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 3pkn_1_A DATA FIRST_RESID 544 DATA SEQUENCE PLTASMLASA PPQEQKQMLG ERLFPLIQAM HPTLAGKITG MLLEIDNSEL DATA SEQUENCE LHMLESPESL RSKVDEAVAV LQAHQAKEA 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 0.216 544 P C 0.000 177.305 177.300 0.008 0.000 1.155 544 P CA 0.000 63.103 63.100 0.005 0.000 0.800 544 P CB 0.000 31.702 31.700 0.003 0.000 0.726 545 L N 1.860 123.089 121.223 0.009 0.000 2.290 545 L HA 0.546 4.885 4.340 -0.001 0.000 0.284 545 L C 0.736 177.614 176.870 0.013 0.000 1.078 545 L CA 0.112 54.959 54.840 0.012 0.000 0.815 545 L CB 1.201 43.269 42.059 0.014 0.000 1.162 545 L HN 0.741 nan 8.230 nan 0.000 0.435 546 T N 0.014 114.576 114.554 0.014 0.000 2.940 546 T HA 0.506 4.855 4.350 -0.001 0.000 0.288 546 T C 0.974 175.684 174.700 0.016 0.000 1.045 546 T CA -0.143 61.967 62.100 0.016 0.000 1.018 546 T CB 1.834 70.710 68.868 0.013 0.000 1.151 546 T HN 0.542 nan 8.240 nan 0.000 0.529 547 A N 1.140 123.970 122.820 0.018 0.000 1.908 547 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 547 A C 2.529 180.120 177.584 0.012 0.000 1.181 547 A CA 2.157 54.203 52.037 0.016 0.000 0.627 547 A CB -1.507 17.502 19.000 0.016 0.000 0.818 547 A HN 0.805 nan 8.150 nan 0.000 0.445 548 S N -0.691 115.015 115.700 0.011 0.000 2.368 548 S HA -0.130 4.340 4.470 -0.001 0.000 0.224 548 S C 2.028 176.633 174.600 0.008 0.000 1.029 548 S CA 1.700 59.905 58.200 0.008 0.000 0.988 548 S CB -0.370 62.834 63.200 0.008 0.000 0.838 548 S HN 0.580 nan 8.310 nan 0.000 0.462 549 M N 0.709 120.314 119.600 0.009 0.000 2.117 549 M HA -0.063 4.416 4.480 -0.001 0.000 0.262 549 M C 2.132 178.437 176.300 0.008 0.000 1.065 549 M CA 1.312 56.617 55.300 0.008 0.000 1.114 549 M CB -0.402 32.204 32.600 0.009 0.000 1.361 549 M HN 0.267 nan 8.290 nan 0.000 0.408 550 L N -0.237 120.992 121.223 0.010 0.000 2.083 550 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 550 L C 2.550 179.425 176.870 0.008 0.000 1.083 550 L CA 1.443 56.288 54.840 0.010 0.000 0.752 550 L CB -0.518 41.549 42.059 0.012 0.000 0.899 550 L HN 0.297 nan 8.230 nan 0.000 0.433 551 A N -0.790 122.035 122.820 0.007 0.000 2.066 551 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 551 A C 2.410 179.996 177.584 0.005 0.000 1.157 551 A CA 1.422 53.463 52.037 0.006 0.000 0.670 551 A CB -0.406 18.597 19.000 0.006 0.000 0.804 551 A HN 0.588 nan 8.150 nan 0.000 0.453 552 S N 0.086 115.789 115.700 0.005 0.000 2.428 552 S HA 0.341 4.810 4.470 -0.001 0.000 0.230 552 S C 1.119 175.721 174.600 0.003 0.000 1.014 552 S CA 0.554 58.756 58.200 0.004 0.000 0.957 552 S CB -0.625 62.578 63.200 0.004 0.000 0.784 552 S HN 0.885 nan 8.310 nan 0.000 0.499 553 A N 2.800 125.622 122.820 0.004 0.000 2.386 553 A HA 0.582 4.902 4.320 -0.001 0.000 0.248 553 A C -2.472 175.114 177.584 0.002 0.000 1.082 553 A CA -1.528 50.511 52.037 0.003 0.000 0.789 553 A CB -0.474 18.528 19.000 0.004 0.000 1.025 553 A HN 0.349 nan 8.150 nan 0.000 0.490 554 P HA 0.133 nan 4.420 nan 0.000 0.265 554 P C -2.024 175.277 177.300 0.001 0.000 1.193 554 P CA -0.914 62.187 63.100 0.001 0.000 0.765 554 P CB 0.137 31.837 31.700 -0.000 0.000 0.823 555 P HA -0.208 nan 4.420 nan 0.000 0.218 555 P C 1.372 178.672 177.300 0.001 0.000 1.148 555 P CA 1.402 64.502 63.100 0.001 0.000 0.822 555 P CB -0.276 31.424 31.700 0.001 0.000 0.784 556 Q N -0.235 119.565 119.800 -0.000 0.000 2.515 556 Q HA -0.101 4.239 4.340 -0.001 0.000 0.212 556 Q C 0.867 176.865 176.000 -0.002 0.000 0.970 556 Q CA 1.421 57.224 55.803 -0.002 0.000 0.941 556 Q CB -0.377 28.360 28.738 -0.002 0.000 0.998 556 Q HN 0.236 nan 8.270 nan 0.000 0.518 557 E N 0.286 120.486 120.200 -0.001 0.000 2.511 557 E HA 0.090 4.440 4.350 -0.001 0.000 0.209 557 E C 1.495 178.095 176.600 0.001 0.000 0.986 557 E CA 0.075 56.474 56.400 -0.002 0.000 0.974 557 E CB 0.492 30.191 29.700 -0.001 0.000 1.030 557 E HN 0.399 nan 8.360 nan 0.000 0.490 558 Q N 0.343 120.144 119.800 0.002 0.000 2.119 558 Q HA -0.109 4.231 4.340 -0.001 0.000 0.201 558 Q C 1.504 177.508 176.000 0.007 0.000 0.972 558 Q CA 0.919 56.725 55.803 0.005 0.000 0.847 558 Q CB 0.097 28.839 28.738 0.006 0.000 0.903 558 Q HN -0.005 nan 8.270 nan 0.000 0.433 559 K N 0.717 121.121 120.400 0.005 0.000 2.097 559 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 559 K C 2.031 178.635 176.600 0.007 0.000 1.049 559 K CA 1.092 57.384 56.287 0.007 0.000 0.933 559 K CB -0.106 32.397 32.500 0.004 0.000 0.717 559 K HN 0.374 nan 8.250 nan 0.000 0.442 560 Q N 0.232 120.032 119.800 0.001 0.000 2.123 560 Q HA -0.021 4.319 4.340 -0.001 0.000 0.199 560 Q C 2.131 178.133 176.000 0.003 0.000 0.966 560 Q CA 0.978 56.779 55.803 -0.003 0.000 0.845 560 Q CB -0.526 28.205 28.738 -0.011 0.000 0.907 560 Q HN 0.348 nan 8.270 nan 0.000 0.439 561 M N 0.499 120.103 119.600 0.006 0.000 2.108 561 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 561 M C 2.304 178.615 176.300 0.019 0.000 1.066 561 M CA 1.382 56.689 55.300 0.011 0.000 1.107 561 M CB -0.387 32.219 32.600 0.010 0.000 1.356 561 M HN 0.122 nan 8.290 nan 0.000 0.406 562 L N -0.546 120.689 121.223 0.020 0.000 2.027 562 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 562 L C 2.731 179.625 176.870 0.040 0.000 1.074 562 L CA 1.366 56.222 54.840 0.028 0.000 0.745 562 L CB -1.176 40.898 42.059 0.026 0.000 0.898 562 L HN 0.396 nan 8.230 nan 0.000 0.433 563 G N -0.918 107.905 108.800 0.037 0.000 2.432 563 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.219 563 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.219 563 G C 1.466 176.412 174.900 0.076 0.000 1.135 563 G CA 0.270 45.403 45.100 0.055 0.000 0.767 563 G HN 0.248 nan 8.290 nan 0.000 0.550 564 E N 0.257 120.484 120.200 0.046 0.000 2.204 564 E HA -0.061 4.289 4.350 -0.001 0.000 0.195 564 E C 2.659 179.310 176.600 0.085 0.000 0.990 564 E CA 0.579 57.010 56.400 0.051 0.000 0.821 564 E CB 0.012 29.726 29.700 0.023 0.000 0.750 564 E HN 0.262 nan 8.360 nan 0.000 0.477 565 R N -0.226 120.317 120.500 0.071 0.000 2.175 565 R HA 0.166 4.506 4.340 -0.001 0.000 0.202 565 R C 2.543 178.884 176.300 0.067 0.000 1.018 565 R CA 0.089 56.225 56.100 0.060 0.000 1.029 565 R CB -0.557 29.765 30.300 0.037 0.000 0.959 565 R HN 0.187 nan 8.270 nan 0.000 0.480 566 L N -0.034 121.237 121.223 0.080 0.000 2.027 566 L HA -0.103 4.236 4.340 -0.001 0.000 0.206 566 L C 2.311 179.240 176.870 0.099 0.000 1.074 566 L CA 1.160 56.044 54.840 0.075 0.000 0.745 566 L CB -0.511 41.594 42.059 0.076 0.000 0.898 566 L HN 0.002 nan 8.230 nan 0.000 0.433 567 F N 1.739 121.694 119.950 0.008 0.000 2.065 567 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 567 F C -0.495 175.312 175.800 0.011 0.000 1.112 567 F CA 1.882 59.889 58.000 0.011 0.000 1.212 567 F CB -1.486 37.519 39.000 0.009 0.000 0.975 567 F HN 0.047 nan 8.300 nan 0.000 0.476 568 P HA -0.169 nan 4.420 nan 0.000 0.218 568 P C 1.988 179.191 177.300 -0.161 0.000 1.148 568 P CA 1.712 64.744 63.100 -0.114 0.000 0.822 568 P CB -0.146 31.568 31.700 0.024 0.000 0.784 569 L N -1.505 119.659 121.223 -0.099 0.000 2.072 569 L HA -0.108 4.231 4.340 -0.001 0.000 0.205 569 L C 2.449 179.252 176.870 -0.111 0.000 1.079 569 L CA 1.298 56.087 54.840 -0.084 0.000 0.752 569 L CB -0.794 41.239 42.059 -0.043 0.000 0.906 569 L HN -0.089 nan 8.230 nan 0.000 0.436 570 I N -0.443 120.050 120.570 -0.128 0.000 2.315 570 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 570 I C 2.718 178.730 176.117 -0.176 0.000 1.117 570 I CA 1.201 62.439 61.300 -0.104 0.000 1.404 570 I CB -0.296 37.667 38.000 -0.061 0.000 1.071 570 I HN 0.390 nan 8.210 nan 0.000 0.419 571 Q N 1.180 120.745 119.800 -0.392 0.000 2.124 571 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 571 Q C 2.337 178.209 176.000 -0.214 0.000 0.977 571 Q CA 1.783 57.345 55.803 -0.401 0.000 0.850 571 Q CB -0.058 28.252 28.738 -0.713 0.000 0.901 571 Q HN 0.554 nan 8.270 nan 0.000 0.429 572 A N 0.713 123.424 122.820 -0.182 0.000 1.908 572 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 572 A C 2.016 179.511 177.584 -0.150 0.000 1.181 572 A CA 1.944 53.902 52.037 -0.132 0.000 0.627 572 A CB -0.540 18.397 19.000 -0.105 0.000 0.818 572 A HN 0.488 nan 8.150 nan 0.000 0.445 573 M N -1.686 117.815 119.600 -0.165 0.000 2.156 573 M HA 0.001 4.481 4.480 -0.001 0.000 0.264 573 M C 0.179 176.160 176.300 -0.532 0.000 1.067 573 M CA 1.043 56.172 55.300 -0.284 0.000 1.131 573 M CB -0.043 32.459 32.600 -0.164 0.000 1.368 573 M HN 0.332 nan 8.290 nan 0.000 0.416 574 H N -1.109 117.915 119.070 -0.076 0.000 2.538 574 H HA 0.242 4.798 4.556 -0.000 0.000 0.239 574 H C -2.126 173.159 175.328 -0.070 0.000 1.401 574 H CA -1.394 54.619 56.048 -0.058 0.000 1.499 574 H CB 0.615 30.352 29.762 -0.041 0.000 1.624 574 H HN -0.040 nan 8.280 nan 0.000 0.524 575 P HA -0.151 nan 4.420 nan 0.000 0.216 575 P C 1.444 178.759 177.300 0.025 0.000 1.150 575 P CA 1.587 64.675 63.100 -0.019 0.000 0.843 575 P CB 0.407 32.095 31.700 -0.021 0.000 0.787 576 T N -1.061 113.523 114.554 0.051 0.000 2.852 576 T HA 0.048 4.398 4.350 -0.001 0.000 0.256 576 T C 1.556 176.298 174.700 0.070 0.000 1.038 576 T CA 0.886 63.021 62.100 0.058 0.000 1.141 576 T CB -0.594 68.305 68.868 0.051 0.000 0.869 576 T HN 0.065 nan 8.240 nan 0.000 0.439 577 L N 0.770 122.036 121.223 0.071 0.000 2.607 577 L HA 0.383 4.723 4.340 -0.001 0.000 0.228 577 L C 2.621 179.531 176.870 0.067 0.000 1.123 577 L CA -0.158 54.715 54.840 0.055 0.000 0.890 577 L CB -0.377 41.689 42.059 0.011 0.000 1.103 577 L HN 0.215 nan 8.230 nan 0.000 0.468 578 A N 0.823 123.689 122.820 0.076 0.000 1.927 578 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 578 A C 2.350 180.061 177.584 0.212 0.000 1.185 578 A CA 2.141 54.209 52.037 0.053 0.000 0.639 578 A CB -1.063 17.817 19.000 -0.200 0.000 0.820 578 A HN 0.452 nan 8.150 nan 0.000 0.451 579 G N -0.575 108.413 108.800 0.313 0.000 2.418 579 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 579 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 579 G C 1.639 176.620 174.900 0.135 0.000 1.158 579 G CA 1.536 46.800 45.100 0.273 0.000 0.771 579 G HN 0.554 nan 8.290 nan 0.000 0.545 580 K N 0.701 121.155 120.400 0.091 0.000 2.025 580 K HA 0.105 4.425 4.320 -0.001 0.000 0.207 580 K C 2.400 179.021 176.600 0.035 0.000 1.049 580 K CA 0.881 57.196 56.287 0.047 0.000 0.933 580 K CB -0.574 31.944 32.500 0.030 0.000 0.714 580 K HN 0.369 nan 8.250 nan 0.000 0.438 581 I N 0.483 121.073 120.570 0.032 0.000 2.208 581 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 581 I C 1.864 178.005 176.117 0.040 0.000 1.097 581 I CA 1.701 63.008 61.300 0.011 0.000 1.363 581 I CB -0.557 37.433 38.000 -0.016 0.000 1.051 581 I HN 0.200 nan 8.210 nan 0.000 0.413 582 T N 0.493 115.100 114.554 0.089 0.000 2.720 582 T HA -0.147 4.203 4.350 -0.001 0.000 0.268 582 T C 1.986 176.726 174.700 0.068 0.000 1.037 582 T CA 1.493 63.659 62.100 0.109 0.000 1.144 582 T CB -0.883 68.118 68.868 0.223 0.000 0.864 582 T HN 0.594 nan 8.240 nan 0.000 0.444 583 G N 1.177 110.010 108.800 0.055 0.000 2.442 583 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 583 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 583 G C 1.557 176.464 174.900 0.012 0.000 1.141 583 G CA 0.847 45.962 45.100 0.026 0.000 0.763 583 G HN 0.420 nan 8.290 nan 0.000 0.554 584 M N -0.201 119.404 119.600 0.008 0.000 2.099 584 M HA 0.142 4.622 4.480 -0.001 0.000 0.262 584 M C 2.507 178.808 176.300 0.001 0.000 1.067 584 M CA 0.993 56.290 55.300 -0.006 0.000 1.124 584 M CB -0.297 32.293 32.600 -0.016 0.000 1.353 584 M HN 0.105 nan 8.290 nan 0.000 0.410 585 L N -0.084 121.146 121.223 0.012 0.000 2.217 585 L HA -0.139 4.201 4.340 -0.001 0.000 0.211 585 L C 2.164 179.045 176.870 0.019 0.000 1.107 585 L CA 0.755 55.605 54.840 0.017 0.000 0.783 585 L CB -0.570 41.503 42.059 0.024 0.000 0.919 585 L HN 0.364 nan 8.230 nan 0.000 0.442 586 L N -0.246 120.990 121.223 0.021 0.000 2.450 586 L HA -0.162 4.178 4.340 -0.001 0.000 0.224 586 L C 2.201 179.077 176.870 0.011 0.000 1.149 586 L CA 0.807 55.658 54.840 0.019 0.000 0.816 586 L CB -0.346 41.724 42.059 0.019 0.000 0.932 586 L HN 0.349 nan 8.230 nan 0.000 0.449 587 E N 0.171 120.375 120.200 0.006 0.000 2.347 587 E HA -0.019 4.330 4.350 -0.001 0.000 0.196 587 E C 0.785 177.387 176.600 0.004 0.000 1.008 587 E CA 0.155 56.556 56.400 0.002 0.000 0.852 587 E CB 0.174 29.872 29.700 -0.005 0.000 0.783 587 E HN 0.474 nan 8.360 nan 0.000 0.505 588 I N 2.410 122.986 120.570 0.009 0.000 2.836 588 I HA -0.060 4.110 4.170 -0.001 0.000 0.285 588 I C 0.579 176.704 176.117 0.013 0.000 1.174 588 I CA -0.243 61.063 61.300 0.011 0.000 1.405 588 I CB 0.369 38.380 38.000 0.018 0.000 1.385 588 I HN -0.102 nan 8.210 nan 0.000 0.594 589 D N 4.410 124.817 120.400 0.012 0.000 2.443 589 D HA -0.022 4.618 4.640 -0.001 0.000 0.239 589 D C 0.829 177.139 176.300 0.017 0.000 1.136 589 D CA 0.027 54.034 54.000 0.011 0.000 0.879 589 D CB 0.445 41.249 40.800 0.007 0.000 1.195 589 D HN 0.410 nan 8.370 nan 0.000 0.443 590 N N 0.704 119.414 118.700 0.016 0.000 2.149 590 N HA -0.181 4.558 4.740 -0.001 0.000 0.188 590 N C 1.855 177.382 175.510 0.027 0.000 1.019 590 N CA 1.189 54.251 53.050 0.020 0.000 0.857 590 N CB -0.343 38.154 38.487 0.016 0.000 0.997 590 N HN 0.484 nan 8.380 nan 0.000 0.426 591 S N 0.540 116.254 115.700 0.023 0.000 2.370 591 S HA -0.176 4.294 4.470 -0.001 0.000 0.226 591 S C 1.887 176.517 174.600 0.049 0.000 1.033 591 S CA 1.314 59.531 58.200 0.029 0.000 1.011 591 S CB -0.356 62.852 63.200 0.012 0.000 0.852 591 S HN 0.441 nan 8.310 nan 0.000 0.457 592 E N 0.921 121.147 120.200 0.043 0.000 2.106 592 E HA -0.030 4.319 4.350 -0.001 0.000 0.192 592 E C 2.110 178.767 176.600 0.095 0.000 0.984 592 E CA 0.940 57.380 56.400 0.068 0.000 0.806 592 E CB -0.238 29.487 29.700 0.041 0.000 0.750 592 E HN 0.608 nan 8.360 nan 0.000 0.458 593 L N 0.597 121.857 121.223 0.061 0.000 2.083 593 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 593 L C 2.537 179.438 176.870 0.051 0.000 1.083 593 L CA 0.809 55.680 54.840 0.051 0.000 0.752 593 L CB -0.334 41.747 42.059 0.036 0.000 0.899 593 L HN 0.268 nan 8.230 nan 0.000 0.433 594 L N -1.099 120.159 121.223 0.058 0.000 2.046 594 L HA -0.281 4.059 4.340 -0.001 0.000 0.208 594 L C 2.745 179.657 176.870 0.069 0.000 1.077 594 L CA 1.308 56.180 54.840 0.054 0.000 0.747 594 L CB -0.814 41.276 42.059 0.052 0.000 0.896 594 L HN 0.402 nan 8.230 nan 0.000 0.432 595 H N 0.105 119.179 119.070 0.007 0.000 2.353 595 H HA -0.186 4.368 4.556 -0.003 0.000 0.300 595 H C 2.321 177.652 175.328 0.006 0.000 1.090 595 H CA 1.845 57.896 56.048 0.006 0.000 1.327 595 H CB 0.116 29.881 29.762 0.005 0.000 1.383 595 H HN 0.270 nan 8.280 nan 0.000 0.508 596 M N 0.258 119.839 119.600 -0.030 0.000 2.159 596 M HA -0.165 4.315 4.480 -0.001 0.000 0.263 596 M C 2.633 178.881 176.300 -0.086 0.000 1.063 596 M CA 1.089 56.344 55.300 -0.075 0.000 1.110 596 M CB -0.077 32.529 32.600 0.011 0.000 1.374 596 M HN 0.222 nan 8.290 nan 0.000 0.411 597 L N -0.281 120.913 121.223 -0.048 0.000 2.131 597 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 597 L C 1.953 178.787 176.870 -0.060 0.000 1.092 597 L CA 0.966 55.785 54.840 -0.036 0.000 0.759 597 L CB -0.311 41.742 42.059 -0.009 0.000 0.903 597 L HN 0.303 nan 8.230 nan 0.000 0.435 598 E N -1.628 118.513 120.200 -0.099 0.000 2.498 598 E HA 0.082 4.432 4.350 -0.001 0.000 0.203 598 E C 0.431 176.939 176.600 -0.153 0.000 1.013 598 E CA 0.117 56.457 56.400 -0.099 0.000 0.927 598 E CB 0.841 30.503 29.700 -0.064 0.000 1.012 598 E HN 0.088 nan 8.360 nan 0.000 0.482 599 S N 1.869 117.423 115.700 -0.242 0.000 2.532 599 S HA 0.312 4.782 4.470 -0.001 0.000 0.256 599 S C -2.090 172.424 174.600 -0.142 0.000 1.298 599 S CA -1.740 56.316 58.200 -0.241 0.000 1.166 599 S CB 1.081 63.996 63.200 -0.475 0.000 1.022 599 S HN -0.260 nan 8.310 nan 0.000 0.480 600 P HA -0.148 nan 4.420 nan 0.000 0.216 600 P C 1.342 178.618 177.300 -0.040 0.000 1.153 600 P CA 0.985 64.052 63.100 -0.055 0.000 0.858 600 P CB 0.244 31.918 31.700 -0.042 0.000 0.789 601 E N -0.639 119.541 120.200 -0.034 0.000 2.077 601 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 601 E C 2.193 178.791 176.600 -0.004 0.000 0.989 601 E CA 1.590 57.982 56.400 -0.013 0.000 0.800 601 E CB -1.052 28.646 29.700 -0.003 0.000 0.746 601 E HN 0.018 nan 8.360 nan 0.000 0.452 602 S N -0.974 114.718 115.700 -0.014 0.000 2.368 602 S HA -0.110 4.360 4.470 -0.001 0.000 0.224 602 S C 1.833 176.439 174.600 0.010 0.000 1.029 602 S CA 1.099 59.308 58.200 0.015 0.000 0.988 602 S CB -0.422 62.789 63.200 0.019 0.000 0.838 602 S HN 0.333 nan 8.310 nan 0.000 0.462 603 L N 2.538 123.752 121.223 -0.016 0.000 1.994 603 L HA 0.011 4.351 4.340 -0.001 0.000 0.208 603 L C 2.550 179.426 176.870 0.010 0.000 1.071 603 L CA 1.909 56.746 54.840 -0.004 0.000 0.745 603 L CB -0.880 41.168 42.059 -0.018 0.000 0.892 603 L HN 0.232 nan 8.230 nan 0.000 0.431 604 R N -0.360 120.143 120.500 0.006 0.000 2.096 604 R HA -0.188 4.151 4.340 -0.001 0.000 0.240 604 R C 2.426 178.743 176.300 0.028 0.000 1.139 604 R CA 1.993 58.103 56.100 0.018 0.000 0.952 604 R CB -0.638 29.666 30.300 0.006 0.000 0.854 604 R HN 0.707 nan 8.270 nan 0.000 0.436 605 S N 0.211 115.924 115.700 0.022 0.000 2.383 605 S HA -0.067 4.403 4.470 -0.001 0.000 0.227 605 S C 1.927 176.542 174.600 0.024 0.000 1.026 605 S CA 0.736 58.950 58.200 0.024 0.000 0.981 605 S CB -0.069 63.145 63.200 0.023 0.000 0.818 605 S HN 0.169 nan 8.310 nan 0.000 0.472 606 K N 0.978 121.393 120.400 0.024 0.000 2.103 606 K HA 0.157 4.477 4.320 -0.001 0.000 0.204 606 K C 2.199 178.808 176.600 0.016 0.000 1.052 606 K CA 0.985 57.285 56.287 0.020 0.000 0.945 606 K CB -0.894 31.621 32.500 0.024 0.000 0.722 606 K HN 0.377 nan 8.250 nan 0.000 0.443 607 V N 2.016 121.945 119.914 0.025 0.000 2.295 607 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 607 V C 1.692 177.794 176.094 0.013 0.000 1.049 607 V CA 1.904 64.220 62.300 0.027 0.000 1.024 607 V CB -0.411 31.455 31.823 0.073 0.000 0.648 607 V HN 0.235 nan 8.190 nan 0.000 0.447 608 D N -0.158 120.266 120.400 0.040 0.000 2.133 608 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 608 D C 2.232 178.533 176.300 0.003 0.000 0.997 608 D CA 1.364 55.385 54.000 0.034 0.000 0.840 608 D CB -0.156 40.669 40.800 0.042 0.000 0.947 608 D HN 0.573 nan 8.370 nan 0.000 0.452 609 E N 0.513 120.715 120.200 0.002 0.000 2.031 609 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 609 E C 2.182 178.772 176.600 -0.018 0.000 0.994 609 E CA 0.965 57.362 56.400 -0.004 0.000 0.800 609 E CB -0.116 29.585 29.700 0.002 0.000 0.752 609 E HN 0.194 nan 8.360 nan 0.000 0.447 610 A N 1.209 124.014 122.820 -0.025 0.000 1.892 610 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 610 A C 2.552 180.097 177.584 -0.065 0.000 1.188 610 A CA 1.664 53.677 52.037 -0.041 0.000 0.631 610 A CB -0.916 18.060 19.000 -0.040 0.000 0.822 610 A HN 0.134 nan 8.150 nan 0.000 0.447 611 V N -0.359 119.493 119.914 -0.104 0.000 2.343 611 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 611 V C 3.039 179.093 176.094 -0.066 0.000 1.051 611 V CA 2.006 64.219 62.300 -0.144 0.000 1.036 611 V CB -1.212 30.457 31.823 -0.258 0.000 0.654 611 V HN 0.645 nan 8.190 nan 0.000 0.451 612 A N -0.483 122.315 122.820 -0.037 0.000 1.930 612 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 612 A C 2.367 179.950 177.584 -0.002 0.000 1.175 612 A CA 1.881 53.910 52.037 -0.012 0.000 0.627 612 A CB -0.532 18.466 19.000 -0.003 0.000 0.815 612 A HN 0.343 nan 8.150 nan 0.000 0.443 613 V N -0.169 119.742 119.914 -0.006 0.000 2.379 613 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 613 V C 2.495 178.604 176.094 0.026 0.000 1.044 613 V CA 1.652 63.955 62.300 0.005 0.000 1.036 613 V CB -0.630 31.185 31.823 -0.012 0.000 0.664 613 V HN 0.580 nan 8.190 nan 0.000 0.453 614 L N -0.552 120.675 121.223 0.008 0.000 2.042 614 L HA -0.275 4.064 4.340 -0.001 0.000 0.210 614 L C 2.708 179.614 176.870 0.060 0.000 1.076 614 L CA 1.813 56.674 54.840 0.035 0.000 0.749 614 L CB -0.315 41.741 42.059 -0.005 0.000 0.893 614 L HN 0.414 nan 8.230 nan 0.000 0.432 615 Q N -1.048 118.766 119.800 0.024 0.000 2.119 615 Q HA -0.166 4.174 4.340 -0.001 0.000 0.201 615 Q C 2.303 178.321 176.000 0.029 0.000 0.972 615 Q CA 1.457 57.272 55.803 0.020 0.000 0.847 615 Q CB -0.152 28.589 28.738 0.005 0.000 0.903 615 Q HN 0.575 nan 8.270 nan 0.000 0.433 616 A N 0.451 123.295 122.820 0.040 0.000 1.930 616 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 616 A C 1.874 179.498 177.584 0.067 0.000 1.175 616 A CA 1.451 53.513 52.037 0.042 0.000 0.627 616 A CB -0.782 18.242 19.000 0.041 0.000 0.815 616 A HN 0.473 nan 8.150 nan 0.000 0.443 617 H N -0.377 118.688 119.070 -0.008 0.000 2.389 617 H HA -0.107 4.451 4.556 0.003 0.000 0.299 617 H C 2.094 177.419 175.328 -0.005 0.000 1.081 617 H CA 1.766 57.810 56.048 -0.006 0.000 1.345 617 H CB 0.018 29.776 29.762 -0.007 0.000 1.393 617 H HN 0.636 nan 8.280 nan 0.000 0.520 618 Q N 0.192 119.969 119.800 -0.038 0.000 2.077 618 Q HA -0.156 4.184 4.340 -0.001 0.000 0.206 618 Q C 2.541 178.484 176.000 -0.094 0.000 0.989 618 Q CA 1.539 57.293 55.803 -0.081 0.000 0.853 618 Q CB -0.148 28.581 28.738 -0.015 0.000 0.907 618 Q HN 0.507 nan 8.270 nan 0.000 0.418 619 A N 1.235 124.022 122.820 -0.055 0.000 1.972 619 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 619 A C 2.039 179.585 177.584 -0.063 0.000 1.169 619 A CA 1.361 53.371 52.037 -0.045 0.000 0.635 619 A CB -0.347 18.641 19.000 -0.020 0.000 0.810 619 A HN 0.119 nan 8.150 nan 0.000 0.446 620 K N -0.305 120.041 120.400 -0.090 0.000 2.167 620 K HA -0.106 4.214 4.320 -0.001 0.000 0.203 620 K C 1.767 178.283 176.600 -0.140 0.000 1.052 620 K CA 1.540 57.773 56.287 -0.090 0.000 0.956 620 K CB -0.016 32.454 32.500 -0.050 0.000 0.735 620 K HN 0.379 nan 8.250 nan 0.000 0.451 621 E N 0.928 120.981 120.200 -0.244 0.000 2.158 621 E HA 0.062 4.411 4.350 -0.001 0.000 0.191 621 E C 0.415 176.946 176.600 -0.114 0.000 0.982 621 E CA 0.566 56.838 56.400 -0.214 0.000 0.823 621 E CB -0.080 29.433 29.700 -0.311 0.000 0.766 621 E HN 0.370 nan 8.360 nan 0.000 0.468 622 A N 0.000 122.762 122.820 -0.096 0.000 2.254 622 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 622 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 622 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 622 A HN 0.000 nan 8.150 nan 0.000 0.486