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 3dqg_1_C DATA FIRST_RESID 418 DATA SEQUENCE DVTPLSLGIE TLGGIMTKLI TRNTTIPTKK SQVFSTAADG QTQVQIKVFQ DATA SEQUENCE GEREMATSNK LLGQFSLVGI PPAPRGVPQV EVTFDIDANG IVNVSARDRG DATA SEQUENCE TGKEQQIVIQ SXXXXXXXXX XNMIKEAEKN AAEDAKRKEL VEVINQAE 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 418 D HA 0.000 nan 4.640 nan 0.000 0.175 418 D C 0.000 176.310 176.300 0.016 0.000 2.045 418 D CA 0.000 54.008 54.000 0.013 0.000 0.868 418 D CB 0.000 40.807 40.800 0.011 0.000 0.688 419 V N -1.221 118.703 119.914 0.018 0.000 3.178 419 V HA 0.753 4.873 4.120 -0.000 0.000 0.302 419 V C -0.187 175.923 176.094 0.026 0.000 1.262 419 V CA -0.651 61.662 62.300 0.021 0.000 1.030 419 V CB 1.549 33.383 31.823 0.019 0.000 1.074 419 V HN 0.048 nan 8.190 nan 0.000 0.438 420 T N 0.996 115.569 114.554 0.032 0.000 2.901 420 T HA 0.449 4.798 4.350 -0.000 0.000 0.301 420 T C -1.370 173.350 174.700 0.033 0.000 1.012 420 T CA -0.545 61.578 62.100 0.038 0.000 1.135 420 T CB 1.101 70.000 68.868 0.051 0.000 0.936 420 T HN 0.782 nan 8.240 nan 0.000 0.539 421 P HA 0.165 nan 4.420 nan 0.000 0.221 421 P C 0.098 177.418 177.300 0.033 0.000 1.155 421 P CA 0.415 63.533 63.100 0.029 0.000 0.812 421 P CB 0.382 32.098 31.700 0.027 0.000 0.801 422 L N -1.130 120.118 121.223 0.042 0.000 2.371 422 L HA 0.355 4.694 4.340 -0.000 0.000 0.262 422 L C 0.275 177.180 176.870 0.058 0.000 1.006 422 L CA -0.997 53.871 54.840 0.047 0.000 0.818 422 L CB 2.140 44.231 42.059 0.053 0.000 1.354 422 L HN -0.302 nan 8.230 nan 0.000 0.415 423 S N 1.537 117.269 115.700 0.053 0.000 2.579 423 S HA 0.534 5.003 4.470 -0.000 0.000 0.275 423 S C -0.402 174.250 174.600 0.087 0.000 1.345 423 S CA -0.258 57.974 58.200 0.053 0.000 1.031 423 S CB 0.430 63.650 63.200 0.033 0.000 0.892 423 S HN 0.272 nan 8.310 nan 0.000 0.529 424 L N 1.309 122.587 121.223 0.092 0.000 2.408 424 L HA 0.801 5.141 4.340 -0.000 0.000 0.268 424 L C 0.503 177.404 176.870 0.051 0.000 0.986 424 L CA -0.335 54.614 54.840 0.181 0.000 0.820 424 L CB 2.132 44.382 42.059 0.318 0.000 1.303 424 L HN 0.867 nan 8.230 nan 0.000 0.411 425 G N 2.178 111.071 108.800 0.154 0.000 2.578 425 G HA2 0.656 4.615 3.960 -0.000 0.000 0.302 425 G HA3 0.656 4.615 3.960 -0.000 0.000 0.302 425 G C -1.741 173.304 174.900 0.242 0.000 1.243 425 G CA -0.478 44.603 45.100 -0.032 0.000 0.843 425 G HN 0.665 nan 8.290 nan 0.000 0.486 426 I N -2.423 118.226 120.570 0.131 0.000 2.934 426 I HA 0.768 4.938 4.170 -0.000 0.000 0.306 426 I C -0.573 175.608 176.117 0.106 0.000 1.110 426 I CA -1.025 60.368 61.300 0.154 0.000 1.019 426 I CB 2.640 40.625 38.000 -0.025 0.000 1.227 426 I HN 0.553 nan 8.210 nan 0.000 0.434 427 E N 2.756 123.056 120.200 0.166 0.000 2.290 427 E HA 0.363 4.713 4.350 -0.000 0.000 0.277 427 E C -0.626 175.956 176.600 -0.030 0.000 1.035 427 E CA -0.293 56.146 56.400 0.066 0.000 0.873 427 E CB 0.903 30.692 29.700 0.149 0.000 1.029 427 E HN 0.794 nan 8.360 nan 0.000 0.419 428 T N 1.320 115.858 114.554 -0.027 0.000 2.927 428 T HA 0.340 4.690 4.350 -0.000 0.000 0.286 428 T C 0.061 174.760 174.700 -0.001 0.000 1.040 428 T CA -1.032 61.059 62.100 -0.016 0.000 1.010 428 T CB 0.805 69.706 68.868 0.056 0.000 1.177 428 T HN 0.396 nan 8.240 nan 0.000 0.546 429 L N 1.523 122.754 121.223 0.014 0.000 2.559 429 L HA 0.370 4.710 4.340 -0.000 0.000 0.282 429 L C 1.481 178.352 176.870 0.001 0.000 1.232 429 L CA 2.334 57.179 54.840 0.008 0.000 0.885 429 L CB -0.532 41.538 42.059 0.018 0.000 1.131 429 L HN 1.273 nan 8.230 nan 0.000 0.498 430 G N 2.278 111.074 108.800 -0.006 0.000 2.176 430 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.253 430 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.253 430 G C 1.043 175.927 174.900 -0.027 0.000 0.979 430 G CA 0.389 45.481 45.100 -0.013 0.000 0.641 430 G HN 2.084 nan 8.290 nan 0.000 0.530 431 G N -1.001 107.778 108.800 -0.035 0.000 2.136 431 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.242 431 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.242 431 G C 0.306 175.151 174.900 -0.091 0.000 0.989 431 G CA 0.289 45.350 45.100 -0.066 0.000 0.682 431 G HN 1.170 nan 8.290 nan 0.000 0.522 432 I N 0.610 121.144 120.570 -0.059 0.000 2.529 432 I HA 0.309 4.479 4.170 -0.000 0.000 0.284 432 I C 1.020 177.095 176.117 -0.070 0.000 1.082 432 I CA -0.550 60.718 61.300 -0.054 0.000 1.406 432 I CB 1.130 39.121 38.000 -0.015 0.000 1.405 432 I HN 0.265 nan 8.210 nan 0.000 0.548 433 M N 6.867 126.416 119.600 -0.085 0.000 2.264 433 M HA 0.151 4.631 4.480 -0.000 0.000 0.340 433 M C -0.332 175.963 176.300 -0.008 0.000 1.420 433 M CA 0.423 55.684 55.300 -0.065 0.000 1.254 433 M CB -0.103 32.443 32.600 -0.090 0.000 1.575 433 M HN 0.448 nan 8.290 nan 0.000 0.452 434 T N 6.357 120.925 114.554 0.024 0.000 2.747 434 T HA 0.278 4.628 4.350 -0.000 0.000 0.301 434 T C -0.088 174.628 174.700 0.026 0.000 0.952 434 T CA -0.512 61.625 62.100 0.062 0.000 0.983 434 T CB -0.012 68.961 68.868 0.176 0.000 0.930 434 T HN 0.561 nan 8.240 nan 0.000 0.494 435 K N 3.357 123.757 120.400 -0.000 0.000 2.368 435 K HA 0.212 4.531 4.320 -0.000 0.000 0.282 435 K C 0.389 176.927 176.600 -0.104 0.000 1.035 435 K CA -0.345 55.913 56.287 -0.048 0.000 0.973 435 K CB 0.912 33.395 32.500 -0.028 0.000 0.957 435 K HN 0.378 nan 8.250 nan 0.000 0.474 436 L N 3.166 124.233 121.223 -0.261 0.000 2.425 436 L HA 0.238 4.578 4.340 -0.000 0.000 0.215 436 L C 0.282 177.021 176.870 -0.219 0.000 1.065 436 L CA 0.632 55.272 54.840 -0.334 0.000 0.842 436 L CB 0.474 42.055 42.059 -0.798 0.000 1.033 436 L HN 0.537 nan 8.230 nan 0.000 0.474 437 I N -0.686 119.778 120.570 -0.177 0.000 2.439 437 I HA 0.214 4.384 4.170 -0.000 0.000 0.283 437 I C -0.432 175.678 176.117 -0.011 0.000 1.023 437 I CA -0.374 60.899 61.300 -0.044 0.000 1.100 437 I CB 1.719 39.739 38.000 0.032 0.000 1.238 437 I HN -0.145 nan 8.210 nan 0.000 0.445 438 T N 5.237 119.787 114.554 -0.007 0.000 2.918 438 T HA 0.195 4.545 4.350 -0.000 0.000 0.302 438 T C 0.488 175.199 174.700 0.017 0.000 1.045 438 T CA -0.477 61.625 62.100 0.003 0.000 1.114 438 T CB 0.375 69.242 68.868 -0.001 0.000 0.965 438 T HN 0.633 nan 8.240 nan 0.000 0.540 439 R N 2.209 122.721 120.500 0.021 0.000 2.758 439 R HA 0.011 4.351 4.340 -0.000 0.000 0.263 439 R C 0.313 176.625 176.300 0.020 0.000 1.010 439 R CA 0.397 56.512 56.100 0.025 0.000 1.114 439 R CB -0.460 29.855 30.300 0.024 0.000 0.985 439 R HN 0.848 nan 8.270 nan 0.000 0.439 440 N N -0.974 117.739 118.700 0.022 0.000 2.782 440 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 440 N C -1.222 174.299 175.510 0.018 0.000 1.101 440 N CA 1.223 54.284 53.050 0.019 0.000 0.764 440 N CB -0.543 37.953 38.487 0.014 0.000 1.122 440 N HN 0.804 nan 8.380 nan 0.000 0.561 441 T N 0.539 115.106 114.554 0.022 0.000 2.869 441 T HA 0.198 4.548 4.350 -0.000 0.000 0.295 441 T C 0.442 175.157 174.700 0.025 0.000 0.987 441 T CA 0.036 62.149 62.100 0.022 0.000 1.109 441 T CB 1.211 70.094 68.868 0.025 0.000 0.932 441 T HN -0.004 nan 8.240 nan 0.000 0.518 442 T N 4.764 119.330 114.554 0.021 0.000 2.851 442 T HA 0.391 4.741 4.350 -0.000 0.000 0.298 442 T C 0.616 175.331 174.700 0.024 0.000 0.977 442 T CA -0.457 61.655 62.100 0.020 0.000 1.126 442 T CB -0.123 68.755 68.868 0.016 0.000 0.916 442 T HN 0.521 nan 8.240 nan 0.000 0.529 443 I N 2.127 122.712 120.570 0.025 0.000 2.525 443 I HA 0.672 4.842 4.170 -0.000 0.000 0.301 443 I C -2.496 173.633 176.117 0.021 0.000 0.992 443 I CA -3.087 58.229 61.300 0.027 0.000 1.162 443 I CB 1.847 39.865 38.000 0.031 0.000 1.332 443 I HN 0.326 nan 8.210 nan 0.000 0.458 444 P HA 0.251 nan 4.420 nan 0.000 0.274 444 P C -0.468 176.851 177.300 0.031 0.000 1.237 444 P CA 0.075 63.190 63.100 0.026 0.000 0.793 444 P CB 1.408 33.121 31.700 0.021 0.000 0.977 445 T N -0.914 113.664 114.554 0.041 0.000 2.830 445 T HA 0.484 4.834 4.350 -0.000 0.000 0.322 445 T C -1.841 172.896 174.700 0.062 0.000 1.501 445 T CA -0.829 61.298 62.100 0.045 0.000 1.036 445 T CB 1.140 70.033 68.868 0.043 0.000 1.379 445 T HN 0.695 nan 8.240 nan 0.000 0.493 446 K N 2.361 122.797 120.400 0.061 0.000 2.427 446 K HA 0.806 5.126 4.320 -0.000 0.000 0.252 446 K C -1.468 175.179 176.600 0.077 0.000 0.931 446 K CA -1.011 55.326 56.287 0.083 0.000 0.793 446 K CB 1.714 34.257 32.500 0.073 0.000 1.211 446 K HN 0.276 nan 8.250 nan 0.000 0.426 447 K N 1.635 122.097 120.400 0.104 0.000 2.468 447 K HA 0.377 4.696 4.320 -0.000 0.000 0.252 447 K C -1.218 175.440 176.600 0.098 0.000 0.932 447 K CA -0.679 55.648 56.287 0.068 0.000 0.794 447 K CB 2.088 34.603 32.500 0.025 0.000 1.241 447 K HN 0.998 nan 8.250 nan 0.000 0.428 448 S N 1.107 116.848 115.700 0.069 0.000 2.627 448 S HA 0.672 5.141 4.470 -0.000 0.000 0.283 448 S C -1.010 173.617 174.600 0.045 0.000 1.127 448 S CA -0.699 57.560 58.200 0.098 0.000 0.863 448 S CB 2.840 66.101 63.200 0.101 0.000 1.121 448 S HN 0.546 nan 8.310 nan 0.000 0.479 449 Q N 0.627 120.468 119.800 0.069 0.000 2.426 449 Q HA 0.593 4.933 4.340 -0.000 0.000 0.278 449 Q C -2.097 173.797 176.000 -0.176 0.000 1.007 449 Q CA -0.812 54.920 55.803 -0.119 0.000 0.850 449 Q CB 2.192 30.794 28.738 -0.228 0.000 1.427 449 Q HN 0.731 nan 8.270 nan 0.000 0.391 450 V N 3.758 123.473 119.914 -0.331 0.000 2.481 450 V HA 0.586 4.706 4.120 -0.000 0.000 0.286 450 V C -0.653 175.122 176.094 -0.531 0.000 1.042 450 V CA -0.022 62.143 62.300 -0.225 0.000 0.928 450 V CB 0.718 32.471 31.823 -0.117 0.000 0.986 450 V HN 0.626 nan 8.190 nan 0.000 0.462 451 F N 1.358 121.316 119.950 0.013 0.000 2.691 451 F HA 0.771 5.298 4.527 -0.000 0.000 0.334 451 F C 0.419 176.222 175.800 0.005 0.000 1.107 451 F CA -0.531 57.473 58.000 0.007 0.000 0.991 451 F CB 2.152 41.157 39.000 0.008 0.000 1.400 451 F HN 0.474 nan 8.300 nan 0.000 0.503 452 S N -1.127 114.703 115.700 0.217 0.000 2.720 452 S HA 0.577 5.047 4.470 -0.000 0.000 0.287 452 S C -1.044 173.612 174.600 0.092 0.000 1.168 452 S CA -0.599 57.671 58.200 0.116 0.000 0.832 452 S CB 1.233 64.472 63.200 0.066 0.000 1.166 452 S HN 0.763 nan 8.310 nan 0.000 0.493 453 T N 0.375 114.962 114.554 0.055 0.000 2.918 453 T HA 0.575 4.924 4.350 -0.000 0.000 0.302 453 T C 0.983 175.702 174.700 0.032 0.000 1.045 453 T CA -0.021 62.100 62.100 0.035 0.000 1.114 453 T CB 1.054 69.936 68.868 0.023 0.000 0.965 453 T HN 0.783 nan 8.240 nan 0.000 0.540 454 A N 1.473 124.307 122.820 0.022 0.000 2.095 454 A HA 0.672 4.992 4.320 -0.000 0.000 0.212 454 A C 1.279 178.871 177.584 0.013 0.000 1.162 454 A CA 0.338 52.386 52.037 0.019 0.000 0.753 454 A CB -0.282 18.727 19.000 0.015 0.000 0.840 454 A HN 1.282 nan 8.150 nan 0.000 0.468 455 A N -0.132 122.694 122.820 0.010 0.000 2.384 455 A HA 0.595 4.914 4.320 -0.000 0.000 0.312 455 A C -1.421 176.168 177.584 0.008 0.000 1.113 455 A CA -0.686 51.356 52.037 0.008 0.000 0.779 455 A CB 0.647 19.649 19.000 0.005 0.000 1.307 455 A HN 0.119 nan 8.150 nan 0.000 0.436 456 D N 0.549 120.953 120.400 0.007 0.000 2.389 456 D HA 0.407 5.047 4.640 -0.000 0.000 0.247 456 D C 1.245 177.548 176.300 0.006 0.000 1.128 456 D CA 1.795 55.799 54.000 0.007 0.000 0.884 456 D CB 0.871 41.674 40.800 0.006 0.000 1.194 456 D HN 1.273 nan 8.370 nan 0.000 0.441 457 G N 2.256 111.061 108.800 0.007 0.000 2.179 457 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 457 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 457 G C 0.344 175.248 174.900 0.006 0.000 1.010 457 G CA 0.442 45.546 45.100 0.006 0.000 0.736 457 G HN 0.626 nan 8.290 nan 0.000 0.513 458 Q N 0.496 120.299 119.800 0.006 0.000 2.286 458 Q HA 0.452 4.792 4.340 -0.000 0.000 0.267 458 Q C 1.611 177.613 176.000 0.005 0.000 1.028 458 Q CA 0.596 56.401 55.803 0.004 0.000 0.901 458 Q CB 0.372 29.113 28.738 0.005 0.000 1.183 458 Q HN 0.456 nan 8.270 nan 0.000 0.392 459 T N 1.004 115.560 114.554 0.003 0.000 3.086 459 T HA 0.093 4.442 4.350 -0.000 0.000 0.250 459 T C 0.026 174.727 174.700 0.002 0.000 1.074 459 T CA -0.231 61.871 62.100 0.004 0.000 0.988 459 T CB 0.181 69.051 68.868 0.004 0.000 0.988 459 T HN 0.630 nan 8.240 nan 0.000 0.530 460 Q N 0.611 120.408 119.800 -0.004 0.000 2.575 460 Q HA 0.587 4.927 4.340 -0.000 0.000 0.290 460 Q C -1.532 174.453 176.000 -0.024 0.000 0.963 460 Q CA -1.113 54.683 55.803 -0.011 0.000 0.783 460 Q CB 1.664 30.394 28.738 -0.013 0.000 1.467 460 Q HN 0.322 nan 8.270 nan 0.000 0.402 461 V N -2.121 117.766 119.914 -0.045 0.000 2.876 461 V HA 0.720 4.839 4.120 -0.000 0.000 0.312 461 V C -0.800 175.215 176.094 -0.132 0.000 1.085 461 V CA -0.812 61.442 62.300 -0.076 0.000 0.945 461 V CB 1.838 33.616 31.823 -0.075 0.000 1.017 461 V HN 0.898 nan 8.190 nan 0.000 0.428 462 Q N 2.903 122.614 119.800 -0.148 0.000 2.333 462 Q HA 0.570 4.910 4.340 -0.000 0.000 0.265 462 Q C -1.356 174.479 176.000 -0.277 0.000 0.989 462 Q CA -0.830 54.851 55.803 -0.203 0.000 0.842 462 Q CB 1.733 30.398 28.738 -0.121 0.000 1.262 462 Q HN 0.798 nan 8.270 nan 0.000 0.451 463 I N 4.155 124.431 120.570 -0.489 0.000 2.304 463 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 463 I C -0.268 175.653 176.117 -0.327 0.000 1.018 463 I CA -0.193 60.800 61.300 -0.511 0.000 1.260 463 I CB 0.891 38.308 38.000 -0.971 0.000 1.390 463 I HN 0.580 nan 8.210 nan 0.000 0.475 464 K N 5.448 125.760 120.400 -0.147 0.000 2.339 464 K HA 0.537 4.857 4.320 -0.000 0.000 0.264 464 K C -0.870 175.676 176.600 -0.091 0.000 0.986 464 K CA -0.593 55.620 56.287 -0.124 0.000 0.866 464 K CB 2.361 34.870 32.500 0.015 0.000 1.103 464 K HN 0.282 nan 8.250 nan 0.000 0.441 465 V N 5.067 124.867 119.914 -0.190 0.000 2.383 465 V HA 0.375 4.495 4.120 -0.000 0.000 0.275 465 V C -0.550 175.399 176.094 -0.241 0.000 1.036 465 V CA -0.506 61.771 62.300 -0.038 0.000 0.889 465 V CB -0.014 31.797 31.823 -0.021 0.000 0.985 465 V HN 0.536 nan 8.190 nan 0.000 0.459 466 F N 2.707 122.732 119.950 0.126 0.000 2.538 466 F HA 0.603 5.130 4.527 -0.000 0.000 0.325 466 F C 0.190 176.051 175.800 0.101 0.000 1.066 466 F CA -0.539 57.512 58.000 0.085 0.000 0.946 466 F CB 1.946 40.978 39.000 0.054 0.000 1.199 466 F HN 0.383 nan 8.300 nan 0.000 0.473 467 Q N 1.716 121.687 119.800 0.284 0.000 2.321 467 Q HA 0.674 5.014 4.340 -0.000 0.000 0.270 467 Q C -0.607 175.486 176.000 0.155 0.000 1.032 467 Q CA -0.495 55.420 55.803 0.186 0.000 0.784 467 Q CB 2.140 30.954 28.738 0.127 0.000 1.264 467 Q HN 0.980 nan 8.270 nan 0.000 0.448 468 G N 2.229 111.096 108.800 0.112 0.000 2.369 468 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.307 468 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.307 468 G C -0.610 174.318 174.900 0.047 0.000 1.327 468 G CA -0.514 44.629 45.100 0.072 0.000 0.963 468 G HN 0.519 nan 8.290 nan 0.000 0.590 469 E N -0.181 120.034 120.200 0.026 0.000 2.489 469 E HA 0.112 4.462 4.350 -0.000 0.000 0.204 469 E C 1.038 177.636 176.600 -0.004 0.000 1.006 469 E CA 0.000 56.408 56.400 0.012 0.000 0.936 469 E CB 0.284 29.991 29.700 0.011 0.000 1.002 469 E HN 0.400 nan 8.360 nan 0.000 0.488 470 R N 1.392 121.883 120.500 -0.014 0.000 2.590 470 R HA 0.085 4.424 4.340 -0.000 0.000 0.274 470 R C 1.128 177.398 176.300 -0.050 0.000 1.061 470 R CA 0.062 56.142 56.100 -0.033 0.000 1.081 470 R CB 0.811 31.084 30.300 -0.045 0.000 0.984 470 R HN 0.177 nan 8.270 nan 0.000 0.448 471 E N 2.062 122.234 120.200 -0.047 0.000 2.285 471 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 471 E C 0.128 176.680 176.600 -0.079 0.000 0.997 471 E CA 0.428 56.798 56.400 -0.051 0.000 0.845 471 E CB 0.327 30.006 29.700 -0.035 0.000 0.782 471 E HN 0.363 nan 8.360 nan 0.000 0.491 472 M N 0.490 120.033 119.600 -0.095 0.000 2.077 472 M HA 0.179 4.658 4.480 -0.000 0.000 0.348 472 M C 0.906 177.067 176.300 -0.232 0.000 1.252 472 M CA -0.256 54.965 55.300 -0.132 0.000 1.096 472 M CB 1.264 33.803 32.600 -0.101 0.000 1.568 472 M HN 0.007 nan 8.290 nan 0.000 0.456 473 A N 3.013 125.630 122.820 -0.338 0.000 1.903 473 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 473 A C 1.830 178.797 177.584 -1.029 0.000 1.191 473 A CA 2.758 54.359 52.037 -0.725 0.000 0.638 473 A CB -1.281 17.256 19.000 -0.772 0.000 0.823 473 A HN 0.902 nan 8.150 nan 0.000 0.451 474 T N -3.385 110.807 114.554 -0.603 0.000 3.072 474 T HA 0.030 4.380 4.350 -0.000 0.000 0.266 474 T C 1.636 176.254 174.700 -0.137 0.000 1.127 474 T CA 1.310 63.211 62.100 -0.331 0.000 1.107 474 T CB -0.240 68.567 68.868 -0.101 0.000 0.910 474 T HN 0.256 nan 8.240 nan 0.000 0.513 475 S N 1.597 117.203 115.700 -0.157 0.000 2.515 475 S HA 0.092 4.562 4.470 -0.000 0.000 0.231 475 S C 0.914 175.497 174.600 -0.028 0.000 0.987 475 S CA -0.020 58.140 58.200 -0.067 0.000 0.936 475 S CB -0.267 62.895 63.200 -0.065 0.000 0.766 475 S HN 0.583 nan 8.310 nan 0.000 0.528 476 N N 1.494 120.163 118.700 -0.052 0.000 2.476 476 N HA 0.207 4.947 4.740 -0.000 0.000 0.287 476 N C -0.220 175.455 175.510 0.276 0.000 1.262 476 N CA -0.350 52.754 53.050 0.089 0.000 0.980 476 N CB 0.387 38.927 38.487 0.088 0.000 1.163 476 N HN 0.067 nan 8.380 nan 0.000 0.592 477 K N 1.255 121.828 120.400 0.289 0.000 2.248 477 K HA 0.202 4.522 4.320 -0.000 0.000 0.281 477 K C -0.714 176.006 176.600 0.200 0.000 1.054 477 K CA -0.570 55.849 56.287 0.220 0.000 0.903 477 K CB 0.443 33.012 32.500 0.115 0.000 1.077 477 K HN 0.294 nan 8.250 nan 0.000 0.474 478 L N 6.370 127.621 121.223 0.047 0.000 2.433 478 L HA 0.074 4.414 4.340 -0.000 0.000 0.275 478 L C 0.334 177.069 176.870 -0.225 0.000 1.128 478 L CA 0.572 55.164 54.840 -0.412 0.000 0.875 478 L CB 0.406 42.240 42.059 -0.376 0.000 1.171 478 L HN 0.812 nan 8.230 nan 0.000 0.463 479 L N 4.654 125.732 121.223 -0.242 0.000 2.470 479 L HA 0.457 4.796 4.340 -0.000 0.000 0.219 479 L C 0.965 177.760 176.870 -0.124 0.000 1.071 479 L CA 0.375 55.139 54.840 -0.125 0.000 0.850 479 L CB -0.099 41.918 42.059 -0.070 0.000 1.040 479 L HN 0.798 nan 8.230 nan 0.000 0.475 480 G N -0.420 108.285 108.800 -0.158 0.000 2.601 480 G HA2 0.476 4.436 3.960 -0.000 0.000 0.291 480 G HA3 0.476 4.436 3.960 -0.000 0.000 0.291 480 G C -1.982 172.883 174.900 -0.058 0.000 1.456 480 G CA -0.258 44.794 45.100 -0.080 0.000 0.804 480 G HN -0.116 nan 8.290 nan 0.000 0.499 481 Q N -0.284 119.544 119.800 0.046 0.000 2.313 481 Q HA 0.603 4.942 4.340 -0.000 0.000 0.255 481 Q C -1.817 174.283 176.000 0.167 0.000 0.944 481 Q CA -0.872 54.950 55.803 0.032 0.000 0.881 481 Q CB 1.597 30.308 28.738 -0.046 0.000 1.375 481 Q HN 0.945 nan 8.270 nan 0.000 0.422 482 F N -0.331 119.576 119.950 -0.071 0.000 2.686 482 F HA 0.835 5.361 4.527 -0.001 0.000 0.311 482 F C -1.282 174.494 175.800 -0.041 0.000 1.128 482 F CA -0.850 57.118 58.000 -0.054 0.000 0.946 482 F CB 1.571 40.536 39.000 -0.059 0.000 1.336 482 F HN 0.247 nan 8.300 nan 0.000 0.457 483 S N 1.326 117.036 115.700 0.016 0.000 2.664 483 S HA 0.747 5.217 4.470 -0.000 0.000 0.304 483 S C -1.626 172.980 174.600 0.010 0.000 1.099 483 S CA -0.678 57.467 58.200 -0.092 0.000 1.003 483 S CB 1.885 65.063 63.200 -0.035 0.000 1.092 483 S HN 0.753 nan 8.310 nan 0.000 0.525 484 L N 3.293 124.492 121.223 -0.040 0.000 2.319 484 L HA 0.693 5.033 4.340 -0.000 0.000 0.281 484 L C -0.587 176.288 176.870 0.010 0.000 1.005 484 L CA -0.489 54.365 54.840 0.023 0.000 0.828 484 L CB 0.959 43.032 42.059 0.022 0.000 1.227 484 L HN 0.538 nan 8.230 nan 0.000 0.415 485 V N 2.003 121.932 119.914 0.023 0.000 3.177 485 V HA 0.969 5.088 4.120 -0.000 0.000 0.319 485 V C 0.796 176.901 176.094 0.018 0.000 1.125 485 V CA -0.084 62.225 62.300 0.015 0.000 1.029 485 V CB 1.164 32.996 31.823 0.015 0.000 1.119 485 V HN 1.202 nan 8.190 nan 0.000 0.452 486 G N 0.997 109.805 108.800 0.013 0.000 2.137 486 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.237 486 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.237 486 G C -0.130 174.779 174.900 0.015 0.000 1.002 486 G CA 0.213 45.322 45.100 0.014 0.000 0.702 486 G HN 1.052 nan 8.290 nan 0.000 0.515 487 I N 1.636 122.214 120.570 0.014 0.000 2.517 487 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 487 I C -1.586 174.539 176.117 0.012 0.000 1.106 487 I CA -1.816 59.493 61.300 0.015 0.000 1.402 487 I CB 0.638 38.647 38.000 0.015 0.000 1.399 487 I HN -0.094 nan 8.210 nan 0.000 0.535 488 P HA 0.104 nan 4.420 nan 0.000 0.268 488 P C -2.396 174.910 177.300 0.010 0.000 1.205 488 P CA -0.856 62.251 63.100 0.011 0.000 0.771 488 P CB -0.215 31.492 31.700 0.011 0.000 0.858 489 P HA 0.242 nan 4.420 nan 0.000 0.263 489 P C -0.823 176.482 177.300 0.008 0.000 1.195 489 P CA 0.626 63.730 63.100 0.008 0.000 0.762 489 P CB 0.297 32.001 31.700 0.006 0.000 0.799 490 A N 4.728 127.554 122.820 0.009 0.000 2.594 490 A HA 0.741 5.061 4.320 -0.000 0.000 0.291 490 A C -2.936 174.653 177.584 0.009 0.000 1.105 490 A CA -1.846 50.197 52.037 0.009 0.000 0.694 490 A CB 0.617 19.623 19.000 0.011 0.000 1.291 490 A HN 0.242 nan 8.150 nan 0.000 0.410 491 P HA 0.216 nan 4.420 nan 0.000 0.269 491 P C -0.484 176.823 177.300 0.010 0.000 1.215 491 P CA -0.162 62.943 63.100 0.008 0.000 0.780 491 P CB 0.338 32.042 31.700 0.007 0.000 0.898 492 R N 1.722 122.229 120.500 0.011 0.000 2.640 492 R HA 0.273 4.612 4.340 -0.000 0.000 0.270 492 R C 0.909 177.218 176.300 0.015 0.000 1.024 492 R CA 0.306 56.414 56.100 0.014 0.000 1.085 492 R CB -1.047 29.261 30.300 0.012 0.000 0.963 492 R HN 0.755 nan 8.270 nan 0.000 0.426 493 G N 1.136 109.949 108.800 0.021 0.000 2.184 493 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 493 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 493 G C 0.488 175.398 174.900 0.018 0.000 0.975 493 G CA 0.250 45.363 45.100 0.022 0.000 0.642 493 G HN 0.459 nan 8.290 nan 0.000 0.536 494 V N 0.911 120.835 119.914 0.017 0.000 2.426 494 V HA 0.111 4.231 4.120 -0.000 0.000 0.242 494 V C -0.601 175.504 176.094 0.018 0.000 1.036 494 V CA 1.550 63.858 62.300 0.014 0.000 1.044 494 V CB -0.653 31.177 31.823 0.011 0.000 0.688 494 V HN 0.311 nan 8.190 nan 0.000 0.462 495 P HA 0.091 nan 4.420 nan 0.000 0.267 495 P C -0.677 176.645 177.300 0.037 0.000 1.200 495 P CA 0.527 63.644 63.100 0.029 0.000 0.772 495 P CB 0.157 31.876 31.700 0.031 0.000 0.855 496 Q N 0.933 120.756 119.800 0.038 0.000 2.413 496 Q HA 0.379 4.719 4.340 -0.000 0.000 0.258 496 Q C -1.117 174.922 176.000 0.065 0.000 1.037 496 Q CA -0.660 55.169 55.803 0.044 0.000 0.764 496 Q CB 1.269 30.023 28.738 0.027 0.000 1.217 496 Q HN 0.166 nan 8.270 nan 0.000 0.490 497 V N 2.817 122.791 119.914 0.101 0.000 2.318 497 V HA 0.156 4.276 4.120 -0.000 0.000 0.271 497 V C 0.029 176.236 176.094 0.189 0.000 1.030 497 V CA -0.529 61.849 62.300 0.130 0.000 0.844 497 V CB 1.180 33.081 31.823 0.131 0.000 1.015 497 V HN 0.666 nan 8.190 nan 0.000 0.460 498 E N 4.501 124.792 120.200 0.152 0.000 2.194 498 E HA 0.443 4.793 4.350 -0.000 0.000 0.284 498 E C -1.120 175.617 176.600 0.228 0.000 1.035 498 E CA -0.373 56.130 56.400 0.170 0.000 0.836 498 E CB 1.393 31.158 29.700 0.107 0.000 1.070 498 E HN 0.485 nan 8.360 nan 0.000 0.401 499 V N 4.646 124.759 119.914 0.331 0.000 2.398 499 V HA 0.327 4.447 4.120 -0.000 0.000 0.286 499 V C -0.156 176.150 176.094 0.354 0.000 1.026 499 V CA -0.560 61.952 62.300 0.353 0.000 0.868 499 V CB 1.854 33.914 31.823 0.395 0.000 0.982 499 V HN 0.760 nan 8.190 nan 0.000 0.443 500 T N 5.407 120.163 114.554 0.337 0.000 2.829 500 T HA 0.640 4.990 4.350 -0.000 0.000 0.280 500 T C -0.927 174.039 174.700 0.444 0.000 0.999 500 T CA -0.213 62.079 62.100 0.320 0.000 0.983 500 T CB 0.993 69.971 68.868 0.184 0.000 0.968 500 T HN 0.262 nan 8.240 nan 0.000 0.446 501 F N 2.212 122.211 119.950 0.082 0.000 2.426 501 F HA 0.447 4.974 4.527 -0.000 0.000 0.348 501 F C 0.229 176.055 175.800 0.044 0.000 1.124 501 F CA -1.722 56.317 58.000 0.064 0.000 1.008 501 F CB 1.491 40.533 39.000 0.069 0.000 1.139 501 F HN 0.495 nan 8.300 nan 0.000 0.452 502 D N 4.354 124.834 120.400 0.133 0.000 2.425 502 D HA 0.502 5.142 4.640 -0.000 0.000 0.240 502 D C -0.935 175.396 176.300 0.052 0.000 1.080 502 D CA -0.142 53.907 54.000 0.081 0.000 0.836 502 D CB 0.800 41.623 40.800 0.040 0.000 1.125 502 D HN 0.352 nan 8.370 nan 0.000 0.525 503 I N 3.760 124.371 120.570 0.068 0.000 2.339 503 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 503 I C 0.193 176.328 176.117 0.031 0.000 0.994 503 I CA -1.087 60.241 61.300 0.047 0.000 1.191 503 I CB 1.246 39.286 38.000 0.066 0.000 1.343 503 I HN 0.442 nan 8.210 nan 0.000 0.458 504 D N 5.620 126.029 120.400 0.015 0.000 2.372 504 D HA 0.064 4.704 4.640 -0.000 0.000 0.243 504 D C 1.118 177.426 176.300 0.013 0.000 1.297 504 D CA -0.530 53.477 54.000 0.011 0.000 0.958 504 D CB 0.809 41.609 40.800 0.001 0.000 1.114 504 D HN 0.536 nan 8.370 nan 0.000 0.496 505 A N -0.194 122.633 122.820 0.011 0.000 2.248 505 A HA -0.137 4.182 4.320 -0.000 0.000 0.210 505 A C 1.452 179.041 177.584 0.009 0.000 1.174 505 A CA 0.904 52.947 52.037 0.011 0.000 0.750 505 A CB -1.083 17.922 19.000 0.008 0.000 0.780 505 A HN 0.649 nan 8.150 nan 0.000 0.478 506 N N -2.050 116.654 118.700 0.006 0.000 2.250 506 N HA 0.305 5.044 4.740 -0.000 0.000 0.190 506 N C 1.051 176.564 175.510 0.005 0.000 1.116 506 N CA 0.604 53.657 53.050 0.003 0.000 0.881 506 N CB 0.522 39.008 38.487 -0.001 0.000 1.006 506 N HN 0.490 nan 8.380 nan 0.000 0.491 507 G N 0.416 109.222 108.800 0.009 0.000 2.213 507 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.226 507 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.226 507 G C -0.013 174.890 174.900 0.004 0.000 0.992 507 G CA -0.506 44.601 45.100 0.012 0.000 0.632 507 G HN 0.104 nan 8.290 nan 0.000 0.511 508 I N 2.184 122.751 120.570 -0.005 0.000 2.517 508 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 508 I C 0.691 176.793 176.117 -0.025 0.000 1.106 508 I CA 0.043 61.330 61.300 -0.021 0.000 1.402 508 I CB 0.952 38.936 38.000 -0.027 0.000 1.399 508 I HN -0.070 nan 8.210 nan 0.000 0.535 509 V N 7.212 127.097 119.914 -0.047 0.000 2.347 509 V HA 0.261 4.381 4.120 -0.000 0.000 0.280 509 V C 0.214 176.228 176.094 -0.133 0.000 1.021 509 V CA -0.805 61.452 62.300 -0.073 0.000 0.847 509 V CB 1.089 32.861 31.823 -0.084 0.000 0.990 509 V HN 0.652 nan 8.190 nan 0.000 0.444 510 N N 3.246 121.873 118.700 -0.121 0.000 2.420 510 N HA 0.494 5.234 4.740 -0.000 0.000 0.249 510 N C -0.837 174.550 175.510 -0.205 0.000 1.033 510 N CA -0.303 52.656 53.050 -0.152 0.000 0.944 510 N CB 1.693 40.125 38.487 -0.091 0.000 1.113 510 N HN 0.495 nan 8.380 nan 0.000 0.502 511 V N 2.054 121.788 119.914 -0.300 0.000 2.384 511 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 511 V C -0.003 176.006 176.094 -0.143 0.000 1.020 511 V CA -0.629 61.485 62.300 -0.311 0.000 0.850 511 V CB 1.074 32.618 31.823 -0.466 0.000 0.987 511 V HN 0.740 nan 8.190 nan 0.000 0.436 512 S N 3.488 119.213 115.700 0.042 0.000 2.600 512 S HA 0.963 5.432 4.470 -0.000 0.000 0.300 512 S C -0.550 174.207 174.600 0.263 0.000 1.087 512 S CA -0.508 57.762 58.200 0.116 0.000 0.965 512 S CB 2.340 65.571 63.200 0.053 0.000 1.089 512 S HN 1.355 nan 8.310 nan 0.000 0.496 513 A N 1.552 124.544 122.820 0.286 0.000 2.381 513 A HA 0.798 5.118 4.320 -0.000 0.000 0.299 513 A C -0.542 177.140 177.584 0.163 0.000 1.049 513 A CA -0.791 51.382 52.037 0.226 0.000 0.715 513 A CB 1.308 20.421 19.000 0.189 0.000 1.222 513 A HN 0.912 nan 8.150 nan 0.000 0.428 514 R N 2.022 122.599 120.500 0.128 0.000 2.480 514 R HA 0.432 4.772 4.340 -0.000 0.000 0.306 514 R C -1.603 174.746 176.300 0.081 0.000 0.958 514 R CA -0.445 55.711 56.100 0.094 0.000 0.861 514 R CB 1.352 31.701 30.300 0.081 0.000 1.171 514 R HN 0.762 nan 8.270 nan 0.000 0.445 515 D N 2.812 123.251 120.400 0.065 0.000 2.316 515 D HA 0.131 4.770 4.640 -0.000 0.000 0.245 515 D C 0.805 177.132 176.300 0.045 0.000 1.171 515 D CA -0.238 53.794 54.000 0.054 0.000 0.856 515 D CB 1.046 41.871 40.800 0.043 0.000 1.090 515 D HN 0.485 nan 8.370 nan 0.000 0.476 516 R N 2.571 123.097 120.500 0.043 0.000 2.096 516 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 516 R C 2.070 178.386 176.300 0.027 0.000 1.127 516 R CA 1.128 57.248 56.100 0.034 0.000 0.968 516 R CB -0.151 30.168 30.300 0.031 0.000 0.861 516 R HN 0.572 nan 8.270 nan 0.000 0.440 517 G N 0.414 109.230 108.800 0.026 0.000 2.418 517 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 517 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 517 G C 1.519 176.431 174.900 0.020 0.000 1.158 517 G CA 1.487 46.600 45.100 0.021 0.000 0.771 517 G HN 0.472 nan 8.290 nan 0.000 0.545 518 T N -3.686 110.882 114.554 0.023 0.000 3.015 518 T HA 0.385 4.735 4.350 -0.000 0.000 0.250 518 T C 2.011 176.725 174.700 0.022 0.000 1.057 518 T CA 0.967 63.080 62.100 0.021 0.000 1.066 518 T CB 0.261 69.142 68.868 0.022 0.000 0.959 518 T HN 1.373 nan 8.240 nan 0.000 0.488 519 G N 1.842 110.658 108.800 0.026 0.000 2.179 519 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.260 519 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.260 519 G C 0.031 174.950 174.900 0.031 0.000 0.977 519 G CA 0.189 45.306 45.100 0.028 0.000 0.641 519 G HN 0.672 nan 8.290 nan 0.000 0.533 520 K N 0.887 121.306 120.400 0.033 0.000 2.448 520 K HA 0.433 4.753 4.320 -0.000 0.000 0.278 520 K C 0.213 176.843 176.600 0.050 0.000 1.009 520 K CA 0.492 56.801 56.287 0.037 0.000 0.995 520 K CB 0.559 33.080 32.500 0.035 0.000 0.917 520 K HN 0.420 nan 8.250 nan 0.000 0.481 521 E N 1.905 122.137 120.200 0.052 0.000 2.331 521 E HA 0.210 4.560 4.350 -0.000 0.000 0.275 521 E C -1.088 175.556 176.600 0.073 0.000 0.895 521 E CA -0.806 55.634 56.400 0.067 0.000 0.753 521 E CB 2.132 31.860 29.700 0.048 0.000 1.216 521 E HN 0.357 nan 8.360 nan 0.000 0.434 522 Q N 1.597 121.468 119.800 0.119 0.000 2.421 522 Q HA 0.423 4.763 4.340 -0.000 0.000 0.280 522 Q C -1.323 174.673 176.000 -0.005 0.000 1.085 522 Q CA -0.617 55.247 55.803 0.103 0.000 0.807 522 Q CB 3.052 31.951 28.738 0.268 0.000 1.405 522 Q HN 0.567 nan 8.270 nan 0.000 0.419 523 Q N 1.304 120.938 119.800 -0.276 0.000 2.418 523 Q HA 0.739 5.079 4.340 -0.000 0.000 0.282 523 Q C -1.473 174.121 176.000 -0.677 0.000 1.044 523 Q CA -0.525 54.993 55.803 -0.474 0.000 0.813 523 Q CB 2.311 30.915 28.738 -0.223 0.000 1.428 523 Q HN 0.740 nan 8.270 nan 0.000 0.402 524 I N -1.320 118.799 120.570 -0.751 0.000 3.074 524 I HA 0.799 4.969 4.170 -0.000 0.000 0.310 524 I C -1.286 174.629 176.117 -0.337 0.000 1.153 524 I CA -1.163 59.818 61.300 -0.531 0.000 0.993 524 I CB 2.211 39.870 38.000 -0.569 0.000 1.237 524 I HN 0.350 nan 8.210 nan 0.000 0.443 525 V N 4.128 123.903 119.914 -0.232 0.000 2.628 525 V HA 0.604 4.723 4.120 -0.000 0.000 0.306 525 V C -0.244 175.764 176.094 -0.143 0.000 1.045 525 V CA -0.505 61.694 62.300 -0.169 0.000 0.905 525 V CB 1.783 33.532 31.823 -0.122 0.000 0.997 525 V HN 0.451 nan 8.190 nan 0.000 0.436 526 I N 3.393 123.887 120.570 -0.127 0.000 2.969 526 I HA 0.559 4.728 4.170 -0.000 0.000 0.307 526 I C -0.570 175.505 176.117 -0.070 0.000 1.149 526 I CA -0.838 60.402 61.300 -0.100 0.000 1.008 526 I CB 2.298 40.226 38.000 -0.120 0.000 1.232 526 I HN 0.893 nan 8.210 nan 0.000 0.435 527 Q N 2.302 122.074 119.800 -0.047 0.000 2.375 527 Q HA 0.770 5.109 4.340 -0.000 0.000 0.271 527 Q C -1.012 174.982 176.000 -0.011 0.000 1.074 527 Q CA -0.678 55.109 55.803 -0.027 0.000 0.808 527 Q CB 2.209 30.934 28.738 -0.023 0.000 1.327 527 Q HN 0.606 nan 8.270 nan 0.000 0.441 540 M N 1.880 121.487 119.600 0.012 0.000 2.144 540 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 540 M C 2.115 178.423 176.300 0.012 0.000 1.067 540 M CA 2.012 57.320 55.300 0.014 0.000 1.095 540 M CB -0.122 32.489 32.600 0.018 0.000 1.365 540 M HN 0.456 nan 8.290 nan 0.000 0.406 541 I N -1.770 118.807 120.570 0.012 0.000 2.617 541 I HA -0.135 4.035 4.170 -0.000 0.000 0.256 541 I C 1.985 178.106 176.117 0.007 0.000 1.167 541 I CA 1.520 62.826 61.300 0.010 0.000 1.469 541 I CB -0.509 37.498 38.000 0.011 0.000 1.098 541 I HN 0.110 nan 8.210 nan 0.000 0.436 542 K N 0.696 121.100 120.400 0.006 0.000 2.167 542 K HA -0.110 4.209 4.320 -0.000 0.000 0.203 542 K C 2.085 178.687 176.600 0.003 0.000 1.052 542 K CA 1.130 57.420 56.287 0.004 0.000 0.956 542 K CB -0.019 32.483 32.500 0.004 0.000 0.735 542 K HN 0.508 nan 8.250 nan 0.000 0.451 543 E N 0.457 120.659 120.200 0.004 0.000 2.110 543 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 543 E C 1.739 178.340 176.600 0.001 0.000 0.988 543 E CA 1.102 57.504 56.400 0.003 0.000 0.804 543 E CB 0.030 29.733 29.700 0.004 0.000 0.745 543 E HN 0.307 nan 8.360 nan 0.000 0.458 544 A N 1.622 124.443 122.820 0.002 0.000 1.873 544 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 544 A C 1.981 179.564 177.584 -0.002 0.000 1.186 544 A CA 1.759 53.796 52.037 -0.000 0.000 0.616 544 A CB -0.684 18.317 19.000 0.002 0.000 0.823 544 A HN 0.510 nan 8.150 nan 0.000 0.442 545 E N 0.138 120.337 120.200 -0.000 0.000 2.150 545 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 545 E C 1.944 178.543 176.600 -0.002 0.000 0.985 545 E CA 1.340 57.739 56.400 -0.001 0.000 0.814 545 E CB -0.374 29.326 29.700 0.000 0.000 0.752 545 E HN 0.648 nan 8.360 nan 0.000 0.466 546 K N 1.218 121.617 120.400 -0.002 0.000 1.991 546 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 546 K C 1.966 178.563 176.600 -0.004 0.000 1.049 546 K CA 1.886 58.172 56.287 -0.002 0.000 0.932 546 K CB -0.025 32.474 32.500 -0.002 0.000 0.717 546 K HN 0.074 nan 8.250 nan 0.000 0.441 547 N N 0.478 119.175 118.700 -0.005 0.000 2.309 547 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 547 N C 1.618 177.122 175.510 -0.009 0.000 1.018 547 N CA 1.088 54.134 53.050 -0.008 0.000 0.876 547 N CB -0.223 38.258 38.487 -0.010 0.000 0.972 547 N HN 0.302 nan 8.380 nan 0.000 0.434 548 A N 1.257 124.072 122.820 -0.008 0.000 1.933 548 A HA 0.048 4.367 4.320 -0.000 0.000 0.218 548 A C 2.410 179.989 177.584 -0.007 0.000 1.175 548 A CA 1.690 53.722 52.037 -0.008 0.000 0.628 548 A CB -0.618 18.378 19.000 -0.007 0.000 0.814 548 A HN 0.309 nan 8.150 nan 0.000 0.444 549 A N -0.522 122.295 122.820 -0.006 0.000 1.898 549 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 549 A C 1.970 179.550 177.584 -0.006 0.000 1.181 549 A CA 2.030 54.063 52.037 -0.005 0.000 0.620 549 A CB -0.425 18.572 19.000 -0.004 0.000 0.819 549 A HN 0.456 nan 8.150 nan 0.000 0.442 550 E N 0.624 120.820 120.200 -0.007 0.000 2.106 550 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 550 E C 1.383 177.977 176.600 -0.009 0.000 0.984 550 E CA 1.418 57.813 56.400 -0.007 0.000 0.806 550 E CB -0.256 29.439 29.700 -0.008 0.000 0.750 550 E HN 0.554 nan 8.360 nan 0.000 0.458 551 D N -0.216 120.177 120.400 -0.010 0.000 2.144 551 D HA -0.134 4.505 4.640 -0.000 0.000 0.199 551 D C 1.577 177.871 176.300 -0.010 0.000 0.984 551 D CA 1.405 55.398 54.000 -0.012 0.000 0.834 551 D CB -0.394 40.398 40.800 -0.014 0.000 0.955 551 D HN 0.280 nan 8.370 nan 0.000 0.465 552 A N 0.572 123.387 122.820 -0.009 0.000 2.172 552 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 552 A C 1.838 179.417 177.584 -0.007 0.000 1.154 552 A CA 0.923 52.956 52.037 -0.007 0.000 0.701 552 A CB -0.274 18.722 19.000 -0.006 0.000 0.789 552 A HN 0.150 nan 8.150 nan 0.000 0.465 553 K N 0.008 120.404 120.400 -0.007 0.000 2.426 553 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 553 K C 0.957 177.553 176.600 -0.007 0.000 1.028 553 K CA -0.029 56.254 56.287 -0.006 0.000 1.047 553 K CB 0.078 32.575 32.500 -0.006 0.000 0.821 553 K HN 0.716 nan 8.250 nan 0.000 0.513 554 R N 1.255 121.750 120.500 -0.008 0.000 2.801 554 R HA 0.087 4.427 4.340 -0.000 0.000 0.273 554 R C 0.234 176.530 176.300 -0.007 0.000 1.080 554 R CA -0.039 56.056 56.100 -0.008 0.000 1.197 554 R CB 0.343 30.637 30.300 -0.010 0.000 1.109 554 R HN -0.206 nan 8.270 nan 0.000 0.535 555 K N 0.496 120.892 120.400 -0.007 0.000 2.477 555 K HA 0.157 4.476 4.320 -0.000 0.000 0.208 555 K C -0.549 176.047 176.600 -0.005 0.000 1.117 555 K CA -0.055 56.228 56.287 -0.006 0.000 1.039 555 K CB 0.874 33.371 32.500 -0.005 0.000 0.937 555 K HN 0.585 nan 8.250 nan 0.000 0.570 556 E N 1.381 121.577 120.200 -0.006 0.000 2.404 556 E HA 0.199 4.549 4.350 -0.000 0.000 0.261 556 E C -0.275 176.322 176.600 -0.005 0.000 1.074 556 E CA 0.112 56.509 56.400 -0.006 0.000 0.917 556 E CB 0.671 30.367 29.700 -0.006 0.000 0.965 556 E HN 0.034 nan 8.360 nan 0.000 0.433 557 L N 1.976 123.196 121.223 -0.004 0.000 2.334 557 L HA 0.509 4.848 4.340 -0.000 0.000 0.275 557 L C -0.555 176.313 176.870 -0.002 0.000 1.036 557 L CA -1.111 53.727 54.840 -0.003 0.000 0.807 557 L CB 1.314 43.372 42.059 -0.003 0.000 1.231 557 L HN 0.355 nan 8.230 nan 0.000 0.438 558 V N -0.901 119.012 119.914 -0.001 0.000 2.715 558 V HA 0.487 4.607 4.120 -0.000 0.000 0.310 558 V C -0.340 175.755 176.094 0.001 0.000 1.054 558 V CA -0.857 61.444 62.300 0.001 0.000 0.928 558 V CB 1.721 33.546 31.823 0.003 0.000 1.007 558 V HN 0.821 nan 8.190 nan 0.000 0.437 559 E N 2.270 122.472 120.200 0.003 0.000 2.290 559 E HA 0.391 4.740 4.350 -0.000 0.000 0.277 559 E C -0.939 175.663 176.600 0.003 0.000 1.035 559 E CA -0.460 55.942 56.400 0.003 0.000 0.873 559 E CB 1.548 31.251 29.700 0.005 0.000 1.029 559 E HN 0.721 nan 8.360 nan 0.000 0.419 560 V N 6.594 126.508 119.914 -0.000 0.000 2.432 560 V HA 0.150 4.269 4.120 -0.000 0.000 0.271 560 V C 0.103 176.195 176.094 -0.003 0.000 1.046 560 V CA -0.450 61.848 62.300 -0.003 0.000 0.945 560 V CB 0.955 32.774 31.823 -0.007 0.000 0.992 560 V HN 0.586 nan 8.190 nan 0.000 0.471 561 I N 5.099 125.667 120.570 -0.004 0.000 2.330 561 I HA 0.393 4.562 4.170 -0.000 0.000 0.289 561 I C -0.040 176.070 176.117 -0.011 0.000 1.001 561 I CA -0.294 61.005 61.300 -0.003 0.000 1.193 561 I CB 1.276 39.279 38.000 0.005 0.000 1.345 561 I HN 0.531 nan 8.210 nan 0.000 0.461 562 N N 5.689 124.383 118.700 -0.011 0.000 2.443 562 N HA 0.266 5.006 4.740 -0.000 0.000 0.269 562 N C 0.277 175.779 175.510 -0.013 0.000 0.985 562 N CA -0.262 52.779 53.050 -0.015 0.000 0.921 562 N CB 1.767 40.246 38.487 -0.014 0.000 1.195 562 N HN 0.462 nan 8.380 nan 0.000 0.492 563 Q N 1.130 120.920 119.800 -0.016 0.000 2.403 563 Q HA 0.257 4.596 4.340 -0.000 0.000 0.203 563 Q C 0.291 176.284 176.000 -0.011 0.000 0.932 563 Q CA -0.204 55.592 55.803 -0.012 0.000 0.945 563 Q CB 0.437 29.167 28.738 -0.013 0.000 1.045 563 Q HN 0.634 nan 8.270 nan 0.000 0.511 564 A N 2.526 125.338 122.820 -0.013 0.000 2.531 564 A HA 0.146 4.465 4.320 -0.000 0.000 0.236 564 A C 0.364 177.943 177.584 -0.007 0.000 1.062 564 A CA 0.147 52.177 52.037 -0.011 0.000 0.760 564 A CB -0.194 18.799 19.000 -0.012 0.000 0.995 564 A HN 0.528 nan 8.150 nan 0.000 0.501 565 E N 0.000 120.196 120.200 -0.006 0.000 2.725 565 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 565 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 565 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 565 E HN 0.000 nan 8.360 nan 0.000 0.440