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 1x79_1_C DATA FIRST_RESID 553 DATA SEQUENCE TRDQVKKLQL MLRQANDQLE KTMKDKQELE DFIKQSSEDS SHQISALVLR DATA SEQUENCE AQASEILLEE LQQGLSQAKR DVQEQMAVLM QSREQVSE 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 553 T HA 0.000 nan 4.350 nan 0.000 0.228 553 T C 0.000 174.700 174.700 -0.000 0.000 1.109 553 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 553 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 554 R N 1.004 121.504 120.500 -0.000 0.000 2.062 554 R HA 0.198 4.538 4.340 -0.000 0.000 0.218 554 R C 1.801 178.101 176.300 -0.000 0.000 1.161 554 R CA 2.093 58.193 56.100 -0.000 0.000 0.994 554 R CB -1.301 28.999 30.300 -0.000 0.000 0.888 554 R HN 0.699 nan 8.270 nan 0.000 0.442 555 D N 1.201 121.601 120.400 -0.000 0.000 2.248 555 D HA -0.290 4.350 4.640 -0.000 0.000 0.191 555 D C 1.716 178.016 176.300 -0.000 0.000 1.013 555 D CA 1.639 55.639 54.000 -0.000 0.000 0.883 555 D CB -0.243 40.557 40.800 -0.000 0.000 0.915 555 D HN 0.455 nan 8.370 nan 0.000 0.448 556 Q N 0.276 120.076 119.800 -0.000 0.000 1.998 556 Q HA -0.169 4.171 4.340 -0.000 0.000 0.209 556 Q C 2.630 178.630 176.000 -0.000 0.000 1.002 556 Q CA 1.493 57.296 55.803 -0.000 0.000 0.858 556 Q CB -0.538 28.200 28.738 -0.000 0.000 0.932 556 Q HN 0.243 nan 8.270 nan 0.000 0.416 557 V N 1.295 121.209 119.914 -0.000 0.000 2.255 557 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 557 V C 2.415 178.509 176.094 -0.000 0.000 1.051 557 V CA 2.139 64.439 62.300 -0.000 0.000 1.018 557 V CB -0.602 31.221 31.823 -0.000 0.000 0.641 557 V HN 0.378 nan 8.190 nan 0.000 0.445 558 K N -0.079 120.320 120.400 -0.000 0.000 2.063 558 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 558 K C 2.318 178.918 176.600 -0.000 0.000 1.048 558 K CA 1.966 58.253 56.287 -0.000 0.000 0.928 558 K CB -0.157 32.343 32.500 -0.000 0.000 0.713 558 K HN 0.365 nan 8.250 nan 0.000 0.442 559 K N 0.559 120.959 120.400 -0.000 0.000 2.057 559 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 559 K C 2.130 178.730 176.600 -0.000 0.000 1.050 559 K CA 1.140 57.427 56.287 -0.000 0.000 0.935 559 K CB -0.025 32.475 32.500 -0.000 0.000 0.715 559 K HN 0.107 nan 8.250 nan 0.000 0.439 560 L N 0.782 122.005 121.223 -0.000 0.000 2.046 560 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 560 L C 2.588 179.458 176.870 -0.000 0.000 1.077 560 L CA 1.300 56.140 54.840 -0.000 0.000 0.747 560 L CB -0.354 41.705 42.059 -0.000 0.000 0.896 560 L HN 0.290 nan 8.230 nan 0.000 0.432 561 Q N -0.136 119.664 119.800 -0.000 0.000 2.096 561 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 561 Q C 2.348 178.348 176.000 -0.000 0.000 0.982 561 Q CA 1.463 57.266 55.803 -0.000 0.000 0.850 561 Q CB -0.201 28.537 28.738 -0.000 0.000 0.901 561 Q HN 0.527 nan 8.270 nan 0.000 0.422 562 L N -0.345 120.878 121.223 -0.000 0.000 2.141 562 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 562 L C 2.446 179.316 176.870 -0.000 0.000 1.094 562 L CA 0.796 55.636 54.840 -0.000 0.000 0.763 562 L CB -0.306 41.752 42.059 -0.000 0.000 0.908 562 L HN 0.340 nan 8.230 nan 0.000 0.437 563 M N -0.669 118.931 119.600 -0.000 0.000 2.132 563 M HA -0.232 4.248 4.480 -0.000 0.000 0.263 563 M C 2.326 178.626 176.300 -0.000 0.000 1.065 563 M CA 1.676 56.976 55.300 -0.000 0.000 1.122 563 M CB -0.140 32.460 32.600 -0.000 0.000 1.365 563 M HN 0.270 nan 8.290 nan 0.000 0.411 564 L N -0.350 120.873 121.223 -0.000 0.000 2.093 564 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 564 L C 2.566 179.436 176.870 -0.000 0.000 1.085 564 L CA 1.355 56.195 54.840 -0.000 0.000 0.755 564 L CB -0.385 41.674 42.059 -0.000 0.000 0.904 564 L HN 0.252 nan 8.230 nan 0.000 0.435 565 R N -0.131 120.369 120.500 -0.000 0.000 2.092 565 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 565 R C 2.220 178.520 176.300 -0.001 0.000 1.119 565 R CA 1.310 57.410 56.100 -0.000 0.000 0.970 565 R CB -0.349 29.950 30.300 -0.000 0.000 0.864 565 R HN 0.329 nan 8.270 nan 0.000 0.440 566 Q N 0.230 120.029 119.800 -0.001 0.000 2.061 566 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 566 Q C 2.098 178.097 176.000 -0.001 0.000 0.984 566 Q CA 2.018 57.820 55.803 -0.001 0.000 0.846 566 Q CB -0.725 28.013 28.738 -0.001 0.000 0.902 566 Q HN 0.450 nan 8.270 nan 0.000 0.421 567 A N 1.300 124.119 122.820 -0.001 0.000 1.883 567 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 567 A C 2.037 179.621 177.584 -0.001 0.000 1.186 567 A CA 1.945 53.982 52.037 -0.001 0.000 0.624 567 A CB -0.831 18.169 19.000 -0.000 0.000 0.822 567 A HN 0.430 nan 8.150 nan 0.000 0.444 568 N N 0.102 118.801 118.700 -0.000 0.000 2.120 568 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 568 N C 1.155 176.664 175.510 -0.000 0.000 1.024 568 N CA 1.697 54.747 53.050 -0.000 0.000 0.852 568 N CB -0.291 38.196 38.487 0.000 0.000 1.003 568 N HN 0.407 nan 8.380 nan 0.000 0.424 569 D N -0.301 120.098 120.400 -0.001 0.000 2.149 569 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 569 D C 1.775 178.074 176.300 -0.001 0.000 0.990 569 D CA 0.912 54.912 54.000 -0.001 0.000 0.839 569 D CB -0.237 40.562 40.800 -0.001 0.000 0.948 569 D HN 0.344 nan 8.370 nan 0.000 0.460 570 Q N 0.219 120.018 119.800 -0.001 0.000 2.062 570 Q HA 0.055 4.395 4.340 -0.000 0.000 0.196 570 Q C 2.236 178.236 176.000 -0.001 0.000 0.967 570 Q CA 0.506 56.308 55.803 -0.002 0.000 0.832 570 Q CB -0.451 28.286 28.738 -0.002 0.000 0.899 570 Q HN 0.244 nan 8.270 nan 0.000 0.442 571 L N 0.500 121.723 121.223 -0.001 0.000 2.021 571 L HA -0.298 4.042 4.340 -0.000 0.000 0.215 571 L C 2.028 178.898 176.870 -0.000 0.000 1.074 571 L CA 1.908 56.748 54.840 -0.000 0.000 0.760 571 L CB -0.280 41.780 42.059 0.000 0.000 0.889 571 L HN 0.424 nan 8.230 nan 0.000 0.433 572 E N -0.751 119.449 120.200 -0.000 0.000 2.072 572 E HA -0.241 4.109 4.350 -0.000 0.000 0.190 572 E C 2.129 178.729 176.600 -0.000 0.000 0.982 572 E CA 0.636 57.036 56.400 0.000 0.000 0.803 572 E CB -0.089 29.611 29.700 0.000 0.000 0.755 572 E HN 0.279 nan 8.360 nan 0.000 0.453 573 K N 1.007 121.406 120.400 -0.001 0.000 2.032 573 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 573 K C 2.030 178.628 176.600 -0.003 0.000 1.048 573 K CA 1.568 57.853 56.287 -0.003 0.000 0.927 573 K CB -0.335 32.163 32.500 -0.004 0.000 0.712 573 K HN 0.057 nan 8.250 nan 0.000 0.441 574 T N 1.320 115.872 114.554 -0.002 0.000 2.867 574 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 574 T C 1.959 176.658 174.700 -0.000 0.000 1.057 574 T CA 1.252 63.351 62.100 -0.002 0.000 1.136 574 T CB -0.019 68.848 68.868 -0.002 0.000 0.874 574 T HN 0.233 nan 8.240 nan 0.000 0.466 575 M N 0.529 120.130 119.600 0.001 0.000 2.200 575 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 575 M C 2.428 178.731 176.300 0.004 0.000 1.066 575 M CA 1.256 56.558 55.300 0.003 0.000 1.127 575 M CB -0.209 32.393 32.600 0.003 0.000 1.379 575 M HN 0.092 nan 8.290 nan 0.000 0.420 576 K N 0.597 120.999 120.400 0.003 0.000 2.026 576 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 576 K C 1.291 177.893 176.600 0.003 0.000 1.048 576 K CA 1.826 58.115 56.287 0.003 0.000 0.929 576 K CB -0.022 32.479 32.500 0.001 0.000 0.713 576 K HN 0.185 nan 8.250 nan 0.000 0.439 577 D N 0.677 121.076 120.400 -0.002 0.000 2.123 577 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 577 D C 1.790 178.089 176.300 -0.001 0.000 0.992 577 D CA 1.264 55.260 54.000 -0.006 0.000 0.833 577 D CB -0.093 40.700 40.800 -0.011 0.000 0.954 577 D HN 0.324 nan 8.370 nan 0.000 0.455 578 K N 0.493 120.895 120.400 0.004 0.000 2.057 578 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 578 K C 2.112 178.723 176.600 0.020 0.000 1.049 578 K CA 1.314 57.607 56.287 0.011 0.000 0.931 578 K CB -0.014 32.492 32.500 0.010 0.000 0.714 578 K HN -0.103 nan 8.250 nan 0.000 0.440 579 Q N 1.264 121.074 119.800 0.018 0.000 2.096 579 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 579 Q C 1.644 177.665 176.000 0.035 0.000 0.982 579 Q CA 2.180 57.998 55.803 0.024 0.000 0.850 579 Q CB -0.062 28.687 28.738 0.018 0.000 0.901 579 Q HN 0.463 nan 8.270 nan 0.000 0.422 580 E N -0.481 119.737 120.200 0.030 0.000 2.051 580 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 580 E C 1.945 178.589 176.600 0.073 0.000 0.991 580 E CA 1.458 57.882 56.400 0.040 0.000 0.799 580 E CB -0.162 29.546 29.700 0.013 0.000 0.748 580 E HN 0.387 nan 8.360 nan 0.000 0.449 581 L N 0.649 121.903 121.223 0.051 0.000 2.046 581 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 581 L C 2.294 179.252 176.870 0.146 0.000 1.077 581 L CA 1.245 56.136 54.840 0.085 0.000 0.747 581 L CB -0.376 41.706 42.059 0.039 0.000 0.896 581 L HN 0.159 nan 8.230 nan 0.000 0.432 582 E N -0.077 120.177 120.200 0.091 0.000 2.106 582 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 582 E C 1.695 178.344 176.600 0.082 0.000 0.984 582 E CA 1.108 57.554 56.400 0.077 0.000 0.806 582 E CB 0.003 29.731 29.700 0.046 0.000 0.750 582 E HN 0.471 nan 8.360 nan 0.000 0.458 583 D N 0.299 120.755 120.400 0.093 0.000 2.097 583 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 583 D C 1.644 178.006 176.300 0.103 0.000 0.984 583 D CA 0.646 54.694 54.000 0.079 0.000 0.826 583 D CB -0.401 40.445 40.800 0.076 0.000 0.973 583 D HN 0.068 nan 8.370 nan 0.000 0.460 584 F N 1.826 121.777 119.950 0.002 0.000 2.043 584 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 584 F C 2.241 178.043 175.800 0.003 0.000 1.121 584 F CA 1.368 59.370 58.000 0.002 0.000 1.199 584 F CB -0.477 38.525 39.000 0.002 0.000 0.968 584 F HN -0.124 nan 8.300 nan 0.000 0.478 585 I N 0.118 120.742 120.570 0.090 0.000 2.300 585 I HA -0.371 3.799 4.170 -0.000 0.000 0.252 585 I C 2.482 178.530 176.117 -0.115 0.000 1.119 585 I CA 1.918 63.197 61.300 -0.036 0.000 1.384 585 I CB -0.538 37.503 38.000 0.068 0.000 1.062 585 I HN 0.235 nan 8.210 nan 0.000 0.426 586 K N 0.396 120.754 120.400 -0.070 0.000 2.067 586 K HA -0.206 4.114 4.320 -0.000 0.000 0.203 586 K C 2.234 178.775 176.600 -0.098 0.000 1.048 586 K CA 0.949 57.199 56.287 -0.062 0.000 0.954 586 K CB 0.012 32.498 32.500 -0.023 0.000 0.737 586 K HN -0.002 nan 8.250 nan 0.000 0.444 587 Q N 0.801 120.526 119.800 -0.124 0.000 2.061 587 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 587 Q C 2.000 177.887 176.000 -0.188 0.000 0.984 587 Q CA 2.522 58.246 55.803 -0.131 0.000 0.846 587 Q CB -0.366 28.302 28.738 -0.117 0.000 0.902 587 Q HN 0.402 nan 8.270 nan 0.000 0.421 588 S N -1.427 114.068 115.700 -0.343 0.000 2.387 588 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 588 S C 2.161 176.642 174.600 -0.198 0.000 1.026 588 S CA 1.274 59.264 58.200 -0.350 0.000 0.972 588 S CB -0.703 62.104 63.200 -0.656 0.000 0.814 588 S HN 0.356 nan 8.310 nan 0.000 0.477 589 S N 1.503 117.098 115.700 -0.175 0.000 2.383 589 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 589 S C 1.851 176.415 174.600 -0.060 0.000 1.030 589 S CA 1.511 59.653 58.200 -0.095 0.000 1.002 589 S CB -0.553 62.603 63.200 -0.073 0.000 0.829 589 S HN 0.745 nan 8.310 nan 0.000 0.467 590 E N 0.257 120.421 120.200 -0.061 0.000 2.112 590 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 590 E C 1.684 178.279 176.600 -0.008 0.000 0.979 590 E CA 1.071 57.454 56.400 -0.030 0.000 0.814 590 E CB -0.170 29.510 29.700 -0.033 0.000 0.762 590 E HN 0.496 nan 8.360 nan 0.000 0.460 591 D N 0.633 121.016 120.400 -0.027 0.000 2.149 591 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 591 D C 1.990 178.313 176.300 0.037 0.000 0.990 591 D CA 0.944 54.949 54.000 0.009 0.000 0.839 591 D CB -0.203 40.582 40.800 -0.025 0.000 0.948 591 D HN -0.035 nan 8.370 nan 0.000 0.460 592 S N 0.058 115.755 115.700 -0.005 0.000 2.355 592 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 592 S C 2.202 176.804 174.600 0.003 0.000 1.031 592 S CA 0.853 59.049 58.200 -0.007 0.000 0.993 592 S CB -0.136 63.049 63.200 -0.026 0.000 0.859 592 S HN 0.168 nan 8.310 nan 0.000 0.453 593 S N 0.718 116.424 115.700 0.010 0.000 2.377 593 S HA -0.263 4.207 4.470 -0.000 0.000 0.224 593 S C 1.760 176.381 174.600 0.035 0.000 1.042 593 S CA 2.021 60.230 58.200 0.016 0.000 1.086 593 S CB -0.730 62.483 63.200 0.021 0.000 0.995 593 S HN 0.715 nan 8.310 nan 0.000 0.428 594 H N 1.092 120.149 119.070 -0.022 0.000 2.292 594 H HA -0.185 4.371 4.556 0.000 0.000 0.292 594 H C 2.286 177.604 175.328 -0.016 0.000 1.100 594 H CA 2.529 58.566 56.048 -0.018 0.000 1.238 594 H CB -0.615 29.136 29.762 -0.019 0.000 1.355 594 H HN 0.300 nan 8.280 nan 0.000 0.484 595 Q N -0.170 119.563 119.800 -0.112 0.000 2.020 595 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 595 Q C 2.331 178.249 176.000 -0.138 0.000 0.982 595 Q CA 1.921 57.624 55.803 -0.165 0.000 0.838 595 Q CB -0.250 28.461 28.738 -0.046 0.000 0.899 595 Q HN 0.521 nan 8.270 nan 0.000 0.423 596 I N 0.154 120.677 120.570 -0.077 0.000 2.068 596 I HA -0.337 3.833 4.170 -0.000 0.000 0.238 596 I C 2.225 178.297 176.117 -0.075 0.000 1.046 596 I CA 1.735 62.999 61.300 -0.060 0.000 1.306 596 I CB -1.610 36.369 38.000 -0.035 0.000 1.023 596 I HN 0.184 nan 8.210 nan 0.000 0.399 597 S N 0.720 116.373 115.700 -0.078 0.000 2.380 597 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 597 S C 2.162 176.704 174.600 -0.098 0.000 1.043 597 S CA 1.640 59.797 58.200 -0.071 0.000 1.038 597 S CB -0.420 62.751 63.200 -0.048 0.000 0.872 597 S HN 0.608 nan 8.310 nan 0.000 0.456 598 A N 1.413 124.130 122.820 -0.172 0.000 1.855 598 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 598 A C 2.117 179.642 177.584 -0.097 0.000 1.191 598 A CA 1.241 53.184 52.037 -0.157 0.000 0.613 598 A CB -0.833 18.022 19.000 -0.241 0.000 0.829 598 A HN 0.454 nan 8.150 nan 0.000 0.442 599 L N -0.293 120.875 121.223 -0.092 0.000 2.051 599 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 599 L C 2.514 179.357 176.870 -0.044 0.000 1.076 599 L CA 1.419 56.224 54.840 -0.058 0.000 0.758 599 L CB -0.807 41.222 42.059 -0.051 0.000 0.890 599 L HN 0.257 nan 8.230 nan 0.000 0.433 600 V N -0.167 119.721 119.914 -0.044 0.000 2.343 600 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 600 V C 2.371 178.448 176.094 -0.028 0.000 1.051 600 V CA 1.705 63.986 62.300 -0.031 0.000 1.036 600 V CB -0.440 31.366 31.823 -0.028 0.000 0.654 600 V HN 0.342 nan 8.190 nan 0.000 0.451 601 L N 0.585 121.788 121.223 -0.034 0.000 1.994 601 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 601 L C 2.555 179.411 176.870 -0.023 0.000 1.071 601 L CA 2.230 57.055 54.840 -0.026 0.000 0.745 601 L CB -0.830 41.212 42.059 -0.029 0.000 0.892 601 L HN 0.182 nan 8.230 nan 0.000 0.431 602 R N -0.619 119.864 120.500 -0.028 0.000 2.105 602 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 602 R C 2.145 178.434 176.300 -0.018 0.000 1.135 602 R CA 1.452 57.539 56.100 -0.022 0.000 0.967 602 R CB -0.423 29.862 30.300 -0.025 0.000 0.861 602 R HN 0.589 nan 8.270 nan 0.000 0.442 603 A N 0.694 123.502 122.820 -0.019 0.000 1.902 603 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 603 A C 2.027 179.604 177.584 -0.013 0.000 1.181 603 A CA 1.516 53.544 52.037 -0.015 0.000 0.623 603 A CB -0.432 18.559 19.000 -0.016 0.000 0.818 603 A HN 0.507 nan 8.150 nan 0.000 0.443 604 Q N -0.587 119.205 119.800 -0.013 0.000 2.119 604 Q HA -0.012 4.328 4.340 -0.000 0.000 0.201 604 Q C 2.344 178.339 176.000 -0.009 0.000 0.972 604 Q CA 1.254 57.051 55.803 -0.010 0.000 0.847 604 Q CB -0.373 28.359 28.738 -0.010 0.000 0.903 604 Q HN 0.666 nan 8.270 nan 0.000 0.433 605 A N 0.582 123.396 122.820 -0.010 0.000 1.930 605 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 605 A C 2.267 179.846 177.584 -0.007 0.000 1.175 605 A CA 1.360 53.392 52.037 -0.008 0.000 0.627 605 A CB -0.492 18.503 19.000 -0.008 0.000 0.815 605 A HN 0.219 nan 8.150 nan 0.000 0.443 606 S N -0.620 115.075 115.700 -0.008 0.000 2.365 606 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 606 S C 1.994 176.590 174.600 -0.006 0.000 1.039 606 S CA 1.693 59.889 58.200 -0.007 0.000 1.033 606 S CB -0.285 62.910 63.200 -0.008 0.000 0.887 606 S HN 0.768 nan 8.310 nan 0.000 0.447 607 E N 0.713 120.909 120.200 -0.007 0.000 2.051 607 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 607 E C 1.966 178.564 176.600 -0.005 0.000 0.991 607 E CA 1.196 57.593 56.400 -0.006 0.000 0.799 607 E CB -0.231 29.465 29.700 -0.006 0.000 0.748 607 E HN 0.506 nan 8.360 nan 0.000 0.449 608 I N 1.233 121.800 120.570 -0.005 0.000 2.335 608 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 608 I C 2.580 178.695 176.117 -0.004 0.000 1.129 608 I CA 0.755 62.052 61.300 -0.004 0.000 1.402 608 I CB -0.220 37.778 38.000 -0.004 0.000 1.069 608 I HN 0.310 nan 8.210 nan 0.000 0.424 609 L N 0.385 121.605 121.223 -0.004 0.000 2.056 609 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 609 L C 2.484 179.352 176.870 -0.003 0.000 1.078 609 L CA 1.503 56.341 54.840 -0.004 0.000 0.749 609 L CB -0.092 41.965 42.059 -0.004 0.000 0.901 609 L HN 0.262 nan 8.230 nan 0.000 0.433 610 L N -0.321 120.899 121.223 -0.004 0.000 2.093 610 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 610 L C 2.588 179.456 176.870 -0.003 0.000 1.085 610 L CA 1.363 56.201 54.840 -0.003 0.000 0.755 610 L CB -0.620 41.437 42.059 -0.004 0.000 0.904 610 L HN 0.421 nan 8.230 nan 0.000 0.435 611 E N 0.973 121.171 120.200 -0.003 0.000 2.110 611 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 611 E C 1.769 178.367 176.600 -0.002 0.000 0.988 611 E CA 1.558 57.956 56.400 -0.003 0.000 0.804 611 E CB 0.035 29.734 29.700 -0.003 0.000 0.745 611 E HN 0.565 nan 8.360 nan 0.000 0.458 612 E N 0.624 120.823 120.200 -0.002 0.000 2.072 612 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 612 E C 2.365 178.964 176.600 -0.002 0.000 0.985 612 E CA 1.084 57.483 56.400 -0.002 0.000 0.801 612 E CB -0.068 29.631 29.700 -0.002 0.000 0.750 612 E HN 0.315 nan 8.360 nan 0.000 0.452 613 L N 0.919 122.141 121.223 -0.002 0.000 2.042 613 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 613 L C 2.580 179.449 176.870 -0.002 0.000 1.076 613 L CA 1.290 56.129 54.840 -0.002 0.000 0.749 613 L CB -0.477 41.580 42.059 -0.002 0.000 0.893 613 L HN 0.201 nan 8.230 nan 0.000 0.432 614 Q N -0.386 119.413 119.800 -0.002 0.000 2.096 614 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 614 Q C 2.290 178.289 176.000 -0.002 0.000 0.982 614 Q CA 1.633 57.435 55.803 -0.002 0.000 0.850 614 Q CB -0.112 28.625 28.738 -0.002 0.000 0.901 614 Q HN 0.582 nan 8.270 nan 0.000 0.422 615 Q N -0.735 119.064 119.800 -0.002 0.000 2.119 615 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 615 Q C 2.130 178.129 176.000 -0.001 0.000 0.972 615 Q CA 1.169 56.971 55.803 -0.001 0.000 0.847 615 Q CB -0.187 28.550 28.738 -0.001 0.000 0.903 615 Q HN 0.483 nan 8.270 nan 0.000 0.433 616 G N 0.844 109.643 108.800 -0.001 0.000 2.418 616 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 616 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 616 G C 1.391 176.290 174.900 -0.001 0.000 1.158 616 G CA 0.365 45.464 45.100 -0.001 0.000 0.771 616 G HN 0.177 nan 8.290 nan 0.000 0.545 617 L N 0.602 121.825 121.223 -0.001 0.000 2.083 617 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 617 L C 3.180 180.050 176.870 -0.001 0.000 1.083 617 L CA 1.222 56.061 54.840 -0.001 0.000 0.752 617 L CB -0.398 41.661 42.059 -0.001 0.000 0.899 617 L HN 0.222 nan 8.230 nan 0.000 0.433 618 S N -0.610 115.089 115.700 -0.001 0.000 2.368 618 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 618 S C 1.821 176.421 174.600 -0.001 0.000 1.030 618 S CA 1.420 59.619 58.200 -0.001 0.000 0.999 618 S CB -0.158 63.041 63.200 -0.001 0.000 0.844 618 S HN 0.355 nan 8.310 nan 0.000 0.459 619 Q N 1.604 121.403 119.800 -0.001 0.000 2.124 619 Q HA 0.039 4.379 4.340 -0.000 0.000 0.202 619 Q C 1.996 177.995 176.000 -0.001 0.000 0.977 619 Q CA 1.810 57.612 55.803 -0.001 0.000 0.850 619 Q CB -0.686 28.051 28.738 -0.001 0.000 0.901 619 Q HN 0.475 nan 8.270 nan 0.000 0.429 620 A N 0.297 123.116 122.820 -0.001 0.000 1.930 620 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 620 A C 2.070 179.654 177.584 -0.001 0.000 1.175 620 A CA 1.701 53.737 52.037 -0.001 0.000 0.627 620 A CB -0.564 18.436 19.000 -0.001 0.000 0.815 620 A HN 0.406 nan 8.150 nan 0.000 0.443 621 K N -0.393 120.006 120.400 -0.001 0.000 2.057 621 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 621 K C 2.303 178.903 176.600 -0.001 0.000 1.049 621 K CA 1.272 57.559 56.287 -0.001 0.000 0.931 621 K CB -0.175 32.325 32.500 -0.001 0.000 0.714 621 K HN 0.414 nan 8.250 nan 0.000 0.440 622 R N 0.646 121.146 120.500 -0.001 0.000 2.083 622 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 622 R C 1.917 178.216 176.300 -0.001 0.000 1.137 622 R CA 1.857 57.957 56.100 -0.001 0.000 0.951 622 R CB -0.479 29.821 30.300 -0.001 0.000 0.851 622 R HN 0.312 nan 8.270 nan 0.000 0.434 623 D N 0.254 120.654 120.400 -0.001 0.000 2.126 623 D HA -0.163 4.477 4.640 -0.000 0.000 0.190 623 D C 1.943 178.242 176.300 -0.000 0.000 1.001 623 D CA 1.111 55.111 54.000 -0.001 0.000 0.841 623 D CB -0.396 40.404 40.800 -0.001 0.000 0.949 623 D HN -0.015 nan 8.370 nan 0.000 0.446 624 V N 0.550 120.463 119.914 -0.001 0.000 2.343 624 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 624 V C 2.417 178.511 176.094 -0.000 0.000 1.051 624 V CA 1.776 64.075 62.300 -0.000 0.000 1.036 624 V CB -0.399 31.424 31.823 -0.001 0.000 0.654 624 V HN 0.260 nan 8.190 nan 0.000 0.451 625 Q N -0.567 119.232 119.800 -0.000 0.000 2.084 625 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 625 Q C 2.281 178.281 176.000 -0.000 0.000 0.978 625 Q CA 1.921 57.724 55.803 -0.000 0.000 0.844 625 Q CB -0.222 28.516 28.738 -0.000 0.000 0.898 625 Q HN 0.741 nan 8.270 nan 0.000 0.426 626 E N 1.077 121.277 120.200 -0.000 0.000 2.070 626 E HA -0.307 4.043 4.350 -0.000 0.000 0.197 626 E C 2.131 178.731 176.600 -0.000 0.000 1.004 626 E CA 1.451 57.850 56.400 -0.000 0.000 0.805 626 E CB 0.010 29.709 29.700 -0.000 0.000 0.744 626 E HN 0.334 nan 8.360 nan 0.000 0.451 627 Q N 0.041 119.840 119.800 -0.000 0.000 2.050 627 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 627 Q C 2.302 178.302 176.000 -0.000 0.000 0.980 627 Q CA 1.757 57.560 55.803 -0.000 0.000 0.840 627 Q CB -0.138 28.600 28.738 -0.000 0.000 0.898 627 Q HN 0.398 nan 8.270 nan 0.000 0.424 628 M N -0.115 119.485 119.600 -0.000 0.000 2.073 628 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 628 M C 2.139 178.439 176.300 -0.000 0.000 1.070 628 M CA 1.996 57.296 55.300 -0.000 0.000 1.103 628 M CB -0.267 32.332 32.600 -0.000 0.000 1.321 628 M HN 0.372 nan 8.290 nan 0.000 0.405 629 A N -0.593 122.227 122.820 -0.000 0.000 1.948 629 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 629 A C 2.118 179.701 177.584 -0.000 0.000 1.177 629 A CA 2.103 54.140 52.037 -0.000 0.000 0.636 629 A CB -1.406 17.594 19.000 -0.000 0.000 0.815 629 A HN 0.602 nan 8.150 nan 0.000 0.449 630 V N -0.811 119.103 119.914 -0.000 0.000 2.346 630 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 630 V C 2.153 178.246 176.094 -0.000 0.000 1.037 630 V CA 1.684 63.984 62.300 -0.000 0.000 1.029 630 V CB -0.787 31.036 31.823 -0.000 0.000 0.663 630 V HN 0.494 nan 8.190 nan 0.000 0.454 631 L N -0.316 120.907 121.223 -0.000 0.000 2.026 631 L HA -0.308 4.032 4.340 -0.000 0.000 0.231 631 L C 3.023 179.893 176.870 -0.000 0.000 1.095 631 L CA 2.908 57.748 54.840 -0.000 0.000 0.810 631 L CB -0.914 41.145 42.059 -0.000 0.000 0.909 631 L HN 0.341 nan 8.230 nan 0.000 0.444 632 M N -0.935 118.665 119.600 -0.000 0.000 2.106 632 M HA -0.272 4.208 4.480 -0.000 0.000 0.259 632 M C 2.226 178.526 176.300 -0.000 0.000 1.068 632 M CA 1.887 57.187 55.300 -0.000 0.000 1.100 632 M CB -1.130 31.470 32.600 -0.000 0.000 1.351 632 M HN 0.407 nan 8.290 nan 0.000 0.404 633 Q N 0.579 120.379 119.800 -0.000 0.000 1.985 633 Q HA -0.155 4.185 4.340 -0.000 0.000 0.207 633 Q C 1.944 177.944 176.000 -0.000 0.000 0.996 633 Q CA 2.214 58.017 55.803 -0.000 0.000 0.851 633 Q CB -0.400 28.338 28.738 -0.000 0.000 0.921 633 Q HN 0.660 nan 8.270 nan 0.000 0.418 634 S N 0.347 116.047 115.700 -0.000 0.000 2.660 634 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 634 S C 1.351 175.951 174.600 -0.000 0.000 0.966 634 S CA 0.230 58.430 58.200 -0.000 0.000 0.940 634 S CB 0.048 63.248 63.200 -0.000 0.000 0.773 634 S HN 0.195 nan 8.310 nan 0.000 0.535 635 R N 0.634 121.134 120.500 -0.000 0.000 2.359 635 R HA 0.182 4.522 4.340 -0.000 0.000 0.231 635 R C 0.428 176.728 176.300 -0.000 0.000 0.913 635 R CA 0.181 56.281 56.100 -0.000 0.000 1.075 635 R CB 0.094 30.394 30.300 -0.000 0.000 1.087 635 R HN 0.324 nan 8.270 nan 0.000 0.515 636 E N 0.003 120.202 120.200 -0.000 0.000 2.228 636 E HA -0.006 4.344 4.350 -0.000 0.000 0.197 636 E C 1.657 178.257 176.600 -0.000 0.000 0.909 636 E CA 0.296 56.696 56.400 -0.000 0.000 0.911 636 E CB 0.025 29.724 29.700 -0.000 0.000 0.887 636 E HN 0.187 nan 8.360 nan 0.000 0.481 637 Q N 1.048 120.848 119.800 -0.000 0.000 2.308 637 Q HA -0.111 4.229 4.340 -0.000 0.000 0.209 637 Q C 2.267 178.267 176.000 -0.000 0.000 0.985 637 Q CA 1.456 57.259 55.803 -0.000 0.000 0.881 637 Q CB -0.895 27.843 28.738 -0.000 0.000 0.917 637 Q HN 0.362 nan 8.270 nan 0.000 0.443 638 V N -3.256 116.658 119.914 -0.000 0.000 2.502 638 V HA 0.112 4.232 4.120 -0.000 0.000 0.234 638 V C 1.760 177.854 176.094 -0.000 0.000 1.072 638 V CA 0.921 63.221 62.300 -0.000 0.000 1.094 638 V CB -0.971 30.852 31.823 -0.000 0.000 0.761 638 V HN 0.044 nan 8.190 nan 0.000 0.489 639 S N 1.647 117.347 115.700 -0.000 0.000 2.711 639 S HA -0.006 4.464 4.470 -0.000 0.000 0.237 639 S C 0.766 175.366 174.600 -0.000 0.000 0.971 639 S CA 0.719 58.919 58.200 -0.000 0.000 0.964 639 S CB -1.326 61.874 63.200 -0.000 0.000 0.775 639 S HN 0.926 nan 8.310 nan 0.000 0.540 640 E N 0.000 120.200 120.200 -0.000 0.000 2.725 640 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 640 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 640 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 640 E HN 0.000 nan 8.360 nan 0.000 0.440