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 2x04_1_B DATA FIRST_RESID 540 DATA SEQUENCE GPLGSLTASM LASAPPQEQK QMLGERLFPL IQAMHPTLAG KITGMLLEID DATA SEQUENCE NSELLHMLES PESLRSKVDE AVAVLQAHQ 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 540 G HA2 0.000 nan 3.960 nan 0.000 0.244 540 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 540 G C 0.000 174.905 174.900 0.008 0.000 0.946 540 G CA 0.000 45.104 45.100 0.006 0.000 0.502 541 P HA 0.404 nan 4.420 nan 0.000 0.269 541 P C 0.248 177.554 177.300 0.010 0.000 1.215 541 P CA -0.395 62.711 63.100 0.010 0.000 0.780 541 P CB 0.745 32.450 31.700 0.008 0.000 0.898 542 L N 0.588 121.819 121.223 0.012 0.000 2.473 542 L HA 0.273 4.617 4.340 0.007 0.000 0.268 542 L C 1.517 178.393 176.870 0.010 0.000 1.215 542 L CA -0.344 54.502 54.840 0.011 0.000 0.823 542 L CB -0.115 41.954 42.059 0.016 0.000 1.099 542 L HN 0.601 nan 8.230 nan 0.000 0.483 543 G N 0.608 109.413 108.800 0.008 0.000 2.594 543 G HA2 0.141 4.106 3.960 0.007 0.000 0.243 543 G HA3 0.141 4.106 3.960 0.007 0.000 0.243 543 G C -0.030 174.875 174.900 0.008 0.000 1.229 543 G CA -0.363 44.741 45.100 0.007 0.000 0.843 543 G HN 0.562 nan 8.290 nan 0.000 0.578 544 S N -0.866 114.838 115.700 0.008 0.000 2.562 544 S HA 0.244 4.719 4.470 0.007 0.000 0.281 544 S C -0.226 174.380 174.600 0.009 0.000 1.333 544 S CA -0.480 57.725 58.200 0.008 0.000 1.052 544 S CB 0.525 63.730 63.200 0.008 0.000 0.884 544 S HN 0.506 nan 8.310 nan 0.000 0.506 545 L N 5.355 126.584 121.223 0.011 0.000 2.305 545 L HA 0.605 4.949 4.340 0.007 0.000 0.284 545 L C 0.221 177.100 176.870 0.014 0.000 1.013 545 L CA 0.070 54.917 54.840 0.012 0.000 0.819 545 L CB 1.557 43.624 42.059 0.014 0.000 1.227 545 L HN 0.910 nan 8.230 nan 0.000 0.417 546 T N 1.218 115.780 114.554 0.013 0.000 2.949 546 T HA 0.693 5.047 4.350 0.007 0.000 0.287 546 T C 1.078 175.788 174.700 0.015 0.000 1.034 546 T CA -0.181 61.928 62.100 0.015 0.000 1.018 546 T CB 1.512 70.388 68.868 0.012 0.000 1.135 546 T HN 0.623 nan 8.240 nan 0.000 0.532 547 A N 1.180 124.010 122.820 0.017 0.000 1.908 547 A HA -0.009 4.315 4.320 0.007 0.000 0.218 547 A C 2.507 180.098 177.584 0.012 0.000 1.181 547 A CA 2.070 54.117 52.037 0.016 0.000 0.627 547 A CB -1.471 17.539 19.000 0.017 0.000 0.818 547 A HN 0.809 nan 8.150 nan 0.000 0.445 548 S N -0.559 115.147 115.700 0.010 0.000 2.383 548 S HA -0.116 4.359 4.470 0.007 0.000 0.227 548 S C 2.009 176.613 174.600 0.007 0.000 1.026 548 S CA 1.679 59.884 58.200 0.008 0.000 0.981 548 S CB -0.377 62.827 63.200 0.007 0.000 0.818 548 S HN 0.580 nan 8.310 nan 0.000 0.472 549 M N 0.484 120.088 119.600 0.008 0.000 2.067 549 M HA -0.090 4.394 4.480 0.007 0.000 0.260 549 M C 2.207 178.512 176.300 0.008 0.000 1.069 549 M CA 1.246 56.551 55.300 0.007 0.000 1.117 549 M CB -0.518 32.086 32.600 0.008 0.000 1.334 549 M HN 0.244 nan 8.290 nan 0.000 0.407 550 L N 0.810 122.038 121.223 0.009 0.000 2.012 550 L HA -0.130 4.214 4.340 0.007 0.000 0.210 550 L C 2.532 179.407 176.870 0.008 0.000 1.073 550 L CA 2.200 57.046 54.840 0.010 0.000 0.748 550 L CB -0.902 41.165 42.059 0.013 0.000 0.891 550 L HN 0.254 nan 8.230 nan 0.000 0.431 551 A N -1.342 121.483 122.820 0.008 0.000 2.070 551 A HA -0.171 4.153 4.320 0.007 0.000 0.220 551 A C 2.387 179.975 177.584 0.005 0.000 1.159 551 A CA 1.659 53.701 52.037 0.007 0.000 0.656 551 A CB -0.889 18.115 19.000 0.007 0.000 0.800 551 A HN 0.664 nan 8.150 nan 0.000 0.453 552 S N -0.703 115.000 115.700 0.005 0.000 2.496 552 S HA 0.474 4.948 4.470 0.007 0.000 0.224 552 S C 0.933 175.535 174.600 0.003 0.000 0.996 552 S CA 0.374 58.576 58.200 0.004 0.000 0.927 552 S CB -0.438 62.764 63.200 0.004 0.000 0.774 552 S HN 0.832 nan 8.310 nan 0.000 0.524 553 A N 2.499 125.321 122.820 0.004 0.000 2.293 553 A HA 0.728 5.052 4.320 0.007 0.000 0.302 553 A C -2.621 174.964 177.584 0.003 0.000 1.119 553 A CA -2.017 50.022 52.037 0.003 0.000 0.823 553 A CB -0.086 18.916 19.000 0.003 0.000 1.097 553 A HN 0.264 nan 8.150 nan 0.000 0.491 554 P HA 0.133 nan 4.420 nan 0.000 0.268 554 P C -1.980 175.321 177.300 0.002 0.000 1.208 554 P CA -0.910 62.191 63.100 0.001 0.000 0.777 554 P CB 0.019 31.719 31.700 -0.000 0.000 0.875 555 P HA -0.228 nan 4.420 nan 0.000 0.216 555 P C 1.600 178.901 177.300 0.002 0.000 1.153 555 P CA 1.476 64.578 63.100 0.002 0.000 0.858 555 P CB -0.122 31.579 31.700 0.002 0.000 0.789 556 Q N 0.043 119.843 119.800 0.000 0.000 2.119 556 Q HA -0.217 4.128 4.340 0.007 0.000 0.201 556 Q C 2.079 178.078 176.000 -0.001 0.000 0.972 556 Q CA 1.696 57.498 55.803 -0.001 0.000 0.847 556 Q CB -0.440 28.296 28.738 -0.003 0.000 0.903 556 Q HN 0.148 nan 8.270 nan 0.000 0.433 557 E N 0.498 120.698 120.200 -0.001 0.000 2.072 557 E HA -0.166 4.188 4.350 0.007 0.000 0.191 557 E C 1.965 178.567 176.600 0.002 0.000 0.985 557 E CA 1.526 57.926 56.400 -0.001 0.000 0.801 557 E CB -0.046 29.654 29.700 -0.001 0.000 0.750 557 E HN 0.404 nan 8.360 nan 0.000 0.452 558 Q N -0.079 119.724 119.800 0.004 0.000 2.096 558 Q HA -0.176 4.168 4.340 0.007 0.000 0.204 558 Q C 2.057 178.062 176.000 0.009 0.000 0.982 558 Q CA 1.416 57.224 55.803 0.007 0.000 0.850 558 Q CB -0.141 28.602 28.738 0.008 0.000 0.901 558 Q HN 0.114 nan 8.270 nan 0.000 0.422 559 K N 0.718 121.122 120.400 0.008 0.000 2.097 559 K HA -0.174 4.150 4.320 0.007 0.000 0.206 559 K C 2.012 178.617 176.600 0.009 0.000 1.049 559 K CA 1.155 57.448 56.287 0.010 0.000 0.933 559 K CB -0.193 32.311 32.500 0.007 0.000 0.717 559 K HN 0.144 nan 8.250 nan 0.000 0.442 560 Q N 0.724 120.526 119.800 0.003 0.000 2.084 560 Q HA 0.012 4.356 4.340 0.007 0.000 0.202 560 Q C 2.083 178.086 176.000 0.004 0.000 0.978 560 Q CA 1.482 57.284 55.803 -0.002 0.000 0.844 560 Q CB -0.071 28.662 28.738 -0.008 0.000 0.898 560 Q HN 0.245 nan 8.270 nan 0.000 0.426 561 M N -0.753 118.851 119.600 0.007 0.000 2.108 561 M HA -0.192 4.292 4.480 0.007 0.000 0.261 561 M C 1.919 178.230 176.300 0.018 0.000 1.066 561 M CA 1.387 56.693 55.300 0.010 0.000 1.107 561 M CB -0.272 32.334 32.600 0.010 0.000 1.356 561 M HN 0.229 nan 8.290 nan 0.000 0.406 562 L N -0.878 120.357 121.223 0.020 0.000 2.072 562 L HA -0.070 4.274 4.340 0.007 0.000 0.205 562 L C 2.710 179.603 176.870 0.039 0.000 1.079 562 L CA 1.241 56.097 54.840 0.027 0.000 0.752 562 L CB -1.179 40.895 42.059 0.025 0.000 0.906 562 L HN 0.399 nan 8.230 nan 0.000 0.436 563 G N -0.543 108.280 108.800 0.040 0.000 2.418 563 G HA2 -0.211 3.753 3.960 0.007 0.000 0.217 563 G HA3 -0.211 3.753 3.960 0.007 0.000 0.217 563 G C 1.428 176.377 174.900 0.082 0.000 1.158 563 G CA 0.344 45.482 45.100 0.062 0.000 0.771 563 G HN 0.279 nan 8.290 nan 0.000 0.545 564 E N 0.528 120.754 120.200 0.044 0.000 2.204 564 E HA -0.077 4.277 4.350 0.007 0.000 0.195 564 E C 2.620 179.268 176.600 0.079 0.000 0.990 564 E CA 0.663 57.089 56.400 0.044 0.000 0.821 564 E CB -0.102 29.606 29.700 0.014 0.000 0.750 564 E HN 0.441 nan 8.360 nan 0.000 0.477 565 R N -0.181 120.359 120.500 0.066 0.000 2.128 565 R HA 0.155 4.500 4.340 0.007 0.000 0.211 565 R C 2.567 178.907 176.300 0.067 0.000 1.067 565 R CA 0.185 56.320 56.100 0.058 0.000 1.010 565 R CB -0.050 30.271 30.300 0.034 0.000 0.922 565 R HN 0.068 nan 8.270 nan 0.000 0.457 566 L N -0.233 121.036 121.223 0.077 0.000 2.027 566 L HA -0.125 4.220 4.340 0.007 0.000 0.206 566 L C 2.179 179.099 176.870 0.083 0.000 1.074 566 L CA 1.205 56.083 54.840 0.064 0.000 0.745 566 L CB -0.414 41.681 42.059 0.062 0.000 0.898 566 L HN 0.105 nan 8.230 nan 0.000 0.433 567 F N 1.659 121.611 119.950 0.003 0.000 2.065 567 F HA -0.192 4.336 4.527 0.002 0.000 0.298 567 F C -0.481 175.323 175.800 0.007 0.000 1.112 567 F CA 1.889 59.893 58.000 0.006 0.000 1.212 567 F CB -1.360 37.642 39.000 0.004 0.000 0.975 567 F HN 0.045 nan 8.300 nan 0.000 0.476 568 P HA -0.152 nan 4.420 nan 0.000 0.217 568 P C 1.962 179.221 177.300 -0.069 0.000 1.150 568 P CA 1.663 64.793 63.100 0.049 0.000 0.832 568 P CB -0.129 31.640 31.700 0.114 0.000 0.787 569 L N -1.466 119.729 121.223 -0.047 0.000 2.056 569 L HA -0.111 4.233 4.340 0.007 0.000 0.207 569 L C 2.446 179.259 176.870 -0.094 0.000 1.078 569 L CA 1.271 56.077 54.840 -0.057 0.000 0.749 569 L CB -0.769 41.271 42.059 -0.031 0.000 0.901 569 L HN -0.096 nan 8.230 nan 0.000 0.433 570 I N -0.505 119.990 120.570 -0.126 0.000 2.252 570 I HA -0.301 3.873 4.170 0.007 0.000 0.245 570 I C 2.702 178.701 176.117 -0.197 0.000 1.102 570 I CA 1.228 62.450 61.300 -0.129 0.000 1.385 570 I CB -0.290 37.632 38.000 -0.130 0.000 1.064 570 I HN 0.383 nan 8.210 nan 0.000 0.414 571 Q N 1.149 120.721 119.800 -0.379 0.000 2.170 571 Q HA -0.211 4.133 4.340 0.007 0.000 0.203 571 Q C 2.290 178.174 176.000 -0.193 0.000 0.976 571 Q CA 1.625 57.198 55.803 -0.384 0.000 0.858 571 Q CB -0.027 28.354 28.738 -0.595 0.000 0.907 571 Q HN 0.556 nan 8.270 nan 0.000 0.433 572 A N 0.426 123.155 122.820 -0.153 0.000 1.972 572 A HA -0.168 4.156 4.320 0.007 0.000 0.219 572 A C 1.949 179.451 177.584 -0.137 0.000 1.169 572 A CA 1.483 53.453 52.037 -0.111 0.000 0.635 572 A CB -0.355 18.595 19.000 -0.083 0.000 0.810 572 A HN 0.446 nan 8.150 nan 0.000 0.446 573 M N -2.019 117.485 119.600 -0.160 0.000 2.248 573 M HA 0.039 4.523 4.480 0.007 0.000 0.265 573 M C 0.053 176.047 176.300 -0.511 0.000 1.079 573 M CA 1.044 56.179 55.300 -0.276 0.000 1.150 573 M CB 0.020 32.519 32.600 -0.168 0.000 1.366 573 M HN 0.427 nan 8.290 nan 0.000 0.433 574 H N -1.125 117.890 119.070 -0.093 0.000 2.761 574 H HA 0.218 4.778 4.556 0.006 0.000 0.263 574 H C -2.040 173.228 175.328 -0.099 0.000 1.292 574 H CA -1.402 54.598 56.048 -0.080 0.000 1.540 574 H CB 0.659 30.379 29.762 -0.069 0.000 1.569 574 H HN -0.080 nan 8.280 nan 0.000 0.510 575 P HA -0.159 nan 4.420 nan 0.000 0.216 575 P C 1.225 178.528 177.300 0.005 0.000 1.150 575 P CA 1.449 64.532 63.100 -0.029 0.000 0.837 575 P CB 0.468 32.156 31.700 -0.021 0.000 0.786 576 T N -0.983 113.591 114.554 0.032 0.000 2.939 576 T HA 0.083 4.437 4.350 0.007 0.000 0.254 576 T C 1.524 176.246 174.700 0.037 0.000 1.041 576 T CA 0.772 62.895 62.100 0.038 0.000 1.142 576 T CB -0.550 68.341 68.868 0.037 0.000 0.874 576 T HN 0.051 nan 8.240 nan 0.000 0.452 577 L N 0.974 122.217 121.223 0.033 0.000 2.591 577 L HA 0.289 4.633 4.340 0.007 0.000 0.228 577 L C 2.739 179.606 176.870 -0.005 0.000 1.133 577 L CA -0.076 54.766 54.840 0.004 0.000 0.880 577 L CB -0.546 41.484 42.059 -0.048 0.000 1.033 577 L HN 0.204 nan 8.230 nan 0.000 0.450 578 A N 1.058 123.860 122.820 -0.029 0.000 1.903 578 A HA -0.232 4.093 4.320 0.007 0.000 0.219 578 A C 2.401 179.988 177.584 0.007 0.000 1.191 578 A CA 2.195 54.141 52.037 -0.151 0.000 0.638 578 A CB -1.222 17.485 19.000 -0.489 0.000 0.823 578 A HN 0.436 nan 8.150 nan 0.000 0.451 579 G N -0.807 108.115 108.800 0.204 0.000 2.418 579 G HA2 -0.230 3.734 3.960 0.007 0.000 0.217 579 G HA3 -0.230 3.734 3.960 0.007 0.000 0.217 579 G C 1.707 176.689 174.900 0.138 0.000 1.158 579 G CA 1.173 46.453 45.100 0.300 0.000 0.771 579 G HN 0.597 nan 8.290 nan 0.000 0.545 580 K N -0.121 120.321 120.400 0.069 0.000 2.025 580 K HA 0.080 4.405 4.320 0.007 0.000 0.207 580 K C 2.469 179.073 176.600 0.007 0.000 1.049 580 K CA 0.889 57.190 56.287 0.024 0.000 0.933 580 K CB -0.241 32.258 32.500 -0.002 0.000 0.714 580 K HN 0.315 nan 8.250 nan 0.000 0.438 581 I N 0.967 121.532 120.570 -0.008 0.000 2.163 581 I HA -0.304 3.870 4.170 0.007 0.000 0.243 581 I C 2.203 178.324 176.117 0.007 0.000 1.085 581 I CA 1.397 62.681 61.300 -0.026 0.000 1.347 581 I CB -0.593 37.374 38.000 -0.055 0.000 1.044 581 I HN 0.189 nan 8.210 nan 0.000 0.408 582 T N 0.452 115.033 114.554 0.045 0.000 2.746 582 T HA -0.129 4.225 4.350 0.007 0.000 0.267 582 T C 1.944 176.683 174.700 0.064 0.000 1.039 582 T CA 1.518 63.667 62.100 0.081 0.000 1.142 582 T CB -0.784 68.204 68.868 0.200 0.000 0.866 582 T HN 0.600 nan 8.240 nan 0.000 0.444 583 G N 1.120 109.955 108.800 0.058 0.000 2.422 583 G HA2 -0.182 3.782 3.960 0.007 0.000 0.218 583 G HA3 -0.182 3.782 3.960 0.007 0.000 0.218 583 G C 1.566 176.473 174.900 0.012 0.000 1.146 583 G CA 0.677 45.797 45.100 0.032 0.000 0.769 583 G HN 0.409 nan 8.290 nan 0.000 0.547 584 M N -0.415 119.186 119.600 0.002 0.000 2.086 584 M HA 0.011 4.495 4.480 0.007 0.000 0.261 584 M C 2.410 178.708 176.300 -0.002 0.000 1.067 584 M CA 0.952 56.246 55.300 -0.011 0.000 1.116 584 M CB -0.367 32.217 32.600 -0.026 0.000 1.348 584 M HN 0.128 nan 8.290 nan 0.000 0.407 585 L N 0.211 121.437 121.223 0.005 0.000 2.083 585 L HA -0.133 4.211 4.340 0.007 0.000 0.209 585 L C 2.146 179.025 176.870 0.015 0.000 1.083 585 L CA 1.639 56.484 54.840 0.010 0.000 0.752 585 L CB -0.866 41.200 42.059 0.013 0.000 0.899 585 L HN 0.300 nan 8.230 nan 0.000 0.433 586 L N -0.711 120.523 121.223 0.019 0.000 2.456 586 L HA -0.135 4.209 4.340 0.007 0.000 0.224 586 L C 2.191 179.069 176.870 0.012 0.000 1.148 586 L CA 0.375 55.227 54.840 0.019 0.000 0.825 586 L CB -0.438 41.634 42.059 0.023 0.000 0.937 586 L HN 0.301 nan 8.230 nan 0.000 0.450 587 E N 0.582 120.787 120.200 0.008 0.000 2.268 587 E HA -0.059 4.295 4.350 0.007 0.000 0.195 587 E C 1.005 177.609 176.600 0.007 0.000 0.995 587 E CA 0.545 56.948 56.400 0.005 0.000 0.836 587 E CB -0.014 29.686 29.700 -0.001 0.000 0.763 587 E HN 0.609 nan 8.360 nan 0.000 0.491 588 I N -1.100 119.476 120.570 0.010 0.000 3.223 588 I HA 0.266 4.440 4.170 0.007 0.000 0.317 588 I C 0.295 176.421 176.117 0.015 0.000 1.050 588 I CA -0.943 60.364 61.300 0.013 0.000 1.069 588 I CB 0.705 38.714 38.000 0.015 0.000 1.406 588 I HN -0.345 nan 8.210 nan 0.000 0.596 589 D N 1.695 122.106 120.400 0.017 0.000 2.455 589 D HA 0.008 4.652 4.640 0.007 0.000 0.241 589 D C 0.854 177.167 176.300 0.022 0.000 1.138 589 D CA 0.210 54.221 54.000 0.017 0.000 0.877 589 D CB 0.658 41.468 40.800 0.016 0.000 1.187 589 D HN 0.511 nan 8.370 nan 0.000 0.451 590 N N 1.283 119.995 118.700 0.020 0.000 2.166 590 N HA -0.177 4.567 4.740 0.007 0.000 0.186 590 N C 1.758 177.286 175.510 0.031 0.000 1.019 590 N CA 1.206 54.270 53.050 0.023 0.000 0.856 590 N CB -0.399 38.099 38.487 0.018 0.000 0.993 590 N HN 0.535 nan 8.380 nan 0.000 0.426 591 S N 0.524 116.241 115.700 0.029 0.000 2.382 591 S HA -0.131 4.343 4.470 0.007 0.000 0.228 591 S C 1.911 176.547 174.600 0.061 0.000 1.027 591 S CA 1.189 59.410 58.200 0.036 0.000 0.991 591 S CB -0.190 63.023 63.200 0.020 0.000 0.823 591 S HN 0.260 nan 8.310 nan 0.000 0.469 592 E N 1.692 121.927 120.200 0.058 0.000 2.107 592 E HA 0.049 4.403 4.350 0.007 0.000 0.191 592 E C 1.900 178.558 176.600 0.097 0.000 0.982 592 E CA 1.034 57.488 56.400 0.090 0.000 0.809 592 E CB -0.651 29.088 29.700 0.064 0.000 0.756 592 E HN 0.626 nan 8.360 nan 0.000 0.459 593 L N -0.041 121.217 121.223 0.058 0.000 2.046 593 L HA -0.140 4.204 4.340 0.007 0.000 0.208 593 L C 2.412 179.305 176.870 0.038 0.000 1.077 593 L CA 0.776 55.640 54.840 0.040 0.000 0.747 593 L CB -0.504 41.574 42.059 0.030 0.000 0.896 593 L HN 0.254 nan 8.230 nan 0.000 0.432 594 L N -0.381 120.873 121.223 0.052 0.000 2.046 594 L HA -0.253 4.091 4.340 0.007 0.000 0.208 594 L C 2.619 179.528 176.870 0.066 0.000 1.077 594 L CA 1.911 56.780 54.840 0.049 0.000 0.747 594 L CB -0.686 41.403 42.059 0.050 0.000 0.896 594 L HN 0.278 nan 8.230 nan 0.000 0.432 595 H N -0.887 118.188 119.070 0.007 0.000 2.352 595 H HA -0.195 4.363 4.556 0.003 0.000 0.299 595 H C 2.063 177.395 175.328 0.007 0.000 1.097 595 H CA 2.460 58.512 56.048 0.006 0.000 1.311 595 H CB -0.165 29.600 29.762 0.005 0.000 1.377 595 H HN 0.351 nan 8.280 nan 0.000 0.504 596 M N -0.418 119.081 119.600 -0.168 0.000 2.149 596 M HA -0.132 4.352 4.480 0.007 0.000 0.261 596 M C 2.229 178.442 176.300 -0.145 0.000 1.064 596 M CA 1.352 56.535 55.300 -0.196 0.000 1.102 596 M CB -0.129 32.433 32.600 -0.064 0.000 1.369 596 M HN 0.272 nan 8.290 nan 0.000 0.408 597 L N -0.502 120.673 121.223 -0.079 0.000 2.275 597 L HA -0.161 4.183 4.340 0.007 0.000 0.215 597 L C 1.776 178.611 176.870 -0.059 0.000 1.119 597 L CA 1.069 55.880 54.840 -0.048 0.000 0.790 597 L CB -0.364 41.687 42.059 -0.013 0.000 0.919 597 L HN 0.347 nan 8.230 nan 0.000 0.443 598 E N -1.536 118.613 120.200 -0.086 0.000 2.447 598 E HA 0.008 4.362 4.350 0.007 0.000 0.195 598 E C 0.533 177.073 176.600 -0.100 0.000 1.028 598 E CA -0.021 56.343 56.400 -0.061 0.000 0.876 598 E CB 0.562 30.262 29.700 -0.000 0.000 0.885 598 E HN 0.063 nan 8.360 nan 0.000 0.500 599 S N 0.607 116.186 115.700 -0.201 0.000 2.652 599 S HA 0.238 4.712 4.470 0.007 0.000 0.252 599 S C -2.309 172.203 174.600 -0.147 0.000 1.219 599 S CA -1.803 56.282 58.200 -0.192 0.000 1.151 599 S CB 0.759 63.752 63.200 -0.345 0.000 1.080 599 S HN -0.211 nan 8.310 nan 0.000 0.481 600 P HA -0.184 nan 4.420 nan 0.000 0.217 600 P C 1.308 178.577 177.300 -0.051 0.000 1.151 600 P CA 1.105 64.170 63.100 -0.058 0.000 0.849 600 P CB 0.198 31.874 31.700 -0.039 0.000 0.787 601 E N -0.716 119.457 120.200 -0.045 0.000 2.077 601 E HA -0.195 4.159 4.350 0.007 0.000 0.193 601 E C 2.122 178.704 176.600 -0.029 0.000 0.989 601 E CA 1.497 57.881 56.400 -0.026 0.000 0.800 601 E CB -0.509 29.185 29.700 -0.010 0.000 0.746 601 E HN 0.067 nan 8.360 nan 0.000 0.452 602 S N -0.166 115.495 115.700 -0.065 0.000 2.368 602 S HA -0.141 4.333 4.470 0.007 0.000 0.224 602 S C 1.966 176.534 174.600 -0.052 0.000 1.029 602 S CA 1.027 59.190 58.200 -0.062 0.000 0.988 602 S CB -0.312 62.774 63.200 -0.190 0.000 0.838 602 S HN 0.370 nan 8.310 nan 0.000 0.462 603 L N 2.031 123.210 121.223 -0.073 0.000 2.046 603 L HA 0.093 4.437 4.340 0.007 0.000 0.208 603 L C 2.411 179.271 176.870 -0.017 0.000 1.077 603 L CA 1.926 56.741 54.840 -0.043 0.000 0.747 603 L CB -0.904 41.126 42.059 -0.048 0.000 0.896 603 L HN 0.229 nan 8.230 nan 0.000 0.432 604 R N -0.516 119.974 120.500 -0.016 0.000 2.083 604 R HA -0.153 4.191 4.340 0.007 0.000 0.237 604 R C 2.550 178.856 176.300 0.011 0.000 1.137 604 R CA 1.954 58.056 56.100 0.002 0.000 0.951 604 R CB -1.233 29.065 30.300 -0.003 0.000 0.851 604 R HN 0.512 nan 8.270 nan 0.000 0.434 605 S N -0.079 115.625 115.700 0.006 0.000 2.359 605 S HA -0.103 4.371 4.470 0.007 0.000 0.224 605 S C 1.685 176.292 174.600 0.011 0.000 1.035 605 S CA 1.270 59.477 58.200 0.011 0.000 1.018 605 S CB -0.143 63.066 63.200 0.014 0.000 0.876 605 S HN 0.298 nan 8.310 nan 0.000 0.448 606 K N 0.711 121.116 120.400 0.008 0.000 2.057 606 K HA 0.009 4.333 4.320 0.007 0.000 0.206 606 K C 2.145 178.744 176.600 -0.001 0.000 1.050 606 K CA 1.058 57.349 56.287 0.006 0.000 0.935 606 K CB -0.940 31.564 32.500 0.007 0.000 0.715 606 K HN 0.328 nan 8.250 nan 0.000 0.439 607 V N 2.288 122.204 119.914 0.003 0.000 2.343 607 V HA -0.245 3.879 4.120 0.007 0.000 0.247 607 V C 1.755 177.841 176.094 -0.013 0.000 1.051 607 V CA 1.940 64.241 62.300 0.001 0.000 1.036 607 V CB -0.457 31.391 31.823 0.041 0.000 0.654 607 V HN 0.232 nan 8.190 nan 0.000 0.451 608 D N -0.146 120.262 120.400 0.013 0.000 2.117 608 D HA -0.155 4.489 4.640 0.007 0.000 0.197 608 D C 2.249 178.541 176.300 -0.013 0.000 0.987 608 D CA 1.312 55.319 54.000 0.012 0.000 0.829 608 D CB -0.171 40.646 40.800 0.027 0.000 0.961 608 D HN 0.586 nan 8.370 nan 0.000 0.460 609 E N 0.619 120.814 120.200 -0.009 0.000 2.072 609 E HA -0.104 4.250 4.350 0.007 0.000 0.191 609 E C 2.129 178.716 176.600 -0.022 0.000 0.985 609 E CA 0.998 57.392 56.400 -0.009 0.000 0.801 609 E CB -0.079 29.620 29.700 -0.001 0.000 0.750 609 E HN 0.193 nan 8.360 nan 0.000 0.452 610 A N 1.144 123.944 122.820 -0.034 0.000 1.902 610 A HA -0.148 4.176 4.320 0.007 0.000 0.217 610 A C 2.532 180.070 177.584 -0.077 0.000 1.181 610 A CA 1.215 53.223 52.037 -0.049 0.000 0.623 610 A CB -0.692 18.278 19.000 -0.050 0.000 0.818 610 A HN 0.115 nan 8.150 nan 0.000 0.443 611 V N -0.149 119.692 119.914 -0.122 0.000 2.295 611 V HA -0.243 3.881 4.120 0.007 0.000 0.246 611 V C 3.078 179.119 176.094 -0.088 0.000 1.049 611 V CA 1.900 64.094 62.300 -0.176 0.000 1.024 611 V CB -1.288 30.341 31.823 -0.324 0.000 0.648 611 V HN 0.624 nan 8.190 nan 0.000 0.447 612 A N -0.127 122.663 122.820 -0.051 0.000 1.892 612 A HA -0.206 4.118 4.320 0.007 0.000 0.218 612 A C 2.407 179.995 177.584 0.006 0.000 1.188 612 A CA 2.364 54.391 52.037 -0.016 0.000 0.631 612 A CB -0.816 18.181 19.000 -0.005 0.000 0.822 612 A HN 0.341 nan 8.150 nan 0.000 0.447 613 V N -0.103 119.818 119.914 0.011 0.000 2.295 613 V HA -0.273 3.851 4.120 0.007 0.000 0.246 613 V C 2.581 178.726 176.094 0.086 0.000 1.049 613 V CA 2.065 64.399 62.300 0.056 0.000 1.024 613 V CB -0.753 31.087 31.823 0.028 0.000 0.648 613 V HN 0.575 nan 8.190 nan 0.000 0.447 614 L N -0.656 120.574 121.223 0.011 0.000 2.046 614 L HA -0.233 4.111 4.340 0.007 0.000 0.208 614 L C 2.704 179.600 176.870 0.043 0.000 1.077 614 L CA 1.631 56.474 54.840 0.006 0.000 0.747 614 L CB -0.529 41.502 42.059 -0.047 0.000 0.896 614 L HN 0.385 nan 8.230 nan 0.000 0.432 615 Q N -0.550 119.260 119.800 0.016 0.000 2.119 615 Q HA -0.161 4.183 4.340 0.007 0.000 0.201 615 Q C 2.419 178.439 176.000 0.033 0.000 0.972 615 Q CA 1.401 57.214 55.803 0.016 0.000 0.847 615 Q CB -0.217 28.519 28.738 -0.002 0.000 0.903 615 Q HN 0.560 nan 8.270 nan 0.000 0.433 616 A N 0.648 123.494 122.820 0.043 0.000 1.930 616 A HA -0.200 4.125 4.320 0.007 0.000 0.217 616 A C 1.719 179.301 177.584 -0.003 0.000 1.175 616 A CA 1.214 53.261 52.037 0.016 0.000 0.627 616 A CB -0.640 18.365 19.000 0.009 0.000 0.815 616 A HN 0.379 nan 8.150 nan 0.000 0.443 617 H N -0.501 118.562 119.070 -0.012 0.000 2.462 617 H HA 0.024 4.586 4.556 0.010 0.000 0.292 617 H C 0.760 176.084 175.328 -0.008 0.000 1.049 617 H CA 1.032 57.074 56.048 -0.009 0.000 1.334 617 H CB 0.237 29.993 29.762 -0.010 0.000 1.404 617 H HN 0.648 nan 8.280 nan 0.000 0.544 618 Q N 0.000 119.861 119.800 0.101 0.000 2.315 618 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 618 Q CA 0.000 55.836 55.803 0.056 0.000 1.022 618 Q CB 0.000 28.764 28.738 0.042 0.000 1.108 618 Q HN 0.000 nan 8.270 nan 0.000 0.481