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 1ef1_1_D DATA FIRST_RESID 488 DATA SEQUENCE AEASADLRAD AMAKDRSEEE RTTEAEKNER VQKHLKALTS ELANARDESK DATA SEQUENCE KTANDXIHAE NXRLGRDKYK TLRQIRQGNT KQRIDEFES 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 488 A HA 0.000 nan 4.320 nan 0.000 0.244 488 A C 0.000 177.583 177.584 -0.001 0.000 1.274 488 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 488 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 489 E N -1.016 119.183 120.200 -0.001 0.000 2.340 489 E HA 0.718 5.068 4.350 -0.000 0.000 0.273 489 E C -0.699 175.900 176.600 -0.001 0.000 0.891 489 E CA -0.479 55.921 56.400 -0.001 0.000 0.757 489 E CB 2.459 32.158 29.700 -0.001 0.000 1.231 489 E HN 1.503 nan 8.360 nan 0.000 0.439 490 A N 1.297 124.116 122.820 -0.001 0.000 2.589 490 A HA 0.755 5.075 4.320 -0.000 0.000 0.296 490 A C -1.186 176.397 177.584 -0.002 0.000 1.062 490 A CA -0.617 51.419 52.037 -0.001 0.000 0.686 490 A CB 1.858 20.857 19.000 -0.002 0.000 1.282 490 A HN 0.412 nan 8.150 nan 0.000 0.404 491 S N -0.581 115.118 115.700 -0.002 0.000 2.667 491 S HA 0.964 5.434 4.470 -0.000 0.000 0.292 491 S C -0.622 173.977 174.600 -0.002 0.000 1.126 491 S CA -0.065 58.134 58.200 -0.002 0.000 0.881 491 S CB 1.999 65.198 63.200 -0.002 0.000 1.132 491 S HN 2.224 nan 8.310 nan 0.000 0.492 492 A N 1.582 124.401 122.820 -0.002 0.000 2.511 492 A HA 0.538 4.858 4.320 -0.000 0.000 0.292 492 A C -1.687 175.896 177.584 -0.002 0.000 1.045 492 A CA -0.780 51.256 52.037 -0.002 0.000 0.870 492 A CB 0.653 19.651 19.000 -0.002 0.000 1.361 492 A HN 0.610 nan 8.150 nan 0.000 0.396 493 D N 1.358 121.757 120.400 -0.002 0.000 2.362 493 D HA 0.469 5.109 4.640 -0.000 0.000 0.242 493 D C -0.245 176.053 176.300 -0.003 0.000 1.132 493 D CA 0.506 54.504 54.000 -0.002 0.000 0.907 493 D CB 1.148 41.947 40.800 -0.002 0.000 1.195 493 D HN 0.466 nan 8.370 nan 0.000 0.429 494 L N 1.331 122.552 121.223 -0.002 0.000 2.372 494 L HA 0.684 5.024 4.340 -0.000 0.000 0.273 494 L C 0.368 177.236 176.870 -0.003 0.000 0.989 494 L CA -0.579 54.260 54.840 -0.003 0.000 0.841 494 L CB 1.260 43.318 42.059 -0.002 0.000 1.225 494 L HN 0.385 nan 8.230 nan 0.000 0.414 495 R N 2.322 122.820 120.500 -0.003 0.000 2.594 495 R HA 0.806 5.146 4.340 -0.000 0.000 0.265 495 R C -0.846 175.452 176.300 -0.004 0.000 1.070 495 R CA -0.105 55.993 56.100 -0.003 0.000 0.909 495 R CB 1.335 31.633 30.300 -0.003 0.000 1.243 495 R HN 0.699 nan 8.270 nan 0.000 0.455 496 A N 0.543 123.361 122.820 -0.004 0.000 2.444 496 A HA 0.510 4.830 4.320 -0.000 0.000 0.273 496 A C 0.692 178.273 177.584 -0.004 0.000 1.136 496 A CA 0.497 52.531 52.037 -0.004 0.000 0.799 496 A CB -0.756 18.242 19.000 -0.004 0.000 1.081 496 A HN 1.582 nan 8.150 nan 0.000 0.509 497 D N 2.725 123.122 120.400 -0.005 0.000 2.973 497 D HA 0.556 5.196 4.640 -0.000 0.000 0.263 497 D C 0.527 176.823 176.300 -0.007 0.000 1.266 497 D CA 0.125 54.121 54.000 -0.006 0.000 0.975 497 D CB 0.188 40.985 40.800 -0.006 0.000 1.032 497 D HN 1.364 nan 8.370 nan 0.000 0.510 498 A N 0.128 122.944 122.820 -0.006 0.000 2.550 498 A HA 0.365 4.685 4.320 -0.000 0.000 0.273 498 A C 2.022 179.601 177.584 -0.008 0.000 1.017 498 A CA 1.090 53.123 52.037 -0.007 0.000 0.910 498 A CB -0.805 18.192 19.000 -0.006 0.000 0.891 498 A HN 1.504 nan 8.150 nan 0.000 0.507 499 M N 2.359 121.954 119.600 -0.010 0.000 2.394 499 M HA 0.519 4.999 4.480 -0.000 0.000 0.266 499 M C 1.435 177.727 176.300 -0.014 0.000 1.098 499 M CA 1.622 56.915 55.300 -0.012 0.000 1.149 499 M CB -1.730 30.862 32.600 -0.013 0.000 1.369 499 M HN 1.774 nan 8.290 nan 0.000 0.450 500 A N 0.851 123.663 122.820 -0.013 0.000 2.366 500 A HA 0.546 4.866 4.320 -0.000 0.000 0.250 500 A C 0.381 177.958 177.584 -0.012 0.000 1.099 500 A CA 0.216 52.245 52.037 -0.013 0.000 0.794 500 A CB 0.112 19.105 19.000 -0.011 0.000 1.056 500 A HN 0.740 nan 8.150 nan 0.000 0.499 501 K N 0.137 120.530 120.400 -0.012 0.000 2.589 501 K HA 0.233 4.553 4.320 -0.000 0.000 0.265 501 K C -1.665 174.931 176.600 -0.007 0.000 0.935 501 K CA -0.614 55.667 56.287 -0.009 0.000 0.850 501 K CB 1.430 33.924 32.500 -0.010 0.000 1.372 501 K HN 0.811 nan 8.250 nan 0.000 0.420 502 D N 2.155 122.553 120.400 -0.005 0.000 2.472 502 D HA 0.039 4.679 4.640 -0.000 0.000 0.237 502 D C 0.013 176.313 176.300 -0.001 0.000 1.141 502 D CA 1.137 55.135 54.000 -0.002 0.000 0.875 502 D CB 0.503 41.302 40.800 -0.002 0.000 1.192 502 D HN 0.618 nan 8.370 nan 0.000 0.450 503 R N 1.093 121.595 120.500 0.003 0.000 4.000 503 R HA -0.254 4.086 4.340 -0.000 0.000 0.348 503 R C 1.567 177.870 176.300 0.005 0.000 1.204 503 R CA 0.913 57.017 56.100 0.007 0.000 0.987 503 R CB -2.477 27.828 30.300 0.008 0.000 1.446 503 R HN 0.595 nan 8.270 nan 0.000 0.555 504 S N 1.096 116.794 115.700 -0.004 0.000 2.420 504 S HA -0.237 4.232 4.470 -0.000 0.000 0.237 504 S C 1.730 176.316 174.600 -0.024 0.000 1.023 504 S CA 1.340 59.530 58.200 -0.016 0.000 0.991 504 S CB -0.187 62.997 63.200 -0.025 0.000 0.792 504 S HN 0.593 nan 8.310 nan 0.000 0.488 505 E N 2.067 122.263 120.200 -0.007 0.000 2.267 505 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 505 E C 1.416 178.049 176.600 0.055 0.000 0.998 505 E CA 1.468 57.872 56.400 0.007 0.000 0.830 505 E CB -0.672 29.072 29.700 0.074 0.000 0.751 505 E HN 0.798 nan 8.360 nan 0.000 0.491 506 E N 0.386 120.616 120.200 0.050 0.000 2.347 506 E HA -0.093 4.256 4.350 -0.000 0.000 0.196 506 E C 1.041 177.672 176.600 0.052 0.000 1.008 506 E CA 0.669 57.111 56.400 0.070 0.000 0.852 506 E CB 0.165 29.892 29.700 0.045 0.000 0.783 506 E HN 0.248 nan 8.360 nan 0.000 0.505 507 E N 0.292 120.493 120.200 0.003 0.000 2.498 507 E HA 0.106 4.456 4.350 -0.000 0.000 0.203 507 E C 0.139 176.699 176.600 -0.067 0.000 1.013 507 E CA -0.018 56.373 56.400 -0.016 0.000 0.927 507 E CB 0.262 29.949 29.700 -0.022 0.000 1.012 507 E HN 0.123 nan 8.360 nan 0.000 0.482 508 R N 1.086 121.489 120.500 -0.161 0.000 2.738 508 R HA 0.225 4.565 4.340 -0.000 0.000 0.268 508 R C 0.722 176.853 176.300 -0.281 0.000 1.062 508 R CA 0.484 56.361 56.100 -0.371 0.000 1.158 508 R CB 0.457 30.225 30.300 -0.887 0.000 1.046 508 R HN 0.044 nan 8.270 nan 0.000 0.493 509 T N -2.314 112.100 114.554 -0.234 0.000 2.910 509 T HA 0.402 4.752 4.350 -0.000 0.000 0.287 509 T C 0.210 174.918 174.700 0.013 0.000 1.050 509 T CA -0.995 61.091 62.100 -0.024 0.000 1.011 509 T CB 1.678 70.542 68.868 -0.007 0.000 1.195 509 T HN 0.614 nan 8.240 nan 0.000 0.540 510 T N -1.308 113.340 114.554 0.157 0.000 2.874 510 T HA 0.355 4.705 4.350 -0.000 0.000 0.281 510 T C 1.094 175.843 174.700 0.082 0.000 0.994 510 T CA -0.419 61.794 62.100 0.188 0.000 1.015 510 T CB 1.217 70.191 68.868 0.176 0.000 1.028 510 T HN 0.745 nan 8.240 nan 0.000 0.523 511 E N 1.181 121.428 120.200 0.078 0.000 2.077 511 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 511 E C 2.265 178.884 176.600 0.032 0.000 0.989 511 E CA 1.813 58.238 56.400 0.041 0.000 0.800 511 E CB -0.958 28.768 29.700 0.043 0.000 0.746 511 E HN 0.810 nan 8.360 nan 0.000 0.452 512 A N 0.505 123.351 122.820 0.044 0.000 1.972 512 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 512 A C 2.187 179.786 177.584 0.024 0.000 1.169 512 A CA 1.788 53.844 52.037 0.032 0.000 0.635 512 A CB -0.616 18.410 19.000 0.044 0.000 0.810 512 A HN 0.446 nan 8.150 nan 0.000 0.446 513 E N 0.167 120.386 120.200 0.033 0.000 2.158 513 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 513 E C 1.714 178.319 176.600 0.009 0.000 0.982 513 E CA 1.255 57.669 56.400 0.024 0.000 0.823 513 E CB -0.040 29.681 29.700 0.037 0.000 0.766 513 E HN 0.789 nan 8.360 nan 0.000 0.468 514 K N -0.724 119.680 120.400 0.006 0.000 2.367 514 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 514 K C 0.518 177.111 176.600 -0.011 0.000 1.027 514 K CA -0.119 56.164 56.287 -0.006 0.000 1.075 514 K CB 0.342 32.835 32.500 -0.012 0.000 0.845 514 K HN -0.152 nan 8.250 nan 0.000 0.529 515 N N 1.248 119.941 118.700 -0.012 0.000 2.626 515 N HA 0.094 4.834 4.740 -0.000 0.000 0.249 515 N C 0.435 175.920 175.510 -0.043 0.000 1.021 515 N CA 0.336 53.370 53.050 -0.026 0.000 0.886 515 N CB 1.658 40.132 38.487 -0.022 0.000 1.149 515 N HN 0.282 nan 8.380 nan 0.000 0.517 516 E N 2.611 122.783 120.200 -0.047 0.000 2.118 516 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 516 E C 2.022 178.558 176.600 -0.106 0.000 0.992 516 E CA 2.170 58.536 56.400 -0.057 0.000 0.804 516 E CB -0.750 28.923 29.700 -0.044 0.000 0.741 516 E HN 0.761 nan 8.360 nan 0.000 0.458 517 R N 0.204 120.610 120.500 -0.156 0.000 2.075 517 R HA 0.124 4.464 4.340 -0.000 0.000 0.232 517 R C 2.798 178.810 176.300 -0.480 0.000 1.126 517 R CA 1.461 57.361 56.100 -0.333 0.000 0.963 517 R CB -1.347 28.770 30.300 -0.304 0.000 0.858 517 R HN 0.458 nan 8.270 nan 0.000 0.435 518 V N 1.126 120.903 119.914 -0.229 0.000 2.427 518 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 518 V C 2.775 178.852 176.094 -0.027 0.000 1.051 518 V CA 2.262 64.508 62.300 -0.090 0.000 1.048 518 V CB -0.405 31.411 31.823 -0.012 0.000 0.666 518 V HN 0.748 nan 8.190 nan 0.000 0.456 519 Q N 0.317 120.092 119.800 -0.041 0.000 2.079 519 Q HA -0.244 4.096 4.340 -0.000 0.000 0.200 519 Q C 2.453 178.455 176.000 0.004 0.000 0.974 519 Q CA 1.782 57.581 55.803 -0.006 0.000 0.840 519 Q CB -0.225 28.507 28.738 -0.010 0.000 0.898 519 Q HN 0.508 nan 8.270 nan 0.000 0.430 520 K N -0.304 120.075 120.400 -0.035 0.000 2.057 520 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 520 K C 1.773 178.439 176.600 0.110 0.000 1.049 520 K CA 1.692 57.984 56.287 0.008 0.000 0.931 520 K CB -0.292 32.189 32.500 -0.031 0.000 0.714 520 K HN 0.403 nan 8.250 nan 0.000 0.440 521 H N 1.266 120.341 119.070 0.010 0.000 2.319 521 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 521 H C 2.261 177.595 175.328 0.010 0.000 1.092 521 H CA 1.571 57.624 56.048 0.009 0.000 1.302 521 H CB -0.525 29.242 29.762 0.008 0.000 1.373 521 H HN 0.138 nan 8.280 nan 0.000 0.497 522 L N 0.074 121.389 121.223 0.153 0.000 2.131 522 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 522 L C 2.447 179.356 176.870 0.065 0.000 1.092 522 L CA 1.151 56.043 54.840 0.087 0.000 0.759 522 L CB -0.244 41.858 42.059 0.071 0.000 0.903 522 L HN 0.109 nan 8.230 nan 0.000 0.435 523 K N 0.184 120.621 120.400 0.063 0.000 2.026 523 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 523 K C 2.161 178.787 176.600 0.044 0.000 1.048 523 K CA 1.430 57.745 56.287 0.047 0.000 0.929 523 K CB -0.407 32.117 32.500 0.040 0.000 0.713 523 K HN 0.253 nan 8.250 nan 0.000 0.439 524 A N 0.538 123.391 122.820 0.055 0.000 1.883 524 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 524 A C 2.169 179.768 177.584 0.026 0.000 1.186 524 A CA 1.516 53.578 52.037 0.041 0.000 0.624 524 A CB -0.789 18.243 19.000 0.053 0.000 0.822 524 A HN 0.266 nan 8.150 nan 0.000 0.444 525 L N -0.589 120.650 121.223 0.026 0.000 2.131 525 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 525 L C 2.761 179.641 176.870 0.016 0.000 1.092 525 L CA 1.693 56.540 54.840 0.013 0.000 0.759 525 L CB -0.707 41.359 42.059 0.012 0.000 0.903 525 L HN 0.396 nan 8.230 nan 0.000 0.435 526 T N -1.171 113.398 114.554 0.025 0.000 2.746 526 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 526 T C 2.120 176.831 174.700 0.018 0.000 1.039 526 T CA 1.643 63.757 62.100 0.024 0.000 1.142 526 T CB -0.088 68.799 68.868 0.031 0.000 0.866 526 T HN 0.295 nan 8.240 nan 0.000 0.444 527 S N 1.391 117.101 115.700 0.017 0.000 2.348 527 S HA -0.113 4.357 4.470 -0.000 0.000 0.221 527 S C 2.105 176.710 174.600 0.009 0.000 1.033 527 S CA 1.116 59.324 58.200 0.013 0.000 1.010 527 S CB -0.330 62.879 63.200 0.014 0.000 0.891 527 S HN 0.611 nan 8.310 nan 0.000 0.442 528 E N 0.887 121.091 120.200 0.007 0.000 2.160 528 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 528 E C 1.665 178.266 176.600 0.001 0.000 0.991 528 E CA 0.925 57.326 56.400 0.002 0.000 0.810 528 E CB -0.269 29.430 29.700 -0.003 0.000 0.742 528 E HN 0.439 nan 8.360 nan 0.000 0.466 529 L N -0.070 121.155 121.223 0.003 0.000 2.529 529 L HA 0.152 4.492 4.340 -0.000 0.000 0.223 529 L C 2.345 179.218 176.870 0.005 0.000 1.113 529 L CA 0.028 54.870 54.840 0.002 0.000 0.861 529 L CB -0.130 41.930 42.059 0.002 0.000 1.012 529 L HN 0.093 nan 8.230 nan 0.000 0.461 530 A N 0.948 123.772 122.820 0.007 0.000 1.908 530 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 530 A C 2.004 179.592 177.584 0.006 0.000 1.181 530 A CA 2.375 54.417 52.037 0.009 0.000 0.627 530 A CB -0.595 18.411 19.000 0.010 0.000 0.818 530 A HN 0.439 nan 8.150 nan 0.000 0.445 531 N N -0.568 118.135 118.700 0.005 0.000 2.216 531 N HA 0.066 4.806 4.740 -0.000 0.000 0.183 531 N C 1.693 177.205 175.510 0.002 0.000 1.017 531 N CA 1.145 54.197 53.050 0.003 0.000 0.861 531 N CB -0.213 38.275 38.487 0.003 0.000 0.986 531 N HN 0.425 nan 8.380 nan 0.000 0.428 532 A N 0.081 122.902 122.820 0.002 0.000 2.067 532 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 532 A C 1.152 178.736 177.584 0.001 0.000 1.156 532 A CA 0.258 52.295 52.037 0.000 0.000 0.683 532 A CB -0.132 18.867 19.000 -0.001 0.000 0.808 532 A HN 0.138 nan 8.150 nan 0.000 0.455 533 R N 1.607 122.109 120.500 0.002 0.000 2.401 533 R HA 0.124 4.464 4.340 -0.000 0.000 0.299 533 R C -0.912 175.390 176.300 0.004 0.000 1.064 533 R CA -0.236 55.866 56.100 0.003 0.000 1.000 533 R CB 0.032 30.335 30.300 0.006 0.000 0.973 533 R HN 0.181 nan 8.270 nan 0.000 0.438 534 D N 3.770 124.171 120.400 0.003 0.000 2.393 534 D HA 0.021 4.661 4.640 -0.000 0.000 0.232 534 D C -0.159 176.143 176.300 0.004 0.000 1.192 534 D CA -0.078 53.924 54.000 0.003 0.000 0.882 534 D CB 0.800 41.601 40.800 0.002 0.000 1.038 534 D HN 0.531 nan 8.370 nan 0.000 0.499 535 E N 1.354 121.557 120.200 0.005 0.000 2.515 535 E HA -0.098 4.252 4.350 -0.000 0.000 0.201 535 E C 1.277 177.881 176.600 0.006 0.000 1.071 535 E CA 0.299 56.703 56.400 0.007 0.000 0.880 535 E CB 0.097 29.802 29.700 0.007 0.000 0.828 535 E HN 0.466 nan 8.360 nan 0.000 0.540 536 S N -0.237 115.466 115.700 0.005 0.000 2.557 536 S HA 0.137 4.607 4.470 -0.000 0.000 0.223 536 S C 0.681 175.283 174.600 0.004 0.000 0.969 536 S CA -0.365 57.837 58.200 0.004 0.000 0.927 536 S CB 0.225 63.427 63.200 0.003 0.000 0.806 536 S HN -0.068 nan 8.310 nan 0.000 0.489 537 K N 1.890 122.293 120.400 0.004 0.000 2.606 537 K HA 0.366 4.686 4.320 -0.000 0.000 0.196 537 K C -1.131 175.472 176.600 0.005 0.000 1.048 537 K CA -0.073 56.216 56.287 0.004 0.000 1.017 537 K CB 1.011 33.512 32.500 0.002 0.000 1.413 537 K HN 0.231 nan 8.250 nan 0.000 0.568 538 K N 1.473 121.877 120.400 0.007 0.000 2.292 538 K HA 0.229 4.549 4.320 -0.000 0.000 0.257 538 K C 0.223 176.828 176.600 0.009 0.000 0.940 538 K CA -0.479 55.814 56.287 0.010 0.000 0.811 538 K CB 1.903 34.411 32.500 0.014 0.000 1.120 538 K HN 0.385 nan 8.250 nan 0.000 0.428 539 T N -1.187 113.373 114.554 0.009 0.000 2.881 539 T HA 0.327 4.677 4.350 -0.000 0.000 0.278 539 T C 1.377 176.085 174.700 0.014 0.000 0.982 539 T CA -0.397 61.708 62.100 0.008 0.000 0.989 539 T CB 1.558 70.429 68.868 0.005 0.000 1.058 539 T HN 0.529 nan 8.240 nan 0.000 0.529 540 A N 1.579 124.406 122.820 0.012 0.000 1.908 540 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 540 A C 2.297 179.895 177.584 0.023 0.000 1.181 540 A CA 1.734 53.780 52.037 0.015 0.000 0.627 540 A CB -1.242 17.765 19.000 0.011 0.000 0.818 540 A HN 0.836 nan 8.150 nan 0.000 0.445 541 N N 0.876 119.589 118.700 0.022 0.000 2.120 541 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 541 N C 0.395 175.940 175.510 0.057 0.000 1.024 541 N CA 0.974 54.044 53.050 0.033 0.000 0.852 541 N CB -0.499 37.998 38.487 0.017 0.000 1.003 541 N HN 0.474 nan 8.380 nan 0.000 0.424 545 H N 2.397 121.462 119.070 -0.007 0.000 2.319 545 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 545 H C 2.052 177.376 175.328 -0.006 0.000 1.092 545 H CA 2.545 58.588 56.048 -0.008 0.000 1.302 545 H CB 0.160 29.917 29.762 -0.008 0.000 1.373 545 H HN 0.378 nan 8.280 nan 0.000 0.497 546 A N 0.213 122.992 122.820 -0.067 0.000 1.933 546 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 546 A C 2.330 179.839 177.584 -0.125 0.000 1.175 546 A CA 1.817 53.796 52.037 -0.096 0.000 0.628 546 A CB -0.553 18.457 19.000 0.018 0.000 0.814 546 A HN 0.589 nan 8.150 nan 0.000 0.444 547 E N 0.816 120.967 120.200 -0.083 0.000 2.106 547 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 547 E C 0.789 177.334 176.600 -0.092 0.000 0.984 547 E CA 0.532 56.892 56.400 -0.066 0.000 0.806 547 E CB -0.220 29.459 29.700 -0.035 0.000 0.750 547 E HN 0.555 nan 8.360 nan 0.000 0.458 551 L N 1.198 122.392 121.223 -0.048 0.000 2.591 551 L HA 0.328 4.668 4.340 -0.000 0.000 0.228 551 L C 0.847 177.699 176.870 -0.030 0.000 1.133 551 L CA 0.861 55.681 54.840 -0.034 0.000 0.880 551 L CB 0.707 42.747 42.059 -0.032 0.000 1.033 551 L HN 0.586 nan 8.230 nan 0.000 0.450 552 G N 1.181 109.959 108.800 -0.037 0.000 2.198 552 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 552 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 552 G C 0.148 175.034 174.900 -0.022 0.000 1.042 552 G CA -0.201 44.883 45.100 -0.025 0.000 0.791 552 G HN 0.382 nan 8.290 nan 0.000 0.502 553 R N 0.286 120.763 120.500 -0.038 0.000 2.457 553 R HA 0.587 4.927 4.340 -0.000 0.000 0.284 553 R C -0.059 176.220 176.300 -0.035 0.000 1.024 553 R CA 0.101 56.180 56.100 -0.034 0.000 1.025 553 R CB 0.864 31.137 30.300 -0.045 0.000 1.063 553 R HN 0.585 nan 8.270 nan 0.000 0.493 554 D N -0.925 119.456 120.400 -0.030 0.000 2.570 554 D HA 0.132 4.772 4.640 -0.000 0.000 0.244 554 D C 0.307 176.533 176.300 -0.123 0.000 1.178 554 D CA -1.000 52.971 54.000 -0.050 0.000 0.881 554 D CB 1.382 42.186 40.800 0.007 0.000 1.453 554 D HN 0.231 nan 8.370 nan 0.000 0.447 555 K N -0.389 119.848 120.400 -0.272 0.000 2.059 555 K HA -0.245 4.075 4.320 -0.000 0.000 0.212 555 K C 1.205 177.563 176.600 -0.405 0.000 1.050 555 K CA 1.679 57.709 56.287 -0.429 0.000 0.927 555 K CB -0.308 31.753 32.500 -0.731 0.000 0.714 555 K HN 0.587 nan 8.250 nan 0.000 0.447 556 Y N 0.083 120.388 120.300 0.008 0.000 2.220 556 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 556 Y C 2.393 178.294 175.900 0.003 0.000 1.129 556 Y CA 1.005 59.108 58.100 0.005 0.000 1.161 556 Y CB -0.173 38.290 38.460 0.004 0.000 0.997 556 Y HN 0.025 nan 8.280 nan 0.000 0.522 557 K N 0.411 120.873 120.400 0.104 0.000 2.057 557 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 557 K C 1.960 178.575 176.600 0.026 0.000 1.049 557 K CA 1.969 58.292 56.287 0.060 0.000 0.931 557 K CB -0.606 31.919 32.500 0.043 0.000 0.714 557 K HN 0.129 nan 8.250 nan 0.000 0.440 558 T N 1.118 115.670 114.554 -0.004 0.000 2.777 558 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 558 T C 1.483 176.181 174.700 -0.003 0.000 1.040 558 T CA 1.149 63.241 62.100 -0.012 0.000 1.141 558 T CB -0.237 68.610 68.868 -0.034 0.000 0.868 558 T HN 0.066 nan 8.240 nan 0.000 0.444 559 L N 1.388 122.610 121.223 -0.001 0.000 2.042 559 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 559 L C 2.521 179.407 176.870 0.027 0.000 1.076 559 L CA 1.723 56.572 54.840 0.016 0.000 0.749 559 L CB -0.634 41.450 42.059 0.041 0.000 0.893 559 L HN 0.122 nan 8.230 nan 0.000 0.432 560 R N -0.982 119.541 120.500 0.039 0.000 2.070 560 R HA -0.256 4.084 4.340 -0.000 0.000 0.233 560 R C 2.347 178.660 176.300 0.022 0.000 1.137 560 R CA 1.973 58.094 56.100 0.035 0.000 0.945 560 R CB -0.255 30.070 30.300 0.042 0.000 0.845 560 R HN 0.536 nan 8.270 nan 0.000 0.430 561 Q N 1.118 120.929 119.800 0.018 0.000 2.084 561 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 561 Q C 1.970 177.976 176.000 0.010 0.000 0.978 561 Q CA 2.227 58.037 55.803 0.012 0.000 0.844 561 Q CB -0.347 28.396 28.738 0.009 0.000 0.898 561 Q HN 0.684 nan 8.270 nan 0.000 0.426 562 I N -2.777 117.798 120.570 0.009 0.000 3.291 562 I HA 0.024 4.194 4.170 -0.000 0.000 0.279 562 I C 1.284 177.406 176.117 0.008 0.000 1.294 562 I CA 0.623 61.928 61.300 0.009 0.000 1.428 562 I CB -0.125 37.878 38.000 0.006 0.000 1.070 562 I HN 0.043 nan 8.210 nan 0.000 0.478 563 R N 0.815 121.320 120.500 0.008 0.000 2.334 563 R HA 0.250 4.590 4.340 -0.000 0.000 0.216 563 R C 0.351 176.656 176.300 0.007 0.000 0.905 563 R CA -0.152 55.952 56.100 0.006 0.000 1.064 563 R CB 0.117 30.421 30.300 0.007 0.000 1.046 563 R HN 0.524 nan 8.270 nan 0.000 0.508 564 Q N 0.344 120.150 119.800 0.009 0.000 2.417 564 Q HA 0.323 4.663 4.340 -0.000 0.000 0.241 564 Q C 0.456 176.462 176.000 0.009 0.000 1.008 564 Q CA 0.587 56.395 55.803 0.009 0.000 0.901 564 Q CB 1.015 29.759 28.738 0.010 0.000 1.259 564 Q HN 0.303 nan 8.270 nan 0.000 0.489 565 G N 1.104 109.909 108.800 0.009 0.000 2.712 565 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.683 565 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.683 565 G C -0.957 173.948 174.900 0.008 0.000 1.320 565 G CA -0.420 44.686 45.100 0.010 0.000 0.847 565 G HN 0.845 nan 8.290 nan 0.000 0.553 566 N N -1.516 117.189 118.700 0.009 0.000 2.478 566 N HA 0.623 5.362 4.740 -0.000 0.000 0.275 566 N C 1.366 176.881 175.510 0.008 0.000 1.221 566 N CA 0.337 53.391 53.050 0.007 0.000 0.979 566 N CB 0.518 39.009 38.487 0.007 0.000 1.202 566 N HN 0.532 nan 8.380 nan 0.000 0.564 567 T N -0.786 113.770 114.554 0.004 0.000 2.737 567 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 567 T C 1.374 176.080 174.700 0.011 0.000 1.040 567 T CA 1.457 63.558 62.100 0.002 0.000 1.142 567 T CB -0.267 68.599 68.868 -0.003 0.000 0.861 567 T HN 0.582 nan 8.240 nan 0.000 0.456 568 K N 0.651 121.059 120.400 0.014 0.000 2.062 568 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 568 K C 2.467 179.085 176.600 0.030 0.000 1.051 568 K CA 1.091 57.392 56.287 0.022 0.000 0.941 568 K CB -0.046 32.465 32.500 0.018 0.000 0.719 568 K HN 0.392 nan 8.250 nan 0.000 0.440 569 Q N -0.052 119.763 119.800 0.025 0.000 2.084 569 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 569 Q C 2.141 178.165 176.000 0.040 0.000 0.978 569 Q CA 1.521 57.341 55.803 0.028 0.000 0.844 569 Q CB -0.008 28.742 28.738 0.021 0.000 0.898 569 Q HN 0.233 nan 8.270 nan 0.000 0.426 570 R N 0.058 120.580 120.500 0.036 0.000 2.115 570 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 570 R C 2.132 178.480 176.300 0.080 0.000 1.100 570 R CA 0.884 57.012 56.100 0.046 0.000 0.980 570 R CB -0.073 30.239 30.300 0.020 0.000 0.875 570 R HN 0.277 nan 8.270 nan 0.000 0.445 571 I N 0.709 121.323 120.570 0.073 0.000 2.439 571 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 571 I C 1.308 177.532 176.117 0.179 0.000 1.139 571 I CA 1.033 62.409 61.300 0.127 0.000 1.438 571 I CB -0.170 37.879 38.000 0.081 0.000 1.085 571 I HN 0.078 nan 8.210 nan 0.000 0.427 572 D N 0.625 121.088 120.400 0.105 0.000 2.117 572 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 572 D C 1.991 178.337 176.300 0.077 0.000 0.982 572 D CA 1.036 55.082 54.000 0.078 0.000 0.828 572 D CB -0.166 40.662 40.800 0.046 0.000 0.967 572 D HN 0.363 nan 8.370 nan 0.000 0.464 573 E N -0.397 119.856 120.200 0.088 0.000 2.110 573 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 573 E C 1.952 178.621 176.600 0.114 0.000 0.988 573 E CA 0.520 56.967 56.400 0.079 0.000 0.804 573 E CB -0.151 29.594 29.700 0.075 0.000 0.745 573 E HN 0.192 nan 8.360 nan 0.000 0.458 574 F N 2.109 122.059 119.950 0.000 0.000 2.095 574 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 574 F C 2.021 177.821 175.800 0.000 0.000 1.104 574 F CA 1.565 59.565 58.000 0.000 0.000 1.232 574 F CB -0.112 38.888 39.000 0.000 0.000 0.987 574 F HN -0.020 nan 8.300 nan 0.000 0.475 575 E N 0.673 120.787 120.200 -0.143 0.000 2.150 575 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 575 E C 1.563 178.042 176.600 -0.202 0.000 0.985 575 E CA 0.859 57.094 56.400 -0.276 0.000 0.814 575 E CB -0.828 28.825 29.700 -0.078 0.000 0.752 575 E HN 0.488 nan 8.360 nan 0.000 0.466 576 S N 0.000 115.637 115.700 -0.104 0.000 2.498 576 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 576 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 576 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 576 S HN 0.000 nan 8.310 nan 0.000 0.517