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 2zc4_1_C DATA FIRST_RESID 626 DATA SEQUENCE ALEQVSQQSP YPMPSVKDIS PGDLAEELRR NLVQPIVVGT GTKIKNSSAE DATA SEQUENCE EGKNLAPNQQ VLILSDKAEE VPDMYGWTKE TAETLAKWLN IELEFQGSGS DATA SEQUENCE TVQKQDVRAN TAIKDIKKIT LTLGD 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 626 A HA 0.000 nan 4.320 nan 0.000 0.244 626 A C 0.000 177.583 177.584 -0.002 0.000 1.274 626 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 626 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 627 L N -0.808 120.414 121.223 -0.002 0.000 4.040 627 L HA -0.244 4.093 4.340 -0.005 0.000 0.410 627 L C 1.044 177.913 176.870 -0.002 0.000 1.187 627 L CA 0.896 55.734 54.840 -0.002 0.000 0.956 627 L CB -1.768 40.289 42.059 -0.004 0.000 2.022 627 L HN 0.884 nan 8.230 nan 0.000 0.897 628 E N 0.695 120.894 120.200 -0.002 0.000 2.021 628 E HA -0.161 4.186 4.350 -0.005 0.000 0.189 628 E C 2.062 178.661 176.600 -0.001 0.000 0.980 628 E CA 1.543 57.942 56.400 -0.001 0.000 0.803 628 E CB -0.117 29.582 29.700 -0.001 0.000 0.766 628 E HN 0.698 nan 8.360 nan 0.000 0.449 629 Q N 0.745 120.545 119.800 -0.001 0.000 2.297 629 Q HA -0.080 4.257 4.340 -0.005 0.000 0.208 629 Q C 0.323 176.323 176.000 -0.001 0.000 0.981 629 Q CA 0.752 56.555 55.803 -0.001 0.000 0.876 629 Q CB -0.509 28.229 28.738 -0.000 0.000 0.921 629 Q HN 0.117 nan 8.270 nan 0.000 0.446 630 V N 2.968 122.882 119.914 -0.001 0.000 2.408 630 V HA 0.122 4.239 4.120 -0.005 0.000 0.267 630 V C 0.908 177.002 176.094 -0.001 0.000 1.047 630 V CA 0.424 62.723 62.300 -0.001 0.000 0.937 630 V CB 1.137 32.959 31.823 -0.001 0.000 0.999 630 V HN 0.453 nan 8.190 nan 0.000 0.472 631 S N 2.160 117.860 115.700 -0.000 0.000 2.679 631 S HA 0.193 4.660 4.470 -0.005 0.000 0.258 631 S C 0.447 175.048 174.600 0.000 0.000 1.068 631 S CA -0.378 57.822 58.200 -0.000 0.000 1.115 631 S CB 0.107 63.307 63.200 -0.001 0.000 1.078 631 S HN 0.626 nan 8.310 nan 0.000 0.603 632 Q N 1.673 121.474 119.800 0.002 0.000 2.337 632 Q HA 0.232 4.569 4.340 -0.005 0.000 0.270 632 Q C -0.591 175.412 176.000 0.005 0.000 1.002 632 Q CA 0.442 56.247 55.803 0.003 0.000 0.888 632 Q CB 0.595 29.336 28.738 0.004 0.000 1.222 632 Q HN 0.511 nan 8.270 nan 0.000 0.400 633 Q N 1.229 121.033 119.800 0.007 0.000 2.274 633 Q HA 0.246 4.583 4.340 -0.005 0.000 0.256 633 Q C -0.592 175.418 176.000 0.017 0.000 0.927 633 Q CA -0.360 55.449 55.803 0.010 0.000 0.939 633 Q CB 1.433 30.178 28.738 0.010 0.000 1.201 633 Q HN 0.529 nan 8.270 nan 0.000 0.426 634 S N 4.059 119.770 115.700 0.019 0.000 2.568 634 S HA 0.187 4.654 4.470 -0.005 0.000 0.282 634 S C -1.835 172.796 174.600 0.052 0.000 1.338 634 S CA -0.938 57.281 58.200 0.031 0.000 1.045 634 S CB -0.007 63.210 63.200 0.028 0.000 0.873 634 S HN 0.469 nan 8.310 nan 0.000 0.516 635 P HA 0.306 nan 4.420 nan 0.000 0.277 635 P C -1.362 176.031 177.300 0.154 0.000 1.240 635 P CA -0.328 62.818 63.100 0.077 0.000 0.798 635 P CB 0.350 32.076 31.700 0.043 0.000 0.979 636 Y N 2.954 123.251 120.300 -0.004 0.000 2.298 636 Y HA 0.355 4.902 4.550 -0.006 0.000 0.322 636 Y C -2.876 173.022 175.900 -0.003 0.000 1.138 636 Y CA -2.380 55.718 58.100 -0.003 0.000 1.127 636 Y CB 1.867 40.324 38.460 -0.004 0.000 1.178 636 Y HN 0.261 nan 8.280 nan 0.000 0.428 637 P HA 0.212 nan 4.420 nan 0.000 0.276 637 P C -0.661 176.292 177.300 -0.578 0.000 1.252 637 P CA -0.559 62.314 63.100 -0.378 0.000 0.802 637 P CB 1.177 32.727 31.700 -0.250 0.000 1.035 638 M N 2.769 122.194 119.600 -0.292 0.000 2.194 638 M HA 0.308 4.785 4.480 -0.005 0.000 0.347 638 M C -2.410 173.780 176.300 -0.182 0.000 1.439 638 M CA -2.089 53.086 55.300 -0.209 0.000 1.131 638 M CB -0.237 32.311 32.600 -0.087 0.000 1.733 638 M HN 0.115 nan 8.290 nan 0.000 0.467 639 P HA 0.025 nan 4.420 nan 0.000 0.270 639 P C -0.839 176.430 177.300 -0.053 0.000 1.227 639 P CA -0.194 62.851 63.100 -0.092 0.000 0.788 639 P CB 0.477 32.158 31.700 -0.031 0.000 0.926 640 S N 0.199 115.876 115.700 -0.039 0.000 2.568 640 S HA 0.061 4.528 4.470 -0.005 0.000 0.282 640 S C 1.135 175.723 174.600 -0.021 0.000 1.338 640 S CA -0.527 57.655 58.200 -0.030 0.000 1.045 640 S CB -0.178 63.008 63.200 -0.025 0.000 0.873 640 S HN 0.271 nan 8.310 nan 0.000 0.516 641 V N 1.782 121.682 119.914 -0.023 0.000 3.649 641 V HA 0.344 4.461 4.120 -0.005 0.000 0.275 641 V C 0.496 176.575 176.094 -0.024 0.000 1.281 641 V CA 0.112 62.398 62.300 -0.023 0.000 1.143 641 V CB -1.084 30.720 31.823 -0.032 0.000 0.892 641 V HN 0.609 nan 8.190 nan 0.000 0.441 642 K N 1.200 121.587 120.400 -0.022 0.000 2.143 642 K HA 0.365 4.682 4.320 -0.005 0.000 0.272 642 K C -0.153 176.438 176.600 -0.014 0.000 1.001 642 K CA -0.234 56.041 56.287 -0.020 0.000 0.915 642 K CB 0.642 33.131 32.500 -0.020 0.000 1.047 642 K HN 0.149 nan 8.250 nan 0.000 0.458 643 D N 1.124 121.516 120.400 -0.013 0.000 2.746 643 D HA -0.210 4.427 4.640 -0.005 0.000 0.236 643 D C -0.728 175.569 176.300 -0.005 0.000 1.129 643 D CA 1.028 55.022 54.000 -0.009 0.000 0.691 643 D CB -1.079 39.716 40.800 -0.008 0.000 1.077 643 D HN 0.482 nan 8.370 nan 0.000 0.432 644 I N -0.127 120.439 120.570 -0.005 0.000 2.692 644 I HA 0.216 4.384 4.170 -0.005 0.000 0.293 644 I C -0.111 176.007 176.117 0.000 0.000 1.200 644 I CA -0.503 60.797 61.300 0.000 0.000 1.036 644 I CB 1.611 39.613 38.000 0.003 0.000 1.258 644 I HN -0.001 nan 8.210 nan 0.000 0.421 645 S N 6.116 121.818 115.700 0.004 0.000 2.576 645 S HA 0.355 4.822 4.470 -0.005 0.000 0.276 645 S C -2.035 172.571 174.600 0.010 0.000 1.339 645 S CA -0.755 57.448 58.200 0.006 0.000 1.039 645 S CB 0.924 64.130 63.200 0.009 0.000 0.902 645 S HN 0.528 nan 8.310 nan 0.000 0.516 646 P HA -0.022 nan 4.420 nan 0.000 0.217 646 P C 1.675 178.990 177.300 0.025 0.000 1.148 646 P CA 1.613 64.724 63.100 0.019 0.000 0.828 646 P CB -0.403 31.312 31.700 0.024 0.000 0.783 647 G N -0.216 108.598 108.800 0.024 0.000 2.404 647 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.215 647 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.215 647 G C 1.247 176.160 174.900 0.022 0.000 1.174 647 G CA 0.827 45.942 45.100 0.025 0.000 0.780 647 G HN 0.161 nan 8.290 nan 0.000 0.537 648 D N -0.148 120.263 120.400 0.019 0.000 2.144 648 D HA -0.082 4.555 4.640 -0.005 0.000 0.199 648 D C 2.323 178.637 176.300 0.025 0.000 0.984 648 D CA 0.452 54.464 54.000 0.019 0.000 0.834 648 D CB -0.173 40.637 40.800 0.016 0.000 0.955 648 D HN 0.247 nan 8.370 nan 0.000 0.465 649 L N 0.673 121.911 121.223 0.026 0.000 2.023 649 L HA 0.043 4.380 4.340 -0.005 0.000 0.205 649 L C 2.104 178.999 176.870 0.041 0.000 1.073 649 L CA 1.777 56.637 54.840 0.035 0.000 0.745 649 L CB -0.983 41.093 42.059 0.029 0.000 0.900 649 L HN -0.016 nan 8.230 nan 0.000 0.435 650 A N -0.662 122.179 122.820 0.035 0.000 1.927 650 A HA -0.333 3.984 4.320 -0.005 0.000 0.220 650 A C 2.324 179.924 177.584 0.027 0.000 1.185 650 A CA 2.171 54.228 52.037 0.033 0.000 0.639 650 A CB -0.910 18.109 19.000 0.031 0.000 0.820 650 A HN 0.657 nan 8.150 nan 0.000 0.451 651 E N -0.695 119.520 120.200 0.024 0.000 2.058 651 E HA -0.288 4.059 4.350 -0.005 0.000 0.194 651 E C 2.039 178.649 176.600 0.016 0.000 0.997 651 E CA 1.608 58.019 56.400 0.017 0.000 0.801 651 E CB -0.145 29.565 29.700 0.017 0.000 0.746 651 E HN 0.618 nan 8.360 nan 0.000 0.450 652 E N 0.695 120.913 120.200 0.030 0.000 2.058 652 E HA -0.182 4.165 4.350 -0.005 0.000 0.194 652 E C 2.164 178.786 176.600 0.037 0.000 0.997 652 E CA 1.263 57.689 56.400 0.043 0.000 0.801 652 E CB -0.386 29.359 29.700 0.074 0.000 0.746 652 E HN 0.325 nan 8.360 nan 0.000 0.450 653 L N -0.027 121.232 121.223 0.059 0.000 2.043 653 L HA -0.204 4.133 4.340 -0.005 0.000 0.212 653 L C 2.719 179.560 176.870 -0.049 0.000 1.075 653 L CA 1.587 56.456 54.840 0.048 0.000 0.752 653 L CB -0.379 41.725 42.059 0.075 0.000 0.891 653 L HN 0.138 nan 8.230 nan 0.000 0.432 654 R N -0.399 120.083 120.500 -0.030 0.000 2.148 654 R HA -0.080 4.257 4.340 -0.005 0.000 0.223 654 R C 2.271 178.529 176.300 -0.070 0.000 1.088 654 R CA 0.660 56.734 56.100 -0.043 0.000 0.985 654 R CB -0.155 30.135 30.300 -0.017 0.000 0.880 654 R HN 0.353 nan 8.270 nan 0.000 0.451 655 R N 0.306 120.762 120.500 -0.072 0.000 2.241 655 R HA -0.020 4.317 4.340 -0.005 0.000 0.224 655 R C 0.629 176.834 176.300 -0.158 0.000 1.101 655 R CA 0.788 56.837 56.100 -0.085 0.000 0.995 655 R CB 0.019 30.285 30.300 -0.056 0.000 0.870 655 R HN 0.280 nan 8.270 nan 0.000 0.463 656 N N 0.415 118.959 118.700 -0.260 0.000 2.351 656 N HA 0.137 4.874 4.740 -0.005 0.000 0.254 656 N C -0.068 175.245 175.510 -0.329 0.000 1.241 656 N CA 0.017 52.797 53.050 -0.450 0.000 0.883 656 N CB 1.054 38.864 38.487 -1.129 0.000 1.202 656 N HN 0.059 nan 8.380 nan 0.000 0.512 657 L N -0.939 120.177 121.223 -0.177 0.000 4.813 657 L HA -0.229 4.108 4.340 -0.005 0.000 0.434 657 L C 0.042 176.866 176.870 -0.077 0.000 1.106 657 L CA 0.457 55.234 54.840 -0.105 0.000 0.991 657 L CB -2.184 39.823 42.059 -0.087 0.000 2.005 657 L HN -0.033 nan 8.230 nan 0.000 0.817 658 V N 0.553 120.414 119.914 -0.088 0.000 2.843 658 V HA 0.005 4.123 4.120 -0.005 0.000 0.305 658 V C 1.025 177.108 176.094 -0.019 0.000 1.065 658 V CA 0.365 62.651 62.300 -0.023 0.000 1.116 658 V CB 1.220 33.062 31.823 0.032 0.000 0.968 658 V HN 0.214 nan 8.190 nan 0.000 0.487 659 Q N 4.952 124.744 119.800 -0.015 0.000 2.506 659 Q HA 0.307 4.644 4.340 -0.005 0.000 0.242 659 Q C -2.464 173.519 176.000 -0.029 0.000 1.060 659 Q CA -1.691 54.101 55.803 -0.018 0.000 0.826 659 Q CB 1.612 30.338 28.738 -0.021 0.000 1.169 659 Q HN 0.556 nan 8.270 nan 0.000 0.521 660 P HA 0.234 nan 4.420 nan 0.000 0.278 660 P C -0.518 176.766 177.300 -0.028 0.000 1.238 660 P CA -0.161 62.930 63.100 -0.015 0.000 0.794 660 P CB 1.264 32.971 31.700 0.013 0.000 0.955 661 I N 2.237 122.770 120.570 -0.061 0.000 2.448 661 I HA 0.195 4.362 4.170 -0.005 0.000 0.281 661 I C -0.051 176.079 176.117 0.022 0.000 1.027 661 I CA -1.141 60.129 61.300 -0.049 0.000 1.111 661 I CB 1.869 39.712 38.000 -0.262 0.000 1.236 661 I HN -0.030 nan 8.210 nan 0.000 0.452 662 V N 7.013 126.972 119.914 0.075 0.000 2.508 662 V HA 0.189 4.306 4.120 -0.005 0.000 0.281 662 V C 0.290 176.474 176.094 0.150 0.000 1.041 662 V CA -0.364 61.993 62.300 0.095 0.000 1.016 662 V CB 1.419 33.288 31.823 0.077 0.000 0.984 662 V HN 0.386 nan 8.190 nan 0.000 0.478 663 V N 4.955 124.968 119.914 0.165 0.000 2.384 663 V HA 0.911 5.028 4.120 -0.005 0.000 0.287 663 V C 0.606 176.784 176.094 0.140 0.000 1.020 663 V CA 0.586 63.010 62.300 0.207 0.000 0.850 663 V CB 0.727 32.724 31.823 0.290 0.000 0.987 663 V HN 1.362 nan 8.190 nan 0.000 0.436 664 G N 4.254 113.126 108.800 0.119 0.000 2.710 664 G HA2 -0.095 3.862 3.960 -0.005 0.000 0.668 664 G HA3 -0.095 3.862 3.960 -0.005 0.000 0.668 664 G C 0.241 175.177 174.900 0.061 0.000 1.320 664 G CA -0.024 45.124 45.100 0.081 0.000 0.860 664 G HN 1.311 nan 8.290 nan 0.000 0.538 665 T N -1.674 112.907 114.554 0.045 0.000 3.129 665 T HA 0.586 4.933 4.350 -0.005 0.000 0.267 665 T C 1.288 176.003 174.700 0.026 0.000 1.018 665 T CA 1.147 63.268 62.100 0.035 0.000 0.903 665 T CB 0.516 69.401 68.868 0.029 0.000 1.067 665 T HN 1.938 nan 8.240 nan 0.000 0.549 666 G N 0.438 109.252 108.800 0.024 0.000 2.594 666 G HA2 0.349 4.306 3.960 -0.005 0.000 0.243 666 G HA3 0.349 4.306 3.960 -0.005 0.000 0.243 666 G C 0.832 175.738 174.900 0.011 0.000 1.229 666 G CA 0.141 45.249 45.100 0.014 0.000 0.843 666 G HN 0.228 nan 8.290 nan 0.000 0.578 667 T N -0.381 114.176 114.554 0.005 0.000 3.035 667 T HA 0.159 4.506 4.350 -0.005 0.000 0.259 667 T C 1.050 175.749 174.700 -0.001 0.000 1.078 667 T CA 0.951 63.053 62.100 0.003 0.000 1.132 667 T CB -0.202 68.667 68.868 0.002 0.000 0.900 667 T HN 0.426 nan 8.240 nan 0.000 0.480 668 K N 0.169 120.564 120.400 -0.008 0.000 2.306 668 K HA 0.625 4.942 4.320 -0.005 0.000 0.236 668 K C -1.105 175.480 176.600 -0.025 0.000 1.013 668 K CA -0.863 55.414 56.287 -0.015 0.000 0.857 668 K CB 2.016 34.505 32.500 -0.019 0.000 1.214 668 K HN 0.079 nan 8.250 nan 0.000 0.449 669 I N 2.189 122.738 120.570 -0.035 0.000 2.307 669 I HA 0.130 4.297 4.170 -0.005 0.000 0.289 669 I C 1.130 177.194 176.117 -0.088 0.000 1.021 669 I CA -0.111 61.156 61.300 -0.054 0.000 1.224 669 I CB 1.238 39.211 38.000 -0.044 0.000 1.376 669 I HN 0.625 nan 8.210 nan 0.000 0.470 670 K N 5.026 125.353 120.400 -0.122 0.000 2.186 670 K HA 0.103 4.420 4.320 -0.005 0.000 0.202 670 K C 0.442 176.879 176.600 -0.272 0.000 1.052 670 K CA 0.886 57.071 56.287 -0.170 0.000 0.965 670 K CB 0.369 32.770 32.500 -0.166 0.000 0.746 670 K HN 0.715 nan 8.250 nan 0.000 0.457 671 N N -1.191 117.294 118.700 -0.358 0.000 3.046 671 N HA 0.107 4.844 4.740 -0.005 0.000 0.243 671 N C -2.116 173.172 175.510 -0.371 0.000 1.452 671 N CA -0.655 52.077 53.050 -0.530 0.000 0.882 671 N CB 1.929 39.701 38.487 -1.192 0.000 1.425 671 N HN 0.086 nan 8.380 nan 0.000 0.517 672 S N -0.720 114.870 115.700 -0.184 0.000 2.536 672 S HA 0.231 4.698 4.470 -0.005 0.000 0.271 672 S C 0.618 175.452 174.600 0.390 0.000 1.134 672 S CA -0.347 57.931 58.200 0.130 0.000 0.897 672 S CB 1.372 64.608 63.200 0.059 0.000 1.094 672 S HN 0.648 nan 8.310 nan 0.000 0.473 673 S N 1.178 117.147 115.700 0.448 0.000 2.442 673 S HA 0.221 4.688 4.470 -0.005 0.000 0.236 673 S C 0.804 175.488 174.600 0.140 0.000 1.007 673 S CA 0.480 58.836 58.200 0.260 0.000 0.965 673 S CB -0.485 62.724 63.200 0.015 0.000 0.773 673 S HN 1.600 nan 8.310 nan 0.000 0.504 674 A N 0.495 123.380 122.820 0.107 0.000 2.371 674 A HA 0.673 4.990 4.320 -0.005 0.000 0.311 674 A C -0.462 177.148 177.584 0.044 0.000 1.068 674 A CA -0.721 51.350 52.037 0.057 0.000 0.744 674 A CB 1.160 20.177 19.000 0.028 0.000 1.239 674 A HN 0.389 nan 8.150 nan 0.000 0.435 675 E N 1.241 121.459 120.200 0.029 0.000 2.366 675 E HA 0.167 4.514 4.350 -0.005 0.000 0.266 675 E C 0.217 176.810 176.600 -0.011 0.000 1.051 675 E CA -0.266 56.142 56.400 0.012 0.000 0.884 675 E CB 0.571 30.277 29.700 0.011 0.000 1.006 675 E HN 0.716 nan 8.360 nan 0.000 0.417 676 E N 1.957 122.144 120.200 -0.021 0.000 2.534 676 E HA -0.126 4.221 4.350 -0.005 0.000 0.264 676 E C 0.722 177.293 176.600 -0.048 0.000 0.981 676 E CA 1.091 57.466 56.400 -0.040 0.000 0.948 676 E CB 0.125 29.803 29.700 -0.037 0.000 0.934 676 E HN 0.760 nan 8.360 nan 0.000 0.459 677 G N 4.397 113.153 108.800 -0.074 0.000 2.640 677 G HA2 -0.393 3.564 3.960 -0.005 0.000 0.226 677 G HA3 -0.393 3.564 3.960 -0.005 0.000 0.226 677 G C 0.342 175.199 174.900 -0.071 0.000 1.222 677 G CA 0.385 45.441 45.100 -0.074 0.000 0.729 677 G HN 0.683 nan 8.290 nan 0.000 0.516 678 K N 1.694 122.064 120.400 -0.049 0.000 2.530 678 K HA 0.088 4.405 4.320 -0.005 0.000 0.280 678 K C 0.527 177.100 176.600 -0.045 0.000 1.004 678 K CA 0.394 56.660 56.287 -0.034 0.000 1.071 678 K CB -0.008 32.482 32.500 -0.016 0.000 0.876 678 K HN 0.442 nan 8.250 nan 0.000 0.487 679 N N 3.456 122.138 118.700 -0.030 0.000 2.479 679 N HA 0.129 4.866 4.740 -0.005 0.000 0.257 679 N C -1.192 174.325 175.510 0.012 0.000 1.232 679 N CA -0.057 52.982 53.050 -0.018 0.000 0.920 679 N CB 0.422 38.908 38.487 -0.002 0.000 1.105 679 N HN 0.404 nan 8.380 nan 0.000 0.444 680 L N 1.932 123.189 121.223 0.057 0.000 2.349 680 L HA 0.633 4.970 4.340 -0.005 0.000 0.278 680 L C 0.102 177.033 176.870 0.102 0.000 0.996 680 L CA -1.213 53.683 54.840 0.093 0.000 0.825 680 L CB 1.666 43.822 42.059 0.161 0.000 1.243 680 L HN 0.546 nan 8.230 nan 0.000 0.412 681 A N 4.323 127.175 122.820 0.054 0.000 2.366 681 A HA 0.621 4.938 4.320 -0.005 0.000 0.249 681 A C -2.334 175.266 177.584 0.026 0.000 1.084 681 A CA -1.160 50.898 52.037 0.035 0.000 0.794 681 A CB -0.320 18.689 19.000 0.015 0.000 1.034 681 A HN 0.459 nan 8.150 nan 0.000 0.491 682 P HA 0.056 nan 4.420 nan 0.000 0.265 682 P C -0.139 177.155 177.300 -0.010 0.000 1.187 682 P CA 0.473 63.568 63.100 -0.009 0.000 0.766 682 P CB 0.195 31.887 31.700 -0.012 0.000 0.820 683 N N -1.145 117.544 118.700 -0.017 0.000 2.778 683 N HA -0.221 4.516 4.740 -0.005 0.000 0.249 683 N C 0.099 175.600 175.510 -0.016 0.000 1.069 683 N CA 0.925 53.966 53.050 -0.015 0.000 0.831 683 N CB -1.518 36.962 38.487 -0.012 0.000 1.142 683 N HN 0.637 nan 8.380 nan 0.000 0.573 684 Q N 0.715 120.509 119.800 -0.011 0.000 2.332 684 Q HA 0.109 4.446 4.340 -0.005 0.000 0.263 684 Q C -0.181 175.801 176.000 -0.031 0.000 0.979 684 Q CA 0.184 55.978 55.803 -0.016 0.000 0.885 684 Q CB 0.502 29.240 28.738 -0.000 0.000 1.218 684 Q HN 0.234 nan 8.270 nan 0.000 0.405 685 Q N 2.315 122.079 119.800 -0.060 0.000 2.344 685 Q HA 0.234 4.571 4.340 -0.005 0.000 0.253 685 Q C -1.048 174.886 176.000 -0.110 0.000 1.050 685 Q CA -0.285 55.454 55.803 -0.106 0.000 0.912 685 Q CB 1.029 29.670 28.738 -0.162 0.000 1.258 685 Q HN 0.349 nan 8.270 nan 0.000 0.443 686 V N 4.386 124.251 119.914 -0.081 0.000 2.394 686 V HA 0.219 4.336 4.120 -0.005 0.000 0.282 686 V C -0.323 175.726 176.094 -0.076 0.000 1.031 686 V CA -0.738 61.532 62.300 -0.051 0.000 0.881 686 V CB 1.303 33.130 31.823 0.007 0.000 0.982 686 V HN 0.565 nan 8.190 nan 0.000 0.451 687 L N 6.862 128.045 121.223 -0.067 0.000 2.292 687 L HA 0.580 4.918 4.340 -0.005 0.000 0.284 687 L C -0.403 176.569 176.870 0.169 0.000 1.065 687 L CA 0.336 55.153 54.840 -0.039 0.000 0.806 687 L CB 0.980 42.951 42.059 -0.147 0.000 1.175 687 L HN 0.511 nan 8.230 nan 0.000 0.431 688 I N 5.819 126.473 120.570 0.139 0.000 2.410 688 I HA 0.285 4.452 4.170 -0.005 0.000 0.286 688 I C -0.981 175.212 176.117 0.128 0.000 1.009 688 I CA -0.670 60.700 61.300 0.118 0.000 1.111 688 I CB 1.770 39.805 38.000 0.058 0.000 1.262 688 I HN 0.397 nan 8.210 nan 0.000 0.443 689 L N 7.226 128.473 121.223 0.040 0.000 2.275 689 L HA 0.482 4.819 4.340 -0.005 0.000 0.288 689 L C 0.496 177.336 176.870 -0.050 0.000 1.046 689 L CA 0.316 55.154 54.840 -0.003 0.000 0.805 689 L CB 1.274 43.200 42.059 -0.220 0.000 1.193 689 L HN 0.723 nan 8.230 nan 0.000 0.426 690 S N 1.681 117.383 115.700 0.004 0.000 2.693 690 S HA 0.290 4.757 4.470 -0.005 0.000 0.276 690 S C 0.525 175.114 174.600 -0.019 0.000 1.192 690 S CA -0.191 58.005 58.200 -0.007 0.000 0.994 690 S CB 1.054 64.265 63.200 0.020 0.000 1.012 690 S HN 0.711 nan 8.310 nan 0.000 0.550 691 D N -0.755 119.632 120.400 -0.021 0.000 2.338 691 D HA 0.029 4.666 4.640 -0.005 0.000 0.239 691 D C 0.123 176.419 176.300 -0.006 0.000 1.095 691 D CA 0.341 54.328 54.000 -0.023 0.000 0.888 691 D CB -0.279 40.507 40.800 -0.024 0.000 0.899 691 D HN 0.602 nan 8.370 nan 0.000 0.525 692 K N 0.130 120.534 120.400 0.007 0.000 2.761 692 K HA 0.522 4.839 4.320 -0.005 0.000 0.257 692 K C -1.836 174.782 176.600 0.031 0.000 1.053 692 K CA -0.471 55.825 56.287 0.016 0.000 1.035 692 K CB 1.265 33.773 32.500 0.014 0.000 1.267 692 K HN -0.043 nan 8.250 nan 0.000 0.505 693 A N 4.243 127.087 122.820 0.039 0.000 2.893 693 A HA 0.305 4.622 4.320 -0.005 0.000 0.333 693 A C -0.345 177.271 177.584 0.053 0.000 1.152 693 A CA -0.506 51.567 52.037 0.059 0.000 0.782 693 A CB 0.434 19.487 19.000 0.089 0.000 1.108 693 A HN 0.827 nan 8.150 nan 0.000 0.469 694 E N 0.835 121.059 120.200 0.040 0.000 2.501 694 E HA 0.095 4.442 4.350 -0.005 0.000 0.200 694 E C -0.197 176.419 176.600 0.027 0.000 1.016 694 E CA 0.218 56.637 56.400 0.031 0.000 0.921 694 E CB 0.549 30.263 29.700 0.023 0.000 1.034 694 E HN 0.771 nan 8.360 nan 0.000 0.468 695 E N 0.358 120.577 120.200 0.032 0.000 2.299 695 E HA 0.322 4.669 4.350 -0.005 0.000 0.265 695 E C -0.666 175.946 176.600 0.020 0.000 0.911 695 E CA -0.944 55.469 56.400 0.022 0.000 0.789 695 E CB 2.709 32.421 29.700 0.020 0.000 1.246 695 E HN -0.155 nan 8.360 nan 0.000 0.427 696 V N 3.647 123.559 119.914 -0.003 0.000 2.439 696 V HA 0.136 4.253 4.120 -0.005 0.000 0.271 696 V C -1.868 174.199 176.094 -0.044 0.000 1.040 696 V CA -1.255 61.028 62.300 -0.029 0.000 1.002 696 V CB 0.058 31.851 31.823 -0.050 0.000 1.000 696 V HN 0.504 nan 8.190 nan 0.000 0.477 697 P HA 0.077 nan 4.420 nan 0.000 0.272 697 P C -0.535 176.659 177.300 -0.178 0.000 1.223 697 P CA -0.344 62.721 63.100 -0.059 0.000 0.784 697 P CB 0.748 32.454 31.700 0.010 0.000 0.923 698 D N 2.090 122.424 120.400 -0.109 0.000 2.342 698 D HA 0.087 4.725 4.640 -0.005 0.000 0.260 698 D C 0.687 176.802 176.300 -0.308 0.000 1.278 698 D CA 0.170 54.090 54.000 -0.135 0.000 0.910 698 D CB 0.057 40.843 40.800 -0.024 0.000 1.079 698 D HN 0.198 nan 8.370 nan 0.000 0.496 699 M N 3.292 122.557 119.600 -0.558 0.000 2.494 699 M HA 0.042 4.519 4.480 -0.005 0.000 0.232 699 M C 0.025 176.027 176.300 -0.498 0.000 1.137 699 M CA -0.452 54.127 55.300 -1.202 0.000 1.012 699 M CB 0.085 31.978 32.600 -1.178 0.000 1.567 699 M HN 0.360 nan 8.290 nan 0.000 0.486 700 Y N 1.058 121.225 120.300 -0.223 0.000 2.717 700 Y HA 0.184 4.731 4.550 -0.006 0.000 0.330 700 Y C 1.321 177.289 175.900 0.113 0.000 1.217 700 Y CA 1.561 59.639 58.100 -0.035 0.000 1.506 700 Y CB 0.395 38.846 38.460 -0.016 0.000 1.268 700 Y HN 0.492 nan 8.280 nan 0.000 0.561 701 G N 3.253 111.839 108.800 -0.356 0.000 2.234 701 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.260 701 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.260 701 G C -0.158 174.829 174.900 0.145 0.000 0.987 701 G CA -0.010 45.028 45.100 -0.104 0.000 0.625 701 G HN 0.634 nan 8.290 nan 0.000 0.532 702 W N 2.580 123.837 121.300 -0.072 0.000 2.193 702 W HA 0.493 5.148 4.660 -0.008 0.000 0.338 702 W C 1.487 177.980 176.519 -0.043 0.000 1.310 702 W CA 0.362 57.687 57.345 -0.033 0.000 1.243 702 W CB 0.003 29.460 29.460 -0.006 0.000 1.165 702 W HN 0.438 nan 8.180 nan 0.000 0.566 703 T N -0.354 114.282 114.554 0.137 0.000 2.868 703 T HA 0.108 4.455 4.350 -0.005 0.000 0.292 703 T C 1.236 175.995 174.700 0.098 0.000 1.028 703 T CA -0.590 61.544 62.100 0.058 0.000 1.059 703 T CB 1.163 70.021 68.868 -0.018 0.000 0.991 703 T HN 0.561 nan 8.240 nan 0.000 0.531 704 K N 0.382 120.791 120.400 0.014 0.000 2.103 704 K HA -0.222 4.095 4.320 -0.005 0.000 0.207 704 K C 2.165 178.761 176.600 -0.007 0.000 1.048 704 K CA 1.889 58.147 56.287 -0.049 0.000 0.930 704 K CB -0.147 32.153 32.500 -0.333 0.000 0.716 704 K HN 0.856 nan 8.250 nan 0.000 0.444 705 E N -0.595 119.579 120.200 -0.044 0.000 2.072 705 E HA -0.126 4.222 4.350 -0.005 0.000 0.191 705 E C 1.516 178.075 176.600 -0.067 0.000 0.985 705 E CA 1.659 58.023 56.400 -0.060 0.000 0.801 705 E CB 0.146 29.799 29.700 -0.077 0.000 0.750 705 E HN 0.305 nan 8.360 nan 0.000 0.452 706 T N 0.452 114.969 114.554 -0.061 0.000 2.777 706 T HA -0.097 4.250 4.350 -0.005 0.000 0.266 706 T C 1.870 176.584 174.700 0.022 0.000 1.040 706 T CA 1.074 63.078 62.100 -0.161 0.000 1.141 706 T CB -0.289 68.374 68.868 -0.342 0.000 0.868 706 T HN 0.299 nan 8.240 nan 0.000 0.444 707 A N 1.871 124.877 122.820 0.310 0.000 1.883 707 A HA -0.170 4.147 4.320 -0.005 0.000 0.217 707 A C 2.196 179.891 177.584 0.185 0.000 1.186 707 A CA 1.779 54.063 52.037 0.411 0.000 0.624 707 A CB -0.645 18.590 19.000 0.391 0.000 0.822 707 A HN 0.562 nan 8.150 nan 0.000 0.444 708 E N -0.854 119.425 120.200 0.131 0.000 2.204 708 E HA -0.099 4.249 4.350 -0.005 0.000 0.194 708 E C 2.012 178.542 176.600 -0.116 0.000 0.989 708 E CA 1.406 57.835 56.400 0.049 0.000 0.824 708 E CB -0.239 29.500 29.700 0.065 0.000 0.756 708 E HN 0.654 nan 8.360 nan 0.000 0.477 709 T N 1.362 115.767 114.554 -0.248 0.000 2.746 709 T HA -0.149 4.198 4.350 -0.005 0.000 0.267 709 T C 1.832 175.985 174.700 -0.912 0.000 1.039 709 T CA 0.803 62.541 62.100 -0.602 0.000 1.142 709 T CB -0.176 68.284 68.868 -0.681 0.000 0.866 709 T HN 0.068 nan 8.240 nan 0.000 0.444 710 L N 1.202 122.133 121.223 -0.486 0.000 2.093 710 L HA 0.144 4.481 4.340 -0.005 0.000 0.208 710 L C 2.577 179.443 176.870 -0.006 0.000 1.085 710 L CA 1.546 56.287 54.840 -0.165 0.000 0.755 710 L CB -0.892 41.295 42.059 0.213 0.000 0.904 710 L HN 0.216 nan 8.230 nan 0.000 0.435 711 A N -0.377 122.429 122.820 -0.023 0.000 1.851 711 A HA -0.284 4.033 4.320 -0.005 0.000 0.216 711 A C 2.449 180.053 177.584 0.034 0.000 1.195 711 A CA 2.094 54.142 52.037 0.019 0.000 0.622 711 A CB -0.785 18.225 19.000 0.017 0.000 0.831 711 A HN 0.443 nan 8.150 nan 0.000 0.444 712 K N -1.491 118.896 120.400 -0.021 0.000 2.127 712 K HA -0.228 4.089 4.320 -0.005 0.000 0.208 712 K C 1.863 178.578 176.600 0.191 0.000 1.047 712 K CA 1.878 58.189 56.287 0.040 0.000 0.927 712 K CB -0.261 32.228 32.500 -0.018 0.000 0.716 712 K HN 0.693 nan 8.250 nan 0.000 0.450 713 W N 0.570 121.898 121.300 0.047 0.000 2.379 713 W HA -0.065 4.598 4.660 0.005 0.000 0.307 713 W C 1.806 178.348 176.519 0.037 0.000 1.200 713 W CA 0.640 58.009 57.345 0.040 0.000 1.297 713 W CB -0.719 28.768 29.460 0.046 0.000 1.140 713 W HN 0.025 nan 8.180 nan 0.000 0.507 714 L N 0.761 122.152 121.223 0.280 0.000 2.607 714 L HA 0.084 4.421 4.340 -0.005 0.000 0.228 714 L C 0.340 177.276 176.870 0.110 0.000 1.123 714 L CA 0.091 55.034 54.840 0.171 0.000 0.890 714 L CB -0.810 41.344 42.059 0.157 0.000 1.103 714 L HN -0.027 nan 8.230 nan 0.000 0.468 715 N N 1.958 120.722 118.700 0.107 0.000 2.648 715 N HA -0.211 4.526 4.740 -0.005 0.000 0.265 715 N C -0.793 174.745 175.510 0.047 0.000 1.100 715 N CA 0.611 53.703 53.050 0.070 0.000 0.715 715 N CB -0.903 37.622 38.487 0.063 0.000 0.881 715 N HN 0.536 nan 8.380 nan 0.000 0.548 716 I N -2.438 118.154 120.570 0.038 0.000 2.722 716 I HA 0.533 4.700 4.170 -0.005 0.000 0.295 716 I C -0.073 176.045 176.117 0.001 0.000 1.161 716 I CA -1.137 60.172 61.300 0.015 0.000 1.032 716 I CB 2.059 40.063 38.000 0.008 0.000 1.244 716 I HN -0.000 nan 8.210 nan 0.000 0.421 717 E N 4.015 124.208 120.200 -0.012 0.000 2.354 717 E HA 0.495 4.842 4.350 -0.005 0.000 0.269 717 E C -1.321 175.241 176.600 -0.064 0.000 1.036 717 E CA -0.460 55.927 56.400 -0.022 0.000 0.876 717 E CB 1.461 31.150 29.700 -0.018 0.000 1.009 717 E HN 0.333 nan 8.360 nan 0.000 0.416 718 L N 2.589 123.766 121.223 -0.077 0.000 2.381 718 L HA 0.289 4.626 4.340 -0.005 0.000 0.274 718 L C -0.527 176.197 176.870 -0.243 0.000 0.988 718 L CA -0.126 54.586 54.840 -0.214 0.000 0.824 718 L CB 1.828 43.750 42.059 -0.229 0.000 1.263 718 L HN 0.507 nan 8.230 nan 0.000 0.410 719 E N 2.805 122.801 120.200 -0.339 0.000 2.183 719 E HA 0.535 4.882 4.350 -0.005 0.000 0.271 719 E C -1.563 174.802 176.600 -0.393 0.000 0.919 719 E CA -0.552 55.717 56.400 -0.217 0.000 0.781 719 E CB 1.205 30.842 29.700 -0.105 0.000 1.140 719 E HN 0.337 nan 8.360 nan 0.000 0.402 720 F N 1.844 121.788 119.950 -0.011 0.000 2.492 720 F HA 0.406 4.930 4.527 -0.005 0.000 0.327 720 F C 0.191 175.985 175.800 -0.011 0.000 1.079 720 F CA -0.570 57.423 58.000 -0.012 0.000 0.967 720 F CB 1.994 40.987 39.000 -0.012 0.000 1.169 720 F HN 0.329 nan 8.300 nan 0.000 0.472 721 Q N 0.969 120.867 119.800 0.165 0.000 2.331 721 Q HA 0.610 4.947 4.340 -0.005 0.000 0.272 721 Q C -0.319 175.728 176.000 0.079 0.000 1.062 721 Q CA -0.866 54.991 55.803 0.090 0.000 0.806 721 Q CB 2.640 31.403 28.738 0.042 0.000 1.312 721 Q HN 1.017 nan 8.270 nan 0.000 0.431 722 G N 1.248 110.081 108.800 0.055 0.000 2.814 722 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.677 722 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.677 722 G C -0.331 174.589 174.900 0.034 0.000 1.429 722 G CA -0.230 44.894 45.100 0.039 0.000 0.868 722 G HN 0.816 nan 8.290 nan 0.000 0.553 723 S N -0.106 115.604 115.700 0.016 0.000 2.730 723 S HA 1.047 5.514 4.470 -0.005 0.000 0.284 723 S C 0.717 175.315 174.600 -0.003 0.000 1.153 723 S CA 0.698 58.898 58.200 -0.000 0.000 0.995 723 S CB 1.941 65.138 63.200 -0.006 0.000 1.058 723 S HN 2.978 nan 8.310 nan 0.000 0.552 724 G N 0.330 109.118 108.800 -0.019 0.000 2.340 724 G HA2 0.164 4.121 3.960 -0.005 0.000 0.527 724 G HA3 0.164 4.121 3.960 -0.005 0.000 0.527 724 G C 0.211 175.089 174.900 -0.036 0.000 1.381 724 G CA -0.132 44.955 45.100 -0.022 0.000 1.001 724 G HN 0.910 nan 8.290 nan 0.000 0.626 725 S N -0.836 114.843 115.700 -0.035 0.000 2.338 725 S HA 0.185 4.652 4.470 -0.005 0.000 0.218 725 S C 1.530 176.107 174.600 -0.039 0.000 1.032 725 S CA 2.143 60.319 58.200 -0.041 0.000 0.999 725 S CB -0.355 62.825 63.200 -0.033 0.000 0.905 725 S HN 1.770 nan 8.310 nan 0.000 0.439 726 T N -0.684 113.844 114.554 -0.044 0.000 2.926 726 T HA 0.654 5.001 4.350 -0.005 0.000 0.289 726 T C -0.240 174.421 174.700 -0.065 0.000 1.054 726 T CA -0.942 61.132 62.100 -0.043 0.000 1.015 726 T CB 1.249 70.073 68.868 -0.074 0.000 1.167 726 T HN -0.052 nan 8.240 nan 0.000 0.526 727 V N 2.509 122.395 119.914 -0.047 0.000 2.763 727 V HA 0.114 4.231 4.120 -0.005 0.000 0.306 727 V C 0.879 176.806 176.094 -0.279 0.000 1.059 727 V CA 0.237 62.493 62.300 -0.074 0.000 1.138 727 V CB 0.709 32.508 31.823 -0.038 0.000 0.940 727 V HN 0.928 nan 8.190 nan 0.000 0.489 728 Q N 2.434 122.160 119.800 -0.124 0.000 2.210 728 Q HA 0.330 4.667 4.340 -0.005 0.000 0.252 728 Q C 0.256 176.385 176.000 0.216 0.000 0.811 728 Q CA 0.132 55.919 55.803 -0.026 0.000 0.953 728 Q CB 1.442 30.205 28.738 0.042 0.000 1.136 728 Q HN 0.749 nan 8.270 nan 0.000 0.491 729 K N 0.839 121.297 120.400 0.097 0.000 2.578 729 K HA 0.220 4.537 4.320 -0.005 0.000 0.269 729 K C -1.751 174.850 176.600 0.001 0.000 0.941 729 K CA -0.297 56.032 56.287 0.071 0.000 0.847 729 K CB 1.800 34.331 32.500 0.052 0.000 1.397 729 K HN -0.069 nan 8.250 nan 0.000 0.422 730 Q N 2.043 121.829 119.800 -0.023 0.000 2.372 730 Q HA 0.265 4.602 4.340 -0.005 0.000 0.273 730 Q C -0.427 175.537 176.000 -0.059 0.000 1.078 730 Q CA -0.789 54.972 55.803 -0.069 0.000 0.806 730 Q CB 2.070 30.745 28.738 -0.105 0.000 1.332 730 Q HN 0.688 nan 8.270 nan 0.000 0.435 731 D N 1.383 121.741 120.400 -0.070 0.000 2.162 731 D HA -0.058 4.579 4.640 -0.005 0.000 0.203 731 D C 0.523 176.791 176.300 -0.053 0.000 0.967 731 D CA 0.501 54.468 54.000 -0.055 0.000 0.840 731 D CB -0.010 40.755 40.800 -0.057 0.000 0.972 731 D HN 0.284 nan 8.370 nan 0.000 0.482 732 V N 1.644 121.519 119.914 -0.066 0.000 2.432 732 V HA 0.168 4.285 4.120 -0.005 0.000 0.271 732 V C 0.747 176.805 176.094 -0.060 0.000 1.046 732 V CA -0.793 61.472 62.300 -0.059 0.000 0.945 732 V CB 0.772 32.557 31.823 -0.062 0.000 0.992 732 V HN 0.080 nan 8.190 nan 0.000 0.471 733 R N 3.639 124.111 120.500 -0.047 0.000 2.537 733 R HA 0.419 4.756 4.340 -0.005 0.000 0.280 733 R C 0.480 176.751 176.300 -0.049 0.000 1.058 733 R CA -0.047 56.026 56.100 -0.045 0.000 1.057 733 R CB 0.493 30.773 30.300 -0.034 0.000 0.973 733 R HN 0.904 nan 8.270 nan 0.000 0.438 734 A N 3.991 126.779 122.820 -0.055 0.000 2.540 734 A HA 0.062 4.379 4.320 -0.005 0.000 0.239 734 A C 0.175 177.740 177.584 -0.032 0.000 1.061 734 A CA 0.190 52.194 52.037 -0.053 0.000 0.758 734 A CB 0.054 19.020 19.000 -0.056 0.000 0.991 734 A HN 1.052 nan 8.150 nan 0.000 0.502 735 N N -0.785 117.901 118.700 -0.023 0.000 2.997 735 N HA -0.127 4.610 4.740 -0.005 0.000 0.214 735 N C 0.080 175.585 175.510 -0.009 0.000 0.904 735 N CA 1.544 54.588 53.050 -0.010 0.000 1.021 735 N CB -2.090 36.392 38.487 -0.008 0.000 1.040 735 N HN 0.778 nan 8.380 nan 0.000 0.573 736 T N 0.521 115.066 114.554 -0.015 0.000 2.868 736 T HA 0.606 4.953 4.350 -0.005 0.000 0.292 736 T C 0.977 175.673 174.700 -0.007 0.000 1.028 736 T CA 0.109 62.202 62.100 -0.012 0.000 1.059 736 T CB 1.286 70.143 68.868 -0.018 0.000 0.991 736 T HN 0.425 nan 8.240 nan 0.000 0.531 737 A N 1.070 123.888 122.820 -0.003 0.000 2.520 737 A HA 0.280 4.597 4.320 -0.005 0.000 0.235 737 A C 1.213 178.798 177.584 0.002 0.000 1.065 737 A CA -0.339 51.699 52.037 0.002 0.000 0.764 737 A CB -0.326 18.676 19.000 0.002 0.000 1.002 737 A HN 0.881 nan 8.150 nan 0.000 0.502 738 I N 0.868 121.444 120.570 0.010 0.000 3.035 738 I HA -0.004 4.163 4.170 -0.005 0.000 0.271 738 I C 2.127 178.252 176.117 0.014 0.000 1.190 738 I CA 1.093 62.401 61.300 0.013 0.000 1.472 738 I CB -0.090 37.926 38.000 0.028 0.000 1.116 738 I HN 0.793 nan 8.210 nan 0.000 0.443 739 K N -0.330 120.078 120.400 0.014 0.000 2.211 739 K HA -0.115 4.202 4.320 -0.005 0.000 0.204 739 K C 1.272 177.878 176.600 0.009 0.000 1.047 739 K CA 1.821 58.116 56.287 0.014 0.000 0.935 739 K CB -0.607 31.900 32.500 0.012 0.000 0.728 739 K HN 0.177 nan 8.250 nan 0.000 0.452 740 D N 0.066 120.469 120.400 0.005 0.000 2.346 740 D HA 0.073 4.710 4.640 -0.005 0.000 0.206 740 D C 0.022 176.322 176.300 -0.001 0.000 1.001 740 D CA 0.166 54.167 54.000 0.002 0.000 0.871 740 D CB 0.164 40.963 40.800 -0.001 0.000 0.943 740 D HN 0.121 nan 8.370 nan 0.000 0.518 741 I N 1.352 121.921 120.570 -0.002 0.000 2.496 741 I HA 0.029 4.196 4.170 -0.005 0.000 0.285 741 I C 1.405 177.520 176.117 -0.004 0.000 1.080 741 I CA 0.280 61.576 61.300 -0.008 0.000 1.404 741 I CB 1.125 39.117 38.000 -0.013 0.000 1.403 741 I HN -0.224 nan 8.210 nan 0.000 0.539 742 K N 4.217 124.611 120.400 -0.010 0.000 2.474 742 K HA 0.220 4.537 4.320 -0.005 0.000 0.204 742 K C 0.358 176.947 176.600 -0.019 0.000 1.220 742 K CA 0.251 56.533 56.287 -0.008 0.000 0.966 742 K CB 1.123 33.620 32.500 -0.004 0.000 1.049 742 K HN 0.453 nan 8.250 nan 0.000 0.554 743 K N 1.130 121.511 120.400 -0.031 0.000 2.535 743 K HA 0.440 4.757 4.320 -0.005 0.000 0.250 743 K C -1.301 175.259 176.600 -0.067 0.000 0.948 743 K CA -0.329 55.930 56.287 -0.048 0.000 0.796 743 K CB 1.354 33.829 32.500 -0.042 0.000 1.216 743 K HN -0.131 nan 8.250 nan 0.000 0.432 744 I N 2.066 122.577 120.570 -0.098 0.000 2.603 744 I HA 0.374 4.541 4.170 -0.005 0.000 0.300 744 I C -0.487 175.524 176.117 -0.178 0.000 1.017 744 I CA -0.912 60.313 61.300 -0.125 0.000 1.098 744 I CB 2.465 40.382 38.000 -0.137 0.000 1.279 744 I HN 0.492 nan 8.210 nan 0.000 0.437 745 T N 5.994 120.446 114.554 -0.169 0.000 2.812 745 T HA 0.655 5.002 4.350 -0.005 0.000 0.282 745 T C -0.461 174.122 174.700 -0.195 0.000 0.990 745 T CA -0.538 61.444 62.100 -0.196 0.000 0.960 745 T CB 1.168 69.965 68.868 -0.119 0.000 0.948 745 T HN 0.249 nan 8.240 nan 0.000 0.438 746 L N 2.226 123.283 121.223 -0.276 0.000 2.342 746 L HA 0.689 5.026 4.340 -0.005 0.000 0.271 746 L C 0.204 177.050 176.870 -0.041 0.000 1.008 746 L CA -0.932 53.800 54.840 -0.179 0.000 0.818 746 L CB 1.961 43.873 42.059 -0.245 0.000 1.296 746 L HN 0.528 nan 8.230 nan 0.000 0.427 747 T N 3.019 117.580 114.554 0.012 0.000 2.823 747 T HA 0.573 4.920 4.350 -0.005 0.000 0.279 747 T C -0.393 174.348 174.700 0.068 0.000 0.998 747 T CA -0.574 61.556 62.100 0.051 0.000 0.994 747 T CB 1.451 70.338 68.868 0.032 0.000 0.960 747 T HN 0.102 nan 8.240 nan 0.000 0.448 748 L N 2.333 123.605 121.223 0.082 0.000 2.344 748 L HA 0.847 5.184 4.340 -0.005 0.000 0.272 748 L C 0.800 177.680 176.870 0.017 0.000 1.035 748 L CA -0.262 54.608 54.840 0.049 0.000 0.807 748 L CB 1.095 43.184 42.059 0.050 0.000 1.237 748 L HN 0.878 nan 8.230 nan 0.000 0.442 749 G N -0.136 108.659 108.800 -0.009 0.000 2.694 749 G HA2 0.649 4.606 3.960 -0.005 0.000 0.290 749 G HA3 0.649 4.606 3.960 -0.005 0.000 0.290 749 G C -1.535 173.358 174.900 -0.013 0.000 1.386 749 G CA -0.311 44.786 45.100 -0.005 0.000 0.872 749 G HN 0.621 nan 8.290 nan 0.000 0.475 750 D N 0.000 120.399 120.400 -0.002 0.000 6.856 750 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 750 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 750 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683