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 3cz6_1_A DATA FIRST_RESID 674 DATA SEQUENCE RSDFSNEDIY DNIDPDTISF PPKIATTDLF LPLFFHFGST RQFXDKLHEV DATA SEQUENCE ISGDYEPSQA EKLVQDLCDE TGIRKNFSTS ILTCLSGDLX VFPRYFLNXF DATA SEQUENCE KDNVNPPPNV PGIWTHDDDE SLKSNDQEQI RKLVKKHGTG RXEXRKRFFE DATA SEQUENCE K 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 674 R HA 0.000 nan 4.340 nan 0.000 0.208 674 R C 0.000 176.311 176.300 0.019 0.000 0.893 674 R CA 0.000 56.112 56.100 0.020 0.000 0.921 674 R CB 0.000 30.310 30.300 0.016 0.000 0.687 675 S N 0.600 116.322 115.700 0.037 0.000 2.592 675 S HA 0.104 4.574 4.470 0.001 0.000 0.271 675 S C 0.310 174.905 174.600 -0.009 0.000 1.326 675 S CA -0.331 57.901 58.200 0.053 0.000 1.024 675 S CB 0.924 64.197 63.200 0.122 0.000 0.921 675 S HN 0.600 nan 8.310 nan 0.000 0.527 676 D N 1.860 122.196 120.400 -0.107 0.000 2.264 676 D HA 0.083 4.723 4.640 0.001 0.000 0.208 676 D C 0.052 176.101 176.300 -0.418 0.000 0.966 676 D CA 0.964 54.771 54.000 -0.322 0.000 0.864 676 D CB -0.055 40.423 40.800 -0.537 0.000 0.933 676 D HN 0.434 nan 8.370 nan 0.000 0.499 677 F N -0.282 119.678 119.950 0.017 0.000 2.450 677 F HA 0.453 4.981 4.527 0.001 0.000 0.328 677 F C 0.699 176.512 175.800 0.023 0.000 1.068 677 F CA -0.819 57.192 58.000 0.018 0.000 1.007 677 F CB 1.562 40.570 39.000 0.013 0.000 1.251 677 F HN -0.435 nan 8.300 nan 0.000 0.492 678 S N 0.161 116.005 115.700 0.240 0.000 2.543 678 S HA 0.225 4.696 4.470 0.001 0.000 0.273 678 S C -0.146 174.531 174.600 0.129 0.000 1.152 678 S CA -0.935 57.353 58.200 0.146 0.000 0.910 678 S CB 0.648 63.913 63.200 0.109 0.000 1.105 678 S HN 0.649 nan 8.310 nan 0.000 0.465 679 N N 3.153 121.912 118.700 0.098 0.000 2.571 679 N HA -0.010 4.730 4.740 0.001 0.000 0.189 679 N C 0.710 176.286 175.510 0.109 0.000 1.154 679 N CA 0.526 53.620 53.050 0.075 0.000 0.907 679 N CB -0.218 38.299 38.487 0.050 0.000 0.977 679 N HN 0.757 nan 8.380 nan 0.000 0.449 680 E N 0.110 120.401 120.200 0.152 0.000 2.435 680 E HA -0.115 4.236 4.350 0.001 0.000 0.195 680 E C 0.600 177.346 176.600 0.242 0.000 1.029 680 E CA 0.644 57.203 56.400 0.265 0.000 0.865 680 E CB -0.034 29.773 29.700 0.179 0.000 0.833 680 E HN 0.616 nan 8.360 nan 0.000 0.510 681 D N 1.377 121.859 120.400 0.137 0.000 2.265 681 D HA -0.215 4.425 4.640 0.001 0.000 0.208 681 D C 1.921 178.251 176.300 0.050 0.000 0.977 681 D CA 0.779 54.843 54.000 0.106 0.000 0.871 681 D CB -0.690 40.171 40.800 0.102 0.000 0.925 681 D HN 0.468 nan 8.370 nan 0.000 0.485 682 I N -2.938 117.605 120.570 -0.044 0.000 2.614 682 I HA -0.180 3.990 4.170 0.001 0.000 0.258 682 I C 1.434 177.416 176.117 -0.225 0.000 1.189 682 I CA 0.834 62.028 61.300 -0.175 0.000 1.462 682 I CB -0.701 37.111 38.000 -0.314 0.000 1.092 682 I HN -0.182 nan 8.210 nan 0.000 0.442 683 Y N 1.549 121.860 120.300 0.019 0.000 2.519 683 Y HA -0.005 4.545 4.550 0.001 0.000 0.287 683 Y C 1.917 177.838 175.900 0.036 0.000 1.128 683 Y CA 0.806 58.915 58.100 0.014 0.000 1.282 683 Y CB -0.300 38.158 38.460 -0.003 0.000 1.027 683 Y HN 0.261 nan 8.280 nan 0.000 0.551 684 D N -1.206 119.294 120.400 0.166 0.000 2.388 684 D HA -0.012 4.628 4.640 0.001 0.000 0.208 684 D C 0.732 177.101 176.300 0.115 0.000 1.035 684 D CA 0.424 54.512 54.000 0.147 0.000 0.875 684 D CB -0.034 40.851 40.800 0.142 0.000 0.984 684 D HN 0.277 nan 8.370 nan 0.000 0.508 685 N N 0.937 119.682 118.700 0.074 0.000 2.314 685 N HA 0.056 4.797 4.740 0.001 0.000 0.200 685 N C 0.518 176.058 175.510 0.049 0.000 1.135 685 N CA -0.025 53.058 53.050 0.056 0.000 0.835 685 N CB 0.834 39.341 38.487 0.034 0.000 0.989 685 N HN 0.205 nan 8.380 nan 0.000 0.478 686 I N 1.415 122.021 120.570 0.060 0.000 2.752 686 I HA -0.105 4.066 4.170 0.001 0.000 0.289 686 I C 0.804 176.968 176.117 0.079 0.000 1.197 686 I CA 0.154 61.491 61.300 0.061 0.000 1.432 686 I CB 0.030 38.081 38.000 0.084 0.000 1.359 686 I HN -0.044 nan 8.210 nan 0.000 0.571 687 D N 10.410 130.848 120.400 0.063 0.000 2.338 687 D HA 0.097 4.737 4.640 0.001 0.000 0.255 687 D C -1.271 175.082 176.300 0.089 0.000 1.237 687 D CA -2.034 52.005 54.000 0.066 0.000 0.883 687 D CB 1.247 42.075 40.800 0.046 0.000 1.087 687 D HN 0.292 nan 8.370 nan 0.000 0.485 688 P HA -0.128 nan 4.420 nan 0.000 0.221 688 P C 0.477 177.841 177.300 0.106 0.000 1.145 688 P CA 0.684 63.867 63.100 0.138 0.000 0.795 688 P CB 0.475 32.265 31.700 0.150 0.000 0.775 689 D N -0.265 120.179 120.400 0.073 0.000 2.350 689 D HA -0.063 4.578 4.640 0.001 0.000 0.216 689 D C 1.664 177.998 176.300 0.056 0.000 0.968 689 D CA 1.378 55.411 54.000 0.055 0.000 0.894 689 D CB -0.442 40.381 40.800 0.038 0.000 0.909 689 D HN 0.343 nan 8.370 nan 0.000 0.520 690 T N -1.854 112.738 114.554 0.064 0.000 3.129 690 T HA 0.180 4.531 4.350 0.001 0.000 0.251 690 T C 0.922 175.663 174.700 0.068 0.000 1.117 690 T CA -0.167 61.967 62.100 0.056 0.000 1.034 690 T CB -0.015 68.883 68.868 0.050 0.000 0.968 690 T HN -0.021 nan 8.240 nan 0.000 0.526 691 I N 2.091 122.714 120.570 0.089 0.000 2.354 691 I HA 0.314 4.485 4.170 0.001 0.000 0.286 691 I C 0.376 176.543 176.117 0.083 0.000 1.007 691 I CA -0.871 60.488 61.300 0.099 0.000 1.167 691 I CB 1.654 39.751 38.000 0.162 0.000 1.320 691 I HN 0.069 nan 8.210 nan 0.000 0.458 692 S N 6.218 121.946 115.700 0.046 0.000 2.552 692 S HA 0.193 4.664 4.470 0.001 0.000 0.289 692 S C -0.710 173.898 174.600 0.013 0.000 1.304 692 S CA 0.154 58.374 58.200 0.033 0.000 1.063 692 S CB 0.140 63.340 63.200 0.000 0.000 0.848 692 S HN 0.366 nan 8.310 nan 0.000 0.499 693 F N 6.443 126.328 119.950 -0.108 0.000 2.507 693 F HA 0.607 5.135 4.527 0.001 0.000 0.325 693 F C -1.973 173.751 175.800 -0.127 0.000 1.116 693 F CA -1.898 55.995 58.000 -0.177 0.000 0.930 693 F CB 1.596 40.483 39.000 -0.188 0.000 1.146 693 F HN 0.486 nan 8.300 nan 0.000 0.447 694 P HA 0.363 nan 4.420 nan 0.000 0.284 694 P C -2.919 174.001 177.300 -0.633 0.000 1.253 694 P CA -1.523 60.780 63.100 -1.329 0.000 0.800 694 P CB 0.792 31.966 31.700 -0.877 0.000 0.961 695 P HA 0.050 nan 4.420 nan 0.000 0.266 695 P C 1.098 178.283 177.300 -0.193 0.000 1.195 695 P CA -0.073 62.800 63.100 -0.379 0.000 0.768 695 P CB 0.604 31.985 31.700 -0.531 0.000 0.838 696 K N 3.126 123.475 120.400 -0.085 0.000 2.152 696 K HA -0.152 4.169 4.320 0.001 0.000 0.206 696 K C 1.586 178.196 176.600 0.016 0.000 1.048 696 K CA 1.201 57.471 56.287 -0.028 0.000 0.933 696 K CB -0.305 32.188 32.500 -0.012 0.000 0.721 696 K HN 0.444 nan 8.250 nan 0.000 0.447 697 I N 0.766 121.364 120.570 0.047 0.000 2.756 697 I HA -0.082 4.089 4.170 0.001 0.000 0.262 697 I C 0.148 176.364 176.117 0.165 0.000 1.225 697 I CA 0.252 61.617 61.300 0.108 0.000 1.472 697 I CB -0.092 38.006 38.000 0.164 0.000 1.094 697 I HN 0.077 nan 8.210 nan 0.000 0.454 698 A N 1.613 124.503 122.820 0.117 0.000 2.539 698 A HA 0.377 4.698 4.320 0.001 0.000 0.306 698 A C 0.445 178.219 177.584 0.318 0.000 1.392 698 A CA 0.001 52.128 52.037 0.149 0.000 1.060 698 A CB -0.611 18.137 19.000 -0.420 0.000 1.134 698 A HN 0.467 nan 8.150 nan 0.000 0.542 699 T N -1.437 113.321 114.554 0.340 0.000 2.938 699 T HA 0.477 4.828 4.350 0.001 0.000 0.285 699 T C 1.279 176.192 174.700 0.355 0.000 1.028 699 T CA 0.185 62.450 62.100 0.274 0.000 1.005 699 T CB 0.946 69.877 68.868 0.105 0.000 1.157 699 T HN 0.738 nan 8.240 nan 0.000 0.550 700 T N -2.081 112.608 114.554 0.224 0.000 3.051 700 T HA -0.053 4.298 4.350 0.001 0.000 0.269 700 T C 0.984 175.755 174.700 0.118 0.000 1.127 700 T CA 0.823 63.055 62.100 0.220 0.000 1.107 700 T CB -0.513 68.413 68.868 0.098 0.000 0.898 700 T HN 0.589 nan 8.240 nan 0.000 0.517 701 D N 0.771 121.194 120.400 0.039 0.000 2.347 701 D HA 0.153 4.794 4.640 0.001 0.000 0.215 701 D C 1.684 177.888 176.300 -0.160 0.000 0.976 701 D CA 0.580 54.552 54.000 -0.046 0.000 0.884 701 D CB 0.272 41.031 40.800 -0.069 0.000 0.915 701 D HN 0.458 nan 8.370 nan 0.000 0.526 702 L N -1.689 119.408 121.223 -0.211 0.000 2.653 702 L HA 0.203 4.543 4.340 0.001 0.000 0.230 702 L C 0.037 176.539 176.870 -0.613 0.000 1.055 702 L CA 0.149 54.616 54.840 -0.621 0.000 0.880 702 L CB 0.527 41.998 42.059 -0.980 0.000 1.195 702 L HN -0.199 nan 8.230 nan 0.000 0.492 703 F N -0.058 119.889 119.950 -0.006 0.000 2.561 703 F HA 0.535 5.062 4.527 0.001 0.000 0.321 703 F C -0.030 175.913 175.800 0.238 0.000 1.065 703 F CA -0.753 57.258 58.000 0.018 0.000 0.934 703 F CB 1.590 40.324 39.000 -0.443 0.000 1.215 703 F HN -0.297 nan 8.300 nan 0.000 0.471 704 L N 2.873 124.369 121.223 0.455 0.000 2.431 704 L HA 0.370 4.711 4.340 0.001 0.000 0.260 704 L C -1.534 175.676 176.870 0.566 0.000 1.098 704 L CA -1.585 53.508 54.840 0.422 0.000 0.800 704 L CB 0.730 42.980 42.059 0.319 0.000 1.210 704 L HN 0.398 nan 8.230 nan 0.000 0.465 705 P HA -0.235 nan 4.420 nan 0.000 0.216 705 P C 1.555 179.228 177.300 0.621 0.000 1.154 705 P CA 1.022 64.453 63.100 0.552 0.000 0.865 705 P CB 0.135 32.043 31.700 0.347 0.000 0.789 706 L N -1.238 120.244 121.223 0.432 0.000 2.043 706 L HA -0.185 4.156 4.340 0.001 0.000 0.212 706 L C 2.194 179.304 176.870 0.399 0.000 1.075 706 L CA 1.750 56.786 54.840 0.326 0.000 0.752 706 L CB -1.543 40.645 42.059 0.215 0.000 0.891 706 L HN -0.112 nan 8.230 nan 0.000 0.432 707 F N 0.048 120.200 119.950 0.337 0.000 2.091 707 F HA -0.293 4.235 4.527 0.001 0.000 0.299 707 F C 1.830 177.740 175.800 0.184 0.000 1.103 707 F CA 1.744 59.922 58.000 0.296 0.000 1.228 707 F CB -0.613 38.314 39.000 -0.122 0.000 0.984 707 F HN 0.126 nan 8.300 nan 0.000 0.477 708 F N -0.783 119.332 119.950 0.274 0.000 2.771 708 F HA -0.046 4.481 4.527 0.001 0.000 0.299 708 F C 1.693 177.459 175.800 -0.057 0.000 1.177 708 F CA 0.903 58.918 58.000 0.024 0.000 1.450 708 F CB -0.959 38.056 39.000 0.026 0.000 1.114 708 F HN 0.107 nan 8.300 nan 0.000 0.587 709 H N -2.339 116.808 119.070 0.129 0.000 2.575 709 H HA 0.164 4.722 4.556 0.003 0.000 0.267 709 H C 0.263 175.525 175.328 -0.110 0.000 0.966 709 H CA -0.291 55.760 56.048 0.006 0.000 1.165 709 H CB 0.007 29.731 29.762 -0.063 0.000 1.433 709 H HN -0.042 nan 8.280 nan 0.000 0.544 710 F N -0.041 119.914 119.950 0.008 0.000 2.506 710 F HA 0.163 4.691 4.527 0.003 0.000 0.351 710 F C 1.813 177.433 175.800 -0.300 0.000 1.136 710 F CA 0.389 58.266 58.000 -0.206 0.000 1.298 710 F CB 1.013 39.743 39.000 -0.451 0.000 1.145 710 F HN 0.126 nan 8.300 nan 0.000 0.593 711 G N 0.476 109.226 108.800 -0.083 0.000 2.623 711 G HA2 0.236 4.197 3.960 0.001 0.000 0.214 711 G HA3 0.236 4.197 3.960 0.001 0.000 0.214 711 G C -0.147 174.625 174.900 -0.213 0.000 1.138 711 G CA 0.729 45.770 45.100 -0.098 0.000 0.794 711 G HN 0.671 nan 8.290 nan 0.000 0.535 712 S N -2.936 112.466 115.700 -0.497 0.000 2.611 712 S HA 0.360 4.831 4.470 0.001 0.000 0.268 712 S C 0.575 174.703 174.600 -0.787 0.000 1.156 712 S CA 0.213 58.119 58.200 -0.489 0.000 0.817 712 S CB 1.061 64.160 63.200 -0.169 0.000 1.122 712 S HN -0.125 nan 8.310 nan 0.000 0.466 713 T N 1.067 115.421 114.554 -0.334 0.000 2.821 713 T HA -0.050 4.301 4.350 0.001 0.000 0.267 713 T C 1.796 176.504 174.700 0.013 0.000 1.046 713 T CA 1.657 63.729 62.100 -0.046 0.000 1.139 713 T CB -0.413 68.582 68.868 0.211 0.000 0.871 713 T HN 0.644 nan 8.240 nan 0.000 0.454 714 R N 0.828 121.319 120.500 -0.016 0.000 2.081 714 R HA -0.083 4.258 4.340 0.001 0.000 0.235 714 R C 2.559 178.842 176.300 -0.028 0.000 1.131 714 R CA 1.367 57.477 56.100 0.016 0.000 0.960 714 R CB -0.193 30.116 30.300 0.015 0.000 0.856 714 R HN 0.420 nan 8.270 nan 0.000 0.436 715 Q N -0.331 119.418 119.800 -0.085 0.000 2.084 715 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 715 Q C 0.536 176.426 176.000 -0.183 0.000 0.978 715 Q CA 1.121 56.900 55.803 -0.039 0.000 0.844 715 Q CB -0.135 28.634 28.738 0.052 0.000 0.898 715 Q HN 0.203 nan 8.270 nan 0.000 0.426 719 K N 1.461 121.786 120.400 -0.126 0.000 2.097 719 K HA 0.040 4.360 4.320 0.001 0.000 0.205 719 K C 1.995 178.486 176.600 -0.181 0.000 1.050 719 K CA 0.834 57.066 56.287 -0.090 0.000 0.938 719 K CB -0.305 32.195 32.500 -0.001 0.000 0.718 719 K HN 0.087 nan 8.250 nan 0.000 0.442 720 L N 0.646 121.612 121.223 -0.428 0.000 2.046 720 L HA -0.167 4.174 4.340 0.001 0.000 0.208 720 L C 1.998 178.729 176.870 -0.232 0.000 1.077 720 L CA 1.956 56.533 54.840 -0.439 0.000 0.747 720 L CB -0.773 40.844 42.059 -0.736 0.000 0.896 720 L HN 0.377 nan 8.230 nan 0.000 0.432 721 H N -0.484 118.515 119.070 -0.119 0.000 2.387 721 H HA -0.166 4.391 4.556 0.001 0.000 0.299 721 H C 2.129 177.441 175.328 -0.027 0.000 1.090 721 H CA 1.697 57.719 56.048 -0.042 0.000 1.332 721 H CB 0.093 29.838 29.762 -0.029 0.000 1.386 721 H HN 0.575 nan 8.280 nan 0.000 0.516 722 E N 0.531 120.780 120.200 0.082 0.000 2.051 722 E HA -0.116 4.235 4.350 0.001 0.000 0.192 722 E C 2.338 178.965 176.600 0.046 0.000 0.991 722 E CA 1.159 57.591 56.400 0.053 0.000 0.799 722 E CB 0.178 29.901 29.700 0.038 0.000 0.748 722 E HN 0.078 nan 8.360 nan 0.000 0.449 723 V N 1.513 121.441 119.914 0.024 0.000 2.261 723 V HA -0.263 3.858 4.120 0.001 0.000 0.246 723 V C 2.373 178.526 176.094 0.097 0.000 1.047 723 V CA 1.339 63.669 62.300 0.050 0.000 1.015 723 V CB -0.433 31.385 31.823 -0.007 0.000 0.642 723 V HN 0.408 nan 8.190 nan 0.000 0.446 724 I N 0.443 121.017 120.570 0.006 0.000 2.423 724 I HA -0.179 3.992 4.170 0.001 0.000 0.254 724 I C 2.392 178.575 176.117 0.110 0.000 1.151 724 I CA 1.533 62.833 61.300 -0.001 0.000 1.421 724 I CB -1.350 36.623 38.000 -0.045 0.000 1.079 724 I HN 0.306 nan 8.210 nan 0.000 0.431 725 S N 0.328 116.087 115.700 0.099 0.000 2.461 725 S HA 0.074 4.545 4.470 0.001 0.000 0.228 725 S C 1.404 176.028 174.600 0.039 0.000 1.005 725 S CA 0.351 58.596 58.200 0.074 0.000 0.942 725 S CB -0.397 62.835 63.200 0.054 0.000 0.776 725 S HN 0.573 nan 8.310 nan 0.000 0.514 726 G N 2.260 111.079 108.800 0.033 0.000 2.690 726 G HA2 0.203 4.164 3.960 0.001 0.000 0.239 726 G HA3 0.203 4.164 3.960 0.001 0.000 0.239 726 G C -0.903 173.797 174.900 -0.333 0.000 1.233 726 G CA -0.566 44.428 45.100 -0.177 0.000 0.847 726 G HN 0.344 nan 8.290 nan 0.000 0.588 727 D N -0.829 119.316 120.400 -0.425 0.000 2.312 727 D HA 0.404 5.045 4.640 0.001 0.000 0.252 727 D C -1.024 174.942 176.300 -0.558 0.000 1.150 727 D CA 0.081 53.883 54.000 -0.330 0.000 0.870 727 D CB 0.687 41.368 40.800 -0.198 0.000 1.153 727 D HN 0.302 nan 8.370 nan 0.000 0.457 728 Y N 0.183 120.465 120.300 -0.031 0.000 2.331 728 Y HA 0.225 4.775 4.550 0.001 0.000 0.326 728 Y C 0.257 176.140 175.900 -0.028 0.000 1.020 728 Y CA -1.005 57.074 58.100 -0.035 0.000 1.136 728 Y CB 1.546 39.975 38.460 -0.051 0.000 1.157 728 Y HN 0.387 nan 8.280 nan 0.000 0.444 729 E N 4.540 124.805 120.200 0.108 0.000 2.349 729 E HA 0.221 4.571 4.350 0.001 0.000 0.265 729 E C -1.857 174.781 176.600 0.063 0.000 1.064 729 E CA -2.009 54.427 56.400 0.061 0.000 0.886 729 E CB 1.461 31.178 29.700 0.029 0.000 1.036 729 E HN 0.335 nan 8.360 nan 0.000 0.413 730 P HA -0.171 nan 4.420 nan 0.000 0.223 730 P C 0.805 178.112 177.300 0.011 0.000 1.140 730 P CA 1.295 64.407 63.100 0.020 0.000 0.783 730 P CB 0.134 31.839 31.700 0.009 0.000 0.759 731 S N -2.361 113.351 115.700 0.020 0.000 2.528 731 S HA 0.011 4.482 4.470 0.001 0.000 0.219 731 S C 1.302 175.918 174.600 0.026 0.000 0.985 731 S CA 0.141 58.349 58.200 0.014 0.000 0.914 731 S CB -0.497 62.710 63.200 0.011 0.000 0.776 731 S HN 0.207 nan 8.310 nan 0.000 0.526 732 Q N 0.568 120.402 119.800 0.057 0.000 2.286 732 Q HA 0.510 4.850 4.340 0.001 0.000 0.281 732 Q C 1.372 177.395 176.000 0.038 0.000 0.897 732 Q CA 0.036 55.895 55.803 0.094 0.000 1.023 732 Q CB 0.450 29.313 28.738 0.209 0.000 1.151 732 Q HN 0.671 nan 8.270 nan 0.000 0.445 733 A N 0.755 123.561 122.820 -0.025 0.000 1.930 733 A HA -0.217 4.103 4.320 0.001 0.000 0.217 733 A C 1.915 179.443 177.584 -0.093 0.000 1.175 733 A CA 1.342 53.322 52.037 -0.096 0.000 0.627 733 A CB -0.093 18.868 19.000 -0.066 0.000 0.815 733 A HN 0.499 nan 8.150 nan 0.000 0.443 734 E N -0.035 120.142 120.200 -0.037 0.000 2.085 734 E HA -0.256 4.095 4.350 0.001 0.000 0.194 734 E C 2.065 178.657 176.600 -0.013 0.000 0.994 734 E CA 1.614 58.002 56.400 -0.021 0.000 0.801 734 E CB -0.124 29.576 29.700 -0.000 0.000 0.743 734 E HN 0.637 nan 8.360 nan 0.000 0.453 735 K N 0.258 120.671 120.400 0.021 0.000 2.097 735 K HA -0.165 4.155 4.320 0.001 0.000 0.205 735 K C 2.308 178.923 176.600 0.026 0.000 1.050 735 K CA 0.978 57.310 56.287 0.076 0.000 0.938 735 K CB -0.148 32.460 32.500 0.180 0.000 0.718 735 K HN 0.138 nan 8.250 nan 0.000 0.442 736 L N 1.068 122.172 121.223 -0.199 0.000 1.989 736 L HA -0.158 4.183 4.340 0.001 0.000 0.211 736 L C 1.992 178.690 176.870 -0.287 0.000 1.071 736 L CA 1.546 56.043 54.840 -0.572 0.000 0.749 736 L CB -0.568 40.919 42.059 -0.953 0.000 0.890 736 L HN -0.006 nan 8.230 nan 0.000 0.431 737 V N -0.338 119.458 119.914 -0.196 0.000 2.332 737 V HA -0.327 3.793 4.120 0.001 0.000 0.248 737 V C 2.667 178.743 176.094 -0.030 0.000 1.055 737 V CA 1.965 64.205 62.300 -0.101 0.000 1.038 737 V CB -0.696 31.091 31.823 -0.059 0.000 0.651 737 V HN 0.613 nan 8.190 nan 0.000 0.450 738 Q N 0.186 119.979 119.800 -0.011 0.000 2.079 738 Q HA -0.195 4.146 4.340 0.001 0.000 0.200 738 Q C 1.847 177.874 176.000 0.045 0.000 0.974 738 Q CA 1.974 57.794 55.803 0.029 0.000 0.840 738 Q CB -0.424 28.336 28.738 0.036 0.000 0.898 738 Q HN 0.635 nan 8.270 nan 0.000 0.430 739 D N -0.303 120.120 120.400 0.039 0.000 2.144 739 D HA -0.131 4.510 4.640 0.001 0.000 0.199 739 D C 1.798 178.133 176.300 0.058 0.000 0.984 739 D CA 0.917 54.955 54.000 0.063 0.000 0.834 739 D CB -0.099 40.764 40.800 0.104 0.000 0.955 739 D HN 0.312 nan 8.370 nan 0.000 0.465 740 L N 0.326 121.558 121.223 0.015 0.000 2.191 740 L HA -0.141 4.200 4.340 0.001 0.000 0.212 740 L C 2.688 179.644 176.870 0.143 0.000 1.103 740 L CA 0.526 55.396 54.840 0.049 0.000 0.769 740 L CB -0.216 41.844 42.059 0.002 0.000 0.908 740 L HN 0.205 nan 8.230 nan 0.000 0.438 741 C N 0.092 119.466 119.300 0.124 0.000 2.518 741 C HA -0.092 4.369 4.460 0.001 0.000 0.279 741 C C 2.397 177.490 174.990 0.171 0.000 1.279 741 C CA 0.752 59.865 59.018 0.157 0.000 1.703 741 C CB -0.480 27.330 27.740 0.116 0.000 2.072 741 C HN 0.505 nan 8.230 nan 0.000 0.487 742 D N 0.345 120.823 120.400 0.130 0.000 2.224 742 D HA -0.043 4.598 4.640 0.001 0.000 0.205 742 D C 2.171 178.552 176.300 0.135 0.000 0.965 742 D CA 1.032 55.104 54.000 0.120 0.000 0.852 742 D CB -0.327 40.524 40.800 0.086 0.000 0.947 742 D HN 0.643 nan 8.370 nan 0.000 0.494 743 E N -0.236 120.056 120.200 0.153 0.000 2.162 743 E HA 0.008 4.359 4.350 0.001 0.000 0.193 743 E C 1.882 178.666 176.600 0.307 0.000 0.953 743 E CA 0.921 57.425 56.400 0.174 0.000 0.849 743 E CB 0.048 29.825 29.700 0.128 0.000 0.810 743 E HN 0.340 nan 8.360 nan 0.000 0.470 744 T N -2.943 111.816 114.554 0.340 0.000 3.023 744 T HA 0.350 4.701 4.350 0.001 0.000 0.253 744 T C 1.385 176.549 174.700 0.773 0.000 1.038 744 T CA 0.435 62.865 62.100 0.551 0.000 0.962 744 T CB 0.702 69.712 68.868 0.236 0.000 1.018 744 T HN 0.212 nan 8.240 nan 0.000 0.521 745 G N 1.946 111.072 108.800 0.543 0.000 2.176 745 G HA2 -0.216 3.745 3.960 0.001 0.000 0.252 745 G HA3 -0.216 3.745 3.960 0.001 0.000 0.252 745 G C -0.060 175.166 174.900 0.543 0.000 1.024 745 G CA 0.046 45.473 45.100 0.545 0.000 0.755 745 G HN 0.675 nan 8.290 nan 0.000 0.507 746 I N 0.657 121.493 120.570 0.443 0.000 2.342 746 I HA 0.303 4.474 4.170 0.001 0.000 0.291 746 I C 1.296 177.534 176.117 0.200 0.000 1.010 746 I CA -0.856 60.628 61.300 0.307 0.000 1.308 746 I CB 0.849 39.048 38.000 0.332 0.000 1.400 746 I HN 0.038 nan 8.210 nan 0.000 0.488 747 R N 5.163 125.738 120.500 0.125 0.000 2.640 747 R HA 0.013 4.354 4.340 0.001 0.000 0.270 747 R C 1.064 177.450 176.300 0.143 0.000 1.024 747 R CA 0.005 56.177 56.100 0.121 0.000 1.085 747 R CB 0.682 31.016 30.300 0.057 0.000 0.963 747 R HN 0.586 nan 8.270 nan 0.000 0.426 748 K N 1.667 122.131 120.400 0.106 0.000 2.044 748 K HA -0.239 4.082 4.320 0.001 0.000 0.210 748 K C 1.593 178.242 176.600 0.081 0.000 1.049 748 K CA 1.832 58.168 56.287 0.082 0.000 0.927 748 K CB -0.156 32.380 32.500 0.060 0.000 0.713 748 K HN 0.415 nan 8.250 nan 0.000 0.443 749 N N 0.157 118.908 118.700 0.086 0.000 2.459 749 N HA -0.118 4.623 4.740 0.001 0.000 0.181 749 N C 1.297 176.891 175.510 0.140 0.000 1.046 749 N CA 0.524 53.624 53.050 0.083 0.000 0.904 749 N CB -0.040 38.484 38.487 0.062 0.000 0.964 749 N HN 0.078 nan 8.380 nan 0.000 0.444 750 F N 0.717 120.640 119.950 -0.045 0.000 2.128 750 F HA 0.083 4.611 4.527 0.001 0.000 0.295 750 F C 2.304 178.072 175.800 -0.054 0.000 1.100 750 F CA 0.928 58.876 58.000 -0.087 0.000 1.260 750 F CB -0.818 38.084 39.000 -0.163 0.000 1.009 750 F HN -0.067 nan 8.300 nan 0.000 0.476 751 S N -0.296 115.399 115.700 -0.009 0.000 2.370 751 S HA -0.192 4.279 4.470 0.001 0.000 0.226 751 S C 1.992 176.584 174.600 -0.014 0.000 1.033 751 S CA 1.839 60.034 58.200 -0.008 0.000 1.011 751 S CB -0.671 62.583 63.200 0.090 0.000 0.852 751 S HN 0.477 nan 8.310 nan 0.000 0.457 752 T N 1.124 115.680 114.554 0.002 0.000 2.708 752 T HA -0.091 4.260 4.350 0.001 0.000 0.266 752 T C 2.119 176.817 174.700 -0.003 0.000 1.037 752 T CA 1.499 63.601 62.100 0.003 0.000 1.146 752 T CB -0.446 68.433 68.868 0.019 0.000 0.865 752 T HN 0.401 nan 8.240 nan 0.000 0.435 753 S N 0.417 116.116 115.700 -0.002 0.000 2.368 753 S HA -0.029 4.442 4.470 0.001 0.000 0.225 753 S C 2.034 176.574 174.600 -0.099 0.000 1.030 753 S CA 0.815 59.014 58.200 -0.001 0.000 0.999 753 S CB -0.478 62.763 63.200 0.069 0.000 0.844 753 S HN 0.440 nan 8.310 nan 0.000 0.459 754 I N 1.191 121.595 120.570 -0.277 0.000 2.179 754 I HA -0.179 3.991 4.170 0.001 0.000 0.242 754 I C 2.177 178.160 176.117 -0.223 0.000 1.088 754 I CA 1.104 62.089 61.300 -0.527 0.000 1.357 754 I CB -0.400 37.007 38.000 -0.988 0.000 1.051 754 I HN 0.291 nan 8.210 nan 0.000 0.409 755 L N 0.098 121.294 121.223 -0.045 0.000 2.127 755 L HA -0.226 4.115 4.340 0.001 0.000 0.211 755 L C 2.584 179.454 176.870 0.000 0.000 1.089 755 L CA 1.501 56.355 54.840 0.023 0.000 0.757 755 L CB -0.940 41.127 42.059 0.015 0.000 0.899 755 L HN 0.297 nan 8.230 nan 0.000 0.434 756 T N -0.830 113.732 114.554 0.014 0.000 2.777 756 T HA -0.191 4.160 4.350 0.001 0.000 0.266 756 T C 1.929 176.596 174.700 -0.056 0.000 1.040 756 T CA 1.520 63.658 62.100 0.063 0.000 1.141 756 T CB -0.399 68.530 68.868 0.101 0.000 0.868 756 T HN 0.671 nan 8.240 nan 0.000 0.444 757 C N 1.098 120.376 119.300 -0.037 0.000 2.500 757 C HA 0.311 4.772 4.460 0.001 0.000 0.273 757 C C 2.044 177.048 174.990 0.023 0.000 1.428 757 C CA -0.308 58.718 59.018 0.013 0.000 1.766 757 C CB -1.730 26.064 27.740 0.090 0.000 1.817 757 C HN 0.462 nan 8.230 nan 0.000 0.543 758 L N 1.024 122.211 121.223 -0.060 0.000 2.607 758 L HA 0.177 4.518 4.340 0.001 0.000 0.228 758 L C 1.413 178.165 176.870 -0.196 0.000 1.123 758 L CA 0.209 55.032 54.840 -0.028 0.000 0.890 758 L CB -0.406 41.659 42.059 0.010 0.000 1.103 758 L HN 0.350 nan 8.230 nan 0.000 0.468 759 S N 0.525 115.909 115.700 -0.526 0.000 3.587 759 S HA -0.218 4.253 4.470 0.001 0.000 0.337 759 S C 1.330 175.598 174.600 -0.553 0.000 1.119 759 S CA 0.710 58.206 58.200 -1.173 0.000 0.976 759 S CB -1.498 61.128 63.200 -0.956 0.000 0.922 759 S HN 0.883 nan 8.310 nan 0.000 0.503 760 G N 0.683 109.381 108.800 -0.171 0.000 2.168 760 G HA2 -0.308 3.652 3.960 0.001 0.000 0.263 760 G HA3 -0.308 3.652 3.960 0.001 0.000 0.263 760 G C -0.297 174.608 174.900 0.008 0.000 0.977 760 G CA 0.326 45.446 45.100 0.033 0.000 0.659 760 G HN 0.721 nan 8.290 nan 0.000 0.533 761 D N 1.000 121.391 120.400 -0.015 0.000 2.402 761 D HA 0.416 5.056 4.640 0.001 0.000 0.235 761 D C 1.401 177.735 176.300 0.056 0.000 1.226 761 D CA -0.318 53.694 54.000 0.020 0.000 0.918 761 D CB -0.100 40.711 40.800 0.019 0.000 1.043 761 D HN 0.364 nan 8.370 nan 0.000 0.506 765 F N 2.802 122.783 119.950 0.053 0.000 2.102 765 F HA 0.007 4.535 4.527 0.001 0.000 0.298 765 F C -0.102 175.806 175.800 0.180 0.000 1.105 765 F CA 2.499 60.547 58.000 0.079 0.000 1.239 765 F CB -0.835 38.172 39.000 0.012 0.000 0.991 765 F HN 0.234 nan 8.300 nan 0.000 0.474 766 P HA -0.177 nan 4.420 nan 0.000 0.216 766 P C 1.455 178.837 177.300 0.138 0.000 1.153 766 P CA 1.694 64.848 63.100 0.090 0.000 0.848 766 P CB -0.200 31.470 31.700 -0.050 0.000 0.787 767 R N -1.253 119.326 120.500 0.132 0.000 2.091 767 R HA -0.224 4.117 4.340 0.001 0.000 0.238 767 R C 2.292 178.606 176.300 0.024 0.000 1.136 767 R CA 1.513 57.675 56.100 0.102 0.000 0.959 767 R CB -1.023 29.337 30.300 0.099 0.000 0.856 767 R HN 0.147 nan 8.270 nan 0.000 0.437 768 Y N 0.115 120.328 120.300 -0.145 0.000 2.097 768 Y HA -0.270 4.281 4.550 0.001 0.000 0.282 768 Y C 1.745 177.370 175.900 -0.457 0.000 1.152 768 Y CA 2.191 60.088 58.100 -0.338 0.000 1.136 768 Y CB -0.386 37.739 38.460 -0.558 0.000 0.975 768 Y HN 0.018 nan 8.280 nan 0.000 0.498 769 F N -0.515 119.338 119.950 -0.161 0.000 2.146 769 F HA -0.198 4.330 4.527 0.002 0.000 0.298 769 F C 2.212 177.744 175.800 -0.446 0.000 1.096 769 F CA 1.265 59.014 58.000 -0.418 0.000 1.275 769 F CB -0.653 38.200 39.000 -0.244 0.000 1.008 769 F HN 0.015 nan 8.300 nan 0.000 0.480 770 L N -0.620 120.625 121.223 0.036 0.000 2.042 770 L HA -0.205 4.136 4.340 0.001 0.000 0.210 770 L C 1.332 178.240 176.870 0.062 0.000 1.076 770 L CA 0.976 55.888 54.840 0.119 0.000 0.749 770 L CB -0.600 41.548 42.059 0.148 0.000 0.893 770 L HN 0.118 nan 8.230 nan 0.000 0.432 774 K N 0.777 121.319 120.400 0.236 0.000 2.057 774 K HA -0.110 4.211 4.320 0.001 0.000 0.207 774 K C 0.465 177.122 176.600 0.094 0.000 1.049 774 K CA 2.237 58.609 56.287 0.142 0.000 0.931 774 K CB 0.018 32.579 32.500 0.103 0.000 0.714 774 K HN 0.097 nan 8.250 nan 0.000 0.440 775 D N 0.098 120.543 120.400 0.075 0.000 2.433 775 D HA 0.033 4.674 4.640 0.001 0.000 0.211 775 D C -0.476 175.854 176.300 0.049 0.000 1.114 775 D CA -0.008 54.019 54.000 0.046 0.000 0.837 775 D CB 0.308 41.121 40.800 0.022 0.000 0.984 775 D HN 0.191 nan 8.370 nan 0.000 0.505 776 N N 0.993 119.744 118.700 0.085 0.000 2.725 776 N HA -0.169 4.572 4.740 0.001 0.000 0.251 776 N C -0.757 174.785 175.510 0.053 0.000 1.031 776 N CA 0.387 53.492 53.050 0.091 0.000 0.720 776 N CB -0.961 37.565 38.487 0.065 0.000 0.930 776 N HN 0.184 nan 8.380 nan 0.000 0.543 777 V N 0.592 120.522 119.914 0.026 0.000 2.709 777 V HA 0.495 4.616 4.120 0.001 0.000 0.308 777 V C -0.662 175.414 176.094 -0.030 0.000 1.062 777 V CA -0.959 61.340 62.300 -0.001 0.000 0.901 777 V CB 2.249 34.062 31.823 -0.017 0.000 1.003 777 V HN 0.331 nan 8.190 nan 0.000 0.425 778 N N 7.040 125.739 118.700 -0.001 0.000 2.531 778 N HA 0.585 5.326 4.740 0.001 0.000 0.268 778 N C -2.653 172.886 175.510 0.049 0.000 1.023 778 N CA -1.072 51.993 53.050 0.026 0.000 0.896 778 N CB 2.211 40.746 38.487 0.081 0.000 1.233 778 N HN 0.703 nan 8.380 nan 0.000 0.512 779 P HA 0.484 nan 4.420 nan 0.000 0.280 779 P C -2.983 174.220 177.300 -0.163 0.000 1.272 779 P CA -1.537 61.529 63.100 -0.057 0.000 0.819 779 P CB 0.601 32.362 31.700 0.103 0.000 1.122 780 P HA 0.079 nan 4.420 nan 0.000 0.266 780 P C -1.655 175.555 177.300 -0.149 0.000 1.215 780 P CA -0.809 62.147 63.100 -0.240 0.000 0.763 780 P CB -0.159 31.339 31.700 -0.336 0.000 0.806 781 P HA -0.050 nan 4.420 nan 0.000 0.227 781 P C -0.066 177.178 177.300 -0.093 0.000 1.161 781 P CA 1.266 64.327 63.100 -0.064 0.000 0.788 781 P CB 0.481 32.161 31.700 -0.035 0.000 0.822 782 N N 0.040 118.670 118.700 -0.115 0.000 2.610 782 N HA 0.194 4.935 4.740 0.001 0.000 0.307 782 N C -0.982 174.376 175.510 -0.254 0.000 1.813 782 N CA -0.088 52.869 53.050 -0.155 0.000 0.901 782 N CB 1.796 40.233 38.487 -0.084 0.000 1.354 782 N HN -0.049 nan 8.380 nan 0.000 0.491 783 V N 1.668 121.379 119.914 -0.337 0.000 2.448 783 V HA 0.413 4.534 4.120 0.001 0.000 0.295 783 V C -2.216 173.564 176.094 -0.524 0.000 1.025 783 V CA -2.001 59.959 62.300 -0.567 0.000 0.859 783 V CB 2.361 33.935 31.823 -0.415 0.000 0.988 783 V HN 0.012 nan 8.190 nan 0.000 0.431 784 P HA 0.217 nan 4.420 nan 0.000 0.264 784 P C 1.005 178.215 177.300 -0.151 0.000 1.193 784 P CA 1.527 64.384 63.100 -0.404 0.000 0.763 784 P CB 0.665 32.161 31.700 -0.340 0.000 0.810 785 G N 2.850 111.717 108.800 0.111 0.000 2.241 785 G HA2 -0.235 3.726 3.960 0.001 0.000 0.244 785 G HA3 -0.235 3.726 3.960 0.001 0.000 0.244 785 G C 0.125 175.014 174.900 -0.018 0.000 0.998 785 G CA -0.335 44.779 45.100 0.022 0.000 0.621 785 G HN 0.504 nan 8.290 nan 0.000 0.519 786 I N 0.875 121.440 120.570 -0.009 0.000 2.337 786 I HA 0.367 4.537 4.170 0.001 0.000 0.285 786 I C -0.218 175.908 176.117 0.016 0.000 1.041 786 I CA -0.856 60.469 61.300 0.042 0.000 1.199 786 I CB 0.447 38.450 38.000 0.006 0.000 1.370 786 I HN 0.100 nan 8.210 nan 0.000 0.470 787 W N 5.990 127.253 121.300 -0.062 0.000 2.388 787 W HA 0.264 4.925 4.660 0.001 0.000 0.308 787 W C 1.123 177.663 176.519 0.034 0.000 1.263 787 W CA -0.318 56.985 57.345 -0.070 0.000 1.286 787 W CB 0.806 30.139 29.460 -0.212 0.000 1.294 787 W HN 0.417 nan 8.180 nan 0.000 0.493 788 T N -1.642 113.054 114.554 0.237 0.000 2.847 788 T HA 0.085 4.436 4.350 0.001 0.000 0.279 788 T C 1.027 175.869 174.700 0.236 0.000 0.984 788 T CA -0.218 62.002 62.100 0.201 0.000 0.988 788 T CB 1.117 70.060 68.868 0.126 0.000 1.040 788 T HN 0.575 nan 8.240 nan 0.000 0.528 789 H N 0.341 119.492 119.070 0.134 0.000 2.352 789 H HA -0.098 4.459 4.556 0.001 0.000 0.299 789 H C 1.435 176.838 175.328 0.125 0.000 1.097 789 H CA 2.479 58.600 56.048 0.122 0.000 1.311 789 H CB -0.449 29.362 29.762 0.082 0.000 1.377 789 H HN 0.712 nan 8.280 nan 0.000 0.504 790 D N 0.073 120.520 120.400 0.079 0.000 2.117 790 D HA -0.130 4.511 4.640 0.001 0.000 0.197 790 D C 1.758 178.085 176.300 0.044 0.000 0.987 790 D CA 1.318 55.331 54.000 0.022 0.000 0.829 790 D CB -0.354 40.489 40.800 0.070 0.000 0.961 790 D HN 0.485 nan 8.370 nan 0.000 0.460 791 D N 0.577 121.052 120.400 0.125 0.000 2.104 791 D HA -0.128 4.513 4.640 0.001 0.000 0.194 791 D C 1.529 178.027 176.300 0.331 0.000 0.994 791 D CA 0.896 55.028 54.000 0.220 0.000 0.830 791 D CB -0.246 40.721 40.800 0.278 0.000 0.959 791 D HN 0.182 nan 8.370 nan 0.000 0.452 792 D N 0.568 121.148 120.400 0.299 0.000 2.144 792 D HA -0.113 4.528 4.640 0.001 0.000 0.199 792 D C 1.991 178.349 176.300 0.097 0.000 0.984 792 D CA 0.681 54.853 54.000 0.286 0.000 0.834 792 D CB -0.035 40.903 40.800 0.229 0.000 0.955 792 D HN 0.177 nan 8.370 nan 0.000 0.465 793 E N 0.521 120.679 120.200 -0.070 0.000 2.077 793 E HA -0.080 4.271 4.350 0.001 0.000 0.193 793 E C 2.233 178.832 176.600 -0.002 0.000 0.989 793 E CA 0.525 56.861 56.400 -0.106 0.000 0.800 793 E CB -0.299 29.297 29.700 -0.174 0.000 0.746 793 E HN 0.122 nan 8.360 nan 0.000 0.452 794 S N 1.182 116.914 115.700 0.052 0.000 2.356 794 S HA -0.151 4.319 4.470 0.001 0.000 0.223 794 S C 1.948 176.621 174.600 0.122 0.000 1.032 794 S CA 0.832 59.080 58.200 0.080 0.000 1.005 794 S CB -0.288 62.968 63.200 0.094 0.000 0.867 794 S HN 0.130 nan 8.310 nan 0.000 0.449 795 L N 1.809 123.156 121.223 0.207 0.000 2.083 795 L HA -0.005 4.335 4.340 0.001 0.000 0.209 795 L C 1.787 178.772 176.870 0.192 0.000 1.083 795 L CA 1.771 56.765 54.840 0.256 0.000 0.752 795 L CB -0.421 41.871 42.059 0.388 0.000 0.899 795 L HN 0.118 nan 8.230 nan 0.000 0.433 796 K N -0.633 119.828 120.400 0.102 0.000 2.432 796 K HA 0.032 4.353 4.320 0.001 0.000 0.196 796 K C 0.998 177.596 176.600 -0.003 0.000 1.038 796 K CA 0.573 56.849 56.287 -0.017 0.000 0.986 796 K CB -0.066 32.332 32.500 -0.170 0.000 0.782 796 K HN 0.546 nan 8.250 nan 0.000 0.485 797 S N -0.044 115.670 115.700 0.024 0.000 2.713 797 S HA 0.243 4.714 4.470 0.001 0.000 0.277 797 S C 0.440 175.059 174.600 0.032 0.000 1.168 797 S CA -0.819 57.393 58.200 0.019 0.000 0.994 797 S CB 0.960 64.171 63.200 0.018 0.000 1.054 797 S HN -0.009 nan 8.310 nan 0.000 0.555 798 N N 0.528 119.242 118.700 0.024 0.000 2.235 798 N HA 0.210 4.951 4.740 0.001 0.000 0.231 798 N C -1.234 174.290 175.510 0.024 0.000 1.177 798 N CA -0.097 52.968 53.050 0.026 0.000 0.874 798 N CB 0.233 38.731 38.487 0.019 0.000 1.097 798 N HN 0.660 nan 8.380 nan 0.000 0.518 799 D N 1.434 121.849 120.400 0.025 0.000 2.374 799 D HA 0.061 4.702 4.640 0.001 0.000 0.240 799 D C 1.026 177.341 176.300 0.026 0.000 1.229 799 D CA -0.026 53.987 54.000 0.022 0.000 0.895 799 D CB 0.827 41.639 40.800 0.020 0.000 1.046 799 D HN -0.050 nan 8.370 nan 0.000 0.498 800 Q N 2.455 122.269 119.800 0.024 0.000 2.364 800 Q HA -0.177 4.164 4.340 0.001 0.000 0.209 800 Q C 1.305 177.318 176.000 0.021 0.000 0.977 800 Q CA 0.806 56.624 55.803 0.025 0.000 0.885 800 Q CB 0.096 28.846 28.738 0.021 0.000 0.941 800 Q HN 0.573 nan 8.270 nan 0.000 0.464 801 E N 0.775 120.985 120.200 0.017 0.000 2.107 801 E HA -0.135 4.216 4.350 0.001 0.000 0.191 801 E C 1.691 178.298 176.600 0.013 0.000 0.982 801 E CA 1.061 57.468 56.400 0.012 0.000 0.809 801 E CB 0.142 29.847 29.700 0.009 0.000 0.756 801 E HN 0.146 nan 8.360 nan 0.000 0.459 802 Q N -0.050 119.762 119.800 0.020 0.000 2.187 802 Q HA 0.038 4.378 4.340 0.001 0.000 0.199 802 Q C 2.415 178.436 176.000 0.034 0.000 0.957 802 Q CA 0.904 56.721 55.803 0.024 0.000 0.857 802 Q CB -0.063 28.693 28.738 0.030 0.000 0.929 802 Q HN 0.434 nan 8.270 nan 0.000 0.453 803 I N 0.500 121.096 120.570 0.044 0.000 2.394 803 I HA -0.220 3.951 4.170 0.001 0.000 0.251 803 I C 2.653 178.793 176.117 0.040 0.000 1.136 803 I CA 0.698 62.033 61.300 0.059 0.000 1.425 803 I CB -0.216 37.822 38.000 0.062 0.000 1.079 803 I HN 0.154 nan 8.210 nan 0.000 0.425 804 R N 1.739 122.253 120.500 0.023 0.000 2.083 804 R HA -0.195 4.146 4.340 0.001 0.000 0.237 804 R C 2.192 178.488 176.300 -0.007 0.000 1.137 804 R CA 1.629 57.735 56.100 0.010 0.000 0.951 804 R CB -0.036 30.267 30.300 0.006 0.000 0.851 804 R HN 0.274 nan 8.270 nan 0.000 0.434 805 K N 0.353 120.744 120.400 -0.014 0.000 2.148 805 K HA -0.100 4.221 4.320 0.001 0.000 0.204 805 K C 2.202 178.757 176.600 -0.076 0.000 1.050 805 K CA 1.037 57.298 56.287 -0.044 0.000 0.942 805 K CB -0.105 32.371 32.500 -0.041 0.000 0.724 805 K HN 0.251 nan 8.250 nan 0.000 0.446 806 L N 0.586 121.787 121.223 -0.037 0.000 2.017 806 L HA -0.182 4.159 4.340 0.001 0.000 0.208 806 L C 2.436 179.275 176.870 -0.052 0.000 1.073 806 L CA 0.995 55.811 54.840 -0.039 0.000 0.745 806 L CB -0.384 41.729 42.059 0.090 0.000 0.894 806 L HN 0.050 nan 8.230 nan 0.000 0.432 807 V N -0.057 119.858 119.914 0.003 0.000 2.515 807 V HA -0.281 3.839 4.120 0.001 0.000 0.250 807 V C 2.549 178.622 176.094 -0.036 0.000 1.058 807 V CA 1.978 64.286 62.300 0.014 0.000 1.064 807 V CB -0.110 31.734 31.823 0.035 0.000 0.675 807 V HN 0.420 nan 8.190 nan 0.000 0.461 808 K N 0.654 121.016 120.400 -0.063 0.000 2.057 808 K HA -0.205 4.116 4.320 0.001 0.000 0.206 808 K C 2.233 178.749 176.600 -0.140 0.000 1.050 808 K CA 2.139 58.380 56.287 -0.076 0.000 0.935 808 K CB -0.387 32.072 32.500 -0.068 0.000 0.715 808 K HN 0.492 nan 8.250 nan 0.000 0.439 809 K N -1.058 119.193 120.400 -0.248 0.000 2.007 809 K HA -0.128 4.193 4.320 0.001 0.000 0.206 809 K C 1.681 177.952 176.600 -0.549 0.000 1.047 809 K CA 1.433 57.446 56.287 -0.457 0.000 0.937 809 K CB -0.038 32.049 32.500 -0.687 0.000 0.718 809 K HN 0.332 nan 8.250 nan 0.000 0.438 810 H N -1.090 117.815 119.070 -0.274 0.000 2.604 810 H HA 0.235 4.791 4.556 0.001 0.000 0.273 810 H C 0.814 176.083 175.328 -0.097 0.000 0.971 810 H CA 0.906 56.794 56.048 -0.266 0.000 1.249 810 H CB 0.926 30.398 29.762 -0.484 0.000 1.449 810 H HN 0.454 nan 8.280 nan 0.000 0.512 811 G N 0.412 109.239 108.800 0.046 0.000 2.662 811 G HA2 -0.274 3.687 3.960 0.001 0.000 0.686 811 G HA3 -0.274 3.687 3.960 0.001 0.000 0.686 811 G C 1.077 176.033 174.900 0.093 0.000 1.271 811 G CA 0.186 45.319 45.100 0.055 0.000 0.816 811 G HN 0.298 nan 8.290 nan 0.000 0.608 812 T N -1.848 112.748 114.554 0.071 0.000 2.857 812 T HA 0.144 4.495 4.350 0.001 0.000 0.266 812 T C 2.622 177.369 174.700 0.077 0.000 1.048 812 T CA 2.090 64.235 62.100 0.076 0.000 1.139 812 T CB -0.503 68.397 68.868 0.052 0.000 0.874 812 T HN 1.961 nan 8.240 nan 0.000 0.455 813 G N 2.040 110.880 108.800 0.067 0.000 2.446 813 G HA2 -0.088 3.873 3.960 0.001 0.000 0.217 813 G HA3 -0.088 3.873 3.960 0.001 0.000 0.217 813 G C 1.198 176.138 174.900 0.067 0.000 1.168 813 G CA 0.069 45.202 45.100 0.056 0.000 0.771 813 G HN 0.482 nan 8.290 nan 0.000 0.551 819 K N 0.701 120.782 120.400 -0.532 0.000 2.113 819 K HA -0.121 4.200 4.320 0.001 0.000 0.208 819 K C 1.896 178.416 176.600 -0.132 0.000 1.047 819 K CA 1.756 57.887 56.287 -0.261 0.000 0.928 819 K CB -0.114 32.348 32.500 -0.062 0.000 0.716 819 K HN 0.085 nan 8.250 nan 0.000 0.446 820 R N 0.191 120.618 120.500 -0.123 0.000 2.070 820 R HA -0.151 4.190 4.340 0.001 0.000 0.232 820 R C 2.115 178.400 176.300 -0.026 0.000 1.138 820 R CA 1.596 57.671 56.100 -0.041 0.000 0.936 820 R CB -0.383 29.908 30.300 -0.016 0.000 0.839 820 R HN 0.077 nan 8.270 nan 0.000 0.429 821 F N 0.523 120.311 119.950 -0.271 0.000 2.115 821 F HA -0.277 4.251 4.527 0.001 0.000 0.300 821 F C 2.033 177.780 175.800 -0.089 0.000 1.092 821 F CA 1.580 59.435 58.000 -0.241 0.000 1.245 821 F CB -0.387 38.370 39.000 -0.404 0.000 0.995 821 F HN 0.048 nan 8.300 nan 0.000 0.481 822 F N 0.292 120.257 119.950 0.025 0.000 2.134 822 F HA -0.148 4.380 4.527 0.001 0.000 0.299 822 F C 1.481 177.251 175.800 -0.050 0.000 1.097 822 F CA 0.739 58.724 58.000 -0.025 0.000 1.264 822 F CB -1.500 37.476 39.000 -0.040 0.000 1.001 822 F HN -0.033 nan 8.300 nan 0.000 0.479 823 E N 1.748 122.033 120.200 0.142 0.000 1.896 823 E HA 0.141 4.492 4.350 0.001 0.000 0.276 823 E C 0.269 176.861 176.600 -0.013 0.000 1.171 823 E CA 0.269 56.698 56.400 0.048 0.000 1.118 823 E CB -0.101 29.614 29.700 0.025 0.000 1.077 823 E HN 0.203 nan 8.360 nan 0.000 0.452 824 K N 0.000 120.392 120.400 -0.013 0.000 2.780 824 K HA 0.000 4.321 4.320 0.001 0.000 0.191 824 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 824 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 824 K HN 0.000 nan 8.250 nan 0.000 0.543