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 1x75_1_A DATA FIRST_RESID 363 DATA SEQUENCE TRRTIFELRK ARDRAHILEA LAVALANIDP IIELIRHAPT PAEAKTALVA DATA SEQUENCE NPWQLXNVAA MLEXXXDDAA RPEWLEPEFG VRDGLYYLTE QQAQAILDLR DATA SEQUENCE LQKLTGLEHE KLLDEYKELL DQIAELLRIL GS 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 363 T HA 0.000 nan 4.350 nan 0.000 0.228 363 T C 0.000 174.723 174.700 0.039 0.000 1.109 363 T CA 0.000 62.117 62.100 0.028 0.000 1.349 363 T CB 0.000 68.881 68.868 0.022 0.000 0.612 364 R N 1.928 122.447 120.500 0.032 0.000 2.075 364 R HA 0.106 4.446 4.340 0.001 0.000 0.232 364 R C 2.332 178.674 176.300 0.070 0.000 1.126 364 R CA 2.284 58.406 56.100 0.036 0.000 0.963 364 R CB -1.346 28.957 30.300 0.005 0.000 0.858 364 R HN 0.260 nan 8.270 nan 0.000 0.435 365 R N 0.214 120.754 120.500 0.065 0.000 2.070 365 R HA -0.123 4.218 4.340 0.001 0.000 0.233 365 R C 2.752 179.147 176.300 0.158 0.000 1.137 365 R CA 2.506 58.676 56.100 0.116 0.000 0.945 365 R CB -1.473 28.875 30.300 0.080 0.000 0.845 365 R HN 0.759 nan 8.270 nan 0.000 0.430 366 T N 1.528 116.140 114.554 0.097 0.000 2.624 366 T HA -0.179 4.171 4.350 0.001 0.000 0.268 366 T C 1.915 176.667 174.700 0.086 0.000 1.041 366 T CA 2.207 64.353 62.100 0.076 0.000 1.159 366 T CB -0.458 68.439 68.868 0.048 0.000 0.863 366 T HN 0.422 nan 8.240 nan 0.000 0.434 367 I N 0.070 120.699 120.570 0.098 0.000 2.264 367 I HA -0.168 4.003 4.170 0.001 0.000 0.248 367 I C 2.181 178.387 176.117 0.148 0.000 1.111 367 I CA 1.373 62.734 61.300 0.101 0.000 1.382 367 I CB -0.443 37.616 38.000 0.098 0.000 1.060 367 I HN 0.133 nan 8.210 nan 0.000 0.418 368 F N 2.245 122.210 119.950 0.024 0.000 2.075 368 F HA -0.199 4.328 4.527 0.000 0.000 0.297 368 F C 2.568 178.387 175.800 0.032 0.000 1.113 368 F CA 1.645 59.663 58.000 0.030 0.000 1.218 368 F CB -0.398 38.616 39.000 0.024 0.000 0.984 368 F HN 0.001 nan 8.300 nan 0.000 0.472 369 E N 0.330 120.525 120.200 -0.007 0.000 2.171 369 E HA -0.248 4.102 4.350 0.001 0.000 0.197 369 E C 2.226 178.757 176.600 -0.115 0.000 0.997 369 E CA 1.335 57.667 56.400 -0.114 0.000 0.810 369 E CB -0.888 28.815 29.700 0.004 0.000 0.738 369 E HN 0.425 nan 8.360 nan 0.000 0.467 370 L N 0.877 122.068 121.223 -0.052 0.000 2.072 370 L HA -0.131 4.209 4.340 0.001 0.000 0.205 370 L C 2.711 179.548 176.870 -0.055 0.000 1.079 370 L CA 2.415 57.231 54.840 -0.040 0.000 0.752 370 L CB -0.643 41.411 42.059 -0.008 0.000 0.906 370 L HN 0.026 nan 8.230 nan 0.000 0.436 371 R N -0.290 120.174 120.500 -0.061 0.000 2.075 371 R HA -0.112 4.228 4.340 0.001 0.000 0.232 371 R C 2.317 178.554 176.300 -0.105 0.000 1.126 371 R CA 1.803 57.883 56.100 -0.033 0.000 0.963 371 R CB -1.613 28.704 30.300 0.028 0.000 0.858 371 R HN 0.417 nan 8.270 nan 0.000 0.435 372 K N -0.160 120.055 120.400 -0.307 0.000 2.057 372 K HA 0.079 4.399 4.320 0.001 0.000 0.207 372 K C 2.702 179.223 176.600 -0.131 0.000 1.049 372 K CA 1.170 57.267 56.287 -0.316 0.000 0.931 372 K CB -0.883 31.299 32.500 -0.529 0.000 0.714 372 K HN 0.752 nan 8.250 nan 0.000 0.440 373 A N 1.094 123.848 122.820 -0.110 0.000 1.841 373 A HA -0.149 4.172 4.320 0.001 0.000 0.214 373 A C 2.297 179.876 177.584 -0.008 0.000 1.195 373 A CA 1.930 53.936 52.037 -0.051 0.000 0.611 373 A CB -0.576 18.392 19.000 -0.054 0.000 0.835 373 A HN 0.346 nan 8.150 nan 0.000 0.443 374 R N 0.341 120.835 120.500 -0.010 0.000 2.113 374 R HA -0.172 4.168 4.340 0.001 0.000 0.244 374 R C 1.729 178.075 176.300 0.077 0.000 1.142 374 R CA 2.114 58.217 56.100 0.005 0.000 0.953 374 R CB -0.770 29.504 30.300 -0.044 0.000 0.860 374 R HN 0.609 nan 8.270 nan 0.000 0.438 375 D N -0.794 119.680 120.400 0.122 0.000 2.104 375 D HA -0.165 4.476 4.640 0.001 0.000 0.194 375 D C 1.906 178.335 176.300 0.215 0.000 0.994 375 D CA 1.309 55.459 54.000 0.250 0.000 0.830 375 D CB -0.122 40.820 40.800 0.237 0.000 0.959 375 D HN 0.048 nan 8.370 nan 0.000 0.452 376 R N 0.874 121.443 120.500 0.116 0.000 2.070 376 R HA -0.003 4.337 4.340 0.001 0.000 0.233 376 R C 1.952 178.321 176.300 0.115 0.000 1.137 376 R CA 1.796 57.948 56.100 0.086 0.000 0.945 376 R CB -0.730 29.593 30.300 0.037 0.000 0.845 376 R HN 0.108 nan 8.270 nan 0.000 0.430 377 A N 0.067 122.966 122.820 0.132 0.000 1.972 377 A HA -0.215 4.106 4.320 0.001 0.000 0.219 377 A C 2.189 179.926 177.584 0.255 0.000 1.169 377 A CA 1.718 53.876 52.037 0.201 0.000 0.635 377 A CB -1.066 18.019 19.000 0.143 0.000 0.810 377 A HN 0.708 nan 8.150 nan 0.000 0.446 378 H N -0.385 118.757 119.070 0.120 0.000 2.319 378 H HA -0.135 4.421 4.556 0.000 0.000 0.299 378 H C 1.720 177.105 175.328 0.094 0.000 1.092 378 H CA 1.743 57.861 56.048 0.116 0.000 1.302 378 H CB 0.010 29.843 29.762 0.118 0.000 1.373 378 H HN 0.368 nan 8.280 nan 0.000 0.497 379 I N 1.108 121.662 120.570 -0.027 0.000 2.439 379 I HA -0.204 3.967 4.170 0.001 0.000 0.251 379 I C 2.591 178.630 176.117 -0.131 0.000 1.139 379 I CA 0.718 61.936 61.300 -0.137 0.000 1.438 379 I CB -0.867 37.103 38.000 -0.049 0.000 1.085 379 I HN 0.348 nan 8.210 nan 0.000 0.427 380 L N 0.146 121.333 121.223 -0.061 0.000 2.291 380 L HA -0.111 4.229 4.340 0.001 0.000 0.214 380 L C 2.414 179.080 176.870 -0.341 0.000 1.120 380 L CA 0.710 55.478 54.840 -0.120 0.000 0.799 380 L CB -0.313 41.764 42.059 0.030 0.000 0.925 380 L HN 0.277 nan 8.230 nan 0.000 0.446 381 E N 0.598 120.605 120.200 -0.321 0.000 2.015 381 E HA -0.205 4.146 4.350 0.001 0.000 0.191 381 E C 2.357 178.628 176.600 -0.549 0.000 0.991 381 E CA 1.170 57.236 56.400 -0.557 0.000 0.802 381 E CB -0.189 29.391 29.700 -0.200 0.000 0.759 381 E HN 0.455 nan 8.360 nan 0.000 0.447 382 A N 1.550 124.118 122.820 -0.419 0.000 1.958 382 A HA -0.209 4.112 4.320 0.001 0.000 0.221 382 A C 2.221 179.583 177.584 -0.370 0.000 1.178 382 A CA 1.373 53.168 52.037 -0.403 0.000 0.642 382 A CB -0.741 18.108 19.000 -0.252 0.000 0.816 382 A HN 0.152 nan 8.150 nan 0.000 0.453 383 L N -1.522 119.505 121.223 -0.326 0.000 2.179 383 L HA -0.065 4.276 4.340 0.001 0.000 0.208 383 L C 2.975 179.653 176.870 -0.320 0.000 1.096 383 L CA 0.775 55.445 54.840 -0.283 0.000 0.779 383 L CB -0.482 41.442 42.059 -0.226 0.000 0.922 383 L HN 0.432 nan 8.230 nan 0.000 0.443 384 A N -0.342 122.233 122.820 -0.408 0.000 1.968 384 A HA -0.070 4.250 4.320 0.001 0.000 0.217 384 A C 2.268 179.664 177.584 -0.314 0.000 1.169 384 A CA 1.129 52.925 52.037 -0.401 0.000 0.638 384 A CB -0.433 18.234 19.000 -0.556 0.000 0.812 384 A HN 0.186 nan 8.150 nan 0.000 0.446 385 V N -0.370 119.311 119.914 -0.387 0.000 2.488 385 V HA -0.127 3.993 4.120 0.001 0.000 0.246 385 V C 2.994 178.898 176.094 -0.316 0.000 1.046 385 V CA 1.526 63.623 62.300 -0.338 0.000 1.053 385 V CB -0.996 30.538 31.823 -0.480 0.000 0.679 385 V HN 0.567 nan 8.190 nan 0.000 0.458 386 A N 0.006 122.609 122.820 -0.361 0.000 1.940 386 A HA -0.147 4.174 4.320 0.001 0.000 0.219 386 A C 2.136 179.579 177.584 -0.235 0.000 1.176 386 A CA 1.710 53.528 52.037 -0.365 0.000 0.631 386 A CB -0.490 18.322 19.000 -0.314 0.000 0.814 386 A HN 0.524 nan 8.150 nan 0.000 0.446 387 L N -1.205 119.928 121.223 -0.150 0.000 2.418 387 L HA 0.011 4.352 4.340 0.001 0.000 0.218 387 L C 2.698 179.579 176.870 0.018 0.000 1.125 387 L CA 0.569 55.404 54.840 -0.009 0.000 0.835 387 L CB -0.276 41.867 42.059 0.140 0.000 0.953 387 L HN 0.403 nan 8.230 nan 0.000 0.454 388 A N 0.757 123.554 122.820 -0.038 0.000 2.167 388 A HA -0.036 4.284 4.320 0.001 0.000 0.214 388 A C 0.736 178.306 177.584 -0.024 0.000 1.151 388 A CA 0.829 52.855 52.037 -0.019 0.000 0.735 388 A CB -0.203 18.779 19.000 -0.031 0.000 0.802 388 A HN 0.603 nan 8.150 nan 0.000 0.467 389 N N -0.124 118.536 118.700 -0.067 0.000 2.639 389 N HA 0.094 4.834 4.740 0.001 0.000 0.265 389 N C 0.531 175.982 175.510 -0.098 0.000 1.689 389 N CA 0.201 53.228 53.050 -0.038 0.000 0.813 389 N CB -0.958 37.568 38.487 0.064 0.000 1.353 389 N HN 0.444 nan 8.380 nan 0.000 0.510 390 I N -2.236 118.283 120.570 -0.086 0.000 2.179 390 I HA -0.182 3.988 4.170 0.001 0.000 0.242 390 I C 1.221 177.308 176.117 -0.050 0.000 1.088 390 I CA 1.179 62.425 61.300 -0.089 0.000 1.357 390 I CB -0.345 37.618 38.000 -0.062 0.000 1.051 390 I HN -0.134 nan 8.210 nan 0.000 0.409 391 D N 2.823 123.211 120.400 -0.020 0.000 2.160 391 D HA -0.192 4.449 4.640 0.001 0.000 0.189 391 D C -0.201 176.110 176.300 0.020 0.000 1.003 391 D CA 2.454 56.455 54.000 0.002 0.000 0.846 391 D CB -2.018 38.788 40.800 0.010 0.000 0.949 391 D HN 0.417 nan 8.370 nan 0.000 0.446 392 P HA -0.076 nan 4.420 nan 0.000 0.218 392 P C 1.938 179.311 177.300 0.121 0.000 1.149 392 P CA 0.813 63.987 63.100 0.123 0.000 0.817 392 P CB 0.032 31.884 31.700 0.254 0.000 0.785 393 I N -0.045 120.518 120.570 -0.012 0.000 2.202 393 I HA -0.177 3.993 4.170 0.001 0.000 0.242 393 I C 2.607 178.714 176.117 -0.016 0.000 1.091 393 I CA 1.214 62.454 61.300 -0.100 0.000 1.368 393 I CB -1.208 36.628 38.000 -0.273 0.000 1.058 393 I HN -0.094 nan 8.210 nan 0.000 0.410 394 I N 1.130 121.690 120.570 -0.017 0.000 2.127 394 I HA -0.303 3.868 4.170 0.001 0.000 0.241 394 I C 2.796 178.946 176.117 0.056 0.000 1.075 394 I CA 1.574 62.881 61.300 0.013 0.000 1.334 394 I CB -1.532 36.474 38.000 0.010 0.000 1.040 394 I HN 0.254 nan 8.210 nan 0.000 0.405 395 E N 1.174 121.400 120.200 0.043 0.000 2.085 395 E HA -0.239 4.111 4.350 0.001 0.000 0.194 395 E C 2.324 178.927 176.600 0.006 0.000 0.994 395 E CA 1.450 57.858 56.400 0.014 0.000 0.801 395 E CB -0.707 28.949 29.700 -0.073 0.000 0.743 395 E HN 0.583 nan 8.360 nan 0.000 0.453 396 L N -0.370 120.878 121.223 0.041 0.000 2.017 396 L HA -0.103 4.238 4.340 0.001 0.000 0.208 396 L C 2.638 179.582 176.870 0.123 0.000 1.073 396 L CA 2.185 57.074 54.840 0.083 0.000 0.745 396 L CB -0.309 41.850 42.059 0.166 0.000 0.894 396 L HN 0.330 nan 8.230 nan 0.000 0.432 397 I N 0.168 120.799 120.570 0.102 0.000 2.202 397 I HA -0.267 3.904 4.170 0.001 0.000 0.242 397 I C 2.496 178.677 176.117 0.107 0.000 1.091 397 I CA 1.462 62.814 61.300 0.087 0.000 1.368 397 I CB -0.413 37.613 38.000 0.044 0.000 1.058 397 I HN 0.379 nan 8.210 nan 0.000 0.410 398 R N -0.028 120.555 120.500 0.139 0.000 2.357 398 R HA -0.103 4.237 4.340 0.001 0.000 0.202 398 R C 1.210 177.562 176.300 0.087 0.000 1.047 398 R CA 1.319 57.486 56.100 0.112 0.000 1.034 398 R CB -0.749 29.614 30.300 0.104 0.000 0.875 398 R HN 0.423 nan 8.270 nan 0.000 0.473 399 H N -0.336 118.748 119.070 0.024 0.000 2.885 399 H HA 0.461 5.018 4.556 0.001 0.000 0.260 399 H C 0.084 175.426 175.328 0.025 0.000 0.985 399 H CA 0.220 56.282 56.048 0.024 0.000 1.210 399 H CB 0.639 30.419 29.762 0.030 0.000 1.466 399 H HN 0.337 nan 8.280 nan 0.000 0.493 400 A N 1.512 124.411 122.820 0.131 0.000 2.409 400 A HA 0.248 4.568 4.320 0.001 0.000 0.262 400 A C -1.325 176.286 177.584 0.046 0.000 1.113 400 A CA -1.023 51.064 52.037 0.083 0.000 0.790 400 A CB 0.374 19.419 19.000 0.075 0.000 1.046 400 A HN 0.128 nan 8.150 nan 0.000 0.496 401 P HA -0.011 nan 4.420 nan 0.000 0.219 401 P C 0.489 177.798 177.300 0.016 0.000 1.150 401 P CA 1.818 64.927 63.100 0.017 0.000 0.814 401 P CB 0.149 31.859 31.700 0.016 0.000 0.787 402 T N -7.830 106.737 114.554 0.022 0.000 2.883 402 T HA 0.403 4.753 4.350 0.001 0.000 0.301 402 T C -2.577 172.137 174.700 0.023 0.000 1.158 402 T CA -2.221 59.891 62.100 0.019 0.000 1.007 402 T CB 1.705 70.583 68.868 0.016 0.000 1.186 402 T HN -0.369 nan 8.240 nan 0.000 0.499 403 P HA -0.087 nan 4.420 nan 0.000 0.213 403 P C 1.850 179.164 177.300 0.023 0.000 1.170 403 P CA 2.168 65.279 63.100 0.018 0.000 0.902 403 P CB -0.334 31.372 31.700 0.010 0.000 0.789 404 A N -0.269 122.564 122.820 0.021 0.000 1.927 404 A HA -0.321 3.999 4.320 0.001 0.000 0.220 404 A C 2.119 179.722 177.584 0.032 0.000 1.185 404 A CA 2.243 54.294 52.037 0.024 0.000 0.639 404 A CB -1.374 17.638 19.000 0.020 0.000 0.820 404 A HN 0.254 nan 8.150 nan 0.000 0.451 405 E N -0.712 119.509 120.200 0.034 0.000 2.072 405 E HA 0.013 4.363 4.350 0.001 0.000 0.190 405 E C 2.352 178.985 176.600 0.055 0.000 0.982 405 E CA 0.766 57.191 56.400 0.043 0.000 0.803 405 E CB -0.284 29.441 29.700 0.041 0.000 0.755 405 E HN 0.623 nan 8.360 nan 0.000 0.453 406 A N 1.639 124.491 122.820 0.054 0.000 1.978 406 A HA -0.247 4.073 4.320 0.001 0.000 0.220 406 A C 2.037 179.664 177.584 0.072 0.000 1.170 406 A CA 1.625 53.702 52.037 0.066 0.000 0.636 406 A CB -0.355 18.677 19.000 0.054 0.000 0.810 406 A HN 0.057 nan 8.150 nan 0.000 0.448 407 K N -0.961 119.473 120.400 0.056 0.000 2.057 407 K HA -0.111 4.209 4.320 0.001 0.000 0.206 407 K C 2.043 178.690 176.600 0.077 0.000 1.050 407 K CA 1.778 58.099 56.287 0.057 0.000 0.935 407 K CB -0.278 32.245 32.500 0.038 0.000 0.715 407 K HN 0.440 nan 8.250 nan 0.000 0.439 408 T N 0.743 115.340 114.554 0.070 0.000 2.674 408 T HA -0.136 4.214 4.350 0.001 0.000 0.265 408 T C 1.861 176.616 174.700 0.092 0.000 1.039 408 T CA 1.377 63.522 62.100 0.075 0.000 1.150 408 T CB -0.399 68.505 68.868 0.059 0.000 0.864 408 T HN 0.404 nan 8.240 nan 0.000 0.427 409 A N 1.208 124.084 122.820 0.093 0.000 1.917 409 A HA -0.095 4.226 4.320 0.001 0.000 0.219 409 A C 2.315 180.002 177.584 0.171 0.000 1.182 409 A CA 1.486 53.588 52.037 0.107 0.000 0.633 409 A CB -1.006 18.060 19.000 0.109 0.000 0.819 409 A HN 0.483 nan 8.150 nan 0.000 0.448 410 L N -0.331 121.020 121.223 0.213 0.000 2.017 410 L HA -0.184 4.156 4.340 0.001 0.000 0.208 410 L C 2.726 179.811 176.870 0.360 0.000 1.073 410 L CA 1.688 56.733 54.840 0.341 0.000 0.745 410 L CB -0.551 41.634 42.059 0.211 0.000 0.894 410 L HN 0.483 nan 8.230 nan 0.000 0.432 411 V N -3.073 116.976 119.914 0.225 0.000 2.591 411 V HA -0.031 4.090 4.120 0.001 0.000 0.249 411 V C 2.535 178.728 176.094 0.165 0.000 1.053 411 V CA 1.146 63.576 62.300 0.216 0.000 1.068 411 V CB -0.850 31.076 31.823 0.171 0.000 0.689 411 V HN 0.276 nan 8.190 nan 0.000 0.462 412 A N 1.891 124.780 122.820 0.114 0.000 1.869 412 A HA -0.118 4.202 4.320 0.001 0.000 0.218 412 A C 1.633 179.206 177.584 -0.018 0.000 1.203 412 A CA 2.343 54.410 52.037 0.050 0.000 0.638 412 A CB -1.715 17.306 19.000 0.034 0.000 0.831 412 A HN 1.153 nan 8.150 nan 0.000 0.450 413 N N 1.132 119.773 118.700 -0.099 0.000 2.400 413 N HA 0.573 5.314 4.740 0.001 0.000 0.288 413 N C -2.393 172.803 175.510 -0.523 0.000 1.024 413 N CA -1.563 51.317 53.050 -0.284 0.000 0.894 413 N CB 0.589 nan 38.487 nan 0.000 1.173 413 N HN 0.411 nan 8.380 nan 0.000 0.487 414 P HA 0.284 nan 4.420 nan 0.000 0.271 414 P C -1.172 175.746 177.300 -0.637 0.000 1.244 414 P CA 0.039 62.947 63.100 -0.321 0.000 0.793 414 P CB 0.543 32.172 31.700 -0.118 0.000 0.984 415 W N -2.490 118.877 121.300 0.112 0.000 2.950 415 W HA 0.530 5.190 4.660 0.001 0.000 0.340 415 W C 0.371 176.943 176.519 0.088 0.000 1.139 415 W CA -0.545 56.852 57.345 0.086 0.000 1.188 415 W CB 0.383 29.888 29.460 0.075 0.000 1.426 415 W HN 0.334 nan 8.180 nan 0.000 0.531 416 Q N 2.669 122.644 119.800 0.293 0.000 2.352 416 Q HA 0.523 4.863 4.340 0.001 0.000 0.260 416 Q C -0.286 175.819 176.000 0.175 0.000 0.976 416 Q CA -0.318 55.594 55.803 0.183 0.000 0.881 416 Q CB 0.195 29.011 28.738 0.130 0.000 1.235 416 Q HN 0.619 nan 8.270 nan 0.000 0.419 420 V N -3.333 116.602 119.914 0.036 0.000 3.649 420 V HA 0.561 4.681 4.120 0.001 0.000 0.275 420 V C 2.192 178.329 176.094 0.072 0.000 1.281 420 V CA 1.699 64.022 62.300 0.039 0.000 1.143 420 V CB -0.529 31.272 31.823 -0.037 0.000 0.892 420 V HN 1.609 nan 8.190 nan 0.000 0.441 421 A N 1.388 124.249 122.820 0.068 0.000 1.877 421 A HA 0.028 4.349 4.320 0.001 0.000 0.216 421 A C 2.513 180.144 177.584 0.078 0.000 1.186 421 A CA 2.391 54.477 52.037 0.081 0.000 0.620 421 A CB -1.046 17.997 19.000 0.071 0.000 0.822 421 A HN 0.950 nan 8.150 nan 0.000 0.443 422 A N -0.429 122.429 122.820 0.064 0.000 1.851 422 A HA -0.222 4.099 4.320 0.001 0.000 0.216 422 A C 2.344 179.966 177.584 0.062 0.000 1.195 422 A CA 2.256 54.326 52.037 0.054 0.000 0.622 422 A CB -0.702 18.325 19.000 0.044 0.000 0.831 422 A HN 0.660 nan 8.150 nan 0.000 0.444 423 M N -0.029 119.619 119.600 0.081 0.000 2.082 423 M HA -0.199 4.282 4.480 0.001 0.000 0.258 423 M C 2.136 178.506 176.300 0.116 0.000 1.069 423 M CA 2.269 57.628 55.300 0.099 0.000 1.102 423 M CB -0.556 32.138 32.600 0.156 0.000 1.336 423 M HN 0.397 nan 8.290 nan 0.000 0.404 424 L N 1.405 122.733 121.223 0.176 0.000 2.757 424 L HA -0.074 4.266 4.340 0.001 0.000 0.243 424 L C 0.963 177.902 176.870 0.115 0.000 1.182 424 L CA 1.552 56.514 54.840 0.204 0.000 0.851 424 L CB -2.799 39.380 42.059 0.199 0.000 0.989 424 L HN 0.650 nan 8.230 nan 0.000 0.457 430 D N 1.300 121.694 120.400 -0.010 0.000 3.008 430 D HA 0.374 5.015 4.640 0.001 0.000 0.312 430 D C 0.461 176.745 176.300 -0.027 0.000 1.361 430 D CA -0.252 53.740 54.000 -0.012 0.000 0.858 430 D CB 0.583 41.375 40.800 -0.015 0.000 1.098 430 D HN 0.402 nan 8.370 nan 0.000 0.482 431 A N -0.528 122.275 122.820 -0.029 0.000 2.456 431 A HA 0.422 4.743 4.320 0.001 0.000 0.237 431 A C 1.679 179.234 177.584 -0.048 0.000 1.217 431 A CA 0.369 52.382 52.037 -0.040 0.000 0.962 431 A CB 0.519 19.498 19.000 -0.035 0.000 1.079 431 A HN 0.214 nan 8.150 nan 0.000 0.536 432 A N 0.737 123.535 122.820 -0.035 0.000 2.238 432 A HA 0.181 4.502 4.320 0.001 0.000 0.208 432 A C 1.152 178.716 177.584 -0.034 0.000 1.177 432 A CA 0.051 52.072 52.037 -0.026 0.000 0.804 432 A CB -0.378 18.617 19.000 -0.008 0.000 0.823 432 A HN 0.598 nan 8.150 nan 0.000 0.482 433 R N 0.112 120.564 120.500 -0.081 0.000 2.349 433 R HA 0.512 4.852 4.340 0.001 0.000 0.299 433 R C -3.105 173.000 176.300 -0.325 0.000 1.027 433 R CA -1.831 54.157 56.100 -0.188 0.000 0.958 433 R CB -0.106 30.099 30.300 -0.160 0.000 1.047 433 R HN -0.106 nan 8.270 nan 0.000 0.468 434 P HA 0.002 nan 4.420 nan 0.000 0.264 434 P C 0.617 177.484 177.300 -0.721 0.000 1.183 434 P CA 0.706 63.279 63.100 -0.878 0.000 0.763 434 P CB 0.798 31.275 31.700 -2.038 0.000 0.807 435 E N 3.632 123.592 120.200 -0.401 0.000 2.265 435 E HA -0.173 4.177 4.350 0.001 0.000 0.196 435 E C 1.248 177.775 176.600 -0.122 0.000 0.996 435 E CA 1.391 57.686 56.400 -0.174 0.000 0.832 435 E CB -1.149 28.540 29.700 -0.019 0.000 0.756 435 E HN 0.793 nan 8.360 nan 0.000 0.491 436 W N -1.172 120.118 121.300 -0.017 0.000 3.197 436 W HA 0.541 5.201 4.660 0.000 0.000 0.274 436 W C 0.864 177.388 176.519 0.009 0.000 1.297 436 W CA 0.008 57.352 57.345 -0.002 0.000 1.662 436 W CB -1.183 28.276 29.460 -0.001 0.000 1.106 436 W HN 0.278 nan 8.180 nan 0.000 0.663 437 L N 2.657 123.560 121.223 -0.534 0.000 2.597 437 L HA 0.235 4.576 4.340 0.001 0.000 0.271 437 L C 0.530 177.410 176.870 0.017 0.000 1.157 437 L CA 0.259 54.889 54.840 -0.350 0.000 0.928 437 L CB -1.053 40.647 42.059 -0.598 0.000 1.216 437 L HN 0.049 nan 8.230 nan 0.000 0.481 438 E N 5.060 125.428 120.200 0.280 0.000 2.458 438 E HA 0.125 4.475 4.350 0.001 0.000 0.264 438 E C -1.051 175.543 176.600 -0.009 0.000 1.097 438 E CA -0.388 56.103 56.400 0.152 0.000 0.973 438 E CB 0.824 30.612 29.700 0.147 0.000 0.963 438 E HN 0.643 nan 8.360 nan 0.000 0.451 439 P HA -0.057 nan 4.420 nan 0.000 0.233 439 P C -0.008 177.172 177.300 -0.200 0.000 1.167 439 P CA 0.601 63.630 63.100 -0.119 0.000 0.770 439 P CB 0.452 32.096 31.700 -0.093 0.000 0.837 440 E N -0.949 119.016 120.200 -0.391 0.000 2.481 440 E HA 0.097 4.447 4.350 0.001 0.000 0.195 440 E C 0.333 176.600 176.600 -0.554 0.000 1.047 440 E CA 0.315 56.401 56.400 -0.524 0.000 0.867 440 E CB -0.558 28.712 29.700 -0.717 0.000 0.858 440 E HN 0.355 nan 8.360 nan 0.000 0.513 441 F N -0.337 119.577 119.950 -0.061 0.000 2.523 441 F HA 0.732 5.259 4.527 0.000 0.000 0.329 441 F C 1.380 177.067 175.800 -0.189 0.000 1.061 441 F CA -0.642 57.302 58.000 -0.093 0.000 0.967 441 F CB 1.456 40.445 39.000 -0.018 0.000 1.218 441 F HN 0.207 nan 8.300 nan 0.000 0.480 442 G N -0.230 108.478 108.800 -0.153 0.000 2.512 442 G HA2 -0.041 3.919 3.960 0.001 0.000 0.210 442 G HA3 -0.041 3.919 3.960 0.001 0.000 0.210 442 G C -1.607 172.984 174.900 -0.515 0.000 1.295 442 G CA -0.844 43.990 45.100 -0.443 0.000 0.934 442 G HN 0.685 nan 8.290 nan 0.000 0.554 443 V N 1.440 121.206 119.914 -0.247 0.000 2.415 443 V HA 0.504 4.625 4.120 0.001 0.000 0.267 443 V C 0.828 176.892 176.094 -0.049 0.000 1.042 443 V CA 0.482 62.744 62.300 -0.063 0.000 1.000 443 V CB 0.536 32.409 31.823 0.084 0.000 1.015 443 V HN 0.598 nan 8.190 nan 0.000 0.478 444 R N 4.000 124.472 120.500 -0.047 0.000 2.547 444 R HA 0.359 4.699 4.340 0.001 0.000 0.280 444 R C -0.983 175.307 176.300 -0.017 0.000 1.630 444 R CA -0.482 55.595 56.100 -0.038 0.000 1.470 444 R CB 0.593 30.856 30.300 -0.063 0.000 1.178 444 R HN 0.772 nan 8.270 nan 0.000 0.591 445 D N 1.157 121.557 120.400 -0.000 0.000 2.892 445 D HA -0.104 4.537 4.640 0.001 0.000 0.224 445 D C 0.762 177.075 176.300 0.023 0.000 1.057 445 D CA 1.245 55.248 54.000 0.007 0.000 0.779 445 D CB -0.987 39.810 40.800 -0.005 0.000 1.069 445 D HN 0.873 nan 8.370 nan 0.000 0.441 446 G N -0.547 108.278 108.800 0.041 0.000 2.189 446 G HA2 -0.318 3.643 3.960 0.001 0.000 0.267 446 G HA3 -0.318 3.643 3.960 0.001 0.000 0.267 446 G C 0.335 175.286 174.900 0.085 0.000 0.975 446 G CA 0.881 46.017 45.100 0.061 0.000 0.644 446 G HN 0.481 nan 8.290 nan 0.000 0.537 447 L N -1.270 120.002 121.223 0.081 0.000 2.341 447 L HA 0.665 5.005 4.340 0.001 0.000 0.267 447 L C -0.325 176.638 176.870 0.155 0.000 1.009 447 L CA -1.431 53.477 54.840 0.113 0.000 0.819 447 L CB 1.898 43.985 42.059 0.047 0.000 1.323 447 L HN 0.072 nan 8.230 nan 0.000 0.425 448 Y N 0.567 120.946 120.300 0.132 0.000 2.330 448 Y HA 0.354 4.904 4.550 0.000 0.000 0.336 448 Y C -0.800 175.224 175.900 0.208 0.000 1.036 448 Y CA -0.244 57.958 58.100 0.169 0.000 1.125 448 Y CB 1.274 39.850 38.460 0.193 0.000 1.194 448 Y HN 0.307 nan 8.280 nan 0.000 0.469 449 Y N 6.431 126.629 120.300 -0.169 0.000 2.402 449 Y HA 0.385 4.935 4.550 0.001 0.000 0.332 449 Y C 0.106 176.108 175.900 0.170 0.000 0.960 449 Y CA -2.120 56.030 58.100 0.083 0.000 1.228 449 Y CB 0.089 38.587 38.460 0.064 0.000 1.120 449 Y HN 0.577 nan 8.280 nan 0.000 0.491 450 L N 3.438 124.883 121.223 0.370 0.000 2.426 450 L HA 0.287 4.627 4.340 0.001 0.000 0.271 450 L C 1.075 178.017 176.870 0.121 0.000 1.169 450 L CA -0.125 54.906 54.840 0.320 0.000 0.836 450 L CB 0.926 43.172 42.059 0.311 0.000 1.112 450 L HN 0.761 nan 8.230 nan 0.000 0.465 451 T N -2.101 112.422 114.554 -0.053 0.000 2.847 451 T HA 0.123 4.473 4.350 0.001 0.000 0.279 451 T C 0.822 175.453 174.700 -0.114 0.000 0.984 451 T CA -0.670 61.221 62.100 -0.350 0.000 0.988 451 T CB 1.448 70.157 68.868 -0.265 0.000 1.040 451 T HN 0.709 nan 8.240 nan 0.000 0.528 452 E N -0.273 119.862 120.200 -0.109 0.000 2.106 452 E HA -0.187 4.164 4.350 0.001 0.000 0.192 452 E C 2.165 178.751 176.600 -0.023 0.000 0.984 452 E CA 0.873 57.259 56.400 -0.022 0.000 0.806 452 E CB -0.033 29.665 29.700 -0.004 0.000 0.750 452 E HN 0.808 nan 8.360 nan 0.000 0.458 453 Q N 0.103 119.884 119.800 -0.032 0.000 2.119 453 Q HA -0.223 4.118 4.340 0.001 0.000 0.201 453 Q C 2.004 177.978 176.000 -0.044 0.000 0.972 453 Q CA 1.380 57.169 55.803 -0.022 0.000 0.847 453 Q CB 0.132 28.875 28.738 0.007 0.000 0.903 453 Q HN 0.367 nan 8.270 nan 0.000 0.433 454 Q N -0.494 119.266 119.800 -0.068 0.000 2.083 454 Q HA -0.075 4.265 4.340 0.001 0.000 0.198 454 Q C 2.083 178.038 176.000 -0.075 0.000 0.969 454 Q CA 1.082 56.818 55.803 -0.111 0.000 0.838 454 Q CB -0.088 28.569 28.738 -0.134 0.000 0.900 454 Q HN 0.443 nan 8.270 nan 0.000 0.436 455 A N 0.954 123.755 122.820 -0.032 0.000 1.940 455 A HA -0.297 4.023 4.320 0.001 0.000 0.219 455 A C 2.054 179.619 177.584 -0.031 0.000 1.176 455 A CA 1.801 53.828 52.037 -0.017 0.000 0.631 455 A CB -0.557 18.462 19.000 0.031 0.000 0.814 455 A HN 0.281 nan 8.150 nan 0.000 0.446 456 Q N 0.041 119.824 119.800 -0.028 0.000 2.030 456 Q HA -0.104 4.236 4.340 0.001 0.000 0.204 456 Q C 2.087 178.061 176.000 -0.042 0.000 0.986 456 Q CA 2.551 58.338 55.803 -0.028 0.000 0.843 456 Q CB -0.737 27.986 28.738 -0.024 0.000 0.904 456 Q HN 0.552 nan 8.270 nan 0.000 0.420 457 A N 0.254 123.040 122.820 -0.057 0.000 1.917 457 A HA -0.205 4.116 4.320 0.001 0.000 0.219 457 A C 2.190 179.727 177.584 -0.080 0.000 1.182 457 A CA 1.803 53.799 52.037 -0.069 0.000 0.633 457 A CB -0.906 18.042 19.000 -0.087 0.000 0.819 457 A HN 0.529 nan 8.150 nan 0.000 0.448 458 I N -0.561 119.953 120.570 -0.094 0.000 2.315 458 I HA -0.220 3.950 4.170 0.001 0.000 0.248 458 I C 2.182 178.251 176.117 -0.079 0.000 1.117 458 I CA 0.927 62.161 61.300 -0.109 0.000 1.404 458 I CB -0.247 37.665 38.000 -0.147 0.000 1.071 458 I HN 0.292 nan 8.210 nan 0.000 0.419 459 L N 0.143 121.332 121.223 -0.056 0.000 2.201 459 L HA -0.169 4.172 4.340 0.001 0.000 0.212 459 L C 1.514 178.364 176.870 -0.034 0.000 1.105 459 L CA 0.928 55.746 54.840 -0.037 0.000 0.775 459 L CB -0.484 41.562 42.059 -0.021 0.000 0.913 459 L HN 0.263 nan 8.230 nan 0.000 0.440 460 D N -0.091 120.286 120.400 -0.039 0.000 2.349 460 D HA 0.083 4.723 4.640 0.001 0.000 0.215 460 D C 0.940 177.218 176.300 -0.037 0.000 1.016 460 D CA 0.229 54.209 54.000 -0.033 0.000 0.870 460 D CB 0.284 41.065 40.800 -0.033 0.000 0.917 460 D HN 0.207 nan 8.370 nan 0.000 0.524 461 L N 1.375 122.569 121.223 -0.047 0.000 2.490 461 L HA 0.042 4.382 4.340 0.001 0.000 0.274 461 L C 0.756 177.605 176.870 -0.036 0.000 1.201 461 L CA 0.286 55.097 54.840 -0.048 0.000 0.869 461 L CB 0.576 42.597 42.059 -0.063 0.000 1.123 461 L HN -0.301 nan 8.230 nan 0.000 0.484 462 R N 3.823 124.304 120.500 -0.032 0.000 2.254 462 R HA 0.200 4.540 4.340 0.001 0.000 0.318 462 R C 1.088 177.375 176.300 -0.022 0.000 1.031 462 R CA -0.586 55.499 56.100 -0.024 0.000 0.905 462 R CB 1.084 31.372 30.300 -0.020 0.000 1.050 462 R HN 0.646 nan 8.270 nan 0.000 0.456 463 L N 2.616 123.828 121.223 -0.018 0.000 2.082 463 L HA -0.415 3.925 4.340 0.001 0.000 0.223 463 L C 2.647 179.510 176.870 -0.012 0.000 1.086 463 L CA 2.031 56.862 54.840 -0.015 0.000 0.793 463 L CB -0.660 41.392 42.059 -0.012 0.000 0.896 463 L HN 0.742 nan 8.230 nan 0.000 0.441 464 Q N -0.238 119.555 119.800 -0.011 0.000 2.217 464 Q HA -0.246 4.095 4.340 0.001 0.000 0.209 464 Q C 1.713 177.709 176.000 -0.006 0.000 0.988 464 Q CA 1.428 57.226 55.803 -0.008 0.000 0.878 464 Q CB -0.356 28.377 28.738 -0.008 0.000 0.909 464 Q HN 0.343 nan 8.270 nan 0.000 0.424 465 K N 0.250 120.643 120.400 -0.011 0.000 2.574 465 K HA -0.034 4.286 4.320 0.001 0.000 0.193 465 K C 1.292 177.895 176.600 0.005 0.000 1.035 465 K CA 0.458 56.738 56.287 -0.013 0.000 0.982 465 K CB 0.102 32.583 32.500 -0.030 0.000 0.795 465 K HN 0.271 nan 8.250 nan 0.000 0.491 466 L N 0.725 121.953 121.223 0.007 0.000 2.567 466 L HA -0.016 4.324 4.340 0.001 0.000 0.225 466 L C 1.067 177.950 176.870 0.022 0.000 1.119 466 L CA 0.507 55.359 54.840 0.020 0.000 0.871 466 L CB -0.583 41.475 42.059 -0.001 0.000 1.036 466 L HN 0.079 nan 8.230 nan 0.000 0.459 467 T N -3.918 110.646 114.554 0.018 0.000 2.802 467 T HA 0.255 4.605 4.350 0.001 0.000 0.305 467 T C 1.595 176.314 174.700 0.032 0.000 1.053 467 T CA -0.075 62.033 62.100 0.013 0.000 1.058 467 T CB 0.919 69.792 68.868 0.008 0.000 0.988 467 T HN 0.204 nan 8.240 nan 0.000 0.539 468 G N 0.388 109.196 108.800 0.015 0.000 2.511 468 G HA2 -0.058 3.903 3.960 0.001 0.000 0.216 468 G HA3 -0.058 3.903 3.960 0.001 0.000 0.216 468 G C 2.046 176.978 174.900 0.053 0.000 1.218 468 G CA 1.532 46.644 45.100 0.021 0.000 0.788 468 G HN 1.223 nan 8.290 nan 0.000 0.560 469 L N 0.075 121.318 121.223 0.032 0.000 2.127 469 L HA 0.034 4.375 4.340 0.001 0.000 0.211 469 L C 2.658 179.550 176.870 0.035 0.000 1.089 469 L CA 2.837 57.695 54.840 0.031 0.000 0.757 469 L CB -1.127 40.942 42.059 0.016 0.000 0.899 469 L HN 0.307 nan 8.230 nan 0.000 0.434 470 E N -1.270 118.952 120.200 0.036 0.000 2.107 470 E HA -0.206 4.144 4.350 0.001 0.000 0.191 470 E C 2.000 178.615 176.600 0.024 0.000 0.982 470 E CA 1.421 57.834 56.400 0.022 0.000 0.809 470 E CB -0.305 29.403 29.700 0.013 0.000 0.756 470 E HN 0.981 nan 8.360 nan 0.000 0.459 471 H N 1.236 120.289 119.070 -0.029 0.000 2.353 471 H HA -0.092 4.465 4.556 0.001 0.000 0.300 471 H C 2.050 177.361 175.328 -0.028 0.000 1.090 471 H CA 2.132 58.158 56.048 -0.037 0.000 1.327 471 H CB 0.320 30.060 29.762 -0.037 0.000 1.383 471 H HN -0.056 nan 8.280 nan 0.000 0.508 472 E N 0.357 120.612 120.200 0.090 0.000 2.106 472 E HA -0.114 4.237 4.350 0.001 0.000 0.192 472 E C 2.121 178.715 176.600 -0.010 0.000 0.984 472 E CA 1.192 57.621 56.400 0.050 0.000 0.806 472 E CB -0.126 29.613 29.700 0.067 0.000 0.750 472 E HN 0.632 nan 8.360 nan 0.000 0.458 473 K N 0.057 120.448 120.400 -0.015 0.000 2.152 473 K HA -0.049 4.271 4.320 0.001 0.000 0.206 473 K C 2.265 178.843 176.600 -0.037 0.000 1.048 473 K CA 1.033 57.309 56.287 -0.019 0.000 0.933 473 K CB -0.249 32.242 32.500 -0.015 0.000 0.721 473 K HN 0.215 nan 8.250 nan 0.000 0.447 474 L N 0.642 121.812 121.223 -0.088 0.000 2.007 474 L HA -0.156 4.184 4.340 0.001 0.000 0.205 474 L C 2.296 179.127 176.870 -0.066 0.000 1.073 474 L CA 1.033 55.807 54.840 -0.110 0.000 0.744 474 L CB -0.446 41.482 42.059 -0.218 0.000 0.898 474 L HN 0.155 nan 8.230 nan 0.000 0.435 475 L N -0.328 120.830 121.223 -0.109 0.000 2.081 475 L HA -0.274 4.067 4.340 0.001 0.000 0.212 475 L C 2.212 179.128 176.870 0.075 0.000 1.080 475 L CA 1.168 56.006 54.840 -0.003 0.000 0.754 475 L CB -0.754 41.297 42.059 -0.015 0.000 0.893 475 L HN 0.343 nan 8.230 nan 0.000 0.433 476 D N -0.207 120.211 120.400 0.031 0.000 2.084 476 D HA -0.210 4.431 4.640 0.001 0.000 0.196 476 D C 2.053 178.371 176.300 0.030 0.000 0.985 476 D CA 1.277 55.293 54.000 0.028 0.000 0.826 476 D CB -0.048 40.760 40.800 0.013 0.000 0.978 476 D HN 0.364 nan 8.370 nan 0.000 0.456 477 E N -0.652 119.567 120.200 0.032 0.000 2.077 477 E HA -0.241 4.109 4.350 0.001 0.000 0.193 477 E C 2.123 178.758 176.600 0.060 0.000 0.989 477 E CA 0.692 57.111 56.400 0.032 0.000 0.800 477 E CB -0.219 29.495 29.700 0.024 0.000 0.746 477 E HN 0.273 nan 8.360 nan 0.000 0.452 478 Y N 1.654 121.926 120.300 -0.046 0.000 2.114 478 Y HA -0.245 4.305 4.550 0.001 0.000 0.282 478 Y C 1.863 177.747 175.900 -0.027 0.000 1.165 478 Y CA 2.216 60.291 58.100 -0.041 0.000 1.148 478 Y CB -0.143 38.281 38.460 -0.060 0.000 0.972 478 Y HN -0.064 nan 8.280 nan 0.000 0.504 479 K N -0.020 120.317 120.400 -0.104 0.000 2.097 479 K HA -0.179 4.142 4.320 0.001 0.000 0.206 479 K C 1.977 178.492 176.600 -0.141 0.000 1.049 479 K CA 1.780 57.960 56.287 -0.179 0.000 0.933 479 K CB -0.182 32.288 32.500 -0.049 0.000 0.717 479 K HN 0.491 nan 8.250 nan 0.000 0.442 480 E N 0.675 120.828 120.200 -0.078 0.000 2.051 480 E HA -0.180 4.170 4.350 0.001 0.000 0.192 480 E C 1.918 178.472 176.600 -0.078 0.000 0.991 480 E CA 0.897 57.262 56.400 -0.059 0.000 0.799 480 E CB -0.061 29.622 29.700 -0.029 0.000 0.748 480 E HN 0.049 nan 8.360 nan 0.000 0.449 481 L N 0.771 121.943 121.223 -0.086 0.000 2.012 481 L HA -0.215 4.126 4.340 0.001 0.000 0.210 481 L C 2.272 179.066 176.870 -0.127 0.000 1.073 481 L CA 1.537 56.325 54.840 -0.086 0.000 0.748 481 L CB -0.616 41.408 42.059 -0.058 0.000 0.891 481 L HN 0.180 nan 8.230 nan 0.000 0.431 482 L N -0.958 120.133 121.223 -0.221 0.000 2.191 482 L HA -0.232 4.108 4.340 0.001 0.000 0.212 482 L C 2.091 178.882 176.870 -0.132 0.000 1.103 482 L CA 0.918 55.626 54.840 -0.220 0.000 0.769 482 L CB -0.633 41.219 42.059 -0.346 0.000 0.908 482 L HN 0.304 nan 8.230 nan 0.000 0.438 483 D N -0.267 120.067 120.400 -0.110 0.000 2.103 483 D HA -0.157 4.483 4.640 0.001 0.000 0.199 483 D C 2.337 178.604 176.300 -0.054 0.000 0.978 483 D CA 1.062 55.020 54.000 -0.071 0.000 0.829 483 D CB -0.107 40.659 40.800 -0.057 0.000 0.981 483 D HN 0.386 nan 8.370 nan 0.000 0.464 484 Q N 0.248 120.016 119.800 -0.053 0.000 2.050 484 Q HA -0.066 4.274 4.340 0.001 0.000 0.202 484 Q C 2.462 178.438 176.000 -0.039 0.000 0.980 484 Q CA 0.807 56.587 55.803 -0.039 0.000 0.840 484 Q CB -0.098 28.618 28.738 -0.037 0.000 0.898 484 Q HN 0.319 nan 8.270 nan 0.000 0.424 485 I N 1.101 121.641 120.570 -0.050 0.000 2.315 485 I HA -0.319 3.851 4.170 0.001 0.000 0.251 485 I C 2.410 178.503 176.117 -0.039 0.000 1.125 485 I CA 0.912 62.185 61.300 -0.046 0.000 1.392 485 I CB -0.463 37.502 38.000 -0.057 0.000 1.065 485 I HN 0.220 nan 8.210 nan 0.000 0.424 486 A N 0.613 123.407 122.820 -0.043 0.000 1.841 486 A HA -0.180 4.141 4.320 0.001 0.000 0.214 486 A C 2.309 179.878 177.584 -0.024 0.000 1.195 486 A CA 1.918 53.935 52.037 -0.035 0.000 0.611 486 A CB -0.732 18.245 19.000 -0.038 0.000 0.835 486 A HN 0.337 nan 8.150 nan 0.000 0.443 487 E N -0.230 119.957 120.200 -0.022 0.000 2.150 487 E HA -0.071 4.279 4.350 0.001 0.000 0.193 487 E C 2.002 178.596 176.600 -0.010 0.000 0.985 487 E CA 0.961 57.352 56.400 -0.015 0.000 0.814 487 E CB -0.609 29.083 29.700 -0.013 0.000 0.752 487 E HN 0.640 nan 8.360 nan 0.000 0.466 488 L N -0.115 121.101 121.223 -0.012 0.000 2.191 488 L HA -0.112 4.228 4.340 0.001 0.000 0.212 488 L C 2.423 179.290 176.870 -0.004 0.000 1.103 488 L CA 1.035 55.872 54.840 -0.005 0.000 0.769 488 L CB -0.389 41.666 42.059 -0.008 0.000 0.908 488 L HN 0.257 nan 8.230 nan 0.000 0.438 489 L N -1.522 119.695 121.223 -0.009 0.000 2.068 489 L HA -0.139 4.201 4.340 0.001 0.000 0.204 489 L C 3.064 179.931 176.870 -0.005 0.000 1.076 489 L CA 0.520 55.355 54.840 -0.008 0.000 0.753 489 L CB -0.573 41.478 42.059 -0.014 0.000 0.910 489 L HN 0.024 nan 8.230 nan 0.000 0.439 490 R N 0.400 120.896 120.500 -0.007 0.000 2.096 490 R HA -0.152 4.188 4.340 0.001 0.000 0.240 490 R C 2.086 178.386 176.300 -0.001 0.000 1.139 490 R CA 1.781 57.878 56.100 -0.005 0.000 0.952 490 R CB -1.314 28.983 30.300 -0.006 0.000 0.854 490 R HN 0.400 nan 8.270 nan 0.000 0.436 491 I N 0.581 121.151 120.570 0.000 0.000 2.264 491 I HA -0.260 3.910 4.170 0.001 0.000 0.248 491 I C 3.079 179.199 176.117 0.006 0.000 1.111 491 I CA 1.789 63.092 61.300 0.004 0.000 1.382 491 I CB -0.981 37.023 38.000 0.006 0.000 1.060 491 I HN 0.305 nan 8.210 nan 0.000 0.418 492 L N 0.665 121.891 121.223 0.005 0.000 1.961 492 L HA -0.028 4.312 4.340 0.001 0.000 0.210 492 L C 2.693 179.567 176.870 0.005 0.000 1.072 492 L CA 2.564 57.408 54.840 0.007 0.000 0.749 492 L CB -2.271 nan 42.059 nan 0.000 0.889 492 L HN 0.366 nan 8.230 nan 0.000 0.432 493 G N -0.764 108.038 108.800 0.002 0.000 2.587 493 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 493 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 493 G C 1.483 176.385 174.900 0.002 0.000 1.240 493 G CA 1.492 46.593 45.100 0.001 0.000 0.794 493 G HN 0.875 nan 8.290 nan 0.000 0.580 494 S N 0.000 115.701 115.700 0.002 0.000 2.498 494 S HA 0.000 4.470 4.470 0.001 0.000 0.327 494 S CA 0.000 58.201 58.200 0.002 0.000 1.107 494 S CB 0.000 63.201 63.200 0.002 0.000 0.593 494 S HN 0.000 nan 8.310 nan 0.000 0.517