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 2hdx_1_A DATA FIRST_RESID 520 DATA SEQUENCE QPLSGYPWFH GMLSRLKAAQ LVLEGGTGSH GVFLVRQSET RRGECVLTFN DATA SEQUENCE FQGKAKHLRL SLNAAGQCRV QHLHFQSIFD MLEHFRVHPI PLESGGSSDV DATA SEQUENCE VLVSYVPS 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 520 Q HA 0.000 nan 4.340 nan 0.000 0.214 520 Q C 0.000 176.065 176.000 0.108 0.000 1.003 520 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 520 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 521 P HA 0.402 nan 4.420 nan 0.000 0.288 521 P C 0.751 178.079 177.300 0.047 0.000 1.291 521 P CA -0.491 62.636 63.100 0.045 0.000 0.766 521 P CB 0.617 32.305 31.700 -0.020 0.000 1.242 522 L N -0.556 120.556 121.223 -0.185 0.000 2.261 522 L HA -0.172 4.168 4.340 0.000 0.000 0.216 522 L C 2.805 179.355 176.870 -0.532 0.000 1.114 522 L CA 1.654 56.192 54.840 -0.503 0.000 0.777 522 L CB -0.858 40.468 42.059 -1.222 0.000 0.910 522 L HN 0.540 nan 8.230 nan 0.000 0.440 523 S N 0.592 116.112 115.700 -0.300 0.000 2.407 523 S HA -0.195 4.275 4.470 0.000 0.000 0.235 523 S C 1.800 176.382 174.600 -0.030 0.000 1.036 523 S CA 1.676 59.846 58.200 -0.050 0.000 1.013 523 S CB -0.377 62.820 63.200 -0.004 0.000 0.820 523 S HN 0.531 nan 8.310 nan 0.000 0.476 524 G N -1.202 107.539 108.800 -0.099 0.000 3.042 524 G HA2 0.231 4.191 3.960 0.000 0.000 0.212 524 G HA3 0.231 4.191 3.960 0.000 0.000 0.212 524 G C -0.171 174.482 174.900 -0.412 0.000 1.166 524 G CA -0.365 44.600 45.100 -0.225 0.000 0.767 524 G HN 0.514 nan 8.290 nan 0.000 0.546 525 Y N 1.201 121.254 120.300 -0.411 0.000 2.335 525 Y HA 0.214 4.764 4.550 -0.000 0.000 0.331 525 Y C -0.689 174.747 175.900 -0.773 0.000 1.094 525 Y CA -2.205 55.465 58.100 -0.716 0.000 1.253 525 Y CB 1.549 39.242 38.460 -1.278 0.000 1.203 525 Y HN -0.023 nan 8.280 nan 0.000 0.508 526 P HA -0.202 nan 4.420 nan 0.000 0.219 526 P C 0.838 177.741 177.300 -0.661 0.000 1.146 526 P CA 1.856 64.640 63.100 -0.526 0.000 0.808 526 P CB 0.038 31.536 31.700 -0.337 0.000 0.779 527 W N -2.253 118.747 121.300 -0.499 0.000 3.290 527 W HA 0.308 4.968 4.660 -0.000 0.000 0.287 527 W C 0.001 176.623 176.519 0.172 0.000 1.288 527 W CA -0.747 56.398 57.345 -0.333 0.000 1.725 527 W CB -1.094 28.191 29.460 -0.291 0.000 1.103 527 W HN -0.198 nan 8.180 nan 0.000 0.670 528 F N 3.103 122.971 119.950 -0.137 0.000 2.411 528 F HA 0.304 4.831 4.527 -0.000 0.000 0.355 528 F C 1.058 176.854 175.800 -0.007 0.000 1.117 528 F CA -0.536 57.499 58.000 0.059 0.000 1.139 528 F CB 0.541 39.418 39.000 -0.204 0.000 1.120 528 F HN -0.060 nan 8.300 nan 0.000 0.493 529 H N 4.929 123.671 119.070 -0.545 0.000 2.505 529 H HA 0.258 4.814 4.556 -0.000 0.000 0.286 529 H C 1.308 176.320 175.328 -0.526 0.000 1.072 529 H CA 0.194 56.008 56.048 -0.390 0.000 1.141 529 H CB 0.154 29.810 29.762 -0.178 0.000 1.550 529 H HN 0.952 nan 8.280 nan 0.000 0.547 530 G N 1.825 109.997 108.800 -1.047 0.000 2.552 530 G HA2 -0.361 3.599 3.960 0.000 0.000 0.265 530 G HA3 -0.361 3.599 3.960 0.000 0.000 0.265 530 G C 0.356 175.099 174.900 -0.260 0.000 1.234 530 G CA 0.129 44.912 45.100 -0.527 0.000 0.944 530 G HN 0.393 nan 8.290 nan 0.000 0.568 531 M N 0.647 120.202 119.600 -0.075 0.000 3.709 531 M HA 0.487 4.967 4.480 0.000 0.000 0.202 531 M C 0.430 176.713 176.300 -0.028 0.000 1.360 531 M CA -0.510 54.773 55.300 -0.028 0.000 1.600 531 M CB -0.638 31.969 32.600 0.011 0.000 1.061 531 M HN 0.516 nan 8.290 nan 0.000 0.575 532 L N 1.514 122.710 121.223 -0.045 0.000 2.439 532 L HA 0.279 4.619 4.340 0.000 0.000 0.269 532 L C 0.444 177.302 176.870 -0.021 0.000 1.179 532 L CA 0.349 55.175 54.840 -0.022 0.000 0.828 532 L CB 1.167 43.214 42.059 -0.020 0.000 1.106 532 L HN 0.571 nan 8.230 nan 0.000 0.467 533 S N 4.434 120.124 115.700 -0.016 0.000 2.593 533 S HA 0.217 4.687 4.470 0.000 0.000 0.269 533 S C 1.225 175.809 174.600 -0.028 0.000 1.334 533 S CA 0.018 58.204 58.200 -0.022 0.000 1.015 533 S CB 0.753 63.941 63.200 -0.019 0.000 0.912 533 S HN 0.832 nan 8.310 nan 0.000 0.541 534 R N 0.866 121.332 120.500 -0.056 0.000 2.094 534 R HA -0.100 4.240 4.340 0.000 0.000 0.239 534 R C 1.981 178.265 176.300 -0.027 0.000 1.137 534 R CA 1.953 57.995 56.100 -0.096 0.000 0.943 534 R CB -0.732 29.433 30.300 -0.224 0.000 0.850 534 R HN 0.845 nan 8.270 nan 0.000 0.433 535 L N 0.566 121.771 121.223 -0.031 0.000 2.046 535 L HA -0.176 4.164 4.340 0.000 0.000 0.208 535 L C 2.668 179.542 176.870 0.008 0.000 1.077 535 L CA 1.503 56.340 54.840 -0.004 0.000 0.747 535 L CB -0.501 41.551 42.059 -0.012 0.000 0.896 535 L HN 0.186 nan 8.230 nan 0.000 0.432 536 K N 0.707 121.107 120.400 -0.001 0.000 2.097 536 K HA -0.084 4.236 4.320 0.000 0.000 0.205 536 K C 2.038 178.632 176.600 -0.009 0.000 1.050 536 K CA 1.435 57.721 56.287 -0.002 0.000 0.938 536 K CB -0.295 32.203 32.500 -0.002 0.000 0.718 536 K HN 0.205 nan 8.250 nan 0.000 0.442 537 A N 0.527 123.343 122.820 -0.007 0.000 1.933 537 A HA -0.052 4.268 4.320 0.000 0.000 0.218 537 A C 2.359 179.948 177.584 0.008 0.000 1.175 537 A CA 1.984 54.008 52.037 -0.022 0.000 0.628 537 A CB -1.018 17.994 19.000 0.020 0.000 0.814 537 A HN 0.419 nan 8.150 nan 0.000 0.444 538 A N -0.521 122.337 122.820 0.063 0.000 1.873 538 A HA -0.207 4.113 4.320 0.000 0.000 0.215 538 A C 2.115 179.704 177.584 0.008 0.000 1.186 538 A CA 1.617 53.684 52.037 0.049 0.000 0.616 538 A CB -0.676 18.386 19.000 0.103 0.000 0.823 538 A HN 0.640 nan 8.150 nan 0.000 0.442 539 Q N -0.310 119.496 119.800 0.010 0.000 2.096 539 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 539 Q C 2.102 178.101 176.000 -0.003 0.000 0.982 539 Q CA 1.572 57.377 55.803 0.004 0.000 0.850 539 Q CB -0.435 28.306 28.738 0.005 0.000 0.901 539 Q HN 0.678 nan 8.270 nan 0.000 0.422 540 L N 0.326 121.541 121.223 -0.013 0.000 2.017 540 L HA -0.161 4.179 4.340 0.000 0.000 0.208 540 L C 2.487 179.348 176.870 -0.016 0.000 1.073 540 L CA 1.113 55.942 54.840 -0.018 0.000 0.745 540 L CB -0.712 41.317 42.059 -0.050 0.000 0.894 540 L HN 0.228 nan 8.230 nan 0.000 0.432 541 V N -3.059 116.841 119.914 -0.022 0.000 2.970 541 V HA -0.134 3.986 4.120 0.000 0.000 0.260 541 V C 1.920 178.015 176.094 0.002 0.000 1.100 541 V CA 1.136 63.432 62.300 -0.006 0.000 1.122 541 V CB -0.565 31.256 31.823 -0.003 0.000 0.721 541 V HN 0.370 nan 8.190 nan 0.000 0.483 542 L N 0.594 121.815 121.223 -0.004 0.000 2.591 542 L HA 0.304 4.644 4.340 0.000 0.000 0.228 542 L C 1.561 178.435 176.870 0.007 0.000 1.133 542 L CA 0.511 55.353 54.840 0.003 0.000 0.880 542 L CB -0.787 41.272 42.059 0.000 0.000 1.033 542 L HN 0.574 nan 8.230 nan 0.000 0.450 543 E N 0.759 120.963 120.200 0.006 0.000 2.406 543 E HA 0.367 4.717 4.350 0.000 0.000 0.258 543 E C 1.166 177.771 176.600 0.008 0.000 1.043 543 E CA 0.433 56.837 56.400 0.007 0.000 0.929 543 E CB -0.001 29.704 29.700 0.007 0.000 0.969 543 E HN 0.457 nan 8.360 nan 0.000 0.462 544 G N 1.445 110.250 108.800 0.008 0.000 2.184 544 G HA2 0.186 4.146 3.960 0.000 0.000 0.206 544 G HA3 0.186 4.146 3.960 0.000 0.000 0.206 544 G C 1.468 176.373 174.900 0.010 0.000 0.995 544 G CA 0.754 45.859 45.100 0.008 0.000 0.651 544 G HN 2.311 nan 8.290 nan 0.000 0.511 545 G N -0.284 108.522 108.800 0.011 0.000 2.594 545 G HA2 -0.071 3.889 3.960 0.000 0.000 0.297 545 G HA3 -0.071 3.889 3.960 0.000 0.000 0.297 545 G C 1.655 176.565 174.900 0.017 0.000 1.273 545 G CA 2.760 47.867 45.100 0.011 0.000 0.974 545 G HN 2.016 nan 8.290 nan 0.000 0.552 546 T N -1.544 113.015 114.554 0.007 0.000 2.849 546 T HA 0.092 4.442 4.350 0.000 0.000 0.270 546 T C 2.474 177.182 174.700 0.013 0.000 1.066 546 T CA 1.985 64.085 62.100 -0.000 0.000 1.130 546 T CB -0.693 68.156 68.868 -0.032 0.000 0.864 546 T HN 1.859 nan 8.240 nan 0.000 0.481 547 G N 0.369 109.176 108.800 0.011 0.000 2.559 547 G HA2 -0.005 3.955 3.960 0.000 0.000 0.216 547 G HA3 -0.005 3.955 3.960 0.000 0.000 0.216 547 G C 1.454 176.377 174.900 0.038 0.000 1.126 547 G CA 0.477 45.587 45.100 0.016 0.000 0.778 547 G HN 0.566 nan 8.290 nan 0.000 0.543 548 S N -0.271 115.457 115.700 0.046 0.000 2.597 548 S HA 0.135 4.605 4.470 0.000 0.000 0.224 548 S C 0.481 175.127 174.600 0.076 0.000 0.955 548 S CA -0.681 57.548 58.200 0.048 0.000 0.933 548 S CB -0.145 63.074 63.200 0.031 0.000 0.788 548 S HN 0.631 nan 8.310 nan 0.000 0.488 549 H N 1.230 120.292 119.070 -0.013 0.000 3.167 549 H HA 0.303 4.859 4.556 0.000 0.000 0.306 549 H C 1.344 176.687 175.328 0.025 0.000 0.965 549 H CA 1.539 57.571 56.048 -0.027 0.000 1.408 549 H CB -0.175 29.523 29.762 -0.106 0.000 1.406 549 H HN 0.286 nan 8.280 nan 0.000 0.576 550 G N 2.973 111.603 108.800 -0.282 0.000 2.194 550 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 550 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 550 G C -0.005 174.966 174.900 0.119 0.000 0.987 550 G CA 0.031 45.061 45.100 -0.117 0.000 0.635 550 G HN 0.706 nan 8.290 nan 0.000 0.520 551 V N 2.074 122.058 119.914 0.118 0.000 2.555 551 V HA 0.624 4.744 4.120 0.000 0.000 0.286 551 V C 0.409 176.654 176.094 0.252 0.000 1.044 551 V CA 0.753 63.132 62.300 0.131 0.000 1.026 551 V CB 0.390 32.243 31.823 0.050 0.000 0.981 551 V HN 0.774 nan 8.190 nan 0.000 0.480 552 F N 5.305 125.336 119.950 0.136 0.000 2.692 552 F HA 0.963 5.490 4.527 -0.000 0.000 0.320 552 F C -1.109 174.816 175.800 0.208 0.000 1.123 552 F CA -1.496 56.605 58.000 0.168 0.000 0.961 552 F CB 1.746 40.823 39.000 0.129 0.000 1.383 552 F HN 0.405 nan 8.300 nan 0.000 0.483 553 L N -0.273 121.125 121.223 0.291 0.000 2.775 553 L HA 0.875 5.215 4.340 0.000 0.000 0.263 553 L C -2.087 175.003 176.870 0.367 0.000 1.017 553 L CA -1.075 53.899 54.840 0.224 0.000 0.891 553 L CB 1.531 43.506 42.059 -0.141 0.000 1.482 553 L HN 0.631 nan 8.230 nan 0.000 0.410 554 V N 1.303 121.480 119.914 0.438 0.000 2.604 554 V HA 0.868 4.988 4.120 0.000 0.000 0.305 554 V C -0.360 175.840 176.094 0.176 0.000 1.043 554 V CA -0.423 62.107 62.300 0.383 0.000 0.888 554 V CB 1.797 33.975 31.823 0.592 0.000 0.995 554 V HN 1.028 nan 8.190 nan 0.000 0.429 555 R N 2.961 123.518 120.500 0.095 0.000 2.808 555 R HA 0.700 5.040 4.340 0.000 0.000 0.272 555 R C -1.172 175.149 176.300 0.035 0.000 0.995 555 R CA -1.010 55.056 56.100 -0.057 0.000 0.917 555 R CB 2.039 32.322 30.300 -0.029 0.000 1.217 555 R HN 0.593 nan 8.270 nan 0.000 0.471 556 Q N 0.940 120.742 119.800 0.004 0.000 2.259 556 Q HA 0.209 4.549 4.340 0.000 0.000 0.246 556 Q C -0.271 175.764 176.000 0.059 0.000 0.920 556 Q CA -0.550 55.314 55.803 0.102 0.000 0.895 556 Q CB 1.721 30.545 28.738 0.143 0.000 1.220 556 Q HN 0.607 nan 8.270 nan 0.000 0.439 557 S N 0.856 116.595 115.700 0.066 0.000 2.572 557 S HA -0.015 4.455 4.470 0.000 0.000 0.279 557 S C 0.551 175.170 174.600 0.031 0.000 1.341 557 S CA -0.125 58.099 58.200 0.040 0.000 1.043 557 S CB 0.578 63.803 63.200 0.041 0.000 0.887 557 S HN 0.631 nan 8.310 nan 0.000 0.516 558 E N 1.401 121.610 120.200 0.015 0.000 2.318 558 E HA -0.002 4.348 4.350 0.000 0.000 0.193 558 E C 1.522 178.129 176.600 0.013 0.000 0.998 558 E CA 1.097 57.505 56.400 0.012 0.000 0.859 558 E CB 0.212 29.912 29.700 -0.000 0.000 0.812 558 E HN 0.903 nan 8.360 nan 0.000 0.492 559 T N -2.405 112.155 114.554 0.011 0.000 2.966 559 T HA 0.205 4.555 4.350 0.000 0.000 0.254 559 T C 0.814 175.523 174.700 0.015 0.000 0.961 559 T CA -0.462 61.644 62.100 0.010 0.000 0.915 559 T CB 0.232 69.102 68.868 0.003 0.000 1.186 559 T HN -0.172 nan 8.240 nan 0.000 0.505 560 R N 2.148 122.659 120.500 0.019 0.000 2.202 560 R HA 0.485 4.825 4.340 0.000 0.000 0.334 560 R C -0.062 176.256 176.300 0.029 0.000 1.036 560 R CA -0.641 55.472 56.100 0.022 0.000 0.878 560 R CB 1.181 31.495 30.300 0.023 0.000 1.067 560 R HN 0.267 nan 8.270 nan 0.000 0.457 561 R N 1.448 121.963 120.500 0.026 0.000 2.522 561 R HA 0.024 4.364 4.340 0.000 0.000 0.284 561 R C 0.697 177.016 176.300 0.032 0.000 1.032 561 R CA 1.456 57.574 56.100 0.029 0.000 1.049 561 R CB 0.285 30.599 30.300 0.024 0.000 0.956 561 R HN 0.891 nan 8.270 nan 0.000 0.422 562 G N 2.445 111.268 108.800 0.037 0.000 2.153 562 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 562 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 562 G C -0.279 174.648 174.900 0.044 0.000 0.994 562 G CA 0.519 45.642 45.100 0.038 0.000 0.698 562 G HN 0.641 nan 8.290 nan 0.000 0.521 563 E N -1.194 119.037 120.200 0.052 0.000 2.277 563 E HA 0.669 5.019 4.350 0.000 0.000 0.266 563 E C -0.377 176.272 176.600 0.083 0.000 0.901 563 E CA -0.655 55.781 56.400 0.060 0.000 0.782 563 E CB 2.117 31.847 29.700 0.050 0.000 1.228 563 E HN 0.210 nan 8.360 nan 0.000 0.424 564 C N 0.985 120.342 119.300 0.094 0.000 3.028 564 C HA 0.739 5.199 4.460 0.000 0.000 0.338 564 C C -0.760 174.297 174.990 0.113 0.000 1.366 564 C CA -0.474 58.620 59.018 0.128 0.000 1.610 564 C CB 1.704 29.552 27.740 0.180 0.000 2.063 564 C HN 0.465 nan 8.230 nan 0.000 0.463 565 V N 1.610 121.602 119.914 0.131 0.000 2.841 565 V HA 0.511 4.631 4.120 0.000 0.000 0.310 565 V C -1.066 175.133 176.094 0.174 0.000 1.090 565 V CA -0.450 61.934 62.300 0.140 0.000 0.930 565 V CB 1.786 33.689 31.823 0.133 0.000 1.014 565 V HN 0.628 nan 8.190 nan 0.000 0.425 566 L N 3.800 125.137 121.223 0.190 0.000 2.264 566 L HA 0.652 4.992 4.340 0.000 0.000 0.287 566 L C 0.085 177.139 176.870 0.307 0.000 1.039 566 L CA 0.667 55.647 54.840 0.234 0.000 0.829 566 L CB 1.163 43.318 42.059 0.160 0.000 1.211 566 L HN 0.746 nan 8.230 nan 0.000 0.427 567 T N 6.569 121.277 114.554 0.256 0.000 2.767 567 T HA 0.655 5.005 4.350 0.000 0.000 0.284 567 T C -0.622 174.190 174.700 0.186 0.000 0.973 567 T CA 0.035 62.184 62.100 0.081 0.000 0.996 567 T CB 0.298 69.205 68.868 0.065 0.000 0.927 567 T HN 0.451 nan 8.240 nan 0.000 0.456 568 F N 0.750 120.654 119.950 -0.077 0.000 2.685 568 F HA 0.641 5.168 4.527 -0.000 0.000 0.315 568 F C -0.691 175.089 175.800 -0.034 0.000 1.126 568 F CA -1.488 56.510 58.000 -0.003 0.000 0.950 568 F CB 1.269 40.286 39.000 0.029 0.000 1.360 568 F HN 0.260 nan 8.300 nan 0.000 0.469 569 N N 1.480 120.274 118.700 0.158 0.000 2.426 569 N HA 0.239 4.979 4.740 0.000 0.000 0.257 569 N C -2.042 173.569 175.510 0.169 0.000 1.002 569 N CA -0.249 52.845 53.050 0.073 0.000 0.942 569 N CB 0.863 39.388 38.487 0.065 0.000 1.112 569 N HN 0.705 nan 8.380 nan 0.000 0.499 570 F N 3.149 123.121 119.950 0.035 0.000 2.382 570 F HA 0.291 4.818 4.527 0.000 0.000 0.361 570 F C 0.828 176.771 175.800 0.239 0.000 1.109 570 F CA 0.123 58.235 58.000 0.187 0.000 1.031 570 F CB 0.632 39.708 39.000 0.126 0.000 1.234 570 F HN 0.652 nan 8.300 nan 0.000 0.445 571 Q N 3.204 123.061 119.800 0.095 0.000 2.411 571 Q HA -0.051 4.289 4.340 0.000 0.000 0.305 571 Q C 1.381 177.396 176.000 0.024 0.000 1.273 571 Q CA 1.602 57.356 55.803 -0.081 0.000 0.895 571 Q CB -2.631 25.954 28.738 -0.254 0.000 1.198 571 Q HN 2.495 nan 8.270 nan 0.000 0.470 572 G N -2.399 106.438 108.800 0.063 0.000 2.195 572 G HA2 -0.130 3.830 3.960 0.000 0.000 0.246 572 G HA3 -0.130 3.830 3.960 0.000 0.000 0.246 572 G C 0.237 175.164 174.900 0.044 0.000 0.984 572 G CA 0.563 45.688 45.100 0.042 0.000 0.633 572 G HN 1.261 nan 8.290 nan 0.000 0.525 573 K N 0.397 120.839 120.400 0.070 0.000 2.259 573 K HA 0.814 5.134 4.320 0.000 0.000 0.249 573 K C 0.231 176.807 176.600 -0.039 0.000 0.942 573 K CA 0.135 56.442 56.287 0.034 0.000 0.816 573 K CB 2.085 34.622 32.500 0.061 0.000 1.155 573 K HN 0.658 nan 8.250 nan 0.000 0.428 574 A N 2.610 125.366 122.820 -0.107 0.000 2.331 574 A HA 0.451 4.771 4.320 0.000 0.000 0.283 574 A C -0.589 176.703 177.584 -0.486 0.000 1.142 574 A CA -0.345 51.524 52.037 -0.280 0.000 0.812 574 A CB 0.256 19.139 19.000 -0.195 0.000 1.074 574 A HN 0.420 nan 8.150 nan 0.000 0.497 575 K N 1.774 121.650 120.400 -0.873 0.000 2.318 575 K HA 0.491 4.811 4.320 0.000 0.000 0.249 575 K C -1.186 174.733 176.600 -1.135 0.000 0.942 575 K CA -0.543 55.156 56.287 -0.980 0.000 0.808 575 K CB 1.622 33.298 32.500 -1.374 0.000 1.189 575 K HN 0.827 nan 8.250 nan 0.000 0.428 576 H N 1.835 120.731 119.070 -0.290 0.000 2.658 576 H HA 0.329 4.885 4.556 0.000 0.000 0.337 576 H C -0.803 174.531 175.328 0.009 0.000 1.009 576 H CA -0.610 55.377 56.048 -0.102 0.000 1.231 576 H CB 2.015 31.736 29.762 -0.068 0.000 1.508 576 H HN 0.232 nan 8.280 nan 0.000 0.517 577 L N 4.157 125.498 121.223 0.197 0.000 2.319 577 L HA 0.382 4.722 4.340 0.000 0.000 0.281 577 L C 0.083 177.037 176.870 0.139 0.000 1.005 577 L CA -0.681 54.265 54.840 0.176 0.000 0.828 577 L CB 0.883 43.070 42.059 0.212 0.000 1.227 577 L HN 0.481 nan 8.230 nan 0.000 0.415 578 R N 4.624 125.188 120.500 0.106 0.000 2.623 578 R HA 0.427 4.767 4.340 0.000 0.000 0.271 578 R C -1.055 175.294 176.300 0.081 0.000 1.043 578 R CA 0.083 56.234 56.100 0.086 0.000 1.083 578 R CB 0.481 30.819 30.300 0.063 0.000 0.974 578 R HN 0.495 nan 8.270 nan 0.000 0.436 579 L N 0.820 122.087 121.223 0.074 0.000 2.386 579 L HA 0.374 4.714 4.340 0.000 0.000 0.271 579 L C -0.255 176.644 176.870 0.049 0.000 0.993 579 L CA -0.678 54.198 54.840 0.060 0.000 0.819 579 L CB 2.161 44.254 42.059 0.055 0.000 1.294 579 L HN 0.495 nan 8.230 nan 0.000 0.414 580 S N 3.776 119.499 115.700 0.037 0.000 2.438 580 S HA 0.703 5.173 4.470 0.000 0.000 0.316 580 S C -0.744 173.872 174.600 0.026 0.000 1.084 580 S CA -0.509 57.711 58.200 0.033 0.000 1.107 580 S CB 0.365 63.582 63.200 0.028 0.000 0.981 580 S HN 0.461 nan 8.310 nan 0.000 0.466 581 L N 5.233 126.470 121.223 0.024 0.000 2.322 581 L HA 0.538 4.878 4.340 0.000 0.000 0.281 581 L C 0.068 176.947 176.870 0.015 0.000 1.014 581 L CA -1.038 53.807 54.840 0.009 0.000 0.815 581 L CB 1.614 43.670 42.059 -0.005 0.000 1.247 581 L HN 0.695 nan 8.230 nan 0.000 0.421 582 N N 2.059 120.766 118.700 0.013 0.000 2.491 582 N HA 0.358 5.098 4.740 0.000 0.000 0.279 582 N C 0.739 176.255 175.510 0.010 0.000 1.236 582 N CA -0.261 52.799 53.050 0.016 0.000 0.982 582 N CB 0.783 39.282 38.487 0.020 0.000 1.194 582 N HN 0.540 nan 8.380 nan 0.000 0.582 583 A N -0.501 122.326 122.820 0.012 0.000 1.978 583 A HA -0.032 4.288 4.320 0.000 0.000 0.220 583 A C 1.976 179.567 177.584 0.011 0.000 1.170 583 A CA 2.156 54.199 52.037 0.011 0.000 0.636 583 A CB -1.480 17.527 19.000 0.012 0.000 0.810 583 A HN 0.874 nan 8.150 nan 0.000 0.448 584 A N -2.174 120.652 122.820 0.011 0.000 2.206 584 A HA 0.392 4.712 4.320 0.000 0.000 0.211 584 A C 1.891 179.483 177.584 0.013 0.000 1.158 584 A CA 1.283 53.328 52.037 0.014 0.000 0.761 584 A CB -0.820 18.188 19.000 0.013 0.000 0.801 584 A HN 1.910 nan 8.150 nan 0.000 0.473 585 G N -1.443 107.357 108.800 -0.000 0.000 2.175 585 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 585 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 585 G C 0.121 175.001 174.900 -0.034 0.000 0.982 585 G CA 0.269 45.355 45.100 -0.025 0.000 0.641 585 G HN 0.616 nan 8.290 nan 0.000 0.527 586 Q N -0.575 119.223 119.800 -0.003 0.000 2.421 586 Q HA 0.473 4.813 4.340 0.000 0.000 0.255 586 Q C 0.260 176.268 176.000 0.013 0.000 1.013 586 Q CA 0.477 56.288 55.803 0.014 0.000 0.895 586 Q CB 1.526 30.282 28.738 0.031 0.000 1.271 586 Q HN 0.517 nan 8.270 nan 0.000 0.460 587 C N 2.940 122.266 119.300 0.043 0.000 2.340 587 C HA 0.554 5.014 4.460 0.000 0.000 0.323 587 C C -0.721 174.340 174.990 0.117 0.000 1.260 587 C CA -0.557 58.491 59.018 0.049 0.000 1.464 587 C CB 0.492 28.220 27.740 -0.019 0.000 2.156 587 C HN 0.888 nan 8.230 nan 0.000 0.476 588 R N 4.518 125.049 120.500 0.052 0.000 2.393 588 R HA 0.750 5.090 4.340 0.000 0.000 0.310 588 R C -1.556 174.736 176.300 -0.014 0.000 0.968 588 R CA -0.389 55.684 56.100 -0.045 0.000 0.867 588 R CB 1.422 31.666 30.300 -0.092 0.000 1.124 588 R HN 0.620 nan 8.270 nan 0.000 0.450 589 V N 6.182 126.076 119.914 -0.033 0.000 2.320 589 V HA 0.180 4.300 4.120 0.000 0.000 0.268 589 V C 0.286 176.357 176.094 -0.037 0.000 1.021 589 V CA -0.430 61.894 62.300 0.040 0.000 0.813 589 V CB 0.422 32.361 31.823 0.194 0.000 1.054 589 V HN 1.076 nan 8.190 nan 0.000 0.444 590 Q N 1.882 121.668 119.800 -0.023 0.000 1.885 590 Q HA -0.374 3.966 4.340 0.000 0.000 0.356 590 Q C 1.278 177.252 176.000 -0.042 0.000 0.719 590 Q CA 2.521 58.338 55.803 0.023 0.000 0.957 590 Q CB -0.770 28.055 28.738 0.145 0.000 2.506 590 Q HN 1.147 nan 8.270 nan 0.000 0.741 591 H N -0.056 118.946 119.070 -0.114 0.000 2.553 591 H HA 0.495 5.051 4.556 0.000 0.000 0.265 591 H C 0.351 175.525 175.328 -0.257 0.000 0.964 591 H CA -0.222 55.742 56.048 -0.141 0.000 1.156 591 H CB 0.069 29.800 29.762 -0.051 0.000 1.411 591 H HN 0.084 nan 8.280 nan 0.000 0.558 592 L N 2.675 123.463 121.223 -0.726 0.000 2.292 592 L HA 0.278 4.618 4.340 0.000 0.000 0.284 592 L C -0.203 176.189 176.870 -0.796 0.000 1.065 592 L CA -0.490 53.906 54.840 -0.740 0.000 0.806 592 L CB 0.899 42.604 42.059 -0.590 0.000 1.175 592 L HN 0.459 nan 8.230 nan 0.000 0.431 593 H N 3.989 122.664 119.070 -0.658 0.000 2.646 593 H HA 0.419 4.975 4.556 0.000 0.000 0.328 593 H C -1.008 173.902 175.328 -0.697 0.000 0.998 593 H CA -0.353 55.406 56.048 -0.481 0.000 1.225 593 H CB 1.482 31.073 29.762 -0.285 0.000 1.457 593 H HN 0.320 nan 8.280 nan 0.000 0.505 594 F N 0.859 120.750 119.950 -0.099 0.000 2.538 594 F HA 0.189 4.716 4.527 0.000 0.000 0.325 594 F C 1.596 177.348 175.800 -0.080 0.000 1.066 594 F CA -0.806 57.111 58.000 -0.138 0.000 0.946 594 F CB 1.500 40.375 39.000 -0.208 0.000 1.199 594 F HN 0.347 nan 8.300 nan 0.000 0.473 595 Q N 0.532 120.402 119.800 0.116 0.000 2.435 595 Q HA 0.057 4.397 4.340 0.000 0.000 0.207 595 Q C 0.037 176.069 176.000 0.053 0.000 0.956 595 Q CA 0.519 56.360 55.803 0.064 0.000 0.917 595 Q CB 0.158 28.927 28.738 0.052 0.000 0.997 595 Q HN 0.730 nan 8.270 nan 0.000 0.497 596 S N -2.197 113.525 115.700 0.037 0.000 2.615 596 S HA 0.307 4.777 4.470 0.000 0.000 0.268 596 S C 0.358 174.810 174.600 -0.246 0.000 1.146 596 S CA -0.810 57.336 58.200 -0.091 0.000 0.818 596 S CB 0.131 63.344 63.200 0.022 0.000 1.111 596 S HN 0.046 nan 8.310 nan 0.000 0.465 597 I N 0.279 120.531 120.570 -0.529 0.000 2.546 597 I HA 0.034 4.204 4.170 0.000 0.000 0.255 597 I C 1.455 177.224 176.117 -0.581 0.000 1.163 597 I CA 1.026 61.990 61.300 -0.560 0.000 1.457 597 I CB -0.215 37.443 38.000 -0.571 0.000 1.092 597 I HN 0.706 nan 8.210 nan 0.000 0.434 598 F N 0.681 120.516 119.950 -0.192 0.000 2.146 598 F HA -0.206 4.321 4.527 0.000 0.000 0.298 598 F C 2.227 177.906 175.800 -0.201 0.000 1.096 598 F CA 0.836 58.727 58.000 -0.182 0.000 1.275 598 F CB -0.609 38.354 39.000 -0.062 0.000 1.008 598 F HN 0.084 nan 8.300 nan 0.000 0.480 599 D N 0.228 120.618 120.400 -0.017 0.000 2.144 599 D HA -0.160 4.480 4.640 0.000 0.000 0.200 599 D C 2.295 178.380 176.300 -0.357 0.000 0.978 599 D CA 0.907 54.874 54.000 -0.055 0.000 0.833 599 D CB -0.369 40.473 40.800 0.071 0.000 0.961 599 D HN 0.176 nan 8.370 nan 0.000 0.470 600 M N 0.714 119.868 119.600 -0.743 0.000 2.086 600 M HA -0.124 4.356 4.480 0.000 0.000 0.261 600 M C 2.054 177.830 176.300 -0.873 0.000 1.067 600 M CA 1.124 55.509 55.300 -1.525 0.000 1.116 600 M CB -0.492 31.317 32.600 -1.319 0.000 1.348 600 M HN -0.011 nan 8.290 nan 0.000 0.407 601 L N -0.068 120.817 121.223 -0.563 0.000 2.046 601 L HA -0.223 4.117 4.340 0.000 0.000 0.208 601 L C 2.291 178.975 176.870 -0.310 0.000 1.077 601 L CA 1.501 56.060 54.840 -0.467 0.000 0.747 601 L CB -0.753 40.970 42.059 -0.561 0.000 0.896 601 L HN 0.366 nan 8.230 nan 0.000 0.432 602 E N -1.184 118.891 120.200 -0.208 0.000 2.150 602 E HA -0.235 4.115 4.350 0.000 0.000 0.193 602 E C 2.091 178.653 176.600 -0.063 0.000 0.985 602 E CA 0.703 57.049 56.400 -0.089 0.000 0.814 602 E CB -0.137 29.557 29.700 -0.011 0.000 0.752 602 E HN 0.497 nan 8.360 nan 0.000 0.466 603 H N 0.063 118.999 119.070 -0.224 0.000 2.353 603 H HA -0.101 4.455 4.556 0.000 0.000 0.300 603 H C 1.476 176.775 175.328 -0.048 0.000 1.090 603 H CA 1.260 57.228 56.048 -0.134 0.000 1.327 603 H CB -0.103 29.478 29.762 -0.302 0.000 1.383 603 H HN 0.212 nan 8.280 nan 0.000 0.508 604 F N 0.381 120.235 119.950 -0.160 0.000 2.802 604 F HA 0.072 4.599 4.527 -0.000 0.000 0.300 604 F C 2.511 178.153 175.800 -0.263 0.000 1.168 604 F CA -0.139 57.714 58.000 -0.244 0.000 1.433 604 F CB 0.187 38.995 39.000 -0.319 0.000 1.115 604 F HN 0.061 nan 8.300 nan 0.000 0.582 605 R N -0.636 119.825 120.500 -0.065 0.000 2.161 605 R HA -0.011 4.329 4.340 0.000 0.000 0.213 605 R C 1.752 177.993 176.300 -0.098 0.000 1.055 605 R CA 0.784 56.834 56.100 -0.084 0.000 0.996 605 R CB 0.030 30.294 30.300 -0.060 0.000 0.901 605 R HN 0.197 nan 8.270 nan 0.000 0.456 606 V N -0.749 119.072 119.914 -0.155 0.000 2.922 606 V HA 0.014 4.134 4.120 0.000 0.000 0.242 606 V C -0.042 175.786 176.094 -0.444 0.000 1.094 606 V CA 0.707 62.824 62.300 -0.305 0.000 1.106 606 V CB 0.024 31.602 31.823 -0.408 0.000 0.799 606 V HN 0.206 nan 8.190 nan 0.000 0.474 607 H N 1.721 120.679 119.070 -0.186 0.000 2.504 607 H HA 0.401 4.957 4.556 0.000 0.000 0.322 607 H C -2.522 172.805 175.328 -0.003 0.000 1.055 607 H CA -2.357 53.607 56.048 -0.140 0.000 1.231 607 H CB 0.786 30.349 29.762 -0.332 0.000 1.417 607 H HN 0.163 nan 8.280 nan 0.000 0.472 608 P HA -0.063 nan 4.420 nan 0.000 0.266 608 P C 0.039 177.356 177.300 0.028 0.000 1.193 608 P CA 0.189 63.314 63.100 0.041 0.000 0.770 608 P CB 1.093 32.827 31.700 0.056 0.000 0.836 609 I N 4.681 125.119 120.570 -0.220 0.000 2.587 609 I HA 0.019 4.189 4.170 0.000 0.000 0.284 609 I C -1.215 174.825 176.117 -0.127 0.000 1.134 609 I CA -1.579 59.446 61.300 -0.460 0.000 1.410 609 I CB 0.030 37.535 38.000 -0.824 0.000 1.392 609 I HN 0.180 nan 8.210 nan 0.000 0.545 610 P HA 0.125 nan 4.420 nan 0.000 0.241 610 P C -0.472 176.845 177.300 0.027 0.000 1.760 610 P CA 0.070 63.210 63.100 0.067 0.000 1.081 610 P CB -0.158 31.635 31.700 0.155 0.000 1.975 611 L N 2.004 123.212 121.223 -0.024 0.000 2.380 611 L HA 0.134 4.474 4.340 0.000 0.000 0.273 611 L C 1.877 178.719 176.870 -0.047 0.000 1.138 611 L CA -0.378 54.427 54.840 -0.057 0.000 0.832 611 L CB 0.690 42.658 42.059 -0.152 0.000 1.124 611 L HN 0.114 nan 8.230 nan 0.000 0.454 612 E N 1.130 121.306 120.200 -0.039 0.000 2.107 612 E HA -0.128 4.222 4.350 0.000 0.000 0.191 612 E C 1.888 178.455 176.600 -0.055 0.000 0.982 612 E CA 1.495 57.876 56.400 -0.032 0.000 0.809 612 E CB 0.219 29.905 29.700 -0.023 0.000 0.756 612 E HN 0.765 nan 8.360 nan 0.000 0.459 613 S N -0.810 114.832 115.700 -0.096 0.000 2.548 613 S HA 0.098 4.568 4.470 0.000 0.000 0.215 613 S C 1.921 176.398 174.600 -0.205 0.000 0.976 613 S CA 0.503 58.629 58.200 -0.123 0.000 0.908 613 S CB 0.332 63.451 63.200 -0.135 0.000 0.781 613 S HN 0.173 nan 8.310 nan 0.000 0.519 614 G N 1.758 110.407 108.800 -0.250 0.000 2.403 614 G HA2 0.264 4.224 3.960 0.000 0.000 0.216 614 G HA3 0.264 4.224 3.960 0.000 0.000 0.216 614 G C 1.008 175.897 174.900 -0.018 0.000 1.154 614 G CA -0.026 44.874 45.100 -0.333 0.000 0.784 614 G HN 0.955 nan 8.290 nan 0.000 0.538 615 G N -0.025 108.772 108.800 -0.006 0.000 2.866 615 G HA2 0.159 4.119 3.960 0.000 0.000 0.339 615 G HA3 0.159 4.119 3.960 0.000 0.000 0.339 615 G C 0.648 175.595 174.900 0.078 0.000 0.181 615 G CA 1.223 46.344 45.100 0.035 0.000 1.226 615 G HN 1.441 nan 8.290 nan 0.000 0.395 616 S N 0.694 116.449 115.700 0.092 0.000 4.371 616 S HA -0.159 4.311 4.470 0.000 0.000 0.200 616 S C 0.957 175.627 174.600 0.117 0.000 1.621 616 S CA 0.933 59.190 58.200 0.094 0.000 3.438 616 S CB -1.208 62.050 63.200 0.098 0.000 0.417 616 S HN 1.588 nan 8.310 nan 0.000 0.475 617 S N 3.149 118.959 115.700 0.183 0.000 2.585 617 S HA 0.610 5.080 4.470 0.000 0.000 0.277 617 S C -0.762 174.003 174.600 0.276 0.000 1.241 617 S CA -0.601 57.692 58.200 0.155 0.000 1.041 617 S CB 1.104 64.320 63.200 0.026 0.000 0.987 617 S HN 0.547 nan 8.310 nan 0.000 0.512 618 D N 0.773 121.279 120.400 0.177 0.000 2.340 618 D HA 0.545 5.185 4.640 0.000 0.000 0.251 618 D C -0.705 175.763 176.300 0.281 0.000 1.080 618 D CA -0.257 53.871 54.000 0.215 0.000 0.971 618 D CB 1.760 42.629 40.800 0.116 0.000 1.137 618 D HN 0.261 nan 8.370 nan 0.000 0.475 619 V N 0.911 120.962 119.914 0.229 0.000 2.777 619 V HA 0.483 4.603 4.120 0.000 0.000 0.306 619 V C -1.062 174.990 176.094 -0.070 0.000 1.112 619 V CA -0.522 61.842 62.300 0.107 0.000 0.917 619 V CB 1.798 33.716 31.823 0.158 0.000 1.018 619 V HN 0.407 nan 8.190 nan 0.000 0.426 620 V N 4.385 124.235 119.914 -0.107 0.000 3.001 620 V HA 0.679 4.799 4.120 0.000 0.000 0.314 620 V C -0.421 175.569 176.094 -0.172 0.000 1.099 620 V CA -1.153 61.067 62.300 -0.134 0.000 0.989 620 V CB 2.020 33.801 31.823 -0.070 0.000 1.040 620 V HN 0.793 nan 8.190 nan 0.000 0.434 621 L N 2.483 123.582 121.223 -0.207 0.000 2.361 621 L HA 0.345 4.685 4.340 0.000 0.000 0.278 621 L C 0.859 177.736 176.870 0.012 0.000 1.113 621 L CA -0.168 54.555 54.840 -0.195 0.000 0.849 621 L CB 1.182 42.880 42.059 -0.601 0.000 1.155 621 L HN 0.654 nan 8.230 nan 0.000 0.452 622 V N 1.112 121.115 119.914 0.148 0.000 2.721 622 V HA 0.108 4.228 4.120 0.000 0.000 0.236 622 V C 0.755 176.962 176.094 0.189 0.000 1.116 622 V CA 0.822 63.199 62.300 0.128 0.000 1.148 622 V CB 0.815 32.678 31.823 0.067 0.000 0.886 622 V HN 0.872 nan 8.190 nan 0.000 0.490 623 S N 0.103 115.916 115.700 0.188 0.000 2.618 623 S HA 0.743 5.213 4.470 0.000 0.000 0.277 623 S C -1.148 173.315 174.600 -0.227 0.000 1.138 623 S CA -0.667 57.518 58.200 -0.025 0.000 0.844 623 S CB 2.141 65.265 63.200 -0.126 0.000 1.127 623 S HN 0.431 nan 8.310 nan 0.000 0.474 624 Y N -0.925 119.171 120.300 -0.340 0.000 2.587 624 Y HA 0.822 5.372 4.550 0.000 0.000 0.337 624 Y C -0.716 175.066 175.900 -0.196 0.000 1.065 624 Y CA -1.850 55.867 58.100 -0.638 0.000 1.126 624 Y CB 0.299 38.304 38.460 -0.760 0.000 1.279 624 Y HN 0.474 nan 8.280 nan 0.000 0.489 625 V N 4.895 124.890 119.914 0.134 0.000 2.455 625 V HA 0.248 4.368 4.120 0.000 0.000 0.273 625 V C -1.983 174.399 176.094 0.480 0.000 1.045 625 V CA -1.750 60.669 62.300 0.199 0.000 0.976 625 V CB 0.503 32.373 31.823 0.077 0.000 0.993 625 V HN 0.667 nan 8.190 nan 0.000 0.475 626 P HA 0.144 nan 4.420 nan 0.000 0.271 626 P C -0.128 177.234 177.300 0.103 0.000 1.216 626 P CA -0.015 63.269 63.100 0.306 0.000 0.776 626 P CB 1.027 32.855 31.700 0.212 0.000 0.881 627 S N 0.000 115.564 115.700 -0.226 0.000 2.498 627 S HA 0.000 4.470 4.470 0.000 0.000 0.327 627 S CA 0.000 57.909 58.200 -0.485 0.000 1.107 627 S CB 0.000 62.731 63.200 -0.782 0.000 0.593 627 S HN 0.000 nan 8.310 nan 0.000 0.517