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 1xow_1_A DATA FIRST_RESID 671 DATA SEQUENCE PIFLNVLEAI EPGVVCAGHD NNQPDSFAAL LSSLNELGER QLVHVVKWAK DATA SEQUENCE ALPGFRNLHV DDQMAVIQYS WMGLMVFAMG WRSFTNVNSR MLYFAPDLVF DATA SEQUENCE NEYRMHKSRM YSQCVRMRHL SQEFGWLQIT PQEFLCMKAL LLFSIIPVDG DATA SEQUENCE LKNQKFFDEL RMNYIKELDR IIAXXXXXXT SCSRRFYQLT KLLDSVQPIA DATA SEQUENCE RELHQFTFDL LIKSHMVSVD FPEMMAEIIS VQVPKILSGK VKPIYFHTQ 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 671 P HA 0.000 nan 4.420 nan 0.000 0.216 671 P C 0.000 177.336 177.300 0.059 0.000 1.155 671 P CA 0.000 63.131 63.100 0.052 0.000 0.800 671 P CB 0.000 31.723 31.700 0.038 0.000 0.726 672 I N -0.075 120.530 120.570 0.059 0.000 2.132 672 I HA -0.351 3.568 4.170 -0.418 0.000 0.238 672 I C 2.275 178.442 176.117 0.083 0.000 1.012 672 I CA 2.406 63.744 61.300 0.062 0.000 1.288 672 I CB -0.541 37.497 38.000 0.062 0.000 0.997 672 I HN 0.108 nan 8.210 nan 0.000 0.402 673 F N 1.344 121.277 119.950 -0.029 0.000 2.069 673 F HA -0.228 4.048 4.527 -0.420 0.000 0.298 673 F C 2.331 178.123 175.800 -0.013 0.000 1.113 673 F CA 1.760 59.734 58.000 -0.045 0.000 1.214 673 F CB -0.424 38.526 39.000 -0.083 0.000 0.978 673 F HN -0.093 nan 8.300 nan 0.000 0.474 674 L N 0.020 121.258 121.223 0.025 0.000 2.141 674 L HA -0.238 3.851 4.340 -0.418 0.000 0.209 674 L C 2.223 179.049 176.870 -0.073 0.000 1.094 674 L CA 0.941 55.749 54.840 -0.054 0.000 0.763 674 L CB -0.796 41.303 42.059 0.066 0.000 0.908 674 L HN 0.178 nan 8.230 nan 0.000 0.437 675 N N -0.222 118.458 118.700 -0.033 0.000 2.069 675 N HA -0.158 4.331 4.740 -0.418 0.000 0.191 675 N C 1.868 177.347 175.510 -0.051 0.000 1.031 675 N CA 1.341 54.377 53.050 -0.023 0.000 0.852 675 N CB -0.449 38.037 38.487 -0.002 0.000 1.018 675 N HN 0.106 nan 8.380 nan 0.000 0.423 676 V N 1.870 121.725 119.914 -0.098 0.000 2.295 676 V HA -0.163 3.706 4.120 -0.418 0.000 0.246 676 V C 2.461 178.485 176.094 -0.117 0.000 1.049 676 V CA 1.155 63.391 62.300 -0.107 0.000 1.024 676 V CB -0.593 31.147 31.823 -0.139 0.000 0.648 676 V HN 0.249 nan 8.190 nan 0.000 0.447 677 L N -0.134 120.959 121.223 -0.217 0.000 2.042 677 L HA -0.254 3.835 4.340 -0.418 0.000 0.210 677 L C 2.619 179.487 176.870 -0.002 0.000 1.076 677 L CA 2.200 56.965 54.840 -0.125 0.000 0.749 677 L CB -0.625 41.297 42.059 -0.228 0.000 0.893 677 L HN 0.479 nan 8.230 nan 0.000 0.432 678 E N 0.262 120.451 120.200 -0.019 0.000 2.072 678 E HA -0.213 3.886 4.350 -0.418 0.000 0.191 678 E C 2.231 178.853 176.600 0.037 0.000 0.985 678 E CA 1.095 57.508 56.400 0.022 0.000 0.801 678 E CB 0.035 29.746 29.700 0.018 0.000 0.750 678 E HN 0.449 nan 8.360 nan 0.000 0.452 679 A N 1.382 124.215 122.820 0.022 0.000 1.972 679 A HA -0.140 3.929 4.320 -0.418 0.000 0.219 679 A C 2.148 179.766 177.584 0.057 0.000 1.169 679 A CA 1.481 53.536 52.037 0.031 0.000 0.635 679 A CB -0.705 18.303 19.000 0.013 0.000 0.810 679 A HN 0.531 nan 8.150 nan 0.000 0.446 680 I N -3.030 117.589 120.570 0.081 0.000 3.728 680 I HA 0.220 4.139 4.170 -0.418 0.000 0.307 680 I C 0.542 176.819 176.117 0.266 0.000 1.276 680 I CA -0.064 61.325 61.300 0.148 0.000 1.285 680 I CB -0.176 37.888 38.000 0.106 0.000 1.038 680 I HN 0.076 nan 8.210 nan 0.000 0.445 681 E N 4.076 124.393 120.200 0.194 0.000 2.493 681 E HA 0.166 4.265 4.350 -0.418 0.000 0.255 681 E C -2.089 174.551 176.600 0.066 0.000 0.999 681 E CA -1.586 54.885 56.400 0.119 0.000 0.934 681 E CB 0.111 29.855 29.700 0.072 0.000 0.940 681 E HN 0.248 nan 8.360 nan 0.000 0.473 682 P HA 0.095 nan 4.420 nan 0.000 0.266 682 P C -0.012 177.243 177.300 -0.075 0.000 1.193 682 P CA 0.153 63.235 63.100 -0.029 0.000 0.770 682 P CB 0.924 32.563 31.700 -0.102 0.000 0.836 683 G N 1.064 109.804 108.800 -0.100 0.000 2.494 683 G HA2 0.330 4.039 3.960 -0.418 0.000 0.270 683 G HA3 0.330 4.039 3.960 -0.418 0.000 0.270 683 G C -0.523 174.298 174.900 -0.131 0.000 1.423 683 G CA -0.612 44.441 45.100 -0.079 0.000 1.055 683 G HN 0.397 nan 8.290 nan 0.000 0.536 684 V N -0.357 119.514 119.914 -0.072 0.000 2.655 684 V HA 0.282 4.151 4.120 -0.418 0.000 0.300 684 V C 0.104 176.152 176.094 -0.076 0.000 1.044 684 V CA -0.070 62.200 62.300 -0.049 0.000 1.095 684 V CB 1.051 32.873 31.823 -0.001 0.000 0.952 684 V HN 0.350 nan 8.190 nan 0.000 0.485 685 V N 4.301 124.180 119.914 -0.058 0.000 2.531 685 V HA 0.372 4.241 4.120 -0.418 0.000 0.301 685 V C -0.095 176.011 176.094 0.020 0.000 1.034 685 V CA -0.558 61.727 62.300 -0.025 0.000 0.865 685 V CB 1.695 33.493 31.823 -0.042 0.000 0.995 685 V HN 1.005 nan 8.190 nan 0.000 0.424 686 C N 2.881 122.203 119.300 0.037 0.000 2.364 686 C HA 0.674 4.883 4.460 -0.418 0.000 0.356 686 C C 1.698 176.711 174.990 0.039 0.000 1.201 686 C CA 0.145 59.181 59.018 0.029 0.000 2.227 686 C CB 1.335 29.093 27.740 0.030 0.000 2.387 686 C HN 1.029 nan 8.230 nan 0.000 0.546 687 A N 1.026 123.865 122.820 0.032 0.000 2.030 687 A HA 0.435 4.504 4.320 -0.418 0.000 0.215 687 A C 1.748 179.366 177.584 0.055 0.000 1.164 687 A CA 1.131 53.190 52.037 0.036 0.000 0.697 687 A CB -0.795 18.216 19.000 0.019 0.000 0.827 687 A HN 2.147 nan 8.150 nan 0.000 0.457 688 G N -1.175 107.661 108.800 0.061 0.000 2.136 688 G HA2 -0.286 3.423 3.960 -0.418 0.000 0.242 688 G HA3 -0.286 3.423 3.960 -0.418 0.000 0.242 688 G C 0.086 175.025 174.900 0.065 0.000 0.989 688 G CA 0.492 45.623 45.100 0.050 0.000 0.682 688 G HN 1.007 nan 8.290 nan 0.000 0.522 689 H N 0.861 119.928 119.070 -0.005 0.000 2.815 689 H HA 0.461 4.767 4.556 -0.417 0.000 0.350 689 H C 0.054 175.382 175.328 0.000 0.000 1.080 689 H CA 0.287 56.334 56.048 -0.003 0.000 1.433 689 H CB 1.036 30.801 29.762 0.006 0.000 1.432 689 H HN 0.101 nan 8.280 nan 0.000 0.592 690 D N 3.332 123.352 120.400 -0.633 0.000 2.441 690 D HA 0.012 4.401 4.640 -0.418 0.000 0.221 690 D C 0.014 176.026 176.300 -0.480 0.000 1.156 690 D CA -0.158 53.597 54.000 -0.409 0.000 0.896 690 D CB -0.090 40.548 40.800 -0.270 0.000 1.028 690 D HN 0.555 nan 8.370 nan 0.000 0.509 691 N N 3.055 121.634 118.700 -0.201 0.000 2.515 691 N HA -0.040 4.449 4.740 -0.418 0.000 0.191 691 N C 0.510 176.001 175.510 -0.032 0.000 1.182 691 N CA 0.132 53.160 53.050 -0.037 0.000 0.879 691 N CB 0.287 38.807 38.487 0.056 0.000 0.984 691 N HN 0.471 nan 8.380 nan 0.000 0.453 692 N N 0.318 118.978 118.700 -0.068 0.000 2.373 692 N HA -0.011 4.478 4.740 -0.418 0.000 0.181 692 N C 0.173 175.663 175.510 -0.033 0.000 1.082 692 N CA 0.280 53.307 53.050 -0.038 0.000 0.885 692 N CB 0.516 38.980 38.487 -0.038 0.000 0.977 692 N HN 0.194 nan 8.380 nan 0.000 0.462 693 Q N 1.516 121.284 119.800 -0.053 0.000 2.222 693 Q HA 0.343 4.432 4.340 -0.418 0.000 0.252 693 Q C -2.284 173.725 176.000 0.014 0.000 0.926 693 Q CA -1.866 53.920 55.803 -0.027 0.000 0.899 693 Q CB 1.141 29.848 28.738 -0.052 0.000 1.250 693 Q HN 0.102 nan 8.270 nan 0.000 0.441 694 P HA 0.046 nan 4.420 nan 0.000 0.271 694 P C -0.833 176.529 177.300 0.103 0.000 1.216 694 P CA -0.252 62.890 63.100 0.070 0.000 0.776 694 P CB 0.640 32.378 31.700 0.063 0.000 0.881 695 D N 0.856 121.345 120.400 0.149 0.000 2.449 695 D HA 0.180 4.569 4.640 -0.418 0.000 0.236 695 D C 0.587 176.951 176.300 0.106 0.000 1.149 695 D CA 0.857 54.939 54.000 0.137 0.000 0.878 695 D CB 0.356 41.237 40.800 0.135 0.000 1.198 695 D HN 0.473 nan 8.370 nan 0.000 0.446 696 S N 0.219 115.966 115.700 0.079 0.000 2.547 696 S HA 0.224 4.443 4.470 -0.418 0.000 0.270 696 S C 0.368 175.029 174.600 0.101 0.000 1.150 696 S CA -0.932 57.325 58.200 0.094 0.000 0.850 696 S CB 0.843 64.102 63.200 0.098 0.000 1.118 696 S HN 0.294 nan 8.310 nan 0.000 0.461 697 F N 2.607 122.550 119.950 -0.012 0.000 2.043 697 F HA -0.049 4.226 4.527 -0.419 0.000 0.297 697 F C 2.468 178.278 175.800 0.017 0.000 1.121 697 F CA 2.725 60.723 58.000 -0.003 0.000 1.199 697 F CB -0.917 38.081 39.000 -0.003 0.000 0.968 697 F HN 0.869 nan 8.300 nan 0.000 0.478 698 A N 0.255 123.101 122.820 0.043 0.000 1.902 698 A HA -0.047 4.022 4.320 -0.418 0.000 0.217 698 A C 2.407 179.935 177.584 -0.094 0.000 1.181 698 A CA 2.004 53.996 52.037 -0.074 0.000 0.623 698 A CB -1.626 17.419 19.000 0.074 0.000 0.818 698 A HN 0.582 nan 8.150 nan 0.000 0.443 699 A N -0.279 122.536 122.820 -0.008 0.000 1.873 699 A HA -0.018 4.051 4.320 -0.418 0.000 0.215 699 A C 2.199 179.808 177.584 0.041 0.000 1.186 699 A CA 1.481 53.545 52.037 0.045 0.000 0.616 699 A CB -0.630 18.436 19.000 0.109 0.000 0.823 699 A HN 0.461 nan 8.150 nan 0.000 0.442 700 L N -0.659 120.551 121.223 -0.022 0.000 2.017 700 L HA -0.170 3.919 4.340 -0.418 0.000 0.208 700 L C 2.594 179.378 176.870 -0.142 0.000 1.073 700 L CA 1.148 55.932 54.840 -0.093 0.000 0.745 700 L CB -0.533 41.472 42.059 -0.090 0.000 0.894 700 L HN 0.368 nan 8.230 nan 0.000 0.432 701 L N -1.235 119.840 121.223 -0.246 0.000 2.093 701 L HA -0.156 3.933 4.340 -0.418 0.000 0.208 701 L C 2.698 179.391 176.870 -0.295 0.000 1.085 701 L CA 0.822 55.477 54.840 -0.308 0.000 0.755 701 L CB -0.410 41.355 42.059 -0.491 0.000 0.904 701 L HN 0.195 nan 8.230 nan 0.000 0.435 702 S N -0.656 114.901 115.700 -0.239 0.000 2.368 702 S HA -0.157 4.062 4.470 -0.418 0.000 0.225 702 S C 2.217 176.734 174.600 -0.139 0.000 1.030 702 S CA 1.476 59.559 58.200 -0.196 0.000 0.999 702 S CB -0.063 63.073 63.200 -0.108 0.000 0.844 702 S HN 0.326 nan 8.310 nan 0.000 0.459 703 S N 1.423 117.076 115.700 -0.078 0.000 2.382 703 S HA 0.074 4.292 4.470 -0.418 0.000 0.228 703 S C 1.750 176.274 174.600 -0.127 0.000 1.027 703 S CA 0.727 58.907 58.200 -0.033 0.000 0.991 703 S CB -0.320 62.924 63.200 0.073 0.000 0.823 703 S HN 0.351 nan 8.310 nan 0.000 0.469 704 L N 1.475 122.564 121.223 -0.223 0.000 2.056 704 L HA -0.113 3.976 4.340 -0.418 0.000 0.207 704 L C 2.145 178.891 176.870 -0.206 0.000 1.078 704 L CA 0.860 55.514 54.840 -0.311 0.000 0.749 704 L CB -0.531 41.256 42.059 -0.453 0.000 0.901 704 L HN 0.256 nan 8.230 nan 0.000 0.433 705 N N -0.149 118.421 118.700 -0.217 0.000 2.166 705 N HA -0.218 4.271 4.740 -0.418 0.000 0.186 705 N C 1.775 177.247 175.510 -0.064 0.000 1.019 705 N CA 1.160 54.102 53.050 -0.181 0.000 0.856 705 N CB -0.132 38.104 38.487 -0.418 0.000 0.993 705 N HN 0.288 nan 8.380 nan 0.000 0.426 706 E N 0.958 121.118 120.200 -0.067 0.000 2.072 706 E HA -0.092 4.007 4.350 -0.418 0.000 0.191 706 E C 1.858 178.470 176.600 0.020 0.000 0.985 706 E CA 0.535 56.928 56.400 -0.012 0.000 0.801 706 E CB -0.448 29.247 29.700 -0.009 0.000 0.750 706 E HN 0.197 nan 8.360 nan 0.000 0.452 707 L N 0.148 121.370 121.223 -0.002 0.000 2.046 707 L HA 0.034 4.123 4.340 -0.418 0.000 0.208 707 L C 2.196 179.117 176.870 0.084 0.000 1.077 707 L CA 2.444 57.298 54.840 0.024 0.000 0.747 707 L CB -1.119 40.920 42.059 -0.034 0.000 0.896 707 L HN 0.256 nan 8.230 nan 0.000 0.432 708 G N -1.206 107.653 108.800 0.099 0.000 2.440 708 G HA2 -0.351 3.358 3.960 -0.418 0.000 0.218 708 G HA3 -0.351 3.358 3.960 -0.418 0.000 0.218 708 G C 1.496 176.586 174.900 0.317 0.000 1.154 708 G CA 0.904 46.163 45.100 0.265 0.000 0.767 708 G HN 0.494 nan 8.290 nan 0.000 0.552 709 E N 0.420 120.729 120.200 0.181 0.000 2.051 709 E HA -0.074 4.025 4.350 -0.418 0.000 0.192 709 E C 2.655 179.315 176.600 0.100 0.000 0.991 709 E CA 0.967 57.428 56.400 0.103 0.000 0.799 709 E CB -0.132 29.600 29.700 0.054 0.000 0.748 709 E HN 0.417 nan 8.360 nan 0.000 0.449 710 R N -0.116 120.450 120.500 0.111 0.000 2.081 710 R HA -0.120 3.969 4.340 -0.418 0.000 0.235 710 R C 2.581 179.009 176.300 0.212 0.000 1.131 710 R CA 1.705 57.881 56.100 0.126 0.000 0.960 710 R CB -0.268 30.110 30.300 0.130 0.000 0.856 710 R HN 0.342 nan 8.270 nan 0.000 0.436 711 Q N 0.345 120.286 119.800 0.234 0.000 2.224 711 Q HA -0.125 3.964 4.340 -0.418 0.000 0.203 711 Q C 2.108 178.278 176.000 0.284 0.000 0.970 711 Q CA 0.767 56.733 55.803 0.272 0.000 0.865 711 Q CB -0.060 28.805 28.738 0.212 0.000 0.922 711 Q HN 0.180 nan 8.270 nan 0.000 0.445 712 L N 0.195 121.577 121.223 0.264 0.000 2.046 712 L HA -0.150 3.939 4.340 -0.418 0.000 0.208 712 L C 2.065 178.994 176.870 0.099 0.000 1.077 712 L CA 1.409 56.357 54.840 0.180 0.000 0.747 712 L CB -0.460 41.581 42.059 -0.030 0.000 0.896 712 L HN -0.047 nan 8.230 nan 0.000 0.432 713 V N -0.379 119.563 119.914 0.047 0.000 2.343 713 V HA -0.322 3.547 4.120 -0.418 0.000 0.247 713 V C 2.590 178.664 176.094 -0.033 0.000 1.051 713 V CA 1.993 64.270 62.300 -0.038 0.000 1.036 713 V CB -1.022 30.725 31.823 -0.127 0.000 0.654 713 V HN 0.564 nan 8.190 nan 0.000 0.451 714 H N -0.672 118.450 119.070 0.087 0.000 2.389 714 H HA -0.049 4.256 4.556 -0.418 0.000 0.299 714 H C 2.411 177.828 175.328 0.148 0.000 1.081 714 H CA 1.727 57.834 56.048 0.098 0.000 1.345 714 H CB -0.133 29.673 29.762 0.074 0.000 1.393 714 H HN 0.306 nan 8.280 nan 0.000 0.520 715 V N 0.619 120.697 119.914 0.272 0.000 2.407 715 V HA -0.189 3.680 4.120 -0.418 0.000 0.248 715 V C 2.725 178.992 176.094 0.289 0.000 1.055 715 V CA 1.085 63.568 62.300 0.305 0.000 1.049 715 V CB -0.483 31.511 31.823 0.285 0.000 0.662 715 V HN 0.164 nan 8.190 nan 0.000 0.455 716 V N -0.182 119.826 119.914 0.157 0.000 2.307 716 V HA -0.267 3.602 4.120 -0.418 0.000 0.245 716 V C 2.403 178.521 176.094 0.039 0.000 1.045 716 V CA 2.063 64.404 62.300 0.068 0.000 1.024 716 V CB -0.705 31.138 31.823 0.033 0.000 0.651 716 V HN 0.535 nan 8.190 nan 0.000 0.449 717 K N -1.046 119.399 120.400 0.074 0.000 2.063 717 K HA -0.263 3.806 4.320 -0.418 0.000 0.208 717 K C 1.942 178.589 176.600 0.078 0.000 1.048 717 K CA 2.137 58.462 56.287 0.063 0.000 0.928 717 K CB -0.366 32.181 32.500 0.079 0.000 0.713 717 K HN 0.633 nan 8.250 nan 0.000 0.442 718 W N 1.633 122.910 121.300 -0.037 0.000 2.353 718 W HA -0.212 4.197 4.660 -0.417 0.000 0.319 718 W C 2.246 178.664 176.519 -0.168 0.000 1.207 718 W CA 2.122 59.428 57.345 -0.064 0.000 1.291 718 W CB -0.591 28.849 29.460 -0.033 0.000 1.159 718 W HN 0.062 nan 8.180 nan 0.000 0.478 719 A N 0.764 123.292 122.820 -0.486 0.000 1.908 719 A HA -0.242 3.827 4.320 -0.418 0.000 0.218 719 A C 1.950 178.816 177.584 -1.197 0.000 1.181 719 A CA 2.147 53.524 52.037 -1.100 0.000 0.627 719 A CB -0.840 17.680 19.000 -0.800 0.000 0.818 719 A HN 0.437 nan 8.150 nan 0.000 0.445 720 K N -0.521 119.488 120.400 -0.652 0.000 2.362 720 K HA 0.033 4.102 4.320 -0.418 0.000 0.200 720 K C 1.605 178.110 176.600 -0.157 0.000 1.046 720 K CA 0.823 56.932 56.287 -0.297 0.000 0.952 720 K CB -0.170 32.303 32.500 -0.045 0.000 0.753 720 K HN 0.457 nan 8.250 nan 0.000 0.466 721 A N 0.709 123.378 122.820 -0.251 0.000 2.308 721 A HA 0.180 4.249 4.320 -0.418 0.000 0.217 721 A C 0.576 178.049 177.584 -0.185 0.000 1.216 721 A CA -0.252 51.694 52.037 -0.152 0.000 0.864 721 A CB 0.077 19.012 19.000 -0.108 0.000 0.902 721 A HN 0.077 nan 8.150 nan 0.000 0.499 722 L N 1.058 122.096 121.223 -0.308 0.000 2.426 722 L HA 0.209 4.298 4.340 -0.418 0.000 0.271 722 L C -2.230 174.698 176.870 0.097 0.000 1.169 722 L CA -1.830 52.901 54.840 -0.181 0.000 0.836 722 L CB 0.516 42.402 42.059 -0.288 0.000 1.112 722 L HN 0.044 nan 8.230 nan 0.000 0.465 723 P HA 0.013 nan 4.420 nan 0.000 0.263 723 P C 0.655 178.126 177.300 0.285 0.000 1.195 723 P CA 0.760 63.981 63.100 0.201 0.000 0.762 723 P CB 0.640 32.473 31.700 0.221 0.000 0.799 724 G N 2.727 111.630 108.800 0.173 0.000 2.189 724 G HA2 -0.377 3.332 3.960 -0.418 0.000 0.267 724 G HA3 -0.377 3.332 3.960 -0.418 0.000 0.267 724 G C 0.817 175.800 174.900 0.138 0.000 0.975 724 G CA 0.187 45.362 45.100 0.125 0.000 0.644 724 G HN 0.493 nan 8.290 nan 0.000 0.537 725 F N 1.332 121.314 119.950 0.054 0.000 2.171 725 F HA 0.053 4.329 4.527 -0.418 0.000 0.300 725 F C 2.572 178.381 175.800 0.016 0.000 1.090 725 F CA 2.003 60.036 58.000 0.055 0.000 1.293 725 F CB -0.097 38.931 39.000 0.046 0.000 1.013 725 F HN 0.233 nan 8.300 nan 0.000 0.486 726 R N 0.026 120.551 120.500 0.043 0.000 2.328 726 R HA -0.085 4.004 4.340 -0.418 0.000 0.207 726 R C 1.591 177.794 176.300 -0.161 0.000 1.056 726 R CA 1.038 57.095 56.100 -0.071 0.000 1.016 726 R CB -0.666 29.626 30.300 -0.012 0.000 0.872 726 R HN 0.487 nan 8.270 nan 0.000 0.471 727 N N 0.216 118.811 118.700 -0.175 0.000 2.396 727 N HA -0.031 4.458 4.740 -0.418 0.000 0.180 727 N C 0.035 175.377 175.510 -0.280 0.000 1.028 727 N CA 0.190 53.072 53.050 -0.280 0.000 0.893 727 N CB 0.137 38.478 38.487 -0.243 0.000 0.967 727 N HN 0.069 nan 8.380 nan 0.000 0.440 728 L N 0.900 122.004 121.223 -0.198 0.000 2.417 728 L HA 0.121 4.210 4.340 -0.418 0.000 0.268 728 L C 0.569 177.417 176.870 -0.037 0.000 1.158 728 L CA -0.498 54.301 54.840 -0.068 0.000 0.819 728 L CB 0.424 42.367 42.059 -0.193 0.000 1.112 728 L HN 0.231 nan 8.230 nan 0.000 0.458 729 H N 0.640 119.737 119.070 0.045 0.000 2.897 729 H HA -0.050 4.255 4.556 -0.419 0.000 0.347 729 H C 0.802 176.105 175.328 -0.042 0.000 1.068 729 H CA 0.472 56.538 56.048 0.031 0.000 1.426 729 H CB 1.155 30.957 29.762 0.067 0.000 1.410 729 H HN 0.389 nan 8.280 nan 0.000 0.597 730 V N 3.685 123.342 119.914 -0.428 0.000 2.380 730 V HA -0.281 3.588 4.120 -0.418 0.000 0.251 730 V C 1.290 177.380 176.094 -0.007 0.000 1.063 730 V CA 2.656 64.832 62.300 -0.206 0.000 1.055 730 V CB -0.341 31.344 31.823 -0.231 0.000 0.657 730 V HN 0.889 nan 8.190 nan 0.000 0.455 731 D N -0.289 120.248 120.400 0.228 0.000 2.178 731 D HA -0.119 4.270 4.640 -0.418 0.000 0.202 731 D C 1.833 178.199 176.300 0.110 0.000 0.974 731 D CA 1.415 55.535 54.000 0.199 0.000 0.841 731 D CB -0.251 40.696 40.800 0.245 0.000 0.953 731 D HN 0.537 nan 8.370 nan 0.000 0.478 732 D N 0.492 120.974 120.400 0.137 0.000 2.194 732 D HA -0.065 4.324 4.640 -0.418 0.000 0.204 732 D C 2.078 178.398 176.300 0.034 0.000 0.964 732 D CA 0.460 54.501 54.000 0.069 0.000 0.846 732 D CB -0.090 40.769 40.800 0.099 0.000 0.962 732 D HN 0.317 nan 8.370 nan 0.000 0.490 733 Q N -0.036 119.738 119.800 -0.042 0.000 2.050 733 Q HA -0.079 4.010 4.340 -0.418 0.000 0.202 733 Q C 2.294 178.396 176.000 0.170 0.000 0.980 733 Q CA 1.134 56.887 55.803 -0.083 0.000 0.840 733 Q CB -0.083 28.522 28.738 -0.221 0.000 0.898 733 Q HN 0.318 nan 8.270 nan 0.000 0.424 734 M N -0.236 119.407 119.600 0.073 0.000 2.175 734 M HA -0.105 4.124 4.480 -0.418 0.000 0.264 734 M C 2.352 178.609 176.300 -0.071 0.000 1.063 734 M CA 1.224 56.544 55.300 0.033 0.000 1.119 734 M CB -0.292 32.309 32.600 0.001 0.000 1.377 734 M HN 0.225 nan 8.290 nan 0.000 0.415 735 A N 0.636 123.377 122.820 -0.130 0.000 1.877 735 A HA -0.115 3.954 4.320 -0.418 0.000 0.216 735 A C 2.238 179.505 177.584 -0.528 0.000 1.186 735 A CA 1.957 53.741 52.037 -0.421 0.000 0.620 735 A CB -1.212 17.629 19.000 -0.265 0.000 0.822 735 A HN 0.416 nan 8.150 nan 0.000 0.443 736 V N -1.571 118.290 119.914 -0.089 0.000 2.407 736 V HA -0.215 3.654 4.120 -0.418 0.000 0.248 736 V C 2.226 178.381 176.094 0.102 0.000 1.055 736 V CA 1.945 64.308 62.300 0.106 0.000 1.049 736 V CB -0.979 31.037 31.823 0.321 0.000 0.662 736 V HN 0.485 nan 8.190 nan 0.000 0.455 737 I N 0.196 120.824 120.570 0.098 0.000 2.179 737 I HA -0.245 3.673 4.170 -0.418 0.000 0.242 737 I C 2.999 179.183 176.117 0.112 0.000 1.088 737 I CA 2.055 63.427 61.300 0.119 0.000 1.357 737 I CB -0.456 37.610 38.000 0.109 0.000 1.051 737 I HN 0.333 nan 8.210 nan 0.000 0.409 738 Q N -0.335 119.445 119.800 -0.032 0.000 2.170 738 Q HA -0.202 3.887 4.340 -0.418 0.000 0.203 738 Q C 2.093 178.198 176.000 0.175 0.000 0.976 738 Q CA 1.541 57.329 55.803 -0.025 0.000 0.858 738 Q CB -0.063 28.561 28.738 -0.190 0.000 0.907 738 Q HN 0.504 nan 8.270 nan 0.000 0.433 739 Y N -0.599 119.805 120.300 0.172 0.000 2.286 739 Y HA 0.016 4.315 4.550 -0.419 0.000 0.293 739 Y C 2.306 178.348 175.900 0.235 0.000 1.124 739 Y CA 0.461 58.660 58.100 0.166 0.000 1.178 739 Y CB -0.173 38.339 38.460 0.087 0.000 1.010 739 Y HN -0.047 nan 8.280 nan 0.000 0.536 740 S N -0.839 115.076 115.700 0.358 0.000 2.558 740 S HA -0.081 4.137 4.470 -0.418 0.000 0.217 740 S C 1.491 176.259 174.600 0.279 0.000 0.975 740 S CA 0.005 58.364 58.200 0.265 0.000 0.912 740 S CB -0.453 62.848 63.200 0.169 0.000 0.776 740 S HN 0.640 nan 8.310 nan 0.000 0.526 741 W N 2.755 124.148 121.300 0.155 0.000 2.290 741 W HA -0.333 4.078 4.660 -0.415 0.000 0.323 741 W C 1.885 178.478 176.519 0.124 0.000 1.260 741 W CA 2.124 59.550 57.345 0.134 0.000 1.266 741 W CB -0.690 28.855 29.460 0.142 0.000 1.149 741 W HN 0.313 nan 8.180 nan 0.000 0.482 742 M N 1.396 120.890 119.600 -0.176 0.000 2.067 742 M HA 0.035 4.264 4.480 -0.418 0.000 0.260 742 M C 2.309 178.450 176.300 -0.264 0.000 1.069 742 M CA 2.763 57.761 55.300 -0.504 0.000 1.117 742 M CB -1.461 30.849 32.600 -0.483 0.000 1.334 742 M HN 0.111 nan 8.290 nan 0.000 0.407 743 G N -0.105 108.630 108.800 -0.109 0.000 2.440 743 G HA2 -0.184 3.525 3.960 -0.418 0.000 0.218 743 G HA3 -0.184 3.525 3.960 -0.418 0.000 0.218 743 G C 1.538 176.444 174.900 0.009 0.000 1.154 743 G CA 1.186 46.258 45.100 -0.046 0.000 0.767 743 G HN 0.502 nan 8.290 nan 0.000 0.552 744 L N -0.198 121.030 121.223 0.009 0.000 2.012 744 L HA -0.092 3.997 4.340 -0.418 0.000 0.210 744 L C 3.149 180.039 176.870 0.034 0.000 1.073 744 L CA 1.208 56.061 54.840 0.022 0.000 0.748 744 L CB -0.325 41.742 42.059 0.013 0.000 0.891 744 L HN 0.237 nan 8.230 nan 0.000 0.431 745 M N -1.190 118.384 119.600 -0.043 0.000 2.117 745 M HA -0.184 4.045 4.480 -0.418 0.000 0.262 745 M C 2.345 178.654 176.300 0.014 0.000 1.065 745 M CA 1.360 56.634 55.300 -0.045 0.000 1.114 745 M CB -0.412 32.084 32.600 -0.173 0.000 1.361 745 M HN 0.090 nan 8.290 nan 0.000 0.408 746 V N 0.029 119.945 119.914 0.005 0.000 2.295 746 V HA -0.277 3.591 4.120 -0.418 0.000 0.246 746 V C 2.162 178.361 176.094 0.175 0.000 1.049 746 V CA 1.948 64.279 62.300 0.052 0.000 1.024 746 V CB -0.747 31.088 31.823 0.022 0.000 0.648 746 V HN 0.326 nan 8.190 nan 0.000 0.447 747 F N 1.203 121.204 119.950 0.086 0.000 2.102 747 F HA -0.127 4.147 4.527 -0.421 0.000 0.298 747 F C 2.289 178.293 175.800 0.340 0.000 1.105 747 F CA 1.386 59.530 58.000 0.239 0.000 1.239 747 F CB -0.638 38.475 39.000 0.189 0.000 0.991 747 F HN 0.077 nan 8.300 nan 0.000 0.474 748 A N 0.213 123.211 122.820 0.296 0.000 1.930 748 A HA -0.191 3.878 4.320 -0.418 0.000 0.217 748 A C 2.328 179.937 177.584 0.043 0.000 1.175 748 A CA 1.643 53.811 52.037 0.219 0.000 0.627 748 A CB -0.829 18.264 19.000 0.154 0.000 0.815 748 A HN 0.472 nan 8.150 nan 0.000 0.443 749 M N 0.179 119.793 119.600 0.023 0.000 2.117 749 M HA -0.113 4.116 4.480 -0.418 0.000 0.262 749 M C 2.082 178.312 176.300 -0.117 0.000 1.065 749 M CA 2.012 57.272 55.300 -0.067 0.000 1.114 749 M CB -1.337 31.201 32.600 -0.103 0.000 1.361 749 M HN 0.392 nan 8.290 nan 0.000 0.408 750 G N -0.326 108.456 108.800 -0.031 0.000 2.422 750 G HA2 -0.291 3.418 3.960 -0.418 0.000 0.218 750 G HA3 -0.291 3.418 3.960 -0.418 0.000 0.218 750 G C 1.471 176.316 174.900 -0.093 0.000 1.146 750 G CA 0.685 45.813 45.100 0.047 0.000 0.769 750 G HN 0.719 nan 8.290 nan 0.000 0.547 751 W N 1.480 122.376 121.300 -0.674 0.000 2.379 751 W HA -0.035 4.371 4.660 -0.423 0.000 0.307 751 W C 2.564 178.660 176.519 -0.706 0.000 1.200 751 W CA 1.022 57.621 57.345 -1.242 0.000 1.297 751 W CB -0.070 28.260 29.460 -1.885 0.000 1.140 751 W HN 0.161 nan 8.180 nan 0.000 0.507 752 R N 0.226 120.436 120.500 -0.483 0.000 2.096 752 R HA -0.134 3.955 4.340 -0.418 0.000 0.235 752 R C 2.422 178.404 176.300 -0.530 0.000 1.127 752 R CA 1.945 57.748 56.100 -0.495 0.000 0.968 752 R CB -0.683 29.500 30.300 -0.195 0.000 0.861 752 R HN 0.062 nan 8.270 nan 0.000 0.440 753 S N 0.637 116.134 115.700 -0.338 0.000 2.383 753 S HA -0.128 4.091 4.470 -0.418 0.000 0.227 753 S C 1.454 175.870 174.600 -0.307 0.000 1.026 753 S CA 1.015 59.060 58.200 -0.257 0.000 0.981 753 S CB -0.269 62.825 63.200 -0.177 0.000 0.818 753 S HN 0.296 nan 8.310 nan 0.000 0.472 754 F N 3.178 122.820 119.950 -0.513 0.000 2.084 754 F HA -0.143 4.137 4.527 -0.413 0.000 0.296 754 F C 2.661 178.080 175.800 -0.636 0.000 1.111 754 F CA 1.959 59.638 58.000 -0.536 0.000 1.224 754 F CB -1.271 37.382 39.000 -0.579 0.000 0.991 754 F HN 0.291 nan 8.300 nan 0.000 0.471 755 T N -1.493 112.316 114.554 -1.242 0.000 2.857 755 T HA -0.108 3.991 4.350 -0.418 0.000 0.266 755 T C 1.821 176.027 174.700 -0.824 0.000 1.048 755 T CA 1.395 62.755 62.100 -1.233 0.000 1.139 755 T CB -0.678 67.469 68.868 -1.201 0.000 0.874 755 T HN 0.359 nan 8.240 nan 0.000 0.455 756 N N 1.340 119.588 118.700 -0.753 0.000 2.197 756 N HA 0.014 4.503 4.740 -0.418 0.000 0.184 756 N C 1.667 176.903 175.510 -0.457 0.000 1.030 756 N CA 1.776 54.429 53.050 -0.662 0.000 0.851 756 N CB 0.169 38.011 38.487 -1.074 0.000 1.003 756 N HN 0.523 nan 8.380 nan 0.000 0.430 757 V N -1.425 118.261 119.914 -0.381 0.000 3.176 757 V HA 0.296 4.165 4.120 -0.418 0.000 0.332 757 V C 0.373 176.344 176.094 -0.206 0.000 1.414 757 V CA -0.424 61.746 62.300 -0.216 0.000 1.133 757 V CB -0.383 31.387 31.823 -0.088 0.000 1.088 757 V HN 0.179 nan 8.190 nan 0.000 0.473 758 N N 1.806 120.325 118.700 -0.301 0.000 2.727 758 N HA -0.291 4.198 4.740 -0.418 0.000 0.249 758 N C 0.601 176.044 175.510 -0.112 0.000 1.048 758 N CA 1.068 53.976 53.050 -0.236 0.000 0.714 758 N CB -1.465 36.911 38.487 -0.186 0.000 0.959 758 N HN 0.955 nan 8.380 nan 0.000 0.544 759 S N -2.749 112.881 115.700 -0.116 0.000 3.127 759 S HA -0.321 3.898 4.470 -0.418 0.000 0.281 759 S C 1.169 175.714 174.600 -0.091 0.000 1.293 759 S CA 1.257 59.395 58.200 -0.103 0.000 1.156 759 S CB -1.081 62.042 63.200 -0.130 0.000 1.389 759 S HN 0.806 nan 8.310 nan 0.000 0.672 760 R N 0.179 120.635 120.500 -0.074 0.000 2.092 760 R HA 0.122 4.211 4.340 -0.418 0.000 0.231 760 R C 0.651 176.938 176.300 -0.021 0.000 1.119 760 R CA 1.301 57.377 56.100 -0.040 0.000 0.970 760 R CB 0.029 30.310 30.300 -0.032 0.000 0.864 760 R HN 0.564 nan 8.270 nan 0.000 0.440 761 M N -0.100 119.485 119.600 -0.025 0.000 2.667 761 M HA 0.325 4.554 4.480 -0.418 0.000 0.286 761 M C -1.182 175.089 176.300 -0.049 0.000 1.270 761 M CA -0.913 54.387 55.300 0.001 0.000 0.826 761 M CB 2.678 35.305 32.600 0.046 0.000 1.743 761 M HN -0.154 nan 8.290 nan 0.000 0.460 762 L N 1.677 122.852 121.223 -0.080 0.000 2.268 762 L HA 0.253 4.342 4.340 -0.418 0.000 0.289 762 L C -1.014 175.653 176.870 -0.338 0.000 1.064 762 L CA -0.304 54.344 54.840 -0.321 0.000 0.824 762 L CB 0.031 41.749 42.059 -0.569 0.000 1.202 762 L HN 0.584 nan 8.230 nan 0.000 0.433 763 Y N 3.689 123.757 120.300 -0.386 0.000 2.623 763 Y HA 0.088 4.386 4.550 -0.419 0.000 0.341 763 Y C 0.861 176.592 175.900 -0.282 0.000 1.292 763 Y CA -0.026 57.919 58.100 -0.258 0.000 1.840 763 Y CB -0.161 38.167 38.460 -0.220 0.000 1.865 763 Y HN 0.479 nan 8.280 nan 0.000 0.440 764 F N 1.898 121.726 119.950 -0.203 0.000 2.134 764 F HA 0.036 4.314 4.527 -0.415 0.000 0.299 764 F C 1.443 177.126 175.800 -0.196 0.000 1.097 764 F CA 1.141 59.011 58.000 -0.216 0.000 1.264 764 F CB -0.274 38.528 39.000 -0.329 0.000 1.001 764 F HN 0.378 nan 8.300 nan 0.000 0.479 765 A N -2.082 120.634 122.820 -0.173 0.000 2.601 765 A HA 0.497 4.566 4.320 -0.418 0.000 0.291 765 A C -2.142 175.123 177.584 -0.532 0.000 1.075 765 A CA -0.989 50.919 52.037 -0.215 0.000 0.671 765 A CB 0.192 19.154 19.000 -0.062 0.000 1.277 765 A HN -0.160 nan 8.150 nan 0.000 0.417 766 P HA -0.132 nan 4.420 nan 0.000 0.216 766 P C 0.368 177.557 177.300 -0.186 0.000 1.150 766 P CA 1.987 64.932 63.100 -0.257 0.000 0.843 766 P CB 0.095 31.797 31.700 0.004 0.000 0.787 767 D N -1.973 118.368 120.400 -0.097 0.000 2.368 767 D HA 0.108 4.497 4.640 -0.418 0.000 0.218 767 D C 0.082 176.400 176.300 0.030 0.000 1.112 767 D CA -0.079 53.916 54.000 -0.009 0.000 0.834 767 D CB -0.328 40.493 40.800 0.036 0.000 0.953 767 D HN 0.083 nan 8.370 nan 0.000 0.505 768 L N 0.910 122.104 121.223 -0.048 0.000 2.457 768 L HA 0.296 4.385 4.340 -0.418 0.000 0.259 768 L C -1.610 175.302 176.870 0.071 0.000 1.377 768 L CA -0.657 54.197 54.840 0.023 0.000 0.887 768 L CB 1.531 43.584 42.059 -0.010 0.000 1.085 768 L HN -0.202 nan 8.230 nan 0.000 0.509 769 V N 3.247 123.205 119.914 0.072 0.000 2.370 769 V HA 0.433 4.302 4.120 -0.418 0.000 0.283 769 V C -0.241 176.047 176.094 0.323 0.000 1.023 769 V CA -0.401 61.950 62.300 0.085 0.000 0.857 769 V CB 1.345 33.146 31.823 -0.036 0.000 0.985 769 V HN 0.291 nan 8.190 nan 0.000 0.443 770 F N 5.306 125.293 119.950 0.061 0.000 2.404 770 F HA 0.424 4.699 4.527 -0.420 0.000 0.358 770 F C 0.684 176.519 175.800 0.059 0.000 1.120 770 F CA -1.106 56.953 58.000 0.099 0.000 1.144 770 F CB 0.870 40.001 39.000 0.218 0.000 1.133 770 F HN 0.681 nan 8.300 nan 0.000 0.495 771 N N 1.713 120.492 118.700 0.132 0.000 2.530 771 N HA 0.203 4.692 4.740 -0.418 0.000 0.283 771 N C 0.731 176.323 175.510 0.137 0.000 1.238 771 N CA -0.633 52.487 53.050 0.117 0.000 0.971 771 N CB 0.443 38.988 38.487 0.096 0.000 1.195 771 N HN 0.387 nan 8.380 nan 0.000 0.583 772 E N -0.682 119.618 120.200 0.166 0.000 2.097 772 E HA -0.260 3.839 4.350 -0.418 0.000 0.196 772 E C 1.229 177.980 176.600 0.251 0.000 1.000 772 E CA 1.409 57.956 56.400 0.245 0.000 0.804 772 E CB -0.447 29.396 29.700 0.238 0.000 0.740 772 E HN 0.654 nan 8.360 nan 0.000 0.454 773 Y N 1.686 122.027 120.300 0.068 0.000 2.165 773 Y HA -0.205 4.093 4.550 -0.420 0.000 0.286 773 Y C 2.324 178.234 175.900 0.016 0.000 1.155 773 Y CA 1.765 59.890 58.100 0.042 0.000 1.164 773 Y CB -0.076 38.382 38.460 -0.003 0.000 0.978 773 Y HN -0.098 nan 8.280 nan 0.000 0.513 774 R N -0.823 119.581 120.500 -0.161 0.000 2.115 774 R HA -0.115 3.974 4.340 -0.418 0.000 0.226 774 R C 2.314 178.362 176.300 -0.421 0.000 1.100 774 R CA 1.568 57.343 56.100 -0.541 0.000 0.980 774 R CB -0.284 29.401 30.300 -1.025 0.000 0.875 774 R HN 0.412 nan 8.270 nan 0.000 0.445 775 M N -0.971 118.607 119.600 -0.037 0.000 2.159 775 M HA -0.198 4.031 4.480 -0.418 0.000 0.263 775 M C 2.116 178.589 176.300 0.288 0.000 1.063 775 M CA 1.682 57.137 55.300 0.258 0.000 1.110 775 M CB -0.346 32.429 32.600 0.291 0.000 1.374 775 M HN 0.235 nan 8.290 nan 0.000 0.411 776 H N 0.209 119.363 119.070 0.139 0.000 2.343 776 H HA -0.070 4.234 4.556 -0.419 0.000 0.303 776 H C 1.963 177.254 175.328 -0.061 0.000 1.068 776 H CA 1.617 57.688 56.048 0.039 0.000 1.359 776 H CB 0.185 29.889 29.762 -0.097 0.000 1.402 776 H HN -0.039 nan 8.280 nan 0.000 0.515 777 K N 0.395 120.681 120.400 -0.190 0.000 2.211 777 K HA -0.091 3.978 4.320 -0.418 0.000 0.204 777 K C 2.114 178.709 176.600 -0.008 0.000 1.047 777 K CA 1.332 57.490 56.287 -0.215 0.000 0.935 777 K CB -0.280 31.979 32.500 -0.401 0.000 0.728 777 K HN 0.441 nan 8.250 nan 0.000 0.452 778 S N -0.384 115.330 115.700 0.024 0.000 2.562 778 S HA 0.036 4.255 4.470 -0.418 0.000 0.221 778 S C 0.407 175.223 174.600 0.360 0.000 0.975 778 S CA 0.110 58.425 58.200 0.191 0.000 0.918 778 S CB -0.274 63.055 63.200 0.215 0.000 0.772 778 S HN 0.354 nan 8.310 nan 0.000 0.531 779 R N -0.738 119.877 120.500 0.191 0.000 3.875 779 R HA -0.131 3.958 4.340 -0.418 0.000 0.321 779 R C 0.244 176.683 176.300 0.231 0.000 1.196 779 R CA 1.367 57.574 56.100 0.177 0.000 0.868 779 R CB -2.288 28.163 30.300 0.250 0.000 1.333 779 R HN 0.493 nan 8.270 nan 0.000 0.522 780 M N -0.681 118.980 119.600 0.102 0.000 2.589 780 M HA 0.091 4.320 4.480 -0.418 0.000 0.344 780 M C 0.961 177.258 176.300 -0.004 0.000 1.168 780 M CA -0.168 55.038 55.300 -0.157 0.000 0.956 780 M CB 0.250 32.633 32.600 -0.361 0.000 1.370 780 M HN 0.202 nan 8.290 nan 0.000 0.518 781 Y N 1.416 121.721 120.300 0.009 0.000 2.040 781 Y HA -0.408 3.891 4.550 -0.418 0.000 0.275 781 Y C 2.616 178.541 175.900 0.042 0.000 1.171 781 Y CA 2.848 60.980 58.100 0.054 0.000 1.123 781 Y CB -0.291 38.220 38.460 0.085 0.000 0.963 781 Y HN 0.442 nan 8.280 nan 0.000 0.493 782 S N -0.531 115.256 115.700 0.146 0.000 2.370 782 S HA -0.308 3.911 4.470 -0.418 0.000 0.226 782 S C 1.749 176.324 174.600 -0.042 0.000 1.033 782 S CA 1.656 59.893 58.200 0.062 0.000 1.011 782 S CB -0.703 62.566 63.200 0.116 0.000 0.852 782 S HN 0.602 nan 8.310 nan 0.000 0.457 783 Q N 0.415 120.173 119.800 -0.069 0.000 2.172 783 Q HA 0.135 4.224 4.340 -0.418 0.000 0.200 783 Q C 2.431 178.367 176.000 -0.107 0.000 0.964 783 Q CA 1.440 57.183 55.803 -0.099 0.000 0.855 783 Q CB -0.901 27.729 28.738 -0.179 0.000 0.918 783 Q HN 0.687 nan 8.270 nan 0.000 0.444 784 C N -0.735 118.490 119.300 -0.126 0.000 2.440 784 C HA -0.041 4.168 4.460 -0.418 0.000 0.278 784 C C 2.524 177.421 174.990 -0.156 0.000 1.295 784 C CA 0.299 59.253 59.018 -0.108 0.000 1.738 784 C CB -0.696 27.013 27.740 -0.053 0.000 1.987 784 C HN 0.330 nan 8.230 nan 0.000 0.492 785 V N 1.129 120.902 119.914 -0.235 0.000 2.343 785 V HA -0.208 3.661 4.120 -0.418 0.000 0.247 785 V C 2.693 178.759 176.094 -0.047 0.000 1.051 785 V CA 1.729 63.921 62.300 -0.179 0.000 1.036 785 V CB -0.621 31.093 31.823 -0.182 0.000 0.654 785 V HN 0.479 nan 8.190 nan 0.000 0.451 786 R N -0.549 119.925 120.500 -0.045 0.000 2.081 786 R HA -0.075 4.014 4.340 -0.418 0.000 0.235 786 R C 2.248 178.549 176.300 0.002 0.000 1.131 786 R CA 1.582 57.673 56.100 -0.015 0.000 0.960 786 R CB -0.533 29.748 30.300 -0.032 0.000 0.856 786 R HN 0.472 nan 8.270 nan 0.000 0.436 787 M N -0.334 119.245 119.600 -0.035 0.000 2.175 787 M HA -0.118 4.111 4.480 -0.418 0.000 0.264 787 M C 2.397 178.663 176.300 -0.056 0.000 1.063 787 M CA 1.370 56.644 55.300 -0.044 0.000 1.119 787 M CB -0.289 32.264 32.600 -0.079 0.000 1.377 787 M HN 0.045 nan 8.290 nan 0.000 0.415 788 R N -0.601 119.859 120.500 -0.067 0.000 2.115 788 R HA -0.170 3.919 4.340 -0.418 0.000 0.230 788 R C 2.399 178.646 176.300 -0.089 0.000 1.111 788 R CA 1.190 57.237 56.100 -0.088 0.000 0.976 788 R CB -0.279 29.971 30.300 -0.084 0.000 0.870 788 R HN 0.409 nan 8.270 nan 0.000 0.445 789 H N 0.529 119.534 119.070 -0.108 0.000 2.357 789 H HA -0.134 4.167 4.556 -0.426 0.000 0.301 789 H C 1.926 177.140 175.328 -0.190 0.000 1.082 789 H CA 1.673 57.658 56.048 -0.104 0.000 1.342 789 H CB -0.017 29.748 29.762 0.006 0.000 1.389 789 H HN 0.236 nan 8.280 nan 0.000 0.511 790 L N 0.444 121.704 121.223 0.063 0.000 2.042 790 L HA -0.157 3.932 4.340 -0.418 0.000 0.210 790 L C 2.812 179.556 176.870 -0.210 0.000 1.076 790 L CA 2.154 56.964 54.840 -0.051 0.000 0.749 790 L CB -1.082 40.977 42.059 0.001 0.000 0.893 790 L HN 0.183 nan 8.230 nan 0.000 0.432 791 S N -1.169 114.465 115.700 -0.110 0.000 2.368 791 S HA -0.261 3.958 4.470 -0.418 0.000 0.225 791 S C 1.962 176.412 174.600 -0.251 0.000 1.030 791 S CA 1.639 59.829 58.200 -0.018 0.000 0.999 791 S CB -0.275 62.889 63.200 -0.061 0.000 0.844 791 S HN 0.704 nan 8.310 nan 0.000 0.459 792 Q N 0.152 119.623 119.800 -0.549 0.000 2.226 792 Q HA -0.066 4.023 4.340 -0.418 0.000 0.204 792 Q C 2.149 177.327 176.000 -1.370 0.000 0.975 792 Q CA 1.251 56.401 55.803 -1.087 0.000 0.866 792 Q CB -0.114 27.686 28.738 -1.562 0.000 0.915 792 Q HN 0.652 nan 8.270 nan 0.000 0.440 793 E N 0.022 119.693 120.200 -0.882 0.000 2.150 793 E HA -0.152 3.947 4.350 -0.418 0.000 0.193 793 E C 1.605 177.921 176.600 -0.473 0.000 0.985 793 E CA 0.722 56.842 56.400 -0.467 0.000 0.814 793 E CB -0.069 29.482 29.700 -0.248 0.000 0.752 793 E HN 0.347 nan 8.360 nan 0.000 0.466 794 F N 0.811 120.431 119.950 -0.550 0.000 2.216 794 F HA -0.093 4.186 4.527 -0.413 0.000 0.300 794 F C 2.443 177.594 175.800 -1.081 0.000 1.085 794 F CA 1.343 58.911 58.000 -0.720 0.000 1.326 794 F CB -0.663 37.780 39.000 -0.929 0.000 1.027 794 F HN 0.053 nan 8.300 nan 0.000 0.497 795 G N -1.263 106.950 108.800 -0.978 0.000 2.408 795 G HA2 -0.160 3.549 3.960 -0.418 0.000 0.213 795 G HA3 -0.160 3.549 3.960 -0.418 0.000 0.213 795 G C 1.335 176.172 174.900 -0.104 0.000 1.177 795 G CA 0.224 45.002 45.100 -0.537 0.000 0.802 795 G HN 0.239 nan 8.290 nan 0.000 0.533 796 W N 0.807 122.019 121.300 -0.146 0.000 2.392 796 W HA 0.147 4.808 4.660 0.003 0.000 0.279 796 W C 2.069 178.553 176.519 -0.059 0.000 1.225 796 W CA 0.356 57.651 57.345 -0.084 0.000 1.233 796 W CB -0.750 28.652 29.460 -0.096 0.000 1.122 796 W HN 0.156 nan 8.180 nan 0.000 0.561 797 L N -0.318 120.978 121.223 0.121 0.000 2.607 797 L HA 0.102 4.191 4.340 -0.418 0.000 0.228 797 L C 0.870 177.791 176.870 0.086 0.000 1.123 797 L CA 0.212 55.104 54.840 0.088 0.000 0.890 797 L CB -0.573 41.514 42.059 0.047 0.000 1.103 797 L HN -0.091 nan 8.230 nan 0.000 0.468 798 Q N 1.090 120.932 119.800 0.070 0.000 2.451 798 Q HA -0.202 3.887 4.340 -0.418 0.000 0.305 798 Q C -0.255 175.849 176.000 0.173 0.000 1.345 798 Q CA 0.176 56.053 55.803 0.123 0.000 0.854 798 Q CB -1.024 27.791 28.738 0.128 0.000 1.162 798 Q HN 0.290 nan 8.270 nan 0.000 0.440 799 I N 1.613 122.301 120.570 0.197 0.000 2.668 799 I HA -0.028 3.891 4.170 -0.418 0.000 0.285 799 I C 1.646 178.007 176.117 0.408 0.000 1.168 799 I CA 1.067 62.557 61.300 0.316 0.000 1.424 799 I CB -0.063 38.247 38.000 0.515 0.000 1.377 799 I HN 0.226 nan 8.210 nan 0.000 0.560 800 T N 4.694 119.424 114.554 0.292 0.000 2.882 800 T HA 0.301 4.400 4.350 -0.418 0.000 0.287 800 T C -1.785 173.054 174.700 0.231 0.000 1.014 800 T CA -1.621 60.650 62.100 0.284 0.000 1.049 800 T CB 1.434 70.415 68.868 0.187 0.000 1.001 800 T HN 0.314 nan 8.240 nan 0.000 0.525 801 P HA -0.068 nan 4.420 nan 0.000 0.218 801 P C 1.456 178.784 177.300 0.047 0.000 1.148 801 P CA 0.943 64.120 63.100 0.128 0.000 0.822 801 P CB 0.057 31.916 31.700 0.265 0.000 0.784 802 Q N -0.389 119.465 119.800 0.090 0.000 2.123 802 Q HA -0.119 3.970 4.340 -0.418 0.000 0.199 802 Q C 2.018 178.064 176.000 0.077 0.000 0.966 802 Q CA 1.389 57.239 55.803 0.079 0.000 0.845 802 Q CB -0.756 28.039 28.738 0.095 0.000 0.907 802 Q HN 0.402 nan 8.270 nan 0.000 0.439 803 E N -0.463 119.795 120.200 0.097 0.000 2.106 803 E HA -0.151 3.948 4.350 -0.418 0.000 0.192 803 E C 1.562 178.223 176.600 0.103 0.000 0.984 803 E CA 0.769 57.241 56.400 0.119 0.000 0.806 803 E CB -0.194 29.596 29.700 0.151 0.000 0.750 803 E HN 0.312 nan 8.360 nan 0.000 0.458 804 F N 1.766 121.616 119.950 -0.168 0.000 2.095 804 F HA -0.195 4.081 4.527 -0.420 0.000 0.298 804 F C 1.825 177.548 175.800 -0.127 0.000 1.104 804 F CA 1.349 59.153 58.000 -0.327 0.000 1.232 804 F CB -0.285 37.895 39.000 -1.368 0.000 0.987 804 F HN -0.094 nan 8.300 nan 0.000 0.475 805 L N -0.609 120.376 121.223 -0.396 0.000 2.012 805 L HA -0.289 3.800 4.340 -0.418 0.000 0.210 805 L C 2.876 179.678 176.870 -0.113 0.000 1.073 805 L CA 1.597 56.228 54.840 -0.349 0.000 0.748 805 L CB -1.169 40.828 42.059 -0.104 0.000 0.891 805 L HN 0.423 nan 8.230 nan 0.000 0.431 806 C N 0.036 119.363 119.300 0.045 0.000 2.446 806 C HA -0.159 4.050 4.460 -0.418 0.000 0.277 806 C C 2.939 178.043 174.990 0.191 0.000 1.275 806 C CA 0.700 59.855 59.018 0.229 0.000 1.727 806 C CB -0.472 27.434 27.740 0.276 0.000 2.010 806 C HN 0.433 nan 8.230 nan 0.000 0.486 807 M N 0.152 119.806 119.600 0.090 0.000 2.117 807 M HA -0.168 4.061 4.480 -0.418 0.000 0.262 807 M C 2.328 178.555 176.300 -0.121 0.000 1.065 807 M CA 2.009 57.324 55.300 0.024 0.000 1.114 807 M CB -0.568 32.097 32.600 0.107 0.000 1.361 807 M HN 0.392 nan 8.290 nan 0.000 0.408 808 K N 0.433 120.749 120.400 -0.141 0.000 2.057 808 K HA -0.135 3.934 4.320 -0.418 0.000 0.207 808 K C 1.904 178.523 176.600 0.032 0.000 1.049 808 K CA 1.474 57.652 56.287 -0.183 0.000 0.931 808 K CB -0.087 32.174 32.500 -0.399 0.000 0.714 808 K HN 0.280 nan 8.250 nan 0.000 0.440 809 A N 1.039 123.984 122.820 0.208 0.000 1.902 809 A HA -0.152 3.917 4.320 -0.418 0.000 0.217 809 A C 2.011 179.636 177.584 0.068 0.000 1.181 809 A CA 1.357 53.583 52.037 0.316 0.000 0.623 809 A CB -0.610 18.705 19.000 0.525 0.000 0.818 809 A HN 0.385 nan 8.150 nan 0.000 0.443 810 L N -0.886 120.452 121.223 0.192 0.000 2.141 810 L HA -0.053 4.036 4.340 -0.418 0.000 0.209 810 L C 2.099 178.997 176.870 0.047 0.000 1.094 810 L CA 1.519 56.480 54.840 0.201 0.000 0.763 810 L CB -0.620 41.601 42.059 0.270 0.000 0.908 810 L HN 0.322 nan 8.230 nan 0.000 0.437 811 L N -0.793 120.393 121.223 -0.062 0.000 2.131 811 L HA -0.168 3.921 4.340 -0.418 0.000 0.210 811 L C 2.262 179.076 176.870 -0.093 0.000 1.092 811 L CA 1.672 56.444 54.840 -0.115 0.000 0.759 811 L CB -0.864 41.049 42.059 -0.243 0.000 0.903 811 L HN 0.411 nan 8.230 nan 0.000 0.435 812 L N -1.192 119.908 121.223 -0.204 0.000 2.191 812 L HA -0.121 3.968 4.340 -0.418 0.000 0.212 812 L C 0.932 177.597 176.870 -0.342 0.000 1.103 812 L CA 1.642 56.279 54.840 -0.339 0.000 0.769 812 L CB -0.535 41.120 42.059 -0.673 0.000 0.908 812 L HN 0.208 nan 8.230 nan 0.000 0.438 813 F N -1.055 118.958 119.950 0.104 0.000 2.925 813 F HA 0.355 4.630 4.527 -0.419 0.000 0.302 813 F C 1.325 177.273 175.800 0.248 0.000 1.189 813 F CA -0.283 57.843 58.000 0.210 0.000 1.346 813 F CB -0.535 38.376 39.000 -0.149 0.000 0.954 813 F HN -0.076 nan 8.300 nan 0.000 0.506 814 S N 0.875 116.723 115.700 0.245 0.000 2.754 814 S HA 0.406 4.625 4.470 -0.418 0.000 0.247 814 S C -0.041 174.583 174.600 0.040 0.000 1.031 814 S CA -0.163 58.102 58.200 0.108 0.000 1.014 814 S CB 0.192 63.389 63.200 -0.005 0.000 0.918 814 S HN 0.358 nan 8.310 nan 0.000 0.519 815 I N 2.103 122.738 120.570 0.108 0.000 2.651 815 I HA 0.500 4.419 4.170 -0.418 0.000 0.287 815 I C -1.782 174.343 176.117 0.014 0.000 1.244 815 I CA -0.906 60.407 61.300 0.021 0.000 1.061 815 I CB 1.162 39.189 38.000 0.046 0.000 1.286 815 I HN 0.211 nan 8.210 nan 0.000 0.434 816 I N 4.329 124.831 120.570 -0.113 0.000 3.191 816 I HA 0.752 4.671 4.170 -0.418 0.000 0.313 816 I C -2.883 173.101 176.117 -0.222 0.000 1.193 816 I CA -2.728 58.464 61.300 -0.181 0.000 0.968 816 I CB 2.013 39.801 38.000 -0.353 0.000 1.262 816 I HN 0.209 nan 8.210 nan 0.000 0.456 817 P HA 0.065 nan 4.420 nan 0.000 0.271 817 P C 1.066 178.286 177.300 -0.134 0.000 1.216 817 P CA -0.401 62.591 63.100 -0.180 0.000 0.776 817 P CB 0.990 32.626 31.700 -0.106 0.000 0.881 818 V N -0.430 119.415 119.914 -0.115 0.000 2.720 818 V HA -0.167 3.702 4.120 -0.418 0.000 0.256 818 V C 1.098 177.150 176.094 -0.070 0.000 1.082 818 V CA 1.835 64.086 62.300 -0.081 0.000 1.101 818 V CB -1.086 30.698 31.823 -0.065 0.000 0.693 818 V HN 0.283 nan 8.190 nan 0.000 0.479 819 D N 1.100 121.457 120.400 -0.072 0.000 2.349 819 D HA 0.371 4.760 4.640 -0.418 0.000 0.224 819 D C 1.155 177.416 176.300 -0.066 0.000 1.029 819 D CA 1.299 55.263 54.000 -0.060 0.000 0.879 819 D CB 0.261 41.029 40.800 -0.053 0.000 0.906 819 D HN 0.905 nan 8.370 nan 0.000 0.528 820 G N -0.405 108.345 108.800 -0.083 0.000 2.699 820 G HA2 -0.183 3.526 3.960 -0.418 0.000 0.686 820 G HA3 -0.183 3.526 3.960 -0.418 0.000 0.686 820 G C -0.529 174.313 174.900 -0.097 0.000 1.301 820 G CA -0.754 44.288 45.100 -0.096 0.000 0.816 820 G HN 0.164 nan 8.290 nan 0.000 0.595 821 L N 0.863 122.014 121.223 -0.119 0.000 2.448 821 L HA 0.440 4.529 4.340 -0.418 0.000 0.258 821 L C 2.007 178.821 176.870 -0.095 0.000 1.104 821 L CA -1.221 53.560 54.840 -0.099 0.000 0.800 821 L CB 0.565 42.548 42.059 -0.127 0.000 1.241 821 L HN 0.599 nan 8.230 nan 0.000 0.472 822 K N 0.630 120.967 120.400 -0.105 0.000 2.020 822 K HA -0.176 3.893 4.320 -0.418 0.000 0.212 822 K C 0.522 177.025 176.600 -0.162 0.000 1.050 822 K CA 1.674 57.848 56.287 -0.188 0.000 0.929 822 K CB -0.457 31.814 32.500 -0.382 0.000 0.714 822 K HN 0.496 nan 8.250 nan 0.000 0.443 823 N N 0.700 119.344 118.700 -0.095 0.000 2.746 823 N HA 0.016 4.505 4.740 -0.418 0.000 0.250 823 N C 0.346 175.812 175.510 -0.074 0.000 1.146 823 N CA -0.106 52.869 53.050 -0.126 0.000 0.828 823 N CB 1.075 39.495 38.487 -0.111 0.000 1.158 823 N HN -0.126 nan 8.380 nan 0.000 0.519 824 Q N 2.129 121.879 119.800 -0.083 0.000 2.170 824 Q HA -0.089 4.000 4.340 -0.418 0.000 0.203 824 Q C 1.062 177.083 176.000 0.035 0.000 0.976 824 Q CA 1.792 57.589 55.803 -0.010 0.000 0.858 824 Q CB 0.224 28.938 28.738 -0.041 0.000 0.907 824 Q HN 0.532 nan 8.270 nan 0.000 0.433 825 K N -0.919 119.415 120.400 -0.111 0.000 2.057 825 K HA -0.118 3.951 4.320 -0.418 0.000 0.207 825 K C 1.731 178.333 176.600 0.004 0.000 1.049 825 K CA 1.310 57.529 56.287 -0.114 0.000 0.931 825 K CB -0.198 32.148 32.500 -0.256 0.000 0.714 825 K HN 0.199 nan 8.250 nan 0.000 0.440 826 F N 0.034 120.009 119.950 0.042 0.000 2.234 826 F HA -0.095 4.181 4.527 -0.419 0.000 0.299 826 F C 2.083 177.880 175.800 -0.005 0.000 1.087 826 F CA 0.353 58.358 58.000 0.009 0.000 1.340 826 F CB -0.824 38.180 39.000 0.008 0.000 1.031 826 F HN -0.024 nan 8.300 nan 0.000 0.500 827 F N 1.339 121.339 119.950 0.083 0.000 2.128 827 F HA -0.153 4.122 4.527 -0.419 0.000 0.295 827 F C 2.134 177.908 175.800 -0.043 0.000 1.100 827 F CA 1.590 59.584 58.000 -0.011 0.000 1.260 827 F CB -0.454 38.554 39.000 0.013 0.000 1.009 827 F HN -0.186 nan 8.300 nan 0.000 0.476 828 D N 0.386 120.863 120.400 0.127 0.000 2.123 828 D HA -0.222 4.167 4.640 -0.418 0.000 0.196 828 D C 2.065 178.302 176.300 -0.105 0.000 0.992 828 D CA 1.634 55.641 54.000 0.011 0.000 0.833 828 D CB -0.430 40.421 40.800 0.086 0.000 0.954 828 D HN 0.411 nan 8.370 nan 0.000 0.455 829 E N 0.489 120.657 120.200 -0.052 0.000 2.051 829 E HA -0.137 3.962 4.350 -0.418 0.000 0.192 829 E C 1.980 178.505 176.600 -0.124 0.000 0.991 829 E CA 0.521 56.894 56.400 -0.046 0.000 0.799 829 E CB -0.418 29.305 29.700 0.037 0.000 0.748 829 E HN 0.138 nan 8.360 nan 0.000 0.449 830 L N 0.874 121.962 121.223 -0.225 0.000 2.056 830 L HA -0.045 4.044 4.340 -0.418 0.000 0.207 830 L C 2.532 179.178 176.870 -0.374 0.000 1.078 830 L CA 1.952 56.602 54.840 -0.318 0.000 0.749 830 L CB -0.571 41.166 42.059 -0.537 0.000 0.901 830 L HN 0.116 nan 8.230 nan 0.000 0.433 831 R N -0.767 119.373 120.500 -0.600 0.000 2.073 831 R HA -0.221 3.868 4.340 -0.418 0.000 0.234 831 R C 2.391 178.634 176.300 -0.095 0.000 1.134 831 R CA 2.073 57.921 56.100 -0.420 0.000 0.952 831 R CB -0.423 29.554 30.300 -0.539 0.000 0.850 831 R HN 0.467 nan 8.270 nan 0.000 0.433 832 M N 0.751 120.291 119.600 -0.100 0.000 2.080 832 M HA -0.227 4.002 4.480 -0.418 0.000 0.260 832 M C 1.311 177.602 176.300 -0.016 0.000 1.068 832 M CA 2.226 57.512 55.300 -0.024 0.000 1.109 832 M CB -0.251 32.328 32.600 -0.035 0.000 1.342 832 M HN 0.289 nan 8.290 nan 0.000 0.405 833 N N -1.252 117.419 118.700 -0.048 0.000 2.166 833 N HA -0.183 4.306 4.740 -0.418 0.000 0.186 833 N C 1.381 176.782 175.510 -0.182 0.000 1.019 833 N CA 1.386 54.366 53.050 -0.117 0.000 0.856 833 N CB -0.205 38.198 38.487 -0.140 0.000 0.993 833 N HN 0.384 nan 8.380 nan 0.000 0.426 834 Y N 1.172 121.394 120.300 -0.130 0.000 2.314 834 Y HA 0.018 4.316 4.550 -0.419 0.000 0.293 834 Y C 1.995 177.901 175.900 0.011 0.000 1.129 834 Y CA 0.638 58.706 58.100 -0.054 0.000 1.201 834 Y CB -0.080 38.463 38.460 0.139 0.000 0.999 834 Y HN 0.077 nan 8.280 nan 0.000 0.541 835 I N -0.517 120.168 120.570 0.191 0.000 2.315 835 I HA -0.262 3.657 4.170 -0.418 0.000 0.248 835 I C 2.079 178.263 176.117 0.112 0.000 1.117 835 I CA 0.995 62.438 61.300 0.238 0.000 1.404 835 I CB -0.221 37.961 38.000 0.302 0.000 1.071 835 I HN 0.065 nan 8.210 nan 0.000 0.419 836 K N 0.707 121.101 120.400 -0.010 0.000 2.057 836 K HA -0.142 3.927 4.320 -0.418 0.000 0.207 836 K C 1.921 178.441 176.600 -0.133 0.000 1.049 836 K CA 1.174 57.410 56.287 -0.084 0.000 0.931 836 K CB -0.383 32.043 32.500 -0.124 0.000 0.714 836 K HN 0.287 nan 8.250 nan 0.000 0.440 837 E N 0.926 120.970 120.200 -0.259 0.000 2.110 837 E HA -0.147 3.952 4.350 -0.418 0.000 0.193 837 E C 2.044 178.596 176.600 -0.081 0.000 0.988 837 E CA 0.521 56.706 56.400 -0.359 0.000 0.804 837 E CB -0.330 28.762 29.700 -1.013 0.000 0.745 837 E HN 0.100 nan 8.360 nan 0.000 0.458 838 L N 1.791 123.036 121.223 0.037 0.000 2.046 838 L HA -0.161 3.928 4.340 -0.418 0.000 0.208 838 L C 1.748 178.704 176.870 0.142 0.000 1.077 838 L CA 1.805 56.732 54.840 0.144 0.000 0.747 838 L CB -0.532 41.655 42.059 0.214 0.000 0.896 838 L HN -0.062 nan 8.230 nan 0.000 0.432 839 D N -0.395 120.065 120.400 0.100 0.000 2.106 839 D HA -0.211 4.178 4.640 -0.418 0.000 0.191 839 D C 2.302 178.613 176.300 0.018 0.000 0.997 839 D CA 1.429 55.444 54.000 0.026 0.000 0.834 839 D CB -0.011 40.739 40.800 -0.084 0.000 0.956 839 D HN 0.352 nan 8.370 nan 0.000 0.448 840 R N 0.169 120.664 120.500 -0.008 0.000 2.083 840 R HA -0.101 3.988 4.340 -0.418 0.000 0.237 840 R C 2.658 178.979 176.300 0.034 0.000 1.137 840 R CA 0.854 56.952 56.100 -0.004 0.000 0.951 840 R CB -0.419 29.862 30.300 -0.031 0.000 0.851 840 R HN 0.300 nan 8.270 nan 0.000 0.434 841 I N 0.712 121.319 120.570 0.061 0.000 2.286 841 I HA -0.282 3.637 4.170 -0.418 0.000 0.248 841 I C 2.288 178.457 176.117 0.088 0.000 1.115 841 I CA 1.348 62.700 61.300 0.088 0.000 1.392 841 I CB -0.215 37.857 38.000 0.120 0.000 1.065 841 I HN 0.159 nan 8.210 nan 0.000 0.418 842 I N 0.403 121.031 120.570 0.096 0.000 2.286 842 I HA -0.142 3.777 4.170 -0.418 0.000 0.245 842 I C 1.811 177.971 176.117 0.073 0.000 1.104 842 I CA 0.297 61.658 61.300 0.101 0.000 1.397 842 I CB -0.406 37.678 38.000 0.139 0.000 1.072 842 I HN 0.129 nan 8.210 nan 0.000 0.417 851 S N -0.357 115.365 115.700 0.037 0.000 2.414 851 S HA -0.029 4.190 4.470 -0.418 0.000 0.227 851 S C 2.090 176.733 174.600 0.071 0.000 1.022 851 S CA 1.069 59.300 58.200 0.051 0.000 0.958 851 S CB -0.848 62.380 63.200 0.046 0.000 0.797 851 S HN 0.622 nan 8.310 nan 0.000 0.493 852 C N 1.642 120.980 119.300 0.062 0.000 2.432 852 C HA -0.010 4.199 4.460 -0.418 0.000 0.277 852 C C 3.331 178.390 174.990 0.116 0.000 1.249 852 C CA 1.138 60.202 59.018 0.077 0.000 1.725 852 C CB -1.527 26.235 27.740 0.037 0.000 2.028 852 C HN 0.738 nan 8.230 nan 0.000 0.477 853 S N 0.088 115.844 115.700 0.092 0.000 2.353 853 S HA -0.224 3.995 4.470 -0.418 0.000 0.222 853 S C 2.190 176.907 174.600 0.194 0.000 1.035 853 S CA 1.674 59.950 58.200 0.128 0.000 1.025 853 S CB -0.427 62.816 63.200 0.072 0.000 0.902 853 S HN 0.638 nan 8.310 nan 0.000 0.440 854 R N 0.037 120.619 120.500 0.135 0.000 2.096 854 R HA -0.052 4.037 4.340 -0.418 0.000 0.235 854 R C 2.533 178.954 176.300 0.202 0.000 1.127 854 R CA 1.425 57.612 56.100 0.146 0.000 0.968 854 R CB -0.232 30.116 30.300 0.080 0.000 0.861 854 R HN 0.234 nan 8.270 nan 0.000 0.440 855 R N 0.060 120.663 120.500 0.172 0.000 2.066 855 R HA -0.132 3.957 4.340 -0.418 0.000 0.232 855 R C 1.897 178.299 176.300 0.170 0.000 1.131 855 R CA 1.672 57.866 56.100 0.155 0.000 0.955 855 R CB -1.019 29.364 30.300 0.138 0.000 0.851 855 R HN 0.268 nan 8.270 nan 0.000 0.432 856 F N -0.087 119.904 119.950 0.067 0.000 2.171 856 F HA -0.190 4.088 4.527 -0.416 0.000 0.300 856 F C 1.893 177.716 175.800 0.039 0.000 1.090 856 F CA 1.597 59.611 58.000 0.023 0.000 1.293 856 F CB -0.582 38.428 39.000 0.018 0.000 1.013 856 F HN 0.176 nan 8.300 nan 0.000 0.486 857 Y N 1.603 121.954 120.300 0.086 0.000 2.114 857 Y HA -0.300 3.994 4.550 -0.427 0.000 0.284 857 Y C 2.660 178.513 175.900 -0.077 0.000 1.143 857 Y CA 2.405 60.533 58.100 0.046 0.000 1.135 857 Y CB -0.836 37.684 38.460 0.101 0.000 0.980 857 Y HN 0.358 nan 8.280 nan 0.000 0.499 858 Q N -0.367 119.430 119.800 -0.005 0.000 2.172 858 Q HA -0.125 3.964 4.340 -0.418 0.000 0.200 858 Q C 2.085 177.975 176.000 -0.182 0.000 0.964 858 Q CA 1.735 57.467 55.803 -0.117 0.000 0.855 858 Q CB -0.559 28.212 28.738 0.053 0.000 0.918 858 Q HN 0.527 nan 8.270 nan 0.000 0.444 859 L N 1.669 122.781 121.223 -0.184 0.000 2.109 859 L HA -0.102 3.987 4.340 -0.418 0.000 0.207 859 L C 2.771 179.438 176.870 -0.338 0.000 1.086 859 L CA 1.752 56.474 54.840 -0.197 0.000 0.760 859 L CB -0.859 41.103 42.059 -0.161 0.000 0.910 859 L HN 0.445 nan 8.230 nan 0.000 0.437 860 T N -3.476 110.726 114.554 -0.586 0.000 2.904 860 T HA -0.112 3.987 4.350 -0.418 0.000 0.267 860 T C 1.954 176.501 174.700 -0.256 0.000 1.059 860 T CA 0.484 62.167 62.100 -0.696 0.000 1.137 860 T CB -0.080 68.085 68.868 -1.172 0.000 0.879 860 T HN 0.049 nan 8.240 nan 0.000 0.467 861 K N 0.754 120.935 120.400 -0.366 0.000 2.057 861 K HA 0.105 4.174 4.320 -0.418 0.000 0.206 861 K C 2.234 178.735 176.600 -0.164 0.000 1.050 861 K CA 0.776 56.837 56.287 -0.375 0.000 0.935 861 K CB -0.795 31.343 32.500 -0.603 0.000 0.715 861 K HN 0.333 nan 8.250 nan 0.000 0.439 862 L N 1.455 122.590 121.223 -0.146 0.000 2.017 862 L HA -0.133 3.956 4.340 -0.418 0.000 0.208 862 L C 2.175 179.031 176.870 -0.023 0.000 1.073 862 L CA 1.436 56.235 54.840 -0.069 0.000 0.745 862 L CB -0.577 41.445 42.059 -0.061 0.000 0.894 862 L HN 0.079 nan 8.230 nan 0.000 0.432 863 L N -0.594 120.600 121.223 -0.048 0.000 2.042 863 L HA -0.262 3.827 4.340 -0.418 0.000 0.210 863 L C 2.260 179.154 176.870 0.039 0.000 1.076 863 L CA 1.499 56.309 54.840 -0.051 0.000 0.749 863 L CB -0.813 41.241 42.059 -0.008 0.000 0.893 863 L HN 0.321 nan 8.230 nan 0.000 0.432 864 D N -0.566 119.915 120.400 0.136 0.000 2.144 864 D HA -0.164 4.225 4.640 -0.418 0.000 0.199 864 D C 2.363 178.786 176.300 0.204 0.000 0.984 864 D CA 1.635 55.788 54.000 0.255 0.000 0.834 864 D CB -0.136 40.879 40.800 0.357 0.000 0.955 864 D HN 0.348 nan 8.370 nan 0.000 0.465 865 S N -0.192 115.565 115.700 0.095 0.000 2.469 865 S HA -0.098 4.121 4.470 -0.418 0.000 0.238 865 S C 2.080 176.720 174.600 0.066 0.000 0.998 865 S CA 0.606 58.844 58.200 0.064 0.000 0.957 865 S CB -0.395 62.814 63.200 0.015 0.000 0.764 865 S HN 0.080 nan 8.310 nan 0.000 0.514 866 V N 1.672 121.622 119.914 0.060 0.000 2.427 866 V HA -0.126 3.743 4.120 -0.418 0.000 0.248 866 V C 2.976 179.089 176.094 0.031 0.000 1.051 866 V CA 1.648 63.978 62.300 0.050 0.000 1.048 866 V CB -0.776 31.054 31.823 0.012 0.000 0.666 866 V HN 0.452 nan 8.190 nan 0.000 0.456 867 Q N -0.330 119.494 119.800 0.040 0.000 2.061 867 Q HA -0.174 3.915 4.340 -0.418 0.000 0.204 867 Q C 0.357 176.416 176.000 0.097 0.000 0.984 867 Q CA 2.126 57.951 55.803 0.037 0.000 0.846 867 Q CB -2.029 26.670 28.738 -0.064 0.000 0.902 867 Q HN 0.515 nan 8.270 nan 0.000 0.421 868 P HA -0.076 nan 4.420 nan 0.000 0.217 868 P C 1.423 178.751 177.300 0.046 0.000 1.150 868 P CA 0.967 64.127 63.100 0.101 0.000 0.832 868 P CB -0.125 31.622 31.700 0.078 0.000 0.787 869 I N -0.548 120.035 120.570 0.022 0.000 2.202 869 I HA -0.236 3.683 4.170 -0.418 0.000 0.242 869 I C 2.327 178.412 176.117 -0.055 0.000 1.091 869 I CA 1.483 62.777 61.300 -0.011 0.000 1.368 869 I CB -0.909 37.085 38.000 -0.009 0.000 1.058 869 I HN -0.092 nan 8.210 nan 0.000 0.410 870 A N 0.792 123.560 122.820 -0.086 0.000 1.933 870 A HA -0.252 3.817 4.320 -0.418 0.000 0.218 870 A C 2.435 179.847 177.584 -0.287 0.000 1.175 870 A CA 1.843 53.731 52.037 -0.247 0.000 0.628 870 A CB -0.667 18.203 19.000 -0.216 0.000 0.814 870 A HN 0.374 nan 8.150 nan 0.000 0.444 871 R N -0.525 119.960 120.500 -0.026 0.000 2.075 871 R HA -0.133 3.956 4.340 -0.418 0.000 0.232 871 R C 1.923 178.291 176.300 0.112 0.000 1.126 871 R CA 1.517 57.691 56.100 0.124 0.000 0.963 871 R CB -0.195 30.183 30.300 0.131 0.000 0.858 871 R HN 0.422 nan 8.270 nan 0.000 0.435 872 E N 0.802 121.040 120.200 0.064 0.000 2.085 872 E HA -0.201 3.898 4.350 -0.418 0.000 0.194 872 E C 2.067 178.742 176.600 0.124 0.000 0.994 872 E CA 1.181 57.634 56.400 0.089 0.000 0.801 872 E CB -0.199 29.530 29.700 0.049 0.000 0.743 872 E HN 0.428 nan 8.360 nan 0.000 0.453 873 L N -0.390 120.855 121.223 0.036 0.000 2.156 873 L HA -0.140 3.949 4.340 -0.418 0.000 0.208 873 L C 2.373 179.354 176.870 0.185 0.000 1.095 873 L CA 0.943 55.815 54.840 0.054 0.000 0.770 873 L CB -0.432 41.562 42.059 -0.108 0.000 0.914 873 L HN 0.227 nan 8.230 nan 0.000 0.439 874 H N -0.650 118.508 119.070 0.147 0.000 2.321 874 H HA -0.179 4.127 4.556 -0.417 0.000 0.300 874 H C 2.397 177.864 175.328 0.232 0.000 1.087 874 H CA 1.299 57.455 56.048 0.180 0.000 1.319 874 H CB 0.182 30.019 29.762 0.125 0.000 1.379 874 H HN 0.363 nan 8.280 nan 0.000 0.501 875 Q N -0.238 119.761 119.800 0.331 0.000 2.084 875 Q HA -0.176 3.913 4.340 -0.418 0.000 0.202 875 Q C 2.030 178.236 176.000 0.343 0.000 0.978 875 Q CA 1.472 57.443 55.803 0.280 0.000 0.844 875 Q CB -0.134 28.726 28.738 0.203 0.000 0.898 875 Q HN 0.411 nan 8.270 nan 0.000 0.426 876 F N 0.761 120.829 119.950 0.198 0.000 2.102 876 F HA -0.224 4.053 4.527 -0.416 0.000 0.298 876 F C 2.546 178.479 175.800 0.222 0.000 1.105 876 F CA 1.790 59.900 58.000 0.184 0.000 1.239 876 F CB -0.428 38.652 39.000 0.133 0.000 0.991 876 F HN -0.058 nan 8.300 nan 0.000 0.474 877 T N -0.300 114.523 114.554 0.448 0.000 2.867 877 T HA -0.211 3.888 4.350 -0.418 0.000 0.268 877 T C 1.802 176.667 174.700 0.275 0.000 1.057 877 T CA 1.475 63.816 62.100 0.402 0.000 1.136 877 T CB -0.701 68.451 68.868 0.474 0.000 0.874 877 T HN 0.360 nan 8.240 nan 0.000 0.466 878 F N 2.027 122.062 119.950 0.142 0.000 2.084 878 F HA -0.046 4.229 4.527 -0.419 0.000 0.296 878 F C 2.012 177.798 175.800 -0.024 0.000 1.111 878 F CA 1.741 59.772 58.000 0.052 0.000 1.224 878 F CB -0.376 38.665 39.000 0.069 0.000 0.991 878 F HN 0.113 nan 8.300 nan 0.000 0.471 879 D N 0.535 120.964 120.400 0.049 0.000 2.144 879 D HA -0.171 4.218 4.640 -0.418 0.000 0.199 879 D C 2.234 178.404 176.300 -0.215 0.000 0.984 879 D CA 1.251 55.189 54.000 -0.104 0.000 0.834 879 D CB -0.611 40.186 40.800 -0.005 0.000 0.955 879 D HN 0.321 nan 8.370 nan 0.000 0.465 880 L N 0.625 121.728 121.223 -0.200 0.000 2.046 880 L HA -0.092 3.997 4.340 -0.418 0.000 0.208 880 L C 2.075 178.896 176.870 -0.082 0.000 1.077 880 L CA 1.203 55.988 54.840 -0.092 0.000 0.747 880 L CB -0.658 41.406 42.059 0.009 0.000 0.896 880 L HN -0.000 nan 8.230 nan 0.000 0.432 881 L N -0.744 120.256 121.223 -0.371 0.000 2.056 881 L HA -0.158 3.931 4.340 -0.418 0.000 0.207 881 L C 2.313 178.902 176.870 -0.468 0.000 1.078 881 L CA 1.659 55.983 54.840 -0.860 0.000 0.749 881 L CB -0.626 40.834 42.059 -0.999 0.000 0.901 881 L HN 0.209 nan 8.230 nan 0.000 0.433 882 I N 0.630 120.927 120.570 -0.456 0.000 2.335 882 I HA -0.260 3.659 4.170 -0.418 0.000 0.251 882 I C 2.128 178.175 176.117 -0.116 0.000 1.129 882 I CA 1.782 62.904 61.300 -0.297 0.000 1.402 882 I CB -1.264 36.502 38.000 -0.391 0.000 1.069 882 I HN 0.564 nan 8.210 nan 0.000 0.424 883 K N 0.423 120.687 120.400 -0.226 0.000 2.373 883 K HA 0.148 4.217 4.320 -0.418 0.000 0.202 883 K C 1.655 178.000 176.600 -0.424 0.000 1.025 883 K CA 0.525 56.577 56.287 -0.391 0.000 1.115 883 K CB 0.006 32.369 32.500 -0.228 0.000 0.858 883 K HN 0.145 nan 8.250 nan 0.000 0.525 884 S N 2.103 117.697 115.700 -0.177 0.000 2.392 884 S HA -0.294 3.925 4.470 -0.418 0.000 0.232 884 S C 1.914 176.514 174.600 0.000 0.000 1.041 884 S CA 1.666 59.891 58.200 0.041 0.000 1.026 884 S CB -1.024 62.316 63.200 0.234 0.000 0.845 884 S HN 0.797 nan 8.310 nan 0.000 0.465 885 H N 0.324 119.418 119.070 0.039 0.000 2.457 885 H HA 0.241 4.546 4.556 -0.418 0.000 0.294 885 H C 1.930 177.279 175.328 0.037 0.000 1.064 885 H CA 1.215 57.283 56.048 0.033 0.000 1.330 885 H CB -0.465 29.300 29.762 0.005 0.000 1.395 885 H HN 0.384 nan 8.280 nan 0.000 0.541 886 M N 0.899 120.303 119.600 -0.326 0.000 2.435 886 M HA 0.038 4.267 4.480 -0.418 0.000 0.265 886 M C 1.275 177.546 176.300 -0.047 0.000 1.104 886 M CA 0.690 55.902 55.300 -0.146 0.000 1.140 886 M CB 0.738 33.206 32.600 -0.220 0.000 1.372 886 M HN 0.408 nan 8.290 nan 0.000 0.456 887 V N -4.530 115.377 119.914 -0.012 0.000 3.483 887 V HA 0.307 4.176 4.120 -0.418 0.000 0.301 887 V C 0.507 176.689 176.094 0.147 0.000 1.389 887 V CA -0.208 62.155 62.300 0.105 0.000 1.101 887 V CB -0.217 31.753 31.823 0.246 0.000 0.971 887 V HN 0.416 nan 8.190 nan 0.000 0.434 888 S N -0.697 115.058 115.700 0.093 0.000 3.698 888 S HA -0.128 4.091 4.470 -0.418 0.000 0.338 888 S C 0.133 174.776 174.600 0.071 0.000 1.089 888 S CA 0.718 58.969 58.200 0.085 0.000 0.991 888 S CB -1.951 61.297 63.200 0.080 0.000 0.909 888 S HN 0.747 nan 8.310 nan 0.000 0.485 889 V N 2.170 122.134 119.914 0.083 0.000 2.370 889 V HA 0.340 4.208 4.120 -0.418 0.000 0.283 889 V C 0.268 176.410 176.094 0.079 0.000 1.023 889 V CA -0.791 61.520 62.300 0.019 0.000 0.857 889 V CB 1.575 33.393 31.823 -0.009 0.000 0.985 889 V HN 0.298 nan 8.190 nan 0.000 0.443 890 D N 4.141 124.532 120.400 -0.014 0.000 2.256 890 D HA 0.421 4.809 4.640 -0.418 0.000 0.250 890 D C -0.749 175.514 176.300 -0.062 0.000 1.093 890 D CA 0.138 54.163 54.000 0.041 0.000 0.882 890 D CB 1.652 42.461 40.800 0.014 0.000 1.185 890 D HN 0.268 nan 8.370 nan 0.000 0.437 891 F N 1.871 121.830 119.950 0.015 0.000 2.449 891 F HA 0.312 4.588 4.527 -0.419 0.000 0.342 891 F C -1.754 174.056 175.800 0.017 0.000 1.127 891 F CA -1.901 56.113 58.000 0.023 0.000 0.975 891 F CB 1.502 40.517 39.000 0.025 0.000 1.146 891 F HN 0.013 nan 8.300 nan 0.000 0.444 892 P HA 0.064 nan 4.420 nan 0.000 0.271 892 P C 0.689 178.043 177.300 0.090 0.000 1.233 892 P CA -0.134 63.018 63.100 0.086 0.000 0.789 892 P CB 0.839 32.569 31.700 0.050 0.000 0.951 893 E N 1.255 121.483 120.200 0.046 0.000 2.037 893 E HA -0.263 3.836 4.350 -0.418 0.000 0.214 893 E C 1.736 178.337 176.600 0.003 0.000 1.041 893 E CA 2.229 58.643 56.400 0.023 0.000 0.872 893 E CB -0.691 29.012 29.700 0.006 0.000 0.785 893 E HN 0.392 nan 8.360 nan 0.000 0.476 894 M N -0.702 118.882 119.600 -0.026 0.000 2.149 894 M HA -0.193 4.036 4.480 -0.418 0.000 0.261 894 M C 2.416 178.649 176.300 -0.112 0.000 1.064 894 M CA 1.504 56.757 55.300 -0.078 0.000 1.102 894 M CB -0.320 32.212 32.600 -0.113 0.000 1.369 894 M HN 0.274 nan 8.290 nan 0.000 0.408 895 M N -0.181 119.381 119.600 -0.063 0.000 2.086 895 M HA -0.147 4.082 4.480 -0.418 0.000 0.261 895 M C 2.553 178.895 176.300 0.070 0.000 1.067 895 M CA 1.823 57.109 55.300 -0.024 0.000 1.116 895 M CB -0.955 31.756 32.600 0.185 0.000 1.348 895 M HN 0.367 nan 8.290 nan 0.000 0.407 896 A N 0.206 123.087 122.820 0.101 0.000 1.908 896 A HA -0.227 3.842 4.320 -0.418 0.000 0.218 896 A C 2.053 179.624 177.584 -0.022 0.000 1.181 896 A CA 2.117 54.161 52.037 0.012 0.000 0.627 896 A CB -0.839 18.168 19.000 0.012 0.000 0.818 896 A HN 0.630 nan 8.150 nan 0.000 0.445 897 E N -0.142 120.046 120.200 -0.021 0.000 2.028 897 E HA -0.161 3.938 4.350 -0.418 0.000 0.191 897 E C 1.941 178.528 176.600 -0.022 0.000 0.988 897 E CA 1.295 57.680 56.400 -0.026 0.000 0.799 897 E CB -0.258 29.421 29.700 -0.036 0.000 0.755 897 E HN 0.629 nan 8.360 nan 0.000 0.447 898 I N 1.051 121.585 120.570 -0.061 0.000 2.208 898 I HA -0.285 3.634 4.170 -0.418 0.000 0.245 898 I C 2.446 178.594 176.117 0.051 0.000 1.097 898 I CA 1.070 62.335 61.300 -0.058 0.000 1.363 898 I CB -0.225 37.635 38.000 -0.234 0.000 1.051 898 I HN 0.247 nan 8.210 nan 0.000 0.413 899 I N 0.384 121.007 120.570 0.090 0.000 2.493 899 I HA -0.224 3.695 4.170 -0.418 0.000 0.254 899 I C 2.479 178.706 176.117 0.183 0.000 1.160 899 I CA 1.521 62.941 61.300 0.199 0.000 1.445 899 I CB -0.266 37.863 38.000 0.214 0.000 1.086 899 I HN 0.315 nan 8.210 nan 0.000 0.433 900 S N -0.926 114.829 115.700 0.093 0.000 2.503 900 S HA 0.098 4.317 4.470 -0.418 0.000 0.215 900 S C 1.596 176.254 174.600 0.098 0.000 1.003 900 S CA 0.023 58.285 58.200 0.103 0.000 0.910 900 S CB 0.189 63.396 63.200 0.012 0.000 0.790 900 S HN 0.183 nan 8.310 nan 0.000 0.514 901 V N 0.878 120.834 119.914 0.070 0.000 2.922 901 V HA 0.142 4.011 4.120 -0.418 0.000 0.242 901 V C 2.459 178.599 176.094 0.077 0.000 1.094 901 V CA 0.733 63.068 62.300 0.058 0.000 1.106 901 V CB 0.039 31.881 31.823 0.031 0.000 0.799 901 V HN 0.344 nan 8.190 nan 0.000 0.474 902 Q N -0.436 119.423 119.800 0.098 0.000 2.387 902 Q HA 0.123 4.212 4.340 -0.418 0.000 0.208 902 Q C 2.330 178.404 176.000 0.123 0.000 0.935 902 Q CA 0.938 56.839 55.803 0.162 0.000 0.891 902 Q CB -0.420 28.430 28.738 0.187 0.000 1.007 902 Q HN 0.444 nan 8.270 nan 0.000 0.548 903 V N 2.466 122.439 119.914 0.099 0.000 2.380 903 V HA -0.199 3.670 4.120 -0.418 0.000 0.251 903 V C -0.780 175.258 176.094 -0.093 0.000 1.063 903 V CA 2.061 64.349 62.300 -0.020 0.000 1.055 903 V CB -1.664 30.217 31.823 0.097 0.000 0.657 903 V HN 0.203 nan 8.190 nan 0.000 0.455 904 P HA -0.114 nan 4.420 nan 0.000 0.222 904 P C 1.509 178.730 177.300 -0.132 0.000 1.147 904 P CA 1.171 64.178 63.100 -0.155 0.000 0.790 904 P CB -0.055 31.608 31.700 -0.062 0.000 0.780 905 K N -0.742 119.606 120.400 -0.087 0.000 2.148 905 K HA -0.055 4.014 4.320 -0.418 0.000 0.204 905 K C 1.920 178.418 176.600 -0.170 0.000 1.050 905 K CA 1.115 57.337 56.287 -0.108 0.000 0.942 905 K CB -0.420 32.030 32.500 -0.084 0.000 0.724 905 K HN 0.213 nan 8.250 nan 0.000 0.446 906 I N 0.913 121.363 120.570 -0.200 0.000 2.277 906 I HA -0.227 3.692 4.170 -0.418 0.000 0.243 906 I C 2.068 178.097 176.117 -0.146 0.000 1.094 906 I CA 1.016 62.193 61.300 -0.205 0.000 1.393 906 I CB -0.197 37.647 38.000 -0.261 0.000 1.078 906 I HN 0.069 nan 8.210 nan 0.000 0.417 907 L N 0.548 121.671 121.223 -0.168 0.000 2.201 907 L HA -0.137 3.952 4.340 -0.418 0.000 0.212 907 L C 2.472 179.259 176.870 -0.138 0.000 1.105 907 L CA 1.359 56.107 54.840 -0.154 0.000 0.775 907 L CB -0.573 41.328 42.059 -0.262 0.000 0.913 907 L HN 0.363 nan 8.230 nan 0.000 0.440 908 S N -1.154 114.463 115.700 -0.139 0.000 2.593 908 S HA 0.187 4.406 4.470 -0.418 0.000 0.217 908 S C 1.506 176.058 174.600 -0.080 0.000 0.966 908 S CA 0.346 58.483 58.200 -0.105 0.000 0.914 908 S CB 0.571 63.712 63.200 -0.099 0.000 0.776 908 S HN 0.516 nan 8.310 nan 0.000 0.523 909 G N 1.539 110.288 108.800 -0.085 0.000 2.157 909 G HA2 -0.271 3.438 3.960 -0.418 0.000 0.239 909 G HA3 -0.271 3.438 3.960 -0.418 0.000 0.239 909 G C 0.764 175.614 174.900 -0.084 0.000 0.982 909 G CA 0.409 45.467 45.100 -0.070 0.000 0.650 909 G HN 0.524 nan 8.290 nan 0.000 0.527 910 K N -0.750 119.588 120.400 -0.104 0.000 2.167 910 K HA 0.276 4.345 4.320 -0.418 0.000 0.203 910 K C 0.776 177.280 176.600 -0.160 0.000 1.052 910 K CA 1.153 57.373 56.287 -0.111 0.000 0.956 910 K CB 0.418 32.857 32.500 -0.101 0.000 0.735 910 K HN 0.302 nan 8.250 nan 0.000 0.451 911 V N 2.166 121.947 119.914 -0.221 0.000 2.448 911 V HA 0.241 4.110 4.120 -0.418 0.000 0.295 911 V C -0.650 175.308 176.094 -0.227 0.000 1.025 911 V CA -0.784 61.320 62.300 -0.327 0.000 0.859 911 V CB 1.625 33.060 31.823 -0.646 0.000 0.988 911 V HN 0.086 nan 8.190 nan 0.000 0.431 912 K N 5.861 126.155 120.400 -0.178 0.000 2.426 912 K HA 0.582 4.651 4.320 -0.418 0.000 0.251 912 K C -2.820 173.710 176.600 -0.116 0.000 0.941 912 K CA -1.850 54.374 56.287 -0.105 0.000 0.808 912 K CB 2.887 35.358 32.500 -0.048 0.000 1.265 912 K HN 0.365 nan 8.250 nan 0.000 0.432 913 P HA 0.166 nan 4.420 nan 0.000 0.274 913 P C -0.599 176.522 177.300 -0.298 0.000 1.231 913 P CA -0.128 62.818 63.100 -0.256 0.000 0.790 913 P CB 0.695 32.138 31.700 -0.428 0.000 0.951 914 I N 2.482 122.887 120.570 -0.275 0.000 2.297 914 I HA 0.200 4.119 4.170 -0.418 0.000 0.291 914 I C 0.102 176.021 176.117 -0.329 0.000 1.033 914 I CA -0.623 60.550 61.300 -0.212 0.000 1.253 914 I CB 0.019 37.941 38.000 -0.129 0.000 1.396 914 I HN 0.256 nan 8.210 nan 0.000 0.476 915 Y N 5.118 125.360 120.300 -0.097 0.000 2.334 915 Y HA 0.255 4.553 4.550 -0.420 0.000 0.328 915 Y C 0.647 176.475 175.900 -0.120 0.000 1.130 915 Y CA -0.223 57.844 58.100 -0.055 0.000 1.163 915 Y CB 0.964 39.438 38.460 0.022 0.000 1.207 915 Y HN 0.416 nan 8.280 nan 0.000 0.471 916 F N -0.178 119.881 119.950 0.182 0.000 2.149 916 F HA -0.028 4.248 4.527 -0.417 0.000 0.294 916 F C 0.735 176.447 175.800 -0.147 0.000 1.095 916 F CA 0.989 58.985 58.000 -0.006 0.000 1.276 916 F CB -0.135 38.828 39.000 -0.062 0.000 1.023 916 F HN 0.498 nan 8.300 nan 0.000 0.480 917 H N -1.830 117.402 119.070 0.269 0.000 2.567 917 H HA 0.363 4.671 4.556 -0.412 0.000 0.345 917 H C -0.089 175.280 175.328 0.068 0.000 1.169 917 H CA -1.028 55.107 56.048 0.145 0.000 1.227 917 H CB 0.617 30.428 29.762 0.081 0.000 1.607 917 H HN -0.267 nan 8.280 nan 0.000 0.534 918 T N 3.522 118.162 114.554 0.144 0.000 2.814 918 T HA 0.087 4.186 4.350 -0.418 0.000 0.297 918 T C 0.353 175.027 174.700 -0.044 0.000 0.956 918 T CA -0.779 61.340 62.100 0.032 0.000 1.123 918 T CB 0.410 69.301 68.868 0.038 0.000 0.902 918 T HN 0.345 nan 8.240 nan 0.000 0.528 919 Q N 0.000 119.688 119.800 -0.187 0.000 2.315 919 Q HA 0.000 4.089 4.340 -0.418 0.000 0.214 919 Q CA 0.000 55.658 55.803 -0.242 0.000 1.022 919 Q CB 0.000 28.448 28.738 -0.483 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481