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_A DATA FIRST_RESID 537 DATA SEQUENCE RGSHXLESYA FNXKATVEDE KLQGKINDED KQKILDKCNE IISWLDKNQT DATA SEQUENCE AEKEEFEHQQ KELEKVCNPI ITKLYQSAGG XPGG 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 0.000 176.335 176.300 0.058 0.000 0.893 537 R CA 0.000 56.127 56.100 0.044 0.000 0.921 537 R CB 0.000 30.306 30.300 0.010 0.000 0.687 538 G N 0.166 109.017 108.800 0.084 0.000 4.399 538 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.158 538 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.158 538 G C 0.556 175.506 174.900 0.083 0.000 1.911 538 G CA 0.424 45.564 45.100 0.066 0.000 0.926 538 G HN 0.292 nan 8.290 nan 0.000 0.292 539 S N 0.632 116.394 115.700 0.104 0.000 2.555 539 S HA 0.195 4.665 4.470 -0.000 0.000 0.230 539 S C 0.948 175.611 174.600 0.106 0.000 0.978 539 S CA 1.222 59.488 58.200 0.110 0.000 0.934 539 S CB -0.182 63.078 63.200 0.100 0.000 0.766 539 S HN 0.693 nan 8.310 nan 0.000 0.533 543 E N 0.016 120.118 120.200 -0.164 0.000 2.065 543 E HA -0.276 4.074 4.350 -0.000 0.000 0.201 543 E C 1.860 178.092 176.600 -0.614 0.000 1.016 543 E CA 2.290 58.436 56.400 -0.423 0.000 0.818 543 E CB -0.176 29.225 29.700 -0.499 0.000 0.749 543 E HN 0.522 nan 8.360 nan 0.000 0.453 544 S N -0.807 114.623 115.700 -0.449 0.000 2.369 544 S HA -0.283 4.187 4.470 -0.000 0.000 0.225 544 S C 1.801 176.373 174.600 -0.048 0.000 1.043 544 S CA 1.777 59.823 58.200 -0.258 0.000 1.074 544 S CB -0.751 62.344 63.200 -0.175 0.000 0.962 544 S HN 0.551 nan 8.310 nan 0.000 0.433 545 Y N 2.244 122.470 120.300 -0.124 0.000 2.014 545 Y HA -0.285 4.265 4.550 0.000 0.000 0.272 545 Y C 2.480 178.359 175.900 -0.034 0.000 1.164 545 Y CA 2.056 60.123 58.100 -0.056 0.000 1.114 545 Y CB -1.263 37.163 38.460 -0.056 0.000 0.961 545 Y HN 0.312 nan 8.280 nan 0.000 0.489 546 A N 0.343 123.315 122.820 0.253 0.000 1.915 546 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 546 A C 2.105 179.775 177.584 0.142 0.000 1.198 546 A CA 2.232 54.363 52.037 0.157 0.000 0.647 546 A CB -1.579 17.459 19.000 0.063 0.000 0.825 546 A HN 0.584 nan 8.150 nan 0.000 0.456 547 F N 0.617 120.572 119.950 0.008 0.000 2.126 547 F HA -0.104 4.423 4.527 0.000 0.000 0.299 547 F C 1.449 177.213 175.800 -0.059 0.000 1.096 547 F CA 0.292 58.278 58.000 -0.023 0.000 1.255 547 F CB -1.264 37.719 39.000 -0.028 0.000 0.997 547 F HN 0.195 nan 8.300 nan 0.000 0.479 551 A N 1.457 124.270 122.820 -0.011 0.000 2.024 551 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 551 A C 1.930 179.497 177.584 -0.028 0.000 1.164 551 A CA 2.315 54.340 52.037 -0.021 0.000 0.643 551 A CB -0.607 18.383 19.000 -0.017 0.000 0.806 551 A HN 0.306 nan 8.150 nan 0.000 0.451 552 T N -0.504 114.027 114.554 -0.038 0.000 2.837 552 T HA -0.039 4.311 4.350 -0.000 0.000 0.242 552 T C 1.993 176.677 174.700 -0.026 0.000 1.044 552 T CA 1.799 63.877 62.100 -0.037 0.000 1.202 552 T CB -0.926 67.910 68.868 -0.053 0.000 0.905 552 T HN 0.698 nan 8.240 nan 0.000 0.413 553 V N 1.288 121.187 119.914 -0.024 0.000 2.736 553 V HA -0.226 3.894 4.120 -0.000 0.000 0.262 553 V C 1.576 177.663 176.094 -0.011 0.000 1.114 553 V CA 1.947 64.239 62.300 -0.015 0.000 1.133 553 V CB -0.945 30.872 31.823 -0.009 0.000 0.703 553 V HN 0.548 nan 8.190 nan 0.000 0.495 554 E N 0.042 120.234 120.200 -0.013 0.000 2.472 554 E HA 0.086 4.436 4.350 -0.000 0.000 0.196 554 E C 0.522 177.114 176.600 -0.013 0.000 1.033 554 E CA 0.148 56.540 56.400 -0.012 0.000 0.886 554 E CB 0.105 29.797 29.700 -0.013 0.000 0.944 554 E HN 0.695 nan 8.360 nan 0.000 0.492 555 D N 1.696 122.087 120.400 -0.015 0.000 2.425 555 D HA -0.061 4.579 4.640 -0.000 0.000 0.247 555 D C 1.030 177.323 176.300 -0.011 0.000 1.147 555 D CA 0.250 54.241 54.000 -0.014 0.000 0.879 555 D CB 0.857 41.647 40.800 -0.015 0.000 1.179 555 D HN -0.133 nan 8.370 nan 0.000 0.456 556 E N 2.921 123.115 120.200 -0.010 0.000 2.333 556 E HA -0.243 4.107 4.350 -0.000 0.000 0.200 556 E C 1.359 177.955 176.600 -0.008 0.000 1.010 556 E CA 0.707 57.102 56.400 -0.008 0.000 0.841 556 E CB 0.098 29.793 29.700 -0.008 0.000 0.757 556 E HN 0.420 nan 8.360 nan 0.000 0.508 557 K N 0.568 120.963 120.400 -0.008 0.000 2.103 557 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 557 K C 1.154 177.750 176.600 -0.007 0.000 1.048 557 K CA 0.806 57.088 56.287 -0.007 0.000 0.930 557 K CB 0.025 32.520 32.500 -0.008 0.000 0.716 557 K HN -0.000 nan 8.250 nan 0.000 0.444 558 L N 1.303 122.522 121.223 -0.007 0.000 2.912 558 L HA 0.252 4.592 4.340 -0.000 0.000 0.240 558 L C 1.264 178.131 176.870 -0.005 0.000 1.262 558 L CA 0.250 55.087 54.840 -0.006 0.000 1.058 558 L CB 0.127 42.181 42.059 -0.007 0.000 1.383 558 L HN 0.133 nan 8.230 nan 0.000 0.512 559 Q N 0.755 120.552 119.800 -0.005 0.000 2.224 559 Q HA -0.230 4.109 4.340 -0.000 0.000 0.213 559 Q C 1.621 177.619 176.000 -0.004 0.000 0.998 559 Q CA 1.856 57.657 55.803 -0.004 0.000 0.895 559 Q CB -0.010 28.726 28.738 -0.004 0.000 0.926 559 Q HN 0.693 nan 8.270 nan 0.000 0.417 560 G N -1.439 107.359 108.800 -0.003 0.000 3.738 560 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.241 560 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.241 560 G C 0.987 175.886 174.900 -0.002 0.000 1.068 560 G CA -0.311 44.788 45.100 -0.003 0.000 0.899 560 G HN -0.091 nan 8.290 nan 0.000 0.519 561 K N 0.648 121.046 120.400 -0.003 0.000 2.217 561 K HA 0.179 4.499 4.320 -0.000 0.000 0.202 561 K C 0.546 177.144 176.600 -0.003 0.000 1.051 561 K CA 0.031 56.316 56.287 -0.003 0.000 0.952 561 K CB -0.010 32.487 32.500 -0.004 0.000 0.736 561 K HN 0.413 nan 8.250 nan 0.000 0.453 562 I N 1.924 122.492 120.570 -0.003 0.000 2.392 562 I HA 0.076 4.246 4.170 -0.000 0.000 0.295 562 I C -0.478 175.639 176.117 -0.001 0.000 0.985 562 I CA -0.667 60.631 61.300 -0.003 0.000 1.221 562 I CB 1.059 39.056 38.000 -0.004 0.000 1.366 562 I HN -0.023 nan 8.210 nan 0.000 0.467 563 N N 5.339 124.039 118.700 -0.000 0.000 2.374 563 N HA -0.166 4.574 4.740 -0.000 0.000 0.269 563 N C 0.689 176.199 175.510 0.001 0.000 1.310 563 N CA 0.626 53.676 53.050 0.000 0.000 0.877 563 N CB 0.454 38.941 38.487 0.001 0.000 1.096 563 N HN 0.626 nan 8.380 nan 0.000 0.484 564 D N 2.368 122.768 120.400 0.000 0.000 2.221 564 D HA -0.199 4.441 4.640 -0.000 0.000 0.204 564 D C 1.184 177.485 176.300 0.002 0.000 0.982 564 D CA 1.047 55.047 54.000 0.001 0.000 0.857 564 D CB 0.171 40.972 40.800 0.000 0.000 0.934 564 D HN 0.698 nan 8.370 nan 0.000 0.475 565 E N 0.186 120.387 120.200 0.002 0.000 2.152 565 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 565 E C 1.212 177.815 176.600 0.004 0.000 0.983 565 E CA 0.730 57.132 56.400 0.003 0.000 0.818 565 E CB 0.022 29.723 29.700 0.003 0.000 0.758 565 E HN 0.291 nan 8.360 nan 0.000 0.467 566 D N 0.799 121.201 120.400 0.004 0.000 2.123 566 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 566 D C 1.853 178.157 176.300 0.006 0.000 0.976 566 D CA 0.740 54.743 54.000 0.005 0.000 0.831 566 D CB -0.151 40.651 40.800 0.004 0.000 0.974 566 D HN 0.153 nan 8.370 nan 0.000 0.469 567 K N 0.615 121.018 120.400 0.004 0.000 2.077 567 K HA -0.314 4.006 4.320 -0.000 0.000 0.213 567 K C 2.026 178.631 176.600 0.009 0.000 1.051 567 K CA 1.748 58.038 56.287 0.005 0.000 0.929 567 K CB -0.006 32.495 32.500 0.003 0.000 0.715 567 K HN -0.020 nan 8.250 nan 0.000 0.451 568 Q N 0.716 120.521 119.800 0.009 0.000 1.895 568 Q HA -0.211 4.129 4.340 -0.000 0.000 0.217 568 Q C 1.708 177.716 176.000 0.015 0.000 1.003 568 Q CA 2.658 58.468 55.803 0.011 0.000 0.871 568 Q CB -0.039 28.704 28.738 0.009 0.000 0.941 568 Q HN 0.236 nan 8.270 nan 0.000 0.421 569 K N -0.539 119.869 120.400 0.013 0.000 2.169 569 K HA -0.270 4.050 4.320 -0.000 0.000 0.213 569 K C 1.868 178.481 176.600 0.021 0.000 1.050 569 K CA 1.812 58.108 56.287 0.015 0.000 0.935 569 K CB -0.477 32.030 32.500 0.012 0.000 0.722 569 K HN 0.195 nan 8.250 nan 0.000 0.468 570 I N 0.576 121.160 120.570 0.022 0.000 2.330 570 I HA -0.172 3.998 4.170 -0.000 0.000 0.229 570 I C 2.204 178.342 176.117 0.036 0.000 1.063 570 I CA 0.831 62.149 61.300 0.030 0.000 1.367 570 I CB -0.741 37.272 38.000 0.022 0.000 1.158 570 I HN 0.051 nan 8.210 nan 0.000 0.411 571 L N 0.353 121.594 121.223 0.030 0.000 2.169 571 L HA -0.444 3.896 4.340 -0.000 0.000 0.244 571 L C 2.248 179.145 176.870 0.045 0.000 1.122 571 L CA 2.024 56.886 54.840 0.036 0.000 0.848 571 L CB -1.212 40.862 42.059 0.025 0.000 0.953 571 L HN 0.384 nan 8.230 nan 0.000 0.447 572 D N -0.287 120.134 120.400 0.036 0.000 2.286 572 D HA -0.248 4.392 4.640 -0.000 0.000 0.197 572 D C 1.983 178.310 176.300 0.046 0.000 1.015 572 D CA 1.849 55.872 54.000 0.038 0.000 0.871 572 D CB -0.328 40.489 40.800 0.028 0.000 1.044 572 D HN 0.143 nan 8.370 nan 0.000 0.459 573 K N 0.473 120.897 120.400 0.039 0.000 2.144 573 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 573 K C 2.171 178.805 176.600 0.057 0.000 1.047 573 K CA 1.309 57.620 56.287 0.039 0.000 0.927 573 K CB -0.771 31.748 32.500 0.031 0.000 0.716 573 K HN 0.228 nan 8.250 nan 0.000 0.454 574 C N 0.459 119.803 119.300 0.072 0.000 2.432 574 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 574 C C 2.299 177.353 174.990 0.106 0.000 1.249 574 C CA 0.929 60.005 59.018 0.098 0.000 1.725 574 C CB -1.184 26.620 27.740 0.106 0.000 2.028 574 C HN 0.591 nan 8.230 nan 0.000 0.477 575 N N 0.688 119.448 118.700 0.100 0.000 2.104 575 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 575 N C 1.720 177.295 175.510 0.108 0.000 1.024 575 N CA 1.117 54.231 53.050 0.108 0.000 0.853 575 N CB -0.671 37.866 38.487 0.084 0.000 1.008 575 N HN 0.653 nan 8.380 nan 0.000 0.424 576 E N 0.387 120.642 120.200 0.092 0.000 2.065 576 E HA -0.211 4.139 4.350 -0.000 0.000 0.201 576 E C 1.706 178.399 176.600 0.155 0.000 1.016 576 E CA 1.224 57.685 56.400 0.100 0.000 0.818 576 E CB -0.035 29.702 29.700 0.062 0.000 0.749 576 E HN 0.134 nan 8.360 nan 0.000 0.453 577 I N 1.061 121.708 120.570 0.129 0.000 2.252 577 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 577 I C 2.118 178.365 176.117 0.217 0.000 1.102 577 I CA 0.631 62.037 61.300 0.177 0.000 1.385 577 I CB -0.408 37.637 38.000 0.075 0.000 1.064 577 I HN 0.231 nan 8.210 nan 0.000 0.414 578 I N -0.248 120.408 120.570 0.144 0.000 2.052 578 I HA -0.379 3.791 4.170 -0.000 0.000 0.235 578 I C 2.725 178.918 176.117 0.128 0.000 1.046 578 I CA 1.956 63.332 61.300 0.126 0.000 1.308 578 I CB -1.837 36.272 38.000 0.183 0.000 1.031 578 I HN 0.263 nan 8.210 nan 0.000 0.395 579 S N -0.113 115.663 115.700 0.126 0.000 2.368 579 S HA -0.296 4.174 4.470 -0.000 0.000 0.226 579 S C 1.975 176.614 174.600 0.065 0.000 1.044 579 S CA 1.949 60.201 58.200 0.086 0.000 1.062 579 S CB -0.839 62.412 63.200 0.085 0.000 0.931 579 S HN 0.528 nan 8.310 nan 0.000 0.440 580 W N 1.504 122.804 121.300 0.000 0.000 2.359 580 W HA -0.080 4.580 4.660 -0.000 0.000 0.275 580 W C 1.655 178.164 176.519 -0.016 0.000 1.217 580 W CA 1.291 58.630 57.345 -0.010 0.000 1.196 580 W CB -0.178 29.273 29.460 -0.015 0.000 1.129 580 W HN 0.330 nan 8.180 nan 0.000 0.566 581 L N -0.586 120.579 121.223 -0.096 0.000 2.116 581 L HA -0.143 4.197 4.340 -0.000 0.000 0.200 581 L C 2.570 179.272 176.870 -0.280 0.000 1.084 581 L CA 1.588 56.272 54.840 -0.261 0.000 0.766 581 L CB -1.220 40.837 42.059 -0.002 0.000 0.930 581 L HN -0.091 nan 8.230 nan 0.000 0.453 582 D N 0.540 120.865 120.400 -0.125 0.000 2.170 582 D HA -0.276 4.364 4.640 -0.000 0.000 0.193 582 D C 1.926 178.132 176.300 -0.156 0.000 1.004 582 D CA 1.768 55.713 54.000 -0.092 0.000 0.860 582 D CB 0.300 41.084 40.800 -0.026 0.000 0.931 582 D HN 0.026 nan 8.370 nan 0.000 0.448 583 K N 0.921 121.192 120.400 -0.215 0.000 2.031 583 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 583 K C 1.865 178.261 176.600 -0.340 0.000 1.049 583 K CA 0.850 56.993 56.287 -0.240 0.000 0.939 583 K CB -0.652 31.717 32.500 -0.218 0.000 0.717 583 K HN 0.206 nan 8.250 nan 0.000 0.438 584 N N 0.727 119.084 118.700 -0.571 0.000 2.188 584 N HA -0.213 4.527 4.740 -0.000 0.000 0.184 584 N C 1.769 177.048 175.510 -0.385 0.000 1.018 584 N CA 1.414 54.108 53.050 -0.592 0.000 0.858 584 N CB 0.047 37.895 38.487 -1.064 0.000 0.989 584 N HN 0.371 nan 8.380 nan 0.000 0.426 585 Q N -0.204 119.404 119.800 -0.319 0.000 2.084 585 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 585 Q C 1.809 177.695 176.000 -0.191 0.000 0.978 585 Q CA 1.690 57.373 55.803 -0.202 0.000 0.844 585 Q CB -0.235 28.431 28.738 -0.120 0.000 0.898 585 Q HN 0.278 nan 8.270 nan 0.000 0.426 586 T N -0.497 113.950 114.554 -0.177 0.000 2.857 586 T HA -0.016 4.333 4.350 -0.000 0.000 0.266 586 T C 1.593 176.184 174.700 -0.182 0.000 1.048 586 T CA 1.145 63.158 62.100 -0.145 0.000 1.139 586 T CB -0.246 68.557 68.868 -0.108 0.000 0.874 586 T HN 0.469 nan 8.240 nan 0.000 0.455 587 A N 1.178 123.870 122.820 -0.214 0.000 1.972 587 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 587 A C 2.268 179.675 177.584 -0.296 0.000 1.169 587 A CA 1.323 53.231 52.037 -0.215 0.000 0.635 587 A CB -0.424 18.453 19.000 -0.206 0.000 0.810 587 A HN 0.418 nan 8.150 nan 0.000 0.446 588 E N 0.382 120.349 120.200 -0.389 0.000 2.023 588 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 588 E C 1.867 177.849 176.600 -1.030 0.000 1.003 588 E CA 1.329 57.312 56.400 -0.694 0.000 0.809 588 E CB -0.390 28.926 29.700 -0.639 0.000 0.755 588 E HN 0.601 nan 8.360 nan 0.000 0.449 589 K N 0.457 120.469 120.400 -0.645 0.000 2.242 589 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 589 K C 2.004 178.505 176.600 -0.166 0.000 1.045 589 K CA 1.522 57.631 56.287 -0.296 0.000 0.930 589 K CB -0.069 32.388 32.500 -0.071 0.000 0.726 589 K HN 0.257 nan 8.250 nan 0.000 0.462 590 E N 0.145 120.219 120.200 -0.211 0.000 2.060 590 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 590 E C 1.776 178.354 176.600 -0.036 0.000 0.974 590 E CA 0.544 56.896 56.400 -0.081 0.000 0.808 590 E CB 0.069 29.717 29.700 -0.086 0.000 0.768 590 E HN 0.316 nan 8.360 nan 0.000 0.453 591 E N 0.352 120.458 120.200 -0.157 0.000 2.265 591 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 591 E C 1.726 178.418 176.600 0.154 0.000 0.996 591 E CA 0.689 57.048 56.400 -0.069 0.000 0.832 591 E CB -0.056 29.557 29.700 -0.145 0.000 0.756 591 E HN 0.194 nan 8.360 nan 0.000 0.491 592 F N 1.484 121.453 119.950 0.032 0.000 2.074 592 F HA -0.037 4.490 4.527 -0.000 0.000 0.293 592 F C 2.155 177.986 175.800 0.051 0.000 1.116 592 F CA 0.795 58.815 58.000 0.034 0.000 1.212 592 F CB -0.907 38.102 39.000 0.015 0.000 0.998 592 F HN -0.046 nan 8.300 nan 0.000 0.471 593 E N -1.213 119.149 120.200 0.270 0.000 2.472 593 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 593 E C 1.495 178.183 176.600 0.147 0.000 1.046 593 E CA 0.778 57.274 56.400 0.160 0.000 0.871 593 E CB -0.327 29.439 29.700 0.111 0.000 0.806 593 E HN 0.568 nan 8.360 nan 0.000 0.533 594 H N -0.426 118.682 119.070 0.064 0.000 2.582 594 H HA 0.110 4.666 4.556 -0.000 0.000 0.269 594 H C 1.966 177.321 175.328 0.045 0.000 0.962 594 H CA 0.353 56.424 56.048 0.038 0.000 1.230 594 H CB 0.551 30.325 29.762 0.020 0.000 1.445 594 H HN -0.064 nan 8.280 nan 0.000 0.528 595 Q N 0.084 120.023 119.800 0.232 0.000 2.204 595 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 595 Q C 2.071 178.109 176.000 0.065 0.000 0.946 595 Q CA 0.766 56.663 55.803 0.156 0.000 0.859 595 Q CB 0.134 28.976 28.738 0.173 0.000 0.946 595 Q HN 0.458 nan 8.270 nan 0.000 0.474 596 Q N 1.510 121.352 119.800 0.071 0.000 2.135 596 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 596 Q C 1.659 177.662 176.000 0.006 0.000 0.981 596 Q CA 1.658 57.482 55.803 0.034 0.000 0.856 596 Q CB 0.123 28.888 28.738 0.045 0.000 0.902 596 Q HN 0.179 nan 8.270 nan 0.000 0.425 597 K N -0.227 120.165 120.400 -0.014 0.000 2.005 597 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 597 K C 1.723 178.286 176.600 -0.061 0.000 1.044 597 K CA 1.040 57.300 56.287 -0.044 0.000 0.942 597 K CB -0.022 32.435 32.500 -0.071 0.000 0.727 597 K HN 0.155 nan 8.250 nan 0.000 0.439 598 E N 1.286 121.423 120.200 -0.105 0.000 2.526 598 E HA -0.151 4.199 4.350 -0.000 0.000 0.205 598 E C 1.342 177.922 176.600 -0.033 0.000 1.104 598 E CA 0.410 56.755 56.400 -0.091 0.000 0.899 598 E CB 0.147 29.762 29.700 -0.141 0.000 0.838 598 E HN 0.227 nan 8.360 nan 0.000 0.564 599 L N 0.390 121.602 121.223 -0.018 0.000 2.630 599 L HA -0.025 4.315 4.340 -0.000 0.000 0.180 599 L C 2.243 179.110 176.870 -0.005 0.000 1.221 599 L CA 1.261 56.100 54.840 -0.003 0.000 0.853 599 L CB -0.815 41.247 42.059 0.005 0.000 1.172 599 L HN 0.067 nan 8.230 nan 0.000 0.508 600 E N 0.085 120.281 120.200 -0.006 0.000 2.219 600 E HA -0.308 4.042 4.350 -0.000 0.000 0.198 600 E C 1.653 178.248 176.600 -0.009 0.000 0.998 600 E CA 1.262 57.659 56.400 -0.005 0.000 0.818 600 E CB -0.439 29.257 29.700 -0.006 0.000 0.741 600 E HN 0.369 nan 8.360 nan 0.000 0.477 601 K N 0.583 120.973 120.400 -0.018 0.000 2.589 601 K HA -0.072 4.248 4.320 -0.000 0.000 0.195 601 K C 1.284 177.876 176.600 -0.013 0.000 1.040 601 K CA 0.842 57.116 56.287 -0.021 0.000 0.950 601 K CB 0.284 32.763 32.500 -0.036 0.000 0.781 601 K HN 0.141 nan 8.250 nan 0.000 0.486 602 V N -1.499 118.411 119.914 -0.007 0.000 3.359 602 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 602 V C 1.880 177.976 176.094 0.005 0.000 1.247 602 V CA 0.372 62.672 62.300 -0.001 0.000 1.145 602 V CB 0.464 32.288 31.823 0.001 0.000 0.906 602 V HN 0.322 nan 8.190 nan 0.000 0.464 603 C N 0.668 119.971 119.300 0.006 0.000 2.576 603 C HA -0.025 4.435 4.460 -0.000 0.000 0.281 603 C C 2.653 177.655 174.990 0.020 0.000 1.292 603 C CA 0.492 59.519 59.018 0.014 0.000 1.697 603 C CB -1.104 26.644 27.740 0.015 0.000 2.109 603 C HN 0.571 nan 8.230 nan 0.000 0.497 604 N N 1.751 120.459 118.700 0.012 0.000 2.184 604 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 604 N C -0.741 174.777 175.510 0.013 0.000 1.011 604 N CA 1.758 54.814 53.050 0.009 0.000 0.867 604 N CB -1.448 37.035 38.487 -0.007 0.000 0.993 604 N HN 0.528 nan 8.380 nan 0.000 0.433 605 P HA 0.034 nan 4.420 nan 0.000 0.227 605 P C 1.308 178.623 177.300 0.024 0.000 1.161 605 P CA 0.711 63.818 63.100 0.013 0.000 0.788 605 P CB 0.235 31.939 31.700 0.006 0.000 0.822 606 I N -0.834 119.754 120.570 0.029 0.000 2.867 606 I HA -0.041 4.129 4.170 -0.000 0.000 0.265 606 I C 2.441 178.594 176.117 0.059 0.000 1.162 606 I CA 0.484 61.804 61.300 0.034 0.000 1.471 606 I CB -0.514 37.501 38.000 0.025 0.000 1.123 606 I HN -0.214 nan 8.210 nan 0.000 0.440 607 I N 0.271 120.887 120.570 0.076 0.000 2.163 607 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 607 I C 1.007 177.239 176.117 0.192 0.000 1.081 607 I CA 1.434 62.823 61.300 0.150 0.000 1.353 607 I CB -1.186 36.901 38.000 0.145 0.000 1.054 607 I HN 0.112 nan 8.210 nan 0.000 0.407 608 T N 2.709 117.323 114.554 0.100 0.000 4.508 608 T HA 0.059 4.409 4.350 -0.000 0.000 0.232 608 T C 1.095 175.837 174.700 0.070 0.000 1.027 608 T CA 0.335 62.478 62.100 0.072 0.000 0.999 608 T CB -0.166 68.706 68.868 0.006 0.000 1.402 608 T HN 0.427 nan 8.240 nan 0.000 1.003 609 K N 0.686 121.143 120.400 0.096 0.000 3.183 609 K HA 0.179 4.499 4.320 -0.000 0.000 0.233 609 K C 1.566 178.203 176.600 0.063 0.000 2.202 609 K CA -0.256 56.067 56.287 0.060 0.000 1.490 609 K CB -0.611 31.913 32.500 0.040 0.000 2.493 609 K HN 0.230 nan 8.250 nan 0.000 0.551 610 L N 0.906 122.164 121.223 0.059 0.000 2.141 610 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 610 L C 1.839 178.714 176.870 0.009 0.000 1.094 610 L CA 1.350 56.199 54.840 0.015 0.000 0.763 610 L CB -0.215 41.838 42.059 -0.009 0.000 0.908 610 L HN 0.376 nan 8.230 nan 0.000 0.437 611 Y N 0.558 120.856 120.300 -0.003 0.000 2.373 611 Y HA -0.160 4.390 4.550 -0.000 0.000 0.293 611 Y C 2.619 178.518 175.900 -0.002 0.000 1.129 611 Y CA 1.591 59.689 58.100 -0.003 0.000 1.226 611 Y CB -0.022 38.436 38.460 -0.003 0.000 1.000 611 Y HN 0.386 nan 8.280 nan 0.000 0.549 612 Q N -1.063 118.830 119.800 0.155 0.000 2.089 612 Q HA -0.009 4.331 4.340 -0.000 0.000 0.195 612 Q C 1.028 177.059 176.000 0.051 0.000 0.963 612 Q CA 0.652 56.510 55.803 0.091 0.000 0.834 612 Q CB -0.125 28.650 28.738 0.062 0.000 0.906 612 Q HN 0.157 nan 8.270 nan 0.000 0.452 613 S N 0.894 116.615 115.700 0.034 0.000 2.580 613 S HA 0.237 4.707 4.470 -0.000 0.000 0.266 613 S C 0.004 174.601 174.600 -0.004 0.000 1.354 613 S CA -0.413 57.794 58.200 0.011 0.000 1.008 613 S CB 0.616 63.818 63.200 0.003 0.000 0.898 613 S HN 0.411 nan 8.310 nan 0.000 0.555 614 A N 0.658 123.473 122.820 -0.010 0.000 2.445 614 A HA 0.566 4.886 4.320 -0.000 0.000 0.242 614 A C 1.381 178.941 177.584 -0.039 0.000 1.075 614 A CA 0.368 52.394 52.037 -0.019 0.000 0.777 614 A CB -0.787 18.205 19.000 -0.013 0.000 1.013 614 A HN 1.528 nan 8.150 nan 0.000 0.493 615 G N 0.668 109.437 108.800 -0.051 0.000 3.405 615 G HA2 0.351 4.311 3.960 -0.000 0.000 0.246 615 G HA3 0.351 4.311 3.960 -0.000 0.000 0.246 615 G C 1.666 176.492 174.900 -0.123 0.000 1.852 615 G CA 0.781 45.838 45.100 -0.072 0.000 1.510 615 G HN 2.984 nan 8.290 nan 0.000 0.570 619 G N 0.362 109.178 108.800 0.026 0.000 5.542 619 G HA2 0.459 4.419 3.960 -0.000 0.000 0.207 619 G HA3 0.459 4.419 3.960 -0.000 0.000 0.207 619 G C 0.487 175.401 174.900 0.023 0.000 0.764 619 G CA 0.309 45.433 45.100 0.040 0.000 0.692 619 G HN 0.726 nan 8.290 nan 0.000 0.330 620 G N 0.000 108.810 108.800 0.017 0.000 5.446 620 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 620 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 620 G CA 0.000 45.106 45.100 0.010 0.000 0.502 620 G HN 0.000 nan 8.290 nan 0.000 0.925