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_B DATA FIRST_RESID 520 DATA SEQUENCE QPLSGYPWFH GMLSRLKAAQ LVLEGGTGSH GVFLVRQSET RRGECVLTFN DATA SEQUENCE FQGKAKHLRL SLNAAGQCRV QHLHFQSIFD MLEHFRVHPI PLESXXXSDV 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 0.000 176.103 176.000 0.172 0.000 1.003 520 Q CA 0.000 55.894 55.803 0.151 0.000 1.022 520 Q CB 0.000 28.871 28.738 0.221 0.000 1.108 521 P HA 0.466 nan 4.420 nan 0.000 0.282 521 P C 0.315 177.658 177.300 0.071 0.000 1.274 521 P CA -0.431 62.693 63.100 0.039 0.000 0.770 521 P CB 0.687 32.382 31.700 -0.009 0.000 0.867 522 L N 1.411 122.554 121.223 -0.134 0.000 2.395 522 L HA -0.109 4.231 4.340 0.000 0.000 0.218 522 L C 2.074 178.621 176.870 -0.538 0.000 1.130 522 L CA 0.990 55.589 54.840 -0.403 0.000 0.826 522 L CB -0.527 40.851 42.059 -1.134 0.000 0.941 522 L HN 0.450 nan 8.230 nan 0.000 0.451 523 S N -0.253 115.280 115.700 -0.278 0.000 2.465 523 S HA -0.119 4.351 4.470 0.000 0.000 0.241 523 S C 1.859 176.426 174.600 -0.056 0.000 1.000 523 S CA 1.040 59.244 58.200 0.006 0.000 0.964 523 S CB -0.549 62.676 63.200 0.042 0.000 0.763 523 S HN 0.453 nan 8.310 nan 0.000 0.512 524 G N -0.736 107.950 108.800 -0.190 0.000 2.744 524 G HA2 0.214 4.174 3.960 0.000 0.000 0.211 524 G HA3 0.214 4.174 3.960 0.000 0.000 0.211 524 G C -0.057 174.555 174.900 -0.480 0.000 1.146 524 G CA -0.412 44.494 45.100 -0.324 0.000 0.787 524 G HN 0.540 nan 8.290 nan 0.000 0.534 525 Y N 1.270 121.315 120.300 -0.425 0.000 2.377 525 Y HA 0.216 4.766 4.550 -0.000 0.000 0.330 525 Y C -0.733 174.697 175.900 -0.784 0.000 1.108 525 Y CA -2.249 55.421 58.100 -0.716 0.000 1.308 525 Y CB 1.356 39.035 38.460 -1.301 0.000 1.216 525 Y HN -0.022 nan 8.280 nan 0.000 0.518 526 P HA -0.195 nan 4.420 nan 0.000 0.219 526 P C 0.796 177.682 177.300 -0.691 0.000 1.146 526 P CA 1.767 64.553 63.100 -0.523 0.000 0.808 526 P CB 0.039 31.524 31.700 -0.359 0.000 0.779 527 W N -2.265 118.706 121.300 -0.548 0.000 3.290 527 W HA 0.309 4.969 4.660 0.000 0.000 0.287 527 W C -0.120 176.447 176.519 0.079 0.000 1.288 527 W CA -0.769 56.339 57.345 -0.394 0.000 1.725 527 W CB -0.990 28.288 29.460 -0.304 0.000 1.103 527 W HN -0.213 nan 8.180 nan 0.000 0.670 528 F N 3.125 122.915 119.950 -0.267 0.000 2.411 528 F HA 0.309 4.836 4.527 -0.000 0.000 0.355 528 F C 0.975 176.709 175.800 -0.110 0.000 1.117 528 F CA -0.602 57.361 58.000 -0.062 0.000 1.139 528 F CB 0.556 39.349 39.000 -0.345 0.000 1.120 528 F HN -0.057 nan 8.300 nan 0.000 0.493 529 H N 5.033 123.760 119.070 -0.573 0.000 2.486 529 H HA 0.240 4.796 4.556 0.000 0.000 0.284 529 H C 1.313 176.283 175.328 -0.597 0.000 1.103 529 H CA 0.289 56.077 56.048 -0.434 0.000 1.089 529 H CB 0.123 29.769 29.762 -0.194 0.000 1.603 529 H HN 0.951 nan 8.280 nan 0.000 0.557 530 G N 1.751 109.830 108.800 -1.202 0.000 2.581 530 G HA2 -0.369 3.592 3.960 0.000 0.000 0.291 530 G HA3 -0.369 3.592 3.960 0.000 0.000 0.291 530 G C 0.430 175.160 174.900 -0.284 0.000 1.277 530 G CA 0.189 44.906 45.100 -0.639 0.000 0.959 530 G HN 0.425 nan 8.290 nan 0.000 0.554 531 M N 0.613 120.159 119.600 -0.089 0.000 3.596 531 M HA 0.470 4.951 4.480 0.000 0.000 0.219 531 M C 0.138 176.418 176.300 -0.033 0.000 1.471 531 M CA -0.483 54.797 55.300 -0.033 0.000 1.644 531 M CB -0.609 31.995 32.600 0.007 0.000 1.083 531 M HN 0.496 nan 8.290 nan 0.000 0.579 532 L N 2.337 123.532 121.223 -0.046 0.000 2.350 532 L HA 0.413 4.753 4.340 0.000 0.000 0.275 532 L C 0.281 177.138 176.870 -0.022 0.000 1.099 532 L CA 0.140 54.965 54.840 -0.025 0.000 0.808 532 L CB 1.464 43.511 42.059 -0.020 0.000 1.149 532 L HN 0.588 nan 8.230 nan 0.000 0.442 533 S N 4.361 120.049 115.700 -0.019 0.000 2.579 533 S HA 0.149 4.619 4.470 0.000 0.000 0.275 533 S C 1.251 175.831 174.600 -0.034 0.000 1.345 533 S CA 0.053 58.237 58.200 -0.026 0.000 1.031 533 S CB 0.554 63.741 63.200 -0.022 0.000 0.892 533 S HN 0.848 nan 8.310 nan 0.000 0.529 534 R N 0.403 120.865 120.500 -0.064 0.000 2.096 534 R HA -0.159 4.181 4.340 0.000 0.000 0.240 534 R C 2.126 178.397 176.300 -0.049 0.000 1.139 534 R CA 1.795 57.826 56.100 -0.114 0.000 0.952 534 R CB -0.630 29.531 30.300 -0.232 0.000 0.854 534 R HN 0.748 nan 8.270 nan 0.000 0.436 535 L N 1.505 122.703 121.223 -0.042 0.000 1.970 535 L HA -0.185 4.155 4.340 0.000 0.000 0.212 535 L C 1.922 178.794 176.870 0.002 0.000 1.071 535 L CA 1.994 56.826 54.840 -0.013 0.000 0.751 535 L CB -0.434 41.614 42.059 -0.017 0.000 0.889 535 L HN 0.096 nan 8.230 nan 0.000 0.432 536 K N -0.493 119.903 120.400 -0.007 0.000 2.097 536 K HA -0.108 4.212 4.320 0.000 0.000 0.206 536 K C 2.071 178.660 176.600 -0.018 0.000 1.049 536 K CA 1.254 57.535 56.287 -0.009 0.000 0.933 536 K CB -0.410 32.084 32.500 -0.010 0.000 0.717 536 K HN 0.528 nan 8.250 nan 0.000 0.442 537 A N 1.556 124.369 122.820 -0.012 0.000 1.902 537 A HA -0.121 4.199 4.320 0.000 0.000 0.217 537 A C 2.370 179.965 177.584 0.018 0.000 1.181 537 A CA 1.834 53.859 52.037 -0.019 0.000 0.623 537 A CB -0.612 18.409 19.000 0.034 0.000 0.818 537 A HN 0.333 nan 8.150 nan 0.000 0.443 538 A N -0.552 122.314 122.820 0.076 0.000 1.898 538 A HA -0.187 4.133 4.320 0.000 0.000 0.216 538 A C 2.122 179.713 177.584 0.013 0.000 1.181 538 A CA 1.562 53.635 52.037 0.061 0.000 0.620 538 A CB -0.587 18.481 19.000 0.113 0.000 0.819 538 A HN 0.655 nan 8.150 nan 0.000 0.442 539 Q N -0.248 119.557 119.800 0.009 0.000 2.084 539 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 539 Q C 2.105 178.101 176.000 -0.006 0.000 0.978 539 Q CA 1.446 57.250 55.803 0.002 0.000 0.844 539 Q CB -0.404 28.335 28.738 0.002 0.000 0.898 539 Q HN 0.656 nan 8.270 nan 0.000 0.426 540 L N 0.545 121.755 121.223 -0.021 0.000 2.012 540 L HA -0.162 4.178 4.340 0.000 0.000 0.210 540 L C 2.468 179.324 176.870 -0.023 0.000 1.073 540 L CA 1.220 56.041 54.840 -0.032 0.000 0.748 540 L CB -0.685 41.321 42.059 -0.089 0.000 0.891 540 L HN 0.247 nan 8.230 nan 0.000 0.431 541 V N -3.525 116.375 119.914 -0.024 0.000 3.217 541 V HA -0.071 4.049 4.120 0.000 0.000 0.264 541 V C 1.909 178.008 176.094 0.008 0.000 1.135 541 V CA 0.883 63.182 62.300 -0.001 0.000 1.142 541 V CB -0.303 31.526 31.823 0.010 0.000 0.754 541 V HN 0.339 nan 8.190 nan 0.000 0.484 542 L N 0.539 121.762 121.223 0.001 0.000 2.375 542 L HA 0.297 4.637 4.340 0.000 0.000 0.215 542 L C 1.739 178.615 176.870 0.009 0.000 1.108 542 L CA 0.635 55.479 54.840 0.006 0.000 0.830 542 L CB -0.601 41.460 42.059 0.002 0.000 0.959 542 L HN 0.556 nan 8.230 nan 0.000 0.457 543 E N 0.768 120.972 120.200 0.008 0.000 2.585 543 E HA 0.298 4.648 4.350 0.000 0.000 0.252 543 E C 1.177 177.784 176.600 0.011 0.000 0.981 543 E CA 0.593 56.999 56.400 0.009 0.000 0.943 543 E CB -0.360 29.346 29.700 0.009 0.000 0.923 543 E HN 0.497 nan 8.360 nan 0.000 0.486 544 G N 1.175 109.981 108.800 0.010 0.000 2.218 544 G HA2 0.208 4.168 3.960 0.000 0.000 0.216 544 G HA3 0.208 4.168 3.960 0.000 0.000 0.216 544 G C 1.519 176.425 174.900 0.011 0.000 0.994 544 G CA 0.830 45.936 45.100 0.011 0.000 0.637 544 G HN 2.442 nan 8.290 nan 0.000 0.505 545 G N -0.615 108.191 108.800 0.011 0.000 2.552 545 G HA2 0.029 3.989 3.960 0.000 0.000 0.265 545 G HA3 0.029 3.989 3.960 0.000 0.000 0.265 545 G C 1.328 176.235 174.900 0.012 0.000 1.234 545 G CA 2.178 47.283 45.100 0.008 0.000 0.944 545 G HN 1.951 nan 8.290 nan 0.000 0.568 546 T N -1.081 113.473 114.554 -0.001 0.000 3.098 546 T HA 0.264 4.614 4.350 0.000 0.000 0.266 546 T C 2.239 176.945 174.700 0.010 0.000 1.145 546 T CA 1.580 63.673 62.100 -0.010 0.000 1.092 546 T CB -0.206 68.630 68.868 -0.054 0.000 0.908 546 T HN 1.777 nan 8.240 nan 0.000 0.526 547 G N 0.713 109.522 108.800 0.015 0.000 2.572 547 G HA2 0.045 4.005 3.960 0.000 0.000 0.216 547 G HA3 0.045 4.005 3.960 0.000 0.000 0.216 547 G C 1.317 176.244 174.900 0.046 0.000 1.133 547 G CA 0.095 45.209 45.100 0.023 0.000 0.791 547 G HN 0.554 nan 8.290 nan 0.000 0.538 548 S N 0.019 115.751 115.700 0.054 0.000 2.614 548 S HA 0.145 4.615 4.470 0.000 0.000 0.230 548 S C 0.322 174.975 174.600 0.089 0.000 0.952 548 S CA -0.666 57.569 58.200 0.058 0.000 0.949 548 S CB -0.136 63.088 63.200 0.041 0.000 0.786 548 S HN 0.598 nan 8.310 nan 0.000 0.478 549 H N 1.366 120.440 119.070 0.005 0.000 3.125 549 H HA 0.348 4.904 4.556 0.000 0.000 0.310 549 H C 1.340 176.703 175.328 0.059 0.000 0.980 549 H CA 1.496 57.547 56.048 0.005 0.000 1.422 549 H CB -0.171 29.551 29.762 -0.067 0.000 1.432 549 H HN 0.299 nan 8.280 nan 0.000 0.577 550 G N 3.036 111.661 108.800 -0.292 0.000 2.194 550 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 550 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 550 G C -0.000 174.969 174.900 0.116 0.000 0.987 550 G CA 0.051 45.070 45.100 -0.135 0.000 0.635 550 G HN 0.699 nan 8.290 nan 0.000 0.520 551 V N 1.727 121.720 119.914 0.130 0.000 2.686 551 V HA 0.690 4.810 4.120 0.000 0.000 0.295 551 V C 0.409 176.679 176.094 0.294 0.000 1.055 551 V CA 0.793 63.189 62.300 0.159 0.000 1.050 551 V CB 0.734 32.596 31.823 0.065 0.000 0.984 551 V HN 0.885 nan 8.190 nan 0.000 0.482 552 F N 4.310 124.338 119.950 0.129 0.000 2.789 552 F HA 0.936 5.463 4.527 -0.000 0.000 0.319 552 F C -1.315 174.604 175.800 0.197 0.000 1.168 552 F CA -1.476 56.619 58.000 0.159 0.000 0.934 552 F CB 1.637 40.711 39.000 0.123 0.000 1.375 552 F HN 0.426 nan 8.300 nan 0.000 0.480 553 L N -0.456 120.961 121.223 0.324 0.000 2.794 553 L HA 0.861 5.201 4.340 0.000 0.000 0.261 553 L C -2.056 175.047 176.870 0.389 0.000 0.989 553 L CA -1.104 53.899 54.840 0.271 0.000 0.900 553 L CB 1.348 43.382 42.059 -0.043 0.000 1.473 553 L HN 0.646 nan 8.230 nan 0.000 0.414 554 V N 1.166 121.354 119.914 0.456 0.000 2.604 554 V HA 0.884 5.005 4.120 0.000 0.000 0.305 554 V C -0.330 175.900 176.094 0.225 0.000 1.043 554 V CA -0.447 62.084 62.300 0.385 0.000 0.888 554 V CB 1.813 33.957 31.823 0.535 0.000 0.995 554 V HN 1.031 nan 8.190 nan 0.000 0.429 555 R N 2.885 123.466 120.500 0.135 0.000 2.837 555 R HA 0.684 5.024 4.340 0.000 0.000 0.271 555 R C -1.185 175.155 176.300 0.067 0.000 0.993 555 R CA -1.001 55.094 56.100 -0.008 0.000 0.931 555 R CB 2.059 32.359 30.300 -0.001 0.000 1.206 555 R HN 0.596 nan 8.270 nan 0.000 0.474 556 Q N 1.035 120.852 119.800 0.028 0.000 2.259 556 Q HA 0.186 4.526 4.340 0.000 0.000 0.249 556 Q C -0.297 175.741 176.000 0.063 0.000 0.914 556 Q CA -0.474 55.396 55.803 0.111 0.000 0.904 556 Q CB 1.807 30.633 28.738 0.146 0.000 1.213 556 Q HN 0.613 nan 8.270 nan 0.000 0.428 557 S N 1.459 117.200 115.700 0.067 0.000 2.562 557 S HA -0.017 4.453 4.470 0.000 0.000 0.281 557 S C 0.590 175.209 174.600 0.031 0.000 1.333 557 S CA -0.162 58.062 58.200 0.040 0.000 1.052 557 S CB 0.535 63.758 63.200 0.039 0.000 0.884 557 S HN 0.615 nan 8.310 nan 0.000 0.506 558 E N 1.827 122.035 120.200 0.014 0.000 2.435 558 E HA 0.003 4.353 4.350 0.000 0.000 0.195 558 E C 1.376 177.982 176.600 0.012 0.000 1.029 558 E CA 1.003 57.410 56.400 0.011 0.000 0.865 558 E CB 0.190 29.889 29.700 -0.001 0.000 0.833 558 E HN 0.907 nan 8.360 nan 0.000 0.510 559 T N -2.822 111.739 114.554 0.012 0.000 3.029 559 T HA 0.174 4.524 4.350 0.000 0.000 0.256 559 T C 0.710 175.419 174.700 0.015 0.000 0.914 559 T CA -0.508 61.598 62.100 0.011 0.000 0.880 559 T CB 0.221 69.091 68.868 0.003 0.000 1.246 559 T HN -0.162 nan 8.240 nan 0.000 0.523 560 R N 2.027 122.538 120.500 0.018 0.000 2.202 560 R HA 0.574 4.914 4.340 0.000 0.000 0.334 560 R C -0.173 176.145 176.300 0.029 0.000 1.036 560 R CA -0.709 55.404 56.100 0.022 0.000 0.878 560 R CB 1.192 31.505 30.300 0.021 0.000 1.067 560 R HN 0.219 nan 8.270 nan 0.000 0.457 561 R N 1.282 121.798 120.500 0.027 0.000 2.623 561 R HA 0.064 4.404 4.340 0.000 0.000 0.271 561 R C 0.887 177.207 176.300 0.034 0.000 1.043 561 R CA 1.569 57.687 56.100 0.031 0.000 1.083 561 R CB 0.322 30.638 30.300 0.026 0.000 0.974 561 R HN 0.846 nan 8.270 nan 0.000 0.436 562 G N 1.962 110.786 108.800 0.039 0.000 2.168 562 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 562 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 562 G C -0.206 174.721 174.900 0.045 0.000 0.977 562 G CA 0.650 45.774 45.100 0.040 0.000 0.659 562 G HN 0.612 nan 8.290 nan 0.000 0.533 563 E N -1.091 119.139 120.200 0.050 0.000 2.244 563 E HA 0.677 5.027 4.350 0.000 0.000 0.266 563 E C -0.398 176.249 176.600 0.078 0.000 0.914 563 E CA -0.644 55.789 56.400 0.055 0.000 0.794 563 E CB 2.042 31.768 29.700 0.044 0.000 1.210 563 E HN 0.220 nan 8.360 nan 0.000 0.414 564 C N 1.042 120.394 119.300 0.087 0.000 3.108 564 C HA 0.706 5.167 4.460 0.000 0.000 0.321 564 C C -0.809 174.243 174.990 0.103 0.000 1.357 564 C CA -0.518 58.572 59.018 0.121 0.000 1.562 564 C CB 1.678 29.519 27.740 0.168 0.000 2.003 564 C HN 0.459 nan 8.230 nan 0.000 0.460 565 V N 1.809 121.796 119.914 0.122 0.000 2.789 565 V HA 0.509 4.630 4.120 0.000 0.000 0.311 565 V C -0.893 175.298 176.094 0.161 0.000 1.073 565 V CA -0.468 61.908 62.300 0.128 0.000 0.921 565 V CB 1.740 33.637 31.823 0.123 0.000 1.009 565 V HN 0.636 nan 8.190 nan 0.000 0.426 566 L N 4.048 125.373 121.223 0.170 0.000 2.272 566 L HA 0.599 4.939 4.340 0.000 0.000 0.284 566 L C 0.173 177.218 176.870 0.291 0.000 1.045 566 L CA 0.684 55.648 54.840 0.207 0.000 0.842 566 L CB 1.036 43.168 42.059 0.121 0.000 1.224 566 L HN 0.750 nan 8.230 nan 0.000 0.430 567 T N 6.517 121.224 114.554 0.255 0.000 2.767 567 T HA 0.619 4.969 4.350 0.000 0.000 0.288 567 T C -0.583 174.247 174.700 0.216 0.000 0.963 567 T CA 0.073 62.235 62.100 0.103 0.000 1.019 567 T CB 0.232 69.160 68.868 0.100 0.000 0.923 567 T HN 0.447 nan 8.240 nan 0.000 0.468 568 F N 0.717 120.619 119.950 -0.080 0.000 2.662 568 F HA 0.631 5.158 4.527 0.000 0.000 0.312 568 F C -0.687 175.096 175.800 -0.028 0.000 1.113 568 F CA -1.489 56.512 58.000 0.002 0.000 0.951 568 F CB 1.293 40.307 39.000 0.023 0.000 1.344 568 F HN 0.259 nan 8.300 nan 0.000 0.462 569 N N 1.618 120.427 118.700 0.182 0.000 2.419 569 N HA 0.233 4.973 4.740 0.000 0.000 0.264 569 N C -1.980 173.664 175.510 0.223 0.000 1.031 569 N CA -0.240 52.870 53.050 0.099 0.000 0.951 569 N CB 0.920 39.460 38.487 0.088 0.000 1.101 569 N HN 0.702 nan 8.380 nan 0.000 0.488 570 F N 3.099 123.082 119.950 0.055 0.000 2.382 570 F HA 0.299 4.826 4.527 0.000 0.000 0.361 570 F C 0.668 176.623 175.800 0.257 0.000 1.109 570 F CA 0.014 58.139 58.000 0.208 0.000 1.031 570 F CB 0.539 39.609 39.000 0.117 0.000 1.234 570 F HN 0.652 nan 8.300 nan 0.000 0.445 571 Q N 3.479 123.284 119.800 0.008 0.000 2.417 571 Q HA 0.005 4.345 4.340 0.000 0.000 0.350 571 Q C 1.370 177.317 176.000 -0.088 0.000 1.364 571 Q CA 1.546 57.189 55.803 -0.267 0.000 1.024 571 Q CB -2.604 25.756 28.738 -0.631 0.000 1.235 571 Q HN 2.562 nan 8.270 nan 0.000 0.388 572 G N -1.720 107.085 108.800 0.008 0.000 2.179 572 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 572 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 572 G C 0.222 175.139 174.900 0.027 0.000 0.977 572 G CA 0.612 45.719 45.100 0.012 0.000 0.641 572 G HN 1.201 nan 8.290 nan 0.000 0.533 573 K N 0.164 120.599 120.400 0.058 0.000 2.371 573 K HA 0.725 5.045 4.320 0.000 0.000 0.251 573 K C 0.063 176.653 176.600 -0.017 0.000 0.934 573 K CA -0.240 56.074 56.287 0.045 0.000 0.798 573 K CB 2.266 34.819 32.500 0.089 0.000 1.204 573 K HN 0.502 nan 8.250 nan 0.000 0.427 574 A N 3.262 126.030 122.820 -0.087 0.000 2.409 574 A HA 0.298 4.618 4.320 0.000 0.000 0.262 574 A C -0.420 176.891 177.584 -0.454 0.000 1.113 574 A CA -0.106 51.778 52.037 -0.254 0.000 0.790 574 A CB 0.221 19.123 19.000 -0.162 0.000 1.046 574 A HN 0.463 nan 8.150 nan 0.000 0.496 575 K N 1.655 121.547 120.400 -0.847 0.000 2.340 575 K HA 0.539 4.859 4.320 0.000 0.000 0.244 575 K C -1.079 174.808 176.600 -1.188 0.000 0.973 575 K CA -0.557 55.155 56.287 -0.959 0.000 0.828 575 K CB 1.591 33.351 32.500 -1.232 0.000 1.226 575 K HN 0.823 nan 8.250 nan 0.000 0.437 576 H N 1.332 120.218 119.070 -0.307 0.000 2.924 576 H HA 0.320 4.876 4.556 0.000 0.000 0.333 576 H C -0.857 174.468 175.328 -0.006 0.000 0.979 576 H CA -0.595 55.386 56.048 -0.112 0.000 1.326 576 H CB 1.995 31.714 29.762 -0.072 0.000 1.600 576 H HN 0.233 nan 8.280 nan 0.000 0.520 577 L N 3.912 125.247 121.223 0.186 0.000 2.305 577 L HA 0.411 4.751 4.340 0.000 0.000 0.284 577 L C 0.062 177.005 176.870 0.122 0.000 1.013 577 L CA -0.723 54.212 54.840 0.159 0.000 0.819 577 L CB 1.009 43.180 42.059 0.186 0.000 1.227 577 L HN 0.475 nan 8.230 nan 0.000 0.417 578 R N 4.809 125.363 120.500 0.089 0.000 2.543 578 R HA 0.489 4.829 4.340 0.000 0.000 0.277 578 R C -1.069 175.267 176.300 0.061 0.000 1.074 578 R CA -0.108 56.035 56.100 0.070 0.000 1.076 578 R CB 0.647 30.977 30.300 0.050 0.000 0.993 578 R HN 0.516 nan 8.270 nan 0.000 0.459 579 L N 0.926 122.182 121.223 0.056 0.000 2.385 579 L HA 0.386 4.726 4.340 0.000 0.000 0.273 579 L C -0.252 176.638 176.870 0.034 0.000 0.990 579 L CA -0.661 54.203 54.840 0.040 0.000 0.821 579 L CB 2.140 44.217 42.059 0.030 0.000 1.279 579 L HN 0.513 nan 8.230 nan 0.000 0.412 580 S N 3.741 119.453 115.700 0.020 0.000 2.456 580 S HA 0.727 5.198 4.470 0.000 0.000 0.316 580 S C -0.764 173.848 174.600 0.021 0.000 1.089 580 S CA -0.498 57.715 58.200 0.021 0.000 1.101 580 S CB 0.541 63.748 63.200 0.011 0.000 0.995 580 S HN 0.455 nan 8.310 nan 0.000 0.468 581 L N 4.715 125.954 121.223 0.027 0.000 2.334 581 L HA 0.572 4.912 4.340 0.000 0.000 0.276 581 L C -0.042 176.848 176.870 0.032 0.000 1.014 581 L CA -1.043 53.813 54.840 0.027 0.000 0.815 581 L CB 1.758 43.830 42.059 0.022 0.000 1.268 581 L HN 0.721 nan 8.230 nan 0.000 0.428 582 N N 1.368 120.089 118.700 0.035 0.000 2.502 582 N HA 0.422 5.162 4.740 0.000 0.000 0.280 582 N C 0.662 176.193 175.510 0.034 0.000 1.223 582 N CA -0.321 52.750 53.050 0.035 0.000 0.966 582 N CB 0.942 39.452 38.487 0.037 0.000 1.203 582 N HN 0.575 nan 8.380 nan 0.000 0.565 583 A N -0.343 122.495 122.820 0.031 0.000 2.042 583 A HA -0.121 4.199 4.320 0.000 0.000 0.222 583 A C 1.971 179.574 177.584 0.033 0.000 1.167 583 A CA 2.185 54.240 52.037 0.030 0.000 0.649 583 A CB -1.498 17.517 19.000 0.025 0.000 0.809 583 A HN 0.863 nan 8.150 nan 0.000 0.457 584 A N -2.386 120.455 122.820 0.035 0.000 2.123 584 A HA 0.404 4.724 4.320 0.000 0.000 0.214 584 A C 1.892 179.508 177.584 0.053 0.000 1.152 584 A CA 1.288 53.349 52.037 0.040 0.000 0.728 584 A CB -0.652 18.369 19.000 0.035 0.000 0.814 584 A HN 1.939 nan 8.150 nan 0.000 0.464 585 G N -1.266 107.566 108.800 0.054 0.000 2.144 585 G HA2 -0.207 3.754 3.960 0.000 0.000 0.218 585 G HA3 -0.207 3.754 3.960 0.000 0.000 0.218 585 G C -0.068 174.872 174.900 0.067 0.000 0.988 585 G CA 0.116 45.256 45.100 0.066 0.000 0.659 585 G HN 0.588 nan 8.290 nan 0.000 0.522 586 Q N -0.186 119.651 119.800 0.060 0.000 2.288 586 Q HA 0.471 4.811 4.340 0.000 0.000 0.258 586 Q C 0.287 176.322 176.000 0.058 0.000 0.957 586 Q CA -0.200 55.643 55.803 0.068 0.000 0.919 586 Q CB 1.836 30.614 28.738 0.066 0.000 1.185 586 Q HN 0.376 nan 8.270 nan 0.000 0.408 587 C N 4.417 123.756 119.300 0.066 0.000 2.347 587 C HA 0.476 4.936 4.460 0.000 0.000 0.353 587 C C -0.151 174.890 174.990 0.085 0.000 1.273 587 C CA -0.359 58.691 59.018 0.053 0.000 1.861 587 C CB -0.100 27.635 27.740 -0.007 0.000 2.420 587 C HN 0.849 nan 8.230 nan 0.000 0.542 588 R N 4.266 124.775 120.500 0.014 0.000 2.534 588 R HA 0.689 5.029 4.340 0.000 0.000 0.301 588 R C -1.586 174.671 176.300 -0.071 0.000 0.961 588 R CA -0.433 55.605 56.100 -0.104 0.000 0.871 588 R CB 1.769 31.966 30.300 -0.171 0.000 1.170 588 R HN 0.619 nan 8.270 nan 0.000 0.446 589 V N 6.264 126.119 119.914 -0.099 0.000 2.327 589 V HA 0.271 4.392 4.120 0.000 0.000 0.272 589 V C -0.079 175.959 176.094 -0.094 0.000 1.019 589 V CA 0.134 62.418 62.300 -0.027 0.000 0.814 589 V CB 0.556 32.442 31.823 0.106 0.000 1.040 589 V HN 1.169 nan 8.190 nan 0.000 0.440 590 Q N 3.678 123.439 119.800 -0.066 0.000 1.692 590 Q HA -0.313 4.027 4.340 0.000 0.000 0.332 590 Q C 1.096 177.057 176.000 -0.064 0.000 0.767 590 Q CA 2.238 58.039 55.803 -0.003 0.000 0.934 590 Q CB -1.122 27.695 28.738 0.132 0.000 2.756 590 Q HN 1.075 nan 8.270 nan 0.000 0.655 591 H N 0.876 119.878 119.070 -0.114 0.000 2.482 591 H HA 0.247 4.803 4.556 0.000 0.000 0.286 591 H C 0.900 176.099 175.328 -0.215 0.000 1.017 591 H CA 0.500 56.477 56.048 -0.119 0.000 1.322 591 H CB -0.208 29.527 29.762 -0.044 0.000 1.426 591 H HN 0.258 nan 8.280 nan 0.000 0.546 592 L N 2.767 123.525 121.223 -0.776 0.000 2.416 592 L HA 0.155 4.495 4.340 0.000 0.000 0.272 592 L C 0.113 176.513 176.870 -0.782 0.000 1.161 592 L CA 0.104 54.491 54.840 -0.755 0.000 0.845 592 L CB 0.548 42.158 42.059 -0.748 0.000 1.119 592 L HN 0.241 nan 8.230 nan 0.000 0.464 593 H N 3.516 122.176 119.070 -0.682 0.000 2.505 593 H HA 0.462 5.018 4.556 0.000 0.000 0.338 593 H C -1.023 173.856 175.328 -0.747 0.000 1.057 593 H CA -0.371 55.376 56.048 -0.502 0.000 1.202 593 H CB 1.788 31.378 29.762 -0.287 0.000 1.466 593 H HN 0.305 nan 8.280 nan 0.000 0.499 594 F N 0.689 120.588 119.950 -0.086 0.000 2.579 594 F HA 0.173 4.700 4.527 0.000 0.000 0.324 594 F C 1.390 177.159 175.800 -0.052 0.000 1.058 594 F CA -0.780 57.147 58.000 -0.122 0.000 0.944 594 F CB 1.638 40.511 39.000 -0.211 0.000 1.245 594 F HN 0.365 nan 8.300 nan 0.000 0.477 595 Q N 0.574 120.480 119.800 0.177 0.000 2.432 595 Q HA 0.113 4.453 4.340 0.000 0.000 0.205 595 Q C -0.224 175.854 176.000 0.130 0.000 0.945 595 Q CA 0.438 56.310 55.803 0.115 0.000 0.924 595 Q CB 0.171 28.962 28.738 0.090 0.000 1.016 595 Q HN 0.686 nan 8.270 nan 0.000 0.503 596 S N -2.129 113.652 115.700 0.135 0.000 2.622 596 S HA 0.224 4.694 4.470 0.000 0.000 0.275 596 S C 0.344 174.880 174.600 -0.107 0.000 1.112 596 S CA -0.755 57.510 58.200 0.109 0.000 0.837 596 S CB -0.116 63.317 63.200 0.388 0.000 1.082 596 S HN 0.072 nan 8.310 nan 0.000 0.456 597 I N 0.585 120.932 120.570 -0.372 0.000 2.423 597 I HA -0.110 4.060 4.170 0.000 0.000 0.254 597 I C 1.407 177.093 176.117 -0.719 0.000 1.151 597 I CA 1.551 62.497 61.300 -0.590 0.000 1.421 597 I CB -0.246 37.359 38.000 -0.658 0.000 1.079 597 I HN 0.690 nan 8.210 nan 0.000 0.431 598 F N 0.926 120.736 119.950 -0.234 0.000 2.113 598 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 598 F C 2.318 177.974 175.800 -0.241 0.000 1.103 598 F CA 1.170 59.045 58.000 -0.209 0.000 1.248 598 F CB -0.933 38.019 39.000 -0.079 0.000 0.999 598 F HN 0.092 nan 8.300 nan 0.000 0.475 599 D N 0.278 120.661 120.400 -0.028 0.000 2.117 599 D HA -0.172 4.469 4.640 0.000 0.000 0.198 599 D C 2.347 178.347 176.300 -0.501 0.000 0.982 599 D CA 1.042 54.971 54.000 -0.118 0.000 0.828 599 D CB -0.468 40.350 40.800 0.029 0.000 0.967 599 D HN 0.157 nan 8.370 nan 0.000 0.464 600 M N 0.876 119.939 119.600 -0.895 0.000 2.080 600 M HA -0.157 4.323 4.480 0.000 0.000 0.260 600 M C 2.071 177.743 176.300 -1.047 0.000 1.068 600 M CA 1.264 55.525 55.300 -1.732 0.000 1.109 600 M CB -0.550 31.282 32.600 -1.279 0.000 1.342 600 M HN 0.002 nan 8.290 nan 0.000 0.405 601 L N -0.239 120.580 121.223 -0.673 0.000 2.093 601 L HA -0.184 4.156 4.340 0.000 0.000 0.208 601 L C 2.499 179.159 176.870 -0.351 0.000 1.085 601 L CA 0.943 55.462 54.840 -0.535 0.000 0.755 601 L CB -0.726 40.971 42.059 -0.603 0.000 0.904 601 L HN 0.293 nan 8.230 nan 0.000 0.435 602 E N -0.650 119.389 120.200 -0.268 0.000 2.047 602 E HA -0.246 4.104 4.350 0.000 0.000 0.191 602 E C 2.060 178.591 176.600 -0.114 0.000 0.987 602 E CA 1.084 57.409 56.400 -0.126 0.000 0.799 602 E CB -0.389 29.276 29.700 -0.058 0.000 0.752 602 E HN 0.524 nan 8.360 nan 0.000 0.449 603 H N 0.422 119.291 119.070 -0.335 0.000 2.290 603 H HA -0.095 4.462 4.556 0.001 0.000 0.298 603 H C 1.728 176.957 175.328 -0.165 0.000 1.087 603 H CA 1.325 57.190 56.048 -0.305 0.000 1.291 603 H CB -0.460 29.003 29.762 -0.498 0.000 1.369 603 H HN 0.153 nan 8.280 nan 0.000 0.492 604 F N 0.484 120.433 119.950 -0.001 0.000 2.771 604 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 604 F C 2.582 178.289 175.800 -0.156 0.000 1.177 604 F CA 0.148 58.102 58.000 -0.077 0.000 1.450 604 F CB 0.117 38.964 39.000 -0.256 0.000 1.114 604 F HN 0.112 nan 8.300 nan 0.000 0.587 605 R N 0.526 121.034 120.500 0.014 0.000 2.075 605 R HA -0.058 4.282 4.340 0.000 0.000 0.226 605 R C 1.583 177.885 176.300 0.005 0.000 1.114 605 R CA 1.505 57.596 56.100 -0.016 0.000 0.972 605 R CB -0.691 29.598 30.300 -0.019 0.000 0.869 605 R HN 0.131 nan 8.270 nan 0.000 0.437 606 V N -0.464 119.460 119.914 0.016 0.000 2.484 606 V HA 0.093 4.213 4.120 0.000 0.000 0.236 606 V C 0.162 176.210 176.094 -0.077 0.000 1.062 606 V CA 0.716 62.995 62.300 -0.036 0.000 1.081 606 V CB -0.611 31.184 31.823 -0.047 0.000 0.751 606 V HN 0.256 nan 8.190 nan 0.000 0.484 607 H N 2.557 121.538 119.070 -0.148 0.000 2.819 607 H HA 0.278 4.834 4.556 0.001 0.000 0.303 607 H C -2.378 173.025 175.328 0.125 0.000 1.058 607 H CA -2.275 53.732 56.048 -0.068 0.000 1.471 607 H CB -0.141 29.456 29.762 -0.275 0.000 1.480 607 H HN 0.290 nan 8.280 nan 0.000 0.517 608 P HA -0.018 nan 4.420 nan 0.000 0.269 608 P C 0.056 177.408 177.300 0.088 0.000 1.209 608 P CA -0.044 63.116 63.100 0.101 0.000 0.776 608 P CB 0.995 32.740 31.700 0.076 0.000 0.876 609 I N 5.017 125.481 120.570 -0.176 0.000 2.662 609 I HA -0.013 4.157 4.170 0.000 0.000 0.285 609 I C -1.151 174.890 176.117 -0.126 0.000 1.161 609 I CA -1.344 59.706 61.300 -0.417 0.000 1.415 609 I CB -0.187 37.369 38.000 -0.740 0.000 1.385 609 I HN 0.186 nan 8.210 nan 0.000 0.552 610 P HA 0.123 nan 4.420 nan 0.000 0.231 610 P C -0.188 177.117 177.300 0.008 0.000 1.756 610 P CA 0.016 63.149 63.100 0.054 0.000 0.990 610 P CB -0.142 31.650 31.700 0.153 0.000 1.973 611 L N 1.344 122.537 121.223 -0.051 0.000 2.485 611 L HA 0.042 4.382 4.340 0.000 0.000 0.275 611 L C 1.907 178.743 176.870 -0.057 0.000 1.207 611 L CA 0.044 54.835 54.840 -0.081 0.000 0.855 611 L CB 0.472 42.417 42.059 -0.190 0.000 1.114 611 L HN 0.140 nan 8.230 nan 0.000 0.485 612 E N 0.868 121.037 120.200 -0.051 0.000 2.427 612 E HA -0.033 4.317 4.350 0.000 0.000 0.196 612 E C 0.517 177.087 176.600 -0.050 0.000 1.028 612 E CA 0.253 56.631 56.400 -0.037 0.000 0.864 612 E CB 0.370 30.054 29.700 -0.028 0.000 0.813 612 E HN 0.731 nan 8.360 nan 0.000 0.514 618 D N 0.414 120.930 120.400 0.192 0.000 2.253 618 D HA 0.639 5.279 4.640 0.000 0.000 0.249 618 D C -0.854 175.651 176.300 0.341 0.000 1.049 618 D CA -0.254 53.886 54.000 0.234 0.000 0.929 618 D CB 1.927 42.806 40.800 0.132 0.000 1.176 618 D HN 0.551 nan 8.370 nan 0.000 0.437 619 V N 1.960 122.052 119.914 0.295 0.000 2.569 619 V HA 0.505 4.625 4.120 0.000 0.000 0.301 619 V C -0.697 175.379 176.094 -0.029 0.000 1.044 619 V CA -0.473 61.946 62.300 0.199 0.000 0.874 619 V CB 1.497 33.562 31.823 0.404 0.000 1.002 619 V HN 0.394 nan 8.190 nan 0.000 0.424 620 V N 4.649 124.520 119.914 -0.072 0.000 3.113 620 V HA 0.673 4.793 4.120 0.000 0.000 0.316 620 V C -0.409 175.594 176.094 -0.153 0.000 1.125 620 V CA -1.189 61.050 62.300 -0.101 0.000 1.026 620 V CB 2.106 33.916 31.823 -0.022 0.000 1.080 620 V HN 0.734 nan 8.190 nan 0.000 0.444 621 L N 2.041 123.161 121.223 -0.172 0.000 2.315 621 L HA 0.359 4.699 4.340 0.000 0.000 0.283 621 L C 0.793 177.683 176.870 0.033 0.000 1.089 621 L CA -0.230 54.507 54.840 -0.172 0.000 0.833 621 L CB 1.214 42.949 42.059 -0.541 0.000 1.170 621 L HN 0.622 nan 8.230 nan 0.000 0.442 622 V N 1.189 121.188 119.914 0.143 0.000 2.627 622 V HA 0.094 4.214 4.120 0.000 0.000 0.239 622 V C 0.777 176.968 176.094 0.160 0.000 1.077 622 V CA 0.873 63.246 62.300 0.122 0.000 1.103 622 V CB 0.829 32.691 31.823 0.066 0.000 0.802 622 V HN 0.871 nan 8.190 nan 0.000 0.482 623 S N -0.076 115.731 115.700 0.177 0.000 2.579 623 S HA 0.694 5.164 4.470 0.000 0.000 0.272 623 S C -1.162 173.266 174.600 -0.287 0.000 1.141 623 S CA -0.739 57.429 58.200 -0.054 0.000 0.843 623 S CB 1.958 65.073 63.200 -0.142 0.000 1.122 623 S HN 0.369 nan 8.310 nan 0.000 0.468 624 Y N -0.487 119.558 120.300 -0.425 0.000 2.496 624 Y HA 0.818 5.368 4.550 0.001 0.000 0.331 624 Y C -0.487 175.268 175.900 -0.241 0.000 1.140 624 Y CA -1.865 55.782 58.100 -0.754 0.000 1.166 624 Y CB 0.165 38.200 38.460 -0.708 0.000 1.249 624 Y HN 0.487 nan 8.280 nan 0.000 0.479 625 V N 5.091 125.075 119.914 0.117 0.000 2.488 625 V HA 0.232 4.352 4.120 0.000 0.000 0.277 625 V C -1.898 174.448 176.094 0.420 0.000 1.046 625 V CA -1.734 60.675 62.300 0.183 0.000 0.986 625 V CB 0.566 32.435 31.823 0.076 0.000 0.989 625 V HN 0.702 nan 8.190 nan 0.000 0.475 626 P HA 0.165 nan 4.420 nan 0.000 0.271 626 P C -0.370 177.017 177.300 0.145 0.000 1.218 626 P CA 0.022 63.300 63.100 0.297 0.000 0.780 626 P CB 1.196 33.027 31.700 0.218 0.000 0.901 627 S N 0.000 115.639 115.700 -0.102 0.000 2.498 627 S HA 0.000 4.470 4.470 0.000 0.000 0.327 627 S CA 0.000 58.010 58.200 -0.317 0.000 1.107 627 S CB 0.000 62.652 63.200 -0.913 0.000 0.593 627 S HN 0.000 nan 8.310 nan 0.000 0.517