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 3csy_1_P DATA FIRST_RESID 503 DATA SEQUENCE AIVNAQPKcN PNLHYWTTQX XXAAIGLAWI PYFGPAAEGI YTEGLMHNQD DATA SEQUENCE GLIcGLRQLA NETTQALQLF LRATTELRTF SILNRKAIDF LLQRWG 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 503 A HA 0.000 nan 4.320 nan 0.000 0.244 503 A C 0.000 177.578 177.584 -0.009 0.000 1.274 503 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 503 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 504 I N -2.384 118.179 120.570 -0.011 0.000 2.924 504 I HA 0.933 5.103 4.170 -0.000 0.000 0.316 504 I C -0.477 175.635 176.117 -0.008 0.000 1.014 504 I CA -1.339 59.955 61.300 -0.010 0.000 1.106 504 I CB 2.004 39.997 38.000 -0.012 0.000 1.311 504 I HN -0.126 nan 8.210 nan 0.000 0.502 505 V N 2.335 122.245 119.914 -0.006 0.000 2.612 505 V HA 0.290 4.410 4.120 -0.000 0.000 0.301 505 V C -0.323 175.769 176.094 -0.003 0.000 1.059 505 V CA -0.675 61.622 62.300 -0.004 0.000 0.886 505 V CB 1.326 33.147 31.823 -0.003 0.000 1.007 505 V HN 0.843 nan 8.190 nan 0.000 0.426 506 N N 2.821 121.520 118.700 -0.002 0.000 2.492 506 N HA 0.302 5.042 4.740 -0.000 0.000 0.262 506 N C 0.521 176.031 175.510 0.001 0.000 1.202 506 N CA 0.778 53.827 53.050 -0.001 0.000 0.926 506 N CB 1.987 40.475 38.487 0.001 0.000 1.078 506 N HN 0.910 nan 8.380 nan 0.000 0.454 507 A N 3.269 126.090 122.820 0.001 0.000 2.551 507 A HA 0.112 4.432 4.320 -0.000 0.000 0.252 507 A C 0.431 178.017 177.584 0.003 0.000 1.199 507 A CA -0.218 51.820 52.037 0.002 0.000 0.972 507 A CB 0.200 19.201 19.000 0.001 0.000 1.153 507 A HN 0.612 nan 8.150 nan 0.000 0.559 508 Q N 0.470 120.273 119.800 0.004 0.000 2.474 508 Q HA 0.147 4.487 4.340 -0.000 0.000 0.256 508 Q C -1.438 174.565 176.000 0.006 0.000 1.048 508 Q CA -1.251 54.556 55.803 0.006 0.000 0.922 508 Q CB -0.063 28.679 28.738 0.007 0.000 1.288 508 Q HN 0.125 nan 8.270 nan 0.000 0.484 509 P HA -0.088 nan 4.420 nan 0.000 0.216 509 P C -0.464 176.842 177.300 0.009 0.000 1.150 509 P CA 1.599 64.704 63.100 0.007 0.000 0.837 509 P CB 0.395 32.099 31.700 0.008 0.000 0.786 510 K N -2.601 117.805 120.400 0.011 0.000 2.527 510 K HA 0.496 4.816 4.320 -0.000 0.000 0.260 510 K C -1.709 174.900 176.600 0.015 0.000 0.937 510 K CA -0.733 55.562 56.287 0.013 0.000 0.826 510 K CB 2.397 34.905 32.500 0.015 0.000 1.359 510 K HN -0.155 nan 8.250 nan 0.000 0.434 511 c N 2.264 120.874 118.600 0.017 0.000 2.340 511 c HA 0.460 5.030 4.570 -0.000 0.000 0.323 511 c C -0.949 173.157 174.090 0.027 0.000 1.260 511 c CA -0.695 55.646 56.329 0.020 0.000 1.464 511 c CB -0.155 42.365 42.510 0.016 0.000 2.156 511 c HN 0.722 nan 8.230 nan 0.000 0.476 512 N N 7.076 125.796 118.700 0.034 0.000 2.918 512 N HA 0.209 4.949 4.740 -0.000 0.000 0.247 512 N C -1.371 174.171 175.510 0.053 0.000 1.117 512 N CA -0.797 52.280 53.050 0.045 0.000 1.005 512 N CB 1.418 39.935 38.487 0.051 0.000 1.297 512 N HN 0.687 nan 8.380 nan 0.000 0.513 513 P HA -0.116 nan 4.420 nan 0.000 0.223 513 P C -0.175 177.150 177.300 0.042 0.000 1.144 513 P CA 0.791 63.917 63.100 0.044 0.000 0.783 513 P CB 0.429 32.158 31.700 0.048 0.000 0.771 514 N N 0.933 119.661 118.700 0.048 0.000 2.488 514 N HA 0.149 4.889 4.740 -0.000 0.000 0.274 514 N C -0.246 175.245 175.510 -0.032 0.000 1.111 514 N CA -0.301 52.737 53.050 -0.021 0.000 0.974 514 N CB 1.075 39.545 38.487 -0.028 0.000 1.089 514 N HN 0.010 nan 8.380 nan 0.000 0.465 515 L N 4.891 126.055 121.223 -0.098 0.000 2.360 515 L HA 0.176 4.516 4.340 -0.000 0.000 0.265 515 L C -0.261 176.599 176.870 -0.016 0.000 1.066 515 L CA -0.586 54.254 54.840 -0.001 0.000 0.929 515 L CB -0.416 41.659 42.059 0.027 0.000 1.306 515 L HN 0.439 nan 8.230 nan 0.000 0.434 516 H N 4.978 124.069 119.070 0.035 0.000 3.086 516 H HA 0.139 4.695 4.556 -0.000 0.000 0.265 516 H C -0.803 174.559 175.328 0.057 0.000 1.092 516 H CA 0.234 56.275 56.048 -0.012 0.000 1.487 516 H CB -0.070 29.687 29.762 -0.008 0.000 1.514 516 H HN 0.586 nan 8.280 nan 0.000 0.497 517 Y N 2.111 122.455 120.300 0.072 0.000 2.528 517 Y HA 0.510 5.060 4.550 -0.000 0.000 0.335 517 Y C -0.787 175.173 175.900 0.099 0.000 1.093 517 Y CA -1.712 56.383 58.100 -0.009 0.000 1.134 517 Y CB 1.259 39.646 38.460 -0.122 0.000 1.253 517 Y HN 0.444 nan 8.280 nan 0.000 0.478 518 W N 1.665 123.081 121.300 0.193 0.000 2.883 518 W HA 0.705 5.365 4.660 -0.000 0.000 0.335 518 W C -1.825 174.837 176.519 0.237 0.000 1.083 518 W CA -1.015 56.408 57.345 0.129 0.000 1.233 518 W CB 1.549 31.003 29.460 -0.010 0.000 1.412 518 W HN 0.916 nan 8.180 nan 0.000 0.490 519 T N 0.914 115.752 114.554 0.474 0.000 2.739 519 T HA 0.514 4.864 4.350 -0.000 0.000 0.303 519 T C -1.111 173.814 174.700 0.375 0.000 1.389 519 T CA -0.249 62.052 62.100 0.336 0.000 1.001 519 T CB 1.463 70.422 68.868 0.152 0.000 1.436 519 T HN 0.597 nan 8.240 nan 0.000 0.500 520 T N 0.073 114.779 114.554 0.253 0.000 2.779 520 T HA 0.837 5.187 4.350 -0.000 0.000 0.280 520 T C -0.042 174.715 174.700 0.096 0.000 0.987 520 T CA -0.268 61.925 62.100 0.154 0.000 0.966 520 T CB 1.087 70.017 68.868 0.103 0.000 0.933 520 T HN 1.011 nan 8.240 nan 0.000 0.442 526 A N 1.121 124.002 122.820 0.102 0.000 2.929 526 A HA 0.635 4.955 4.320 -0.000 0.000 0.279 526 A C 0.468 178.124 177.584 0.121 0.000 1.418 526 A CA 0.519 52.618 52.037 0.105 0.000 1.035 526 A CB -1.261 17.766 19.000 0.044 0.000 1.047 526 A HN 1.352 nan 8.150 nan 0.000 0.609 527 I N -7.065 113.604 120.570 0.165 0.000 3.149 527 I HA 0.798 4.968 4.170 -0.000 0.000 0.310 527 I C 0.789 176.992 176.117 0.143 0.000 1.343 527 I CA -0.630 60.755 61.300 0.143 0.000 0.955 527 I CB 1.111 39.157 38.000 0.076 0.000 1.309 527 I HN 0.577 nan 8.210 nan 0.000 0.478 528 G N 2.116 110.973 108.800 0.095 0.000 2.574 528 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.301 528 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.301 528 G C 0.180 175.068 174.900 -0.020 0.000 1.166 528 G CA 0.687 45.797 45.100 0.016 0.000 0.971 528 G HN 0.843 nan 8.290 nan 0.000 0.542 529 L N 1.015 122.136 121.223 -0.168 0.000 3.333 529 L HA 0.550 4.890 4.340 -0.000 0.000 0.299 529 L C 2.519 179.167 176.870 -0.370 0.000 1.256 529 L CA 0.671 55.257 54.840 -0.423 0.000 1.037 529 L CB 0.445 42.122 42.059 -0.637 0.000 1.423 529 L HN 0.719 nan 8.230 nan 0.000 0.605 530 A N 1.524 124.278 122.820 -0.110 0.000 1.986 530 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 530 A C 1.985 179.593 177.584 0.039 0.000 1.171 530 A CA 1.944 53.986 52.037 0.009 0.000 0.640 530 A CB -0.600 18.452 19.000 0.088 0.000 0.811 530 A HN 0.777 nan 8.150 nan 0.000 0.451 531 W N -0.570 120.771 121.300 0.068 0.000 2.576 531 W HA 0.250 4.910 4.660 -0.000 0.000 0.270 531 W C 0.172 176.745 176.519 0.090 0.000 1.255 531 W CA -0.280 57.102 57.345 0.062 0.000 1.314 531 W CB -0.898 28.588 29.460 0.043 0.000 1.101 531 W HN 0.111 nan 8.180 nan 0.000 0.595 532 I N 4.488 124.666 120.570 -0.652 0.000 2.574 532 I HA -0.018 4.152 4.170 -0.000 0.000 0.291 532 I C -1.180 174.900 176.117 -0.060 0.000 1.131 532 I CA -1.302 59.743 61.300 -0.424 0.000 1.352 532 I CB -0.049 37.634 38.000 -0.529 0.000 1.431 532 I HN -0.370 nan 8.210 nan 0.000 0.543 533 P HA -0.291 nan 4.420 nan 0.000 0.220 533 P C 1.498 178.784 177.300 -0.023 0.000 1.155 533 P CA 1.657 64.770 63.100 0.021 0.000 0.880 533 P CB 0.000 31.723 31.700 0.039 0.000 0.790 534 Y N -0.309 119.873 120.300 -0.196 0.000 2.014 534 Y HA -0.184 4.366 4.550 -0.000 0.000 0.272 534 Y C 0.871 176.512 175.900 -0.430 0.000 1.164 534 Y CA 1.386 59.260 58.100 -0.377 0.000 1.114 534 Y CB -1.043 37.061 38.460 -0.593 0.000 0.961 534 Y HN -0.225 nan 8.280 nan 0.000 0.489 535 F N 0.534 120.491 119.950 0.011 0.000 2.427 535 F HA 0.467 4.994 4.527 -0.000 0.000 0.352 535 F C 0.876 176.610 175.800 -0.109 0.000 1.100 535 F CA 0.624 58.573 58.000 -0.086 0.000 1.191 535 F CB 0.799 39.754 39.000 -0.075 0.000 1.128 535 F HN 0.226 nan 8.300 nan 0.000 0.533 536 G N 2.426 111.257 108.800 0.052 0.000 2.321 536 G HA2 0.478 4.438 3.960 -0.000 0.000 0.296 536 G HA3 0.478 4.438 3.960 -0.000 0.000 0.296 536 G C -3.118 171.779 174.900 -0.005 0.000 1.287 536 G CA -1.024 44.086 45.100 0.016 0.000 0.846 536 G HN 0.418 nan 8.290 nan 0.000 0.508 537 P HA 0.700 nan 4.420 nan 0.000 0.276 537 P C 0.116 177.393 177.300 -0.039 0.000 1.261 537 P CA 0.138 63.224 63.100 -0.023 0.000 0.800 537 P CB 1.211 32.892 31.700 -0.032 0.000 1.066 538 A N 0.083 122.879 122.820 -0.039 0.000 2.624 538 A HA 0.627 4.947 4.320 -0.000 0.000 0.267 538 A C 1.583 179.142 177.584 -0.042 0.000 1.282 538 A CA 0.020 52.032 52.037 -0.041 0.000 0.934 538 A CB -0.338 18.640 19.000 -0.036 0.000 1.510 538 A HN 0.486 nan 8.150 nan 0.000 0.477 539 A N -0.375 122.431 122.820 -0.023 0.000 1.971 539 A HA -0.170 4.150 4.320 -0.000 0.000 0.222 539 A C 1.367 178.962 177.584 0.020 0.000 1.182 539 A CA 2.243 54.277 52.037 -0.005 0.000 0.649 539 A CB -0.555 18.464 19.000 0.031 0.000 0.818 539 A HN 0.805 nan 8.150 nan 0.000 0.458 540 E N -0.684 119.551 120.200 0.058 0.000 2.585 540 E HA 0.299 4.649 4.350 -0.000 0.000 0.206 540 E C 0.780 177.454 176.600 0.123 0.000 1.007 540 E CA 0.602 57.105 56.400 0.172 0.000 1.028 540 E CB -0.251 29.506 29.700 0.096 0.000 1.087 540 E HN 0.401 nan 8.360 nan 0.000 0.455 541 G N 1.398 110.207 108.800 0.015 0.000 3.146 541 G HA2 0.098 4.058 3.960 -0.000 0.000 0.238 541 G HA3 0.098 4.058 3.960 -0.000 0.000 0.238 541 G C 1.297 176.166 174.900 -0.052 0.000 1.022 541 G CA -0.035 45.073 45.100 0.013 0.000 0.880 541 G HN 0.316 nan 8.290 nan 0.000 0.533 542 I N -2.196 118.232 120.570 -0.237 0.000 3.291 542 I HA 0.320 4.490 4.170 -0.000 0.000 0.279 542 I C 0.165 176.119 176.117 -0.271 0.000 1.294 542 I CA -0.255 60.873 61.300 -0.288 0.000 1.428 542 I CB -0.348 37.410 38.000 -0.403 0.000 1.070 542 I HN -0.056 nan 8.210 nan 0.000 0.478 543 Y N 1.142 121.500 120.300 0.097 0.000 2.354 543 Y HA 0.547 5.097 4.550 -0.000 0.000 0.322 543 Y C 0.666 176.642 175.900 0.128 0.000 1.253 543 Y CA -0.637 57.558 58.100 0.158 0.000 1.272 543 Y CB 1.124 39.692 38.460 0.181 0.000 1.255 543 Y HN -0.130 nan 8.280 nan 0.000 0.500 544 T N 1.186 115.934 114.554 0.324 0.000 2.886 544 T HA 0.420 4.770 4.350 -0.000 0.000 0.292 544 T C -0.602 174.188 174.700 0.150 0.000 1.012 544 T CA -0.768 61.447 62.100 0.191 0.000 0.982 544 T CB 0.781 69.737 68.868 0.148 0.000 1.018 544 T HN 0.621 nan 8.240 nan 0.000 0.451 545 E N 1.329 121.556 120.200 0.045 0.000 2.855 545 E HA 0.774 5.124 4.350 -0.000 0.000 0.259 545 E C 0.527 176.921 176.600 -0.343 0.000 1.390 545 E CA 0.252 56.593 56.400 -0.097 0.000 1.069 545 E CB 0.493 30.163 29.700 -0.051 0.000 1.172 545 E HN 1.043 nan 8.360 nan 0.000 0.668 546 G N -0.986 107.463 108.800 -0.585 0.000 2.368 546 G HA2 0.361 4.321 3.960 -0.000 0.000 0.303 546 G HA3 0.361 4.321 3.960 -0.000 0.000 0.303 546 G C -2.273 172.157 174.900 -0.783 0.000 1.590 546 G CA -0.952 43.693 45.100 -0.759 0.000 0.938 546 G HN 0.319 nan 8.290 nan 0.000 0.675 547 L N 1.587 122.631 121.223 -0.298 0.000 2.404 547 L HA 0.825 5.165 4.340 -0.000 0.000 0.272 547 L C -0.175 176.605 176.870 -0.150 0.000 0.980 547 L CA -0.752 53.921 54.840 -0.278 0.000 0.836 547 L CB 1.569 43.395 42.059 -0.388 0.000 1.238 547 L HN 0.634 nan 8.230 nan 0.000 0.408 548 M N 4.723 124.281 119.600 -0.069 0.000 2.180 548 M HA 0.405 4.885 4.480 -0.000 0.000 0.350 548 M C -0.635 175.527 176.300 -0.229 0.000 1.125 548 M CA -0.583 54.667 55.300 -0.083 0.000 1.031 548 M CB 1.249 33.846 32.600 -0.006 0.000 1.623 548 M HN 0.526 nan 8.290 nan 0.000 0.451 549 H N 1.408 120.470 119.070 -0.013 0.000 2.488 549 H HA 0.128 4.684 4.556 -0.000 0.000 0.347 549 H C -0.200 175.118 175.328 -0.016 0.000 1.174 549 H CA -0.320 55.714 56.048 -0.023 0.000 1.307 549 H CB 0.842 30.593 29.762 -0.019 0.000 1.517 549 H HN 0.497 nan 8.280 nan 0.000 0.554 550 N N 1.841 120.616 118.700 0.125 0.000 2.971 550 N HA -0.087 4.653 4.740 -0.000 0.000 0.294 550 N C -0.331 175.208 175.510 0.049 0.000 1.210 550 N CA 0.064 53.150 53.050 0.060 0.000 1.157 550 N CB -0.187 38.327 38.487 0.044 0.000 1.450 550 N HN 0.422 nan 8.380 nan 0.000 0.527 551 Q N 2.259 122.088 119.800 0.048 0.000 2.307 551 Q HA 0.082 4.422 4.340 -0.000 0.000 0.261 551 Q C -0.479 175.528 176.000 0.012 0.000 1.051 551 Q CA -0.081 55.739 55.803 0.028 0.000 0.911 551 Q CB 0.275 29.031 28.738 0.030 0.000 1.227 551 Q HN 0.544 nan 8.270 nan 0.000 0.418 552 D N 2.101 122.505 120.400 0.007 0.000 3.507 552 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 552 D C 0.600 176.901 176.300 0.002 0.000 1.323 552 D CA 1.484 55.485 54.000 0.002 0.000 1.106 552 D CB -1.049 39.750 40.800 -0.002 0.000 0.619 552 D HN 0.694 nan 8.370 nan 0.000 0.732 553 G N -0.689 108.110 108.800 -0.002 0.000 3.124 553 G HA2 0.158 4.118 3.960 -0.000 0.000 0.212 553 G HA3 0.158 4.118 3.960 -0.000 0.000 0.212 553 G C 1.254 176.150 174.900 -0.006 0.000 1.181 553 G CA 0.514 45.612 45.100 -0.003 0.000 0.803 553 G HN 0.314 nan 8.290 nan 0.000 0.529 554 L N 0.523 121.743 121.223 -0.006 0.000 2.012 554 L HA 0.023 4.363 4.340 -0.000 0.000 0.210 554 L C 2.475 179.334 176.870 -0.017 0.000 1.073 554 L CA 1.721 56.553 54.840 -0.014 0.000 0.748 554 L CB -0.286 41.764 42.059 -0.015 0.000 0.891 554 L HN 0.272 nan 8.230 nan 0.000 0.431 555 I N -2.155 118.411 120.570 -0.008 0.000 2.703 555 I HA -0.196 3.974 4.170 -0.000 0.000 0.259 555 I C 2.002 178.117 176.117 -0.004 0.000 1.151 555 I CA 0.390 61.685 61.300 -0.009 0.000 1.470 555 I CB -0.132 37.867 38.000 -0.000 0.000 1.112 555 I HN 0.248 nan 8.210 nan 0.000 0.437 556 c N 1.112 119.713 118.600 0.001 0.000 2.539 556 c HA 0.094 4.664 4.570 -0.000 0.000 0.271 556 c C 2.579 176.667 174.090 -0.004 0.000 1.412 556 c CA 0.615 56.945 56.329 0.002 0.000 1.729 556 c CB -1.622 40.891 42.510 0.006 0.000 1.739 556 c HN 0.633 nan 8.230 nan 0.000 0.570 557 G N 0.277 109.072 108.800 -0.009 0.000 2.447 557 G HA2 0.020 3.980 3.960 -0.000 0.000 0.211 557 G HA3 0.020 3.980 3.960 -0.000 0.000 0.211 557 G C 1.504 176.392 174.900 -0.020 0.000 1.184 557 G CA 0.149 45.240 45.100 -0.014 0.000 0.813 557 G HN 0.421 nan 8.290 nan 0.000 0.540 558 L N -0.002 121.205 121.223 -0.026 0.000 1.971 558 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 558 L C 2.976 179.831 176.870 -0.025 0.000 1.072 558 L CA 1.733 56.553 54.840 -0.033 0.000 0.758 558 L CB -0.473 41.561 42.059 -0.043 0.000 0.889 558 L HN 0.155 nan 8.230 nan 0.000 0.433 559 R N 0.080 120.570 120.500 -0.016 0.000 2.112 559 R HA -0.272 4.068 4.340 -0.000 0.000 0.242 559 R C 2.345 178.640 176.300 -0.008 0.000 1.137 559 R CA 2.127 58.222 56.100 -0.008 0.000 0.944 559 R CB -0.498 29.802 30.300 0.000 0.000 0.857 559 R HN 0.278 nan 8.270 nan 0.000 0.435 560 Q N 0.048 119.843 119.800 -0.008 0.000 2.050 560 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 560 Q C 1.926 177.920 176.000 -0.011 0.000 0.980 560 Q CA 1.952 57.750 55.803 -0.007 0.000 0.840 560 Q CB -0.599 28.135 28.738 -0.007 0.000 0.898 560 Q HN 0.379 nan 8.270 nan 0.000 0.424 561 L N 0.399 121.612 121.223 -0.017 0.000 1.990 561 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 561 L C 2.169 179.026 176.870 -0.022 0.000 1.072 561 L CA 2.657 57.484 54.840 -0.022 0.000 0.755 561 L CB -1.283 40.759 42.059 -0.029 0.000 0.889 561 L HN 0.261 nan 8.230 nan 0.000 0.432 562 A N -0.526 122.280 122.820 -0.023 0.000 1.978 562 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 562 A C 2.286 179.862 177.584 -0.013 0.000 1.170 562 A CA 1.970 53.994 52.037 -0.022 0.000 0.636 562 A CB -1.059 17.928 19.000 -0.022 0.000 0.810 562 A HN 0.743 nan 8.150 nan 0.000 0.448 563 N N -0.417 118.277 118.700 -0.009 0.000 2.300 563 N HA -0.108 4.632 4.740 -0.000 0.000 0.179 563 N C 1.536 177.043 175.510 -0.004 0.000 1.016 563 N CA 1.233 54.281 53.050 -0.004 0.000 0.876 563 N CB -0.120 38.366 38.487 -0.002 0.000 0.979 563 N HN 0.640 nan 8.380 nan 0.000 0.432 564 E N -0.419 119.776 120.200 -0.007 0.000 2.299 564 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 564 E C 1.766 178.361 176.600 -0.008 0.000 0.998 564 E CA 1.133 57.529 56.400 -0.007 0.000 0.851 564 E CB 0.163 29.858 29.700 -0.009 0.000 0.795 564 E HN 0.548 nan 8.360 nan 0.000 0.492 565 T N -1.486 113.060 114.554 -0.013 0.000 2.851 565 T HA -0.100 4.250 4.350 -0.000 0.000 0.262 565 T C 2.074 176.770 174.700 -0.007 0.000 1.043 565 T CA 1.396 63.487 62.100 -0.016 0.000 1.140 565 T CB -0.588 68.264 68.868 -0.027 0.000 0.872 565 T HN -0.101 nan 8.240 nan 0.000 0.446 566 T N 2.139 116.692 114.554 -0.003 0.000 2.527 566 T HA -0.355 3.995 4.350 -0.000 0.000 0.258 566 T C 1.861 176.570 174.700 0.015 0.000 1.175 566 T CA 2.347 64.451 62.100 0.006 0.000 1.168 566 T CB -0.870 68.002 68.868 0.007 0.000 0.860 566 T HN 0.609 nan 8.240 nan 0.000 0.429 567 Q N 0.560 120.368 119.800 0.013 0.000 2.082 567 Q HA -0.284 4.056 4.340 -0.000 0.000 0.211 567 Q C 2.477 178.495 176.000 0.029 0.000 1.002 567 Q CA 2.196 58.010 55.803 0.018 0.000 0.868 567 Q CB -0.414 28.332 28.738 0.013 0.000 0.931 567 Q HN 0.608 nan 8.270 nan 0.000 0.414 568 A N 0.624 123.460 122.820 0.025 0.000 1.858 568 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 568 A C 2.031 179.658 177.584 0.072 0.000 1.190 568 A CA 1.482 53.542 52.037 0.038 0.000 0.617 568 A CB -0.933 18.076 19.000 0.015 0.000 0.827 568 A HN 0.521 nan 8.150 nan 0.000 0.443 569 L N -0.450 120.802 121.223 0.049 0.000 2.081 569 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 569 L C 2.442 179.400 176.870 0.146 0.000 1.080 569 L CA 2.788 57.678 54.840 0.083 0.000 0.754 569 L CB -0.641 41.437 42.059 0.032 0.000 0.893 569 L HN 0.507 nan 8.230 nan 0.000 0.433 570 Q N -0.587 119.264 119.800 0.085 0.000 2.046 570 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 570 Q C 2.156 178.196 176.000 0.066 0.000 0.975 570 Q CA 2.126 57.968 55.803 0.064 0.000 0.836 570 Q CB -0.355 28.405 28.738 0.036 0.000 0.896 570 Q HN 0.629 nan 8.270 nan 0.000 0.428 571 L N -0.488 120.779 121.223 0.074 0.000 2.093 571 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 571 L C 2.149 179.068 176.870 0.082 0.000 1.085 571 L CA 0.990 55.867 54.840 0.061 0.000 0.755 571 L CB -0.558 41.537 42.059 0.060 0.000 0.904 571 L HN 0.294 nan 8.230 nan 0.000 0.435 572 F N 1.049 120.994 119.950 -0.007 0.000 2.025 572 F HA -0.282 4.245 4.527 -0.000 0.000 0.297 572 F C 2.239 178.033 175.800 -0.010 0.000 1.132 572 F CA 1.722 59.718 58.000 -0.007 0.000 1.191 572 F CB -0.505 38.490 39.000 -0.008 0.000 0.963 572 F HN -0.153 nan 8.300 nan 0.000 0.481 573 L N 0.518 121.682 121.223 -0.098 0.000 2.021 573 L HA -0.334 4.006 4.340 -0.000 0.000 0.215 573 L C 2.788 179.518 176.870 -0.234 0.000 1.074 573 L CA 2.118 56.823 54.840 -0.225 0.000 0.760 573 L CB -0.990 41.060 42.059 -0.016 0.000 0.889 573 L HN 0.268 nan 8.230 nan 0.000 0.433 574 R N 0.504 120.927 120.500 -0.128 0.000 2.113 574 R HA -0.263 4.077 4.340 -0.000 0.000 0.244 574 R C 2.234 178.451 176.300 -0.137 0.000 1.142 574 R CA 1.955 57.995 56.100 -0.100 0.000 0.953 574 R CB -0.380 29.889 30.300 -0.052 0.000 0.860 574 R HN 0.358 nan 8.270 nan 0.000 0.438 575 A N 0.806 123.514 122.820 -0.187 0.000 1.855 575 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 575 A C 1.220 178.661 177.584 -0.237 0.000 1.191 575 A CA 1.480 53.407 52.037 -0.185 0.000 0.613 575 A CB -0.885 18.014 19.000 -0.169 0.000 0.829 575 A HN 0.487 nan 8.150 nan 0.000 0.442 576 T N -0.275 114.028 114.554 -0.418 0.000 2.923 576 T HA 0.147 4.497 4.350 -0.000 0.000 0.320 576 T C 1.223 175.809 174.700 -0.190 0.000 1.074 576 T CA 1.271 63.157 62.100 -0.357 0.000 1.131 576 T CB 0.741 69.317 68.868 -0.486 0.000 1.058 576 T HN 0.449 nan 8.240 nan 0.000 0.535 577 T N 1.074 115.557 114.554 -0.120 0.000 2.990 577 T HA 0.085 4.435 4.350 -0.000 0.000 0.249 577 T C 0.553 175.223 174.700 -0.050 0.000 1.039 577 T CA -0.159 61.898 62.100 -0.072 0.000 1.036 577 T CB 0.064 68.904 68.868 -0.047 0.000 0.994 577 T HN 0.773 nan 8.240 nan 0.000 0.489 578 E N 3.031 123.205 120.200 -0.043 0.000 2.220 578 E HA 0.201 4.551 4.350 -0.000 0.000 0.272 578 E C 0.950 177.534 176.600 -0.027 0.000 1.099 578 E CA -0.347 56.046 56.400 -0.011 0.000 0.907 578 E CB 0.622 30.336 29.700 0.024 0.000 1.022 578 E HN 0.227 nan 8.360 nan 0.000 0.428 579 L N 3.025 124.239 121.223 -0.016 0.000 2.013 579 L HA -0.295 4.045 4.340 -0.000 0.000 0.239 579 L C 1.328 178.168 176.870 -0.051 0.000 1.100 579 L CA 1.786 56.611 54.840 -0.024 0.000 0.826 579 L CB -1.007 41.052 42.059 0.000 0.000 0.921 579 L HN 0.530 nan 8.230 nan 0.000 0.445 580 R N 0.473 120.946 120.500 -0.043 0.000 2.196 580 R HA 0.310 4.650 4.340 -0.000 0.000 0.340 580 R C -0.673 175.454 176.300 -0.289 0.000 1.043 580 R CA -0.143 55.847 56.100 -0.183 0.000 0.883 580 R CB 0.393 30.623 30.300 -0.118 0.000 1.078 580 R HN 0.214 nan 8.270 nan 0.000 0.462 581 T N 4.104 118.455 114.554 -0.339 0.000 2.728 581 T HA 0.228 4.578 4.350 -0.000 0.000 0.296 581 T C 0.399 174.872 174.700 -0.377 0.000 0.940 581 T CA -0.144 61.844 62.100 -0.186 0.000 1.013 581 T CB 0.393 69.276 68.868 0.025 0.000 0.912 581 T HN 0.414 nan 8.240 nan 0.000 0.484 582 F N 0.720 120.719 119.950 0.081 0.000 2.592 582 F HA 0.077 4.604 4.527 -0.000 0.000 0.280 582 F C 2.700 178.533 175.800 0.054 0.000 1.083 582 F CA -0.144 57.892 58.000 0.060 0.000 1.365 582 F CB -0.369 38.660 39.000 0.048 0.000 1.100 582 F HN 0.565 nan 8.300 nan 0.000 0.633 583 S N 1.461 117.317 115.700 0.260 0.000 2.420 583 S HA -0.248 4.222 4.470 -0.000 0.000 0.237 583 S C 1.946 176.604 174.600 0.096 0.000 1.023 583 S CA 1.353 59.653 58.200 0.167 0.000 0.991 583 S CB -1.250 62.044 63.200 0.157 0.000 0.792 583 S HN 0.423 nan 8.310 nan 0.000 0.488 584 I N 1.611 122.219 120.570 0.063 0.000 2.130 584 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 584 I C 2.578 178.669 176.117 -0.044 0.000 1.023 584 I CA 2.125 63.395 61.300 -0.050 0.000 1.293 584 I CB -0.749 37.181 38.000 -0.117 0.000 1.001 584 I HN 0.338 nan 8.210 nan 0.000 0.407 585 L N 0.110 121.324 121.223 -0.015 0.000 2.093 585 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 585 L C 2.118 178.986 176.870 -0.003 0.000 1.085 585 L CA 1.506 56.334 54.840 -0.021 0.000 0.755 585 L CB -0.694 41.356 42.059 -0.014 0.000 0.904 585 L HN 0.348 nan 8.230 nan 0.000 0.435 586 N N -0.646 118.066 118.700 0.021 0.000 2.396 586 N HA -0.110 4.630 4.740 -0.000 0.000 0.180 586 N C 1.842 177.371 175.510 0.032 0.000 1.028 586 N CA 0.425 53.492 53.050 0.030 0.000 0.893 586 N CB -0.137 38.374 38.487 0.040 0.000 0.967 586 N HN 0.108 nan 8.380 nan 0.000 0.440 587 R N 1.459 121.974 120.500 0.025 0.000 2.075 587 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 587 R C 1.570 177.880 176.300 0.016 0.000 1.140 587 R CA 1.186 57.300 56.100 0.023 0.000 0.928 587 R CB -0.269 30.034 30.300 0.004 0.000 0.834 587 R HN 0.136 nan 8.270 nan 0.000 0.429 588 K N 0.307 120.702 120.400 -0.008 0.000 2.113 588 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 588 K C 1.967 178.599 176.600 0.054 0.000 1.047 588 K CA 1.394 57.683 56.287 0.003 0.000 0.928 588 K CB -0.319 32.160 32.500 -0.034 0.000 0.716 588 K HN 0.225 nan 8.250 nan 0.000 0.446 589 A N 1.365 124.213 122.820 0.047 0.000 1.933 589 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 589 A C 2.214 179.874 177.584 0.126 0.000 1.175 589 A CA 1.196 53.285 52.037 0.086 0.000 0.628 589 A CB -0.445 18.585 19.000 0.051 0.000 0.814 589 A HN 0.188 nan 8.150 nan 0.000 0.444 590 I N -0.600 120.018 120.570 0.079 0.000 2.233 590 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 590 I C 2.020 178.173 176.117 0.061 0.000 1.093 590 I CA 1.322 62.659 61.300 0.062 0.000 1.380 590 I CB -0.557 37.468 38.000 0.043 0.000 1.067 590 I HN 0.318 nan 8.210 nan 0.000 0.413 591 D N 0.920 121.360 120.400 0.068 0.000 2.126 591 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 591 D C 1.979 178.330 176.300 0.084 0.000 1.001 591 D CA 1.726 55.763 54.000 0.063 0.000 0.841 591 D CB -0.314 40.524 40.800 0.062 0.000 0.949 591 D HN 0.261 nan 8.370 nan 0.000 0.446 592 F N 1.413 121.356 119.950 -0.012 0.000 2.171 592 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 592 F C 2.212 178.007 175.800 -0.009 0.000 1.090 592 F CA 0.974 58.967 58.000 -0.012 0.000 1.293 592 F CB -0.329 38.662 39.000 -0.015 0.000 1.013 592 F HN -0.099 nan 8.300 nan 0.000 0.486 593 L N -0.437 120.715 121.223 -0.119 0.000 2.072 593 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 593 L C 2.465 179.222 176.870 -0.188 0.000 1.079 593 L CA 0.915 55.624 54.840 -0.219 0.000 0.752 593 L CB -0.639 41.394 42.059 -0.043 0.000 0.906 593 L HN 0.209 nan 8.230 nan 0.000 0.436 594 L N -1.011 120.151 121.223 -0.101 0.000 2.017 594 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 594 L C 2.814 179.623 176.870 -0.102 0.000 1.073 594 L CA 1.122 55.917 54.840 -0.076 0.000 0.745 594 L CB -0.661 41.377 42.059 -0.034 0.000 0.894 594 L HN 0.347 nan 8.230 nan 0.000 0.432 595 Q N 0.578 120.307 119.800 -0.119 0.000 1.985 595 Q HA -0.229 4.111 4.340 -0.000 0.000 0.207 595 Q C 2.054 177.957 176.000 -0.162 0.000 0.996 595 Q CA 2.355 58.087 55.803 -0.118 0.000 0.851 595 Q CB -0.299 28.379 28.738 -0.099 0.000 0.921 595 Q HN 0.563 nan 8.270 nan 0.000 0.418 596 R N -1.040 119.286 120.500 -0.291 0.000 4.031 596 R HA 0.259 4.599 4.340 -0.000 0.000 0.269 596 R C 0.602 176.776 176.300 -0.210 0.000 1.668 596 R CA 0.869 56.810 56.100 -0.265 0.000 1.432 596 R CB -1.834 28.236 30.300 -0.384 0.000 1.374 596 R HN 0.521 nan 8.270 nan 0.000 0.681 597 W N -1.691 119.521 121.300 -0.148 0.000 0.890 597 W HA 0.563 5.223 4.660 -0.000 0.000 0.201 597 W C 0.462 176.940 176.519 -0.069 0.000 0.741 597 W CA -0.001 57.284 57.345 -0.101 0.000 1.243 597 W CB -0.471 28.929 29.460 -0.101 0.000 0.808 597 W HN 1.256 nan 8.180 nan 0.000 0.383 598 G N 0.000 108.762 108.800 -0.064 0.000 5.446 598 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 598 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 598 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 598 G HN 0.000 nan 8.290 nan 0.000 0.925