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 3owt_1_B DATA FIRST_RESID 676 DATA SEQUENCE DFSNEDIYDN IDPDTISFPP KIATTDLFLP LFFHFGSTRQ FMDKLHEVIS DATA SEQUENCE GDYEPSQAEK LVQDLCDETG IRKNFSTSIL TCLSGDLMVF PRYFLNMFKD DATA SEQUENCE NVNPPPNVPG IWTHDDDESL KSNDQEQIRK LVKKHGTGRM EMRKRFFE 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 676 D HA 0.000 nan 4.640 nan 0.000 0.175 676 D C 0.000 176.152 176.300 -0.247 0.000 2.045 676 D CA 0.000 53.877 54.000 -0.205 0.000 0.868 676 D CB 0.000 40.732 40.800 -0.113 0.000 0.688 677 F N 0.780 120.739 119.950 0.016 0.000 2.377 677 F HA 0.585 5.111 4.527 -0.002 0.000 0.328 677 F C 0.824 176.636 175.800 0.021 0.000 1.094 677 F CA -0.071 57.939 58.000 0.017 0.000 1.093 677 F CB 1.801 40.808 39.000 0.012 0.000 1.214 677 F HN 0.263 nan 8.300 nan 0.000 0.518 678 S N 1.078 116.923 115.700 0.241 0.000 2.562 678 S HA 0.177 4.646 4.470 -0.002 0.000 0.274 678 S C 0.069 174.747 174.600 0.131 0.000 1.160 678 S CA -0.986 57.302 58.200 0.147 0.000 0.933 678 S CB 0.669 63.932 63.200 0.105 0.000 1.100 678 S HN 0.664 nan 8.310 nan 0.000 0.468 679 N N 3.466 122.225 118.700 0.098 0.000 2.573 679 N HA -0.072 4.667 4.740 -0.002 0.000 0.187 679 N C 0.725 176.302 175.510 0.111 0.000 1.107 679 N CA 0.841 53.938 53.050 0.077 0.000 0.918 679 N CB -0.319 38.198 38.487 0.049 0.000 0.966 679 N HN 0.793 nan 8.380 nan 0.000 0.448 680 E N 0.075 120.363 120.200 0.148 0.000 2.427 680 E HA -0.129 4.220 4.350 -0.002 0.000 0.196 680 E C 0.612 177.347 176.600 0.226 0.000 1.028 680 E CA 0.765 57.316 56.400 0.252 0.000 0.864 680 E CB -0.098 29.698 29.700 0.160 0.000 0.813 680 E HN 0.657 nan 8.360 nan 0.000 0.514 681 D N 1.426 121.904 120.400 0.129 0.000 2.265 681 D HA -0.212 4.427 4.640 -0.002 0.000 0.208 681 D C 1.946 178.273 176.300 0.045 0.000 0.977 681 D CA 0.723 54.782 54.000 0.098 0.000 0.871 681 D CB -0.682 40.177 40.800 0.097 0.000 0.925 681 D HN 0.469 nan 8.370 nan 0.000 0.485 682 I N -2.855 117.688 120.570 -0.045 0.000 2.756 682 I HA -0.152 4.016 4.170 -0.002 0.000 0.262 682 I C 1.302 177.258 176.117 -0.269 0.000 1.225 682 I CA 0.753 61.939 61.300 -0.190 0.000 1.472 682 I CB -0.616 37.190 38.000 -0.323 0.000 1.094 682 I HN -0.156 nan 8.210 nan 0.000 0.454 683 Y N 1.504 121.815 120.300 0.018 0.000 2.490 683 Y HA 0.027 4.576 4.550 -0.002 0.000 0.285 683 Y C 1.931 177.854 175.900 0.037 0.000 1.117 683 Y CA 0.638 58.746 58.100 0.013 0.000 1.262 683 Y CB -0.144 38.309 38.460 -0.010 0.000 1.043 683 Y HN 0.205 nan 8.280 nan 0.000 0.553 684 D N -0.644 119.856 120.400 0.166 0.000 2.355 684 D HA -0.048 4.591 4.640 -0.002 0.000 0.206 684 D C 0.678 177.048 176.300 0.117 0.000 1.010 684 D CA 0.603 54.691 54.000 0.146 0.000 0.875 684 D CB -0.172 40.710 40.800 0.138 0.000 0.966 684 D HN 0.477 nan 8.370 nan 0.000 0.512 685 N N 0.531 119.277 118.700 0.077 0.000 2.273 685 N HA 0.060 4.798 4.740 -0.002 0.000 0.231 685 N C 0.138 175.680 175.510 0.054 0.000 1.134 685 N CA -0.219 52.867 53.050 0.061 0.000 0.856 685 N CB -0.356 38.156 38.487 0.042 0.000 1.068 685 N HN 0.042 nan 8.380 nan 0.000 0.510 686 I N 0.702 121.313 120.570 0.068 0.000 2.683 686 I HA -0.076 4.093 4.170 -0.002 0.000 0.286 686 I C 0.355 176.525 176.117 0.088 0.000 1.175 686 I CA 0.070 61.413 61.300 0.071 0.000 1.429 686 I CB 0.254 38.311 38.000 0.094 0.000 1.371 686 I HN 0.118 nan 8.210 nan 0.000 0.569 687 D N 9.367 129.810 120.400 0.072 0.000 2.325 687 D HA 0.153 4.792 4.640 -0.002 0.000 0.251 687 D C -1.584 174.773 176.300 0.094 0.000 1.196 687 D CA -2.287 51.755 54.000 0.070 0.000 0.866 687 D CB 1.394 42.223 40.800 0.048 0.000 1.101 687 D HN 0.174 nan 8.370 nan 0.000 0.476 688 P HA -0.090 nan 4.420 nan 0.000 0.220 688 P C 0.542 177.903 177.300 0.102 0.000 1.148 688 P CA 0.728 63.912 63.100 0.139 0.000 0.803 688 P CB 0.325 32.105 31.700 0.133 0.000 0.782 689 D N -0.841 119.599 120.400 0.067 0.000 2.309 689 D HA -0.094 4.545 4.640 -0.002 0.000 0.212 689 D C 1.647 177.982 176.300 0.057 0.000 0.968 689 D CA 1.582 55.612 54.000 0.050 0.000 0.882 689 D CB -0.689 40.130 40.800 0.032 0.000 0.918 689 D HN 0.332 nan 8.370 nan 0.000 0.503 690 T N -1.875 112.720 114.554 0.068 0.000 3.129 690 T HA 0.129 4.478 4.350 -0.002 0.000 0.251 690 T C 0.971 175.719 174.700 0.080 0.000 1.117 690 T CA -0.142 61.997 62.100 0.065 0.000 1.034 690 T CB -0.033 68.870 68.868 0.059 0.000 0.968 690 T HN -0.007 nan 8.240 nan 0.000 0.526 691 I N 3.445 124.077 120.570 0.104 0.000 2.330 691 I HA 0.283 4.452 4.170 -0.002 0.000 0.286 691 I C 0.322 176.499 176.117 0.099 0.000 1.025 691 I CA -0.846 60.525 61.300 0.119 0.000 1.197 691 I CB 1.342 39.458 38.000 0.194 0.000 1.358 691 I HN 0.219 nan 8.210 nan 0.000 0.467 692 S N 5.732 121.471 115.700 0.065 0.000 2.562 692 S HA 0.356 4.825 4.470 -0.002 0.000 0.281 692 S C -0.669 173.959 174.600 0.047 0.000 1.333 692 S CA -0.329 57.906 58.200 0.059 0.000 1.052 692 S CB 0.886 64.103 63.200 0.030 0.000 0.884 692 S HN 0.420 nan 8.310 nan 0.000 0.506 693 F N 2.512 122.409 119.950 -0.088 0.000 2.495 693 F HA 0.608 5.135 4.527 -0.000 0.000 0.327 693 F C -2.388 173.353 175.800 -0.098 0.000 1.103 693 F CA -2.116 55.794 58.000 -0.150 0.000 0.949 693 F CB 1.325 40.226 39.000 -0.165 0.000 1.142 693 F HN 0.480 nan 8.300 nan 0.000 0.457 694 P HA 0.371 nan 4.420 nan 0.000 0.279 694 P C -2.792 174.133 177.300 -0.625 0.000 1.239 694 P CA -1.414 60.870 63.100 -1.359 0.000 0.789 694 P CB 0.196 31.387 31.700 -0.850 0.000 0.933 695 P HA 0.089 nan 4.420 nan 0.000 0.271 695 P C 0.789 177.968 177.300 -0.201 0.000 1.218 695 P CA -0.235 62.648 63.100 -0.361 0.000 0.780 695 P CB 0.562 31.957 31.700 -0.507 0.000 0.901 696 K N 1.826 122.178 120.400 -0.079 0.000 2.074 696 K HA -0.147 4.172 4.320 -0.002 0.000 0.209 696 K C 1.683 178.301 176.600 0.030 0.000 1.048 696 K CA 1.379 57.655 56.287 -0.019 0.000 0.926 696 K CB -0.998 31.504 32.500 0.003 0.000 0.713 696 K HN 0.429 nan 8.250 nan 0.000 0.444 697 I N 0.929 121.544 120.570 0.074 0.000 2.756 697 I HA -0.112 4.057 4.170 -0.002 0.000 0.262 697 I C 0.271 176.512 176.117 0.207 0.000 1.225 697 I CA 0.332 61.723 61.300 0.152 0.000 1.472 697 I CB -0.175 37.966 38.000 0.236 0.000 1.094 697 I HN -0.002 nan 8.210 nan 0.000 0.454 698 A N 1.103 123.997 122.820 0.122 0.000 2.671 698 A HA 0.426 4.745 4.320 -0.002 0.000 0.306 698 A C 0.616 178.387 177.584 0.312 0.000 1.473 698 A CA 0.060 52.163 52.037 0.111 0.000 1.155 698 A CB -1.162 17.544 19.000 -0.490 0.000 1.123 698 A HN 0.449 nan 8.150 nan 0.000 0.545 699 T N -1.163 113.605 114.554 0.357 0.000 2.902 699 T HA 0.411 4.760 4.350 -0.002 0.000 0.280 699 T C 1.347 176.280 174.700 0.388 0.000 0.992 699 T CA 0.188 62.459 62.100 0.286 0.000 1.015 699 T CB 1.078 70.020 68.868 0.124 0.000 1.044 699 T HN 0.741 nan 8.240 nan 0.000 0.520 700 T N -1.894 112.806 114.554 0.244 0.000 3.072 700 T HA -0.089 4.260 4.350 -0.002 0.000 0.266 700 T C 1.293 176.083 174.700 0.151 0.000 1.127 700 T CA 0.943 63.190 62.100 0.246 0.000 1.107 700 T CB -0.548 68.360 68.868 0.067 0.000 0.910 700 T HN 0.793 nan 8.240 nan 0.000 0.513 701 D N 1.043 121.488 120.400 0.075 0.000 2.347 701 D HA -0.007 4.632 4.640 -0.002 0.000 0.215 701 D C 1.732 177.988 176.300 -0.073 0.000 0.976 701 D CA 0.274 54.276 54.000 0.003 0.000 0.884 701 D CB -0.209 40.575 40.800 -0.027 0.000 0.915 701 D HN 0.462 nan 8.370 nan 0.000 0.526 702 L N -1.782 119.384 121.223 -0.094 0.000 2.500 702 L HA 0.281 4.620 4.340 -0.002 0.000 0.219 702 L C 0.183 176.790 176.870 -0.439 0.000 1.057 702 L CA 0.151 54.749 54.840 -0.403 0.000 0.854 702 L CB 0.263 41.930 42.059 -0.652 0.000 1.078 702 L HN -0.174 nan 8.230 nan 0.000 0.480 703 F N -0.644 119.311 119.950 0.008 0.000 2.603 703 F HA 0.560 5.085 4.527 -0.003 0.000 0.317 703 F C -0.200 175.692 175.800 0.152 0.000 1.066 703 F CA -0.747 57.210 58.000 -0.071 0.000 0.941 703 F CB 1.683 40.300 39.000 -0.639 0.000 1.291 703 F HN -0.329 nan 8.300 nan 0.000 0.472 704 L N 2.146 123.582 121.223 0.354 0.000 2.331 704 L HA 0.471 4.810 4.340 -0.002 0.000 0.268 704 L C -1.666 175.438 176.870 0.390 0.000 1.015 704 L CA -1.762 53.275 54.840 0.328 0.000 0.807 704 L CB 1.235 43.428 42.059 0.225 0.000 1.293 704 L HN 0.345 nan 8.230 nan 0.000 0.451 705 P HA -0.224 nan 4.420 nan 0.000 0.216 705 P C 1.751 179.097 177.300 0.077 0.000 1.154 705 P CA 1.281 64.492 63.100 0.185 0.000 0.865 705 P CB 0.166 31.936 31.700 0.117 0.000 0.789 706 L N -1.870 119.436 121.223 0.138 0.000 2.051 706 L HA -0.236 4.103 4.340 -0.002 0.000 0.214 706 L C 2.315 179.167 176.870 -0.030 0.000 1.076 706 L CA 1.729 56.608 54.840 0.066 0.000 0.758 706 L CB -0.699 41.405 42.059 0.075 0.000 0.890 706 L HN -0.098 nan 8.230 nan 0.000 0.433 707 F N 0.049 119.997 119.950 -0.003 0.000 2.102 707 F HA -0.240 4.286 4.527 -0.002 0.000 0.298 707 F C 1.778 177.579 175.800 0.001 0.000 1.105 707 F CA 1.627 59.671 58.000 0.074 0.000 1.239 707 F CB -0.400 38.551 39.000 -0.081 0.000 0.991 707 F HN 0.006 nan 8.300 nan 0.000 0.474 708 F N -0.611 119.375 119.950 0.059 0.000 2.546 708 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 708 F C 2.035 177.798 175.800 -0.061 0.000 1.120 708 F CA 0.751 58.685 58.000 -0.110 0.000 1.456 708 F CB -0.613 38.311 39.000 -0.126 0.000 1.088 708 F HN 0.108 nan 8.300 nan 0.000 0.572 709 H N -1.215 117.913 119.070 0.097 0.000 2.548 709 H HA 0.115 4.670 4.556 -0.001 0.000 0.265 709 H C 0.533 175.804 175.328 -0.096 0.000 0.969 709 H CA -0.395 55.649 56.048 -0.007 0.000 1.155 709 H CB -0.558 29.164 29.762 -0.066 0.000 1.394 709 H HN 0.122 nan 8.280 nan 0.000 0.570 710 F N 0.081 120.051 119.950 0.033 0.000 2.589 710 F HA 0.053 4.579 4.527 -0.002 0.000 0.352 710 F C 1.954 177.607 175.800 -0.244 0.000 1.168 710 F CA 0.419 58.303 58.000 -0.193 0.000 1.353 710 F CB 0.923 39.635 39.000 -0.481 0.000 1.116 710 F HN 0.067 nan 8.300 nan 0.000 0.608 711 G N 0.240 109.015 108.800 -0.042 0.000 2.683 711 G HA2 0.230 4.189 3.960 -0.002 0.000 0.213 711 G HA3 0.230 4.189 3.960 -0.002 0.000 0.213 711 G C -0.194 174.597 174.900 -0.182 0.000 1.142 711 G CA 0.704 45.768 45.100 -0.060 0.000 0.793 711 G HN 0.668 nan 8.290 nan 0.000 0.534 712 S N -2.972 112.426 115.700 -0.504 0.000 2.615 712 S HA 0.325 4.794 4.470 -0.002 0.000 0.268 712 S C 0.565 174.679 174.600 -0.808 0.000 1.146 712 S CA 0.259 58.168 58.200 -0.485 0.000 0.818 712 S CB 0.953 64.044 63.200 -0.181 0.000 1.111 712 S HN -0.120 nan 8.310 nan 0.000 0.465 713 T N 1.109 115.441 114.554 -0.371 0.000 2.788 713 T HA -0.066 4.283 4.350 -0.002 0.000 0.268 713 T C 1.774 176.443 174.700 -0.051 0.000 1.044 713 T CA 1.720 63.750 62.100 -0.116 0.000 1.139 713 T CB -0.420 68.561 68.868 0.189 0.000 0.867 713 T HN 0.648 nan 8.240 nan 0.000 0.454 714 R N 0.843 121.300 120.500 -0.071 0.000 2.092 714 R HA -0.068 4.271 4.340 -0.002 0.000 0.231 714 R C 2.475 178.705 176.300 -0.117 0.000 1.119 714 R CA 1.253 57.327 56.100 -0.043 0.000 0.970 714 R CB -0.113 30.169 30.300 -0.030 0.000 0.864 714 R HN 0.475 nan 8.270 nan 0.000 0.440 715 Q N -0.587 119.096 119.800 -0.195 0.000 2.084 715 Q HA -0.214 4.125 4.340 -0.002 0.000 0.202 715 Q C 1.900 177.611 176.000 -0.481 0.000 0.978 715 Q CA 1.869 57.547 55.803 -0.208 0.000 0.844 715 Q CB -0.218 28.467 28.738 -0.088 0.000 0.898 715 Q HN 0.379 nan 8.270 nan 0.000 0.426 716 F N 0.788 120.203 119.950 -0.893 0.000 2.134 716 F HA -0.243 4.284 4.527 -0.001 0.000 0.299 716 F C 2.032 177.541 175.800 -0.485 0.000 1.097 716 F CA 1.123 58.420 58.000 -1.172 0.000 1.264 716 F CB 0.029 38.557 39.000 -0.787 0.000 1.001 716 F HN 0.011 nan 8.300 nan 0.000 0.479 717 M N 0.403 119.831 119.600 -0.288 0.000 2.132 717 M HA -0.170 4.309 4.480 -0.002 0.000 0.263 717 M C 1.745 178.011 176.300 -0.057 0.000 1.065 717 M CA 1.404 56.610 55.300 -0.157 0.000 1.122 717 M CB -1.339 31.348 32.600 0.146 0.000 1.365 717 M HN 0.151 nan 8.290 nan 0.000 0.411 718 D N 0.293 120.645 120.400 -0.081 0.000 2.117 718 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 718 D C 2.084 178.340 176.300 -0.074 0.000 0.987 718 D CA 0.932 54.911 54.000 -0.035 0.000 0.829 718 D CB -0.164 40.601 40.800 -0.057 0.000 0.961 718 D HN 0.139 nan 8.370 nan 0.000 0.460 719 K N 0.578 120.863 120.400 -0.192 0.000 2.057 719 K HA -0.092 4.227 4.320 -0.002 0.000 0.207 719 K C 2.116 178.590 176.600 -0.211 0.000 1.049 719 K CA 0.245 56.445 56.287 -0.144 0.000 0.931 719 K CB -0.731 31.719 32.500 -0.084 0.000 0.714 719 K HN 0.148 nan 8.250 nan 0.000 0.440 720 L N 0.922 121.880 121.223 -0.441 0.000 1.989 720 L HA -0.212 4.127 4.340 -0.002 0.000 0.211 720 L C 2.005 178.711 176.870 -0.274 0.000 1.071 720 L CA 2.004 56.568 54.840 -0.459 0.000 0.749 720 L CB -0.796 40.844 42.059 -0.697 0.000 0.890 720 L HN 0.279 nan 8.230 nan 0.000 0.431 721 H N -0.499 118.469 119.070 -0.169 0.000 2.387 721 H HA -0.151 4.404 4.556 -0.002 0.000 0.299 721 H C 2.182 177.475 175.328 -0.059 0.000 1.099 721 H CA 1.917 57.917 56.048 -0.081 0.000 1.315 721 H CB 0.046 29.774 29.762 -0.058 0.000 1.380 721 H HN 0.514 nan 8.280 nan 0.000 0.513 722 E N -0.144 120.083 120.200 0.045 0.000 2.031 722 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 722 E C 2.368 178.980 176.600 0.021 0.000 0.994 722 E CA 1.455 57.872 56.400 0.027 0.000 0.800 722 E CB -0.078 29.630 29.700 0.013 0.000 0.752 722 E HN 0.207 nan 8.360 nan 0.000 0.447 723 V N 2.221 122.128 119.914 -0.012 0.000 2.255 723 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 723 V C 2.468 178.593 176.094 0.052 0.000 1.051 723 V CA 2.125 64.431 62.300 0.010 0.000 1.018 723 V CB -0.692 31.093 31.823 -0.064 0.000 0.641 723 V HN 0.378 nan 8.190 nan 0.000 0.445 724 I N -0.011 120.530 120.570 -0.049 0.000 2.928 724 I HA -0.039 4.130 4.170 -0.002 0.000 0.266 724 I C 2.121 178.284 176.117 0.077 0.000 1.234 724 I CA 1.484 62.759 61.300 -0.043 0.000 1.483 724 I CB -0.518 37.398 38.000 -0.140 0.000 1.097 724 I HN 0.345 nan 8.210 nan 0.000 0.455 725 S N 0.831 116.577 115.700 0.077 0.000 2.631 725 S HA 0.304 4.773 4.470 -0.002 0.000 0.217 725 S C 1.182 175.829 174.600 0.079 0.000 0.958 725 S CA -0.100 58.149 58.200 0.083 0.000 0.920 725 S CB -0.850 62.393 63.200 0.073 0.000 0.776 725 S HN 0.526 nan 8.310 nan 0.000 0.517 726 G N 0.684 109.554 108.800 0.117 0.000 2.611 726 G HA2 0.319 4.278 3.960 -0.002 0.000 0.273 726 G HA3 0.319 4.278 3.960 -0.002 0.000 0.273 726 G C -0.862 174.017 174.900 -0.034 0.000 1.305 726 G CA -0.545 44.563 45.100 0.014 0.000 1.010 726 G HN 0.387 nan 8.290 nan 0.000 0.509 727 D N 0.022 120.259 120.400 -0.271 0.000 2.329 727 D HA 0.364 5.003 4.640 -0.002 0.000 0.232 727 D C -1.153 174.904 176.300 -0.406 0.000 1.088 727 D CA 0.380 54.254 54.000 -0.210 0.000 0.835 727 D CB 1.368 42.079 40.800 -0.149 0.000 1.078 727 D HN 0.210 nan 8.370 nan 0.000 0.495 728 Y N 0.927 121.223 120.300 -0.007 0.000 2.425 728 Y HA 0.158 4.707 4.550 -0.001 0.000 0.344 728 Y C 0.757 176.656 175.900 -0.002 0.000 0.969 728 Y CA -1.036 57.060 58.100 -0.006 0.000 1.052 728 Y CB 1.646 40.101 38.460 -0.008 0.000 1.215 728 Y HN 0.099 nan 8.280 nan 0.000 0.451 729 E N 3.496 123.776 120.200 0.132 0.000 2.349 729 E HA 0.158 4.507 4.350 -0.002 0.000 0.262 729 E C -1.802 174.851 176.600 0.089 0.000 1.088 729 E CA -2.048 54.401 56.400 0.081 0.000 0.899 729 E CB 0.618 30.346 29.700 0.047 0.000 1.044 729 E HN 0.395 nan 8.360 nan 0.000 0.420 730 P HA -0.166 nan 4.420 nan 0.000 0.219 730 P C 0.911 178.230 177.300 0.033 0.000 1.144 730 P CA 1.489 64.612 63.100 0.038 0.000 0.806 730 P CB 0.183 31.896 31.700 0.022 0.000 0.771 731 S N -2.404 113.318 115.700 0.037 0.000 2.575 731 S HA 0.066 4.535 4.470 -0.002 0.000 0.215 731 S C 1.140 175.766 174.600 0.044 0.000 0.966 731 S CA -0.075 58.142 58.200 0.029 0.000 0.911 731 S CB -0.536 62.677 63.200 0.021 0.000 0.780 731 S HN 0.235 nan 8.310 nan 0.000 0.514 732 Q N 0.619 120.465 119.800 0.076 0.000 2.225 732 Q HA 0.468 4.807 4.340 -0.002 0.000 0.259 732 Q C 1.448 177.493 176.000 0.074 0.000 0.872 732 Q CA 0.034 55.906 55.803 0.115 0.000 1.042 732 Q CB 0.408 29.282 28.738 0.227 0.000 1.142 732 Q HN 0.644 nan 8.270 nan 0.000 0.463 733 A N 1.311 124.141 122.820 0.017 0.000 1.940 733 A HA -0.276 4.043 4.320 -0.002 0.000 0.219 733 A C 2.004 179.578 177.584 -0.017 0.000 1.176 733 A CA 1.822 53.844 52.037 -0.025 0.000 0.631 733 A CB -0.215 18.779 19.000 -0.010 0.000 0.814 733 A HN 0.556 nan 8.150 nan 0.000 0.446 734 E N -0.055 120.154 120.200 0.015 0.000 2.051 734 E HA -0.258 4.090 4.350 -0.002 0.000 0.192 734 E C 2.112 178.735 176.600 0.037 0.000 0.991 734 E CA 1.550 57.964 56.400 0.023 0.000 0.799 734 E CB -0.219 29.498 29.700 0.028 0.000 0.748 734 E HN 0.626 nan 8.360 nan 0.000 0.449 735 K N 0.341 120.786 120.400 0.076 0.000 2.057 735 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 735 K C 2.401 179.084 176.600 0.138 0.000 1.049 735 K CA 1.273 57.637 56.287 0.129 0.000 0.931 735 K CB -0.230 32.388 32.500 0.196 0.000 0.714 735 K HN 0.205 nan 8.250 nan 0.000 0.440 736 L N 1.099 122.335 121.223 0.022 0.000 2.017 736 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 736 L C 2.014 178.788 176.870 -0.160 0.000 1.073 736 L CA 1.466 56.137 54.840 -0.283 0.000 0.745 736 L CB -0.510 41.111 42.059 -0.730 0.000 0.894 736 L HN -0.001 nan 8.230 nan 0.000 0.432 737 V N -0.391 119.466 119.914 -0.096 0.000 2.407 737 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 737 V C 2.657 178.747 176.094 -0.008 0.000 1.055 737 V CA 1.862 64.133 62.300 -0.050 0.000 1.049 737 V CB -0.529 31.285 31.823 -0.015 0.000 0.662 737 V HN 0.609 nan 8.190 nan 0.000 0.455 738 Q N 0.168 119.978 119.800 0.017 0.000 2.119 738 Q HA -0.191 4.148 4.340 -0.002 0.000 0.201 738 Q C 1.767 177.794 176.000 0.045 0.000 0.972 738 Q CA 1.950 57.775 55.803 0.038 0.000 0.847 738 Q CB -0.329 28.437 28.738 0.047 0.000 0.903 738 Q HN 0.631 nan 8.270 nan 0.000 0.433 739 D N -0.388 120.043 120.400 0.051 0.000 2.144 739 D HA -0.110 4.528 4.640 -0.002 0.000 0.200 739 D C 1.729 178.047 176.300 0.030 0.000 0.978 739 D CA 0.906 54.944 54.000 0.063 0.000 0.833 739 D CB -0.090 40.790 40.800 0.134 0.000 0.961 739 D HN 0.305 nan 8.370 nan 0.000 0.470 740 L N 0.173 121.381 121.223 -0.024 0.000 2.201 740 L HA -0.101 4.238 4.340 -0.002 0.000 0.212 740 L C 2.633 179.538 176.870 0.060 0.000 1.105 740 L CA 0.457 55.276 54.840 -0.035 0.000 0.775 740 L CB -0.264 41.710 42.059 -0.142 0.000 0.913 740 L HN 0.185 nan 8.230 nan 0.000 0.440 741 C N 0.432 119.769 119.300 0.062 0.000 2.473 741 C HA -0.154 4.305 4.460 -0.002 0.000 0.279 741 C C 2.525 177.583 174.990 0.115 0.000 1.250 741 C CA 1.121 60.196 59.018 0.096 0.000 1.713 741 C CB -0.576 27.208 27.740 0.075 0.000 2.066 741 C HN 0.532 nan 8.230 nan 0.000 0.474 742 D N 0.322 120.775 120.400 0.090 0.000 2.144 742 D HA -0.091 4.548 4.640 -0.002 0.000 0.199 742 D C 2.168 178.529 176.300 0.102 0.000 0.984 742 D CA 1.364 55.416 54.000 0.087 0.000 0.834 742 D CB -0.425 40.415 40.800 0.067 0.000 0.955 742 D HN 0.646 nan 8.370 nan 0.000 0.465 743 E N -0.635 119.633 120.200 0.113 0.000 2.251 743 E HA 0.025 4.374 4.350 -0.002 0.000 0.194 743 E C 1.776 178.523 176.600 0.245 0.000 0.964 743 E CA 0.809 57.290 56.400 0.134 0.000 0.868 743 E CB 0.311 30.067 29.700 0.092 0.000 0.828 743 E HN 0.397 nan 8.360 nan 0.000 0.481 744 T N -3.644 111.078 114.554 0.279 0.000 3.004 744 T HA 0.362 4.711 4.350 -0.002 0.000 0.266 744 T C 1.370 176.474 174.700 0.674 0.000 0.986 744 T CA 0.378 62.784 62.100 0.510 0.000 0.902 744 T CB 0.889 69.903 68.868 0.243 0.000 1.118 744 T HN 0.164 nan 8.240 nan 0.000 0.522 745 G N 2.035 111.086 108.800 0.419 0.000 2.147 745 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.244 745 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.244 745 G C -0.079 175.043 174.900 0.371 0.000 1.005 745 G CA 0.047 45.383 45.100 0.394 0.000 0.713 745 G HN 0.685 nan 8.290 nan 0.000 0.515 746 I N 0.544 121.285 120.570 0.286 0.000 2.395 746 I HA 0.337 4.505 4.170 -0.002 0.000 0.289 746 I C 1.285 177.452 176.117 0.083 0.000 1.023 746 I CA -0.810 60.565 61.300 0.126 0.000 1.350 746 I CB 0.827 38.903 38.000 0.127 0.000 1.409 746 I HN 0.036 nan 8.210 nan 0.000 0.507 747 R N 4.676 125.201 120.500 0.041 0.000 2.679 747 R HA 0.051 4.390 4.340 -0.002 0.000 0.268 747 R C 0.924 177.276 176.300 0.086 0.000 1.044 747 R CA -0.098 56.043 56.100 0.068 0.000 1.105 747 R CB 0.699 31.026 30.300 0.045 0.000 0.989 747 R HN 0.533 nan 8.270 nan 0.000 0.447 748 K N 1.636 122.078 120.400 0.069 0.000 2.057 748 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 748 K C 1.686 178.325 176.600 0.066 0.000 1.050 748 K CA 1.717 58.038 56.287 0.058 0.000 0.935 748 K CB -0.072 32.456 32.500 0.046 0.000 0.715 748 K HN 0.606 nan 8.250 nan 0.000 0.439 749 N N 1.034 119.779 118.700 0.074 0.000 2.223 749 N HA -0.228 4.511 4.740 -0.002 0.000 0.185 749 N C 1.619 177.213 175.510 0.141 0.000 1.016 749 N CA 1.414 54.512 53.050 0.081 0.000 0.863 749 N CB -0.755 37.767 38.487 0.060 0.000 0.983 749 N HN 0.301 nan 8.380 nan 0.000 0.429 750 F N 1.152 121.070 119.950 -0.054 0.000 2.098 750 F HA -0.078 4.450 4.527 0.001 0.000 0.294 750 F C 2.292 178.054 175.800 -0.063 0.000 1.107 750 F CA 0.708 58.657 58.000 -0.085 0.000 1.234 750 F CB 0.028 38.931 39.000 -0.162 0.000 1.002 750 F HN -0.014 nan 8.300 nan 0.000 0.472 751 S N -0.158 115.517 115.700 -0.042 0.000 2.387 751 S HA -0.217 4.252 4.470 -0.002 0.000 0.230 751 S C 1.787 176.372 174.600 -0.024 0.000 1.035 751 S CA 1.887 60.064 58.200 -0.038 0.000 1.014 751 S CB -0.529 62.693 63.200 0.037 0.000 0.836 751 S HN 0.457 nan 8.310 nan 0.000 0.466 752 T N 1.730 116.285 114.554 0.002 0.000 2.737 752 T HA -0.052 4.296 4.350 -0.002 0.000 0.265 752 T C 2.168 176.854 174.700 -0.023 0.000 1.038 752 T CA 1.498 63.601 62.100 0.004 0.000 1.144 752 T CB -0.402 68.483 68.868 0.027 0.000 0.866 752 T HN 0.378 nan 8.240 nan 0.000 0.434 753 S N 1.272 116.968 115.700 -0.006 0.000 2.383 753 S HA -0.029 4.440 4.470 -0.002 0.000 0.229 753 S C 2.041 176.554 174.600 -0.145 0.000 1.030 753 S CA 0.918 59.114 58.200 -0.007 0.000 1.002 753 S CB -0.464 62.794 63.200 0.097 0.000 0.829 753 S HN 0.418 nan 8.310 nan 0.000 0.467 754 I N 1.328 121.682 120.570 -0.359 0.000 2.142 754 I HA -0.198 3.971 4.170 -0.002 0.000 0.240 754 I C 2.166 177.936 176.117 -0.578 0.000 1.078 754 I CA 1.175 62.023 61.300 -0.753 0.000 1.343 754 I CB -0.496 36.713 38.000 -1.318 0.000 1.046 754 I HN 0.216 nan 8.210 nan 0.000 0.405 755 L N 0.193 121.191 121.223 -0.375 0.000 2.043 755 L HA -0.263 4.076 4.340 -0.002 0.000 0.212 755 L C 2.650 179.421 176.870 -0.164 0.000 1.075 755 L CA 1.733 56.445 54.840 -0.214 0.000 0.752 755 L CB -0.949 41.091 42.059 -0.031 0.000 0.891 755 L HN 0.305 nan 8.230 nan 0.000 0.432 756 T N -1.425 113.063 114.554 -0.111 0.000 2.708 756 T HA -0.213 4.135 4.350 -0.002 0.000 0.266 756 T C 1.989 176.558 174.700 -0.218 0.000 1.037 756 T CA 1.621 63.678 62.100 -0.070 0.000 1.146 756 T CB -0.482 68.413 68.868 0.045 0.000 0.865 756 T HN 0.410 nan 8.240 nan 0.000 0.435 757 C N 1.106 120.311 119.300 -0.158 0.000 2.411 757 C HA 0.037 4.495 4.460 -0.002 0.000 0.279 757 C C 2.261 177.196 174.990 -0.092 0.000 1.288 757 C CA 0.532 59.498 59.018 -0.086 0.000 1.764 757 C CB -1.308 26.433 27.740 0.001 0.000 1.974 757 C HN 0.527 nan 8.230 nan 0.000 0.498 758 L N 0.567 121.674 121.223 -0.195 0.000 2.653 758 L HA 0.109 4.448 4.340 -0.002 0.000 0.231 758 L C 1.075 177.845 176.870 -0.166 0.000 1.153 758 L CA 0.090 54.839 54.840 -0.152 0.000 0.933 758 L CB -0.615 41.293 42.059 -0.251 0.000 1.175 758 L HN 0.231 nan 8.230 nan 0.000 0.473 759 S N 0.795 116.291 115.700 -0.340 0.000 3.477 759 S HA -0.245 4.224 4.470 -0.002 0.000 0.357 759 S C 1.445 175.975 174.600 -0.117 0.000 1.083 759 S CA 0.766 58.722 58.200 -0.407 0.000 1.042 759 S CB -1.482 61.467 63.200 -0.417 0.000 0.911 759 S HN 0.925 nan 8.310 nan 0.000 0.490 760 G N 0.557 109.312 108.800 -0.075 0.000 2.162 760 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.260 760 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.260 760 G C -0.265 174.630 174.900 -0.009 0.000 0.976 760 G CA 0.279 45.371 45.100 -0.015 0.000 0.655 760 G HN 0.725 nan 8.290 nan 0.000 0.533 761 D N 0.618 121.001 120.400 -0.029 0.000 2.359 761 D HA 0.377 5.016 4.640 -0.002 0.000 0.250 761 D C 1.765 178.085 176.300 0.032 0.000 1.264 761 D CA -0.567 53.434 54.000 0.001 0.000 0.911 761 D CB 0.401 41.199 40.800 -0.002 0.000 1.056 761 D HN -0.003 nan 8.370 nan 0.000 0.499 762 L N 3.865 125.132 121.223 0.073 0.000 2.081 762 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 762 L C 2.137 179.101 176.870 0.157 0.000 1.080 762 L CA 1.274 56.204 54.840 0.150 0.000 0.754 762 L CB -0.369 41.727 42.059 0.061 0.000 0.893 762 L HN 0.572 nan 8.230 nan 0.000 0.433 763 M N -1.747 117.907 119.600 0.089 0.000 2.630 763 M HA -0.000 4.479 4.480 -0.002 0.000 0.254 763 M C 1.654 178.001 176.300 0.077 0.000 1.092 763 M CA 0.682 56.031 55.300 0.081 0.000 1.087 763 M CB -0.684 31.956 32.600 0.067 0.000 1.453 763 M HN 0.037 nan 8.290 nan 0.000 0.509 764 V N -1.389 118.558 119.914 0.055 0.000 3.647 764 V HA -0.038 4.081 4.120 -0.002 0.000 0.279 764 V C 1.790 177.882 176.094 -0.004 0.000 1.314 764 V CA 0.250 62.558 62.300 0.013 0.000 1.125 764 V CB -0.869 30.933 31.823 -0.035 0.000 0.907 764 V HN 0.167 nan 8.190 nan 0.000 0.434 765 F N 1.574 121.493 119.950 -0.053 0.000 2.095 765 F HA -0.087 4.439 4.527 -0.002 0.000 0.298 765 F C 0.128 175.958 175.800 0.051 0.000 1.104 765 F CA 2.325 60.290 58.000 -0.058 0.000 1.232 765 F CB -1.439 37.529 39.000 -0.053 0.000 0.987 765 F HN 0.296 nan 8.300 nan 0.000 0.475 766 P HA -0.186 nan 4.420 nan 0.000 0.216 766 P C 1.478 178.899 177.300 0.201 0.000 1.153 766 P CA 1.665 64.860 63.100 0.159 0.000 0.848 766 P CB -0.175 31.499 31.700 -0.044 0.000 0.787 767 R N -1.314 119.267 120.500 0.136 0.000 2.091 767 R HA -0.224 4.115 4.340 -0.002 0.000 0.238 767 R C 2.322 178.647 176.300 0.043 0.000 1.136 767 R CA 1.493 57.656 56.100 0.105 0.000 0.959 767 R CB -1.096 29.248 30.300 0.073 0.000 0.856 767 R HN 0.105 nan 8.270 nan 0.000 0.437 768 Y N 0.355 120.552 120.300 -0.171 0.000 2.081 768 Y HA -0.277 4.272 4.550 -0.003 0.000 0.280 768 Y C 1.761 177.447 175.900 -0.356 0.000 1.163 768 Y CA 2.267 60.155 58.100 -0.352 0.000 1.135 768 Y CB -0.558 37.507 38.460 -0.659 0.000 0.970 768 Y HN 0.040 nan 8.280 nan 0.000 0.498 769 F N -0.786 119.228 119.950 0.107 0.000 2.146 769 F HA -0.194 4.332 4.527 -0.003 0.000 0.298 769 F C 2.253 177.814 175.800 -0.399 0.000 1.096 769 F CA 1.034 58.885 58.000 -0.248 0.000 1.275 769 F CB -0.550 38.408 39.000 -0.069 0.000 1.008 769 F HN 0.002 nan 8.300 nan 0.000 0.480 770 L N -0.052 121.243 121.223 0.119 0.000 2.012 770 L HA -0.282 4.057 4.340 -0.002 0.000 0.210 770 L C 2.246 179.189 176.870 0.121 0.000 1.073 770 L CA 1.443 56.388 54.840 0.175 0.000 0.748 770 L CB -0.714 41.462 42.059 0.196 0.000 0.891 770 L HN 0.218 nan 8.230 nan 0.000 0.431 771 N N -0.304 118.420 118.700 0.040 0.000 2.216 771 N HA -0.195 4.544 4.740 -0.002 0.000 0.183 771 N C 1.922 177.424 175.510 -0.014 0.000 1.017 771 N CA 1.408 54.469 53.050 0.020 0.000 0.861 771 N CB -0.130 38.349 38.487 -0.012 0.000 0.986 771 N HN 0.375 nan 8.380 nan 0.000 0.428 772 M N 0.422 119.950 119.600 -0.120 0.000 2.080 772 M HA -0.171 4.308 4.480 -0.002 0.000 0.260 772 M C 1.669 178.096 176.300 0.211 0.000 1.068 772 M CA 1.705 56.978 55.300 -0.045 0.000 1.109 772 M CB -0.216 32.321 32.600 -0.104 0.000 1.342 772 M HN 0.044 nan 8.290 nan 0.000 0.405 773 F N -0.045 120.011 119.950 0.177 0.000 2.163 773 F HA -0.187 4.338 4.527 -0.003 0.000 0.297 773 F C 2.644 178.509 175.800 0.108 0.000 1.094 773 F CA 0.869 58.963 58.000 0.157 0.000 1.290 773 F CB -0.368 38.748 39.000 0.194 0.000 1.017 773 F HN 0.199 nan 8.300 nan 0.000 0.483 774 K N 0.267 120.842 120.400 0.292 0.000 2.057 774 K HA -0.172 4.146 4.320 -0.002 0.000 0.206 774 K C 0.725 177.401 176.600 0.126 0.000 1.050 774 K CA 1.731 58.127 56.287 0.181 0.000 0.935 774 K CB -0.028 32.557 32.500 0.141 0.000 0.715 774 K HN 0.125 nan 8.250 nan 0.000 0.439 775 D N -0.068 120.398 120.400 0.110 0.000 2.398 775 D HA -0.011 4.628 4.640 -0.002 0.000 0.210 775 D C -0.317 176.027 176.300 0.073 0.000 1.094 775 D CA 0.079 54.123 54.000 0.072 0.000 0.839 775 D CB 0.152 40.980 40.800 0.047 0.000 0.963 775 D HN 0.180 nan 8.370 nan 0.000 0.506 776 N N 0.442 119.208 118.700 0.109 0.000 2.756 776 N HA -0.170 4.569 4.740 -0.002 0.000 0.248 776 N C -1.029 174.528 175.510 0.079 0.000 1.062 776 N CA 0.728 53.841 53.050 0.105 0.000 0.696 776 N CB -1.367 37.165 38.487 0.075 0.000 0.946 776 N HN 0.129 nan 8.380 nan 0.000 0.548 777 V N -2.248 117.708 119.914 0.071 0.000 3.049 777 V HA 0.858 4.977 4.120 -0.002 0.000 0.309 777 V C -0.239 175.868 176.094 0.020 0.000 1.148 777 V CA -1.010 61.310 62.300 0.033 0.000 0.990 777 V CB 2.315 34.137 31.823 -0.002 0.000 1.039 777 V HN 0.324 nan 8.190 nan 0.000 0.430 778 N N 2.865 121.581 118.700 0.026 0.000 2.616 778 N HA 0.635 5.374 4.740 -0.002 0.000 0.281 778 N C -2.668 172.882 175.510 0.067 0.000 1.145 778 N CA -0.702 52.382 53.050 0.056 0.000 0.919 778 N CB 2.210 40.785 38.487 0.145 0.000 1.509 778 N HN 0.894 nan 8.380 nan 0.000 0.537 779 P HA 0.467 nan 4.420 nan 0.000 0.276 779 P C -2.829 174.350 177.300 -0.201 0.000 1.252 779 P CA -1.228 61.811 63.100 -0.101 0.000 0.802 779 P CB -0.046 31.673 31.700 0.031 0.000 1.035 780 P HA 0.099 nan 4.420 nan 0.000 0.266 780 P C -1.830 175.368 177.300 -0.170 0.000 1.215 780 P CA -0.942 62.009 63.100 -0.247 0.000 0.763 780 P CB -0.278 31.232 31.700 -0.317 0.000 0.806 781 P HA 0.058 nan 4.420 nan 0.000 0.251 781 P C -0.176 177.066 177.300 -0.097 0.000 1.223 781 P CA 0.792 63.849 63.100 -0.071 0.000 0.796 781 P CB 0.287 31.965 31.700 -0.036 0.000 1.068 782 N N -0.631 117.998 118.700 -0.118 0.000 2.571 782 N HA 0.200 4.939 4.740 -0.002 0.000 0.298 782 N C -1.309 174.053 175.510 -0.246 0.000 1.671 782 N CA -0.136 52.827 53.050 -0.145 0.000 0.900 782 N CB 1.104 39.554 38.487 -0.062 0.000 1.365 782 N HN -0.185 nan 8.380 nan 0.000 0.493 783 V N 1.455 121.162 119.914 -0.346 0.000 2.444 783 V HA 0.462 4.581 4.120 -0.002 0.000 0.294 783 V C -2.250 173.510 176.094 -0.556 0.000 1.022 783 V CA -2.177 59.775 62.300 -0.581 0.000 0.850 783 V CB 1.944 33.522 31.823 -0.409 0.000 0.992 783 V HN 0.057 nan 8.190 nan 0.000 0.426 784 P HA 0.172 nan 4.420 nan 0.000 0.262 784 P C 1.026 178.196 177.300 -0.218 0.000 1.182 784 P CA 1.592 64.423 63.100 -0.447 0.000 0.761 784 P CB 0.512 31.985 31.700 -0.379 0.000 0.795 785 G N 2.793 111.596 108.800 0.005 0.000 2.217 785 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.246 785 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.246 785 G C 0.092 174.922 174.900 -0.117 0.000 0.990 785 G CA -0.331 44.734 45.100 -0.058 0.000 0.627 785 G HN 0.510 nan 8.290 nan 0.000 0.522 786 I N 0.719 121.211 120.570 -0.130 0.000 2.337 786 I HA 0.386 4.555 4.170 -0.002 0.000 0.285 786 I C -0.193 175.876 176.117 -0.080 0.000 1.041 786 I CA -0.860 60.393 61.300 -0.078 0.000 1.199 786 I CB 0.478 38.417 38.000 -0.101 0.000 1.370 786 I HN 0.090 nan 8.210 nan 0.000 0.470 787 W N 5.844 127.064 121.300 -0.134 0.000 2.335 787 W HA 0.313 4.971 4.660 -0.003 0.000 0.306 787 W C 1.063 177.557 176.519 -0.041 0.000 1.216 787 W CA -0.277 56.977 57.345 -0.151 0.000 1.237 787 W CB 1.149 30.422 29.460 -0.313 0.000 1.243 787 W HN 0.420 nan 8.180 nan 0.000 0.493 788 T N -1.710 112.962 114.554 0.197 0.000 2.862 788 T HA 0.109 4.457 4.350 -0.002 0.000 0.276 788 T C 0.989 175.811 174.700 0.203 0.000 0.974 788 T CA -0.205 61.995 62.100 0.166 0.000 0.966 788 T CB 1.094 70.026 68.868 0.105 0.000 1.072 788 T HN 0.582 nan 8.240 nan 0.000 0.538 789 H N 0.319 119.452 119.070 0.105 0.000 2.319 789 H HA -0.099 4.456 4.556 -0.000 0.000 0.299 789 H C 1.487 176.870 175.328 0.092 0.000 1.092 789 H CA 2.524 58.628 56.048 0.093 0.000 1.302 789 H CB -0.423 29.376 29.762 0.062 0.000 1.373 789 H HN 0.681 nan 8.280 nan 0.000 0.497 790 D N 0.226 120.659 120.400 0.055 0.000 2.117 790 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 790 D C 1.745 178.054 176.300 0.014 0.000 0.987 790 D CA 1.329 55.325 54.000 -0.007 0.000 0.829 790 D CB -0.408 40.425 40.800 0.054 0.000 0.961 790 D HN 0.498 nan 8.370 nan 0.000 0.460 791 D N 0.826 121.289 120.400 0.104 0.000 2.092 791 D HA -0.135 4.504 4.640 -0.002 0.000 0.193 791 D C 1.547 178.013 176.300 0.277 0.000 0.994 791 D CA 0.964 55.097 54.000 0.221 0.000 0.828 791 D CB -0.325 40.673 40.800 0.330 0.000 0.963 791 D HN 0.162 nan 8.370 nan 0.000 0.450 792 D N 0.430 120.960 120.400 0.216 0.000 2.178 792 D HA -0.106 4.533 4.640 -0.002 0.000 0.201 792 D C 1.904 178.178 176.300 -0.044 0.000 0.980 792 D CA 0.637 54.722 54.000 0.141 0.000 0.842 792 D CB -0.026 40.852 40.800 0.131 0.000 0.948 792 D HN 0.246 nan 8.370 nan 0.000 0.472 793 E N 0.190 120.306 120.200 -0.141 0.000 2.152 793 E HA -0.008 4.341 4.350 -0.002 0.000 0.192 793 E C 2.082 178.645 176.600 -0.061 0.000 0.983 793 E CA 0.339 56.638 56.400 -0.167 0.000 0.818 793 E CB -0.070 29.479 29.700 -0.252 0.000 0.758 793 E HN 0.106 nan 8.360 nan 0.000 0.467 794 S N 1.159 116.859 115.700 0.000 0.000 2.406 794 S HA -0.077 4.392 4.470 -0.002 0.000 0.228 794 S C 1.829 176.466 174.600 0.062 0.000 1.020 794 S CA 0.229 58.450 58.200 0.035 0.000 0.965 794 S CB -0.073 63.162 63.200 0.059 0.000 0.798 794 S HN 0.109 nan 8.310 nan 0.000 0.488 795 L N 2.695 123.979 121.223 0.103 0.000 2.131 795 L HA -0.026 4.313 4.340 -0.002 0.000 0.210 795 L C 1.755 178.658 176.870 0.054 0.000 1.092 795 L CA 1.705 56.620 54.840 0.126 0.000 0.759 795 L CB -0.426 41.748 42.059 0.193 0.000 0.903 795 L HN 0.314 nan 8.230 nan 0.000 0.435 796 K N -2.039 118.354 120.400 -0.011 0.000 2.372 796 K HA 0.155 4.474 4.320 -0.002 0.000 0.200 796 K C 1.528 178.109 176.600 -0.032 0.000 1.022 796 K CA 0.691 56.950 56.287 -0.046 0.000 1.125 796 K CB -0.059 32.360 32.500 -0.135 0.000 0.855 796 K HN 0.281 nan 8.250 nan 0.000 0.524 797 S N 1.046 116.738 115.700 -0.014 0.000 2.496 797 S HA -0.055 4.414 4.470 -0.002 0.000 0.224 797 S C 0.262 174.862 174.600 0.000 0.000 0.996 797 S CA 0.303 58.496 58.200 -0.011 0.000 0.927 797 S CB -0.712 62.485 63.200 -0.005 0.000 0.774 797 S HN 0.537 nan 8.310 nan 0.000 0.524 798 N N 2.084 120.790 118.700 0.010 0.000 2.701 798 N HA -0.182 4.557 4.740 -0.002 0.000 0.250 798 N C -1.015 174.503 175.510 0.013 0.000 1.046 798 N CA 1.020 54.079 53.050 0.015 0.000 0.733 798 N CB -1.250 37.243 38.487 0.010 0.000 0.973 798 N HN 0.649 nan 8.380 nan 0.000 0.541 799 D N -0.145 120.264 120.400 0.014 0.000 2.396 799 D HA 0.358 4.997 4.640 -0.002 0.000 0.225 799 D C 1.331 177.642 176.300 0.017 0.000 1.121 799 D CA 0.401 54.409 54.000 0.013 0.000 0.853 799 D CB 0.794 41.600 40.800 0.010 0.000 1.043 799 D HN 0.328 nan 8.370 nan 0.000 0.500 800 Q N 2.780 122.589 119.800 0.016 0.000 2.197 800 Q HA -0.227 4.112 4.340 -0.002 0.000 0.207 800 Q C 1.955 177.966 176.000 0.017 0.000 0.984 800 Q CA 2.655 58.469 55.803 0.018 0.000 0.869 800 Q CB -1.311 27.436 28.738 0.015 0.000 0.906 800 Q HN 0.784 nan 8.270 nan 0.000 0.426 801 E N 0.687 120.895 120.200 0.013 0.000 2.046 801 E HA -0.209 4.140 4.350 -0.002 0.000 0.190 801 E C 1.994 178.601 176.600 0.011 0.000 0.982 801 E CA 1.190 57.596 56.400 0.010 0.000 0.800 801 E CB -0.605 29.098 29.700 0.006 0.000 0.756 801 E HN 0.861 nan 8.360 nan 0.000 0.449 802 Q N -0.628 119.180 119.800 0.015 0.000 2.135 802 Q HA -0.071 4.268 4.340 -0.002 0.000 0.204 802 Q C 2.465 178.485 176.000 0.033 0.000 0.981 802 Q CA 1.533 57.347 55.803 0.019 0.000 0.856 802 Q CB -0.227 28.524 28.738 0.022 0.000 0.902 802 Q HN 0.628 nan 8.270 nan 0.000 0.425 803 I N -0.065 120.529 120.570 0.041 0.000 2.353 803 I HA -0.220 3.949 4.170 -0.002 0.000 0.248 803 I C 2.287 178.433 176.117 0.048 0.000 1.119 803 I CA 0.751 62.087 61.300 0.061 0.000 1.417 803 I CB -0.182 37.856 38.000 0.062 0.000 1.078 803 I HN 0.139 nan 8.210 nan 0.000 0.421 804 R N 0.904 121.421 120.500 0.028 0.000 2.096 804 R HA -0.210 4.129 4.340 -0.002 0.000 0.235 804 R C 2.317 178.618 176.300 0.001 0.000 1.127 804 R CA 1.390 57.500 56.100 0.017 0.000 0.968 804 R CB -0.238 30.068 30.300 0.010 0.000 0.861 804 R HN 0.272 nan 8.270 nan 0.000 0.440 805 K N 0.976 121.373 120.400 -0.005 0.000 2.097 805 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 805 K C 1.981 178.545 176.600 -0.060 0.000 1.050 805 K CA 1.012 57.279 56.287 -0.034 0.000 0.938 805 K CB 0.020 32.501 32.500 -0.032 0.000 0.718 805 K HN 0.122 nan 8.250 nan 0.000 0.442 806 L N 0.555 121.770 121.223 -0.013 0.000 2.056 806 L HA -0.167 4.171 4.340 -0.002 0.000 0.207 806 L C 2.309 179.172 176.870 -0.011 0.000 1.078 806 L CA 0.781 55.619 54.840 -0.003 0.000 0.749 806 L CB -0.286 41.864 42.059 0.151 0.000 0.901 806 L HN 0.031 nan 8.230 nan 0.000 0.433 807 V N -0.199 119.733 119.914 0.031 0.000 2.343 807 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 807 V C 2.407 178.488 176.094 -0.022 0.000 1.051 807 V CA 1.686 64.007 62.300 0.036 0.000 1.036 807 V CB -0.572 31.279 31.823 0.046 0.000 0.654 807 V HN 0.417 nan 8.190 nan 0.000 0.451 808 K N 0.203 120.573 120.400 -0.051 0.000 2.097 808 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 808 K C 2.283 178.797 176.600 -0.143 0.000 1.049 808 K CA 1.511 57.755 56.287 -0.072 0.000 0.933 808 K CB -0.180 32.283 32.500 -0.063 0.000 0.717 808 K HN 0.396 nan 8.250 nan 0.000 0.442 809 K N 0.194 120.445 120.400 -0.249 0.000 2.025 809 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 809 K C 1.649 177.917 176.600 -0.554 0.000 1.049 809 K CA 1.320 57.326 56.287 -0.469 0.000 0.933 809 K CB 0.135 32.215 32.500 -0.699 0.000 0.714 809 K HN 0.268 nan 8.250 nan 0.000 0.438 810 H N -1.193 117.713 119.070 -0.273 0.000 2.729 810 H HA 0.225 4.780 4.556 -0.002 0.000 0.263 810 H C 0.702 175.967 175.328 -0.105 0.000 0.961 810 H CA 0.774 56.653 56.048 -0.283 0.000 1.217 810 H CB 1.018 30.481 29.762 -0.498 0.000 1.447 810 H HN 0.438 nan 8.280 nan 0.000 0.496 811 G N 0.756 109.579 108.800 0.037 0.000 2.690 811 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.686 811 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.686 811 G C 1.147 176.104 174.900 0.095 0.000 1.277 811 G CA 0.277 45.409 45.100 0.053 0.000 0.799 811 G HN 0.313 nan 8.290 nan 0.000 0.613 812 T N -1.422 113.176 114.554 0.073 0.000 2.746 812 T HA 0.055 4.404 4.350 -0.002 0.000 0.267 812 T C 2.663 177.414 174.700 0.085 0.000 1.039 812 T CA 2.408 64.556 62.100 0.079 0.000 1.142 812 T CB -0.680 68.221 68.868 0.054 0.000 0.866 812 T HN 2.052 nan 8.240 nan 0.000 0.444 813 G N 1.498 110.342 108.800 0.073 0.000 2.446 813 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.217 813 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.217 813 G C 1.943 176.894 174.900 0.085 0.000 1.168 813 G CA 0.583 45.722 45.100 0.065 0.000 0.771 813 G HN 0.533 nan 8.290 nan 0.000 0.551 814 R N -0.809 119.769 120.500 0.129 0.000 2.075 814 R HA 0.000 4.339 4.340 -0.002 0.000 0.232 814 R C 2.510 178.975 176.300 0.277 0.000 1.126 814 R CA 1.450 57.671 56.100 0.202 0.000 0.963 814 R CB -0.435 30.021 30.300 0.260 0.000 0.858 814 R HN 0.442 nan 8.270 nan 0.000 0.435 815 M N 1.487 121.272 119.600 0.309 0.000 2.073 815 M HA -0.196 4.283 4.480 -0.002 0.000 0.258 815 M C 1.701 178.058 176.300 0.095 0.000 1.070 815 M CA 1.839 57.316 55.300 0.295 0.000 1.103 815 M CB -0.165 32.577 32.600 0.236 0.000 1.321 815 M HN -0.083 nan 8.290 nan 0.000 0.405 816 E N -0.287 119.954 120.200 0.068 0.000 2.110 816 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 816 E C 2.046 178.632 176.600 -0.024 0.000 0.988 816 E CA 1.675 58.089 56.400 0.022 0.000 0.804 816 E CB -0.727 28.990 29.700 0.028 0.000 0.745 816 E HN 0.627 nan 8.360 nan 0.000 0.458 817 M N 0.729 120.312 119.600 -0.028 0.000 2.108 817 M HA -0.166 4.313 4.480 -0.002 0.000 0.261 817 M C 2.132 178.323 176.300 -0.181 0.000 1.066 817 M CA 1.532 56.789 55.300 -0.071 0.000 1.107 817 M CB -0.073 32.499 32.600 -0.047 0.000 1.356 817 M HN -0.145 nan 8.290 nan 0.000 0.406 818 R N 0.063 120.363 120.500 -0.332 0.000 2.092 818 R HA -0.029 4.310 4.340 -0.002 0.000 0.231 818 R C 2.007 178.046 176.300 -0.435 0.000 1.119 818 R CA 1.676 57.360 56.100 -0.694 0.000 0.970 818 R CB -0.314 29.171 30.300 -1.358 0.000 0.864 818 R HN 0.394 nan 8.270 nan 0.000 0.440 819 K N -0.300 119.986 120.400 -0.190 0.000 2.032 819 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 819 K C 2.158 178.735 176.600 -0.037 0.000 1.048 819 K CA 1.722 57.989 56.287 -0.033 0.000 0.927 819 K CB -0.119 32.386 32.500 0.009 0.000 0.712 819 K HN 0.129 nan 8.250 nan 0.000 0.441 820 R N -0.486 119.973 120.500 -0.069 0.000 2.148 820 R HA -0.104 4.235 4.340 -0.002 0.000 0.227 820 R C 2.059 178.292 176.300 -0.112 0.000 1.103 820 R CA 0.910 56.972 56.100 -0.064 0.000 0.983 820 R CB -0.205 30.063 30.300 -0.052 0.000 0.874 820 R HN 0.181 nan 8.270 nan 0.000 0.451 821 F N 0.035 119.752 119.950 -0.388 0.000 2.293 821 F HA -0.095 4.431 4.527 -0.002 0.000 0.300 821 F C 0.272 175.738 175.800 -0.556 0.000 1.086 821 F CA 0.978 58.641 58.000 -0.561 0.000 1.375 821 F CB 0.305 38.774 39.000 -0.884 0.000 1.045 821 F HN -0.163 nan 8.300 nan 0.000 0.516 822 F N 1.357 121.302 119.950 -0.008 0.000 2.550 822 F HA 0.386 4.912 4.527 -0.002 0.000 0.312 822 F C 0.006 175.766 175.800 -0.066 0.000 1.256 822 F CA -0.909 57.060 58.000 -0.052 0.000 1.182 822 F CB -0.538 38.451 39.000 -0.019 0.000 1.383 822 F HN -0.106 nan 8.300 nan 0.000 0.541 823 E N 0.000 120.222 120.200 0.036 0.000 2.725 823 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 823 E CA 0.000 56.404 56.400 0.006 0.000 0.976 823 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 823 E HN 0.000 nan 8.360 nan 0.000 0.440