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_A DATA FIRST_RESID 543 DATA SEQUENCE SPLTASMLAS APPQEQKQML GERLFPLIQA MHPTLAGKIT GMLLEIDNSE DATA SEQUENCE LLHMLESPES LRSKVDEAVA VLQAHQAKEA AQKA 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 543 S HA 0.000 nan 4.470 nan 0.000 0.327 543 S C 0.000 174.603 174.600 0.005 0.000 1.055 543 S CA 0.000 58.204 58.200 0.007 0.000 1.107 543 S CB 0.000 63.208 63.200 0.013 0.000 0.593 544 P HA 0.485 nan 4.420 nan 0.000 0.268 544 P C -0.812 176.485 177.300 -0.006 0.000 1.205 544 P CA -0.230 62.868 63.100 -0.003 0.000 0.771 544 P CB 0.433 32.131 31.700 -0.004 0.000 0.858 545 L N 3.235 124.451 121.223 -0.011 0.000 2.317 545 L HA 0.536 4.871 4.340 -0.007 0.000 0.281 545 L C 0.217 177.073 176.870 -0.024 0.000 1.024 545 L CA 0.086 54.916 54.840 -0.015 0.000 0.810 545 L CB 1.245 43.295 42.059 -0.015 0.000 1.240 545 L HN 0.525 nan 8.230 nan 0.000 0.427 546 T N 1.090 115.631 114.554 -0.022 0.000 2.940 546 T HA 0.654 4.999 4.350 -0.007 0.000 0.288 546 T C 1.037 175.721 174.700 -0.027 0.000 1.033 546 T CA -0.199 61.885 62.100 -0.026 0.000 1.033 546 T CB 1.546 70.403 68.868 -0.018 0.000 1.079 546 T HN 0.664 nan 8.240 nan 0.000 0.496 547 A N 1.264 124.065 122.820 -0.032 0.000 1.940 547 A HA -0.024 4.292 4.320 -0.007 0.000 0.219 547 A C 2.579 180.154 177.584 -0.016 0.000 1.176 547 A CA 2.161 54.182 52.037 -0.026 0.000 0.631 547 A CB -1.374 17.611 19.000 -0.026 0.000 0.814 547 A HN 0.910 nan 8.150 nan 0.000 0.446 548 S N -1.019 114.673 115.700 -0.014 0.000 2.382 548 S HA -0.165 4.300 4.470 -0.007 0.000 0.228 548 S C 2.060 176.655 174.600 -0.009 0.000 1.027 548 S CA 1.714 59.909 58.200 -0.009 0.000 0.991 548 S CB -0.434 62.761 63.200 -0.008 0.000 0.823 548 S HN 0.565 nan 8.310 nan 0.000 0.469 549 M N 0.527 120.121 119.600 -0.010 0.000 2.117 549 M HA -0.060 4.416 4.480 -0.007 0.000 0.262 549 M C 2.002 178.297 176.300 -0.008 0.000 1.065 549 M CA 1.432 56.727 55.300 -0.009 0.000 1.114 549 M CB -0.437 32.158 32.600 -0.009 0.000 1.361 549 M HN 0.328 nan 8.290 nan 0.000 0.408 550 L N -0.131 121.086 121.223 -0.010 0.000 2.141 550 L HA -0.018 4.318 4.340 -0.007 0.000 0.209 550 L C 1.306 178.172 176.870 -0.006 0.000 1.094 550 L CA -0.245 54.590 54.840 -0.008 0.000 0.763 550 L CB -0.829 41.224 42.059 -0.010 0.000 0.908 550 L HN 0.195 nan 8.230 nan 0.000 0.437 551 A N -0.024 122.792 122.820 -0.007 0.000 2.546 551 A HA 0.319 4.634 4.320 -0.007 0.000 0.243 551 A C 1.396 178.978 177.584 -0.004 0.000 1.063 551 A CA 0.747 52.781 52.037 -0.005 0.000 0.757 551 A CB -0.239 18.759 19.000 -0.005 0.000 0.991 551 A HN 0.643 nan 8.150 nan 0.000 0.503 552 S N -0.458 115.241 115.700 -0.003 0.000 3.127 552 S HA 0.084 4.550 4.470 -0.007 0.000 0.281 552 S C 0.824 175.422 174.600 -0.003 0.000 1.293 552 S CA 1.561 59.760 58.200 -0.003 0.000 1.156 552 S CB -2.185 61.013 63.200 -0.002 0.000 1.389 552 S HN 2.612 nan 8.310 nan 0.000 0.672 553 A N 0.734 123.552 122.820 -0.003 0.000 2.293 553 A HA 0.741 5.057 4.320 -0.007 0.000 0.302 553 A C -2.254 175.328 177.584 -0.003 0.000 1.119 553 A CA -1.376 50.659 52.037 -0.004 0.000 0.823 553 A CB 0.201 19.198 19.000 -0.004 0.000 1.097 553 A HN 0.253 nan 8.150 nan 0.000 0.491 554 P HA 0.141 nan 4.420 nan 0.000 0.265 554 P C -1.998 175.300 177.300 -0.003 0.000 1.193 554 P CA -0.877 62.221 63.100 -0.003 0.000 0.765 554 P CB 0.155 31.852 31.700 -0.004 0.000 0.823 555 P HA -0.226 nan 4.420 nan 0.000 0.216 555 P C 1.422 178.721 177.300 -0.002 0.000 1.154 555 P CA 1.729 64.828 63.100 -0.002 0.000 0.865 555 P CB -0.122 31.577 31.700 -0.001 0.000 0.789 556 Q N -0.678 119.120 119.800 -0.003 0.000 2.124 556 Q HA -0.189 4.146 4.340 -0.007 0.000 0.202 556 Q C 2.036 178.033 176.000 -0.006 0.000 0.977 556 Q CA 1.280 57.080 55.803 -0.005 0.000 0.850 556 Q CB -0.351 28.383 28.738 -0.006 0.000 0.901 556 Q HN 0.456 nan 8.270 nan 0.000 0.429 557 E N 0.233 120.430 120.200 -0.006 0.000 2.216 557 E HA -0.141 4.205 4.350 -0.007 0.000 0.192 557 E C 1.955 178.552 176.600 -0.005 0.000 0.988 557 E CA 0.403 56.799 56.400 -0.007 0.000 0.834 557 E CB 0.141 29.837 29.700 -0.007 0.000 0.772 557 E HN 0.369 nan 8.360 nan 0.000 0.479 558 Q N 0.643 120.441 119.800 -0.004 0.000 2.084 558 Q HA -0.158 4.178 4.340 -0.007 0.000 0.202 558 Q C 1.966 177.966 176.000 -0.000 0.000 0.978 558 Q CA 0.959 56.761 55.803 -0.002 0.000 0.844 558 Q CB 0.071 28.808 28.738 -0.002 0.000 0.898 558 Q HN 0.006 nan 8.270 nan 0.000 0.426 559 K N 0.677 121.077 120.400 0.000 0.000 2.057 559 K HA -0.183 4.132 4.320 -0.007 0.000 0.207 559 K C 2.012 178.614 176.600 0.003 0.000 1.049 559 K CA 1.250 57.539 56.287 0.004 0.000 0.931 559 K CB -0.294 32.208 32.500 0.003 0.000 0.714 559 K HN 0.141 nan 8.250 nan 0.000 0.440 560 Q N 0.785 120.583 119.800 -0.004 0.000 2.084 560 Q HA -0.050 4.285 4.340 -0.007 0.000 0.202 560 Q C 2.106 178.104 176.000 -0.003 0.000 0.978 560 Q CA 1.577 57.374 55.803 -0.009 0.000 0.844 560 Q CB -0.142 28.586 28.738 -0.016 0.000 0.898 560 Q HN 0.267 nan 8.270 nan 0.000 0.426 561 M N -0.830 118.769 119.600 -0.001 0.000 2.080 561 M HA -0.185 4.291 4.480 -0.007 0.000 0.260 561 M C 1.761 178.066 176.300 0.010 0.000 1.068 561 M CA 1.486 56.787 55.300 0.002 0.000 1.109 561 M CB -0.074 32.525 32.600 -0.001 0.000 1.342 561 M HN 0.338 nan 8.290 nan 0.000 0.405 562 L N -0.923 120.306 121.223 0.011 0.000 2.046 562 L HA -0.121 4.215 4.340 -0.007 0.000 0.208 562 L C 2.575 179.467 176.870 0.037 0.000 1.077 562 L CA 1.361 56.212 54.840 0.019 0.000 0.747 562 L CB -1.177 40.891 42.059 0.015 0.000 0.896 562 L HN 0.447 nan 8.230 nan 0.000 0.432 563 G N -0.706 108.117 108.800 0.038 0.000 2.422 563 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.218 563 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.218 563 G C 1.437 176.391 174.900 0.089 0.000 1.146 563 G CA 0.378 45.516 45.100 0.064 0.000 0.769 563 G HN 0.280 nan 8.290 nan 0.000 0.547 564 E N 0.453 120.682 120.200 0.048 0.000 2.153 564 E HA -0.094 4.252 4.350 -0.007 0.000 0.194 564 E C 2.739 179.395 176.600 0.093 0.000 0.988 564 E CA 0.670 57.103 56.400 0.055 0.000 0.811 564 E CB -0.090 29.621 29.700 0.018 0.000 0.746 564 E HN 0.227 nan 8.360 nan 0.000 0.466 565 R N 0.161 120.704 120.500 0.071 0.000 2.100 565 R HA 0.118 4.454 4.340 -0.007 0.000 0.220 565 R C 2.567 178.910 176.300 0.072 0.000 1.091 565 R CA 0.308 56.444 56.100 0.061 0.000 0.986 565 R CB -0.898 29.422 30.300 0.034 0.000 0.888 565 R HN 0.205 nan 8.270 nan 0.000 0.444 566 L N -0.228 121.046 121.223 0.083 0.000 2.109 566 L HA -0.051 4.285 4.340 -0.007 0.000 0.207 566 L C 2.225 179.151 176.870 0.092 0.000 1.086 566 L CA 0.836 55.721 54.840 0.075 0.000 0.760 566 L CB -0.428 41.676 42.059 0.074 0.000 0.910 566 L HN 0.010 nan 8.230 nan 0.000 0.437 567 F N 2.022 121.978 119.950 0.010 0.000 2.095 567 F HA -0.151 4.373 4.527 -0.005 0.000 0.298 567 F C -0.536 175.272 175.800 0.013 0.000 1.104 567 F CA 1.593 59.600 58.000 0.013 0.000 1.232 567 F CB -1.384 37.622 39.000 0.010 0.000 0.987 567 F HN 0.056 nan 8.300 nan 0.000 0.475 568 P HA -0.151 nan 4.420 nan 0.000 0.218 568 P C 1.966 179.175 177.300 -0.151 0.000 1.149 568 P CA 1.665 64.711 63.100 -0.090 0.000 0.817 568 P CB -0.194 31.532 31.700 0.043 0.000 0.785 569 L N -1.345 119.821 121.223 -0.095 0.000 2.044 569 L HA -0.087 4.248 4.340 -0.007 0.000 0.205 569 L C 2.571 179.372 176.870 -0.115 0.000 1.075 569 L CA 1.274 56.066 54.840 -0.081 0.000 0.747 569 L CB -0.913 41.126 42.059 -0.034 0.000 0.903 569 L HN -0.136 nan 8.230 nan 0.000 0.435 570 I N -0.266 120.224 120.570 -0.133 0.000 2.286 570 I HA -0.313 3.853 4.170 -0.007 0.000 0.248 570 I C 2.763 178.761 176.117 -0.198 0.000 1.115 570 I CA 1.302 62.532 61.300 -0.116 0.000 1.392 570 I CB -0.310 37.647 38.000 -0.073 0.000 1.065 570 I HN 0.404 nan 8.210 nan 0.000 0.418 571 Q N 1.179 120.727 119.800 -0.420 0.000 2.124 571 Q HA -0.223 4.113 4.340 -0.007 0.000 0.202 571 Q C 2.321 178.182 176.000 -0.232 0.000 0.977 571 Q CA 1.781 57.323 55.803 -0.435 0.000 0.850 571 Q CB -0.054 28.232 28.738 -0.753 0.000 0.901 571 Q HN 0.552 nan 8.270 nan 0.000 0.429 572 A N 0.545 123.248 122.820 -0.195 0.000 1.933 572 A HA -0.189 4.127 4.320 -0.007 0.000 0.218 572 A C 2.000 179.484 177.584 -0.167 0.000 1.175 572 A CA 1.635 53.586 52.037 -0.142 0.000 0.628 572 A CB -0.458 18.477 19.000 -0.109 0.000 0.814 572 A HN 0.470 nan 8.150 nan 0.000 0.444 573 M N -1.359 118.126 119.600 -0.191 0.000 2.123 573 M HA -0.020 4.456 4.480 -0.007 0.000 0.263 573 M C 0.165 176.074 176.300 -0.652 0.000 1.069 573 M CA 1.103 56.199 55.300 -0.339 0.000 1.133 573 M CB -0.050 32.436 32.600 -0.189 0.000 1.356 573 M HN 0.337 nan 8.290 nan 0.000 0.415 574 H N -1.459 117.567 119.070 -0.074 0.000 2.538 574 H HA 0.237 4.792 4.556 -0.002 0.000 0.239 574 H C -2.143 173.145 175.328 -0.067 0.000 1.401 574 H CA -1.389 54.626 56.048 -0.055 0.000 1.499 574 H CB 0.515 30.253 29.762 -0.040 0.000 1.624 574 H HN -0.033 nan 8.280 nan 0.000 0.524 575 P HA -0.177 nan 4.420 nan 0.000 0.216 575 P C 1.782 179.096 177.300 0.024 0.000 1.150 575 P CA 1.877 64.964 63.100 -0.022 0.000 0.843 575 P CB 0.152 31.839 31.700 -0.022 0.000 0.787 576 T N -4.139 110.444 114.554 0.049 0.000 3.085 576 T HA 0.044 4.390 4.350 -0.007 0.000 0.263 576 T C 1.242 175.977 174.700 0.058 0.000 1.127 576 T CA 0.697 62.829 62.100 0.052 0.000 1.103 576 T CB -0.753 68.143 68.868 0.047 0.000 0.921 576 T HN 0.073 nan 8.240 nan 0.000 0.510 577 L N -0.316 120.947 121.223 0.066 0.000 3.016 577 L HA 0.562 4.897 4.340 -0.007 0.000 0.267 577 L C 2.586 179.493 176.870 0.063 0.000 1.182 577 L CA 0.057 54.929 54.840 0.052 0.000 0.997 577 L CB -0.154 41.915 42.059 0.015 0.000 1.354 577 L HN 0.217 nan 8.230 nan 0.000 0.569 578 A N 1.081 123.939 122.820 0.063 0.000 1.883 578 A HA -0.125 4.191 4.320 -0.007 0.000 0.217 578 A C 2.321 180.028 177.584 0.205 0.000 1.186 578 A CA 2.126 54.172 52.037 0.015 0.000 0.624 578 A CB -0.990 17.886 19.000 -0.207 0.000 0.822 578 A HN 0.411 nan 8.150 nan 0.000 0.444 579 G N -0.597 108.391 108.800 0.314 0.000 2.418 579 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.217 579 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.217 579 G C 1.659 176.650 174.900 0.151 0.000 1.158 579 G CA 1.502 46.771 45.100 0.283 0.000 0.771 579 G HN 0.530 nan 8.290 nan 0.000 0.545 580 K N 0.317 120.779 120.400 0.103 0.000 2.031 580 K HA 0.066 4.382 4.320 -0.007 0.000 0.205 580 K C 2.384 179.013 176.600 0.048 0.000 1.049 580 K CA 0.654 56.977 56.287 0.060 0.000 0.939 580 K CB -0.371 32.156 32.500 0.044 0.000 0.717 580 K HN 0.192 nan 8.250 nan 0.000 0.438 581 I N 1.049 121.646 120.570 0.044 0.000 2.226 581 I HA -0.217 3.948 4.170 -0.007 0.000 0.245 581 I C 1.835 177.981 176.117 0.047 0.000 1.100 581 I CA 1.524 62.839 61.300 0.024 0.000 1.374 581 I CB -1.460 36.543 38.000 0.004 0.000 1.057 581 I HN 0.223 nan 8.210 nan 0.000 0.413 582 T N 0.870 115.479 114.554 0.092 0.000 2.746 582 T HA -0.105 4.241 4.350 -0.007 0.000 0.267 582 T C 1.982 176.730 174.700 0.080 0.000 1.039 582 T CA 1.498 63.667 62.100 0.115 0.000 1.142 582 T CB -0.741 68.269 68.868 0.237 0.000 0.866 582 T HN 0.523 nan 8.240 nan 0.000 0.444 583 G N 1.210 110.053 108.800 0.071 0.000 2.442 583 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.219 583 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.219 583 G C 1.562 176.475 174.900 0.022 0.000 1.141 583 G CA 0.769 45.893 45.100 0.040 0.000 0.763 583 G HN 0.414 nan 8.290 nan 0.000 0.554 584 M N -0.494 119.115 119.600 0.016 0.000 2.086 584 M HA 0.033 4.509 4.480 -0.007 0.000 0.261 584 M C 2.413 178.716 176.300 0.005 0.000 1.067 584 M CA 0.946 56.246 55.300 -0.000 0.000 1.116 584 M CB -0.337 32.256 32.600 -0.011 0.000 1.348 584 M HN 0.132 nan 8.290 nan 0.000 0.407 585 L N 0.110 121.342 121.223 0.016 0.000 2.141 585 L HA -0.115 4.221 4.340 -0.007 0.000 0.209 585 L C 2.115 178.997 176.870 0.021 0.000 1.094 585 L CA 1.483 56.334 54.840 0.019 0.000 0.763 585 L CB -0.671 41.404 42.059 0.027 0.000 0.908 585 L HN 0.289 nan 8.230 nan 0.000 0.437 586 L N -0.924 120.313 121.223 0.024 0.000 2.362 586 L HA -0.166 4.170 4.340 -0.007 0.000 0.219 586 L C 2.097 178.975 176.870 0.013 0.000 1.134 586 L CA 0.693 55.546 54.840 0.021 0.000 0.807 586 L CB -0.380 41.693 42.059 0.024 0.000 0.927 586 L HN 0.375 nan 8.230 nan 0.000 0.447 587 E N 0.132 120.336 120.200 0.008 0.000 2.418 587 E HA -0.011 4.334 4.350 -0.007 0.000 0.197 587 E C 0.710 177.313 176.600 0.005 0.000 1.026 587 E CA 0.106 56.508 56.400 0.003 0.000 0.862 587 E CB 0.176 29.874 29.700 -0.004 0.000 0.799 587 E HN 0.473 nan 8.360 nan 0.000 0.518 588 I N 2.289 122.864 120.570 0.009 0.000 2.836 588 I HA -0.060 4.106 4.170 -0.007 0.000 0.285 588 I C 0.448 176.573 176.117 0.015 0.000 1.174 588 I CA -0.375 60.932 61.300 0.012 0.000 1.405 588 I CB 0.373 38.382 38.000 0.016 0.000 1.385 588 I HN -0.135 nan 8.210 nan 0.000 0.594 589 D N 3.993 124.403 120.400 0.017 0.000 2.506 589 D HA -0.052 4.584 4.640 -0.007 0.000 0.234 589 D C 0.979 177.293 176.300 0.023 0.000 1.143 589 D CA 0.473 54.484 54.000 0.019 0.000 0.871 589 D CB 0.276 41.089 40.800 0.022 0.000 1.190 589 D HN 0.456 nan 8.370 nan 0.000 0.459 590 N N 0.318 119.028 118.700 0.017 0.000 2.205 590 N HA -0.194 4.541 4.740 -0.007 0.000 0.186 590 N C 1.717 177.237 175.510 0.017 0.000 1.015 590 N CA 1.119 54.177 53.050 0.013 0.000 0.862 590 N CB 0.062 38.551 38.487 0.005 0.000 0.986 590 N HN 0.368 nan 8.380 nan 0.000 0.429 591 S N 0.812 116.531 115.700 0.033 0.000 2.382 591 S HA -0.198 4.268 4.470 -0.007 0.000 0.228 591 S C 1.850 176.523 174.600 0.121 0.000 1.027 591 S CA 0.993 59.230 58.200 0.061 0.000 0.991 591 S CB -0.286 62.965 63.200 0.085 0.000 0.823 591 S HN 0.364 nan 8.310 nan 0.000 0.469 592 E N 1.122 121.382 120.200 0.100 0.000 2.107 592 E HA -0.031 4.314 4.350 -0.007 0.000 0.191 592 E C 2.042 178.697 176.600 0.090 0.000 0.982 592 E CA 0.874 57.341 56.400 0.111 0.000 0.809 592 E CB -0.237 29.501 29.700 0.063 0.000 0.756 592 E HN 0.590 nan 8.360 nan 0.000 0.459 593 L N 0.567 121.820 121.223 0.051 0.000 2.046 593 L HA -0.202 4.134 4.340 -0.007 0.000 0.208 593 L C 2.557 179.437 176.870 0.016 0.000 1.077 593 L CA 0.835 55.695 54.840 0.033 0.000 0.747 593 L CB -0.379 41.693 42.059 0.022 0.000 0.896 593 L HN 0.248 nan 8.230 nan 0.000 0.432 594 L N -1.127 120.084 121.223 -0.020 0.000 2.042 594 L HA -0.254 4.082 4.340 -0.007 0.000 0.210 594 L C 2.764 179.562 176.870 -0.119 0.000 1.076 594 L CA 1.100 55.883 54.840 -0.094 0.000 0.749 594 L CB -0.746 41.211 42.059 -0.170 0.000 0.893 594 L HN 0.373 nan 8.230 nan 0.000 0.432 595 H N -0.933 118.141 119.070 0.007 0.000 2.389 595 H HA -0.086 4.466 4.556 -0.008 0.000 0.299 595 H C 2.361 177.692 175.328 0.006 0.000 1.081 595 H CA 1.329 57.380 56.048 0.006 0.000 1.345 595 H CB -0.019 29.745 29.762 0.005 0.000 1.393 595 H HN 0.365 nan 8.280 nan 0.000 0.520 596 M N 0.184 119.850 119.600 0.109 0.000 2.213 596 M HA -0.141 4.335 4.480 -0.007 0.000 0.263 596 M C 2.205 178.530 176.300 0.041 0.000 1.062 596 M CA 1.066 56.404 55.300 0.065 0.000 1.105 596 M CB -0.126 32.503 32.600 0.049 0.000 1.385 596 M HN 0.143 nan 8.290 nan 0.000 0.417 597 L N -0.494 120.744 121.223 0.026 0.000 2.362 597 L HA -0.154 4.182 4.340 -0.007 0.000 0.219 597 L C 1.991 178.868 176.870 0.012 0.000 1.134 597 L CA 0.714 55.562 54.840 0.013 0.000 0.807 597 L CB -0.257 41.801 42.059 -0.001 0.000 0.927 597 L HN 0.247 nan 8.230 nan 0.000 0.447 598 E N -1.382 118.832 120.200 0.023 0.000 2.498 598 E HA 0.107 4.452 4.350 -0.007 0.000 0.203 598 E C 0.304 176.930 176.600 0.043 0.000 1.013 598 E CA 0.123 56.541 56.400 0.030 0.000 0.927 598 E CB 0.943 30.663 29.700 0.033 0.000 1.012 598 E HN 0.067 nan 8.360 nan 0.000 0.482 599 S N 1.284 117.013 115.700 0.047 0.000 2.539 599 S HA 0.319 4.784 4.470 -0.007 0.000 0.235 599 S C -2.222 172.395 174.600 0.028 0.000 1.326 599 S CA -1.614 56.611 58.200 0.041 0.000 1.183 599 S CB 1.102 64.334 63.200 0.054 0.000 1.073 599 S HN -0.236 nan 8.310 nan 0.000 0.480 600 P HA -0.127 nan 4.420 nan 0.000 0.216 600 P C 1.106 178.414 177.300 0.012 0.000 1.153 600 P CA 1.227 64.334 63.100 0.012 0.000 0.858 600 P CB 0.206 31.909 31.700 0.006 0.000 0.789 601 E N -0.802 119.405 120.200 0.012 0.000 2.106 601 E HA -0.107 4.239 4.350 -0.007 0.000 0.192 601 E C 2.065 178.673 176.600 0.014 0.000 0.984 601 E CA 1.143 57.549 56.400 0.011 0.000 0.806 601 E CB -0.390 29.315 29.700 0.008 0.000 0.750 601 E HN 0.215 nan 8.360 nan 0.000 0.458 602 S N 1.099 116.810 115.700 0.017 0.000 2.368 602 S HA -0.144 4.322 4.470 -0.007 0.000 0.225 602 S C 1.920 176.534 174.600 0.023 0.000 1.030 602 S CA 0.680 58.892 58.200 0.020 0.000 0.999 602 S CB -0.193 63.024 63.200 0.028 0.000 0.844 602 S HN 0.140 nan 8.310 nan 0.000 0.459 603 L N 2.140 123.378 121.223 0.025 0.000 2.046 603 L HA -0.029 4.307 4.340 -0.007 0.000 0.208 603 L C 2.276 179.161 176.870 0.025 0.000 1.077 603 L CA 1.751 56.606 54.840 0.025 0.000 0.747 603 L CB -0.596 41.476 42.059 0.022 0.000 0.896 603 L HN 0.107 nan 8.230 nan 0.000 0.432 604 R N -0.582 119.932 120.500 0.022 0.000 2.091 604 R HA -0.115 4.220 4.340 -0.007 0.000 0.238 604 R C 2.239 178.558 176.300 0.031 0.000 1.136 604 R CA 2.038 58.155 56.100 0.028 0.000 0.959 604 R CB -0.867 29.443 30.300 0.018 0.000 0.856 604 R HN 0.448 nan 8.270 nan 0.000 0.437 605 S N 0.221 115.934 115.700 0.022 0.000 2.368 605 S HA -0.121 4.344 4.470 -0.007 0.000 0.225 605 S C 1.705 176.314 174.600 0.016 0.000 1.030 605 S CA 1.606 59.816 58.200 0.018 0.000 0.999 605 S CB -0.317 62.890 63.200 0.012 0.000 0.844 605 S HN 0.247 nan 8.310 nan 0.000 0.459 606 K N 1.459 121.869 120.400 0.017 0.000 2.103 606 K HA 0.083 4.398 4.320 -0.007 0.000 0.204 606 K C 1.795 178.402 176.600 0.012 0.000 1.052 606 K CA 0.896 57.191 56.287 0.013 0.000 0.945 606 K CB -0.691 31.819 32.500 0.016 0.000 0.722 606 K HN 0.164 nan 8.250 nan 0.000 0.443 607 V N 1.529 121.457 119.914 0.024 0.000 2.343 607 V HA -0.241 3.875 4.120 -0.007 0.000 0.247 607 V C 1.549 177.646 176.094 0.004 0.000 1.051 607 V CA 2.145 64.461 62.300 0.026 0.000 1.036 607 V CB -0.544 31.326 31.823 0.077 0.000 0.654 607 V HN 0.346 nan 8.190 nan 0.000 0.451 608 D N -0.275 120.141 120.400 0.028 0.000 2.123 608 D HA -0.211 4.424 4.640 -0.007 0.000 0.196 608 D C 2.163 178.453 176.300 -0.017 0.000 0.992 608 D CA 1.645 55.654 54.000 0.015 0.000 0.833 608 D CB -0.149 40.669 40.800 0.031 0.000 0.954 608 D HN 0.612 nan 8.370 nan 0.000 0.455 609 E N 0.292 120.487 120.200 -0.009 0.000 2.051 609 E HA -0.162 4.184 4.350 -0.007 0.000 0.192 609 E C 2.014 178.598 176.600 -0.027 0.000 0.991 609 E CA 1.100 57.492 56.400 -0.014 0.000 0.799 609 E CB -0.029 29.667 29.700 -0.007 0.000 0.748 609 E HN 0.171 nan 8.360 nan 0.000 0.449 610 A N 0.528 123.329 122.820 -0.032 0.000 1.908 610 A HA -0.156 4.159 4.320 -0.007 0.000 0.218 610 A C 2.408 179.952 177.584 -0.067 0.000 1.181 610 A CA 1.568 53.580 52.037 -0.041 0.000 0.627 610 A CB -0.709 18.271 19.000 -0.034 0.000 0.818 610 A HN 0.243 nan 8.150 nan 0.000 0.445 611 V N -0.253 119.593 119.914 -0.113 0.000 2.343 611 V HA -0.241 3.875 4.120 -0.007 0.000 0.247 611 V C 3.041 179.082 176.094 -0.089 0.000 1.051 611 V CA 1.929 64.129 62.300 -0.166 0.000 1.036 611 V CB -1.207 30.414 31.823 -0.337 0.000 0.654 611 V HN 0.624 nan 8.190 nan 0.000 0.451 612 A N -0.344 122.441 122.820 -0.059 0.000 1.902 612 A HA -0.141 4.174 4.320 -0.007 0.000 0.217 612 A C 2.383 179.960 177.584 -0.012 0.000 1.181 612 A CA 2.002 54.022 52.037 -0.028 0.000 0.623 612 A CB -0.609 18.380 19.000 -0.017 0.000 0.818 612 A HN 0.334 nan 8.150 nan 0.000 0.443 613 V N -0.379 119.527 119.914 -0.014 0.000 2.358 613 V HA -0.197 3.919 4.120 -0.007 0.000 0.246 613 V C 2.478 178.586 176.094 0.023 0.000 1.047 613 V CA 1.858 64.159 62.300 0.001 0.000 1.035 613 V CB -0.703 31.110 31.823 -0.016 0.000 0.658 613 V HN 0.585 nan 8.190 nan 0.000 0.452 614 L N 0.043 121.269 121.223 0.006 0.000 2.017 614 L HA -0.203 4.133 4.340 -0.007 0.000 0.208 614 L C 2.475 179.381 176.870 0.061 0.000 1.073 614 L CA 1.973 56.834 54.840 0.035 0.000 0.745 614 L CB -0.723 41.335 42.059 -0.001 0.000 0.894 614 L HN 0.339 nan 8.230 nan 0.000 0.432 615 Q N -0.720 119.091 119.800 0.017 0.000 2.084 615 Q HA -0.168 4.168 4.340 -0.007 0.000 0.202 615 Q C 2.250 178.263 176.000 0.023 0.000 0.978 615 Q CA 1.644 57.454 55.803 0.012 0.000 0.844 615 Q CB -0.402 28.330 28.738 -0.009 0.000 0.898 615 Q HN 0.693 nan 8.270 nan 0.000 0.426 616 A N 0.698 123.538 122.820 0.033 0.000 1.930 616 A HA -0.233 4.083 4.320 -0.007 0.000 0.217 616 A C 1.923 179.540 177.584 0.055 0.000 1.175 616 A CA 1.511 53.569 52.037 0.034 0.000 0.627 616 A CB -0.809 18.211 19.000 0.033 0.000 0.815 616 A HN 0.482 nan 8.150 nan 0.000 0.443 617 H N -0.323 118.741 119.070 -0.011 0.000 2.321 617 H HA -0.114 4.438 4.556 -0.008 0.000 0.300 617 H C 2.087 177.411 175.328 -0.006 0.000 1.087 617 H CA 1.968 58.012 56.048 -0.008 0.000 1.319 617 H CB -0.051 29.706 29.762 -0.008 0.000 1.379 617 H HN 0.619 nan 8.280 nan 0.000 0.501 618 Q N 0.006 119.772 119.800 -0.057 0.000 2.084 618 Q HA -0.087 4.248 4.340 -0.007 0.000 0.202 618 Q C 2.483 178.422 176.000 -0.102 0.000 0.978 618 Q CA 1.211 56.950 55.803 -0.107 0.000 0.844 618 Q CB -0.022 28.712 28.738 -0.008 0.000 0.898 618 Q HN 0.502 nan 8.270 nan 0.000 0.426 619 A N 1.000 123.785 122.820 -0.058 0.000 1.929 619 A HA -0.157 4.158 4.320 -0.007 0.000 0.216 619 A C 2.011 179.561 177.584 -0.056 0.000 1.176 619 A CA 1.420 53.430 52.037 -0.044 0.000 0.628 619 A CB -0.218 18.769 19.000 -0.021 0.000 0.816 619 A HN 0.074 nan 8.150 nan 0.000 0.444 620 K N 0.655 121.014 120.400 -0.068 0.000 2.025 620 K HA -0.114 4.202 4.320 -0.007 0.000 0.207 620 K C 1.800 178.345 176.600 -0.092 0.000 1.049 620 K CA 1.971 58.219 56.287 -0.064 0.000 0.933 620 K CB -0.332 32.140 32.500 -0.046 0.000 0.714 620 K HN 0.595 nan 8.250 nan 0.000 0.438 621 E N -0.298 119.803 120.200 -0.165 0.000 2.077 621 E HA -0.169 4.176 4.350 -0.007 0.000 0.193 621 E C 1.970 178.512 176.600 -0.097 0.000 0.989 621 E CA 1.102 57.405 56.400 -0.161 0.000 0.800 621 E CB -0.205 29.332 29.700 -0.271 0.000 0.746 621 E HN 0.432 nan 8.360 nan 0.000 0.452 622 A N 1.688 124.456 122.820 -0.087 0.000 1.902 622 A HA -0.100 4.216 4.320 -0.007 0.000 0.217 622 A C 2.430 179.990 177.584 -0.040 0.000 1.181 622 A CA 1.712 53.717 52.037 -0.053 0.000 0.623 622 A CB -0.596 18.378 19.000 -0.043 0.000 0.818 622 A HN 0.285 nan 8.150 nan 0.000 0.443 623 A N -0.865 121.932 122.820 -0.039 0.000 1.972 623 A HA -0.206 4.110 4.320 -0.007 0.000 0.219 623 A C 2.101 179.670 177.584 -0.026 0.000 1.169 623 A CA 1.607 53.627 52.037 -0.028 0.000 0.635 623 A CB -0.530 18.455 19.000 -0.024 0.000 0.810 623 A HN 0.660 nan 8.150 nan 0.000 0.446 624 Q N -0.717 119.064 119.800 -0.032 0.000 2.167 624 Q HA -0.115 4.221 4.340 -0.007 0.000 0.202 624 Q C 1.593 177.580 176.000 -0.022 0.000 0.970 624 Q CA 1.500 57.287 55.803 -0.026 0.000 0.855 624 Q CB -0.086 28.634 28.738 -0.030 0.000 0.911 624 Q HN 0.630 nan 8.270 nan 0.000 0.438 625 K N -0.467 119.918 120.400 -0.025 0.000 2.367 625 K HA 0.190 4.505 4.320 -0.007 0.000 0.194 625 K C 0.484 177.074 176.600 -0.016 0.000 1.027 625 K CA -0.074 56.201 56.287 -0.020 0.000 1.075 625 K CB 0.631 33.118 32.500 -0.022 0.000 0.845 625 K HN 0.049 nan 8.250 nan 0.000 0.529 626 A N 0.000 122.810 122.820 -0.017 0.000 2.254 626 A HA 0.000 4.316 4.320 -0.007 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