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 3f6h_1_B DATA FIRST_RESID 390 DATA SEQUENCE KVLTIKSCNI HSGIGIRPHA QIELEYQGKI HKEISEGDGG YDAFMNALTK DATA SEQUENCE ITNRLGISIP KLIDYEVRIP PGGKTDALVE TRITWNKSLD XXEDQTFKTM DATA SEQUENCE GVHPDQTVAA VHATEKMLNQ ILQPWQI 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 390 K HA 0.000 nan 4.320 nan 0.000 0.191 390 K C 0.000 176.637 176.600 0.062 0.000 0.988 390 K CA 0.000 56.311 56.287 0.040 0.000 0.838 390 K CB 0.000 32.520 32.500 0.034 0.000 1.064 391 V N 1.964 121.937 119.914 0.098 0.000 3.307 391 V HA 0.242 4.363 4.120 0.001 0.000 0.244 391 V C 0.518 176.783 176.094 0.285 0.000 1.196 391 V CA 0.176 62.575 62.300 0.165 0.000 1.132 391 V CB 0.574 32.523 31.823 0.210 0.000 0.875 391 V HN 0.598 nan 8.190 nan 0.000 0.468 392 L N 0.492 121.844 121.223 0.215 0.000 2.386 392 L HA 0.704 5.044 4.340 0.001 0.000 0.271 392 L C -1.008 175.930 176.870 0.113 0.000 0.993 392 L CA 0.113 55.074 54.840 0.202 0.000 0.819 392 L CB 2.302 44.382 42.059 0.036 0.000 1.294 392 L HN 0.070 nan 8.230 nan 0.000 0.414 393 T N 5.534 120.159 114.554 0.118 0.000 2.841 393 T HA 0.483 4.834 4.350 0.001 0.000 0.285 393 T C -0.177 174.583 174.700 0.101 0.000 0.991 393 T CA -0.243 61.910 62.100 0.089 0.000 0.966 393 T CB 1.358 70.270 68.868 0.073 0.000 0.962 393 T HN 0.398 nan 8.240 nan 0.000 0.438 394 I N 4.315 124.949 120.570 0.107 0.000 2.311 394 I HA 0.121 4.291 4.170 0.001 0.000 0.297 394 I C 1.572 177.759 176.117 0.116 0.000 1.131 394 I CA -0.504 60.879 61.300 0.137 0.000 1.289 394 I CB 0.531 38.653 38.000 0.202 0.000 1.446 394 I HN 0.436 nan 8.210 nan 0.000 0.524 395 K N 3.373 123.834 120.400 0.103 0.000 2.026 395 K HA -0.061 4.259 4.320 0.001 0.000 0.208 395 K C 0.762 177.415 176.600 0.088 0.000 1.048 395 K CA 0.940 57.277 56.287 0.084 0.000 0.929 395 K CB -0.107 32.435 32.500 0.071 0.000 0.713 395 K HN 0.742 nan 8.250 nan 0.000 0.439 396 S N -1.472 114.290 115.700 0.102 0.000 2.588 396 S HA 0.542 5.012 4.470 0.001 0.000 0.269 396 S C -0.641 174.040 174.600 0.134 0.000 1.157 396 S CA -0.954 57.306 58.200 0.101 0.000 0.824 396 S CB 1.592 64.840 63.200 0.080 0.000 1.126 396 S HN 0.341 nan 8.310 nan 0.000 0.464 397 C N 0.088 119.464 119.300 0.125 0.000 3.170 397 C HA 0.835 5.295 4.460 0.001 0.000 0.319 397 C C -1.101 173.953 174.990 0.106 0.000 1.260 397 C CA -0.635 58.482 59.018 0.165 0.000 1.374 397 C CB 0.574 28.471 27.740 0.261 0.000 1.739 397 C HN 1.140 nan 8.230 nan 0.000 0.479 398 N N 1.222 119.994 118.700 0.119 0.000 2.504 398 N HA 0.704 5.445 4.740 0.001 0.000 0.280 398 N C -1.528 174.025 175.510 0.072 0.000 1.052 398 N CA -0.516 52.584 53.050 0.084 0.000 0.887 398 N CB 0.938 39.480 38.487 0.093 0.000 1.323 398 N HN 0.789 nan 8.380 nan 0.000 0.509 399 I N 2.087 122.674 120.570 0.028 0.000 2.433 399 I HA 0.309 4.479 4.170 0.001 0.000 0.292 399 I C -0.754 175.333 176.117 -0.050 0.000 1.001 399 I CA -0.765 60.530 61.300 -0.008 0.000 1.119 399 I CB 1.889 39.884 38.000 -0.009 0.000 1.289 399 I HN 0.581 nan 8.210 nan 0.000 0.438 400 H N 4.403 123.307 119.070 -0.276 0.000 2.934 400 H HA 0.626 5.183 4.556 0.001 0.000 0.340 400 H C -0.944 174.237 175.328 -0.246 0.000 1.008 400 H CA -0.256 55.605 56.048 -0.311 0.000 1.317 400 H CB 1.328 30.779 29.762 -0.518 0.000 1.670 400 H HN 0.740 nan 8.280 nan 0.000 0.516 401 S N 3.159 118.821 115.700 -0.064 0.000 2.843 401 S HA 0.949 5.419 4.470 0.001 0.000 0.301 401 S C -0.050 174.554 174.600 0.007 0.000 1.206 401 S CA -0.426 57.801 58.200 0.045 0.000 0.875 401 S CB 1.744 64.953 63.200 0.015 0.000 1.248 401 S HN 1.338 nan 8.310 nan 0.000 0.555 402 G N -0.320 108.499 108.800 0.031 0.000 2.357 402 G HA2 0.240 4.201 3.960 0.001 0.000 0.643 402 G HA3 0.240 4.201 3.960 0.001 0.000 0.643 402 G C -1.238 173.686 174.900 0.041 0.000 1.358 402 G CA -0.700 44.412 45.100 0.019 0.000 0.986 402 G HN 1.054 nan 8.290 nan 0.000 0.620 403 I N 1.956 122.543 120.570 0.029 0.000 2.664 403 I HA 0.332 4.502 4.170 0.001 0.000 0.284 403 I C 1.687 177.829 176.117 0.041 0.000 1.154 403 I CA 1.949 63.267 61.300 0.030 0.000 1.402 403 I CB 0.261 38.273 38.000 0.020 0.000 1.395 403 I HN 1.983 nan 8.210 nan 0.000 0.545 404 G N 5.912 114.739 108.800 0.045 0.000 2.279 404 G HA2 -0.193 3.768 3.960 0.001 0.000 0.223 404 G HA3 -0.193 3.768 3.960 0.001 0.000 0.223 404 G C 0.241 175.183 174.900 0.070 0.000 1.015 404 G CA -0.641 44.489 45.100 0.050 0.000 0.621 404 G HN 0.423 nan 8.290 nan 0.000 0.506 405 I N 1.676 122.307 120.570 0.101 0.000 2.396 405 I HA 0.409 4.580 4.170 0.001 0.000 0.292 405 I C 0.692 176.893 176.117 0.140 0.000 0.999 405 I CA -0.806 60.587 61.300 0.154 0.000 1.310 405 I CB 1.372 39.538 38.000 0.277 0.000 1.404 405 I HN 0.044 nan 8.210 nan 0.000 0.496 406 R N 7.054 127.636 120.500 0.136 0.000 2.248 406 R HA 0.282 4.623 4.340 0.001 0.000 0.328 406 R C -2.341 174.104 176.300 0.243 0.000 1.067 406 R CA -1.552 54.625 56.100 0.129 0.000 0.924 406 R CB 0.695 31.036 30.300 0.068 0.000 1.013 406 R HN 0.242 nan 8.270 nan 0.000 0.454 407 P HA -0.021 nan 4.420 nan 0.000 0.264 407 P C -0.808 176.617 177.300 0.207 0.000 1.193 407 P CA 0.715 63.905 63.100 0.151 0.000 0.763 407 P CB 0.477 32.225 31.700 0.081 0.000 0.810 408 H N 1.214 120.329 119.070 0.076 0.000 3.008 408 H HA 0.880 5.437 4.556 0.001 0.000 0.354 408 H C -1.641 173.741 175.328 0.091 0.000 1.252 408 H CA -1.443 54.638 56.048 0.055 0.000 1.117 408 H CB 1.442 31.214 29.762 0.016 0.000 1.857 408 H HN 0.452 nan 8.280 nan 0.000 0.547 409 A N 1.154 124.051 122.820 0.128 0.000 2.594 409 A HA 0.492 4.813 4.320 0.001 0.000 0.295 409 A C -1.345 176.317 177.584 0.130 0.000 1.071 409 A CA -0.822 51.282 52.037 0.112 0.000 0.685 409 A CB 2.287 21.392 19.000 0.174 0.000 1.285 409 A HN 0.658 nan 8.150 nan 0.000 0.405 410 Q N 0.278 120.160 119.800 0.138 0.000 2.345 410 Q HA 0.755 5.096 4.340 0.001 0.000 0.268 410 Q C -1.216 174.863 176.000 0.131 0.000 1.054 410 Q CA -0.533 55.336 55.803 0.110 0.000 0.835 410 Q CB 2.564 31.364 28.738 0.103 0.000 1.339 410 Q HN 0.670 nan 8.270 nan 0.000 0.447 411 I N 0.934 121.549 120.570 0.075 0.000 2.647 411 I HA 0.376 4.547 4.170 0.001 0.000 0.295 411 I C -0.774 175.389 176.117 0.076 0.000 1.078 411 I CA -0.576 60.771 61.300 0.079 0.000 1.048 411 I CB 2.303 40.263 38.000 -0.067 0.000 1.239 411 I HN 0.590 nan 8.210 nan 0.000 0.421 412 E N 6.719 126.980 120.200 0.102 0.000 2.316 412 E HA 0.470 4.820 4.350 0.001 0.000 0.254 412 E C -1.918 174.744 176.600 0.105 0.000 0.902 412 E CA -0.664 55.790 56.400 0.091 0.000 0.801 412 E CB 1.738 31.486 29.700 0.080 0.000 1.270 412 E HN 0.515 nan 8.360 nan 0.000 0.414 413 L N 1.531 122.823 121.223 0.115 0.000 2.354 413 L HA 0.667 5.007 4.340 0.001 0.000 0.269 413 L C -0.644 176.323 176.870 0.161 0.000 1.005 413 L CA -0.729 54.190 54.840 0.131 0.000 0.819 413 L CB 1.815 43.941 42.059 0.112 0.000 1.311 413 L HN 0.393 nan 8.230 nan 0.000 0.423 414 E N 1.784 122.074 120.200 0.151 0.000 2.113 414 E HA 0.384 4.735 4.350 0.001 0.000 0.273 414 E C -2.077 174.670 176.600 0.246 0.000 0.924 414 E CA -0.625 55.864 56.400 0.149 0.000 0.764 414 E CB 0.991 30.743 29.700 0.087 0.000 1.104 414 E HN 0.685 nan 8.360 nan 0.000 0.406 415 Y N 3.685 124.055 120.300 0.116 0.000 2.386 415 Y HA 0.160 4.711 4.550 0.001 0.000 0.334 415 Y C -0.708 175.250 175.900 0.097 0.000 1.002 415 Y CA -0.763 57.400 58.100 0.105 0.000 1.068 415 Y CB 1.350 39.878 38.460 0.112 0.000 1.203 415 Y HN 0.701 nan 8.280 nan 0.000 0.443 416 Q N 4.532 124.048 119.800 -0.474 0.000 2.452 416 Q HA -0.236 4.104 4.340 0.001 0.000 0.318 416 Q C 1.070 176.974 176.000 -0.160 0.000 1.386 416 Q CA 1.166 56.729 55.803 -0.399 0.000 0.872 416 Q CB -1.502 26.909 28.738 -0.545 0.000 1.151 416 Q HN 1.398 nan 8.270 nan 0.000 0.417 417 G N -0.370 108.374 108.800 -0.094 0.000 2.196 417 G HA2 -0.378 3.583 3.960 0.001 0.000 0.268 417 G HA3 -0.378 3.583 3.960 0.001 0.000 0.268 417 G C 0.135 175.000 174.900 -0.059 0.000 0.975 417 G CA 0.974 46.039 45.100 -0.059 0.000 0.648 417 G HN 0.332 nan 8.290 nan 0.000 0.538 418 K N 0.343 120.704 120.400 -0.067 0.000 2.164 418 K HA 0.663 4.983 4.320 0.001 0.000 0.258 418 K C 0.462 176.937 176.600 -0.208 0.000 0.951 418 K CA -1.017 55.177 56.287 -0.154 0.000 0.844 418 K CB 0.959 33.340 32.500 -0.199 0.000 1.099 418 K HN 0.358 nan 8.250 nan 0.000 0.435 419 I N 0.826 121.240 120.570 -0.260 0.000 2.321 419 I HA 0.356 4.527 4.170 0.001 0.000 0.291 419 I C -0.808 175.122 176.117 -0.312 0.000 0.998 419 I CA -0.849 60.343 61.300 -0.180 0.000 1.227 419 I CB 1.041 38.999 38.000 -0.070 0.000 1.368 419 I HN 0.484 nan 8.210 nan 0.000 0.466 420 H N 4.558 123.652 119.070 0.039 0.000 2.466 420 H HA 0.580 5.137 4.556 0.001 0.000 0.338 420 H C -0.946 174.392 175.328 0.016 0.000 1.091 420 H CA -0.741 55.322 56.048 0.025 0.000 1.207 420 H CB 1.718 31.495 29.762 0.024 0.000 1.466 420 H HN 0.512 nan 8.280 nan 0.000 0.493 421 K N 2.307 122.775 120.400 0.113 0.000 2.376 421 K HA 0.439 4.759 4.320 0.001 0.000 0.257 421 K C -0.792 175.839 176.600 0.051 0.000 0.939 421 K CA -0.669 55.659 56.287 0.068 0.000 0.809 421 K CB 2.216 34.743 32.500 0.046 0.000 1.121 421 K HN 0.520 nan 8.250 nan 0.000 0.425 422 E N 2.347 122.565 120.200 0.031 0.000 2.433 422 E HA 0.545 4.895 4.350 0.001 0.000 0.278 422 E C -1.841 174.764 176.600 0.008 0.000 0.976 422 E CA -0.729 55.676 56.400 0.008 0.000 0.793 422 E CB 1.776 31.464 29.700 -0.021 0.000 1.311 422 E HN 0.506 nan 8.360 nan 0.000 0.460 423 I N 0.920 121.494 120.570 0.007 0.000 2.892 423 I HA 0.810 4.981 4.170 0.001 0.000 0.306 423 I C -1.228 174.894 176.117 0.008 0.000 1.078 423 I CA -0.334 60.980 61.300 0.024 0.000 1.032 423 I CB 1.838 39.858 38.000 0.035 0.000 1.229 423 I HN 0.421 nan 8.210 nan 0.000 0.435 424 S N 3.040 118.759 115.700 0.031 0.000 2.586 424 S HA 0.372 4.843 4.470 0.001 0.000 0.277 424 S C -1.439 173.200 174.600 0.064 0.000 1.131 424 S CA -0.714 57.498 58.200 0.021 0.000 0.848 424 S CB 1.291 64.480 63.200 -0.018 0.000 1.091 424 S HN 0.729 nan 8.310 nan 0.000 0.453 425 E N 0.430 120.661 120.200 0.051 0.000 2.330 425 E HA 0.747 5.097 4.350 0.001 0.000 0.256 425 E C 0.305 176.930 176.600 0.043 0.000 1.146 425 E CA -0.682 55.763 56.400 0.076 0.000 0.945 425 E CB 1.367 31.099 29.700 0.053 0.000 1.182 425 E HN 0.835 nan 8.360 nan 0.000 0.480 426 G N -0.228 108.600 108.800 0.047 0.000 2.430 426 G HA2 0.052 4.013 3.960 0.001 0.000 0.300 426 G HA3 0.052 4.013 3.960 0.001 0.000 0.300 426 G C -0.725 174.192 174.900 0.028 0.000 1.330 426 G CA -0.530 44.584 45.100 0.022 0.000 0.813 426 G HN 0.393 nan 8.290 nan 0.000 0.487 427 D N -0.581 119.827 120.400 0.014 0.000 2.277 427 D HA 0.251 4.892 4.640 0.001 0.000 0.208 427 D C 1.258 177.570 176.300 0.021 0.000 0.962 427 D CA 1.724 55.733 54.000 0.015 0.000 0.865 427 D CB 0.470 41.272 40.800 0.003 0.000 0.939 427 D HN 0.691 nan 8.370 nan 0.000 0.510 428 G N -1.655 107.160 108.800 0.024 0.000 2.682 428 G HA2 0.442 4.403 3.960 0.001 0.000 0.290 428 G HA3 0.442 4.403 3.960 0.001 0.000 0.290 428 G C 0.866 175.795 174.900 0.047 0.000 1.425 428 G CA -0.174 44.945 45.100 0.032 0.000 0.807 428 G HN -0.008 nan 8.290 nan 0.000 0.482 429 G N -0.473 108.359 108.800 0.052 0.000 2.514 429 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 429 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 429 G C 1.445 176.417 174.900 0.120 0.000 1.198 429 G CA 1.897 47.034 45.100 0.061 0.000 0.780 429 G HN 0.557 nan 8.290 nan 0.000 0.565 430 Y N 1.687 121.987 120.300 -0.000 0.000 2.224 430 Y HA -0.110 4.440 4.550 0.001 0.000 0.289 430 Y C 2.403 178.367 175.900 0.106 0.000 1.146 430 Y CA 1.778 59.897 58.100 0.031 0.000 1.182 430 Y CB -0.470 37.954 38.460 -0.059 0.000 0.983 430 Y HN 0.360 nan 8.280 nan 0.000 0.524 431 D N -0.241 120.136 120.400 -0.037 0.000 2.097 431 D HA -0.191 4.450 4.640 0.001 0.000 0.195 431 D C 2.239 178.493 176.300 -0.077 0.000 0.989 431 D CA 1.622 55.559 54.000 -0.107 0.000 0.827 431 D CB -0.376 40.403 40.800 -0.035 0.000 0.966 431 D HN 0.378 nan 8.370 nan 0.000 0.456 432 A N -0.386 122.433 122.820 -0.002 0.000 1.908 432 A HA -0.131 4.190 4.320 0.001 0.000 0.218 432 A C 2.212 179.808 177.584 0.019 0.000 1.181 432 A CA 1.431 53.482 52.037 0.022 0.000 0.627 432 A CB -1.288 17.751 19.000 0.066 0.000 0.818 432 A HN 0.465 nan 8.150 nan 0.000 0.445 433 F N 0.157 120.043 119.950 -0.107 0.000 2.126 433 F HA -0.210 4.318 4.527 0.001 0.000 0.299 433 F C 2.192 177.898 175.800 -0.158 0.000 1.096 433 F CA 2.081 60.017 58.000 -0.107 0.000 1.255 433 F CB -0.138 38.814 39.000 -0.081 0.000 0.997 433 F HN 0.105 nan 8.300 nan 0.000 0.479 434 M N 0.229 119.684 119.600 -0.242 0.000 2.254 434 M HA -0.144 4.336 4.480 0.001 0.000 0.265 434 M C 1.729 177.890 176.300 -0.231 0.000 1.066 434 M CA 0.997 56.116 55.300 -0.301 0.000 1.123 434 M CB -1.455 30.972 32.600 -0.289 0.000 1.388 434 M HN 0.203 nan 8.290 nan 0.000 0.425 435 N N 1.048 119.646 118.700 -0.169 0.000 2.142 435 N HA -0.038 4.703 4.740 0.001 0.000 0.186 435 N C 1.786 177.212 175.510 -0.139 0.000 1.023 435 N CA 1.656 54.634 53.050 -0.119 0.000 0.852 435 N CB -0.301 38.143 38.487 -0.071 0.000 0.998 435 N HN 0.340 nan 8.380 nan 0.000 0.424 436 A N 0.963 123.679 122.820 -0.173 0.000 1.898 436 A HA -0.076 4.245 4.320 0.001 0.000 0.216 436 A C 2.234 179.677 177.584 -0.235 0.000 1.181 436 A CA 0.918 52.850 52.037 -0.174 0.000 0.620 436 A CB -0.779 18.123 19.000 -0.162 0.000 0.819 436 A HN 0.231 nan 8.150 nan 0.000 0.442 437 L N 0.013 121.009 121.223 -0.377 0.000 2.012 437 L HA -0.163 4.177 4.340 0.001 0.000 0.210 437 L C 2.481 179.215 176.870 -0.226 0.000 1.073 437 L CA 2.847 57.471 54.840 -0.360 0.000 0.748 437 L CB -1.092 40.686 42.059 -0.469 0.000 0.891 437 L HN 0.394 nan 8.230 nan 0.000 0.431 438 T N -0.425 114.017 114.554 -0.187 0.000 2.737 438 T HA -0.235 4.115 4.350 0.001 0.000 0.269 438 T C 1.861 176.493 174.700 -0.113 0.000 1.040 438 T CA 1.779 63.801 62.100 -0.130 0.000 1.142 438 T CB -0.215 68.593 68.868 -0.100 0.000 0.861 438 T HN 0.389 nan 8.240 nan 0.000 0.456 439 K N 0.447 120.781 120.400 -0.110 0.000 2.026 439 K HA -0.010 4.311 4.320 0.001 0.000 0.208 439 K C 2.230 178.771 176.600 -0.099 0.000 1.048 439 K CA 1.247 57.483 56.287 -0.086 0.000 0.929 439 K CB -0.335 32.124 32.500 -0.068 0.000 0.713 439 K HN 0.341 nan 8.250 nan 0.000 0.439 440 I N 0.440 120.932 120.570 -0.130 0.000 2.163 440 I HA -0.262 3.909 4.170 0.001 0.000 0.240 440 I C 2.522 178.515 176.117 -0.207 0.000 1.081 440 I CA 1.202 62.390 61.300 -0.186 0.000 1.353 440 I CB -0.437 37.444 38.000 -0.199 0.000 1.054 440 I HN 0.162 nan 8.210 nan 0.000 0.407 441 T N 0.693 115.137 114.554 -0.183 0.000 2.720 441 T HA -0.184 4.166 4.350 0.001 0.000 0.268 441 T C 1.749 176.377 174.700 -0.121 0.000 1.037 441 T CA 1.792 63.792 62.100 -0.166 0.000 1.144 441 T CB -0.252 68.523 68.868 -0.156 0.000 0.864 441 T HN 0.258 nan 8.240 nan 0.000 0.444 442 N N 0.691 119.332 118.700 -0.098 0.000 2.084 442 N HA -0.032 4.708 4.740 0.001 0.000 0.190 442 N C 1.924 177.398 175.510 -0.060 0.000 1.030 442 N CA 0.912 53.921 53.050 -0.068 0.000 0.849 442 N CB -0.369 38.084 38.487 -0.057 0.000 1.012 442 N HN 0.339 nan 8.380 nan 0.000 0.423 443 R N 0.530 120.988 120.500 -0.070 0.000 2.159 443 R HA 0.003 4.343 4.340 0.001 0.000 0.237 443 R C 1.369 177.639 176.300 -0.049 0.000 1.131 443 R CA 0.844 56.912 56.100 -0.054 0.000 0.982 443 R CB -0.099 30.165 30.300 -0.061 0.000 0.868 443 R HN 0.239 nan 8.270 nan 0.000 0.453 444 L N -0.764 120.414 121.223 -0.075 0.000 2.592 444 L HA 0.209 4.549 4.340 0.001 0.000 0.227 444 L C 1.127 177.985 176.870 -0.019 0.000 1.127 444 L CA 0.434 55.250 54.840 -0.040 0.000 0.884 444 L CB 0.404 42.425 42.059 -0.064 0.000 1.065 444 L HN 0.485 nan 8.230 nan 0.000 0.457 445 G N 1.322 110.102 108.800 -0.033 0.000 2.153 445 G HA2 -0.298 3.663 3.960 0.001 0.000 0.252 445 G HA3 -0.298 3.663 3.960 0.001 0.000 0.252 445 G C 0.195 175.077 174.900 -0.031 0.000 0.994 445 G CA 0.066 45.152 45.100 -0.023 0.000 0.698 445 G HN 0.346 nan 8.290 nan 0.000 0.521 446 I N 1.849 122.386 120.570 -0.055 0.000 2.331 446 I HA 0.448 4.619 4.170 0.001 0.000 0.292 446 I C 0.833 176.908 176.117 -0.070 0.000 0.998 446 I CA -0.299 60.958 61.300 -0.071 0.000 1.267 446 I CB 1.687 39.612 38.000 -0.125 0.000 1.386 446 I HN 0.271 nan 8.210 nan 0.000 0.476 447 S N 6.656 122.325 115.700 -0.051 0.000 2.462 447 S HA 0.640 5.110 4.470 0.001 0.000 0.294 447 S C -0.469 174.105 174.600 -0.044 0.000 1.144 447 S CA -0.816 57.360 58.200 -0.039 0.000 1.088 447 S CB 1.171 64.362 63.200 -0.015 0.000 1.009 447 S HN 0.438 nan 8.310 nan 0.000 0.484 448 I N 3.423 123.968 120.570 -0.042 0.000 2.416 448 I HA 0.283 4.453 4.170 0.001 0.000 0.288 448 I C -2.022 174.109 176.117 0.025 0.000 1.051 448 I CA -2.192 59.077 61.300 -0.051 0.000 1.375 448 I CB 0.387 38.355 38.000 -0.054 0.000 1.407 448 I HN 0.447 nan 8.210 nan 0.000 0.516 449 P HA -0.054 nan 4.420 nan 0.000 0.264 449 P C -0.429 177.059 177.300 0.313 0.000 1.179 449 P CA -0.142 63.059 63.100 0.169 0.000 0.763 449 P CB 0.412 32.224 31.700 0.187 0.000 0.806 450 K N 2.744 123.291 120.400 0.246 0.000 2.401 450 K HA 0.079 4.400 4.320 0.001 0.000 0.278 450 K C -0.152 176.587 176.600 0.232 0.000 1.018 450 K CA -0.514 55.898 56.287 0.209 0.000 0.981 450 K CB 0.205 32.771 32.500 0.110 0.000 0.933 450 K HN 0.335 nan 8.250 nan 0.000 0.477 451 L N 7.260 128.557 121.223 0.123 0.000 2.456 451 L HA 0.021 4.361 4.340 0.001 0.000 0.277 451 L C 0.649 177.452 176.870 -0.112 0.000 1.124 451 L CA 0.399 55.151 54.840 -0.148 0.000 0.880 451 L CB 0.163 42.144 42.059 -0.130 0.000 1.192 451 L HN 0.767 nan 8.230 nan 0.000 0.463 452 I N 3.138 123.610 120.570 -0.163 0.000 2.927 452 I HA 0.185 4.355 4.170 0.001 0.000 0.268 452 I C 0.476 176.531 176.117 -0.103 0.000 1.153 452 I CA 0.459 61.701 61.300 -0.097 0.000 1.459 452 I CB -0.247 37.710 38.000 -0.073 0.000 1.149 452 I HN 0.575 nan 8.210 nan 0.000 0.443 453 D N -1.330 118.975 120.400 -0.157 0.000 2.609 453 D HA 0.398 5.039 4.640 0.001 0.000 0.239 453 D C -1.691 174.549 176.300 -0.100 0.000 1.229 453 D CA -0.374 53.564 54.000 -0.104 0.000 0.808 453 D CB 2.315 43.059 40.800 -0.094 0.000 1.448 453 D HN -0.078 nan 8.370 nan 0.000 0.433 454 Y N 1.115 121.298 120.300 -0.196 0.000 2.362 454 Y HA 0.451 5.001 4.550 0.001 0.000 0.326 454 Y C -1.767 174.043 175.900 -0.151 0.000 1.083 454 Y CA -0.544 57.431 58.100 -0.208 0.000 1.073 454 Y CB 1.561 39.902 38.460 -0.197 0.000 1.211 454 Y HN 0.389 nan 8.280 nan 0.000 0.433 455 E N 5.067 124.956 120.200 -0.519 0.000 2.292 455 E HA 0.711 5.061 4.350 0.001 0.000 0.272 455 E C -2.139 174.174 176.600 -0.478 0.000 0.881 455 E CA -0.861 55.319 56.400 -0.367 0.000 0.754 455 E CB 1.999 31.574 29.700 -0.208 0.000 1.201 455 E HN 0.447 nan 8.360 nan 0.000 0.425 456 V N 4.795 124.511 119.914 -0.330 0.000 2.444 456 V HA 0.622 4.743 4.120 0.001 0.000 0.294 456 V C -0.270 175.736 176.094 -0.147 0.000 1.022 456 V CA -0.884 61.258 62.300 -0.263 0.000 0.850 456 V CB 1.350 33.042 31.823 -0.219 0.000 0.992 456 V HN 0.624 nan 8.190 nan 0.000 0.426 457 R N 3.820 124.245 120.500 -0.124 0.000 2.867 457 R HA 0.753 5.094 4.340 0.001 0.000 0.268 457 R C -0.915 175.345 176.300 -0.066 0.000 1.014 457 R CA -0.801 55.250 56.100 -0.083 0.000 0.946 457 R CB 2.723 32.978 30.300 -0.075 0.000 1.208 457 R HN 0.847 nan 8.270 nan 0.000 0.477 458 I N -1.225 119.315 120.570 -0.050 0.000 2.608 458 I HA 0.583 4.753 4.170 0.001 0.000 0.295 458 I C -2.235 173.862 176.117 -0.033 0.000 1.049 458 I CA -2.330 58.946 61.300 -0.040 0.000 1.063 458 I CB 2.103 40.082 38.000 -0.036 0.000 1.248 458 I HN 0.278 nan 8.210 nan 0.000 0.424 459 P HA 0.263 nan 4.420 nan 0.000 0.272 459 P C -2.515 174.772 177.300 -0.022 0.000 1.223 459 P CA -0.812 62.274 63.100 -0.024 0.000 0.784 459 P CB -0.433 31.253 31.700 -0.022 0.000 0.923 460 P HA 0.073 nan 4.420 nan 0.000 0.267 460 P C 0.787 178.078 177.300 -0.016 0.000 1.200 460 P CA 0.706 63.795 63.100 -0.017 0.000 0.772 460 P CB 0.218 31.910 31.700 -0.015 0.000 0.855 461 G N 0.359 109.150 108.800 -0.016 0.000 2.380 461 G HA2 0.120 4.081 3.960 0.001 0.000 0.197 461 G HA3 0.120 4.081 3.960 0.001 0.000 0.197 461 G C 0.554 175.444 174.900 -0.016 0.000 1.001 461 G CA 0.247 45.338 45.100 -0.015 0.000 0.668 461 G HN 0.990 nan 8.290 nan 0.000 0.483 462 G N 0.875 109.664 108.800 -0.017 0.000 2.528 462 G HA2 0.247 4.208 3.960 0.001 0.000 0.262 462 G HA3 0.247 4.208 3.960 0.001 0.000 0.262 462 G C 0.109 174.997 174.900 -0.019 0.000 1.200 462 G CA 0.904 45.993 45.100 -0.018 0.000 0.951 462 G HN 1.941 nan 8.290 nan 0.000 0.566 463 K N -2.851 117.538 120.400 -0.018 0.000 8.581 463 K HA -0.086 4.235 4.320 0.001 0.000 0.689 463 K C 0.529 177.118 176.600 -0.019 0.000 2.515 463 K CA 0.835 57.111 56.287 -0.018 0.000 1.898 463 K CB -1.658 30.831 32.500 -0.019 0.000 2.265 463 K HN 0.982 nan 8.250 nan 0.000 0.359 464 T N 0.564 115.107 114.554 -0.018 0.000 2.978 464 T HA -0.076 4.274 4.350 0.001 0.000 0.262 464 T C 1.022 175.710 174.700 -0.020 0.000 1.063 464 T CA 1.809 63.898 62.100 -0.018 0.000 1.140 464 T CB -0.130 68.729 68.868 -0.015 0.000 0.886 464 T HN 0.618 nan 8.240 nan 0.000 0.470 465 D N 1.171 121.558 120.400 -0.022 0.000 2.336 465 D HA 0.279 4.920 4.640 0.001 0.000 0.228 465 D C 0.506 176.786 176.300 -0.033 0.000 1.120 465 D CA -0.235 53.749 54.000 -0.027 0.000 0.839 465 D CB -0.426 40.358 40.800 -0.026 0.000 0.932 465 D HN 0.271 nan 8.370 nan 0.000 0.509 466 A N 0.810 123.611 122.820 -0.030 0.000 2.498 466 A HA 0.321 4.642 4.320 0.001 0.000 0.239 466 A C 0.547 178.108 177.584 -0.040 0.000 1.068 466 A CA -0.404 51.613 52.037 -0.033 0.000 0.766 466 A CB 0.102 19.085 19.000 -0.029 0.000 1.003 466 A HN 0.367 nan 8.150 nan 0.000 0.497 467 L N 1.899 123.095 121.223 -0.044 0.000 2.461 467 L HA 0.244 4.584 4.340 0.001 0.000 0.272 467 L C -0.072 176.776 176.870 -0.038 0.000 1.197 467 L CA -0.177 54.634 54.840 -0.048 0.000 0.836 467 L CB 0.504 42.534 42.059 -0.048 0.000 1.105 467 L HN 0.414 nan 8.230 nan 0.000 0.477 468 V N 2.396 122.291 119.914 -0.032 0.000 2.555 468 V HA 0.248 4.369 4.120 0.001 0.000 0.302 468 V C -0.283 175.786 176.094 -0.041 0.000 1.038 468 V CA -0.605 61.671 62.300 -0.040 0.000 0.887 468 V CB 1.948 33.746 31.823 -0.042 0.000 0.991 468 V HN 0.703 nan 8.190 nan 0.000 0.434 469 E N 2.334 122.497 120.200 -0.062 0.000 2.092 469 E HA 0.401 4.751 4.350 0.001 0.000 0.271 469 E C -0.800 175.722 176.600 -0.129 0.000 0.919 469 E CA -0.257 56.102 56.400 -0.069 0.000 0.760 469 E CB 1.354 31.019 29.700 -0.059 0.000 1.106 469 E HN 0.626 nan 8.360 nan 0.000 0.408 470 T N 4.040 118.505 114.554 -0.147 0.000 2.770 470 T HA 0.315 4.665 4.350 0.001 0.000 0.297 470 T C -0.137 174.417 174.700 -0.242 0.000 0.997 470 T CA -0.630 61.305 62.100 -0.276 0.000 0.949 470 T CB 0.419 69.108 68.868 -0.298 0.000 0.941 470 T HN 0.216 nan 8.240 nan 0.000 0.457 471 R N 3.227 123.548 120.500 -0.297 0.000 2.229 471 R HA 0.593 4.933 4.340 0.001 0.000 0.328 471 R C -0.470 175.646 176.300 -0.307 0.000 1.009 471 R CA -0.459 55.509 56.100 -0.219 0.000 0.864 471 R CB 1.051 31.251 30.300 -0.167 0.000 1.085 471 R HN 0.551 nan 8.270 nan 0.000 0.453 472 I N 1.784 122.205 120.570 -0.248 0.000 2.406 472 I HA 0.240 4.411 4.170 0.001 0.000 0.290 472 I C -0.132 175.651 176.117 -0.558 0.000 0.999 472 I CA -0.648 60.398 61.300 -0.424 0.000 1.124 472 I CB 2.388 40.095 38.000 -0.489 0.000 1.289 472 I HN 0.460 nan 8.210 nan 0.000 0.441 473 T N 4.838 119.058 114.554 -0.556 0.000 2.733 473 T HA 0.358 4.708 4.350 0.001 0.000 0.294 473 T C -0.884 173.456 174.700 -0.600 0.000 0.956 473 T CA -0.281 61.550 62.100 -0.448 0.000 0.987 473 T CB 0.223 68.954 68.868 -0.229 0.000 0.920 473 T HN 0.309 nan 8.240 nan 0.000 0.470 474 W N 2.296 123.329 121.300 -0.445 0.000 2.578 474 W HA 0.564 5.224 4.660 0.001 0.000 0.346 474 W C 0.420 176.731 176.519 -0.348 0.000 1.075 474 W CA -0.895 56.152 57.345 -0.496 0.000 1.233 474 W CB 0.823 29.729 29.460 -0.923 0.000 1.358 474 W HN 0.376 nan 8.180 nan 0.000 0.574 475 N N 1.953 120.738 118.700 0.143 0.000 2.479 475 N HA 0.125 4.865 4.740 0.001 0.000 0.261 475 N C 0.563 176.226 175.510 0.255 0.000 0.979 475 N CA -0.445 52.713 53.050 0.180 0.000 0.930 475 N CB 1.311 39.867 38.487 0.115 0.000 1.172 475 N HN 0.526 nan 8.380 nan 0.000 0.499 476 K N 1.805 122.423 120.400 0.363 0.000 2.097 476 K HA -0.004 4.316 4.320 0.001 0.000 0.206 476 K C 0.518 177.212 176.600 0.157 0.000 1.049 476 K CA 0.574 57.043 56.287 0.304 0.000 0.933 476 K CB -0.089 32.572 32.500 0.269 0.000 0.717 476 K HN 0.470 nan 8.250 nan 0.000 0.442 477 S N 0.191 115.969 115.700 0.131 0.000 2.568 477 S HA 0.031 4.501 4.470 0.001 0.000 0.282 477 S C 0.770 175.413 174.600 0.071 0.000 1.338 477 S CA -0.397 57.852 58.200 0.081 0.000 1.045 477 S CB 0.478 63.720 63.200 0.070 0.000 0.873 477 S HN 0.311 nan 8.310 nan 0.000 0.516 478 L N 2.928 124.179 121.223 0.048 0.000 2.629 478 L HA 0.232 4.572 4.340 0.001 0.000 0.230 478 L C 0.678 177.568 176.870 0.033 0.000 1.151 478 L CA 0.339 55.202 54.840 0.039 0.000 0.924 478 L CB -1.420 40.655 42.059 0.026 0.000 1.137 478 L HN 0.996 nan 8.230 nan 0.000 0.457 483 D N 1.032 121.460 120.400 0.047 0.000 2.481 483 D HA 0.249 4.890 4.640 0.001 0.000 0.246 483 D C -1.059 175.287 176.300 0.078 0.000 1.109 483 D CA -0.262 53.774 54.000 0.060 0.000 0.845 483 D CB 0.773 41.603 40.800 0.050 0.000 1.160 483 D HN 0.060 nan 8.370 nan 0.000 0.534 484 Q N 2.668 122.534 119.800 0.111 0.000 2.903 484 Q HA 0.166 4.506 4.340 0.001 0.000 0.342 484 Q C -0.687 175.465 176.000 0.254 0.000 0.808 484 Q CA -0.325 55.570 55.803 0.153 0.000 1.004 484 Q CB 1.226 30.048 28.738 0.140 0.000 1.470 484 Q HN 0.507 nan 8.270 nan 0.000 0.387 485 T N 0.946 115.625 114.554 0.208 0.000 2.869 485 T HA 0.649 5.000 4.350 0.001 0.000 0.295 485 T C -0.479 174.420 174.700 0.331 0.000 0.987 485 T CA -0.090 62.136 62.100 0.210 0.000 1.109 485 T CB 0.092 69.021 68.868 0.102 0.000 0.932 485 T HN 0.308 nan 8.240 nan 0.000 0.518 486 F N 1.280 121.316 119.950 0.142 0.000 2.713 486 F HA 0.767 5.295 4.527 0.001 0.000 0.311 486 F C -1.450 174.474 175.800 0.206 0.000 1.141 486 F CA -1.380 56.711 58.000 0.152 0.000 0.939 486 F CB 1.379 40.466 39.000 0.146 0.000 1.325 486 F HN 0.370 nan 8.300 nan 0.000 0.453 487 K N 1.182 121.735 120.400 0.256 0.000 2.316 487 K HA 0.706 5.026 4.320 0.001 0.000 0.251 487 K C -1.155 175.619 176.600 0.289 0.000 0.934 487 K CA -0.855 55.515 56.287 0.139 0.000 0.802 487 K CB 2.549 35.090 32.500 0.068 0.000 1.171 487 K HN 0.914 nan 8.250 nan 0.000 0.426 488 T N -0.994 113.727 114.554 0.278 0.000 2.916 488 T HA 0.695 5.046 4.350 0.001 0.000 0.292 488 T C -0.499 174.302 174.700 0.168 0.000 1.064 488 T CA -0.937 61.334 62.100 0.286 0.000 1.011 488 T CB 1.593 70.708 68.868 0.412 0.000 1.152 488 T HN 0.529 nan 8.240 nan 0.000 0.510 489 M N 0.451 120.133 119.600 0.137 0.000 2.550 489 M HA 0.667 5.148 4.480 0.001 0.000 0.292 489 M C -0.832 175.528 176.300 0.100 0.000 1.221 489 M CA -0.511 54.835 55.300 0.076 0.000 0.873 489 M CB 2.451 35.077 32.600 0.043 0.000 1.727 489 M HN 1.095 nan 8.290 nan 0.000 0.459 490 G N 1.344 110.188 108.800 0.073 0.000 2.591 490 G HA2 0.682 4.642 3.960 0.001 0.000 0.306 490 G HA3 0.682 4.642 3.960 0.001 0.000 0.306 490 G C -1.999 172.952 174.900 0.085 0.000 1.334 490 G CA -0.435 44.741 45.100 0.126 0.000 0.981 490 G HN 0.545 nan 8.290 nan 0.000 0.491 491 V N 3.128 123.131 119.914 0.149 0.000 2.444 491 V HA 0.600 4.720 4.120 0.001 0.000 0.294 491 V C -0.660 175.524 176.094 0.150 0.000 1.022 491 V CA -0.597 61.762 62.300 0.099 0.000 0.850 491 V CB 1.362 33.225 31.823 0.067 0.000 0.992 491 V HN 0.888 nan 8.190 nan 0.000 0.426 492 H N 5.406 124.443 119.070 -0.056 0.000 3.094 492 H HA 0.287 4.843 4.556 0.001 0.000 0.346 492 H C -2.483 172.796 175.328 -0.082 0.000 1.238 492 H CA -1.142 54.848 56.048 -0.097 0.000 1.209 492 H CB 3.483 33.094 29.762 -0.251 0.000 1.911 492 H HN 0.251 nan 8.280 nan 0.000 0.540 493 P HA -0.114 nan 4.420 nan 0.000 0.218 493 P C -0.085 177.232 177.300 0.029 0.000 1.148 493 P CA 1.305 64.325 63.100 -0.134 0.000 0.822 493 P CB 0.268 31.840 31.700 -0.214 0.000 0.784 494 D N -1.228 119.337 120.400 0.275 0.000 2.274 494 D HA 0.040 4.680 4.640 0.001 0.000 0.239 494 D C 1.362 177.688 176.300 0.042 0.000 1.104 494 D CA -0.399 53.691 54.000 0.151 0.000 0.840 494 D CB 0.767 41.638 40.800 0.119 0.000 1.100 494 D HN 0.070 nan 8.370 nan 0.000 0.477 495 Q N 1.742 121.532 119.800 -0.017 0.000 2.167 495 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 495 Q C 1.008 176.953 176.000 -0.092 0.000 0.970 495 Q CA 1.402 57.174 55.803 -0.052 0.000 0.855 495 Q CB -0.339 28.376 28.738 -0.038 0.000 0.911 495 Q HN 0.476 nan 8.270 nan 0.000 0.438 496 T N 0.804 115.303 114.554 -0.092 0.000 2.746 496 T HA -0.093 4.257 4.350 0.001 0.000 0.267 496 T C 2.044 176.614 174.700 -0.217 0.000 1.039 496 T CA 1.367 63.399 62.100 -0.114 0.000 1.142 496 T CB -0.481 68.336 68.868 -0.086 0.000 0.866 496 T HN 0.130 nan 8.240 nan 0.000 0.444 497 V N 1.804 121.533 119.914 -0.309 0.000 2.515 497 V HA -0.087 4.034 4.120 0.001 0.000 0.250 497 V C 2.998 178.741 176.094 -0.586 0.000 1.058 497 V CA 1.371 63.343 62.300 -0.547 0.000 1.064 497 V CB -1.288 29.958 31.823 -0.961 0.000 0.675 497 V HN 0.585 nan 8.190 nan 0.000 0.461 498 A N 0.202 122.796 122.820 -0.375 0.000 1.902 498 A HA -0.104 4.217 4.320 0.001 0.000 0.217 498 A C 2.446 179.960 177.584 -0.117 0.000 1.181 498 A CA 1.987 53.897 52.037 -0.211 0.000 0.623 498 A CB -0.737 18.205 19.000 -0.096 0.000 0.818 498 A HN 0.551 nan 8.150 nan 0.000 0.443 499 A N -0.554 122.170 122.820 -0.160 0.000 1.902 499 A HA -0.003 4.318 4.320 0.001 0.000 0.217 499 A C 2.238 179.821 177.584 -0.001 0.000 1.181 499 A CA 1.788 53.719 52.037 -0.176 0.000 0.623 499 A CB -0.943 17.767 19.000 -0.482 0.000 0.818 499 A HN 0.376 nan 8.150 nan 0.000 0.443 500 V N -0.292 119.568 119.914 -0.091 0.000 2.261 500 V HA -0.324 3.796 4.120 0.001 0.000 0.246 500 V C 2.304 178.494 176.094 0.160 0.000 1.047 500 V CA 2.295 64.533 62.300 -0.104 0.000 1.015 500 V CB -1.201 30.364 31.823 -0.430 0.000 0.642 500 V HN 0.717 nan 8.190 nan 0.000 0.446 501 H N -0.104 118.954 119.070 -0.020 0.000 2.289 501 H HA -0.233 4.324 4.556 0.001 0.000 0.296 501 H C 2.330 177.717 175.328 0.100 0.000 1.091 501 H CA 1.346 57.415 56.048 0.036 0.000 1.274 501 H CB -0.108 29.665 29.762 0.019 0.000 1.364 501 H HN 0.481 nan 8.280 nan 0.000 0.490 502 A N 0.322 123.293 122.820 0.252 0.000 2.024 502 A HA -0.166 4.154 4.320 0.001 0.000 0.220 502 A C 2.397 180.200 177.584 0.366 0.000 1.164 502 A CA 1.972 54.164 52.037 0.260 0.000 0.643 502 A CB -0.647 18.472 19.000 0.198 0.000 0.806 502 A HN 0.399 nan 8.150 nan 0.000 0.451 503 T N -0.881 113.911 114.554 0.396 0.000 2.896 503 T HA -0.076 4.275 4.350 0.001 0.000 0.263 503 T C 1.827 176.639 174.700 0.187 0.000 1.050 503 T CA 1.178 63.516 62.100 0.397 0.000 1.140 503 T CB -0.132 69.079 68.868 0.572 0.000 0.877 503 T HN 0.684 nan 8.240 nan 0.000 0.457 504 E N 1.200 121.517 120.200 0.196 0.000 2.110 504 E HA -0.150 4.200 4.350 0.001 0.000 0.193 504 E C 2.176 178.817 176.600 0.068 0.000 0.988 504 E CA 0.970 57.439 56.400 0.115 0.000 0.804 504 E CB 0.029 29.796 29.700 0.111 0.000 0.745 504 E HN 0.360 nan 8.360 nan 0.000 0.458 505 K N 0.236 120.693 120.400 0.095 0.000 2.057 505 K HA -0.148 4.172 4.320 0.001 0.000 0.207 505 K C 2.307 178.956 176.600 0.082 0.000 1.049 505 K CA 1.414 57.753 56.287 0.088 0.000 0.931 505 K CB -0.174 32.400 32.500 0.122 0.000 0.714 505 K HN 0.214 nan 8.250 nan 0.000 0.440 506 M N 1.207 120.854 119.600 0.078 0.000 2.065 506 M HA -0.213 4.268 4.480 0.001 0.000 0.259 506 M C 1.889 178.131 176.300 -0.096 0.000 1.069 506 M CA 1.716 56.996 55.300 -0.033 0.000 1.110 506 M CB -0.519 31.779 32.600 -0.505 0.000 1.328 506 M HN 0.183 nan 8.290 nan 0.000 0.405 507 L N 0.558 121.708 121.223 -0.122 0.000 2.042 507 L HA -0.291 4.049 4.340 0.001 0.000 0.210 507 L C 2.308 179.128 176.870 -0.084 0.000 1.076 507 L CA 1.425 56.187 54.840 -0.130 0.000 0.749 507 L CB -0.960 41.027 42.059 -0.120 0.000 0.893 507 L HN 0.416 nan 8.230 nan 0.000 0.432 508 N N -0.538 118.143 118.700 -0.033 0.000 2.331 508 N HA -0.169 4.572 4.740 0.001 0.000 0.180 508 N C 1.857 177.362 175.510 -0.008 0.000 1.019 508 N CA 0.960 54.007 53.050 -0.004 0.000 0.881 508 N CB -0.026 38.472 38.487 0.019 0.000 0.972 508 N HN 0.474 nan 8.380 nan 0.000 0.435 509 Q N 0.325 120.113 119.800 -0.021 0.000 2.119 509 Q HA 0.054 4.395 4.340 0.001 0.000 0.201 509 Q C 1.894 177.839 176.000 -0.093 0.000 0.972 509 Q CA 0.751 56.523 55.803 -0.052 0.000 0.847 509 Q CB 0.142 28.843 28.738 -0.062 0.000 0.903 509 Q HN 0.316 nan 8.270 nan 0.000 0.433 510 I N -0.171 120.340 120.570 -0.098 0.000 3.030 510 I HA -0.115 4.056 4.170 0.001 0.000 0.270 510 I C 1.002 177.089 176.117 -0.050 0.000 1.211 510 I CA 0.482 61.722 61.300 -0.100 0.000 1.479 510 I CB 0.507 38.449 38.000 -0.098 0.000 1.105 510 I HN 0.142 nan 8.210 nan 0.000 0.447 511 L N -0.251 120.953 121.223 -0.031 0.000 2.728 511 L HA 0.174 4.515 4.340 0.001 0.000 0.238 511 L C 0.518 177.430 176.870 0.070 0.000 1.143 511 L CA -0.198 54.656 54.840 0.022 0.000 0.937 511 L CB -0.046 42.013 42.059 0.000 0.000 1.225 511 L HN 0.089 nan 8.230 nan 0.000 0.507 512 Q N 1.985 121.811 119.800 0.044 0.000 2.289 512 Q HA 0.165 4.506 4.340 0.001 0.000 0.273 512 Q C -2.116 173.935 176.000 0.086 0.000 1.029 512 Q CA -1.219 54.618 55.803 0.055 0.000 0.896 512 Q CB 0.612 29.368 28.738 0.030 0.000 1.182 512 Q HN -0.029 nan 8.270 nan 0.000 0.385 513 P HA -0.099 nan 4.420 nan 0.000 0.266 513 P C -0.871 176.527 177.300 0.164 0.000 1.195 513 P CA -0.211 62.958 63.100 0.115 0.000 0.768 513 P CB 0.359 32.103 31.700 0.074 0.000 0.838 514 W N 4.241 125.535 121.300 -0.010 0.000 2.435 514 W HA -0.122 4.538 4.660 0.001 0.000 0.337 514 W C 1.370 177.881 176.519 -0.012 0.000 1.300 514 W CA -0.257 57.079 57.345 -0.014 0.000 1.298 514 W CB 0.626 30.079 29.460 -0.012 0.000 1.217 514 W HN 0.591 nan 8.180 nan 0.000 0.565 515 Q N 5.403 124.779 119.800 -0.707 0.000 2.181 515 Q HA -0.185 4.155 4.340 0.001 0.000 0.205 515 Q C 1.118 176.634 176.000 -0.806 0.000 0.980 515 Q CA 1.033 56.403 55.803 -0.721 0.000 0.862 515 Q CB 0.097 28.425 28.738 -0.685 0.000 0.905 515 Q HN 0.523 nan 8.270 nan 0.000 0.429 516 I N 0.000 119.717 120.570 -1.421 0.000 2.984 516 I HA 0.000 4.171 4.170 0.001 0.000 0.288 516 I CA 0.000 60.865 61.300 -0.725 0.000 1.566 516 I CB 0.000 37.834 38.000 -0.276 0.000 1.214 516 I HN 0.000 nan 8.210 nan 0.000 0.494