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 3kur_1_A DATA FIRST_RESID 544 DATA SEQUENCE PLTASMLASA PPQEQKQMLG ERLFPLIQAM HPTLAGKITG MLLEIDNSEL DATA SEQUENCE LHMLESPESL RSKVDEAVAV LQA 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 0.009 0.000 0.000 544 P CA 0.000 63.104 63.100 0.007 0.000 0.000 544 P CB 0.000 31.703 31.700 0.005 0.000 0.000 545 L N 2.258 123.487 121.223 0.011 0.000 2.349 545 L HA 0.591 4.930 4.340 -0.001 0.000 0.275 545 L C 0.131 177.009 176.870 0.014 0.000 1.115 545 L CA 0.209 55.056 54.840 0.013 0.000 0.820 545 L CB 1.049 43.117 42.059 0.015 0.000 1.135 545 L HN 0.714 nan 8.230 nan 0.000 0.445 546 T N 0.669 115.232 114.554 0.014 0.000 2.932 546 T HA 0.456 4.806 4.350 -0.001 0.000 0.289 546 T C 0.952 175.662 174.700 0.017 0.000 1.039 546 T CA -0.212 61.897 62.100 0.016 0.000 1.024 546 T CB 1.846 70.723 68.868 0.013 0.000 1.090 546 T HN 0.612 nan 8.240 nan 0.000 0.496 547 A N 1.747 124.579 122.820 0.019 0.000 1.892 547 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 547 A C 2.433 180.025 177.584 0.014 0.000 1.188 547 A CA 2.347 54.395 52.037 0.018 0.000 0.631 547 A CB -1.543 17.468 19.000 0.019 0.000 0.822 547 A HN 0.843 nan 8.150 nan 0.000 0.447 548 S N -0.328 115.380 115.700 0.012 0.000 2.370 548 S HA -0.207 4.263 4.470 -0.001 0.000 0.226 548 S C 2.000 176.606 174.600 0.009 0.000 1.033 548 S CA 1.836 60.042 58.200 0.010 0.000 1.011 548 S CB -0.446 62.759 63.200 0.009 0.000 0.852 548 S HN 0.573 nan 8.310 nan 0.000 0.457 549 M N 0.584 120.190 119.600 0.010 0.000 2.175 549 M HA -0.005 4.475 4.480 -0.001 0.000 0.264 549 M C 2.211 178.517 176.300 0.010 0.000 1.063 549 M CA 1.145 56.450 55.300 0.009 0.000 1.119 549 M CB -0.315 32.291 32.600 0.010 0.000 1.377 549 M HN 0.282 nan 8.290 nan 0.000 0.415 550 L N -0.224 121.006 121.223 0.011 0.000 2.044 550 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 550 L C 2.547 179.423 176.870 0.010 0.000 1.075 550 L CA 1.583 56.430 54.840 0.012 0.000 0.747 550 L CB -0.608 41.459 42.059 0.015 0.000 0.903 550 L HN 0.252 nan 8.230 nan 0.000 0.435 551 A N -0.631 122.195 122.820 0.009 0.000 2.019 551 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 551 A C 2.349 179.936 177.584 0.006 0.000 1.164 551 A CA 1.677 53.719 52.037 0.008 0.000 0.644 551 A CB -0.534 18.471 19.000 0.007 0.000 0.805 551 A HN 0.595 nan 8.150 nan 0.000 0.449 552 S N -0.684 115.020 115.700 0.006 0.000 2.562 552 S HA 0.488 4.958 4.470 -0.001 0.000 0.221 552 S C 0.805 175.408 174.600 0.005 0.000 0.975 552 S CA 0.444 58.648 58.200 0.005 0.000 0.918 552 S CB -0.505 62.698 63.200 0.005 0.000 0.772 552 S HN 0.812 nan 8.310 nan 0.000 0.531 553 A N 2.764 125.587 122.820 0.005 0.000 2.293 553 A HA 0.687 5.007 4.320 -0.001 0.000 0.302 553 A C -2.522 175.064 177.584 0.004 0.000 1.119 553 A CA -2.106 49.934 52.037 0.005 0.000 0.823 553 A CB 0.087 19.090 19.000 0.005 0.000 1.097 553 A HN 0.382 nan 8.150 nan 0.000 0.491 554 P HA 0.106 nan 4.420 nan 0.000 0.264 554 P C -2.162 175.140 177.300 0.003 0.000 1.193 554 P CA -0.879 62.223 63.100 0.002 0.000 0.763 554 P CB 0.111 31.811 31.700 0.001 0.000 0.810 555 P HA -0.219 nan 4.420 nan 0.000 0.216 555 P C 1.669 178.971 177.300 0.002 0.000 1.150 555 P CA 1.664 64.766 63.100 0.003 0.000 0.843 555 P CB -0.249 31.453 31.700 0.003 0.000 0.787 556 Q N -0.114 119.687 119.800 0.001 0.000 2.368 556 Q HA -0.166 4.174 4.340 -0.001 0.000 0.210 556 Q C 1.155 177.155 176.000 -0.000 0.000 0.982 556 Q CA 1.516 57.319 55.803 -0.000 0.000 0.884 556 Q CB -0.869 27.868 28.738 -0.001 0.000 0.933 556 Q HN 0.433 nan 8.270 nan 0.000 0.460 557 E N 0.216 120.416 120.200 0.001 0.000 2.490 557 E HA 0.048 4.398 4.350 -0.001 0.000 0.209 557 E C 1.754 178.355 176.600 0.003 0.000 0.971 557 E CA -0.148 56.252 56.400 0.000 0.000 0.988 557 E CB 0.339 30.039 29.700 0.000 0.000 1.029 557 E HN 0.356 nan 8.360 nan 0.000 0.496 558 Q N 1.024 120.827 119.800 0.005 0.000 2.045 558 Q HA -0.198 4.142 4.340 -0.001 0.000 0.206 558 Q C 1.824 177.830 176.000 0.010 0.000 0.991 558 Q CA 1.255 57.063 55.803 0.008 0.000 0.851 558 Q CB 0.053 28.796 28.738 0.009 0.000 0.911 558 Q HN 0.010 nan 8.270 nan 0.000 0.418 559 K N 0.586 120.991 120.400 0.009 0.000 2.026 559 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 559 K C 2.033 178.639 176.600 0.010 0.000 1.048 559 K CA 1.344 57.637 56.287 0.011 0.000 0.929 559 K CB -0.341 32.164 32.500 0.009 0.000 0.713 559 K HN 0.190 nan 8.250 nan 0.000 0.439 560 Q N 0.701 120.503 119.800 0.003 0.000 2.112 560 Q HA -0.102 4.237 4.340 -0.001 0.000 0.206 560 Q C 2.061 178.064 176.000 0.005 0.000 0.987 560 Q CA 1.832 57.634 55.803 -0.001 0.000 0.858 560 Q CB -0.091 28.642 28.738 -0.007 0.000 0.905 560 Q HN 0.262 nan 8.270 nan 0.000 0.420 561 M N -0.954 118.651 119.600 0.008 0.000 2.175 561 M HA -0.108 4.372 4.480 -0.001 0.000 0.264 561 M C 1.876 178.189 176.300 0.020 0.000 1.063 561 M CA 1.099 56.407 55.300 0.013 0.000 1.119 561 M CB -0.069 32.538 32.600 0.011 0.000 1.377 561 M HN 0.241 nan 8.290 nan 0.000 0.415 562 L N -0.778 120.458 121.223 0.022 0.000 2.027 562 L HA -0.094 4.246 4.340 -0.001 0.000 0.206 562 L C 2.664 179.560 176.870 0.043 0.000 1.074 562 L CA 1.337 56.194 54.840 0.030 0.000 0.745 562 L CB -1.256 40.820 42.059 0.028 0.000 0.898 562 L HN 0.406 nan 8.230 nan 0.000 0.433 563 G N -0.456 108.369 108.800 0.041 0.000 2.469 563 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.220 563 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.220 563 G C 1.440 176.389 174.900 0.082 0.000 1.136 563 G CA 0.836 45.972 45.100 0.060 0.000 0.759 563 G HN 0.397 nan 8.290 nan 0.000 0.562 564 E N -0.260 119.970 120.200 0.050 0.000 2.150 564 E HA -0.064 4.285 4.350 -0.001 0.000 0.193 564 E C 2.822 179.475 176.600 0.088 0.000 0.985 564 E CA 0.527 56.961 56.400 0.057 0.000 0.814 564 E CB 0.094 29.809 29.700 0.026 0.000 0.752 564 E HN 0.180 nan 8.360 nan 0.000 0.466 565 R N 0.165 120.706 120.500 0.068 0.000 2.075 565 R HA -0.008 4.332 4.340 -0.001 0.000 0.226 565 R C 2.390 178.731 176.300 0.069 0.000 1.114 565 R CA 0.714 56.849 56.100 0.059 0.000 0.972 565 R CB -0.790 29.532 30.300 0.036 0.000 0.869 565 R HN 0.225 nan 8.270 nan 0.000 0.437 566 L N -0.003 121.268 121.223 0.079 0.000 2.093 566 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 566 L C 2.372 179.300 176.870 0.096 0.000 1.085 566 L CA 1.042 55.926 54.840 0.073 0.000 0.755 566 L CB -0.486 41.616 42.059 0.072 0.000 0.904 566 L HN 0.010 nan 8.230 nan 0.000 0.435 567 F N 1.866 121.821 119.950 0.008 0.000 2.069 567 F HA -0.145 4.383 4.527 0.000 0.000 0.298 567 F C -0.464 175.343 175.800 0.012 0.000 1.113 567 F CA 1.512 59.519 58.000 0.011 0.000 1.214 567 F CB -1.461 37.544 39.000 0.009 0.000 0.978 567 F HN 0.039 nan 8.300 nan 0.000 0.474 568 P HA -0.205 nan 4.420 nan 0.000 0.215 568 P C 2.135 179.343 177.300 -0.153 0.000 1.153 568 P CA 1.898 64.934 63.100 -0.105 0.000 0.853 568 P CB -0.335 31.387 31.700 0.037 0.000 0.788 569 L N -1.194 119.978 121.223 -0.085 0.000 2.012 569 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 569 L C 2.773 179.580 176.870 -0.105 0.000 1.073 569 L CA 1.478 56.272 54.840 -0.076 0.000 0.748 569 L CB -0.955 41.082 42.059 -0.038 0.000 0.891 569 L HN -0.119 nan 8.230 nan 0.000 0.431 570 I N -0.500 119.992 120.570 -0.129 0.000 2.252 570 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 570 I C 2.772 178.780 176.117 -0.182 0.000 1.102 570 I CA 1.228 62.459 61.300 -0.115 0.000 1.385 570 I CB -0.220 37.727 38.000 -0.089 0.000 1.064 570 I HN 0.368 nan 8.210 nan 0.000 0.414 571 Q N 1.002 120.566 119.800 -0.393 0.000 2.170 571 Q HA -0.210 4.129 4.340 -0.001 0.000 0.203 571 Q C 2.273 178.150 176.000 -0.205 0.000 0.976 571 Q CA 1.551 57.122 55.803 -0.386 0.000 0.858 571 Q CB -0.041 28.287 28.738 -0.683 0.000 0.907 571 Q HN 0.550 nan 8.270 nan 0.000 0.433 572 A N 0.677 123.392 122.820 -0.175 0.000 1.940 572 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 572 A C 1.980 179.477 177.584 -0.145 0.000 1.176 572 A CA 1.720 53.680 52.037 -0.127 0.000 0.631 572 A CB -0.454 18.485 19.000 -0.101 0.000 0.814 572 A HN 0.492 nan 8.150 nan 0.000 0.446 573 M N -1.750 117.756 119.600 -0.157 0.000 2.288 573 M HA 0.044 4.524 4.480 -0.001 0.000 0.266 573 M C 0.022 175.997 176.300 -0.541 0.000 1.072 573 M CA 0.943 56.076 55.300 -0.277 0.000 1.132 573 M CB 0.094 32.605 32.600 -0.148 0.000 1.386 573 M HN 0.316 nan 8.290 nan 0.000 0.432 574 H N -0.382 118.638 119.070 -0.084 0.000 2.750 574 H HA 0.206 4.762 4.556 -0.001 0.000 0.261 574 H C -2.066 173.213 175.328 -0.082 0.000 1.387 574 H CA -1.201 54.806 56.048 -0.067 0.000 1.557 574 H CB 0.699 30.428 29.762 -0.054 0.000 1.756 574 H HN -0.024 nan 8.280 nan 0.000 0.580 575 P HA -0.186 nan 4.420 nan 0.000 0.216 575 P C 1.519 178.836 177.300 0.028 0.000 1.150 575 P CA 1.700 64.791 63.100 -0.015 0.000 0.843 575 P CB 0.111 31.803 31.700 -0.014 0.000 0.787 576 T N -3.122 111.465 114.554 0.055 0.000 3.009 576 T HA 0.082 4.432 4.350 -0.001 0.000 0.258 576 T C 1.764 176.495 174.700 0.052 0.000 1.063 576 T CA 0.365 62.496 62.100 0.053 0.000 1.139 576 T CB -0.908 67.987 68.868 0.045 0.000 0.890 576 T HN 0.047 nan 8.240 nan 0.000 0.471 577 L N 0.868 122.120 121.223 0.049 0.000 2.629 577 L HA 0.465 4.805 4.340 -0.001 0.000 0.230 577 L C 2.702 179.587 176.870 0.025 0.000 1.151 577 L CA 0.040 54.886 54.840 0.009 0.000 0.924 577 L CB -0.413 41.600 42.059 -0.077 0.000 1.137 577 L HN 0.334 nan 8.230 nan 0.000 0.457 578 A N 0.701 123.552 122.820 0.052 0.000 1.877 578 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 578 A C 2.368 180.070 177.584 0.196 0.000 1.186 578 A CA 1.786 53.844 52.037 0.035 0.000 0.620 578 A CB -0.921 17.984 19.000 -0.158 0.000 0.822 578 A HN 0.423 nan 8.150 nan 0.000 0.443 579 G N -0.241 108.724 108.800 0.276 0.000 2.440 579 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 579 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 579 G C 1.676 176.654 174.900 0.130 0.000 1.154 579 G CA 1.103 46.349 45.100 0.242 0.000 0.767 579 G HN 0.565 nan 8.290 nan 0.000 0.552 580 K N -0.034 120.416 120.400 0.083 0.000 2.031 580 K HA 0.090 4.410 4.320 -0.001 0.000 0.205 580 K C 2.481 179.100 176.600 0.032 0.000 1.049 580 K CA 0.800 57.112 56.287 0.042 0.000 0.939 580 K CB -0.232 32.279 32.500 0.018 0.000 0.717 580 K HN 0.331 nan 8.250 nan 0.000 0.438 581 I N 1.333 121.918 120.570 0.024 0.000 2.226 581 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 581 I C 2.231 178.371 176.117 0.039 0.000 1.100 581 I CA 1.276 62.579 61.300 0.005 0.000 1.374 581 I CB -0.501 37.481 38.000 -0.030 0.000 1.057 581 I HN 0.158 nan 8.210 nan 0.000 0.413 582 T N 0.369 114.975 114.554 0.087 0.000 2.737 582 T HA -0.106 4.243 4.350 -0.001 0.000 0.265 582 T C 1.979 176.727 174.700 0.080 0.000 1.038 582 T CA 1.457 63.628 62.100 0.117 0.000 1.144 582 T CB -0.770 68.249 68.868 0.251 0.000 0.866 582 T HN 0.567 nan 8.240 nan 0.000 0.434 583 G N 1.403 110.245 108.800 0.069 0.000 2.442 583 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.219 583 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.219 583 G C 1.586 176.504 174.900 0.029 0.000 1.141 583 G CA 0.713 45.837 45.100 0.040 0.000 0.763 583 G HN 0.401 nan 8.290 nan 0.000 0.554 584 M N -0.446 119.169 119.600 0.025 0.000 2.086 584 M HA 0.006 4.485 4.480 -0.001 0.000 0.261 584 M C 2.405 178.715 176.300 0.018 0.000 1.067 584 M CA 0.985 56.294 55.300 0.015 0.000 1.116 584 M CB -0.400 32.204 32.600 0.005 0.000 1.348 584 M HN 0.132 nan 8.290 nan 0.000 0.407 585 L N 0.297 121.534 121.223 0.024 0.000 2.141 585 L HA -0.069 4.271 4.340 -0.001 0.000 0.209 585 L C 2.130 179.017 176.870 0.028 0.000 1.094 585 L CA 1.476 56.331 54.840 0.026 0.000 0.763 585 L CB -0.884 41.193 42.059 0.030 0.000 0.908 585 L HN 0.297 nan 8.230 nan 0.000 0.437 586 L N -0.939 120.303 121.223 0.031 0.000 2.549 586 L HA -0.181 4.159 4.340 -0.001 0.000 0.230 586 L C 2.070 178.952 176.870 0.020 0.000 1.162 586 L CA 0.428 55.284 54.840 0.027 0.000 0.834 586 L CB -0.310 41.765 42.059 0.027 0.000 0.947 586 L HN 0.276 nan 8.230 nan 0.000 0.452 587 E N 0.099 120.310 120.200 0.018 0.000 2.299 587 E HA 0.051 4.401 4.350 -0.001 0.000 0.193 587 E C 0.735 177.344 176.600 0.015 0.000 0.998 587 E CA 0.007 56.416 56.400 0.014 0.000 0.851 587 E CB 0.213 29.920 29.700 0.012 0.000 0.795 587 E HN 0.342 nan 8.360 nan 0.000 0.492 588 I N 2.726 123.307 120.570 0.018 0.000 2.813 588 I HA -0.087 4.083 4.170 -0.001 0.000 0.287 588 I C 0.413 176.542 176.117 0.020 0.000 1.196 588 I CA -0.306 61.006 61.300 0.020 0.000 1.421 588 I CB 0.280 38.295 38.000 0.026 0.000 1.365 588 I HN 0.149 nan 8.210 nan 0.000 0.591 589 D N 5.405 125.816 120.400 0.018 0.000 2.472 589 D HA -0.080 4.560 4.640 -0.001 0.000 0.237 589 D C 0.461 176.774 176.300 0.022 0.000 1.141 589 D CA -0.223 53.787 54.000 0.017 0.000 0.875 589 D CB 0.403 41.211 40.800 0.013 0.000 1.192 589 D HN 0.393 nan 8.370 nan 0.000 0.450 590 N N 0.953 119.664 118.700 0.020 0.000 2.149 590 N HA -0.213 4.526 4.740 -0.001 0.000 0.188 590 N C 1.753 177.280 175.510 0.030 0.000 1.019 590 N CA 1.578 54.641 53.050 0.023 0.000 0.857 590 N CB -0.428 38.070 38.487 0.019 0.000 0.997 590 N HN 0.649 nan 8.380 nan 0.000 0.426 591 S N 0.480 116.196 115.700 0.027 0.000 2.387 591 S HA -0.120 4.350 4.470 -0.001 0.000 0.226 591 S C 1.865 176.496 174.600 0.052 0.000 1.026 591 S CA 1.221 59.440 58.200 0.032 0.000 0.972 591 S CB -0.067 63.144 63.200 0.017 0.000 0.814 591 S HN 0.294 nan 8.310 nan 0.000 0.477 592 E N 0.715 120.944 120.200 0.048 0.000 2.106 592 E HA -0.030 4.319 4.350 -0.001 0.000 0.192 592 E C 1.848 178.505 176.600 0.095 0.000 0.984 592 E CA 0.846 57.293 56.400 0.079 0.000 0.806 592 E CB -0.568 29.166 29.700 0.056 0.000 0.750 592 E HN 0.414 nan 8.360 nan 0.000 0.458 593 L N 0.482 121.742 121.223 0.061 0.000 2.079 593 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 593 L C 2.278 179.178 176.870 0.049 0.000 1.081 593 L CA 1.502 56.372 54.840 0.049 0.000 0.752 593 L CB -0.909 41.172 42.059 0.037 0.000 0.896 593 L HN 0.321 nan 8.230 nan 0.000 0.433 594 L N -1.694 119.564 121.223 0.059 0.000 2.056 594 L HA -0.260 4.080 4.340 -0.001 0.000 0.207 594 L C 2.633 179.546 176.870 0.072 0.000 1.078 594 L CA 1.300 56.173 54.840 0.055 0.000 0.749 594 L CB -0.659 41.434 42.059 0.055 0.000 0.901 594 L HN 0.444 nan 8.230 nan 0.000 0.433 595 H N 0.130 119.205 119.070 0.008 0.000 2.387 595 H HA -0.200 4.356 4.556 -0.001 0.000 0.299 595 H C 2.284 177.617 175.328 0.008 0.000 1.099 595 H CA 1.806 57.859 56.048 0.007 0.000 1.315 595 H CB 0.146 29.912 29.762 0.006 0.000 1.380 595 H HN 0.296 nan 8.280 nan 0.000 0.513 596 M N 0.235 119.800 119.600 -0.059 0.000 2.117 596 M HA -0.166 4.314 4.480 -0.001 0.000 0.262 596 M C 2.620 178.866 176.300 -0.090 0.000 1.065 596 M CA 1.176 56.417 55.300 -0.098 0.000 1.114 596 M CB -0.160 32.431 32.600 -0.014 0.000 1.361 596 M HN 0.206 nan 8.290 nan 0.000 0.408 597 L N -0.168 121.028 121.223 -0.044 0.000 2.353 597 L HA -0.181 4.158 4.340 -0.001 0.000 0.220 597 L C 2.536 179.375 176.870 -0.052 0.000 1.133 597 L CA 0.911 55.731 54.840 -0.032 0.000 0.798 597 L CB -0.383 41.672 42.059 -0.005 0.000 0.922 597 L HN 0.400 nan 8.230 nan 0.000 0.445 598 E N -0.263 119.882 120.200 -0.091 0.000 2.434 598 E HA 0.003 4.353 4.350 -0.001 0.000 0.207 598 E C 0.256 176.771 176.600 -0.141 0.000 0.929 598 E CA 0.276 56.624 56.400 -0.086 0.000 1.001 598 E CB 0.689 30.364 29.700 -0.040 0.000 1.016 598 E HN 0.326 nan 8.360 nan 0.000 0.502 599 S N 0.976 116.524 115.700 -0.255 0.000 2.601 599 S HA 0.405 4.875 4.470 -0.001 0.000 0.312 599 S C -2.214 172.297 174.600 -0.148 0.000 1.107 599 S CA -1.423 56.642 58.200 -0.225 0.000 1.129 599 S CB 1.748 64.767 63.200 -0.302 0.000 0.982 599 S HN -0.179 nan 8.310 nan 0.000 0.469 600 P HA -0.185 nan 4.420 nan 0.000 0.218 600 P C 1.385 178.654 177.300 -0.051 0.000 1.152 600 P CA 1.342 64.407 63.100 -0.060 0.000 0.857 600 P CB 0.197 31.871 31.700 -0.044 0.000 0.787 601 E N -0.912 119.258 120.200 -0.050 0.000 2.072 601 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 601 E C 2.221 178.807 176.600 -0.024 0.000 0.985 601 E CA 1.043 57.426 56.400 -0.028 0.000 0.801 601 E CB -1.086 28.606 29.700 -0.013 0.000 0.750 601 E HN 0.145 nan 8.360 nan 0.000 0.452 602 S N 0.979 116.649 115.700 -0.050 0.000 2.374 602 S HA -0.182 4.288 4.470 -0.001 0.000 0.227 602 S C 1.847 176.434 174.600 -0.022 0.000 1.037 602 S CA 1.124 59.306 58.200 -0.030 0.000 1.024 602 S CB -0.294 62.843 63.200 -0.105 0.000 0.861 602 S HN 0.183 nan 8.310 nan 0.000 0.456 603 L N 1.610 122.808 121.223 -0.043 0.000 2.093 603 L HA 0.048 4.388 4.340 -0.001 0.000 0.208 603 L C 2.192 179.062 176.870 -0.001 0.000 1.085 603 L CA 1.709 56.536 54.840 -0.021 0.000 0.755 603 L CB -0.557 41.485 42.059 -0.029 0.000 0.904 603 L HN 0.060 nan 8.230 nan 0.000 0.435 604 R N -0.460 120.038 120.500 -0.003 0.000 2.073 604 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 604 R C 2.691 179.002 176.300 0.019 0.000 1.134 604 R CA 1.710 57.816 56.100 0.010 0.000 0.952 604 R CB -0.523 29.778 30.300 0.002 0.000 0.850 604 R HN 0.683 nan 8.270 nan 0.000 0.433 605 S N 0.055 115.764 115.700 0.015 0.000 2.356 605 S HA -0.134 4.335 4.470 -0.001 0.000 0.223 605 S C 1.859 176.471 174.600 0.020 0.000 1.032 605 S CA 1.132 59.343 58.200 0.019 0.000 1.005 605 S CB -0.184 63.028 63.200 0.021 0.000 0.867 605 S HN 0.118 nan 8.310 nan 0.000 0.449 606 K N 1.228 121.640 120.400 0.020 0.000 2.063 606 K HA 0.100 4.420 4.320 -0.001 0.000 0.208 606 K C 2.102 178.709 176.600 0.013 0.000 1.048 606 K CA 1.252 57.550 56.287 0.018 0.000 0.928 606 K CB -1.310 31.203 32.500 0.022 0.000 0.713 606 K HN 0.358 nan 8.250 nan 0.000 0.442 607 V N 1.517 121.442 119.914 0.019 0.000 2.270 607 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 607 V C 1.480 177.578 176.094 0.007 0.000 1.043 607 V CA 2.016 64.328 62.300 0.020 0.000 1.014 607 V CB -0.437 31.423 31.823 0.062 0.000 0.645 607 V HN 0.297 nan 8.190 nan 0.000 0.447 608 D N 0.312 120.730 120.400 0.030 0.000 2.158 608 D HA -0.200 4.440 4.640 -0.001 0.000 0.197 608 D C 2.146 178.445 176.300 -0.001 0.000 0.995 608 D CA 1.698 55.713 54.000 0.025 0.000 0.846 608 D CB -0.230 40.589 40.800 0.032 0.000 0.941 608 D HN 0.777 nan 8.370 nan 0.000 0.456 609 E N 0.342 120.542 120.200 0.000 0.000 2.371 609 E HA 0.101 4.451 4.350 -0.001 0.000 0.194 609 E C 1.908 178.499 176.600 -0.015 0.000 1.012 609 E CA 0.631 57.028 56.400 -0.004 0.000 0.860 609 E CB -0.012 29.690 29.700 0.003 0.000 0.811 609 E HN 0.151 nan 8.360 nan 0.000 0.502 610 A N 1.601 124.407 122.820 -0.024 0.000 1.968 610 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 610 A C 2.411 179.959 177.584 -0.060 0.000 1.169 610 A CA 0.829 52.845 52.037 -0.036 0.000 0.638 610 A CB -0.458 18.521 19.000 -0.036 0.000 0.812 610 A HN 0.166 nan 8.150 nan 0.000 0.446 611 V N -0.276 119.586 119.914 -0.087 0.000 2.453 611 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 611 V C 3.021 179.076 176.094 -0.064 0.000 1.048 611 V CA 1.603 63.831 62.300 -0.119 0.000 1.049 611 V CB -0.974 30.739 31.823 -0.183 0.000 0.672 611 V HN 0.588 nan 8.190 nan 0.000 0.457 612 A N 0.015 122.811 122.820 -0.039 0.000 1.940 612 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 612 A C 2.373 179.944 177.584 -0.021 0.000 1.176 612 A CA 2.160 54.184 52.037 -0.022 0.000 0.631 612 A CB -0.670 18.323 19.000 -0.012 0.000 0.814 612 A HN 0.355 nan 8.150 nan 0.000 0.446 613 V N -0.040 119.860 119.914 -0.023 0.000 2.343 613 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 613 V C 2.514 178.595 176.094 -0.021 0.000 1.051 613 V CA 1.976 64.265 62.300 -0.018 0.000 1.036 613 V CB -0.777 31.036 31.823 -0.016 0.000 0.654 613 V HN 0.577 nan 8.190 nan 0.000 0.451 614 L N -0.636 120.568 121.223 -0.032 0.000 2.141 614 L HA -0.077 4.263 4.340 -0.001 0.000 0.209 614 L C 1.463 178.318 176.870 -0.025 0.000 1.094 614 L CA 0.534 55.355 54.840 -0.032 0.000 0.763 614 L CB -0.279 41.752 42.059 -0.048 0.000 0.908 614 L HN 0.329 nan 8.230 nan 0.000 0.437 615 Q N 1.015 120.800 119.800 -0.025 0.000 2.304 615 Q HA 0.361 4.701 4.340 -0.001 0.000 0.260 615 Q C 0.289 176.283 176.000 -0.010 0.000 0.965 615 Q CA 0.272 56.065 55.803 -0.017 0.000 0.898 615 Q CB 1.053 29.782 28.738 -0.015 0.000 1.196 615 Q HN 0.270 nan 8.270 nan 0.000 0.402 616 A N 0.000 122.816 122.820 -0.007 0.000 2.254 616 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 616 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 616 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 616 A HN 0.000 nan 8.150 nan 0.000 0.486