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 3kui_1_A DATA FIRST_RESID 545 DATA SEQUENCE LTASMLASAP PQEQKQMLGE RLFPLIQAMH PTLAGKITGM LLEIDNSELL DATA SEQUENCE HMLESPESLR SKVDEAVAVL QAHQAKEAAQ K 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 0.000 176.877 176.870 0.012 0.000 1.165 545 L CA 0.000 54.847 54.840 0.012 0.000 0.813 545 L CB 0.000 42.068 42.059 0.015 0.000 0.961 546 T N 0.291 114.852 114.554 0.012 0.000 2.932 546 T HA 0.728 5.082 4.350 0.006 0.000 0.289 546 T C 1.077 175.784 174.700 0.012 0.000 1.039 546 T CA 0.009 62.116 62.100 0.012 0.000 1.024 546 T CB 2.001 70.875 68.868 0.010 0.000 1.090 546 T HN 0.732 nan 8.240 nan 0.000 0.496 547 A N 1.345 124.173 122.820 0.013 0.000 2.070 547 A HA 0.046 4.370 4.320 0.006 0.000 0.220 547 A C 2.383 179.973 177.584 0.010 0.000 1.159 547 A CA 1.734 53.779 52.037 0.013 0.000 0.656 547 A CB -1.301 17.707 19.000 0.014 0.000 0.800 547 A HN 0.824 nan 8.150 nan 0.000 0.453 548 S N -0.180 115.525 115.700 0.009 0.000 2.355 548 S HA -0.139 4.335 4.470 0.006 0.000 0.222 548 S C 1.960 176.564 174.600 0.007 0.000 1.031 548 S CA 1.697 59.902 58.200 0.007 0.000 0.993 548 S CB -0.415 62.789 63.200 0.006 0.000 0.859 548 S HN 0.608 nan 8.310 nan 0.000 0.453 549 M N 0.895 120.499 119.600 0.007 0.000 2.202 549 M HA -0.075 4.408 4.480 0.006 0.000 0.262 549 M C 1.921 178.225 176.300 0.007 0.000 1.063 549 M CA 1.275 56.579 55.300 0.007 0.000 1.097 549 M CB -0.571 32.034 32.600 0.008 0.000 1.382 549 M HN 0.249 nan 8.290 nan 0.000 0.413 550 L N -0.549 120.679 121.223 0.009 0.000 2.072 550 L HA -0.111 4.233 4.340 0.006 0.000 0.205 550 L C 2.776 179.650 176.870 0.007 0.000 1.079 550 L CA 0.999 55.844 54.840 0.009 0.000 0.752 550 L CB -0.674 41.392 42.059 0.011 0.000 0.906 550 L HN 0.282 nan 8.230 nan 0.000 0.436 551 A N -0.839 121.985 122.820 0.007 0.000 2.015 551 A HA -0.148 4.176 4.320 0.006 0.000 0.219 551 A C 2.427 180.013 177.584 0.004 0.000 1.163 551 A CA 1.676 53.716 52.037 0.005 0.000 0.646 551 A CB -0.424 18.579 19.000 0.005 0.000 0.806 551 A HN 0.383 nan 8.150 nan 0.000 0.448 552 S N -0.194 115.509 115.700 0.004 0.000 2.399 552 S HA 0.179 4.653 4.470 0.006 0.000 0.231 552 S C 1.146 175.747 174.600 0.003 0.000 1.022 552 S CA 0.758 58.960 58.200 0.003 0.000 0.983 552 S CB -0.341 62.861 63.200 0.004 0.000 0.803 552 S HN 0.806 nan 8.310 nan 0.000 0.480 553 A N 2.022 124.844 122.820 0.003 0.000 2.269 553 A HA 0.708 5.031 4.320 0.006 0.000 0.327 553 A C -2.545 175.041 177.584 0.003 0.000 1.112 553 A CA -1.843 50.196 52.037 0.003 0.000 0.865 553 A CB 0.435 19.437 19.000 0.003 0.000 1.227 553 A HN 0.134 nan 8.150 nan 0.000 0.498 554 P HA 0.308 nan 4.420 nan 0.000 0.283 554 P C -2.195 175.106 177.300 0.002 0.000 1.271 554 P CA -1.509 61.592 63.100 0.002 0.000 0.841 554 P CB 1.109 32.810 31.700 0.001 0.000 1.122 555 P HA -0.320 nan 4.420 nan 0.000 0.207 555 P C 1.553 178.855 177.300 0.002 0.000 1.115 555 P CA 1.997 65.099 63.100 0.003 0.000 0.956 555 P CB -0.267 31.434 31.700 0.002 0.000 0.774 556 Q N 0.777 120.577 119.800 0.001 0.000 2.142 556 Q HA -0.239 4.105 4.340 0.006 0.000 0.213 556 Q C 2.125 178.124 176.000 -0.000 0.000 1.004 556 Q CA 2.556 58.359 55.803 -0.000 0.000 0.883 556 Q CB -1.031 27.706 28.738 -0.002 0.000 0.939 556 Q HN 0.465 nan 8.270 nan 0.000 0.413 557 E N -0.510 119.690 120.200 -0.000 0.000 2.347 557 E HA -0.152 4.202 4.350 0.006 0.000 0.196 557 E C 2.068 178.670 176.600 0.002 0.000 1.008 557 E CA 0.730 57.130 56.400 -0.001 0.000 0.852 557 E CB -0.062 29.638 29.700 -0.001 0.000 0.783 557 E HN 0.578 nan 8.360 nan 0.000 0.505 558 Q N 0.616 120.419 119.800 0.004 0.000 2.172 558 Q HA -0.092 4.252 4.340 0.006 0.000 0.200 558 Q C 1.925 177.930 176.000 0.010 0.000 0.964 558 Q CA 0.762 56.569 55.803 0.007 0.000 0.855 558 Q CB 0.173 28.915 28.738 0.008 0.000 0.918 558 Q HN 0.039 nan 8.270 nan 0.000 0.444 559 K N 0.573 120.978 120.400 0.009 0.000 2.062 559 K HA -0.154 4.170 4.320 0.006 0.000 0.205 559 K C 1.992 178.598 176.600 0.011 0.000 1.051 559 K CA 1.027 57.321 56.287 0.012 0.000 0.941 559 K CB -0.194 32.312 32.500 0.009 0.000 0.719 559 K HN 0.098 nan 8.250 nan 0.000 0.440 560 Q N 0.922 120.724 119.800 0.004 0.000 2.096 560 Q HA -0.052 4.292 4.340 0.006 0.000 0.204 560 Q C 2.072 178.074 176.000 0.003 0.000 0.982 560 Q CA 1.561 57.363 55.803 -0.002 0.000 0.850 560 Q CB -0.150 28.583 28.738 -0.008 0.000 0.901 560 Q HN 0.272 nan 8.270 nan 0.000 0.422 561 M N -1.170 118.434 119.600 0.007 0.000 2.117 561 M HA -0.170 4.314 4.480 0.006 0.000 0.262 561 M C 1.227 177.538 176.300 0.019 0.000 1.065 561 M CA 1.181 56.487 55.300 0.010 0.000 1.114 561 M CB -0.008 32.598 32.600 0.009 0.000 1.361 561 M HN 0.314 nan 8.290 nan 0.000 0.408 562 L N -0.197 121.039 121.223 0.021 0.000 2.109 562 L HA -0.001 4.342 4.340 0.006 0.000 0.207 562 L C 2.573 179.468 176.870 0.043 0.000 1.086 562 L CA 1.913 56.770 54.840 0.029 0.000 0.760 562 L CB -1.632 40.443 42.059 0.027 0.000 0.910 562 L HN 0.384 nan 8.230 nan 0.000 0.437 563 G N -1.224 107.602 108.800 0.043 0.000 2.432 563 G HA2 -0.219 3.744 3.960 0.006 0.000 0.219 563 G HA3 -0.219 3.744 3.960 0.006 0.000 0.219 563 G C 1.471 176.429 174.900 0.095 0.000 1.135 563 G CA 0.342 45.483 45.100 0.068 0.000 0.767 563 G HN 0.320 nan 8.290 nan 0.000 0.550 564 E N 0.570 120.804 120.200 0.058 0.000 2.153 564 E HA -0.073 4.281 4.350 0.006 0.000 0.194 564 E C 2.708 179.365 176.600 0.095 0.000 0.988 564 E CA 0.574 57.013 56.400 0.065 0.000 0.811 564 E CB -0.116 29.602 29.700 0.028 0.000 0.746 564 E HN 0.360 nan 8.360 nan 0.000 0.466 565 R N -0.004 120.539 120.500 0.071 0.000 2.161 565 R HA 0.109 4.453 4.340 0.006 0.000 0.213 565 R C 2.513 178.850 176.300 0.063 0.000 1.055 565 R CA 0.298 56.433 56.100 0.058 0.000 0.996 565 R CB -0.366 29.956 30.300 0.036 0.000 0.901 565 R HN 0.215 nan 8.270 nan 0.000 0.456 566 L N -0.361 120.910 121.223 0.080 0.000 2.162 566 L HA 0.001 4.344 4.340 0.006 0.000 0.205 566 L C 2.265 179.184 176.870 0.081 0.000 1.086 566 L CA 0.478 55.358 54.840 0.067 0.000 0.778 566 L CB -0.410 41.689 42.059 0.067 0.000 0.928 566 L HN -0.036 nan 8.230 nan 0.000 0.446 567 F N 2.096 122.050 119.950 0.006 0.000 2.065 567 F HA -0.179 4.352 4.527 0.007 0.000 0.298 567 F C -0.485 175.320 175.800 0.009 0.000 1.112 567 F CA 1.912 59.917 58.000 0.010 0.000 1.212 567 F CB -1.478 37.527 39.000 0.008 0.000 0.975 567 F HN 0.023 nan 8.300 nan 0.000 0.476 568 P HA -0.192 nan 4.420 nan 0.000 0.216 568 P C 1.960 179.160 177.300 -0.167 0.000 1.150 568 P CA 1.843 64.877 63.100 -0.110 0.000 0.843 568 P CB -0.122 31.596 31.700 0.031 0.000 0.787 569 L N -1.593 119.561 121.223 -0.115 0.000 2.044 569 L HA -0.088 4.255 4.340 0.006 0.000 0.205 569 L C 2.399 179.190 176.870 -0.132 0.000 1.075 569 L CA 1.240 56.020 54.840 -0.100 0.000 0.747 569 L CB -0.775 41.249 42.059 -0.057 0.000 0.903 569 L HN -0.088 nan 8.230 nan 0.000 0.435 570 I N -0.403 120.075 120.570 -0.152 0.000 2.394 570 I HA -0.276 3.898 4.170 0.006 0.000 0.251 570 I C 2.653 178.652 176.117 -0.198 0.000 1.136 570 I CA 1.102 62.327 61.300 -0.126 0.000 1.425 570 I CB -0.303 37.646 38.000 -0.085 0.000 1.079 570 I HN 0.414 nan 8.210 nan 0.000 0.425 571 Q N 1.455 121.016 119.800 -0.399 0.000 2.079 571 Q HA -0.200 4.144 4.340 0.006 0.000 0.200 571 Q C 2.386 178.249 176.000 -0.229 0.000 0.974 571 Q CA 1.816 57.364 55.803 -0.425 0.000 0.840 571 Q CB -0.068 28.243 28.738 -0.712 0.000 0.898 571 Q HN 0.516 nan 8.270 nan 0.000 0.430 572 A N 0.548 123.250 122.820 -0.197 0.000 1.940 572 A HA -0.212 4.111 4.320 0.006 0.000 0.219 572 A C 1.990 179.472 177.584 -0.169 0.000 1.176 572 A CA 1.791 53.741 52.037 -0.145 0.000 0.631 572 A CB -0.487 18.443 19.000 -0.116 0.000 0.814 572 A HN 0.493 nan 8.150 nan 0.000 0.446 573 M N -1.560 117.914 119.600 -0.209 0.000 2.193 573 M HA 0.026 4.510 4.480 0.006 0.000 0.265 573 M C 0.013 175.924 176.300 -0.648 0.000 1.071 573 M CA 0.953 56.031 55.300 -0.370 0.000 1.140 573 M CB 0.053 32.474 32.600 -0.298 0.000 1.369 573 M HN 0.324 nan 8.290 nan 0.000 0.423 574 H N -0.331 118.693 119.070 -0.078 0.000 2.974 574 H HA 0.226 4.785 4.556 0.005 0.000 0.285 574 H C -2.038 173.247 175.328 -0.071 0.000 1.227 574 H CA -1.442 54.572 56.048 -0.058 0.000 1.569 574 H CB 0.735 30.472 29.762 -0.042 0.000 1.648 574 H HN 0.019 nan 8.280 nan 0.000 0.521 575 P HA -0.187 nan 4.420 nan 0.000 0.216 575 P C 1.518 178.845 177.300 0.044 0.000 1.150 575 P CA 1.679 64.778 63.100 -0.003 0.000 0.837 575 P CB 0.257 31.954 31.700 -0.005 0.000 0.786 576 T N -2.477 112.115 114.554 0.063 0.000 2.901 576 T HA 0.053 4.407 4.350 0.006 0.000 0.252 576 T C 2.015 176.759 174.700 0.073 0.000 1.035 576 T CA 0.426 62.566 62.100 0.067 0.000 1.142 576 T CB -1.150 67.750 68.868 0.053 0.000 0.869 576 T HN 0.004 nan 8.240 nan 0.000 0.442 577 L N 1.148 122.413 121.223 0.070 0.000 2.599 577 L HA 0.349 4.693 4.340 0.006 0.000 0.230 577 L C 3.070 179.977 176.870 0.063 0.000 1.141 577 L CA 0.261 55.126 54.840 0.042 0.000 0.877 577 L CB -0.674 41.366 42.059 -0.031 0.000 1.009 577 L HN 0.385 nan 8.230 nan 0.000 0.447 578 A N 1.140 124.009 122.820 0.082 0.000 1.881 578 A HA -0.263 4.061 4.320 0.006 0.000 0.219 578 A C 2.422 180.138 177.584 0.220 0.000 1.215 578 A CA 2.262 54.336 52.037 0.062 0.000 0.648 578 A CB -1.369 17.557 19.000 -0.124 0.000 0.832 578 A HN 0.438 nan 8.150 nan 0.000 0.455 579 G N -0.513 108.485 108.800 0.329 0.000 2.491 579 G HA2 -0.354 3.609 3.960 0.006 0.000 0.218 579 G HA3 -0.354 3.609 3.960 0.006 0.000 0.218 579 G C 1.654 176.643 174.900 0.147 0.000 1.180 579 G CA 1.832 47.095 45.100 0.273 0.000 0.774 579 G HN 0.580 nan 8.290 nan 0.000 0.562 580 K N 0.686 121.144 120.400 0.097 0.000 1.985 580 K HA 0.033 4.357 4.320 0.006 0.000 0.210 580 K C 2.488 179.116 176.600 0.047 0.000 1.047 580 K CA 1.170 57.490 56.287 0.056 0.000 0.932 580 K CB -0.688 31.834 32.500 0.036 0.000 0.716 580 K HN 0.396 nan 8.250 nan 0.000 0.439 581 I N 0.440 121.034 120.570 0.040 0.000 2.151 581 I HA -0.355 3.819 4.170 0.006 0.000 0.243 581 I C 2.027 178.172 176.117 0.046 0.000 1.080 581 I CA 1.872 63.186 61.300 0.022 0.000 1.339 581 I CB -0.669 37.333 38.000 0.003 0.000 1.039 581 I HN 0.247 nan 8.210 nan 0.000 0.409 582 T N 0.550 115.156 114.554 0.087 0.000 2.635 582 T HA -0.182 4.171 4.350 0.006 0.000 0.267 582 T C 1.958 176.703 174.700 0.075 0.000 1.040 582 T CA 1.694 63.859 62.100 0.109 0.000 1.156 582 T CB -0.969 68.032 68.868 0.222 0.000 0.863 582 T HN 0.617 nan 8.240 nan 0.000 0.430 583 G N 1.200 110.041 108.800 0.068 0.000 2.476 583 G HA2 -0.260 3.704 3.960 0.006 0.000 0.218 583 G HA3 -0.260 3.704 3.960 0.006 0.000 0.218 583 G C 1.582 176.497 174.900 0.025 0.000 1.164 583 G CA 1.048 46.172 45.100 0.040 0.000 0.768 583 G HN 0.430 nan 8.290 nan 0.000 0.560 584 M N -0.120 119.493 119.600 0.021 0.000 2.117 584 M HA 0.073 4.557 4.480 0.006 0.000 0.262 584 M C 2.499 178.807 176.300 0.012 0.000 1.065 584 M CA 1.068 56.374 55.300 0.009 0.000 1.114 584 M CB -0.310 32.291 32.600 0.002 0.000 1.361 584 M HN 0.138 nan 8.290 nan 0.000 0.408 585 L N -0.353 120.883 121.223 0.021 0.000 2.217 585 L HA -0.106 4.238 4.340 0.006 0.000 0.211 585 L C 1.961 178.845 176.870 0.024 0.000 1.107 585 L CA 0.595 55.449 54.840 0.022 0.000 0.783 585 L CB -0.501 41.574 42.059 0.027 0.000 0.919 585 L HN 0.335 nan 8.230 nan 0.000 0.442 586 L N -0.013 121.225 121.223 0.026 0.000 2.700 586 L HA -0.104 4.239 4.340 0.006 0.000 0.240 586 L C 1.272 178.152 176.870 0.016 0.000 1.162 586 L CA 0.633 55.487 54.840 0.024 0.000 0.874 586 L CB -0.248 41.827 42.059 0.026 0.000 1.001 586 L HN 0.307 nan 8.230 nan 0.000 0.447 587 E N -0.209 119.999 120.200 0.013 0.000 2.499 587 E HA 0.253 4.606 4.350 0.006 0.000 0.199 587 E C 0.135 176.741 176.600 0.009 0.000 1.016 587 E CA -0.149 56.256 56.400 0.008 0.000 0.933 587 E CB 0.613 30.315 29.700 0.003 0.000 1.050 587 E HN 0.424 nan 8.360 nan 0.000 0.462 588 I N 0.899 121.478 120.570 0.014 0.000 2.822 588 I HA 0.126 4.299 4.170 0.006 0.000 0.312 588 I C 0.280 176.408 176.117 0.018 0.000 1.011 588 I CA -1.124 60.186 61.300 0.016 0.000 1.105 588 I CB 1.164 39.178 38.000 0.022 0.000 1.291 588 I HN -0.131 nan 8.210 nan 0.000 0.474 589 D N 3.228 123.639 120.400 0.019 0.000 2.533 589 D HA -0.052 4.591 4.640 0.006 0.000 0.236 589 D C 0.644 176.959 176.300 0.025 0.000 1.137 589 D CA 0.378 54.390 54.000 0.019 0.000 0.867 589 D CB 0.429 41.239 40.800 0.017 0.000 1.170 589 D HN 0.398 nan 8.370 nan 0.000 0.474 590 N N 0.985 119.698 118.700 0.022 0.000 2.166 590 N HA -0.164 4.580 4.740 0.006 0.000 0.186 590 N C 1.851 177.381 175.510 0.034 0.000 1.019 590 N CA 1.044 54.110 53.050 0.026 0.000 0.856 590 N CB -0.292 38.207 38.487 0.020 0.000 0.993 590 N HN 0.447 nan 8.380 nan 0.000 0.426 591 S N 0.475 116.193 115.700 0.029 0.000 2.387 591 S HA -0.194 4.280 4.470 0.006 0.000 0.230 591 S C 1.833 176.468 174.600 0.058 0.000 1.035 591 S CA 1.327 59.547 58.200 0.034 0.000 1.014 591 S CB -0.353 62.857 63.200 0.017 0.000 0.836 591 S HN 0.473 nan 8.310 nan 0.000 0.466 592 E N 0.833 121.069 120.200 0.059 0.000 2.170 592 E HA 0.082 4.436 4.350 0.006 0.000 0.191 592 E C 2.023 178.692 176.600 0.115 0.000 0.981 592 E CA 0.356 56.817 56.400 0.101 0.000 0.830 592 E CB -0.128 29.615 29.700 0.071 0.000 0.775 592 E HN 0.561 nan 8.360 nan 0.000 0.470 593 L N 0.751 122.014 121.223 0.068 0.000 2.141 593 L HA -0.155 4.189 4.340 0.006 0.000 0.209 593 L C 2.449 179.346 176.870 0.045 0.000 1.094 593 L CA 0.708 55.577 54.840 0.048 0.000 0.763 593 L CB -0.241 41.839 42.059 0.036 0.000 0.908 593 L HN 0.276 nan 8.230 nan 0.000 0.437 594 L N -1.041 120.216 121.223 0.058 0.000 2.093 594 L HA -0.248 4.096 4.340 0.006 0.000 0.208 594 L C 2.676 179.589 176.870 0.071 0.000 1.085 594 L CA 1.107 55.979 54.840 0.053 0.000 0.755 594 L CB -0.733 41.358 42.059 0.054 0.000 0.904 594 L HN 0.430 nan 8.230 nan 0.000 0.435 595 H N 0.299 119.374 119.070 0.007 0.000 2.357 595 H HA -0.144 4.414 4.556 0.002 0.000 0.301 595 H C 2.270 177.601 175.328 0.006 0.000 1.082 595 H CA 1.474 57.526 56.048 0.006 0.000 1.342 595 H CB 0.169 29.934 29.762 0.005 0.000 1.389 595 H HN 0.276 nan 8.280 nan 0.000 0.511 596 M N 0.442 119.944 119.600 -0.165 0.000 2.229 596 M HA -0.120 4.364 4.480 0.006 0.000 0.264 596 M C 2.374 178.587 176.300 -0.146 0.000 1.063 596 M CA 0.944 56.118 55.300 -0.210 0.000 1.114 596 M CB -0.024 32.535 32.600 -0.068 0.000 1.387 596 M HN 0.229 nan 8.290 nan 0.000 0.420 597 L N -0.195 120.981 121.223 -0.077 0.000 2.549 597 L HA -0.118 4.226 4.340 0.006 0.000 0.229 597 L C 1.856 178.692 176.870 -0.057 0.000 1.158 597 L CA 0.552 55.364 54.840 -0.047 0.000 0.842 597 L CB -0.192 41.860 42.059 -0.013 0.000 0.952 597 L HN 0.272 nan 8.230 nan 0.000 0.452 598 E N -1.687 118.455 120.200 -0.097 0.000 2.572 598 E HA 0.146 4.499 4.350 0.006 0.000 0.220 598 E C 0.148 176.676 176.600 -0.121 0.000 0.945 598 E CA 0.138 56.492 56.400 -0.077 0.000 1.070 598 E CB 1.158 30.840 29.700 -0.030 0.000 1.090 598 E HN 0.020 nan 8.360 nan 0.000 0.506 599 S N 1.430 116.997 115.700 -0.223 0.000 2.718 599 S HA 0.346 4.820 4.470 0.006 0.000 0.294 599 S C -2.202 172.304 174.600 -0.157 0.000 1.157 599 S CA -1.663 56.404 58.200 -0.221 0.000 1.121 599 S CB 1.262 64.206 63.200 -0.427 0.000 1.015 599 S HN -0.235 nan 8.310 nan 0.000 0.479 600 P HA -0.100 nan 4.420 nan 0.000 0.215 600 P C 1.412 178.680 177.300 -0.053 0.000 1.157 600 P CA 0.922 63.983 63.100 -0.064 0.000 0.868 600 P CB 0.198 31.870 31.700 -0.047 0.000 0.788 601 E N -0.372 119.803 120.200 -0.042 0.000 2.130 601 E HA -0.144 4.210 4.350 0.006 0.000 0.196 601 E C 2.043 178.630 176.600 -0.021 0.000 0.998 601 E CA 1.407 57.794 56.400 -0.023 0.000 0.806 601 E CB -0.737 28.957 29.700 -0.009 0.000 0.738 601 E HN 0.261 nan 8.360 nan 0.000 0.459 602 S N 1.098 116.771 115.700 -0.046 0.000 2.355 602 S HA -0.130 4.344 4.470 0.006 0.000 0.222 602 S C 1.991 176.571 174.600 -0.033 0.000 1.031 602 S CA 0.720 58.900 58.200 -0.034 0.000 0.993 602 S CB -0.270 62.863 63.200 -0.111 0.000 0.859 602 S HN 0.139 nan 8.310 nan 0.000 0.453 603 L N 2.241 123.428 121.223 -0.060 0.000 1.994 603 L HA -0.029 4.314 4.340 0.006 0.000 0.208 603 L C 2.373 179.237 176.870 -0.011 0.000 1.071 603 L CA 1.814 56.633 54.840 -0.036 0.000 0.745 603 L CB -0.557 41.474 42.059 -0.047 0.000 0.892 603 L HN 0.139 nan 8.230 nan 0.000 0.431 604 R N -1.038 119.454 120.500 -0.013 0.000 2.083 604 R HA -0.195 4.149 4.340 0.006 0.000 0.237 604 R C 2.548 178.859 176.300 0.018 0.000 1.137 604 R CA 1.683 57.785 56.100 0.004 0.000 0.951 604 R CB -0.554 29.742 30.300 -0.007 0.000 0.851 604 R HN 0.554 nan 8.270 nan 0.000 0.434 605 S N 0.100 115.807 115.700 0.012 0.000 2.370 605 S HA -0.184 4.290 4.470 0.006 0.000 0.226 605 S C 1.867 176.479 174.600 0.021 0.000 1.033 605 S CA 1.743 59.954 58.200 0.018 0.000 1.011 605 S CB -0.143 63.068 63.200 0.019 0.000 0.852 605 S HN 0.232 nan 8.310 nan 0.000 0.457 606 K N 0.773 121.185 120.400 0.019 0.000 2.103 606 K HA 0.110 4.434 4.320 0.006 0.000 0.204 606 K C 1.884 178.495 176.600 0.018 0.000 1.052 606 K CA 1.293 57.592 56.287 0.019 0.000 0.945 606 K CB -0.749 31.763 32.500 0.020 0.000 0.722 606 K HN 0.295 nan 8.250 nan 0.000 0.443 607 V N 1.630 121.560 119.914 0.027 0.000 2.261 607 V HA -0.263 3.861 4.120 0.006 0.000 0.246 607 V C 1.534 177.646 176.094 0.030 0.000 1.047 607 V CA 2.209 64.532 62.300 0.039 0.000 1.015 607 V CB -0.527 31.346 31.823 0.084 0.000 0.642 607 V HN 0.344 nan 8.190 nan 0.000 0.446 608 D N -0.412 120.019 120.400 0.051 0.000 2.182 608 D HA -0.203 4.441 4.640 0.006 0.000 0.201 608 D C 2.117 178.422 176.300 0.008 0.000 0.986 608 D CA 1.479 55.503 54.000 0.041 0.000 0.847 608 D CB -0.130 40.698 40.800 0.047 0.000 0.942 608 D HN 0.630 nan 8.370 nan 0.000 0.467 609 E N 0.555 120.760 120.200 0.008 0.000 2.028 609 E HA -0.140 4.214 4.350 0.006 0.000 0.191 609 E C 2.055 178.650 176.600 -0.008 0.000 0.988 609 E CA 1.016 57.418 56.400 0.003 0.000 0.799 609 E CB 0.011 29.715 29.700 0.008 0.000 0.755 609 E HN 0.156 nan 8.360 nan 0.000 0.447 610 A N 0.514 123.326 122.820 -0.013 0.000 1.940 610 A HA -0.154 4.170 4.320 0.006 0.000 0.219 610 A C 2.399 179.955 177.584 -0.047 0.000 1.176 610 A CA 1.489 53.512 52.037 -0.024 0.000 0.631 610 A CB -0.688 18.298 19.000 -0.023 0.000 0.814 610 A HN 0.242 nan 8.150 nan 0.000 0.446 611 V N -0.248 119.618 119.914 -0.080 0.000 2.343 611 V HA -0.251 3.873 4.120 0.006 0.000 0.247 611 V C 3.050 179.106 176.094 -0.063 0.000 1.051 611 V CA 1.931 64.155 62.300 -0.127 0.000 1.036 611 V CB -1.220 30.479 31.823 -0.206 0.000 0.654 611 V HN 0.636 nan 8.190 nan 0.000 0.451 612 A N -0.037 122.763 122.820 -0.033 0.000 1.858 612 A HA -0.173 4.151 4.320 0.006 0.000 0.216 612 A C 2.374 179.958 177.584 0.001 0.000 1.190 612 A CA 2.253 54.283 52.037 -0.011 0.000 0.617 612 A CB -0.798 18.201 19.000 -0.002 0.000 0.827 612 A HN 0.338 nan 8.150 nan 0.000 0.443 613 V N 0.036 119.952 119.914 0.003 0.000 2.343 613 V HA -0.251 3.872 4.120 0.006 0.000 0.247 613 V C 2.491 178.611 176.094 0.044 0.000 1.051 613 V CA 1.821 64.132 62.300 0.019 0.000 1.036 613 V CB -0.864 30.963 31.823 0.006 0.000 0.654 613 V HN 0.594 nan 8.190 nan 0.000 0.451 614 L N -0.341 120.896 121.223 0.023 0.000 2.012 614 L HA -0.293 4.050 4.340 0.006 0.000 0.210 614 L C 2.777 179.683 176.870 0.059 0.000 1.073 614 L CA 1.953 56.819 54.840 0.043 0.000 0.748 614 L CB -0.221 41.837 42.059 -0.002 0.000 0.891 614 L HN 0.426 nan 8.230 nan 0.000 0.431 615 Q N -0.930 118.882 119.800 0.020 0.000 2.123 615 Q HA -0.128 4.216 4.340 0.006 0.000 0.199 615 Q C 2.260 178.267 176.000 0.011 0.000 0.966 615 Q CA 1.292 57.099 55.803 0.007 0.000 0.845 615 Q CB -0.182 28.551 28.738 -0.008 0.000 0.907 615 Q HN 0.620 nan 8.270 nan 0.000 0.439 616 A N 0.733 123.569 122.820 0.028 0.000 1.930 616 A HA -0.241 4.083 4.320 0.006 0.000 0.217 616 A C 1.821 179.431 177.584 0.042 0.000 1.175 616 A CA 1.840 53.894 52.037 0.027 0.000 0.627 616 A CB -0.668 18.353 19.000 0.034 0.000 0.815 616 A HN 0.445 nan 8.150 nan 0.000 0.443 617 H N -0.102 118.963 119.070 -0.009 0.000 2.256 617 H HA -0.115 4.444 4.556 0.005 0.000 0.299 617 H C 2.109 177.434 175.328 -0.007 0.000 1.071 617 H CA 2.285 58.328 56.048 -0.007 0.000 1.280 617 H CB -0.474 29.284 29.762 -0.008 0.000 1.370 617 H HN 0.542 nan 8.280 nan 0.000 0.490 618 Q N -0.049 119.601 119.800 -0.250 0.000 2.096 618 Q HA -0.213 4.130 4.340 0.006 0.000 0.208 618 Q C 2.543 178.425 176.000 -0.197 0.000 0.993 618 Q CA 1.580 57.223 55.803 -0.267 0.000 0.862 618 Q CB -0.339 28.352 28.738 -0.079 0.000 0.915 618 Q HN 0.635 nan 8.270 nan 0.000 0.416 619 A N 1.483 124.235 122.820 -0.113 0.000 1.940 619 A HA -0.245 4.079 4.320 0.006 0.000 0.219 619 A C 2.031 179.562 177.584 -0.088 0.000 1.176 619 A CA 1.695 53.686 52.037 -0.076 0.000 0.631 619 A CB -0.488 18.488 19.000 -0.041 0.000 0.814 619 A HN 0.289 nan 8.150 nan 0.000 0.446 620 K N -0.231 120.100 120.400 -0.114 0.000 2.002 620 K HA -0.166 4.158 4.320 0.006 0.000 0.209 620 K C 1.393 177.923 176.600 -0.116 0.000 1.048 620 K CA 1.532 57.764 56.287 -0.092 0.000 0.930 620 K CB -0.195 32.267 32.500 -0.063 0.000 0.714 620 K HN 0.341 nan 8.250 nan 0.000 0.438 621 E N 0.075 120.146 120.200 -0.215 0.000 2.510 621 E HA -0.129 4.224 4.350 0.006 0.000 0.202 621 E C 1.392 177.929 176.600 -0.105 0.000 1.072 621 E CA 0.782 57.080 56.400 -0.170 0.000 0.883 621 E CB 0.214 29.758 29.700 -0.259 0.000 0.818 621 E HN 0.460 nan 8.360 nan 0.000 0.548 622 A N 0.783 123.547 122.820 -0.094 0.000 1.942 622 A HA 0.302 4.626 4.320 0.006 0.000 0.209 622 A C 2.325 179.884 177.584 -0.041 0.000 1.214 622 A CA 0.854 52.855 52.037 -0.060 0.000 0.686 622 A CB -0.200 18.766 19.000 -0.056 0.000 0.871 622 A HN 0.236 nan 8.150 nan 0.000 0.460 623 A N 0.412 123.208 122.820 -0.040 0.000 1.877 623 A HA -0.134 4.190 4.320 0.006 0.000 0.216 623 A C 2.162 179.732 177.584 -0.022 0.000 1.186 623 A CA 2.092 54.113 52.037 -0.027 0.000 0.620 623 A CB -0.496 18.490 19.000 -0.023 0.000 0.822 623 A HN 0.668 nan 8.150 nan 0.000 0.443 624 Q N -0.318 119.467 119.800 -0.025 0.000 2.178 624 Q HA 0.266 4.610 4.340 0.006 0.000 0.195 624 Q C 1.332 177.321 176.000 -0.018 0.000 0.960 624 Q CA 0.947 56.739 55.803 -0.017 0.000 0.843 624 Q CB -0.303 28.427 28.738 -0.013 0.000 0.927 624 Q HN 0.475 nan 8.270 nan 0.000 0.487 625 K N 0.000 120.385 120.400 -0.024 0.000 0.000 625 K HA 0.000 4.324 4.320 0.006 0.000 0.000 625 K CA 0.000 56.274 56.287 -0.021 0.000 0.000 625 K CB 0.000 32.484 32.500 -0.026 0.000 0.000 625 K HN 0.000 nan 8.250 nan 0.000 0.000