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 3kus_1_A DATA FIRST_RESID 545 DATA SEQUENCE LTASMLASAP PQEQKQMLGE RLFPLIQAMH PTLAGKITGM LLEIDNSELL DATA SEQUENCE HMLESPESLR SKVDEAVAVL QAHQAKEAAQ KA 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 0.000 176.876 176.870 0.010 0.000 1.165 545 L CA 0.000 54.846 54.840 0.009 0.000 0.813 545 L CB 0.000 42.066 42.059 0.012 0.000 0.961 546 T N 1.184 115.743 114.554 0.010 0.000 2.952 546 T HA 0.765 5.109 4.350 -0.011 0.000 0.286 546 T C 1.135 175.842 174.700 0.012 0.000 1.024 546 T CA -0.136 61.970 62.100 0.010 0.000 1.029 546 T CB 1.791 70.664 68.868 0.009 0.000 1.094 546 T HN 0.883 nan 8.240 nan 0.000 0.515 547 A N 1.162 123.990 122.820 0.013 0.000 1.940 547 A HA -0.034 4.280 4.320 -0.011 0.000 0.219 547 A C 2.599 180.189 177.584 0.010 0.000 1.176 547 A CA 2.210 54.255 52.037 0.013 0.000 0.631 547 A CB -1.398 17.610 19.000 0.014 0.000 0.814 547 A HN 0.907 nan 8.150 nan 0.000 0.446 548 S N -0.959 114.746 115.700 0.009 0.000 2.368 548 S HA -0.168 4.295 4.470 -0.011 0.000 0.225 548 S C 2.085 176.689 174.600 0.006 0.000 1.030 548 S CA 1.749 59.953 58.200 0.007 0.000 0.999 548 S CB -0.432 62.771 63.200 0.006 0.000 0.844 548 S HN 0.551 nan 8.310 nan 0.000 0.459 549 M N 0.625 120.229 119.600 0.007 0.000 2.086 549 M HA -0.065 4.408 4.480 -0.011 0.000 0.261 549 M C 2.174 178.478 176.300 0.007 0.000 1.067 549 M CA 1.463 56.767 55.300 0.006 0.000 1.116 549 M CB -0.464 32.141 32.600 0.007 0.000 1.348 549 M HN 0.320 nan 8.290 nan 0.000 0.407 550 L N -0.257 120.971 121.223 0.008 0.000 2.017 550 L HA -0.178 4.155 4.340 -0.011 0.000 0.208 550 L C 2.727 179.601 176.870 0.007 0.000 1.073 550 L CA 1.257 56.102 54.840 0.009 0.000 0.745 550 L CB -0.703 41.362 42.059 0.011 0.000 0.894 550 L HN 0.322 nan 8.230 nan 0.000 0.432 551 A N -1.085 121.739 122.820 0.007 0.000 2.076 551 A HA -0.180 4.133 4.320 -0.011 0.000 0.220 551 A C 2.313 179.899 177.584 0.004 0.000 1.160 551 A CA 1.880 53.921 52.037 0.006 0.000 0.653 551 A CB -0.408 18.595 19.000 0.006 0.000 0.801 551 A HN 0.434 nan 8.150 nan 0.000 0.455 552 S N -0.845 114.857 115.700 0.004 0.000 2.522 552 S HA 0.403 4.866 4.470 -0.011 0.000 0.227 552 S C 0.830 175.431 174.600 0.002 0.000 0.986 552 S CA 0.453 58.654 58.200 0.003 0.000 0.929 552 S CB -0.172 63.030 63.200 0.003 0.000 0.769 552 S HN 0.763 nan 8.310 nan 0.000 0.529 553 A N 2.117 124.938 122.820 0.003 0.000 2.340 553 A HA 0.741 5.054 4.320 -0.011 0.000 0.331 553 A C -2.852 174.733 177.584 0.002 0.000 1.140 553 A CA -2.050 49.988 52.037 0.002 0.000 0.801 553 A CB 0.515 19.516 19.000 0.002 0.000 1.234 553 A HN 0.040 nan 8.150 nan 0.000 0.469 554 P HA 0.227 nan 4.420 nan 0.000 0.272 554 P C -2.047 175.253 177.300 0.001 0.000 1.230 554 P CA -1.104 61.996 63.100 0.000 0.000 0.788 554 P CB 0.127 31.826 31.700 -0.001 0.000 0.949 555 P HA -0.216 nan 4.420 nan 0.000 0.216 555 P C 1.616 178.917 177.300 0.001 0.000 1.153 555 P CA 1.522 64.623 63.100 0.002 0.000 0.858 555 P CB 0.031 31.732 31.700 0.001 0.000 0.789 556 Q N -0.111 119.688 119.800 -0.001 0.000 2.167 556 Q HA -0.159 4.175 4.340 -0.011 0.000 0.202 556 Q C 1.920 177.918 176.000 -0.002 0.000 0.970 556 Q CA 1.561 57.363 55.803 -0.002 0.000 0.855 556 Q CB -0.573 28.163 28.738 -0.003 0.000 0.911 556 Q HN 0.314 nan 8.270 nan 0.000 0.438 557 E N -0.663 119.536 120.200 -0.002 0.000 2.216 557 E HA -0.155 4.188 4.350 -0.011 0.000 0.192 557 E C 1.972 178.572 176.600 0.000 0.000 0.988 557 E CA 0.643 57.041 56.400 -0.003 0.000 0.834 557 E CB 0.062 29.760 29.700 -0.003 0.000 0.772 557 E HN 0.464 nan 8.360 nan 0.000 0.479 558 Q N 0.643 120.445 119.800 0.002 0.000 2.096 558 Q HA -0.169 4.164 4.340 -0.011 0.000 0.204 558 Q C 1.982 177.987 176.000 0.008 0.000 0.982 558 Q CA 0.983 56.789 55.803 0.006 0.000 0.850 558 Q CB 0.058 28.800 28.738 0.007 0.000 0.901 558 Q HN 0.017 nan 8.270 nan 0.000 0.422 559 K N 0.683 121.086 120.400 0.006 0.000 2.057 559 K HA -0.192 4.122 4.320 -0.011 0.000 0.207 559 K C 2.000 178.605 176.600 0.008 0.000 1.049 559 K CA 1.278 57.570 56.287 0.009 0.000 0.931 559 K CB -0.316 32.188 32.500 0.006 0.000 0.714 559 K HN 0.150 nan 8.250 nan 0.000 0.440 560 Q N 0.768 120.568 119.800 0.001 0.000 2.096 560 Q HA -0.063 4.270 4.340 -0.011 0.000 0.204 560 Q C 2.088 178.088 176.000 0.000 0.000 0.982 560 Q CA 1.588 57.388 55.803 -0.006 0.000 0.850 560 Q CB -0.135 28.594 28.738 -0.014 0.000 0.901 560 Q HN 0.297 nan 8.270 nan 0.000 0.422 561 M N -0.837 118.766 119.600 0.004 0.000 2.086 561 M HA -0.178 4.296 4.480 -0.011 0.000 0.261 561 M C 1.712 178.023 176.300 0.018 0.000 1.067 561 M CA 1.480 56.785 55.300 0.009 0.000 1.116 561 M CB -0.063 32.542 32.600 0.008 0.000 1.348 561 M HN 0.350 nan 8.290 nan 0.000 0.407 562 L N -0.576 120.659 121.223 0.021 0.000 2.046 562 L HA -0.131 4.203 4.340 -0.011 0.000 0.208 562 L C 2.603 179.499 176.870 0.043 0.000 1.077 562 L CA 1.410 56.268 54.840 0.029 0.000 0.747 562 L CB -1.233 40.843 42.059 0.028 0.000 0.896 562 L HN 0.476 nan 8.230 nan 0.000 0.432 563 G N -0.725 108.100 108.800 0.043 0.000 2.442 563 G HA2 -0.224 3.730 3.960 -0.011 0.000 0.219 563 G HA3 -0.224 3.730 3.960 -0.011 0.000 0.219 563 G C 1.444 176.399 174.900 0.092 0.000 1.141 563 G CA 0.408 45.548 45.100 0.067 0.000 0.763 563 G HN 0.295 nan 8.290 nan 0.000 0.554 564 E N 0.398 120.628 120.200 0.051 0.000 2.204 564 E HA -0.063 4.280 4.350 -0.011 0.000 0.195 564 E C 2.703 179.359 176.600 0.093 0.000 0.990 564 E CA 0.521 56.955 56.400 0.056 0.000 0.821 564 E CB -0.082 29.628 29.700 0.018 0.000 0.750 564 E HN 0.268 nan 8.360 nan 0.000 0.477 565 R N 0.146 120.689 120.500 0.072 0.000 2.100 565 R HA 0.115 4.448 4.340 -0.011 0.000 0.220 565 R C 2.548 178.890 176.300 0.070 0.000 1.091 565 R CA 0.281 56.419 56.100 0.062 0.000 0.986 565 R CB -0.619 29.704 30.300 0.037 0.000 0.888 565 R HN 0.209 nan 8.270 nan 0.000 0.444 566 L N -0.286 120.987 121.223 0.084 0.000 2.109 566 L HA -0.055 4.279 4.340 -0.011 0.000 0.207 566 L C 2.276 179.202 176.870 0.092 0.000 1.086 566 L CA 0.796 55.679 54.840 0.073 0.000 0.760 566 L CB -0.462 41.640 42.059 0.072 0.000 0.910 566 L HN -0.005 nan 8.230 nan 0.000 0.437 567 F N 1.964 121.919 119.950 0.008 0.000 2.065 567 F HA -0.164 4.358 4.527 -0.008 0.000 0.298 567 F C -0.529 175.277 175.800 0.010 0.000 1.112 567 F CA 1.709 59.715 58.000 0.011 0.000 1.212 567 F CB -1.397 37.609 39.000 0.009 0.000 0.975 567 F HN 0.049 nan 8.300 nan 0.000 0.476 568 P HA -0.162 nan 4.420 nan 0.000 0.218 568 P C 1.914 179.127 177.300 -0.144 0.000 1.148 568 P CA 1.702 64.757 63.100 -0.076 0.000 0.822 568 P CB -0.163 31.565 31.700 0.047 0.000 0.784 569 L N -1.555 119.612 121.223 -0.093 0.000 2.044 569 L HA -0.085 4.248 4.340 -0.011 0.000 0.205 569 L C 2.481 179.282 176.870 -0.115 0.000 1.075 569 L CA 1.268 56.058 54.840 -0.083 0.000 0.747 569 L CB -0.854 41.180 42.059 -0.042 0.000 0.903 569 L HN -0.112 nan 8.230 nan 0.000 0.435 570 I N -0.313 120.177 120.570 -0.133 0.000 2.315 570 I HA -0.288 3.875 4.170 -0.011 0.000 0.248 570 I C 2.753 178.753 176.117 -0.194 0.000 1.117 570 I CA 1.194 62.426 61.300 -0.113 0.000 1.404 570 I CB -0.277 37.679 38.000 -0.074 0.000 1.071 570 I HN 0.396 nan 8.210 nan 0.000 0.419 571 Q N 1.233 120.781 119.800 -0.421 0.000 2.124 571 Q HA -0.228 4.105 4.340 -0.011 0.000 0.202 571 Q C 2.322 178.180 176.000 -0.237 0.000 0.977 571 Q CA 1.843 57.380 55.803 -0.443 0.000 0.850 571 Q CB -0.051 28.217 28.738 -0.783 0.000 0.901 571 Q HN 0.547 nan 8.270 nan 0.000 0.429 572 A N 0.571 123.271 122.820 -0.199 0.000 1.902 572 A HA -0.194 4.120 4.320 -0.011 0.000 0.217 572 A C 2.013 179.495 177.584 -0.169 0.000 1.181 572 A CA 1.674 53.624 52.037 -0.145 0.000 0.623 572 A CB -0.480 18.453 19.000 -0.112 0.000 0.818 572 A HN 0.471 nan 8.150 nan 0.000 0.443 573 M N -1.697 117.790 119.600 -0.187 0.000 2.132 573 M HA -0.051 4.423 4.480 -0.011 0.000 0.263 573 M C 0.124 176.029 176.300 -0.658 0.000 1.065 573 M CA 1.273 56.375 55.300 -0.329 0.000 1.122 573 M CB -0.106 32.394 32.600 -0.166 0.000 1.365 573 M HN 0.466 nan 8.290 nan 0.000 0.411 574 H N -1.987 117.035 119.070 -0.079 0.000 2.538 574 H HA 0.213 4.766 4.556 -0.005 0.000 0.239 574 H C -2.076 173.208 175.328 -0.074 0.000 1.401 574 H CA -1.332 54.680 56.048 -0.060 0.000 1.499 574 H CB 0.360 30.095 29.762 -0.044 0.000 1.624 574 H HN -0.077 nan 8.280 nan 0.000 0.524 575 P HA -0.215 nan 4.420 nan 0.000 0.216 575 P C 1.757 179.068 177.300 0.018 0.000 1.153 575 P CA 1.872 64.955 63.100 -0.030 0.000 0.858 575 P CB 0.241 31.924 31.700 -0.029 0.000 0.789 576 T N -4.027 110.553 114.554 0.044 0.000 3.085 576 T HA 0.044 4.387 4.350 -0.011 0.000 0.263 576 T C 1.288 176.022 174.700 0.057 0.000 1.127 576 T CA 0.693 62.822 62.100 0.049 0.000 1.103 576 T CB -0.789 68.106 68.868 0.045 0.000 0.921 576 T HN 0.063 nan 8.240 nan 0.000 0.510 577 L N -0.121 121.141 121.223 0.065 0.000 2.906 577 L HA 0.557 4.891 4.340 -0.011 0.000 0.255 577 L C 2.644 179.549 176.870 0.059 0.000 1.166 577 L CA 0.060 54.931 54.840 0.052 0.000 0.977 577 L CB -0.217 41.853 42.059 0.018 0.000 1.313 577 L HN 0.230 nan 8.230 nan 0.000 0.549 578 A N 1.115 123.970 122.820 0.058 0.000 1.865 578 A HA -0.146 4.167 4.320 -0.011 0.000 0.217 578 A C 2.318 180.014 177.584 0.186 0.000 1.191 578 A CA 2.190 54.232 52.037 0.007 0.000 0.623 578 A CB -0.996 17.887 19.000 -0.195 0.000 0.826 578 A HN 0.417 nan 8.150 nan 0.000 0.444 579 G N -0.809 108.176 108.800 0.307 0.000 2.408 579 G HA2 -0.189 3.764 3.960 -0.011 0.000 0.217 579 G HA3 -0.189 3.764 3.960 -0.011 0.000 0.217 579 G C 1.644 176.634 174.900 0.151 0.000 1.150 579 G CA 1.397 46.674 45.100 0.295 0.000 0.776 579 G HN 0.512 nan 8.290 nan 0.000 0.542 580 K N 0.410 120.871 120.400 0.101 0.000 2.025 580 K HA 0.057 4.371 4.320 -0.011 0.000 0.207 580 K C 2.359 178.986 176.600 0.044 0.000 1.049 580 K CA 0.672 56.993 56.287 0.057 0.000 0.933 580 K CB -0.370 32.155 32.500 0.041 0.000 0.714 580 K HN 0.195 nan 8.250 nan 0.000 0.438 581 I N 0.940 121.534 120.570 0.040 0.000 2.252 581 I HA -0.214 3.950 4.170 -0.011 0.000 0.245 581 I C 1.823 177.965 176.117 0.042 0.000 1.102 581 I CA 1.474 62.785 61.300 0.018 0.000 1.385 581 I CB -1.435 36.560 38.000 -0.007 0.000 1.064 581 I HN 0.215 nan 8.210 nan 0.000 0.414 582 T N 0.918 115.524 114.554 0.086 0.000 2.684 582 T HA -0.125 4.218 4.350 -0.011 0.000 0.267 582 T C 1.979 176.725 174.700 0.078 0.000 1.036 582 T CA 1.595 63.762 62.100 0.111 0.000 1.148 582 T CB -0.781 68.227 68.868 0.234 0.000 0.863 582 T HN 0.522 nan 8.240 nan 0.000 0.436 583 G N 1.132 109.973 108.800 0.069 0.000 2.440 583 G HA2 -0.211 3.743 3.960 -0.011 0.000 0.218 583 G HA3 -0.211 3.743 3.960 -0.011 0.000 0.218 583 G C 1.576 176.488 174.900 0.020 0.000 1.154 583 G CA 0.802 45.925 45.100 0.038 0.000 0.767 583 G HN 0.411 nan 8.290 nan 0.000 0.552 584 M N -0.490 119.118 119.600 0.015 0.000 2.086 584 M HA -0.001 4.472 4.480 -0.011 0.000 0.261 584 M C 2.456 178.760 176.300 0.005 0.000 1.067 584 M CA 1.030 56.330 55.300 -0.001 0.000 1.116 584 M CB -0.361 32.232 32.600 -0.011 0.000 1.348 584 M HN 0.147 nan 8.290 nan 0.000 0.407 585 L N 0.086 121.319 121.223 0.016 0.000 2.131 585 L HA -0.132 4.201 4.340 -0.011 0.000 0.210 585 L C 2.141 179.025 176.870 0.022 0.000 1.092 585 L CA 1.510 56.362 54.840 0.020 0.000 0.759 585 L CB -0.703 41.372 42.059 0.027 0.000 0.903 585 L HN 0.288 nan 8.230 nan 0.000 0.435 586 L N -0.837 120.401 121.223 0.026 0.000 2.353 586 L HA -0.187 4.147 4.340 -0.011 0.000 0.220 586 L C 2.176 179.055 176.870 0.014 0.000 1.133 586 L CA 0.752 55.606 54.840 0.023 0.000 0.798 586 L CB -0.474 41.600 42.059 0.025 0.000 0.922 586 L HN 0.391 nan 8.230 nan 0.000 0.445 587 E N 0.198 120.403 120.200 0.009 0.000 2.347 587 E HA -0.034 4.310 4.350 -0.011 0.000 0.196 587 E C 0.794 177.397 176.600 0.005 0.000 1.008 587 E CA 0.221 56.623 56.400 0.004 0.000 0.852 587 E CB 0.135 29.833 29.700 -0.003 0.000 0.783 587 E HN 0.476 nan 8.360 nan 0.000 0.505 588 I N 2.161 122.737 120.570 0.009 0.000 2.882 588 I HA -0.058 4.105 4.170 -0.011 0.000 0.286 588 I C 0.530 176.655 176.117 0.013 0.000 1.139 588 I CA -0.410 60.897 61.300 0.011 0.000 1.379 588 I CB 0.369 38.379 38.000 0.017 0.000 1.410 588 I HN -0.137 nan 8.210 nan 0.000 0.594 589 D N 3.557 123.964 120.400 0.011 0.000 2.525 589 D HA -0.060 4.574 4.640 -0.011 0.000 0.235 589 D C 0.913 177.224 176.300 0.019 0.000 1.137 589 D CA 0.522 54.529 54.000 0.012 0.000 0.868 589 D CB 0.264 41.068 40.800 0.008 0.000 1.180 589 D HN 0.471 nan 8.370 nan 0.000 0.465 590 N N 0.418 119.129 118.700 0.017 0.000 2.149 590 N HA -0.190 4.543 4.740 -0.011 0.000 0.188 590 N C 1.790 177.318 175.510 0.030 0.000 1.019 590 N CA 1.124 54.187 53.050 0.022 0.000 0.857 590 N CB 0.078 38.576 38.487 0.017 0.000 0.997 590 N HN 0.373 nan 8.380 nan 0.000 0.426 591 S N 0.835 116.551 115.700 0.026 0.000 2.368 591 S HA -0.197 4.266 4.470 -0.011 0.000 0.225 591 S C 1.839 176.472 174.600 0.055 0.000 1.030 591 S CA 0.989 59.209 58.200 0.033 0.000 0.999 591 S CB -0.303 62.906 63.200 0.016 0.000 0.844 591 S HN 0.341 nan 8.310 nan 0.000 0.459 592 E N 1.009 121.237 120.200 0.046 0.000 2.106 592 E HA -0.035 4.308 4.350 -0.011 0.000 0.192 592 E C 2.047 178.711 176.600 0.106 0.000 0.984 592 E CA 0.943 57.387 56.400 0.073 0.000 0.806 592 E CB -0.212 29.512 29.700 0.040 0.000 0.750 592 E HN 0.593 nan 8.360 nan 0.000 0.458 593 L N 0.522 121.785 121.223 0.067 0.000 2.046 593 L HA -0.195 4.139 4.340 -0.011 0.000 0.208 593 L C 2.541 179.443 176.870 0.053 0.000 1.077 593 L CA 0.773 55.646 54.840 0.055 0.000 0.747 593 L CB -0.358 41.724 42.059 0.039 0.000 0.896 593 L HN 0.231 nan 8.230 nan 0.000 0.432 594 L N -0.884 120.373 121.223 0.057 0.000 2.042 594 L HA -0.294 4.040 4.340 -0.011 0.000 0.210 594 L C 2.791 179.696 176.870 0.057 0.000 1.076 594 L CA 1.386 56.255 54.840 0.049 0.000 0.749 594 L CB -0.843 41.246 42.059 0.049 0.000 0.893 594 L HN 0.426 nan 8.230 nan 0.000 0.432 595 H N 0.226 119.300 119.070 0.007 0.000 2.352 595 H HA -0.201 4.351 4.556 -0.007 0.000 0.299 595 H C 2.274 177.606 175.328 0.007 0.000 1.097 595 H CA 1.930 57.982 56.048 0.006 0.000 1.311 595 H CB 0.062 29.827 29.762 0.005 0.000 1.377 595 H HN 0.294 nan 8.280 nan 0.000 0.504 596 M N 0.252 119.816 119.600 -0.059 0.000 2.213 596 M HA -0.139 4.335 4.480 -0.011 0.000 0.263 596 M C 2.624 178.861 176.300 -0.104 0.000 1.062 596 M CA 0.989 56.229 55.300 -0.100 0.000 1.105 596 M CB -0.056 32.551 32.600 0.012 0.000 1.385 596 M HN 0.218 nan 8.290 nan 0.000 0.417 597 L N 0.149 121.335 121.223 -0.061 0.000 2.265 597 L HA -0.198 4.135 4.340 -0.011 0.000 0.215 597 L C 1.834 178.663 176.870 -0.069 0.000 1.117 597 L CA 1.142 55.955 54.840 -0.045 0.000 0.782 597 L CB -0.389 41.662 42.059 -0.014 0.000 0.914 597 L HN 0.403 nan 8.230 nan 0.000 0.441 598 E N -2.434 117.696 120.200 -0.116 0.000 2.481 598 E HA 0.039 4.382 4.350 -0.011 0.000 0.198 598 E C 0.669 177.172 176.600 -0.161 0.000 1.027 598 E CA -0.036 56.296 56.400 -0.113 0.000 0.900 598 E CB 0.485 30.137 29.700 -0.080 0.000 0.993 598 E HN 0.041 nan 8.360 nan 0.000 0.482 599 S N 1.008 116.563 115.700 -0.242 0.000 2.542 599 S HA 0.323 4.787 4.470 -0.011 0.000 0.245 599 S C -2.136 172.382 174.600 -0.136 0.000 1.325 599 S CA -1.757 56.302 58.200 -0.235 0.000 1.176 599 S CB 0.809 63.722 63.200 -0.479 0.000 1.045 599 S HN -0.168 nan 8.310 nan 0.000 0.481 600 P HA -0.121 nan 4.420 nan 0.000 0.216 600 P C 1.343 178.623 177.300 -0.032 0.000 1.150 600 P CA 1.029 64.100 63.100 -0.049 0.000 0.843 600 P CB 0.223 31.901 31.700 -0.037 0.000 0.787 601 E N -0.649 119.536 120.200 -0.025 0.000 2.106 601 E HA -0.092 4.251 4.350 -0.011 0.000 0.192 601 E C 2.098 178.703 176.600 0.009 0.000 0.984 601 E CA 1.117 57.515 56.400 -0.004 0.000 0.806 601 E CB -0.682 29.021 29.700 0.006 0.000 0.750 601 E HN 0.242 nan 8.360 nan 0.000 0.458 602 S N 1.257 116.960 115.700 0.004 0.000 2.368 602 S HA -0.135 4.328 4.470 -0.011 0.000 0.224 602 S C 1.961 176.577 174.600 0.026 0.000 1.029 602 S CA 0.670 58.897 58.200 0.044 0.000 0.988 602 S CB -0.227 63.025 63.200 0.085 0.000 0.838 602 S HN 0.122 nan 8.310 nan 0.000 0.462 603 L N 2.158 123.377 121.223 -0.007 0.000 2.046 603 L HA -0.022 4.311 4.340 -0.011 0.000 0.208 603 L C 2.288 179.167 176.870 0.015 0.000 1.077 603 L CA 1.764 56.605 54.840 0.002 0.000 0.747 603 L CB -0.588 41.462 42.059 -0.016 0.000 0.896 603 L HN 0.127 nan 8.230 nan 0.000 0.432 604 R N -0.706 119.801 120.500 0.012 0.000 2.081 604 R HA -0.116 4.218 4.340 -0.011 0.000 0.235 604 R C 2.228 178.548 176.300 0.032 0.000 1.131 604 R CA 1.969 58.084 56.100 0.025 0.000 0.960 604 R CB -0.747 29.562 30.300 0.015 0.000 0.856 604 R HN 0.431 nan 8.270 nan 0.000 0.436 605 S N 0.274 115.990 115.700 0.027 0.000 2.368 605 S HA -0.132 4.332 4.470 -0.011 0.000 0.225 605 S C 1.698 176.312 174.600 0.024 0.000 1.030 605 S CA 1.610 59.826 58.200 0.027 0.000 0.999 605 S CB -0.319 62.898 63.200 0.029 0.000 0.844 605 S HN 0.244 nan 8.310 nan 0.000 0.459 606 K N 1.510 121.926 120.400 0.026 0.000 2.057 606 K HA 0.075 4.388 4.320 -0.011 0.000 0.206 606 K C 1.822 178.429 176.600 0.012 0.000 1.050 606 K CA 0.965 57.264 56.287 0.021 0.000 0.935 606 K CB -0.786 31.731 32.500 0.028 0.000 0.715 606 K HN 0.169 nan 8.250 nan 0.000 0.439 607 V N 1.612 121.537 119.914 0.019 0.000 2.343 607 V HA -0.251 3.863 4.120 -0.011 0.000 0.247 607 V C 1.586 177.671 176.094 -0.015 0.000 1.051 607 V CA 2.193 64.502 62.300 0.014 0.000 1.036 607 V CB -0.544 31.316 31.823 0.062 0.000 0.654 607 V HN 0.353 nan 8.190 nan 0.000 0.451 608 D N -0.144 120.266 120.400 0.016 0.000 2.123 608 D HA -0.170 4.463 4.640 -0.011 0.000 0.196 608 D C 2.237 178.523 176.300 -0.023 0.000 0.992 608 D CA 1.353 55.354 54.000 0.003 0.000 0.833 608 D CB -0.158 40.659 40.800 0.028 0.000 0.954 608 D HN 0.571 nan 8.370 nan 0.000 0.455 609 E N 0.496 120.689 120.200 -0.012 0.000 2.051 609 E HA -0.116 4.228 4.350 -0.011 0.000 0.192 609 E C 2.135 178.718 176.600 -0.027 0.000 0.991 609 E CA 1.002 57.393 56.400 -0.014 0.000 0.799 609 E CB -0.068 29.629 29.700 -0.004 0.000 0.748 609 E HN 0.194 nan 8.360 nan 0.000 0.449 610 A N 0.969 123.768 122.820 -0.035 0.000 1.902 610 A HA -0.159 4.154 4.320 -0.011 0.000 0.217 610 A C 2.507 180.048 177.584 -0.071 0.000 1.181 610 A CA 1.265 53.275 52.037 -0.045 0.000 0.623 610 A CB -0.695 18.281 19.000 -0.039 0.000 0.818 610 A HN 0.121 nan 8.150 nan 0.000 0.443 611 V N -0.208 119.632 119.914 -0.123 0.000 2.343 611 V HA -0.239 3.875 4.120 -0.011 0.000 0.247 611 V C 3.051 179.089 176.094 -0.093 0.000 1.051 611 V CA 1.907 64.100 62.300 -0.177 0.000 1.036 611 V CB -1.216 30.383 31.823 -0.373 0.000 0.654 611 V HN 0.624 nan 8.190 nan 0.000 0.451 612 A N -0.292 122.492 122.820 -0.061 0.000 1.902 612 A HA -0.159 4.155 4.320 -0.011 0.000 0.217 612 A C 2.397 179.974 177.584 -0.011 0.000 1.181 612 A CA 2.120 54.140 52.037 -0.028 0.000 0.623 612 A CB -0.663 18.328 19.000 -0.016 0.000 0.818 612 A HN 0.332 nan 8.150 nan 0.000 0.443 613 V N -0.380 119.527 119.914 -0.012 0.000 2.307 613 V HA -0.210 3.904 4.120 -0.011 0.000 0.245 613 V C 2.488 178.598 176.094 0.027 0.000 1.045 613 V CA 1.908 64.211 62.300 0.004 0.000 1.024 613 V CB -0.752 31.064 31.823 -0.012 0.000 0.651 613 V HN 0.587 nan 8.190 nan 0.000 0.449 614 L N 0.007 121.234 121.223 0.006 0.000 2.017 614 L HA -0.221 4.113 4.340 -0.011 0.000 0.208 614 L C 2.463 179.371 176.870 0.064 0.000 1.073 614 L CA 2.005 56.866 54.840 0.034 0.000 0.745 614 L CB -0.718 41.339 42.059 -0.002 0.000 0.894 614 L HN 0.349 nan 8.230 nan 0.000 0.432 615 Q N -0.937 118.875 119.800 0.020 0.000 2.119 615 Q HA -0.121 4.213 4.340 -0.011 0.000 0.201 615 Q C 2.240 178.254 176.000 0.023 0.000 0.972 615 Q CA 1.417 57.229 55.803 0.015 0.000 0.847 615 Q CB -0.324 28.410 28.738 -0.007 0.000 0.903 615 Q HN 0.690 nan 8.270 nan 0.000 0.433 616 A N 0.771 123.610 122.820 0.032 0.000 1.930 616 A HA -0.228 4.085 4.320 -0.011 0.000 0.217 616 A C 1.918 179.531 177.584 0.047 0.000 1.175 616 A CA 1.473 53.528 52.037 0.031 0.000 0.627 616 A CB -0.793 18.225 19.000 0.031 0.000 0.815 616 A HN 0.470 nan 8.150 nan 0.000 0.443 617 H N -0.297 118.767 119.070 -0.010 0.000 2.321 617 H HA -0.115 4.434 4.556 -0.011 0.000 0.300 617 H C 2.061 177.385 175.328 -0.006 0.000 1.087 617 H CA 2.025 58.069 56.048 -0.007 0.000 1.319 617 H CB -0.070 29.687 29.762 -0.007 0.000 1.379 617 H HN 0.616 nan 8.280 nan 0.000 0.501 618 Q N 0.032 119.792 119.800 -0.067 0.000 2.084 618 Q HA -0.072 4.262 4.340 -0.011 0.000 0.202 618 Q C 2.519 178.454 176.000 -0.109 0.000 0.978 618 Q CA 1.199 56.936 55.803 -0.110 0.000 0.844 618 Q CB -0.020 28.718 28.738 0.000 0.000 0.898 618 Q HN 0.511 nan 8.270 nan 0.000 0.426 619 A N 1.534 124.316 122.820 -0.062 0.000 1.929 619 A HA -0.168 4.145 4.320 -0.011 0.000 0.216 619 A C 2.065 179.611 177.584 -0.063 0.000 1.176 619 A CA 1.258 53.266 52.037 -0.048 0.000 0.628 619 A CB -0.359 18.627 19.000 -0.023 0.000 0.816 619 A HN 0.114 nan 8.150 nan 0.000 0.444 620 K N 0.008 120.361 120.400 -0.079 0.000 2.057 620 K HA -0.172 4.141 4.320 -0.011 0.000 0.207 620 K C 1.569 178.107 176.600 -0.105 0.000 1.049 620 K CA 1.645 57.886 56.287 -0.077 0.000 0.931 620 K CB -0.261 32.203 32.500 -0.060 0.000 0.714 620 K HN 0.406 nan 8.250 nan 0.000 0.440 621 E N 0.625 120.716 120.200 -0.182 0.000 2.077 621 E HA -0.130 4.214 4.350 -0.011 0.000 0.193 621 E C 2.032 178.573 176.600 -0.098 0.000 0.989 621 E CA 1.173 57.471 56.400 -0.170 0.000 0.800 621 E CB -0.294 29.244 29.700 -0.269 0.000 0.746 621 E HN 0.440 nan 8.360 nan 0.000 0.452 622 A N 1.621 124.389 122.820 -0.087 0.000 1.877 622 A HA -0.126 4.188 4.320 -0.011 0.000 0.216 622 A C 2.447 180.008 177.584 -0.040 0.000 1.186 622 A CA 2.240 54.245 52.037 -0.052 0.000 0.620 622 A CB -0.656 18.319 19.000 -0.042 0.000 0.822 622 A HN 0.274 nan 8.150 nan 0.000 0.443 623 A N -0.865 121.931 122.820 -0.041 0.000 1.933 623 A HA -0.225 4.088 4.320 -0.011 0.000 0.218 623 A C 2.113 179.681 177.584 -0.027 0.000 1.175 623 A CA 1.707 53.727 52.037 -0.029 0.000 0.628 623 A CB -0.568 18.416 19.000 -0.027 0.000 0.814 623 A HN 0.664 nan 8.150 nan 0.000 0.444 624 Q N -0.798 118.981 119.800 -0.034 0.000 2.167 624 Q HA -0.109 4.225 4.340 -0.011 0.000 0.202 624 Q C 1.728 177.714 176.000 -0.023 0.000 0.970 624 Q CA 1.521 57.308 55.803 -0.027 0.000 0.855 624 Q CB -0.067 28.652 28.738 -0.032 0.000 0.911 624 Q HN 0.649 nan 8.270 nan 0.000 0.438 625 K N -0.291 120.093 120.400 -0.026 0.000 2.352 625 K HA 0.183 4.497 4.320 -0.011 0.000 0.194 625 K C 0.673 177.263 176.600 -0.016 0.000 1.038 625 K CA 0.101 56.376 56.287 -0.020 0.000 1.023 625 K CB 0.481 32.967 32.500 -0.023 0.000 0.840 625 K HN 0.055 nan 8.250 nan 0.000 0.519 626 A N 0.000 122.810 122.820 -0.017 0.000 2.254 626 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 626 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 626 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 626 A HN 0.000 nan 8.150 nan 0.000 0.486