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 3kut_1_B DATA FIRST_RESID 545 DATA SEQUENCE LTASMLASAP PQEQKQMLGE RLFPLIQAMH PTLAGKITGM LLEIDNSELL DATA SEQUENCE HMLESPESLR SKVDEAVAVL QAHQAKEAA 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 545 L HA 0.000 nan 4.340 nan 0.000 0.249 545 L C 0.000 176.878 176.870 0.013 0.000 1.165 545 L CA 0.000 54.848 54.840 0.013 0.000 0.813 545 L CB 0.000 42.068 42.059 0.015 0.000 0.961 546 T N 0.865 115.425 114.554 0.011 0.000 2.912 546 T HA 0.750 5.100 4.350 -0.000 0.000 0.280 546 T C 1.249 175.956 174.700 0.011 0.000 0.989 546 T CA -0.045 62.062 62.100 0.011 0.000 0.995 546 T CB 1.680 70.553 68.868 0.009 0.000 1.077 546 T HN 0.774 nan 8.240 nan 0.000 0.531 547 A N 1.087 123.914 122.820 0.010 0.000 1.902 547 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 547 A C 2.877 180.466 177.584 0.007 0.000 1.181 547 A CA 2.270 54.312 52.037 0.009 0.000 0.623 547 A CB -1.747 17.259 19.000 0.009 0.000 0.818 547 A HN 1.246 nan 8.150 nan 0.000 0.443 548 S N -0.617 115.087 115.700 0.006 0.000 2.383 548 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 548 S C 2.087 176.690 174.600 0.005 0.000 1.026 548 S CA 1.764 59.967 58.200 0.005 0.000 0.981 548 S CB -0.450 62.753 63.200 0.005 0.000 0.818 548 S HN 0.502 nan 8.310 nan 0.000 0.472 549 M N 0.452 120.056 119.600 0.006 0.000 2.065 549 M HA -0.061 4.419 4.480 -0.000 0.000 0.259 549 M C 2.136 178.439 176.300 0.006 0.000 1.071 549 M CA 1.371 56.675 55.300 0.006 0.000 1.109 549 M CB -0.506 32.098 32.600 0.007 0.000 1.313 549 M HN 0.382 nan 8.290 nan 0.000 0.408 550 L N -0.380 120.847 121.223 0.007 0.000 2.131 550 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 550 L C 2.639 179.513 176.870 0.005 0.000 1.092 550 L CA 0.972 55.816 54.840 0.007 0.000 0.759 550 L CB -0.831 41.233 42.059 0.009 0.000 0.903 550 L HN 0.335 nan 8.230 nan 0.000 0.435 551 A N -1.344 121.479 122.820 0.005 0.000 2.121 551 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 551 A C 2.316 179.902 177.584 0.003 0.000 1.154 551 A CA 1.486 53.526 52.037 0.004 0.000 0.679 551 A CB -0.270 18.733 19.000 0.004 0.000 0.795 551 A HN 0.326 nan 8.150 nan 0.000 0.458 552 S N -1.000 114.702 115.700 0.003 0.000 2.575 552 S HA 0.522 4.991 4.470 -0.000 0.000 0.215 552 S C 0.515 175.116 174.600 0.001 0.000 0.966 552 S CA 0.436 58.637 58.200 0.002 0.000 0.911 552 S CB -0.087 63.114 63.200 0.002 0.000 0.780 552 S HN 0.737 nan 8.310 nan 0.000 0.514 553 A N 2.548 125.369 122.820 0.002 0.000 2.414 553 A HA 0.754 5.074 4.320 -0.000 0.000 0.306 553 A C -2.876 174.709 177.584 0.001 0.000 1.054 553 A CA -1.916 50.122 52.037 0.001 0.000 0.724 553 A CB 1.030 20.030 19.000 0.001 0.000 1.267 553 A HN 0.054 nan 8.150 nan 0.000 0.418 554 P HA 0.235 nan 4.420 nan 0.000 0.272 554 P C -2.146 175.155 177.300 0.001 0.000 1.240 554 P CA -1.096 62.004 63.100 0.000 0.000 0.791 554 P CB 0.206 31.906 31.700 -0.001 0.000 0.978 555 P HA -0.221 nan 4.420 nan 0.000 0.217 555 P C 1.754 179.055 177.300 0.002 0.000 1.158 555 P CA 1.912 65.014 63.100 0.002 0.000 0.887 555 P CB -0.155 31.546 31.700 0.001 0.000 0.792 556 Q N -0.514 119.286 119.800 -0.000 0.000 2.167 556 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 556 Q C 2.044 178.043 176.000 -0.002 0.000 0.970 556 Q CA 1.337 57.139 55.803 -0.001 0.000 0.855 556 Q CB -0.521 28.215 28.738 -0.003 0.000 0.911 556 Q HN 0.519 nan 8.270 nan 0.000 0.438 557 E N 0.498 120.697 120.200 -0.002 0.000 2.158 557 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 557 E C 2.061 178.661 176.600 -0.000 0.000 0.982 557 E CA 0.338 56.736 56.400 -0.003 0.000 0.823 557 E CB 0.082 29.780 29.700 -0.003 0.000 0.766 557 E HN 0.410 nan 8.360 nan 0.000 0.468 558 Q N 0.742 120.544 119.800 0.002 0.000 2.061 558 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 558 Q C 2.069 178.074 176.000 0.007 0.000 0.984 558 Q CA 1.070 56.876 55.803 0.005 0.000 0.846 558 Q CB -0.000 28.742 28.738 0.006 0.000 0.902 558 Q HN 0.024 nan 8.270 nan 0.000 0.421 559 K N 0.719 121.123 120.400 0.006 0.000 2.063 559 K HA -0.209 4.110 4.320 -0.000 0.000 0.208 559 K C 2.011 178.616 176.600 0.008 0.000 1.048 559 K CA 1.388 57.680 56.287 0.009 0.000 0.928 559 K CB -0.349 32.155 32.500 0.007 0.000 0.713 559 K HN 0.169 nan 8.250 nan 0.000 0.442 560 Q N 0.769 120.569 119.800 0.000 0.000 2.084 560 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 560 Q C 2.086 178.085 176.000 -0.002 0.000 0.978 560 Q CA 1.617 57.416 55.803 -0.007 0.000 0.844 560 Q CB -0.106 28.623 28.738 -0.015 0.000 0.898 560 Q HN 0.280 nan 8.270 nan 0.000 0.426 561 M N -0.720 118.881 119.600 0.003 0.000 2.080 561 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 561 M C 2.010 178.319 176.300 0.016 0.000 1.068 561 M CA 1.412 56.716 55.300 0.007 0.000 1.109 561 M CB -0.292 32.312 32.600 0.007 0.000 1.342 561 M HN 0.247 nan 8.290 nan 0.000 0.405 562 L N -0.661 120.574 121.223 0.019 0.000 2.056 562 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 562 L C 2.703 179.597 176.870 0.040 0.000 1.078 562 L CA 1.310 56.167 54.840 0.027 0.000 0.749 562 L CB -1.174 40.900 42.059 0.026 0.000 0.901 562 L HN 0.408 nan 8.230 nan 0.000 0.433 563 G N -0.658 108.166 108.800 0.040 0.000 2.422 563 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 563 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 563 G C 1.448 176.398 174.900 0.085 0.000 1.146 563 G CA 0.385 45.523 45.100 0.064 0.000 0.769 563 G HN 0.286 nan 8.290 nan 0.000 0.547 564 E N 0.455 120.681 120.200 0.044 0.000 2.153 564 E HA -0.075 4.274 4.350 -0.000 0.000 0.194 564 E C 2.709 179.359 176.600 0.083 0.000 0.988 564 E CA 0.573 57.000 56.400 0.045 0.000 0.811 564 E CB -0.091 29.616 29.700 0.011 0.000 0.746 564 E HN 0.283 nan 8.360 nan 0.000 0.466 565 R N 0.154 120.694 120.500 0.067 0.000 2.100 565 R HA 0.110 4.450 4.340 -0.000 0.000 0.220 565 R C 2.570 178.912 176.300 0.070 0.000 1.091 565 R CA 0.275 56.410 56.100 0.059 0.000 0.986 565 R CB -0.663 29.659 30.300 0.036 0.000 0.888 565 R HN 0.209 nan 8.270 nan 0.000 0.444 566 L N -0.205 121.067 121.223 0.082 0.000 2.109 566 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 566 L C 2.296 179.224 176.870 0.096 0.000 1.086 566 L CA 0.863 55.746 54.840 0.072 0.000 0.760 566 L CB -0.455 41.645 42.059 0.068 0.000 0.910 566 L HN -0.004 nan 8.230 nan 0.000 0.437 567 F N 1.862 121.815 119.950 0.005 0.000 2.095 567 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 567 F C -0.527 175.278 175.800 0.008 0.000 1.104 567 F CA 1.663 59.668 58.000 0.008 0.000 1.232 567 F CB -1.329 37.675 39.000 0.007 0.000 0.987 567 F HN 0.052 nan 8.300 nan 0.000 0.475 568 P HA -0.148 nan 4.420 nan 0.000 0.218 568 P C 1.884 179.117 177.300 -0.112 0.000 1.149 568 P CA 1.609 64.691 63.100 -0.031 0.000 0.817 568 P CB -0.140 31.600 31.700 0.067 0.000 0.785 569 L N -1.443 119.736 121.223 -0.073 0.000 2.044 569 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 569 L C 2.456 179.260 176.870 -0.110 0.000 1.075 569 L CA 1.345 56.140 54.840 -0.075 0.000 0.747 569 L CB -0.885 41.150 42.059 -0.040 0.000 0.903 569 L HN -0.105 nan 8.230 nan 0.000 0.435 570 I N -0.348 120.144 120.570 -0.129 0.000 2.315 570 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 570 I C 2.749 178.747 176.117 -0.199 0.000 1.117 570 I CA 1.186 62.415 61.300 -0.118 0.000 1.404 570 I CB -0.298 37.653 38.000 -0.082 0.000 1.071 570 I HN 0.403 nan 8.210 nan 0.000 0.419 571 Q N 1.273 120.830 119.800 -0.405 0.000 2.124 571 Q HA -0.234 4.105 4.340 -0.000 0.000 0.202 571 Q C 2.331 178.196 176.000 -0.225 0.000 0.977 571 Q CA 1.896 57.446 55.803 -0.422 0.000 0.850 571 Q CB -0.063 28.268 28.738 -0.678 0.000 0.901 571 Q HN 0.547 nan 8.270 nan 0.000 0.429 572 A N 0.568 123.276 122.820 -0.187 0.000 1.902 572 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 572 A C 2.014 179.496 177.584 -0.170 0.000 1.181 572 A CA 1.745 53.699 52.037 -0.139 0.000 0.623 572 A CB -0.496 18.439 19.000 -0.107 0.000 0.818 572 A HN 0.479 nan 8.150 nan 0.000 0.443 573 M N -1.779 117.703 119.600 -0.196 0.000 2.099 573 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 573 M C 0.168 176.074 176.300 -0.657 0.000 1.067 573 M CA 1.287 56.378 55.300 -0.348 0.000 1.124 573 M CB -0.103 32.377 32.600 -0.200 0.000 1.353 573 M HN 0.467 nan 8.290 nan 0.000 0.410 574 H N -1.977 117.043 119.070 -0.083 0.000 2.538 574 H HA 0.214 4.770 4.556 -0.000 0.000 0.239 574 H C -2.070 173.209 175.328 -0.081 0.000 1.401 574 H CA -1.336 54.672 56.048 -0.067 0.000 1.499 574 H CB 0.368 30.099 29.762 -0.052 0.000 1.624 574 H HN -0.073 nan 8.280 nan 0.000 0.524 575 P HA -0.226 nan 4.420 nan 0.000 0.217 575 P C 1.701 179.004 177.300 0.005 0.000 1.151 575 P CA 1.943 65.022 63.100 -0.036 0.000 0.849 575 P CB 0.240 31.921 31.700 -0.031 0.000 0.787 576 T N -4.388 110.186 114.554 0.034 0.000 3.088 576 T HA 0.074 4.424 4.350 -0.000 0.000 0.259 576 T C 1.242 175.970 174.700 0.047 0.000 1.122 576 T CA 0.607 62.732 62.100 0.041 0.000 1.095 576 T CB -0.689 68.202 68.868 0.038 0.000 0.930 576 T HN 0.067 nan 8.240 nan 0.000 0.508 577 L N -0.203 121.051 121.223 0.051 0.000 2.906 577 L HA 0.557 4.897 4.340 -0.000 0.000 0.255 577 L C 2.590 179.484 176.870 0.039 0.000 1.166 577 L CA 0.041 54.904 54.840 0.038 0.000 0.977 577 L CB -0.161 41.901 42.059 0.005 0.000 1.313 577 L HN 0.222 nan 8.230 nan 0.000 0.549 578 A N 1.105 123.937 122.820 0.021 0.000 1.873 578 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 578 A C 2.315 179.983 177.584 0.141 0.000 1.193 578 A CA 2.239 54.238 52.037 -0.062 0.000 0.629 578 A CB -1.046 17.740 19.000 -0.357 0.000 0.826 578 A HN 0.416 nan 8.150 nan 0.000 0.447 579 G N -0.622 108.355 108.800 0.296 0.000 2.402 579 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 579 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 579 G C 1.644 176.636 174.900 0.154 0.000 1.162 579 G CA 1.501 46.783 45.100 0.304 0.000 0.777 579 G HN 0.541 nan 8.290 nan 0.000 0.539 580 K N 0.748 121.207 120.400 0.099 0.000 2.025 580 K HA 0.083 4.403 4.320 -0.000 0.000 0.207 580 K C 2.389 179.014 176.600 0.042 0.000 1.049 580 K CA 0.979 57.301 56.287 0.057 0.000 0.933 580 K CB -0.577 31.946 32.500 0.039 0.000 0.714 580 K HN 0.363 nan 8.250 nan 0.000 0.438 581 I N 0.370 120.960 120.570 0.032 0.000 2.226 581 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 581 I C 1.885 178.024 176.117 0.036 0.000 1.100 581 I CA 1.640 62.946 61.300 0.011 0.000 1.374 581 I CB -0.542 37.450 38.000 -0.013 0.000 1.057 581 I HN 0.216 nan 8.210 nan 0.000 0.413 582 T N 0.533 115.133 114.554 0.076 0.000 2.720 582 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 582 T C 1.948 176.694 174.700 0.078 0.000 1.037 582 T CA 1.530 63.693 62.100 0.104 0.000 1.144 582 T CB -0.791 68.211 68.868 0.224 0.000 0.864 582 T HN 0.592 nan 8.240 nan 0.000 0.444 583 G N 1.152 109.995 108.800 0.072 0.000 2.440 583 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 583 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 583 G C 1.568 176.482 174.900 0.024 0.000 1.154 583 G CA 0.782 45.907 45.100 0.043 0.000 0.767 583 G HN 0.409 nan 8.290 nan 0.000 0.552 584 M N -0.476 119.135 119.600 0.017 0.000 2.086 584 M HA 0.007 4.487 4.480 -0.000 0.000 0.261 584 M C 2.475 178.778 176.300 0.005 0.000 1.067 584 M CA 1.026 56.326 55.300 0.001 0.000 1.116 584 M CB -0.382 32.212 32.600 -0.010 0.000 1.348 584 M HN 0.144 nan 8.290 nan 0.000 0.407 585 L N 0.140 121.371 121.223 0.014 0.000 2.083 585 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 585 L C 2.156 179.038 176.870 0.019 0.000 1.083 585 L CA 1.526 56.376 54.840 0.016 0.000 0.752 585 L CB -0.695 41.377 42.059 0.022 0.000 0.899 585 L HN 0.294 nan 8.230 nan 0.000 0.433 586 L N -0.882 120.355 121.223 0.024 0.000 2.450 586 L HA -0.189 4.151 4.340 -0.000 0.000 0.224 586 L C 2.090 178.968 176.870 0.014 0.000 1.149 586 L CA 0.813 55.666 54.840 0.022 0.000 0.816 586 L CB -0.424 41.650 42.059 0.026 0.000 0.932 586 L HN 0.394 nan 8.230 nan 0.000 0.449 587 E N 0.355 120.560 120.200 0.009 0.000 2.435 587 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 587 E C 0.985 177.588 176.600 0.005 0.000 1.029 587 E CA -0.004 56.399 56.400 0.004 0.000 0.865 587 E CB 0.157 29.855 29.700 -0.003 0.000 0.833 587 E HN 0.553 nan 8.360 nan 0.000 0.510 588 I N -0.630 119.946 120.570 0.009 0.000 3.079 588 I HA 0.168 4.338 4.170 -0.000 0.000 0.295 588 I C 0.235 176.360 176.117 0.014 0.000 1.094 588 I CA -0.687 60.619 61.300 0.011 0.000 1.295 588 I CB 0.666 38.675 38.000 0.014 0.000 1.443 588 I HN -0.275 nan 8.210 nan 0.000 0.607 589 D N 2.103 122.511 120.400 0.014 0.000 2.443 589 D HA 0.002 4.642 4.640 -0.000 0.000 0.239 589 D C 0.981 177.293 176.300 0.021 0.000 1.136 589 D CA 0.442 54.451 54.000 0.015 0.000 0.879 589 D CB 0.598 41.405 40.800 0.012 0.000 1.195 589 D HN 0.632 nan 8.370 nan 0.000 0.443 590 N N 0.755 119.467 118.700 0.019 0.000 2.149 590 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 590 N C 1.724 177.252 175.510 0.030 0.000 1.019 590 N CA 1.087 54.150 53.050 0.022 0.000 0.857 590 N CB 0.020 38.517 38.487 0.017 0.000 0.997 590 N HN 0.451 nan 8.380 nan 0.000 0.426 591 S N 1.211 116.928 115.700 0.028 0.000 2.370 591 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 591 S C 1.664 176.300 174.600 0.061 0.000 1.033 591 S CA 1.027 59.247 58.200 0.034 0.000 1.011 591 S CB -0.456 62.754 63.200 0.016 0.000 0.852 591 S HN 0.356 nan 8.310 nan 0.000 0.457 592 E N 1.498 121.733 120.200 0.057 0.000 2.077 592 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 592 E C 2.171 178.829 176.600 0.096 0.000 0.989 592 E CA 1.281 57.735 56.400 0.090 0.000 0.800 592 E CB -0.461 29.276 29.700 0.062 0.000 0.746 592 E HN 0.496 nan 8.360 nan 0.000 0.452 593 L N 0.682 121.940 121.223 0.059 0.000 2.046 593 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 593 L C 2.503 179.398 176.870 0.042 0.000 1.077 593 L CA 0.941 55.806 54.840 0.042 0.000 0.747 593 L CB -0.388 41.690 42.059 0.033 0.000 0.896 593 L HN 0.158 nan 8.230 nan 0.000 0.432 594 L N -1.120 120.136 121.223 0.055 0.000 2.083 594 L HA -0.268 4.072 4.340 -0.000 0.000 0.209 594 L C 2.733 179.648 176.870 0.075 0.000 1.083 594 L CA 1.272 56.145 54.840 0.054 0.000 0.752 594 L CB -0.772 41.319 42.059 0.053 0.000 0.899 594 L HN 0.402 nan 8.230 nan 0.000 0.433 595 H N 0.050 119.124 119.070 0.007 0.000 2.357 595 H HA -0.153 4.403 4.556 -0.000 0.000 0.301 595 H C 2.296 177.628 175.328 0.007 0.000 1.082 595 H CA 1.530 57.582 56.048 0.006 0.000 1.342 595 H CB 0.149 29.914 29.762 0.005 0.000 1.389 595 H HN 0.285 nan 8.280 nan 0.000 0.511 596 M N 0.406 119.922 119.600 -0.139 0.000 2.279 596 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 596 M C 2.347 178.570 176.300 -0.129 0.000 1.062 596 M CA 0.962 56.156 55.300 -0.177 0.000 1.099 596 M CB 0.025 32.590 32.600 -0.059 0.000 1.394 596 M HN 0.251 nan 8.290 nan 0.000 0.426 597 L N 0.157 121.338 121.223 -0.071 0.000 2.465 597 L HA -0.149 4.191 4.340 -0.000 0.000 0.224 597 L C 1.767 178.605 176.870 -0.053 0.000 1.145 597 L CA 0.891 55.705 54.840 -0.042 0.000 0.834 597 L CB -0.308 41.745 42.059 -0.009 0.000 0.944 597 L HN 0.419 nan 8.230 nan 0.000 0.451 598 E N -2.144 118.003 120.200 -0.088 0.000 2.660 598 E HA 0.086 4.436 4.350 -0.000 0.000 0.216 598 E C 0.389 176.916 176.600 -0.122 0.000 0.986 598 E CA -0.104 56.253 56.400 -0.071 0.000 1.037 598 E CB 0.704 30.394 29.700 -0.016 0.000 1.041 598 E HN 0.049 nan 8.360 nan 0.000 0.480 599 S N 1.351 116.918 115.700 -0.222 0.000 2.524 599 S HA 0.308 4.778 4.470 -0.000 0.000 0.227 599 S C -2.191 172.314 174.600 -0.159 0.000 1.304 599 S CA -1.467 56.592 58.200 -0.235 0.000 1.185 599 S CB 1.157 64.053 63.200 -0.507 0.000 1.104 599 S HN -0.138 nan 8.310 nan 0.000 0.475 600 P HA -0.131 nan 4.420 nan 0.000 0.216 600 P C 1.091 178.361 177.300 -0.049 0.000 1.150 600 P CA 1.207 64.270 63.100 -0.061 0.000 0.843 600 P CB 0.207 31.882 31.700 -0.042 0.000 0.787 601 E N -0.750 119.425 120.200 -0.042 0.000 2.077 601 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 601 E C 2.082 178.670 176.600 -0.020 0.000 0.989 601 E CA 1.258 57.645 56.400 -0.021 0.000 0.800 601 E CB -0.448 29.249 29.700 -0.005 0.000 0.746 601 E HN 0.216 nan 8.360 nan 0.000 0.452 602 S N 1.035 116.708 115.700 -0.047 0.000 2.368 602 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 602 S C 1.919 176.501 174.600 -0.031 0.000 1.030 602 S CA 0.733 58.914 58.200 -0.032 0.000 0.999 602 S CB -0.199 62.941 63.200 -0.101 0.000 0.844 602 S HN 0.135 nan 8.310 nan 0.000 0.459 603 L N 2.063 123.252 121.223 -0.056 0.000 2.046 603 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 603 L C 2.275 179.140 176.870 -0.008 0.000 1.077 603 L CA 1.725 56.546 54.840 -0.031 0.000 0.747 603 L CB -0.633 41.402 42.059 -0.041 0.000 0.896 603 L HN 0.091 nan 8.230 nan 0.000 0.432 604 R N -0.458 120.037 120.500 -0.009 0.000 2.083 604 R HA -0.124 4.215 4.340 -0.000 0.000 0.237 604 R C 2.251 178.562 176.300 0.018 0.000 1.137 604 R CA 2.113 58.218 56.100 0.008 0.000 0.951 604 R CB -0.939 29.361 30.300 -0.001 0.000 0.851 604 R HN 0.460 nan 8.270 nan 0.000 0.434 605 S N 0.290 115.997 115.700 0.012 0.000 2.356 605 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 605 S C 1.714 176.323 174.600 0.015 0.000 1.032 605 S CA 1.576 59.785 58.200 0.015 0.000 1.005 605 S CB -0.338 62.872 63.200 0.017 0.000 0.867 605 S HN 0.223 nan 8.310 nan 0.000 0.449 606 K N 1.545 121.953 120.400 0.013 0.000 2.097 606 K HA 0.076 4.396 4.320 -0.000 0.000 0.205 606 K C 1.813 178.416 176.600 0.006 0.000 1.050 606 K CA 0.940 57.234 56.287 0.011 0.000 0.938 606 K CB -0.801 31.707 32.500 0.013 0.000 0.718 606 K HN 0.188 nan 8.250 nan 0.000 0.442 607 V N 1.481 121.404 119.914 0.014 0.000 2.358 607 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 607 V C 1.571 177.663 176.094 -0.003 0.000 1.047 607 V CA 2.123 64.433 62.300 0.016 0.000 1.035 607 V CB -0.515 31.347 31.823 0.064 0.000 0.658 607 V HN 0.329 nan 8.190 nan 0.000 0.452 608 D N -0.296 120.118 120.400 0.022 0.000 2.123 608 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 608 D C 2.162 178.452 176.300 -0.016 0.000 0.992 608 D CA 1.571 55.578 54.000 0.012 0.000 0.833 608 D CB -0.151 40.666 40.800 0.028 0.000 0.954 608 D HN 0.613 nan 8.370 nan 0.000 0.455 609 E N 0.487 120.682 120.200 -0.009 0.000 2.051 609 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 609 E C 2.019 178.604 176.600 -0.026 0.000 0.991 609 E CA 1.130 57.523 56.400 -0.012 0.000 0.799 609 E CB -0.030 29.667 29.700 -0.004 0.000 0.748 609 E HN 0.154 nan 8.360 nan 0.000 0.449 610 A N 0.681 123.482 122.820 -0.033 0.000 1.892 610 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 610 A C 2.443 179.985 177.584 -0.069 0.000 1.188 610 A CA 1.795 53.805 52.037 -0.044 0.000 0.631 610 A CB -0.874 18.102 19.000 -0.041 0.000 0.822 610 A HN 0.251 nan 8.150 nan 0.000 0.447 611 V N -0.290 119.555 119.914 -0.115 0.000 2.343 611 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 611 V C 3.044 179.088 176.094 -0.084 0.000 1.051 611 V CA 2.032 64.234 62.300 -0.163 0.000 1.036 611 V CB -1.263 30.373 31.823 -0.311 0.000 0.654 611 V HN 0.641 nan 8.190 nan 0.000 0.451 612 A N -0.352 122.436 122.820 -0.054 0.000 1.898 612 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 612 A C 2.388 179.966 177.584 -0.010 0.000 1.181 612 A CA 1.958 53.980 52.037 -0.025 0.000 0.620 612 A CB -0.631 18.361 19.000 -0.014 0.000 0.819 612 A HN 0.328 nan 8.150 nan 0.000 0.442 613 V N -0.251 119.656 119.914 -0.012 0.000 2.295 613 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 613 V C 2.497 178.606 176.094 0.024 0.000 1.049 613 V CA 1.948 64.249 62.300 0.002 0.000 1.024 613 V CB -0.799 31.015 31.823 -0.016 0.000 0.648 613 V HN 0.594 nan 8.190 nan 0.000 0.447 614 L N 0.061 121.288 121.223 0.006 0.000 2.012 614 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 614 L C 2.509 179.412 176.870 0.054 0.000 1.073 614 L CA 2.113 56.974 54.840 0.034 0.000 0.748 614 L CB -0.901 41.156 42.059 -0.003 0.000 0.891 614 L HN 0.323 nan 8.230 nan 0.000 0.431 615 Q N -0.159 119.650 119.800 0.015 0.000 2.061 615 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 615 Q C 2.108 178.120 176.000 0.020 0.000 0.984 615 Q CA 2.188 57.996 55.803 0.009 0.000 0.846 615 Q CB -0.312 28.420 28.738 -0.009 0.000 0.902 615 Q HN 0.654 nan 8.270 nan 0.000 0.421 616 A N 0.410 123.249 122.820 0.032 0.000 1.930 616 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 616 A C 2.110 179.726 177.584 0.054 0.000 1.175 616 A CA 1.586 53.644 52.037 0.034 0.000 0.627 616 A CB -1.007 18.014 19.000 0.035 0.000 0.815 616 A HN 0.660 nan 8.150 nan 0.000 0.443 617 H N -0.474 118.590 119.070 -0.011 0.000 2.357 617 H HA -0.067 4.489 4.556 0.000 0.000 0.301 617 H C 2.016 177.340 175.328 -0.007 0.000 1.082 617 H CA 1.795 57.838 56.048 -0.008 0.000 1.342 617 H CB 0.015 29.773 29.762 -0.008 0.000 1.389 617 H HN 0.614 nan 8.280 nan 0.000 0.511 618 Q N -0.026 119.737 119.800 -0.062 0.000 2.119 618 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 618 Q C 2.519 178.457 176.000 -0.103 0.000 0.972 618 Q CA 0.936 56.676 55.803 -0.106 0.000 0.847 618 Q CB 0.040 28.770 28.738 -0.014 0.000 0.903 618 Q HN 0.487 nan 8.270 nan 0.000 0.433 619 A N 1.599 124.381 122.820 -0.063 0.000 1.902 619 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 619 A C 2.077 179.621 177.584 -0.067 0.000 1.181 619 A CA 1.359 53.367 52.037 -0.049 0.000 0.623 619 A CB -0.364 18.621 19.000 -0.025 0.000 0.818 619 A HN 0.074 nan 8.150 nan 0.000 0.443 620 K N -0.367 119.982 120.400 -0.086 0.000 2.155 620 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 620 K C 1.603 178.131 176.600 -0.120 0.000 1.052 620 K CA 1.285 57.521 56.287 -0.084 0.000 0.948 620 K CB -0.129 32.333 32.500 -0.063 0.000 0.728 620 K HN 0.460 nan 8.250 nan 0.000 0.448 621 E N 0.196 120.273 120.200 -0.205 0.000 2.158 621 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 621 E C 1.859 178.393 176.600 -0.109 0.000 0.982 621 E CA 0.806 57.090 56.400 -0.194 0.000 0.823 621 E CB -0.031 29.479 29.700 -0.317 0.000 0.766 621 E HN 0.342 nan 8.360 nan 0.000 0.468 622 A N 1.623 124.387 122.820 -0.092 0.000 2.015 622 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 622 A C 1.598 179.156 177.584 -0.042 0.000 1.163 622 A CA 1.165 53.168 52.037 -0.055 0.000 0.646 622 A CB -0.246 18.727 19.000 -0.045 0.000 0.806 622 A HN 0.222 nan 8.150 nan 0.000 0.448 623 A N 0.000 122.793 122.820 -0.046 0.000 2.254 623 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 623 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 623 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 623 A HN 0.000 nan 8.150 nan 0.000 0.486