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 2ao6_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 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 0.000 177.337 177.300 0.061 0.000 1.155 671 P CA 0.000 63.131 63.100 0.052 0.000 0.800 671 P CB 0.000 31.724 31.700 0.040 0.000 0.726 672 I N -0.364 120.242 120.570 0.061 0.000 2.093 672 I HA -0.325 3.619 4.170 -0.377 0.000 0.239 672 I C 2.293 178.461 176.117 0.084 0.000 1.026 672 I CA 2.255 63.593 61.300 0.063 0.000 1.295 672 I CB -0.476 37.561 38.000 0.062 0.000 1.007 672 I HN 0.156 nan 8.210 nan 0.000 0.401 673 F N 1.389 121.319 119.950 -0.034 0.000 2.069 673 F HA -0.230 4.070 4.527 -0.378 0.000 0.298 673 F C 2.314 178.102 175.800 -0.020 0.000 1.113 673 F CA 1.752 59.721 58.000 -0.051 0.000 1.214 673 F CB -0.395 38.548 39.000 -0.095 0.000 0.978 673 F HN -0.105 nan 8.300 nan 0.000 0.474 674 L N -0.012 121.220 121.223 0.015 0.000 2.141 674 L HA -0.240 3.874 4.340 -0.377 0.000 0.209 674 L C 2.194 179.019 176.870 -0.075 0.000 1.094 674 L CA 0.994 55.796 54.840 -0.063 0.000 0.763 674 L CB -0.781 41.310 42.059 0.055 0.000 0.908 674 L HN 0.178 nan 8.230 nan 0.000 0.437 675 N N -0.292 118.388 118.700 -0.034 0.000 2.104 675 N HA -0.155 4.359 4.740 -0.377 0.000 0.190 675 N C 1.843 177.323 175.510 -0.050 0.000 1.024 675 N CA 1.223 54.260 53.050 -0.022 0.000 0.853 675 N CB -0.395 38.092 38.487 -0.001 0.000 1.008 675 N HN 0.098 nan 8.380 nan 0.000 0.424 676 V N 1.682 121.537 119.914 -0.098 0.000 2.270 676 V HA -0.153 3.741 4.120 -0.377 0.000 0.245 676 V C 2.415 178.434 176.094 -0.125 0.000 1.043 676 V CA 1.138 63.372 62.300 -0.111 0.000 1.014 676 V CB -0.555 31.185 31.823 -0.138 0.000 0.645 676 V HN 0.250 nan 8.190 nan 0.000 0.447 677 L N 0.202 121.285 121.223 -0.234 0.000 2.079 677 L HA -0.222 3.892 4.340 -0.377 0.000 0.210 677 L C 3.004 179.870 176.870 -0.007 0.000 1.081 677 L CA 2.184 56.941 54.840 -0.137 0.000 0.752 677 L CB -1.151 40.768 42.059 -0.233 0.000 0.896 677 L HN 0.578 nan 8.230 nan 0.000 0.433 678 E N 0.466 120.653 120.200 -0.021 0.000 2.072 678 E HA -0.120 4.004 4.350 -0.377 0.000 0.191 678 E C 2.285 178.909 176.600 0.040 0.000 0.985 678 E CA 1.317 57.730 56.400 0.023 0.000 0.801 678 E CB -0.653 29.058 29.700 0.019 0.000 0.750 678 E HN 0.570 nan 8.360 nan 0.000 0.452 679 A N 1.073 123.908 122.820 0.024 0.000 1.933 679 A HA 0.058 4.152 4.320 -0.377 0.000 0.218 679 A C 2.423 180.045 177.584 0.063 0.000 1.175 679 A CA 1.671 53.729 52.037 0.035 0.000 0.628 679 A CB -0.557 18.454 19.000 0.018 0.000 0.814 679 A HN 0.927 nan 8.150 nan 0.000 0.444 680 I N -2.780 117.841 120.570 0.085 0.000 3.728 680 I HA 0.198 4.142 4.170 -0.377 0.000 0.307 680 I C 0.550 176.826 176.117 0.265 0.000 1.276 680 I CA -0.010 61.382 61.300 0.153 0.000 1.285 680 I CB -0.268 37.803 38.000 0.118 0.000 1.038 680 I HN 0.102 nan 8.210 nan 0.000 0.445 681 E N 3.979 124.297 120.200 0.196 0.000 2.493 681 E HA 0.166 4.290 4.350 -0.377 0.000 0.255 681 E C -2.085 174.560 176.600 0.075 0.000 0.999 681 E CA -1.462 55.016 56.400 0.130 0.000 0.934 681 E CB 0.167 29.917 29.700 0.084 0.000 0.940 681 E HN 0.256 nan 8.360 nan 0.000 0.473 682 P HA 0.119 nan 4.420 nan 0.000 0.268 682 P C -0.042 177.223 177.300 -0.058 0.000 1.208 682 P CA 0.008 63.099 63.100 -0.015 0.000 0.777 682 P CB 0.906 32.548 31.700 -0.097 0.000 0.875 683 G N 0.561 109.314 108.800 -0.077 0.000 2.509 683 G HA2 0.341 4.075 3.960 -0.377 0.000 0.269 683 G HA3 0.341 4.075 3.960 -0.377 0.000 0.269 683 G C -0.542 174.288 174.900 -0.115 0.000 1.416 683 G CA -0.611 44.452 45.100 -0.063 0.000 1.052 683 G HN 0.401 nan 8.290 nan 0.000 0.542 684 V N -0.371 119.505 119.914 -0.064 0.000 2.655 684 V HA 0.253 4.147 4.120 -0.377 0.000 0.300 684 V C 0.107 176.153 176.094 -0.080 0.000 1.044 684 V CA -0.041 62.232 62.300 -0.045 0.000 1.095 684 V CB 1.133 32.958 31.823 0.004 0.000 0.952 684 V HN 0.344 nan 8.190 nan 0.000 0.485 685 V N 4.543 124.417 119.914 -0.067 0.000 2.444 685 V HA 0.347 4.241 4.120 -0.377 0.000 0.294 685 V C -0.038 176.062 176.094 0.011 0.000 1.022 685 V CA -0.559 61.712 62.300 -0.049 0.000 0.850 685 V CB 1.535 33.310 31.823 -0.080 0.000 0.992 685 V HN 1.000 nan 8.190 nan 0.000 0.426 686 C N 3.060 122.377 119.300 0.028 0.000 2.364 686 C HA 0.664 4.898 4.460 -0.377 0.000 0.356 686 C C 1.707 176.719 174.990 0.037 0.000 1.201 686 C CA 0.174 59.209 59.018 0.027 0.000 2.227 686 C CB 1.323 29.080 27.740 0.028 0.000 2.387 686 C HN 1.020 nan 8.230 nan 0.000 0.546 687 A N 1.020 123.860 122.820 0.033 0.000 2.030 687 A HA 0.447 4.541 4.320 -0.377 0.000 0.215 687 A C 1.695 179.312 177.584 0.055 0.000 1.164 687 A CA 1.082 53.142 52.037 0.039 0.000 0.697 687 A CB -0.764 18.251 19.000 0.025 0.000 0.827 687 A HN 2.135 nan 8.150 nan 0.000 0.457 688 G N -1.065 107.771 108.800 0.060 0.000 2.137 688 G HA2 -0.270 3.464 3.960 -0.377 0.000 0.237 688 G HA3 -0.270 3.464 3.960 -0.377 0.000 0.237 688 G C 0.035 174.972 174.900 0.062 0.000 1.002 688 G CA 0.461 45.589 45.100 0.048 0.000 0.702 688 G HN 1.003 nan 8.290 nan 0.000 0.515 689 H N 0.710 119.776 119.070 -0.008 0.000 2.652 689 H HA 0.500 4.831 4.556 -0.376 0.000 0.349 689 H C -0.085 175.241 175.328 -0.004 0.000 1.099 689 H CA 0.102 56.147 56.048 -0.007 0.000 1.417 689 H CB 1.143 30.906 29.762 0.001 0.000 1.457 689 H HN 0.081 nan 8.280 nan 0.000 0.568 690 D N 3.252 123.256 120.400 -0.660 0.000 2.441 690 D HA 0.030 4.444 4.640 -0.377 0.000 0.221 690 D C 0.080 176.104 176.300 -0.460 0.000 1.156 690 D CA -0.144 53.610 54.000 -0.411 0.000 0.896 690 D CB 0.040 40.673 40.800 -0.277 0.000 1.028 690 D HN 0.568 nan 8.370 nan 0.000 0.509 691 N N 2.990 121.589 118.700 -0.169 0.000 2.515 691 N HA -0.047 4.467 4.740 -0.377 0.000 0.185 691 N C 0.699 176.198 175.510 -0.019 0.000 1.109 691 N CA 0.172 53.217 53.050 -0.008 0.000 0.903 691 N CB 0.290 38.818 38.487 0.069 0.000 0.969 691 N HN 0.485 nan 8.380 nan 0.000 0.450 692 N N 0.611 119.279 118.700 -0.053 0.000 2.416 692 N HA -0.055 4.459 4.740 -0.377 0.000 0.177 692 N C 0.587 176.080 175.510 -0.029 0.000 1.036 692 N CA 0.358 53.389 53.050 -0.032 0.000 0.901 692 N CB 0.345 38.811 38.487 -0.034 0.000 0.976 692 N HN 0.276 nan 8.380 nan 0.000 0.444 693 Q N 1.679 121.450 119.800 -0.049 0.000 2.260 693 Q HA 0.275 4.389 4.340 -0.377 0.000 0.242 693 Q C -2.327 173.679 176.000 0.009 0.000 0.932 693 Q CA -1.699 54.087 55.803 -0.029 0.000 0.891 693 Q CB 0.937 29.642 28.738 -0.054 0.000 1.222 693 Q HN 0.074 nan 8.270 nan 0.000 0.453 694 P HA 0.062 nan 4.420 nan 0.000 0.271 694 P C -0.982 176.373 177.300 0.091 0.000 1.218 694 P CA -0.254 62.881 63.100 0.060 0.000 0.780 694 P CB 0.597 32.329 31.700 0.054 0.000 0.901 695 D N 0.935 121.418 120.400 0.138 0.000 2.455 695 D HA 0.165 4.579 4.640 -0.377 0.000 0.241 695 D C 0.575 176.937 176.300 0.102 0.000 1.138 695 D CA 0.796 54.874 54.000 0.131 0.000 0.877 695 D CB 0.338 41.227 40.800 0.148 0.000 1.187 695 D HN 0.402 nan 8.370 nan 0.000 0.451 696 S N 0.985 116.733 115.700 0.081 0.000 2.564 696 S HA 0.297 4.542 4.470 -0.377 0.000 0.274 696 S C 0.530 175.192 174.600 0.102 0.000 1.124 696 S CA -0.934 57.322 58.200 0.095 0.000 0.869 696 S CB 1.228 64.484 63.200 0.094 0.000 1.105 696 S HN 0.316 nan 8.310 nan 0.000 0.472 697 F N 2.673 122.618 119.950 -0.009 0.000 2.043 697 F HA -0.055 4.245 4.527 -0.378 0.000 0.297 697 F C 2.433 178.248 175.800 0.025 0.000 1.121 697 F CA 2.549 60.549 58.000 -0.001 0.000 1.199 697 F CB -0.924 38.077 39.000 0.001 0.000 0.968 697 F HN 0.830 nan 8.300 nan 0.000 0.478 698 A N 0.283 123.136 122.820 0.055 0.000 1.902 698 A HA -0.042 4.052 4.320 -0.377 0.000 0.217 698 A C 2.386 179.919 177.584 -0.085 0.000 1.181 698 A CA 1.926 53.925 52.037 -0.064 0.000 0.623 698 A CB -1.604 17.453 19.000 0.095 0.000 0.818 698 A HN 0.586 nan 8.150 nan 0.000 0.443 699 A N -0.388 122.429 122.820 -0.005 0.000 1.898 699 A HA 0.040 4.134 4.320 -0.377 0.000 0.216 699 A C 2.168 179.787 177.584 0.058 0.000 1.181 699 A CA 1.365 53.428 52.037 0.043 0.000 0.620 699 A CB -0.546 18.508 19.000 0.091 0.000 0.819 699 A HN 0.455 nan 8.150 nan 0.000 0.442 700 L N -0.635 120.585 121.223 -0.005 0.000 2.056 700 L HA -0.149 3.965 4.340 -0.377 0.000 0.207 700 L C 2.533 179.325 176.870 -0.131 0.000 1.078 700 L CA 1.015 55.809 54.840 -0.076 0.000 0.749 700 L CB -0.477 41.519 42.059 -0.106 0.000 0.901 700 L HN 0.361 nan 8.230 nan 0.000 0.433 701 L N -1.281 119.801 121.223 -0.237 0.000 2.109 701 L HA -0.144 3.970 4.340 -0.377 0.000 0.207 701 L C 2.678 179.389 176.870 -0.266 0.000 1.086 701 L CA 0.804 55.469 54.840 -0.292 0.000 0.760 701 L CB -0.399 41.383 42.059 -0.461 0.000 0.910 701 L HN 0.184 nan 8.230 nan 0.000 0.437 702 S N -0.679 114.900 115.700 -0.202 0.000 2.382 702 S HA -0.152 4.093 4.470 -0.377 0.000 0.228 702 S C 2.230 176.761 174.600 -0.115 0.000 1.027 702 S CA 1.420 59.524 58.200 -0.160 0.000 0.991 702 S CB -0.042 63.110 63.200 -0.080 0.000 0.823 702 S HN 0.327 nan 8.310 nan 0.000 0.469 703 S N 1.546 117.210 115.700 -0.059 0.000 2.368 703 S HA 0.073 4.317 4.470 -0.377 0.000 0.224 703 S C 1.799 176.329 174.600 -0.116 0.000 1.029 703 S CA 0.781 58.968 58.200 -0.021 0.000 0.988 703 S CB -0.376 62.878 63.200 0.089 0.000 0.838 703 S HN 0.353 nan 8.310 nan 0.000 0.462 704 L N 1.694 122.789 121.223 -0.213 0.000 2.042 704 L HA -0.170 3.944 4.340 -0.377 0.000 0.210 704 L C 2.219 178.967 176.870 -0.203 0.000 1.076 704 L CA 0.999 55.654 54.840 -0.308 0.000 0.749 704 L CB -0.663 41.126 42.059 -0.451 0.000 0.893 704 L HN 0.272 nan 8.230 nan 0.000 0.432 705 N N -0.194 118.377 118.700 -0.215 0.000 2.120 705 N HA -0.224 4.290 4.740 -0.377 0.000 0.188 705 N C 1.805 177.277 175.510 -0.063 0.000 1.024 705 N CA 1.268 54.206 53.050 -0.186 0.000 0.852 705 N CB -0.209 38.022 38.487 -0.426 0.000 1.003 705 N HN 0.292 nan 8.380 nan 0.000 0.424 706 E N 0.949 121.111 120.200 -0.063 0.000 2.072 706 E HA -0.091 4.034 4.350 -0.377 0.000 0.191 706 E C 1.847 178.461 176.600 0.024 0.000 0.985 706 E CA 0.540 56.935 56.400 -0.008 0.000 0.801 706 E CB -0.444 29.252 29.700 -0.006 0.000 0.750 706 E HN 0.219 nan 8.360 nan 0.000 0.452 707 L N -0.019 121.207 121.223 0.004 0.000 2.093 707 L HA 0.084 4.198 4.340 -0.377 0.000 0.208 707 L C 2.162 179.087 176.870 0.091 0.000 1.085 707 L CA 2.294 57.152 54.840 0.030 0.000 0.755 707 L CB -1.018 41.027 42.059 -0.023 0.000 0.904 707 L HN 0.246 nan 8.230 nan 0.000 0.435 708 G N -1.109 107.756 108.800 0.108 0.000 2.418 708 G HA2 -0.343 3.391 3.960 -0.377 0.000 0.217 708 G HA3 -0.343 3.391 3.960 -0.377 0.000 0.217 708 G C 1.480 176.592 174.900 0.353 0.000 1.158 708 G CA 0.886 46.162 45.100 0.293 0.000 0.771 708 G HN 0.492 nan 8.290 nan 0.000 0.545 709 E N 0.577 120.892 120.200 0.191 0.000 2.051 709 E HA -0.077 4.047 4.350 -0.377 0.000 0.192 709 E C 2.621 179.280 176.600 0.098 0.000 0.991 709 E CA 0.981 57.440 56.400 0.097 0.000 0.799 709 E CB -0.181 29.549 29.700 0.050 0.000 0.748 709 E HN 0.414 nan 8.360 nan 0.000 0.449 710 R N -0.079 120.490 120.500 0.116 0.000 2.091 710 R HA -0.133 3.981 4.340 -0.377 0.000 0.238 710 R C 2.606 179.047 176.300 0.235 0.000 1.136 710 R CA 1.760 57.945 56.100 0.143 0.000 0.959 710 R CB -0.274 30.111 30.300 0.142 0.000 0.856 710 R HN 0.368 nan 8.270 nan 0.000 0.437 711 Q N 0.292 120.238 119.800 0.242 0.000 2.172 711 Q HA -0.122 3.992 4.340 -0.377 0.000 0.200 711 Q C 2.131 178.304 176.000 0.289 0.000 0.964 711 Q CA 0.795 56.762 55.803 0.274 0.000 0.855 711 Q CB -0.086 28.788 28.738 0.227 0.000 0.918 711 Q HN 0.179 nan 8.270 nan 0.000 0.444 712 L N 0.364 121.746 121.223 0.265 0.000 2.046 712 L HA -0.147 3.967 4.340 -0.377 0.000 0.208 712 L C 2.081 178.980 176.870 0.049 0.000 1.077 712 L CA 1.428 56.330 54.840 0.103 0.000 0.747 712 L CB -0.546 41.385 42.059 -0.213 0.000 0.896 712 L HN -0.048 nan 8.230 nan 0.000 0.432 713 V N -0.312 119.617 119.914 0.024 0.000 2.287 713 V HA -0.329 3.565 4.120 -0.377 0.000 0.248 713 V C 2.598 178.654 176.094 -0.064 0.000 1.053 713 V CA 2.036 64.303 62.300 -0.054 0.000 1.027 713 V CB -0.991 30.761 31.823 -0.118 0.000 0.646 713 V HN 0.573 nan 8.190 nan 0.000 0.447 714 H N -0.787 118.325 119.070 0.069 0.000 2.423 714 H HA -0.044 4.286 4.556 -0.376 0.000 0.297 714 H C 2.376 177.778 175.328 0.124 0.000 1.075 714 H CA 1.662 57.758 56.048 0.081 0.000 1.342 714 H CB -0.048 29.747 29.762 0.055 0.000 1.395 714 H HN 0.311 nan 8.280 nan 0.000 0.530 715 V N 0.590 120.644 119.914 0.235 0.000 2.407 715 V HA -0.189 3.705 4.120 -0.377 0.000 0.248 715 V C 2.705 178.954 176.094 0.258 0.000 1.055 715 V CA 1.088 63.551 62.300 0.272 0.000 1.049 715 V CB -0.464 31.513 31.823 0.257 0.000 0.662 715 V HN 0.173 nan 8.190 nan 0.000 0.455 716 V N -0.107 119.882 119.914 0.125 0.000 2.307 716 V HA -0.261 3.634 4.120 -0.377 0.000 0.245 716 V C 2.371 178.485 176.094 0.033 0.000 1.045 716 V CA 2.033 64.361 62.300 0.047 0.000 1.024 716 V CB -0.728 31.106 31.823 0.017 0.000 0.651 716 V HN 0.541 nan 8.190 nan 0.000 0.449 717 K N -1.000 119.440 120.400 0.067 0.000 2.097 717 K HA -0.234 3.860 4.320 -0.377 0.000 0.206 717 K C 1.915 178.576 176.600 0.102 0.000 1.049 717 K CA 1.944 58.270 56.287 0.065 0.000 0.933 717 K CB -0.308 32.228 32.500 0.060 0.000 0.717 717 K HN 0.642 nan 8.250 nan 0.000 0.442 718 W N 1.610 122.885 121.300 -0.042 0.000 2.380 718 W HA -0.125 4.309 4.660 -0.376 0.000 0.317 718 W C 2.227 178.650 176.519 -0.161 0.000 1.196 718 W CA 1.820 59.128 57.345 -0.062 0.000 1.307 718 W CB -0.563 28.877 29.460 -0.033 0.000 1.157 718 W HN 0.031 nan 8.180 nan 0.000 0.483 719 A N 0.852 123.425 122.820 -0.412 0.000 1.940 719 A HA -0.255 3.839 4.320 -0.377 0.000 0.219 719 A C 1.935 178.921 177.584 -0.997 0.000 1.176 719 A CA 2.197 53.604 52.037 -1.049 0.000 0.631 719 A CB -0.838 17.573 19.000 -0.982 0.000 0.814 719 A HN 0.437 nan 8.150 nan 0.000 0.446 720 K N -0.620 119.505 120.400 -0.459 0.000 2.209 720 K HA -0.028 4.066 4.320 -0.377 0.000 0.204 720 K C 1.649 178.220 176.600 -0.049 0.000 1.048 720 K CA 1.021 57.246 56.287 -0.102 0.000 0.940 720 K CB -0.199 32.306 32.500 0.009 0.000 0.729 720 K HN 0.461 nan 8.250 nan 0.000 0.451 721 A N 0.607 123.333 122.820 -0.156 0.000 2.387 721 A HA 0.192 4.286 4.320 -0.377 0.000 0.234 721 A C 0.463 177.967 177.584 -0.132 0.000 1.253 721 A CA -0.265 51.716 52.037 -0.094 0.000 0.894 721 A CB 0.071 19.034 19.000 -0.062 0.000 0.963 721 A HN 0.068 nan 8.150 nan 0.000 0.508 722 L N 1.040 122.124 121.223 -0.231 0.000 2.397 722 L HA 0.235 4.349 4.340 -0.377 0.000 0.271 722 L C -2.245 174.703 176.870 0.130 0.000 1.148 722 L CA -1.932 52.826 54.840 -0.137 0.000 0.825 722 L CB 0.631 42.524 42.059 -0.276 0.000 1.117 722 L HN 0.038 nan 8.230 nan 0.000 0.456 723 P HA 0.003 nan 4.420 nan 0.000 0.261 723 P C 0.704 178.188 177.300 0.306 0.000 1.183 723 P CA 0.812 64.053 63.100 0.235 0.000 0.761 723 P CB 0.626 32.481 31.700 0.258 0.000 0.785 724 G N 2.852 111.773 108.800 0.201 0.000 2.189 724 G HA2 -0.390 3.344 3.960 -0.377 0.000 0.267 724 G HA3 -0.390 3.344 3.960 -0.377 0.000 0.267 724 G C 0.854 175.861 174.900 0.180 0.000 0.975 724 G CA 0.306 45.504 45.100 0.164 0.000 0.644 724 G HN 0.504 nan 8.290 nan 0.000 0.537 725 F N 1.742 121.754 119.950 0.102 0.000 2.126 725 F HA 0.015 4.316 4.527 -0.377 0.000 0.299 725 F C 2.570 178.419 175.800 0.081 0.000 1.096 725 F CA 2.151 60.214 58.000 0.105 0.000 1.255 725 F CB -0.047 38.999 39.000 0.077 0.000 0.997 725 F HN 0.161 nan 8.300 nan 0.000 0.479 726 R N 0.502 121.063 120.500 0.101 0.000 2.339 726 R HA -0.054 4.061 4.340 -0.377 0.000 0.199 726 R C 1.354 177.626 176.300 -0.046 0.000 1.018 726 R CA 0.839 56.932 56.100 -0.012 0.000 1.036 726 R CB -1.069 29.277 30.300 0.076 0.000 0.899 726 R HN 0.555 nan 8.270 nan 0.000 0.473 727 N N 0.359 119.058 118.700 -0.002 0.000 2.457 727 N HA 0.022 4.536 4.740 -0.377 0.000 0.180 727 N C 0.262 175.803 175.510 0.051 0.000 1.050 727 N CA -0.009 53.089 53.050 0.080 0.000 0.906 727 N CB 0.199 38.788 38.487 0.169 0.000 0.968 727 N HN 0.037 nan 8.380 nan 0.000 0.445 728 L N 0.976 122.150 121.223 -0.081 0.000 2.452 728 L HA 0.078 4.192 4.340 -0.377 0.000 0.267 728 L C 0.657 177.447 176.870 -0.134 0.000 1.188 728 L CA -0.390 54.393 54.840 -0.095 0.000 0.821 728 L CB 0.324 42.255 42.059 -0.213 0.000 1.102 728 L HN 0.223 nan 8.230 nan 0.000 0.470 729 H N 0.518 119.488 119.070 -0.166 0.000 2.897 729 H HA -0.049 4.281 4.556 -0.377 0.000 0.347 729 H C 0.746 175.994 175.328 -0.133 0.000 1.068 729 H CA 0.510 56.464 56.048 -0.156 0.000 1.426 729 H CB 1.115 30.795 29.762 -0.137 0.000 1.410 729 H HN 0.368 nan 8.280 nan 0.000 0.597 730 V N 3.588 123.128 119.914 -0.623 0.000 2.392 730 V HA -0.264 3.630 4.120 -0.377 0.000 0.249 730 V C 1.267 177.274 176.094 -0.145 0.000 1.059 730 V CA 2.628 64.722 62.300 -0.344 0.000 1.051 730 V CB -0.326 31.296 31.823 -0.334 0.000 0.658 730 V HN 0.878 nan 8.190 nan 0.000 0.455 731 D N -0.215 120.191 120.400 0.010 0.000 2.219 731 D HA -0.115 4.299 4.640 -0.377 0.000 0.205 731 D C 1.799 178.155 176.300 0.093 0.000 0.970 731 D CA 1.341 55.423 54.000 0.137 0.000 0.851 731 D CB -0.243 40.709 40.800 0.255 0.000 0.943 731 D HN 0.533 nan 8.370 nan 0.000 0.488 732 D N 0.276 120.747 120.400 0.118 0.000 2.194 732 D HA -0.051 4.363 4.640 -0.377 0.000 0.204 732 D C 2.033 178.358 176.300 0.042 0.000 0.964 732 D CA 0.421 54.461 54.000 0.068 0.000 0.846 732 D CB -0.089 40.763 40.800 0.086 0.000 0.962 732 D HN 0.294 nan 8.370 nan 0.000 0.490 733 Q N -0.246 119.530 119.800 -0.039 0.000 2.050 733 Q HA -0.091 4.023 4.340 -0.377 0.000 0.202 733 Q C 2.161 178.252 176.000 0.152 0.000 0.980 733 Q CA 0.933 56.715 55.803 -0.035 0.000 0.840 733 Q CB -0.007 28.637 28.738 -0.157 0.000 0.898 733 Q HN 0.219 nan 8.270 nan 0.000 0.424 734 M N -0.024 119.607 119.600 0.051 0.000 2.080 734 M HA -0.163 4.091 4.480 -0.377 0.000 0.260 734 M C 2.336 178.590 176.300 -0.076 0.000 1.068 734 M CA 1.550 56.853 55.300 0.005 0.000 1.109 734 M CB -1.092 31.490 32.600 -0.030 0.000 1.342 734 M HN 0.260 nan 8.290 nan 0.000 0.405 735 A N 0.581 123.334 122.820 -0.112 0.000 1.851 735 A HA -0.134 3.960 4.320 -0.377 0.000 0.216 735 A C 2.260 179.658 177.584 -0.310 0.000 1.195 735 A CA 2.678 54.518 52.037 -0.329 0.000 0.622 735 A CB -1.347 17.576 19.000 -0.127 0.000 0.831 735 A HN 0.416 nan 8.150 nan 0.000 0.444 736 V N -1.552 118.391 119.914 0.048 0.000 2.407 736 V HA -0.230 3.664 4.120 -0.377 0.000 0.248 736 V C 2.237 178.428 176.094 0.163 0.000 1.055 736 V CA 2.041 64.466 62.300 0.208 0.000 1.049 736 V CB -0.960 31.098 31.823 0.392 0.000 0.662 736 V HN 0.494 nan 8.190 nan 0.000 0.455 737 I N 0.195 120.848 120.570 0.139 0.000 2.179 737 I HA -0.246 3.698 4.170 -0.377 0.000 0.242 737 I C 3.024 179.201 176.117 0.099 0.000 1.088 737 I CA 2.125 63.502 61.300 0.129 0.000 1.357 737 I CB -0.445 37.620 38.000 0.109 0.000 1.051 737 I HN 0.352 nan 8.210 nan 0.000 0.409 738 Q N -0.407 119.362 119.800 -0.051 0.000 2.167 738 Q HA -0.193 3.921 4.340 -0.377 0.000 0.202 738 Q C 2.017 178.077 176.000 0.099 0.000 0.970 738 Q CA 1.448 57.206 55.803 -0.075 0.000 0.855 738 Q CB -0.028 28.556 28.738 -0.258 0.000 0.911 738 Q HN 0.521 nan 8.270 nan 0.000 0.438 739 Y N -0.651 119.747 120.300 0.164 0.000 2.314 739 Y HA 0.049 4.373 4.550 -0.377 0.000 0.294 739 Y C 2.369 178.402 175.900 0.222 0.000 1.119 739 Y CA 0.361 58.552 58.100 0.152 0.000 1.179 739 Y CB -0.074 38.432 38.460 0.077 0.000 1.025 739 Y HN -0.049 nan 8.280 nan 0.000 0.541 740 S N -0.847 115.065 115.700 0.354 0.000 2.496 740 S HA -0.113 4.131 4.470 -0.377 0.000 0.224 740 S C 1.558 176.327 174.600 0.281 0.000 0.996 740 S CA 0.253 58.611 58.200 0.263 0.000 0.927 740 S CB -0.473 62.832 63.200 0.175 0.000 0.774 740 S HN 0.649 nan 8.310 nan 0.000 0.524 741 W N 2.769 124.154 121.300 0.140 0.000 2.290 741 W HA -0.345 4.091 4.660 -0.373 0.000 0.323 741 W C 1.941 178.525 176.519 0.108 0.000 1.260 741 W CA 2.196 59.611 57.345 0.117 0.000 1.266 741 W CB -0.741 28.793 29.460 0.123 0.000 1.149 741 W HN 0.300 nan 8.180 nan 0.000 0.482 742 M N 1.341 120.852 119.600 -0.149 0.000 2.065 742 M HA 0.011 4.265 4.480 -0.377 0.000 0.259 742 M C 2.302 178.444 176.300 -0.263 0.000 1.069 742 M CA 2.778 57.792 55.300 -0.476 0.000 1.110 742 M CB -1.457 30.859 32.600 -0.473 0.000 1.328 742 M HN 0.108 nan 8.290 nan 0.000 0.405 743 G N -0.181 108.556 108.800 -0.104 0.000 2.418 743 G HA2 -0.177 3.557 3.960 -0.377 0.000 0.217 743 G HA3 -0.177 3.557 3.960 -0.377 0.000 0.217 743 G C 1.538 176.439 174.900 0.001 0.000 1.158 743 G CA 1.144 46.215 45.100 -0.049 0.000 0.771 743 G HN 0.502 nan 8.290 nan 0.000 0.545 744 L N -0.193 121.031 121.223 0.001 0.000 2.046 744 L HA -0.086 4.028 4.340 -0.377 0.000 0.208 744 L C 3.140 180.022 176.870 0.021 0.000 1.077 744 L CA 1.183 56.032 54.840 0.015 0.000 0.747 744 L CB -0.319 41.746 42.059 0.010 0.000 0.896 744 L HN 0.239 nan 8.230 nan 0.000 0.432 745 M N -1.194 118.368 119.600 -0.064 0.000 2.132 745 M HA -0.175 4.079 4.480 -0.377 0.000 0.263 745 M C 2.317 178.616 176.300 -0.002 0.000 1.065 745 M CA 1.313 56.573 55.300 -0.066 0.000 1.122 745 M CB -0.379 32.095 32.600 -0.211 0.000 1.365 745 M HN 0.093 nan 8.290 nan 0.000 0.411 746 V N -0.080 119.830 119.914 -0.007 0.000 2.343 746 V HA -0.263 3.631 4.120 -0.377 0.000 0.247 746 V C 2.144 178.342 176.094 0.173 0.000 1.051 746 V CA 1.826 64.152 62.300 0.043 0.000 1.036 746 V CB -0.754 31.077 31.823 0.013 0.000 0.654 746 V HN 0.319 nan 8.190 nan 0.000 0.451 747 F N 1.307 121.306 119.950 0.082 0.000 2.102 747 F HA -0.106 4.193 4.527 -0.380 0.000 0.298 747 F C 2.313 178.308 175.800 0.325 0.000 1.105 747 F CA 1.356 59.498 58.000 0.237 0.000 1.239 747 F CB -0.648 38.465 39.000 0.188 0.000 0.991 747 F HN 0.074 nan 8.300 nan 0.000 0.474 748 A N 0.254 123.252 122.820 0.297 0.000 1.902 748 A HA -0.206 3.888 4.320 -0.377 0.000 0.217 748 A C 2.324 179.938 177.584 0.049 0.000 1.181 748 A CA 1.711 53.881 52.037 0.222 0.000 0.623 748 A CB -0.856 18.230 19.000 0.144 0.000 0.818 748 A HN 0.476 nan 8.150 nan 0.000 0.443 749 M N 0.202 119.816 119.600 0.025 0.000 2.159 749 M HA -0.107 4.147 4.480 -0.377 0.000 0.263 749 M C 2.037 178.270 176.300 -0.111 0.000 1.063 749 M CA 1.943 57.205 55.300 -0.062 0.000 1.110 749 M CB -1.330 31.210 32.600 -0.099 0.000 1.374 749 M HN 0.389 nan 8.290 nan 0.000 0.411 750 G N -0.445 108.340 108.800 -0.025 0.000 2.422 750 G HA2 -0.279 3.455 3.960 -0.377 0.000 0.218 750 G HA3 -0.279 3.455 3.960 -0.377 0.000 0.218 750 G C 1.459 176.303 174.900 -0.093 0.000 1.146 750 G CA 0.580 45.712 45.100 0.052 0.000 0.769 750 G HN 0.709 nan 8.290 nan 0.000 0.547 751 W N 1.438 122.335 121.300 -0.672 0.000 2.409 751 W HA 0.005 4.436 4.660 -0.381 0.000 0.299 751 W C 2.499 178.607 176.519 -0.686 0.000 1.203 751 W CA 0.837 57.460 57.345 -1.203 0.000 1.298 751 W CB -0.065 28.263 29.460 -1.887 0.000 1.127 751 W HN 0.150 nan 8.180 nan 0.000 0.528 752 R N 0.314 120.533 120.500 -0.469 0.000 2.091 752 R HA -0.139 3.976 4.340 -0.377 0.000 0.238 752 R C 2.453 178.420 176.300 -0.556 0.000 1.136 752 R CA 2.005 57.800 56.100 -0.507 0.000 0.959 752 R CB -0.654 29.505 30.300 -0.235 0.000 0.856 752 R HN 0.066 nan 8.270 nan 0.000 0.437 753 S N 0.741 116.231 115.700 -0.349 0.000 2.368 753 S HA -0.155 4.089 4.470 -0.377 0.000 0.225 753 S C 1.503 175.914 174.600 -0.314 0.000 1.030 753 S CA 1.245 59.288 58.200 -0.262 0.000 0.999 753 S CB -0.351 62.744 63.200 -0.174 0.000 0.844 753 S HN 0.307 nan 8.310 nan 0.000 0.459 754 F N 3.141 122.798 119.950 -0.488 0.000 2.075 754 F HA -0.174 4.131 4.527 -0.371 0.000 0.297 754 F C 2.685 178.117 175.800 -0.613 0.000 1.113 754 F CA 2.031 59.725 58.000 -0.511 0.000 1.218 754 F CB -1.274 37.401 39.000 -0.543 0.000 0.984 754 F HN 0.299 nan 8.300 nan 0.000 0.472 755 T N -1.771 112.067 114.554 -1.195 0.000 2.995 755 T HA -0.077 4.047 4.350 -0.377 0.000 0.269 755 T C 1.598 175.805 174.700 -0.822 0.000 1.091 755 T CA 1.322 62.693 62.100 -1.215 0.000 1.128 755 T CB -0.466 67.675 68.868 -1.211 0.000 0.891 755 T HN 0.321 nan 8.240 nan 0.000 0.492 756 N N 1.112 119.368 118.700 -0.741 0.000 2.415 756 N HA 0.111 4.625 4.740 -0.377 0.000 0.174 756 N C 1.259 176.514 175.510 -0.425 0.000 1.048 756 N CA 1.188 53.856 53.050 -0.637 0.000 0.895 756 N CB 1.116 38.987 38.487 -1.025 0.000 1.036 756 N HN 0.578 nan 8.380 nan 0.000 0.449 757 V N -2.596 117.098 119.914 -0.367 0.000 3.265 757 V HA 0.341 4.235 4.120 -0.377 0.000 0.346 757 V C 0.156 176.127 176.094 -0.206 0.000 1.447 757 V CA -0.586 61.586 62.300 -0.214 0.000 1.179 757 V CB -0.472 31.298 31.823 -0.088 0.000 1.103 757 V HN 0.045 nan 8.190 nan 0.000 0.530 758 N N 2.037 120.554 118.700 -0.305 0.000 2.716 758 N HA -0.281 4.233 4.740 -0.377 0.000 0.250 758 N C 0.653 176.092 175.510 -0.118 0.000 1.033 758 N CA 1.163 54.071 53.050 -0.237 0.000 0.727 758 N CB -1.360 37.020 38.487 -0.178 0.000 0.950 758 N HN 1.120 nan 8.380 nan 0.000 0.541 759 S N -4.925 110.703 115.700 -0.121 0.000 3.127 759 S HA -0.332 3.912 4.470 -0.377 0.000 0.281 759 S C 1.754 176.303 174.600 -0.086 0.000 1.293 759 S CA 2.026 60.164 58.200 -0.103 0.000 1.156 759 S CB -2.018 61.104 63.200 -0.129 0.000 1.389 759 S HN 1.032 nan 8.310 nan 0.000 0.672 760 R N -0.141 120.317 120.500 -0.070 0.000 2.096 760 R HA 0.352 4.466 4.340 -0.377 0.000 0.235 760 R C 0.954 177.247 176.300 -0.013 0.000 1.127 760 R CA 1.993 58.072 56.100 -0.035 0.000 0.968 760 R CB -0.571 29.711 30.300 -0.030 0.000 0.861 760 R HN 0.652 nan 8.270 nan 0.000 0.440 761 M N -1.510 118.080 119.600 -0.017 0.000 2.716 761 M HA 0.513 4.767 4.480 -0.377 0.000 0.278 761 M C -1.210 175.063 176.300 -0.045 0.000 1.281 761 M CA -0.854 54.451 55.300 0.008 0.000 0.814 761 M CB 2.623 35.253 32.600 0.050 0.000 1.719 761 M HN -0.012 nan 8.290 nan 0.000 0.457 762 L N 1.580 122.757 121.223 -0.077 0.000 2.261 762 L HA 0.268 4.382 4.340 -0.377 0.000 0.289 762 L C -1.058 175.617 176.870 -0.324 0.000 1.059 762 L CA -0.288 54.355 54.840 -0.328 0.000 0.816 762 L CB 0.059 41.756 42.059 -0.604 0.000 1.191 762 L HN 0.588 nan 8.230 nan 0.000 0.431 763 Y N 3.627 123.703 120.300 -0.374 0.000 2.667 763 Y HA 0.103 4.427 4.550 -0.377 0.000 0.340 763 Y C 0.867 176.615 175.900 -0.253 0.000 1.303 763 Y CA -0.077 57.880 58.100 -0.237 0.000 1.769 763 Y CB -0.112 38.225 38.460 -0.204 0.000 1.804 763 Y HN 0.485 nan 8.280 nan 0.000 0.451 764 F N 1.991 121.855 119.950 -0.144 0.000 2.134 764 F HA 0.017 4.320 4.527 -0.373 0.000 0.299 764 F C 1.438 177.157 175.800 -0.136 0.000 1.097 764 F CA 1.178 59.076 58.000 -0.169 0.000 1.264 764 F CB -0.261 38.568 39.000 -0.285 0.000 1.001 764 F HN 0.379 nan 8.300 nan 0.000 0.479 765 A N -2.043 120.721 122.820 -0.093 0.000 2.601 765 A HA 0.502 4.596 4.320 -0.377 0.000 0.291 765 A C -2.143 175.131 177.584 -0.517 0.000 1.075 765 A CA -1.011 50.928 52.037 -0.163 0.000 0.671 765 A CB 0.245 19.221 19.000 -0.041 0.000 1.277 765 A HN -0.155 nan 8.150 nan 0.000 0.417 766 P HA -0.133 nan 4.420 nan 0.000 0.217 766 P C 0.400 177.562 177.300 -0.231 0.000 1.148 766 P CA 1.936 64.834 63.100 -0.337 0.000 0.828 766 P CB 0.111 31.803 31.700 -0.012 0.000 0.783 767 D N -1.933 118.394 120.400 -0.121 0.000 2.368 767 D HA 0.094 4.508 4.640 -0.377 0.000 0.218 767 D C 0.120 176.428 176.300 0.014 0.000 1.112 767 D CA -0.069 53.915 54.000 -0.026 0.000 0.834 767 D CB -0.222 40.594 40.800 0.026 0.000 0.953 767 D HN 0.101 nan 8.370 nan 0.000 0.505 768 L N 1.135 122.322 121.223 -0.060 0.000 2.457 768 L HA 0.284 4.398 4.340 -0.377 0.000 0.259 768 L C -1.556 175.363 176.870 0.081 0.000 1.377 768 L CA -0.686 54.160 54.840 0.010 0.000 0.887 768 L CB 1.435 43.488 42.059 -0.011 0.000 1.085 768 L HN -0.219 nan 8.230 nan 0.000 0.509 769 V N 2.878 122.828 119.914 0.059 0.000 2.394 769 V HA 0.427 4.321 4.120 -0.377 0.000 0.282 769 V C -0.214 176.062 176.094 0.303 0.000 1.031 769 V CA -0.386 61.962 62.300 0.079 0.000 0.881 769 V CB 1.260 33.057 31.823 -0.043 0.000 0.982 769 V HN 0.296 nan 8.190 nan 0.000 0.451 770 F N 5.290 125.277 119.950 0.063 0.000 2.404 770 F HA 0.445 4.746 4.527 -0.378 0.000 0.358 770 F C 0.664 176.504 175.800 0.067 0.000 1.120 770 F CA -1.067 56.996 58.000 0.105 0.000 1.144 770 F CB 1.024 40.163 39.000 0.233 0.000 1.133 770 F HN 0.694 nan 8.300 nan 0.000 0.495 771 N N 1.710 120.499 118.700 0.149 0.000 2.538 771 N HA 0.194 4.708 4.740 -0.377 0.000 0.292 771 N C 0.717 176.325 175.510 0.163 0.000 1.262 771 N CA -0.580 52.549 53.050 0.132 0.000 0.976 771 N CB 0.384 38.932 38.487 0.101 0.000 1.161 771 N HN 0.404 nan 8.380 nan 0.000 0.598 772 E N -0.920 119.388 120.200 0.181 0.000 2.118 772 E HA -0.234 3.890 4.350 -0.377 0.000 0.195 772 E C 1.260 178.001 176.600 0.235 0.000 0.992 772 E CA 1.225 57.774 56.400 0.248 0.000 0.804 772 E CB -0.426 29.410 29.700 0.227 0.000 0.741 772 E HN 0.636 nan 8.360 nan 0.000 0.458 773 Y N 1.802 122.137 120.300 0.058 0.000 2.165 773 Y HA -0.201 4.122 4.550 -0.378 0.000 0.286 773 Y C 2.313 178.222 175.900 0.016 0.000 1.155 773 Y CA 1.734 59.852 58.100 0.031 0.000 1.164 773 Y CB -0.078 38.377 38.460 -0.007 0.000 0.978 773 Y HN -0.114 nan 8.280 nan 0.000 0.513 774 R N -0.764 119.657 120.500 -0.133 0.000 2.090 774 R HA -0.132 3.982 4.340 -0.377 0.000 0.228 774 R C 2.355 178.448 176.300 -0.346 0.000 1.110 774 R CA 1.637 57.445 56.100 -0.487 0.000 0.973 774 R CB -0.309 29.433 30.300 -0.929 0.000 0.869 774 R HN 0.410 nan 8.270 nan 0.000 0.440 775 M N -0.947 118.671 119.600 0.030 0.000 2.108 775 M HA -0.227 4.027 4.480 -0.377 0.000 0.261 775 M C 2.174 178.647 176.300 0.289 0.000 1.066 775 M CA 1.787 57.284 55.300 0.328 0.000 1.107 775 M CB -0.379 32.477 32.600 0.426 0.000 1.356 775 M HN 0.252 nan 8.290 nan 0.000 0.406 776 H N 0.110 119.237 119.070 0.096 0.000 2.372 776 H HA -0.085 4.244 4.556 -0.377 0.000 0.301 776 H C 1.972 177.253 175.328 -0.078 0.000 1.065 776 H CA 1.606 57.645 56.048 -0.015 0.000 1.364 776 H CB 0.185 29.851 29.762 -0.159 0.000 1.406 776 H HN -0.006 nan 8.280 nan 0.000 0.521 777 K N 0.473 120.744 120.400 -0.215 0.000 2.147 777 K HA -0.092 4.002 4.320 -0.377 0.000 0.205 777 K C 2.223 178.816 176.600 -0.012 0.000 1.049 777 K CA 1.433 57.584 56.287 -0.226 0.000 0.936 777 K CB -0.391 31.882 32.500 -0.379 0.000 0.722 777 K HN 0.417 nan 8.250 nan 0.000 0.446 778 S N -0.135 115.574 115.700 0.015 0.000 2.561 778 S HA -0.006 4.239 4.470 -0.377 0.000 0.225 778 S C 0.422 175.214 174.600 0.321 0.000 0.977 778 S CA 0.360 58.659 58.200 0.164 0.000 0.926 778 S CB -0.356 62.956 63.200 0.187 0.000 0.769 778 S HN 0.381 nan 8.310 nan 0.000 0.533 779 R N -0.725 119.881 120.500 0.177 0.000 3.875 779 R HA -0.122 3.992 4.340 -0.377 0.000 0.321 779 R C 0.008 176.437 176.300 0.214 0.000 1.196 779 R CA 1.405 57.617 56.100 0.188 0.000 0.868 779 R CB -2.357 28.132 30.300 0.315 0.000 1.333 779 R HN 0.511 nan 8.270 nan 0.000 0.522 780 M N -0.836 118.800 119.600 0.060 0.000 2.589 780 M HA 0.097 4.351 4.480 -0.377 0.000 0.344 780 M C 0.912 177.216 176.300 0.008 0.000 1.168 780 M CA -0.171 55.023 55.300 -0.177 0.000 0.956 780 M CB 0.248 32.581 32.600 -0.444 0.000 1.370 780 M HN 0.155 nan 8.290 nan 0.000 0.518 781 Y N 1.963 122.275 120.300 0.021 0.000 2.040 781 Y HA -0.390 3.935 4.550 -0.375 0.000 0.275 781 Y C 2.662 178.594 175.900 0.054 0.000 1.171 781 Y CA 2.745 60.885 58.100 0.067 0.000 1.123 781 Y CB -0.323 38.200 38.460 0.105 0.000 0.963 781 Y HN 0.440 nan 8.280 nan 0.000 0.493 782 S N -0.506 115.233 115.700 0.066 0.000 2.370 782 S HA -0.310 3.934 4.470 -0.377 0.000 0.226 782 S C 1.772 176.319 174.600 -0.089 0.000 1.033 782 S CA 1.633 59.822 58.200 -0.019 0.000 1.011 782 S CB -0.701 62.550 63.200 0.084 0.000 0.852 782 S HN 0.592 nan 8.310 nan 0.000 0.457 783 Q N 0.645 120.399 119.800 -0.077 0.000 2.079 783 Q HA 0.088 4.202 4.340 -0.377 0.000 0.200 783 Q C 2.543 178.476 176.000 -0.111 0.000 0.974 783 Q CA 1.664 57.411 55.803 -0.093 0.000 0.840 783 Q CB -1.087 27.568 28.738 -0.139 0.000 0.898 783 Q HN 0.696 nan 8.270 nan 0.000 0.430 784 C N -0.626 118.598 119.300 -0.128 0.000 2.425 784 C HA -0.072 4.162 4.460 -0.377 0.000 0.277 784 C C 2.571 177.465 174.990 -0.161 0.000 1.280 784 C CA 0.437 59.390 59.018 -0.107 0.000 1.744 784 C CB -0.822 26.905 27.740 -0.022 0.000 1.989 784 C HN 0.329 nan 8.230 nan 0.000 0.491 785 V N 1.006 120.754 119.914 -0.277 0.000 2.343 785 V HA -0.214 3.680 4.120 -0.377 0.000 0.247 785 V C 2.677 178.721 176.094 -0.082 0.000 1.051 785 V CA 1.743 63.906 62.300 -0.228 0.000 1.036 785 V CB -0.646 30.993 31.823 -0.306 0.000 0.654 785 V HN 0.495 nan 8.190 nan 0.000 0.451 786 R N -0.628 119.825 120.500 -0.078 0.000 2.092 786 R HA -0.052 4.062 4.340 -0.377 0.000 0.231 786 R C 2.232 178.527 176.300 -0.009 0.000 1.119 786 R CA 1.455 57.534 56.100 -0.035 0.000 0.970 786 R CB -0.383 29.888 30.300 -0.049 0.000 0.864 786 R HN 0.477 nan 8.270 nan 0.000 0.440 787 M N -0.442 119.131 119.600 -0.044 0.000 2.254 787 M HA -0.086 4.168 4.480 -0.377 0.000 0.265 787 M C 2.367 178.631 176.300 -0.061 0.000 1.066 787 M CA 1.211 56.481 55.300 -0.050 0.000 1.123 787 M CB -0.236 32.309 32.600 -0.091 0.000 1.388 787 M HN 0.041 nan 8.290 nan 0.000 0.425 788 R N -0.397 120.063 120.500 -0.068 0.000 2.092 788 R HA -0.181 3.933 4.340 -0.377 0.000 0.231 788 R C 2.405 178.651 176.300 -0.091 0.000 1.119 788 R CA 1.320 57.369 56.100 -0.084 0.000 0.970 788 R CB -0.335 29.923 30.300 -0.069 0.000 0.864 788 R HN 0.414 nan 8.270 nan 0.000 0.440 789 H N 0.649 119.649 119.070 -0.118 0.000 2.353 789 H HA -0.148 4.173 4.556 -0.392 0.000 0.300 789 H C 1.984 177.191 175.328 -0.201 0.000 1.090 789 H CA 1.731 57.706 56.048 -0.122 0.000 1.327 789 H CB -0.031 29.721 29.762 -0.017 0.000 1.383 789 H HN 0.239 nan 8.280 nan 0.000 0.508 790 L N 0.457 121.703 121.223 0.039 0.000 2.042 790 L HA -0.156 3.958 4.340 -0.377 0.000 0.210 790 L C 2.799 179.530 176.870 -0.231 0.000 1.076 790 L CA 2.199 56.996 54.840 -0.071 0.000 0.749 790 L CB -1.134 40.921 42.059 -0.007 0.000 0.893 790 L HN 0.180 nan 8.230 nan 0.000 0.432 791 S N -1.157 114.473 115.700 -0.116 0.000 2.368 791 S HA -0.254 3.990 4.470 -0.377 0.000 0.225 791 S C 1.959 176.409 174.600 -0.250 0.000 1.030 791 S CA 1.625 59.816 58.200 -0.014 0.000 0.999 791 S CB -0.280 62.885 63.200 -0.058 0.000 0.844 791 S HN 0.713 nan 8.310 nan 0.000 0.459 792 Q N 0.185 119.653 119.800 -0.553 0.000 2.167 792 Q HA -0.072 4.042 4.340 -0.377 0.000 0.202 792 Q C 2.190 177.381 176.000 -1.348 0.000 0.970 792 Q CA 1.202 56.361 55.803 -1.074 0.000 0.855 792 Q CB -0.154 27.665 28.738 -1.531 0.000 0.911 792 Q HN 0.634 nan 8.270 nan 0.000 0.438 793 E N 0.177 119.833 120.200 -0.907 0.000 2.160 793 E HA -0.172 3.952 4.350 -0.377 0.000 0.195 793 E C 1.690 178.013 176.600 -0.461 0.000 0.991 793 E CA 0.862 56.977 56.400 -0.474 0.000 0.810 793 E CB -0.120 29.399 29.700 -0.301 0.000 0.742 793 E HN 0.341 nan 8.360 nan 0.000 0.466 794 F N 0.621 120.254 119.950 -0.527 0.000 2.202 794 F HA -0.108 4.198 4.527 -0.369 0.000 0.301 794 F C 2.468 177.637 175.800 -1.051 0.000 1.082 794 F CA 1.386 58.976 58.000 -0.683 0.000 1.313 794 F CB -0.704 37.801 39.000 -0.825 0.000 1.024 794 F HN 0.059 nan 8.300 nan 0.000 0.495 795 G N -1.404 106.795 108.800 -1.002 0.000 2.411 795 G HA2 -0.153 3.581 3.960 -0.377 0.000 0.213 795 G HA3 -0.153 3.581 3.960 -0.377 0.000 0.213 795 G C 1.376 176.222 174.900 -0.089 0.000 1.166 795 G CA 0.215 44.975 45.100 -0.567 0.000 0.802 795 G HN 0.223 nan 8.290 nan 0.000 0.533 796 W N 0.961 122.167 121.300 -0.157 0.000 2.363 796 W HA 0.130 4.795 4.660 0.009 0.000 0.296 796 W C 2.189 178.669 176.519 -0.066 0.000 1.212 796 W CA 0.371 57.661 57.345 -0.092 0.000 1.260 796 W CB -0.948 28.448 29.460 -0.108 0.000 1.131 796 W HN 0.134 nan 8.180 nan 0.000 0.530 797 L N 0.083 121.387 121.223 0.136 0.000 2.591 797 L HA 0.049 4.163 4.340 -0.377 0.000 0.228 797 L C 0.727 177.647 176.870 0.083 0.000 1.133 797 L CA 0.309 55.202 54.840 0.090 0.000 0.880 797 L CB -0.788 41.300 42.059 0.049 0.000 1.033 797 L HN -0.014 nan 8.230 nan 0.000 0.450 798 Q N 0.866 120.705 119.800 0.065 0.000 2.451 798 Q HA -0.204 3.910 4.340 -0.377 0.000 0.305 798 Q C -0.247 175.844 176.000 0.151 0.000 1.345 798 Q CA 0.202 56.067 55.803 0.103 0.000 0.854 798 Q CB -1.255 27.553 28.738 0.117 0.000 1.162 798 Q HN 0.305 nan 8.270 nan 0.000 0.440 799 I N 1.565 122.240 120.570 0.175 0.000 2.683 799 I HA -0.018 3.926 4.170 -0.377 0.000 0.286 799 I C 1.662 177.997 176.117 0.363 0.000 1.175 799 I CA 0.961 62.435 61.300 0.290 0.000 1.429 799 I CB 0.044 38.332 38.000 0.479 0.000 1.371 799 I HN 0.261 nan 8.210 nan 0.000 0.569 800 T N 4.503 119.216 114.554 0.265 0.000 2.882 800 T HA 0.300 4.424 4.350 -0.377 0.000 0.287 800 T C -1.807 173.016 174.700 0.205 0.000 1.014 800 T CA -1.620 60.635 62.100 0.258 0.000 1.049 800 T CB 1.384 70.357 68.868 0.174 0.000 1.001 800 T HN 0.313 nan 8.240 nan 0.000 0.525 801 P HA -0.069 nan 4.420 nan 0.000 0.218 801 P C 1.455 178.778 177.300 0.038 0.000 1.148 801 P CA 0.958 64.125 63.100 0.112 0.000 0.822 801 P CB 0.052 31.895 31.700 0.239 0.000 0.784 802 Q N -0.410 119.439 119.800 0.081 0.000 2.123 802 Q HA -0.113 4.001 4.340 -0.377 0.000 0.199 802 Q C 2.009 178.054 176.000 0.074 0.000 0.966 802 Q CA 1.363 57.209 55.803 0.072 0.000 0.845 802 Q CB -0.772 28.019 28.738 0.088 0.000 0.907 802 Q HN 0.405 nan 8.270 nan 0.000 0.439 803 E N -0.421 119.836 120.200 0.095 0.000 2.106 803 E HA -0.153 3.971 4.350 -0.377 0.000 0.192 803 E C 1.558 178.222 176.600 0.108 0.000 0.984 803 E CA 0.791 57.263 56.400 0.121 0.000 0.806 803 E CB -0.200 29.591 29.700 0.152 0.000 0.750 803 E HN 0.311 nan 8.360 nan 0.000 0.458 804 F N 1.730 121.587 119.950 -0.155 0.000 2.095 804 F HA -0.189 4.111 4.527 -0.378 0.000 0.298 804 F C 1.825 177.556 175.800 -0.115 0.000 1.104 804 F CA 1.341 59.157 58.000 -0.308 0.000 1.232 804 F CB -0.245 37.980 39.000 -1.291 0.000 0.987 804 F HN -0.096 nan 8.300 nan 0.000 0.475 805 L N -0.695 120.302 121.223 -0.378 0.000 2.017 805 L HA -0.270 3.844 4.340 -0.377 0.000 0.208 805 L C 2.858 179.671 176.870 -0.095 0.000 1.073 805 L CA 1.482 56.130 54.840 -0.320 0.000 0.745 805 L CB -1.150 40.851 42.059 -0.096 0.000 0.894 805 L HN 0.407 nan 8.230 nan 0.000 0.432 806 C N 0.039 119.369 119.300 0.049 0.000 2.446 806 C HA -0.144 4.090 4.460 -0.377 0.000 0.277 806 C C 2.923 178.024 174.990 0.185 0.000 1.275 806 C CA 0.674 59.827 59.018 0.224 0.000 1.727 806 C CB -0.463 27.444 27.740 0.278 0.000 2.010 806 C HN 0.439 nan 8.230 nan 0.000 0.486 807 M N 0.144 119.799 119.600 0.092 0.000 2.117 807 M HA -0.155 4.099 4.480 -0.377 0.000 0.262 807 M C 2.310 178.532 176.300 -0.130 0.000 1.065 807 M CA 1.920 57.237 55.300 0.028 0.000 1.114 807 M CB -0.533 32.138 32.600 0.119 0.000 1.361 807 M HN 0.380 nan 8.290 nan 0.000 0.408 808 K N 0.505 120.825 120.400 -0.133 0.000 2.057 808 K HA -0.126 3.969 4.320 -0.377 0.000 0.207 808 K C 1.905 178.528 176.600 0.039 0.000 1.049 808 K CA 1.461 57.653 56.287 -0.158 0.000 0.931 808 K CB -0.077 32.218 32.500 -0.342 0.000 0.714 808 K HN 0.273 nan 8.250 nan 0.000 0.440 809 A N 0.966 123.893 122.820 0.178 0.000 1.902 809 A HA -0.140 3.954 4.320 -0.377 0.000 0.217 809 A C 1.997 179.590 177.584 0.015 0.000 1.181 809 A CA 1.255 53.430 52.037 0.231 0.000 0.623 809 A CB -0.592 18.671 19.000 0.438 0.000 0.818 809 A HN 0.370 nan 8.150 nan 0.000 0.443 810 L N -0.945 120.366 121.223 0.147 0.000 2.201 810 L HA -0.045 4.069 4.340 -0.377 0.000 0.212 810 L C 2.060 178.936 176.870 0.011 0.000 1.105 810 L CA 1.308 56.243 54.840 0.158 0.000 0.775 810 L CB -0.616 41.584 42.059 0.235 0.000 0.913 810 L HN 0.308 nan 8.230 nan 0.000 0.440 811 L N -0.938 120.231 121.223 -0.090 0.000 2.191 811 L HA -0.144 3.970 4.340 -0.377 0.000 0.212 811 L C 2.196 179.000 176.870 -0.110 0.000 1.103 811 L CA 1.452 56.211 54.840 -0.135 0.000 0.769 811 L CB -0.848 41.062 42.059 -0.248 0.000 0.908 811 L HN 0.388 nan 8.230 nan 0.000 0.438 812 L N -1.474 119.610 121.223 -0.231 0.000 2.275 812 L HA -0.073 4.041 4.340 -0.377 0.000 0.215 812 L C 0.859 177.512 176.870 -0.361 0.000 1.119 812 L CA 1.547 56.172 54.840 -0.359 0.000 0.790 812 L CB -0.461 41.188 42.059 -0.684 0.000 0.919 812 L HN 0.167 nan 8.230 nan 0.000 0.443 813 F N -1.195 118.802 119.950 0.078 0.000 2.923 813 F HA 0.362 4.663 4.527 -0.377 0.000 0.314 813 F C 1.387 177.322 175.800 0.225 0.000 1.196 813 F CA -0.295 57.805 58.000 0.166 0.000 1.320 813 F CB -0.511 38.352 39.000 -0.229 0.000 0.953 813 F HN -0.080 nan 8.300 nan 0.000 0.505 814 S N 0.604 116.443 115.700 0.231 0.000 2.650 814 S HA 0.385 4.629 4.470 -0.377 0.000 0.240 814 S C 0.080 174.700 174.600 0.032 0.000 1.007 814 S CA -0.126 58.127 58.200 0.088 0.000 0.984 814 S CB 0.291 63.467 63.200 -0.040 0.000 0.910 814 S HN 0.357 nan 8.310 nan 0.000 0.509 815 I N 0.946 121.581 120.570 0.107 0.000 2.571 815 I HA 0.686 4.630 4.170 -0.377 0.000 0.286 815 I C -1.286 174.830 176.117 -0.002 0.000 1.134 815 I CA -0.537 60.775 61.300 0.018 0.000 1.052 815 I CB 1.329 39.354 38.000 0.041 0.000 1.237 815 I HN 0.058 nan 8.210 nan 0.000 0.435 816 I N 5.448 125.941 120.570 -0.128 0.000 3.074 816 I HA 0.875 4.819 4.170 -0.377 0.000 0.310 816 I C -2.908 173.065 176.117 -0.240 0.000 1.153 816 I CA -2.547 58.632 61.300 -0.201 0.000 0.993 816 I CB 1.990 39.782 38.000 -0.347 0.000 1.237 816 I HN 0.362 nan 8.210 nan 0.000 0.443 817 P HA 0.370 nan 4.420 nan 0.000 0.275 817 P C 1.178 178.401 177.300 -0.130 0.000 1.227 817 P CA 0.297 63.287 63.100 -0.184 0.000 0.781 817 P CB 1.186 32.832 31.700 -0.090 0.000 0.906 818 V N -0.227 119.621 119.914 -0.111 0.000 2.594 818 V HA -0.181 3.713 4.120 -0.377 0.000 0.253 818 V C 1.691 177.749 176.094 -0.061 0.000 1.069 818 V CA 2.231 64.485 62.300 -0.077 0.000 1.082 818 V CB -2.095 29.691 31.823 -0.063 0.000 0.680 818 V HN 0.454 nan 8.190 nan 0.000 0.469 819 D N -0.019 120.345 120.400 -0.060 0.000 2.352 819 D HA 0.407 4.821 4.640 -0.377 0.000 0.232 819 D C 1.354 177.625 176.300 -0.049 0.000 1.055 819 D CA 1.164 55.136 54.000 -0.046 0.000 0.891 819 D CB -0.614 40.163 40.800 -0.038 0.000 0.897 819 D HN 1.637 nan 8.370 nan 0.000 0.529 820 G N -1.147 107.614 108.800 -0.064 0.000 2.814 820 G HA2 -0.052 3.682 3.960 -0.377 0.000 0.677 820 G HA3 -0.052 3.682 3.960 -0.377 0.000 0.677 820 G C -0.230 174.625 174.900 -0.075 0.000 1.429 820 G CA -0.277 44.779 45.100 -0.073 0.000 0.868 820 G HN 0.759 nan 8.290 nan 0.000 0.553 821 L N 0.763 121.931 121.223 -0.091 0.000 2.400 821 L HA 0.670 4.784 4.340 -0.377 0.000 0.264 821 L C 2.403 179.227 176.870 -0.077 0.000 1.061 821 L CA -0.205 54.587 54.840 -0.079 0.000 0.799 821 L CB 0.564 42.558 42.059 -0.109 0.000 1.240 821 L HN 1.131 nan 8.230 nan 0.000 0.461 822 K N 0.920 121.258 120.400 -0.102 0.000 2.074 822 K HA -0.197 3.897 4.320 -0.377 0.000 0.209 822 K C 0.980 177.475 176.600 -0.175 0.000 1.048 822 K CA 2.247 58.408 56.287 -0.209 0.000 0.926 822 K CB -0.753 31.483 32.500 -0.438 0.000 0.713 822 K HN 0.802 nan 8.250 nan 0.000 0.444 823 N N -0.318 118.324 118.700 -0.097 0.000 2.727 823 N HA 0.133 4.647 4.740 -0.377 0.000 0.252 823 N C 0.406 175.968 175.510 0.086 0.000 1.283 823 N CA -0.285 52.741 53.050 -0.039 0.000 0.782 823 N CB 0.969 39.375 38.487 -0.135 0.000 1.199 823 N HN 0.229 nan 8.380 nan 0.000 0.520 824 Q N 1.801 121.644 119.800 0.072 0.000 2.170 824 Q HA -0.160 3.954 4.340 -0.377 0.000 0.203 824 Q C 2.303 178.426 176.000 0.205 0.000 0.976 824 Q CA 2.372 58.245 55.803 0.116 0.000 0.858 824 Q CB 0.023 28.790 28.738 0.048 0.000 0.907 824 Q HN 0.622 nan 8.270 nan 0.000 0.433 825 K N -0.362 120.155 120.400 0.196 0.000 2.009 825 K HA -0.167 3.927 4.320 -0.377 0.000 0.210 825 K C 1.838 178.566 176.600 0.214 0.000 1.049 825 K CA 1.749 58.153 56.287 0.195 0.000 0.929 825 K CB -1.371 31.258 32.500 0.215 0.000 0.714 825 K HN 0.336 nan 8.250 nan 0.000 0.440 826 F N -0.259 119.713 119.950 0.035 0.000 2.216 826 F HA 0.059 4.360 4.527 -0.377 0.000 0.300 826 F C 2.132 177.924 175.800 -0.014 0.000 1.085 826 F CA 0.736 58.738 58.000 0.004 0.000 1.326 826 F CB -0.711 38.291 39.000 0.003 0.000 1.027 826 F HN 0.319 nan 8.300 nan 0.000 0.497 827 F N 1.215 121.224 119.950 0.097 0.000 2.113 827 F HA -0.191 4.110 4.527 -0.377 0.000 0.297 827 F C 2.189 177.950 175.800 -0.066 0.000 1.103 827 F CA 1.702 59.694 58.000 -0.014 0.000 1.248 827 F CB -0.479 38.538 39.000 0.029 0.000 0.999 827 F HN -0.159 nan 8.300 nan 0.000 0.475 828 D N 0.781 121.264 120.400 0.137 0.000 2.149 828 D HA -0.177 4.237 4.640 -0.377 0.000 0.198 828 D C 2.407 178.626 176.300 -0.135 0.000 0.990 828 D CA 1.741 55.751 54.000 0.016 0.000 0.839 828 D CB -0.685 40.175 40.800 0.099 0.000 0.948 828 D HN 0.622 nan 8.370 nan 0.000 0.460 829 E N 0.919 121.035 120.200 -0.140 0.000 2.072 829 E HA -0.117 4.007 4.350 -0.377 0.000 0.191 829 E C 2.030 178.498 176.600 -0.219 0.000 0.985 829 E CA 0.734 57.027 56.400 -0.178 0.000 0.801 829 E CB -0.888 28.674 29.700 -0.231 0.000 0.750 829 E HN 0.156 nan 8.360 nan 0.000 0.452 830 L N 0.497 121.534 121.223 -0.310 0.000 2.046 830 L HA -0.030 4.084 4.340 -0.377 0.000 0.208 830 L C 2.629 179.254 176.870 -0.409 0.000 1.077 830 L CA 2.497 57.112 54.840 -0.375 0.000 0.747 830 L CB -0.405 41.283 42.059 -0.617 0.000 0.896 830 L HN 0.393 nan 8.230 nan 0.000 0.432 831 R N -0.754 119.378 120.500 -0.614 0.000 2.073 831 R HA -0.229 3.885 4.340 -0.377 0.000 0.234 831 R C 2.401 178.644 176.300 -0.094 0.000 1.134 831 R CA 2.140 57.998 56.100 -0.402 0.000 0.952 831 R CB -0.436 29.588 30.300 -0.460 0.000 0.850 831 R HN 0.475 nan 8.270 nan 0.000 0.433 832 M N 0.665 120.201 119.600 -0.107 0.000 2.108 832 M HA -0.210 4.044 4.480 -0.377 0.000 0.261 832 M C 1.272 177.547 176.300 -0.042 0.000 1.066 832 M CA 2.120 57.395 55.300 -0.042 0.000 1.107 832 M CB -0.222 32.341 32.600 -0.063 0.000 1.356 832 M HN 0.291 nan 8.290 nan 0.000 0.406 833 N N -1.218 117.437 118.700 -0.075 0.000 2.244 833 N HA -0.174 4.340 4.740 -0.377 0.000 0.183 833 N C 1.327 176.709 175.510 -0.214 0.000 1.016 833 N CA 1.304 54.266 53.050 -0.147 0.000 0.866 833 N CB -0.161 38.224 38.487 -0.170 0.000 0.980 833 N HN 0.387 nan 8.380 nan 0.000 0.430 834 Y N 1.120 121.330 120.300 -0.149 0.000 2.314 834 Y HA 0.033 4.356 4.550 -0.378 0.000 0.293 834 Y C 1.998 177.891 175.900 -0.012 0.000 1.129 834 Y CA 0.594 58.651 58.100 -0.071 0.000 1.201 834 Y CB -0.080 38.458 38.460 0.131 0.000 0.999 834 Y HN 0.055 nan 8.280 nan 0.000 0.541 835 I N 0.011 120.681 120.570 0.166 0.000 2.315 835 I HA -0.283 3.662 4.170 -0.377 0.000 0.248 835 I C 2.587 178.739 176.117 0.059 0.000 1.117 835 I CA 1.464 62.880 61.300 0.193 0.000 1.404 835 I CB -0.501 37.651 38.000 0.254 0.000 1.071 835 I HN 0.193 nan 8.210 nan 0.000 0.419 836 K N 0.371 120.743 120.400 -0.047 0.000 2.057 836 K HA -0.168 3.927 4.320 -0.377 0.000 0.207 836 K C 1.889 178.395 176.600 -0.158 0.000 1.049 836 K CA 1.379 57.598 56.287 -0.113 0.000 0.931 836 K CB -0.684 31.728 32.500 -0.147 0.000 0.714 836 K HN 0.267 nan 8.250 nan 0.000 0.440 837 E N 0.158 120.191 120.200 -0.279 0.000 2.110 837 E HA -0.104 4.020 4.350 -0.377 0.000 0.193 837 E C 2.029 178.572 176.600 -0.095 0.000 0.988 837 E CA 1.090 57.274 56.400 -0.360 0.000 0.804 837 E CB -0.299 28.809 29.700 -0.986 0.000 0.745 837 E HN 0.405 nan 8.360 nan 0.000 0.458 838 L N 1.747 122.975 121.223 0.009 0.000 2.093 838 L HA -0.137 3.977 4.340 -0.377 0.000 0.208 838 L C 1.542 178.472 176.870 0.099 0.000 1.085 838 L CA 1.770 56.680 54.840 0.116 0.000 0.755 838 L CB -0.408 41.768 42.059 0.195 0.000 0.904 838 L HN -0.075 nan 8.230 nan 0.000 0.435 839 D N -0.460 119.963 120.400 0.038 0.000 2.117 839 D HA -0.173 4.241 4.640 -0.377 0.000 0.197 839 D C 2.242 178.538 176.300 -0.007 0.000 0.987 839 D CA 1.175 55.166 54.000 -0.015 0.000 0.829 839 D CB -0.022 40.712 40.800 -0.110 0.000 0.961 839 D HN 0.404 nan 8.370 nan 0.000 0.460 840 R N 0.286 120.773 120.500 -0.023 0.000 2.096 840 R HA -0.032 4.082 4.340 -0.377 0.000 0.235 840 R C 2.547 178.862 176.300 0.024 0.000 1.127 840 R CA 0.615 56.707 56.100 -0.014 0.000 0.968 840 R CB -0.204 30.074 30.300 -0.037 0.000 0.861 840 R HN 0.259 nan 8.270 nan 0.000 0.440 841 I N 0.494 121.094 120.570 0.050 0.000 2.315 841 I HA -0.235 3.709 4.170 -0.377 0.000 0.248 841 I C 2.225 178.389 176.117 0.078 0.000 1.117 841 I CA 1.156 62.503 61.300 0.078 0.000 1.404 841 I CB -0.118 37.948 38.000 0.110 0.000 1.071 841 I HN 0.123 nan 8.210 nan 0.000 0.419 842 I N 0.592 121.211 120.570 0.081 0.000 2.202 842 I HA -0.159 3.785 4.170 -0.377 0.000 0.242 842 I C 1.889 178.043 176.117 0.061 0.000 1.091 842 I CA 0.302 61.655 61.300 0.087 0.000 1.368 842 I CB -0.395 37.673 38.000 0.113 0.000 1.058 842 I HN 0.135 nan 8.210 nan 0.000 0.410 851 S N 0.440 116.159 115.700 0.032 0.000 2.368 851 S HA -0.013 4.232 4.470 -0.377 0.000 0.224 851 S C 2.236 176.874 174.600 0.063 0.000 1.029 851 S CA 1.803 60.030 58.200 0.044 0.000 0.988 851 S CB -1.025 62.199 63.200 0.039 0.000 0.838 851 S HN 0.672 nan 8.310 nan 0.000 0.462 852 C N 1.046 120.379 119.300 0.055 0.000 2.432 852 C HA 0.136 4.370 4.460 -0.377 0.000 0.277 852 C C 3.627 178.682 174.990 0.109 0.000 1.249 852 C CA 1.222 60.281 59.018 0.069 0.000 1.725 852 C CB -1.168 26.590 27.740 0.030 0.000 2.028 852 C HN 0.743 nan 8.230 nan 0.000 0.477 853 S N 0.719 116.472 115.700 0.088 0.000 2.370 853 S HA -0.149 4.095 4.470 -0.377 0.000 0.226 853 S C 2.220 176.936 174.600 0.193 0.000 1.033 853 S CA 2.528 60.807 58.200 0.132 0.000 1.011 853 S CB -0.596 62.648 63.200 0.074 0.000 0.852 853 S HN 0.655 nan 8.310 nan 0.000 0.457 854 R N 0.801 121.379 120.500 0.132 0.000 2.096 854 R HA 0.058 4.172 4.340 -0.377 0.000 0.235 854 R C 2.291 178.710 176.300 0.197 0.000 1.127 854 R CA 1.939 58.122 56.100 0.139 0.000 0.968 854 R CB -1.020 29.327 30.300 0.078 0.000 0.861 854 R HN 0.561 nan 8.270 nan 0.000 0.440 855 R N -0.478 120.123 120.500 0.168 0.000 2.075 855 R HA 0.044 4.158 4.340 -0.377 0.000 0.232 855 R C 1.933 178.336 176.300 0.171 0.000 1.126 855 R CA 1.613 57.805 56.100 0.153 0.000 0.963 855 R CB -1.045 29.335 30.300 0.134 0.000 0.858 855 R HN 0.499 nan 8.270 nan 0.000 0.435 856 F N -0.085 119.902 119.950 0.061 0.000 2.171 856 F HA -0.180 4.123 4.527 -0.373 0.000 0.300 856 F C 1.850 177.670 175.800 0.034 0.000 1.090 856 F CA 1.501 59.509 58.000 0.014 0.000 1.293 856 F CB -0.610 38.393 39.000 0.004 0.000 1.013 856 F HN 0.164 nan 8.300 nan 0.000 0.486 857 Y N 1.645 121.975 120.300 0.049 0.000 2.145 857 Y HA -0.292 4.026 4.550 -0.386 0.000 0.286 857 Y C 2.682 178.527 175.900 -0.091 0.000 1.145 857 Y CA 2.408 60.510 58.100 0.003 0.000 1.148 857 Y CB -0.852 37.651 38.460 0.071 0.000 0.981 857 Y HN 0.377 nan 8.280 nan 0.000 0.507 858 Q N -0.413 119.368 119.800 -0.033 0.000 2.167 858 Q HA -0.137 3.977 4.340 -0.377 0.000 0.202 858 Q C 2.084 177.980 176.000 -0.174 0.000 0.970 858 Q CA 1.825 57.552 55.803 -0.127 0.000 0.855 858 Q CB -0.629 28.129 28.738 0.032 0.000 0.911 858 Q HN 0.526 nan 8.270 nan 0.000 0.438 859 L N 1.687 122.810 121.223 -0.166 0.000 2.072 859 L HA -0.106 4.008 4.340 -0.377 0.000 0.205 859 L C 2.800 179.495 176.870 -0.292 0.000 1.079 859 L CA 1.774 56.514 54.840 -0.166 0.000 0.752 859 L CB -0.895 41.093 42.059 -0.119 0.000 0.906 859 L HN 0.458 nan 8.230 nan 0.000 0.436 860 T N -3.369 110.859 114.554 -0.544 0.000 2.867 860 T HA -0.121 4.003 4.350 -0.377 0.000 0.268 860 T C 1.938 176.535 174.700 -0.173 0.000 1.057 860 T CA 0.547 62.282 62.100 -0.609 0.000 1.136 860 T CB -0.091 68.100 68.868 -1.128 0.000 0.874 860 T HN 0.059 nan 8.240 nan 0.000 0.466 861 K N 0.798 121.019 120.400 -0.300 0.000 2.057 861 K HA 0.135 4.229 4.320 -0.377 0.000 0.206 861 K C 2.233 178.762 176.600 -0.119 0.000 1.050 861 K CA 0.701 56.810 56.287 -0.296 0.000 0.935 861 K CB -0.865 31.325 32.500 -0.516 0.000 0.715 861 K HN 0.325 nan 8.250 nan 0.000 0.439 862 L N 1.439 122.596 121.223 -0.111 0.000 2.017 862 L HA -0.132 3.982 4.340 -0.377 0.000 0.208 862 L C 2.167 179.043 176.870 0.010 0.000 1.073 862 L CA 1.437 56.251 54.840 -0.042 0.000 0.745 862 L CB -0.577 41.458 42.059 -0.040 0.000 0.894 862 L HN 0.074 nan 8.230 nan 0.000 0.432 863 L N -0.687 120.533 121.223 -0.006 0.000 2.042 863 L HA -0.249 3.865 4.340 -0.377 0.000 0.210 863 L C 2.244 179.137 176.870 0.040 0.000 1.076 863 L CA 1.450 56.279 54.840 -0.019 0.000 0.749 863 L CB -0.762 41.320 42.059 0.038 0.000 0.893 863 L HN 0.304 nan 8.230 nan 0.000 0.432 864 D N -0.633 119.845 120.400 0.131 0.000 2.144 864 D HA -0.160 4.254 4.640 -0.377 0.000 0.199 864 D C 2.371 178.771 176.300 0.167 0.000 0.984 864 D CA 1.611 55.736 54.000 0.209 0.000 0.834 864 D CB -0.110 40.894 40.800 0.340 0.000 0.955 864 D HN 0.343 nan 8.370 nan 0.000 0.465 865 S N -0.238 115.517 115.700 0.091 0.000 2.469 865 S HA -0.093 4.151 4.470 -0.377 0.000 0.238 865 S C 2.083 176.722 174.600 0.064 0.000 0.998 865 S CA 0.575 58.815 58.200 0.067 0.000 0.957 865 S CB -0.375 62.843 63.200 0.029 0.000 0.764 865 S HN 0.073 nan 8.310 nan 0.000 0.514 866 V N 1.680 121.628 119.914 0.057 0.000 2.453 866 V HA -0.121 3.773 4.120 -0.377 0.000 0.247 866 V C 2.969 179.075 176.094 0.020 0.000 1.048 866 V CA 1.624 63.953 62.300 0.049 0.000 1.049 866 V CB -0.744 31.091 31.823 0.021 0.000 0.672 866 V HN 0.457 nan 8.190 nan 0.000 0.457 867 Q N -0.302 119.506 119.800 0.013 0.000 2.061 867 Q HA -0.174 3.940 4.340 -0.377 0.000 0.204 867 Q C 0.355 176.403 176.000 0.081 0.000 0.984 867 Q CA 2.132 57.938 55.803 0.005 0.000 0.846 867 Q CB -2.020 26.640 28.738 -0.130 0.000 0.902 867 Q HN 0.518 nan 8.270 nan 0.000 0.421 868 P HA -0.076 nan 4.420 nan 0.000 0.217 868 P C 1.453 178.783 177.300 0.050 0.000 1.150 868 P CA 0.964 64.127 63.100 0.104 0.000 0.832 868 P CB -0.128 31.625 31.700 0.088 0.000 0.787 869 I N -0.511 120.073 120.570 0.024 0.000 2.179 869 I HA -0.242 3.702 4.170 -0.377 0.000 0.242 869 I C 2.310 178.397 176.117 -0.049 0.000 1.088 869 I CA 1.524 62.819 61.300 -0.008 0.000 1.357 869 I CB -0.847 37.148 38.000 -0.008 0.000 1.051 869 I HN -0.088 nan 8.210 nan 0.000 0.409 870 A N 0.641 123.414 122.820 -0.079 0.000 1.972 870 A HA -0.235 3.859 4.320 -0.377 0.000 0.219 870 A C 2.428 179.860 177.584 -0.254 0.000 1.169 870 A CA 1.643 53.539 52.037 -0.235 0.000 0.635 870 A CB -0.632 18.235 19.000 -0.223 0.000 0.810 870 A HN 0.362 nan 8.150 nan 0.000 0.446 871 R N -0.532 119.966 120.500 -0.002 0.000 2.075 871 R HA -0.124 3.990 4.340 -0.377 0.000 0.232 871 R C 1.902 178.276 176.300 0.124 0.000 1.126 871 R CA 1.438 57.625 56.100 0.145 0.000 0.963 871 R CB -0.171 30.215 30.300 0.143 0.000 0.858 871 R HN 0.421 nan 8.270 nan 0.000 0.435 872 E N 0.769 121.013 120.200 0.073 0.000 2.077 872 E HA -0.189 3.935 4.350 -0.377 0.000 0.193 872 E C 2.064 178.743 176.600 0.131 0.000 0.989 872 E CA 1.128 57.587 56.400 0.098 0.000 0.800 872 E CB -0.152 29.584 29.700 0.059 0.000 0.746 872 E HN 0.415 nan 8.360 nan 0.000 0.452 873 L N -0.399 120.849 121.223 0.041 0.000 2.093 873 L HA -0.154 3.960 4.340 -0.377 0.000 0.208 873 L C 2.380 179.356 176.870 0.176 0.000 1.085 873 L CA 1.013 55.885 54.840 0.053 0.000 0.755 873 L CB -0.473 41.520 42.059 -0.110 0.000 0.904 873 L HN 0.229 nan 8.230 nan 0.000 0.435 874 H N -1.140 118.015 119.070 0.143 0.000 2.352 874 H HA -0.240 4.090 4.556 -0.375 0.000 0.299 874 H C 2.373 177.836 175.328 0.224 0.000 1.097 874 H CA 1.358 57.508 56.048 0.169 0.000 1.311 874 H CB 0.228 30.058 29.762 0.114 0.000 1.377 874 H HN 0.208 nan 8.280 nan 0.000 0.504 875 Q N 0.426 120.426 119.800 0.332 0.000 2.050 875 Q HA -0.156 3.958 4.340 -0.377 0.000 0.202 875 Q C 2.018 178.226 176.000 0.346 0.000 0.980 875 Q CA 1.553 57.533 55.803 0.296 0.000 0.840 875 Q CB -0.463 28.408 28.738 0.221 0.000 0.898 875 Q HN 0.471 nan 8.270 nan 0.000 0.424 876 F N -0.004 120.066 119.950 0.201 0.000 2.102 876 F HA -0.192 4.110 4.527 -0.374 0.000 0.298 876 F C 2.326 178.259 175.800 0.221 0.000 1.105 876 F CA 2.074 60.184 58.000 0.183 0.000 1.239 876 F CB -0.833 38.246 39.000 0.131 0.000 0.991 876 F HN 0.140 nan 8.300 nan 0.000 0.474 877 T N -0.238 114.588 114.554 0.453 0.000 2.821 877 T HA -0.220 3.905 4.350 -0.377 0.000 0.267 877 T C 1.810 176.685 174.700 0.291 0.000 1.046 877 T CA 1.488 63.839 62.100 0.419 0.000 1.139 877 T CB -0.718 68.436 68.868 0.476 0.000 0.871 877 T HN 0.347 nan 8.240 nan 0.000 0.454 878 F N 2.280 122.319 119.950 0.148 0.000 2.075 878 F HA -0.089 4.212 4.527 -0.377 0.000 0.297 878 F C 2.011 177.804 175.800 -0.011 0.000 1.113 878 F CA 1.876 59.912 58.000 0.060 0.000 1.218 878 F CB -0.544 38.499 39.000 0.072 0.000 0.984 878 F HN 0.136 nan 8.300 nan 0.000 0.472 879 D N 0.512 120.874 120.400 -0.065 0.000 2.123 879 D HA -0.186 4.228 4.640 -0.377 0.000 0.196 879 D C 2.272 178.430 176.300 -0.237 0.000 0.992 879 D CA 1.437 55.312 54.000 -0.208 0.000 0.833 879 D CB -0.722 40.026 40.800 -0.086 0.000 0.954 879 D HN 0.336 nan 8.370 nan 0.000 0.455 880 L N 0.629 121.735 121.223 -0.194 0.000 2.046 880 L HA -0.104 4.010 4.340 -0.377 0.000 0.208 880 L C 2.101 178.954 176.870 -0.028 0.000 1.077 880 L CA 1.198 56.009 54.840 -0.048 0.000 0.747 880 L CB -0.637 41.467 42.059 0.074 0.000 0.896 880 L HN 0.001 nan 8.230 nan 0.000 0.432 881 L N -0.750 120.295 121.223 -0.298 0.000 2.046 881 L HA -0.165 3.949 4.340 -0.377 0.000 0.208 881 L C 2.312 178.932 176.870 -0.418 0.000 1.077 881 L CA 1.651 56.041 54.840 -0.750 0.000 0.747 881 L CB -0.640 40.900 42.059 -0.865 0.000 0.896 881 L HN 0.214 nan 8.230 nan 0.000 0.432 882 I N 0.571 120.893 120.570 -0.413 0.000 2.335 882 I HA -0.261 3.683 4.170 -0.377 0.000 0.251 882 I C 2.066 178.147 176.117 -0.060 0.000 1.129 882 I CA 1.782 62.894 61.300 -0.313 0.000 1.402 882 I CB -1.182 36.562 38.000 -0.427 0.000 1.069 882 I HN 0.568 nan 8.210 nan 0.000 0.424 883 K N 0.088 120.482 120.400 -0.011 0.000 2.387 883 K HA 0.163 4.257 4.320 -0.377 0.000 0.203 883 K C 1.615 178.298 176.600 0.138 0.000 1.030 883 K CA 0.480 56.822 56.287 0.091 0.000 1.099 883 K CB 0.041 32.531 32.500 -0.017 0.000 0.863 883 K HN 0.110 nan 8.250 nan 0.000 0.529 884 S N 2.029 117.836 115.700 0.179 0.000 2.387 884 S HA -0.298 3.946 4.470 -0.377 0.000 0.230 884 S C 2.017 176.749 174.600 0.220 0.000 1.035 884 S CA 1.571 59.909 58.200 0.230 0.000 1.014 884 S CB -1.115 62.248 63.200 0.271 0.000 0.836 884 S HN 0.807 nan 8.310 nan 0.000 0.466 885 H N 0.348 119.437 119.070 0.031 0.000 2.489 885 H HA 0.185 4.515 4.556 -0.377 0.000 0.293 885 H C 1.859 177.207 175.328 0.032 0.000 1.066 885 H CA 1.174 57.239 56.048 0.028 0.000 1.305 885 H CB -0.384 29.378 29.762 0.001 0.000 1.386 885 H HN 0.432 nan 8.280 nan 0.000 0.551 886 M N 1.002 120.391 119.600 -0.353 0.000 2.516 886 M HA 0.089 4.343 4.480 -0.377 0.000 0.259 886 M C 1.333 177.585 176.300 -0.081 0.000 1.146 886 M CA 0.304 55.430 55.300 -0.291 0.000 1.122 886 M CB 1.116 33.466 32.600 -0.417 0.000 1.341 886 M HN 0.340 nan 8.290 nan 0.000 0.478 887 V N -4.099 115.826 119.914 0.018 0.000 3.621 887 V HA 0.299 4.193 4.120 -0.377 0.000 0.285 887 V C 0.593 176.792 176.094 0.175 0.000 1.346 887 V CA -0.232 62.149 62.300 0.134 0.000 1.104 887 V CB -0.309 31.689 31.823 0.291 0.000 0.913 887 V HN 0.430 nan 8.190 nan 0.000 0.432 888 S N -0.463 115.307 115.700 0.116 0.000 3.749 888 S HA -0.127 4.117 4.470 -0.377 0.000 0.348 888 S C 0.105 174.765 174.600 0.100 0.000 1.045 888 S CA 0.736 58.998 58.200 0.104 0.000 1.051 888 S CB -1.787 61.464 63.200 0.086 0.000 0.898 888 S HN 0.708 nan 8.310 nan 0.000 0.472 889 V N 2.034 122.024 119.914 0.127 0.000 2.398 889 V HA 0.365 4.259 4.120 -0.377 0.000 0.286 889 V C 0.213 176.386 176.094 0.132 0.000 1.026 889 V CA -0.855 61.485 62.300 0.067 0.000 0.868 889 V CB 1.738 33.592 31.823 0.051 0.000 0.982 889 V HN 0.321 nan 8.190 nan 0.000 0.443 890 D N 4.011 124.431 120.400 0.033 0.000 2.210 890 D HA 0.443 4.857 4.640 -0.377 0.000 0.249 890 D C -0.841 175.467 176.300 0.012 0.000 1.078 890 D CA 0.078 54.129 54.000 0.086 0.000 0.875 890 D CB 1.811 42.635 40.800 0.041 0.000 1.175 890 D HN 0.259 nan 8.370 nan 0.000 0.440 891 F N 1.655 121.621 119.950 0.027 0.000 2.449 891 F HA 0.308 4.608 4.527 -0.377 0.000 0.342 891 F C -1.821 173.993 175.800 0.024 0.000 1.127 891 F CA -1.930 56.091 58.000 0.034 0.000 0.975 891 F CB 1.536 40.559 39.000 0.038 0.000 1.146 891 F HN -0.015 nan 8.300 nan 0.000 0.444 892 P HA 0.211 nan 4.420 nan 0.000 0.269 892 P C 0.914 178.270 177.300 0.093 0.000 1.215 892 P CA 0.350 63.504 63.100 0.090 0.000 0.780 892 P CB 0.626 32.357 31.700 0.052 0.000 0.898 893 E N 1.537 121.767 120.200 0.050 0.000 2.048 893 E HA -0.283 3.841 4.350 -0.377 0.000 0.202 893 E C 1.782 178.385 176.600 0.006 0.000 1.021 893 E CA 2.228 58.644 56.400 0.026 0.000 0.825 893 E CB -1.426 28.279 29.700 0.008 0.000 0.756 893 E HN 0.525 nan 8.360 nan 0.000 0.454 894 M N -0.972 118.615 119.600 -0.022 0.000 2.080 894 M HA -0.128 4.126 4.480 -0.377 0.000 0.260 894 M C 2.831 179.074 176.300 -0.094 0.000 1.068 894 M CA 2.083 57.340 55.300 -0.072 0.000 1.109 894 M CB -0.337 32.196 32.600 -0.111 0.000 1.342 894 M HN 0.383 nan 8.290 nan 0.000 0.405 895 M N -0.508 119.058 119.600 -0.056 0.000 2.067 895 M HA -0.189 4.065 4.480 -0.377 0.000 0.260 895 M C 2.454 178.814 176.300 0.101 0.000 1.069 895 M CA 1.876 57.170 55.300 -0.009 0.000 1.117 895 M CB -0.605 32.101 32.600 0.177 0.000 1.334 895 M HN 0.375 nan 8.290 nan 0.000 0.407 896 A N 0.075 122.974 122.820 0.132 0.000 1.903 896 A HA -0.282 3.813 4.320 -0.377 0.000 0.219 896 A C 1.925 179.510 177.584 0.002 0.000 1.191 896 A CA 2.370 54.434 52.037 0.045 0.000 0.638 896 A CB -0.941 18.075 19.000 0.026 0.000 0.823 896 A HN 0.610 nan 8.150 nan 0.000 0.451 897 E N -0.443 119.755 120.200 -0.003 0.000 2.047 897 E HA -0.135 3.989 4.350 -0.377 0.000 0.191 897 E C 1.902 178.500 176.600 -0.003 0.000 0.987 897 E CA 1.168 57.560 56.400 -0.013 0.000 0.799 897 E CB -0.222 29.462 29.700 -0.027 0.000 0.752 897 E HN 0.659 nan 8.360 nan 0.000 0.449 898 I N 0.822 121.378 120.570 -0.024 0.000 2.226 898 I HA -0.272 3.672 4.170 -0.377 0.000 0.245 898 I C 2.199 178.373 176.117 0.095 0.000 1.100 898 I CA 1.027 62.322 61.300 -0.008 0.000 1.374 898 I CB -0.168 37.761 38.000 -0.118 0.000 1.057 898 I HN 0.244 nan 8.210 nan 0.000 0.413 899 I N 0.283 120.937 120.570 0.139 0.000 2.676 899 I HA -0.199 3.745 4.170 -0.377 0.000 0.259 899 I C 2.408 178.638 176.117 0.189 0.000 1.194 899 I CA 1.310 62.740 61.300 0.217 0.000 1.473 899 I CB -0.258 37.887 38.000 0.241 0.000 1.096 899 I HN 0.286 nan 8.210 nan 0.000 0.443 900 S N -0.876 114.887 115.700 0.104 0.000 2.503 900 S HA 0.114 4.358 4.470 -0.377 0.000 0.215 900 S C 1.530 176.185 174.600 0.093 0.000 1.003 900 S CA 0.010 58.273 58.200 0.104 0.000 0.910 900 S CB 0.219 63.430 63.200 0.020 0.000 0.790 900 S HN 0.192 nan 8.310 nan 0.000 0.514 901 V N 0.780 120.736 119.914 0.070 0.000 2.911 901 V HA 0.128 4.022 4.120 -0.377 0.000 0.237 901 V C 2.457 178.594 176.094 0.072 0.000 1.156 901 V CA 0.510 62.843 62.300 0.054 0.000 1.180 901 V CB -0.130 31.710 31.823 0.029 0.000 0.932 901 V HN 0.291 nan 8.190 nan 0.000 0.483 902 Q N 0.080 119.935 119.800 0.093 0.000 2.134 902 Q HA 0.067 4.181 4.340 -0.377 0.000 0.195 902 Q C 2.353 178.432 176.000 0.130 0.000 0.958 902 Q CA 1.133 57.037 55.803 0.168 0.000 0.840 902 Q CB -0.623 28.208 28.738 0.154 0.000 0.918 902 Q HN 0.468 nan 8.270 nan 0.000 0.467 903 V N 2.284 122.251 119.914 0.088 0.000 2.324 903 V HA -0.202 3.692 4.120 -0.377 0.000 0.250 903 V C -0.724 175.293 176.094 -0.129 0.000 1.060 903 V CA 2.043 64.324 62.300 -0.032 0.000 1.042 903 V CB -1.749 30.133 31.823 0.098 0.000 0.650 903 V HN 0.215 nan 8.190 nan 0.000 0.450 904 P HA -0.129 nan 4.420 nan 0.000 0.218 904 P C 1.538 178.739 177.300 -0.166 0.000 1.149 904 P CA 1.273 64.234 63.100 -0.232 0.000 0.817 904 P CB -0.060 31.562 31.700 -0.130 0.000 0.785 905 K N -0.828 119.515 120.400 -0.096 0.000 2.148 905 K HA -0.054 4.040 4.320 -0.377 0.000 0.204 905 K C 1.995 178.497 176.600 -0.164 0.000 1.050 905 K CA 1.065 57.290 56.287 -0.103 0.000 0.942 905 K CB -0.448 32.020 32.500 -0.053 0.000 0.724 905 K HN 0.204 nan 8.250 nan 0.000 0.446 906 I N 1.018 121.471 120.570 -0.194 0.000 2.233 906 I HA -0.244 3.700 4.170 -0.377 0.000 0.243 906 I C 2.099 178.125 176.117 -0.151 0.000 1.093 906 I CA 1.078 62.252 61.300 -0.209 0.000 1.380 906 I CB -0.198 37.635 38.000 -0.278 0.000 1.067 906 I HN 0.089 nan 8.210 nan 0.000 0.413 907 L N 0.488 121.605 121.223 -0.176 0.000 2.191 907 L HA -0.162 3.952 4.340 -0.377 0.000 0.212 907 L C 2.341 179.129 176.870 -0.136 0.000 1.103 907 L CA 1.436 56.179 54.840 -0.162 0.000 0.769 907 L CB -0.605 41.282 42.059 -0.287 0.000 0.908 907 L HN 0.366 nan 8.230 nan 0.000 0.438 908 S N -1.091 114.526 115.700 -0.138 0.000 2.605 908 S HA 0.228 4.472 4.470 -0.377 0.000 0.217 908 S C 1.439 175.992 174.600 -0.077 0.000 0.958 908 S CA 0.240 58.380 58.200 -0.101 0.000 0.919 908 S CB 0.502 63.644 63.200 -0.096 0.000 0.780 908 S HN 0.517 nan 8.310 nan 0.000 0.507 909 G N 1.634 110.386 108.800 -0.081 0.000 2.148 909 G HA2 -0.294 3.440 3.960 -0.377 0.000 0.254 909 G HA3 -0.294 3.440 3.960 -0.377 0.000 0.254 909 G C 0.739 175.591 174.900 -0.080 0.000 0.981 909 G CA 0.573 45.633 45.100 -0.066 0.000 0.670 909 G HN 0.544 nan 8.290 nan 0.000 0.528 910 K N -0.995 119.343 120.400 -0.103 0.000 2.186 910 K HA 0.294 4.388 4.320 -0.377 0.000 0.202 910 K C 0.756 177.259 176.600 -0.162 0.000 1.052 910 K CA 1.063 57.285 56.287 -0.110 0.000 0.965 910 K CB 0.511 32.952 32.500 -0.097 0.000 0.746 910 K HN 0.305 nan 8.250 nan 0.000 0.457 911 V N 2.172 121.949 119.914 -0.228 0.000 2.487 911 V HA 0.267 4.161 4.120 -0.377 0.000 0.298 911 V C -0.715 175.237 176.094 -0.236 0.000 1.028 911 V CA -0.835 61.257 62.300 -0.345 0.000 0.860 911 V CB 1.689 33.092 31.823 -0.700 0.000 0.991 911 V HN 0.083 nan 8.190 nan 0.000 0.427 912 K N 5.469 125.760 120.400 -0.181 0.000 2.469 912 K HA 0.592 4.686 4.320 -0.377 0.000 0.254 912 K C -2.880 173.659 176.600 -0.103 0.000 0.939 912 K CA -1.819 54.411 56.287 -0.096 0.000 0.812 912 K CB 2.941 35.421 32.500 -0.033 0.000 1.301 912 K HN 0.372 nan 8.250 nan 0.000 0.433 913 P HA 0.200 nan 4.420 nan 0.000 0.274 913 P C -0.606 176.541 177.300 -0.255 0.000 1.231 913 P CA -0.204 62.751 63.100 -0.242 0.000 0.790 913 P CB 0.684 32.117 31.700 -0.445 0.000 0.951 914 I N 2.480 122.897 120.570 -0.256 0.000 2.297 914 I HA 0.204 4.148 4.170 -0.377 0.000 0.291 914 I C 0.163 176.088 176.117 -0.319 0.000 1.033 914 I CA -0.607 60.577 61.300 -0.193 0.000 1.253 914 I CB -0.109 37.806 38.000 -0.142 0.000 1.396 914 I HN 0.259 nan 8.210 nan 0.000 0.476 915 Y N 4.881 125.105 120.300 -0.127 0.000 2.320 915 Y HA 0.244 4.566 4.550 -0.379 0.000 0.324 915 Y C 0.699 176.502 175.900 -0.162 0.000 1.190 915 Y CA -0.238 57.806 58.100 -0.094 0.000 1.215 915 Y CB 0.932 39.396 38.460 0.006 0.000 1.221 915 Y HN 0.409 nan 8.280 nan 0.000 0.486 916 F N -0.431 119.601 119.950 0.136 0.000 2.219 916 F HA -0.011 4.291 4.527 -0.376 0.000 0.294 916 F C 0.724 176.391 175.800 -0.221 0.000 1.086 916 F CA 0.833 58.791 58.000 -0.070 0.000 1.330 916 F CB -0.149 38.751 39.000 -0.166 0.000 1.047 916 F HN 0.508 nan 8.300 nan 0.000 0.495 917 H N -1.949 117.285 119.070 0.274 0.000 2.595 917 H HA 0.451 4.785 4.556 -0.369 0.000 0.346 917 H C 0.269 175.642 175.328 0.076 0.000 1.181 917 H CA -0.804 55.336 56.048 0.153 0.000 1.242 917 H CB 0.672 30.492 29.762 0.098 0.000 1.652 917 H HN -0.228 nan 8.280 nan 0.000 0.548 918 T N 0.000 114.639 114.554 0.142 0.000 3.816 918 T HA 0.000 4.124 4.350 -0.377 0.000 0.228 918 T CA 0.000 62.106 62.100 0.010 0.000 1.349 918 T CB 0.000 68.881 68.868 0.022 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658