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 2hdv_1_A DATA FIRST_RESID 518 DATA SEQUENCE SDQPLSGYPW FHGMLSRLKA AQLVLEGGTG SHGVFLVRQS ETRRGECVLT DATA SEQUENCE FNFQGKAKHL RLSLNAAGQC RVQHLHFQSI FDMLEHFRVH PIPXXXXXXX DATA SEQUENCE DVVLVSYVPS 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 518 S HA 0.000 nan 4.470 nan 0.000 0.327 518 S C 0.000 174.593 174.600 -0.012 0.000 1.055 518 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 518 S CB 0.000 63.204 63.200 0.007 0.000 0.593 519 D N 0.078 120.460 120.400 -0.029 0.000 2.349 519 D HA 0.530 5.178 4.640 0.013 0.000 0.214 519 D C 0.896 177.158 176.300 -0.062 0.000 1.063 519 D CA 1.264 55.240 54.000 -0.039 0.000 0.847 519 D CB -0.186 40.588 40.800 -0.042 0.000 0.933 519 D HN 1.380 nan 8.370 nan 0.000 0.513 520 Q N 1.269 121.025 119.800 -0.073 0.000 2.296 520 Q HA 0.511 4.859 4.340 0.013 0.000 0.263 520 Q C -2.372 173.555 176.000 -0.121 0.000 1.026 520 Q CA -1.273 54.439 55.803 -0.152 0.000 0.912 520 Q CB -0.388 28.201 28.738 -0.247 0.000 1.198 520 Q HN 0.376 nan 8.270 nan 0.000 0.407 521 P HA 0.105 nan 4.420 nan 0.000 0.268 521 P C 0.569 177.777 177.300 -0.153 0.000 1.204 521 P CA -0.595 62.430 63.100 -0.125 0.000 0.768 521 P CB 0.821 32.449 31.700 -0.119 0.000 0.842 522 L N 3.380 124.519 121.223 -0.140 0.000 2.081 522 L HA -0.227 4.121 4.340 0.013 0.000 0.212 522 L C 2.090 178.758 176.870 -0.336 0.000 1.080 522 L CA 2.355 57.017 54.840 -0.297 0.000 0.754 522 L CB -1.287 40.366 42.059 -0.676 0.000 0.893 522 L HN 0.455 nan 8.230 nan 0.000 0.433 523 S N -1.892 113.720 115.700 -0.146 0.000 2.507 523 S HA -0.048 4.430 4.470 0.013 0.000 0.235 523 S C 1.901 176.453 174.600 -0.079 0.000 0.988 523 S CA 0.627 58.864 58.200 0.062 0.000 0.944 523 S CB -0.931 62.308 63.200 0.064 0.000 0.762 523 S HN 0.447 nan 8.310 nan 0.000 0.526 524 G N -0.580 108.075 108.800 -0.242 0.000 2.813 524 G HA2 0.167 4.135 3.960 0.013 0.000 0.209 524 G HA3 0.167 4.135 3.960 0.013 0.000 0.209 524 G C -0.092 174.502 174.900 -0.510 0.000 1.150 524 G CA -0.268 44.614 45.100 -0.363 0.000 0.785 524 G HN 0.525 nan 8.290 nan 0.000 0.535 525 Y N 0.232 120.265 120.300 -0.446 0.000 2.316 525 Y HA 0.300 4.856 4.550 0.009 0.000 0.331 525 Y C -1.181 174.308 175.900 -0.685 0.000 1.083 525 Y CA -2.245 55.405 58.100 -0.750 0.000 1.206 525 Y CB 1.658 39.185 38.460 -1.555 0.000 1.195 525 Y HN -0.053 nan 8.280 nan 0.000 0.497 526 P HA -0.180 nan 4.420 nan 0.000 0.218 526 P C 1.042 178.126 177.300 -0.359 0.000 1.148 526 P CA 1.597 64.515 63.100 -0.303 0.000 0.822 526 P CB 0.043 31.663 31.700 -0.132 0.000 0.784 527 W N -2.804 118.259 121.300 -0.395 0.000 3.256 527 W HA 0.280 4.947 4.660 0.013 0.000 0.269 527 W C -0.280 176.361 176.519 0.203 0.000 1.310 527 W CA -0.505 56.694 57.345 -0.245 0.000 1.673 527 W CB -0.948 28.295 29.460 -0.362 0.000 1.115 527 W HN -0.117 nan 8.180 nan 0.000 0.686 528 F N 2.655 122.537 119.950 -0.113 0.000 2.415 528 F HA 0.341 4.874 4.527 0.009 0.000 0.348 528 F C 1.180 176.994 175.800 0.024 0.000 1.119 528 F CA -0.955 57.078 58.000 0.056 0.000 1.069 528 F CB 0.709 39.559 39.000 -0.250 0.000 1.124 528 F HN -0.082 nan 8.300 nan 0.000 0.472 529 H N 4.282 123.029 119.070 -0.538 0.000 2.652 529 H HA 0.250 4.813 4.556 0.012 0.000 0.274 529 H C 1.395 176.434 175.328 -0.482 0.000 1.021 529 H CA 0.321 56.149 56.048 -0.367 0.000 1.187 529 H CB 0.408 30.065 29.762 -0.176 0.000 1.505 529 H HN 0.920 nan 8.280 nan 0.000 0.530 530 G N 2.014 110.245 108.800 -0.947 0.000 2.547 530 G HA2 -0.321 3.647 3.960 0.013 0.000 0.271 530 G HA3 -0.321 3.647 3.960 0.013 0.000 0.271 530 G C 0.181 174.950 174.900 -0.218 0.000 1.209 530 G CA -0.164 44.665 45.100 -0.452 0.000 0.959 530 G HN 0.193 nan 8.290 nan 0.000 0.563 531 M N 0.561 120.126 119.600 -0.058 0.000 2.341 531 M HA 0.474 4.962 4.480 0.013 0.000 0.336 531 M C -0.375 175.913 176.300 -0.020 0.000 1.489 531 M CA 0.120 55.409 55.300 -0.019 0.000 1.278 531 M CB 0.215 32.823 32.600 0.013 0.000 1.657 531 M HN 0.491 nan 8.290 nan 0.000 0.455 532 L N 3.872 125.080 121.223 -0.025 0.000 2.408 532 L HA 0.501 4.849 4.340 0.013 0.000 0.268 532 L C 0.145 177.005 176.870 -0.016 0.000 0.986 532 L CA -0.224 54.608 54.840 -0.013 0.000 0.820 532 L CB 2.153 44.203 42.059 -0.015 0.000 1.303 532 L HN 0.701 nan 8.230 nan 0.000 0.411 533 S N 3.863 119.554 115.700 -0.015 0.000 2.579 533 S HA 0.218 4.696 4.470 0.013 0.000 0.275 533 S C 1.193 175.768 174.600 -0.042 0.000 1.345 533 S CA 0.116 58.299 58.200 -0.028 0.000 1.031 533 S CB 0.733 63.920 63.200 -0.022 0.000 0.892 533 S HN 0.865 nan 8.310 nan 0.000 0.529 534 R N 0.114 120.558 120.500 -0.093 0.000 2.091 534 R HA -0.128 4.220 4.340 0.013 0.000 0.238 534 R C 2.114 178.366 176.300 -0.080 0.000 1.136 534 R CA 1.621 57.605 56.100 -0.195 0.000 0.959 534 R CB -0.577 29.513 30.300 -0.350 0.000 0.856 534 R HN 0.732 nan 8.270 nan 0.000 0.437 535 L N 1.454 122.646 121.223 -0.052 0.000 1.994 535 L HA -0.153 4.195 4.340 0.013 0.000 0.208 535 L C 1.850 178.729 176.870 0.015 0.000 1.071 535 L CA 1.936 56.772 54.840 -0.007 0.000 0.745 535 L CB -0.408 41.643 42.059 -0.013 0.000 0.892 535 L HN 0.067 nan 8.230 nan 0.000 0.431 536 K N -0.500 119.903 120.400 0.005 0.000 2.097 536 K HA -0.096 4.232 4.320 0.013 0.000 0.206 536 K C 2.083 178.688 176.600 0.009 0.000 1.049 536 K CA 1.261 57.553 56.287 0.009 0.000 0.933 536 K CB -0.404 32.100 32.500 0.007 0.000 0.717 536 K HN 0.503 nan 8.250 nan 0.000 0.442 537 A N 1.628 124.456 122.820 0.014 0.000 1.902 537 A HA -0.147 4.181 4.320 0.013 0.000 0.217 537 A C 2.388 180.002 177.584 0.051 0.000 1.181 537 A CA 1.917 53.961 52.037 0.012 0.000 0.623 537 A CB -0.708 18.332 19.000 0.067 0.000 0.818 537 A HN 0.337 nan 8.150 nan 0.000 0.443 538 A N -0.588 122.303 122.820 0.118 0.000 1.877 538 A HA -0.223 4.105 4.320 0.013 0.000 0.216 538 A C 2.113 179.716 177.584 0.032 0.000 1.186 538 A CA 1.671 53.761 52.037 0.088 0.000 0.620 538 A CB -0.694 18.392 19.000 0.145 0.000 0.822 538 A HN 0.649 nan 8.150 nan 0.000 0.443 539 Q N -0.983 118.834 119.800 0.029 0.000 2.135 539 Q HA -0.185 4.163 4.340 0.013 0.000 0.204 539 Q C 1.968 177.975 176.000 0.012 0.000 0.981 539 Q CA 1.300 57.114 55.803 0.018 0.000 0.856 539 Q CB -0.350 28.398 28.738 0.017 0.000 0.902 539 Q HN 0.480 nan 8.270 nan 0.000 0.425 540 L N 0.079 121.306 121.223 0.007 0.000 1.994 540 L HA -0.144 4.203 4.340 0.013 0.000 0.208 540 L C 2.416 179.289 176.870 0.004 0.000 1.071 540 L CA 1.551 56.393 54.840 0.003 0.000 0.745 540 L CB -1.054 40.991 42.059 -0.024 0.000 0.892 540 L HN 0.249 nan 8.230 nan 0.000 0.431 541 V N -3.775 116.139 119.914 -0.001 0.000 2.970 541 V HA -0.097 4.031 4.120 0.013 0.000 0.260 541 V C 2.030 178.133 176.094 0.015 0.000 1.100 541 V CA 0.996 63.304 62.300 0.013 0.000 1.122 541 V CB -0.652 31.185 31.823 0.023 0.000 0.721 541 V HN 0.349 nan 8.190 nan 0.000 0.483 542 L N 0.689 121.916 121.223 0.007 0.000 2.558 542 L HA 0.278 4.626 4.340 0.013 0.000 0.225 542 L C 1.627 178.503 176.870 0.011 0.000 1.128 542 L CA 0.585 55.430 54.840 0.008 0.000 0.868 542 L CB -0.743 41.319 42.059 0.005 0.000 1.006 542 L HN 0.596 nan 8.230 nan 0.000 0.454 543 E N 0.715 120.922 120.200 0.011 0.000 2.292 543 E HA 0.376 4.733 4.350 0.013 0.000 0.265 543 E C 1.112 177.718 176.600 0.010 0.000 1.093 543 E CA 0.427 56.834 56.400 0.010 0.000 0.922 543 E CB -0.046 29.661 29.700 0.012 0.000 1.001 543 E HN 0.451 nan 8.360 nan 0.000 0.444 544 G N 1.429 110.234 108.800 0.008 0.000 2.192 544 G HA2 0.214 4.182 3.960 0.013 0.000 0.193 544 G HA3 0.214 4.182 3.960 0.013 0.000 0.193 544 G C 1.410 176.315 174.900 0.008 0.000 0.999 544 G CA 0.730 45.835 45.100 0.008 0.000 0.659 544 G HN 2.276 nan 8.290 nan 0.000 0.503 545 G N -0.402 108.402 108.800 0.007 0.000 2.582 545 G HA2 -0.190 3.778 3.960 0.013 0.000 0.288 545 G HA3 -0.190 3.778 3.960 0.013 0.000 0.288 545 G C 1.132 176.036 174.900 0.007 0.000 1.247 545 G CA 1.410 46.511 45.100 0.003 0.000 0.972 545 G HN 1.280 nan 8.290 nan 0.000 0.557 546 T N 1.474 116.023 114.554 -0.009 0.000 2.849 546 T HA 0.034 4.392 4.350 0.013 0.000 0.270 546 T C 2.484 177.185 174.700 0.002 0.000 1.066 546 T CA 2.250 64.338 62.100 -0.020 0.000 1.130 546 T CB -0.728 68.103 68.868 -0.062 0.000 0.864 546 T HN 1.352 nan 8.240 nan 0.000 0.481 547 G N 0.619 109.420 108.800 0.002 0.000 2.470 547 G HA2 -0.129 3.839 3.960 0.013 0.000 0.220 547 G HA3 -0.129 3.839 3.960 0.013 0.000 0.220 547 G C 1.371 176.294 174.900 0.039 0.000 1.121 547 G CA 0.540 45.646 45.100 0.011 0.000 0.766 547 G HN 0.494 nan 8.290 nan 0.000 0.553 548 S N -0.041 115.688 115.700 0.048 0.000 2.618 548 S HA 0.163 4.640 4.470 0.013 0.000 0.242 548 S C 0.331 174.988 174.600 0.096 0.000 0.972 548 S CA -0.664 57.571 58.200 0.058 0.000 1.004 548 S CB -0.175 63.048 63.200 0.038 0.000 0.778 548 S HN 0.609 nan 8.310 nan 0.000 0.459 549 H N 1.168 120.240 119.070 0.003 0.000 3.094 549 H HA 0.326 4.890 4.556 0.014 0.000 0.320 549 H C 1.404 176.775 175.328 0.072 0.000 1.000 549 H CA 1.619 57.675 56.048 0.013 0.000 1.413 549 H CB -0.050 29.681 29.762 -0.053 0.000 1.405 549 H HN 0.316 nan 8.280 nan 0.000 0.586 550 G N 2.910 111.570 108.800 -0.234 0.000 2.217 550 G HA2 -0.270 3.698 3.960 0.013 0.000 0.246 550 G HA3 -0.270 3.698 3.960 0.013 0.000 0.246 550 G C 0.076 175.053 174.900 0.128 0.000 0.990 550 G CA 0.108 45.150 45.100 -0.096 0.000 0.627 550 G HN 0.706 nan 8.290 nan 0.000 0.522 551 V N 1.987 121.982 119.914 0.136 0.000 2.637 551 V HA 0.598 4.726 4.120 0.013 0.000 0.296 551 V C 0.453 176.707 176.094 0.265 0.000 1.046 551 V CA 0.885 63.271 62.300 0.144 0.000 1.066 551 V CB 0.438 32.296 31.823 0.058 0.000 0.968 551 V HN 0.871 nan 8.190 nan 0.000 0.483 552 F N 4.637 124.660 119.950 0.122 0.000 2.754 552 F HA 0.959 5.493 4.527 0.011 0.000 0.320 552 F C -1.175 174.740 175.800 0.191 0.000 1.156 552 F CA -1.515 56.579 58.000 0.156 0.000 0.950 552 F CB 1.739 40.808 39.000 0.115 0.000 1.388 552 F HN 0.432 nan 8.300 nan 0.000 0.485 553 L N -0.428 120.993 121.223 0.329 0.000 2.794 553 L HA 0.839 5.187 4.340 0.013 0.000 0.261 553 L C -2.107 175.003 176.870 0.400 0.000 0.989 553 L CA -1.022 53.969 54.840 0.253 0.000 0.900 553 L CB 1.369 43.361 42.059 -0.112 0.000 1.473 553 L HN 0.643 nan 8.230 nan 0.000 0.414 554 V N 1.439 121.641 119.914 0.481 0.000 2.628 554 V HA 0.917 5.045 4.120 0.013 0.000 0.306 554 V C -0.198 176.024 176.094 0.214 0.000 1.045 554 V CA -0.376 62.193 62.300 0.447 0.000 0.905 554 V CB 1.760 34.012 31.823 0.715 0.000 0.997 554 V HN 1.077 nan 8.190 nan 0.000 0.436 555 R N 2.734 123.301 120.500 0.111 0.000 2.817 555 R HA 0.654 5.002 4.340 0.013 0.000 0.268 555 R C -1.306 175.017 176.300 0.037 0.000 1.027 555 R CA -1.070 54.964 56.100 -0.109 0.000 0.928 555 R CB 1.904 32.171 30.300 -0.056 0.000 1.228 555 R HN 0.557 nan 8.270 nan 0.000 0.469 556 Q N 0.847 120.646 119.800 -0.003 0.000 2.259 556 Q HA 0.219 4.567 4.340 0.013 0.000 0.246 556 Q C -0.352 175.693 176.000 0.075 0.000 0.920 556 Q CA -0.450 55.425 55.803 0.121 0.000 0.895 556 Q CB 1.743 30.563 28.738 0.136 0.000 1.220 556 Q HN 0.560 nan 8.270 nan 0.000 0.439 557 S N 0.996 116.748 115.700 0.088 0.000 2.564 557 S HA 0.143 4.620 4.470 0.013 0.000 0.278 557 S C 1.056 175.679 174.600 0.038 0.000 1.333 557 S CA 0.461 58.695 58.200 0.056 0.000 1.048 557 S CB 0.941 64.178 63.200 0.061 0.000 0.900 557 S HN 0.747 nan 8.310 nan 0.000 0.505 558 E N 2.026 122.236 120.200 0.016 0.000 2.299 558 E HA 0.002 4.360 4.350 0.013 0.000 0.193 558 E C 1.790 178.397 176.600 0.011 0.000 0.998 558 E CA 1.239 57.645 56.400 0.010 0.000 0.851 558 E CB -0.677 29.020 29.700 -0.006 0.000 0.795 558 E HN 0.925 nan 8.360 nan 0.000 0.492 559 T N -3.683 110.878 114.554 0.011 0.000 2.955 559 T HA 0.264 4.622 4.350 0.013 0.000 0.251 559 T C 1.061 175.773 174.700 0.021 0.000 1.002 559 T CA -0.343 61.764 62.100 0.012 0.000 0.970 559 T CB 0.296 69.166 68.868 0.004 0.000 1.091 559 T HN 0.058 nan 8.240 nan 0.000 0.495 560 R N 2.679 123.196 120.500 0.029 0.000 2.233 560 R HA 0.417 4.765 4.340 0.013 0.000 0.334 560 R C -0.498 175.830 176.300 0.047 0.000 1.037 560 R CA -0.311 55.811 56.100 0.037 0.000 0.920 560 R CB 0.687 31.013 30.300 0.043 0.000 1.137 560 R HN 0.449 nan 8.270 nan 0.000 0.492 561 R N 0.324 120.849 120.500 0.042 0.000 2.449 561 R HA 0.150 4.498 4.340 0.013 0.000 0.296 561 R C 1.058 177.390 176.300 0.053 0.000 1.047 561 R CA 0.942 57.070 56.100 0.046 0.000 1.018 561 R CB 0.393 30.716 30.300 0.037 0.000 0.962 561 R HN 0.894 nan 8.270 nan 0.000 0.428 562 G N 1.845 110.683 108.800 0.064 0.000 2.175 562 G HA2 -0.253 3.715 3.960 0.013 0.000 0.244 562 G HA3 -0.253 3.715 3.960 0.013 0.000 0.244 562 G C -0.091 174.857 174.900 0.080 0.000 0.982 562 G CA -0.178 44.962 45.100 0.067 0.000 0.641 562 G HN 0.591 nan 8.290 nan 0.000 0.527 563 E N -0.808 119.444 120.200 0.087 0.000 2.263 563 E HA 0.697 5.055 4.350 0.013 0.000 0.264 563 E C -0.451 176.226 176.600 0.129 0.000 0.923 563 E CA -0.584 55.876 56.400 0.101 0.000 0.802 563 E CB 2.231 31.982 29.700 0.086 0.000 1.228 563 E HN 0.187 nan 8.360 nan 0.000 0.417 564 C N 0.623 120.015 119.300 0.153 0.000 3.119 564 C HA 0.743 5.210 4.460 0.013 0.000 0.359 564 C C -0.709 174.384 174.990 0.172 0.000 1.486 564 C CA -0.415 58.722 59.018 0.198 0.000 1.556 564 C CB 1.759 29.671 27.740 0.288 0.000 2.063 564 C HN 0.480 nan 8.230 nan 0.000 0.454 565 V N 1.580 121.608 119.914 0.190 0.000 2.808 565 V HA 0.452 4.580 4.120 0.013 0.000 0.308 565 V C -1.099 175.125 176.094 0.217 0.000 1.099 565 V CA -0.395 62.015 62.300 0.184 0.000 0.920 565 V CB 1.754 33.677 31.823 0.166 0.000 1.014 565 V HN 0.621 nan 8.190 nan 0.000 0.425 566 L N 4.147 125.502 121.223 0.221 0.000 2.272 566 L HA 0.632 4.979 4.340 0.013 0.000 0.284 566 L C 0.166 177.220 176.870 0.306 0.000 1.045 566 L CA 0.727 55.719 54.840 0.253 0.000 0.842 566 L CB 0.981 43.153 42.059 0.187 0.000 1.224 566 L HN 0.749 nan 8.230 nan 0.000 0.430 567 T N 6.487 121.202 114.554 0.268 0.000 2.799 567 T HA 0.654 5.012 4.350 0.013 0.000 0.286 567 T C -0.610 174.229 174.700 0.232 0.000 0.973 567 T CA 0.077 62.242 62.100 0.109 0.000 1.035 567 T CB 0.357 69.286 68.868 0.102 0.000 0.932 567 T HN 0.471 nan 8.240 nan 0.000 0.469 568 F N 0.678 120.581 119.950 -0.078 0.000 2.686 568 F HA 0.592 5.126 4.527 0.012 0.000 0.311 568 F C -0.938 174.842 175.800 -0.033 0.000 1.128 568 F CA -1.464 56.538 58.000 0.004 0.000 0.946 568 F CB 1.240 40.266 39.000 0.043 0.000 1.336 568 F HN 0.276 nan 8.300 nan 0.000 0.457 569 N N 1.720 120.531 118.700 0.186 0.000 2.408 569 N HA 0.227 4.975 4.740 0.013 0.000 0.257 569 N C -1.941 173.681 175.510 0.186 0.000 1.064 569 N CA -0.182 52.918 53.050 0.084 0.000 0.952 569 N CB 0.779 39.316 38.487 0.083 0.000 1.093 569 N HN 0.695 nan 8.380 nan 0.000 0.490 570 F N 3.242 123.189 119.950 -0.006 0.000 2.434 570 F HA 0.311 4.846 4.527 0.013 0.000 0.355 570 F C 0.672 176.606 175.800 0.224 0.000 1.115 570 F CA 0.062 58.153 58.000 0.150 0.000 1.010 570 F CB 0.518 39.556 39.000 0.065 0.000 1.234 570 F HN 0.641 nan 8.300 nan 0.000 0.439 571 Q N 3.237 122.952 119.800 -0.142 0.000 2.435 571 Q HA -0.026 4.322 4.340 0.013 0.000 0.312 571 Q C 1.475 177.400 176.000 -0.124 0.000 1.333 571 Q CA 1.581 57.184 55.803 -0.332 0.000 0.883 571 Q CB -2.708 25.616 28.738 -0.689 0.000 1.170 571 Q HN 2.614 nan 8.270 nan 0.000 0.443 572 G N -1.948 106.839 108.800 -0.021 0.000 2.179 572 G HA2 -0.248 3.720 3.960 0.013 0.000 0.260 572 G HA3 -0.248 3.720 3.960 0.013 0.000 0.260 572 G C 0.241 175.143 174.900 0.004 0.000 0.977 572 G CA 0.667 45.762 45.100 -0.008 0.000 0.641 572 G HN 1.183 nan 8.290 nan 0.000 0.533 573 K N 0.367 120.781 120.400 0.023 0.000 2.270 573 K HA 0.719 5.047 4.320 0.013 0.000 0.255 573 K C 0.169 176.743 176.600 -0.044 0.000 0.936 573 K CA -0.164 56.134 56.287 0.019 0.000 0.809 573 K CB 2.127 34.668 32.500 0.068 0.000 1.131 573 K HN 0.458 nan 8.250 nan 0.000 0.427 574 A N 3.383 126.144 122.820 -0.098 0.000 2.362 574 A HA 0.254 4.581 4.320 0.013 0.000 0.276 574 A C -0.406 176.907 177.584 -0.451 0.000 1.153 574 A CA -0.198 51.681 52.037 -0.263 0.000 0.813 574 A CB 0.235 19.131 19.000 -0.173 0.000 1.081 574 A HN 0.449 nan 8.150 nan 0.000 0.507 575 K N 1.858 121.784 120.400 -0.789 0.000 2.203 575 K HA 0.450 4.778 4.320 0.013 0.000 0.251 575 K C -0.989 175.054 176.600 -0.929 0.000 0.944 575 K CA -0.462 55.323 56.287 -0.838 0.000 0.829 575 K CB 1.379 33.154 32.500 -1.207 0.000 1.125 575 K HN 0.788 nan 8.250 nan 0.000 0.430 576 H N 2.827 121.774 119.070 -0.206 0.000 2.854 576 H HA 0.277 4.841 4.556 0.013 0.000 0.275 576 H C -0.416 174.917 175.328 0.009 0.000 1.198 576 H CA -0.474 55.537 56.048 -0.061 0.000 1.489 576 H CB 0.782 30.522 29.762 -0.038 0.000 1.519 576 H HN 0.216 nan 8.280 nan 0.000 0.503 577 L N 3.349 124.668 121.223 0.159 0.000 2.281 577 L HA 0.327 4.675 4.340 0.013 0.000 0.285 577 L C 0.793 177.755 176.870 0.154 0.000 1.074 577 L CA -0.470 54.463 54.840 0.157 0.000 0.817 577 L CB 0.889 43.061 42.059 0.188 0.000 1.168 577 L HN 0.318 nan 8.230 nan 0.000 0.434 578 R N 4.237 124.811 120.500 0.124 0.000 2.449 578 R HA 0.311 4.658 4.340 0.013 0.000 0.296 578 R C -0.807 175.567 176.300 0.124 0.000 1.047 578 R CA -0.095 56.074 56.100 0.115 0.000 1.018 578 R CB 0.381 30.733 30.300 0.088 0.000 0.962 578 R HN 0.502 nan 8.270 nan 0.000 0.428 579 L N 2.673 123.974 121.223 0.130 0.000 2.277 579 L HA 0.265 4.613 4.340 0.013 0.000 0.284 579 L C -0.233 176.706 176.870 0.115 0.000 1.028 579 L CA -0.432 54.485 54.840 0.129 0.000 0.835 579 L CB 1.622 43.763 42.059 0.135 0.000 1.215 579 L HN 0.583 nan 8.230 nan 0.000 0.425 580 S N 4.854 120.618 115.700 0.107 0.000 2.474 580 S HA 0.555 5.032 4.470 0.013 0.000 0.276 580 S C -0.023 174.634 174.600 0.095 0.000 1.227 580 S CA -0.441 57.815 58.200 0.094 0.000 1.050 580 S CB 0.494 63.746 63.200 0.087 0.000 0.939 580 S HN 0.347 nan 8.310 nan 0.000 0.490 581 L N 3.624 124.899 121.223 0.086 0.000 2.330 581 L HA 0.598 4.946 4.340 0.013 0.000 0.271 581 L C 0.077 176.989 176.870 0.071 0.000 1.013 581 L CA -1.123 53.764 54.840 0.078 0.000 0.816 581 L CB 1.271 43.375 42.059 0.076 0.000 1.287 581 L HN 0.556 nan 8.230 nan 0.000 0.435 582 N N 0.743 119.485 118.700 0.070 0.000 2.592 582 N HA 0.458 5.206 4.740 0.013 0.000 0.292 582 N C 0.464 176.004 175.510 0.049 0.000 1.260 582 N CA -0.367 52.719 53.050 0.061 0.000 0.910 582 N CB 0.967 39.496 38.487 0.070 0.000 1.257 582 N HN 0.579 nan 8.380 nan 0.000 0.569 583 A N -0.225 122.619 122.820 0.041 0.000 1.940 583 A HA -0.033 4.295 4.320 0.013 0.000 0.219 583 A C 1.972 179.575 177.584 0.031 0.000 1.176 583 A CA 2.191 54.248 52.037 0.033 0.000 0.631 583 A CB -1.537 17.479 19.000 0.028 0.000 0.814 583 A HN 0.880 nan 8.150 nan 0.000 0.446 584 A N -2.128 120.713 122.820 0.035 0.000 2.209 584 A HA 0.353 4.681 4.320 0.013 0.000 0.212 584 A C 1.975 179.576 177.584 0.029 0.000 1.158 584 A CA 1.425 53.481 52.037 0.032 0.000 0.742 584 A CB -0.899 18.124 19.000 0.038 0.000 0.790 584 A HN 1.939 nan 8.150 nan 0.000 0.472 585 G N -1.761 107.058 108.800 0.032 0.000 2.176 585 G HA2 -0.248 3.720 3.960 0.013 0.000 0.232 585 G HA3 -0.248 3.720 3.960 0.013 0.000 0.232 585 G C 0.155 175.067 174.900 0.020 0.000 0.986 585 G CA 0.222 45.338 45.100 0.027 0.000 0.643 585 G HN 0.620 nan 8.290 nan 0.000 0.522 586 Q N -0.348 119.464 119.800 0.019 0.000 2.395 586 Q HA 0.449 4.796 4.340 0.013 0.000 0.271 586 Q C 0.249 176.239 176.000 -0.017 0.000 1.026 586 Q CA 0.605 56.389 55.803 -0.033 0.000 0.900 586 Q CB 1.414 30.149 28.738 -0.005 0.000 1.266 586 Q HN 0.492 nan 8.270 nan 0.000 0.430 587 C N 1.181 120.439 119.300 -0.070 0.000 2.455 587 C HA 0.867 5.335 4.460 0.013 0.000 0.320 587 C C -0.489 174.538 174.990 0.062 0.000 1.226 587 C CA -0.263 58.767 59.018 0.022 0.000 1.569 587 C CB 0.590 28.345 27.740 0.025 0.000 2.200 587 C HN 0.899 nan 8.230 nan 0.000 0.491 588 R N 3.236 123.813 120.500 0.128 0.000 2.534 588 R HA 0.876 5.224 4.340 0.013 0.000 0.301 588 R C -1.467 174.938 176.300 0.174 0.000 0.961 588 R CA -0.234 55.964 56.100 0.164 0.000 0.871 588 R CB 1.307 31.710 30.300 0.173 0.000 1.170 588 R HN 1.479 nan 8.270 nan 0.000 0.446 589 V N 4.089 124.135 119.914 0.220 0.000 2.525 589 V HA 0.444 4.571 4.120 0.013 0.000 0.299 589 V C 0.033 176.244 176.094 0.196 0.000 1.034 589 V CA 0.047 62.487 62.300 0.233 0.000 0.863 589 V CB 1.424 33.461 31.823 0.356 0.000 0.999 589 V HN 1.139 nan 8.190 nan 0.000 0.423 590 Q N 3.643 123.520 119.800 0.129 0.000 1.980 590 Q HA -0.340 4.008 4.340 0.013 0.000 0.328 590 Q C 0.881 176.922 176.000 0.067 0.000 1.949 590 Q CA 2.895 58.750 55.803 0.087 0.000 0.868 590 Q CB -1.291 27.499 28.738 0.088 0.000 1.785 590 Q HN 1.924 nan 8.270 nan 0.000 0.713 591 H N -0.266 118.843 119.070 0.064 0.000 2.885 591 H HA 0.720 5.284 4.556 0.013 0.000 0.237 591 H C 0.116 175.438 175.328 -0.011 0.000 1.229 591 H CA 0.400 56.462 56.048 0.023 0.000 0.947 591 H CB 0.052 29.820 29.762 0.011 0.000 2.223 591 H HN 0.141 nan 8.280 nan 0.000 0.628 592 L N 0.677 121.893 121.223 -0.011 0.000 2.362 592 L HA 0.543 4.890 4.340 0.013 0.000 0.271 592 L C -0.601 176.100 176.870 -0.282 0.000 1.002 592 L CA -1.433 53.288 54.840 -0.197 0.000 0.818 592 L CB 2.455 44.385 42.059 -0.215 0.000 1.298 592 L HN 0.518 nan 8.230 nan 0.000 0.420 593 H N 1.577 120.285 119.070 -0.603 0.000 2.481 593 H HA 0.652 5.215 4.556 0.012 0.000 0.333 593 H C -1.508 173.362 175.328 -0.763 0.000 1.066 593 H CA -0.307 55.454 56.048 -0.478 0.000 1.209 593 H CB 1.005 30.604 29.762 -0.272 0.000 1.445 593 H HN 0.233 nan 8.280 nan 0.000 0.488 594 F N 1.433 121.027 119.950 -0.593 0.000 2.593 594 F HA 0.384 4.918 4.527 0.011 0.000 0.320 594 F C 1.437 176.942 175.800 -0.492 0.000 1.060 594 F CA -0.297 57.423 58.000 -0.467 0.000 0.940 594 F CB 1.491 40.264 39.000 -0.380 0.000 1.268 594 F HN 0.662 nan 8.300 nan 0.000 0.475 595 Q N 0.247 119.998 119.800 -0.081 0.000 2.435 595 Q HA 0.381 4.728 4.340 0.013 0.000 0.207 595 Q C 0.367 176.352 176.000 -0.026 0.000 0.956 595 Q CA 1.123 56.886 55.803 -0.068 0.000 0.917 595 Q CB -0.418 28.316 28.738 -0.007 0.000 0.997 595 Q HN 0.738 nan 8.270 nan 0.000 0.497 596 S N -3.433 112.260 115.700 -0.012 0.000 2.643 596 S HA 0.491 4.969 4.470 0.013 0.000 0.266 596 S C 0.471 175.034 174.600 -0.060 0.000 1.130 596 S CA -0.104 58.094 58.200 -0.003 0.000 0.817 596 S CB -0.048 63.180 63.200 0.047 0.000 1.107 596 S HN 0.229 nan 8.310 nan 0.000 0.471 597 I N 0.312 120.857 120.570 -0.043 0.000 2.315 597 I HA -0.024 4.154 4.170 0.013 0.000 0.248 597 I C 2.173 178.121 176.117 -0.282 0.000 1.117 597 I CA 1.404 62.626 61.300 -0.130 0.000 1.404 597 I CB -0.363 37.644 38.000 0.011 0.000 1.071 597 I HN 0.677 nan 8.210 nan 0.000 0.419 598 F N 2.285 122.067 119.950 -0.280 0.000 2.134 598 F HA -0.271 4.263 4.527 0.012 0.000 0.299 598 F C 2.079 177.679 175.800 -0.333 0.000 1.097 598 F CA 1.840 59.643 58.000 -0.329 0.000 1.264 598 F CB -0.262 38.643 39.000 -0.160 0.000 1.001 598 F HN 0.082 nan 8.300 nan 0.000 0.479 599 D N 0.005 120.267 120.400 -0.229 0.000 2.144 599 D HA -0.200 4.448 4.640 0.013 0.000 0.200 599 D C 2.428 178.315 176.300 -0.688 0.000 0.978 599 D CA 1.168 54.982 54.000 -0.310 0.000 0.833 599 D CB -0.470 40.296 40.800 -0.057 0.000 0.961 599 D HN 0.295 nan 8.370 nan 0.000 0.470 600 M N 0.526 119.544 119.600 -0.969 0.000 2.080 600 M HA -0.147 4.340 4.480 0.013 0.000 0.260 600 M C 2.023 177.566 176.300 -1.262 0.000 1.068 600 M CA 1.245 55.485 55.300 -1.767 0.000 1.109 600 M CB -0.494 31.369 32.600 -1.228 0.000 1.342 600 M HN 0.005 nan 8.290 nan 0.000 0.405 601 L N 0.004 120.682 121.223 -0.907 0.000 2.017 601 L HA -0.218 4.130 4.340 0.013 0.000 0.208 601 L C 2.513 178.972 176.870 -0.686 0.000 1.073 601 L CA 1.213 55.569 54.840 -0.807 0.000 0.745 601 L CB -0.982 40.520 42.059 -0.928 0.000 0.894 601 L HN 0.262 nan 8.230 nan 0.000 0.432 602 E N -0.530 119.229 120.200 -0.735 0.000 2.160 602 E HA -0.273 4.085 4.350 0.013 0.000 0.195 602 E C 1.999 178.409 176.600 -0.317 0.000 0.991 602 E CA 1.438 57.527 56.400 -0.518 0.000 0.810 602 E CB -0.286 29.094 29.700 -0.535 0.000 0.742 602 E HN 0.564 nan 8.360 nan 0.000 0.466 603 H N -0.490 118.285 119.070 -0.490 0.000 2.299 603 H HA -0.006 4.558 4.556 0.013 0.000 0.302 603 H C 1.660 176.901 175.328 -0.145 0.000 1.078 603 H CA 1.512 57.373 56.048 -0.313 0.000 1.323 603 H CB -0.355 29.085 29.762 -0.537 0.000 1.381 603 H HN 0.100 nan 8.280 nan 0.000 0.498 604 F N -0.360 119.466 119.950 -0.207 0.000 2.771 604 F HA 0.017 4.552 4.527 0.012 0.000 0.299 604 F C 2.274 177.892 175.800 -0.304 0.000 1.177 604 F CA -0.010 57.836 58.000 -0.258 0.000 1.450 604 F CB 0.111 38.888 39.000 -0.373 0.000 1.114 604 F HN 0.102 nan 8.300 nan 0.000 0.587 605 R N -0.041 120.375 120.500 -0.140 0.000 2.246 605 R HA -0.030 4.318 4.340 0.013 0.000 0.199 605 R C 1.677 177.897 176.300 -0.133 0.000 0.984 605 R CA 0.903 56.913 56.100 -0.149 0.000 1.015 605 R CB 0.305 30.508 30.300 -0.162 0.000 0.930 605 R HN 0.323 nan 8.270 nan 0.000 0.475 606 V N -4.215 115.596 119.914 -0.171 0.000 3.562 606 V HA 0.296 4.424 4.120 0.013 0.000 0.270 606 V C -0.174 175.652 176.094 -0.446 0.000 1.418 606 V CA -0.281 61.848 62.300 -0.284 0.000 1.033 606 V CB 0.222 31.846 31.823 -0.331 0.000 0.820 606 V HN 0.004 nan 8.190 nan 0.000 0.441 607 H N 2.966 121.917 119.070 -0.198 0.000 2.495 607 H HA 0.654 5.218 4.556 0.013 0.000 0.348 607 H C -2.804 172.517 175.328 -0.011 0.000 1.113 607 H CA -1.998 53.965 56.048 -0.141 0.000 1.195 607 H CB 1.794 31.358 29.762 -0.331 0.000 1.521 607 H HN 0.160 nan 8.280 nan 0.000 0.509 608 P HA -0.004 nan 4.420 nan 0.000 0.268 608 P C -0.184 177.086 177.300 -0.049 0.000 1.205 608 P CA 0.219 63.325 63.100 0.011 0.000 0.771 608 P CB 1.091 32.808 31.700 0.029 0.000 0.858 609 I N 5.080 125.481 120.570 -0.281 0.000 2.471 609 I HA 0.120 4.298 4.170 0.013 0.000 0.286 609 I C -0.757 175.195 176.117 -0.276 0.000 1.079 609 I CA -1.760 59.192 61.300 -0.580 0.000 1.398 609 I CB 0.200 37.694 38.000 -0.843 0.000 1.403 609 I HN 0.323 nan 8.210 nan 0.000 0.530 619 V N 1.439 121.486 119.914 0.221 0.000 2.924 619 V HA 0.831 4.958 4.120 0.013 0.000 0.300 619 V C -0.944 175.109 176.094 -0.069 0.000 1.227 619 V CA -0.024 62.370 62.300 0.157 0.000 0.954 619 V CB 1.688 33.649 31.823 0.230 0.000 1.055 619 V HN 1.652 nan 8.190 nan 0.000 0.429 620 V N 4.154 124.008 119.914 -0.100 0.000 2.914 620 V HA 0.678 4.806 4.120 0.013 0.000 0.314 620 V C -0.327 175.653 176.094 -0.191 0.000 1.084 620 V CA -1.155 61.055 62.300 -0.151 0.000 0.963 620 V CB 1.993 33.765 31.823 -0.085 0.000 1.025 620 V HN 0.817 nan 8.190 nan 0.000 0.432 621 L N 2.683 123.758 121.223 -0.247 0.000 2.462 621 L HA 0.213 4.560 4.340 0.013 0.000 0.272 621 L C 1.067 177.937 176.870 0.000 0.000 1.166 621 L CA 0.026 54.730 54.840 -0.226 0.000 0.880 621 L CB 1.105 42.791 42.059 -0.621 0.000 1.142 621 L HN 0.667 nan 8.230 nan 0.000 0.473 622 V N 1.577 121.571 119.914 0.132 0.000 2.484 622 V HA 0.069 4.197 4.120 0.013 0.000 0.236 622 V C 0.732 176.924 176.094 0.163 0.000 1.062 622 V CA 1.082 63.450 62.300 0.112 0.000 1.081 622 V CB 0.738 32.602 31.823 0.069 0.000 0.751 622 V HN 0.910 nan 8.190 nan 0.000 0.484 623 S N -0.243 115.559 115.700 0.170 0.000 2.550 623 S HA 0.659 5.137 4.470 0.013 0.000 0.270 623 S C -1.115 173.317 174.600 -0.279 0.000 1.145 623 S CA -0.764 57.423 58.200 -0.022 0.000 0.852 623 S CB 1.748 64.870 63.200 -0.129 0.000 1.119 623 S HN 0.415 nan 8.310 nan 0.000 0.465 624 Y N -0.258 119.775 120.300 -0.444 0.000 2.403 624 Y HA 0.818 5.377 4.550 0.016 0.000 0.323 624 Y C -0.586 175.168 175.900 -0.245 0.000 1.226 624 Y CA -1.664 55.977 58.100 -0.765 0.000 1.235 624 Y CB 0.377 38.412 38.460 -0.708 0.000 1.248 624 Y HN 0.475 nan 8.280 nan 0.000 0.489 625 V N 5.053 125.023 119.914 0.092 0.000 2.406 625 V HA 0.268 4.396 4.120 0.013 0.000 0.272 625 V C -2.014 174.344 176.094 0.440 0.000 1.043 625 V CA -2.001 60.410 62.300 0.185 0.000 0.915 625 V CB 0.693 32.591 31.823 0.125 0.000 0.988 625 V HN 0.701 nan 8.190 nan 0.000 0.466 626 P HA 0.121 nan 4.420 nan 0.000 0.268 626 P C 0.054 177.372 177.300 0.029 0.000 1.204 626 P CA 0.107 63.362 63.100 0.257 0.000 0.768 626 P CB 0.820 32.632 31.700 0.187 0.000 0.842 627 S N 0.000 115.532 115.700 -0.281 0.000 2.498 627 S HA 0.000 4.478 4.470 0.013 0.000 0.327 627 S CA 0.000 57.845 58.200 -0.591 0.000 1.107 627 S CB 0.000 62.832 63.200 -0.613 0.000 0.593 627 S HN 0.000 nan 8.310 nan 0.000 0.517