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 1ud0_1_B DATA FIRST_RESID 537 DATA SEQUENCE RGSHXLESYA FNXKATVEDE KLQGKINDED KQKILDKCNE IISWLDKNQT DATA SEQUENCE AEKEEFEHQQ KELEKVCNPI ITKLYQSAGG XP 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 537 R HA 0.000 nan 4.340 nan 0.000 0.208 537 R C 0.000 176.403 176.300 0.171 0.000 0.893 537 R CA 0.000 56.210 56.100 0.183 0.000 0.921 537 R CB 0.000 30.373 30.300 0.121 0.000 0.687 538 G N 0.020 108.887 108.800 0.112 0.000 2.559 538 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 538 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 538 G C 1.109 176.070 174.900 0.102 0.000 1.126 538 G CA 0.930 46.088 45.100 0.098 0.000 0.778 538 G HN 0.612 nan 8.290 nan 0.000 0.543 539 S N -0.614 115.140 115.700 0.091 0.000 2.436 539 S HA 0.021 4.491 4.470 0.000 0.000 0.228 539 S C 1.281 175.913 174.600 0.054 0.000 1.014 539 S CA -0.185 58.055 58.200 0.067 0.000 0.950 539 S CB -0.348 62.862 63.200 0.017 0.000 0.784 539 S HN 0.394 nan 8.310 nan 0.000 0.504 543 E N 0.474 120.779 120.200 0.175 0.000 2.026 543 E HA -0.239 4.112 4.350 0.000 0.000 0.206 543 E C 1.668 178.436 176.600 0.280 0.000 1.028 543 E CA 2.673 59.186 56.400 0.189 0.000 0.845 543 E CB -0.255 29.519 29.700 0.124 0.000 0.772 543 E HN 0.533 nan 8.360 nan 0.000 0.462 544 S N -0.353 115.528 115.700 0.302 0.000 2.412 544 S HA -0.314 4.156 4.470 0.000 0.000 0.246 544 S C 1.640 176.402 174.600 0.270 0.000 1.073 544 S CA 1.832 60.232 58.200 0.333 0.000 1.186 544 S CB -1.012 62.340 63.200 0.252 0.000 1.084 544 S HN 0.455 nan 8.310 nan 0.000 0.434 545 Y N 2.176 122.545 120.300 0.115 0.000 2.014 545 Y HA -0.310 4.240 4.550 -0.000 0.000 0.272 545 Y C 2.596 178.537 175.900 0.070 0.000 1.164 545 Y CA 1.681 59.819 58.100 0.064 0.000 1.114 545 Y CB -1.080 37.408 38.460 0.046 0.000 0.961 545 Y HN 0.237 nan 8.280 nan 0.000 0.489 546 A N -0.057 122.982 122.820 0.365 0.000 1.903 546 A HA -0.309 4.011 4.320 0.000 0.000 0.219 546 A C 2.189 179.896 177.584 0.205 0.000 1.191 546 A CA 2.056 54.249 52.037 0.259 0.000 0.638 546 A CB -1.665 17.469 19.000 0.223 0.000 0.823 546 A HN 0.676 nan 8.150 nan 0.000 0.451 547 F N 1.424 121.415 119.950 0.069 0.000 2.134 547 F HA -0.064 4.463 4.527 0.000 0.000 0.299 547 F C 0.925 176.725 175.800 -0.000 0.000 1.097 547 F CA 0.675 58.698 58.000 0.038 0.000 1.264 547 F CB -0.613 38.419 39.000 0.053 0.000 1.001 547 F HN 0.162 nan 8.300 nan 0.000 0.479 551 A N 0.538 123.288 122.820 -0.117 0.000 1.997 551 A HA 0.056 4.376 4.320 0.000 0.000 0.212 551 A C 1.627 179.138 177.584 -0.122 0.000 1.178 551 A CA 1.565 53.531 52.037 -0.119 0.000 0.698 551 A CB -0.197 18.685 19.000 -0.198 0.000 0.842 551 A HN 0.249 nan 8.150 nan 0.000 0.458 552 T N -1.122 113.340 114.554 -0.154 0.000 3.227 552 T HA 0.113 4.463 4.350 0.000 0.000 0.257 552 T C 0.904 175.548 174.700 -0.093 0.000 1.162 552 T CA 1.424 63.445 62.100 -0.132 0.000 1.051 552 T CB -0.380 68.389 68.868 -0.165 0.000 0.953 552 T HN 0.230 nan 8.240 nan 0.000 0.535 553 V N -0.795 119.074 119.914 -0.075 0.000 3.398 553 V HA 0.455 4.575 4.120 0.000 0.000 0.298 553 V C 1.284 177.358 176.094 -0.033 0.000 1.496 553 V CA 0.074 62.344 62.300 -0.049 0.000 1.044 553 V CB 0.454 32.253 31.823 -0.040 0.000 0.880 553 V HN 0.351 nan 8.190 nan 0.000 0.443 554 E N -0.644 119.535 120.200 -0.035 0.000 2.465 554 E HA 0.022 4.372 4.350 0.000 0.000 0.209 554 E C 1.369 177.954 176.600 -0.024 0.000 0.951 554 E CA 0.387 56.775 56.400 -0.021 0.000 0.997 554 E CB 0.399 30.092 29.700 -0.012 0.000 1.025 554 E HN 0.563 nan 8.360 nan 0.000 0.500 555 D N 2.118 122.495 120.400 -0.038 0.000 3.146 555 D HA -0.275 4.365 4.640 0.000 0.000 0.362 555 D C 0.889 177.174 176.300 -0.024 0.000 1.082 555 D CA 2.518 56.496 54.000 -0.037 0.000 1.135 555 D CB 0.137 40.911 40.800 -0.044 0.000 1.068 555 D HN 0.504 nan 8.370 nan 0.000 0.500 556 E N -2.511 117.677 120.200 -0.021 0.000 1.501 556 E HA 0.129 4.479 4.350 0.000 0.000 0.143 556 E C -0.389 176.203 176.600 -0.013 0.000 1.893 556 E CA -0.810 55.582 56.400 -0.014 0.000 1.134 556 E CB -0.040 29.651 29.700 -0.014 0.000 1.690 556 E HN -0.044 nan 8.360 nan 0.000 0.695 557 K N 1.004 121.398 120.400 -0.011 0.000 3.322 557 K HA 0.184 4.504 4.320 0.000 0.000 0.291 557 K C 0.707 177.300 176.600 -0.011 0.000 1.131 557 K CA -0.038 56.244 56.287 -0.009 0.000 1.185 557 K CB -0.602 31.893 32.500 -0.007 0.000 1.338 557 K HN 0.468 nan 8.250 nan 0.000 0.380 558 L N 0.867 122.081 121.223 -0.014 0.000 2.660 558 L HA 0.030 4.370 4.340 0.000 0.000 0.238 558 L C 0.685 177.547 176.870 -0.014 0.000 1.161 558 L CA 0.171 55.001 54.840 -0.016 0.000 0.937 558 L CB -0.062 41.984 42.059 -0.022 0.000 1.122 558 L HN 0.330 nan 8.230 nan 0.000 0.435 559 Q N 0.004 119.797 119.800 -0.011 0.000 2.571 559 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 559 Q C 1.676 177.671 176.000 -0.008 0.000 0.923 559 Q CA 0.517 56.315 55.803 -0.009 0.000 1.043 559 Q CB -0.250 28.484 28.738 -0.007 0.000 1.039 559 Q HN 0.756 nan 8.270 nan 0.000 0.573 560 G N 0.911 109.705 108.800 -0.010 0.000 2.464 560 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 560 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 560 G C 0.789 175.684 174.900 -0.008 0.000 1.138 560 G CA -0.066 45.028 45.100 -0.009 0.000 0.793 560 G HN 0.198 nan 8.290 nan 0.000 0.539 561 K N 0.387 120.782 120.400 -0.009 0.000 2.285 561 K HA 0.065 4.385 4.320 0.000 0.000 0.255 561 K C 1.060 177.656 176.600 -0.006 0.000 1.000 561 K CA -0.205 56.077 56.287 -0.008 0.000 0.887 561 K CB 0.094 32.587 32.500 -0.011 0.000 0.997 561 K HN -0.084 nan 8.250 nan 0.000 0.510 562 I N 2.817 123.384 120.570 -0.004 0.000 3.535 562 I HA -0.080 4.090 4.170 0.000 0.000 0.307 562 I C 0.062 176.177 176.117 -0.002 0.000 1.200 562 I CA 0.419 61.718 61.300 -0.003 0.000 1.193 562 I CB -2.453 35.546 38.000 -0.001 0.000 1.003 562 I HN 0.629 nan 8.210 nan 0.000 0.505 563 N N 2.480 121.178 118.700 -0.004 0.000 3.017 563 N HA -0.223 4.517 4.740 0.000 0.000 0.286 563 N C 0.791 176.300 175.510 -0.002 0.000 1.165 563 N CA 0.696 53.743 53.050 -0.004 0.000 0.904 563 N CB -0.145 38.339 38.487 -0.005 0.000 0.926 563 N HN 0.399 nan 8.380 nan 0.000 0.625 564 D N -1.978 118.422 120.400 -0.001 0.000 2.151 564 D HA -0.038 4.602 4.640 0.000 0.000 0.260 564 D C 0.844 177.146 176.300 0.002 0.000 1.358 564 D CA 0.045 54.046 54.000 0.001 0.000 1.309 564 D CB 0.097 40.897 40.800 0.001 0.000 2.149 564 D HN 0.378 nan 8.370 nan 0.000 0.379 565 E N 0.745 120.947 120.200 0.002 0.000 2.476 565 E HA -0.035 4.315 4.350 0.000 0.000 0.193 565 E C 0.137 176.740 176.600 0.003 0.000 0.966 565 E CA 0.011 56.413 56.400 0.003 0.000 1.114 565 E CB 0.260 29.961 29.700 0.003 0.000 1.151 565 E HN -0.129 nan 8.360 nan 0.000 0.487 566 D N 0.662 121.064 120.400 0.002 0.000 2.489 566 D HA -0.100 4.540 4.640 0.000 0.000 0.264 566 D C 0.872 177.173 176.300 0.003 0.000 1.294 566 D CA 0.621 54.622 54.000 0.003 0.000 0.938 566 D CB 0.093 40.894 40.800 0.001 0.000 0.985 566 D HN 0.064 nan 8.370 nan 0.000 0.492 567 K N -0.637 119.765 120.400 0.003 0.000 2.782 567 K HA -0.045 4.275 4.320 0.000 0.000 0.193 567 K C 1.528 178.131 176.600 0.006 0.000 1.592 567 K CA -0.079 56.209 56.287 0.002 0.000 1.247 567 K CB -0.374 32.125 32.500 -0.002 0.000 1.691 567 K HN 0.164 nan 8.250 nan 0.000 0.605 568 Q N 1.754 121.558 119.800 0.006 0.000 2.061 568 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 568 Q C 1.394 177.401 176.000 0.012 0.000 0.984 568 Q CA 1.870 57.678 55.803 0.009 0.000 0.846 568 Q CB 0.040 28.783 28.738 0.008 0.000 0.902 568 Q HN 0.238 nan 8.270 nan 0.000 0.421 569 K N -0.220 120.186 120.400 0.011 0.000 2.360 569 K HA -0.123 4.197 4.320 0.000 0.000 0.201 569 K C 1.648 178.259 176.600 0.017 0.000 1.046 569 K CA 0.758 57.052 56.287 0.012 0.000 0.945 569 K CB 0.049 32.554 32.500 0.009 0.000 0.750 569 K HN 0.257 nan 8.250 nan 0.000 0.464 570 I N -0.005 120.576 120.570 0.018 0.000 3.419 570 I HA -0.093 4.077 4.170 0.000 0.000 0.286 570 I C 1.691 177.826 176.117 0.030 0.000 1.268 570 I CA 0.518 61.833 61.300 0.026 0.000 1.414 570 I CB 0.020 38.030 38.000 0.017 0.000 1.074 570 I HN 0.031 nan 8.210 nan 0.000 0.457 571 L N 0.160 121.398 121.223 0.025 0.000 2.121 571 L HA 0.014 4.354 4.340 0.000 0.000 0.200 571 L C 1.903 178.795 176.870 0.036 0.000 1.077 571 L CA 1.646 56.503 54.840 0.030 0.000 0.766 571 L CB -0.548 41.525 42.059 0.023 0.000 0.931 571 L HN 0.080 nan 8.230 nan 0.000 0.452 572 D N 0.016 120.434 120.400 0.029 0.000 2.127 572 D HA -0.273 4.367 4.640 0.000 0.000 0.190 572 D C 2.061 178.381 176.300 0.033 0.000 1.000 572 D CA 1.771 55.789 54.000 0.029 0.000 0.839 572 D CB -0.195 40.617 40.800 0.021 0.000 0.955 572 D HN 0.151 nan 8.370 nan 0.000 0.446 573 K N 0.300 120.716 120.400 0.028 0.000 2.001 573 K HA -0.150 4.170 4.320 0.000 0.000 0.214 573 K C 2.218 178.843 176.600 0.042 0.000 1.050 573 K CA 1.439 57.740 56.287 0.023 0.000 0.934 573 K CB -0.882 31.628 32.500 0.016 0.000 0.718 573 K HN 0.166 nan 8.250 nan 0.000 0.443 574 C N 1.183 120.521 119.300 0.062 0.000 2.363 574 C HA -0.182 4.278 4.460 0.000 0.000 0.274 574 C C 2.432 177.477 174.990 0.093 0.000 1.183 574 C CA 1.540 60.613 59.018 0.091 0.000 1.771 574 C CB -1.290 26.503 27.740 0.089 0.000 2.059 574 C HN 0.605 nan 8.230 nan 0.000 0.455 575 N N 0.003 118.750 118.700 0.079 0.000 2.244 575 N HA -0.114 4.626 4.740 0.000 0.000 0.183 575 N C 1.767 177.329 175.510 0.086 0.000 1.016 575 N CA 0.858 53.957 53.050 0.082 0.000 0.866 575 N CB -0.665 37.861 38.487 0.066 0.000 0.980 575 N HN 0.677 nan 8.380 nan 0.000 0.430 576 E N 0.551 120.794 120.200 0.072 0.000 2.097 576 E HA -0.192 4.158 4.350 0.000 0.000 0.196 576 E C 1.558 178.230 176.600 0.121 0.000 1.000 576 E CA 1.047 57.494 56.400 0.079 0.000 0.804 576 E CB 0.060 29.783 29.700 0.038 0.000 0.740 576 E HN 0.135 nan 8.360 nan 0.000 0.454 577 I N 1.122 121.746 120.570 0.090 0.000 2.202 577 I HA -0.249 3.921 4.170 0.000 0.000 0.242 577 I C 2.342 178.581 176.117 0.203 0.000 1.091 577 I CA 0.863 62.236 61.300 0.121 0.000 1.368 577 I CB -0.457 37.575 38.000 0.053 0.000 1.058 577 I HN 0.209 nan 8.210 nan 0.000 0.410 578 I N -0.331 120.330 120.570 0.150 0.000 2.143 578 I HA -0.457 3.713 4.170 0.000 0.000 0.245 578 I C 2.673 178.864 176.117 0.124 0.000 1.068 578 I CA 2.123 63.502 61.300 0.131 0.000 1.326 578 I CB -0.387 37.677 38.000 0.107 0.000 1.028 578 I HN 0.342 nan 8.210 nan 0.000 0.412 579 S N -0.134 115.643 115.700 0.129 0.000 2.326 579 S HA -0.275 4.195 4.470 0.000 0.000 0.211 579 S C 1.844 176.526 174.600 0.135 0.000 1.031 579 S CA 1.315 59.576 58.200 0.102 0.000 0.985 579 S CB -0.890 62.364 63.200 0.090 0.000 0.961 579 S HN 0.551 nan 8.310 nan 0.000 0.436 580 W N 1.986 123.282 121.300 -0.007 0.000 2.256 580 W HA -0.276 4.384 4.660 0.000 0.000 0.311 580 W C 1.837 178.344 176.519 -0.020 0.000 1.258 580 W CA 2.065 59.402 57.345 -0.014 0.000 1.269 580 W CB -0.537 28.916 29.460 -0.010 0.000 1.134 580 W HN 0.379 nan 8.180 nan 0.000 0.518 581 L N 0.245 121.693 121.223 0.376 0.000 1.955 581 L HA -0.286 4.054 4.340 0.000 0.000 0.213 581 L C 2.406 179.185 176.870 -0.153 0.000 1.072 581 L CA 2.270 57.206 54.840 0.160 0.000 0.755 581 L CB -1.157 41.031 42.059 0.215 0.000 0.888 581 L HN 0.034 nan 8.230 nan 0.000 0.432 582 D N -0.029 120.328 120.400 -0.071 0.000 2.137 582 D HA -0.297 4.343 4.640 0.000 0.000 0.189 582 D C 2.047 178.237 176.300 -0.182 0.000 0.998 582 D CA 1.688 55.626 54.000 -0.104 0.000 0.839 582 D CB 0.014 40.782 40.800 -0.053 0.000 0.962 582 D HN -0.119 nan 8.370 nan 0.000 0.446 583 K N 0.270 120.549 120.400 -0.201 0.000 2.293 583 K HA -0.163 4.157 4.320 0.000 0.000 0.204 583 K C 1.662 178.050 176.600 -0.354 0.000 1.045 583 K CA 1.084 57.225 56.287 -0.243 0.000 0.933 583 K CB -0.358 32.006 32.500 -0.226 0.000 0.736 583 K HN 0.287 nan 8.250 nan 0.000 0.463 584 N N -0.474 117.925 118.700 -0.501 0.000 2.336 584 N HA -0.099 4.641 4.740 0.000 0.000 0.177 584 N C 1.214 176.518 175.510 -0.343 0.000 1.018 584 N CA 0.634 53.361 53.050 -0.539 0.000 0.878 584 N CB 0.218 38.178 38.487 -0.877 0.000 0.997 584 N HN 0.205 nan 8.380 nan 0.000 0.433 585 Q N 0.405 120.046 119.800 -0.263 0.000 2.002 585 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 585 Q C 1.832 177.727 176.000 -0.176 0.000 0.988 585 Q CA 2.167 57.863 55.803 -0.178 0.000 0.843 585 Q CB -1.238 27.427 28.738 -0.123 0.000 0.908 585 Q HN 0.565 nan 8.270 nan 0.000 0.420 586 T N -1.869 112.589 114.554 -0.161 0.000 3.163 586 T HA 0.290 4.641 4.350 0.000 0.000 0.260 586 T C 1.563 176.162 174.700 -0.168 0.000 1.156 586 T CA 0.688 62.706 62.100 -0.136 0.000 1.072 586 T CB 0.091 68.895 68.868 -0.105 0.000 0.937 586 T HN 0.285 nan 8.240 nan 0.000 0.528 587 A N 1.450 124.136 122.820 -0.224 0.000 1.920 587 A HA 0.187 4.507 4.320 0.000 0.000 0.209 587 A C 2.442 179.845 177.584 -0.302 0.000 1.229 587 A CA 0.140 52.033 52.037 -0.239 0.000 0.671 587 A CB -0.094 18.744 19.000 -0.270 0.000 0.886 587 A HN 0.337 nan 8.150 nan 0.000 0.461 588 E N 0.498 120.467 120.200 -0.385 0.000 2.028 588 E HA -0.192 4.158 4.350 0.000 0.000 0.191 588 E C 1.851 177.964 176.600 -0.812 0.000 0.988 588 E CA 1.190 57.191 56.400 -0.666 0.000 0.799 588 E CB -0.369 28.960 29.700 -0.618 0.000 0.755 588 E HN 0.598 nan 8.360 nan 0.000 0.447 589 K N 1.046 121.190 120.400 -0.427 0.000 2.023 589 K HA -0.295 4.025 4.320 0.000 0.000 0.227 589 K C 1.997 178.517 176.600 -0.134 0.000 1.054 589 K CA 2.404 58.589 56.287 -0.170 0.000 0.977 589 K CB -0.144 32.310 32.500 -0.076 0.000 0.733 589 K HN 0.108 nan 8.250 nan 0.000 0.451 590 E N 0.192 120.314 120.200 -0.130 0.000 2.048 590 E HA -0.259 4.091 4.350 0.000 0.000 0.202 590 E C 2.055 178.641 176.600 -0.023 0.000 1.021 590 E CA 2.062 58.427 56.400 -0.057 0.000 0.825 590 E CB -0.261 29.396 29.700 -0.073 0.000 0.756 590 E HN 0.469 nan 8.360 nan 0.000 0.454 591 E N -0.036 120.081 120.200 -0.139 0.000 2.187 591 E HA -0.216 4.134 4.350 0.000 0.000 0.199 591 E C 1.965 178.648 176.600 0.139 0.000 1.004 591 E CA 1.144 57.498 56.400 -0.077 0.000 0.813 591 E CB -0.229 29.344 29.700 -0.212 0.000 0.736 591 E HN 0.199 nan 8.360 nan 0.000 0.468 592 F N 1.327 121.301 119.950 0.039 0.000 2.060 592 F HA -0.085 4.442 4.527 0.000 0.000 0.295 592 F C 2.251 178.080 175.800 0.048 0.000 1.120 592 F CA 0.995 59.017 58.000 0.037 0.000 1.205 592 F CB -0.995 38.013 39.000 0.013 0.000 0.986 592 F HN -0.029 nan 8.300 nan 0.000 0.470 593 E N -0.987 119.361 120.200 0.247 0.000 2.171 593 E HA -0.296 4.054 4.350 0.000 0.000 0.197 593 E C 1.933 178.603 176.600 0.117 0.000 0.997 593 E CA 1.576 58.059 56.400 0.138 0.000 0.810 593 E CB -0.428 29.328 29.700 0.093 0.000 0.738 593 E HN 0.528 nan 8.360 nan 0.000 0.467 594 H N 1.094 120.201 119.070 0.061 0.000 2.269 594 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 594 H C 2.273 177.631 175.328 0.050 0.000 1.058 594 H CA 1.908 57.979 56.048 0.040 0.000 1.246 594 H CB 0.090 29.866 29.762 0.023 0.000 1.376 594 H HN -0.030 nan 8.280 nan 0.000 0.503 595 Q N -0.056 119.882 119.800 0.229 0.000 2.173 595 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 595 Q C 2.395 178.416 176.000 0.035 0.000 0.989 595 Q CA 1.842 57.729 55.803 0.141 0.000 0.872 595 Q CB -0.457 28.399 28.738 0.198 0.000 0.909 595 Q HN 0.563 nan 8.270 nan 0.000 0.420 596 Q N 1.202 121.034 119.800 0.054 0.000 2.181 596 Q HA -0.134 4.206 4.340 0.000 0.000 0.205 596 Q C 1.661 177.650 176.000 -0.019 0.000 0.980 596 Q CA 1.620 57.434 55.803 0.017 0.000 0.862 596 Q CB 0.063 28.821 28.738 0.032 0.000 0.905 596 Q HN 0.287 nan 8.270 nan 0.000 0.429 597 K N -0.206 120.162 120.400 -0.054 0.000 1.991 597 K HA -0.140 4.180 4.320 0.000 0.000 0.207 597 K C 2.118 178.658 176.600 -0.101 0.000 1.045 597 K CA 1.258 57.494 56.287 -0.085 0.000 0.937 597 K CB -0.193 32.229 32.500 -0.130 0.000 0.720 597 K HN 0.129 nan 8.250 nan 0.000 0.438 598 E N 1.308 121.409 120.200 -0.165 0.000 2.147 598 E HA -0.213 4.137 4.350 0.000 0.000 0.199 598 E C 1.740 178.308 176.600 -0.054 0.000 1.005 598 E CA 0.911 57.236 56.400 -0.124 0.000 0.810 598 E CB -0.129 29.490 29.700 -0.136 0.000 0.736 598 E HN 0.099 nan 8.360 nan 0.000 0.460 599 L N 0.585 121.787 121.223 -0.036 0.000 2.156 599 L HA -0.038 4.302 4.340 0.000 0.000 0.208 599 L C 1.664 178.524 176.870 -0.017 0.000 1.095 599 L CA 1.661 56.490 54.840 -0.017 0.000 0.770 599 L CB -0.232 41.822 42.059 -0.009 0.000 0.914 599 L HN 0.118 nan 8.230 nan 0.000 0.439 600 E N -0.510 119.677 120.200 -0.021 0.000 2.072 600 E HA -0.195 4.155 4.350 0.000 0.000 0.190 600 E C 1.896 178.487 176.600 -0.014 0.000 0.982 600 E CA 0.900 57.291 56.400 -0.014 0.000 0.803 600 E CB -0.132 29.559 29.700 -0.014 0.000 0.755 600 E HN 0.440 nan 8.360 nan 0.000 0.453 601 K N 0.559 120.945 120.400 -0.025 0.000 2.442 601 K HA -0.109 4.211 4.320 0.000 0.000 0.200 601 K C 1.447 178.038 176.600 -0.014 0.000 1.045 601 K CA 0.691 56.965 56.287 -0.022 0.000 0.937 601 K CB 0.184 32.664 32.500 -0.034 0.000 0.757 601 K HN 0.029 nan 8.250 nan 0.000 0.474 602 V N -0.910 118.997 119.914 -0.012 0.000 3.528 602 V HA -0.040 4.080 4.120 0.000 0.000 0.294 602 V C 1.166 177.256 176.094 -0.006 0.000 1.404 602 V CA 0.391 62.687 62.300 -0.008 0.000 1.065 602 V CB 0.645 32.464 31.823 -0.007 0.000 0.904 602 V HN 0.340 nan 8.190 nan 0.000 0.435 603 C N -0.868 118.429 119.300 -0.005 0.000 2.426 603 C HA 0.107 4.567 4.460 0.000 0.000 0.436 603 C C 2.372 177.365 174.990 0.005 0.000 1.380 603 C CA 0.345 59.362 59.018 -0.002 0.000 2.446 603 C CB -0.567 27.171 27.740 -0.003 0.000 2.794 603 C HN 0.588 nan 8.230 nan 0.000 0.559 604 N N 2.307 121.013 118.700 0.009 0.000 2.036 604 N HA -0.186 4.554 4.740 0.000 0.000 0.199 604 N C -0.998 174.527 175.510 0.024 0.000 1.036 604 N CA 2.026 55.089 53.050 0.021 0.000 0.870 604 N CB -0.891 37.605 38.487 0.014 0.000 1.055 604 N HN 0.493 nan 8.380 nan 0.000 0.436 605 P HA -0.147 nan 4.420 nan 0.000 0.216 605 P C 1.128 178.435 177.300 0.012 0.000 1.150 605 P CA 1.367 64.475 63.100 0.013 0.000 0.843 605 P CB -0.065 31.638 31.700 0.006 0.000 0.787 606 I N -0.093 120.480 120.570 0.005 0.000 2.333 606 I HA -0.141 4.029 4.170 0.000 0.000 0.246 606 I C 2.460 178.570 176.117 -0.012 0.000 1.106 606 I CA 1.063 62.360 61.300 -0.005 0.000 1.411 606 I CB -1.634 36.359 38.000 -0.012 0.000 1.082 606 I HN -0.017 nan 8.210 nan 0.000 0.420 607 I N -1.143 119.425 120.570 -0.003 0.000 2.830 607 I HA -0.050 4.120 4.170 0.000 0.000 0.263 607 I C 2.157 178.307 176.117 0.055 0.000 1.230 607 I CA 1.179 62.469 61.300 -0.017 0.000 1.480 607 I CB -1.741 36.269 38.000 0.017 0.000 1.095 607 I HN -0.089 nan 8.210 nan 0.000 0.455 608 T N 0.662 115.265 114.554 0.081 0.000 2.851 608 T HA -0.031 4.319 4.350 0.000 0.000 0.262 608 T C 1.808 176.559 174.700 0.086 0.000 1.043 608 T CA 1.177 63.348 62.100 0.119 0.000 1.140 608 T CB -0.142 68.769 68.868 0.072 0.000 0.872 608 T HN 0.351 nan 8.240 nan 0.000 0.446 609 K N 0.574 120.996 120.400 0.037 0.000 2.211 609 K HA -0.055 4.265 4.320 0.000 0.000 0.204 609 K C 2.118 178.720 176.600 0.004 0.000 1.047 609 K CA 0.804 57.103 56.287 0.019 0.000 0.935 609 K CB -0.260 32.242 32.500 0.003 0.000 0.728 609 K HN 0.174 nan 8.250 nan 0.000 0.452 610 L N -0.117 121.087 121.223 -0.031 0.000 2.044 610 L HA -0.095 4.245 4.340 0.000 0.000 0.205 610 L C 0.894 177.719 176.870 -0.075 0.000 1.075 610 L CA 1.619 56.401 54.840 -0.098 0.000 0.747 610 L CB -0.544 41.391 42.059 -0.207 0.000 0.903 610 L HN 0.054 nan 8.230 nan 0.000 0.435 611 Y N 1.879 122.177 120.300 -0.004 0.000 3.180 611 Y HA 0.158 4.708 4.550 0.000 0.000 0.386 611 Y C 0.599 176.497 175.900 -0.003 0.000 1.054 611 Y CA 0.353 58.451 58.100 -0.004 0.000 2.020 611 Y CB -0.860 37.597 38.460 -0.004 0.000 2.171 611 Y HN 0.482 nan 8.280 nan 0.000 0.415 612 Q N -1.701 118.169 119.800 0.116 0.000 2.027 612 Q HA 0.193 4.533 4.340 0.000 0.000 0.230 612 Q C 0.482 176.507 176.000 0.041 0.000 0.830 612 Q CA 0.147 55.994 55.803 0.073 0.000 0.979 612 Q CB 0.611 29.384 28.738 0.057 0.000 1.289 612 Q HN 0.259 nan 8.270 nan 0.000 0.394 613 S N -0.667 115.054 115.700 0.036 0.000 2.475 613 S HA 0.200 4.670 4.470 0.000 0.000 0.270 613 S C 0.232 174.841 174.600 0.014 0.000 1.026 613 S CA 0.217 58.428 58.200 0.018 0.000 1.437 613 S CB 1.157 64.360 63.200 0.005 0.000 1.215 613 S HN 0.237 nan 8.310 nan 0.000 0.648 614 A N 1.915 124.747 122.820 0.020 0.000 3.257 614 A HA 0.716 5.036 4.320 0.000 0.000 0.308 614 A C 0.536 178.135 177.584 0.024 0.000 1.175 614 A CA -0.177 51.869 52.037 0.016 0.000 1.018 614 A CB -0.439 18.565 19.000 0.006 0.000 1.088 614 A HN 0.338 nan 8.150 nan 0.000 0.567 615 G N -0.580 108.233 108.800 0.023 0.000 2.461 615 G HA2 0.599 4.559 3.960 0.000 0.000 0.329 615 G HA3 0.599 4.559 3.960 0.000 0.000 0.329 615 G C 0.129 175.037 174.900 0.015 0.000 1.170 615 G CA -0.049 45.065 45.100 0.022 0.000 0.935 615 G HN 0.758 nan 8.290 nan 0.000 0.492 618 P HA 0.000 nan 4.420 nan 0.000 0.216 618 P CA 0.000 63.106 63.100 0.010 0.000 0.800 618 P CB 0.000 31.709 31.700 0.015 0.000 0.726