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 2qpy_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 IIACKRKNPT SCSRRFYQLT KLLDSVQPIA DATA SEQUENCE RELHQFTFDL LIKSHMVSVD FPEMMAEIIS VQVPKILSGK VKPIYFHT 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 0.000 177.346 177.300 0.076 0.000 1.155 671 P CA 0.000 63.142 63.100 0.070 0.000 0.800 671 P CB 0.000 31.727 31.700 0.045 0.000 0.726 672 I N 0.185 120.805 120.570 0.083 0.000 2.480 672 I HA -0.016 3.886 4.170 -0.446 0.000 0.251 672 I C 2.352 178.523 176.117 0.091 0.000 1.124 672 I CA 0.678 62.021 61.300 0.072 0.000 1.444 672 I CB -0.936 37.101 38.000 0.061 0.000 1.098 672 I HN -0.056 nan 8.210 nan 0.000 0.428 673 F N 1.710 121.650 119.950 -0.016 0.000 2.069 673 F HA -0.274 3.985 4.527 -0.448 0.000 0.298 673 F C 2.337 178.140 175.800 0.006 0.000 1.113 673 F CA 1.610 59.594 58.000 -0.026 0.000 1.214 673 F CB -0.446 38.519 39.000 -0.060 0.000 0.978 673 F HN -0.023 nan 8.300 nan 0.000 0.474 674 L N 1.025 122.289 121.223 0.069 0.000 2.127 674 L HA -0.236 3.836 4.340 -0.446 0.000 0.211 674 L C 2.080 178.913 176.870 -0.062 0.000 1.089 674 L CA 1.600 56.433 54.840 -0.011 0.000 0.757 674 L CB -1.226 40.890 42.059 0.096 0.000 0.899 674 L HN 0.174 nan 8.230 nan 0.000 0.434 675 N N -0.961 117.718 118.700 -0.034 0.000 2.244 675 N HA -0.120 4.352 4.740 -0.446 0.000 0.183 675 N C 1.829 177.305 175.510 -0.057 0.000 1.016 675 N CA 1.518 54.553 53.050 -0.025 0.000 0.866 675 N CB -0.094 38.392 38.487 -0.001 0.000 0.980 675 N HN 0.246 nan 8.380 nan 0.000 0.430 676 V N 2.048 121.889 119.914 -0.121 0.000 2.244 676 V HA -0.158 3.694 4.120 -0.446 0.000 0.244 676 V C 2.498 178.512 176.094 -0.133 0.000 1.042 676 V CA 1.144 63.362 62.300 -0.136 0.000 1.006 676 V CB -0.674 31.032 31.823 -0.195 0.000 0.641 676 V HN 0.219 nan 8.190 nan 0.000 0.446 677 L N -0.249 120.830 121.223 -0.240 0.000 2.129 677 L HA -0.259 3.813 4.340 -0.446 0.000 0.212 677 L C 2.541 179.420 176.870 0.015 0.000 1.087 677 L CA 1.917 56.692 54.840 -0.108 0.000 0.757 677 L CB -0.620 41.333 42.059 -0.175 0.000 0.896 677 L HN 0.447 nan 8.230 nan 0.000 0.434 678 E N -0.232 119.961 120.200 -0.011 0.000 2.158 678 E HA -0.114 3.968 4.350 -0.446 0.000 0.191 678 E C 2.233 178.858 176.600 0.042 0.000 0.982 678 E CA 0.883 57.301 56.400 0.030 0.000 0.823 678 E CB 0.057 29.771 29.700 0.023 0.000 0.766 678 E HN 0.459 nan 8.360 nan 0.000 0.468 679 A N 0.893 123.729 122.820 0.026 0.000 1.970 679 A HA -0.051 4.001 4.320 -0.446 0.000 0.216 679 A C 2.051 179.672 177.584 0.062 0.000 1.170 679 A CA 0.761 52.819 52.037 0.035 0.000 0.645 679 A CB -0.482 18.527 19.000 0.016 0.000 0.816 679 A HN 0.412 nan 8.150 nan 0.000 0.447 680 I N -2.801 117.818 120.570 0.082 0.000 3.793 680 I HA 0.219 4.122 4.170 -0.446 0.000 0.315 680 I C 0.492 176.783 176.117 0.290 0.000 1.275 680 I CA -0.129 61.260 61.300 0.148 0.000 1.214 680 I CB -0.098 37.951 38.000 0.082 0.000 1.018 680 I HN 0.034 nan 8.210 nan 0.000 0.439 681 E N 3.944 124.268 120.200 0.206 0.000 2.406 681 E HA 0.207 4.289 4.350 -0.446 0.000 0.258 681 E C -2.029 174.628 176.600 0.095 0.000 1.043 681 E CA -1.809 54.678 56.400 0.146 0.000 0.929 681 E CB 0.112 29.866 29.700 0.089 0.000 0.969 681 E HN 0.255 nan 8.360 nan 0.000 0.462 682 P HA 0.110 nan 4.420 nan 0.000 0.269 682 P C -0.160 177.130 177.300 -0.017 0.000 1.211 682 P CA 0.104 63.223 63.100 0.032 0.000 0.781 682 P CB 0.681 32.351 31.700 -0.051 0.000 0.877 683 G N -0.248 108.524 108.800 -0.047 0.000 2.613 683 G HA2 0.449 4.141 3.960 -0.446 0.000 0.303 683 G HA3 0.449 4.141 3.960 -0.446 0.000 0.303 683 G C -0.609 174.219 174.900 -0.120 0.000 1.312 683 G CA -0.704 44.364 45.100 -0.055 0.000 1.036 683 G HN 0.396 nan 8.290 nan 0.000 0.513 684 V N -0.627 119.245 119.914 -0.069 0.000 2.788 684 V HA 0.254 4.106 4.120 -0.446 0.000 0.307 684 V C 0.166 176.204 176.094 -0.093 0.000 1.069 684 V CA 0.080 62.347 62.300 -0.054 0.000 1.173 684 V CB 0.970 32.788 31.823 -0.008 0.000 0.925 684 V HN 0.409 nan 8.190 nan 0.000 0.492 685 V N 3.309 123.181 119.914 -0.069 0.000 2.623 685 V HA 0.337 4.189 4.120 -0.446 0.000 0.304 685 V C -0.237 175.857 176.094 0.000 0.000 1.054 685 V CA -0.622 61.635 62.300 -0.071 0.000 0.882 685 V CB 1.748 33.491 31.823 -0.134 0.000 1.002 685 V HN 0.995 nan 8.190 nan 0.000 0.424 686 C N 2.993 122.303 119.300 0.015 0.000 2.401 686 C HA 0.628 4.821 4.460 -0.446 0.000 0.365 686 C C 1.702 176.708 174.990 0.026 0.000 1.250 686 C CA 0.255 59.288 59.018 0.024 0.000 2.131 686 C CB 1.052 28.808 27.740 0.027 0.000 2.445 686 C HN 1.060 nan 8.230 nan 0.000 0.550 687 A N 1.683 124.518 122.820 0.025 0.000 2.072 687 A HA 0.427 4.479 4.320 -0.446 0.000 0.216 687 A C 1.632 179.237 177.584 0.034 0.000 1.156 687 A CA 1.006 53.055 52.037 0.020 0.000 0.701 687 A CB -0.743 18.258 19.000 0.001 0.000 0.816 687 A HN 2.093 nan 8.150 nan 0.000 0.458 688 G N -0.720 108.108 108.800 0.046 0.000 2.212 688 G HA2 -0.260 3.432 3.960 -0.446 0.000 0.255 688 G HA3 -0.260 3.432 3.960 -0.446 0.000 0.255 688 G C -0.079 174.856 174.900 0.059 0.000 1.062 688 G CA 0.435 45.558 45.100 0.038 0.000 0.815 688 G HN 1.033 nan 8.290 nan 0.000 0.497 689 H N 0.422 119.483 119.070 -0.016 0.000 2.580 689 H HA 0.509 4.798 4.556 -0.445 0.000 0.322 689 H C 0.061 175.383 175.328 -0.009 0.000 1.082 689 H CA -0.430 55.610 56.048 -0.014 0.000 1.383 689 H CB 1.248 31.009 29.762 -0.003 0.000 1.450 689 H HN 0.070 nan 8.280 nan 0.000 0.505 690 D N 3.782 123.834 120.400 -0.579 0.000 2.455 690 D HA -0.049 4.323 4.640 -0.446 0.000 0.234 690 D C -0.017 175.998 176.300 -0.475 0.000 1.224 690 D CA 0.039 53.798 54.000 -0.401 0.000 0.999 690 D CB -0.280 40.349 40.800 -0.284 0.000 1.072 690 D HN 0.557 nan 8.370 nan 0.000 0.514 691 N N 2.751 121.325 118.700 -0.211 0.000 2.617 691 N HA -0.080 4.392 4.740 -0.446 0.000 0.198 691 N C 0.001 175.487 175.510 -0.040 0.000 1.317 691 N CA 0.268 53.295 53.050 -0.039 0.000 0.892 691 N CB 0.100 38.618 38.487 0.053 0.000 1.041 691 N HN 0.400 nan 8.380 nan 0.000 0.450 692 N N -0.538 118.112 118.700 -0.083 0.000 2.177 692 N HA 0.085 4.557 4.740 -0.446 0.000 0.218 692 N C -0.645 174.839 175.510 -0.045 0.000 1.182 692 N CA -0.021 53.001 53.050 -0.048 0.000 0.882 692 N CB 0.674 39.135 38.487 -0.044 0.000 1.052 692 N HN 0.001 nan 8.380 nan 0.000 0.519 693 Q N 0.682 120.443 119.800 -0.065 0.000 2.312 693 Q HA 0.427 4.499 4.340 -0.446 0.000 0.263 693 Q C -2.494 173.515 176.000 0.015 0.000 0.995 693 Q CA -1.977 53.804 55.803 -0.037 0.000 0.853 693 Q CB 1.327 30.024 28.738 -0.069 0.000 1.300 693 Q HN 0.031 nan 8.270 nan 0.000 0.448 694 P HA -0.075 nan 4.420 nan 0.000 0.258 694 P C -0.810 176.552 177.300 0.104 0.000 1.172 694 P CA 0.276 63.418 63.100 0.071 0.000 0.762 694 P CB 0.385 32.122 31.700 0.062 0.000 0.764 695 D N 1.864 122.352 120.400 0.145 0.000 2.472 695 D HA 0.096 4.468 4.640 -0.446 0.000 0.248 695 D C 0.552 176.914 176.300 0.104 0.000 1.174 695 D CA 0.839 54.921 54.000 0.136 0.000 0.883 695 D CB 0.176 41.069 40.800 0.156 0.000 1.149 695 D HN 0.335 nan 8.370 nan 0.000 0.488 696 S N 1.328 117.079 115.700 0.086 0.000 2.697 696 S HA 0.379 4.581 4.470 -0.446 0.000 0.289 696 S C 0.587 175.258 174.600 0.119 0.000 1.149 696 S CA -0.892 57.367 58.200 0.099 0.000 0.850 696 S CB 1.031 64.293 63.200 0.103 0.000 1.151 696 S HN 0.253 nan 8.310 nan 0.000 0.491 697 F N 1.679 121.633 119.950 0.008 0.000 2.075 697 F HA 0.109 4.367 4.527 -0.448 0.000 0.297 697 F C 2.527 178.350 175.800 0.039 0.000 1.113 697 F CA 2.060 60.074 58.000 0.024 0.000 1.218 697 F CB -1.038 37.978 39.000 0.027 0.000 0.984 697 F HN 0.800 nan 8.300 nan 0.000 0.472 698 A N 0.517 123.354 122.820 0.027 0.000 1.865 698 A HA -0.092 3.960 4.320 -0.446 0.000 0.217 698 A C 2.455 179.985 177.584 -0.091 0.000 1.191 698 A CA 2.220 54.213 52.037 -0.074 0.000 0.623 698 A CB -1.671 17.354 19.000 0.042 0.000 0.826 698 A HN 0.532 nan 8.150 nan 0.000 0.444 699 A N -0.204 122.615 122.820 -0.002 0.000 1.851 699 A HA -0.115 3.937 4.320 -0.446 0.000 0.216 699 A C 2.231 179.851 177.584 0.061 0.000 1.195 699 A CA 1.706 53.777 52.037 0.057 0.000 0.622 699 A CB -0.832 18.243 19.000 0.124 0.000 0.831 699 A HN 0.486 nan 8.150 nan 0.000 0.444 700 L N -0.741 120.486 121.223 0.006 0.000 1.970 700 L HA -0.200 3.873 4.340 -0.446 0.000 0.212 700 L C 2.624 179.411 176.870 -0.138 0.000 1.071 700 L CA 0.980 55.781 54.840 -0.065 0.000 0.751 700 L CB -0.621 41.424 42.059 -0.023 0.000 0.889 700 L HN 0.318 nan 8.230 nan 0.000 0.432 701 L N -0.495 120.574 121.223 -0.256 0.000 2.012 701 L HA -0.204 3.868 4.340 -0.446 0.000 0.210 701 L C 2.738 179.412 176.870 -0.326 0.000 1.073 701 L CA 1.768 56.399 54.840 -0.347 0.000 0.748 701 L CB -1.272 40.434 42.059 -0.590 0.000 0.891 701 L HN 0.272 nan 8.230 nan 0.000 0.431 702 S N -0.444 115.092 115.700 -0.273 0.000 2.387 702 S HA -0.170 4.032 4.470 -0.446 0.000 0.230 702 S C 2.190 176.683 174.600 -0.179 0.000 1.035 702 S CA 1.521 59.580 58.200 -0.235 0.000 1.014 702 S CB -0.063 63.055 63.200 -0.136 0.000 0.836 702 S HN 0.409 nan 8.310 nan 0.000 0.466 703 S N 1.375 117.008 115.700 -0.112 0.000 2.371 703 S HA 0.106 4.308 4.470 -0.446 0.000 0.224 703 S C 1.806 176.312 174.600 -0.156 0.000 1.029 703 S CA 0.716 58.877 58.200 -0.066 0.000 0.978 703 S CB -0.358 62.861 63.200 0.033 0.000 0.833 703 S HN 0.359 nan 8.310 nan 0.000 0.466 704 L N 1.868 122.943 121.223 -0.247 0.000 2.042 704 L HA -0.172 3.900 4.340 -0.446 0.000 0.210 704 L C 2.141 178.873 176.870 -0.231 0.000 1.076 704 L CA 0.953 55.600 54.840 -0.322 0.000 0.749 704 L CB -0.656 41.142 42.059 -0.436 0.000 0.893 704 L HN 0.281 nan 8.230 nan 0.000 0.432 705 N N -0.344 118.194 118.700 -0.270 0.000 2.188 705 N HA -0.203 4.270 4.740 -0.446 0.000 0.184 705 N C 1.814 177.224 175.510 -0.167 0.000 1.018 705 N CA 1.087 53.970 53.050 -0.279 0.000 0.858 705 N CB -0.158 37.985 38.487 -0.574 0.000 0.989 705 N HN 0.291 nan 8.380 nan 0.000 0.426 706 E N 1.208 121.321 120.200 -0.145 0.000 2.047 706 E HA -0.080 4.003 4.350 -0.446 0.000 0.191 706 E C 1.861 178.433 176.600 -0.046 0.000 0.987 706 E CA 0.506 56.858 56.400 -0.081 0.000 0.799 706 E CB -0.515 29.149 29.700 -0.060 0.000 0.752 706 E HN 0.186 nan 8.360 nan 0.000 0.449 707 L N 0.128 121.319 121.223 -0.054 0.000 2.079 707 L HA 0.003 4.075 4.340 -0.446 0.000 0.210 707 L C 2.128 179.004 176.870 0.010 0.000 1.081 707 L CA 2.383 57.210 54.840 -0.022 0.000 0.752 707 L CB -1.004 41.025 42.059 -0.051 0.000 0.896 707 L HN 0.254 nan 8.230 nan 0.000 0.433 708 G N -1.357 107.443 108.800 0.000 0.000 2.408 708 G HA2 -0.305 3.387 3.960 -0.446 0.000 0.217 708 G HA3 -0.305 3.387 3.960 -0.446 0.000 0.217 708 G C 1.489 176.404 174.900 0.025 0.000 1.150 708 G CA 0.821 45.960 45.100 0.065 0.000 0.776 708 G HN 0.472 nan 8.290 nan 0.000 0.542 709 E N 0.549 120.740 120.200 -0.016 0.000 2.046 709 E HA -0.009 4.073 4.350 -0.446 0.000 0.190 709 E C 2.647 179.255 176.600 0.014 0.000 0.982 709 E CA 0.800 57.184 56.400 -0.027 0.000 0.800 709 E CB -0.137 29.543 29.700 -0.034 0.000 0.756 709 E HN 0.387 nan 8.360 nan 0.000 0.449 710 R N -0.205 120.319 120.500 0.039 0.000 2.075 710 R HA -0.065 4.007 4.340 -0.446 0.000 0.232 710 R C 2.443 178.848 176.300 0.176 0.000 1.126 710 R CA 1.347 57.503 56.100 0.094 0.000 0.963 710 R CB -0.205 30.147 30.300 0.086 0.000 0.858 710 R HN 0.227 nan 8.270 nan 0.000 0.435 711 Q N 0.579 120.457 119.800 0.130 0.000 2.167 711 Q HA -0.125 3.947 4.340 -0.446 0.000 0.202 711 Q C 2.137 178.234 176.000 0.161 0.000 0.970 711 Q CA 0.910 56.799 55.803 0.144 0.000 0.855 711 Q CB -0.165 28.637 28.738 0.107 0.000 0.911 711 Q HN 0.208 nan 8.270 nan 0.000 0.438 712 L N 0.062 121.354 121.223 0.114 0.000 2.056 712 L HA -0.113 3.959 4.340 -0.446 0.000 0.207 712 L C 2.125 179.037 176.870 0.069 0.000 1.078 712 L CA 1.324 56.210 54.840 0.078 0.000 0.749 712 L CB -0.616 41.425 42.059 -0.029 0.000 0.901 712 L HN -0.078 nan 8.230 nan 0.000 0.433 713 V N -0.591 119.352 119.914 0.048 0.000 2.490 713 V HA -0.311 3.541 4.120 -0.446 0.000 0.250 713 V C 2.343 178.411 176.094 -0.043 0.000 1.061 713 V CA 2.042 64.330 62.300 -0.019 0.000 1.064 713 V CB -0.989 30.788 31.823 -0.076 0.000 0.670 713 V HN 0.578 nan 8.190 nan 0.000 0.461 714 H N -1.119 117.981 119.070 0.051 0.000 2.436 714 H HA -0.012 4.276 4.556 -0.446 0.000 0.294 714 H C 2.146 177.545 175.328 0.118 0.000 1.048 714 H CA 1.364 57.454 56.048 0.070 0.000 1.353 714 H CB -0.044 29.745 29.762 0.046 0.000 1.414 714 H HN 0.218 nan 8.280 nan 0.000 0.536 715 V N 0.018 120.066 119.914 0.225 0.000 2.407 715 V HA -0.214 3.638 4.120 -0.446 0.000 0.248 715 V C 2.227 178.464 176.094 0.238 0.000 1.055 715 V CA 1.324 63.777 62.300 0.256 0.000 1.049 715 V CB -0.426 31.516 31.823 0.197 0.000 0.662 715 V HN 0.268 nan 8.190 nan 0.000 0.455 716 V N -0.025 119.964 119.914 0.125 0.000 2.295 716 V HA -0.277 3.575 4.120 -0.446 0.000 0.246 716 V C 2.414 178.527 176.094 0.031 0.000 1.049 716 V CA 2.091 64.426 62.300 0.058 0.000 1.024 716 V CB -0.732 31.114 31.823 0.039 0.000 0.648 716 V HN 0.550 nan 8.190 nan 0.000 0.447 717 K N -1.089 119.345 120.400 0.057 0.000 2.025 717 K HA -0.237 3.815 4.320 -0.446 0.000 0.207 717 K C 1.979 178.615 176.600 0.061 0.000 1.049 717 K CA 1.929 58.243 56.287 0.045 0.000 0.933 717 K CB -0.392 32.131 32.500 0.038 0.000 0.714 717 K HN 0.594 nan 8.250 nan 0.000 0.438 718 W N 1.973 123.240 121.300 -0.054 0.000 2.335 718 W HA -0.264 4.129 4.660 -0.445 0.000 0.311 718 W C 2.179 178.593 176.519 -0.176 0.000 1.213 718 W CA 2.249 59.550 57.345 -0.074 0.000 1.274 718 W CB -0.437 28.994 29.460 -0.048 0.000 1.148 718 W HN 0.095 nan 8.180 nan 0.000 0.498 719 A N 0.776 123.344 122.820 -0.420 0.000 1.877 719 A HA -0.236 3.816 4.320 -0.446 0.000 0.216 719 A C 2.018 179.000 177.584 -1.003 0.000 1.186 719 A CA 2.186 53.568 52.037 -1.091 0.000 0.620 719 A CB -0.830 17.550 19.000 -1.033 0.000 0.822 719 A HN 0.404 nan 8.150 nan 0.000 0.443 720 K N -0.314 119.839 120.400 -0.412 0.000 2.063 720 K HA -0.110 3.943 4.320 -0.446 0.000 0.208 720 K C 2.199 178.769 176.600 -0.050 0.000 1.048 720 K CA 1.207 57.478 56.287 -0.027 0.000 0.928 720 K CB -0.364 32.163 32.500 0.046 0.000 0.713 720 K HN 0.449 nan 8.250 nan 0.000 0.442 721 A N 1.598 124.328 122.820 -0.150 0.000 2.067 721 A HA -0.046 4.006 4.320 -0.446 0.000 0.219 721 A C 1.121 178.615 177.584 -0.151 0.000 1.158 721 A CA 0.439 52.407 52.037 -0.115 0.000 0.661 721 A CB -0.407 18.532 19.000 -0.102 0.000 0.801 721 A HN 0.187 nan 8.150 nan 0.000 0.452 722 L N 1.970 123.012 121.223 -0.303 0.000 2.559 722 L HA 0.085 4.157 4.340 -0.446 0.000 0.274 722 L C -1.856 175.079 176.870 0.109 0.000 1.205 722 L CA -1.422 53.301 54.840 -0.194 0.000 0.907 722 L CB 0.546 42.374 42.059 -0.386 0.000 1.153 722 L HN 0.187 nan 8.230 nan 0.000 0.490 723 P HA 0.019 nan 4.420 nan 0.000 0.266 723 P C 0.667 178.151 177.300 0.307 0.000 1.215 723 P CA 0.759 63.983 63.100 0.207 0.000 0.763 723 P CB 1.051 32.858 31.700 0.179 0.000 0.806 724 G N 3.629 112.577 108.800 0.246 0.000 2.268 724 G HA2 -0.377 3.315 3.960 -0.446 0.000 0.240 724 G HA3 -0.377 3.315 3.960 -0.446 0.000 0.240 724 G C 0.668 175.715 174.900 0.245 0.000 1.010 724 G CA 0.189 45.451 45.100 0.270 0.000 0.618 724 G HN 0.456 nan 8.290 nan 0.000 0.516 725 F N 1.715 121.755 119.950 0.150 0.000 2.161 725 F HA 0.089 4.349 4.527 -0.446 0.000 0.300 725 F C 2.619 178.429 175.800 0.017 0.000 1.089 725 F CA 2.314 60.384 58.000 0.118 0.000 1.282 725 F CB -0.048 38.991 39.000 0.065 0.000 1.010 725 F HN 0.171 nan 8.300 nan 0.000 0.485 726 R N 0.636 121.189 120.500 0.088 0.000 2.115 726 R HA -0.093 3.979 4.340 -0.446 0.000 0.230 726 R C 1.098 177.289 176.300 -0.183 0.000 1.111 726 R CA 1.302 57.383 56.100 -0.032 0.000 0.976 726 R CB -0.915 29.402 30.300 0.028 0.000 0.870 726 R HN 0.217 nan 8.270 nan 0.000 0.445 727 N N -0.440 118.114 118.700 -0.244 0.000 2.416 727 N HA 0.102 4.574 4.740 -0.446 0.000 0.215 727 N C -0.854 174.127 175.510 -0.880 0.000 1.208 727 N CA 0.144 52.892 53.050 -0.503 0.000 0.834 727 N CB 0.203 38.408 38.487 -0.469 0.000 1.072 727 N HN 0.102 nan 8.380 nan 0.000 0.472 728 L N 0.154 121.042 121.223 -0.558 0.000 2.325 728 L HA 0.267 4.339 4.340 -0.446 0.000 0.278 728 L C 0.070 176.774 176.870 -0.278 0.000 1.023 728 L CA -0.978 53.594 54.840 -0.447 0.000 0.811 728 L CB 1.002 42.826 42.059 -0.391 0.000 1.249 728 L HN 0.254 nan 8.230 nan 0.000 0.431 729 H N 2.975 121.904 119.070 -0.234 0.000 3.157 729 H HA -0.085 4.203 4.556 -0.447 0.000 0.299 729 H C 1.006 176.241 175.328 -0.155 0.000 0.961 729 H CA 0.932 56.887 56.048 -0.155 0.000 1.428 729 H CB 1.301 31.011 29.762 -0.088 0.000 1.459 729 H HN 0.592 nan 8.280 nan 0.000 0.566 730 V N 5.350 125.311 119.914 0.079 0.000 2.428 730 V HA -0.313 3.539 4.120 -0.446 0.000 0.255 730 V C 1.571 177.722 176.094 0.095 0.000 1.080 730 V CA 2.661 64.992 62.300 0.053 0.000 1.083 730 V CB -0.062 31.775 31.823 0.024 0.000 0.665 730 V HN 0.759 nan 8.190 nan 0.000 0.461 731 D N -0.206 120.319 120.400 0.209 0.000 2.117 731 D HA -0.121 4.251 4.640 -0.446 0.000 0.198 731 D C 1.850 178.110 176.300 -0.067 0.000 0.982 731 D CA 1.644 55.632 54.000 -0.020 0.000 0.828 731 D CB -0.316 40.353 40.800 -0.218 0.000 0.967 731 D HN 0.572 nan 8.370 nan 0.000 0.464 732 D N 0.687 121.050 120.400 -0.060 0.000 2.183 732 D HA -0.087 4.285 4.640 -0.446 0.000 0.203 732 D C 2.086 178.358 176.300 -0.046 0.000 0.969 732 D CA 0.488 54.457 54.000 -0.051 0.000 0.842 732 D CB -0.217 40.577 40.800 -0.011 0.000 0.957 732 D HN 0.336 nan 8.370 nan 0.000 0.484 733 Q N -0.010 119.726 119.800 -0.107 0.000 2.061 733 Q HA -0.103 3.969 4.340 -0.446 0.000 0.204 733 Q C 2.172 178.220 176.000 0.079 0.000 0.984 733 Q CA 1.027 56.740 55.803 -0.150 0.000 0.846 733 Q CB -0.140 28.448 28.738 -0.251 0.000 0.902 733 Q HN 0.263 nan 8.270 nan 0.000 0.421 734 M N -0.312 119.295 119.600 0.013 0.000 2.394 734 M HA -0.059 4.153 4.480 -0.446 0.000 0.264 734 M C 1.835 178.067 176.300 -0.114 0.000 1.073 734 M CA 0.959 56.253 55.300 -0.011 0.000 1.111 734 M CB 0.088 32.671 32.600 -0.028 0.000 1.401 734 M HN 0.222 nan 8.290 nan 0.000 0.448 735 A N -0.120 122.604 122.820 -0.159 0.000 1.832 735 A HA -0.102 3.950 4.320 -0.446 0.000 0.214 735 A C 1.996 179.307 177.584 -0.455 0.000 1.204 735 A CA 1.670 53.471 52.037 -0.394 0.000 0.606 735 A CB -1.387 17.497 19.000 -0.193 0.000 0.849 735 A HN 0.480 nan 8.150 nan 0.000 0.445 736 V N -1.243 118.629 119.914 -0.070 0.000 2.380 736 V HA -0.268 3.584 4.120 -0.446 0.000 0.251 736 V C 2.228 178.386 176.094 0.107 0.000 1.063 736 V CA 2.196 64.561 62.300 0.108 0.000 1.055 736 V CB -1.007 30.967 31.823 0.252 0.000 0.657 736 V HN 0.477 nan 8.190 nan 0.000 0.455 737 I N -0.035 120.596 120.570 0.101 0.000 2.315 737 I HA -0.208 3.694 4.170 -0.446 0.000 0.248 737 I C 2.848 179.075 176.117 0.184 0.000 1.117 737 I CA 1.762 63.149 61.300 0.146 0.000 1.404 737 I CB -0.312 37.771 38.000 0.139 0.000 1.071 737 I HN 0.356 nan 8.210 nan 0.000 0.419 738 Q N -0.702 119.098 119.800 0.000 0.000 2.472 738 Q HA -0.111 3.961 4.340 -0.446 0.000 0.208 738 Q C 1.097 177.312 176.000 0.358 0.000 0.958 738 Q CA 0.840 56.673 55.803 0.049 0.000 0.932 738 Q CB 0.297 28.903 28.738 -0.220 0.000 1.007 738 Q HN 0.527 nan 8.270 nan 0.000 0.508 739 Y N -1.930 118.563 120.300 0.322 0.000 2.535 739 Y HA 0.110 4.392 4.550 -0.447 0.000 0.264 739 Y C 2.081 178.048 175.900 0.111 0.000 1.087 739 Y CA 0.291 58.503 58.100 0.187 0.000 1.285 739 Y CB 0.298 38.798 38.460 0.067 0.000 1.200 739 Y HN 0.059 nan 8.280 nan 0.000 0.514 740 S N -0.408 115.456 115.700 0.273 0.000 2.539 740 S HA -0.023 4.179 4.470 -0.446 0.000 0.221 740 S C 1.562 176.194 174.600 0.052 0.000 0.987 740 S CA -0.375 57.888 58.200 0.104 0.000 0.929 740 S CB -0.966 62.282 63.200 0.080 0.000 0.832 740 S HN 0.567 nan 8.310 nan 0.000 0.492 741 W N 1.346 122.718 121.300 0.120 0.000 2.325 741 W HA -0.159 4.235 4.660 -0.443 0.000 0.299 741 W C 1.525 178.097 176.519 0.089 0.000 1.215 741 W CA 1.108 58.509 57.345 0.093 0.000 1.244 741 W CB -1.041 28.476 29.460 0.094 0.000 1.140 741 W HN 0.407 nan 8.180 nan 0.000 0.523 742 M N 2.712 121.733 119.600 -0.966 0.000 2.077 742 M HA 0.121 4.333 4.480 -0.446 0.000 0.261 742 M C 2.483 178.559 176.300 -0.374 0.000 1.070 742 M CA 2.922 57.661 55.300 -0.936 0.000 1.125 742 M CB -1.422 30.439 32.600 -1.232 0.000 1.339 742 M HN -0.011 nan 8.290 nan 0.000 0.409 743 G N -0.017 108.624 108.800 -0.265 0.000 2.422 743 G HA2 -0.159 3.533 3.960 -0.446 0.000 0.218 743 G HA3 -0.159 3.533 3.960 -0.446 0.000 0.218 743 G C 1.537 176.422 174.900 -0.026 0.000 1.146 743 G CA 1.159 46.186 45.100 -0.122 0.000 0.769 743 G HN 0.498 nan 8.290 nan 0.000 0.547 744 L N -0.383 120.825 121.223 -0.026 0.000 2.027 744 L HA -0.019 4.053 4.340 -0.446 0.000 0.206 744 L C 3.097 180.004 176.870 0.061 0.000 1.074 744 L CA 1.080 55.926 54.840 0.010 0.000 0.745 744 L CB -0.301 41.749 42.059 -0.015 0.000 0.898 744 L HN 0.210 nan 8.230 nan 0.000 0.433 745 M N -1.136 118.497 119.600 0.056 0.000 2.159 745 M HA -0.184 4.029 4.480 -0.446 0.000 0.263 745 M C 2.270 178.636 176.300 0.109 0.000 1.063 745 M CA 1.330 56.681 55.300 0.087 0.000 1.110 745 M CB -0.275 32.399 32.600 0.123 0.000 1.374 745 M HN 0.082 nan 8.290 nan 0.000 0.411 746 V N -0.269 119.700 119.914 0.092 0.000 2.307 746 V HA -0.263 3.589 4.120 -0.446 0.000 0.245 746 V C 2.113 178.336 176.094 0.215 0.000 1.045 746 V CA 1.805 64.173 62.300 0.114 0.000 1.024 746 V CB -0.762 31.097 31.823 0.061 0.000 0.651 746 V HN 0.336 nan 8.190 nan 0.000 0.449 747 F N 1.411 121.428 119.950 0.113 0.000 2.126 747 F HA -0.214 4.044 4.527 -0.449 0.000 0.299 747 F C 2.279 178.294 175.800 0.358 0.000 1.096 747 F CA 1.459 59.614 58.000 0.258 0.000 1.255 747 F CB -0.598 38.515 39.000 0.188 0.000 0.997 747 F HN 0.084 nan 8.300 nan 0.000 0.479 748 A N 0.050 123.055 122.820 0.309 0.000 1.930 748 A HA -0.174 3.878 4.320 -0.446 0.000 0.217 748 A C 2.329 179.979 177.584 0.110 0.000 1.175 748 A CA 1.537 53.719 52.037 0.242 0.000 0.627 748 A CB -0.794 18.295 19.000 0.148 0.000 0.815 748 A HN 0.462 nan 8.150 nan 0.000 0.443 749 M N 0.210 119.861 119.600 0.085 0.000 2.086 749 M HA -0.126 4.086 4.480 -0.446 0.000 0.261 749 M C 2.096 178.365 176.300 -0.052 0.000 1.067 749 M CA 2.093 57.394 55.300 0.001 0.000 1.116 749 M CB -1.302 31.287 32.600 -0.019 0.000 1.348 749 M HN 0.391 nan 8.290 nan 0.000 0.407 750 G N -0.255 108.564 108.800 0.033 0.000 2.440 750 G HA2 -0.297 3.395 3.960 -0.446 0.000 0.218 750 G HA3 -0.297 3.395 3.960 -0.446 0.000 0.218 750 G C 1.469 176.381 174.900 0.021 0.000 1.154 750 G CA 0.732 45.899 45.100 0.112 0.000 0.767 750 G HN 0.731 nan 8.290 nan 0.000 0.552 751 W N 1.690 122.680 121.300 -0.517 0.000 2.358 751 W HA -0.081 4.309 4.660 -0.450 0.000 0.303 751 W C 2.559 178.713 176.519 -0.609 0.000 1.208 751 W CA 1.259 57.961 57.345 -1.072 0.000 1.274 751 W CB -0.050 28.439 29.460 -1.619 0.000 1.138 751 W HN 0.188 nan 8.180 nan 0.000 0.515 752 R N 0.125 120.384 120.500 -0.402 0.000 2.075 752 R HA -0.113 3.959 4.340 -0.446 0.000 0.232 752 R C 2.399 178.418 176.300 -0.469 0.000 1.126 752 R CA 1.829 57.654 56.100 -0.458 0.000 0.963 752 R CB -0.833 29.332 30.300 -0.225 0.000 0.858 752 R HN 0.024 nan 8.270 nan 0.000 0.435 753 S N 0.773 116.310 115.700 -0.272 0.000 2.419 753 S HA -0.130 4.072 4.470 -0.446 0.000 0.233 753 S C 1.421 175.895 174.600 -0.210 0.000 1.016 753 S CA 1.015 59.102 58.200 -0.187 0.000 0.974 753 S CB -0.233 62.884 63.200 -0.138 0.000 0.786 753 S HN 0.290 nan 8.310 nan 0.000 0.492 754 F N 2.928 122.609 119.950 -0.448 0.000 2.234 754 F HA -0.030 4.234 4.527 -0.439 0.000 0.296 754 F C 2.393 177.854 175.800 -0.565 0.000 1.089 754 F CA 1.652 59.368 58.000 -0.474 0.000 1.343 754 F CB -0.894 37.801 39.000 -0.508 0.000 1.040 754 F HN 0.245 nan 8.300 nan 0.000 0.498 755 T N -2.647 111.285 114.554 -1.037 0.000 3.081 755 T HA 0.134 4.216 4.350 -0.446 0.000 0.250 755 T C 1.265 175.543 174.700 -0.703 0.000 1.100 755 T CA 0.690 62.159 62.100 -1.052 0.000 1.038 755 T CB -0.284 67.921 68.868 -1.106 0.000 0.962 755 T HN 0.160 nan 8.240 nan 0.000 0.516 756 N N 1.309 119.637 118.700 -0.621 0.000 2.511 756 N HA 0.138 4.610 4.740 -0.446 0.000 0.190 756 N C 1.430 176.745 175.510 -0.325 0.000 1.037 756 N CA 1.154 53.877 53.050 -0.544 0.000 0.895 756 N CB 0.508 38.445 38.487 -0.917 0.000 1.149 756 N HN 0.414 nan 8.380 nan 0.000 0.437 757 V N -1.990 117.778 119.914 -0.243 0.000 3.176 757 V HA 0.360 4.212 4.120 -0.446 0.000 0.332 757 V C 0.230 176.239 176.094 -0.142 0.000 1.414 757 V CA -0.363 61.859 62.300 -0.129 0.000 1.133 757 V CB -0.841 30.966 31.823 -0.028 0.000 1.088 757 V HN 0.489 nan 8.190 nan 0.000 0.473 758 N N 1.330 119.897 118.700 -0.221 0.000 2.740 758 N HA -0.293 4.180 4.740 -0.446 0.000 0.248 758 N C 0.542 176.016 175.510 -0.060 0.000 1.062 758 N CA 0.570 53.519 53.050 -0.169 0.000 0.704 758 N CB -0.947 37.462 38.487 -0.130 0.000 0.968 758 N HN 0.742 nan 8.380 nan 0.000 0.547 759 S N -2.382 113.284 115.700 -0.058 0.000 3.270 759 S HA -0.286 3.916 4.470 -0.446 0.000 0.293 759 S C 1.166 175.715 174.600 -0.085 0.000 1.278 759 S CA 1.513 59.675 58.200 -0.065 0.000 1.038 759 S CB -0.787 62.363 63.200 -0.083 0.000 1.218 759 S HN 0.753 nan 8.310 nan 0.000 0.659 760 R N 0.926 121.385 120.500 -0.068 0.000 2.070 760 R HA 0.138 4.211 4.340 -0.446 0.000 0.232 760 R C 0.873 177.144 176.300 -0.049 0.000 1.138 760 R CA 2.081 58.151 56.100 -0.050 0.000 0.936 760 R CB -0.070 30.208 30.300 -0.036 0.000 0.839 760 R HN 0.652 nan 8.270 nan 0.000 0.429 761 M N -0.847 118.729 119.600 -0.041 0.000 2.819 761 M HA 0.359 4.571 4.480 -0.446 0.000 0.300 761 M C -0.771 175.484 176.300 -0.076 0.000 1.237 761 M CA -1.114 54.166 55.300 -0.032 0.000 0.813 761 M CB 1.762 34.369 32.600 0.012 0.000 1.755 761 M HN -0.169 nan 8.290 nan 0.000 0.484 762 L N 1.309 122.467 121.223 -0.109 0.000 2.255 762 L HA 0.273 4.346 4.340 -0.446 0.000 0.289 762 L C -1.219 175.453 176.870 -0.330 0.000 1.046 762 L CA -0.367 54.270 54.840 -0.339 0.000 0.816 762 L CB 0.291 41.977 42.059 -0.622 0.000 1.197 762 L HN 0.550 nan 8.230 nan 0.000 0.427 763 Y N 3.874 123.948 120.300 -0.375 0.000 2.724 763 Y HA 0.153 4.434 4.550 -0.448 0.000 0.332 763 Y C 0.731 176.487 175.900 -0.240 0.000 1.276 763 Y CA -0.286 57.675 58.100 -0.232 0.000 1.597 763 Y CB -0.085 38.263 38.460 -0.187 0.000 1.584 763 Y HN 0.478 nan 8.280 nan 0.000 0.478 764 F N 1.969 121.848 119.950 -0.118 0.000 2.134 764 F HA 0.062 4.324 4.527 -0.443 0.000 0.299 764 F C 1.429 177.175 175.800 -0.090 0.000 1.097 764 F CA 1.165 59.085 58.000 -0.133 0.000 1.264 764 F CB -0.285 38.554 39.000 -0.268 0.000 1.001 764 F HN 0.385 nan 8.300 nan 0.000 0.479 765 A N -2.035 120.762 122.820 -0.037 0.000 2.608 765 A HA 0.506 4.558 4.320 -0.446 0.000 0.292 765 A C -2.135 175.225 177.584 -0.374 0.000 1.066 765 A CA -1.034 50.961 52.037 -0.070 0.000 0.676 765 A CB 0.294 19.294 19.000 -0.001 0.000 1.277 765 A HN -0.150 nan 8.150 nan 0.000 0.413 766 P HA -0.149 nan 4.420 nan 0.000 0.217 766 P C 0.400 177.612 177.300 -0.147 0.000 1.148 766 P CA 1.963 64.996 63.100 -0.112 0.000 0.828 766 P CB 0.141 31.897 31.700 0.094 0.000 0.783 767 D N -1.834 118.520 120.400 -0.076 0.000 2.424 767 D HA 0.098 4.471 4.640 -0.446 0.000 0.220 767 D C 0.155 176.468 176.300 0.021 0.000 1.150 767 D CA -0.096 53.898 54.000 -0.010 0.000 0.831 767 D CB -0.118 40.703 40.800 0.035 0.000 0.981 767 D HN 0.137 nan 8.370 nan 0.000 0.500 768 L N 1.116 122.303 121.223 -0.060 0.000 2.472 768 L HA 0.229 4.302 4.340 -0.446 0.000 0.256 768 L C -1.485 175.418 176.870 0.055 0.000 1.560 768 L CA -0.517 54.327 54.840 0.006 0.000 0.805 768 L CB 1.350 43.407 42.059 -0.003 0.000 1.017 768 L HN -0.231 nan 8.230 nan 0.000 0.519 769 V N 1.833 121.743 119.914 -0.007 0.000 2.406 769 V HA 0.348 4.200 4.120 -0.446 0.000 0.272 769 V C 0.002 176.239 176.094 0.238 0.000 1.043 769 V CA -0.259 62.038 62.300 -0.004 0.000 0.915 769 V CB 0.878 32.627 31.823 -0.123 0.000 0.988 769 V HN 0.251 nan 8.190 nan 0.000 0.466 770 F N 5.349 125.314 119.950 0.025 0.000 2.411 770 F HA 0.433 4.690 4.527 -0.449 0.000 0.355 770 F C 0.614 176.426 175.800 0.021 0.000 1.117 770 F CA -0.923 57.121 58.000 0.073 0.000 1.139 770 F CB 1.029 40.164 39.000 0.225 0.000 1.120 770 F HN 0.721 nan 8.300 nan 0.000 0.493 771 N N 1.540 120.276 118.700 0.059 0.000 2.518 771 N HA 0.214 4.686 4.740 -0.446 0.000 0.284 771 N C 0.705 176.259 175.510 0.074 0.000 1.230 771 N CA -0.621 52.466 53.050 0.061 0.000 0.941 771 N CB 0.482 39.003 38.487 0.057 0.000 1.219 771 N HN 0.355 nan 8.380 nan 0.000 0.560 772 E N -0.364 119.896 120.200 0.101 0.000 2.108 772 E HA -0.283 3.799 4.350 -0.446 0.000 0.203 772 E C 1.226 177.969 176.600 0.237 0.000 1.022 772 E CA 1.633 58.132 56.400 0.165 0.000 0.823 772 E CB -0.486 29.321 29.700 0.179 0.000 0.744 772 E HN 0.712 nan 8.360 nan 0.000 0.456 773 Y N 1.286 121.628 120.300 0.071 0.000 2.145 773 Y HA -0.179 4.103 4.550 -0.448 0.000 0.286 773 Y C 2.448 178.372 175.900 0.041 0.000 1.145 773 Y CA 1.889 60.028 58.100 0.066 0.000 1.148 773 Y CB -0.201 38.268 38.460 0.014 0.000 0.981 773 Y HN -0.099 nan 8.280 nan 0.000 0.507 774 R N -0.578 119.849 120.500 -0.123 0.000 2.152 774 R HA -0.153 3.919 4.340 -0.446 0.000 0.232 774 R C 2.224 178.303 176.300 -0.368 0.000 1.117 774 R CA 1.644 57.462 56.100 -0.469 0.000 0.981 774 R CB -0.236 29.534 30.300 -0.884 0.000 0.870 774 R HN 0.454 nan 8.270 nan 0.000 0.451 775 M N -1.544 118.030 119.600 -0.042 0.000 2.175 775 M HA -0.157 4.055 4.480 -0.446 0.000 0.264 775 M C 2.021 178.482 176.300 0.269 0.000 1.063 775 M CA 1.547 56.951 55.300 0.174 0.000 1.119 775 M CB -0.314 32.304 32.600 0.031 0.000 1.377 775 M HN 0.210 nan 8.290 nan 0.000 0.415 776 H N 0.401 119.585 119.070 0.189 0.000 2.403 776 H HA -0.028 4.260 4.556 -0.447 0.000 0.298 776 H C 1.918 177.237 175.328 -0.015 0.000 1.059 776 H CA 1.511 57.636 56.048 0.129 0.000 1.363 776 H CB 0.246 30.015 29.762 0.012 0.000 1.410 776 H HN -0.022 nan 8.280 nan 0.000 0.528 777 K N 0.260 120.553 120.400 -0.179 0.000 2.283 777 K HA -0.053 3.999 4.320 -0.446 0.000 0.202 777 K C 2.015 178.620 176.600 0.009 0.000 1.048 777 K CA 1.078 57.240 56.287 -0.209 0.000 0.948 777 K CB -0.099 32.187 32.500 -0.357 0.000 0.742 777 K HN 0.427 nan 8.250 nan 0.000 0.458 778 S N -0.354 115.391 115.700 0.075 0.000 2.603 778 S HA 0.044 4.246 4.470 -0.446 0.000 0.220 778 S C 0.391 175.237 174.600 0.409 0.000 0.967 778 S CA -0.055 58.309 58.200 0.274 0.000 0.920 778 S CB -0.247 63.149 63.200 0.326 0.000 0.773 778 S HN 0.317 nan 8.310 nan 0.000 0.529 779 R N 0.426 121.043 120.500 0.195 0.000 3.758 779 R HA -0.156 3.916 4.340 -0.446 0.000 0.299 779 R C -0.064 176.380 176.300 0.240 0.000 1.182 779 R CA 1.416 57.609 56.100 0.155 0.000 0.809 779 R CB -2.310 28.050 30.300 0.101 0.000 1.249 779 R HN 0.821 nan 8.270 nan 0.000 0.497 780 M N -4.266 115.392 119.600 0.098 0.000 4.145 780 M HA 0.181 4.394 4.480 -0.446 0.000 0.493 780 M C 0.270 176.600 176.300 0.051 0.000 1.957 780 M CA -0.565 54.681 55.300 -0.089 0.000 0.584 780 M CB 0.270 32.494 32.600 -0.626 0.000 1.446 780 M HN 0.003 nan 8.290 nan 0.000 0.557 781 Y N 2.558 122.882 120.300 0.040 0.000 2.145 781 Y HA -0.223 4.058 4.550 -0.448 0.000 0.286 781 Y C 2.626 178.569 175.900 0.071 0.000 1.145 781 Y CA 2.941 61.091 58.100 0.083 0.000 1.148 781 Y CB 0.058 38.594 38.460 0.126 0.000 0.981 781 Y HN 0.671 nan 8.280 nan 0.000 0.507 782 S N -0.305 115.576 115.700 0.302 0.000 2.370 782 S HA -0.304 3.898 4.470 -0.446 0.000 0.226 782 S C 1.773 176.426 174.600 0.088 0.000 1.033 782 S CA 1.608 59.934 58.200 0.210 0.000 1.011 782 S CB -0.694 62.615 63.200 0.181 0.000 0.852 782 S HN 0.568 nan 8.310 nan 0.000 0.457 783 Q N 0.647 120.468 119.800 0.034 0.000 2.079 783 Q HA 0.062 4.134 4.340 -0.446 0.000 0.200 783 Q C 2.545 178.531 176.000 -0.024 0.000 0.974 783 Q CA 1.724 57.520 55.803 -0.010 0.000 0.840 783 Q CB -0.991 27.694 28.738 -0.088 0.000 0.898 783 Q HN 0.695 nan 8.270 nan 0.000 0.430 784 C N -0.519 118.751 119.300 -0.050 0.000 2.422 784 C HA -0.073 4.119 4.460 -0.446 0.000 0.279 784 C C 2.546 177.466 174.990 -0.117 0.000 1.305 784 C CA 0.376 59.355 59.018 -0.065 0.000 1.757 784 C CB -0.838 26.872 27.740 -0.050 0.000 1.962 784 C HN 0.326 nan 8.230 nan 0.000 0.499 785 V N 0.971 120.805 119.914 -0.134 0.000 2.407 785 V HA -0.203 3.650 4.120 -0.446 0.000 0.248 785 V C 2.587 178.709 176.094 0.046 0.000 1.055 785 V CA 1.785 64.029 62.300 -0.094 0.000 1.049 785 V CB -0.613 31.209 31.823 -0.001 0.000 0.662 785 V HN 0.534 nan 8.190 nan 0.000 0.455 786 R N -0.488 120.066 120.500 0.089 0.000 2.075 786 R HA -0.044 4.028 4.340 -0.446 0.000 0.232 786 R C 2.317 178.669 176.300 0.087 0.000 1.126 786 R CA 1.470 57.654 56.100 0.142 0.000 0.963 786 R CB -0.369 29.981 30.300 0.084 0.000 0.858 786 R HN 0.434 nan 8.270 nan 0.000 0.435 787 M N -0.063 119.547 119.600 0.015 0.000 2.213 787 M HA -0.132 4.080 4.480 -0.446 0.000 0.263 787 M C 2.406 178.672 176.300 -0.056 0.000 1.062 787 M CA 1.466 56.756 55.300 -0.017 0.000 1.105 787 M CB -0.274 32.299 32.600 -0.045 0.000 1.385 787 M HN 0.075 nan 8.290 nan 0.000 0.417 788 R N -0.433 120.010 120.500 -0.095 0.000 2.092 788 R HA -0.145 3.927 4.340 -0.446 0.000 0.231 788 R C 2.209 178.400 176.300 -0.181 0.000 1.119 788 R CA 1.276 57.280 56.100 -0.161 0.000 0.970 788 R CB -0.168 30.008 30.300 -0.207 0.000 0.864 788 R HN 0.429 nan 8.270 nan 0.000 0.440 789 H N 0.214 119.233 119.070 -0.084 0.000 2.353 789 H HA -0.157 4.115 4.556 -0.473 0.000 0.300 789 H C 2.036 177.253 175.328 -0.185 0.000 1.090 789 H CA 1.634 57.639 56.048 -0.073 0.000 1.327 789 H CB -0.135 29.650 29.762 0.038 0.000 1.383 789 H HN 0.167 nan 8.280 nan 0.000 0.508 790 L N 0.736 121.941 121.223 -0.030 0.000 2.042 790 L HA -0.167 3.905 4.340 -0.446 0.000 0.210 790 L C 2.370 179.009 176.870 -0.386 0.000 1.076 790 L CA 1.472 56.200 54.840 -0.187 0.000 0.749 790 L CB -0.646 41.365 42.059 -0.080 0.000 0.893 790 L HN 0.026 nan 8.230 nan 0.000 0.432 791 S N -0.720 114.867 115.700 -0.188 0.000 2.348 791 S HA -0.247 3.956 4.470 -0.446 0.000 0.221 791 S C 1.827 176.223 174.600 -0.339 0.000 1.033 791 S CA 1.577 59.745 58.200 -0.054 0.000 1.010 791 S CB -0.366 62.799 63.200 -0.057 0.000 0.891 791 S HN 0.589 nan 8.310 nan 0.000 0.442 792 Q N 0.596 120.067 119.800 -0.548 0.000 2.181 792 Q HA -0.122 3.950 4.340 -0.446 0.000 0.205 792 Q C 2.108 177.274 176.000 -1.389 0.000 0.980 792 Q CA 0.926 56.099 55.803 -1.050 0.000 0.862 792 Q CB -0.130 27.836 28.738 -1.286 0.000 0.905 792 Q HN 0.415 nan 8.270 nan 0.000 0.429 793 E N 0.193 119.866 120.200 -0.879 0.000 2.085 793 E HA -0.172 3.910 4.350 -0.446 0.000 0.194 793 E C 1.725 178.049 176.600 -0.460 0.000 0.994 793 E CA 1.009 57.140 56.400 -0.448 0.000 0.801 793 E CB -0.196 29.315 29.700 -0.314 0.000 0.743 793 E HN 0.356 nan 8.360 nan 0.000 0.453 794 F N 0.571 120.200 119.950 -0.536 0.000 2.202 794 F HA -0.116 4.147 4.527 -0.440 0.000 0.301 794 F C 2.440 177.673 175.800 -0.944 0.000 1.082 794 F CA 1.332 58.954 58.000 -0.631 0.000 1.313 794 F CB -0.914 37.619 39.000 -0.778 0.000 1.024 794 F HN 0.085 nan 8.300 nan 0.000 0.495 795 G N -1.076 107.073 108.800 -1.085 0.000 2.395 795 G HA2 -0.164 3.528 3.960 -0.446 0.000 0.214 795 G HA3 -0.164 3.528 3.960 -0.446 0.000 0.214 795 G C 1.415 176.231 174.900 -0.140 0.000 1.177 795 G CA 0.344 45.042 45.100 -0.669 0.000 0.794 795 G HN 0.234 nan 8.290 nan 0.000 0.532 796 W N 1.034 122.264 121.300 -0.118 0.000 2.342 796 W HA 0.056 4.729 4.660 0.022 0.000 0.297 796 W C 2.182 178.690 176.519 -0.018 0.000 1.213 796 W CA 0.475 57.793 57.345 -0.044 0.000 1.251 796 W CB -1.008 28.426 29.460 -0.044 0.000 1.136 796 W HN 0.142 nan 8.180 nan 0.000 0.526 797 L N 0.282 121.617 121.223 0.188 0.000 2.591 797 L HA 0.064 4.136 4.340 -0.446 0.000 0.228 797 L C 0.895 177.847 176.870 0.137 0.000 1.133 797 L CA 0.271 55.198 54.840 0.145 0.000 0.880 797 L CB -0.882 41.247 42.059 0.117 0.000 1.033 797 L HN -0.007 nan 8.230 nan 0.000 0.450 798 Q N 0.992 120.867 119.800 0.126 0.000 2.435 798 Q HA -0.210 3.862 4.340 -0.446 0.000 0.312 798 Q C -0.114 176.011 176.000 0.208 0.000 1.333 798 Q CA 0.362 56.262 55.803 0.162 0.000 0.883 798 Q CB -1.176 27.652 28.738 0.150 0.000 1.170 798 Q HN 0.344 nan 8.270 nan 0.000 0.443 799 I N 1.383 122.103 120.570 0.250 0.000 2.683 799 I HA -0.023 3.879 4.170 -0.446 0.000 0.286 799 I C 1.608 177.961 176.117 0.393 0.000 1.175 799 I CA 1.026 62.526 61.300 0.333 0.000 1.429 799 I CB 0.171 38.461 38.000 0.484 0.000 1.371 799 I HN 0.212 nan 8.210 nan 0.000 0.569 800 T N 3.967 118.697 114.554 0.294 0.000 2.928 800 T HA 0.361 4.443 4.350 -0.446 0.000 0.284 800 T C -1.836 173.003 174.700 0.231 0.000 1.008 800 T CA -1.846 60.421 62.100 0.279 0.000 1.057 800 T CB 1.683 70.665 68.868 0.191 0.000 1.018 800 T HN 0.293 nan 8.240 nan 0.000 0.493 801 P HA -0.135 nan 4.420 nan 0.000 0.217 801 P C 1.375 178.728 177.300 0.088 0.000 1.148 801 P CA 1.121 64.308 63.100 0.144 0.000 0.828 801 P CB 0.064 31.902 31.700 0.229 0.000 0.783 802 Q N -0.425 119.442 119.800 0.112 0.000 2.083 802 Q HA -0.122 3.950 4.340 -0.446 0.000 0.198 802 Q C 2.063 178.127 176.000 0.106 0.000 0.969 802 Q CA 1.448 57.312 55.803 0.102 0.000 0.838 802 Q CB -0.875 27.930 28.738 0.111 0.000 0.900 802 Q HN 0.399 nan 8.270 nan 0.000 0.436 803 E N -0.257 120.018 120.200 0.126 0.000 2.110 803 E HA -0.175 3.908 4.350 -0.446 0.000 0.193 803 E C 1.630 178.310 176.600 0.134 0.000 0.988 803 E CA 0.949 57.436 56.400 0.145 0.000 0.804 803 E CB -0.240 29.564 29.700 0.173 0.000 0.745 803 E HN 0.302 nan 8.360 nan 0.000 0.458 804 F N 1.750 121.625 119.950 -0.124 0.000 2.075 804 F HA -0.184 4.075 4.527 -0.447 0.000 0.297 804 F C 1.918 177.644 175.800 -0.123 0.000 1.113 804 F CA 1.333 59.163 58.000 -0.282 0.000 1.218 804 F CB -0.379 37.914 39.000 -1.180 0.000 0.984 804 F HN -0.104 nan 8.300 nan 0.000 0.472 805 L N -0.315 120.666 121.223 -0.403 0.000 2.021 805 L HA -0.347 3.725 4.340 -0.446 0.000 0.215 805 L C 2.894 179.688 176.870 -0.126 0.000 1.074 805 L CA 1.757 56.387 54.840 -0.350 0.000 0.760 805 L CB -1.149 40.867 42.059 -0.072 0.000 0.889 805 L HN 0.490 nan 8.230 nan 0.000 0.433 806 C N 0.007 119.333 119.300 0.044 0.000 2.453 806 C HA -0.164 4.028 4.460 -0.446 0.000 0.277 806 C C 2.935 178.030 174.990 0.174 0.000 1.262 806 C CA 0.711 59.867 59.018 0.231 0.000 1.718 806 C CB -0.491 27.426 27.740 0.296 0.000 2.031 806 C HN 0.439 nan 8.230 nan 0.000 0.480 807 M N 0.360 120.009 119.600 0.083 0.000 2.106 807 M HA -0.213 3.999 4.480 -0.446 0.000 0.259 807 M C 2.327 178.555 176.300 -0.121 0.000 1.068 807 M CA 2.235 57.549 55.300 0.023 0.000 1.100 807 M CB -0.635 32.026 32.600 0.102 0.000 1.351 807 M HN 0.434 nan 8.290 nan 0.000 0.404 808 K N 0.341 120.647 120.400 -0.157 0.000 2.097 808 K HA -0.144 3.908 4.320 -0.446 0.000 0.206 808 K C 1.899 178.509 176.600 0.016 0.000 1.049 808 K CA 1.479 57.654 56.287 -0.187 0.000 0.933 808 K CB -0.076 32.191 32.500 -0.389 0.000 0.717 808 K HN 0.306 nan 8.250 nan 0.000 0.442 809 A N 0.826 123.756 122.820 0.183 0.000 1.930 809 A HA -0.118 3.934 4.320 -0.446 0.000 0.217 809 A C 1.946 179.593 177.584 0.106 0.000 1.175 809 A CA 1.021 53.241 52.037 0.304 0.000 0.627 809 A CB -0.459 18.804 19.000 0.438 0.000 0.815 809 A HN 0.343 nan 8.150 nan 0.000 0.443 810 L N -0.479 120.842 121.223 0.163 0.000 2.275 810 L HA 0.030 4.102 4.340 -0.446 0.000 0.215 810 L C 2.109 179.016 176.870 0.062 0.000 1.119 810 L CA 1.146 56.099 54.840 0.187 0.000 0.790 810 L CB -0.464 41.727 42.059 0.219 0.000 0.919 810 L HN 0.400 nan 8.230 nan 0.000 0.443 811 L N -1.603 119.585 121.223 -0.058 0.000 2.201 811 L HA -0.191 3.881 4.340 -0.446 0.000 0.212 811 L C 2.279 179.082 176.870 -0.111 0.000 1.105 811 L CA 0.474 55.242 54.840 -0.121 0.000 0.775 811 L CB -0.301 41.630 42.059 -0.213 0.000 0.913 811 L HN 0.326 nan 8.230 nan 0.000 0.440 812 L N -0.482 120.608 121.223 -0.221 0.000 2.131 812 L HA -0.149 3.923 4.340 -0.446 0.000 0.210 812 L C 0.986 177.591 176.870 -0.442 0.000 1.092 812 L CA 1.817 56.404 54.840 -0.420 0.000 0.759 812 L CB -0.339 41.226 42.059 -0.823 0.000 0.903 812 L HN 0.075 nan 8.230 nan 0.000 0.435 813 F N -1.321 118.666 119.950 0.062 0.000 2.983 813 F HA 0.345 4.603 4.527 -0.447 0.000 0.307 813 F C 1.391 177.301 175.800 0.183 0.000 1.218 813 F CA -0.187 57.916 58.000 0.172 0.000 1.323 813 F CB -0.469 38.381 39.000 -0.250 0.000 0.989 813 F HN -0.116 nan 8.300 nan 0.000 0.509 814 S N 0.806 116.616 115.700 0.182 0.000 2.650 814 S HA 0.391 4.593 4.470 -0.446 0.000 0.240 814 S C 0.020 174.618 174.600 -0.003 0.000 1.007 814 S CA -0.134 58.091 58.200 0.041 0.000 0.984 814 S CB 0.195 63.347 63.200 -0.079 0.000 0.910 814 S HN 0.389 nan 8.310 nan 0.000 0.509 815 I N 2.131 122.749 120.570 0.080 0.000 2.651 815 I HA 0.462 4.364 4.170 -0.446 0.000 0.287 815 I C -1.804 174.327 176.117 0.024 0.000 1.244 815 I CA -0.827 60.478 61.300 0.007 0.000 1.061 815 I CB 1.116 39.116 38.000 -0.000 0.000 1.286 815 I HN 0.155 nan 8.210 nan 0.000 0.434 816 I N 5.271 125.786 120.570 -0.093 0.000 3.095 816 I HA 0.734 4.637 4.170 -0.446 0.000 0.310 816 I C -2.803 173.185 176.117 -0.214 0.000 1.196 816 I CA -2.362 58.848 61.300 -0.150 0.000 0.985 816 I CB 2.189 39.995 38.000 -0.323 0.000 1.250 816 I HN 0.209 nan 8.210 nan 0.000 0.446 817 P HA 0.046 nan 4.420 nan 0.000 0.269 817 P C 0.922 178.141 177.300 -0.135 0.000 1.215 817 P CA -0.188 62.796 63.100 -0.194 0.000 0.780 817 P CB 1.606 33.236 31.700 -0.118 0.000 0.898 818 V N 2.264 122.109 119.914 -0.115 0.000 2.287 818 V HA -0.251 3.602 4.120 -0.446 0.000 0.248 818 V C 2.418 178.476 176.094 -0.061 0.000 1.053 818 V CA 2.575 64.828 62.300 -0.078 0.000 1.027 818 V CB -1.337 30.448 31.823 -0.065 0.000 0.646 818 V HN 0.696 nan 8.190 nan 0.000 0.447 819 D N 0.043 120.409 120.400 -0.058 0.000 2.219 819 D HA 0.135 4.507 4.640 -0.446 0.000 0.205 819 D C 1.014 177.286 176.300 -0.047 0.000 0.970 819 D CA 1.371 55.345 54.000 -0.044 0.000 0.851 819 D CB 0.315 41.092 40.800 -0.038 0.000 0.943 819 D HN 0.638 nan 8.370 nan 0.000 0.488 820 G N -0.391 108.369 108.800 -0.066 0.000 2.408 820 G HA2 0.053 3.745 3.960 -0.446 0.000 0.682 820 G HA3 0.053 3.745 3.960 -0.446 0.000 0.682 820 G C -1.080 173.767 174.900 -0.088 0.000 1.303 820 G CA -0.391 44.661 45.100 -0.080 0.000 0.966 820 G HN 0.213 nan 8.290 nan 0.000 0.560 821 L N -0.230 120.926 121.223 -0.111 0.000 2.431 821 L HA 0.574 4.646 4.340 -0.446 0.000 0.260 821 L C 1.969 178.794 176.870 -0.074 0.000 1.098 821 L CA -0.659 54.119 54.840 -0.105 0.000 0.800 821 L CB 0.956 42.924 42.059 -0.151 0.000 1.210 821 L HN 0.741 nan 8.230 nan 0.000 0.465 822 K N 0.743 121.076 120.400 -0.112 0.000 2.113 822 K HA -0.164 3.888 4.320 -0.446 0.000 0.208 822 K C 0.648 177.228 176.600 -0.033 0.000 1.047 822 K CA 1.592 57.792 56.287 -0.145 0.000 0.928 822 K CB -0.052 32.196 32.500 -0.420 0.000 0.716 822 K HN 0.575 nan 8.250 nan 0.000 0.446 823 N N -0.148 118.568 118.700 0.025 0.000 2.765 823 N HA 0.030 4.502 4.740 -0.446 0.000 0.277 823 N C 0.080 175.678 175.510 0.148 0.000 1.750 823 N CA -0.204 52.914 53.050 0.113 0.000 0.827 823 N CB 0.269 38.863 38.487 0.178 0.000 1.200 823 N HN 0.048 nan 8.380 nan 0.000 0.494 824 Q N 0.712 120.570 119.800 0.097 0.000 2.181 824 Q HA -0.156 3.916 4.340 -0.446 0.000 0.205 824 Q C 1.482 177.599 176.000 0.195 0.000 0.980 824 Q CA 1.139 57.017 55.803 0.125 0.000 0.862 824 Q CB 0.203 28.974 28.738 0.055 0.000 0.905 824 Q HN 0.494 nan 8.270 nan 0.000 0.429 825 K N 0.005 120.497 120.400 0.153 0.000 2.001 825 K HA -0.156 3.896 4.320 -0.446 0.000 0.214 825 K C 1.941 178.624 176.600 0.139 0.000 1.050 825 K CA 1.119 57.480 56.287 0.123 0.000 0.934 825 K CB -0.697 31.863 32.500 0.101 0.000 0.718 825 K HN 0.182 nan 8.250 nan 0.000 0.443 826 F N 0.450 120.447 119.950 0.078 0.000 2.234 826 F HA -0.145 4.114 4.527 -0.447 0.000 0.299 826 F C 2.211 178.046 175.800 0.059 0.000 1.087 826 F CA 0.747 58.779 58.000 0.053 0.000 1.340 826 F CB -0.400 38.629 39.000 0.049 0.000 1.031 826 F HN 0.015 nan 8.300 nan 0.000 0.500 827 F N 1.166 121.254 119.950 0.230 0.000 2.102 827 F HA -0.244 4.015 4.527 -0.447 0.000 0.298 827 F C 2.230 178.051 175.800 0.034 0.000 1.105 827 F CA 2.094 60.175 58.000 0.135 0.000 1.239 827 F CB -0.586 38.489 39.000 0.124 0.000 0.991 827 F HN -0.110 nan 8.300 nan 0.000 0.474 828 D N 0.164 120.668 120.400 0.174 0.000 2.144 828 D HA -0.188 4.184 4.640 -0.446 0.000 0.199 828 D C 2.177 178.400 176.300 -0.128 0.000 0.984 828 D CA 1.145 55.157 54.000 0.021 0.000 0.834 828 D CB -0.486 40.372 40.800 0.097 0.000 0.955 828 D HN 0.427 nan 8.370 nan 0.000 0.465 829 E N 0.471 120.586 120.200 -0.141 0.000 2.047 829 E HA -0.131 3.951 4.350 -0.446 0.000 0.191 829 E C 2.154 178.612 176.600 -0.237 0.000 0.987 829 E CA 0.314 56.584 56.400 -0.217 0.000 0.799 829 E CB -0.143 29.344 29.700 -0.357 0.000 0.752 829 E HN 0.144 nan 8.360 nan 0.000 0.449 830 L N 1.533 122.606 121.223 -0.250 0.000 1.994 830 L HA -0.137 3.935 4.340 -0.446 0.000 0.208 830 L C 2.715 179.379 176.870 -0.343 0.000 1.071 830 L CA 1.836 56.524 54.840 -0.252 0.000 0.745 830 L CB -0.701 41.189 42.059 -0.282 0.000 0.892 830 L HN 0.041 nan 8.230 nan 0.000 0.431 831 R N -0.774 119.370 120.500 -0.594 0.000 2.103 831 R HA -0.255 3.817 4.340 -0.446 0.000 0.242 831 R C 2.393 178.599 176.300 -0.156 0.000 1.142 831 R CA 2.295 58.111 56.100 -0.474 0.000 0.960 831 R CB -0.448 29.539 30.300 -0.523 0.000 0.858 831 R HN 0.463 nan 8.270 nan 0.000 0.439 832 M N 0.584 120.095 119.600 -0.148 0.000 2.149 832 M HA -0.202 4.010 4.480 -0.446 0.000 0.261 832 M C 1.367 177.617 176.300 -0.083 0.000 1.064 832 M CA 1.828 57.081 55.300 -0.078 0.000 1.102 832 M CB -0.182 32.363 32.600 -0.092 0.000 1.369 832 M HN 0.215 nan 8.290 nan 0.000 0.408 833 N N -0.504 118.115 118.700 -0.135 0.000 2.188 833 N HA -0.142 4.330 4.740 -0.446 0.000 0.184 833 N C 1.487 176.826 175.510 -0.285 0.000 1.018 833 N CA 1.478 54.396 53.050 -0.220 0.000 0.858 833 N CB -0.400 37.922 38.487 -0.274 0.000 0.989 833 N HN 0.498 nan 8.380 nan 0.000 0.426 834 Y N 1.357 121.526 120.300 -0.218 0.000 2.314 834 Y HA 0.074 4.356 4.550 -0.447 0.000 0.293 834 Y C 2.280 178.159 175.900 -0.035 0.000 1.129 834 Y CA 0.539 58.557 58.100 -0.137 0.000 1.201 834 Y CB -0.212 38.244 38.460 -0.007 0.000 0.999 834 Y HN 0.009 nan 8.280 nan 0.000 0.541 835 I N -0.008 120.657 120.570 0.157 0.000 2.394 835 I HA -0.281 3.621 4.170 -0.446 0.000 0.251 835 I C 2.411 178.605 176.117 0.128 0.000 1.136 835 I CA 1.395 62.830 61.300 0.225 0.000 1.425 835 I CB -0.233 37.929 38.000 0.271 0.000 1.079 835 I HN 0.139 nan 8.210 nan 0.000 0.425 836 K N 0.762 121.155 120.400 -0.012 0.000 2.167 836 K HA -0.132 3.920 4.320 -0.446 0.000 0.203 836 K C 1.956 178.482 176.600 -0.124 0.000 1.052 836 K CA 0.902 57.139 56.287 -0.083 0.000 0.956 836 K CB 0.187 32.607 32.500 -0.134 0.000 0.735 836 K HN 0.086 nan 8.250 nan 0.000 0.451 837 E N 1.075 121.137 120.200 -0.229 0.000 2.106 837 E HA -0.178 3.904 4.350 -0.446 0.000 0.192 837 E C 1.942 178.510 176.600 -0.053 0.000 0.984 837 E CA 0.726 56.929 56.400 -0.328 0.000 0.806 837 E CB -0.198 28.968 29.700 -0.889 0.000 0.750 837 E HN 0.271 nan 8.360 nan 0.000 0.458 838 L N 1.583 122.844 121.223 0.064 0.000 2.056 838 L HA -0.148 3.924 4.340 -0.446 0.000 0.207 838 L C 1.869 178.841 176.870 0.171 0.000 1.078 838 L CA 1.959 56.897 54.840 0.162 0.000 0.749 838 L CB -0.545 41.642 42.059 0.214 0.000 0.901 838 L HN -0.068 nan 8.230 nan 0.000 0.433 839 D N -0.434 120.049 120.400 0.138 0.000 2.117 839 D HA -0.193 4.179 4.640 -0.446 0.000 0.197 839 D C 2.265 178.580 176.300 0.024 0.000 0.987 839 D CA 1.354 55.387 54.000 0.056 0.000 0.829 839 D CB 0.074 40.808 40.800 -0.110 0.000 0.961 839 D HN 0.340 nan 8.370 nan 0.000 0.460 840 R N -0.089 120.412 120.500 0.000 0.000 2.073 840 R HA 0.001 4.073 4.340 -0.446 0.000 0.234 840 R C 2.658 178.983 176.300 0.042 0.000 1.134 840 R CA 1.197 57.297 56.100 -0.001 0.000 0.952 840 R CB -0.364 29.916 30.300 -0.034 0.000 0.850 840 R HN 0.278 nan 8.270 nan 0.000 0.433 841 I N 0.584 121.198 120.570 0.074 0.000 2.248 841 I HA -0.320 3.583 4.170 -0.446 0.000 0.248 841 I C 2.130 178.306 176.117 0.098 0.000 1.107 841 I CA 1.488 62.849 61.300 0.102 0.000 1.373 841 I CB -0.347 37.735 38.000 0.137 0.000 1.055 841 I HN 0.150 nan 8.210 nan 0.000 0.418 842 I N 0.600 121.233 120.570 0.106 0.000 2.188 842 I HA -0.189 3.713 4.170 -0.446 0.000 0.237 842 I C 2.877 179.041 176.117 0.077 0.000 1.073 842 I CA 1.196 62.562 61.300 0.108 0.000 1.359 842 I CB -0.657 37.432 38.000 0.148 0.000 1.083 842 I HN 0.111 nan 8.210 nan 0.000 0.412 843 A N -0.208 122.645 122.820 0.056 0.000 1.927 843 A HA -0.273 3.779 4.320 -0.446 0.000 0.220 843 A C 1.929 179.531 177.584 0.030 0.000 1.185 843 A CA 1.592 53.646 52.037 0.029 0.000 0.639 843 A CB -1.354 17.645 19.000 -0.001 0.000 0.820 843 A HN 0.598 nan 8.150 nan 0.000 0.451 844 C N -0.465 118.855 119.300 0.034 0.000 2.980 844 C HA 0.377 4.569 4.460 -0.446 0.000 0.486 844 C C 1.605 176.622 174.990 0.044 0.000 1.258 844 C CA 1.142 60.181 59.018 0.034 0.000 1.481 844 C CB -1.562 26.198 27.740 0.034 0.000 1.742 844 C HN 0.669 nan 8.230 nan 0.000 0.617 845 K N -0.452 119.974 120.400 0.045 0.000 2.503 845 K HA 0.185 4.237 4.320 -0.446 0.000 0.153 845 K C 0.649 177.277 176.600 0.046 0.000 1.954 845 K CA 0.186 56.503 56.287 0.049 0.000 1.268 845 K CB -0.138 32.400 32.500 0.063 0.000 2.075 845 K HN 0.189 nan 8.250 nan 0.000 0.552 846 R N 0.564 121.091 120.500 0.045 0.000 2.527 846 R HA 0.488 4.560 4.340 -0.446 0.000 0.236 846 R C 0.393 176.711 176.300 0.030 0.000 1.257 846 R CA 0.249 56.374 56.100 0.041 0.000 1.088 846 R CB 0.346 30.674 30.300 0.046 0.000 1.396 846 R HN -0.022 nan 8.270 nan 0.000 0.571 847 K N -0.784 119.631 120.400 0.026 0.000 2.890 847 K HA 0.179 4.231 4.320 -0.446 0.000 0.202 847 K C -0.514 176.096 176.600 0.015 0.000 1.592 847 K CA 0.028 56.326 56.287 0.019 0.000 1.197 847 K CB -0.143 32.368 32.500 0.018 0.000 1.913 847 K HN 0.596 nan 8.250 nan 0.000 0.550 848 N N 3.704 122.414 118.700 0.017 0.000 2.530 848 N HA 0.065 4.537 4.740 -0.446 0.000 0.273 848 N C -2.084 173.434 175.510 0.014 0.000 1.173 848 N CA -1.039 52.019 53.050 0.014 0.000 0.967 848 N CB 0.663 39.159 38.487 0.015 0.000 1.109 848 N HN -0.034 nan 8.380 nan 0.000 0.453 849 P HA 0.025 nan 4.420 nan 0.000 0.252 849 P C 0.280 177.586 177.300 0.009 0.000 1.265 849 P CA 0.410 63.512 63.100 0.004 0.000 0.775 849 P CB 0.215 31.913 31.700 -0.003 0.000 1.128 850 T N -0.518 114.045 114.554 0.014 0.000 3.044 850 T HA -0.046 4.036 4.350 -0.446 0.000 0.237 850 T C 2.042 176.759 174.700 0.029 0.000 1.001 850 T CA 1.390 63.499 62.100 0.015 0.000 1.160 850 T CB -0.579 68.295 68.868 0.010 0.000 0.889 850 T HN 0.245 nan 8.240 nan 0.000 0.442 851 S N 1.029 116.749 115.700 0.035 0.000 2.447 851 S HA -0.092 4.111 4.470 -0.446 0.000 0.233 851 S C 2.230 176.872 174.600 0.071 0.000 1.006 851 S CA 0.601 58.831 58.200 0.050 0.000 0.957 851 S CB -1.245 61.983 63.200 0.048 0.000 0.773 851 S HN 0.517 nan 8.310 nan 0.000 0.507 852 C N 1.475 120.812 119.300 0.061 0.000 2.446 852 C HA 0.068 4.260 4.460 -0.446 0.000 0.277 852 C C 3.261 178.318 174.990 0.112 0.000 1.275 852 C CA 0.927 59.989 59.018 0.074 0.000 1.727 852 C CB -1.440 26.322 27.740 0.037 0.000 2.010 852 C HN 0.655 nan 8.230 nan 0.000 0.486 853 S N 0.068 115.823 115.700 0.093 0.000 2.338 853 S HA -0.153 4.050 4.470 -0.446 0.000 0.218 853 S C 2.051 176.775 174.600 0.208 0.000 1.032 853 S CA 0.980 59.262 58.200 0.137 0.000 0.999 853 S CB -0.448 62.798 63.200 0.076 0.000 0.905 853 S HN 0.596 nan 8.310 nan 0.000 0.439 854 R N 1.069 121.647 120.500 0.131 0.000 2.117 854 R HA -0.161 3.911 4.340 -0.446 0.000 0.243 854 R C 2.373 178.796 176.300 0.205 0.000 1.143 854 R CA 1.564 57.744 56.100 0.133 0.000 0.968 854 R CB -0.165 30.173 30.300 0.063 0.000 0.863 854 R HN 0.107 nan 8.270 nan 0.000 0.444 855 R N 0.073 120.680 120.500 0.178 0.000 2.066 855 R HA -0.126 3.946 4.340 -0.446 0.000 0.232 855 R C 2.015 178.424 176.300 0.182 0.000 1.131 855 R CA 1.738 57.937 56.100 0.166 0.000 0.955 855 R CB -1.092 29.296 30.300 0.146 0.000 0.851 855 R HN 0.293 nan 8.270 nan 0.000 0.432 856 F N -0.015 119.980 119.950 0.074 0.000 2.202 856 F HA -0.202 4.059 4.527 -0.444 0.000 0.301 856 F C 1.863 177.686 175.800 0.039 0.000 1.082 856 F CA 1.615 59.632 58.000 0.028 0.000 1.313 856 F CB -0.554 38.454 39.000 0.013 0.000 1.024 856 F HN 0.187 nan 8.300 nan 0.000 0.495 857 Y N 1.076 121.414 120.300 0.064 0.000 2.145 857 Y HA -0.244 4.034 4.550 -0.453 0.000 0.286 857 Y C 2.452 178.312 175.900 -0.065 0.000 1.145 857 Y CA 2.209 60.321 58.100 0.021 0.000 1.148 857 Y CB -0.644 37.860 38.460 0.074 0.000 0.981 857 Y HN 0.186 nan 8.280 nan 0.000 0.507 858 Q N -0.133 119.693 119.800 0.044 0.000 2.084 858 Q HA -0.166 3.906 4.340 -0.446 0.000 0.202 858 Q C 2.309 178.242 176.000 -0.112 0.000 0.978 858 Q CA 1.916 57.702 55.803 -0.030 0.000 0.844 858 Q CB -0.219 28.568 28.738 0.082 0.000 0.898 858 Q HN 0.504 nan 8.270 nan 0.000 0.426 859 L N 0.444 121.591 121.223 -0.126 0.000 2.056 859 L HA -0.153 3.920 4.340 -0.446 0.000 0.207 859 L C 2.728 179.441 176.870 -0.262 0.000 1.078 859 L CA 1.655 56.413 54.840 -0.137 0.000 0.749 859 L CB -1.198 40.788 42.059 -0.121 0.000 0.901 859 L HN 0.424 nan 8.230 nan 0.000 0.433 860 T N -3.062 111.177 114.554 -0.526 0.000 2.833 860 T HA -0.149 3.933 4.350 -0.446 0.000 0.269 860 T C 1.939 176.550 174.700 -0.148 0.000 1.054 860 T CA 0.681 62.396 62.100 -0.641 0.000 1.135 860 T CB -0.130 68.055 68.868 -1.138 0.000 0.869 860 T HN 0.100 nan 8.240 nan 0.000 0.466 861 K N 0.731 121.013 120.400 -0.197 0.000 2.057 861 K HA 0.131 4.183 4.320 -0.446 0.000 0.206 861 K C 2.250 178.815 176.600 -0.057 0.000 1.050 861 K CA 0.738 56.916 56.287 -0.182 0.000 0.935 861 K CB -0.793 31.456 32.500 -0.418 0.000 0.715 861 K HN 0.332 nan 8.250 nan 0.000 0.439 862 L N 1.482 122.671 121.223 -0.057 0.000 2.083 862 L HA -0.110 3.962 4.340 -0.446 0.000 0.209 862 L C 2.044 178.936 176.870 0.037 0.000 1.083 862 L CA 1.339 56.179 54.840 0.002 0.000 0.752 862 L CB -0.410 41.666 42.059 0.027 0.000 0.899 862 L HN 0.079 nan 8.230 nan 0.000 0.433 863 L N -0.856 120.374 121.223 0.012 0.000 2.056 863 L HA -0.184 3.888 4.340 -0.446 0.000 0.207 863 L C 2.114 178.995 176.870 0.018 0.000 1.078 863 L CA 1.263 56.088 54.840 -0.025 0.000 0.749 863 L CB -0.668 41.417 42.059 0.044 0.000 0.901 863 L HN 0.285 nan 8.230 nan 0.000 0.433 864 D N -0.642 119.831 120.400 0.123 0.000 2.219 864 D HA -0.128 4.244 4.640 -0.446 0.000 0.205 864 D C 2.301 178.712 176.300 0.186 0.000 0.970 864 D CA 1.498 55.616 54.000 0.197 0.000 0.851 864 D CB -0.041 41.003 40.800 0.407 0.000 0.943 864 D HN 0.332 nan 8.370 nan 0.000 0.488 865 S N -0.009 115.758 115.700 0.112 0.000 2.507 865 S HA -0.075 4.127 4.470 -0.446 0.000 0.235 865 S C 2.046 176.692 174.600 0.077 0.000 0.988 865 S CA 0.412 58.664 58.200 0.086 0.000 0.944 865 S CB -0.321 62.905 63.200 0.043 0.000 0.762 865 S HN 0.069 nan 8.310 nan 0.000 0.526 866 V N 1.323 121.272 119.914 0.057 0.000 2.488 866 V HA -0.082 3.771 4.120 -0.446 0.000 0.246 866 V C 2.896 178.998 176.094 0.013 0.000 1.046 866 V CA 1.262 63.586 62.300 0.041 0.000 1.053 866 V CB -0.734 31.092 31.823 0.004 0.000 0.679 866 V HN 0.389 nan 8.190 nan 0.000 0.458 867 Q N -0.055 119.745 119.800 0.001 0.000 2.014 867 Q HA -0.184 3.888 4.340 -0.446 0.000 0.207 867 Q C 0.404 176.451 176.000 0.078 0.000 0.993 867 Q CA 2.284 58.083 55.803 -0.008 0.000 0.850 867 Q CB -2.156 26.501 28.738 -0.135 0.000 0.916 867 Q HN 0.480 nan 8.270 nan 0.000 0.417 868 P HA -0.136 nan 4.420 nan 0.000 0.216 868 P C 1.455 178.793 177.300 0.062 0.000 1.153 868 P CA 1.153 64.320 63.100 0.112 0.000 0.858 868 P CB -0.180 31.581 31.700 0.103 0.000 0.789 869 I N -0.906 119.689 120.570 0.040 0.000 2.226 869 I HA -0.245 3.657 4.170 -0.446 0.000 0.245 869 I C 2.313 178.403 176.117 -0.045 0.000 1.100 869 I CA 1.471 62.778 61.300 0.011 0.000 1.374 869 I CB -0.782 37.228 38.000 0.017 0.000 1.057 869 I HN -0.083 nan 8.210 nan 0.000 0.413 870 A N 0.497 123.268 122.820 -0.082 0.000 1.930 870 A HA -0.193 3.859 4.320 -0.446 0.000 0.217 870 A C 2.430 179.856 177.584 -0.263 0.000 1.175 870 A CA 1.223 53.105 52.037 -0.258 0.000 0.627 870 A CB -0.456 18.409 19.000 -0.226 0.000 0.815 870 A HN 0.214 nan 8.150 nan 0.000 0.443 871 R N 0.422 120.943 120.500 0.034 0.000 2.081 871 R HA -0.108 3.964 4.340 -0.446 0.000 0.235 871 R C 1.811 178.186 176.300 0.124 0.000 1.131 871 R CA 1.832 58.041 56.100 0.182 0.000 0.960 871 R CB -0.547 29.838 30.300 0.142 0.000 0.856 871 R HN 0.737 nan 8.270 nan 0.000 0.436 872 E N 0.256 120.499 120.200 0.071 0.000 2.153 872 E HA -0.152 3.930 4.350 -0.446 0.000 0.194 872 E C 2.079 178.750 176.600 0.119 0.000 0.988 872 E CA 0.908 57.366 56.400 0.098 0.000 0.811 872 E CB -0.068 29.676 29.700 0.074 0.000 0.746 872 E HN 0.332 nan 8.360 nan 0.000 0.466 873 L N -0.156 121.076 121.223 0.015 0.000 2.240 873 L HA -0.090 3.982 4.340 -0.446 0.000 0.211 873 L C 2.171 179.107 176.870 0.110 0.000 1.106 873 L CA 0.867 55.716 54.840 0.014 0.000 0.793 873 L CB -0.401 41.570 42.059 -0.146 0.000 0.927 873 L HN 0.179 nan 8.230 nan 0.000 0.446 874 H N -1.099 118.034 119.070 0.105 0.000 2.357 874 H HA -0.149 4.140 4.556 -0.445 0.000 0.301 874 H C 2.347 177.801 175.328 0.210 0.000 1.082 874 H CA 0.953 57.081 56.048 0.133 0.000 1.342 874 H CB 0.314 30.108 29.762 0.053 0.000 1.389 874 H HN 0.192 nan 8.280 nan 0.000 0.511 875 Q N 0.050 120.033 119.800 0.306 0.000 2.079 875 Q HA -0.141 3.932 4.340 -0.446 0.000 0.200 875 Q C 2.173 178.381 176.000 0.348 0.000 0.974 875 Q CA 1.144 57.104 55.803 0.262 0.000 0.840 875 Q CB -0.389 28.456 28.738 0.180 0.000 0.898 875 Q HN 0.416 nan 8.270 nan 0.000 0.430 876 F N 0.835 120.909 119.950 0.205 0.000 2.069 876 F HA -0.243 4.018 4.527 -0.444 0.000 0.298 876 F C 2.599 178.546 175.800 0.246 0.000 1.113 876 F CA 2.030 60.152 58.000 0.203 0.000 1.214 876 F CB -0.504 38.592 39.000 0.159 0.000 0.978 876 F HN 0.060 nan 8.300 nan 0.000 0.474 877 T N -0.322 114.535 114.554 0.506 0.000 2.833 877 T HA -0.242 3.840 4.350 -0.446 0.000 0.269 877 T C 1.828 176.706 174.700 0.297 0.000 1.054 877 T CA 1.536 63.911 62.100 0.459 0.000 1.135 877 T CB -0.735 68.436 68.868 0.505 0.000 0.869 877 T HN 0.332 nan 8.240 nan 0.000 0.466 878 F N 2.327 122.368 119.950 0.151 0.000 2.051 878 F HA -0.091 4.168 4.527 -0.447 0.000 0.296 878 F C 2.120 177.903 175.800 -0.028 0.000 1.122 878 F CA 2.057 60.090 58.000 0.055 0.000 1.201 878 F CB -0.512 38.532 39.000 0.075 0.000 0.978 878 F HN 0.154 nan 8.300 nan 0.000 0.472 879 D N 0.594 121.027 120.400 0.055 0.000 2.123 879 D HA -0.207 4.165 4.640 -0.446 0.000 0.196 879 D C 2.281 178.465 176.300 -0.194 0.000 0.992 879 D CA 1.480 55.416 54.000 -0.108 0.000 0.833 879 D CB -0.786 39.992 40.800 -0.036 0.000 0.954 879 D HN 0.315 nan 8.370 nan 0.000 0.455 880 L N 0.739 121.876 121.223 -0.143 0.000 2.042 880 L HA -0.141 3.932 4.340 -0.446 0.000 0.210 880 L C 2.217 179.009 176.870 -0.130 0.000 1.076 880 L CA 1.220 56.046 54.840 -0.024 0.000 0.749 880 L CB -0.687 41.488 42.059 0.193 0.000 0.893 880 L HN -0.003 nan 8.230 nan 0.000 0.432 881 L N -0.845 120.125 121.223 -0.422 0.000 2.017 881 L HA -0.197 3.875 4.340 -0.446 0.000 0.208 881 L C 2.382 178.927 176.870 -0.541 0.000 1.073 881 L CA 1.642 55.977 54.840 -0.842 0.000 0.745 881 L CB -0.566 40.967 42.059 -0.877 0.000 0.894 881 L HN 0.212 nan 8.230 nan 0.000 0.432 882 I N 0.652 120.935 120.570 -0.478 0.000 2.091 882 I HA -0.298 3.604 4.170 -0.446 0.000 0.239 882 I C 1.661 177.668 176.117 -0.183 0.000 1.061 882 I CA 1.883 62.979 61.300 -0.341 0.000 1.317 882 I CB -1.535 36.249 38.000 -0.359 0.000 1.031 882 I HN 0.501 nan 8.210 nan 0.000 0.401 883 K N 1.086 121.397 120.400 -0.149 0.000 3.101 883 K HA 0.256 4.308 4.320 -0.446 0.000 0.229 883 K C 1.003 177.576 176.600 -0.045 0.000 1.232 883 K CA 0.123 56.377 56.287 -0.054 0.000 1.210 883 K CB 0.019 32.500 32.500 -0.031 0.000 1.284 883 K HN 0.204 nan 8.250 nan 0.000 0.448 884 S N -0.311 115.291 115.700 -0.162 0.000 2.501 884 S HA -0.051 4.151 4.470 -0.446 0.000 0.220 884 S C 1.356 175.885 174.600 -0.118 0.000 0.997 884 S CA -0.010 58.127 58.200 -0.105 0.000 0.919 884 S CB -0.491 62.621 63.200 -0.146 0.000 0.778 884 S HN 0.474 nan 8.310 nan 0.000 0.523 885 H N 2.436 121.522 119.070 0.027 0.000 2.395 885 H HA 0.116 4.404 4.556 -0.446 0.000 0.299 885 H C 2.198 177.546 175.328 0.034 0.000 1.070 885 H CA 1.765 57.828 56.048 0.025 0.000 1.356 885 H CB -0.289 29.474 29.762 0.001 0.000 1.401 885 H HN 0.674 nan 8.280 nan 0.000 0.524 886 M N 0.277 119.962 119.600 0.142 0.000 2.435 886 M HA 0.076 4.288 4.480 -0.446 0.000 0.265 886 M C 1.914 178.268 176.300 0.090 0.000 1.104 886 M CA 0.854 56.212 55.300 0.096 0.000 1.140 886 M CB -0.197 32.445 32.600 0.069 0.000 1.372 886 M HN 0.019 nan 8.290 nan 0.000 0.456 887 V N -2.596 117.383 119.914 0.108 0.000 3.623 887 V HA 0.243 4.095 4.120 -0.446 0.000 0.271 887 V C 0.594 176.785 176.094 0.163 0.000 1.248 887 V CA 0.055 62.454 62.300 0.164 0.000 1.156 887 V CB -0.785 31.200 31.823 0.270 0.000 0.870 887 V HN 0.599 nan 8.190 nan 0.000 0.453 888 S N -0.525 115.242 115.700 0.110 0.000 3.797 888 S HA -0.112 4.090 4.470 -0.446 0.000 0.374 888 S C -0.106 174.527 174.600 0.054 0.000 0.970 888 S CA 0.665 58.914 58.200 0.081 0.000 1.177 888 S CB -1.667 61.579 63.200 0.077 0.000 0.891 888 S HN 0.769 nan 8.310 nan 0.000 0.491 889 V N 2.057 122.003 119.914 0.055 0.000 2.407 889 V HA 0.341 4.193 4.120 -0.446 0.000 0.291 889 V C 0.072 176.191 176.094 0.043 0.000 1.018 889 V CA -0.918 61.382 62.300 -0.000 0.000 0.842 889 V CB 1.877 33.704 31.823 0.006 0.000 0.996 889 V HN 0.397 nan 8.190 nan 0.000 0.426 890 D N 4.040 124.412 120.400 -0.047 0.000 2.304 890 D HA 0.400 4.772 4.640 -0.446 0.000 0.250 890 D C -0.822 175.411 176.300 -0.112 0.000 1.107 890 D CA 0.240 54.234 54.000 -0.009 0.000 0.885 890 D CB 1.657 42.440 40.800 -0.028 0.000 1.192 890 D HN 0.268 nan 8.370 nan 0.000 0.436 891 F N 2.013 121.926 119.950 -0.061 0.000 2.460 891 F HA 0.289 4.548 4.527 -0.447 0.000 0.341 891 F C -1.741 174.030 175.800 -0.047 0.000 1.130 891 F CA -1.866 56.100 58.000 -0.056 0.000 0.962 891 F CB 1.522 40.482 39.000 -0.066 0.000 1.171 891 F HN 0.032 nan 8.300 nan 0.000 0.436 892 P HA -0.014 nan 4.420 nan 0.000 0.271 892 P C 0.923 178.249 177.300 0.044 0.000 1.233 892 P CA 0.008 63.124 63.100 0.027 0.000 0.795 892 P CB 0.765 32.455 31.700 -0.017 0.000 0.936 893 E N 0.239 120.447 120.200 0.014 0.000 2.005 893 E HA -0.225 3.857 4.350 -0.446 0.000 0.198 893 E C 1.736 178.327 176.600 -0.014 0.000 1.010 893 E CA 1.620 58.023 56.400 0.004 0.000 0.825 893 E CB -0.321 29.375 29.700 -0.006 0.000 0.769 893 E HN 0.319 nan 8.360 nan 0.000 0.456 894 M N -0.303 119.273 119.600 -0.040 0.000 2.106 894 M HA -0.228 3.984 4.480 -0.446 0.000 0.259 894 M C 2.466 178.699 176.300 -0.111 0.000 1.068 894 M CA 1.308 56.558 55.300 -0.082 0.000 1.100 894 M CB -0.287 32.248 32.600 -0.108 0.000 1.351 894 M HN 0.316 nan 8.290 nan 0.000 0.404 895 M N 0.011 119.561 119.600 -0.083 0.000 2.073 895 M HA -0.180 4.032 4.480 -0.446 0.000 0.258 895 M C 2.476 178.808 176.300 0.053 0.000 1.070 895 M CA 2.135 57.406 55.300 -0.050 0.000 1.103 895 M CB -1.449 31.189 32.600 0.063 0.000 1.321 895 M HN 0.366 nan 8.290 nan 0.000 0.405 896 A N -0.924 121.949 122.820 0.088 0.000 1.969 896 A HA -0.169 3.883 4.320 -0.446 0.000 0.218 896 A C 2.125 179.690 177.584 -0.031 0.000 1.169 896 A CA 1.751 53.791 52.037 0.005 0.000 0.635 896 A CB -0.648 18.354 19.000 0.003 0.000 0.810 896 A HN 0.593 nan 8.150 nan 0.000 0.445 897 E N -0.401 119.785 120.200 -0.024 0.000 2.076 897 E HA -0.057 4.025 4.350 -0.446 0.000 0.190 897 E C 1.802 178.393 176.600 -0.015 0.000 0.979 897 E CA 0.819 57.205 56.400 -0.024 0.000 0.807 897 E CB -0.115 29.567 29.700 -0.030 0.000 0.761 897 E HN 0.678 nan 8.360 nan 0.000 0.454 898 I N 0.634 121.177 120.570 -0.045 0.000 2.353 898 I HA -0.211 3.691 4.170 -0.446 0.000 0.248 898 I C 2.095 178.273 176.117 0.102 0.000 1.119 898 I CA 0.767 62.052 61.300 -0.025 0.000 1.417 898 I CB -0.053 37.823 38.000 -0.206 0.000 1.078 898 I HN 0.154 nan 8.210 nan 0.000 0.421 899 I N 0.523 121.160 120.570 0.112 0.000 2.614 899 I HA -0.213 3.689 4.170 -0.446 0.000 0.258 899 I C 2.415 178.635 176.117 0.172 0.000 1.189 899 I CA 1.348 62.776 61.300 0.214 0.000 1.462 899 I CB -0.202 37.906 38.000 0.181 0.000 1.092 899 I HN 0.280 nan 8.210 nan 0.000 0.442 900 S N -1.044 114.703 115.700 0.079 0.000 2.503 900 S HA 0.113 4.315 4.470 -0.446 0.000 0.215 900 S C 1.469 176.129 174.600 0.100 0.000 1.003 900 S CA 0.061 58.302 58.200 0.068 0.000 0.910 900 S CB 0.265 63.458 63.200 -0.012 0.000 0.790 900 S HN 0.200 nan 8.310 nan 0.000 0.514 901 V N 0.471 120.444 119.914 0.098 0.000 2.996 901 V HA 0.135 3.987 4.120 -0.446 0.000 0.235 901 V C 2.389 178.561 176.094 0.131 0.000 1.205 901 V CA 0.300 62.656 62.300 0.093 0.000 1.225 901 V CB -0.107 31.752 31.823 0.059 0.000 0.995 901 V HN 0.256 nan 8.190 nan 0.000 0.484 902 Q N 0.358 120.260 119.800 0.170 0.000 2.061 902 Q HA 0.038 4.110 4.340 -0.446 0.000 0.195 902 Q C 2.387 178.529 176.000 0.236 0.000 0.967 902 Q CA 1.320 57.291 55.803 0.280 0.000 0.829 902 Q CB -0.790 28.133 28.738 0.308 0.000 0.900 902 Q HN 0.453 nan 8.270 nan 0.000 0.450 903 V N 2.335 122.388 119.914 0.232 0.000 2.282 903 V HA -0.232 3.620 4.120 -0.446 0.000 0.249 903 V C -0.660 175.439 176.094 0.008 0.000 1.057 903 V CA 2.313 64.694 62.300 0.134 0.000 1.032 903 V CB -1.820 30.178 31.823 0.291 0.000 0.645 903 V HN 0.219 nan 8.190 nan 0.000 0.447 904 P HA -0.183 nan 4.420 nan 0.000 0.216 904 P C 1.590 178.839 177.300 -0.086 0.000 1.153 904 P CA 1.525 64.598 63.100 -0.045 0.000 0.858 904 P CB -0.096 31.652 31.700 0.081 0.000 0.789 905 K N -0.942 119.430 120.400 -0.047 0.000 2.147 905 K HA -0.095 3.957 4.320 -0.446 0.000 0.205 905 K C 1.999 178.495 176.600 -0.173 0.000 1.049 905 K CA 1.137 57.367 56.287 -0.095 0.000 0.936 905 K CB -0.501 31.953 32.500 -0.077 0.000 0.722 905 K HN 0.222 nan 8.250 nan 0.000 0.446 906 I N 0.815 121.262 120.570 -0.204 0.000 2.233 906 I HA -0.228 3.674 4.170 -0.446 0.000 0.243 906 I C 1.933 177.938 176.117 -0.188 0.000 1.093 906 I CA 1.088 62.238 61.300 -0.251 0.000 1.380 906 I CB -0.196 37.583 38.000 -0.369 0.000 1.067 906 I HN 0.058 nan 8.210 nan 0.000 0.413 907 L N 0.423 121.530 121.223 -0.192 0.000 2.465 907 L HA -0.073 3.999 4.340 -0.446 0.000 0.224 907 L C 2.486 179.261 176.870 -0.157 0.000 1.145 907 L CA 0.981 55.713 54.840 -0.181 0.000 0.834 907 L CB -0.554 41.330 42.059 -0.290 0.000 0.944 907 L HN 0.330 nan 8.230 nan 0.000 0.451 908 S N -1.159 114.454 115.700 -0.145 0.000 2.486 908 S HA 0.222 4.424 4.470 -0.446 0.000 0.220 908 S C 1.555 176.103 174.600 -0.086 0.000 1.011 908 S CA 0.501 58.636 58.200 -0.108 0.000 0.921 908 S CB 0.762 63.907 63.200 -0.093 0.000 0.785 908 S HN 0.469 nan 8.310 nan 0.000 0.517 909 G N 1.339 110.081 108.800 -0.097 0.000 2.231 909 G HA2 -0.204 3.489 3.960 -0.446 0.000 0.206 909 G HA3 -0.204 3.489 3.960 -0.446 0.000 0.206 909 G C 0.986 175.828 174.900 -0.097 0.000 0.996 909 G CA 0.220 45.271 45.100 -0.082 0.000 0.645 909 G HN 0.293 nan 8.290 nan 0.000 0.498 910 K N 0.149 120.482 120.400 -0.113 0.000 2.032 910 K HA 0.070 4.122 4.320 -0.446 0.000 0.209 910 K C 1.226 177.715 176.600 -0.184 0.000 1.048 910 K CA 1.464 57.676 56.287 -0.125 0.000 0.927 910 K CB -0.411 32.019 32.500 -0.116 0.000 0.712 910 K HN 0.443 nan 8.250 nan 0.000 0.441 911 V N 2.530 122.287 119.914 -0.262 0.000 2.370 911 V HA 0.216 4.068 4.120 -0.446 0.000 0.283 911 V C -0.237 175.710 176.094 -0.244 0.000 1.023 911 V CA -0.660 61.421 62.300 -0.365 0.000 0.857 911 V CB 1.409 32.806 31.823 -0.710 0.000 0.985 911 V HN 0.112 nan 8.190 nan 0.000 0.443 912 K N 5.590 125.882 120.400 -0.180 0.000 2.324 912 K HA 0.562 4.614 4.320 -0.446 0.000 0.253 912 K C -2.777 173.763 176.600 -0.099 0.000 0.932 912 K CA -1.800 54.428 56.287 -0.099 0.000 0.799 912 K CB 2.449 34.923 32.500 -0.043 0.000 1.154 912 K HN 0.350 nan 8.250 nan 0.000 0.425 913 P HA 0.073 nan 4.420 nan 0.000 0.271 913 P C -0.644 176.524 177.300 -0.220 0.000 1.233 913 P CA -0.070 62.897 63.100 -0.222 0.000 0.789 913 P CB 0.511 31.966 31.700 -0.408 0.000 0.951 914 I N 1.759 122.162 120.570 -0.279 0.000 2.388 914 I HA 0.235 4.138 4.170 -0.446 0.000 0.281 914 I C -0.351 175.573 176.117 -0.322 0.000 1.046 914 I CA -0.607 60.572 61.300 -0.202 0.000 1.187 914 I CB 0.068 37.991 38.000 -0.129 0.000 1.351 914 I HN 0.273 nan 8.210 nan 0.000 0.472 915 Y N 4.289 124.517 120.300 -0.121 0.000 2.304 915 Y HA 0.207 4.488 4.550 -0.449 0.000 0.327 915 Y C 0.899 176.702 175.900 -0.162 0.000 1.209 915 Y CA -0.061 57.981 58.100 -0.097 0.000 1.299 915 Y CB 0.723 39.182 38.460 -0.000 0.000 1.249 915 Y HN 0.398 nan 8.280 nan 0.000 0.519 916 F N -0.276 119.702 119.950 0.047 0.000 2.149 916 F HA -0.080 4.179 4.527 -0.446 0.000 0.294 916 F C 1.150 176.788 175.800 -0.270 0.000 1.095 916 F CA 1.027 58.918 58.000 -0.182 0.000 1.276 916 F CB 0.092 38.845 39.000 -0.412 0.000 1.023 916 F HN 0.459 nan 8.300 nan 0.000 0.480 917 H N -0.717 118.513 119.070 0.266 0.000 2.502 917 H HA 0.304 4.595 4.556 -0.442 0.000 0.338 917 H C 0.199 175.576 175.328 0.081 0.000 1.155 917 H CA -0.566 55.570 56.048 0.148 0.000 1.237 917 H CB 0.983 30.794 29.762 0.081 0.000 1.534 917 H HN -0.074 nan 8.280 nan 0.000 0.523 918 T N 0.000 114.651 114.554 0.161 0.000 3.816 918 T HA 0.000 4.082 4.350 -0.446 0.000 0.228 918 T CA 0.000 62.129 62.100 0.048 0.000 1.349 918 T CB 0.000 68.897 68.868 0.048 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658