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_G 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 0.000 177.306 177.300 0.009 0.000 0.000 544 P CA 0.000 63.104 63.100 0.006 0.000 0.000 544 P CB 0.000 31.703 31.700 0.006 0.000 0.000 545 L N 3.081 124.311 121.223 0.012 0.000 2.260 545 L HA 0.451 4.792 4.340 0.000 0.000 0.289 545 L C 0.688 177.569 176.870 0.017 0.000 1.057 545 L CA 0.071 54.919 54.840 0.014 0.000 0.811 545 L CB 1.270 43.339 42.059 0.016 0.000 1.184 545 L HN 0.720 nan 8.230 nan 0.000 0.429 546 T N 1.152 115.716 114.554 0.016 0.000 2.918 546 T HA 0.398 4.748 4.350 0.000 0.000 0.283 546 T C 1.197 175.908 174.700 0.018 0.000 1.001 546 T CA -0.070 62.041 62.100 0.017 0.000 1.041 546 T CB 1.800 70.677 68.868 0.014 0.000 1.028 546 T HN 0.640 nan 8.240 nan 0.000 0.511 547 A N 1.668 124.500 122.820 0.019 0.000 1.940 547 A HA -0.047 4.273 4.320 0.000 0.000 0.219 547 A C 2.550 180.142 177.584 0.013 0.000 1.176 547 A CA 2.095 54.143 52.037 0.017 0.000 0.631 547 A CB -1.426 17.585 19.000 0.018 0.000 0.814 547 A HN 1.122 nan 8.150 nan 0.000 0.446 548 S N -0.624 115.083 115.700 0.012 0.000 2.406 548 S HA -0.089 4.381 4.470 0.000 0.000 0.228 548 S C 1.963 176.568 174.600 0.009 0.000 1.020 548 S CA 1.449 59.655 58.200 0.009 0.000 0.965 548 S CB -0.495 62.710 63.200 0.008 0.000 0.798 548 S HN 0.510 nan 8.310 nan 0.000 0.488 549 M N 0.995 120.601 119.600 0.010 0.000 2.099 549 M HA 0.034 4.515 4.480 0.000 0.000 0.262 549 M C 2.307 178.613 176.300 0.010 0.000 1.067 549 M CA 1.349 56.655 55.300 0.010 0.000 1.124 549 M CB -0.500 32.107 32.600 0.011 0.000 1.353 549 M HN 0.290 nan 8.290 nan 0.000 0.410 550 L N -0.034 121.196 121.223 0.012 0.000 1.971 550 L HA -0.249 4.091 4.340 0.000 0.000 0.215 550 L C 2.698 179.574 176.870 0.009 0.000 1.072 550 L CA 1.878 56.725 54.840 0.011 0.000 0.758 550 L CB -0.788 41.279 42.059 0.014 0.000 0.889 550 L HN 0.332 nan 8.230 nan 0.000 0.433 551 A N -1.194 121.631 122.820 0.009 0.000 1.997 551 A HA -0.233 4.087 4.320 0.000 0.000 0.221 551 A C 2.327 179.915 177.584 0.006 0.000 1.172 551 A CA 2.277 54.318 52.037 0.007 0.000 0.645 551 A CB -0.529 18.475 19.000 0.007 0.000 0.813 551 A HN 0.518 nan 8.150 nan 0.000 0.454 552 S N -0.873 114.831 115.700 0.006 0.000 2.496 552 S HA 0.383 4.853 4.470 0.000 0.000 0.224 552 S C 1.034 175.637 174.600 0.005 0.000 0.996 552 S CA 0.301 58.504 58.200 0.005 0.000 0.927 552 S CB -0.237 62.967 63.200 0.005 0.000 0.774 552 S HN 0.770 nan 8.310 nan 0.000 0.524 553 A N 2.926 125.749 122.820 0.006 0.000 2.401 553 A HA 0.499 4.819 4.320 0.000 0.000 0.259 553 A C -2.546 175.041 177.584 0.004 0.000 1.103 553 A CA -1.516 50.523 52.037 0.005 0.000 0.789 553 A CB -0.241 18.763 19.000 0.006 0.000 1.035 553 A HN 0.080 nan 8.150 nan 0.000 0.491 554 P HA -0.006 nan 4.420 nan 0.000 0.263 554 P C -1.810 175.491 177.300 0.002 0.000 1.175 554 P CA -0.675 62.426 63.100 0.002 0.000 0.761 554 P CB 0.132 31.833 31.700 0.001 0.000 0.794 555 P HA -0.182 nan 4.420 nan 0.000 0.222 555 P C 1.117 178.417 177.300 0.001 0.000 1.147 555 P CA 1.453 64.554 63.100 0.002 0.000 0.790 555 P CB -0.152 31.549 31.700 0.001 0.000 0.780 556 Q N 0.030 119.830 119.800 -0.000 0.000 2.488 556 Q HA -0.052 4.288 4.340 0.000 0.000 0.211 556 Q C 1.145 177.144 176.000 -0.002 0.000 0.967 556 Q CA 1.094 56.896 55.803 -0.002 0.000 0.926 556 Q CB -0.531 28.206 28.738 -0.003 0.000 0.992 556 Q HN 0.380 nan 8.270 nan 0.000 0.506 557 E N 0.544 120.743 120.200 -0.000 0.000 2.476 557 E HA 0.031 4.381 4.350 0.000 0.000 0.199 557 E C 1.670 178.271 176.600 0.002 0.000 1.021 557 E CA -0.129 56.270 56.400 -0.000 0.000 0.907 557 E CB 0.362 30.062 29.700 0.001 0.000 0.974 557 E HN 0.392 nan 8.360 nan 0.000 0.489 558 Q N 0.838 120.639 119.800 0.003 0.000 1.993 558 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 558 Q C 1.849 177.852 176.000 0.006 0.000 0.984 558 Q CA 0.989 56.796 55.803 0.005 0.000 0.837 558 Q CB 0.073 28.814 28.738 0.006 0.000 0.902 558 Q HN -0.018 nan 8.270 nan 0.000 0.423 559 K N 0.886 121.288 120.400 0.004 0.000 2.044 559 K HA -0.254 4.066 4.320 0.000 0.000 0.210 559 K C 2.004 178.606 176.600 0.002 0.000 1.049 559 K CA 1.638 57.926 56.287 0.003 0.000 0.927 559 K CB -0.465 32.035 32.500 -0.002 0.000 0.713 559 K HN 0.245 nan 8.250 nan 0.000 0.443 560 Q N 0.491 120.289 119.800 -0.003 0.000 2.077 560 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 560 Q C 2.172 178.175 176.000 0.006 0.000 0.989 560 Q CA 2.058 57.858 55.803 -0.005 0.000 0.853 560 Q CB -0.114 28.619 28.738 -0.008 0.000 0.907 560 Q HN 0.269 nan 8.270 nan 0.000 0.418 561 M N -0.533 119.072 119.600 0.009 0.000 2.108 561 M HA -0.215 4.265 4.480 0.000 0.000 0.261 561 M C 2.042 178.356 176.300 0.022 0.000 1.066 561 M CA 1.459 56.769 55.300 0.015 0.000 1.107 561 M CB -0.208 32.400 32.600 0.013 0.000 1.356 561 M HN 0.308 nan 8.290 nan 0.000 0.406 562 L N -1.019 120.216 121.223 0.021 0.000 2.027 562 L HA -0.098 4.242 4.340 0.000 0.000 0.206 562 L C 2.673 179.566 176.870 0.039 0.000 1.074 562 L CA 1.344 56.201 54.840 0.028 0.000 0.745 562 L CB -1.159 40.915 42.059 0.024 0.000 0.898 562 L HN 0.396 nan 8.230 nan 0.000 0.433 563 G N -0.494 108.326 108.800 0.033 0.000 2.440 563 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 563 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 563 G C 1.407 176.356 174.900 0.081 0.000 1.154 563 G CA 0.639 45.765 45.100 0.043 0.000 0.767 563 G HN 0.401 nan 8.290 nan 0.000 0.552 564 E N -0.232 120.006 120.200 0.062 0.000 2.204 564 E HA -0.066 4.284 4.350 0.000 0.000 0.195 564 E C 2.725 179.391 176.600 0.109 0.000 0.990 564 E CA 0.554 57.009 56.400 0.093 0.000 0.821 564 E CB 0.038 29.772 29.700 0.056 0.000 0.750 564 E HN 0.225 nan 8.360 nan 0.000 0.477 565 R N -0.104 120.443 120.500 0.079 0.000 2.112 565 R HA 0.089 4.429 4.340 0.000 0.000 0.216 565 R C 2.107 178.448 176.300 0.067 0.000 1.080 565 R CA 0.520 56.656 56.100 0.060 0.000 0.996 565 R CB -0.077 30.246 30.300 0.038 0.000 0.902 565 R HN 0.109 nan 8.270 nan 0.000 0.449 566 L N -0.649 120.626 121.223 0.088 0.000 2.072 566 L HA -0.060 4.280 4.340 0.000 0.000 0.205 566 L C 1.953 178.894 176.870 0.119 0.000 1.079 566 L CA 0.822 55.713 54.840 0.085 0.000 0.752 566 L CB -0.357 41.753 42.059 0.086 0.000 0.906 566 L HN 0.140 nan 8.230 nan 0.000 0.436 567 F N 2.219 122.173 119.950 0.006 0.000 2.043 567 F HA -0.159 4.368 4.527 0.000 0.000 0.297 567 F C -0.541 175.265 175.800 0.010 0.000 1.121 567 F CA 1.607 59.612 58.000 0.008 0.000 1.199 567 F CB -1.831 37.173 39.000 0.007 0.000 0.968 567 F HN 0.026 nan 8.300 nan 0.000 0.478 568 P HA -0.213 nan 4.420 nan 0.000 0.216 568 P C 2.267 179.451 177.300 -0.194 0.000 1.153 568 P CA 1.972 64.896 63.100 -0.292 0.000 0.858 568 P CB -0.362 31.274 31.700 -0.107 0.000 0.789 569 L N -1.424 119.744 121.223 -0.092 0.000 2.083 569 L HA -0.139 4.201 4.340 0.000 0.000 0.209 569 L C 2.668 179.503 176.870 -0.059 0.000 1.083 569 L CA 1.330 56.135 54.840 -0.059 0.000 0.752 569 L CB -0.739 41.306 42.059 -0.023 0.000 0.899 569 L HN -0.096 nan 8.230 nan 0.000 0.433 570 I N -1.022 119.514 120.570 -0.057 0.000 2.406 570 I HA -0.218 3.952 4.170 0.000 0.000 0.249 570 I C 2.608 178.690 176.117 -0.058 0.000 1.122 570 I CA 0.819 62.110 61.300 -0.015 0.000 1.431 570 I CB -0.144 37.883 38.000 0.045 0.000 1.087 570 I HN 0.256 nan 8.210 nan 0.000 0.424 571 Q N 0.657 120.332 119.800 -0.208 0.000 2.170 571 Q HA -0.206 4.134 4.340 0.000 0.000 0.203 571 Q C 2.416 178.328 176.000 -0.147 0.000 0.976 571 Q CA 1.621 57.278 55.803 -0.244 0.000 0.858 571 Q CB -0.118 28.316 28.738 -0.506 0.000 0.907 571 Q HN 0.590 nan 8.270 nan 0.000 0.433 572 A N 0.517 123.258 122.820 -0.132 0.000 1.883 572 A HA -0.236 4.084 4.320 0.000 0.000 0.217 572 A C 1.958 179.495 177.584 -0.078 0.000 1.186 572 A CA 1.825 53.806 52.037 -0.093 0.000 0.624 572 A CB -0.440 18.514 19.000 -0.077 0.000 0.822 572 A HN 0.372 nan 8.150 nan 0.000 0.444 573 M N -2.688 116.879 119.600 -0.056 0.000 2.216 573 M HA 0.069 4.550 4.480 0.000 0.000 0.264 573 M C 0.735 176.953 176.300 -0.136 0.000 1.080 573 M CA 1.008 56.273 55.300 -0.059 0.000 1.153 573 M CB 0.079 32.694 32.600 0.025 0.000 1.356 573 M HN 0.309 nan 8.290 nan 0.000 0.432 574 H N -0.386 118.661 119.070 -0.038 0.000 2.511 574 H HA 0.261 4.817 4.556 0.000 0.000 0.228 574 H C -2.069 173.246 175.328 -0.021 0.000 1.424 574 H CA -1.332 54.703 56.048 -0.022 0.000 1.321 574 H CB 0.637 30.394 29.762 -0.007 0.000 1.720 574 H HN -0.008 nan 8.280 nan 0.000 0.512 575 P HA -0.151 nan 4.420 nan 0.000 0.218 575 P C 1.584 178.916 177.300 0.053 0.000 1.146 575 P CA 1.643 64.747 63.100 0.006 0.000 0.813 575 P CB 0.256 31.939 31.700 -0.029 0.000 0.778 576 T N -4.198 110.405 114.554 0.082 0.000 3.044 576 T HA 0.106 4.456 4.350 0.000 0.000 0.255 576 T C 1.377 176.132 174.700 0.091 0.000 1.073 576 T CA 0.504 62.652 62.100 0.080 0.000 1.125 576 T CB -0.660 68.247 68.868 0.064 0.000 0.908 576 T HN 0.058 nan 8.240 nan 0.000 0.480 577 L N 0.521 121.808 121.223 0.106 0.000 2.728 577 L HA 0.542 4.882 4.340 0.000 0.000 0.238 577 L C 2.689 179.614 176.870 0.092 0.000 1.143 577 L CA 0.025 54.908 54.840 0.072 0.000 0.937 577 L CB -0.257 41.814 42.059 0.020 0.000 1.225 577 L HN 0.242 nan 8.230 nan 0.000 0.507 578 A N 1.018 123.920 122.820 0.136 0.000 1.927 578 A HA -0.202 4.119 4.320 0.000 0.000 0.220 578 A C 2.357 180.114 177.584 0.288 0.000 1.185 578 A CA 2.187 54.334 52.037 0.183 0.000 0.639 578 A CB -1.046 18.030 19.000 0.126 0.000 0.820 578 A HN 0.444 nan 8.150 nan 0.000 0.451 579 G N -0.230 108.739 108.800 0.283 0.000 2.453 579 G HA2 -0.241 3.720 3.960 0.000 0.000 0.215 579 G HA3 -0.241 3.720 3.960 0.000 0.000 0.215 579 G C 1.623 176.564 174.900 0.069 0.000 1.201 579 G CA 1.053 46.245 45.100 0.153 0.000 0.784 579 G HN 0.563 nan 8.290 nan 0.000 0.545 580 K N 0.147 120.581 120.400 0.056 0.000 2.097 580 K HA 0.034 4.354 4.320 0.000 0.000 0.206 580 K C 2.478 179.092 176.600 0.024 0.000 1.049 580 K CA 0.769 57.071 56.287 0.025 0.000 0.933 580 K CB -0.256 32.253 32.500 0.015 0.000 0.717 580 K HN 0.368 nan 8.250 nan 0.000 0.442 581 I N 1.431 122.023 120.570 0.037 0.000 2.179 581 I HA -0.251 3.919 4.170 0.000 0.000 0.242 581 I C 2.280 178.423 176.117 0.044 0.000 1.088 581 I CA 1.407 62.721 61.300 0.024 0.000 1.357 581 I CB -0.531 37.477 38.000 0.013 0.000 1.051 581 I HN 0.141 nan 8.210 nan 0.000 0.409 582 T N 0.316 114.922 114.554 0.087 0.000 2.708 582 T HA -0.117 4.234 4.350 0.000 0.000 0.266 582 T C 1.994 176.717 174.700 0.038 0.000 1.037 582 T CA 1.398 63.552 62.100 0.090 0.000 1.146 582 T CB -0.920 68.046 68.868 0.164 0.000 0.865 582 T HN 0.566 nan 8.240 nan 0.000 0.435 583 G N 1.725 110.535 108.800 0.018 0.000 2.529 583 G HA2 -0.271 3.690 3.960 0.000 0.000 0.219 583 G HA3 -0.271 3.690 3.960 0.000 0.000 0.219 583 G C 1.589 176.490 174.900 0.002 0.000 1.177 583 G CA 1.097 46.194 45.100 -0.005 0.000 0.773 583 G HN 0.403 nan 8.290 nan 0.000 0.573 584 M N -0.525 119.079 119.600 0.006 0.000 2.067 584 M HA -0.019 4.461 4.480 0.000 0.000 0.260 584 M C 2.516 178.821 176.300 0.008 0.000 1.069 584 M CA 0.991 56.293 55.300 0.003 0.000 1.117 584 M CB -0.473 32.126 32.600 -0.001 0.000 1.334 584 M HN 0.131 nan 8.290 nan 0.000 0.407 585 L N 0.400 121.632 121.223 0.014 0.000 2.083 585 L HA -0.124 4.216 4.340 0.000 0.000 0.209 585 L C 2.218 179.099 176.870 0.018 0.000 1.083 585 L CA 1.617 56.468 54.840 0.018 0.000 0.752 585 L CB -1.088 40.986 42.059 0.025 0.000 0.899 585 L HN 0.318 nan 8.230 nan 0.000 0.433 586 L N -0.917 120.316 121.223 0.016 0.000 2.447 586 L HA -0.208 4.132 4.340 0.000 0.000 0.225 586 L C 2.253 179.128 176.870 0.009 0.000 1.148 586 L CA 0.454 55.302 54.840 0.013 0.000 0.808 586 L CB -0.227 41.836 42.059 0.007 0.000 0.928 586 L HN 0.262 nan 8.230 nan 0.000 0.448 587 E N 0.155 120.359 120.200 0.007 0.000 2.208 587 E HA -0.011 4.340 4.350 0.000 0.000 0.193 587 E C 0.757 177.361 176.600 0.008 0.000 0.988 587 E CA 0.277 56.680 56.400 0.005 0.000 0.828 587 E CB 0.080 29.782 29.700 0.003 0.000 0.763 587 E HN 0.340 nan 8.360 nan 0.000 0.478 588 I N 1.859 122.436 120.570 0.012 0.000 2.938 588 I HA -0.073 4.097 4.170 0.000 0.000 0.285 588 I C 0.504 176.630 176.117 0.015 0.000 1.182 588 I CA -0.245 61.064 61.300 0.015 0.000 1.388 588 I CB 0.370 38.382 38.000 0.021 0.000 1.390 588 I HN 0.020 nan 8.210 nan 0.000 0.600 589 D N 4.100 124.509 120.400 0.015 0.000 2.400 589 D HA -0.044 4.596 4.640 0.000 0.000 0.238 589 D C 0.626 176.938 176.300 0.020 0.000 1.157 589 D CA 0.013 54.021 54.000 0.014 0.000 0.889 589 D CB 0.324 41.131 40.800 0.011 0.000 1.199 589 D HN 0.430 nan 8.370 nan 0.000 0.436 590 N N 0.406 119.117 118.700 0.018 0.000 2.166 590 N HA -0.159 4.581 4.740 0.000 0.000 0.186 590 N C 1.826 177.354 175.510 0.029 0.000 1.019 590 N CA 1.112 54.175 53.050 0.022 0.000 0.856 590 N CB -0.237 38.260 38.487 0.016 0.000 0.993 590 N HN 0.475 nan 8.380 nan 0.000 0.426 591 S N 0.206 115.922 115.700 0.026 0.000 2.414 591 S HA -0.054 4.417 4.470 0.000 0.000 0.227 591 S C 1.858 176.491 174.600 0.054 0.000 1.022 591 S CA 0.863 59.082 58.200 0.032 0.000 0.958 591 S CB -0.093 63.116 63.200 0.015 0.000 0.797 591 S HN 0.262 nan 8.310 nan 0.000 0.493 592 E N 1.144 121.374 120.200 0.050 0.000 2.150 592 E HA -0.022 4.328 4.350 0.000 0.000 0.193 592 E C 1.748 178.409 176.600 0.101 0.000 0.985 592 E CA 0.691 57.140 56.400 0.083 0.000 0.814 592 E CB -0.512 29.222 29.700 0.057 0.000 0.752 592 E HN 0.385 nan 8.360 nan 0.000 0.466 593 L N 0.285 121.546 121.223 0.064 0.000 2.056 593 L HA -0.026 4.314 4.340 0.000 0.000 0.207 593 L C 2.257 179.158 176.870 0.051 0.000 1.078 593 L CA 1.399 56.269 54.840 0.050 0.000 0.749 593 L CB -0.873 41.208 42.059 0.036 0.000 0.901 593 L HN 0.280 nan 8.230 nan 0.000 0.433 594 L N -1.445 119.813 121.223 0.059 0.000 2.079 594 L HA -0.286 4.054 4.340 0.000 0.000 0.210 594 L C 2.630 179.551 176.870 0.085 0.000 1.081 594 L CA 1.457 56.333 54.840 0.059 0.000 0.752 594 L CB -0.733 41.361 42.059 0.058 0.000 0.896 594 L HN 0.449 nan 8.230 nan 0.000 0.433 595 H N 0.125 119.200 119.070 0.008 0.000 2.333 595 H HA -0.138 4.418 4.556 0.000 0.000 0.302 595 H C 2.331 177.665 175.328 0.009 0.000 1.075 595 H CA 1.533 57.586 56.048 0.008 0.000 1.348 595 H CB 0.123 29.889 29.762 0.007 0.000 1.393 595 H HN 0.260 nan 8.280 nan 0.000 0.509 596 M N 0.570 120.134 119.600 -0.060 0.000 2.346 596 M HA -0.165 4.316 4.480 0.000 0.000 0.263 596 M C 2.243 178.488 176.300 -0.091 0.000 1.064 596 M CA 1.012 56.250 55.300 -0.103 0.000 1.083 596 M CB 0.015 32.605 32.600 -0.017 0.000 1.399 596 M HN 0.260 nan 8.290 nan 0.000 0.435 597 L N -0.112 121.079 121.223 -0.054 0.000 2.478 597 L HA -0.128 4.212 4.340 0.000 0.000 0.223 597 L C 2.675 179.513 176.870 -0.052 0.000 1.140 597 L CA 0.589 55.408 54.840 -0.035 0.000 0.842 597 L CB -0.526 41.530 42.059 -0.004 0.000 0.953 597 L HN 0.405 nan 8.230 nan 0.000 0.452 598 E N -0.358 119.785 120.200 -0.094 0.000 2.175 598 E HA -0.002 4.348 4.350 0.000 0.000 0.195 598 E C 0.605 177.129 176.600 -0.127 0.000 0.934 598 E CA 0.234 56.579 56.400 -0.090 0.000 0.870 598 E CB -0.009 29.661 29.700 -0.050 0.000 0.838 598 E HN 0.194 nan 8.360 nan 0.000 0.474 599 S N 4.290 119.846 115.700 -0.240 0.000 2.423 599 S HA 0.199 4.669 4.470 0.000 0.000 0.302 599 S C -2.041 172.482 174.600 -0.129 0.000 1.143 599 S CA -1.014 57.069 58.200 -0.195 0.000 1.080 599 S CB 1.292 64.320 63.200 -0.286 0.000 1.081 599 S HN 0.140 nan 8.310 nan 0.000 0.522 600 P HA -0.095 nan 4.420 nan 0.000 0.218 600 P C 1.400 178.678 177.300 -0.037 0.000 1.149 600 P CA 0.783 63.854 63.100 -0.049 0.000 0.817 600 P CB 0.225 31.905 31.700 -0.034 0.000 0.785 601 E N -0.185 119.994 120.200 -0.034 0.000 2.077 601 E HA -0.144 4.206 4.350 0.000 0.000 0.193 601 E C 2.138 178.729 176.600 -0.014 0.000 0.989 601 E CA 1.785 58.175 56.400 -0.017 0.000 0.800 601 E CB -0.923 28.773 29.700 -0.007 0.000 0.746 601 E HN 0.350 nan 8.360 nan 0.000 0.452 602 S N 0.733 116.412 115.700 -0.036 0.000 2.387 602 S HA -0.100 4.370 4.470 0.000 0.000 0.226 602 S C 2.097 176.686 174.600 -0.020 0.000 1.026 602 S CA 0.789 58.978 58.200 -0.019 0.000 0.972 602 S CB -0.402 62.786 63.200 -0.020 0.000 0.814 602 S HN 0.179 nan 8.310 nan 0.000 0.477 603 L N 2.278 123.476 121.223 -0.043 0.000 2.012 603 L HA 0.008 4.348 4.340 0.000 0.000 0.210 603 L C 2.693 179.563 176.870 -0.000 0.000 1.073 603 L CA 2.279 57.107 54.840 -0.021 0.000 0.748 603 L CB -0.937 41.106 42.059 -0.027 0.000 0.891 603 L HN 0.435 nan 8.230 nan 0.000 0.431 604 R N -0.554 119.947 120.500 0.001 0.000 2.081 604 R HA -0.144 4.196 4.340 0.000 0.000 0.235 604 R C 2.388 178.701 176.300 0.020 0.000 1.131 604 R CA 1.758 57.869 56.100 0.018 0.000 0.960 604 R CB -0.454 29.855 30.300 0.015 0.000 0.856 604 R HN 0.668 nan 8.270 nan 0.000 0.436 605 S N -0.050 115.658 115.700 0.014 0.000 2.383 605 S HA -0.052 4.418 4.470 0.000 0.000 0.227 605 S C 1.815 176.422 174.600 0.012 0.000 1.026 605 S CA 0.841 59.050 58.200 0.015 0.000 0.981 605 S CB -0.112 63.098 63.200 0.017 0.000 0.818 605 S HN 0.170 nan 8.310 nan 0.000 0.472 606 K N 1.468 121.876 120.400 0.013 0.000 2.097 606 K HA 0.173 4.493 4.320 0.000 0.000 0.206 606 K C 2.022 178.623 176.600 0.002 0.000 1.049 606 K CA 0.956 57.250 56.287 0.011 0.000 0.933 606 K CB -1.128 31.382 32.500 0.016 0.000 0.717 606 K HN 0.319 nan 8.250 nan 0.000 0.442 607 V N 1.545 121.462 119.914 0.005 0.000 2.358 607 V HA -0.240 3.880 4.120 0.000 0.000 0.246 607 V C 1.475 177.545 176.094 -0.040 0.000 1.047 607 V CA 1.922 64.217 62.300 -0.007 0.000 1.035 607 V CB -0.397 31.444 31.823 0.030 0.000 0.658 607 V HN 0.316 nan 8.190 nan 0.000 0.452 608 D N 0.213 120.606 120.400 -0.011 0.000 2.117 608 D HA -0.178 4.462 4.640 0.000 0.000 0.197 608 D C 2.212 178.493 176.300 -0.032 0.000 0.987 608 D CA 1.678 55.667 54.000 -0.017 0.000 0.829 608 D CB -0.199 40.610 40.800 0.014 0.000 0.961 608 D HN 0.732 nan 8.370 nan 0.000 0.460 609 E N 0.947 121.135 120.200 -0.019 0.000 2.158 609 E HA -0.005 4.345 4.350 0.000 0.000 0.191 609 E C 2.127 178.710 176.600 -0.028 0.000 0.982 609 E CA 0.806 57.196 56.400 -0.017 0.000 0.823 609 E CB -0.188 29.509 29.700 -0.005 0.000 0.766 609 E HN 0.121 nan 8.360 nan 0.000 0.468 610 A N 1.979 124.779 122.820 -0.034 0.000 1.917 610 A HA -0.141 4.179 4.320 0.000 0.000 0.219 610 A C 2.537 180.079 177.584 -0.070 0.000 1.182 610 A CA 1.652 53.664 52.037 -0.043 0.000 0.633 610 A CB -0.872 18.105 19.000 -0.039 0.000 0.819 610 A HN 0.178 nan 8.150 nan 0.000 0.448 611 V N -0.429 119.417 119.914 -0.114 0.000 2.515 611 V HA -0.188 3.932 4.120 0.000 0.000 0.250 611 V C 2.940 178.988 176.094 -0.077 0.000 1.058 611 V CA 1.699 63.910 62.300 -0.149 0.000 1.064 611 V CB -1.031 30.626 31.823 -0.277 0.000 0.675 611 V HN 0.623 nan 8.190 nan 0.000 0.461 612 A N -0.246 122.543 122.820 -0.050 0.000 1.968 612 A HA -0.095 4.225 4.320 0.000 0.000 0.217 612 A C 2.350 179.920 177.584 -0.023 0.000 1.169 612 A CA 1.618 53.639 52.037 -0.027 0.000 0.638 612 A CB -0.440 18.550 19.000 -0.017 0.000 0.812 612 A HN 0.343 nan 8.150 nan 0.000 0.446 613 V N 0.119 120.018 119.914 -0.025 0.000 2.358 613 V HA -0.233 3.887 4.120 0.000 0.000 0.246 613 V C 2.440 178.523 176.094 -0.019 0.000 1.047 613 V CA 1.861 64.150 62.300 -0.019 0.000 1.035 613 V CB -0.746 31.067 31.823 -0.017 0.000 0.658 613 V HN 0.576 nan 8.190 nan 0.000 0.452 614 L N -1.161 120.045 121.223 -0.028 0.000 2.362 614 L HA -0.020 4.320 4.340 0.000 0.000 0.219 614 L C 1.090 177.950 176.870 -0.017 0.000 1.134 614 L CA 0.793 55.618 54.840 -0.024 0.000 0.807 614 L CB -0.194 41.843 42.059 -0.035 0.000 0.927 614 L HN 0.469 nan 8.230 nan 0.000 0.447 615 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 615 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 615 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 615 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 615 Q HN 0.000 nan 8.270 nan 0.000 0.481