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_A DATA FIRST_RESID 677 DATA SEQUENCE FSNEDIYDNI DPDTISFPPK IATTDLFLPL FFHFGSTRQF MDKLHEVISG DATA SEQUENCE DYEPSQAEKL VQDLCDETGI RKNFSTSILT CLSGDLMVFP RYFLNMFKDN DATA SEQUENCE VNPPPNVPGI WTHDDDESLK SNDQEQIRKL VKKHGTGRME MRKRFFEK 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 677 F HA 0.000 nan 4.527 nan 0.000 0.279 677 F C 0.000 175.830 175.800 0.050 0.000 0.967 677 F CA 0.000 58.026 58.000 0.043 0.000 1.383 677 F CB 0.000 39.029 39.000 0.048 0.000 1.145 678 S N -0.420 115.387 115.700 0.179 0.000 2.442 678 S HA -0.153 4.324 4.470 0.011 0.000 0.236 678 S C 1.589 176.262 174.600 0.121 0.000 1.007 678 S CA 1.675 59.953 58.200 0.130 0.000 0.965 678 S CB -0.283 62.964 63.200 0.078 0.000 0.773 678 S HN 0.319 nan 8.310 nan 0.000 0.504 679 N N 1.912 120.689 118.700 0.130 0.000 2.520 679 N HA 0.019 4.766 4.740 0.011 0.000 0.185 679 N C 1.264 176.865 175.510 0.151 0.000 1.068 679 N CA 0.967 54.086 53.050 0.114 0.000 0.911 679 N CB -0.289 38.259 38.487 0.102 0.000 0.961 679 N HN 0.709 nan 8.380 nan 0.000 0.446 680 E N -0.111 120.210 120.200 0.201 0.000 2.478 680 E HA -0.024 4.333 4.350 0.011 0.000 0.194 680 E C 0.459 177.207 176.600 0.246 0.000 1.045 680 E CA -0.028 56.534 56.400 0.270 0.000 0.868 680 E CB 0.168 29.973 29.700 0.175 0.000 0.885 680 E HN 0.237 nan 8.360 nan 0.000 0.505 681 D N 1.452 121.943 120.400 0.151 0.000 2.172 681 D HA -0.220 4.427 4.640 0.011 0.000 0.196 681 D C 1.781 178.124 176.300 0.073 0.000 0.999 681 D CA 0.792 54.856 54.000 0.107 0.000 0.856 681 D CB -0.157 40.688 40.800 0.075 0.000 0.934 681 D HN 0.247 nan 8.370 nan 0.000 0.453 682 I N -0.257 120.319 120.570 0.011 0.000 2.264 682 I HA -0.349 3.828 4.170 0.011 0.000 0.248 682 I C 1.664 177.694 176.117 -0.145 0.000 1.111 682 I CA 1.331 62.567 61.300 -0.107 0.000 1.382 682 I CB -0.065 37.803 38.000 -0.221 0.000 1.060 682 I HN 0.021 nan 8.210 nan 0.000 0.418 683 Y N 0.657 120.959 120.300 0.003 0.000 2.403 683 Y HA -0.222 4.335 4.550 0.011 0.000 0.291 683 Y C 2.009 177.918 175.900 0.014 0.000 1.143 683 Y CA 1.159 59.257 58.100 -0.004 0.000 1.257 683 Y CB -0.293 38.152 38.460 -0.025 0.000 0.984 683 Y HN 0.291 nan 8.280 nan 0.000 0.550 684 D N -1.341 119.152 120.400 0.155 0.000 2.367 684 D HA -0.019 4.627 4.640 0.011 0.000 0.207 684 D C 0.666 177.024 176.300 0.096 0.000 1.034 684 D CA 0.355 54.433 54.000 0.129 0.000 0.861 684 D CB -0.109 40.769 40.800 0.129 0.000 0.943 684 D HN 0.304 nan 8.370 nan 0.000 0.515 685 N N 0.758 119.494 118.700 0.060 0.000 2.313 685 N HA 0.110 4.857 4.740 0.011 0.000 0.207 685 N C 0.357 175.888 175.510 0.036 0.000 1.141 685 N CA -0.033 53.042 53.050 0.041 0.000 0.830 685 N CB 0.589 39.087 38.487 0.019 0.000 1.008 685 N HN 0.279 nan 8.380 nan 0.000 0.481 686 I N 0.817 121.418 120.570 0.051 0.000 2.668 686 I HA -0.079 4.098 4.170 0.011 0.000 0.285 686 I C 0.774 176.935 176.117 0.072 0.000 1.168 686 I CA 0.071 61.405 61.300 0.058 0.000 1.424 686 I CB 0.307 38.354 38.000 0.078 0.000 1.377 686 I HN -0.106 nan 8.210 nan 0.000 0.560 687 D N 9.906 130.342 120.400 0.060 0.000 2.343 687 D HA 0.108 4.755 4.640 0.011 0.000 0.255 687 D C -1.377 174.973 176.300 0.084 0.000 1.187 687 D CA -2.095 51.941 54.000 0.061 0.000 0.875 687 D CB 1.503 42.328 40.800 0.042 0.000 1.136 687 D HN 0.255 nan 8.370 nan 0.000 0.469 688 P HA -0.101 nan 4.420 nan 0.000 0.218 688 P C 0.495 177.851 177.300 0.094 0.000 1.149 688 P CA 0.681 63.855 63.100 0.123 0.000 0.817 688 P CB 0.447 32.215 31.700 0.113 0.000 0.785 689 D N -0.461 119.976 120.400 0.062 0.000 2.351 689 D HA -0.084 4.563 4.640 0.011 0.000 0.216 689 D C 1.763 178.094 176.300 0.052 0.000 0.968 689 D CA 1.434 55.463 54.000 0.048 0.000 0.899 689 D CB -0.681 40.137 40.800 0.030 0.000 0.907 689 D HN 0.338 nan 8.370 nan 0.000 0.514 690 T N -2.113 112.477 114.554 0.061 0.000 3.081 690 T HA 0.114 4.470 4.350 0.011 0.000 0.255 690 T C 1.003 175.745 174.700 0.069 0.000 1.113 690 T CA -0.104 62.030 62.100 0.057 0.000 1.082 690 T CB 0.089 68.988 68.868 0.052 0.000 0.939 690 T HN -0.006 nan 8.240 nan 0.000 0.506 691 I N 3.624 124.250 120.570 0.093 0.000 2.306 691 I HA 0.264 4.441 4.170 0.011 0.000 0.288 691 I C 0.340 176.512 176.117 0.092 0.000 1.036 691 I CA -0.787 60.575 61.300 0.103 0.000 1.221 691 I CB 1.198 39.300 38.000 0.169 0.000 1.385 691 I HN 0.241 nan 8.210 nan 0.000 0.472 692 S N 5.791 121.525 115.700 0.058 0.000 2.560 692 S HA 0.255 4.732 4.470 0.011 0.000 0.284 692 S C -0.607 174.029 174.600 0.059 0.000 1.327 692 S CA -0.333 57.903 58.200 0.058 0.000 1.055 692 S CB 0.706 63.922 63.200 0.026 0.000 0.868 692 S HN 0.391 nan 8.310 nan 0.000 0.506 693 F N 3.237 123.146 119.950 -0.069 0.000 2.443 693 F HA 0.626 5.153 4.527 0.000 0.000 0.335 693 F C -2.251 173.510 175.800 -0.065 0.000 1.104 693 F CA -2.020 55.911 58.000 -0.114 0.000 1.013 693 F CB 1.102 40.026 39.000 -0.127 0.000 1.136 693 F HN 0.496 nan 8.300 nan 0.000 0.470 694 P HA 0.392 nan 4.420 nan 0.000 0.284 694 P C -2.815 174.145 177.300 -0.567 0.000 1.258 694 P CA -1.594 60.762 63.100 -1.240 0.000 0.824 694 P CB 0.269 31.438 31.700 -0.884 0.000 1.038 695 P HA 0.026 nan 4.420 nan 0.000 0.269 695 P C 0.633 177.789 177.300 -0.241 0.000 1.215 695 P CA -0.187 62.675 63.100 -0.396 0.000 0.780 695 P CB 1.222 32.526 31.700 -0.661 0.000 0.898 696 K N 1.724 122.053 120.400 -0.118 0.000 2.097 696 K HA -0.146 4.181 4.320 0.011 0.000 0.206 696 K C 1.837 178.428 176.600 -0.016 0.000 1.049 696 K CA 1.026 57.281 56.287 -0.053 0.000 0.933 696 K CB -0.409 32.075 32.500 -0.027 0.000 0.717 696 K HN 0.286 nan 8.250 nan 0.000 0.442 697 I N 1.000 121.575 120.570 0.008 0.000 2.916 697 I HA -0.087 4.090 4.170 0.011 0.000 0.267 697 I C 0.110 176.309 176.117 0.137 0.000 1.263 697 I CA 0.428 61.781 61.300 0.088 0.000 1.471 697 I CB -0.107 37.997 38.000 0.173 0.000 1.089 697 I HN 0.132 nan 8.210 nan 0.000 0.468 698 A N 0.886 123.724 122.820 0.030 0.000 2.807 698 A HA 0.452 4.779 4.320 0.011 0.000 0.307 698 A C 0.681 178.407 177.584 0.237 0.000 1.532 698 A CA 0.057 52.108 52.037 0.023 0.000 1.215 698 A CB -0.999 17.698 19.000 -0.506 0.000 1.127 698 A HN 0.449 nan 8.150 nan 0.000 0.543 699 T N -1.562 113.168 114.554 0.294 0.000 2.888 699 T HA 0.445 4.801 4.350 0.011 0.000 0.283 699 T C 1.314 176.214 174.700 0.333 0.000 1.013 699 T CA 0.338 62.582 62.100 0.239 0.000 0.938 699 T CB 0.653 69.575 68.868 0.089 0.000 1.298 699 T HN 0.650 nan 8.240 nan 0.000 0.580 700 T N -1.991 112.670 114.554 0.179 0.000 3.081 700 T HA 0.012 4.369 4.350 0.011 0.000 0.255 700 T C 1.185 175.940 174.700 0.090 0.000 1.113 700 T CA 0.670 62.874 62.100 0.173 0.000 1.082 700 T CB -0.482 68.425 68.868 0.065 0.000 0.939 700 T HN 0.773 nan 8.240 nan 0.000 0.506 701 D N 0.941 121.350 120.400 0.015 0.000 2.349 701 D HA 0.051 4.698 4.640 0.011 0.000 0.224 701 D C 1.463 177.666 176.300 -0.161 0.000 1.029 701 D CA 0.100 54.065 54.000 -0.058 0.000 0.879 701 D CB -0.021 40.730 40.800 -0.081 0.000 0.906 701 D HN 0.456 nan 8.370 nan 0.000 0.528 702 L N -1.855 119.253 121.223 -0.192 0.000 2.758 702 L HA 0.295 4.641 4.340 0.011 0.000 0.234 702 L C -0.004 176.558 176.870 -0.513 0.000 1.049 702 L CA 0.003 54.538 54.840 -0.508 0.000 0.908 702 L CB 0.384 41.906 42.059 -0.894 0.000 1.362 702 L HN -0.187 nan 8.230 nan 0.000 0.499 703 F N 0.282 120.222 119.950 -0.016 0.000 2.561 703 F HA 0.591 5.129 4.527 0.018 0.000 0.321 703 F C -0.120 175.796 175.800 0.194 0.000 1.065 703 F CA -0.738 57.236 58.000 -0.044 0.000 0.934 703 F CB 1.636 40.263 39.000 -0.622 0.000 1.215 703 F HN -0.293 nan 8.300 nan 0.000 0.471 704 L N 2.469 123.939 121.223 0.412 0.000 2.365 704 L HA 0.460 4.807 4.340 0.011 0.000 0.267 704 L C -1.668 175.499 176.870 0.495 0.000 1.033 704 L CA -1.748 53.318 54.840 0.378 0.000 0.802 704 L CB 1.127 43.343 42.059 0.261 0.000 1.267 704 L HN 0.361 nan 8.230 nan 0.000 0.457 705 P HA -0.157 nan 4.420 nan 0.000 0.221 705 P C 1.435 178.928 177.300 0.321 0.000 1.145 705 P CA 0.588 63.938 63.100 0.417 0.000 0.795 705 P CB 0.212 32.046 31.700 0.224 0.000 0.775 706 L N -1.269 120.099 121.223 0.241 0.000 2.083 706 L HA -0.128 4.219 4.340 0.011 0.000 0.209 706 L C 2.087 179.010 176.870 0.088 0.000 1.083 706 L CA 1.653 56.560 54.840 0.112 0.000 0.752 706 L CB -1.518 40.607 42.059 0.110 0.000 0.899 706 L HN -0.103 nan 8.230 nan 0.000 0.433 707 F N -0.160 119.864 119.950 0.124 0.000 2.069 707 F HA -0.258 4.276 4.527 0.012 0.000 0.298 707 F C 1.939 177.780 175.800 0.070 0.000 1.113 707 F CA 1.799 59.862 58.000 0.106 0.000 1.214 707 F CB -0.522 38.395 39.000 -0.140 0.000 0.978 707 F HN 0.101 nan 8.300 nan 0.000 0.474 708 F N -0.683 119.426 119.950 0.265 0.000 2.604 708 F HA 0.014 4.544 4.527 0.006 0.000 0.298 708 F C 2.887 178.767 175.800 0.132 0.000 1.131 708 F CA 1.164 59.256 58.000 0.153 0.000 1.457 708 F CB -1.676 37.399 39.000 0.125 0.000 1.095 708 F HN 0.275 nan 8.300 nan 0.000 0.574 709 H N -0.396 118.762 119.070 0.146 0.000 2.462 709 H HA 0.063 4.626 4.556 0.011 0.000 0.292 709 H C 0.945 176.232 175.328 -0.069 0.000 1.049 709 H CA 0.244 56.293 56.048 0.003 0.000 1.334 709 H CB -1.153 28.544 29.762 -0.109 0.000 1.404 709 H HN 0.175 nan 8.280 nan 0.000 0.544 710 F N 0.272 120.185 119.950 -0.061 0.000 2.595 710 F HA 0.281 4.813 4.527 0.008 0.000 0.359 710 F C 1.860 177.479 175.800 -0.301 0.000 1.147 710 F CA 0.345 58.181 58.000 -0.273 0.000 1.341 710 F CB 1.259 39.907 39.000 -0.586 0.000 1.104 710 F HN 0.264 nan 8.300 nan 0.000 0.603 711 G N 0.278 109.048 108.800 -0.051 0.000 2.887 711 G HA2 0.272 4.239 3.960 0.011 0.000 0.211 711 G HA3 0.272 4.239 3.960 0.011 0.000 0.211 711 G C -0.376 174.435 174.900 -0.149 0.000 1.152 711 G CA 0.614 45.680 45.100 -0.055 0.000 0.769 711 G HN 0.650 nan 8.290 nan 0.000 0.541 712 S N -2.818 112.631 115.700 -0.419 0.000 2.578 712 S HA 0.318 4.795 4.470 0.011 0.000 0.272 712 S C 0.518 174.731 174.600 -0.645 0.000 1.145 712 S CA 0.177 58.153 58.200 -0.373 0.000 0.835 712 S CB 1.034 64.151 63.200 -0.138 0.000 1.104 712 S HN -0.134 nan 8.310 nan 0.000 0.458 713 T N 1.242 115.621 114.554 -0.291 0.000 2.759 713 T HA -0.101 4.256 4.350 0.011 0.000 0.269 713 T C 1.807 176.469 174.700 -0.062 0.000 1.042 713 T CA 1.831 63.883 62.100 -0.081 0.000 1.140 713 T CB -0.436 68.552 68.868 0.200 0.000 0.864 713 T HN 0.655 nan 8.240 nan 0.000 0.455 714 R N 0.831 121.288 120.500 -0.072 0.000 2.083 714 R HA -0.110 4.237 4.340 0.011 0.000 0.237 714 R C 2.547 178.758 176.300 -0.149 0.000 1.137 714 R CA 1.426 57.492 56.100 -0.057 0.000 0.951 714 R CB -0.174 30.105 30.300 -0.035 0.000 0.851 714 R HN 0.471 nan 8.270 nan 0.000 0.434 715 Q N -0.601 119.061 119.800 -0.231 0.000 2.112 715 Q HA -0.245 4.102 4.340 0.011 0.000 0.206 715 Q C 1.954 177.565 176.000 -0.647 0.000 0.987 715 Q CA 2.067 57.696 55.803 -0.291 0.000 0.858 715 Q CB -0.248 28.389 28.738 -0.167 0.000 0.905 715 Q HN 0.413 nan 8.270 nan 0.000 0.420 716 F N 0.590 119.912 119.950 -1.048 0.000 2.146 716 F HA -0.198 4.336 4.527 0.012 0.000 0.298 716 F C 2.115 177.596 175.800 -0.532 0.000 1.096 716 F CA 0.977 58.242 58.000 -1.226 0.000 1.275 716 F CB 0.013 38.508 39.000 -0.841 0.000 1.008 716 F HN -0.013 nan 8.300 nan 0.000 0.480 717 M N 0.427 119.784 119.600 -0.405 0.000 2.159 717 M HA -0.180 4.307 4.480 0.011 0.000 0.263 717 M C 1.657 177.826 176.300 -0.219 0.000 1.063 717 M CA 1.390 56.479 55.300 -0.353 0.000 1.110 717 M CB -1.310 31.289 32.600 -0.002 0.000 1.374 717 M HN 0.150 nan 8.290 nan 0.000 0.411 718 D N 0.260 120.577 120.400 -0.138 0.000 2.144 718 D HA -0.145 4.502 4.640 0.011 0.000 0.199 718 D C 2.028 178.277 176.300 -0.084 0.000 0.984 718 D CA 1.192 55.171 54.000 -0.034 0.000 0.834 718 D CB -0.135 40.629 40.800 -0.059 0.000 0.955 718 D HN 0.163 nan 8.370 nan 0.000 0.465 719 K N 0.205 120.474 120.400 -0.217 0.000 2.155 719 K HA -0.036 4.291 4.320 0.011 0.000 0.203 719 K C 1.830 178.313 176.600 -0.195 0.000 1.052 719 K CA 0.263 56.469 56.287 -0.135 0.000 0.948 719 K CB -0.358 32.116 32.500 -0.043 0.000 0.728 719 K HN 0.008 nan 8.250 nan 0.000 0.448 720 L N 0.335 121.302 121.223 -0.427 0.000 2.017 720 L HA -0.132 4.215 4.340 0.011 0.000 0.208 720 L C 1.603 178.318 176.870 -0.259 0.000 1.073 720 L CA 1.980 56.557 54.840 -0.438 0.000 0.745 720 L CB -0.698 40.902 42.059 -0.764 0.000 0.894 720 L HN 0.331 nan 8.230 nan 0.000 0.432 721 H N -0.561 118.422 119.070 -0.146 0.000 2.353 721 H HA -0.137 4.425 4.556 0.010 0.000 0.300 721 H C 2.140 177.442 175.328 -0.044 0.000 1.090 721 H CA 1.891 57.899 56.048 -0.067 0.000 1.327 721 H CB 0.084 29.812 29.762 -0.057 0.000 1.383 721 H HN 0.464 nan 8.280 nan 0.000 0.508 722 E N -0.040 120.202 120.200 0.070 0.000 2.058 722 E HA -0.159 4.198 4.350 0.011 0.000 0.194 722 E C 2.329 178.952 176.600 0.038 0.000 0.997 722 E CA 1.358 57.784 56.400 0.042 0.000 0.801 722 E CB -0.042 29.674 29.700 0.027 0.000 0.746 722 E HN 0.185 nan 8.360 nan 0.000 0.450 723 V N 2.222 122.147 119.914 0.017 0.000 2.261 723 V HA -0.247 3.880 4.120 0.011 0.000 0.246 723 V C 2.397 178.556 176.094 0.109 0.000 1.047 723 V CA 2.007 64.337 62.300 0.049 0.000 1.015 723 V CB -0.602 31.219 31.823 -0.003 0.000 0.642 723 V HN 0.411 nan 8.190 nan 0.000 0.446 724 I N -0.006 120.576 120.570 0.021 0.000 3.291 724 I HA -0.055 4.121 4.170 0.011 0.000 0.279 724 I C 2.334 178.519 176.117 0.113 0.000 1.294 724 I CA 1.389 62.709 61.300 0.034 0.000 1.428 724 I CB -0.523 37.409 38.000 -0.113 0.000 1.070 724 I HN 0.393 nan 8.210 nan 0.000 0.478 725 S N 1.503 117.257 115.700 0.090 0.000 2.428 725 S HA 0.074 4.551 4.470 0.011 0.000 0.230 725 S C 1.540 176.161 174.600 0.035 0.000 1.014 725 S CA 0.280 58.520 58.200 0.066 0.000 0.957 725 S CB -1.280 61.949 63.200 0.048 0.000 0.784 725 S HN 0.577 nan 8.310 nan 0.000 0.499 726 G N 1.157 109.970 108.800 0.023 0.000 2.670 726 G HA2 0.156 4.123 3.960 0.011 0.000 0.233 726 G HA3 0.156 4.123 3.960 0.011 0.000 0.233 726 G C -0.715 174.017 174.900 -0.280 0.000 1.251 726 G CA -0.210 44.785 45.100 -0.174 0.000 0.849 726 G HN 0.305 nan 8.290 nan 0.000 0.588 727 D N 0.388 120.561 120.400 -0.379 0.000 2.411 727 D HA 0.296 4.943 4.640 0.011 0.000 0.225 727 D C -0.841 175.212 176.300 -0.412 0.000 1.156 727 D CA 0.116 53.956 54.000 -0.266 0.000 0.874 727 D CB 0.357 41.064 40.800 -0.155 0.000 1.034 727 D HN 0.207 nan 8.370 nan 0.000 0.502 728 Y N 2.108 122.389 120.300 -0.032 0.000 2.334 728 Y HA 0.207 4.764 4.550 0.011 0.000 0.336 728 Y C 1.005 176.888 175.900 -0.029 0.000 0.960 728 Y CA -0.906 57.172 58.100 -0.038 0.000 1.164 728 Y CB 1.127 39.553 38.460 -0.058 0.000 1.155 728 Y HN 0.121 nan 8.280 nan 0.000 0.478 729 E N 4.351 124.607 120.200 0.094 0.000 2.374 729 E HA 0.103 4.460 4.350 0.011 0.000 0.260 729 E C -1.651 174.983 176.600 0.057 0.000 1.101 729 E CA -1.805 54.627 56.400 0.055 0.000 0.907 729 E CB 0.555 30.271 29.700 0.026 0.000 1.014 729 E HN 0.401 nan 8.360 nan 0.000 0.427 730 P HA -0.170 nan 4.420 nan 0.000 0.219 730 P C 1.079 178.378 177.300 -0.002 0.000 1.144 730 P CA 1.497 64.604 63.100 0.012 0.000 0.806 730 P CB 0.177 31.881 31.700 0.007 0.000 0.771 731 S N -2.176 113.529 115.700 0.007 0.000 2.528 731 S HA 0.016 4.493 4.470 0.011 0.000 0.219 731 S C 1.322 175.925 174.600 0.005 0.000 0.985 731 S CA 0.084 58.282 58.200 -0.002 0.000 0.914 731 S CB -0.610 62.589 63.200 -0.000 0.000 0.776 731 S HN 0.215 nan 8.310 nan 0.000 0.526 732 Q N 0.814 120.632 119.800 0.031 0.000 2.296 732 Q HA 0.492 4.838 4.340 0.011 0.000 0.273 732 Q C 1.565 177.563 176.000 -0.003 0.000 0.900 732 Q CA 0.055 55.890 55.803 0.054 0.000 0.993 732 Q CB 0.155 28.985 28.738 0.154 0.000 1.132 732 Q HN 0.677 nan 8.270 nan 0.000 0.439 733 A N 0.858 123.649 122.820 -0.048 0.000 1.948 733 A HA -0.286 4.041 4.320 0.011 0.000 0.220 733 A C 1.904 179.430 177.584 -0.097 0.000 1.177 733 A CA 1.716 53.694 52.037 -0.098 0.000 0.636 733 A CB -0.110 18.839 19.000 -0.085 0.000 0.815 733 A HN 0.488 nan 8.150 nan 0.000 0.449 734 E N -0.701 119.468 120.200 -0.051 0.000 2.028 734 E HA -0.181 4.176 4.350 0.011 0.000 0.191 734 E C 2.143 178.724 176.600 -0.031 0.000 0.988 734 E CA 1.273 57.650 56.400 -0.037 0.000 0.799 734 E CB -0.112 29.578 29.700 -0.017 0.000 0.755 734 E HN 0.619 nan 8.360 nan 0.000 0.447 735 K N 0.523 120.924 120.400 0.001 0.000 2.103 735 K HA -0.204 4.122 4.320 0.011 0.000 0.207 735 K C 2.249 178.846 176.600 -0.004 0.000 1.048 735 K CA 1.005 57.319 56.287 0.044 0.000 0.930 735 K CB -0.148 32.427 32.500 0.125 0.000 0.716 735 K HN 0.068 nan 8.250 nan 0.000 0.444 736 L N 1.249 122.365 121.223 -0.179 0.000 1.971 736 L HA -0.194 4.152 4.340 0.011 0.000 0.215 736 L C 2.288 178.982 176.870 -0.293 0.000 1.072 736 L CA 2.126 56.648 54.840 -0.529 0.000 0.758 736 L CB -0.946 40.648 42.059 -0.776 0.000 0.889 736 L HN 0.213 nan 8.230 nan 0.000 0.433 737 V N -2.027 117.767 119.914 -0.200 0.000 2.392 737 V HA -0.298 3.829 4.120 0.011 0.000 0.249 737 V C 2.466 178.534 176.094 -0.043 0.000 1.059 737 V CA 1.967 64.200 62.300 -0.112 0.000 1.051 737 V CB -1.244 30.536 31.823 -0.072 0.000 0.658 737 V HN 0.683 nan 8.190 nan 0.000 0.455 738 Q N 1.181 120.964 119.800 -0.028 0.000 2.050 738 Q HA -0.206 4.141 4.340 0.011 0.000 0.202 738 Q C 1.857 177.874 176.000 0.028 0.000 0.980 738 Q CA 2.535 58.346 55.803 0.012 0.000 0.840 738 Q CB -0.637 28.113 28.738 0.020 0.000 0.898 738 Q HN 0.722 nan 8.270 nan 0.000 0.424 739 D N -0.215 120.198 120.400 0.023 0.000 2.144 739 D HA -0.140 4.507 4.640 0.011 0.000 0.199 739 D C 1.900 178.225 176.300 0.042 0.000 0.984 739 D CA 0.946 54.977 54.000 0.053 0.000 0.834 739 D CB -0.187 40.678 40.800 0.108 0.000 0.955 739 D HN 0.296 nan 8.370 nan 0.000 0.465 740 L N 0.347 121.564 121.223 -0.010 0.000 2.017 740 L HA -0.200 4.147 4.340 0.011 0.000 0.208 740 L C 2.800 179.741 176.870 0.118 0.000 1.073 740 L CA 1.134 55.988 54.840 0.024 0.000 0.745 740 L CB -0.438 41.599 42.059 -0.036 0.000 0.894 740 L HN 0.219 nan 8.230 nan 0.000 0.432 741 C N 0.353 119.714 119.300 0.101 0.000 2.413 741 C HA -0.210 4.256 4.460 0.011 0.000 0.277 741 C C 2.485 177.561 174.990 0.144 0.000 1.228 741 C CA 1.435 60.534 59.018 0.134 0.000 1.731 741 C CB -0.768 27.029 27.740 0.096 0.000 2.042 741 C HN 0.542 nan 8.230 nan 0.000 0.468 742 D N 0.181 120.646 120.400 0.108 0.000 2.097 742 D HA -0.107 4.540 4.640 0.011 0.000 0.195 742 D C 2.239 178.609 176.300 0.117 0.000 0.989 742 D CA 1.726 55.785 54.000 0.099 0.000 0.827 742 D CB -0.493 40.352 40.800 0.075 0.000 0.966 742 D HN 0.724 nan 8.370 nan 0.000 0.456 743 E N -0.966 119.312 120.200 0.131 0.000 2.276 743 E HA -0.005 4.352 4.350 0.011 0.000 0.193 743 E C 1.738 178.489 176.600 0.253 0.000 0.983 743 E CA 0.975 57.465 56.400 0.149 0.000 0.861 743 E CB 0.410 30.180 29.700 0.117 0.000 0.817 743 E HN 0.306 nan 8.360 nan 0.000 0.485 744 T N -4.332 110.413 114.554 0.318 0.000 2.969 744 T HA 0.307 4.663 4.350 0.011 0.000 0.250 744 T C 1.521 176.673 174.700 0.753 0.000 1.021 744 T CA 0.412 62.855 62.100 0.572 0.000 1.003 744 T CB 1.054 70.164 68.868 0.403 0.000 1.040 744 T HN 0.196 nan 8.240 nan 0.000 0.492 745 G N 1.754 110.862 108.800 0.513 0.000 2.176 745 G HA2 -0.160 3.807 3.960 0.011 0.000 0.232 745 G HA3 -0.160 3.807 3.960 0.011 0.000 0.232 745 G C -0.021 175.183 174.900 0.506 0.000 0.986 745 G CA -0.150 45.257 45.100 0.511 0.000 0.643 745 G HN 0.661 nan 8.290 nan 0.000 0.522 746 I N 1.898 122.752 120.570 0.473 0.000 2.452 746 I HA 0.226 4.403 4.170 0.011 0.000 0.287 746 I C 1.367 177.588 176.117 0.172 0.000 1.079 746 I CA -0.515 60.963 61.300 0.296 0.000 1.387 746 I CB 0.468 38.674 38.000 0.343 0.000 1.404 746 I HN 0.065 nan 8.210 nan 0.000 0.522 747 R N 5.304 125.852 120.500 0.081 0.000 2.698 747 R HA 0.001 4.348 4.340 0.011 0.000 0.266 747 R C 1.016 177.379 176.300 0.105 0.000 1.026 747 R CA 0.004 56.155 56.100 0.086 0.000 1.102 747 R CB 0.644 30.964 30.300 0.033 0.000 0.978 747 R HN 0.556 nan 8.270 nan 0.000 0.436 748 K N 1.631 122.078 120.400 0.079 0.000 2.097 748 K HA -0.150 4.176 4.320 0.011 0.000 0.205 748 K C 1.633 178.268 176.600 0.058 0.000 1.050 748 K CA 1.595 57.918 56.287 0.060 0.000 0.938 748 K CB -0.036 32.489 32.500 0.041 0.000 0.718 748 K HN 0.609 nan 8.250 nan 0.000 0.442 749 N N 0.999 119.736 118.700 0.062 0.000 2.309 749 N HA -0.195 4.552 4.740 0.011 0.000 0.182 749 N C 1.607 177.190 175.510 0.123 0.000 1.018 749 N CA 1.139 54.226 53.050 0.062 0.000 0.876 749 N CB -0.676 37.834 38.487 0.038 0.000 0.972 749 N HN 0.260 nan 8.380 nan 0.000 0.434 750 F N 1.646 121.553 119.950 -0.072 0.000 2.084 750 F HA -0.149 4.383 4.527 0.009 0.000 0.296 750 F C 2.189 177.941 175.800 -0.079 0.000 1.111 750 F CA 0.838 58.769 58.000 -0.114 0.000 1.224 750 F CB 0.062 38.941 39.000 -0.202 0.000 0.991 750 F HN -0.016 nan 8.300 nan 0.000 0.471 751 S N -0.108 115.588 115.700 -0.006 0.000 2.380 751 S HA -0.253 4.224 4.470 0.011 0.000 0.229 751 S C 1.763 176.355 174.600 -0.013 0.000 1.043 751 S CA 1.994 60.201 58.200 0.012 0.000 1.038 751 S CB -0.744 62.506 63.200 0.083 0.000 0.872 751 S HN 0.462 nan 8.310 nan 0.000 0.456 752 T N 2.036 116.588 114.554 -0.004 0.000 2.746 752 T HA -0.096 4.261 4.350 0.011 0.000 0.267 752 T C 2.359 177.046 174.700 -0.021 0.000 1.039 752 T CA 1.562 63.653 62.100 -0.015 0.000 1.142 752 T CB -0.430 68.435 68.868 -0.005 0.000 0.866 752 T HN 0.681 nan 8.240 nan 0.000 0.444 753 S N 1.223 116.919 115.700 -0.006 0.000 2.406 753 S HA 0.033 4.509 4.470 0.011 0.000 0.228 753 S C 2.069 176.627 174.600 -0.070 0.000 1.020 753 S CA 0.442 58.642 58.200 0.000 0.000 0.965 753 S CB -0.707 62.531 63.200 0.063 0.000 0.798 753 S HN 0.465 nan 8.310 nan 0.000 0.488 754 I N 2.006 122.437 120.570 -0.231 0.000 2.076 754 I HA -0.209 3.968 4.170 0.011 0.000 0.237 754 I C 2.475 178.488 176.117 -0.172 0.000 1.059 754 I CA 1.572 62.592 61.300 -0.467 0.000 1.317 754 I CB -0.641 36.810 38.000 -0.915 0.000 1.037 754 I HN 0.261 nan 8.210 nan 0.000 0.398 755 L N 0.097 121.301 121.223 -0.030 0.000 2.129 755 L HA -0.248 4.099 4.340 0.011 0.000 0.212 755 L C 2.581 179.460 176.870 0.015 0.000 1.087 755 L CA 1.539 56.402 54.840 0.038 0.000 0.757 755 L CB -1.141 40.917 42.059 -0.001 0.000 0.896 755 L HN 0.346 nan 8.230 nan 0.000 0.434 756 T N -0.678 113.872 114.554 -0.008 0.000 2.777 756 T HA -0.180 4.176 4.350 0.011 0.000 0.266 756 T C 1.962 176.693 174.700 0.051 0.000 1.040 756 T CA 1.563 63.667 62.100 0.006 0.000 1.141 756 T CB -0.369 68.498 68.868 -0.001 0.000 0.868 756 T HN 0.693 nan 8.240 nan 0.000 0.444 757 C N 1.163 120.504 119.300 0.069 0.000 2.500 757 C HA 0.308 4.775 4.460 0.011 0.000 0.273 757 C C 2.056 177.178 174.990 0.219 0.000 1.428 757 C CA -0.348 58.765 59.018 0.159 0.000 1.766 757 C CB -1.734 26.118 27.740 0.186 0.000 1.817 757 C HN 0.447 nan 8.230 nan 0.000 0.543 758 L N 1.592 122.902 121.223 0.147 0.000 2.627 758 L HA 0.134 4.480 4.340 0.011 0.000 0.232 758 L C 1.402 178.378 176.870 0.176 0.000 1.150 758 L CA 0.198 55.141 54.840 0.172 0.000 0.917 758 L CB -0.616 41.524 42.059 0.135 0.000 1.104 758 L HN 0.389 nan 8.230 nan 0.000 0.445 759 S N 0.442 116.240 115.700 0.163 0.000 3.419 759 S HA -0.259 4.218 4.470 0.011 0.000 0.350 759 S C 1.423 176.142 174.600 0.197 0.000 1.128 759 S CA 0.757 59.093 58.200 0.227 0.000 0.999 759 S CB -1.564 61.752 63.200 0.193 0.000 0.923 759 S HN 0.905 nan 8.310 nan 0.000 0.522 760 G N 0.647 109.507 108.800 0.099 0.000 2.148 760 G HA2 -0.303 3.663 3.960 0.011 0.000 0.254 760 G HA3 -0.303 3.663 3.960 0.011 0.000 0.254 760 G C -0.305 174.633 174.900 0.064 0.000 0.981 760 G CA 0.265 45.393 45.100 0.046 0.000 0.670 760 G HN 0.723 nan 8.290 nan 0.000 0.528 761 D N 0.547 121.008 120.400 0.101 0.000 2.422 761 D HA 0.332 4.979 4.640 0.011 0.000 0.227 761 D C 1.800 178.161 176.300 0.100 0.000 1.190 761 D CA -0.504 53.554 54.000 0.097 0.000 0.905 761 D CB 0.066 40.929 40.800 0.104 0.000 1.034 761 D HN 0.197 nan 8.370 nan 0.000 0.507 762 L N 3.229 124.490 121.223 0.063 0.000 2.261 762 L HA -0.180 4.167 4.340 0.011 0.000 0.216 762 L C 2.267 179.203 176.870 0.110 0.000 1.114 762 L CA 0.805 55.670 54.840 0.042 0.000 0.777 762 L CB -0.092 41.947 42.059 -0.032 0.000 0.910 762 L HN 0.523 nan 8.230 nan 0.000 0.440 763 M N -1.432 118.232 119.600 0.107 0.000 2.296 763 M HA -0.127 4.360 4.480 0.011 0.000 0.265 763 M C 1.732 178.111 176.300 0.133 0.000 1.064 763 M CA 1.080 56.451 55.300 0.118 0.000 1.109 763 M CB -0.103 32.560 32.600 0.105 0.000 1.396 763 M HN 0.107 nan 8.290 nan 0.000 0.430 764 V N -0.819 119.174 119.914 0.132 0.000 3.623 764 V HA -0.105 4.022 4.120 0.011 0.000 0.271 764 V C 1.695 177.892 176.094 0.171 0.000 1.248 764 V CA 0.546 62.915 62.300 0.115 0.000 1.156 764 V CB -1.068 30.798 31.823 0.071 0.000 0.870 764 V HN 0.285 nan 8.190 nan 0.000 0.453 765 F N 2.414 122.393 119.950 0.049 0.000 2.102 765 F HA -0.025 4.509 4.527 0.012 0.000 0.298 765 F C -0.091 175.801 175.800 0.153 0.000 1.105 765 F CA 1.725 59.767 58.000 0.071 0.000 1.239 765 F CB -1.104 37.894 39.000 -0.004 0.000 0.991 765 F HN 0.276 nan 8.300 nan 0.000 0.474 766 P HA -0.167 nan 4.420 nan 0.000 0.218 766 P C 1.382 178.746 177.300 0.106 0.000 1.149 766 P CA 1.528 64.650 63.100 0.036 0.000 0.817 766 P CB -0.233 31.404 31.700 -0.105 0.000 0.785 767 R N -1.362 119.203 120.500 0.108 0.000 2.096 767 R HA -0.202 4.145 4.340 0.011 0.000 0.235 767 R C 2.249 178.566 176.300 0.030 0.000 1.127 767 R CA 1.277 57.427 56.100 0.084 0.000 0.968 767 R CB -0.901 29.440 30.300 0.068 0.000 0.861 767 R HN 0.118 nan 8.270 nan 0.000 0.440 768 Y N 0.336 120.559 120.300 -0.128 0.000 2.070 768 Y HA -0.268 4.288 4.550 0.011 0.000 0.280 768 Y C 1.745 177.420 175.900 -0.375 0.000 1.148 768 Y CA 2.177 60.103 58.100 -0.290 0.000 1.125 768 Y CB -0.553 37.608 38.460 -0.498 0.000 0.975 768 Y HN -0.011 nan 8.280 nan 0.000 0.492 769 F N -0.345 119.528 119.950 -0.128 0.000 2.102 769 F HA -0.244 4.289 4.527 0.009 0.000 0.298 769 F C 2.303 177.849 175.800 -0.424 0.000 1.105 769 F CA 1.533 59.305 58.000 -0.380 0.000 1.239 769 F CB -0.855 37.989 39.000 -0.261 0.000 0.991 769 F HN 0.025 nan 8.300 nan 0.000 0.474 770 L N -0.323 120.919 121.223 0.032 0.000 2.083 770 L HA -0.247 4.100 4.340 0.011 0.000 0.209 770 L C 2.236 179.140 176.870 0.056 0.000 1.083 770 L CA 1.263 56.160 54.840 0.096 0.000 0.752 770 L CB -0.614 41.520 42.059 0.124 0.000 0.899 770 L HN 0.218 nan 8.230 nan 0.000 0.433 771 N N -0.257 118.425 118.700 -0.030 0.000 2.250 771 N HA -0.161 4.586 4.740 0.011 0.000 0.181 771 N C 1.910 177.367 175.510 -0.088 0.000 1.017 771 N CA 1.259 54.283 53.050 -0.044 0.000 0.866 771 N CB -0.051 38.393 38.487 -0.072 0.000 0.985 771 N HN 0.367 nan 8.380 nan 0.000 0.429 772 M N 0.324 119.788 119.600 -0.228 0.000 2.065 772 M HA -0.155 4.332 4.480 0.011 0.000 0.259 772 M C 1.632 178.029 176.300 0.161 0.000 1.069 772 M CA 1.719 56.922 55.300 -0.163 0.000 1.110 772 M CB -0.266 32.138 32.600 -0.326 0.000 1.328 772 M HN 0.023 nan 8.290 nan 0.000 0.405 773 F N -0.041 119.957 119.950 0.080 0.000 2.206 773 F HA -0.171 4.367 4.527 0.018 0.000 0.298 773 F C 2.475 178.317 175.800 0.069 0.000 1.090 773 F CA 0.580 58.642 58.000 0.102 0.000 1.323 773 F CB -0.364 38.738 39.000 0.170 0.000 1.028 773 F HN 0.183 nan 8.300 nan 0.000 0.492 774 K N 0.800 121.354 120.400 0.256 0.000 2.026 774 K HA -0.162 4.165 4.320 0.011 0.000 0.208 774 K C 0.889 177.550 176.600 0.101 0.000 1.048 774 K CA 1.739 58.118 56.287 0.153 0.000 0.929 774 K CB -0.357 32.207 32.500 0.107 0.000 0.713 774 K HN 0.002 nan 8.250 nan 0.000 0.439 775 D N 0.353 120.801 120.400 0.080 0.000 2.368 775 D HA 0.055 4.702 4.640 0.011 0.000 0.218 775 D C -0.604 175.728 176.300 0.052 0.000 1.112 775 D CA 0.021 54.050 54.000 0.048 0.000 0.834 775 D CB -0.133 40.680 40.800 0.023 0.000 0.953 775 D HN 0.184 nan 8.370 nan 0.000 0.505 776 N N 0.943 119.696 118.700 0.089 0.000 2.666 776 N HA -0.191 4.556 4.740 0.011 0.000 0.274 776 N C -0.964 174.583 175.510 0.061 0.000 1.043 776 N CA 0.461 53.566 53.050 0.092 0.000 0.782 776 N CB -0.556 37.968 38.487 0.062 0.000 0.912 776 N HN 0.139 nan 8.380 nan 0.000 0.556 777 V N 1.294 121.238 119.914 0.050 0.000 2.817 777 V HA 0.499 4.626 4.120 0.011 0.000 0.303 777 V C -1.275 174.809 176.094 -0.016 0.000 1.151 777 V CA -0.934 61.373 62.300 0.013 0.000 0.929 777 V CB 2.395 34.210 31.823 -0.013 0.000 1.030 777 V HN 0.473 nan 8.190 nan 0.000 0.427 778 N N 7.165 125.874 118.700 0.014 0.000 2.531 778 N HA 0.724 5.471 4.740 0.011 0.000 0.268 778 N C -2.533 173.015 175.510 0.064 0.000 1.023 778 N CA -1.104 51.974 53.050 0.047 0.000 0.896 778 N CB 2.204 40.770 38.487 0.132 0.000 1.233 778 N HN 0.659 nan 8.380 nan 0.000 0.512 779 P HA 0.580 nan 4.420 nan 0.000 0.283 779 P C -2.938 174.248 177.300 -0.190 0.000 1.278 779 P CA -1.675 61.371 63.100 -0.089 0.000 0.834 779 P CB 0.218 31.969 31.700 0.085 0.000 1.150 780 P HA 0.145 nan 4.420 nan 0.000 0.271 780 P C -1.809 175.408 177.300 -0.139 0.000 1.226 780 P CA -1.042 61.919 63.100 -0.232 0.000 0.765 780 P CB -0.210 31.311 31.700 -0.298 0.000 0.835 781 P HA -0.002 nan 4.420 nan 0.000 0.235 781 P C -0.122 177.129 177.300 -0.083 0.000 1.177 781 P CA 1.135 64.201 63.100 -0.057 0.000 0.785 781 P CB 0.464 32.145 31.700 -0.033 0.000 0.885 782 N N 0.113 118.758 118.700 -0.092 0.000 2.765 782 N HA 0.247 4.994 4.740 0.011 0.000 0.277 782 N C -1.351 174.058 175.510 -0.168 0.000 1.750 782 N CA -0.030 52.949 53.050 -0.118 0.000 0.827 782 N CB 2.034 40.490 38.487 -0.052 0.000 1.200 782 N HN -0.132 nan 8.380 nan 0.000 0.494 783 V N 1.926 121.655 119.914 -0.307 0.000 2.569 783 V HA 0.412 4.539 4.120 0.011 0.000 0.301 783 V C -2.353 173.411 176.094 -0.550 0.000 1.044 783 V CA -1.762 60.216 62.300 -0.537 0.000 0.874 783 V CB 2.805 34.416 31.823 -0.354 0.000 1.002 783 V HN 0.149 nan 8.190 nan 0.000 0.424 784 P HA 0.297 nan 4.420 nan 0.000 0.268 784 P C 1.023 178.166 177.300 -0.261 0.000 1.205 784 P CA 1.276 64.079 63.100 -0.495 0.000 0.771 784 P CB 0.925 32.351 31.700 -0.458 0.000 0.858 785 G N 2.376 111.190 108.800 0.024 0.000 2.268 785 G HA2 -0.236 3.731 3.960 0.011 0.000 0.240 785 G HA3 -0.236 3.731 3.960 0.011 0.000 0.240 785 G C 0.093 174.975 174.900 -0.030 0.000 1.010 785 G CA -0.184 44.878 45.100 -0.062 0.000 0.618 785 G HN 0.530 nan 8.290 nan 0.000 0.516 786 I N 1.040 121.596 120.570 -0.025 0.000 2.310 786 I HA 0.342 4.519 4.170 0.011 0.000 0.287 786 I C -0.119 176.030 176.117 0.052 0.000 1.073 786 I CA -0.772 60.560 61.300 0.054 0.000 1.216 786 I CB 0.213 38.216 38.000 0.006 0.000 1.415 786 I HN 0.110 nan 8.210 nan 0.000 0.480 787 W N 5.914 127.200 121.300 -0.023 0.000 2.388 787 W HA 0.242 4.909 4.660 0.012 0.000 0.308 787 W C 1.183 177.726 176.519 0.040 0.000 1.263 787 W CA -0.276 57.029 57.345 -0.066 0.000 1.286 787 W CB 0.782 30.140 29.460 -0.170 0.000 1.294 787 W HN 0.425 nan 8.180 nan 0.000 0.493 788 T N -1.644 113.049 114.554 0.233 0.000 2.824 788 T HA 0.096 4.453 4.350 0.011 0.000 0.277 788 T C 0.999 175.827 174.700 0.214 0.000 0.975 788 T CA -0.183 62.033 62.100 0.193 0.000 0.966 788 T CB 1.040 69.983 68.868 0.125 0.000 1.054 788 T HN 0.573 nan 8.240 nan 0.000 0.533 789 H N 0.320 119.458 119.070 0.113 0.000 2.319 789 H HA -0.086 4.476 4.556 0.011 0.000 0.299 789 H C 1.504 176.889 175.328 0.095 0.000 1.092 789 H CA 2.494 58.601 56.048 0.098 0.000 1.302 789 H CB -0.422 29.382 29.762 0.070 0.000 1.373 789 H HN 0.681 nan 8.280 nan 0.000 0.497 790 D N 0.194 120.648 120.400 0.091 0.000 2.178 790 D HA -0.133 4.514 4.640 0.011 0.000 0.201 790 D C 1.688 177.997 176.300 0.015 0.000 0.980 790 D CA 1.194 55.210 54.000 0.027 0.000 0.842 790 D CB -0.339 40.504 40.800 0.072 0.000 0.948 790 D HN 0.500 nan 8.370 nan 0.000 0.472 791 D N 0.828 121.279 120.400 0.085 0.000 2.104 791 D HA -0.129 4.518 4.640 0.011 0.000 0.194 791 D C 1.564 177.974 176.300 0.183 0.000 0.994 791 D CA 0.947 55.050 54.000 0.171 0.000 0.830 791 D CB -0.266 40.706 40.800 0.286 0.000 0.959 791 D HN 0.156 nan 8.370 nan 0.000 0.452 792 D N 0.689 121.157 120.400 0.113 0.000 2.117 792 D HA -0.115 4.532 4.640 0.011 0.000 0.197 792 D C 1.869 178.091 176.300 -0.130 0.000 0.987 792 D CA 0.700 54.688 54.000 -0.021 0.000 0.829 792 D CB -0.182 40.592 40.800 -0.044 0.000 0.961 792 D HN 0.202 nan 8.370 nan 0.000 0.460 793 E N 0.249 120.323 120.200 -0.210 0.000 2.333 793 E HA -0.036 4.321 4.350 0.011 0.000 0.198 793 E C 1.768 178.310 176.600 -0.097 0.000 1.007 793 E CA 0.303 56.598 56.400 -0.175 0.000 0.845 793 E CB -0.000 29.576 29.700 -0.205 0.000 0.766 793 E HN 0.091 nan 8.360 nan 0.000 0.507 794 S N 0.280 115.939 115.700 -0.068 0.000 2.501 794 S HA 0.116 4.593 4.470 0.011 0.000 0.220 794 S C 1.851 176.394 174.600 -0.096 0.000 0.997 794 S CA -0.122 58.049 58.200 -0.048 0.000 0.919 794 S CB 0.177 63.376 63.200 -0.003 0.000 0.778 794 S HN 0.199 nan 8.310 nan 0.000 0.523 795 L N 0.921 122.036 121.223 -0.179 0.000 2.275 795 L HA -0.023 4.323 4.340 0.011 0.000 0.215 795 L C 1.352 177.921 176.870 -0.503 0.000 1.119 795 L CA 1.077 55.688 54.840 -0.382 0.000 0.790 795 L CB -0.224 41.459 42.059 -0.627 0.000 0.919 795 L HN 0.175 nan 8.230 nan 0.000 0.443 796 K N -0.955 119.252 120.400 -0.321 0.000 2.469 796 K HA 0.078 4.405 4.320 0.011 0.000 0.201 796 K C 0.457 177.023 176.600 -0.056 0.000 1.028 796 K CA -0.146 56.050 56.287 -0.152 0.000 1.170 796 K CB 0.428 32.925 32.500 -0.004 0.000 0.874 796 K HN -0.017 nan 8.250 nan 0.000 0.507 797 S N 0.720 116.375 115.700 -0.075 0.000 2.462 797 S HA 0.141 4.618 4.470 0.011 0.000 0.294 797 S C 0.499 175.085 174.600 -0.023 0.000 1.144 797 S CA -0.870 57.311 58.200 -0.033 0.000 1.088 797 S CB 0.863 64.045 63.200 -0.029 0.000 1.009 797 S HN 0.302 nan 8.310 nan 0.000 0.484 798 N N 3.117 121.814 118.700 -0.004 0.000 2.461 798 N HA -0.067 4.680 4.740 0.011 0.000 0.188 798 N C -0.374 175.136 175.510 -0.001 0.000 1.134 798 N CA 0.058 53.108 53.050 0.001 0.000 0.878 798 N CB 0.027 38.520 38.487 0.010 0.000 0.972 798 N HN 0.653 nan 8.380 nan 0.000 0.456 799 D N 1.323 121.720 120.400 -0.004 0.000 2.349 799 D HA 0.015 4.662 4.640 0.011 0.000 0.266 799 D C 1.418 177.716 176.300 -0.004 0.000 1.293 799 D CA 0.334 54.332 54.000 -0.003 0.000 0.926 799 D CB 1.214 42.012 40.800 -0.003 0.000 1.090 799 D HN 0.325 nan 8.370 nan 0.000 0.502 800 Q N 3.190 122.990 119.800 -0.001 0.000 2.133 800 Q HA -0.299 4.048 4.340 0.011 0.000 0.208 800 Q C 2.108 178.106 176.000 -0.002 0.000 0.991 800 Q CA 2.801 58.604 55.803 -0.001 0.000 0.867 800 Q CB -1.414 27.325 28.738 0.001 0.000 0.911 800 Q HN 0.791 nan 8.270 nan 0.000 0.417 801 E N 0.598 120.796 120.200 -0.003 0.000 2.110 801 E HA -0.253 4.103 4.350 0.011 0.000 0.193 801 E C 2.044 178.639 176.600 -0.007 0.000 0.988 801 E CA 1.455 57.852 56.400 -0.005 0.000 0.804 801 E CB -0.492 29.205 29.700 -0.005 0.000 0.745 801 E HN 0.780 nan 8.360 nan 0.000 0.458 802 Q N -0.505 119.290 119.800 -0.007 0.000 2.123 802 Q HA -0.023 4.323 4.340 0.011 0.000 0.199 802 Q C 2.380 178.376 176.000 -0.006 0.000 0.966 802 Q CA 1.013 56.810 55.803 -0.009 0.000 0.845 802 Q CB -0.105 28.625 28.738 -0.012 0.000 0.907 802 Q HN 0.571 nan 8.270 nan 0.000 0.439 803 I N 0.628 121.195 120.570 -0.005 0.000 2.202 803 I HA -0.222 3.955 4.170 0.011 0.000 0.242 803 I C 2.510 178.633 176.117 0.009 0.000 1.091 803 I CA 1.091 62.393 61.300 0.003 0.000 1.368 803 I CB -1.103 36.897 38.000 0.000 0.000 1.058 803 I HN 0.258 nan 8.210 nan 0.000 0.410 804 R N 1.741 122.242 120.500 0.002 0.000 2.103 804 R HA -0.254 4.093 4.340 0.011 0.000 0.242 804 R C 2.308 178.603 176.300 -0.010 0.000 1.142 804 R CA 2.149 58.249 56.100 -0.001 0.000 0.960 804 R CB -0.274 30.024 30.300 -0.004 0.000 0.858 804 R HN 0.307 nan 8.270 nan 0.000 0.439 805 K N 0.499 120.890 120.400 -0.016 0.000 2.063 805 K HA -0.142 4.185 4.320 0.011 0.000 0.208 805 K C 2.208 178.776 176.600 -0.053 0.000 1.048 805 K CA 1.583 57.849 56.287 -0.035 0.000 0.928 805 K CB -0.112 32.369 32.500 -0.032 0.000 0.713 805 K HN 0.265 nan 8.250 nan 0.000 0.442 806 L N 0.443 121.654 121.223 -0.021 0.000 2.109 806 L HA -0.136 4.210 4.340 0.011 0.000 0.207 806 L C 2.355 179.223 176.870 -0.003 0.000 1.086 806 L CA 0.506 55.342 54.840 -0.007 0.000 0.760 806 L CB -0.213 41.906 42.059 0.100 0.000 0.910 806 L HN 0.028 nan 8.230 nan 0.000 0.437 807 V N -0.240 119.688 119.914 0.022 0.000 2.295 807 V HA -0.245 3.882 4.120 0.011 0.000 0.246 807 V C 2.560 178.651 176.094 -0.005 0.000 1.049 807 V CA 1.484 63.804 62.300 0.035 0.000 1.024 807 V CB -0.508 31.336 31.823 0.036 0.000 0.648 807 V HN 0.381 nan 8.190 nan 0.000 0.447 808 K N 0.447 120.827 120.400 -0.033 0.000 2.103 808 K HA -0.218 4.108 4.320 0.011 0.000 0.207 808 K C 2.065 178.598 176.600 -0.112 0.000 1.048 808 K CA 1.606 57.862 56.287 -0.051 0.000 0.930 808 K CB -0.383 32.087 32.500 -0.049 0.000 0.716 808 K HN 0.497 nan 8.250 nan 0.000 0.444 809 K N -0.019 120.257 120.400 -0.206 0.000 2.007 809 K HA -0.104 4.223 4.320 0.011 0.000 0.206 809 K C 1.700 177.977 176.600 -0.540 0.000 1.047 809 K CA 1.138 57.175 56.287 -0.416 0.000 0.937 809 K CB 0.097 32.237 32.500 -0.600 0.000 0.718 809 K HN 0.211 nan 8.250 nan 0.000 0.438 810 H N -1.141 117.765 119.070 -0.273 0.000 2.750 810 H HA 0.242 4.804 4.556 0.011 0.000 0.263 810 H C 0.509 175.798 175.328 -0.064 0.000 0.964 810 H CA 0.823 56.692 56.048 -0.298 0.000 1.205 810 H CB 1.223 30.657 29.762 -0.547 0.000 1.454 810 H HN 0.443 nan 8.280 nan 0.000 0.503 811 G N 0.273 109.145 108.800 0.121 0.000 2.650 811 G HA2 -0.241 3.726 3.960 0.011 0.000 0.686 811 G HA3 -0.241 3.726 3.960 0.011 0.000 0.686 811 G C 0.751 175.759 174.900 0.181 0.000 1.205 811 G CA -0.068 45.152 45.100 0.200 0.000 0.781 811 G HN 0.117 nan 8.290 nan 0.000 0.648 812 T N 1.099 115.732 114.554 0.131 0.000 2.635 812 T HA -0.103 4.254 4.350 0.011 0.000 0.267 812 T C 2.757 177.529 174.700 0.120 0.000 1.040 812 T CA 3.010 65.170 62.100 0.099 0.000 1.156 812 T CB -0.775 68.126 68.868 0.056 0.000 0.863 812 T HN 1.639 nan 8.240 nan 0.000 0.430 813 G N 1.396 110.281 108.800 0.141 0.000 2.476 813 G HA2 -0.263 3.704 3.960 0.011 0.000 0.218 813 G HA3 -0.263 3.704 3.960 0.011 0.000 0.218 813 G C 1.714 176.711 174.900 0.162 0.000 1.164 813 G CA 0.600 45.787 45.100 0.145 0.000 0.768 813 G HN 0.440 nan 8.290 nan 0.000 0.560 814 R N -0.750 119.899 120.500 0.248 0.000 2.115 814 R HA 0.058 4.405 4.340 0.011 0.000 0.226 814 R C 2.475 178.945 176.300 0.284 0.000 1.100 814 R CA 1.304 57.560 56.100 0.259 0.000 0.980 814 R CB -0.377 30.114 30.300 0.318 0.000 0.875 814 R HN 0.481 nan 8.270 nan 0.000 0.445 815 M N 1.680 121.457 119.600 0.295 0.000 2.084 815 M HA -0.180 4.307 4.480 0.011 0.000 0.259 815 M C 1.610 177.925 176.300 0.024 0.000 1.072 815 M CA 1.904 57.356 55.300 0.253 0.000 1.107 815 M CB -0.147 32.568 32.600 0.192 0.000 1.299 815 M HN -0.014 nan 8.290 nan 0.000 0.413 816 E N -0.301 119.905 120.200 0.011 0.000 2.118 816 E HA -0.260 4.097 4.350 0.011 0.000 0.195 816 E C 2.122 178.637 176.600 -0.142 0.000 0.992 816 E CA 1.864 58.239 56.400 -0.042 0.000 0.804 816 E CB -0.475 29.221 29.700 -0.008 0.000 0.741 816 E HN 0.683 nan 8.360 nan 0.000 0.458 817 M N 0.489 119.969 119.600 -0.199 0.000 2.175 817 M HA -0.158 4.329 4.480 0.011 0.000 0.264 817 M C 2.267 178.024 176.300 -0.905 0.000 1.063 817 M CA 1.321 56.358 55.300 -0.438 0.000 1.119 817 M CB 0.164 32.560 32.600 -0.340 0.000 1.377 817 M HN -0.139 nan 8.290 nan 0.000 0.415 818 R N 0.554 120.604 120.500 -0.750 0.000 2.115 818 R HA -0.048 4.299 4.340 0.011 0.000 0.230 818 R C 1.843 177.824 176.300 -0.531 0.000 1.111 818 R CA 1.536 57.071 56.100 -0.942 0.000 0.976 818 R CB -0.199 29.273 30.300 -1.379 0.000 0.870 818 R HN 0.357 nan 8.270 nan 0.000 0.445 819 K N -0.204 120.009 120.400 -0.312 0.000 2.002 819 K HA -0.137 4.189 4.320 0.011 0.000 0.209 819 K C 2.118 178.759 176.600 0.069 0.000 1.048 819 K CA 1.876 58.142 56.287 -0.035 0.000 0.930 819 K CB -0.142 32.352 32.500 -0.011 0.000 0.714 819 K HN 0.121 nan 8.250 nan 0.000 0.438 820 R N 0.035 120.502 120.500 -0.055 0.000 2.113 820 R HA -0.184 4.162 4.340 0.011 0.000 0.244 820 R C 2.333 178.760 176.300 0.212 0.000 1.142 820 R CA 1.945 58.077 56.100 0.053 0.000 0.953 820 R CB -0.476 29.852 30.300 0.045 0.000 0.860 820 R HN 0.153 nan 8.270 nan 0.000 0.438 821 F N 0.001 119.929 119.950 -0.038 0.000 2.102 821 F HA -0.154 4.380 4.527 0.011 0.000 0.298 821 F C 2.233 178.015 175.800 -0.031 0.000 1.105 821 F CA 0.438 58.403 58.000 -0.057 0.000 1.239 821 F CB -1.352 37.585 39.000 -0.105 0.000 0.991 821 F HN -0.007 nan 8.300 nan 0.000 0.474 822 F N 1.567 121.541 119.950 0.040 0.000 2.269 822 F HA -0.114 4.420 4.527 0.011 0.000 0.301 822 F C 1.430 177.225 175.800 -0.009 0.000 1.082 822 F CA 1.317 59.303 58.000 -0.023 0.000 1.360 822 F CB -0.667 38.280 39.000 -0.088 0.000 1.041 822 F HN 0.011 nan 8.300 nan 0.000 0.512 823 E N 1.280 121.339 120.200 -0.236 0.000 2.311 823 E HA 0.139 4.496 4.350 0.011 0.000 0.198 823 E C -0.373 176.124 176.600 -0.171 0.000 1.115 823 E CA -0.018 56.190 56.400 -0.319 0.000 1.140 823 E CB 0.076 29.716 29.700 -0.099 0.000 1.204 823 E HN 0.446 nan 8.360 nan 0.000 0.446 824 K N 0.000 120.310 120.400 -0.150 0.000 2.780 824 K HA 0.000 4.327 4.320 0.011 0.000 0.191 824 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 824 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 824 K HN 0.000 nan 8.250 nan 0.000 0.543