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 2i7s_1_C DATA FIRST_RESID 401 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGHLTLK 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 401 A HA 0.000 nan 4.320 nan 0.000 0.244 401 A C 0.000 177.582 177.584 -0.004 0.000 1.274 401 A CA 0.000 52.037 52.037 0.001 0.000 0.836 401 A CB 0.000 19.004 19.000 0.007 0.000 0.831 402 Q N 0.280 120.087 119.800 0.012 0.000 2.413 402 Q HA 0.386 4.726 4.340 -0.001 0.000 0.258 402 Q C -0.694 175.335 176.000 0.050 0.000 1.037 402 Q CA -0.175 55.631 55.803 0.005 0.000 0.764 402 Q CB 1.077 29.821 28.738 0.010 0.000 1.217 402 Q HN 0.692 nan 8.270 nan 0.000 0.490 403 c N 1.499 120.087 118.600 -0.020 0.000 2.470 403 c HA 0.391 4.960 4.570 -0.001 0.000 0.311 403 c C 0.635 174.440 174.090 -0.475 0.000 1.387 403 c CA -0.262 56.066 56.329 -0.002 0.000 1.783 403 c CB -1.012 41.485 42.510 -0.022 0.000 2.416 403 c HN 0.723 nan 8.230 nan 0.000 0.558 404 S N -0.979 114.384 115.700 -0.562 0.000 2.596 404 S HA 0.804 5.274 4.470 -0.001 0.000 0.270 404 S C -1.405 172.847 174.600 -0.580 0.000 1.155 404 S CA -0.596 57.053 58.200 -0.917 0.000 0.827 404 S CB 1.843 64.719 63.200 -0.541 0.000 1.130 404 S HN 0.160 nan 8.310 nan 0.000 0.467 405 V N 0.655 120.229 119.914 -0.566 0.000 2.971 405 V HA 0.609 4.729 4.120 -0.001 0.000 0.309 405 V C -2.056 173.854 176.094 -0.307 0.000 1.130 405 V CA -0.633 61.496 62.300 -0.284 0.000 0.964 405 V CB 2.246 33.991 31.823 -0.131 0.000 1.029 405 V HN 1.042 nan 8.190 nan 0.000 0.427 406 D N 5.811 126.085 120.400 -0.210 0.000 2.329 406 D HA 0.592 5.232 4.640 -0.001 0.000 0.232 406 D C -0.447 175.759 176.300 -0.156 0.000 1.088 406 D CA 0.295 54.187 54.000 -0.180 0.000 0.835 406 D CB 1.426 42.155 40.800 -0.118 0.000 1.078 406 D HN 0.472 nan 8.370 nan 0.000 0.495 407 I N 1.510 121.973 120.570 -0.179 0.000 2.608 407 I HA 0.296 4.465 4.170 -0.001 0.000 0.295 407 I C -0.142 175.967 176.117 -0.014 0.000 1.049 407 I CA -0.882 60.340 61.300 -0.130 0.000 1.063 407 I CB 2.063 39.889 38.000 -0.291 0.000 1.248 407 I HN 0.003 nan 8.210 nan 0.000 0.424 408 Q N 2.961 122.801 119.800 0.066 0.000 2.365 408 Q HA 0.638 4.978 4.340 -0.001 0.000 0.269 408 Q C -0.372 175.727 176.000 0.164 0.000 1.061 408 Q CA -0.777 55.086 55.803 0.100 0.000 0.816 408 Q CB 2.891 31.663 28.738 0.056 0.000 1.325 408 Q HN 0.843 nan 8.270 nan 0.000 0.446 409 G N 1.818 110.652 108.800 0.057 0.000 2.557 409 G HA2 0.465 4.425 3.960 -0.001 0.000 0.310 409 G HA3 0.465 4.425 3.960 -0.001 0.000 0.310 409 G C -0.798 173.894 174.900 -0.348 0.000 1.328 409 G CA -0.413 44.520 45.100 -0.279 0.000 0.945 409 G HN 0.633 nan 8.290 nan 0.000 0.494 410 N N 0.441 118.972 118.700 -0.283 0.000 2.813 410 N HA 0.322 5.062 4.740 -0.001 0.000 0.320 410 N C 0.086 175.591 175.510 -0.009 0.000 1.315 410 N CA -0.957 52.012 53.050 -0.135 0.000 0.871 410 N CB 0.866 39.324 38.487 -0.048 0.000 1.241 410 N HN 0.112 nan 8.380 nan 0.000 0.602 411 D N -1.189 119.248 120.400 0.061 0.000 2.363 411 D HA -0.019 4.621 4.640 -0.001 0.000 0.220 411 D C 0.330 176.631 176.300 0.002 0.000 0.994 411 D CA 0.910 54.956 54.000 0.078 0.000 0.890 411 D CB 0.007 40.856 40.800 0.082 0.000 0.906 411 D HN 0.460 nan 8.370 nan 0.000 0.530 412 Q N -0.479 119.300 119.800 -0.034 0.000 2.246 412 Q HA 0.294 4.634 4.340 -0.001 0.000 0.202 412 Q C 0.493 176.418 176.000 -0.125 0.000 0.883 412 Q CA -0.207 55.559 55.803 -0.062 0.000 0.952 412 Q CB 0.097 28.808 28.738 -0.046 0.000 1.078 412 Q HN 0.100 nan 8.270 nan 0.000 0.493 413 M N 0.327 119.818 119.600 -0.182 0.000 2.427 413 M HA -0.286 4.193 4.480 -0.001 0.000 0.204 413 M C -1.449 174.639 176.300 -0.353 0.000 0.413 413 M CA 0.631 55.725 55.300 -0.343 0.000 0.507 413 M CB -0.491 31.884 32.600 -0.376 0.000 1.823 413 M HN 0.173 nan 8.290 nan 0.000 0.859 414 Q N 0.004 119.604 119.800 -0.334 0.000 2.397 414 Q HA 0.545 4.884 4.340 -0.001 0.000 0.275 414 Q C -0.992 174.848 176.000 -0.266 0.000 1.090 414 Q CA -0.662 54.988 55.803 -0.255 0.000 0.809 414 Q CB 1.798 30.474 28.738 -0.103 0.000 1.362 414 Q HN 0.241 nan 8.270 nan 0.000 0.431 415 F N 2.026 121.930 119.950 -0.077 0.000 2.371 415 F HA 0.121 4.648 4.527 -0.000 0.000 0.329 415 F C 1.432 177.250 175.800 0.029 0.000 1.107 415 F CA -0.871 57.130 58.000 0.002 0.000 1.137 415 F CB 0.535 39.632 39.000 0.163 0.000 1.214 415 F HN 0.501 nan 8.300 nan 0.000 0.536 416 N N -0.039 118.808 118.700 0.245 0.000 2.346 416 N HA 0.066 4.806 4.740 -0.001 0.000 0.225 416 N C -0.355 175.235 175.510 0.133 0.000 1.144 416 N CA 0.112 53.244 53.050 0.137 0.000 0.837 416 N CB 0.420 38.955 38.487 0.080 0.000 1.069 416 N HN 0.539 nan 8.380 nan 0.000 0.487 417 T N 0.025 114.698 114.554 0.199 0.000 2.893 417 T HA 0.221 4.571 4.350 -0.001 0.000 0.337 417 T C -1.257 173.652 174.700 0.348 0.000 1.587 417 T CA -0.680 61.542 62.100 0.203 0.000 1.066 417 T CB 0.579 69.525 68.868 0.130 0.000 1.414 417 T HN 0.313 nan 8.240 nan 0.000 0.488 418 N N 1.399 120.288 118.700 0.315 0.000 2.197 418 N HA 0.473 5.213 4.740 -0.001 0.000 0.228 418 N C -0.460 175.255 175.510 0.341 0.000 1.212 418 N CA -0.105 53.131 53.050 0.311 0.000 0.883 418 N CB 1.171 39.757 38.487 0.165 0.000 1.107 418 N HN 0.735 nan 8.380 nan 0.000 0.519 419 A N 0.578 123.639 122.820 0.401 0.000 2.456 419 A HA 0.675 4.995 4.320 -0.001 0.000 0.288 419 A C -1.473 176.285 177.584 0.290 0.000 1.042 419 A CA -0.603 51.643 52.037 0.350 0.000 0.738 419 A CB 0.858 19.990 19.000 0.221 0.000 1.266 419 A HN 0.174 nan 8.150 nan 0.000 0.407 420 I N 2.255 123.012 120.570 0.311 0.000 2.466 420 I HA 0.471 4.641 4.170 -0.001 0.000 0.289 420 I C -0.279 175.896 176.117 0.097 0.000 1.026 420 I CA -0.459 60.935 61.300 0.158 0.000 1.078 420 I CB 2.746 40.806 38.000 0.101 0.000 1.249 420 I HN 0.667 nan 8.210 nan 0.000 0.429 421 T N 3.783 118.352 114.554 0.025 0.000 2.779 421 T HA 0.523 4.873 4.350 -0.001 0.000 0.280 421 T C -0.342 174.266 174.700 -0.153 0.000 0.987 421 T CA -0.727 61.359 62.100 -0.023 0.000 0.966 421 T CB 1.714 70.593 68.868 0.018 0.000 0.933 421 T HN 0.145 nan 8.240 nan 0.000 0.442 422 V N 3.511 123.279 119.914 -0.243 0.000 2.333 422 V HA 0.202 4.321 4.120 -0.001 0.000 0.274 422 V C 0.542 176.546 176.094 -0.150 0.000 1.028 422 V CA -0.866 61.194 62.300 -0.400 0.000 0.851 422 V CB 0.923 32.435 31.823 -0.518 0.000 1.000 422 V HN 0.933 nan 8.190 nan 0.000 0.456 423 D N 4.508 124.865 120.400 -0.072 0.000 2.531 423 D HA -0.038 4.602 4.640 -0.001 0.000 0.239 423 D C 1.176 177.467 176.300 -0.015 0.000 1.144 423 D CA 0.383 54.374 54.000 -0.015 0.000 0.869 423 D CB 0.895 41.706 40.800 0.018 0.000 1.160 423 D HN 0.463 nan 8.370 nan 0.000 0.484 424 K N 1.565 121.963 120.400 -0.005 0.000 2.280 424 K HA -0.114 4.206 4.320 -0.001 0.000 0.202 424 K C 1.720 178.323 176.600 0.005 0.000 1.047 424 K CA 0.888 57.176 56.287 0.002 0.000 0.942 424 K CB 0.007 32.514 32.500 0.010 0.000 0.739 424 K HN 0.467 nan 8.250 nan 0.000 0.457 425 S N -0.118 115.585 115.700 0.006 0.000 2.603 425 S HA -0.033 4.437 4.470 -0.001 0.000 0.229 425 S C 0.808 175.411 174.600 0.005 0.000 0.972 425 S CA -0.210 57.993 58.200 0.006 0.000 0.935 425 S CB -0.491 62.713 63.200 0.006 0.000 0.769 425 S HN 0.127 nan 8.310 nan 0.000 0.536 426 c N 2.737 121.341 118.600 0.007 0.000 2.435 426 c HA 0.413 4.982 4.570 -0.001 0.000 0.375 426 c C 1.712 175.798 174.090 -0.006 0.000 1.281 426 c CA -0.810 55.523 56.329 0.007 0.000 1.963 426 c CB 0.854 43.388 42.510 0.040 0.000 2.490 426 c HN 0.604 nan 8.230 nan 0.000 0.557 427 K N 1.595 121.986 120.400 -0.015 0.000 2.167 427 K HA 0.017 4.337 4.320 -0.001 0.000 0.203 427 K C 0.367 176.945 176.600 -0.037 0.000 1.052 427 K CA 1.288 57.565 56.287 -0.018 0.000 0.956 427 K CB 0.248 32.738 32.500 -0.016 0.000 0.735 427 K HN 0.774 nan 8.250 nan 0.000 0.451 428 Q N -0.831 118.929 119.800 -0.066 0.000 2.456 428 Q HA 0.347 4.687 4.340 -0.001 0.000 0.283 428 Q C -1.774 174.129 176.000 -0.163 0.000 1.084 428 Q CA -0.847 54.875 55.803 -0.134 0.000 0.801 428 Q CB 2.130 30.795 28.738 -0.122 0.000 1.434 428 Q HN 0.025 nan 8.270 nan 0.000 0.419 429 F N 0.207 119.803 119.950 -0.590 0.000 2.556 429 F HA 0.535 5.062 4.527 -0.001 0.000 0.314 429 F C -0.982 174.463 175.800 -0.591 0.000 1.106 429 F CA -0.222 57.410 58.000 -0.613 0.000 0.911 429 F CB 2.205 40.762 39.000 -0.738 0.000 1.190 429 F HN 0.342 nan 8.300 nan 0.000 0.448 430 T N 4.853 118.820 114.554 -0.979 0.000 2.824 430 T HA 0.585 4.935 4.350 -0.001 0.000 0.282 430 T C -1.214 173.014 174.700 -0.787 0.000 0.993 430 T CA -0.575 61.126 62.100 -0.665 0.000 0.967 430 T CB 1.671 70.260 68.868 -0.464 0.000 0.960 430 T HN 0.325 nan 8.240 nan 0.000 0.441 431 V N 4.547 124.125 119.914 -0.559 0.000 2.384 431 V HA 0.401 4.521 4.120 -0.001 0.000 0.287 431 V C -0.336 175.490 176.094 -0.448 0.000 1.020 431 V CA -1.021 60.883 62.300 -0.661 0.000 0.850 431 V CB 1.375 32.514 31.823 -1.140 0.000 0.987 431 V HN 0.777 nan 8.190 nan 0.000 0.436 432 N N 4.795 123.268 118.700 -0.378 0.000 2.527 432 N HA 0.378 5.118 4.740 -0.001 0.000 0.236 432 N C -0.791 174.602 175.510 -0.194 0.000 0.999 432 N CA -0.382 52.528 53.050 -0.233 0.000 0.935 432 N CB 2.108 40.480 38.487 -0.191 0.000 1.132 432 N HN 0.513 nan 8.380 nan 0.000 0.511 433 L N 2.196 123.344 121.223 -0.124 0.000 2.307 433 L HA 0.510 4.850 4.340 -0.001 0.000 0.282 433 L C 0.134 177.031 176.870 0.046 0.000 1.051 433 L CA -0.134 54.691 54.840 -0.025 0.000 0.804 433 L CB 1.087 43.187 42.059 0.067 0.000 1.197 433 L HN 0.511 nan 8.230 nan 0.000 0.431 434 S N 2.610 118.357 115.700 0.080 0.000 2.627 434 S HA 0.526 4.996 4.470 -0.001 0.000 0.283 434 S C -0.968 173.741 174.600 0.182 0.000 1.127 434 S CA -0.720 57.550 58.200 0.116 0.000 0.863 434 S CB 1.458 64.700 63.200 0.069 0.000 1.121 434 S HN 0.748 nan 8.310 nan 0.000 0.479 435 H N 2.220 121.355 119.070 0.107 0.000 2.791 435 H HA 0.425 4.981 4.556 -0.001 0.000 0.272 435 H C -2.438 172.937 175.328 0.077 0.000 1.188 435 H CA -2.132 53.992 56.048 0.126 0.000 1.436 435 H CB 1.537 31.372 29.762 0.121 0.000 1.467 435 H HN 0.471 nan 8.280 nan 0.000 0.500 436 P HA 0.109 nan 4.420 nan 0.000 0.256 436 P C 0.786 178.209 177.300 0.205 0.000 1.335 436 P CA 0.164 63.370 63.100 0.176 0.000 0.808 436 P CB 0.268 32.026 31.700 0.098 0.000 1.305 437 G N 0.378 109.419 108.800 0.401 0.000 2.583 437 G HA2 0.179 4.138 3.960 -0.001 0.000 0.280 437 G HA3 0.179 4.138 3.960 -0.001 0.000 0.280 437 G C 0.420 175.378 174.900 0.096 0.000 1.376 437 G CA -0.506 44.749 45.100 0.258 0.000 1.043 437 G HN 0.040 nan 8.290 nan 0.000 0.538 438 N N -1.711 117.018 118.700 0.049 0.000 2.227 438 N HA 0.212 4.952 4.740 -0.001 0.000 0.196 438 N C 0.254 175.734 175.510 -0.051 0.000 1.142 438 N CA -0.253 52.790 53.050 -0.010 0.000 0.887 438 N CB 0.472 38.963 38.487 0.006 0.000 1.022 438 N HN 0.171 nan 8.380 nan 0.000 0.500 439 L N 2.295 123.486 121.223 -0.054 0.000 2.375 439 L HA 0.425 4.764 4.340 -0.001 0.000 0.271 439 L C -2.039 174.735 176.870 -0.159 0.000 1.107 439 L CA -1.855 52.941 54.840 -0.073 0.000 0.806 439 L CB 0.642 42.684 42.059 -0.029 0.000 1.146 439 L HN -0.108 nan 8.230 nan 0.000 0.447 440 P HA 0.112 nan 4.420 nan 0.000 0.276 440 P C -0.130 177.118 177.300 -0.087 0.000 1.252 440 P CA -0.616 62.424 63.100 -0.101 0.000 0.802 440 P CB 1.193 32.869 31.700 -0.040 0.000 1.035 441 K N 1.076 121.444 120.400 -0.053 0.000 2.113 441 K HA -0.203 4.117 4.320 -0.001 0.000 0.208 441 K C 1.630 178.323 176.600 0.154 0.000 1.047 441 K CA 2.049 58.349 56.287 0.021 0.000 0.928 441 K CB -0.319 32.219 32.500 0.064 0.000 0.716 441 K HN 0.511 nan 8.250 nan 0.000 0.446 442 N N -0.339 118.456 118.700 0.158 0.000 2.550 442 N HA -0.091 4.648 4.740 -0.001 0.000 0.186 442 N C 1.113 176.826 175.510 0.339 0.000 1.110 442 N CA 0.909 54.122 53.050 0.271 0.000 0.912 442 N CB 0.222 38.800 38.487 0.152 0.000 0.968 442 N HN 0.030 nan 8.380 nan 0.000 0.448 443 V N -1.061 118.946 119.914 0.154 0.000 3.539 443 V HA 0.302 4.422 4.120 -0.001 0.000 0.262 443 V C 0.526 176.514 176.094 -0.177 0.000 1.381 443 V CA 0.350 62.717 62.300 0.112 0.000 1.060 443 V CB 0.081 31.946 31.823 0.070 0.000 0.842 443 V HN 0.248 nan 8.190 nan 0.000 0.445 444 M N 0.963 120.358 119.600 -0.343 0.000 3.637 444 M HA 0.532 5.012 4.480 -0.001 0.000 0.452 444 M C 0.314 176.241 176.300 -0.623 0.000 1.718 444 M CA -0.416 54.610 55.300 -0.457 0.000 0.690 444 M CB 0.316 32.822 32.600 -0.157 0.000 1.448 444 M HN 0.134 nan 8.290 nan 0.000 0.524 445 G N 0.451 108.794 108.800 -0.762 0.000 2.527 445 G HA2 0.446 4.406 3.960 -0.001 0.000 0.248 445 G HA3 0.446 4.406 3.960 -0.001 0.000 0.248 445 G C -0.883 173.845 174.900 -0.287 0.000 1.231 445 G CA -0.083 44.852 45.100 -0.273 0.000 0.838 445 G HN 0.586 nan 8.290 nan 0.000 0.570 446 H N 0.377 119.580 119.070 0.222 0.000 2.717 446 H HA 0.389 4.945 4.556 -0.001 0.000 0.366 446 H C -0.166 175.332 175.328 0.283 0.000 1.132 446 H CA -0.870 55.312 56.048 0.225 0.000 1.180 446 H CB 2.268 32.103 29.762 0.122 0.000 1.678 446 H HN 0.692 nan 8.280 nan 0.000 0.537 447 N N 0.359 119.331 118.700 0.454 0.000 2.761 447 N HA 0.272 5.012 4.740 -0.001 0.000 0.283 447 N C -1.526 174.288 175.510 0.505 0.000 1.377 447 N CA -0.996 52.295 53.050 0.402 0.000 0.791 447 N CB 1.747 40.414 38.487 0.301 0.000 1.540 447 N HN 0.630 nan 8.380 nan 0.000 0.539 448 W N 0.754 122.175 121.300 0.201 0.000 2.554 448 W HA 0.687 5.347 4.660 -0.000 0.000 0.324 448 W C -1.914 174.587 176.519 -0.031 0.000 1.018 448 W CA -0.513 56.903 57.345 0.117 0.000 1.243 448 W CB 1.089 30.544 29.460 -0.007 0.000 1.345 448 W HN 0.358 nan 8.180 nan 0.000 0.441 449 V N 7.292 126.829 119.914 -0.628 0.000 2.656 449 V HA 0.516 4.636 4.120 -0.001 0.000 0.307 449 V C -1.047 174.266 176.094 -1.303 0.000 1.051 449 V CA -1.060 60.766 62.300 -0.791 0.000 0.893 449 V CB 1.575 32.977 31.823 -0.702 0.000 0.999 449 V HN 0.396 nan 8.190 nan 0.000 0.426 450 L N 4.306 125.012 121.223 -0.862 0.000 2.341 450 L HA 0.927 5.266 4.340 -0.001 0.000 0.278 450 L C -0.047 176.663 176.870 -0.267 0.000 1.005 450 L CA 0.505 54.949 54.840 -0.660 0.000 0.818 450 L CB 1.808 43.505 42.059 -0.604 0.000 1.259 450 L HN 0.970 nan 8.230 nan 0.000 0.418 451 S N 1.190 116.895 115.700 0.009 0.000 2.656 451 S HA 0.665 5.135 4.470 -0.001 0.000 0.273 451 S C -0.394 174.376 174.600 0.283 0.000 1.168 451 S CA -0.145 58.160 58.200 0.176 0.000 0.817 451 S CB 0.903 64.264 63.200 0.269 0.000 1.146 451 S HN 0.930 nan 8.310 nan 0.000 0.475 452 T N -0.707 113.975 114.554 0.214 0.000 2.903 452 T HA 0.491 4.840 4.350 -0.001 0.000 0.314 452 T C 1.658 176.378 174.700 0.033 0.000 1.078 452 T CA -0.071 62.063 62.100 0.057 0.000 1.114 452 T CB 0.241 69.088 68.868 -0.035 0.000 0.987 452 T HN 1.441 nan 8.240 nan 0.000 0.548 453 A N 2.101 124.900 122.820 -0.034 0.000 1.933 453 A HA 0.183 4.503 4.320 -0.001 0.000 0.218 453 A C 2.647 180.199 177.584 -0.054 0.000 1.175 453 A CA 1.627 53.647 52.037 -0.029 0.000 0.628 453 A CB -1.421 17.570 19.000 -0.016 0.000 0.814 453 A HN 1.300 nan 8.150 nan 0.000 0.444 454 A N -0.845 121.944 122.820 -0.053 0.000 2.067 454 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 454 A C 1.582 179.138 177.584 -0.046 0.000 1.158 454 A CA 1.716 53.723 52.037 -0.050 0.000 0.661 454 A CB -0.284 18.689 19.000 -0.045 0.000 0.801 454 A HN 0.402 nan 8.150 nan 0.000 0.452 455 D N -1.519 118.864 120.400 -0.029 0.000 2.367 455 D HA 0.054 4.693 4.640 -0.001 0.000 0.207 455 D C 1.703 177.976 176.300 -0.046 0.000 1.034 455 D CA 0.323 54.315 54.000 -0.013 0.000 0.861 455 D CB -0.081 40.740 40.800 0.035 0.000 0.943 455 D HN 0.498 nan 8.370 nan 0.000 0.515 456 M N 0.356 119.884 119.600 -0.121 0.000 2.073 456 M HA -0.307 4.172 4.480 -0.001 0.000 0.258 456 M C 2.049 178.121 176.300 -0.381 0.000 1.070 456 M CA 1.700 56.765 55.300 -0.392 0.000 1.103 456 M CB 0.154 32.410 32.600 -0.574 0.000 1.321 456 M HN -0.172 nan 8.290 nan 0.000 0.405 457 Q N 0.144 119.797 119.800 -0.246 0.000 2.084 457 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 457 Q C 1.871 177.797 176.000 -0.123 0.000 0.978 457 Q CA 2.350 58.040 55.803 -0.188 0.000 0.844 457 Q CB -1.007 27.653 28.738 -0.130 0.000 0.898 457 Q HN 0.657 nan 8.270 nan 0.000 0.426 458 G N -0.574 108.177 108.800 -0.082 0.000 2.418 458 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 458 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 458 G C 1.457 176.345 174.900 -0.019 0.000 1.158 458 G CA 1.029 46.105 45.100 -0.040 0.000 0.771 458 G HN 0.310 nan 8.290 nan 0.000 0.545 459 V N 0.443 120.353 119.914 -0.007 0.000 2.343 459 V HA -0.170 3.950 4.120 -0.001 0.000 0.247 459 V C 3.015 179.149 176.094 0.068 0.000 1.051 459 V CA 1.455 63.796 62.300 0.069 0.000 1.036 459 V CB -0.372 31.568 31.823 0.194 0.000 0.654 459 V HN 0.245 nan 8.190 nan 0.000 0.451 460 V N -0.200 119.696 119.914 -0.030 0.000 2.261 460 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 460 V C 2.589 178.672 176.094 -0.018 0.000 1.047 460 V CA 2.730 65.012 62.300 -0.031 0.000 1.015 460 V CB -0.929 30.796 31.823 -0.163 0.000 0.642 460 V HN 0.602 nan 8.190 nan 0.000 0.446 461 T N -0.375 114.157 114.554 -0.038 0.000 2.708 461 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 461 T C 1.600 176.300 174.700 -0.001 0.000 1.037 461 T CA 1.695 63.779 62.100 -0.026 0.000 1.146 461 T CB -0.359 68.490 68.868 -0.033 0.000 0.865 461 T HN 0.485 nan 8.240 nan 0.000 0.435 462 D N 0.649 121.056 120.400 0.012 0.000 2.269 462 D HA 0.038 4.678 4.640 -0.001 0.000 0.208 462 D C 2.288 178.615 176.300 0.047 0.000 0.963 462 D CA 0.740 54.754 54.000 0.024 0.000 0.864 462 D CB -0.608 40.206 40.800 0.023 0.000 0.936 462 D HN 0.472 nan 8.370 nan 0.000 0.505 463 G N 1.135 109.975 108.800 0.067 0.000 2.402 463 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.216 463 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.216 463 G C 1.563 176.557 174.900 0.156 0.000 1.162 463 G CA 0.652 45.820 45.100 0.113 0.000 0.777 463 G HN 0.214 nan 8.290 nan 0.000 0.539 464 M N 0.992 120.643 119.600 0.085 0.000 2.080 464 M HA 0.011 4.491 4.480 -0.001 0.000 0.260 464 M C 2.653 179.018 176.300 0.109 0.000 1.068 464 M CA 1.888 57.235 55.300 0.079 0.000 1.109 464 M CB -0.104 32.464 32.600 -0.053 0.000 1.342 464 M HN 0.252 nan 8.290 nan 0.000 0.405 465 A N -0.670 122.181 122.820 0.051 0.000 2.121 465 A HA -0.066 4.254 4.320 -0.001 0.000 0.218 465 A C 1.996 179.595 177.584 0.026 0.000 1.154 465 A CA 1.721 53.777 52.037 0.031 0.000 0.679 465 A CB -0.613 18.395 19.000 0.013 0.000 0.795 465 A HN 0.643 nan 8.150 nan 0.000 0.458 466 S N -1.051 114.671 115.700 0.037 0.000 2.414 466 S HA 0.393 4.863 4.470 -0.001 0.000 0.227 466 S C 1.156 175.719 174.600 -0.062 0.000 1.022 466 S CA 0.696 58.895 58.200 -0.002 0.000 0.958 466 S CB -0.346 62.859 63.200 0.008 0.000 0.797 466 S HN 1.724 nan 8.310 nan 0.000 0.493 467 G N 0.858 109.606 108.800 -0.086 0.000 2.663 467 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.686 467 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.686 467 G C 0.026 174.452 174.900 -0.790 0.000 1.288 467 G CA -0.280 44.648 45.100 -0.287 0.000 0.836 467 G HN 0.271 nan 8.290 nan 0.000 0.584 468 L N -0.103 120.537 121.223 -0.971 0.000 2.079 468 L HA 0.075 4.415 4.340 -0.001 0.000 0.210 468 L C 2.207 178.807 176.870 -0.450 0.000 1.081 468 L CA 3.085 57.338 54.840 -0.978 0.000 0.752 468 L CB -0.547 41.245 42.059 -0.444 0.000 0.896 468 L HN 0.616 nan 8.230 nan 0.000 0.433 469 D N -0.527 119.705 120.400 -0.280 0.000 2.310 469 D HA -0.103 4.537 4.640 -0.001 0.000 0.212 469 D C 1.317 177.539 176.300 -0.130 0.000 0.965 469 D CA 0.846 54.753 54.000 -0.154 0.000 0.879 469 D CB 0.040 40.777 40.800 -0.104 0.000 0.921 469 D HN 0.226 nan 8.370 nan 0.000 0.510 470 K N 0.624 120.922 120.400 -0.169 0.000 2.493 470 K HA 0.100 4.419 4.320 -0.001 0.000 0.207 470 K C -0.505 176.046 176.600 -0.083 0.000 1.033 470 K CA -0.238 55.989 56.287 -0.099 0.000 1.161 470 K CB 0.242 32.696 32.500 -0.077 0.000 0.873 470 K HN -0.191 nan 8.250 nan 0.000 0.491 471 D N 0.119 120.448 120.400 -0.118 0.000 2.737 471 D HA -0.237 4.403 4.640 -0.001 0.000 0.233 471 D C -0.888 175.459 176.300 0.079 0.000 1.155 471 D CA 0.613 54.600 54.000 -0.022 0.000 0.667 471 D CB -1.353 39.484 40.800 0.062 0.000 1.060 471 D HN 0.332 nan 8.370 nan 0.000 0.427 472 Y N -2.822 117.479 120.300 0.001 0.000 3.225 472 Y HA -0.274 4.275 4.550 -0.000 0.000 0.211 472 Y C 0.453 176.367 175.900 0.023 0.000 1.223 472 Y CA 0.581 58.671 58.100 -0.017 0.000 1.284 472 Y CB -1.525 36.904 38.460 -0.052 0.000 1.367 472 Y HN 0.335 nan 8.280 nan 0.000 0.566 473 L N -0.103 121.191 121.223 0.118 0.000 2.431 473 L HA 0.353 4.693 4.340 -0.001 0.000 0.266 473 L C 0.285 177.191 176.870 0.060 0.000 0.978 473 L CA -1.190 53.710 54.840 0.099 0.000 0.822 473 L CB 1.994 44.107 42.059 0.091 0.000 1.310 473 L HN -0.029 nan 8.230 nan 0.000 0.409 474 K N 3.601 124.036 120.400 0.059 0.000 2.453 474 K HA 0.111 4.430 4.320 -0.001 0.000 0.280 474 K C -2.256 174.363 176.600 0.033 0.000 1.045 474 K CA -1.187 55.123 56.287 0.039 0.000 1.059 474 K CB 0.558 33.082 32.500 0.039 0.000 0.901 474 K HN 0.179 nan 8.250 nan 0.000 0.475 475 P HA -0.029 nan 4.420 nan 0.000 0.264 475 P C -0.977 176.336 177.300 0.022 0.000 1.193 475 P CA 0.309 63.421 63.100 0.020 0.000 0.763 475 P CB 0.394 32.101 31.700 0.011 0.000 0.810 476 D N -0.286 120.128 120.400 0.024 0.000 2.837 476 D HA -0.181 4.459 4.640 -0.001 0.000 0.230 476 D C -0.096 176.219 176.300 0.025 0.000 1.152 476 D CA 1.040 55.054 54.000 0.024 0.000 0.736 476 D CB -1.133 39.679 40.800 0.020 0.000 1.084 476 D HN 0.454 nan 8.370 nan 0.000 0.429 477 D N 0.251 120.669 120.400 0.030 0.000 2.363 477 D HA 0.073 4.713 4.640 -0.001 0.000 0.263 477 D C 1.137 177.456 176.300 0.032 0.000 1.258 477 D CA 0.277 54.296 54.000 0.033 0.000 0.907 477 D CB 0.675 41.501 40.800 0.043 0.000 1.107 477 D HN 0.113 nan 8.370 nan 0.000 0.495 478 S N 3.958 119.676 115.700 0.029 0.000 2.462 478 S HA -0.197 4.272 4.470 -0.001 0.000 0.243 478 S C 1.616 176.237 174.600 0.034 0.000 1.003 478 S CA 0.798 59.016 58.200 0.029 0.000 0.970 478 S CB 0.048 63.264 63.200 0.026 0.000 0.762 478 S HN 0.537 nan 8.310 nan 0.000 0.510 479 R N 0.377 120.901 120.500 0.040 0.000 2.254 479 R HA 0.218 4.558 4.340 -0.001 0.000 0.195 479 R C -0.271 176.061 176.300 0.054 0.000 0.957 479 R CA 0.110 56.241 56.100 0.051 0.000 1.024 479 R CB 0.150 30.484 30.300 0.056 0.000 0.952 479 R HN 0.244 nan 8.270 nan 0.000 0.484 480 V N 1.844 121.781 119.914 0.038 0.000 2.408 480 V HA 0.065 4.184 4.120 -0.001 0.000 0.267 480 V C 1.317 177.395 176.094 -0.027 0.000 1.047 480 V CA 0.134 62.439 62.300 0.008 0.000 0.937 480 V CB 1.290 33.120 31.823 0.012 0.000 0.999 480 V HN 0.190 nan 8.190 nan 0.000 0.472 481 I N 3.642 124.161 120.570 -0.084 0.000 2.400 481 I HA 0.201 4.371 4.170 -0.001 0.000 0.248 481 I C 1.072 177.088 176.117 -0.168 0.000 1.109 481 I CA 1.195 62.410 61.300 -0.141 0.000 1.425 481 I CB 0.198 38.048 38.000 -0.251 0.000 1.094 481 I HN 0.722 nan 8.210 nan 0.000 0.425 482 A N 0.520 123.229 122.820 -0.185 0.000 2.604 482 A HA 0.689 5.009 4.320 -0.001 0.000 0.295 482 A C -1.430 176.164 177.584 0.017 0.000 1.067 482 A CA -0.537 51.465 52.037 -0.057 0.000 0.683 482 A CB 1.368 20.305 19.000 -0.104 0.000 1.281 482 A HN 0.175 nan 8.150 nan 0.000 0.407 483 Q N -0.022 119.852 119.800 0.124 0.000 2.426 483 Q HA 0.677 5.016 4.340 -0.001 0.000 0.278 483 Q C -0.647 175.468 176.000 0.192 0.000 1.007 483 Q CA -0.443 55.443 55.803 0.139 0.000 0.850 483 Q CB 1.561 30.337 28.738 0.064 0.000 1.427 483 Q HN 1.062 nan 8.270 nan 0.000 0.391 484 T N -1.089 113.607 114.554 0.235 0.000 2.862 484 T HA 0.496 4.846 4.350 -0.001 0.000 0.276 484 T C 0.170 174.966 174.700 0.160 0.000 0.974 484 T CA -0.638 61.575 62.100 0.189 0.000 0.966 484 T CB 1.076 70.070 68.868 0.210 0.000 1.072 484 T HN 0.781 nan 8.240 nan 0.000 0.538 485 K N 0.040 120.521 120.400 0.135 0.000 2.117 485 K HA 0.521 4.841 4.320 -0.001 0.000 0.240 485 K C -0.385 176.316 176.600 0.168 0.000 1.031 485 K CA -1.031 55.332 56.287 0.127 0.000 0.909 485 K CB 0.271 32.827 32.500 0.094 0.000 1.097 485 K HN 0.447 nan 8.250 nan 0.000 0.492 486 L N 2.291 123.615 121.223 0.168 0.000 2.367 486 L HA 0.338 4.678 4.340 -0.001 0.000 0.275 486 L C -0.448 176.529 176.870 0.178 0.000 1.129 486 L CA -0.040 54.929 54.840 0.214 0.000 0.839 486 L CB 0.366 42.567 42.059 0.237 0.000 1.133 486 L HN 0.710 nan 8.230 nan 0.000 0.453 487 I N 1.431 122.123 120.570 0.203 0.000 2.892 487 I HA 0.945 5.115 4.170 -0.001 0.000 0.306 487 I C 0.055 176.254 176.117 0.137 0.000 1.078 487 I CA -0.679 60.717 61.300 0.160 0.000 1.032 487 I CB 1.987 40.096 38.000 0.181 0.000 1.229 487 I HN 0.610 nan 8.210 nan 0.000 0.435 488 G N 1.179 109.980 108.800 0.002 0.000 3.016 488 G HA2 0.407 4.367 3.960 -0.001 0.000 0.270 488 G HA3 0.407 4.367 3.960 -0.001 0.000 0.270 488 G C -0.729 173.869 174.900 -0.505 0.000 1.352 488 G CA -0.783 44.172 45.100 -0.242 0.000 1.060 488 G HN 0.808 nan 8.290 nan 0.000 0.538 489 S N -0.859 114.390 115.700 -0.752 0.000 2.931 489 S HA 0.318 4.787 4.470 -0.001 0.000 0.342 489 S C 1.677 176.164 174.600 -0.189 0.000 1.220 489 S CA 1.529 59.415 58.200 -0.524 0.000 1.045 489 S CB -0.585 62.443 63.200 -0.287 0.000 0.758 489 S HN 2.463 nan 8.310 nan 0.000 0.508 490 G N 3.428 112.193 108.800 -0.059 0.000 2.184 490 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.264 490 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.264 490 G C -0.067 174.846 174.900 0.022 0.000 0.975 490 G CA 0.625 45.729 45.100 0.006 0.000 0.642 490 G HN 0.756 nan 8.290 nan 0.000 0.536 491 E N 0.128 120.346 120.200 0.030 0.000 2.292 491 E HA 0.659 5.009 4.350 -0.001 0.000 0.258 491 E C 0.412 177.063 176.600 0.084 0.000 1.115 491 E CA -0.393 56.035 56.400 0.047 0.000 0.929 491 E CB 0.851 30.576 29.700 0.041 0.000 1.161 491 E HN 0.543 nan 8.360 nan 0.000 0.453 492 K N 0.510 120.950 120.400 0.067 0.000 2.556 492 K HA 0.634 4.953 4.320 -0.001 0.000 0.274 492 K C -1.737 174.894 176.600 0.053 0.000 0.966 492 K CA -0.849 55.477 56.287 0.064 0.000 0.865 492 K CB 2.255 34.776 32.500 0.036 0.000 1.444 492 K HN 0.402 nan 8.250 nan 0.000 0.433 493 D N -0.255 120.172 120.400 0.045 0.000 2.706 493 D HA 0.368 5.008 4.640 -0.001 0.000 0.225 493 D C -1.667 174.632 176.300 -0.002 0.000 1.241 493 D CA -0.159 53.861 54.000 0.034 0.000 0.784 493 D CB 2.531 43.372 40.800 0.068 0.000 1.521 493 D HN 0.573 nan 8.370 nan 0.000 0.461 494 S N 0.509 116.196 115.700 -0.022 0.000 2.600 494 S HA 0.826 5.295 4.470 -0.001 0.000 0.300 494 S C -1.358 173.220 174.600 -0.036 0.000 1.087 494 S CA -0.768 57.391 58.200 -0.068 0.000 0.965 494 S CB 1.994 65.138 63.200 -0.092 0.000 1.089 494 S HN 0.418 nan 8.310 nan 0.000 0.496 495 V N 1.801 121.679 119.914 -0.060 0.000 2.808 495 V HA 0.675 4.795 4.120 -0.001 0.000 0.308 495 V C -1.136 174.954 176.094 -0.006 0.000 1.099 495 V CA -0.140 62.171 62.300 0.018 0.000 0.920 495 V CB 2.295 34.193 31.823 0.124 0.000 1.014 495 V HN 0.936 nan 8.190 nan 0.000 0.425 496 T N 7.437 122.003 114.554 0.020 0.000 2.829 496 T HA 0.789 5.139 4.350 -0.001 0.000 0.280 496 T C -0.881 173.881 174.700 0.104 0.000 0.999 496 T CA -0.112 61.966 62.100 -0.038 0.000 0.983 496 T CB 1.048 69.863 68.868 -0.089 0.000 0.968 496 T HN 0.710 nan 8.240 nan 0.000 0.446 497 F N -0.584 119.388 119.950 0.038 0.000 2.629 497 F HA 0.689 5.216 4.527 -0.000 0.000 0.316 497 F C -0.756 175.075 175.800 0.051 0.000 1.081 497 F CA -1.427 56.605 58.000 0.053 0.000 0.954 497 F CB 0.999 40.046 39.000 0.078 0.000 1.337 497 F HN 0.215 nan 8.300 nan 0.000 0.474 498 D N 1.465 122.002 120.400 0.228 0.000 2.264 498 D HA 0.206 4.845 4.640 -0.001 0.000 0.250 498 D C 1.068 177.471 176.300 0.170 0.000 1.113 498 D CA -0.094 53.971 54.000 0.108 0.000 0.871 498 D CB 2.454 43.310 40.800 0.094 0.000 1.167 498 D HN 0.495 nan 8.370 nan 0.000 0.447 499 V N 2.412 122.356 119.914 0.051 0.000 3.241 499 V HA -0.189 3.931 4.120 -0.001 0.000 0.269 499 V C 2.313 178.459 176.094 0.086 0.000 1.151 499 V CA 1.679 64.024 62.300 0.074 0.000 1.158 499 V CB -0.539 31.286 31.823 0.003 0.000 0.764 499 V HN 0.593 nan 8.190 nan 0.000 0.508 500 S N -0.160 115.587 115.700 0.079 0.000 2.515 500 S HA -0.089 4.381 4.470 -0.001 0.000 0.231 500 S C 1.673 176.318 174.600 0.075 0.000 0.987 500 S CA 0.678 58.917 58.200 0.066 0.000 0.936 500 S CB -0.300 62.931 63.200 0.053 0.000 0.766 500 S HN 0.666 nan 8.310 nan 0.000 0.528 501 K N 0.361 120.818 120.400 0.095 0.000 2.426 501 K HA 0.297 4.617 4.320 -0.001 0.000 0.193 501 K C 0.234 176.861 176.600 0.045 0.000 1.028 501 K CA 0.101 56.432 56.287 0.073 0.000 1.047 501 K CB -0.043 32.501 32.500 0.074 0.000 0.821 501 K HN 0.424 nan 8.250 nan 0.000 0.513 502 L N 0.749 121.993 121.223 0.035 0.000 2.416 502 L HA 0.303 4.642 4.340 -0.001 0.000 0.262 502 L C -0.275 176.684 176.870 0.149 0.000 1.093 502 L CA -0.760 54.092 54.840 0.019 0.000 0.801 502 L CB 0.935 42.930 42.059 -0.106 0.000 1.191 502 L HN -0.159 nan 8.230 nan 0.000 0.459 503 K N 0.761 121.333 120.400 0.287 0.000 2.640 503 K HA 0.275 4.595 4.320 -0.001 0.000 0.245 503 K C -1.213 175.495 176.600 0.181 0.000 0.962 503 K CA -0.759 55.645 56.287 0.195 0.000 0.896 503 K CB 1.593 34.191 32.500 0.162 0.000 1.147 503 K HN 0.376 nan 8.250 nan 0.000 0.445 504 E N 0.738 121.012 120.200 0.124 0.000 2.892 504 E HA -0.045 4.304 4.350 -0.001 0.000 0.273 504 E C 1.304 177.945 176.600 0.067 0.000 0.921 504 E CA 1.542 57.997 56.400 0.092 0.000 0.968 504 E CB -0.104 29.632 29.700 0.059 0.000 0.941 504 E HN 0.821 nan 8.360 nan 0.000 0.492 505 G N 1.426 110.255 108.800 0.048 0.000 2.284 505 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.230 505 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.230 505 G C 0.208 175.089 174.900 -0.032 0.000 1.021 505 G CA 0.084 45.190 45.100 0.010 0.000 0.619 505 G HN 0.504 nan 8.290 nan 0.000 0.510 506 E N 0.715 120.884 120.200 -0.052 0.000 2.318 506 E HA 0.454 4.804 4.350 -0.001 0.000 0.265 506 E C -0.223 176.162 176.600 -0.359 0.000 1.069 506 E CA -0.272 55.981 56.400 -0.245 0.000 0.893 506 E CB 0.798 30.274 29.700 -0.373 0.000 1.076 506 E HN 0.261 nan 8.360 nan 0.000 0.414 507 Q N 2.105 121.651 119.800 -0.423 0.000 2.314 507 Q HA 0.287 4.626 4.340 -0.001 0.000 0.259 507 Q C -1.094 174.650 176.000 -0.426 0.000 0.951 507 Q CA -0.388 55.248 55.803 -0.278 0.000 0.909 507 Q CB 0.797 29.466 28.738 -0.114 0.000 1.236 507 Q HN 0.362 nan 8.270 nan 0.000 0.444 508 Y N 1.195 121.546 120.300 0.086 0.000 2.487 508 Y HA 0.545 5.094 4.550 -0.000 0.000 0.337 508 Y C 0.409 176.366 175.900 0.094 0.000 1.076 508 Y CA -0.888 57.258 58.100 0.077 0.000 1.115 508 Y CB 1.452 39.948 38.460 0.059 0.000 1.235 508 Y HN 0.336 nan 8.280 nan 0.000 0.468 509 M N 3.431 123.165 119.600 0.223 0.000 2.465 509 M HA 0.400 4.880 4.480 -0.001 0.000 0.316 509 M C -1.071 175.295 176.300 0.110 0.000 1.121 509 M CA -0.823 54.533 55.300 0.094 0.000 0.934 509 M CB 1.670 34.301 32.600 0.051 0.000 1.692 509 M HN 0.665 nan 8.290 nan 0.000 0.444 510 F N 1.427 121.328 119.950 -0.082 0.000 2.470 510 F HA 0.969 5.496 4.527 -0.000 0.000 0.329 510 F C -1.018 174.692 175.800 -0.150 0.000 1.072 510 F CA -1.137 56.551 58.000 -0.520 0.000 0.989 510 F CB 1.103 39.578 39.000 -0.875 0.000 1.193 510 F HN 0.534 nan 8.300 nan 0.000 0.481 511 F N -0.187 119.693 119.950 -0.116 0.000 2.807 511 F HA 0.537 5.063 4.527 -0.000 0.000 0.316 511 F C -1.436 174.510 175.800 0.243 0.000 1.162 511 F CA -1.866 56.193 58.000 0.099 0.000 0.910 511 F CB 0.368 39.343 39.000 -0.041 0.000 1.314 511 F HN 0.858 nan 8.300 nan 0.000 0.454 512 C N 1.560 121.137 119.300 0.463 0.000 2.350 512 C HA 0.645 5.105 4.460 -0.001 0.000 0.348 512 C C 1.379 176.592 174.990 0.372 0.000 1.260 512 C CA 0.654 59.891 59.018 0.365 0.000 1.966 512 C CB 0.576 28.464 27.740 0.247 0.000 2.380 512 C HN 1.038 nan 8.230 nan 0.000 0.535 513 T N 2.170 116.915 114.554 0.318 0.000 3.105 513 T HA 0.180 4.530 4.350 -0.001 0.000 0.253 513 T C 0.226 174.953 174.700 0.046 0.000 1.047 513 T CA -0.254 61.988 62.100 0.237 0.000 0.944 513 T CB -0.389 68.633 68.868 0.256 0.000 1.016 513 T HN 0.626 nan 8.240 nan 0.000 0.544 514 F N 3.861 123.720 119.950 -0.151 0.000 2.608 514 F HA 0.293 4.819 4.527 -0.001 0.000 0.380 514 F C -2.278 173.139 175.800 -0.639 0.000 1.083 514 F CA -2.205 55.440 58.000 -0.592 0.000 1.266 514 F CB 0.306 38.890 39.000 -0.693 0.000 1.076 514 F HN -0.008 nan 8.300 nan 0.000 0.574 515 P HA 0.090 nan 4.420 nan 0.000 0.260 515 P C 0.473 177.712 177.300 -0.101 0.000 1.172 515 P CA 1.858 64.669 63.100 -0.481 0.000 0.760 515 P CB 0.318 31.649 31.700 -0.614 0.000 0.773 516 G N 2.268 111.065 108.800 -0.006 0.000 2.267 516 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.257 516 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.257 516 G C 1.141 176.165 174.900 0.208 0.000 0.998 516 G CA 0.375 45.535 45.100 0.100 0.000 0.620 516 G HN 0.681 nan 8.290 nan 0.000 0.529 517 H N 0.891 120.008 119.070 0.079 0.000 2.457 517 H HA -0.010 4.546 4.556 -0.001 0.000 0.294 517 H C 2.905 178.228 175.328 -0.009 0.000 1.064 517 H CA 1.351 57.425 56.048 0.044 0.000 1.330 517 H CB 0.150 29.970 29.762 0.098 0.000 1.395 517 H HN 0.662 nan 8.280 nan 0.000 0.541 518 S N 0.753 116.534 115.700 0.135 0.000 2.474 518 S HA -0.055 4.415 4.470 -0.001 0.000 0.235 518 S C 2.282 176.875 174.600 -0.010 0.000 0.997 518 S CA 0.514 58.748 58.200 0.056 0.000 0.949 518 S CB -0.097 63.104 63.200 0.002 0.000 0.766 518 S HN 0.417 nan 8.310 nan 0.000 0.517 519 A N 1.341 124.157 122.820 -0.007 0.000 2.024 519 A HA 0.132 4.452 4.320 -0.001 0.000 0.220 519 A C 2.230 179.793 177.584 -0.035 0.000 1.164 519 A CA 1.338 53.358 52.037 -0.027 0.000 0.643 519 A CB -0.447 18.545 19.000 -0.014 0.000 0.806 519 A HN 0.585 nan 8.150 nan 0.000 0.451 520 L N -2.323 118.874 121.223 -0.044 0.000 2.526 520 L HA 0.270 4.610 4.340 -0.001 0.000 0.210 520 L C 0.747 177.577 176.870 -0.066 0.000 1.048 520 L CA 0.226 55.029 54.840 -0.062 0.000 0.852 520 L CB 0.004 42.005 42.059 -0.096 0.000 1.128 520 L HN 0.324 nan 8.230 nan 0.000 0.482 521 M N 2.361 121.899 119.600 -0.105 0.000 3.176 521 M HA 0.154 4.633 4.480 -0.001 0.000 0.284 521 M C -0.552 175.829 176.300 0.134 0.000 1.392 521 M CA 0.341 55.544 55.300 -0.162 0.000 1.520 521 M CB -0.226 32.043 32.600 -0.551 0.000 1.100 521 M HN 0.085 nan 8.290 nan 0.000 0.555 522 K N -0.052 120.414 120.400 0.111 0.000 2.575 522 K HA 0.937 5.256 4.320 -0.001 0.000 0.279 522 K C -0.884 175.448 176.600 -0.447 0.000 0.969 522 K CA -1.107 55.114 56.287 -0.111 0.000 0.868 522 K CB 2.043 34.460 32.500 -0.138 0.000 1.457 522 K HN 0.323 nan 8.250 nan 0.000 0.426 523 G N 0.443 108.582 108.800 -1.102 0.000 2.550 523 G HA2 0.372 4.332 3.960 -0.001 0.000 0.293 523 G HA3 0.372 4.332 3.960 -0.001 0.000 0.293 523 G C -1.781 172.514 174.900 -1.008 0.000 1.402 523 G CA -0.759 43.698 45.100 -1.072 0.000 0.784 523 G HN 0.563 nan 8.290 nan 0.000 0.482 524 H N -0.513 118.465 119.070 -0.153 0.000 2.458 524 H HA 0.586 5.141 4.556 -0.001 0.000 0.330 524 H C -0.742 174.755 175.328 0.281 0.000 1.111 524 H CA -0.221 55.861 56.048 0.057 0.000 1.245 524 H CB 2.397 32.188 29.762 0.049 0.000 1.456 524 H HN 0.410 nan 8.280 nan 0.000 0.488 525 L N 2.574 124.041 121.223 0.405 0.000 2.365 525 L HA 0.484 4.823 4.340 -0.001 0.000 0.273 525 L C -0.671 176.382 176.870 0.305 0.000 1.000 525 L CA -0.377 54.678 54.840 0.359 0.000 0.819 525 L CB 1.781 44.065 42.059 0.374 0.000 1.284 525 L HN 0.806 nan 8.230 nan 0.000 0.418 526 T N 1.642 116.315 114.554 0.199 0.000 2.889 526 T HA 0.459 4.809 4.350 -0.001 0.000 0.315 526 T C -0.511 174.236 174.700 0.080 0.000 1.291 526 T CA -0.864 61.344 62.100 0.179 0.000 1.028 526 T CB 1.181 70.132 68.868 0.139 0.000 1.235 526 T HN 0.479 nan 8.240 nan 0.000 0.491 527 L N 1.654 122.928 121.223 0.085 0.000 2.467 527 L HA 0.390 4.729 4.340 -0.001 0.000 0.270 527 L C 1.074 177.959 176.870 0.024 0.000 1.205 527 L CA -0.472 54.384 54.840 0.027 0.000 0.828 527 L CB 0.474 42.560 42.059 0.044 0.000 1.101 527 L HN 0.626 nan 8.230 nan 0.000 0.479 528 K N 0.000 120.403 120.400 0.004 0.000 2.780 528 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 528 K CA 0.000 56.294 56.287 0.012 0.000 0.838 528 K CB 0.000 32.504 32.500 0.007 0.000 1.064 528 K HN 0.000 nan 8.250 nan 0.000 0.543