 431 D HN 0.502 nan 8.370 nan 0.000 0.447 432 W N 0.532 121.815 121.300 -0.028 0.000 2.331 432 W HA -0.157 4.503 4.660 -0.000 0.000 0.291 432 W C 2.447 178.933 176.519 -0.054 0.000 1.214 432 W CA 0.377 57.705 57.345 -0.029 0.000 1.228 432 W CB -0.234 29.223 29.460 -0.005 0.000 1.135 432 W HN 0.003 nan 8.180 nan 0.000 0.537 433 M N -0.305 119.370 119.600 0.126 0.000 2.229 433 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 433 M C 1.611 177.901 176.300 -0.016 0.000 1.063 433 M CA 1.365 56.700 55.300 0.058 0.000 1.114 433 M CB -1.379 31.249 32.600 0.047 0.000 1.387 433 M HN 0.101 nan 8.290 nan 0.000 0.420 434 N N 0.480 119.107 118.700 -0.121 0.000 2.207 434 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 434 N C 1.574 177.033 175.510 -0.085 0.000 1.020 434 N CA 0.977 53.947 53.050 -0.134 0.000 0.858 434 N CB -0.028 38.322 38.487 -0.228 0.000 0.991 434 N HN 0.417 nan 8.380 nan 0.000 0.427 435 K N 0.963 121.303 120.400 -0.099 0.000 2.103 435 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 435 K C 2.101 178.717 176.600 0.027 0.000 1.048 435 K CA 0.780 57.023 56.287 -0.072 0.000 0.930 435 K CB -0.142 32.257 32.500 -0.168 0.000 0.716 435 K HN 0.160 nan 8.250 nan 0.000 0.444 436 L N 0.857 122.127 121.223 0.079 0.000 2.093 436 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 436 L C 2.766 179.651 176.870 0.026 0.000 1.085 436 L CA 0.772 55.654 54.840 0.070 0.000 0.755 436 L CB -0.369 41.739 42.059 0.082 0.000 0.904 436 L HN 0.228 nan 8.230 nan 0.000 0.435 437 Q N 0.578 120.384 119.800 0.010 0.000 2.096 437 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 437 Q C 2.286 178.282 176.000 -0.005 0.000 0.982 437 Q CA 1.767 57.569 55.803 -0.000 0.000 0.850 437 Q CB -0.298 28.434 28.738 -0.011 0.000 0.901 437 Q HN 0.512 nan 8.270 nan 0.000 0.422 438 L N -0.243 120.971 121.223 -0.014 0.000 2.017 438 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 438 L C 2.494 179.358 176.870 -0.010 0.000 1.073 438 L CA 0.992 55.822 54.840 -0.018 0.000 0.745 438 L CB -0.512 41.527 42.059 -0.032 0.000 0.894 438 L HN 0.207 nan 8.230 nan 0.000 0.432 439 I N -0.488 120.078 120.570 -0.006 0.000 2.113 439 I HA -0.307 3.863 4.170 -0.000 0.000 0.238 439 I C 2.780 178.891 176.117 -0.010 0.000 1.070 439 I CA 1.255 62.547 61.300 -0.014 0.000 1.332 439 I CB -0.494 37.499 38.000 -0.012 0.000 1.044 439 I HN 0.247 nan 8.210 nan 0.000 0.402 440 K N 1.415 121.813 120.400 -0.003 0.000 2.032 440 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 440 K C 2.067 178.672 176.600 0.009 0.000 1.048 440 K CA 1.891 58.178 56.287 0.001 0.000 0.927 440 K CB -0.693 31.810 32.500 0.004 0.000 0.712 440 K HN 0.428 nan 8.250 nan 0.000 0.441 441 G N 0.957 109.761 108.800 0.006 0.000 2.514 441 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 441 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 441 G C 1.338 176.247 174.900 0.014 0.000 1.198 441 G CA 1.273 46.378 45.100 0.008 0.000 0.780 441 G HN 0.409 nan 8.290 nan 0.000 0.565 442 N N -0.087 118.621 118.700 0.014 0.000 2.396 442 N HA 0.069 4.809 4.740 -0.000 0.000 0.180 442 N C 1.984 177.530 175.510 0.060 0.000 1.028 442 N CA 0.119 53.183 53.050 0.024 0.000 0.893 442 N CB -0.085 38.413 38.487 0.019 0.000 0.967 442 N HN 0.217 nan 8.380 nan 0.000 0.440 443 L N -0.072 121.187 121.223 0.059 0.000 2.141 443 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 443 L C 1.523 178.471 176.870 0.130 0.000 1.094 443 L CA 1.226 56.127 54.840 0.102 0.000 0.763 443 L CB -0.209 41.865 42.059 0.026 0.000 0.908 443 L HN 0.186 nan 8.230 nan 0.000 0.437 444 S N -0.195 115.548 115.700 0.071 0.000 2.377 444 S HA -0.055 4.415 4.470 -0.000 0.000 0.223 444 S C 1.643 176.274 174.600 0.052 0.000 1.030 444 S CA 0.334 58.570 58.200 0.060 0.000 0.970 444 S CB -0.062 63.158 63.200 0.032 0.000 0.830 444 S HN 0.283 nan 8.310 nan 0.000 0.473 445 L N 1.861 123.103 121.223 0.031 0.000 2.633 445 L HA 0.082 4.422 4.340 -0.000 0.000 0.235 445 L C 0.477 177.323 176.870 -0.040 0.000 1.163 445 L CA 1.314 56.153 54.840 -0.002 0.000 0.859 445 L CB -1.575 40.478 42.059 -0.010 0.000 0.973 445 L HN 0.470 nan 8.230 nan 0.000 0.451 446 Q N -0.627 119.171 119.800 -0.004 0.000 2.494 446 Q HA -0.256 4.084 4.340 -0.000 0.000 0.272 446 Q C 0.236 175.932 176.000 -0.506 0.000 1.145 446 Q CA 0.672 56.348 55.803 -0.212 0.000 0.943 446 Q CB -1.603 26.986 28.738 -0.248 0.000 1.338 446 Q HN 0.407 nan 8.270 nan 0.000 0.492 447 K N 0.251 120.553 120.400 -0.163 0.000 2.997 447 K HA 0.169 4.489 4.320 -0.000 0.000 0.249 447 K C 0.493 177.133 176.600 0.066 0.000 1.284 447 K CA -0.240 55.983 56.287 -0.108 0.000 1.245 447 K CB -0.014 32.466 32.500 -0.033 0.000 1.670 447 K HN 0.288 nan 8.250 nan 0.000 0.385 448 Y N 0.373 120.716 120.300 0.073 0.000 2.062 448 Y HA -0.382 4.168 4.550 -0.000 0.000 0.276 448 Y C 1.642 177.702 175.900 0.268 0.000 1.189 448 Y CA 0.405 58.592 58.100 0.145 0.000 1.130 448 Y CB -0.139 38.436 38.460 0.191 0.000 0.959 448 Y HN 0.368 nan 8.280 nan 0.000 0.499 449 D N -0.040 120.564 120.400 0.340 0.000 2.158 449 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 449 D C 2.087 178.527 176.300 0.234 0.000 0.995 449 D CA 1.255 55.415 54.000 0.266 0.000 0.846 449 D CB -0.360 40.507 40.800 0.112 0.000 0.941 449 D HN 0.165 nan 8.370 nan 0.000 0.456 450 R N 0.829 121.421 120.500 0.153 0.000 2.090 450 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 450 R C 2.048 178.403 176.300 0.091 0.000 1.110 450 R CA 0.655 56.811 56.100 0.095 0.000 0.973 450 R CB -0.704 29.623 30.300 0.046 0.000 0.869 450 R HN 0.037 nan 8.270 nan 0.000 0.440 451 V N 0.426 120.393 119.914 0.088 0.000 2.295 451 V HA -0.218 3.901 4.120 -0.000 0.000 0.246 451 V C 1.970 178.032 176.094 -0.053 0.000 1.049 451 V CA 1.993 64.276 62.300 -0.028 0.000 1.024 451 V CB -0.627 31.118 31.823 -0.129 0.000 0.648 451 V HN 0.187 nan 8.190 nan 0.000 0.447 452 F N 0.460 120.436 119.950 0.044 0.000 2.161 452 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 452 F C 2.488 178.301 175.800 0.021 0.000 1.089 452 F CA 1.700 59.718 58.000 0.030 0.000 1.282 452 F CB -0.494 38.523 39.000 0.029 0.000 1.010 452 F HN 0.198 nan 8.300 nan 0.000 0.485 453 E N 0.156 120.477 120.200 0.202 0.000 2.038 453 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 453 E C 2.242 178.878 176.600 0.060 0.000 1.000 453 E CA 1.782 58.245 56.400 0.106 0.000 0.803 453 E CB -0.356 29.388 29.700 0.073 0.000 0.750 453 E HN 0.461 nan 8.360 nan 0.000 0.448 454 M N 0.483 120.106 119.600 0.038 0.000 2.065 454 M HA -0.185 4.295 4.480 -0.000 0.000 0.259 454 M C 2.493 178.803 176.300 0.016 0.000 1.069 454 M CA 1.489 56.794 55.300 0.008 0.000 1.110 454 M CB -0.555 32.041 32.600 -0.007 0.000 1.328 454 M HN 0.099 nan 8.290 nan 0.000 0.405 455 I N 0.139 120.723 120.570 0.023 0.000 2.194 455 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 455 I C 2.557 178.710 176.117 0.060 0.000 1.093 455 I CA 1.232 62.556 61.300 0.040 0.000 1.355 455 I CB -0.586 37.421 38.000 0.012 0.000 1.046 455 I HN 0.320 nan 8.210 nan 0.000 0.413 456 E N 0.833 121.074 120.200 0.067 0.000 2.077 456 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 456 E C 2.034 178.652 176.600 0.031 0.000 0.989 456 E CA 1.185 57.619 56.400 0.057 0.000 0.800 456 E CB -0.240 29.498 29.700 0.063 0.000 0.746 456 E HN 0.572 nan 8.360 nan 0.000 0.452 457 E N 0.267 120.477 120.200 0.016 0.000 2.085 457 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 457 E C 2.198 178.789 176.600 -0.015 0.000 0.994 457 E CA 1.228 57.622 56.400 -0.009 0.000 0.801 457 E CB -0.206 29.477 29.700 -0.028 0.000 0.743 457 E HN 0.246 nan 8.360 nan 0.000 0.453 458 M N 0.385 119.982 119.600 -0.004 0.000 2.117 458 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 458 M C 2.457 178.796 176.300 0.065 0.000 1.065 458 M CA 1.126 56.428 55.300 0.004 0.000 1.114 458 M CB -0.265 32.374 32.600 0.064 0.000 1.361 458 M HN -0.000 nan 8.290 nan 0.000 0.408 459 V N 0.790 120.748 119.914 0.073 0.000 2.343 459 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 459 V C 2.218 178.323 176.094 0.020 0.000 1.051 459 V CA 1.781 64.120 62.300 0.065 0.000 1.036 459 V CB -0.539 31.315 31.823 0.051 0.000 0.654 459 V HN 0.431 nan 8.190 nan 0.000 0.451 460 I N -0.212 120.357 120.570 -0.001 0.000 2.163 460 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 460 I C 2.352 178.455 176.117 -0.023 0.000 1.081 460 I CA 1.572 62.850 61.300 -0.035 0.000 1.353 460 I CB -0.598 37.403 38.000 0.001 0.000 1.054 460 I HN 0.307 nan 8.210 nan 0.000 0.407 461 D N 1.252 121.649 120.400 -0.006 0.000 2.133 461 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 461 D C 2.212 178.501 176.300 -0.018 0.000 0.997 461 D CA 1.742 55.718 54.000 -0.039 0.000 0.840 461 D CB -0.133 40.599 40.800 -0.113 0.000 0.947 461 D HN 0.391 nan 8.370 nan 0.000 0.452 462 A N 1.169 124.004 122.820 0.024 0.000 1.877 462 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 462 A C 2.114 179.723 177.584 0.042 0.000 1.186 462 A CA 1.482 53.566 52.037 0.080 0.000 0.620 462 A CB -0.378 18.702 19.000 0.135 0.000 0.822 462 A HN 0.137 nan 8.150 nan 0.000 0.443 463 K N -1.039 119.337 120.400 -0.040 0.000 2.044 463 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 463 K C 1.978 178.512 176.600 -0.109 0.000 1.049 463 K CA 1.669 57.886 56.287 -0.117 0.000 0.927 463 K CB -0.394 31.957 32.500 -0.249 0.000 0.713 463 K HN 0.616 nan 8.250 nan 0.000 0.443 464 H N 0.271 119.363 119.070 0.038 0.000 2.457 464 H HA -0.081 4.475 4.556 -0.000 0.000 0.294 464 H C 1.973 177.418 175.328 0.195 0.000 1.064 464 H CA 0.990 57.086 56.048 0.081 0.000 1.330 464 H CB 0.112 29.871 29.762 -0.004 0.000 1.395 464 H HN 0.408 nan 8.280 nan 0.000 0.541 465 E N 1.002 121.351 120.200 0.248 0.000 2.072 465 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 465 E C 2.239 178.978 176.600 0.232 0.000 0.985 465 E CA 1.451 58.038 56.400 0.311 0.000 0.801 465 E CB 0.295 30.119 29.700 0.207 0.000 0.750 465 E HN 0.447 nan 8.360 nan 0.000 0.452 466 S N 0.352 116.146 115.700 0.156 0.000 2.395 466 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 466 S C 1.831 176.500 174.600 0.116 0.000 1.027 466 S CA 0.415 58.685 58.200 0.118 0.000 0.965 466 S CB -0.109 63.139 63.200 0.080 0.000 0.812 466 S HN 0.134 nan 8.310 nan 0.000 0.482 467 K N 1.082 121.559 120.400 0.128 0.000 2.032 467 K HA -0.029 4.291 4.320 -0.000 0.000 0.209 467 K C 2.173 178.859 176.600 0.143 0.000 1.048 467 K CA 1.365 57.731 56.287 0.131 0.000 0.927 467 K CB -0.724 31.873 32.500 0.163 0.000 0.712 467 K HN 0.368 nan 8.250 nan 0.000 0.441 468 L N 1.585 122.924 121.223 0.192 0.000 2.079 468 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 468 L C 1.810 178.726 176.870 0.076 0.000 1.081 468 L CA 1.775 56.697 54.840 0.136 0.000 0.752 468 L CB -0.336 41.820 42.059 0.162 0.000 0.896 468 L HN -0.009 nan 8.230 nan 0.000 0.433 469 S N -0.199 115.559 115.700 0.096 0.000 2.561 469 S HA 0.062 4.532 4.470 -0.000 0.000 0.225 469 S C 1.067 175.706 174.600 0.064 0.000 0.977 469 S CA 0.485 58.730 58.200 0.075 0.000 0.926 469 S CB -0.411 62.844 63.200 0.091 0.000 0.769 469 S HN 0.526 nan 8.310 nan 0.000 0.533 470 N N 0.912 119.653 118.700 0.068 0.000 2.282 470 N HA 0.310 5.050 4.740 -0.000 0.000 0.240 470 N C 0.159 175.703 175.510 0.056 0.000 1.182 470 N CA 0.080 53.164 53.050 0.058 0.000 0.874 470 N CB 0.541 39.063 38.487 0.059 0.000 1.126 470 N HN 0.352 nan 8.380 nan 0.000 0.516 471 L N 0.081 121.337 121.223 0.055 0.000 2.667 471 L HA 0.229 4.569 4.340 -0.000 0.000 0.232 471 L C 0.433 177.329 176.870 0.043 0.000 1.138 471 L CA -0.064 54.810 54.840 0.057 0.000 0.921 471 L CB 0.041 42.139 42.059 0.065 0.000 1.180 471 L HN -0.142 nan 8.230 nan 0.000 0.487 472 K N 0.549 120.970 120.400 0.035 0.000 3.160 472 K HA -0.198 4.122 4.320 -0.000 0.000 0.280 472 K C 0.602 177.220 176.600 0.030 0.000 1.154 472 K CA 1.131 57.434 56.287 0.026 0.000 0.822 472 K CB -2.048 30.461 32.500 0.014 0.000 1.239 472 K HN 0.347 nan 8.250 nan 0.000 0.489 473 T N 0.209 114.783 114.554 0.032 0.000 3.427 473 T HA 0.288 4.638 4.350 -0.000 0.000 0.306 473 T C -1.181 173.536 174.700 0.029 0.000 1.733 473 T CA -1.498 60.624 62.100 0.038 0.000 1.599 473 T CB 0.811 69.691 68.868 0.021 0.000 0.964 473 T HN -0.063 nan 8.240 nan 0.000 0.701 474 P HA -0.188 nan 4.420 nan 0.000 0.214 474 P C 0.866 178.155 177.300 -0.018 0.000 1.163 474 P CA 1.602 64.693 63.100 -0.016 0.000 0.889 474 P CB 0.068 31.713 31.700 -0.092 0.000 0.790 475 H N -0.853 118.236 119.070 0.033 0.000 2.387 475 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 475 H C 2.093 177.453 175.328 0.054 0.000 1.099 475 H CA 1.346 57.420 56.048 0.042 0.000 1.315 475 H CB -0.929 28.840 29.762 0.012 0.000 1.380 475 H HN 0.058 nan 8.280 nan 0.000 0.513 476 L N 0.491 121.754 121.223 0.068 0.000 2.005 476 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 476 L C 2.429 179.133 176.870 -0.277 0.000 1.072 476 L CA 1.816 56.555 54.840 -0.168 0.000 0.744 476 L CB -1.109 40.777 42.059 -0.288 0.000 0.895 476 L HN 0.233 nan 8.230 nan 0.000 0.433 477 A N -0.704 122.007 122.820 -0.181 0.000 1.927 477 A HA -0.327 3.993 4.320 -0.000 0.000 0.220 477 A C 2.324 179.904 177.584 -0.006 0.000 1.185 477 A CA 2.269 54.223 52.037 -0.137 0.000 0.639 477 A CB -1.401 17.580 19.000 -0.032 0.000 0.820 477 A HN 0.604 nan 8.150 nan 0.000 0.451 478 F N 1.192 121.118 119.950 -0.040 0.000 2.134 478 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 478 F C 1.673 177.524 175.800 0.084 0.000 1.097 478 F CA 2.098 60.119 58.000 0.035 0.000 1.264 478 F CB -0.311 38.707 39.000 0.030 0.000 1.001 478 F HN 0.270 nan 8.300 nan 0.000 0.479 479 D N -0.135 120.490 120.400 0.374 0.000 2.117 479 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 479 D C 2.336 178.848 176.300 0.353 0.000 0.987 479 D CA 1.676 55.916 54.000 0.400 0.000 0.829 479 D CB -0.612 40.460 40.800 0.454 0.000 0.961 479 D HN 0.375 nan 8.370 nan 0.000 0.460 480 F N 0.188 120.091 119.950 -0.078 0.000 2.128 480 F HA -0.025 4.502 4.527 -0.000 0.000 0.295 480 F C 2.217 177.811 175.800 -0.343 0.000 1.100 480 F CA 0.121 57.935 58.000 -0.310 0.000 1.260 480 F CB -0.119 38.446 39.000 -0.724 0.000 1.009 480 F HN -0.097 nan 8.300 nan 0.000 0.476 481 L N 0.025 121.165 121.223 -0.139 0.000 2.127 481 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 481 L C 2.338 178.803 176.870 -0.676 0.000 1.089 481 L CA 1.897 56.579 54.840 -0.262 0.000 0.757 481 L CB -0.908 41.056 42.059 -0.159 0.000 0.899 481 L HN 0.282 nan 8.230 nan 0.000 0.434 482 T N -4.965 109.282 114.554 -0.512 0.000 3.040 482 T HA -0.007 4.343 4.350 -0.000 0.000 0.250 482 T C 1.481 175.998 174.700 -0.305 0.000 1.058 482 T CA -0.300 61.524 62.100 -0.460 0.000 0.988 482 T CB -0.269 68.461 68.868 -0.229 0.000 0.993 482 T HN 0.122 nan 8.240 nan 0.000 0.519 483 F N 3.746 123.437 119.950 -0.433 0.000 2.043 483 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 483 F C 1.785 177.292 175.800 -0.487 0.000 1.118 483 F CA 1.969 59.675 58.000 -0.491 0.000 1.202 483 F CB -0.727 37.875 39.000 -0.664 0.000 0.965 483 F HN 0.204 nan 8.300 nan 0.000 0.482 484 N N -1.198 117.362 118.700 -0.232 0.000 2.585 484 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 484 N C 1.122 176.544 175.510 -0.147 0.000 1.102 484 N CA 0.564 53.486 53.050 -0.213 0.000 0.920 484 N CB -0.232 38.111 38.487 -0.239 0.000 0.963 484 N HN 0.376 nan 8.380 nan 0.000 0.447 485 W N 1.520 122.705 121.300 -0.191 0.000 2.737 485 W HA 0.185 4.845 4.660 0.000 0.000 0.262 485 W C 0.769 177.165 176.519 -0.204 0.000 1.282 485 W CA -0.166 56.980 57.345 -0.333 0.000 1.386 485 W CB -0.098 29.191 29.460 -0.285 0.000 1.099 485 W HN -0.087 nan 8.180 nan 0.000 0.621 486 K N 0.098 120.546 120.400 0.079 0.000 2.109 486 K HA 0.326 4.646 4.320 -0.000 0.000 0.243 486 K C 0.207 176.822 176.600 0.025 0.000 1.006 486 K CA -0.301 56.035 56.287 0.081 0.000 0.917 486 K CB 0.635 33.210 32.500 0.125 0.000 1.081 486 K HN -0.421 nan 8.250 nan 0.000 0.468 487 T N 2.004 116.492 114.554 -0.110 0.000 2.761 487 T HA 0.215 4.565 4.350 -0.000 0.000 0.296 487 T C -0.748 173.609 174.700 -0.572 0.000 0.934 487 T CA -0.187 61.794 62.100 -0.199 0.000 1.091 487 T CB -0.010 68.777 68.868 -0.135 0.000 0.896 487 T HN 0.447 nan 8.240 nan 0.000 0.515 488 H N 0.291 119.106 119.070 -0.425 0.000 3.017 488 H HA 0.304 4.860 4.556 -0.000 0.000 0.346 488 H C -0.531 174.296 175.328 -0.834 0.000 1.286 488 H CA -1.014 54.473 56.048 -0.935 0.000 1.120 488 H CB 0.816 29.937 29.762 -1.068 0.000 1.860 488 H HN 0.705 nan 8.280 nan 0.000 0.542 489 Y N -0.185 120.218 120.300 0.172 0.000 2.493 489 Y HA 0.406 4.955 4.550 -0.000 0.000 0.275 489 Y C 0.054 176.050 175.900 0.160 0.000 1.183 489 Y CA -0.541 57.637 58.100 0.130 0.000 1.258 489 Y CB -0.181 38.348 38.460 0.114 0.000 1.108 489 Y HN 0.355 nan 8.280 nan 0.000 0.521 490 M N -1.527 118.001 119.600 -0.120 0.000 2.578 490 M HA 0.656 5.136 4.480 -0.000 0.000 0.276 490 M C -1.242 175.015 176.300 -0.071 0.000 1.245 490 M CA -0.954 54.379 55.300 0.055 0.000 0.871 490 M CB 2.115 34.902 32.600 0.312 0.000 1.722 490 M HN -0.202 nan 8.290 nan 0.000 0.473 491 T N 2.340 116.777 114.554 -0.195 0.000 2.829 491 T HA 0.666 5.016 4.350 -0.000 0.000 0.282 491 T C -0.978 173.335 174.700 -0.645 0.000 0.990 491 T CA -0.647 61.255 62.100 -0.330 0.000 1.028 491 T CB 1.493 70.184 68.868 -0.295 0.000 0.951 491 T HN 0.617 nan 8.240 nan 0.000 0.460 492 L N 2.828 123.650 121.223 -0.667 0.000 2.295 492 L HA 0.666 5.006 4.340 -0.000 0.000 0.285 492 L C -0.181 176.348 176.870 -0.569 0.000 1.035 492 L CA -0.281 54.048 54.840 -0.852 0.000 0.806 492 L CB 1.082 42.276 42.059 -1.442 0.000 1.214 492 L HN 0.766 nan 8.230 nan 0.000 0.426 493 E N 3.805 123.719 120.200 -0.477 0.000 2.293 493 E HA 0.560 4.910 4.350 -0.000 0.000 0.270 493 E C -1.968 174.479 176.600 -0.255 0.000 0.879 493 E CA -0.704 55.498 56.400 -0.330 0.000 0.756 493 E CB 1.647 31.263 29.700 -0.140 0.000 1.208 493 E HN 0.590 nan 8.360 nan 0.000 0.428 494 Y N 0.078 120.234 120.300 -0.240 0.000 2.588 494 Y HA 0.671 5.221 4.550 -0.000 0.000 0.343 494 Y C -1.114 174.676 175.900 -0.183 0.000 1.065 494 Y CA -1.031 56.951 58.100 -0.197 0.000 1.038 494 Y CB 1.403 39.768 38.460 -0.159 0.000 1.297 494 Y HN 0.417 nan 8.280 nan 0.000 0.467 495 E N 0.931 121.098 120.200 -0.055 0.000 2.383 495 E HA 0.647 4.997 4.350 -0.000 0.000 0.275 495 E C -1.855 174.717 176.600 -0.046 0.000 0.918 495 E CA -1.348 54.807 56.400 -0.408 0.000 0.764 495 E CB 3.281 32.592 29.700 -0.648 0.000 1.252 495 E HN 0.449 nan 8.360 nan 0.000 0.449 496 V N 2.697 122.652 119.914 0.067 0.000 2.350 496 V HA 0.288 4.408 4.120 -0.000 0.000 0.285 496 V C -0.785 175.411 176.094 0.170 0.000 1.014 496 V CA -0.616 61.797 62.300 0.188 0.000 0.831 496 V CB 0.711 32.689 31.823 0.259 0.000 1.000 496 V HN 0.460 nan 8.190 nan 0.000 0.433 497 L N 5.347 126.631 121.223 0.102 0.000 2.257 497 L HA 0.916 5.256 4.340 -0.000 0.000 0.290 497 L C 0.743 177.672 176.870 0.098 0.000 1.044 497 L CA 0.207 55.097 54.840 0.084 0.000 0.810 497 L CB 1.054 43.121 42.059 0.013 0.000 1.193 497 L HN 0.871 nan 8.230 nan 0.000 0.425 498 G N 1.763 110.621 108.800 0.097 0.000 2.497 498 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 498 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 498 G C -0.978 173.975 174.900 0.087 0.000 1.288 498 G CA -1.071 44.081 45.100 0.087 0.000 0.899 498 G HN 0.414 nan 8.290 nan 0.000 0.608 499 E N -0.545 119.699 120.200 0.073 0.000 2.422 499 E HA 0.339 4.689 4.350 -0.000 0.000 0.260 499 E C 0.944 177.589 176.600 0.076 0.000 1.108 499 E CA -0.265 56.175 56.400 0.066 0.000 0.943 499 E CB 0.716 30.449 29.700 0.054 0.000 0.961 499 E HN 0.429 nan 8.360 nan 0.000 0.443 500 I N 1.485 122.097 120.570 0.070 0.000 2.993 500 I HA -0.009 4.161 4.170 -0.000 0.000 0.286 500 I C 0.872 177.031 176.117 0.071 0.000 1.215 500 I CA 0.945 62.289 61.300 0.074 0.000 1.393 500 I CB 0.037 38.076 38.000 0.063 0.000 1.371 500 I HN 0.342 nan 8.210 nan 0.000 0.602 501 K N 2.299 122.745 120.400 0.077 0.000 2.555 501 K HA 0.219 4.539 4.320 -0.000 0.000 0.279 501 K C -1.311 175.329 176.600 0.068 0.000 0.986 501 K CA -0.711 55.622 56.287 0.076 0.000 0.880 501 K CB 1.485 34.045 32.500 0.100 0.000 1.474 501 K HN 0.542 nan 8.250 nan 0.000 0.433 502 D N 3.780 124.210 120.400 0.050 0.000 2.619 502 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 502 D C 0.466 176.766 176.300 0.000 0.000 1.133 502 D CA -0.038 53.974 54.000 0.020 0.000 1.017 502 D CB -0.039 40.761 40.800 -0.000 0.000 1.077 502 D HN 0.445 nan 8.370 nan 0.000 0.503 503 L N 1.467 122.721 121.223 0.051 0.000 2.693 503 L HA -0.026 4.314 4.340 -0.000 0.000 0.242 503 L C 2.291 179.117 176.870 -0.074 0.000 1.157 503 L CA -0.152 54.740 54.840 0.086 0.000 0.929 503 L CB -0.347 41.888 42.059 0.294 0.000 1.103 503 L HN 0.179 nan 8.230 nan 0.000 0.430 504 S N 1.266 116.907 115.700 -0.098 0.000 2.392 504 S HA -0.302 4.168 4.470 -0.000 0.000 0.232 504 S C 2.193 176.683 174.600 -0.183 0.000 1.041 504 S CA 1.617 59.764 58.200 -0.090 0.000 1.026 504 S CB 0.028 63.190 63.200 -0.064 0.000 0.845 504 S HN 0.574 nan 8.310 nan 0.000 0.465 505 A N -0.563 122.014 122.820 -0.404 0.000 2.131 505 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 505 A C 1.308 178.640 177.584 -0.419 0.000 1.158 505 A CA 1.486 53.227 52.037 -0.495 0.000 0.665 505 A CB -0.635 17.933 19.000 -0.720 0.000 0.795 505 A HN 0.812 nan 8.150 nan 0.000 0.460 506 Y N -2.134 118.175 120.300 0.015 0.000 2.500 506 Y HA 0.165 4.715 4.550 0.000 0.000 0.246 506 Y C 1.512 177.415 175.900 0.006 0.000 1.146 506 Y CA -0.897 57.210 58.100 0.012 0.000 1.230 506 Y CB -0.335 38.134 38.460 0.015 0.000 1.214 506 Y HN 0.215 nan 8.280 nan 0.000 0.526 507 D N 0.833 121.292 120.400 0.097 0.000 2.137 507 D HA -0.203 4.437 4.640 -0.000 0.000 0.189 507 D C 1.928 178.260 176.300 0.053 0.000 0.998 507 D CA 1.859 55.906 54.000 0.079 0.000 0.839 507 D CB 0.239 41.092 40.800 0.089 0.000 0.962 507 D HN 0.157 nan 8.370 nan 0.000 0.446 508 Q N 0.281 120.085 119.800 0.005 0.000 2.112 508 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 508 Q C 2.207 178.218 176.000 0.018 0.000 0.987 508 Q CA 1.126 56.903 55.803 -0.043 0.000 0.858 508 Q CB -0.389 28.300 28.738 -0.081 0.000 0.905 508 Q HN 0.429 nan 8.270 nan 0.000 0.420 509 K N 0.409 120.846 120.400 0.062 0.000 1.985 509 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 509 K C 2.317 178.967 176.600 0.084 0.000 1.047 509 K CA 0.979 57.319 56.287 0.087 0.000 0.932 509 K CB -0.183 32.391 32.500 0.123 0.000 0.716 509 K HN 0.097 nan 8.250 nan 0.000 0.439 510 L N 0.642 121.910 121.223 0.076 0.000 1.990 510 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 510 L C 2.674 179.559 176.870 0.025 0.000 1.072 510 L CA 1.488 56.350 54.840 0.037 0.000 0.755 510 L CB -0.704 41.367 42.059 0.019 0.000 0.889 510 L HN 0.348 nan 8.230 nan 0.000 0.432 511 A N 0.134 122.974 122.820 0.033 0.000 1.884 511 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 511 A C 2.405 180.047 177.584 0.096 0.000 1.197 511 A CA 2.473 54.551 52.037 0.068 0.000 0.637 511 A CB -0.674 18.378 19.000 0.088 0.000 0.827 511 A HN 0.389 nan 8.150 nan 0.000 0.450 512 K N -0.911 119.539 120.400 0.085 0.000 2.032 512 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 512 K C 1.965 178.634 176.600 0.115 0.000 1.048 512 K CA 1.682 58.035 56.287 0.109 0.000 0.927 512 K CB -0.336 32.228 32.500 0.107 0.000 0.712 512 K HN 0.342 nan 8.250 nan 0.000 0.441 513 L N 1.028 122.303 121.223 0.087 0.000 1.970 513 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 513 L C 2.307 179.088 176.870 -0.148 0.000 1.071 513 L CA 1.844 56.673 54.840 -0.020 0.000 0.751 513 L CB -0.604 41.450 42.059 -0.008 0.000 0.889 513 L HN 0.244 nan 8.230 nan 0.000 0.432 514 M N -0.697 118.811 119.600 -0.153 0.000 2.159 514 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 514 M C 2.347 178.359 176.300 -0.481 0.000 1.063 514 M CA 1.548 56.561 55.300 -0.479 0.000 1.110 514 M CB -0.344 32.069 32.600 -0.312 0.000 1.374 514 M HN 0.148 nan 8.290 nan 0.000 0.411 515 R N -0.601 119.918 120.500 0.032 0.000 2.091 515 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 515 R C 2.265 178.711 176.300 0.243 0.000 1.136 515 R CA 1.184 57.460 56.100 0.293 0.000 0.959 515 R CB -0.395 30.061 30.300 0.259 0.000 0.856 515 R HN 0.140 nan 8.270 nan 0.000 0.437 516 K N 1.212 121.675 120.400 0.105 0.000 1.985 516 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 516 K C 2.004 178.693 176.600 0.148 0.000 1.047 516 K CA 1.623 57.977 56.287 0.112 0.000 0.932 516 K CB -0.525 31.947 32.500 -0.047 0.000 0.716 516 K HN 0.123 nan 8.250 nan 0.000 0.439 517 L N 0.202 121.431 121.223 0.009 0.000 1.990 517 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 517 L C 2.542 179.694 176.870 0.469 0.000 1.072 517 L CA 1.607 56.553 54.840 0.177 0.000 0.755 517 L CB -0.677 41.390 42.059 0.013 0.000 0.889 517 L HN 0.051 nan 8.230 nan 0.000 0.432 518 F N -0.416 119.780 119.950 0.410 0.000 2.120 518 F HA -0.287 4.240 4.527 -0.000 0.000 0.300 518 F C 2.706 178.818 175.800 0.519 0.000 1.095 518 F CA 1.844 60.144 58.000 0.499 0.000 1.249 518 F CB -1.298 38.040 39.000 0.563 0.000 0.995 518 F HN 0.207 nan 8.300 nan 0.000 0.480 519 H N 0.072 119.440 119.070 0.496 0.000 2.352 519 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 519 H C 2.073 177.470 175.328 0.114 0.000 1.097 519 H CA 1.943 58.157 56.048 0.277 0.000 1.311 519 H CB -0.420 29.454 29.762 0.186 0.000 1.377 519 H HN 0.227 nan 8.280 nan 0.000 0.504 520 L N -1.044 120.184 121.223 0.009 0.000 1.994 520 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 520 L C 2.278 178.903 176.870 -0.409 0.000 1.071 520 L CA 1.415 56.071 54.840 -0.306 0.000 0.745 520 L CB -0.661 41.227 42.059 -0.284 0.000 0.892 520 L HN 0.242 nan 8.230 nan 0.000 0.431 521 F N 0.759 120.643 119.950 -0.110 0.000 2.154 521 F HA -0.305 4.222 4.527 -0.000 0.000 0.301 521 F C 2.350 177.930 175.800 -0.366 0.000 1.087 521 F CA 1.914 59.890 58.000 -0.040 0.000 1.274 521 F CB -0.502 38.632 39.000 0.223 0.000 1.009 521 F HN 0.264 nan 8.300 nan 0.000 0.485 522 D N 0.285 120.384 120.400 -0.501 0.000 2.116 522 D HA -0.267 4.373 4.640 -0.000 0.000 0.193 522 D C 2.012 177.783 176.300 -0.883 0.000 0.998 522 D CA 2.066 55.088 54.000 -1.630 0.000 0.836 522 D CB -0.332 39.982 40.800 -0.809 0.000 0.951 522 D HN 0.531 nan 8.370 nan 0.000 0.449 523 Q N -0.879 118.572 119.800 -0.580 0.000 2.389 523 Q HA 0.205 4.545 4.340 -0.000 0.000 0.204 523 Q C 1.936 177.752 176.000 -0.306 0.000 0.944 523 Q CA 0.831 56.392 55.803 -0.403 0.000 0.908 523 Q CB 0.153 28.655 28.738 -0.393 0.000 1.002 523 Q HN 0.305 nan 8.270 nan 0.000 0.493 524 A N 1.893 124.513 122.820 -0.333 0.000 1.911 524 A HA 0.163 4.483 4.320 -0.000 0.000 0.212 524 A C 1.302 178.926 177.584 0.067 0.000 1.189 524 A CA 0.515 52.454 52.037 -0.162 0.000 0.639 524 A CB -0.483 18.323 19.000 -0.324 0.000 0.839 524 A HN 0.328 nan 8.150 nan 0.000 0.449 525 V N -0.385 119.533 119.914 0.007 0.000 2.963 525 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 525 V C 0.503 176.634 176.094 0.062 0.000 1.077 525 V CA -0.239 62.083 62.300 0.037 0.000 1.124 525 V CB 0.753 32.671 31.823 0.158 0.000 0.987 525 V HN 0.497 nan 8.190 nan 0.000 0.487 526 S N 2.941 118.686 115.700 0.075 0.000 2.632 526 S HA 0.476 4.945 4.470 -0.000 0.000 0.267 526 S C 0.655 175.313 174.600 0.096 0.000 1.276 526 S CA -0.378 57.870 58.200 0.079 0.000 0.998 526 S CB 1.277 64.524 63.200 0.078 0.000 0.953 526 S HN 0.824 nan 8.310 nan 0.000 0.547 527 R N 0.516 121.065 120.500 0.082 0.000 2.365 527 R HA 0.224 4.564 4.340 -0.000 0.000 0.223 527 R C 1.688 178.027 176.300 0.065 0.000 0.899 527 R CA 0.734 56.888 56.100 0.090 0.000 1.059 527 R CB 0.017 30.366 30.300 0.083 0.000 1.086 527 R HN 0.886 nan 8.270 nan 0.000 0.522 528 E N -0.147 120.085 120.200 0.054 0.000 2.447 528 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 528 E C -0.142 176.477 176.600 0.032 0.000 1.028 528 E CA 0.155 56.579 56.400 0.040 0.000 0.876 528 E CB 0.279 30.003 29.700 0.039 0.000 0.885 528 E HN 0.083 nan 8.360 nan 0.000 0.500 529 S N 0.589 116.311 115.700 0.036 0.000 2.654 529 S HA 0.229 4.699 4.470 -0.000 0.000 0.283 529 S C -0.137 174.460 174.600 -0.006 0.000 1.180 529 S CA -0.925 57.281 58.200 0.010 0.000 1.021 529 S CB 1.883 65.090 63.200 0.012 0.000 1.018 529 S HN 0.209 nan 8.310 nan 0.000 0.532 530 E N 1.611 121.778 120.200 -0.055 0.000 1.963 530 E HA 0.136 4.486 4.350 -0.000 0.000 0.274 530 E C -0.907 175.608 176.600 -0.141 0.000 1.061 530 E CA -0.566 55.793 56.400 -0.068 0.000 0.847 530 E CB -0.007 29.649 29.700 -0.073 0.000 1.083 530 E HN 0.514 nan 8.360 nan 0.000 0.402 531 N N 3.169 121.828 118.700 -0.069 0.000 2.479 531 N HA 0.186 4.926 4.740 -0.000 0.000 0.285 531 N C -0.751 174.685 175.510 -0.123 0.000 1.075 531 N CA -0.190 52.788 53.050 -0.120 0.000 0.967 531 N CB 1.008 39.643 38.487 0.246 0.000 1.137 531 N HN 0.495 nan 8.380 nan 0.000 0.472 532 H N 1.348 120.145 119.070 -0.454 0.000 2.771 532 H HA 0.459 5.015 4.556 -0.000 0.000 0.361 532 H C -1.533 173.607 175.328 -0.314 0.000 1.108 532 H CA -0.719 55.150 56.048 -0.299 0.000 1.201 532 H CB 1.776 31.398 29.762 -0.234 0.000 1.681 532 H HN 0.371 nan 8.280 nan 0.000 0.534 533 L N 4.234 125.232 121.223 -0.375 0.000 2.381 533 L HA 0.419 4.759 4.340 -0.000 0.000 0.274 533 L C -0.955 175.758 176.870 -0.260 0.000 0.988 533 L CA -0.159 54.571 54.840 -0.184 0.000 0.824 533 L CB 1.934 43.862 42.059 -0.218 0.000 1.263 533 L HN 0.556 nan 8.230 nan 0.000 0.410 534 T N 4.487 118.985 114.554 -0.093 0.000 2.779 534 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 534 T C -0.695 173.951 174.700 -0.089 0.000 0.987 534 T CA -0.409 61.633 62.100 -0.097 0.000 0.966 534 T CB 1.525 70.377 68.868 -0.027 0.000 0.933 534 T HN 0.363 nan 8.240 nan 0.000 0.442 535 V N 3.091 122.938 119.914 -0.112 0.000 2.459 535 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 535 V C -0.150 175.975 176.094 0.052 0.000 1.029 535 V CA -0.665 61.615 62.300 -0.033 0.000 0.874 535 V CB 1.966 33.718 31.823 -0.118 0.000 0.985 535 V HN 0.971 nan 8.190 nan 0.000 0.438 536 S N 5.268 121.036 115.700 0.113 0.000 2.500 536 S HA 0.765 5.235 4.470 -0.000 0.000 0.301 536 S C -0.888 173.848 174.600 0.227 0.000 1.092 536 S CA -0.543 57.718 58.200 0.101 0.000 1.030 536 S CB 1.555 64.724 63.200 -0.053 0.000 1.031 536 S HN 0.435 nan 8.310 nan 0.000 0.483 537 L N 2.840 124.178 121.223 0.192 0.000 2.287 537 L HA 0.517 4.857 4.340 -0.000 0.000 0.287 537 L C 0.152 177.128 176.870 0.176 0.000 1.022 537 L CA -0.047 54.911 54.840 0.197 0.000 0.814 537 L CB 1.219 43.380 42.059 0.170 0.000 1.217 537 L HN 0.615 nan 8.230 nan 0.000 0.420 538 Q N 0.839 120.769 119.800 0.217 0.000 2.325 538 Q HA 0.339 4.679 4.340 -0.000 0.000 0.262 538 Q C 0.407 176.501 176.000 0.157 0.000 0.968 538 Q CA -0.105 55.814 55.803 0.194 0.000 0.877 538 Q CB 1.361 30.277 28.738 0.297 0.000 1.253 538 Q HN 0.850 nan 8.270 nan 0.000 0.448 539 T N -0.565 114.072 114.554 0.138 0.000 3.023 539 T HA 0.055 4.405 4.350 -0.000 0.000 0.249 539 T C 0.653 175.431 174.700 0.130 0.000 1.050 539 T CA 0.242 62.419 62.100 0.127 0.000 1.088 539 T CB 0.126 69.064 68.868 0.117 0.000 0.946 539 T HN 0.433 nan 8.240 nan 0.000 0.480 540 D N 1.273 121.751 120.400 0.129 0.000 2.371 540 D HA 0.089 4.729 4.640 -0.000 0.000 0.234 540 D C 0.203 176.587 176.300 0.139 0.000 1.049 540 D CA 0.216 54.283 54.000 0.112 0.000 0.907 540 D CB -0.563 40.292 40.800 0.093 0.000 0.891 540 D HN 0.547 nan 8.370 nan 0.000 0.531 541 H N 0.425 119.535 119.070 0.066 0.000 2.683 541 H HA 0.095 4.651 4.556 -0.000 0.000 0.339 541 H C -1.224 174.131 175.328 0.044 0.000 1.081 541 H CA -1.429 54.655 56.048 0.060 0.000 1.432 541 H CB 1.254 31.056 29.762 0.067 0.000 1.462 541 H HN -0.102 nan 8.280 nan 0.000 0.557 542 P HA -0.073 nan 4.420 nan 0.000 0.220 542 P C 0.109 177.241 177.300 -0.280 0.000 1.152 542 P CA 0.957 63.864 63.100 -0.321 0.000 0.812 542 P CB 0.752 32.280 31.700 -0.287 0.000 0.792 543 D N -1.005 119.121 120.400 -0.457 0.000 2.262 543 D HA 0.045 4.685 4.640 -0.000 0.000 0.212 543 D C 0.975 177.331 176.300 0.093 0.000 0.964 543 D CA 0.774 54.722 54.000 -0.086 0.000 0.875 543 D CB 0.068 40.888 40.800 0.033 0.000 0.996 543 D HN 0.104 nan 8.370 nan 0.000 0.497 544 R N 0.822 121.505 120.500 0.304 0.000 2.732 544 R HA 0.313 4.653 4.340 -0.000 0.000 0.278 544 R C 1.035 177.412 176.300 0.128 0.000 0.976 544 R CA -0.498 55.721 56.100 0.197 0.000 0.963 544 R CB 1.158 31.558 30.300 0.167 0.000 1.150 544 R HN -0.053 nan 8.270 nan 0.000 0.478 545 Q N 0.570 120.397 119.800 0.045 0.000 2.167 545 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 545 Q C 0.236 176.245 176.000 0.015 0.000 0.970 545 Q CA 1.140 56.966 55.803 0.038 0.000 0.855 545 Q CB 0.354 29.100 28.738 0.013 0.000 0.911 545 Q HN 0.309 nan 8.270 nan 0.000 0.438 546 L N -0.181 121.011 121.223 -0.052 0.000 2.666 546 L HA 0.388 4.728 4.340 -0.000 0.000 0.259 546 L C -1.824 174.994 176.870 -0.086 0.000 0.919 546 L CA -0.261 54.549 54.840 -0.049 0.000 0.927 546 L CB 1.197 43.181 42.059 -0.125 0.000 1.423 546 L HN -0.068 nan 8.230 nan 0.000 0.426 547 I N 5.229 125.769 120.570 -0.048 0.000 2.530 547 I HA 0.528 4.698 4.170 -0.000 0.000 0.297 547 I C -0.350 175.700 176.117 -0.112 0.000 1.011 547 I CA -0.895 60.303 61.300 -0.169 0.000 1.107 547 I CB 2.093 39.912 38.000 -0.302 0.000 1.285 547 I HN 0.553 nan 8.210 nan 0.000 0.436 548 L N 3.346 124.430 121.223 -0.232 0.000 2.385 548 L HA 0.646 4.986 4.340 -0.000 0.000 0.273 548 L C -1.623 175.123 176.870 -0.208 0.000 0.990 548 L CA -0.778 54.021 54.840 -0.067 0.000 0.821 548 L CB 1.330 43.400 42.059 0.017 0.000 1.279 548 L HN 0.421 nan 8.230 nan 0.000 0.412 549 Y N 3.218 123.507 120.300 -0.018 0.000 2.377 549 Y HA 0.714 5.264 4.550 -0.000 0.000 0.339 549 Y C -0.667 175.212 175.900 -0.034 0.000 1.011 549 Y CA -1.007 57.073 58.100 -0.033 0.000 1.093 549 Y CB 2.190 40.628 38.460 -0.036 0.000 1.201 549 Y HN 0.381 nan 8.280 nan 0.000 0.455 550 L N 3.429 124.708 121.223 0.093 0.000 2.372 550 L HA 0.294 4.634 4.340 -0.000 0.000 0.273 550 L C -0.967 175.939 176.870 0.061 0.000 0.989 550 L CA -0.517 54.345 54.840 0.036 0.000 0.841 550 L CB 1.417 43.473 42.059 -0.006 0.000 1.225 550 L HN 0.601 nan 8.230 nan 0.000 0.414 551 D N 2.964 123.405 120.400 0.069 0.000 2.472 551 D HA 0.243 4.883 4.640 -0.000 0.000 0.234 551 D C -0.835 175.554 176.300 0.148 0.000 1.088 551 D CA -0.254 53.803 54.000 0.095 0.000 0.882 551 D CB 0.414 41.242 40.800 0.046 0.000 1.037 551 D HN 0.162 nan 8.370 nan 0.000 0.520 552 F N 3.555 123.563 119.950 0.096 0.000 2.377 552 F HA 0.554 5.081 4.527 -0.000 0.000 0.328 552 F C -0.812 175.134 175.800 0.242 0.000 1.094 552 F CA -0.465 57.629 58.000 0.157 0.000 1.093 552 F CB 1.165 40.374 39.000 0.349 0.000 1.214 552 F HN 0.484 nan 8.300 nan 0.000 0.518 553 H N 3.157 121.607 119.070 -1.033 0.000 3.179 553 H HA 0.572 5.128 4.556 -0.000 0.000 0.331 553 H C -0.594 174.178 175.328 -0.927 0.000 1.013 553 H CA -0.310 55.349 56.048 -0.649 0.000 1.430 553 H CB 1.029 30.613 29.762 -0.297 0.000 1.895 553 H HN 0.824 nan 8.280 nan 0.000 0.468 554 G N 2.577 110.825 108.800 -0.920 0.000 3.019 554 G HA2 0.589 4.549 3.960 -0.000 0.000 0.125 554 G HA3 0.589 4.549 3.960 -0.000 0.000 0.125 554 G C -1.254 173.556 174.900 -0.151 0.000 1.193 554 G CA 0.014 44.724 45.100 -0.650 0.000 1.432 554 G HN 1.270 nan 8.290 nan 0.000 0.687 555 A N -0.869 121.894 122.820 -0.094 0.000 2.540 555 A HA 0.754 5.074 4.320 -0.000 0.000 0.297 555 A C -1.692 175.804 177.584 -0.148 0.000 1.056 555 A CA -0.559 51.487 52.037 0.015 0.000 0.700 555 A CB 0.759 19.832 19.000 0.122 0.000 1.280 555 A HN 0.741 nan 8.150 nan 0.000 0.398 556 F N 0.753 120.821 119.950 0.197 0.000 2.440 556 F HA 0.670 5.197 4.527 -0.000 0.000 0.328 556 F C 1.217 177.063 175.800 0.076 0.000 1.070 556 F CA 0.360 58.438 58.000 0.131 0.000 1.011 556 F CB 2.299 41.364 39.000 0.109 0.000 1.226 556 F HN 0.700 nan 8.300 nan 0.000 0.491 557 A N -0.012 122.947 122.820 0.231 0.000 2.226 557 A HA 0.184 4.504 4.320 -0.000 0.000 0.207 557 A C 0.103 177.739 177.584 0.087 0.000 1.293 557 A CA 0.334 52.444 52.037 0.121 0.000 0.968 557 A CB 0.270 19.312 19.000 0.071 0.000 1.044 557 A HN 0.657 nan 8.150 nan 0.000 0.493 558 D N -0.335 120.123 120.400 0.097 0.000 2.978 558 D HA 0.119 4.759 4.640 -0.000 0.000 0.268 558 D C -2.294 174.008 176.300 0.004 0.000 1.252 558 D CA -0.745 53.267 54.000 0.020 0.000 0.771 558 D CB 0.920 41.696 40.800 -0.041 0.000 1.361 558 D HN 0.071 nan 8.370 nan 0.000 0.558 559 P HA -0.167 nan 4.420 nan 0.000 0.222 559 P C 1.365 178.680 177.300 0.026 0.000 1.142 559 P CA 0.779 63.879 63.100 -0.000 0.000 0.788 559 P CB 0.064 31.653 31.700 -0.185 0.000 0.767 560 S N 0.547 116.225 115.700 -0.038 0.000 2.440 560 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 560 S C 2.224 176.756 174.600 -0.114 0.000 1.010 560 S CA 1.097 59.263 58.200 -0.056 0.000 0.972 560 S CB -1.345 61.822 63.200 -0.055 0.000 0.774 560 S HN 0.202 nan 8.310 nan 0.000 0.501 561 A N 1.092 123.774 122.820 -0.229 0.000 2.032 561 A HA -0.016 4.304 4.320 -0.000 0.000 0.221 561 A C 1.757 179.085 177.584 -0.427 0.000 1.165 561 A CA 1.497 53.303 52.037 -0.384 0.000 0.645 561 A CB -0.931 17.710 19.000 -0.598 0.000 0.807 561 A HN 0.573 nan 8.150 nan 0.000 0.453 562 F N 0.132 119.987 119.950 -0.160 0.000 2.473 562 F HA -0.001 4.526 4.527 0.000 0.000 0.294 562 F C 1.903 177.558 175.800 -0.242 0.000 1.103 562 F CA 0.579 58.467 58.000 -0.186 0.000 1.442 562 F CB -0.306 38.612 39.000 -0.136 0.000 1.097 562 F HN 0.143 nan 8.300 nan 0.000 0.547 563 D N 0.743 121.130 120.400 -0.023 0.000 2.192 563 D HA -0.269 4.371 4.640 -0.000 0.000 0.189 563 D C 1.854 178.095 176.300 -0.098 0.000 1.007 563 D CA 1.874 55.827 54.000 -0.077 0.000 0.859 563 D CB -0.554 40.210 40.800 -0.060 0.000 0.936 563 D HN 0.273 nan 8.370 nan 0.000 0.447 564 D N 0.082 120.436 120.400 -0.076 0.000 2.088 564 D HA -0.136 4.504 4.640 -0.000 0.000 0.191 564 D C 2.301 178.563 176.300 -0.064 0.000 0.992 564 D CA 0.793 54.758 54.000 -0.058 0.000 0.831 564 D CB -0.114 40.665 40.800 -0.035 0.000 0.973 564 D HN 0.109 nan 8.370 nan 0.000 0.447 565 I N 0.942 121.479 120.570 -0.055 0.000 2.185 565 I HA -0.252 3.918 4.170 -0.000 0.000 0.246 565 I C 2.563 178.572 176.117 -0.180 0.000 1.088 565 I CA 1.008 62.282 61.300 -0.043 0.000 1.347 565 I CB -0.540 37.445 38.000 -0.026 0.000 1.041 565 I HN -0.064 nan 8.210 nan 0.000 0.415 566 R N 0.073 120.368 120.500 -0.342 0.000 2.091 566 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 566 R C 2.365 178.526 176.300 -0.233 0.000 1.136 566 R CA 1.705 57.520 56.100 -0.475 0.000 0.959 566 R CB -0.211 29.808 30.300 -0.469 0.000 0.856 566 R HN 0.520 nan 8.270 nan 0.000 0.437 567 Q N -0.650 119.062 119.800 -0.147 0.000 2.134 567 Q HA -0.002 4.338 4.340 -0.000 0.000 0.195 567 Q C 0.472 176.437 176.000 -0.059 0.000 0.958 567 Q CA 0.931 56.681 55.803 -0.089 0.000 0.840 567 Q CB 0.413 29.109 28.738 -0.069 0.000 0.918 567 Q HN 0.370 nan 8.270 nan 0.000 0.467 568 N N 0.353 119.025 118.700 -0.045 0.000 2.276 568 N HA 0.113 4.853 4.740 -0.000 0.000 0.212 568 N C 0.571 176.080 175.510 -0.002 0.000 1.127 568 N CA 0.753 53.788 53.050 -0.023 0.000 0.834 568 N CB 0.851 39.326 38.487 -0.020 0.000 1.014 568 N HN 0.335 nan 8.380 nan 0.000 0.491 569 G N 1.330 110.131 108.800 0.001 0.000 2.578 569 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.284 569 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.284 569 G C -0.960 174.037 174.900 0.161 0.000 1.283 569 G CA 0.055 45.187 45.100 0.053 0.000 0.944 569 G HN 0.407 nan 8.290 nan 0.000 0.558 570 Y N 1.383 121.677 120.300 -0.009 0.000 2.358 570 Y HA 0.447 4.997 4.550 -0.000 0.000 0.324 570 Y C 0.910 176.811 175.900 0.002 0.000 1.123 570 Y CA 0.367 58.468 58.100 0.002 0.000 1.067 570 Y CB 0.785 39.258 38.460 0.021 0.000 1.230 570 Y HN 1.105 nan 8.280 nan 0.000 0.429 571 E N 1.367 121.399 120.200 -0.280 0.000 3.599 571 E HA -0.396 3.954 4.350 -0.000 0.000 0.411 571 E C -0.239 176.335 176.600 -0.043 0.000 1.613 571 E CA 1.895 58.185 56.400 -0.184 0.000 1.723 571 E CB -0.317 29.234 29.700 -0.247 0.000 1.589 571 E HN 0.718 nan 8.360 nan 0.000 0.417 572 D N 0.756 121.151 120.400 -0.009 0.000 2.336 572 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 572 D C -0.186 176.136 176.300 0.036 0.000 1.120 572 D CA 0.328 54.337 54.000 0.015 0.000 0.839 572 D CB 0.122 40.931 40.800 0.015 0.000 0.932 572 D HN 0.167 nan 8.370 nan 0.000 0.509 573 V N -0.903 119.054 119.914 0.072 0.000 2.617 573 V HA 0.381 4.501 4.120 -0.000 0.000 0.298 573 V C -0.054 176.070 176.094 0.049 0.000 1.048 573 V CA -0.906 61.434 62.300 0.067 0.000 0.964 573 V CB 2.183 34.077 31.823 0.119 0.000 1.004 573 V HN -0.225 nan 8.190 nan 0.000 0.466 574 D N 3.494 123.902 120.400 0.014 0.000 2.412 574 D HA 0.247 4.887 4.640 -0.000 0.000 0.224 574 D C -0.218 176.083 176.300 0.001 0.000 1.093 574 D CA -0.428 53.575 54.000 0.006 0.000 0.850 574 D CB 1.130 41.923 40.800 -0.012 0.000 1.046 574 D HN 0.784 nan 8.370 nan 0.000 0.507 575 I N 4.988 125.575 120.570 0.028 0.000 2.227 575 I HA 0.043 4.213 4.170 -0.000 0.000 0.297 575 I C 1.065 177.199 176.117 0.028 0.000 1.173 575 I CA -0.301 61.026 61.300 0.044 0.000 1.356 575 I CB 0.141 38.196 38.000 0.092 0.000 1.485 575 I HN 0.471 nan 8.210 nan 0.000 0.604 576 M N 4.926 124.518 119.600 -0.012 0.000 2.358 576 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 576 M C 0.968 177.270 176.300 0.004 0.000 1.064 576 M CA 1.342 56.631 55.300 -0.019 0.000 1.093 576 M CB -0.200 32.362 32.600 -0.063 0.000 1.401 576 M HN 0.494 nan 8.290 nan 0.000 0.440 577 R N -0.712 119.804 120.500 0.026 0.000 2.634 577 R HA 0.325 4.665 4.340 -0.000 0.000 0.263 577 R C -2.155 174.224 176.300 0.131 0.000 1.060 577 R CA -0.515 55.617 56.100 0.054 0.000 0.898 577 R CB 1.565 31.871 30.300 0.010 0.000 1.253 577 R HN 0.024 nan 8.270 nan 0.000 0.461 578 F N 3.448 123.368 119.950 -0.050 0.000 2.883 578 F HA 0.268 4.795 4.527 -0.000 0.000 0.383 578 F C -0.905 174.837 175.800 -0.098 0.000 1.342 578 F CA -0.508 57.446 58.000 -0.076 0.000 1.150 578 F CB 0.686 39.636 39.000 -0.082 0.000 2.189 578 F HN 0.385 nan 8.300 nan 0.000 0.593 579 E N 3.955 124.171 120.200 0.025 0.000 2.366 579 E HA 0.411 4.761 4.350 -0.000 0.000 0.266 579 E C -0.210 176.350 176.600 -0.067 0.000 1.051 579 E CA -0.337 56.069 56.400 0.010 0.000 0.884 579 E CB 2.616 32.316 29.700 -0.000 0.000 1.006 579 E HN 0.633 nan 8.360 nan 0.000 0.417 580 I N 0.088 120.623 120.570 -0.058 0.000 2.563 580 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 580 I C -0.092 175.967 176.117 -0.097 0.000 1.123 580 I CA -0.343 60.869 61.300 -0.146 0.000 1.059 580 I CB 1.700 39.494 38.000 -0.343 0.000 1.229 580 I HN 0.578 nan 8.210 nan 0.000 0.442 581 T N 2.188 116.736 114.554 -0.010 0.000 3.070 581 T HA 0.262 4.612 4.350 -0.000 0.000 0.295 581 T C 1.380 176.099 174.700 0.033 0.000 1.221 581 T CA 0.503 62.617 62.100 0.024 0.000 0.926 581 T CB 0.750 69.667 68.868 0.081 0.000 2.158 581 T HN 0.724 nan 8.240 nan 0.000 0.573 582 S N -0.206 115.516 115.700 0.037 0.000 2.395 582 S HA -0.042 4.428 4.470 -0.000 0.000 0.225 582 S C 1.423 175.996 174.600 -0.044 0.000 1.027 582 S CA 1.108 59.259 58.200 -0.082 0.000 0.965 582 S CB -0.790 62.258 63.200 -0.253 0.000 0.812 582 S HN 0.852 nan 8.310 nan 0.000 0.482 583 H N -0.270 119.014 119.070 0.356 0.000 3.360 583 H HA 0.507 5.063 4.556 -0.000 0.000 0.262 583 H C 0.130 175.738 175.328 0.467 0.000 1.149 583 H CA -0.381 55.887 56.048 0.367 0.000 1.181 583 H CB 0.644 30.537 29.762 0.218 0.000 1.564 583 H HN 0.389 nan 8.280 nan 0.000 0.565 584 E N 0.310 120.873 120.200 0.606 0.000 2.355 584 E HA 0.541 4.891 4.350 -0.000 0.000 0.261 584 E C -1.106 175.820 176.600 0.544 0.000 0.943 584 E CA -1.078 55.648 56.400 0.543 0.000 0.806 584 E CB 3.164 33.050 29.700 0.309 0.000 1.286 584 E HN 0.071 nan 8.360 nan 0.000 0.424 585 C N 1.500 121.078 119.300 0.463 0.000 2.891 585 C HA 0.567 5.027 4.460 -0.000 0.000 0.342 585 C C -1.799 173.243 174.990 0.087 0.000 1.126 585 C CA -0.487 58.641 59.018 0.183 0.000 1.322 585 C CB 0.339 28.186 27.740 0.178 0.000 1.763 585 C HN 0.705 nan 8.230 nan 0.000 0.491 586 L N 7.050 128.218 121.223 -0.092 0.000 2.404 586 L HA 0.689 5.029 4.340 -0.000 0.000 0.272 586 L C -1.093 175.641 176.870 -0.227 0.000 0.980 586 L CA -0.467 54.329 54.840 -0.075 0.000 0.836 586 L CB 1.201 43.255 42.059 -0.008 0.000 1.238 586 L HN 0.731 nan 8.230 nan 0.000 0.408 587 I N 3.824 124.255 120.570 -0.231 0.000 2.493 587 I HA 0.428 4.598 4.170 -0.000 0.000 0.298 587 I C -0.500 175.538 176.117 -0.131 0.000 0.998 587 I CA -0.505 60.618 61.300 -0.296 0.000 1.137 587 I CB 2.249 40.024 38.000 -0.375 0.000 1.310 587 I HN 0.564 nan 8.210 nan 0.000 0.445 588 E N 6.509 126.637 120.200 -0.121 0.000 2.241 588 E HA 0.593 4.943 4.350 -0.000 0.000 0.263 588 E C -1.591 174.895 176.600 -0.190 0.000 0.882 588 E CA -0.484 55.779 56.400 -0.230 0.000 0.769 588 E CB 1.814 31.389 29.700 -0.208 0.000 1.185 588 E HN 0.479 nan 8.360 nan 0.000 0.415 589 I N 3.220 123.640 120.570 -0.250 0.000 2.466 589 I HA 0.484 4.654 4.170 -0.000 0.000 0.289 589 I C 0.282 176.279 176.117 -0.199 0.000 1.026 589 I CA -0.902 60.304 61.300 -0.157 0.000 1.078 589 I CB 2.139 40.085 38.000 -0.089 0.000 1.249 589 I HN 0.549 nan 8.210 nan 0.000 0.429 590 G N 6.564 115.276 108.800 -0.146 0.000 2.400 590 G HA2 0.782 4.742 3.960 -0.000 0.000 0.333 590 G HA3 0.782 4.742 3.960 -0.000 0.000 0.333 590 G C -1.065 173.769 174.900 -0.111 0.000 1.143 590 G CA -0.498 44.516 45.100 -0.143 0.000 0.914 590 G HN 0.431 nan 8.290 nan 0.000 0.480 591 L N 1.845 122.983 121.223 -0.142 0.000 2.381 591 L HA 0.439 4.779 4.340 -0.000 0.000 0.274 591 L C -0.672 176.089 176.870 -0.182 0.000 0.988 591 L CA -0.665 54.062 54.840 -0.188 0.000 0.824 591 L CB 2.051 43.910 42.059 -0.333 0.000 1.263 591 L HN 0.576 nan 8.230 nan 0.000 0.410 592 D N 0.000 120.334 120.400 -0.110 0.000 6.856 592 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 592 D CA 0.000 53.979 54.000 -0.036 0.000 0.868 592 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 592 D HN 0.000 nan 8.370 nan 0.000 0.683