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_A DATA FIRST_RESID 540 DATA SEQUENCE GPLGSLTASM LASAPPQEQK QMLGERLFPL IQAMHPTLAG KITGMLLEID DATA SEQUENCE NSELLHMLES PESLRSKVDE AVAVLQA 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 0.000 540 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 540 G C 0.000 174.905 174.900 0.009 0.000 0.000 540 G CA 0.000 45.104 45.100 0.006 0.000 0.000 541 P HA 0.556 nan 4.420 nan 0.000 0.274 541 P C 0.356 177.663 177.300 0.011 0.000 1.237 541 P CA -0.732 62.374 63.100 0.011 0.000 0.793 541 P CB 0.690 32.396 31.700 0.009 0.000 0.977 542 L N 0.332 121.563 121.223 0.013 0.000 2.473 542 L HA 0.269 4.608 4.340 -0.001 0.000 0.268 542 L C 1.409 178.285 176.870 0.010 0.000 1.215 542 L CA -0.322 54.526 54.840 0.012 0.000 0.823 542 L CB -0.215 41.854 42.059 0.017 0.000 1.099 542 L HN 0.592 nan 8.230 nan 0.000 0.483 543 G N 0.726 109.531 108.800 0.009 0.000 2.594 543 G HA2 0.234 4.194 3.960 -0.001 0.000 0.243 543 G HA3 0.234 4.194 3.960 -0.001 0.000 0.243 543 G C 0.092 174.998 174.900 0.009 0.000 1.229 543 G CA -0.400 44.705 45.100 0.008 0.000 0.843 543 G HN 0.717 nan 8.290 nan 0.000 0.578 544 S N -0.340 115.365 115.700 0.009 0.000 2.576 544 S HA 0.359 4.829 4.470 -0.001 0.000 0.276 544 S C -0.305 174.301 174.600 0.010 0.000 1.339 544 S CA -0.594 57.612 58.200 0.009 0.000 1.039 544 S CB 1.490 64.695 63.200 0.009 0.000 0.902 544 S HN 0.723 nan 8.310 nan 0.000 0.516 545 L N 3.003 124.233 121.223 0.012 0.000 2.325 545 L HA 0.592 4.932 4.340 -0.001 0.000 0.281 545 L C 0.154 177.033 176.870 0.015 0.000 1.004 545 L CA 0.012 54.860 54.840 0.013 0.000 0.823 545 L CB 1.652 43.720 42.059 0.015 0.000 1.236 545 L HN 1.072 nan 8.230 nan 0.000 0.415 546 T N 1.458 116.020 114.554 0.014 0.000 2.936 546 T HA 0.680 5.029 4.350 -0.001 0.000 0.282 546 T C 1.139 175.848 174.700 0.016 0.000 1.003 546 T CA -0.184 61.925 62.100 0.015 0.000 1.005 546 T CB 1.529 70.404 68.868 0.012 0.000 1.097 546 T HN 0.664 nan 8.240 nan 0.000 0.532 547 A N 1.093 123.924 122.820 0.017 0.000 1.933 547 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 547 A C 2.520 180.112 177.584 0.013 0.000 1.175 547 A CA 1.911 53.958 52.037 0.017 0.000 0.628 547 A CB -1.424 17.587 19.000 0.017 0.000 0.814 547 A HN 0.800 nan 8.150 nan 0.000 0.444 548 S N -0.578 115.128 115.700 0.011 0.000 2.368 548 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 548 S C 2.013 176.618 174.600 0.008 0.000 1.029 548 S CA 1.649 59.854 58.200 0.008 0.000 0.988 548 S CB -0.367 62.837 63.200 0.007 0.000 0.838 548 S HN 0.571 nan 8.310 nan 0.000 0.462 549 M N 0.477 120.082 119.600 0.009 0.000 2.086 549 M HA -0.099 4.380 4.480 -0.001 0.000 0.261 549 M C 2.191 178.496 176.300 0.008 0.000 1.067 549 M CA 1.251 56.556 55.300 0.008 0.000 1.116 549 M CB -0.418 32.187 32.600 0.008 0.000 1.348 549 M HN 0.257 nan 8.290 nan 0.000 0.407 550 L N 0.518 121.747 121.223 0.010 0.000 2.046 550 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 550 L C 2.478 179.354 176.870 0.010 0.000 1.077 550 L CA 2.076 56.923 54.840 0.011 0.000 0.747 550 L CB -0.773 41.295 42.059 0.014 0.000 0.896 550 L HN 0.224 nan 8.230 nan 0.000 0.432 551 A N -1.270 121.556 122.820 0.009 0.000 2.070 551 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 551 A C 2.344 179.932 177.584 0.006 0.000 1.159 551 A CA 1.527 53.569 52.037 0.008 0.000 0.656 551 A CB -0.893 18.112 19.000 0.007 0.000 0.800 551 A HN 0.648 nan 8.150 nan 0.000 0.453 552 S N -1.052 114.652 115.700 0.006 0.000 2.558 552 S HA 0.538 5.008 4.470 -0.001 0.000 0.217 552 S C 0.781 175.383 174.600 0.004 0.000 0.975 552 S CA 0.317 58.520 58.200 0.005 0.000 0.912 552 S CB -0.373 62.830 63.200 0.004 0.000 0.776 552 S HN 0.808 nan 8.310 nan 0.000 0.526 553 A N 2.146 124.969 122.820 0.005 0.000 2.294 553 A HA 0.790 5.109 4.320 -0.001 0.000 0.330 553 A C -2.717 174.870 177.584 0.004 0.000 1.133 553 A CA -2.178 49.861 52.037 0.004 0.000 0.836 553 A CB 0.095 19.097 19.000 0.004 0.000 1.190 553 A HN 0.269 nan 8.150 nan 0.000 0.492 554 P HA 0.128 nan 4.420 nan 0.000 0.269 554 P C -1.990 175.312 177.300 0.003 0.000 1.217 554 P CA -0.846 62.255 63.100 0.003 0.000 0.783 554 P CB 0.026 31.727 31.700 0.001 0.000 0.898 555 P HA -0.208 nan 4.420 nan 0.000 0.216 555 P C 1.559 178.862 177.300 0.005 0.000 1.153 555 P CA 1.309 64.412 63.100 0.005 0.000 0.848 555 P CB -0.233 31.470 31.700 0.004 0.000 0.787 556 Q N 0.784 120.586 119.800 0.003 0.000 2.096 556 Q HA -0.256 4.084 4.340 -0.001 0.000 0.204 556 Q C 2.005 178.006 176.000 0.002 0.000 0.982 556 Q CA 2.052 57.856 55.803 0.002 0.000 0.850 556 Q CB -0.602 28.136 28.738 -0.000 0.000 0.901 556 Q HN 0.147 nan 8.270 nan 0.000 0.422 557 E N 0.481 120.682 120.200 0.002 0.000 2.106 557 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 557 E C 2.073 178.676 176.600 0.004 0.000 0.984 557 E CA 1.485 57.886 56.400 0.002 0.000 0.806 557 E CB -0.061 29.640 29.700 0.001 0.000 0.750 557 E HN 0.492 nan 8.360 nan 0.000 0.458 558 Q N -0.148 119.656 119.800 0.006 0.000 2.084 558 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 558 Q C 1.986 177.993 176.000 0.012 0.000 0.978 558 Q CA 1.319 57.128 55.803 0.010 0.000 0.844 558 Q CB -0.072 28.672 28.738 0.010 0.000 0.898 558 Q HN 0.083 nan 8.270 nan 0.000 0.426 559 K N 0.678 121.085 120.400 0.011 0.000 2.097 559 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 559 K C 1.989 178.597 176.600 0.013 0.000 1.049 559 K CA 1.167 57.462 56.287 0.013 0.000 0.933 559 K CB -0.190 32.317 32.500 0.012 0.000 0.717 559 K HN 0.137 nan 8.250 nan 0.000 0.442 560 Q N 0.644 120.448 119.800 0.006 0.000 2.079 560 Q HA 0.035 4.374 4.340 -0.001 0.000 0.200 560 Q C 2.074 178.078 176.000 0.006 0.000 0.974 560 Q CA 1.439 57.243 55.803 0.001 0.000 0.840 560 Q CB -0.057 28.678 28.738 -0.005 0.000 0.898 560 Q HN 0.248 nan 8.270 nan 0.000 0.430 561 M N -0.712 118.894 119.600 0.009 0.000 2.108 561 M HA -0.194 4.286 4.480 -0.001 0.000 0.261 561 M C 1.930 178.242 176.300 0.020 0.000 1.066 561 M CA 1.418 56.726 55.300 0.012 0.000 1.107 561 M CB -0.299 32.308 32.600 0.012 0.000 1.356 561 M HN 0.219 nan 8.290 nan 0.000 0.406 562 L N -0.814 120.422 121.223 0.023 0.000 2.072 562 L HA -0.060 4.280 4.340 -0.001 0.000 0.205 562 L C 2.738 179.634 176.870 0.043 0.000 1.079 562 L CA 1.235 56.093 54.840 0.030 0.000 0.752 562 L CB -1.220 40.856 42.059 0.029 0.000 0.906 562 L HN 0.398 nan 8.230 nan 0.000 0.436 563 G N -0.432 108.394 108.800 0.043 0.000 2.440 563 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 563 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 563 G C 1.438 176.389 174.900 0.084 0.000 1.154 563 G CA 0.450 45.589 45.100 0.065 0.000 0.767 563 G HN 0.278 nan 8.290 nan 0.000 0.552 564 E N 0.470 120.697 120.200 0.046 0.000 2.204 564 E HA -0.066 4.284 4.350 -0.001 0.000 0.195 564 E C 2.630 179.278 176.600 0.080 0.000 0.990 564 E CA 0.624 57.051 56.400 0.044 0.000 0.821 564 E CB -0.119 29.589 29.700 0.013 0.000 0.750 564 E HN 0.454 nan 8.360 nan 0.000 0.477 565 R N -0.222 120.318 120.500 0.068 0.000 2.156 565 R HA 0.162 4.502 4.340 -0.001 0.000 0.207 565 R C 2.546 178.888 176.300 0.070 0.000 1.040 565 R CA 0.190 56.326 56.100 0.060 0.000 1.013 565 R CB -0.023 30.299 30.300 0.037 0.000 0.931 565 R HN 0.079 nan 8.270 nan 0.000 0.465 566 L N -0.288 120.983 121.223 0.081 0.000 2.072 566 L HA -0.103 4.236 4.340 -0.001 0.000 0.205 566 L C 2.167 179.092 176.870 0.090 0.000 1.079 566 L CA 1.111 55.993 54.840 0.069 0.000 0.752 566 L CB -0.370 41.729 42.059 0.066 0.000 0.906 566 L HN 0.102 nan 8.230 nan 0.000 0.436 567 F N 1.724 121.678 119.950 0.007 0.000 2.065 567 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 567 F C -0.495 175.311 175.800 0.010 0.000 1.112 567 F CA 1.766 59.772 58.000 0.010 0.000 1.212 567 F CB -1.302 37.702 39.000 0.008 0.000 0.975 567 F HN 0.042 nan 8.300 nan 0.000 0.476 568 P HA -0.157 nan 4.420 nan 0.000 0.218 568 P C 1.928 179.199 177.300 -0.049 0.000 1.149 568 P CA 1.638 64.782 63.100 0.073 0.000 0.817 568 P CB -0.127 31.642 31.700 0.115 0.000 0.785 569 L N -1.555 119.648 121.223 -0.034 0.000 2.072 569 L HA -0.093 4.246 4.340 -0.001 0.000 0.205 569 L C 2.400 179.220 176.870 -0.084 0.000 1.079 569 L CA 1.228 56.040 54.840 -0.047 0.000 0.752 569 L CB -0.712 41.333 42.059 -0.024 0.000 0.906 569 L HN -0.092 nan 8.230 nan 0.000 0.436 570 I N -0.574 119.925 120.570 -0.119 0.000 2.353 570 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 570 I C 2.684 178.687 176.117 -0.189 0.000 1.119 570 I CA 1.051 62.278 61.300 -0.123 0.000 1.417 570 I CB -0.261 37.663 38.000 -0.127 0.000 1.078 570 I HN 0.354 nan 8.210 nan 0.000 0.421 571 Q N 1.254 120.833 119.800 -0.368 0.000 2.124 571 Q HA -0.230 4.110 4.340 -0.001 0.000 0.202 571 Q C 2.313 178.205 176.000 -0.180 0.000 0.977 571 Q CA 1.817 57.399 55.803 -0.368 0.000 0.850 571 Q CB -0.061 28.355 28.738 -0.537 0.000 0.901 571 Q HN 0.560 nan 8.270 nan 0.000 0.429 572 A N 0.350 123.087 122.820 -0.140 0.000 1.972 572 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 572 A C 1.964 179.469 177.584 -0.131 0.000 1.169 572 A CA 1.448 53.423 52.037 -0.103 0.000 0.635 572 A CB -0.375 18.580 19.000 -0.074 0.000 0.810 572 A HN 0.446 nan 8.150 nan 0.000 0.446 573 M N -1.557 117.953 119.600 -0.150 0.000 2.160 573 M HA 0.028 4.508 4.480 -0.001 0.000 0.264 573 M C 0.104 176.104 176.300 -0.502 0.000 1.073 573 M CA 0.998 56.137 55.300 -0.269 0.000 1.142 573 M CB 0.001 32.512 32.600 -0.148 0.000 1.358 573 M HN 0.318 nan 8.290 nan 0.000 0.422 574 H N -0.895 118.120 119.070 -0.091 0.000 2.607 574 H HA 0.240 4.798 4.556 0.003 0.000 0.248 574 H C -2.106 173.162 175.328 -0.100 0.000 1.355 574 H CA -1.391 54.608 56.048 -0.080 0.000 1.524 574 H CB 0.793 30.512 29.762 -0.072 0.000 1.563 574 H HN -0.024 nan 8.280 nan 0.000 0.509 575 P HA -0.124 nan 4.420 nan 0.000 0.215 575 P C 1.478 178.777 177.300 -0.002 0.000 1.153 575 P CA 1.423 64.503 63.100 -0.034 0.000 0.853 575 P CB 0.454 32.139 31.700 -0.024 0.000 0.788 576 T N -0.764 113.805 114.554 0.026 0.000 2.894 576 T HA 0.057 4.407 4.350 -0.001 0.000 0.258 576 T C 1.555 176.274 174.700 0.033 0.000 1.043 576 T CA 0.811 62.931 62.100 0.033 0.000 1.141 576 T CB -0.633 68.254 68.868 0.033 0.000 0.873 576 T HN 0.050 nan 8.240 nan 0.000 0.449 577 L N 1.010 122.251 121.223 0.030 0.000 2.599 577 L HA 0.233 4.573 4.340 -0.001 0.000 0.230 577 L C 2.741 179.606 176.870 -0.008 0.000 1.141 577 L CA -0.070 54.773 54.840 0.004 0.000 0.877 577 L CB -0.553 41.482 42.059 -0.041 0.000 1.009 577 L HN 0.221 nan 8.230 nan 0.000 0.447 578 A N 0.914 123.711 122.820 -0.039 0.000 1.903 578 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 578 A C 2.392 179.976 177.584 -0.000 0.000 1.191 578 A CA 2.106 54.041 52.037 -0.169 0.000 0.638 578 A CB -1.133 17.556 19.000 -0.518 0.000 0.823 578 A HN 0.438 nan 8.150 nan 0.000 0.451 579 G N -0.736 108.186 108.800 0.203 0.000 2.418 579 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 579 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 579 G C 1.700 176.686 174.900 0.143 0.000 1.158 579 G CA 1.105 46.384 45.100 0.298 0.000 0.771 579 G HN 0.589 nan 8.290 nan 0.000 0.545 580 K N -0.098 120.348 120.400 0.077 0.000 2.025 580 K HA 0.063 4.383 4.320 -0.001 0.000 0.207 580 K C 2.470 179.084 176.600 0.023 0.000 1.049 580 K CA 0.942 57.252 56.287 0.039 0.000 0.933 580 K CB -0.250 32.258 32.500 0.015 0.000 0.714 580 K HN 0.313 nan 8.250 nan 0.000 0.438 581 I N 0.991 121.562 120.570 0.003 0.000 2.163 581 I HA -0.289 3.881 4.170 -0.001 0.000 0.243 581 I C 2.239 178.364 176.117 0.014 0.000 1.085 581 I CA 1.385 62.674 61.300 -0.017 0.000 1.347 581 I CB -0.584 37.383 38.000 -0.055 0.000 1.044 581 I HN 0.190 nan 8.210 nan 0.000 0.408 582 T N 0.463 115.047 114.554 0.050 0.000 2.746 582 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 582 T C 1.940 176.685 174.700 0.076 0.000 1.039 582 T CA 1.528 63.682 62.100 0.089 0.000 1.142 582 T CB -0.800 68.196 68.868 0.214 0.000 0.866 582 T HN 0.594 nan 8.240 nan 0.000 0.444 583 G N 1.074 109.918 108.800 0.075 0.000 2.422 583 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 583 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 583 G C 1.564 176.482 174.900 0.031 0.000 1.146 583 G CA 0.695 45.825 45.100 0.050 0.000 0.769 583 G HN 0.410 nan 8.290 nan 0.000 0.547 584 M N -0.403 119.212 119.600 0.024 0.000 2.086 584 M HA 0.032 4.512 4.480 -0.001 0.000 0.261 584 M C 2.339 178.647 176.300 0.013 0.000 1.067 584 M CA 0.932 56.239 55.300 0.012 0.000 1.116 584 M CB -0.325 32.275 32.600 0.001 0.000 1.348 584 M HN 0.117 nan 8.290 nan 0.000 0.407 585 L N 0.102 121.335 121.223 0.016 0.000 2.201 585 L HA -0.107 4.233 4.340 -0.001 0.000 0.212 585 L C 2.037 178.921 176.870 0.023 0.000 1.105 585 L CA 1.494 56.345 54.840 0.017 0.000 0.775 585 L CB -0.804 41.265 42.059 0.017 0.000 0.913 585 L HN 0.304 nan 8.230 nan 0.000 0.440 586 L N -0.727 120.512 121.223 0.028 0.000 2.551 586 L HA -0.098 4.242 4.340 -0.001 0.000 0.228 586 L C 1.989 178.871 176.870 0.020 0.000 1.153 586 L CA 0.280 55.136 54.840 0.027 0.000 0.851 586 L CB -0.381 41.696 42.059 0.030 0.000 0.959 586 L HN 0.269 nan 8.230 nan 0.000 0.451 587 E N 0.295 120.506 120.200 0.017 0.000 2.358 587 E HA 0.057 4.407 4.350 -0.001 0.000 0.195 587 E C 0.874 177.483 176.600 0.014 0.000 1.010 587 E CA 0.324 56.732 56.400 0.014 0.000 0.856 587 E CB 0.168 29.874 29.700 0.011 0.000 0.795 587 E HN 0.465 nan 8.360 nan 0.000 0.504 588 I N 2.068 122.648 120.570 0.017 0.000 2.779 588 I HA -0.068 4.102 4.170 -0.001 0.000 0.285 588 I C 0.741 176.870 176.117 0.020 0.000 1.134 588 I CA -0.453 60.858 61.300 0.018 0.000 1.398 588 I CB 0.397 38.410 38.000 0.022 0.000 1.404 588 I HN -0.107 nan 8.210 nan 0.000 0.587 589 D N 4.184 124.595 120.400 0.019 0.000 2.525 589 D HA -0.101 4.539 4.640 -0.001 0.000 0.235 589 D C 0.956 177.271 176.300 0.024 0.000 1.137 589 D CA 0.136 54.148 54.000 0.019 0.000 0.868 589 D CB 0.636 41.446 40.800 0.016 0.000 1.180 589 D HN 0.364 nan 8.370 nan 0.000 0.465 590 N N 1.901 120.614 118.700 0.022 0.000 2.223 590 N HA -0.135 4.605 4.740 -0.001 0.000 0.185 590 N C 1.452 176.981 175.510 0.032 0.000 1.016 590 N CA 0.738 53.803 53.050 0.025 0.000 0.863 590 N CB -0.153 38.346 38.487 0.020 0.000 0.983 590 N HN 0.330 nan 8.380 nan 0.000 0.429 591 S N 0.531 116.249 115.700 0.030 0.000 2.406 591 S HA -0.110 4.359 4.470 -0.001 0.000 0.228 591 S C 1.827 176.464 174.600 0.063 0.000 1.020 591 S CA 0.826 59.047 58.200 0.036 0.000 0.965 591 S CB -0.030 63.181 63.200 0.019 0.000 0.798 591 S HN 0.381 nan 8.310 nan 0.000 0.488 592 E N 1.910 122.146 120.200 0.060 0.000 2.072 592 E HA -0.026 4.324 4.350 -0.001 0.000 0.191 592 E C 1.825 178.488 176.600 0.105 0.000 0.985 592 E CA 0.987 57.446 56.400 0.098 0.000 0.801 592 E CB -0.505 29.236 29.700 0.068 0.000 0.750 592 E HN 0.443 nan 8.360 nan 0.000 0.452 593 L N -0.091 121.170 121.223 0.063 0.000 2.012 593 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 593 L C 2.457 179.353 176.870 0.044 0.000 1.073 593 L CA 0.961 55.828 54.840 0.045 0.000 0.748 593 L CB -0.573 41.506 42.059 0.035 0.000 0.891 593 L HN 0.267 nan 8.230 nan 0.000 0.431 594 L N -0.325 120.931 121.223 0.056 0.000 2.042 594 L HA -0.278 4.062 4.340 -0.001 0.000 0.210 594 L C 2.606 179.520 176.870 0.074 0.000 1.076 594 L CA 2.006 56.879 54.840 0.054 0.000 0.749 594 L CB -0.790 41.301 42.059 0.054 0.000 0.893 594 L HN 0.289 nan 8.230 nan 0.000 0.432 595 H N -1.052 118.023 119.070 0.008 0.000 2.352 595 H HA -0.192 4.361 4.556 -0.004 0.000 0.299 595 H C 2.093 177.426 175.328 0.007 0.000 1.097 595 H CA 2.438 58.490 56.048 0.007 0.000 1.311 595 H CB -0.133 29.633 29.762 0.006 0.000 1.377 595 H HN 0.355 nan 8.280 nan 0.000 0.504 596 M N -0.545 118.990 119.600 -0.109 0.000 2.159 596 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 596 M C 2.210 178.436 176.300 -0.122 0.000 1.063 596 M CA 1.267 56.474 55.300 -0.155 0.000 1.110 596 M CB -0.085 32.488 32.600 -0.046 0.000 1.374 596 M HN 0.268 nan 8.290 nan 0.000 0.411 597 L N -0.498 120.688 121.223 -0.063 0.000 2.275 597 L HA -0.176 4.164 4.340 -0.001 0.000 0.215 597 L C 1.828 178.667 176.870 -0.052 0.000 1.119 597 L CA 1.118 55.935 54.840 -0.039 0.000 0.790 597 L CB -0.367 41.688 42.059 -0.007 0.000 0.919 597 L HN 0.348 nan 8.230 nan 0.000 0.443 598 E N -1.597 118.557 120.200 -0.078 0.000 2.400 598 E HA 0.004 4.353 4.350 -0.001 0.000 0.195 598 E C 0.574 177.113 176.600 -0.103 0.000 1.012 598 E CA -0.003 56.361 56.400 -0.060 0.000 0.875 598 E CB 0.541 30.239 29.700 -0.004 0.000 0.859 598 E HN 0.062 nan 8.360 nan 0.000 0.498 599 S N 0.726 116.303 115.700 -0.204 0.000 2.653 599 S HA 0.238 4.708 4.470 -0.001 0.000 0.272 599 S C -2.275 172.237 174.600 -0.146 0.000 1.221 599 S CA -1.893 56.187 58.200 -0.200 0.000 1.149 599 S CB 0.814 63.785 63.200 -0.381 0.000 1.029 599 S HN -0.202 nan 8.310 nan 0.000 0.481 600 P HA -0.149 nan 4.420 nan 0.000 0.217 600 P C 1.255 178.525 177.300 -0.051 0.000 1.148 600 P CA 0.924 63.990 63.100 -0.058 0.000 0.828 600 P CB 0.218 31.895 31.700 -0.039 0.000 0.783 601 E N -0.630 119.541 120.200 -0.048 0.000 2.077 601 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 601 E C 2.110 178.690 176.600 -0.033 0.000 0.989 601 E CA 1.361 57.744 56.400 -0.029 0.000 0.800 601 E CB -0.435 29.256 29.700 -0.015 0.000 0.746 601 E HN 0.067 nan 8.360 nan 0.000 0.452 602 S N 0.027 115.685 115.700 -0.069 0.000 2.356 602 S HA -0.161 4.308 4.470 -0.001 0.000 0.223 602 S C 2.014 176.584 174.600 -0.049 0.000 1.032 602 S CA 1.127 59.288 58.200 -0.065 0.000 1.005 602 S CB -0.387 62.703 63.200 -0.182 0.000 0.867 602 S HN 0.369 nan 8.310 nan 0.000 0.449 603 L N 1.966 123.148 121.223 -0.069 0.000 2.012 603 L HA 0.010 4.350 4.340 -0.001 0.000 0.210 603 L C 2.470 179.330 176.870 -0.017 0.000 1.073 603 L CA 2.025 56.841 54.840 -0.039 0.000 0.748 603 L CB -0.915 41.118 42.059 -0.043 0.000 0.891 603 L HN 0.276 nan 8.230 nan 0.000 0.431 604 R N -1.061 119.430 120.500 -0.015 0.000 2.083 604 R HA -0.153 4.187 4.340 -0.001 0.000 0.237 604 R C 2.336 178.641 176.300 0.009 0.000 1.137 604 R CA 1.765 57.867 56.100 0.002 0.000 0.951 604 R CB -0.290 30.009 30.300 -0.002 0.000 0.851 604 R HN 0.454 nan 8.270 nan 0.000 0.434 605 S N 0.384 116.085 115.700 0.003 0.000 2.368 605 S HA -0.109 4.361 4.470 -0.001 0.000 0.225 605 S C 1.669 176.272 174.600 0.005 0.000 1.030 605 S CA 1.113 59.317 58.200 0.007 0.000 0.999 605 S CB -0.068 63.138 63.200 0.010 0.000 0.844 605 S HN 0.225 nan 8.310 nan 0.000 0.459 606 K N 1.117 121.519 120.400 0.003 0.000 2.057 606 K HA 0.069 4.389 4.320 -0.001 0.000 0.206 606 K C 2.163 178.758 176.600 -0.008 0.000 1.050 606 K CA 0.712 56.999 56.287 0.001 0.000 0.935 606 K CB -1.073 31.429 32.500 0.004 0.000 0.715 606 K HN 0.260 nan 8.250 nan 0.000 0.439 607 V N 2.414 122.325 119.914 -0.005 0.000 2.332 607 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 607 V C 1.769 177.839 176.094 -0.039 0.000 1.055 607 V CA 2.010 64.302 62.300 -0.014 0.000 1.038 607 V CB -0.453 31.388 31.823 0.030 0.000 0.651 607 V HN 0.246 nan 8.190 nan 0.000 0.450 608 D N -0.255 120.140 120.400 -0.008 0.000 2.144 608 D HA -0.162 4.478 4.640 -0.001 0.000 0.199 608 D C 2.227 178.509 176.300 -0.031 0.000 0.984 608 D CA 1.277 55.269 54.000 -0.013 0.000 0.834 608 D CB -0.158 40.650 40.800 0.012 0.000 0.955 608 D HN 0.591 nan 8.370 nan 0.000 0.465 609 E N 0.577 120.764 120.200 -0.022 0.000 2.072 609 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 609 E C 2.116 178.696 176.600 -0.034 0.000 0.985 609 E CA 0.980 57.367 56.400 -0.021 0.000 0.801 609 E CB -0.034 29.660 29.700 -0.010 0.000 0.750 609 E HN 0.192 nan 8.360 nan 0.000 0.452 610 A N 0.981 123.774 122.820 -0.045 0.000 1.902 610 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 610 A C 2.512 180.045 177.584 -0.085 0.000 1.181 610 A CA 1.131 53.134 52.037 -0.056 0.000 0.623 610 A CB -0.681 18.284 19.000 -0.057 0.000 0.818 610 A HN 0.118 nan 8.150 nan 0.000 0.443 611 V N 0.003 119.837 119.914 -0.132 0.000 2.407 611 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 611 V C 3.048 179.086 176.094 -0.093 0.000 1.055 611 V CA 1.887 64.084 62.300 -0.171 0.000 1.049 611 V CB -1.280 30.372 31.823 -0.284 0.000 0.662 611 V HN 0.621 nan 8.190 nan 0.000 0.455 612 A N -0.416 122.367 122.820 -0.063 0.000 1.908 612 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 612 A C 2.410 179.975 177.584 -0.032 0.000 1.181 612 A CA 2.241 54.256 52.037 -0.037 0.000 0.627 612 A CB -0.681 18.305 19.000 -0.025 0.000 0.818 612 A HN 0.342 nan 8.150 nan 0.000 0.445 613 V N -0.274 119.620 119.914 -0.034 0.000 2.453 613 V HA -0.159 3.960 4.120 -0.001 0.000 0.247 613 V C 2.456 178.534 176.094 -0.028 0.000 1.048 613 V CA 1.700 63.985 62.300 -0.026 0.000 1.049 613 V CB -0.462 31.347 31.823 -0.022 0.000 0.672 613 V HN 0.566 nan 8.190 nan 0.000 0.457 614 L N -0.859 120.340 121.223 -0.040 0.000 2.217 614 L HA -0.120 4.219 4.340 -0.001 0.000 0.211 614 L C 2.375 179.226 176.870 -0.032 0.000 1.107 614 L CA 1.225 56.042 54.840 -0.038 0.000 0.783 614 L CB -0.349 41.677 42.059 -0.055 0.000 0.919 614 L HN 0.340 nan 8.230 nan 0.000 0.442 615 Q N -0.181 119.598 119.800 -0.035 0.000 2.424 615 Q HA 0.146 4.486 4.340 -0.001 0.000 0.204 615 Q C 1.040 177.030 176.000 -0.016 0.000 0.933 615 Q CA 0.046 55.834 55.803 -0.025 0.000 0.929 615 Q CB 0.321 29.043 28.738 -0.026 0.000 1.037 615 Q HN 0.482 nan 8.270 nan 0.000 0.511 616 A N 0.000 122.811 122.820 -0.016 0.000 0.000 616 A HA 0.000 4.320 4.320 -0.001 0.000 0.000 616 A CA 0.000 52.031 52.037 -0.011 0.000 0.000 616 A CB 0.000 18.994 19.000 -0.010 0.000 0.000 616 A HN 0.000 nan 8.150 nan 0.000 0.000