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 3kuj_1_A DATA FIRST_RESID 544 DATA SEQUENCE PLTASMLASA PPQEQKQMLG ERLFPLIQAM HPTLAGKITG MLLEIDNSEL DATA SEQUENCE LHMLESPESL RSKVDEAVAV LQAHQAK 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 544 P HA 0.000 nan 4.420 nan 0.000 0.000 544 P C 0.000 177.305 177.300 0.008 0.000 0.000 544 P CA 0.000 63.104 63.100 0.006 0.000 0.000 544 P CB 0.000 31.703 31.700 0.005 0.000 0.000 545 L N 2.133 123.362 121.223 0.009 0.000 2.410 545 L HA 0.581 4.840 4.340 -0.136 0.000 0.273 545 L C 0.466 177.344 176.870 0.012 0.000 1.152 545 L CA 0.877 55.724 54.840 0.011 0.000 0.855 545 L CB 0.510 42.577 42.059 0.013 0.000 1.129 545 L HN 0.706 nan 8.230 nan 0.000 0.463 546 T N 1.605 116.166 114.554 0.012 0.000 2.942 546 T HA 0.692 4.960 4.350 -0.136 0.000 0.289 546 T C 1.003 175.712 174.700 0.015 0.000 1.044 546 T CA -0.298 61.810 62.100 0.013 0.000 1.023 546 T CB 1.453 70.328 68.868 0.011 0.000 1.123 546 T HN 0.684 nan 8.240 nan 0.000 0.512 547 A N 1.120 123.950 122.820 0.017 0.000 1.908 547 A HA -0.020 4.218 4.320 -0.136 0.000 0.218 547 A C 2.610 180.201 177.584 0.012 0.000 1.181 547 A CA 2.299 54.346 52.037 0.016 0.000 0.627 547 A CB -1.449 17.562 19.000 0.018 0.000 0.818 547 A HN 0.961 nan 8.150 nan 0.000 0.445 548 S N -0.841 114.865 115.700 0.011 0.000 2.370 548 S HA -0.206 4.182 4.470 -0.136 0.000 0.226 548 S C 2.116 176.721 174.600 0.008 0.000 1.033 548 S CA 1.908 60.113 58.200 0.008 0.000 1.011 548 S CB -0.440 62.764 63.200 0.007 0.000 0.852 548 S HN 0.544 nan 8.310 nan 0.000 0.457 549 M N 0.379 119.984 119.600 0.008 0.000 2.117 549 M HA -0.062 4.336 4.480 -0.136 0.000 0.262 549 M C 2.173 178.478 176.300 0.008 0.000 1.065 549 M CA 1.438 56.743 55.300 0.008 0.000 1.114 549 M CB -0.463 32.142 32.600 0.008 0.000 1.361 549 M HN 0.336 nan 8.290 nan 0.000 0.408 550 L N -0.410 120.819 121.223 0.010 0.000 2.027 550 L HA -0.151 4.108 4.340 -0.136 0.000 0.206 550 L C 2.738 179.613 176.870 0.008 0.000 1.074 550 L CA 1.192 56.038 54.840 0.010 0.000 0.745 550 L CB -0.695 41.372 42.059 0.013 0.000 0.898 550 L HN 0.289 nan 8.230 nan 0.000 0.433 551 A N -1.394 121.431 122.820 0.008 0.000 2.015 551 A HA -0.132 4.106 4.320 -0.136 0.000 0.219 551 A C 2.334 179.921 177.584 0.005 0.000 1.163 551 A CA 1.759 53.800 52.037 0.007 0.000 0.646 551 A CB -0.330 18.674 19.000 0.006 0.000 0.806 551 A HN 0.370 nan 8.150 nan 0.000 0.448 552 S N -0.656 115.047 115.700 0.005 0.000 2.548 552 S HA 0.448 4.836 4.470 -0.136 0.000 0.215 552 S C 0.886 175.488 174.600 0.003 0.000 0.976 552 S CA 0.251 58.453 58.200 0.004 0.000 0.908 552 S CB -0.125 63.077 63.200 0.004 0.000 0.781 552 S HN 0.707 nan 8.310 nan 0.000 0.519 553 A N 2.831 125.653 122.820 0.004 0.000 2.340 553 A HA 0.573 4.812 4.320 -0.136 0.000 0.268 553 A C -2.629 174.957 177.584 0.002 0.000 1.100 553 A CA -1.633 50.406 52.037 0.003 0.000 0.803 553 A CB -0.178 18.824 19.000 0.004 0.000 1.043 553 A HN 0.070 nan 8.150 nan 0.000 0.488 554 P HA 0.105 nan 4.420 nan 0.000 0.264 554 P C -1.980 175.321 177.300 0.001 0.000 1.183 554 P CA -0.794 62.306 63.100 0.001 0.000 0.763 554 P CB 0.092 31.792 31.700 -0.000 0.000 0.807 555 P HA -0.240 nan 4.420 nan 0.000 0.217 555 P C 1.397 178.698 177.300 0.001 0.000 1.148 555 P CA 1.570 64.671 63.100 0.002 0.000 0.834 555 P CB -0.282 31.419 31.700 0.001 0.000 0.783 556 Q N -0.488 119.312 119.800 -0.000 0.000 2.436 556 Q HA -0.115 4.143 4.340 -0.136 0.000 0.209 556 Q C 1.230 177.229 176.000 -0.002 0.000 0.965 556 Q CA 1.286 57.088 55.803 -0.001 0.000 0.910 556 Q CB -0.437 28.300 28.738 -0.002 0.000 0.980 556 Q HN 0.188 nan 8.270 nan 0.000 0.491 557 E N 0.372 120.571 120.200 -0.001 0.000 2.460 557 E HA 0.023 4.292 4.350 -0.136 0.000 0.200 557 E C 1.483 178.083 176.600 0.001 0.000 1.011 557 E CA 0.112 56.511 56.400 -0.001 0.000 0.912 557 E CB 0.408 30.107 29.700 -0.002 0.000 0.953 557 E HN 0.419 nan 8.360 nan 0.000 0.494 558 Q N 0.464 120.266 119.800 0.003 0.000 2.050 558 Q HA -0.141 4.117 4.340 -0.136 0.000 0.202 558 Q C 1.590 177.595 176.000 0.008 0.000 0.980 558 Q CA 1.064 56.871 55.803 0.006 0.000 0.840 558 Q CB 0.068 28.811 28.738 0.007 0.000 0.898 558 Q HN 0.013 nan 8.270 nan 0.000 0.424 559 K N 0.603 121.007 120.400 0.007 0.000 2.057 559 K HA -0.198 4.040 4.320 -0.136 0.000 0.207 559 K C 2.035 178.640 176.600 0.009 0.000 1.049 559 K CA 1.295 57.588 56.287 0.009 0.000 0.931 559 K CB -0.252 32.252 32.500 0.007 0.000 0.714 559 K HN 0.152 nan 8.250 nan 0.000 0.440 560 Q N 0.891 120.693 119.800 0.002 0.000 2.084 560 Q HA -0.028 4.231 4.340 -0.136 0.000 0.202 560 Q C 2.065 178.066 176.000 0.003 0.000 0.978 560 Q CA 1.586 57.387 55.803 -0.003 0.000 0.844 560 Q CB -0.115 28.616 28.738 -0.011 0.000 0.898 560 Q HN 0.265 nan 8.270 nan 0.000 0.426 561 M N -0.666 118.938 119.600 0.006 0.000 2.108 561 M HA -0.173 4.225 4.480 -0.136 0.000 0.261 561 M C 2.021 178.332 176.300 0.018 0.000 1.066 561 M CA 1.405 56.711 55.300 0.010 0.000 1.107 561 M CB -0.296 32.309 32.600 0.009 0.000 1.356 561 M HN 0.236 nan 8.290 nan 0.000 0.406 562 L N -0.608 120.627 121.223 0.021 0.000 2.056 562 L HA -0.101 4.157 4.340 -0.136 0.000 0.207 562 L C 2.715 179.610 176.870 0.042 0.000 1.078 562 L CA 1.332 56.189 54.840 0.028 0.000 0.749 562 L CB -1.164 40.911 42.059 0.027 0.000 0.901 562 L HN 0.414 nan 8.230 nan 0.000 0.433 563 G N -0.488 108.337 108.800 0.042 0.000 2.440 563 G HA2 -0.257 3.621 3.960 -0.136 0.000 0.218 563 G HA3 -0.257 3.621 3.960 -0.136 0.000 0.218 563 G C 1.406 176.359 174.900 0.088 0.000 1.154 563 G CA 0.683 45.822 45.100 0.064 0.000 0.767 563 G HN 0.422 nan 8.290 nan 0.000 0.552 564 E N -0.073 120.156 120.200 0.049 0.000 2.153 564 E HA -0.083 4.185 4.350 -0.136 0.000 0.194 564 E C 2.734 179.386 176.600 0.088 0.000 0.988 564 E CA 0.522 56.953 56.400 0.053 0.000 0.811 564 E CB 0.044 29.756 29.700 0.019 0.000 0.746 564 E HN 0.219 nan 8.360 nan 0.000 0.466 565 R N 0.107 120.649 120.500 0.070 0.000 2.112 565 R HA 0.069 4.327 4.340 -0.136 0.000 0.216 565 R C 2.337 178.677 176.300 0.067 0.000 1.080 565 R CA 0.469 56.605 56.100 0.060 0.000 0.996 565 R CB -0.438 29.883 30.300 0.035 0.000 0.902 565 R HN 0.221 nan 8.270 nan 0.000 0.449 566 L N -0.121 121.150 121.223 0.078 0.000 2.109 566 L HA -0.048 4.211 4.340 -0.136 0.000 0.207 566 L C 2.298 179.219 176.870 0.086 0.000 1.086 566 L CA 0.799 55.679 54.840 0.067 0.000 0.760 566 L CB -0.467 41.629 42.059 0.062 0.000 0.910 566 L HN -0.012 nan 8.230 nan 0.000 0.437 567 F N 2.177 122.130 119.950 0.006 0.000 2.091 567 F HA -0.159 4.312 4.527 -0.092 0.000 0.299 567 F C -0.500 175.305 175.800 0.009 0.000 1.103 567 F CA 1.668 59.673 58.000 0.009 0.000 1.228 567 F CB -1.388 37.617 39.000 0.008 0.000 0.984 567 F HN 0.056 nan 8.300 nan 0.000 0.477 568 P HA -0.158 nan 4.420 nan 0.000 0.218 568 P C 2.043 179.258 177.300 -0.142 0.000 1.149 568 P CA 1.671 64.725 63.100 -0.077 0.000 0.817 568 P CB -0.252 31.478 31.700 0.049 0.000 0.785 569 L N -1.219 119.949 121.223 -0.091 0.000 2.027 569 L HA -0.110 4.148 4.340 -0.136 0.000 0.206 569 L C 2.638 179.437 176.870 -0.118 0.000 1.074 569 L CA 1.351 56.141 54.840 -0.084 0.000 0.745 569 L CB -0.871 41.161 42.059 -0.045 0.000 0.898 569 L HN -0.128 nan 8.230 nan 0.000 0.433 570 I N -0.467 120.016 120.570 -0.145 0.000 2.315 570 I HA -0.282 3.807 4.170 -0.136 0.000 0.248 570 I C 2.727 178.723 176.117 -0.203 0.000 1.117 570 I CA 1.122 62.345 61.300 -0.128 0.000 1.404 570 I CB -0.278 37.663 38.000 -0.097 0.000 1.071 570 I HN 0.373 nan 8.210 nan 0.000 0.419 571 Q N 1.258 120.805 119.800 -0.423 0.000 2.170 571 Q HA -0.229 4.029 4.340 -0.136 0.000 0.203 571 Q C 2.307 178.175 176.000 -0.219 0.000 0.976 571 Q CA 1.776 57.331 55.803 -0.414 0.000 0.858 571 Q CB -0.056 28.271 28.738 -0.686 0.000 0.907 571 Q HN 0.553 nan 8.270 nan 0.000 0.433 572 A N 0.509 123.218 122.820 -0.185 0.000 1.933 572 A HA -0.196 4.043 4.320 -0.136 0.000 0.218 572 A C 1.977 179.464 177.584 -0.162 0.000 1.175 572 A CA 1.692 53.648 52.037 -0.136 0.000 0.628 572 A CB -0.451 18.486 19.000 -0.106 0.000 0.814 572 A HN 0.481 nan 8.150 nan 0.000 0.444 573 M N -1.522 117.963 119.600 -0.191 0.000 2.236 573 M HA 0.013 4.412 4.480 -0.136 0.000 0.266 573 M C 0.075 175.996 176.300 -0.633 0.000 1.070 573 M CA 0.999 56.094 55.300 -0.342 0.000 1.137 573 M CB 0.055 32.523 32.600 -0.220 0.000 1.378 573 M HN 0.311 nan 8.290 nan 0.000 0.426 574 H N -1.257 117.763 119.070 -0.084 0.000 2.651 574 H HA 0.239 4.766 4.556 -0.049 0.000 0.252 574 H C -2.148 173.132 175.328 -0.080 0.000 1.365 574 H CA -1.402 54.606 56.048 -0.066 0.000 1.539 574 H CB 0.649 30.379 29.762 -0.054 0.000 1.621 574 H HN -0.059 nan 8.280 nan 0.000 0.526 575 P HA -0.158 nan 4.420 nan 0.000 0.219 575 P C 1.723 179.038 177.300 0.026 0.000 1.146 575 P CA 1.528 64.618 63.100 -0.015 0.000 0.808 575 P CB 0.422 32.113 31.700 -0.016 0.000 0.779 576 T N -2.645 111.939 114.554 0.051 0.000 3.010 576 T HA 0.064 4.332 4.350 -0.136 0.000 0.252 576 T C 1.525 176.263 174.700 0.063 0.000 1.047 576 T CA 0.356 62.490 62.100 0.057 0.000 1.140 576 T CB -0.765 68.131 68.868 0.048 0.000 0.885 576 T HN -0.054 nan 8.240 nan 0.000 0.464 577 L N 1.168 122.428 121.223 0.061 0.000 2.599 577 L HA 0.350 4.609 4.340 -0.136 0.000 0.230 577 L C 3.021 179.916 176.870 0.042 0.000 1.141 577 L CA 0.370 55.229 54.840 0.032 0.000 0.877 577 L CB -0.566 41.471 42.059 -0.037 0.000 1.009 577 L HN 0.364 nan 8.230 nan 0.000 0.447 578 A N 0.975 123.822 122.820 0.046 0.000 1.892 578 A HA -0.191 4.048 4.320 -0.136 0.000 0.218 578 A C 2.416 180.100 177.584 0.166 0.000 1.188 578 A CA 2.022 54.052 52.037 -0.011 0.000 0.631 578 A CB -1.112 17.713 19.000 -0.291 0.000 0.822 578 A HN 0.432 nan 8.150 nan 0.000 0.447 579 G N -0.497 108.484 108.800 0.302 0.000 2.421 579 G HA2 -0.264 3.614 3.960 -0.136 0.000 0.216 579 G HA3 -0.264 3.614 3.960 -0.136 0.000 0.216 579 G C 1.650 176.640 174.900 0.149 0.000 1.171 579 G CA 1.522 46.804 45.100 0.304 0.000 0.775 579 G HN 0.548 nan 8.290 nan 0.000 0.543 580 K N 0.646 121.101 120.400 0.092 0.000 2.025 580 K HA 0.096 4.334 4.320 -0.136 0.000 0.207 580 K C 2.396 179.015 176.600 0.030 0.000 1.049 580 K CA 0.916 57.229 56.287 0.045 0.000 0.933 580 K CB -0.517 31.997 32.500 0.023 0.000 0.714 580 K HN 0.385 nan 8.250 nan 0.000 0.438 581 I N 0.259 120.843 120.570 0.023 0.000 2.226 581 I HA -0.267 3.822 4.170 -0.136 0.000 0.245 581 I C 1.897 178.033 176.117 0.033 0.000 1.100 581 I CA 1.529 62.831 61.300 0.002 0.000 1.374 581 I CB -0.535 37.449 38.000 -0.026 0.000 1.057 581 I HN 0.178 nan 8.210 nan 0.000 0.413 582 T N 0.597 115.198 114.554 0.079 0.000 2.684 582 T HA -0.143 4.126 4.350 -0.136 0.000 0.267 582 T C 1.984 176.728 174.700 0.074 0.000 1.036 582 T CA 1.571 63.735 62.100 0.107 0.000 1.148 582 T CB -0.825 68.184 68.868 0.235 0.000 0.863 582 T HN 0.592 nan 8.240 nan 0.000 0.436 583 G N 1.207 110.047 108.800 0.065 0.000 2.440 583 G HA2 -0.231 3.647 3.960 -0.136 0.000 0.218 583 G HA3 -0.231 3.647 3.960 -0.136 0.000 0.218 583 G C 1.563 176.473 174.900 0.017 0.000 1.154 583 G CA 0.909 46.029 45.100 0.034 0.000 0.767 583 G HN 0.423 nan 8.290 nan 0.000 0.552 584 M N -0.503 119.103 119.600 0.010 0.000 2.132 584 M HA 0.049 4.448 4.480 -0.136 0.000 0.263 584 M C 2.381 178.683 176.300 0.003 0.000 1.065 584 M CA 0.875 56.173 55.300 -0.004 0.000 1.122 584 M CB -0.297 32.292 32.600 -0.018 0.000 1.365 584 M HN 0.123 nan 8.290 nan 0.000 0.411 585 L N 0.041 121.271 121.223 0.012 0.000 2.201 585 L HA -0.108 4.151 4.340 -0.136 0.000 0.212 585 L C 2.053 178.935 176.870 0.020 0.000 1.105 585 L CA 1.473 56.323 54.840 0.017 0.000 0.775 585 L CB -0.700 41.372 42.059 0.022 0.000 0.913 585 L HN 0.294 nan 8.230 nan 0.000 0.440 586 L N -0.850 120.387 121.223 0.023 0.000 2.549 586 L HA -0.145 4.113 4.340 -0.136 0.000 0.229 586 L C 1.977 178.856 176.870 0.014 0.000 1.158 586 L CA 0.586 55.438 54.840 0.022 0.000 0.842 586 L CB -0.391 41.683 42.059 0.024 0.000 0.952 586 L HN 0.380 nan 8.230 nan 0.000 0.452 587 E N 0.126 120.331 120.200 0.009 0.000 2.427 587 E HA 0.030 4.299 4.350 -0.136 0.000 0.196 587 E C 0.706 177.310 176.600 0.007 0.000 1.028 587 E CA 0.020 56.423 56.400 0.005 0.000 0.864 587 E CB 0.257 29.956 29.700 -0.001 0.000 0.813 587 E HN 0.466 nan 8.360 nan 0.000 0.514 588 I N 2.974 123.551 120.570 0.011 0.000 2.836 588 I HA -0.080 4.009 4.170 -0.136 0.000 0.285 588 I C 0.671 176.797 176.117 0.015 0.000 1.174 588 I CA -0.505 60.803 61.300 0.014 0.000 1.405 588 I CB 0.321 38.333 38.000 0.020 0.000 1.385 588 I HN 0.031 nan 8.210 nan 0.000 0.594 589 D N 4.017 124.426 120.400 0.015 0.000 2.368 589 D HA -0.047 4.512 4.640 -0.136 0.000 0.240 589 D C 0.478 176.790 176.300 0.020 0.000 1.169 589 D CA -0.245 53.764 54.000 0.014 0.000 0.906 589 D CB 0.407 41.212 40.800 0.010 0.000 1.187 589 D HN 0.331 nan 8.370 nan 0.000 0.435 590 N N 0.363 119.073 118.700 0.018 0.000 2.244 590 N HA -0.166 4.493 4.740 -0.136 0.000 0.183 590 N C 1.587 177.114 175.510 0.029 0.000 1.016 590 N CA 1.036 54.099 53.050 0.022 0.000 0.866 590 N CB -0.465 38.032 38.487 0.017 0.000 0.980 590 N HN 0.543 nan 8.380 nan 0.000 0.430 591 S N 0.875 116.590 115.700 0.026 0.000 2.356 591 S HA -0.178 4.211 4.470 -0.136 0.000 0.223 591 S C 1.852 176.485 174.600 0.055 0.000 1.032 591 S CA 1.387 59.606 58.200 0.031 0.000 1.005 591 S CB -0.143 63.066 63.200 0.014 0.000 0.867 591 S HN 0.283 nan 8.310 nan 0.000 0.449 592 E N 1.001 121.231 120.200 0.050 0.000 2.106 592 E HA -0.015 4.253 4.350 -0.136 0.000 0.192 592 E C 1.978 178.636 176.600 0.098 0.000 0.984 592 E CA 1.177 57.626 56.400 0.081 0.000 0.806 592 E CB -0.564 29.168 29.700 0.052 0.000 0.750 592 E HN 0.613 nan 8.360 nan 0.000 0.458 593 L N -0.124 121.136 121.223 0.061 0.000 2.046 593 L HA -0.159 4.100 4.340 -0.136 0.000 0.208 593 L C 2.426 179.324 176.870 0.046 0.000 1.077 593 L CA 0.898 55.767 54.840 0.048 0.000 0.747 593 L CB -0.505 41.575 42.059 0.035 0.000 0.896 593 L HN 0.264 nan 8.230 nan 0.000 0.432 594 L N -0.763 120.493 121.223 0.055 0.000 2.046 594 L HA -0.272 3.986 4.340 -0.136 0.000 0.208 594 L C 2.645 179.553 176.870 0.064 0.000 1.077 594 L CA 1.817 56.687 54.840 0.050 0.000 0.747 594 L CB -0.860 41.228 42.059 0.049 0.000 0.896 594 L HN 0.293 nan 8.230 nan 0.000 0.432 595 H N -0.797 118.277 119.070 0.007 0.000 2.352 595 H HA -0.205 4.274 4.556 -0.130 0.000 0.299 595 H C 2.091 177.423 175.328 0.006 0.000 1.097 595 H CA 2.307 58.358 56.048 0.006 0.000 1.311 595 H CB 0.122 29.887 29.762 0.005 0.000 1.377 595 H HN 0.370 nan 8.280 nan 0.000 0.504 596 M N 0.162 119.721 119.600 -0.068 0.000 2.159 596 M HA -0.163 4.235 4.480 -0.136 0.000 0.263 596 M C 2.682 178.920 176.300 -0.104 0.000 1.063 596 M CA 1.083 56.320 55.300 -0.106 0.000 1.110 596 M CB -0.116 32.478 32.600 -0.010 0.000 1.374 596 M HN 0.212 nan 8.290 nan 0.000 0.411 597 L N -0.108 121.080 121.223 -0.059 0.000 2.083 597 L HA -0.206 4.052 4.340 -0.136 0.000 0.209 597 L C 2.228 179.058 176.870 -0.067 0.000 1.083 597 L CA 1.246 56.060 54.840 -0.043 0.000 0.752 597 L CB -0.298 41.754 42.059 -0.012 0.000 0.899 597 L HN 0.334 nan 8.230 nan 0.000 0.433 598 E N -1.784 118.353 120.200 -0.104 0.000 2.442 598 E HA -0.006 4.263 4.350 -0.136 0.000 0.195 598 E C 0.595 177.104 176.600 -0.152 0.000 1.030 598 E CA 0.152 56.491 56.400 -0.101 0.000 0.869 598 E CB 0.495 30.157 29.700 -0.063 0.000 0.857 598 E HN 0.114 nan 8.360 nan 0.000 0.505 599 S N 1.206 116.756 115.700 -0.249 0.000 2.653 599 S HA 0.255 4.643 4.470 -0.136 0.000 0.272 599 S C -2.182 172.326 174.600 -0.152 0.000 1.221 599 S CA -1.849 56.203 58.200 -0.246 0.000 1.149 599 S CB 1.035 63.937 63.200 -0.497 0.000 1.029 599 S HN -0.232 nan 8.310 nan 0.000 0.481 600 P HA -0.138 nan 4.420 nan 0.000 0.216 600 P C 0.820 178.093 177.300 -0.045 0.000 1.150 600 P CA 1.294 64.359 63.100 -0.059 0.000 0.843 600 P CB 0.163 31.837 31.700 -0.043 0.000 0.787 601 E N -0.728 119.449 120.200 -0.038 0.000 2.110 601 E HA -0.116 4.153 4.350 -0.136 0.000 0.193 601 E C 2.038 178.632 176.600 -0.011 0.000 0.988 601 E CA 1.378 57.767 56.400 -0.017 0.000 0.804 601 E CB -0.969 28.728 29.700 -0.005 0.000 0.745 601 E HN 0.188 nan 8.360 nan 0.000 0.458 602 S N 0.782 116.465 115.700 -0.028 0.000 2.368 602 S HA -0.100 4.289 4.470 -0.136 0.000 0.224 602 S C 1.839 176.435 174.600 -0.007 0.000 1.029 602 S CA 0.813 59.011 58.200 -0.003 0.000 0.988 602 S CB -0.283 62.899 63.200 -0.030 0.000 0.838 602 S HN 0.161 nan 8.310 nan 0.000 0.462 603 L N 2.315 123.518 121.223 -0.035 0.000 2.017 603 L HA -0.014 4.245 4.340 -0.136 0.000 0.208 603 L C 2.340 179.209 176.870 -0.001 0.000 1.073 603 L CA 1.771 56.600 54.840 -0.018 0.000 0.745 603 L CB -0.579 41.462 42.059 -0.030 0.000 0.894 603 L HN 0.147 nan 8.230 nan 0.000 0.432 604 R N -1.162 119.336 120.500 -0.003 0.000 2.096 604 R HA -0.169 4.090 4.340 -0.136 0.000 0.235 604 R C 2.485 178.796 176.300 0.019 0.000 1.127 604 R CA 1.505 57.611 56.100 0.010 0.000 0.968 604 R CB -0.419 29.883 30.300 0.003 0.000 0.861 604 R HN 0.535 nan 8.270 nan 0.000 0.440 605 S N 0.258 115.967 115.700 0.016 0.000 2.368 605 S HA -0.106 4.283 4.470 -0.136 0.000 0.225 605 S C 1.723 176.334 174.600 0.018 0.000 1.030 605 S CA 1.144 59.355 58.200 0.019 0.000 0.999 605 S CB -0.009 63.204 63.200 0.022 0.000 0.844 605 S HN 0.278 nan 8.310 nan 0.000 0.459 606 K N 0.776 121.187 120.400 0.018 0.000 2.062 606 K HA 0.055 4.294 4.320 -0.136 0.000 0.205 606 K C 2.187 178.793 176.600 0.010 0.000 1.051 606 K CA 1.030 57.327 56.287 0.015 0.000 0.941 606 K CB -1.011 31.500 32.500 0.019 0.000 0.719 606 K HN 0.342 nan 8.250 nan 0.000 0.440 607 V N 2.461 122.385 119.914 0.017 0.000 2.287 607 V HA -0.251 3.787 4.120 -0.136 0.000 0.248 607 V C 1.777 177.876 176.094 0.008 0.000 1.053 607 V CA 2.011 64.323 62.300 0.019 0.000 1.027 607 V CB -0.469 31.390 31.823 0.060 0.000 0.646 607 V HN 0.230 nan 8.190 nan 0.000 0.447 608 D N -0.488 119.929 120.400 0.028 0.000 2.144 608 D HA -0.176 4.383 4.640 -0.136 0.000 0.199 608 D C 2.188 178.487 176.300 -0.002 0.000 0.984 608 D CA 1.451 55.466 54.000 0.025 0.000 0.834 608 D CB -0.154 40.666 40.800 0.034 0.000 0.955 608 D HN 0.512 nan 8.370 nan 0.000 0.465 609 E N 0.827 121.026 120.200 -0.001 0.000 2.072 609 E HA -0.075 4.194 4.350 -0.136 0.000 0.191 609 E C 1.895 178.484 176.600 -0.019 0.000 0.985 609 E CA 1.417 57.814 56.400 -0.006 0.000 0.801 609 E CB -0.331 29.369 29.700 -0.000 0.000 0.750 609 E HN 0.142 nan 8.360 nan 0.000 0.452 610 A N 0.077 122.881 122.820 -0.027 0.000 1.902 610 A HA -0.140 4.098 4.320 -0.136 0.000 0.217 610 A C 2.505 180.049 177.584 -0.066 0.000 1.181 610 A CA 1.702 53.714 52.037 -0.041 0.000 0.623 610 A CB -0.797 18.180 19.000 -0.039 0.000 0.818 610 A HN 0.206 nan 8.150 nan 0.000 0.443 611 V N -0.173 119.680 119.914 -0.101 0.000 2.358 611 V HA -0.232 3.807 4.120 -0.136 0.000 0.246 611 V C 3.060 179.106 176.094 -0.079 0.000 1.047 611 V CA 1.867 64.076 62.300 -0.152 0.000 1.035 611 V CB -1.255 30.391 31.823 -0.296 0.000 0.658 611 V HN 0.620 nan 8.190 nan 0.000 0.452 612 A N -0.193 122.600 122.820 -0.045 0.000 1.908 612 A HA -0.177 4.062 4.320 -0.136 0.000 0.218 612 A C 2.396 179.976 177.584 -0.007 0.000 1.181 612 A CA 2.265 54.291 52.037 -0.017 0.000 0.627 612 A CB -0.698 18.298 19.000 -0.006 0.000 0.818 612 A HN 0.341 nan 8.150 nan 0.000 0.445 613 V N -0.505 119.403 119.914 -0.010 0.000 2.307 613 V HA -0.196 3.842 4.120 -0.136 0.000 0.245 613 V C 2.475 178.581 176.094 0.020 0.000 1.045 613 V CA 1.840 64.142 62.300 0.003 0.000 1.024 613 V CB -0.748 31.068 31.823 -0.012 0.000 0.651 613 V HN 0.576 nan 8.190 nan 0.000 0.449 614 L N -0.016 121.203 121.223 -0.006 0.000 2.017 614 L HA -0.217 4.042 4.340 -0.136 0.000 0.208 614 L C 2.468 179.369 176.870 0.052 0.000 1.073 614 L CA 1.994 56.840 54.840 0.011 0.000 0.745 614 L CB -0.679 41.362 42.059 -0.029 0.000 0.894 614 L HN 0.339 nan 8.230 nan 0.000 0.432 615 Q N -1.028 118.780 119.800 0.013 0.000 2.119 615 Q HA -0.126 4.133 4.340 -0.136 0.000 0.201 615 Q C 2.239 178.256 176.000 0.028 0.000 0.972 615 Q CA 1.329 57.141 55.803 0.014 0.000 0.847 615 Q CB -0.286 28.447 28.738 -0.008 0.000 0.903 615 Q HN 0.694 nan 8.270 nan 0.000 0.433 616 A N 0.753 123.595 122.820 0.036 0.000 1.902 616 A HA -0.237 4.001 4.320 -0.136 0.000 0.217 616 A C 1.913 179.529 177.584 0.054 0.000 1.181 616 A CA 1.487 53.546 52.037 0.036 0.000 0.623 616 A CB -0.825 18.197 19.000 0.035 0.000 0.818 616 A HN 0.446 nan 8.150 nan 0.000 0.443 617 H N -0.285 118.778 119.070 -0.011 0.000 2.321 617 H HA -0.125 4.348 4.556 -0.137 0.000 0.300 617 H C 2.125 177.449 175.328 -0.007 0.000 1.087 617 H CA 2.075 58.118 56.048 -0.009 0.000 1.319 617 H CB -0.035 29.722 29.762 -0.009 0.000 1.379 617 H HN 0.638 nan 8.280 nan 0.000 0.501 618 Q N -0.006 119.820 119.800 0.043 0.000 2.084 618 Q HA -0.109 4.149 4.340 -0.136 0.000 0.202 618 Q C 2.549 178.518 176.000 -0.051 0.000 0.978 618 Q CA 1.291 57.089 55.803 -0.009 0.000 0.844 618 Q CB -0.069 28.687 28.738 0.031 0.000 0.898 618 Q HN 0.491 nan 8.270 nan 0.000 0.426 619 A N 1.954 124.754 122.820 -0.032 0.000 1.902 619 A HA -0.157 4.081 4.320 -0.136 0.000 0.217 619 A C 1.321 178.872 177.584 -0.054 0.000 1.181 619 A CA 1.233 53.251 52.037 -0.032 0.000 0.623 619 A CB -0.430 18.561 19.000 -0.015 0.000 0.818 619 A HN 0.353 nan 8.150 nan 0.000 0.443 620 K N 0.000 120.353 120.400 -0.078 0.000 0.000 620 K HA 0.000 4.238 4.320 -0.136 0.000 0.000 620 K CA 0.000 56.235 56.287 -0.087 0.000 0.000 620 K CB 0.000 32.458 32.500 -0.070 0.000 0.000 620 K HN 0.000 nan 8.250 nan 0.000 0.000