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 1p3g_1_E DATA FIRST_RESID 638 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 638 P HA 0.000 nan 4.420 nan 0.000 0.216 638 P C 0.000 177.301 177.300 0.001 0.000 1.155 638 P CA 0.000 63.105 63.100 0.007 0.000 0.800 638 P CB 0.000 31.700 31.700 0.000 0.000 0.726 639 H N 3.102 122.124 119.070 -0.081 0.000 2.525 639 H HA 0.610 5.166 4.556 -0.000 0.000 0.339 639 H C -0.482 174.748 175.328 -0.163 0.000 1.109 639 H CA 0.059 56.023 56.048 -0.140 0.000 1.352 639 H CB 1.349 31.010 29.762 -0.168 0.000 1.461 639 H HN 0.417 nan 8.280 nan 0.000 0.533 640 R N 5.050 125.286 120.500 -0.441 0.000 2.512 640 R HA 0.158 4.497 4.340 -0.000 0.000 0.291 640 R C -1.511 174.588 176.300 -0.335 0.000 1.097 640 R CA -0.584 55.382 56.100 -0.223 0.000 0.940 640 R CB 0.744 30.973 30.300 -0.118 0.000 1.198 640 R HN 0.502 nan 8.270 nan 0.000 0.429 641 Y N 2.780 123.095 120.300 0.025 0.000 2.411 641 Y HA 0.174 4.724 4.550 -0.000 0.000 0.333 641 Y C 0.963 176.856 175.900 -0.011 0.000 1.186 641 Y CA 0.179 58.293 58.100 0.023 0.000 1.381 641 Y CB 0.741 39.246 38.460 0.076 0.000 1.273 641 Y HN 0.307 nan 8.280 nan 0.000 0.546 642 R N 4.633 125.213 120.500 0.133 0.000 2.643 642 R HA 0.123 4.463 4.340 -0.000 0.000 0.270 642 R C -2.320 174.026 176.300 0.078 0.000 1.061 642 R CA -1.724 54.417 56.100 0.067 0.000 1.107 642 R CB -0.223 30.101 30.300 0.041 0.000 0.999 642 R HN 0.424 nan 8.270 nan 0.000 0.460 643 P HA -0.107 nan 4.420 nan 0.000 0.260 643 P C 0.415 177.735 177.300 0.032 0.000 1.185 643 P CA 0.898 64.021 63.100 0.039 0.000 0.763 643 P CB 0.622 32.336 31.700 0.024 0.000 0.776 644 G N 2.822 111.639 108.800 0.028 0.000 2.231 644 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.206 644 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.206 644 G C 0.991 175.895 174.900 0.008 0.000 0.996 644 G CA 0.340 45.449 45.100 0.015 0.000 0.645 644 G HN 0.449 nan 8.290 nan 0.000 0.498 645 T N 0.837 115.403 114.554 0.020 0.000 2.809 645 T HA 0.052 4.402 4.350 -0.000 0.000 0.260 645 T C 2.469 177.123 174.700 -0.076 0.000 1.039 645 T CA 1.730 63.826 62.100 -0.008 0.000 1.141 645 T CB -0.116 68.783 68.868 0.052 0.000 0.869 645 T HN 0.287 nan 8.240 nan 0.000 0.437 646 V N 1.861 121.734 119.914 -0.069 0.000 2.626 646 V HA -0.055 4.065 4.120 -0.000 0.000 0.252 646 V C 2.847 178.909 176.094 -0.054 0.000 1.067 646 V CA 1.306 63.546 62.300 -0.100 0.000 1.081 646 V CB -1.214 30.580 31.823 -0.047 0.000 0.686 646 V HN 0.490 nan 8.190 nan 0.000 0.468 647 A N 0.239 123.043 122.820 -0.026 0.000 1.902 647 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 647 A C 2.199 179.772 177.584 -0.019 0.000 1.181 647 A CA 1.706 53.734 52.037 -0.014 0.000 0.623 647 A CB -0.471 18.523 19.000 -0.010 0.000 0.818 647 A HN 0.504 nan 8.150 nan 0.000 0.443 648 L N -1.345 119.861 121.223 -0.029 0.000 2.156 648 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 648 L C 2.761 179.602 176.870 -0.048 0.000 1.095 648 L CA 1.131 55.953 54.840 -0.030 0.000 0.770 648 L CB -0.445 41.597 42.059 -0.029 0.000 0.914 648 L HN 0.394 nan 8.230 nan 0.000 0.439 649 R N 0.582 121.037 120.500 -0.075 0.000 2.083 649 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 649 R C 2.118 178.358 176.300 -0.100 0.000 1.137 649 R CA 1.823 57.860 56.100 -0.105 0.000 0.951 649 R CB -0.097 30.111 30.300 -0.153 0.000 0.851 649 R HN 0.440 nan 8.270 nan 0.000 0.434 650 E N 0.130 120.293 120.200 -0.063 0.000 2.077 650 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 650 E C 2.091 178.709 176.600 0.029 0.000 0.989 650 E CA 1.379 57.765 56.400 -0.024 0.000 0.800 650 E CB -0.111 29.649 29.700 0.099 0.000 0.746 650 E HN 0.392 nan 8.360 nan 0.000 0.452 651 I N 0.901 121.490 120.570 0.032 0.000 2.163 651 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 651 I C 2.472 178.594 176.117 0.007 0.000 1.085 651 I CA 1.323 62.648 61.300 0.042 0.000 1.347 651 I CB -0.331 37.676 38.000 0.013 0.000 1.044 651 I HN 0.063 nan 8.210 nan 0.000 0.408 652 R N 0.169 120.648 120.500 -0.035 0.000 2.096 652 R HA -0.170 4.169 4.340 -0.000 0.000 0.235 652 R C 2.442 178.687 176.300 -0.093 0.000 1.127 652 R CA 1.155 57.224 56.100 -0.052 0.000 0.968 652 R CB -0.408 29.857 30.300 -0.059 0.000 0.861 652 R HN 0.363 nan 8.270 nan 0.000 0.440 653 R N 0.388 120.785 120.500 -0.171 0.000 2.070 653 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 653 R C 1.703 177.801 176.300 -0.336 0.000 1.137 653 R CA 1.721 57.633 56.100 -0.313 0.000 0.945 653 R CB -0.285 29.708 30.300 -0.512 0.000 0.845 653 R HN 0.268 nan 8.270 nan 0.000 0.430 654 Y N 0.385 120.665 120.300 -0.033 0.000 2.439 654 Y HA -0.041 4.509 4.550 -0.000 0.000 0.292 654 Y C 2.287 178.173 175.900 -0.024 0.000 1.130 654 Y CA 0.746 58.828 58.100 -0.029 0.000 1.254 654 Y CB 0.185 38.624 38.460 -0.035 0.000 1.000 654 Y HN 0.224 nan 8.280 nan 0.000 0.554 655 Q N 0.188 120.039 119.800 0.084 0.000 2.435 655 Q HA -0.116 4.224 4.340 -0.000 0.000 0.207 655 Q C 1.824 177.837 176.000 0.022 0.000 0.956 655 Q CA 0.661 56.494 55.803 0.051 0.000 0.917 655 Q CB 0.113 28.869 28.738 0.031 0.000 0.997 655 Q HN 0.385 nan 8.270 nan 0.000 0.497 656 K N 0.684 121.082 120.400 -0.003 0.000 2.393 656 K HA 0.027 4.347 4.320 -0.000 0.000 0.193 656 K C 0.065 176.660 176.600 -0.008 0.000 1.026 656 K CA 0.175 56.452 56.287 -0.017 0.000 1.064 656 K CB 0.548 33.021 32.500 -0.044 0.000 0.833 656 K HN 0.061 nan 8.250 nan 0.000 0.521 657 S N -1.174 114.534 115.700 0.014 0.000 2.715 657 S HA 0.282 4.751 4.470 -0.000 0.000 0.307 657 S C 0.434 175.063 174.600 0.048 0.000 1.119 657 S CA -0.416 57.801 58.200 0.029 0.000 0.937 657 S CB 1.535 64.755 63.200 0.034 0.000 1.150 657 S HN 0.153 nan 8.310 nan 0.000 0.521 658 T N -2.952 111.625 114.554 0.039 0.000 3.058 658 T HA 0.277 4.627 4.350 -0.000 0.000 0.278 658 T C -0.279 174.435 174.700 0.025 0.000 0.974 658 T CA -0.331 61.787 62.100 0.030 0.000 0.893 658 T CB -0.427 68.451 68.868 0.016 0.000 1.138 658 T HN 0.653 nan 8.240 nan 0.000 0.529 659 E N 2.130 122.351 120.200 0.035 0.000 2.404 659 E HA 0.477 4.827 4.350 -0.000 0.000 0.261 659 E C -0.099 176.505 176.600 0.007 0.000 1.074 659 E CA -0.615 55.797 56.400 0.021 0.000 0.917 659 E CB 0.279 29.999 29.700 0.033 0.000 0.965 659 E HN 0.361 nan 8.360 nan 0.000 0.433 660 L N 1.713 122.922 121.223 -0.023 0.000 2.467 660 L HA 0.024 4.364 4.340 -0.000 0.000 0.270 660 L C 0.930 177.769 176.870 -0.052 0.000 1.205 660 L CA -0.046 54.761 54.840 -0.056 0.000 0.828 660 L CB 0.159 42.158 42.059 -0.099 0.000 1.101 660 L HN 0.565 nan 8.230 nan 0.000 0.479 661 L N 2.838 124.013 121.223 -0.079 0.000 2.590 661 L HA 0.294 4.634 4.340 -0.000 0.000 0.227 661 L C 0.384 177.209 176.870 -0.075 0.000 1.099 661 L CA 0.070 54.849 54.840 -0.101 0.000 0.872 661 L CB 0.181 42.132 42.059 -0.181 0.000 1.088 661 L HN 0.466 nan 8.230 nan 0.000 0.479 662 I N 0.746 121.277 120.570 -0.064 0.000 2.385 662 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 662 I C 0.298 176.413 176.117 -0.003 0.000 0.988 662 I CA -0.822 60.468 61.300 -0.016 0.000 1.265 662 I CB 1.029 39.035 38.000 0.009 0.000 1.388 662 I HN 0.030 nan 8.210 nan 0.000 0.480 663 R N 5.283 125.801 120.500 0.030 0.000 2.537 663 R HA -0.009 4.330 4.340 -0.000 0.000 0.281 663 R C 0.954 177.293 176.300 0.065 0.000 0.988 663 R CA 0.234 56.356 56.100 0.037 0.000 1.077 663 R CB 0.255 30.579 30.300 0.040 0.000 0.932 663 R HN 0.637 nan 8.270 nan 0.000 0.409 664 K N 1.575 122.002 120.400 0.045 0.000 1.978 664 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 664 K C 1.949 178.609 176.600 0.100 0.000 1.049 664 K CA 1.325 57.651 56.287 0.066 0.000 0.939 664 K CB -0.217 32.304 32.500 0.034 0.000 0.721 664 K HN 0.231 nan 8.250 nan 0.000 0.441 665 L N 1.603 122.863 121.223 0.061 0.000 1.990 665 L HA -0.142 4.198 4.340 -0.000 0.000 0.213 665 L C -1.213 175.684 176.870 0.046 0.000 1.072 665 L CA 1.975 56.842 54.840 0.045 0.000 0.755 665 L CB -1.152 40.922 42.059 0.025 0.000 0.889 665 L HN 0.066 nan 8.230 nan 0.000 0.432 666 P HA -0.223 nan 4.420 nan 0.000 0.216 666 P C 1.688 179.014 177.300 0.042 0.000 1.153 666 P CA 1.565 64.689 63.100 0.039 0.000 0.858 666 P CB -0.255 31.475 31.700 0.050 0.000 0.789 667 F N 0.492 120.425 119.950 -0.029 0.000 2.102 667 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 667 F C 2.488 178.250 175.800 -0.064 0.000 1.105 667 F CA 1.619 59.598 58.000 -0.035 0.000 1.239 667 F CB -0.768 38.216 39.000 -0.027 0.000 0.991 667 F HN -0.132 nan 8.300 nan 0.000 0.474 668 Q N 0.235 120.063 119.800 0.047 0.000 2.096 668 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 668 Q C 2.335 178.205 176.000 -0.216 0.000 0.982 668 Q CA 1.946 57.692 55.803 -0.095 0.000 0.850 668 Q CB -0.146 28.579 28.738 -0.021 0.000 0.901 668 Q HN 0.430 nan 8.270 nan 0.000 0.422 669 R N -0.166 120.244 120.500 -0.150 0.000 2.115 669 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 669 R C 2.363 178.551 176.300 -0.187 0.000 1.111 669 R CA 1.069 57.085 56.100 -0.140 0.000 0.976 669 R CB -0.321 29.929 30.300 -0.083 0.000 0.870 669 R HN 0.265 nan 8.270 nan 0.000 0.445 670 L N 0.674 121.743 121.223 -0.256 0.000 2.056 670 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 670 L C 2.004 178.680 176.870 -0.324 0.000 1.078 670 L CA 1.517 56.188 54.840 -0.280 0.000 0.749 670 L CB -0.261 41.586 42.059 -0.352 0.000 0.901 670 L HN -0.119 nan 8.230 nan 0.000 0.433 671 V N 0.074 119.708 119.914 -0.467 0.000 2.261 671 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 671 V C 2.736 178.642 176.094 -0.312 0.000 1.047 671 V CA 2.208 64.254 62.300 -0.423 0.000 1.015 671 V CB -0.662 30.837 31.823 -0.540 0.000 0.642 671 V HN 0.455 nan 8.190 nan 0.000 0.446 672 R N -0.293 120.006 120.500 -0.334 0.000 2.096 672 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 672 R C 2.390 178.657 176.300 -0.055 0.000 1.127 672 R CA 1.690 57.678 56.100 -0.186 0.000 0.968 672 R CB -0.312 29.893 30.300 -0.158 0.000 0.861 672 R HN 0.681 nan 8.270 nan 0.000 0.440 673 E N 1.114 121.264 120.200 -0.083 0.000 2.051 673 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 673 E C 1.900 178.485 176.600 -0.024 0.000 0.991 673 E CA 1.161 57.531 56.400 -0.051 0.000 0.799 673 E CB -0.005 29.652 29.700 -0.072 0.000 0.748 673 E HN 0.290 nan 8.360 nan 0.000 0.449 674 I N 1.033 121.589 120.570 -0.022 0.000 2.252 674 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 674 I C 2.633 178.881 176.117 0.218 0.000 1.102 674 I CA 0.957 62.281 61.300 0.040 0.000 1.385 674 I CB -0.315 37.717 38.000 0.054 0.000 1.064 674 I HN 0.178 nan 8.210 nan 0.000 0.414 675 A N 0.084 123.043 122.820 0.231 0.000 1.902 675 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 675 A C 2.335 180.091 177.584 0.287 0.000 1.181 675 A CA 1.864 54.105 52.037 0.340 0.000 0.623 675 A CB -0.685 18.572 19.000 0.429 0.000 0.818 675 A HN 0.516 nan 8.150 nan 0.000 0.443 676 Q N -0.431 119.475 119.800 0.177 0.000 2.046 676 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 676 Q C 0.472 176.520 176.000 0.081 0.000 0.975 676 Q CA 1.504 57.378 55.803 0.119 0.000 0.836 676 Q CB -0.173 28.607 28.738 0.069 0.000 0.896 676 Q HN 0.495 nan 8.270 nan 0.000 0.428 677 D N -0.467 119.944 120.400 0.019 0.000 2.368 677 D HA -0.043 4.597 4.640 -0.000 0.000 0.250 677 D C 0.251 176.476 176.300 -0.125 0.000 1.142 677 D CA 0.580 54.537 54.000 -0.072 0.000 0.925 677 D CB -0.050 40.671 40.800 -0.131 0.000 0.896 677 D HN 0.302 nan 8.370 nan 0.000 0.525 678 F N -0.415 119.541 119.950 0.010 0.000 2.729 678 F HA 0.155 4.682 4.527 -0.000 0.000 0.304 678 F C 0.863 176.667 175.800 0.007 0.000 1.008 678 F CA -0.143 57.862 58.000 0.009 0.000 1.188 678 F CB 1.224 40.233 39.000 0.016 0.000 0.980 678 F HN -0.355 nan 8.300 nan 0.000 0.627 679 K N 1.312 121.843 120.400 0.219 0.000 2.579 679 K HA 0.138 4.458 4.320 -0.000 0.000 0.283 679 K C -0.719 175.933 176.600 0.087 0.000 1.069 679 K CA -0.004 56.353 56.287 0.116 0.000 0.977 679 K CB 0.875 33.421 32.500 0.077 0.000 1.334 679 K HN 0.149 nan 8.250 nan 0.000 0.462 680 T N 0.025 114.616 114.554 0.061 0.000 2.748 680 T HA 0.188 4.538 4.350 -0.000 0.000 0.304 680 T C -0.020 174.704 174.700 0.039 0.000 1.041 680 T CA 0.141 62.270 62.100 0.049 0.000 1.033 680 T CB 0.158 69.046 68.868 0.033 0.000 0.995 680 T HN 0.601 nan 8.240 nan 0.000 0.536 681 D N -0.186 120.237 120.400 0.039 0.000 2.737 681 D HA -0.105 4.535 4.640 -0.000 0.000 0.238 681 D C -0.867 175.446 176.300 0.022 0.000 1.157 681 D CA 0.550 54.568 54.000 0.030 0.000 0.694 681 D CB -1.410 39.400 40.800 0.017 0.000 1.021 681 D HN 0.541 nan 8.370 nan 0.000 0.420 682 L N -0.051 121.197 121.223 0.042 0.000 2.333 682 L HA 0.633 4.972 4.340 -0.000 0.000 0.269 682 L C 0.839 177.728 176.870 0.032 0.000 1.010 682 L CA -0.941 53.896 54.840 -0.006 0.000 0.818 682 L CB 1.756 43.797 42.059 -0.029 0.000 1.306 682 L HN -0.046 nan 8.230 nan 0.000 0.430 683 R N 1.082 121.546 120.500 -0.060 0.000 2.873 683 R HA 0.661 5.001 4.340 -0.000 0.000 0.264 683 R C -1.667 174.572 176.300 -0.102 0.000 1.026 683 R CA -0.771 55.346 56.100 0.028 0.000 1.002 683 R CB 2.174 32.481 30.300 0.012 0.000 1.174 683 R HN 0.267 nan 8.270 nan 0.000 0.488 684 F N 0.661 120.617 119.950 0.010 0.000 2.547 684 F HA 0.274 4.801 4.527 -0.000 0.000 0.316 684 F C 0.229 176.038 175.800 0.016 0.000 1.121 684 F CA -0.724 57.285 58.000 0.014 0.000 0.911 684 F CB 2.119 41.130 39.000 0.020 0.000 1.179 684 F HN 0.205 nan 8.300 nan 0.000 0.443 685 Q N 1.183 121.078 119.800 0.159 0.000 2.392 685 Q HA 0.126 4.465 4.340 -0.000 0.000 0.262 685 Q C 1.188 177.277 176.000 0.147 0.000 1.003 685 Q CA 0.292 56.161 55.803 0.110 0.000 0.888 685 Q CB 1.122 29.899 28.738 0.066 0.000 1.260 685 Q HN 0.876 nan 8.270 nan 0.000 0.435 686 S N 0.305 116.067 115.700 0.103 0.000 2.400 686 S HA -0.201 4.269 4.470 -0.000 0.000 0.232 686 S C 1.815 176.470 174.600 0.091 0.000 1.025 686 S CA 1.456 59.712 58.200 0.093 0.000 0.993 686 S CB -0.298 62.939 63.200 0.062 0.000 0.808 686 S HN 0.706 nan 8.310 nan 0.000 0.478 687 S N 1.670 117.418 115.700 0.079 0.000 2.515 687 S HA 0.336 4.806 4.470 -0.000 0.000 0.231 687 S C 1.822 176.475 174.600 0.089 0.000 0.987 687 S CA 0.374 58.615 58.200 0.068 0.000 0.936 687 S CB -0.472 62.756 63.200 0.047 0.000 0.766 687 S HN 0.733 nan 8.310 nan 0.000 0.528 688 A N 1.344 124.244 122.820 0.133 0.000 1.970 688 A HA 0.256 4.576 4.320 -0.000 0.000 0.216 688 A C 2.196 179.905 177.584 0.208 0.000 1.170 688 A CA 1.040 53.182 52.037 0.175 0.000 0.645 688 A CB -0.627 18.513 19.000 0.233 0.000 0.816 688 A HN 0.454 nan 8.150 nan 0.000 0.447 689 V N -0.375 119.653 119.914 0.190 0.000 2.591 689 V HA -0.165 3.954 4.120 -0.000 0.000 0.249 689 V C 2.467 178.652 176.094 0.150 0.000 1.053 689 V CA 1.418 63.811 62.300 0.155 0.000 1.068 689 V CB -0.638 31.232 31.823 0.079 0.000 0.689 689 V HN 0.439 nan 8.190 nan 0.000 0.462 690 M N 0.224 119.877 119.600 0.088 0.000 2.288 690 M HA 0.062 4.541 4.480 -0.000 0.000 0.266 690 M C 2.395 178.703 176.300 0.014 0.000 1.072 690 M CA 1.774 57.089 55.300 0.026 0.000 1.132 690 M CB -1.313 31.299 32.600 0.019 0.000 1.386 690 M HN 0.390 nan 8.290 nan 0.000 0.432 691 A N 0.393 123.244 122.820 0.051 0.000 1.902 691 A HA -0.107 4.212 4.320 -0.000 0.000 0.217 691 A C 2.283 179.900 177.584 0.056 0.000 1.181 691 A CA 1.226 53.289 52.037 0.045 0.000 0.623 691 A CB -0.880 18.154 19.000 0.057 0.000 0.818 691 A HN 0.453 nan 8.150 nan 0.000 0.443 692 L N -1.042 120.249 121.223 0.114 0.000 2.083 692 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 692 L C 2.872 179.816 176.870 0.124 0.000 1.083 692 L CA 1.770 56.716 54.840 0.176 0.000 0.752 692 L CB -0.426 41.806 42.059 0.287 0.000 0.899 692 L HN 0.570 nan 8.230 nan 0.000 0.433 693 Q N -0.307 119.432 119.800 -0.103 0.000 2.123 693 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 693 Q C 2.097 177.908 176.000 -0.315 0.000 0.966 693 Q CA 0.958 56.352 55.803 -0.683 0.000 0.845 693 Q CB 0.250 28.408 28.738 -0.968 0.000 0.907 693 Q HN 0.376 nan 8.270 nan 0.000 0.439 694 E N 0.161 120.273 120.200 -0.147 0.000 2.077 694 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 694 E C 1.792 178.374 176.600 -0.029 0.000 0.989 694 E CA 1.190 57.544 56.400 -0.077 0.000 0.800 694 E CB -0.146 29.533 29.700 -0.036 0.000 0.746 694 E HN 0.450 nan 8.360 nan 0.000 0.452 695 A N 0.761 123.581 122.820 0.001 0.000 1.897 695 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 695 A C 2.488 180.121 177.584 0.082 0.000 1.181 695 A CA 1.464 53.527 52.037 0.043 0.000 0.620 695 A CB -0.360 18.668 19.000 0.046 0.000 0.821 695 A HN 0.151 nan 8.150 nan 0.000 0.443 696 S N -0.062 115.684 115.700 0.076 0.000 2.368 696 S HA -0.161 4.308 4.470 -0.000 0.000 0.225 696 S C 1.829 176.515 174.600 0.142 0.000 1.030 696 S CA 1.509 59.795 58.200 0.144 0.000 0.999 696 S CB -0.301 63.026 63.200 0.211 0.000 0.844 696 S HN 0.684 nan 8.310 nan 0.000 0.459 697 E N 1.115 121.330 120.200 0.025 0.000 2.106 697 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 697 E C 2.285 178.914 176.600 0.048 0.000 0.984 697 E CA 0.898 57.311 56.400 0.021 0.000 0.806 697 E CB -0.204 29.463 29.700 -0.054 0.000 0.750 697 E HN 0.510 nan 8.360 nan 0.000 0.458 698 A N 0.692 123.544 122.820 0.053 0.000 1.969 698 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 698 A C 1.958 179.581 177.584 0.065 0.000 1.169 698 A CA 1.001 53.068 52.037 0.051 0.000 0.635 698 A CB -0.541 18.489 19.000 0.049 0.000 0.810 698 A HN 0.389 nan 8.150 nan 0.000 0.445 699 Y N 0.479 120.777 120.300 -0.004 0.000 2.184 699 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 699 Y C 1.872 177.750 175.900 -0.038 0.000 1.129 699 Y CA 1.726 59.817 58.100 -0.015 0.000 1.144 699 Y CB -0.277 38.178 38.460 -0.009 0.000 0.995 699 Y HN 0.186 nan 8.280 nan 0.000 0.513 700 L N -0.955 120.204 121.223 -0.108 0.000 2.093 700 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 700 L C 2.330 179.115 176.870 -0.141 0.000 1.085 700 L CA 1.003 55.703 54.840 -0.233 0.000 0.755 700 L CB -0.704 41.365 42.059 0.017 0.000 0.904 700 L HN 0.148 nan 8.230 nan 0.000 0.435 701 V N 0.218 120.147 119.914 0.024 0.000 2.343 701 V HA -0.279 3.840 4.120 -0.000 0.000 0.247 701 V C 2.751 178.860 176.094 0.026 0.000 1.051 701 V CA 1.854 64.220 62.300 0.110 0.000 1.036 701 V CB -0.866 30.996 31.823 0.065 0.000 0.654 701 V HN 0.480 nan 8.190 nan 0.000 0.451 702 A N -0.374 122.400 122.820 -0.078 0.000 1.969 702 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 702 A C 2.130 179.614 177.584 -0.166 0.000 1.169 702 A CA 1.807 53.785 52.037 -0.099 0.000 0.635 702 A CB -0.474 18.461 19.000 -0.108 0.000 0.810 702 A HN 0.447 nan 8.150 nan 0.000 0.445 703 L N -1.328 119.693 121.223 -0.337 0.000 2.056 703 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 703 L C 2.123 178.840 176.870 -0.255 0.000 1.078 703 L CA 1.745 56.344 54.840 -0.401 0.000 0.749 703 L CB -0.799 40.854 42.059 -0.677 0.000 0.901 703 L HN 0.404 nan 8.230 nan 0.000 0.433 704 F N 0.115 119.992 119.950 -0.121 0.000 2.216 704 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 704 F C 2.325 178.093 175.800 -0.054 0.000 1.085 704 F CA 1.231 59.188 58.000 -0.072 0.000 1.326 704 F CB -0.173 38.792 39.000 -0.059 0.000 1.027 704 F HN 0.218 nan 8.300 nan 0.000 0.497 705 E N 0.227 120.492 120.200 0.108 0.000 2.051 705 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 705 E C 1.687 178.305 176.600 0.029 0.000 0.991 705 E CA 1.450 57.884 56.400 0.057 0.000 0.799 705 E CB -0.213 29.502 29.700 0.025 0.000 0.748 705 E HN 0.323 nan 8.360 nan 0.000 0.449 706 D N 0.185 120.580 120.400 -0.008 0.000 2.123 706 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 706 D C 1.991 178.289 176.300 -0.004 0.000 0.992 706 D CA 1.382 55.369 54.000 -0.022 0.000 0.833 706 D CB -0.547 40.219 40.800 -0.056 0.000 0.954 706 D HN 0.088 nan 8.370 nan 0.000 0.455 707 T N 0.616 115.175 114.554 0.008 0.000 2.746 707 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 707 T C 1.722 176.461 174.700 0.065 0.000 1.039 707 T CA 1.281 63.404 62.100 0.039 0.000 1.142 707 T CB -0.311 68.608 68.868 0.084 0.000 0.866 707 T HN 0.065 nan 8.240 nan 0.000 0.444 708 N N 1.056 119.803 118.700 0.079 0.000 2.104 708 N HA -0.011 4.729 4.740 -0.000 0.000 0.190 708 N C 1.751 177.291 175.510 0.051 0.000 1.024 708 N CA 1.102 54.191 53.050 0.064 0.000 0.853 708 N CB -0.518 38.004 38.487 0.058 0.000 1.008 708 N HN 0.352 nan 8.380 nan 0.000 0.424 709 L N -0.427 120.821 121.223 0.041 0.000 2.046 709 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 709 L C 2.412 179.317 176.870 0.058 0.000 1.077 709 L CA 0.917 55.780 54.840 0.040 0.000 0.747 709 L CB -0.483 41.586 42.059 0.016 0.000 0.896 709 L HN 0.287 nan 8.230 nan 0.000 0.432 710 C N -0.395 118.930 119.300 0.041 0.000 2.422 710 C HA -0.106 4.354 4.460 -0.000 0.000 0.279 710 C C 3.099 178.149 174.990 0.101 0.000 1.305 710 C CA 0.614 59.667 59.018 0.058 0.000 1.757 710 C CB -1.087 26.668 27.740 0.025 0.000 1.962 710 C HN 0.607 nan 8.230 nan 0.000 0.499 711 A N 0.594 123.459 122.820 0.075 0.000 1.872 711 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 711 A C 1.983 179.607 177.584 0.066 0.000 1.187 711 A CA 1.362 53.439 52.037 0.066 0.000 0.614 711 A CB -0.556 18.475 19.000 0.052 0.000 0.826 711 A HN 0.555 nan 8.150 nan 0.000 0.442 712 I N -1.054 119.557 120.570 0.068 0.000 2.361 712 I HA -0.264 3.905 4.170 -0.000 0.000 0.251 712 I C 2.404 178.564 176.117 0.072 0.000 1.133 712 I CA 1.654 62.989 61.300 0.057 0.000 1.413 712 I CB -0.403 37.629 38.000 0.052 0.000 1.073 712 I HN 0.529 nan 8.210 nan 0.000 0.424 713 H N 1.189 120.265 119.070 0.009 0.000 2.422 713 H HA -0.072 4.484 4.556 -0.000 0.000 0.298 713 H C 1.940 177.272 175.328 0.007 0.000 1.098 713 H CA 1.460 57.513 56.048 0.007 0.000 1.315 713 H CB 0.124 29.891 29.762 0.007 0.000 1.382 713 H HN 0.309 nan 8.280 nan 0.000 0.523 714 A N 0.055 122.886 122.820 0.018 0.000 2.302 714 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 714 A C 0.607 178.169 177.584 -0.036 0.000 1.243 714 A CA 0.256 52.277 52.037 -0.028 0.000 0.856 714 A CB -0.282 18.735 19.000 0.028 0.000 0.893 714 A HN 0.514 nan 8.150 nan 0.000 0.491 715 K N -0.926 119.450 120.400 -0.039 0.000 3.117 715 K HA -0.182 4.138 4.320 -0.000 0.000 0.269 715 K C -0.182 176.414 176.600 -0.007 0.000 1.098 715 K CA 0.951 57.222 56.287 -0.027 0.000 0.785 715 K CB -1.229 31.247 32.500 -0.040 0.000 1.242 715 K HN 0.668 nan 8.250 nan 0.000 0.491 716 R N -0.560 119.943 120.500 0.006 0.000 2.919 716 R HA 0.472 4.812 4.340 -0.000 0.000 0.260 716 R C 1.099 177.408 176.300 0.016 0.000 1.067 716 R CA -0.222 55.884 56.100 0.011 0.000 1.003 716 R CB 1.450 31.760 30.300 0.017 0.000 1.192 716 R HN 0.048 nan 8.270 nan 0.000 0.488 717 V N -3.531 116.391 119.914 0.014 0.000 3.398 717 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 717 V C 0.032 176.134 176.094 0.014 0.000 1.496 717 V CA -0.062 62.247 62.300 0.014 0.000 1.044 717 V CB 1.169 32.997 31.823 0.009 0.000 0.880 717 V HN 0.567 nan 8.190 nan 0.000 0.443 718 T N 5.056 119.620 114.554 0.016 0.000 2.753 718 T HA 0.642 4.992 4.350 -0.000 0.000 0.297 718 T C 0.086 174.803 174.700 0.028 0.000 0.981 718 T CA -0.106 62.004 62.100 0.017 0.000 0.956 718 T CB 1.251 70.128 68.868 0.015 0.000 0.936 718 T HN 0.562 nan 8.240 nan 0.000 0.463 719 I N 1.739 122.330 120.570 0.035 0.000 2.588 719 I HA 0.515 4.685 4.170 -0.000 0.000 0.283 719 I C -0.207 175.945 176.117 0.058 0.000 1.119 719 I CA -0.313 61.022 61.300 0.058 0.000 1.419 719 I CB 0.384 38.440 38.000 0.093 0.000 1.394 719 I HN 0.468 nan 8.210 nan 0.000 0.562 720 M N 5.298 124.932 119.600 0.057 0.000 2.690 720 M HA 0.411 4.891 4.480 -0.000 0.000 0.302 720 M C -2.030 174.300 176.300 0.050 0.000 1.234 720 M CA -1.570 53.760 55.300 0.049 0.000 0.853 720 M CB 1.826 34.448 32.600 0.037 0.000 1.748 720 M HN 0.238 nan 8.290 nan 0.000 0.469 721 P HA -0.219 nan 4.420 nan 0.000 0.216 721 P C 0.902 178.218 177.300 0.026 0.000 1.150 721 P CA 1.592 64.713 63.100 0.035 0.000 0.843 721 P CB -0.116 31.602 31.700 0.030 0.000 0.787 722 K N -0.640 119.776 120.400 0.027 0.000 2.152 722 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 722 K C 1.280 177.894 176.600 0.023 0.000 1.048 722 K CA 1.812 58.113 56.287 0.023 0.000 0.933 722 K CB -0.933 31.582 32.500 0.025 0.000 0.721 722 K HN 0.123 nan 8.250 nan 0.000 0.447 723 D N 1.612 122.030 120.400 0.030 0.000 2.097 723 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 723 D C 2.192 178.498 176.300 0.011 0.000 0.984 723 D CA 1.128 55.145 54.000 0.029 0.000 0.826 723 D CB -0.166 40.661 40.800 0.045 0.000 0.973 723 D HN 0.284 nan 8.370 nan 0.000 0.460 724 I N 1.050 121.625 120.570 0.008 0.000 2.286 724 I HA -0.277 3.892 4.170 -0.000 0.000 0.248 724 I C 2.313 178.416 176.117 -0.023 0.000 1.115 724 I CA 1.158 62.442 61.300 -0.027 0.000 1.392 724 I CB -0.318 37.661 38.000 -0.035 0.000 1.065 724 I HN 0.009 nan 8.210 nan 0.000 0.418 725 Q N 0.149 119.946 119.800 -0.005 0.000 2.172 725 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 725 Q C 2.228 178.226 176.000 -0.004 0.000 0.964 725 Q CA 1.048 56.850 55.803 -0.002 0.000 0.855 725 Q CB -0.124 28.617 28.738 0.006 0.000 0.918 725 Q HN 0.365 nan 8.270 nan 0.000 0.444 726 L N 0.737 121.958 121.223 -0.003 0.000 2.056 726 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 726 L C 2.165 179.024 176.870 -0.018 0.000 1.078 726 L CA 1.928 56.764 54.840 -0.007 0.000 0.749 726 L CB -0.772 41.286 42.059 -0.002 0.000 0.901 726 L HN 0.116 nan 8.230 nan 0.000 0.433 727 A N -0.345 122.460 122.820 -0.025 0.000 1.902 727 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 727 A C 2.381 179.947 177.584 -0.031 0.000 1.181 727 A CA 1.674 53.689 52.037 -0.036 0.000 0.623 727 A CB -0.511 18.458 19.000 -0.051 0.000 0.818 727 A HN 0.507 nan 8.150 nan 0.000 0.443 728 R N -1.098 119.389 120.500 -0.023 0.000 2.115 728 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 728 R C 2.411 178.712 176.300 0.002 0.000 1.100 728 R CA 1.214 57.312 56.100 -0.004 0.000 0.980 728 R CB -0.278 30.027 30.300 0.008 0.000 0.875 728 R HN 0.598 nan 8.270 nan 0.000 0.445 729 R N 1.233 121.732 120.500 -0.003 0.000 2.075 729 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 729 R C 2.085 178.383 176.300 -0.004 0.000 1.126 729 R CA 1.164 57.264 56.100 -0.001 0.000 0.963 729 R CB -0.119 30.180 30.300 -0.002 0.000 0.858 729 R HN 0.134 nan 8.270 nan 0.000 0.435 730 I N 0.192 120.755 120.570 -0.012 0.000 2.353 730 I HA -0.164 4.005 4.170 -0.000 0.000 0.248 730 I C 2.188 178.298 176.117 -0.011 0.000 1.119 730 I CA 0.945 62.235 61.300 -0.016 0.000 1.417 730 I CB -0.146 37.837 38.000 -0.029 0.000 1.078 730 I HN 0.173 nan 8.210 nan 0.000 0.421 731 R N 0.886 121.381 120.500 -0.008 0.000 2.241 731 R HA -0.040 4.299 4.340 -0.000 0.000 0.224 731 R C 1.167 177.473 176.300 0.010 0.000 1.101 731 R CA 0.835 56.935 56.100 0.001 0.000 0.995 731 R CB -0.213 30.091 30.300 0.006 0.000 0.870 731 R HN 0.513 nan 8.270 nan 0.000 0.463 732 G N 1.046 109.851 108.800 0.009 0.000 2.203 732 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.231 732 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.231 732 G C 0.130 175.040 174.900 0.017 0.000 1.058 732 G CA 0.121 45.228 45.100 0.011 0.000 0.781 732 G HN 0.434 nan 8.290 nan 0.000 0.496 733 E N -0.770 119.443 120.200 0.022 0.000 2.498 733 E HA 0.219 4.569 4.350 -0.000 0.000 0.203 733 E C 1.786 178.398 176.600 0.020 0.000 1.013 733 E CA 0.496 56.914 56.400 0.029 0.000 0.927 733 E CB 0.241 29.974 29.700 0.054 0.000 1.012 733 E HN 0.750 nan 8.360 nan 0.000 0.482 734 R N -1.453 119.055 120.500 0.014 0.000 2.393 734 R HA 0.262 4.602 4.340 -0.000 0.000 0.197 734 R C 0.095 176.400 176.300 0.007 0.000 0.593 734 R CA 0.081 56.188 56.100 0.011 0.000 0.811 734 R CB -0.635 29.672 30.300 0.011 0.000 1.409 734 R HN -0.001 nan 8.270 nan 0.000 0.507 735 A N 0.000 122.824 122.820 0.006 0.000 2.254 735 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 735 A CA 0.000 52.039 52.037 0.004 0.000 0.836 735 A CB 0.000 19.002 19.000 0.003 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486