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_H 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 31.704 31.700 0.006 0.000 0.000 545 L N 2.064 123.293 121.223 0.010 0.000 2.301 545 L HA 0.468 4.808 4.340 0.000 0.000 0.278 545 L C 0.600 177.477 176.870 0.013 0.000 1.022 545 L CA -0.271 54.577 54.840 0.012 0.000 0.854 545 L CB 1.309 43.377 42.059 0.014 0.000 1.226 545 L HN 0.734 nan 8.230 nan 0.000 0.429 546 T N 1.684 116.245 114.554 0.012 0.000 2.855 546 T HA 0.180 4.530 4.350 0.000 0.000 0.314 546 T C 1.243 175.952 174.700 0.014 0.000 1.077 546 T CA 0.342 62.450 62.100 0.012 0.000 1.095 546 T CB 1.545 70.419 68.868 0.010 0.000 0.987 546 T HN 0.680 nan 8.240 nan 0.000 0.546 547 A N 2.100 124.929 122.820 0.016 0.000 2.016 547 A HA 0.121 4.441 4.320 0.000 0.000 0.217 547 A C 2.515 180.106 177.584 0.013 0.000 1.162 547 A CA 1.311 53.358 52.037 0.016 0.000 0.662 547 A CB -0.669 18.342 19.000 0.018 0.000 0.812 547 A HN 1.084 nan 8.150 nan 0.000 0.450 548 S N -2.087 113.619 115.700 0.011 0.000 2.517 548 S HA 0.138 4.608 4.470 0.000 0.000 0.214 548 S C 1.454 176.058 174.600 0.008 0.000 0.991 548 S CA 0.290 58.495 58.200 0.008 0.000 0.906 548 S CB -0.074 63.131 63.200 0.007 0.000 0.789 548 S HN 0.228 nan 8.310 nan 0.000 0.513 549 M N 0.893 120.498 119.600 0.008 0.000 2.556 549 M HA 0.384 4.864 4.480 0.000 0.000 0.245 549 M C 1.420 177.725 176.300 0.008 0.000 1.128 549 M CA 0.072 55.376 55.300 0.007 0.000 1.069 549 M CB -0.885 31.719 32.600 0.007 0.000 1.469 549 M HN 0.360 nan 8.290 nan 0.000 0.494 550 L N 0.404 121.632 121.223 0.009 0.000 2.049 550 L HA 0.053 4.393 4.340 0.000 0.000 0.203 550 L C 2.420 179.294 176.870 0.008 0.000 1.074 550 L CA 1.787 56.633 54.840 0.010 0.000 0.749 550 L CB -0.867 41.199 42.059 0.012 0.000 0.907 550 L HN 0.267 nan 8.230 nan 0.000 0.439 551 A N -1.845 120.979 122.820 0.008 0.000 1.978 551 A HA -0.252 4.068 4.320 0.000 0.000 0.220 551 A C 2.516 180.103 177.584 0.005 0.000 1.170 551 A CA 2.006 54.047 52.037 0.006 0.000 0.636 551 A CB -1.014 17.989 19.000 0.006 0.000 0.810 551 A HN 0.458 nan 8.150 nan 0.000 0.448 552 S N -1.151 114.552 115.700 0.005 0.000 2.419 552 S HA 0.216 4.686 4.470 0.000 0.000 0.233 552 S C 0.965 175.567 174.600 0.003 0.000 1.016 552 S CA 0.808 59.010 58.200 0.004 0.000 0.974 552 S CB -0.416 62.787 63.200 0.004 0.000 0.786 552 S HN 0.837 nan 8.310 nan 0.000 0.492 553 A N 1.349 124.171 122.820 0.004 0.000 2.311 553 A HA 0.751 5.071 4.320 0.000 0.000 0.334 553 A C -2.799 174.787 177.584 0.003 0.000 1.139 553 A CA -1.917 50.122 52.037 0.003 0.000 0.830 553 A CB 0.498 19.500 19.000 0.003 0.000 1.234 553 A HN 0.198 nan 8.150 nan 0.000 0.483 554 P HA 0.259 nan 4.420 nan 0.000 0.274 554 P C -2.100 175.202 177.300 0.003 0.000 1.231 554 P CA -1.287 61.814 63.100 0.002 0.000 0.790 554 P CB 0.092 31.793 31.700 0.001 0.000 0.951 555 P HA -0.249 nan 4.420 nan 0.000 0.217 555 P C 1.571 178.873 177.300 0.004 0.000 1.151 555 P CA 1.596 64.699 63.100 0.004 0.000 0.849 555 P CB 0.033 31.735 31.700 0.004 0.000 0.787 556 Q N 0.338 120.140 119.800 0.002 0.000 2.083 556 Q HA -0.169 4.171 4.340 0.000 0.000 0.198 556 Q C 2.162 178.162 176.000 0.001 0.000 0.969 556 Q CA 1.712 57.516 55.803 0.001 0.000 0.838 556 Q CB -0.967 27.771 28.738 -0.001 0.000 0.900 556 Q HN 0.228 nan 8.270 nan 0.000 0.436 557 E N -0.397 119.803 120.200 0.000 0.000 2.118 557 E HA -0.255 4.095 4.350 0.000 0.000 0.195 557 E C 1.986 178.587 176.600 0.003 0.000 0.992 557 E CA 1.209 57.609 56.400 -0.000 0.000 0.804 557 E CB 0.030 29.730 29.700 -0.000 0.000 0.741 557 E HN 0.541 nan 8.360 nan 0.000 0.458 558 Q N 0.075 119.877 119.800 0.005 0.000 2.061 558 Q HA -0.205 4.136 4.340 0.000 0.000 0.204 558 Q C 2.223 178.230 176.000 0.010 0.000 0.984 558 Q CA 1.366 57.174 55.803 0.008 0.000 0.846 558 Q CB -0.026 28.717 28.738 0.009 0.000 0.902 558 Q HN 0.050 nan 8.270 nan 0.000 0.421 559 K N 0.942 121.348 120.400 0.009 0.000 2.032 559 K HA -0.195 4.125 4.320 0.000 0.000 0.209 559 K C 2.021 178.628 176.600 0.011 0.000 1.048 559 K CA 1.545 57.839 56.287 0.012 0.000 0.927 559 K CB -0.349 32.157 32.500 0.009 0.000 0.712 559 K HN 0.370 nan 8.250 nan 0.000 0.441 560 Q N -0.002 119.801 119.800 0.004 0.000 2.135 560 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 560 Q C 2.257 178.259 176.000 0.003 0.000 0.981 560 Q CA 1.519 57.321 55.803 -0.002 0.000 0.856 560 Q CB -0.185 28.547 28.738 -0.009 0.000 0.902 560 Q HN 0.306 nan 8.270 nan 0.000 0.425 561 M N 0.030 119.634 119.600 0.007 0.000 2.099 561 M HA -0.170 4.310 4.480 0.000 0.000 0.262 561 M C 2.090 178.402 176.300 0.020 0.000 1.067 561 M CA 1.456 56.763 55.300 0.011 0.000 1.124 561 M CB -0.275 32.332 32.600 0.011 0.000 1.353 561 M HN 0.185 nan 8.290 nan 0.000 0.410 562 L N -0.412 120.824 121.223 0.022 0.000 2.017 562 L HA -0.123 4.217 4.340 0.000 0.000 0.208 562 L C 2.752 179.647 176.870 0.042 0.000 1.073 562 L CA 1.505 56.363 54.840 0.029 0.000 0.745 562 L CB -1.573 40.503 42.059 0.028 0.000 0.894 562 L HN 0.419 nan 8.230 nan 0.000 0.432 563 G N -0.308 108.516 108.800 0.040 0.000 2.529 563 G HA2 -0.371 3.589 3.960 0.000 0.000 0.219 563 G HA3 -0.371 3.589 3.960 0.000 0.000 0.219 563 G C 1.450 176.397 174.900 0.079 0.000 1.177 563 G CA 1.121 46.256 45.100 0.058 0.000 0.773 563 G HN 0.474 nan 8.290 nan 0.000 0.573 564 E N -0.309 119.917 120.200 0.044 0.000 2.130 564 E HA -0.220 4.130 4.350 0.000 0.000 0.196 564 E C 2.674 179.325 176.600 0.086 0.000 0.998 564 E CA 1.029 57.457 56.400 0.047 0.000 0.806 564 E CB 0.025 29.735 29.700 0.017 0.000 0.738 564 E HN 0.183 nan 8.360 nan 0.000 0.459 565 R N -0.189 120.352 120.500 0.068 0.000 2.093 565 R HA 0.079 4.419 4.340 0.000 0.000 0.224 565 R C 2.229 178.573 176.300 0.073 0.000 1.101 565 R CA 0.663 56.799 56.100 0.061 0.000 0.979 565 R CB -0.365 29.957 30.300 0.037 0.000 0.877 565 R HN 0.248 nan 8.270 nan 0.000 0.441 566 L N -0.906 120.370 121.223 0.087 0.000 2.131 566 L HA -0.029 4.311 4.340 0.000 0.000 0.206 566 L C 1.932 178.861 176.870 0.099 0.000 1.087 566 L CA 0.704 55.590 54.840 0.077 0.000 0.767 566 L CB -0.404 41.698 42.059 0.072 0.000 0.917 566 L HN 0.075 nan 8.230 nan 0.000 0.441 567 F N 1.996 121.950 119.950 0.007 0.000 2.065 567 F HA -0.188 4.339 4.527 0.000 0.000 0.298 567 F C -0.523 175.283 175.800 0.010 0.000 1.112 567 F CA 1.911 59.917 58.000 0.010 0.000 1.212 567 F CB -1.407 37.597 39.000 0.008 0.000 0.975 567 F HN 0.066 nan 8.300 nan 0.000 0.476 568 P HA -0.134 nan 4.420 nan 0.000 0.217 568 P C 2.096 179.322 177.300 -0.124 0.000 1.151 568 P CA 1.669 64.718 63.100 -0.086 0.000 0.828 568 P CB -0.205 31.519 31.700 0.040 0.000 0.788 569 L N -0.941 120.243 121.223 -0.064 0.000 1.989 569 L HA -0.181 4.160 4.340 0.000 0.000 0.211 569 L C 2.573 179.386 176.870 -0.095 0.000 1.071 569 L CA 1.660 56.462 54.840 -0.062 0.000 0.749 569 L CB -1.162 40.880 42.059 -0.030 0.000 0.890 569 L HN -0.115 nan 8.230 nan 0.000 0.431 570 I N -0.392 120.113 120.570 -0.109 0.000 2.264 570 I HA -0.327 3.843 4.170 0.000 0.000 0.248 570 I C 2.773 178.778 176.117 -0.186 0.000 1.111 570 I CA 1.383 62.617 61.300 -0.111 0.000 1.382 570 I CB -0.339 37.612 38.000 -0.082 0.000 1.060 570 I HN 0.414 nan 8.210 nan 0.000 0.418 571 Q N 1.219 120.794 119.800 -0.375 0.000 2.167 571 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 571 Q C 2.315 178.191 176.000 -0.206 0.000 0.970 571 Q CA 1.604 57.176 55.803 -0.385 0.000 0.855 571 Q CB -0.063 28.305 28.738 -0.617 0.000 0.911 571 Q HN 0.534 nan 8.270 nan 0.000 0.438 572 A N 0.532 123.249 122.820 -0.171 0.000 1.978 572 A HA -0.186 4.134 4.320 0.000 0.000 0.220 572 A C 1.956 179.452 177.584 -0.148 0.000 1.170 572 A CA 1.658 53.619 52.037 -0.127 0.000 0.636 572 A CB -0.431 18.511 19.000 -0.096 0.000 0.810 572 A HN 0.498 nan 8.150 nan 0.000 0.448 573 M N -1.774 117.733 119.600 -0.154 0.000 2.287 573 M HA 0.051 4.531 4.480 0.000 0.000 0.266 573 M C 0.025 175.994 176.300 -0.551 0.000 1.079 573 M CA 0.951 56.088 55.300 -0.271 0.000 1.146 573 M CB 0.171 32.710 32.600 -0.103 0.000 1.374 573 M HN 0.319 nan 8.290 nan 0.000 0.435 574 H N -1.380 117.639 119.070 -0.084 0.000 2.750 574 H HA 0.214 4.770 4.556 0.000 0.000 0.261 574 H C -2.208 173.070 175.328 -0.084 0.000 1.387 574 H CA -1.213 54.794 56.048 -0.068 0.000 1.557 574 H CB 0.772 30.502 29.762 -0.054 0.000 1.756 574 H HN -0.073 nan 8.280 nan 0.000 0.580 575 P HA -0.173 nan 4.420 nan 0.000 0.216 575 P C 1.669 178.968 177.300 -0.001 0.000 1.153 575 P CA 1.953 65.030 63.100 -0.040 0.000 0.858 575 P CB 0.261 31.941 31.700 -0.034 0.000 0.789 576 T N -3.104 111.469 114.554 0.031 0.000 2.942 576 T HA -0.010 4.340 4.350 0.000 0.000 0.265 576 T C 1.372 176.098 174.700 0.043 0.000 1.062 576 T CA 0.718 62.841 62.100 0.039 0.000 1.139 576 T CB -0.678 68.212 68.868 0.036 0.000 0.883 576 T HN -0.105 nan 8.240 nan 0.000 0.468 577 L N 0.979 122.229 121.223 0.045 0.000 2.592 577 L HA 0.558 4.898 4.340 0.000 0.000 0.227 577 L C 2.449 179.337 176.870 0.031 0.000 1.127 577 L CA -0.369 54.486 54.840 0.025 0.000 0.884 577 L CB -1.306 40.741 42.059 -0.021 0.000 1.065 577 L HN 0.302 nan 8.230 nan 0.000 0.457 578 A N 0.225 123.058 122.820 0.022 0.000 1.859 578 A HA -0.185 4.135 4.320 0.000 0.000 0.217 578 A C 2.426 180.098 177.584 0.147 0.000 1.198 578 A CA 2.020 54.038 52.037 -0.033 0.000 0.629 578 A CB -1.237 17.587 19.000 -0.292 0.000 0.830 578 A HN 0.412 nan 8.150 nan 0.000 0.446 579 G N -0.387 108.581 108.800 0.279 0.000 2.586 579 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 579 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 579 G C 1.667 176.648 174.900 0.136 0.000 1.216 579 G CA 1.368 46.622 45.100 0.257 0.000 0.786 579 G HN 0.605 nan 8.290 nan 0.000 0.583 580 K N -0.030 120.419 120.400 0.083 0.000 2.020 580 K HA -0.079 4.241 4.320 0.000 0.000 0.212 580 K C 2.543 179.164 176.600 0.035 0.000 1.050 580 K CA 1.456 57.769 56.287 0.044 0.000 0.929 580 K CB -0.348 32.165 32.500 0.022 0.000 0.714 580 K HN 0.374 nan 8.250 nan 0.000 0.443 581 I N 0.962 121.548 120.570 0.027 0.000 2.226 581 I HA -0.266 3.904 4.170 0.000 0.000 0.245 581 I C 2.297 178.436 176.117 0.037 0.000 1.100 581 I CA 1.321 62.627 61.300 0.010 0.000 1.374 581 I CB -0.559 37.432 38.000 -0.015 0.000 1.057 581 I HN 0.211 nan 8.210 nan 0.000 0.413 582 T N 0.531 115.131 114.554 0.077 0.000 2.652 582 T HA -0.149 4.201 4.350 0.000 0.000 0.267 582 T C 2.013 176.759 174.700 0.076 0.000 1.039 582 T CA 1.541 63.704 62.100 0.104 0.000 1.153 582 T CB -0.979 68.023 68.868 0.222 0.000 0.863 582 T HN 0.575 nan 8.240 nan 0.000 0.428 583 G N 1.897 110.740 108.800 0.071 0.000 2.513 583 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 583 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 583 G C 1.590 176.508 174.900 0.030 0.000 1.160 583 G CA 1.236 46.363 45.100 0.044 0.000 0.767 583 G HN 0.437 nan 8.290 nan 0.000 0.571 584 M N -0.545 119.071 119.600 0.026 0.000 2.086 584 M HA 0.030 4.510 4.480 0.000 0.000 0.261 584 M C 2.501 178.812 176.300 0.018 0.000 1.067 584 M CA 0.973 56.283 55.300 0.016 0.000 1.116 584 M CB -0.599 32.005 32.600 0.006 0.000 1.348 584 M HN 0.121 nan 8.290 nan 0.000 0.407 585 L N 0.747 121.983 121.223 0.023 0.000 2.131 585 L HA -0.090 4.250 4.340 0.000 0.000 0.210 585 L C 2.275 179.161 176.870 0.027 0.000 1.092 585 L CA 1.485 56.340 54.840 0.024 0.000 0.759 585 L CB -0.975 41.101 42.059 0.027 0.000 0.903 585 L HN 0.299 nan 8.230 nan 0.000 0.435 586 L N -0.616 120.626 121.223 0.030 0.000 2.349 586 L HA -0.178 4.162 4.340 0.000 0.000 0.220 586 L C 2.069 178.952 176.870 0.021 0.000 1.130 586 L CA 0.664 55.520 54.840 0.027 0.000 0.791 586 L CB -0.509 41.567 42.059 0.028 0.000 0.918 586 L HN 0.347 nan 8.230 nan 0.000 0.444 587 E N 0.279 120.490 120.200 0.018 0.000 2.478 587 E HA 0.032 4.382 4.350 0.000 0.000 0.198 587 E C 0.792 177.401 176.600 0.015 0.000 1.046 587 E CA 0.318 56.727 56.400 0.014 0.000 0.870 587 E CB 0.094 29.801 29.700 0.012 0.000 0.818 587 E HN 0.479 nan 8.360 nan 0.000 0.527 588 I N 2.293 122.874 120.570 0.018 0.000 2.638 588 I HA -0.044 4.126 4.170 0.000 0.000 0.286 588 I C 0.606 176.735 176.117 0.021 0.000 1.088 588 I CA -0.387 60.925 61.300 0.020 0.000 1.397 588 I CB 0.509 38.525 38.000 0.026 0.000 1.414 588 I HN -0.228 nan 8.210 nan 0.000 0.566 589 D N 5.083 125.495 120.400 0.019 0.000 2.571 589 D HA -0.092 4.548 4.640 0.000 0.000 0.231 589 D C 0.940 177.255 176.300 0.024 0.000 1.133 589 D CA 0.367 54.378 54.000 0.018 0.000 0.862 589 D CB 0.328 41.137 40.800 0.016 0.000 1.179 589 D HN 0.434 nan 8.370 nan 0.000 0.474 590 N N 1.255 119.968 118.700 0.021 0.000 2.060 590 N HA -0.225 4.515 4.740 0.000 0.000 0.195 590 N C 1.920 177.449 175.510 0.032 0.000 1.028 590 N CA 1.628 54.693 53.050 0.025 0.000 0.861 590 N CB -0.525 37.973 38.487 0.019 0.000 1.029 590 N HN 0.543 nan 8.380 nan 0.000 0.428 591 S N 0.939 116.656 115.700 0.027 0.000 2.369 591 S HA -0.201 4.269 4.470 0.000 0.000 0.225 591 S C 1.779 176.413 174.600 0.057 0.000 1.043 591 S CA 1.247 59.466 58.200 0.032 0.000 1.074 591 S CB -0.418 62.791 63.200 0.014 0.000 0.962 591 S HN 0.185 nan 8.310 nan 0.000 0.433 592 E N 1.203 121.436 120.200 0.054 0.000 2.110 592 E HA -0.036 4.314 4.350 0.000 0.000 0.193 592 E C 2.159 178.823 176.600 0.106 0.000 0.988 592 E CA 1.123 57.578 56.400 0.091 0.000 0.804 592 E CB -0.469 29.270 29.700 0.065 0.000 0.745 592 E HN 0.622 nan 8.360 nan 0.000 0.458 593 L N 0.485 121.747 121.223 0.066 0.000 2.046 593 L HA -0.197 4.143 4.340 0.000 0.000 0.208 593 L C 2.623 179.523 176.870 0.051 0.000 1.077 593 L CA 0.663 55.533 54.840 0.051 0.000 0.747 593 L CB -0.387 41.694 42.059 0.038 0.000 0.896 593 L HN 0.212 nan 8.230 nan 0.000 0.432 594 L N -0.290 120.969 121.223 0.060 0.000 2.012 594 L HA -0.323 4.017 4.340 0.000 0.000 0.210 594 L C 2.630 179.544 176.870 0.073 0.000 1.073 594 L CA 2.025 56.899 54.840 0.057 0.000 0.748 594 L CB -1.025 41.067 42.059 0.056 0.000 0.891 594 L HN 0.497 nan 8.230 nan 0.000 0.431 595 H N -0.400 118.675 119.070 0.008 0.000 2.352 595 H HA -0.214 4.342 4.556 0.000 0.000 0.299 595 H C 2.253 177.586 175.328 0.008 0.000 1.097 595 H CA 1.903 57.956 56.048 0.007 0.000 1.311 595 H CB 0.155 29.920 29.762 0.006 0.000 1.377 595 H HN 0.331 nan 8.280 nan 0.000 0.504 596 M N 0.147 119.703 119.600 -0.073 0.000 2.279 596 M HA -0.146 4.334 4.480 0.000 0.000 0.264 596 M C 2.447 178.682 176.300 -0.109 0.000 1.062 596 M CA 0.993 56.221 55.300 -0.120 0.000 1.099 596 M CB 0.024 32.611 32.600 -0.020 0.000 1.394 596 M HN 0.233 nan 8.290 nan 0.000 0.426 597 L N -0.368 120.817 121.223 -0.063 0.000 2.240 597 L HA -0.145 4.195 4.340 0.000 0.000 0.211 597 L C 1.800 178.633 176.870 -0.061 0.000 1.106 597 L CA 1.073 55.888 54.840 -0.043 0.000 0.793 597 L CB -0.235 41.818 42.059 -0.011 0.000 0.927 597 L HN 0.297 nan 8.230 nan 0.000 0.446 598 E N -1.615 118.531 120.200 -0.091 0.000 2.442 598 E HA -0.013 4.337 4.350 0.000 0.000 0.195 598 E C 0.660 177.181 176.600 -0.132 0.000 1.030 598 E CA 0.131 56.481 56.400 -0.083 0.000 0.869 598 E CB 0.361 30.035 29.700 -0.044 0.000 0.857 598 E HN 0.096 nan 8.360 nan 0.000 0.505 599 S N 0.786 116.355 115.700 -0.219 0.000 2.539 599 S HA 0.245 4.715 4.470 0.000 0.000 0.235 599 S C -2.269 172.242 174.600 -0.147 0.000 1.326 599 S CA -1.825 56.240 58.200 -0.224 0.000 1.183 599 S CB 0.700 63.637 63.200 -0.439 0.000 1.073 599 S HN -0.219 nan 8.310 nan 0.000 0.480 600 P HA -0.136 nan 4.420 nan 0.000 0.215 600 P C 1.188 178.461 177.300 -0.045 0.000 1.157 600 P CA 1.106 64.173 63.100 -0.056 0.000 0.874 600 P CB 0.201 31.877 31.700 -0.041 0.000 0.790 601 E N -0.876 119.300 120.200 -0.041 0.000 2.204 601 E HA -0.132 4.218 4.350 0.000 0.000 0.195 601 E C 1.880 178.469 176.600 -0.018 0.000 0.990 601 E CA 1.077 57.463 56.400 -0.022 0.000 0.821 601 E CB -0.203 29.490 29.700 -0.011 0.000 0.750 601 E HN 0.153 nan 8.360 nan 0.000 0.477 602 S N 0.454 116.128 115.700 -0.042 0.000 2.355 602 S HA -0.139 4.331 4.470 0.000 0.000 0.222 602 S C 1.777 176.366 174.600 -0.019 0.000 1.031 602 S CA 0.701 58.886 58.200 -0.025 0.000 0.993 602 S CB -0.229 62.927 63.200 -0.074 0.000 0.859 602 S HN 0.225 nan 8.310 nan 0.000 0.453 603 L N 2.370 123.570 121.223 -0.039 0.000 2.042 603 L HA -0.024 4.316 4.340 0.000 0.000 0.210 603 L C 2.292 179.160 176.870 -0.003 0.000 1.076 603 L CA 1.781 56.609 54.840 -0.020 0.000 0.749 603 L CB -0.636 41.406 42.059 -0.028 0.000 0.893 603 L HN 0.153 nan 8.230 nan 0.000 0.432 604 R N -0.993 119.505 120.500 -0.004 0.000 2.081 604 R HA -0.150 4.190 4.340 0.000 0.000 0.235 604 R C 2.229 178.540 176.300 0.017 0.000 1.131 604 R CA 1.651 57.756 56.100 0.010 0.000 0.960 604 R CB -0.246 30.057 30.300 0.004 0.000 0.856 604 R HN 0.484 nan 8.270 nan 0.000 0.436 605 S N 0.839 116.547 115.700 0.012 0.000 2.359 605 S HA -0.142 4.328 4.470 0.000 0.000 0.223 605 S C 1.715 176.324 174.600 0.015 0.000 1.039 605 S CA 1.484 59.694 58.200 0.015 0.000 1.042 605 S CB -0.139 63.072 63.200 0.018 0.000 0.915 605 S HN 0.287 nan 8.310 nan 0.000 0.439 606 K N 1.184 121.592 120.400 0.015 0.000 2.097 606 K HA 0.043 4.363 4.320 0.000 0.000 0.206 606 K C 2.156 178.760 176.600 0.006 0.000 1.049 606 K CA 0.740 57.034 56.287 0.012 0.000 0.933 606 K CB -1.258 31.252 32.500 0.016 0.000 0.717 606 K HN 0.320 nan 8.250 nan 0.000 0.442 607 V N 2.463 122.385 119.914 0.013 0.000 2.261 607 V HA -0.249 3.871 4.120 0.000 0.000 0.246 607 V C 1.798 177.884 176.094 -0.014 0.000 1.047 607 V CA 2.071 64.378 62.300 0.012 0.000 1.015 607 V CB -0.513 31.346 31.823 0.060 0.000 0.642 607 V HN 0.233 nan 8.190 nan 0.000 0.446 608 D N 0.137 120.545 120.400 0.013 0.000 2.116 608 D HA -0.205 4.435 4.640 0.000 0.000 0.193 608 D C 2.167 178.454 176.300 -0.023 0.000 0.998 608 D CA 1.631 55.632 54.000 0.001 0.000 0.836 608 D CB -0.329 40.485 40.800 0.024 0.000 0.951 608 D HN 0.579 nan 8.370 nan 0.000 0.449 609 E N 0.642 120.835 120.200 -0.011 0.000 2.085 609 E HA -0.144 4.207 4.350 0.000 0.000 0.194 609 E C 2.096 178.681 176.600 -0.025 0.000 0.994 609 E CA 1.172 57.565 56.400 -0.012 0.000 0.801 609 E CB -0.089 29.609 29.700 -0.002 0.000 0.743 609 E HN 0.244 nan 8.360 nan 0.000 0.453 610 A N 0.755 123.556 122.820 -0.032 0.000 1.930 610 A HA -0.104 4.216 4.320 0.000 0.000 0.217 610 A C 2.475 180.015 177.584 -0.073 0.000 1.175 610 A CA 0.871 52.883 52.037 -0.042 0.000 0.627 610 A CB -0.498 18.480 19.000 -0.036 0.000 0.815 610 A HN 0.117 nan 8.150 nan 0.000 0.443 611 V N 0.008 119.853 119.914 -0.116 0.000 2.332 611 V HA -0.281 3.839 4.120 0.000 0.000 0.248 611 V C 3.060 179.096 176.094 -0.097 0.000 1.055 611 V CA 1.937 64.134 62.300 -0.171 0.000 1.038 611 V CB -1.169 30.483 31.823 -0.284 0.000 0.651 611 V HN 0.614 nan 8.190 nan 0.000 0.450 612 A N -0.278 122.504 122.820 -0.063 0.000 1.940 612 A HA -0.182 4.138 4.320 0.000 0.000 0.219 612 A C 2.389 179.953 177.584 -0.032 0.000 1.176 612 A CA 2.119 54.133 52.037 -0.038 0.000 0.631 612 A CB -0.703 18.283 19.000 -0.024 0.000 0.814 612 A HN 0.354 nan 8.150 nan 0.000 0.446 613 V N -0.071 119.824 119.914 -0.032 0.000 2.332 613 V HA -0.270 3.850 4.120 0.000 0.000 0.248 613 V C 2.533 178.612 176.094 -0.026 0.000 1.055 613 V CA 2.058 64.343 62.300 -0.024 0.000 1.038 613 V CB -0.699 31.112 31.823 -0.020 0.000 0.651 613 V HN 0.575 nan 8.190 nan 0.000 0.450 614 L N -1.181 120.019 121.223 -0.037 0.000 2.131 614 L HA -0.041 4.299 4.340 0.000 0.000 0.206 614 L C 1.231 178.083 176.870 -0.029 0.000 1.087 614 L CA 0.402 55.222 54.840 -0.034 0.000 0.767 614 L CB -0.307 41.723 42.059 -0.048 0.000 0.917 614 L HN 0.273 nan 8.230 nan 0.000 0.441 615 Q N 1.174 120.954 119.800 -0.034 0.000 2.242 615 Q HA 0.166 4.506 4.340 0.000 0.000 0.284 615 Q C 0.111 176.102 176.000 -0.015 0.000 1.130 615 Q CA 0.246 56.035 55.803 -0.024 0.000 0.940 615 Q CB 0.702 29.426 28.738 -0.024 0.000 1.146 615 Q HN 0.286 nan 8.270 nan 0.000 0.388 616 A N 0.000 122.813 122.820 -0.011 0.000 2.254 616 A HA 0.000 4.320 4.320 0.000 0.000 0.244 616 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 616 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 616 A HN 0.000 nan 8.150 nan 0.000 0.486