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_E 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 0.000 177.307 177.300 0.012 0.000 0.000 544 P CA 0.000 63.106 63.100 0.010 0.000 0.000 544 P CB 0.000 31.706 31.700 0.009 0.000 0.000 545 L N 2.981 124.213 121.223 0.014 0.000 2.280 545 L HA 0.658 4.998 4.340 -0.000 0.000 0.287 545 L C 0.202 177.083 176.870 0.019 0.000 1.023 545 L CA -0.065 54.785 54.840 0.016 0.000 0.819 545 L CB 1.688 43.758 42.059 0.017 0.000 1.212 545 L HN 0.731 nan 8.230 nan 0.000 0.420 546 T N 0.833 115.398 114.554 0.017 0.000 2.936 546 T HA 0.495 4.845 4.350 -0.000 0.000 0.282 546 T C 1.135 175.846 174.700 0.018 0.000 1.003 546 T CA -0.013 62.098 62.100 0.019 0.000 1.005 546 T CB 1.869 70.746 68.868 0.015 0.000 1.097 546 T HN 0.593 nan 8.240 nan 0.000 0.532 547 A N 1.300 124.131 122.820 0.019 0.000 1.933 547 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 547 A C 2.476 180.068 177.584 0.013 0.000 1.175 547 A CA 2.055 54.103 52.037 0.017 0.000 0.628 547 A CB -1.464 17.546 19.000 0.016 0.000 0.814 547 A HN 0.932 nan 8.150 nan 0.000 0.444 548 S N -0.132 115.575 115.700 0.011 0.000 2.368 548 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 548 S C 1.968 176.573 174.600 0.008 0.000 1.029 548 S CA 1.666 59.871 58.200 0.009 0.000 0.988 548 S CB -0.519 62.685 63.200 0.007 0.000 0.838 548 S HN 0.518 nan 8.310 nan 0.000 0.462 549 M N 1.200 120.805 119.600 0.009 0.000 2.110 549 M HA -0.129 4.351 4.480 -0.000 0.000 0.257 549 M C 2.304 178.610 176.300 0.009 0.000 1.071 549 M CA 1.622 56.928 55.300 0.009 0.000 1.096 549 M CB -0.550 32.056 32.600 0.010 0.000 1.300 549 M HN 0.253 nan 8.290 nan 0.000 0.411 550 L N -0.337 120.893 121.223 0.011 0.000 2.017 550 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 550 L C 2.528 179.403 176.870 0.009 0.000 1.073 550 L CA 1.853 56.700 54.840 0.011 0.000 0.745 550 L CB -0.775 41.293 42.059 0.014 0.000 0.894 550 L HN 0.353 nan 8.230 nan 0.000 0.432 551 A N -1.327 121.498 122.820 0.009 0.000 2.070 551 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 551 A C 2.410 179.998 177.584 0.006 0.000 1.159 551 A CA 1.750 53.791 52.037 0.007 0.000 0.656 551 A CB -0.443 18.561 19.000 0.007 0.000 0.800 551 A HN 0.534 nan 8.150 nan 0.000 0.453 552 S N -1.146 114.557 115.700 0.006 0.000 2.517 552 S HA 0.500 4.970 4.470 -0.000 0.000 0.214 552 S C 0.926 175.529 174.600 0.004 0.000 0.991 552 S CA 0.579 58.782 58.200 0.005 0.000 0.906 552 S CB -0.436 62.767 63.200 0.005 0.000 0.789 552 S HN 0.761 nan 8.310 nan 0.000 0.513 553 A N 2.235 125.058 122.820 0.005 0.000 2.304 553 A HA 0.678 4.998 4.320 -0.000 0.000 0.271 553 A C -2.630 174.957 177.584 0.004 0.000 1.091 553 A CA -1.557 50.483 52.037 0.004 0.000 0.812 553 A CB -0.308 18.695 19.000 0.005 0.000 1.056 553 A HN 0.382 nan 8.150 nan 0.000 0.489 554 P HA 0.188 nan 4.420 nan 0.000 0.268 554 P C -2.059 175.242 177.300 0.002 0.000 1.205 554 P CA -1.043 62.059 63.100 0.002 0.000 0.771 554 P CB 0.157 31.858 31.700 0.001 0.000 0.858 555 P HA -0.187 nan 4.420 nan 0.000 0.219 555 P C 1.212 178.513 177.300 0.002 0.000 1.146 555 P CA 1.381 64.483 63.100 0.003 0.000 0.808 555 P CB -0.237 31.464 31.700 0.002 0.000 0.779 556 Q N -0.473 119.327 119.800 0.001 0.000 2.444 556 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 556 Q C 1.082 177.081 176.000 -0.001 0.000 0.948 556 Q CA 1.116 56.918 55.803 -0.001 0.000 0.946 556 Q CB -0.374 28.363 28.738 -0.002 0.000 1.027 556 Q HN 0.345 nan 8.270 nan 0.000 0.513 557 E N 0.459 120.659 120.200 -0.000 0.000 2.473 557 E HA 0.048 4.397 4.350 -0.000 0.000 0.204 557 E C 1.614 178.215 176.600 0.002 0.000 0.994 557 E CA -0.090 56.309 56.400 -0.000 0.000 0.945 557 E CB 0.439 30.139 29.700 -0.000 0.000 0.990 557 E HN 0.365 nan 8.360 nan 0.000 0.493 558 Q N 0.739 120.542 119.800 0.004 0.000 2.050 558 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 558 Q C 1.774 177.780 176.000 0.009 0.000 0.980 558 Q CA 1.038 56.846 55.803 0.007 0.000 0.840 558 Q CB 0.114 28.857 28.738 0.008 0.000 0.898 558 Q HN -0.029 nan 8.270 nan 0.000 0.424 559 K N 0.659 121.064 120.400 0.008 0.000 2.032 559 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 559 K C 2.037 178.641 176.600 0.008 0.000 1.048 559 K CA 1.388 57.681 56.287 0.009 0.000 0.927 559 K CB -0.398 32.106 32.500 0.007 0.000 0.712 559 K HN 0.136 nan 8.250 nan 0.000 0.441 560 Q N 0.881 120.681 119.800 0.001 0.000 2.077 560 Q HA -0.088 4.252 4.340 -0.000 0.000 0.206 560 Q C 2.098 178.099 176.000 0.002 0.000 0.989 560 Q CA 1.883 57.684 55.803 -0.005 0.000 0.853 560 Q CB -0.227 28.505 28.738 -0.010 0.000 0.907 560 Q HN 0.292 nan 8.270 nan 0.000 0.418 561 M N -0.842 118.762 119.600 0.006 0.000 2.108 561 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 561 M C 1.963 178.275 176.300 0.019 0.000 1.066 561 M CA 1.433 56.739 55.300 0.011 0.000 1.107 561 M CB -0.228 32.378 32.600 0.011 0.000 1.356 561 M HN 0.236 nan 8.290 nan 0.000 0.406 562 L N -1.164 120.071 121.223 0.021 0.000 2.072 562 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 562 L C 2.700 179.595 176.870 0.041 0.000 1.079 562 L CA 1.148 56.006 54.840 0.029 0.000 0.752 562 L CB -1.273 40.802 42.059 0.027 0.000 0.906 562 L HN 0.391 nan 8.230 nan 0.000 0.436 563 G N -0.191 108.633 108.800 0.038 0.000 2.476 563 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 563 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 563 G C 1.435 176.381 174.900 0.077 0.000 1.164 563 G CA 0.870 46.003 45.100 0.055 0.000 0.768 563 G HN 0.394 nan 8.290 nan 0.000 0.560 564 E N -0.125 120.101 120.200 0.044 0.000 2.118 564 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 564 E C 2.809 179.461 176.600 0.087 0.000 0.992 564 E CA 0.755 57.185 56.400 0.050 0.000 0.804 564 E CB 0.043 29.757 29.700 0.023 0.000 0.741 564 E HN 0.314 nan 8.360 nan 0.000 0.458 565 R N -0.053 120.489 120.500 0.070 0.000 2.112 565 R HA 0.042 4.382 4.340 -0.000 0.000 0.216 565 R C 2.411 178.754 176.300 0.072 0.000 1.080 565 R CA 0.479 56.616 56.100 0.062 0.000 0.996 565 R CB -0.388 29.935 30.300 0.038 0.000 0.902 565 R HN 0.226 nan 8.270 nan 0.000 0.449 566 L N 0.082 121.355 121.223 0.083 0.000 2.027 566 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 566 L C 2.416 179.344 176.870 0.097 0.000 1.074 566 L CA 1.092 55.975 54.840 0.073 0.000 0.745 566 L CB -0.583 41.519 42.059 0.071 0.000 0.898 566 L HN -0.028 nan 8.230 nan 0.000 0.433 567 F N 1.863 121.817 119.950 0.006 0.000 2.045 567 F HA -0.243 4.285 4.527 0.000 0.000 0.297 567 F C -0.486 175.320 175.800 0.010 0.000 1.114 567 F CA 2.308 60.313 58.000 0.008 0.000 1.207 567 F CB -1.526 37.479 39.000 0.007 0.000 0.964 567 F HN 0.074 nan 8.300 nan 0.000 0.486 568 P HA -0.129 nan 4.420 nan 0.000 0.219 568 P C 2.066 179.288 177.300 -0.131 0.000 1.150 568 P CA 1.568 64.617 63.100 -0.086 0.000 0.814 568 P CB -0.188 31.540 31.700 0.047 0.000 0.787 569 L N -1.230 119.947 121.223 -0.076 0.000 2.017 569 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 569 L C 2.518 179.329 176.870 -0.098 0.000 1.073 569 L CA 1.509 56.308 54.840 -0.067 0.000 0.745 569 L CB -0.895 41.145 42.059 -0.033 0.000 0.894 569 L HN -0.095 nan 8.230 nan 0.000 0.432 570 I N -0.525 119.971 120.570 -0.123 0.000 2.252 570 I HA -0.296 3.873 4.170 -0.000 0.000 0.245 570 I C 2.750 178.759 176.117 -0.180 0.000 1.102 570 I CA 1.165 62.397 61.300 -0.113 0.000 1.385 570 I CB -0.277 37.668 38.000 -0.092 0.000 1.064 570 I HN 0.366 nan 8.210 nan 0.000 0.414 571 Q N 1.064 120.626 119.800 -0.398 0.000 2.181 571 Q HA -0.246 4.094 4.340 -0.000 0.000 0.205 571 Q C 2.263 178.136 176.000 -0.211 0.000 0.980 571 Q CA 1.824 57.383 55.803 -0.407 0.000 0.862 571 Q CB -0.061 28.264 28.738 -0.689 0.000 0.905 571 Q HN 0.571 nan 8.270 nan 0.000 0.429 572 A N 0.358 123.074 122.820 -0.173 0.000 1.930 572 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 572 A C 1.936 179.444 177.584 -0.127 0.000 1.175 572 A CA 1.511 53.476 52.037 -0.120 0.000 0.627 572 A CB -0.382 18.562 19.000 -0.093 0.000 0.815 572 A HN 0.466 nan 8.150 nan 0.000 0.443 573 M N -1.541 117.987 119.600 -0.121 0.000 2.349 573 M HA 0.050 4.530 4.480 -0.000 0.000 0.266 573 M C -0.033 176.015 176.300 -0.420 0.000 1.076 573 M CA 0.937 56.121 55.300 -0.192 0.000 1.126 573 M CB 0.159 32.724 32.600 -0.057 0.000 1.392 573 M HN 0.311 nan 8.290 nan 0.000 0.440 574 H N -1.368 117.651 119.070 -0.085 0.000 2.750 574 H HA 0.202 4.758 4.556 -0.000 0.000 0.261 574 H C -2.208 173.069 175.328 -0.084 0.000 1.387 574 H CA -1.192 54.815 56.048 -0.069 0.000 1.557 574 H CB 0.838 30.567 29.762 -0.055 0.000 1.756 574 H HN -0.100 nan 8.280 nan 0.000 0.580 575 P HA -0.209 nan 4.420 nan 0.000 0.216 575 P C 1.823 179.130 177.300 0.012 0.000 1.157 575 P CA 2.340 65.424 63.100 -0.026 0.000 0.880 575 P CB 0.273 31.959 31.700 -0.023 0.000 0.791 576 T N -3.465 111.113 114.554 0.040 0.000 2.937 576 T HA 0.017 4.367 4.350 -0.000 0.000 0.260 576 T C 1.504 176.234 174.700 0.049 0.000 1.051 576 T CA 0.729 62.855 62.100 0.044 0.000 1.141 576 T CB -1.054 67.838 68.868 0.041 0.000 0.879 576 T HN 0.021 nan 8.240 nan 0.000 0.459 577 L N 0.935 122.189 121.223 0.052 0.000 2.629 577 L HA 0.488 4.828 4.340 -0.000 0.000 0.230 577 L C 2.781 179.667 176.870 0.026 0.000 1.151 577 L CA 0.055 54.910 54.840 0.024 0.000 0.924 577 L CB -0.534 41.507 42.059 -0.031 0.000 1.137 577 L HN 0.322 nan 8.230 nan 0.000 0.457 578 A N 1.062 123.901 122.820 0.030 0.000 1.865 578 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 578 A C 2.401 180.080 177.584 0.158 0.000 1.191 578 A CA 1.934 53.961 52.037 -0.017 0.000 0.623 578 A CB -1.026 17.821 19.000 -0.255 0.000 0.826 578 A HN 0.430 nan 8.150 nan 0.000 0.444 579 G N 0.139 109.098 108.800 0.264 0.000 2.459 579 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 579 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 579 G C 1.635 176.617 174.900 0.137 0.000 1.183 579 G CA 1.198 46.453 45.100 0.258 0.000 0.776 579 G HN 0.584 nan 8.290 nan 0.000 0.552 580 K N 0.321 120.770 120.400 0.082 0.000 2.002 580 K HA -0.006 4.314 4.320 -0.000 0.000 0.209 580 K C 2.487 179.105 176.600 0.031 0.000 1.048 580 K CA 1.115 57.427 56.287 0.041 0.000 0.930 580 K CB -0.485 32.025 32.500 0.016 0.000 0.714 580 K HN 0.367 nan 8.250 nan 0.000 0.438 581 I N 1.694 122.274 120.570 0.017 0.000 2.286 581 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 581 I C 2.298 178.433 176.117 0.029 0.000 1.115 581 I CA 1.343 62.641 61.300 -0.004 0.000 1.392 581 I CB -0.579 37.396 38.000 -0.042 0.000 1.065 581 I HN 0.204 nan 8.210 nan 0.000 0.418 582 T N 0.385 114.985 114.554 0.077 0.000 2.777 582 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 582 T C 1.988 176.734 174.700 0.076 0.000 1.040 582 T CA 1.375 63.539 62.100 0.107 0.000 1.141 582 T CB -0.768 68.241 68.868 0.235 0.000 0.868 582 T HN 0.568 nan 8.240 nan 0.000 0.444 583 G N 1.760 110.602 108.800 0.069 0.000 2.513 583 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 583 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 583 G C 1.572 176.488 174.900 0.027 0.000 1.160 583 G CA 1.095 46.219 45.100 0.041 0.000 0.767 583 G HN 0.417 nan 8.290 nan 0.000 0.571 584 M N -0.592 119.021 119.600 0.021 0.000 2.077 584 M HA 0.034 4.514 4.480 -0.000 0.000 0.261 584 M C 2.531 178.839 176.300 0.014 0.000 1.070 584 M CA 0.923 56.230 55.300 0.011 0.000 1.125 584 M CB -0.519 32.081 32.600 0.001 0.000 1.339 584 M HN 0.126 nan 8.290 nan 0.000 0.409 585 L N 0.681 121.915 121.223 0.018 0.000 2.079 585 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 585 L C 2.280 179.164 176.870 0.023 0.000 1.081 585 L CA 1.642 56.493 54.840 0.019 0.000 0.752 585 L CB -1.021 41.050 42.059 0.021 0.000 0.896 585 L HN 0.304 nan 8.230 nan 0.000 0.433 586 L N -0.955 120.284 121.223 0.028 0.000 2.351 586 L HA -0.244 4.096 4.340 -0.000 0.000 0.220 586 L C 2.270 179.152 176.870 0.019 0.000 1.127 586 L CA 0.737 55.592 54.840 0.026 0.000 0.786 586 L CB -0.332 41.743 42.059 0.027 0.000 0.914 586 L HN 0.304 nan 8.230 nan 0.000 0.443 587 E N 0.036 120.245 120.200 0.016 0.000 2.274 587 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 587 E C 0.717 177.325 176.600 0.013 0.000 0.996 587 E CA 0.097 56.504 56.400 0.013 0.000 0.840 587 E CB 0.101 29.807 29.700 0.010 0.000 0.772 587 E HN 0.345 nan 8.360 nan 0.000 0.491 588 I N 2.538 123.117 120.570 0.016 0.000 2.892 588 I HA -0.089 4.081 4.170 -0.000 0.000 0.287 588 I C 0.549 176.677 176.117 0.019 0.000 1.205 588 I CA -0.153 61.158 61.300 0.018 0.000 1.409 588 I CB 0.286 38.300 38.000 0.023 0.000 1.367 588 I HN 0.146 nan 8.210 nan 0.000 0.597 589 D N 5.015 125.427 120.400 0.019 0.000 2.443 589 D HA -0.060 4.580 4.640 -0.000 0.000 0.239 589 D C 0.299 176.613 176.300 0.023 0.000 1.136 589 D CA -0.313 53.698 54.000 0.018 0.000 0.879 589 D CB 0.522 41.330 40.800 0.014 0.000 1.195 589 D HN 0.425 nan 8.370 nan 0.000 0.443 590 N N 1.104 119.816 118.700 0.020 0.000 2.104 590 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 590 N C 1.976 177.504 175.510 0.030 0.000 1.024 590 N CA 1.728 54.792 53.050 0.024 0.000 0.853 590 N CB -0.531 37.967 38.487 0.019 0.000 1.008 590 N HN 0.677 nan 8.380 nan 0.000 0.424 591 S N 0.679 116.395 115.700 0.026 0.000 2.370 591 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 591 S C 1.928 176.560 174.600 0.052 0.000 1.033 591 S CA 1.447 59.666 58.200 0.031 0.000 1.011 591 S CB -0.309 62.900 63.200 0.016 0.000 0.852 591 S HN 0.282 nan 8.310 nan 0.000 0.457 592 E N 1.171 121.402 120.200 0.052 0.000 2.110 592 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 592 E C 1.854 178.514 176.600 0.100 0.000 0.988 592 E CA 0.860 57.312 56.400 0.085 0.000 0.804 592 E CB -0.628 29.110 29.700 0.063 0.000 0.745 592 E HN 0.407 nan 8.360 nan 0.000 0.458 593 L N 0.329 121.589 121.223 0.062 0.000 2.079 593 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 593 L C 2.337 179.237 176.870 0.050 0.000 1.081 593 L CA 1.458 56.326 54.840 0.047 0.000 0.752 593 L CB -1.036 41.044 42.059 0.035 0.000 0.896 593 L HN 0.290 nan 8.230 nan 0.000 0.433 594 L N -1.880 119.381 121.223 0.064 0.000 2.056 594 L HA -0.233 4.107 4.340 -0.000 0.000 0.207 594 L C 2.621 179.545 176.870 0.089 0.000 1.078 594 L CA 1.145 56.022 54.840 0.062 0.000 0.749 594 L CB -0.686 41.408 42.059 0.058 0.000 0.901 594 L HN 0.398 nan 8.230 nan 0.000 0.433 595 H N 0.234 119.308 119.070 0.008 0.000 2.353 595 H HA -0.244 4.312 4.556 0.000 0.000 0.298 595 H C 2.309 177.642 175.328 0.008 0.000 1.103 595 H CA 2.066 58.118 56.048 0.007 0.000 1.293 595 H CB 0.094 29.860 29.762 0.006 0.000 1.372 595 H HN 0.287 nan 8.280 nan 0.000 0.501 596 M N 0.193 119.740 119.600 -0.088 0.000 2.213 596 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 596 M C 2.464 178.695 176.300 -0.115 0.000 1.062 596 M CA 1.032 56.241 55.300 -0.153 0.000 1.105 596 M CB 0.004 32.575 32.600 -0.049 0.000 1.385 596 M HN 0.240 nan 8.290 nan 0.000 0.417 597 L N 0.135 121.326 121.223 -0.054 0.000 2.376 597 L HA -0.147 4.193 4.340 -0.000 0.000 0.219 597 L C 2.409 179.254 176.870 -0.042 0.000 1.133 597 L CA 0.783 55.603 54.840 -0.034 0.000 0.816 597 L CB -0.479 41.578 42.059 -0.003 0.000 0.933 597 L HN 0.401 nan 8.230 nan 0.000 0.449 598 E N -0.630 119.534 120.200 -0.060 0.000 2.276 598 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 598 E C 0.476 177.029 176.600 -0.078 0.000 0.983 598 E CA 0.369 56.746 56.400 -0.038 0.000 0.861 598 E CB 0.141 29.854 29.700 0.022 0.000 0.817 598 E HN 0.372 nan 8.360 nan 0.000 0.485 599 S N 1.562 117.152 115.700 -0.183 0.000 2.594 599 S HA 0.331 4.801 4.470 -0.000 0.000 0.322 599 S C -2.358 172.156 174.600 -0.142 0.000 1.085 599 S CA -1.554 56.544 58.200 -0.170 0.000 1.116 599 S CB 1.959 65.020 63.200 -0.232 0.000 0.979 599 S HN -0.236 nan 8.310 nan 0.000 0.465 600 P HA -0.151 nan 4.420 nan 0.000 0.216 600 P C 1.503 178.771 177.300 -0.054 0.000 1.150 600 P CA 1.107 64.172 63.100 -0.059 0.000 0.843 600 P CB 0.197 31.873 31.700 -0.040 0.000 0.787 601 E N -0.509 119.660 120.200 -0.051 0.000 2.038 601 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 601 E C 2.161 178.734 176.600 -0.044 0.000 1.000 601 E CA 1.283 57.661 56.400 -0.035 0.000 0.803 601 E CB -0.923 28.765 29.700 -0.020 0.000 0.750 601 E HN 0.197 nan 8.360 nan 0.000 0.448 602 S N 1.225 116.874 115.700 -0.086 0.000 2.365 602 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 602 S C 1.962 176.527 174.600 -0.059 0.000 1.039 602 S CA 1.150 59.297 58.200 -0.088 0.000 1.033 602 S CB -0.368 62.686 63.200 -0.244 0.000 0.887 602 S HN 0.155 nan 8.310 nan 0.000 0.447 603 L N 1.878 123.057 121.223 -0.073 0.000 2.083 603 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 603 L C 2.280 179.140 176.870 -0.017 0.000 1.083 603 L CA 1.770 56.585 54.840 -0.041 0.000 0.752 603 L CB -0.513 41.520 42.059 -0.044 0.000 0.899 603 L HN 0.155 nan 8.230 nan 0.000 0.433 604 R N -1.319 119.171 120.500 -0.016 0.000 2.075 604 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 604 R C 2.524 178.830 176.300 0.009 0.000 1.126 604 R CA 1.362 57.463 56.100 0.002 0.000 0.963 604 R CB -0.373 29.925 30.300 -0.003 0.000 0.858 604 R HN 0.507 nan 8.270 nan 0.000 0.435 605 S N 0.286 115.988 115.700 0.002 0.000 2.368 605 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 605 S C 1.724 176.329 174.600 0.008 0.000 1.030 605 S CA 1.157 59.362 58.200 0.008 0.000 0.999 605 S CB -0.038 63.168 63.200 0.009 0.000 0.844 605 S HN 0.263 nan 8.310 nan 0.000 0.459 606 K N 0.780 121.183 120.400 0.006 0.000 2.057 606 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 606 K C 2.188 178.787 176.600 -0.002 0.000 1.050 606 K CA 1.039 57.329 56.287 0.005 0.000 0.935 606 K CB -1.027 31.477 32.500 0.006 0.000 0.715 606 K HN 0.342 nan 8.250 nan 0.000 0.439 607 V N 2.650 122.565 119.914 0.002 0.000 2.287 607 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 607 V C 1.776 177.857 176.094 -0.021 0.000 1.053 607 V CA 2.031 64.330 62.300 -0.002 0.000 1.027 607 V CB -0.480 31.366 31.823 0.039 0.000 0.646 607 V HN 0.261 nan 8.190 nan 0.000 0.447 608 D N -0.169 120.237 120.400 0.010 0.000 2.123 608 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 608 D C 2.171 178.461 176.300 -0.016 0.000 0.992 608 D CA 1.406 55.410 54.000 0.006 0.000 0.833 608 D CB -0.239 40.575 40.800 0.024 0.000 0.954 608 D HN 0.591 nan 8.370 nan 0.000 0.455 609 E N 0.628 120.821 120.200 -0.011 0.000 2.110 609 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 609 E C 2.094 178.679 176.600 -0.025 0.000 0.988 609 E CA 0.976 57.369 56.400 -0.013 0.000 0.804 609 E CB -0.034 29.663 29.700 -0.004 0.000 0.745 609 E HN 0.215 nan 8.360 nan 0.000 0.458 610 A N 0.880 123.678 122.820 -0.036 0.000 1.929 610 A HA -0.092 4.227 4.320 -0.000 0.000 0.216 610 A C 2.470 180.008 177.584 -0.076 0.000 1.176 610 A CA 0.772 52.780 52.037 -0.048 0.000 0.628 610 A CB -0.495 18.476 19.000 -0.049 0.000 0.816 610 A HN 0.108 nan 8.150 nan 0.000 0.444 611 V N -0.059 119.787 119.914 -0.113 0.000 2.343 611 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 611 V C 3.042 179.088 176.094 -0.080 0.000 1.051 611 V CA 1.962 64.170 62.300 -0.154 0.000 1.036 611 V CB -1.028 30.663 31.823 -0.221 0.000 0.654 611 V HN 0.609 nan 8.190 nan 0.000 0.451 612 A N -0.658 122.132 122.820 -0.050 0.000 1.972 612 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 612 A C 2.395 179.963 177.584 -0.026 0.000 1.169 612 A CA 1.859 53.879 52.037 -0.029 0.000 0.635 612 A CB -0.582 18.408 19.000 -0.017 0.000 0.810 612 A HN 0.327 nan 8.150 nan 0.000 0.446 613 V N 0.107 120.004 119.914 -0.029 0.000 2.255 613 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 613 V C 2.528 178.608 176.094 -0.024 0.000 1.051 613 V CA 2.161 64.448 62.300 -0.022 0.000 1.018 613 V CB -0.676 31.135 31.823 -0.020 0.000 0.641 613 V HN 0.612 nan 8.190 nan 0.000 0.445 614 L N -1.452 119.750 121.223 -0.036 0.000 2.265 614 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 614 L C 1.124 177.978 176.870 -0.026 0.000 1.117 614 L CA 0.954 55.774 54.840 -0.033 0.000 0.782 614 L CB -0.367 41.662 42.059 -0.050 0.000 0.914 614 L HN 0.533 nan 8.230 nan 0.000 0.441 615 Q N 0.000 119.785 119.800 -0.026 0.000 2.315 615 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 615 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 615 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 615 Q HN 0.000 nan 8.270 nan 0.000 0.481