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_C DATA FIRST_RESID 544 DATA SEQUENCE PLTASMLASA PPQEQKQMLG ERLFPLIQAM HPTLAGKITG MLLEIDNSEL DATA SEQUENCE LHMLESPESL RSKVDEAVAV LQ 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 0.000 177.303 177.300 0.005 0.000 0.000 544 P CA 0.000 63.102 63.100 0.002 0.000 0.000 544 P CB 0.000 31.701 31.700 0.002 0.000 0.000 545 L N 2.118 123.344 121.223 0.006 0.000 2.376 545 L HA 0.832 5.173 4.340 0.001 0.000 0.275 545 L C -0.247 176.629 176.870 0.010 0.000 0.987 545 L CA 0.198 55.043 54.840 0.009 0.000 0.828 545 L CB 2.001 44.067 42.059 0.011 0.000 1.249 545 L HN 0.724 nan 8.230 nan 0.000 0.409 546 T N 1.443 116.004 114.554 0.010 0.000 2.942 546 T HA 0.722 5.072 4.350 0.001 0.000 0.289 546 T C 1.140 175.848 174.700 0.014 0.000 1.044 546 T CA -0.226 61.881 62.100 0.012 0.000 1.023 546 T CB 1.536 70.410 68.868 0.010 0.000 1.123 546 T HN 0.727 nan 8.240 nan 0.000 0.512 547 A N 1.605 124.435 122.820 0.016 0.000 1.892 547 A HA -0.119 4.202 4.320 0.001 0.000 0.218 547 A C 2.457 180.048 177.584 0.012 0.000 1.188 547 A CA 2.514 54.560 52.037 0.015 0.000 0.631 547 A CB -1.676 17.334 19.000 0.016 0.000 0.822 547 A HN 0.992 nan 8.150 nan 0.000 0.447 548 S N -0.016 115.690 115.700 0.010 0.000 2.359 548 S HA -0.229 4.242 4.470 0.001 0.000 0.224 548 S C 1.984 176.589 174.600 0.008 0.000 1.035 548 S CA 1.898 60.103 58.200 0.008 0.000 1.018 548 S CB -0.563 62.641 63.200 0.007 0.000 0.876 548 S HN 0.553 nan 8.310 nan 0.000 0.448 549 M N 0.901 120.505 119.600 0.008 0.000 2.117 549 M HA -0.007 4.474 4.480 0.001 0.000 0.262 549 M C 2.339 178.644 176.300 0.008 0.000 1.065 549 M CA 1.224 56.529 55.300 0.008 0.000 1.114 549 M CB -0.466 32.139 32.600 0.008 0.000 1.361 549 M HN 0.252 nan 8.290 nan 0.000 0.408 550 L N 0.216 121.444 121.223 0.010 0.000 1.989 550 L HA -0.207 4.134 4.340 0.001 0.000 0.211 550 L C 2.631 179.506 176.870 0.008 0.000 1.071 550 L CA 2.071 56.917 54.840 0.010 0.000 0.749 550 L CB -0.802 41.265 42.059 0.013 0.000 0.890 550 L HN 0.316 nan 8.230 nan 0.000 0.431 551 A N -0.271 122.553 122.820 0.008 0.000 1.986 551 A HA -0.262 4.058 4.320 0.001 0.000 0.220 551 A C 2.428 180.015 177.584 0.006 0.000 1.171 551 A CA 2.125 54.166 52.037 0.007 0.000 0.640 551 A CB -0.805 18.199 19.000 0.006 0.000 0.811 551 A HN 0.689 nan 8.150 nan 0.000 0.451 552 S N -0.252 115.451 115.700 0.006 0.000 2.442 552 S HA 0.295 4.766 4.470 0.001 0.000 0.236 552 S C 0.963 175.565 174.600 0.004 0.000 1.007 552 S CA 0.695 58.898 58.200 0.005 0.000 0.965 552 S CB -0.643 62.560 63.200 0.005 0.000 0.773 552 S HN 1.026 nan 8.310 nan 0.000 0.504 553 A N 2.255 125.078 122.820 0.005 0.000 2.304 553 A HA 0.688 5.009 4.320 0.001 0.000 0.301 553 A C -2.648 174.938 177.584 0.003 0.000 1.132 553 A CA -2.084 49.956 52.037 0.004 0.000 0.819 553 A CB -0.001 19.002 19.000 0.005 0.000 1.094 553 A HN 0.304 nan 8.150 nan 0.000 0.492 554 P HA 0.111 nan 4.420 nan 0.000 0.264 554 P C -2.017 175.285 177.300 0.002 0.000 1.193 554 P CA -0.774 62.328 63.100 0.002 0.000 0.763 554 P CB 0.135 31.835 31.700 0.001 0.000 0.810 555 P HA -0.216 nan 4.420 nan 0.000 0.218 555 P C 1.378 178.679 177.300 0.002 0.000 1.146 555 P CA 1.416 64.518 63.100 0.003 0.000 0.813 555 P CB -0.262 31.439 31.700 0.002 0.000 0.778 556 Q N -0.340 119.460 119.800 0.001 0.000 2.436 556 Q HA -0.100 4.241 4.340 0.001 0.000 0.209 556 Q C 1.141 177.141 176.000 -0.000 0.000 0.965 556 Q CA 1.276 57.079 55.803 -0.000 0.000 0.910 556 Q CB -0.711 28.026 28.738 -0.001 0.000 0.980 556 Q HN 0.419 nan 8.270 nan 0.000 0.491 557 E N 0.667 120.868 120.200 0.001 0.000 2.452 557 E HA 0.019 4.370 4.350 0.001 0.000 0.197 557 E C 1.754 178.355 176.600 0.003 0.000 1.022 557 E CA -0.062 56.338 56.400 0.001 0.000 0.890 557 E CB 0.225 29.926 29.700 0.001 0.000 0.918 557 E HN 0.473 nan 8.360 nan 0.000 0.496 558 Q N 1.155 120.958 119.800 0.004 0.000 2.020 558 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 558 Q C 2.029 178.034 176.000 0.009 0.000 0.982 558 Q CA 0.996 56.803 55.803 0.007 0.000 0.838 558 Q CB -0.019 28.723 28.738 0.007 0.000 0.899 558 Q HN 0.032 nan 8.270 nan 0.000 0.423 559 K N 0.959 121.364 120.400 0.008 0.000 2.063 559 K HA -0.226 4.095 4.320 0.001 0.000 0.208 559 K C 2.016 178.622 176.600 0.010 0.000 1.048 559 K CA 1.368 57.660 56.287 0.010 0.000 0.928 559 K CB -0.283 32.221 32.500 0.007 0.000 0.713 559 K HN 0.297 nan 8.250 nan 0.000 0.442 560 Q N 0.638 120.441 119.800 0.004 0.000 2.061 560 Q HA -0.106 4.234 4.340 0.001 0.000 0.204 560 Q C 2.179 178.184 176.000 0.008 0.000 0.984 560 Q CA 1.624 57.428 55.803 0.001 0.000 0.846 560 Q CB -0.054 28.682 28.738 -0.004 0.000 0.902 560 Q HN 0.229 nan 8.270 nan 0.000 0.421 561 M N -0.280 119.326 119.600 0.010 0.000 2.144 561 M HA -0.225 4.256 4.480 0.001 0.000 0.260 561 M C 1.945 178.258 176.300 0.021 0.000 1.067 561 M CA 1.418 56.726 55.300 0.014 0.000 1.095 561 M CB -0.124 32.483 32.600 0.012 0.000 1.365 561 M HN 0.285 nan 8.290 nan 0.000 0.406 562 L N -1.292 119.944 121.223 0.022 0.000 2.095 562 L HA -0.010 4.330 4.340 0.001 0.000 0.204 562 L C 2.691 179.585 176.870 0.040 0.000 1.080 562 L CA 1.092 55.949 54.840 0.029 0.000 0.759 562 L CB -1.114 40.961 42.059 0.026 0.000 0.914 562 L HN 0.369 nan 8.230 nan 0.000 0.439 563 G N -0.191 108.633 108.800 0.039 0.000 2.440 563 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 563 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 563 G C 1.422 176.370 174.900 0.079 0.000 1.154 563 G CA 0.728 45.861 45.100 0.055 0.000 0.767 563 G HN 0.393 nan 8.290 nan 0.000 0.552 564 E N -0.022 120.210 120.200 0.052 0.000 2.153 564 E HA -0.070 4.281 4.350 0.001 0.000 0.194 564 E C 2.730 179.384 176.600 0.090 0.000 0.988 564 E CA 0.574 57.012 56.400 0.065 0.000 0.811 564 E CB 0.052 29.772 29.700 0.033 0.000 0.746 564 E HN 0.251 nan 8.360 nan 0.000 0.466 565 R N -0.003 120.538 120.500 0.068 0.000 2.161 565 R HA 0.048 4.389 4.340 0.001 0.000 0.213 565 R C 2.230 178.568 176.300 0.063 0.000 1.055 565 R CA 0.496 56.630 56.100 0.057 0.000 0.996 565 R CB -0.254 30.066 30.300 0.034 0.000 0.901 565 R HN 0.237 nan 8.270 nan 0.000 0.456 566 L N -0.208 121.063 121.223 0.079 0.000 2.127 566 L HA -0.026 4.315 4.340 0.001 0.000 0.203 566 L C 2.290 179.213 176.870 0.089 0.000 1.080 566 L CA 0.670 55.551 54.840 0.069 0.000 0.768 566 L CB -0.429 41.671 42.059 0.069 0.000 0.924 566 L HN -0.026 nan 8.230 nan 0.000 0.444 567 F N 1.909 121.862 119.950 0.006 0.000 2.065 567 F HA -0.174 4.354 4.527 0.001 0.000 0.298 567 F C -0.551 175.255 175.800 0.011 0.000 1.112 567 F CA 1.778 59.783 58.000 0.009 0.000 1.212 567 F CB -1.555 37.450 39.000 0.008 0.000 0.975 567 F HN 0.027 nan 8.300 nan 0.000 0.476 568 P HA -0.191 nan 4.420 nan 0.000 0.215 568 P C 2.128 179.321 177.300 -0.178 0.000 1.153 568 P CA 1.888 64.903 63.100 -0.142 0.000 0.853 568 P CB -0.153 31.560 31.700 0.021 0.000 0.788 569 L N -1.442 119.721 121.223 -0.099 0.000 2.046 569 L HA -0.165 4.176 4.340 0.001 0.000 0.208 569 L C 2.460 179.265 176.870 -0.108 0.000 1.077 569 L CA 1.440 56.231 54.840 -0.081 0.000 0.747 569 L CB -0.782 41.252 42.059 -0.042 0.000 0.896 569 L HN -0.069 nan 8.230 nan 0.000 0.432 570 I N -0.594 119.895 120.570 -0.135 0.000 2.252 570 I HA -0.305 3.866 4.170 0.001 0.000 0.245 570 I C 2.694 178.711 176.117 -0.165 0.000 1.102 570 I CA 1.239 62.469 61.300 -0.117 0.000 1.385 570 I CB -0.251 37.699 38.000 -0.084 0.000 1.064 570 I HN 0.378 nan 8.210 nan 0.000 0.414 571 Q N 1.333 120.914 119.800 -0.365 0.000 2.084 571 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 571 Q C 2.267 178.151 176.000 -0.193 0.000 0.978 571 Q CA 1.938 57.516 55.803 -0.375 0.000 0.844 571 Q CB -0.103 28.201 28.738 -0.725 0.000 0.898 571 Q HN 0.508 nan 8.270 nan 0.000 0.426 572 A N 0.187 122.908 122.820 -0.165 0.000 2.015 572 A HA -0.123 4.198 4.320 0.001 0.000 0.219 572 A C 1.947 179.494 177.584 -0.063 0.000 1.163 572 A CA 1.404 53.383 52.037 -0.097 0.000 0.646 572 A CB -0.355 18.598 19.000 -0.079 0.000 0.806 572 A HN 0.499 nan 8.150 nan 0.000 0.448 573 M N -2.783 116.790 119.600 -0.046 0.000 2.394 573 M HA 0.071 4.552 4.480 0.001 0.000 0.266 573 M C 0.523 176.854 176.300 0.052 0.000 1.098 573 M CA 0.984 56.283 55.300 -0.001 0.000 1.149 573 M CB 0.300 32.905 32.600 0.008 0.000 1.369 573 M HN 0.569 nan 8.290 nan 0.000 0.450 574 H N -0.747 118.281 119.070 -0.070 0.000 2.941 574 H HA 0.179 4.736 4.556 0.001 0.000 0.291 574 H C -2.403 172.886 175.328 -0.065 0.000 1.361 574 H CA -1.185 54.831 56.048 -0.053 0.000 1.606 574 H CB 1.007 30.747 29.762 -0.037 0.000 1.848 574 H HN -0.160 nan 8.280 nan 0.000 0.601 575 P HA -0.129 nan 4.420 nan 0.000 0.220 575 P C 1.311 178.617 177.300 0.010 0.000 1.148 575 P CA 1.305 64.370 63.100 -0.057 0.000 0.803 575 P CB 0.336 31.987 31.700 -0.082 0.000 0.782 576 T N -0.271 114.275 114.554 -0.013 0.000 2.622 576 T HA -0.091 4.259 4.350 0.001 0.000 0.266 576 T C 1.138 175.917 174.700 0.132 0.000 1.047 576 T CA 1.145 63.262 62.100 0.029 0.000 1.159 576 T CB -0.635 68.205 68.868 -0.046 0.000 0.863 576 T HN 0.092 nan 8.240 nan 0.000 0.422 577 L N 0.542 121.906 121.223 0.235 0.000 3.083 577 L HA 0.520 4.861 4.340 0.001 0.000 0.286 577 L C 1.644 178.592 176.870 0.130 0.000 1.307 577 L CA -0.389 54.540 54.840 0.147 0.000 0.897 577 L CB 0.310 42.434 42.059 0.108 0.000 1.306 577 L HN 0.181 nan 8.230 nan 0.000 0.569 578 A N 0.109 123.018 122.820 0.149 0.000 2.014 578 A HA 0.011 4.332 4.320 0.001 0.000 0.218 578 A C 2.231 179.972 177.584 0.261 0.000 1.163 578 A CA 1.571 53.682 52.037 0.125 0.000 0.652 578 A CB -0.418 18.558 19.000 -0.040 0.000 0.808 578 A HN 0.526 nan 8.150 nan 0.000 0.449 579 G N 0.223 109.208 108.800 0.308 0.000 2.433 579 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 579 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 579 G C 1.657 176.638 174.900 0.136 0.000 1.186 579 G CA 1.055 46.302 45.100 0.245 0.000 0.779 579 G HN 0.554 nan 8.290 nan 0.000 0.543 580 K N -0.079 120.378 120.400 0.096 0.000 2.097 580 K HA 0.087 4.408 4.320 0.001 0.000 0.205 580 K C 2.467 179.095 176.600 0.046 0.000 1.050 580 K CA 0.693 57.013 56.287 0.055 0.000 0.938 580 K CB -0.164 32.358 32.500 0.038 0.000 0.718 580 K HN 0.342 nan 8.250 nan 0.000 0.442 581 I N 1.252 121.850 120.570 0.048 0.000 2.252 581 I HA -0.238 3.933 4.170 0.001 0.000 0.245 581 I C 2.204 178.344 176.117 0.039 0.000 1.102 581 I CA 1.252 62.560 61.300 0.014 0.000 1.385 581 I CB -0.486 37.495 38.000 -0.031 0.000 1.064 581 I HN 0.132 nan 8.210 nan 0.000 0.414 582 T N 0.437 115.045 114.554 0.089 0.000 2.684 582 T HA -0.153 4.198 4.350 0.001 0.000 0.267 582 T C 2.001 176.741 174.700 0.067 0.000 1.036 582 T CA 1.559 63.722 62.100 0.105 0.000 1.148 582 T CB -0.928 68.066 68.868 0.210 0.000 0.863 582 T HN 0.572 nan 8.240 nan 0.000 0.436 583 G N 1.332 110.167 108.800 0.057 0.000 2.446 583 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 583 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 583 G C 1.599 176.512 174.900 0.023 0.000 1.168 583 G CA 0.870 45.989 45.100 0.031 0.000 0.771 583 G HN 0.383 nan 8.290 nan 0.000 0.551 584 M N -0.495 119.117 119.600 0.021 0.000 2.065 584 M HA -0.049 4.431 4.480 0.001 0.000 0.259 584 M C 2.545 178.852 176.300 0.013 0.000 1.069 584 M CA 1.124 56.431 55.300 0.012 0.000 1.110 584 M CB -0.487 32.115 32.600 0.004 0.000 1.328 584 M HN 0.156 nan 8.290 nan 0.000 0.405 585 L N 0.365 121.598 121.223 0.017 0.000 2.079 585 L HA -0.165 4.175 4.340 0.001 0.000 0.210 585 L C 2.224 179.107 176.870 0.022 0.000 1.081 585 L CA 1.647 56.499 54.840 0.019 0.000 0.752 585 L CB -1.000 41.072 42.059 0.022 0.000 0.896 585 L HN 0.319 nan 8.230 nan 0.000 0.433 586 L N -1.058 120.180 121.223 0.025 0.000 2.450 586 L HA -0.197 4.143 4.340 0.001 0.000 0.224 586 L C 2.189 179.069 176.870 0.016 0.000 1.149 586 L CA 0.473 55.327 54.840 0.023 0.000 0.816 586 L CB -0.328 41.744 42.059 0.022 0.000 0.932 586 L HN 0.254 nan 8.230 nan 0.000 0.449 587 E N 0.146 120.354 120.200 0.014 0.000 2.347 587 E HA 0.016 4.367 4.350 0.001 0.000 0.196 587 E C 0.701 177.307 176.600 0.010 0.000 1.008 587 E CA 0.185 56.591 56.400 0.010 0.000 0.852 587 E CB 0.094 29.798 29.700 0.008 0.000 0.783 587 E HN 0.355 nan 8.360 nan 0.000 0.505 588 I N 1.454 122.032 120.570 0.013 0.000 2.779 588 I HA -0.040 4.131 4.170 0.001 0.000 0.285 588 I C 0.484 176.609 176.117 0.014 0.000 1.134 588 I CA -0.506 60.803 61.300 0.013 0.000 1.398 588 I CB 0.453 38.464 38.000 0.019 0.000 1.404 588 I HN -0.048 nan 8.210 nan 0.000 0.587 589 D N 4.102 124.509 120.400 0.011 0.000 2.449 589 D HA -0.052 4.589 4.640 0.001 0.000 0.236 589 D C 0.947 177.256 176.300 0.017 0.000 1.149 589 D CA 0.238 54.244 54.000 0.010 0.000 0.878 589 D CB 0.427 41.230 40.800 0.005 0.000 1.198 589 D HN 0.395 nan 8.370 nan 0.000 0.446 590 N N 0.586 119.296 118.700 0.016 0.000 2.043 590 N HA -0.188 4.553 4.740 0.001 0.000 0.193 590 N C 1.849 177.376 175.510 0.027 0.000 1.037 590 N CA 1.515 54.577 53.050 0.020 0.000 0.851 590 N CB -0.500 37.996 38.487 0.016 0.000 1.027 590 N HN 0.482 nan 8.380 nan 0.000 0.422 591 S N 0.730 116.444 115.700 0.023 0.000 2.370 591 S HA -0.206 4.264 4.470 0.001 0.000 0.226 591 S C 1.914 176.542 174.600 0.048 0.000 1.033 591 S CA 1.577 59.794 58.200 0.029 0.000 1.011 591 S CB -0.349 62.860 63.200 0.015 0.000 0.852 591 S HN 0.363 nan 8.310 nan 0.000 0.457 592 E N 0.810 121.031 120.200 0.036 0.000 2.150 592 E HA -0.025 4.326 4.350 0.001 0.000 0.193 592 E C 1.806 178.470 176.600 0.107 0.000 0.985 592 E CA 0.737 57.170 56.400 0.056 0.000 0.814 592 E CB -0.521 29.190 29.700 0.019 0.000 0.752 592 E HN 0.436 nan 8.360 nan 0.000 0.466 593 L N 0.153 121.417 121.223 0.069 0.000 2.109 593 L HA 0.013 4.354 4.340 0.001 0.000 0.207 593 L C 2.177 179.082 176.870 0.058 0.000 1.086 593 L CA 1.345 56.220 54.840 0.058 0.000 0.760 593 L CB -0.685 41.398 42.059 0.039 0.000 0.910 593 L HN 0.276 nan 8.230 nan 0.000 0.437 594 L N -1.461 119.798 121.223 0.061 0.000 2.083 594 L HA -0.264 4.077 4.340 0.001 0.000 0.209 594 L C 2.652 179.561 176.870 0.064 0.000 1.083 594 L CA 1.375 56.246 54.840 0.051 0.000 0.752 594 L CB -0.798 41.290 42.059 0.048 0.000 0.899 594 L HN 0.432 nan 8.230 nan 0.000 0.433 595 H N 0.480 119.553 119.070 0.004 0.000 2.290 595 H HA -0.211 4.345 4.556 0.001 0.000 0.298 595 H C 2.291 177.621 175.328 0.003 0.000 1.087 595 H CA 2.128 58.178 56.048 0.003 0.000 1.291 595 H CB -0.011 29.752 29.762 0.002 0.000 1.369 595 H HN 0.265 nan 8.280 nan 0.000 0.492 596 M N 0.299 119.914 119.600 0.026 0.000 2.149 596 M HA -0.186 4.295 4.480 0.001 0.000 0.261 596 M C 2.729 178.980 176.300 -0.082 0.000 1.064 596 M CA 1.201 56.473 55.300 -0.046 0.000 1.102 596 M CB -0.157 32.463 32.600 0.034 0.000 1.369 596 M HN 0.227 nan 8.290 nan 0.000 0.408 597 L N 0.078 121.273 121.223 -0.046 0.000 2.131 597 L HA -0.183 4.158 4.340 0.001 0.000 0.210 597 L C 2.538 179.370 176.870 -0.063 0.000 1.092 597 L CA 1.023 55.840 54.840 -0.038 0.000 0.759 597 L CB -0.546 41.506 42.059 -0.011 0.000 0.903 597 L HN 0.398 nan 8.230 nan 0.000 0.435 598 E N -0.808 119.331 120.200 -0.102 0.000 2.501 598 E HA -0.013 4.338 4.350 0.001 0.000 0.201 598 E C 0.225 176.735 176.600 -0.150 0.000 1.016 598 E CA 0.064 56.403 56.400 -0.101 0.000 0.920 598 E CB 0.615 30.277 29.700 -0.063 0.000 1.023 598 E HN 0.092 nan 8.360 nan 0.000 0.474 599 S N 1.785 117.346 115.700 -0.231 0.000 2.406 599 S HA 0.404 4.875 4.470 0.001 0.000 0.224 599 S C -2.075 172.442 174.600 -0.138 0.000 1.426 599 S CA -1.526 56.535 58.200 -0.233 0.000 1.179 599 S CB 1.292 64.209 63.200 -0.471 0.000 1.042 599 S HN -0.130 nan 8.310 nan 0.000 0.479 600 P HA -0.185 nan 4.420 nan 0.000 0.216 600 P C 1.239 178.517 177.300 -0.036 0.000 1.150 600 P CA 1.266 64.335 63.100 -0.052 0.000 0.843 600 P CB 0.132 31.809 31.700 -0.038 0.000 0.787 601 E N -0.965 119.217 120.200 -0.031 0.000 2.107 601 E HA -0.097 4.253 4.350 0.001 0.000 0.191 601 E C 1.822 178.423 176.600 0.001 0.000 0.982 601 E CA 1.283 57.676 56.400 -0.011 0.000 0.809 601 E CB -1.028 28.671 29.700 -0.003 0.000 0.756 601 E HN 0.004 nan 8.360 nan 0.000 0.459 602 S N 0.683 116.385 115.700 0.002 0.000 2.370 602 S HA -0.145 4.326 4.470 0.001 0.000 0.226 602 S C 1.753 176.364 174.600 0.019 0.000 1.033 602 S CA 1.243 59.466 58.200 0.038 0.000 1.011 602 S CB -0.395 62.855 63.200 0.082 0.000 0.852 602 S HN 0.319 nan 8.310 nan 0.000 0.457 603 L N 2.067 123.284 121.223 -0.009 0.000 1.994 603 L HA -0.021 4.319 4.340 0.001 0.000 0.208 603 L C 2.263 179.130 176.870 -0.005 0.000 1.071 603 L CA 1.807 56.643 54.840 -0.007 0.000 0.745 603 L CB -0.828 41.218 42.059 -0.022 0.000 0.892 603 L HN 0.076 nan 8.230 nan 0.000 0.431 604 R N 0.123 120.619 120.500 -0.007 0.000 2.122 604 R HA -0.222 4.119 4.340 0.001 0.000 0.236 604 R C 2.656 178.955 176.300 -0.003 0.000 1.129 604 R CA 2.293 58.391 56.100 -0.003 0.000 0.925 604 R CB -1.392 28.908 30.300 0.000 0.000 0.850 604 R HN 0.667 nan 8.270 nan 0.000 0.431 605 S N -0.239 115.463 115.700 0.003 0.000 2.381 605 S HA -0.246 4.225 4.470 0.001 0.000 0.230 605 S C 1.926 176.526 174.600 -0.000 0.000 1.052 605 S CA 1.955 60.157 58.200 0.005 0.000 1.068 605 S CB -0.347 62.861 63.200 0.013 0.000 0.918 605 S HN 0.361 nan 8.310 nan 0.000 0.448 606 K N 0.685 121.087 120.400 0.003 0.000 2.148 606 K HA 0.170 4.491 4.320 0.001 0.000 0.204 606 K C 2.030 178.618 176.600 -0.019 0.000 1.050 606 K CA 1.108 57.394 56.287 -0.001 0.000 0.942 606 K CB -0.974 31.533 32.500 0.011 0.000 0.724 606 K HN 0.342 nan 8.250 nan 0.000 0.446 607 V N 1.508 121.406 119.914 -0.027 0.000 2.343 607 V HA -0.264 3.857 4.120 0.001 0.000 0.247 607 V C 1.475 177.515 176.094 -0.090 0.000 1.051 607 V CA 2.031 64.295 62.300 -0.059 0.000 1.036 607 V CB -0.367 31.425 31.823 -0.051 0.000 0.654 607 V HN 0.331 nan 8.190 nan 0.000 0.451 608 D N -0.381 119.985 120.400 -0.057 0.000 2.117 608 D HA -0.144 4.497 4.640 0.001 0.000 0.198 608 D C 2.206 178.478 176.300 -0.048 0.000 0.982 608 D CA 1.117 55.085 54.000 -0.053 0.000 0.828 608 D CB -0.156 40.632 40.800 -0.019 0.000 0.967 608 D HN 0.546 nan 8.370 nan 0.000 0.464 609 E N 0.679 120.860 120.200 -0.032 0.000 2.085 609 E HA -0.169 4.182 4.350 0.001 0.000 0.194 609 E C 2.044 178.624 176.600 -0.034 0.000 0.994 609 E CA 1.171 57.556 56.400 -0.024 0.000 0.801 609 E CB -0.017 29.675 29.700 -0.014 0.000 0.743 609 E HN 0.199 nan 8.360 nan 0.000 0.453 610 A N 0.632 123.424 122.820 -0.048 0.000 1.897 610 A HA -0.104 4.217 4.320 0.001 0.000 0.215 610 A C 2.473 180.015 177.584 -0.070 0.000 1.181 610 A CA 0.878 52.884 52.037 -0.051 0.000 0.620 610 A CB -0.571 18.396 19.000 -0.054 0.000 0.821 610 A HN 0.123 nan 8.150 nan 0.000 0.443 611 V N 0.077 119.923 119.914 -0.114 0.000 2.392 611 V HA -0.297 3.824 4.120 0.001 0.000 0.249 611 V C 3.049 179.107 176.094 -0.059 0.000 1.059 611 V CA 1.985 64.207 62.300 -0.130 0.000 1.051 611 V CB -1.110 30.584 31.823 -0.215 0.000 0.658 611 V HN 0.619 nan 8.190 nan 0.000 0.455 612 A N -0.365 122.429 122.820 -0.043 0.000 1.940 612 A HA -0.169 4.152 4.320 0.001 0.000 0.219 612 A C 2.364 179.938 177.584 -0.016 0.000 1.176 612 A CA 2.088 54.112 52.037 -0.021 0.000 0.631 612 A CB -0.626 18.365 19.000 -0.016 0.000 0.814 612 A HN 0.371 nan 8.150 nan 0.000 0.446 613 V N 0.003 119.905 119.914 -0.019 0.000 2.343 613 V HA -0.245 3.876 4.120 0.001 0.000 0.247 613 V C 2.431 178.519 176.094 -0.010 0.000 1.051 613 V CA 1.864 64.156 62.300 -0.013 0.000 1.036 613 V CB -0.784 31.031 31.823 -0.013 0.000 0.654 613 V HN 0.573 nan 8.190 nan 0.000 0.451 614 L N -1.076 120.138 121.223 -0.015 0.000 2.456 614 L HA -0.047 4.293 4.340 0.001 0.000 0.224 614 L C 1.151 178.021 176.870 -0.000 0.000 1.148 614 L CA 0.754 55.590 54.840 -0.008 0.000 0.825 614 L CB -0.365 41.686 42.059 -0.013 0.000 0.937 614 L HN 0.502 nan 8.230 nan 0.000 0.450 615 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 615 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 615 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 615 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 615 Q HN 0.000 nan 8.270 nan 0.000 0.481