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 3b68_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 VKPIYFH 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 0.000 177.340 177.300 0.066 0.000 1.155 671 P CA 0.000 63.137 63.100 0.062 0.000 0.800 671 P CB 0.000 31.732 31.700 0.053 0.000 0.726 672 I N -0.493 120.118 120.570 0.069 0.000 2.163 672 I HA -0.247 3.733 4.170 -0.317 0.000 0.243 672 I C 2.061 178.235 176.117 0.095 0.000 1.085 672 I CA 1.410 62.749 61.300 0.066 0.000 1.347 672 I CB -0.186 37.848 38.000 0.057 0.000 1.044 672 I HN 0.139 nan 8.210 nan 0.000 0.408 673 F N 1.537 121.467 119.950 -0.033 0.000 2.095 673 F HA -0.221 4.115 4.527 -0.318 0.000 0.298 673 F C 2.213 178.005 175.800 -0.013 0.000 1.104 673 F CA 1.722 59.694 58.000 -0.046 0.000 1.232 673 F CB -0.357 38.593 39.000 -0.084 0.000 0.987 673 F HN -0.116 nan 8.300 nan 0.000 0.475 674 L N 0.080 121.295 121.223 -0.013 0.000 2.141 674 L HA -0.216 3.934 4.340 -0.317 0.000 0.209 674 L C 2.190 179.011 176.870 -0.083 0.000 1.094 674 L CA 0.853 55.638 54.840 -0.092 0.000 0.763 674 L CB -0.761 41.322 42.059 0.041 0.000 0.908 674 L HN 0.161 nan 8.230 nan 0.000 0.437 675 N N -0.337 118.341 118.700 -0.036 0.000 2.166 675 N HA -0.141 4.409 4.740 -0.317 0.000 0.186 675 N C 1.862 177.343 175.510 -0.048 0.000 1.019 675 N CA 1.221 54.258 53.050 -0.022 0.000 0.856 675 N CB -0.276 38.211 38.487 -0.000 0.000 0.993 675 N HN 0.125 nan 8.380 nan 0.000 0.426 676 V N 1.774 121.633 119.914 -0.092 0.000 2.307 676 V HA -0.137 3.793 4.120 -0.317 0.000 0.245 676 V C 2.437 178.455 176.094 -0.126 0.000 1.045 676 V CA 1.086 63.323 62.300 -0.106 0.000 1.024 676 V CB -0.500 31.245 31.823 -0.129 0.000 0.651 676 V HN 0.234 nan 8.190 nan 0.000 0.449 677 L N -0.402 120.686 121.223 -0.225 0.000 2.046 677 L HA -0.219 3.931 4.340 -0.317 0.000 0.208 677 L C 2.567 179.435 176.870 -0.004 0.000 1.077 677 L CA 1.784 56.541 54.840 -0.138 0.000 0.747 677 L CB -0.583 41.333 42.059 -0.239 0.000 0.896 677 L HN 0.375 nan 8.230 nan 0.000 0.432 678 E N 0.077 120.266 120.200 -0.019 0.000 2.072 678 E HA -0.168 3.993 4.350 -0.317 0.000 0.191 678 E C 2.284 178.909 176.600 0.041 0.000 0.985 678 E CA 1.206 57.622 56.400 0.026 0.000 0.801 678 E CB -0.119 29.593 29.700 0.021 0.000 0.750 678 E HN 0.436 nan 8.360 nan 0.000 0.452 679 A N 1.050 123.883 122.820 0.022 0.000 1.940 679 A HA -0.175 3.955 4.320 -0.317 0.000 0.219 679 A C 2.163 179.780 177.584 0.056 0.000 1.176 679 A CA 1.593 53.647 52.037 0.029 0.000 0.631 679 A CB -0.814 18.192 19.000 0.010 0.000 0.814 679 A HN 0.480 nan 8.150 nan 0.000 0.446 680 I N -3.073 117.545 120.570 0.080 0.000 3.883 680 I HA 0.247 4.227 4.170 -0.317 0.000 0.326 680 I C 0.466 176.752 176.117 0.281 0.000 1.283 680 I CA -0.106 61.284 61.300 0.150 0.000 1.161 680 I CB -0.127 37.931 38.000 0.096 0.000 1.012 680 I HN 0.075 nan 8.210 nan 0.000 0.421 681 E N 4.047 124.369 120.200 0.203 0.000 2.415 681 E HA 0.192 4.352 4.350 -0.317 0.000 0.260 681 E C -2.097 174.545 176.600 0.071 0.000 1.016 681 E CA -1.575 54.905 56.400 0.134 0.000 0.924 681 E CB 0.187 29.943 29.700 0.094 0.000 0.961 681 E HN 0.264 nan 8.360 nan 0.000 0.459 682 P HA 0.128 nan 4.420 nan 0.000 0.268 682 P C -0.027 177.233 177.300 -0.065 0.000 1.208 682 P CA -0.025 63.055 63.100 -0.033 0.000 0.777 682 P CB 0.912 32.548 31.700 -0.106 0.000 0.875 683 G N 0.408 109.149 108.800 -0.099 0.000 2.574 683 G HA2 0.354 4.124 3.960 -0.317 0.000 0.248 683 G HA3 0.354 4.124 3.960 -0.317 0.000 0.248 683 G C -0.600 174.234 174.900 -0.111 0.000 1.422 683 G CA -0.624 44.432 45.100 -0.073 0.000 1.051 683 G HN 0.398 nan 8.290 nan 0.000 0.560 684 V N -0.170 119.706 119.914 -0.063 0.000 2.585 684 V HA 0.271 4.201 4.120 -0.317 0.000 0.296 684 V C 0.055 176.102 176.094 -0.079 0.000 1.035 684 V CA -0.045 62.231 62.300 -0.040 0.000 1.084 684 V CB 0.965 32.791 31.823 0.005 0.000 0.953 684 V HN 0.330 nan 8.190 nan 0.000 0.483 685 V N 4.641 124.516 119.914 -0.065 0.000 2.444 685 V HA 0.362 4.292 4.120 -0.317 0.000 0.294 685 V C -0.096 175.998 176.094 -0.001 0.000 1.022 685 V CA -0.525 61.745 62.300 -0.050 0.000 0.850 685 V CB 1.711 33.493 31.823 -0.069 0.000 0.992 685 V HN 1.010 nan 8.190 nan 0.000 0.426 686 C N 3.088 122.398 119.300 0.016 0.000 2.366 686 C HA 0.649 4.920 4.460 -0.317 0.000 0.345 686 C C 1.716 176.724 174.990 0.029 0.000 1.209 686 C CA 0.038 59.065 59.018 0.014 0.000 2.050 686 C CB 1.245 28.995 27.740 0.016 0.000 2.359 686 C HN 1.021 nan 8.230 nan 0.000 0.527 687 A N 1.315 124.149 122.820 0.023 0.000 2.072 687 A HA 0.409 4.539 4.320 -0.317 0.000 0.216 687 A C 1.790 179.406 177.584 0.053 0.000 1.156 687 A CA 1.196 53.252 52.037 0.032 0.000 0.701 687 A CB -0.840 18.163 19.000 0.004 0.000 0.816 687 A HN 2.165 nan 8.150 nan 0.000 0.458 688 G N -1.302 107.532 108.800 0.056 0.000 2.147 688 G HA2 -0.288 3.482 3.960 -0.317 0.000 0.244 688 G HA3 -0.288 3.482 3.960 -0.317 0.000 0.244 688 G C 0.067 175.007 174.900 0.067 0.000 1.005 688 G CA 0.499 45.629 45.100 0.049 0.000 0.713 688 G HN 0.991 nan 8.290 nan 0.000 0.515 689 H N 0.820 119.881 119.070 -0.016 0.000 2.764 689 H HA 0.474 4.840 4.556 -0.316 0.000 0.341 689 H C 0.061 175.381 175.328 -0.013 0.000 1.072 689 H CA 0.144 56.181 56.048 -0.018 0.000 1.444 689 H CB 1.082 30.835 29.762 -0.015 0.000 1.458 689 H HN 0.113 nan 8.280 nan 0.000 0.572 690 D N 3.426 123.499 120.400 -0.544 0.000 2.422 690 D HA 0.002 4.452 4.640 -0.317 0.000 0.227 690 D C 0.060 176.101 176.300 -0.431 0.000 1.190 690 D CA -0.065 53.718 54.000 -0.361 0.000 0.905 690 D CB 0.010 40.654 40.800 -0.260 0.000 1.034 690 D HN 0.573 nan 8.370 nan 0.000 0.507 691 N N 2.939 121.532 118.700 -0.179 0.000 2.461 691 N HA -0.059 4.491 4.740 -0.317 0.000 0.188 691 N C 0.693 176.182 175.510 -0.035 0.000 1.134 691 N CA 0.171 53.194 53.050 -0.045 0.000 0.878 691 N CB 0.174 38.692 38.487 0.052 0.000 0.972 691 N HN 0.622 nan 8.380 nan 0.000 0.456 692 N N -0.092 118.573 118.700 -0.059 0.000 2.270 692 N HA -0.023 4.527 4.740 -0.317 0.000 0.198 692 N C 0.132 175.618 175.510 -0.039 0.000 1.117 692 N CA -0.063 52.965 53.050 -0.036 0.000 0.845 692 N CB 0.412 38.880 38.487 -0.032 0.000 0.980 692 N HN 0.029 nan 8.380 nan 0.000 0.486 693 Q N 2.032 121.795 119.800 -0.061 0.000 2.241 693 Q HA 0.437 4.587 4.340 -0.317 0.000 0.254 693 Q C -2.578 173.415 176.000 -0.012 0.000 0.917 693 Q CA -1.908 53.866 55.803 -0.049 0.000 0.919 693 Q CB 1.456 30.140 28.738 -0.089 0.000 1.237 693 Q HN 0.026 nan 8.270 nan 0.000 0.434 694 P HA 0.023 nan 4.420 nan 0.000 0.267 694 P C -1.081 176.261 177.300 0.070 0.000 1.200 694 P CA -0.077 63.048 63.100 0.041 0.000 0.772 694 P CB 0.505 32.228 31.700 0.038 0.000 0.855 695 D N 0.609 121.081 120.400 0.120 0.000 2.455 695 D HA 0.226 4.676 4.640 -0.317 0.000 0.241 695 D C 0.267 176.623 176.300 0.094 0.000 1.138 695 D CA 0.729 54.802 54.000 0.122 0.000 0.877 695 D CB 0.186 41.084 40.800 0.163 0.000 1.187 695 D HN 0.339 nan 8.370 nan 0.000 0.451 696 S N 0.799 116.538 115.700 0.065 0.000 2.556 696 S HA 0.302 4.582 4.470 -0.317 0.000 0.271 696 S C 0.406 175.050 174.600 0.073 0.000 1.135 696 S CA -0.920 57.326 58.200 0.076 0.000 0.858 696 S CB 0.980 64.222 63.200 0.069 0.000 1.114 696 S HN 0.288 nan 8.310 nan 0.000 0.468 697 F N 2.591 122.524 119.950 -0.029 0.000 2.069 697 F HA 0.043 4.379 4.527 -0.318 0.000 0.298 697 F C 2.483 178.275 175.800 -0.012 0.000 1.113 697 F CA 2.346 60.330 58.000 -0.028 0.000 1.214 697 F CB -0.961 38.026 39.000 -0.021 0.000 0.978 697 F HN 0.849 nan 8.300 nan 0.000 0.474 698 A N 0.484 123.283 122.820 -0.035 0.000 1.917 698 A HA -0.159 3.971 4.320 -0.317 0.000 0.219 698 A C 2.406 179.885 177.584 -0.174 0.000 1.182 698 A CA 2.343 54.294 52.037 -0.144 0.000 0.633 698 A CB -1.663 17.347 19.000 0.017 0.000 0.819 698 A HN 0.585 nan 8.150 nan 0.000 0.448 699 A N -0.695 122.082 122.820 -0.071 0.000 1.929 699 A HA 0.110 4.240 4.320 -0.317 0.000 0.216 699 A C 2.173 179.769 177.584 0.019 0.000 1.176 699 A CA 1.228 53.266 52.037 0.001 0.000 0.628 699 A CB -0.499 18.541 19.000 0.067 0.000 0.816 699 A HN 0.455 nan 8.150 nan 0.000 0.444 700 L N -0.515 120.668 121.223 -0.068 0.000 2.017 700 L HA -0.161 3.989 4.340 -0.317 0.000 0.208 700 L C 2.496 179.225 176.870 -0.235 0.000 1.073 700 L CA 0.823 55.555 54.840 -0.179 0.000 0.745 700 L CB -0.430 41.510 42.059 -0.200 0.000 0.894 700 L HN 0.307 nan 8.230 nan 0.000 0.432 701 L N -0.747 120.260 121.223 -0.360 0.000 2.056 701 L HA -0.146 4.004 4.340 -0.317 0.000 0.207 701 L C 2.690 179.353 176.870 -0.346 0.000 1.078 701 L CA 1.532 56.133 54.840 -0.397 0.000 0.749 701 L CB -1.075 40.586 42.059 -0.664 0.000 0.901 701 L HN 0.241 nan 8.230 nan 0.000 0.433 702 S N -0.446 115.076 115.700 -0.297 0.000 2.383 702 S HA -0.144 4.136 4.470 -0.317 0.000 0.229 702 S C 2.143 176.656 174.600 -0.144 0.000 1.030 702 S CA 1.439 59.502 58.200 -0.228 0.000 1.002 702 S CB -0.015 63.099 63.200 -0.144 0.000 0.829 702 S HN 0.392 nan 8.310 nan 0.000 0.467 703 S N 1.160 116.802 115.700 -0.096 0.000 2.414 703 S HA 0.190 4.470 4.470 -0.317 0.000 0.227 703 S C 1.706 176.229 174.600 -0.128 0.000 1.022 703 S CA 0.425 58.595 58.200 -0.050 0.000 0.958 703 S CB -0.199 63.025 63.200 0.040 0.000 0.797 703 S HN 0.347 nan 8.310 nan 0.000 0.493 704 L N 1.530 122.629 121.223 -0.206 0.000 2.109 704 L HA -0.075 4.075 4.340 -0.317 0.000 0.207 704 L C 2.082 178.870 176.870 -0.137 0.000 1.086 704 L CA 0.746 55.443 54.840 -0.239 0.000 0.760 704 L CB -0.434 41.438 42.059 -0.311 0.000 0.910 704 L HN 0.251 nan 8.230 nan 0.000 0.437 705 N N -0.129 118.479 118.700 -0.154 0.000 2.106 705 N HA -0.209 4.341 4.740 -0.317 0.000 0.188 705 N C 1.769 177.287 175.510 0.013 0.000 1.029 705 N CA 1.154 54.146 53.050 -0.097 0.000 0.848 705 N CB -0.150 38.176 38.487 -0.268 0.000 1.007 705 N HN 0.246 nan 8.380 nan 0.000 0.423 706 E N 1.106 121.299 120.200 -0.012 0.000 2.051 706 E HA -0.122 4.038 4.350 -0.317 0.000 0.192 706 E C 1.892 178.535 176.600 0.071 0.000 0.991 706 E CA 0.683 57.106 56.400 0.038 0.000 0.799 706 E CB -0.493 29.218 29.700 0.018 0.000 0.748 706 E HN 0.204 nan 8.360 nan 0.000 0.449 707 L N 0.218 121.465 121.223 0.040 0.000 2.017 707 L HA 0.015 4.165 4.340 -0.317 0.000 0.208 707 L C 2.260 179.214 176.870 0.139 0.000 1.073 707 L CA 2.547 57.425 54.840 0.063 0.000 0.745 707 L CB -1.215 40.846 42.059 0.004 0.000 0.894 707 L HN 0.261 nan 8.230 nan 0.000 0.432 708 G N -1.130 107.758 108.800 0.146 0.000 2.469 708 G HA2 -0.378 3.392 3.960 -0.317 0.000 0.219 708 G HA3 -0.378 3.392 3.960 -0.317 0.000 0.219 708 G C 1.518 176.742 174.900 0.540 0.000 1.150 708 G CA 0.957 46.228 45.100 0.285 0.000 0.763 708 G HN 0.567 nan 8.290 nan 0.000 0.561 709 E N 0.134 120.575 120.200 0.401 0.000 2.072 709 E HA -0.077 4.083 4.350 -0.317 0.000 0.191 709 E C 2.652 179.358 176.600 0.176 0.000 0.985 709 E CA 0.634 57.225 56.400 0.319 0.000 0.801 709 E CB -0.087 29.745 29.700 0.220 0.000 0.750 709 E HN 0.397 nan 8.360 nan 0.000 0.452 710 R N 0.003 120.603 120.500 0.166 0.000 2.096 710 R HA -0.136 4.014 4.340 -0.317 0.000 0.235 710 R C 2.535 178.967 176.300 0.221 0.000 1.127 710 R CA 1.669 57.859 56.100 0.151 0.000 0.968 710 R CB -0.151 30.236 30.300 0.145 0.000 0.861 710 R HN 0.357 nan 8.270 nan 0.000 0.440 711 Q N 0.232 120.178 119.800 0.242 0.000 2.123 711 Q HA -0.119 4.031 4.340 -0.317 0.000 0.199 711 Q C 2.115 178.216 176.000 0.168 0.000 0.966 711 Q CA 0.781 56.738 55.803 0.256 0.000 0.845 711 Q CB -0.113 28.778 28.738 0.255 0.000 0.907 711 Q HN 0.165 nan 8.270 nan 0.000 0.439 712 L N 0.674 121.935 121.223 0.063 0.000 2.081 712 L HA -0.177 3.973 4.340 -0.317 0.000 0.212 712 L C 2.095 178.836 176.870 -0.215 0.000 1.080 712 L CA 1.470 56.111 54.840 -0.332 0.000 0.754 712 L CB -0.560 40.993 42.059 -0.844 0.000 0.893 712 L HN -0.019 nan 8.230 nan 0.000 0.433 713 V N -0.396 119.430 119.914 -0.146 0.000 2.392 713 V HA -0.332 3.598 4.120 -0.317 0.000 0.249 713 V C 2.511 178.464 176.094 -0.235 0.000 1.059 713 V CA 2.067 64.244 62.300 -0.206 0.000 1.051 713 V CB -1.022 30.652 31.823 -0.249 0.000 0.658 713 V HN 0.587 nan 8.190 nan 0.000 0.455 714 H N -1.053 118.009 119.070 -0.014 0.000 2.448 714 H HA 0.072 4.439 4.556 -0.316 0.000 0.292 714 H C 2.354 177.714 175.328 0.052 0.000 1.035 714 H CA 1.382 57.442 56.048 0.019 0.000 1.349 714 H CB 0.111 29.882 29.762 0.014 0.000 1.425 714 H HN 0.336 nan 8.280 nan 0.000 0.539 715 V N 0.818 120.797 119.914 0.108 0.000 2.427 715 V HA -0.177 3.753 4.120 -0.317 0.000 0.248 715 V C 2.682 178.863 176.094 0.144 0.000 1.051 715 V CA 1.019 63.397 62.300 0.130 0.000 1.048 715 V CB -0.469 31.367 31.823 0.021 0.000 0.666 715 V HN 0.157 nan 8.190 nan 0.000 0.456 716 V N -0.218 119.691 119.914 -0.009 0.000 2.307 716 V HA -0.231 3.699 4.120 -0.317 0.000 0.245 716 V C 2.396 178.461 176.094 -0.047 0.000 1.045 716 V CA 1.911 64.175 62.300 -0.060 0.000 1.024 716 V CB -0.665 31.100 31.823 -0.097 0.000 0.651 716 V HN 0.514 nan 8.190 nan 0.000 0.449 717 K N -1.180 119.216 120.400 -0.006 0.000 2.148 717 K HA -0.217 3.913 4.320 -0.317 0.000 0.204 717 K C 1.953 178.574 176.600 0.036 0.000 1.050 717 K CA 1.794 58.084 56.287 0.005 0.000 0.942 717 K CB -0.260 32.248 32.500 0.014 0.000 0.724 717 K HN 0.661 nan 8.250 nan 0.000 0.446 718 W N 1.648 122.890 121.300 -0.096 0.000 2.378 718 W HA -0.145 4.325 4.660 -0.316 0.000 0.313 718 W C 2.129 178.524 176.519 -0.208 0.000 1.197 718 W CA 1.821 59.103 57.345 -0.106 0.000 1.304 718 W CB -0.393 29.023 29.460 -0.074 0.000 1.148 718 W HN 0.014 nan 8.180 nan 0.000 0.494 719 A N 0.936 123.475 122.820 -0.468 0.000 1.902 719 A HA -0.220 3.910 4.320 -0.317 0.000 0.217 719 A C 1.940 178.830 177.584 -1.156 0.000 1.181 719 A CA 2.053 53.402 52.037 -1.146 0.000 0.623 719 A CB -0.792 17.614 19.000 -0.990 0.000 0.818 719 A HN 0.416 nan 8.150 nan 0.000 0.443 720 K N -0.441 119.588 120.400 -0.618 0.000 2.362 720 K HA 0.048 4.178 4.320 -0.317 0.000 0.200 720 K C 1.609 178.142 176.600 -0.112 0.000 1.046 720 K CA 0.807 56.975 56.287 -0.199 0.000 0.952 720 K CB -0.165 32.324 32.500 -0.019 0.000 0.753 720 K HN 0.445 nan 8.250 nan 0.000 0.466 721 A N 0.681 123.369 122.820 -0.220 0.000 2.308 721 A HA 0.098 4.229 4.320 -0.317 0.000 0.217 721 A C 0.330 177.808 177.584 -0.178 0.000 1.216 721 A CA -0.231 51.721 52.037 -0.142 0.000 0.864 721 A CB 0.112 19.046 19.000 -0.110 0.000 0.902 721 A HN 0.067 nan 8.150 nan 0.000 0.499 722 L N 0.998 122.052 121.223 -0.281 0.000 2.397 722 L HA 0.365 4.515 4.340 -0.317 0.000 0.271 722 L C -2.374 174.547 176.870 0.085 0.000 1.148 722 L CA -2.052 52.676 54.840 -0.187 0.000 0.825 722 L CB 0.404 42.242 42.059 -0.369 0.000 1.117 722 L HN -0.029 nan 8.230 nan 0.000 0.456 723 P HA 0.152 nan 4.420 nan 0.000 0.262 723 P C 0.642 178.084 177.300 0.238 0.000 1.182 723 P CA 1.006 64.216 63.100 0.183 0.000 0.761 723 P CB 0.483 32.311 31.700 0.214 0.000 0.795 724 G N 2.690 111.567 108.800 0.129 0.000 2.257 724 G HA2 -0.398 3.372 3.960 -0.317 0.000 0.267 724 G HA3 -0.398 3.372 3.960 -0.317 0.000 0.267 724 G C 0.924 175.884 174.900 0.100 0.000 0.984 724 G CA 0.359 45.504 45.100 0.075 0.000 0.626 724 G HN 0.509 nan 8.290 nan 0.000 0.540 725 F N 1.870 121.851 119.950 0.051 0.000 2.202 725 F HA -0.018 4.319 4.527 -0.317 0.000 0.301 725 F C 2.607 178.425 175.800 0.029 0.000 1.082 725 F CA 2.112 60.154 58.000 0.071 0.000 1.313 725 F CB 0.005 39.028 39.000 0.038 0.000 1.024 725 F HN 0.131 nan 8.300 nan 0.000 0.495 726 R N 0.519 121.059 120.500 0.066 0.000 2.241 726 R HA -0.132 4.018 4.340 -0.317 0.000 0.224 726 R C 1.690 177.912 176.300 -0.130 0.000 1.101 726 R CA 1.159 57.241 56.100 -0.031 0.000 0.995 726 R CB -1.441 28.865 30.300 0.011 0.000 0.870 726 R HN 0.526 nan 8.270 nan 0.000 0.463 727 N N 0.247 118.847 118.700 -0.165 0.000 2.188 727 N HA -0.043 4.507 4.740 -0.317 0.000 0.184 727 N C 0.348 175.747 175.510 -0.184 0.000 1.018 727 N CA 0.082 52.978 53.050 -0.257 0.000 0.858 727 N CB 0.030 38.301 38.487 -0.360 0.000 0.989 727 N HN 0.046 nan 8.380 nan 0.000 0.426 728 L N 1.369 122.496 121.223 -0.160 0.000 2.499 728 L HA -0.071 4.079 4.340 -0.317 0.000 0.281 728 L C 1.051 177.924 176.870 0.005 0.000 1.234 728 L CA -0.038 54.777 54.840 -0.041 0.000 0.839 728 L CB 0.106 42.033 42.059 -0.220 0.000 1.104 728 L HN 0.400 nan 8.230 nan 0.000 0.500 729 H N 1.539 120.629 119.070 0.034 0.000 2.815 729 H HA 0.005 4.371 4.556 -0.317 0.000 0.350 729 H C 0.899 176.210 175.328 -0.027 0.000 1.080 729 H CA -0.186 55.876 56.048 0.024 0.000 1.433 729 H CB 1.367 31.154 29.762 0.043 0.000 1.432 729 H HN 0.417 nan 8.280 nan 0.000 0.592 730 V N 4.324 124.107 119.914 -0.218 0.000 2.370 730 V HA -0.302 3.628 4.120 -0.317 0.000 0.252 730 V C 1.849 178.036 176.094 0.155 0.000 1.068 730 V CA 2.287 64.560 62.300 -0.044 0.000 1.061 730 V CB -0.286 31.458 31.823 -0.133 0.000 0.656 730 V HN 0.734 nan 8.190 nan 0.000 0.455 731 D N -0.495 120.182 120.400 0.463 0.000 2.194 731 D HA -0.091 4.359 4.640 -0.317 0.000 0.204 731 D C 1.880 178.235 176.300 0.092 0.000 0.964 731 D CA 1.009 55.133 54.000 0.206 0.000 0.846 731 D CB -0.204 40.655 40.800 0.099 0.000 0.962 731 D HN 0.463 nan 8.370 nan 0.000 0.490 732 D N 0.961 121.433 120.400 0.120 0.000 2.149 732 D HA -0.094 4.356 4.640 -0.317 0.000 0.201 732 D C 2.091 178.419 176.300 0.047 0.000 0.972 732 D CA 0.562 54.596 54.000 0.057 0.000 0.835 732 D CB -0.117 40.735 40.800 0.086 0.000 0.966 732 D HN 0.327 nan 8.370 nan 0.000 0.476 733 Q N 0.379 120.183 119.800 0.007 0.000 2.014 733 Q HA -0.186 3.964 4.340 -0.317 0.000 0.207 733 Q C 2.292 178.402 176.000 0.183 0.000 0.993 733 Q CA 1.358 57.160 55.803 -0.002 0.000 0.850 733 Q CB -0.265 28.438 28.738 -0.059 0.000 0.916 733 Q HN 0.295 nan 8.270 nan 0.000 0.417 734 M N 0.341 119.993 119.600 0.087 0.000 2.086 734 M HA -0.170 4.120 4.480 -0.317 0.000 0.261 734 M C 2.127 178.377 176.300 -0.082 0.000 1.067 734 M CA 1.913 57.227 55.300 0.023 0.000 1.116 734 M CB -0.211 32.388 32.600 -0.002 0.000 1.348 734 M HN 0.239 nan 8.290 nan 0.000 0.407 735 A N -0.080 122.649 122.820 -0.153 0.000 1.902 735 A HA -0.109 4.021 4.320 -0.317 0.000 0.217 735 A C 2.059 179.287 177.584 -0.594 0.000 1.181 735 A CA 1.899 53.657 52.037 -0.465 0.000 0.623 735 A CB -1.131 17.666 19.000 -0.338 0.000 0.818 735 A HN 0.445 nan 8.150 nan 0.000 0.443 736 V N 0.193 120.029 119.914 -0.131 0.000 2.407 736 V HA -0.258 3.672 4.120 -0.317 0.000 0.248 736 V C 2.400 178.554 176.094 0.099 0.000 1.055 736 V CA 1.963 64.320 62.300 0.095 0.000 1.049 736 V CB -0.657 31.333 31.823 0.279 0.000 0.662 736 V HN 0.566 nan 8.190 nan 0.000 0.455 737 I N -0.556 120.062 120.570 0.081 0.000 2.252 737 I HA -0.285 3.695 4.170 -0.317 0.000 0.245 737 I C 2.667 178.826 176.117 0.070 0.000 1.102 737 I CA 1.559 62.899 61.300 0.067 0.000 1.385 737 I CB -0.344 37.670 38.000 0.024 0.000 1.064 737 I HN 0.342 nan 8.210 nan 0.000 0.414 738 Q N -0.247 119.539 119.800 -0.024 0.000 2.084 738 Q HA -0.213 3.937 4.340 -0.317 0.000 0.202 738 Q C 2.248 178.398 176.000 0.250 0.000 0.978 738 Q CA 1.720 57.567 55.803 0.074 0.000 0.844 738 Q CB -0.132 28.563 28.738 -0.071 0.000 0.898 738 Q HN 0.455 nan 8.270 nan 0.000 0.426 739 Y N 0.177 120.586 120.300 0.182 0.000 2.145 739 Y HA -0.161 4.199 4.550 -0.317 0.000 0.286 739 Y C 2.603 178.631 175.900 0.214 0.000 1.145 739 Y CA 1.292 59.480 58.100 0.148 0.000 1.148 739 Y CB -0.818 37.686 38.460 0.072 0.000 0.981 739 Y HN 0.149 nan 8.280 nan 0.000 0.507 740 S N -1.210 114.704 115.700 0.356 0.000 2.593 740 S HA -0.089 4.191 4.470 -0.317 0.000 0.217 740 S C 1.631 176.416 174.600 0.308 0.000 0.966 740 S CA -0.047 58.315 58.200 0.270 0.000 0.914 740 S CB -0.794 62.508 63.200 0.170 0.000 0.776 740 S HN 0.527 nan 8.310 nan 0.000 0.523 741 W N 2.610 123.996 121.300 0.144 0.000 2.317 741 W HA -0.190 4.281 4.660 -0.316 0.000 0.318 741 W C 1.877 178.458 176.519 0.103 0.000 1.227 741 W CA 1.667 59.081 57.345 0.115 0.000 1.269 741 W CB -0.981 28.556 29.460 0.129 0.000 1.155 741 W HN 0.428 nan 8.180 nan 0.000 0.484 742 M N 1.108 120.786 119.600 0.129 0.000 2.067 742 M HA 0.045 4.335 4.480 -0.317 0.000 0.260 742 M C 2.325 178.611 176.300 -0.024 0.000 1.069 742 M CA 2.741 57.968 55.300 -0.122 0.000 1.117 742 M CB -1.452 30.932 32.600 -0.360 0.000 1.334 742 M HN 0.032 nan 8.290 nan 0.000 0.407 743 G N -0.139 108.682 108.800 0.034 0.000 2.442 743 G HA2 -0.178 3.592 3.960 -0.317 0.000 0.219 743 G HA3 -0.178 3.592 3.960 -0.317 0.000 0.219 743 G C 1.502 176.456 174.900 0.090 0.000 1.141 743 G CA 1.201 46.330 45.100 0.048 0.000 0.763 743 G HN 0.504 nan 8.290 nan 0.000 0.554 744 L N -0.250 121.032 121.223 0.099 0.000 2.093 744 L HA -0.004 4.146 4.340 -0.317 0.000 0.208 744 L C 3.094 180.029 176.870 0.108 0.000 1.085 744 L CA 0.919 55.803 54.840 0.073 0.000 0.755 744 L CB -0.285 41.789 42.059 0.025 0.000 0.904 744 L HN 0.209 nan 8.230 nan 0.000 0.435 745 M N -1.174 118.498 119.600 0.120 0.000 2.132 745 M HA -0.169 4.121 4.480 -0.317 0.000 0.263 745 M C 2.345 178.698 176.300 0.089 0.000 1.065 745 M CA 1.268 56.631 55.300 0.104 0.000 1.122 745 M CB -0.337 32.326 32.600 0.105 0.000 1.365 745 M HN 0.083 nan 8.290 nan 0.000 0.411 746 V N 0.043 120.011 119.914 0.090 0.000 2.287 746 V HA -0.282 3.648 4.120 -0.317 0.000 0.248 746 V C 2.149 178.358 176.094 0.192 0.000 1.053 746 V CA 1.963 64.314 62.300 0.084 0.000 1.027 746 V CB -0.740 31.129 31.823 0.077 0.000 0.646 746 V HN 0.322 nan 8.190 nan 0.000 0.447 747 F N 1.136 121.154 119.950 0.113 0.000 2.102 747 F HA -0.120 4.215 4.527 -0.319 0.000 0.298 747 F C 2.293 178.284 175.800 0.319 0.000 1.105 747 F CA 1.410 59.561 58.000 0.252 0.000 1.239 747 F CB -0.581 38.532 39.000 0.189 0.000 0.991 747 F HN 0.079 nan 8.300 nan 0.000 0.474 748 A N -0.159 122.847 122.820 0.310 0.000 1.969 748 A HA -0.162 3.968 4.320 -0.317 0.000 0.218 748 A C 2.273 179.898 177.584 0.069 0.000 1.169 748 A CA 1.503 53.678 52.037 0.230 0.000 0.635 748 A CB -0.732 18.362 19.000 0.156 0.000 0.810 748 A HN 0.458 nan 8.150 nan 0.000 0.445 749 M N 0.007 119.622 119.600 0.025 0.000 2.200 749 M HA -0.055 4.235 4.480 -0.317 0.000 0.265 749 M C 2.003 178.240 176.300 -0.105 0.000 1.066 749 M CA 1.751 57.001 55.300 -0.084 0.000 1.127 749 M CB -1.125 31.344 32.600 -0.218 0.000 1.379 749 M HN 0.383 nan 8.290 nan 0.000 0.420 750 G N -0.434 108.355 108.800 -0.020 0.000 2.408 750 G HA2 -0.265 3.505 3.960 -0.317 0.000 0.217 750 G HA3 -0.265 3.505 3.960 -0.317 0.000 0.217 750 G C 1.447 176.341 174.900 -0.010 0.000 1.150 750 G CA 0.432 45.574 45.100 0.070 0.000 0.776 750 G HN 0.689 nan 8.290 nan 0.000 0.542 751 W N 1.612 122.564 121.300 -0.581 0.000 2.381 751 W HA -0.002 4.465 4.660 -0.321 0.000 0.301 751 W C 2.434 178.602 176.519 -0.584 0.000 1.205 751 W CA 0.869 57.563 57.345 -1.083 0.000 1.285 751 W CB -0.068 28.351 29.460 -1.735 0.000 1.133 751 W HN 0.155 nan 8.180 nan 0.000 0.521 752 R N 0.295 120.584 120.500 -0.353 0.000 2.081 752 R HA -0.133 4.017 4.340 -0.317 0.000 0.235 752 R C 2.441 178.477 176.300 -0.440 0.000 1.131 752 R CA 2.003 57.873 56.100 -0.383 0.000 0.960 752 R CB -0.749 29.489 30.300 -0.104 0.000 0.856 752 R HN 0.046 nan 8.270 nan 0.000 0.436 753 S N 0.699 116.250 115.700 -0.248 0.000 2.382 753 S HA -0.148 4.132 4.470 -0.317 0.000 0.228 753 S C 1.469 175.913 174.600 -0.260 0.000 1.027 753 S CA 1.171 59.258 58.200 -0.188 0.000 0.991 753 S CB -0.287 62.847 63.200 -0.111 0.000 0.823 753 S HN 0.296 nan 8.310 nan 0.000 0.469 754 F N 3.077 122.767 119.950 -0.433 0.000 2.084 754 F HA -0.141 4.199 4.527 -0.312 0.000 0.296 754 F C 2.690 178.146 175.800 -0.574 0.000 1.111 754 F CA 1.946 59.663 58.000 -0.471 0.000 1.224 754 F CB -1.246 37.458 39.000 -0.494 0.000 0.991 754 F HN 0.284 nan 8.300 nan 0.000 0.471 755 T N -1.374 112.500 114.554 -1.132 0.000 2.777 755 T HA -0.124 4.036 4.350 -0.317 0.000 0.266 755 T C 1.666 175.891 174.700 -0.792 0.000 1.040 755 T CA 1.708 63.124 62.100 -1.139 0.000 1.141 755 T CB -0.840 67.396 68.868 -1.054 0.000 0.868 755 T HN 0.303 nan 8.240 nan 0.000 0.444 756 N N 1.481 119.745 118.700 -0.727 0.000 2.148 756 N HA 0.036 4.586 4.740 -0.317 0.000 0.186 756 N C 1.682 176.912 175.510 -0.467 0.000 1.031 756 N CA 1.598 54.252 53.050 -0.659 0.000 0.848 756 N CB -0.077 37.749 38.487 -1.100 0.000 1.005 756 N HN 0.530 nan 8.380 nan 0.000 0.427 757 V N -3.869 115.807 119.914 -0.395 0.000 3.380 757 V HA 0.420 4.350 4.120 -0.317 0.000 0.307 757 V C -0.211 175.751 176.094 -0.220 0.000 1.434 757 V CA -0.385 61.779 62.300 -0.226 0.000 1.075 757 V CB -0.523 31.252 31.823 -0.081 0.000 0.954 757 V HN 0.147 nan 8.190 nan 0.000 0.444 758 N N 1.168 119.667 118.700 -0.335 0.000 2.741 758 N HA -0.233 4.318 4.740 -0.317 0.000 0.250 758 N C 0.572 176.000 175.510 -0.137 0.000 1.115 758 N CA 1.075 53.954 53.050 -0.286 0.000 0.724 758 N CB -1.615 36.742 38.487 -0.217 0.000 1.090 758 N HN 0.814 nan 8.380 nan 0.000 0.558 759 S N -3.402 112.226 115.700 -0.120 0.000 3.084 759 S HA -0.306 3.974 4.470 -0.317 0.000 0.277 759 S C 1.301 175.868 174.600 -0.056 0.000 1.295 759 S CA 1.347 59.498 58.200 -0.081 0.000 1.170 759 S CB -0.889 62.248 63.200 -0.105 0.000 1.412 759 S HN 0.610 nan 8.310 nan 0.000 0.669 760 R N 0.565 121.036 120.500 -0.047 0.000 2.148 760 R HA 0.266 4.416 4.340 -0.317 0.000 0.227 760 R C 0.716 177.029 176.300 0.022 0.000 1.103 760 R CA 1.638 57.731 56.100 -0.011 0.000 0.983 760 R CB 0.037 30.328 30.300 -0.016 0.000 0.874 760 R HN 0.672 nan 8.270 nan 0.000 0.451 761 M N -1.406 118.210 119.600 0.026 0.000 2.755 761 M HA 0.314 4.604 4.480 -0.317 0.000 0.273 761 M C -1.315 175.014 176.300 0.048 0.000 1.278 761 M CA -0.967 54.377 55.300 0.074 0.000 0.819 761 M CB 2.275 34.945 32.600 0.118 0.000 1.694 761 M HN -0.252 nan 8.290 nan 0.000 0.460 762 L N 1.410 122.676 121.223 0.071 0.000 2.255 762 L HA 0.314 4.464 4.340 -0.317 0.000 0.289 762 L C -1.117 175.715 176.870 -0.064 0.000 1.046 762 L CA -0.420 54.359 54.840 -0.102 0.000 0.816 762 L CB 0.410 42.312 42.059 -0.261 0.000 1.197 762 L HN 0.554 nan 8.230 nan 0.000 0.427 763 Y N 3.658 123.829 120.300 -0.216 0.000 2.623 763 Y HA 0.107 4.467 4.550 -0.317 0.000 0.341 763 Y C 0.850 176.648 175.900 -0.170 0.000 1.292 763 Y CA -0.007 58.014 58.100 -0.132 0.000 1.840 763 Y CB -0.225 38.147 38.460 -0.146 0.000 1.865 763 Y HN 0.492 nan 8.280 nan 0.000 0.440 764 F N 1.869 121.680 119.950 -0.232 0.000 2.171 764 F HA 0.039 4.378 4.527 -0.314 0.000 0.300 764 F C 1.445 177.110 175.800 -0.225 0.000 1.090 764 F CA 1.172 59.026 58.000 -0.243 0.000 1.293 764 F CB -0.082 38.694 39.000 -0.374 0.000 1.013 764 F HN 0.388 nan 8.300 nan 0.000 0.486 765 A N -2.009 120.694 122.820 -0.194 0.000 2.586 765 A HA 0.461 4.591 4.320 -0.317 0.000 0.291 765 A C -2.164 175.073 177.584 -0.578 0.000 1.062 765 A CA -1.022 50.856 52.037 -0.264 0.000 0.666 765 A CB 0.142 19.089 19.000 -0.088 0.000 1.281 765 A HN -0.172 nan 8.150 nan 0.000 0.421 766 P HA -0.144 nan 4.420 nan 0.000 0.216 766 P C 0.427 177.610 177.300 -0.195 0.000 1.153 766 P CA 1.985 64.888 63.100 -0.327 0.000 0.858 766 P CB 0.088 31.765 31.700 -0.039 0.000 0.789 767 D N -1.621 118.717 120.400 -0.105 0.000 2.358 767 D HA 0.088 4.538 4.640 -0.317 0.000 0.224 767 D C 0.117 176.431 176.300 0.023 0.000 1.123 767 D CA -0.062 53.930 54.000 -0.014 0.000 0.833 767 D CB -0.347 40.468 40.800 0.026 0.000 0.946 767 D HN 0.107 nan 8.370 nan 0.000 0.505 768 L N 0.756 121.950 121.223 -0.048 0.000 2.420 768 L HA 0.266 4.416 4.340 -0.317 0.000 0.260 768 L C -1.636 175.283 176.870 0.081 0.000 1.508 768 L CA -0.576 54.267 54.840 0.005 0.000 0.835 768 L CB 1.421 43.432 42.059 -0.080 0.000 1.018 768 L HN -0.212 nan 8.230 nan 0.000 0.520 769 V N 2.635 122.623 119.914 0.123 0.000 2.394 769 V HA 0.451 4.381 4.120 -0.317 0.000 0.282 769 V C -0.235 176.116 176.094 0.429 0.000 1.031 769 V CA -0.351 62.061 62.300 0.187 0.000 0.881 769 V CB 1.323 33.189 31.823 0.072 0.000 0.982 769 V HN 0.262 nan 8.190 nan 0.000 0.451 770 F N 4.836 124.889 119.950 0.171 0.000 2.405 770 F HA 0.458 4.794 4.527 -0.318 0.000 0.355 770 F C 0.602 176.481 175.800 0.131 0.000 1.121 770 F CA -1.353 56.745 58.000 0.164 0.000 1.112 770 F CB 1.080 40.254 39.000 0.289 0.000 1.126 770 F HN 0.672 nan 8.300 nan 0.000 0.481 771 N N 1.507 120.336 118.700 0.216 0.000 2.478 771 N HA 0.204 4.754 4.740 -0.317 0.000 0.275 771 N C 0.674 176.300 175.510 0.194 0.000 1.221 771 N CA -0.640 52.516 53.050 0.177 0.000 0.979 771 N CB 0.489 39.060 38.487 0.140 0.000 1.202 771 N HN 0.431 nan 8.380 nan 0.000 0.564 772 E N -0.775 119.548 120.200 0.206 0.000 2.130 772 E HA -0.267 3.893 4.350 -0.317 0.000 0.196 772 E C 1.135 177.899 176.600 0.273 0.000 0.998 772 E CA 1.340 57.905 56.400 0.276 0.000 0.806 772 E CB -0.399 29.464 29.700 0.271 0.000 0.738 772 E HN 0.665 nan 8.360 nan 0.000 0.459 773 Y N 1.502 121.851 120.300 0.081 0.000 2.165 773 Y HA -0.219 4.141 4.550 -0.318 0.000 0.286 773 Y C 2.480 178.394 175.900 0.023 0.000 1.155 773 Y CA 1.862 59.982 58.100 0.034 0.000 1.164 773 Y CB -0.108 38.346 38.460 -0.011 0.000 0.978 773 Y HN -0.148 nan 8.280 nan 0.000 0.513 774 R N -0.572 119.865 120.500 -0.105 0.000 2.090 774 R HA -0.068 4.082 4.340 -0.317 0.000 0.228 774 R C 2.314 178.376 176.300 -0.397 0.000 1.110 774 R CA 1.486 57.303 56.100 -0.472 0.000 0.973 774 R CB -0.199 29.621 30.300 -0.799 0.000 0.869 774 R HN 0.393 nan 8.270 nan 0.000 0.440 775 M N -0.793 118.806 119.600 -0.000 0.000 2.117 775 M HA -0.227 4.063 4.480 -0.317 0.000 0.262 775 M C 2.256 178.725 176.300 0.282 0.000 1.065 775 M CA 1.634 57.096 55.300 0.270 0.000 1.114 775 M CB -0.496 32.299 32.600 0.325 0.000 1.361 775 M HN 0.316 nan 8.290 nan 0.000 0.408 776 H N 0.645 119.807 119.070 0.153 0.000 2.357 776 H HA -0.129 4.236 4.556 -0.318 0.000 0.301 776 H C 1.962 177.240 175.328 -0.083 0.000 1.082 776 H CA 1.750 57.808 56.048 0.018 0.000 1.342 776 H CB -0.012 29.669 29.762 -0.135 0.000 1.389 776 H HN 0.303 nan 8.280 nan 0.000 0.511 777 K N 0.720 121.043 120.400 -0.127 0.000 2.148 777 K HA -0.087 4.043 4.320 -0.317 0.000 0.204 777 K C 2.359 178.976 176.600 0.030 0.000 1.050 777 K CA 1.280 57.477 56.287 -0.150 0.000 0.942 777 K CB -0.007 32.310 32.500 -0.305 0.000 0.724 777 K HN 0.299 nan 8.250 nan 0.000 0.446 778 S N 0.248 115.965 115.700 0.028 0.000 2.481 778 S HA -0.052 4.228 4.470 -0.317 0.000 0.231 778 S C 0.576 175.374 174.600 0.331 0.000 0.996 778 S CA 0.606 58.922 58.200 0.194 0.000 0.942 778 S CB -0.310 62.992 63.200 0.170 0.000 0.768 778 S HN 0.437 nan 8.310 nan 0.000 0.520 779 R N -0.935 119.644 120.500 0.131 0.000 3.951 779 R HA -0.130 4.020 4.340 -0.317 0.000 0.352 779 R C -0.246 176.074 176.300 0.033 0.000 1.178 779 R CA 1.415 57.569 56.100 0.090 0.000 0.949 779 R CB -2.399 28.006 30.300 0.174 0.000 1.452 779 R HN 0.520 nan 8.270 nan 0.000 0.540 780 M N -0.840 118.699 119.600 -0.101 0.000 2.778 780 M HA 0.147 4.437 4.480 -0.317 0.000 0.359 780 M C 0.833 177.108 176.300 -0.042 0.000 1.216 780 M CA -0.213 54.906 55.300 -0.303 0.000 0.935 780 M CB 0.333 32.619 32.600 -0.524 0.000 1.330 780 M HN 0.174 nan 8.290 nan 0.000 0.516 781 Y N 0.716 120.988 120.300 -0.045 0.000 2.128 781 Y HA -0.293 4.068 4.550 -0.316 0.000 0.284 781 Y C 2.613 178.529 175.900 0.028 0.000 1.154 781 Y CA 2.515 60.628 58.100 0.021 0.000 1.149 781 Y CB 0.039 38.520 38.460 0.035 0.000 0.976 781 Y HN 0.385 nan 8.280 nan 0.000 0.505 782 S N -0.305 115.464 115.700 0.115 0.000 2.359 782 S HA -0.308 3.972 4.470 -0.317 0.000 0.224 782 S C 1.840 176.405 174.600 -0.059 0.000 1.035 782 S CA 1.991 60.215 58.200 0.039 0.000 1.018 782 S CB -0.350 62.902 63.200 0.086 0.000 0.876 782 S HN 0.659 nan 8.310 nan 0.000 0.448 783 Q N 0.188 119.953 119.800 -0.057 0.000 2.079 783 Q HA -0.000 4.150 4.340 -0.317 0.000 0.200 783 Q C 2.579 178.527 176.000 -0.086 0.000 0.974 783 Q CA 1.772 57.535 55.803 -0.067 0.000 0.840 783 Q CB -0.872 27.814 28.738 -0.086 0.000 0.898 783 Q HN 0.632 nan 8.270 nan 0.000 0.430 784 C N -0.633 118.604 119.300 -0.106 0.000 2.432 784 C HA -0.091 4.179 4.460 -0.317 0.000 0.277 784 C C 2.582 177.479 174.990 -0.155 0.000 1.249 784 C CA 0.571 59.533 59.018 -0.092 0.000 1.725 784 C CB -0.814 26.916 27.740 -0.018 0.000 2.028 784 C HN 0.345 nan 8.230 nan 0.000 0.477 785 V N 0.992 120.737 119.914 -0.281 0.000 2.490 785 V HA -0.219 3.711 4.120 -0.317 0.000 0.250 785 V C 2.527 178.577 176.094 -0.073 0.000 1.061 785 V CA 1.805 63.971 62.300 -0.224 0.000 1.064 785 V CB -0.682 30.955 31.823 -0.309 0.000 0.670 785 V HN 0.538 nan 8.190 nan 0.000 0.461 786 R N -0.604 119.856 120.500 -0.067 0.000 2.090 786 R HA -0.010 4.140 4.340 -0.317 0.000 0.228 786 R C 2.267 178.570 176.300 0.005 0.000 1.110 786 R CA 1.340 57.428 56.100 -0.021 0.000 0.973 786 R CB -0.313 29.969 30.300 -0.030 0.000 0.869 786 R HN 0.438 nan 8.270 nan 0.000 0.440 787 M N -0.006 119.573 119.600 -0.035 0.000 2.319 787 M HA -0.072 4.218 4.480 -0.317 0.000 0.265 787 M C 2.402 178.669 176.300 -0.056 0.000 1.068 787 M CA 1.199 56.471 55.300 -0.047 0.000 1.118 787 M CB -0.206 32.332 32.600 -0.104 0.000 1.395 787 M HN 0.073 nan 8.290 nan 0.000 0.435 788 R N -0.217 120.249 120.500 -0.056 0.000 2.075 788 R HA -0.182 3.968 4.340 -0.317 0.000 0.232 788 R C 2.290 178.540 176.300 -0.084 0.000 1.126 788 R CA 1.405 57.466 56.100 -0.066 0.000 0.963 788 R CB -0.455 29.817 30.300 -0.047 0.000 0.858 788 R HN 0.447 nan 8.270 nan 0.000 0.435 789 H N 0.893 119.898 119.070 -0.109 0.000 2.387 789 H HA -0.127 4.223 4.556 -0.344 0.000 0.299 789 H C 1.999 177.203 175.328 -0.205 0.000 1.090 789 H CA 1.380 57.358 56.048 -0.116 0.000 1.332 789 H CB -0.024 29.734 29.762 -0.007 0.000 1.386 789 H HN 0.204 nan 8.280 nan 0.000 0.516 790 L N 0.079 121.293 121.223 -0.016 0.000 2.046 790 L HA -0.162 3.988 4.340 -0.317 0.000 0.208 790 L C 2.523 179.205 176.870 -0.313 0.000 1.077 790 L CA 1.863 56.621 54.840 -0.137 0.000 0.747 790 L CB -0.888 41.143 42.059 -0.047 0.000 0.896 790 L HN 0.242 nan 8.230 nan 0.000 0.432 791 S N -0.442 115.168 115.700 -0.149 0.000 2.383 791 S HA -0.247 4.033 4.470 -0.317 0.000 0.229 791 S C 1.815 176.251 174.600 -0.273 0.000 1.030 791 S CA 1.539 59.722 58.200 -0.029 0.000 1.002 791 S CB -0.083 63.092 63.200 -0.041 0.000 0.829 791 S HN 0.625 nan 8.310 nan 0.000 0.467 792 Q N 0.008 119.454 119.800 -0.591 0.000 2.230 792 Q HA -0.016 4.134 4.340 -0.317 0.000 0.202 792 Q C 2.112 177.281 176.000 -1.386 0.000 0.963 792 Q CA 0.927 56.055 55.803 -1.124 0.000 0.866 792 Q CB -0.106 27.637 28.738 -1.658 0.000 0.931 792 Q HN 0.605 nan 8.270 nan 0.000 0.452 793 E N 0.433 120.076 120.200 -0.929 0.000 2.110 793 E HA -0.156 4.004 4.350 -0.317 0.000 0.193 793 E C 1.728 178.029 176.600 -0.499 0.000 0.988 793 E CA 0.877 56.974 56.400 -0.505 0.000 0.804 793 E CB -0.143 29.333 29.700 -0.374 0.000 0.745 793 E HN 0.328 nan 8.360 nan 0.000 0.458 794 F N 0.880 120.508 119.950 -0.535 0.000 2.161 794 F HA -0.122 4.221 4.527 -0.307 0.000 0.300 794 F C 2.484 177.671 175.800 -1.021 0.000 1.089 794 F CA 1.430 59.045 58.000 -0.642 0.000 1.282 794 F CB -0.850 37.724 39.000 -0.709 0.000 1.010 794 F HN 0.074 nan 8.300 nan 0.000 0.485 795 G N -1.333 106.771 108.800 -1.160 0.000 2.408 795 G HA2 -0.158 3.612 3.960 -0.317 0.000 0.213 795 G HA3 -0.158 3.612 3.960 -0.317 0.000 0.213 795 G C 1.404 176.220 174.900 -0.141 0.000 1.177 795 G CA 0.290 44.947 45.100 -0.739 0.000 0.802 795 G HN 0.222 nan 8.290 nan 0.000 0.533 796 W N 1.000 122.195 121.300 -0.176 0.000 2.338 796 W HA 0.095 4.771 4.660 0.026 0.000 0.304 796 W C 2.300 178.777 176.519 -0.069 0.000 1.212 796 W CA 0.418 57.704 57.345 -0.097 0.000 1.264 796 W CB -1.051 28.343 29.460 -0.111 0.000 1.142 796 W HN 0.134 nan 8.180 nan 0.000 0.512 797 L N -0.109 121.194 121.223 0.134 0.000 2.558 797 L HA 0.017 4.167 4.340 -0.317 0.000 0.225 797 L C 0.668 177.590 176.870 0.087 0.000 1.128 797 L CA 0.430 55.326 54.840 0.094 0.000 0.868 797 L CB -0.764 41.330 42.059 0.057 0.000 1.006 797 L HN 0.005 nan 8.230 nan 0.000 0.454 798 Q N 0.857 120.695 119.800 0.062 0.000 2.460 798 Q HA -0.188 3.962 4.340 -0.317 0.000 0.311 798 Q C -0.409 175.684 176.000 0.156 0.000 1.396 798 Q CA 0.118 55.980 55.803 0.098 0.000 0.838 798 Q CB -1.133 27.673 28.738 0.112 0.000 1.140 798 Q HN 0.266 nan 8.270 nan 0.000 0.415 799 I N 1.745 122.436 120.570 0.201 0.000 2.587 799 I HA -0.011 3.969 4.170 -0.317 0.000 0.284 799 I C 1.667 178.013 176.117 0.380 0.000 1.134 799 I CA 0.921 62.412 61.300 0.319 0.000 1.410 799 I CB -0.196 38.127 38.000 0.538 0.000 1.392 799 I HN 0.278 nan 8.210 nan 0.000 0.545 800 T N 4.925 119.638 114.554 0.265 0.000 2.868 800 T HA 0.244 4.404 4.350 -0.317 0.000 0.292 800 T C -1.722 173.101 174.700 0.204 0.000 1.028 800 T CA -1.482 60.771 62.100 0.256 0.000 1.059 800 T CB 1.136 70.107 68.868 0.172 0.000 0.991 800 T HN 0.324 nan 8.240 nan 0.000 0.531 801 P HA -0.074 nan 4.420 nan 0.000 0.219 801 P C 1.358 178.684 177.300 0.043 0.000 1.146 801 P CA 0.938 64.100 63.100 0.102 0.000 0.808 801 P CB 0.080 31.917 31.700 0.228 0.000 0.779 802 Q N -0.640 119.208 119.800 0.080 0.000 2.123 802 Q HA -0.067 4.083 4.340 -0.317 0.000 0.196 802 Q C 2.029 178.071 176.000 0.070 0.000 0.958 802 Q CA 1.258 57.103 55.803 0.071 0.000 0.841 802 Q CB -0.760 28.031 28.738 0.088 0.000 0.915 802 Q HN 0.357 nan 8.270 nan 0.000 0.455 803 E N -0.117 120.140 120.200 0.095 0.000 2.077 803 E HA -0.193 3.967 4.350 -0.317 0.000 0.193 803 E C 1.610 178.269 176.600 0.097 0.000 0.989 803 E CA 1.023 57.493 56.400 0.117 0.000 0.800 803 E CB -0.249 29.541 29.700 0.150 0.000 0.746 803 E HN 0.295 nan 8.360 nan 0.000 0.452 804 F N 1.723 121.588 119.950 -0.140 0.000 2.069 804 F HA -0.228 4.107 4.527 -0.319 0.000 0.298 804 F C 1.908 177.650 175.800 -0.096 0.000 1.113 804 F CA 1.472 59.302 58.000 -0.284 0.000 1.214 804 F CB -0.372 37.878 39.000 -1.251 0.000 0.978 804 F HN -0.094 nan 8.300 nan 0.000 0.474 805 L N -0.580 120.379 121.223 -0.439 0.000 2.042 805 L HA -0.289 3.861 4.340 -0.317 0.000 0.210 805 L C 2.837 179.622 176.870 -0.143 0.000 1.076 805 L CA 1.523 56.142 54.840 -0.369 0.000 0.749 805 L CB -1.049 40.950 42.059 -0.100 0.000 0.893 805 L HN 0.445 nan 8.230 nan 0.000 0.432 806 C N -0.223 119.081 119.300 0.006 0.000 2.450 806 C HA -0.066 4.204 4.460 -0.317 0.000 0.279 806 C C 2.835 177.919 174.990 0.157 0.000 1.335 806 C CA 0.361 59.493 59.018 0.190 0.000 1.749 806 C CB -0.451 27.451 27.740 0.271 0.000 1.963 806 C HN 0.442 nan 8.230 nan 0.000 0.501 807 M N 0.146 119.771 119.600 0.041 0.000 2.200 807 M HA -0.103 4.187 4.480 -0.317 0.000 0.265 807 M C 2.287 178.451 176.300 -0.225 0.000 1.066 807 M CA 1.623 56.899 55.300 -0.040 0.000 1.127 807 M CB -0.528 32.099 32.600 0.046 0.000 1.379 807 M HN 0.325 nan 8.290 nan 0.000 0.420 808 K N 0.779 121.030 120.400 -0.248 0.000 2.057 808 K HA -0.109 4.021 4.320 -0.317 0.000 0.207 808 K C 1.949 178.551 176.600 0.003 0.000 1.049 808 K CA 1.445 57.579 56.287 -0.255 0.000 0.931 808 K CB -0.069 32.210 32.500 -0.368 0.000 0.714 808 K HN 0.252 nan 8.250 nan 0.000 0.440 809 A N 1.338 124.262 122.820 0.173 0.000 1.877 809 A HA -0.155 3.975 4.320 -0.317 0.000 0.216 809 A C 2.120 179.759 177.584 0.092 0.000 1.186 809 A CA 1.297 53.493 52.037 0.266 0.000 0.620 809 A CB -0.717 18.543 19.000 0.433 0.000 0.822 809 A HN 0.416 nan 8.150 nan 0.000 0.443 810 L N -0.634 120.712 121.223 0.205 0.000 2.131 810 L HA -0.131 4.019 4.340 -0.317 0.000 0.210 810 L C 2.416 179.345 176.870 0.099 0.000 1.092 810 L CA 1.000 55.986 54.840 0.243 0.000 0.759 810 L CB -0.200 42.015 42.059 0.260 0.000 0.903 810 L HN 0.444 nan 8.230 nan 0.000 0.435 811 L N -0.728 120.471 121.223 -0.041 0.000 2.191 811 L HA -0.241 3.909 4.340 -0.317 0.000 0.212 811 L C 2.381 179.207 176.870 -0.074 0.000 1.103 811 L CA 0.650 55.434 54.840 -0.094 0.000 0.769 811 L CB -0.148 41.781 42.059 -0.215 0.000 0.908 811 L HN 0.338 nan 8.230 nan 0.000 0.438 812 L N -0.879 120.228 121.223 -0.193 0.000 2.201 812 L HA -0.112 4.038 4.340 -0.317 0.000 0.212 812 L C 0.861 177.483 176.870 -0.413 0.000 1.105 812 L CA 1.660 56.283 54.840 -0.362 0.000 0.775 812 L CB -0.292 41.363 42.059 -0.674 0.000 0.913 812 L HN 0.038 nan 8.230 nan 0.000 0.440 813 F N -0.956 119.042 119.950 0.081 0.000 2.983 813 F HA 0.362 4.699 4.527 -0.317 0.000 0.307 813 F C 1.143 177.101 175.800 0.264 0.000 1.218 813 F CA -0.262 57.829 58.000 0.151 0.000 1.323 813 F CB -0.405 38.411 39.000 -0.306 0.000 0.989 813 F HN -0.084 nan 8.300 nan 0.000 0.509 814 S N 1.139 117.009 115.700 0.283 0.000 2.843 814 S HA 0.409 4.689 4.470 -0.317 0.000 0.249 814 S C -0.144 174.492 174.600 0.061 0.000 1.047 814 S CA -0.194 58.088 58.200 0.137 0.000 1.042 814 S CB 0.239 63.451 63.200 0.020 0.000 0.936 814 S HN 0.363 nan 8.310 nan 0.000 0.531 815 I N 2.304 122.944 120.570 0.116 0.000 2.654 815 I HA 0.442 4.422 4.170 -0.317 0.000 0.282 815 I C -1.649 174.442 176.117 -0.043 0.000 1.258 815 I CA -0.815 60.492 61.300 0.011 0.000 1.088 815 I CB 0.925 38.950 38.000 0.041 0.000 1.316 815 I HN 0.247 nan 8.210 nan 0.000 0.448 816 I N 4.843 125.320 120.570 -0.156 0.000 2.892 816 I HA 0.795 4.775 4.170 -0.317 0.000 0.306 816 I C -2.822 173.147 176.117 -0.246 0.000 1.078 816 I CA -2.725 58.427 61.300 -0.247 0.000 1.032 816 I CB 2.045 39.829 38.000 -0.360 0.000 1.229 816 I HN 0.208 nan 8.210 nan 0.000 0.435 817 P HA 0.187 nan 4.420 nan 0.000 0.280 817 P C 0.809 178.027 177.300 -0.136 0.000 1.244 817 P CA -0.419 62.569 63.100 -0.185 0.000 0.784 817 P CB 1.460 33.100 31.700 -0.100 0.000 0.913 818 V N 1.901 121.744 119.914 -0.119 0.000 2.490 818 V HA -0.204 3.727 4.120 -0.317 0.000 0.250 818 V C 1.314 177.365 176.094 -0.072 0.000 1.061 818 V CA 1.901 64.150 62.300 -0.086 0.000 1.064 818 V CB -0.907 30.873 31.823 -0.072 0.000 0.670 818 V HN 0.549 nan 8.190 nan 0.000 0.461 819 D N 0.133 120.491 120.400 -0.071 0.000 2.363 819 D HA 0.259 4.709 4.640 -0.317 0.000 0.220 819 D C 1.157 177.419 176.300 -0.063 0.000 0.994 819 D CA 1.176 55.141 54.000 -0.058 0.000 0.890 819 D CB 0.095 40.865 40.800 -0.050 0.000 0.906 819 D HN 0.544 nan 8.370 nan 0.000 0.530 820 G N 0.142 108.896 108.800 -0.078 0.000 2.705 820 G HA2 -0.212 3.558 3.960 -0.317 0.000 0.686 820 G HA3 -0.212 3.558 3.960 -0.317 0.000 0.686 820 G C -0.359 174.489 174.900 -0.086 0.000 1.285 820 G CA -0.764 44.284 45.100 -0.087 0.000 0.800 820 G HN 0.187 nan 8.290 nan 0.000 0.611 821 L N 1.436 122.597 121.223 -0.103 0.000 2.479 821 L HA 0.322 4.472 4.340 -0.317 0.000 0.248 821 L C 2.056 178.872 176.870 -0.089 0.000 1.205 821 L CA -0.997 53.791 54.840 -0.087 0.000 0.817 821 L CB 0.355 42.359 42.059 -0.092 0.000 1.162 821 L HN 0.603 nan 8.230 nan 0.000 0.486 822 K N 0.662 120.990 120.400 -0.121 0.000 2.103 822 K HA -0.151 3.979 4.320 -0.317 0.000 0.207 822 K C 0.512 177.048 176.600 -0.107 0.000 1.048 822 K CA 1.489 57.668 56.287 -0.181 0.000 0.930 822 K CB -0.408 31.825 32.500 -0.445 0.000 0.716 822 K HN 0.539 nan 8.250 nan 0.000 0.444 823 N N 0.755 119.428 118.700 -0.046 0.000 2.790 823 N HA 0.006 4.556 4.740 -0.317 0.000 0.256 823 N C 0.460 175.957 175.510 -0.023 0.000 1.409 823 N CA -0.083 52.926 53.050 -0.068 0.000 0.799 823 N CB 0.661 39.133 38.487 -0.026 0.000 1.170 823 N HN -0.161 nan 8.380 nan 0.000 0.507 824 Q N 1.706 121.481 119.800 -0.042 0.000 2.135 824 Q HA -0.148 4.002 4.340 -0.317 0.000 0.204 824 Q C 1.281 177.326 176.000 0.074 0.000 0.981 824 Q CA 1.857 57.669 55.803 0.015 0.000 0.856 824 Q CB 0.216 28.936 28.738 -0.030 0.000 0.902 824 Q HN 0.482 nan 8.270 nan 0.000 0.425 825 K N -0.860 119.512 120.400 -0.046 0.000 2.032 825 K HA -0.153 3.977 4.320 -0.317 0.000 0.209 825 K C 1.859 178.515 176.600 0.093 0.000 1.048 825 K CA 1.455 57.718 56.287 -0.040 0.000 0.927 825 K CB -0.308 32.082 32.500 -0.184 0.000 0.712 825 K HN 0.203 nan 8.250 nan 0.000 0.441 826 F N 0.187 120.172 119.950 0.058 0.000 2.216 826 F HA -0.139 4.198 4.527 -0.317 0.000 0.300 826 F C 2.143 177.954 175.800 0.018 0.000 1.085 826 F CA 0.496 58.510 58.000 0.024 0.000 1.326 826 F CB -0.915 38.097 39.000 0.020 0.000 1.027 826 F HN -0.014 nan 8.300 nan 0.000 0.497 827 F N 1.272 121.309 119.950 0.145 0.000 2.113 827 F HA -0.190 4.146 4.527 -0.318 0.000 0.297 827 F C 2.191 178.003 175.800 0.021 0.000 1.103 827 F CA 1.680 59.722 58.000 0.070 0.000 1.248 827 F CB -0.399 38.653 39.000 0.088 0.000 0.999 827 F HN -0.157 nan 8.300 nan 0.000 0.475 828 D N 0.347 120.887 120.400 0.233 0.000 2.104 828 D HA -0.186 4.264 4.640 -0.317 0.000 0.194 828 D C 2.176 178.458 176.300 -0.029 0.000 0.994 828 D CA 1.320 55.387 54.000 0.111 0.000 0.830 828 D CB -0.441 40.435 40.800 0.127 0.000 0.959 828 D HN 0.361 nan 8.370 nan 0.000 0.452 829 E N 0.469 120.670 120.200 0.002 0.000 2.058 829 E HA -0.142 4.018 4.350 -0.317 0.000 0.194 829 E C 2.246 178.772 176.600 -0.123 0.000 0.997 829 E CA 0.276 56.661 56.400 -0.025 0.000 0.801 829 E CB -0.433 29.293 29.700 0.044 0.000 0.746 829 E HN 0.169 nan 8.360 nan 0.000 0.450 830 L N 1.486 122.580 121.223 -0.215 0.000 2.012 830 L HA -0.188 3.962 4.340 -0.317 0.000 0.210 830 L C 2.590 179.181 176.870 -0.465 0.000 1.073 830 L CA 1.867 56.484 54.840 -0.373 0.000 0.748 830 L CB -0.511 41.201 42.059 -0.580 0.000 0.891 830 L HN 0.032 nan 8.230 nan 0.000 0.431 831 R N -0.895 119.249 120.500 -0.593 0.000 2.081 831 R HA -0.208 3.942 4.340 -0.317 0.000 0.235 831 R C 2.377 178.620 176.300 -0.095 0.000 1.131 831 R CA 1.967 57.830 56.100 -0.395 0.000 0.960 831 R CB -0.411 29.678 30.300 -0.352 0.000 0.856 831 R HN 0.460 nan 8.270 nan 0.000 0.436 832 M N 0.596 120.144 119.600 -0.086 0.000 2.159 832 M HA -0.178 4.112 4.480 -0.317 0.000 0.263 832 M C 1.124 177.398 176.300 -0.043 0.000 1.063 832 M CA 1.946 57.232 55.300 -0.024 0.000 1.110 832 M CB -0.168 32.416 32.600 -0.028 0.000 1.374 832 M HN 0.310 nan 8.290 nan 0.000 0.411 833 N N -1.234 117.410 118.700 -0.094 0.000 2.270 833 N HA -0.143 4.407 4.740 -0.317 0.000 0.181 833 N C 1.327 176.679 175.510 -0.264 0.000 1.016 833 N CA 1.094 54.035 53.050 -0.182 0.000 0.870 833 N CB -0.071 38.285 38.487 -0.219 0.000 0.979 833 N HN 0.384 nan 8.380 nan 0.000 0.431 834 Y N 1.247 121.438 120.300 -0.182 0.000 2.314 834 Y HA 0.011 4.371 4.550 -0.318 0.000 0.293 834 Y C 2.081 177.983 175.900 0.003 0.000 1.129 834 Y CA 0.691 58.743 58.100 -0.080 0.000 1.201 834 Y CB 0.018 38.505 38.460 0.044 0.000 0.999 834 Y HN 0.045 nan 8.280 nan 0.000 0.541 835 I N -0.239 120.435 120.570 0.172 0.000 2.252 835 I HA -0.292 3.688 4.170 -0.317 0.000 0.245 835 I C 2.045 178.221 176.117 0.098 0.000 1.102 835 I CA 1.151 62.585 61.300 0.223 0.000 1.385 835 I CB -0.272 37.899 38.000 0.286 0.000 1.064 835 I HN 0.123 nan 8.210 nan 0.000 0.414 836 K N 0.653 121.040 120.400 -0.023 0.000 2.147 836 K HA -0.138 3.992 4.320 -0.317 0.000 0.205 836 K C 1.871 178.382 176.600 -0.148 0.000 1.049 836 K CA 1.084 57.315 56.287 -0.094 0.000 0.936 836 K CB -0.325 32.094 32.500 -0.135 0.000 0.722 836 K HN 0.351 nan 8.250 nan 0.000 0.446 837 E N 0.859 120.902 120.200 -0.261 0.000 2.106 837 E HA -0.127 4.033 4.350 -0.317 0.000 0.192 837 E C 2.039 178.592 176.600 -0.079 0.000 0.984 837 E CA 0.458 56.641 56.400 -0.362 0.000 0.806 837 E CB -0.247 28.879 29.700 -0.958 0.000 0.750 837 E HN 0.102 nan 8.360 nan 0.000 0.458 838 L N 1.843 123.088 121.223 0.037 0.000 2.083 838 L HA -0.150 4.000 4.340 -0.317 0.000 0.209 838 L C 1.560 178.506 176.870 0.126 0.000 1.083 838 L CA 1.754 56.676 54.840 0.137 0.000 0.752 838 L CB -0.392 41.788 42.059 0.200 0.000 0.899 838 L HN -0.098 nan 8.230 nan 0.000 0.433 839 D N -0.495 119.952 120.400 0.078 0.000 2.117 839 D HA -0.164 4.286 4.640 -0.317 0.000 0.197 839 D C 2.326 178.632 176.300 0.011 0.000 0.987 839 D CA 1.150 55.163 54.000 0.021 0.000 0.829 839 D CB 0.021 40.778 40.800 -0.071 0.000 0.961 839 D HN 0.380 nan 8.370 nan 0.000 0.460 840 R N 0.058 120.553 120.500 -0.010 0.000 2.075 840 R HA 0.039 4.189 4.340 -0.317 0.000 0.232 840 R C 2.575 178.895 176.300 0.033 0.000 1.126 840 R CA 0.582 56.678 56.100 -0.007 0.000 0.963 840 R CB -0.212 30.064 30.300 -0.041 0.000 0.858 840 R HN 0.229 nan 8.270 nan 0.000 0.435 841 I N 0.756 121.363 120.570 0.062 0.000 2.286 841 I HA -0.276 3.704 4.170 -0.317 0.000 0.248 841 I C 2.198 178.367 176.117 0.087 0.000 1.115 841 I CA 1.364 62.718 61.300 0.089 0.000 1.392 841 I CB -0.182 37.891 38.000 0.122 0.000 1.065 841 I HN 0.156 nan 8.210 nan 0.000 0.418 842 I N 0.550 121.175 120.570 0.093 0.000 2.353 842 I HA -0.201 3.779 4.170 -0.317 0.000 0.248 842 I C 2.703 178.862 176.117 0.071 0.000 1.119 842 I CA 1.088 62.447 61.300 0.098 0.000 1.417 842 I CB -0.368 37.711 38.000 0.132 0.000 1.078 842 I HN 0.145 nan 8.210 nan 0.000 0.421 843 A N -0.410 122.440 122.820 0.049 0.000 2.014 843 A HA -0.171 3.960 4.320 -0.317 0.000 0.218 843 A C 1.558 179.162 177.584 0.033 0.000 1.163 843 A CA 0.308 52.364 52.037 0.031 0.000 0.652 843 A CB -0.788 18.218 19.000 0.010 0.000 0.808 843 A HN 0.542 nan 8.150 nan 0.000 0.449 844 C N 1.320 120.645 119.300 0.041 0.000 2.693 844 C HA 0.362 4.632 4.460 -0.317 0.000 0.393 844 C C 1.205 176.222 174.990 0.045 0.000 1.348 844 C CA 0.714 59.757 59.018 0.041 0.000 1.508 844 C CB -2.279 25.490 27.740 0.049 0.000 2.295 844 C HN 0.681 nan 8.230 nan 0.000 0.605 845 K N 2.652 123.074 120.400 0.037 0.000 3.395 845 K HA -0.110 4.020 4.320 -0.317 0.000 0.293 845 K C -0.330 176.293 176.600 0.038 0.000 1.344 845 K CA 0.629 56.938 56.287 0.037 0.000 0.864 845 K CB -0.927 31.599 32.500 0.044 0.000 1.483 845 K HN 0.868 nan 8.250 nan 0.000 0.497 846 R N -0.425 120.096 120.500 0.035 0.000 2.545 846 R HA 0.190 4.340 4.340 -0.317 0.000 0.289 846 R C 0.714 177.030 176.300 0.026 0.000 1.327 846 R CA 0.398 56.519 56.100 0.035 0.000 1.040 846 R CB 1.319 31.646 30.300 0.044 0.000 1.176 846 R HN 0.176 nan 8.270 nan 0.000 0.518 847 K N 0.949 121.361 120.400 0.022 0.000 2.076 847 K HA -0.016 4.114 4.320 -0.317 0.000 0.204 847 K C 0.964 177.572 176.600 0.014 0.000 1.051 847 K CA 1.551 57.848 56.287 0.015 0.000 0.949 847 K CB -0.871 31.637 32.500 0.013 0.000 0.726 847 K HN 0.698 nan 8.250 nan 0.000 0.443 848 N N 2.644 121.354 118.700 0.017 0.000 2.429 848 N HA 0.229 4.779 4.740 -0.317 0.000 0.271 848 N C -1.593 173.927 175.510 0.017 0.000 1.272 848 N CA -0.649 52.411 53.050 0.016 0.000 0.921 848 N CB 0.040 38.538 38.487 0.019 0.000 1.128 848 N HN 0.255 nan 8.380 nan 0.000 0.481 849 P HA -0.130 nan 4.420 nan 0.000 0.216 849 P C 1.514 178.824 177.300 0.017 0.000 1.150 849 P CA 1.403 64.508 63.100 0.008 0.000 0.837 849 P CB 0.301 32.002 31.700 0.001 0.000 0.786 850 T N -1.424 113.141 114.554 0.017 0.000 2.833 850 T HA -0.136 4.024 4.350 -0.317 0.000 0.269 850 T C 1.990 176.710 174.700 0.034 0.000 1.054 850 T CA 1.670 63.783 62.100 0.021 0.000 1.135 850 T CB -0.805 68.071 68.868 0.013 0.000 0.869 850 T HN 0.126 nan 8.240 nan 0.000 0.466 851 S N -0.041 115.681 115.700 0.036 0.000 2.355 851 S HA -0.126 4.154 4.470 -0.317 0.000 0.222 851 S C 2.348 176.989 174.600 0.067 0.000 1.031 851 S CA 1.138 59.366 58.200 0.047 0.000 0.993 851 S CB -0.740 62.485 63.200 0.041 0.000 0.859 851 S HN 0.667 nan 8.310 nan 0.000 0.453 852 C N 1.182 120.518 119.300 0.061 0.000 2.425 852 C HA 0.027 4.297 4.460 -0.317 0.000 0.277 852 C C 3.051 178.113 174.990 0.119 0.000 1.280 852 C CA 0.941 60.006 59.018 0.078 0.000 1.744 852 C CB -1.577 26.187 27.740 0.041 0.000 1.989 852 C HN 0.604 nan 8.230 nan 0.000 0.491 853 S N 0.322 116.081 115.700 0.097 0.000 2.343 853 S HA -0.216 4.064 4.470 -0.317 0.000 0.219 853 S C 2.008 176.728 174.600 0.201 0.000 1.033 853 S CA 1.422 59.706 58.200 0.139 0.000 1.014 853 S CB -0.476 62.773 63.200 0.081 0.000 0.915 853 S HN 0.651 nan 8.310 nan 0.000 0.435 854 R N 0.942 121.522 120.500 0.133 0.000 2.117 854 R HA -0.141 4.009 4.340 -0.317 0.000 0.243 854 R C 2.387 178.805 176.300 0.197 0.000 1.143 854 R CA 1.481 57.664 56.100 0.138 0.000 0.968 854 R CB -0.121 30.225 30.300 0.077 0.000 0.863 854 R HN 0.100 nan 8.270 nan 0.000 0.444 855 R N -0.073 120.531 120.500 0.175 0.000 2.073 855 R HA -0.103 4.047 4.340 -0.317 0.000 0.229 855 R C 1.932 178.342 176.300 0.182 0.000 1.120 855 R CA 1.583 57.780 56.100 0.162 0.000 0.967 855 R CB -0.969 29.415 30.300 0.141 0.000 0.862 855 R HN 0.283 nan 8.270 nan 0.000 0.436 856 F N -0.043 119.952 119.950 0.076 0.000 2.134 856 F HA -0.203 4.136 4.527 -0.314 0.000 0.299 856 F C 1.888 177.722 175.800 0.057 0.000 1.097 856 F CA 1.672 59.692 58.000 0.034 0.000 1.264 856 F CB -0.686 38.330 39.000 0.027 0.000 1.001 856 F HN 0.160 nan 8.300 nan 0.000 0.479 857 Y N 1.242 121.600 120.300 0.095 0.000 2.097 857 Y HA -0.312 4.042 4.550 -0.327 0.000 0.282 857 Y C 2.523 178.387 175.900 -0.060 0.000 1.152 857 Y CA 2.403 60.531 58.100 0.047 0.000 1.136 857 Y CB -0.822 37.693 38.460 0.091 0.000 0.975 857 Y HN 0.207 nan 8.280 nan 0.000 0.498 858 Q N -0.142 119.687 119.800 0.048 0.000 2.061 858 Q HA -0.210 3.940 4.340 -0.317 0.000 0.204 858 Q C 2.318 178.235 176.000 -0.138 0.000 0.984 858 Q CA 2.228 58.004 55.803 -0.045 0.000 0.846 858 Q CB -0.343 28.437 28.738 0.069 0.000 0.902 858 Q HN 0.526 nan 8.270 nan 0.000 0.421 859 L N 0.322 121.461 121.223 -0.140 0.000 2.056 859 L HA -0.138 4.012 4.340 -0.317 0.000 0.207 859 L C 2.737 179.430 176.870 -0.294 0.000 1.078 859 L CA 1.582 56.329 54.840 -0.155 0.000 0.749 859 L CB -1.250 40.737 42.059 -0.120 0.000 0.901 859 L HN 0.407 nan 8.230 nan 0.000 0.433 860 T N -2.515 111.707 114.554 -0.553 0.000 2.821 860 T HA -0.193 3.967 4.350 -0.317 0.000 0.267 860 T C 1.893 176.479 174.700 -0.191 0.000 1.046 860 T CA 1.073 62.770 62.100 -0.671 0.000 1.139 860 T CB -0.141 68.043 68.868 -1.140 0.000 0.871 860 T HN 0.013 nan 8.240 nan 0.000 0.454 861 K N 0.769 121.009 120.400 -0.267 0.000 2.057 861 K HA 0.203 4.333 4.320 -0.317 0.000 0.206 861 K C 2.048 178.583 176.600 -0.108 0.000 1.050 861 K CA 0.622 56.739 56.287 -0.284 0.000 0.935 861 K CB -0.847 31.300 32.500 -0.588 0.000 0.715 861 K HN 0.314 nan 8.250 nan 0.000 0.439 862 L N 0.465 121.629 121.223 -0.099 0.000 2.046 862 L HA -0.053 4.097 4.340 -0.317 0.000 0.208 862 L C 1.796 178.692 176.870 0.043 0.000 1.077 862 L CA 1.510 56.335 54.840 -0.025 0.000 0.747 862 L CB -0.318 41.725 42.059 -0.028 0.000 0.896 862 L HN 0.192 nan 8.230 nan 0.000 0.432 863 L N -0.796 120.435 121.223 0.014 0.000 2.046 863 L HA -0.220 3.930 4.340 -0.317 0.000 0.208 863 L C 2.184 179.084 176.870 0.050 0.000 1.077 863 L CA 1.260 56.099 54.840 -0.002 0.000 0.747 863 L CB -0.703 41.338 42.059 -0.031 0.000 0.896 863 L HN 0.274 nan 8.230 nan 0.000 0.432 864 D N -0.536 119.940 120.400 0.126 0.000 2.117 864 D HA -0.170 4.280 4.640 -0.317 0.000 0.197 864 D C 2.371 178.785 176.300 0.189 0.000 0.987 864 D CA 1.644 55.766 54.000 0.204 0.000 0.829 864 D CB -0.185 40.847 40.800 0.386 0.000 0.961 864 D HN 0.319 nan 8.370 nan 0.000 0.460 865 S N -0.103 115.676 115.700 0.133 0.000 2.465 865 S HA -0.129 4.151 4.470 -0.317 0.000 0.241 865 S C 2.060 176.723 174.600 0.104 0.000 1.000 865 S CA 0.777 59.042 58.200 0.109 0.000 0.964 865 S CB -0.500 62.739 63.200 0.065 0.000 0.763 865 S HN 0.095 nan 8.310 nan 0.000 0.512 866 V N 1.438 121.412 119.914 0.099 0.000 2.548 866 V HA -0.105 3.825 4.120 -0.317 0.000 0.249 866 V C 2.955 179.084 176.094 0.058 0.000 1.055 866 V CA 1.530 63.887 62.300 0.096 0.000 1.065 866 V CB -0.727 31.154 31.823 0.096 0.000 0.681 866 V HN 0.450 nan 8.190 nan 0.000 0.462 867 Q N -0.257 119.567 119.800 0.040 0.000 2.020 867 Q HA -0.156 3.994 4.340 -0.317 0.000 0.202 867 Q C 0.344 176.414 176.000 0.117 0.000 0.982 867 Q CA 2.032 57.852 55.803 0.027 0.000 0.838 867 Q CB -2.004 26.637 28.738 -0.161 0.000 0.899 867 Q HN 0.492 nan 8.270 nan 0.000 0.423 868 P HA -0.096 nan 4.420 nan 0.000 0.218 868 P C 1.384 178.731 177.300 0.078 0.000 1.148 868 P CA 1.030 64.211 63.100 0.136 0.000 0.822 868 P CB -0.110 31.661 31.700 0.117 0.000 0.784 869 I N -0.869 119.734 120.570 0.054 0.000 2.202 869 I HA -0.210 3.770 4.170 -0.317 0.000 0.242 869 I C 2.300 178.409 176.117 -0.013 0.000 1.091 869 I CA 1.339 62.651 61.300 0.020 0.000 1.368 869 I CB -0.858 37.152 38.000 0.017 0.000 1.058 869 I HN -0.085 nan 8.210 nan 0.000 0.410 870 A N 0.880 123.680 122.820 -0.033 0.000 1.908 870 A HA -0.268 3.862 4.320 -0.317 0.000 0.218 870 A C 2.333 179.822 177.584 -0.158 0.000 1.181 870 A CA 1.949 53.886 52.037 -0.166 0.000 0.627 870 A CB -0.558 18.365 19.000 -0.130 0.000 0.818 870 A HN 0.275 nan 8.150 nan 0.000 0.445 871 R N 0.270 120.803 120.500 0.054 0.000 2.080 871 R HA -0.136 4.014 4.340 -0.317 0.000 0.236 871 R C 2.015 178.396 176.300 0.135 0.000 1.137 871 R CA 2.197 58.394 56.100 0.162 0.000 0.943 871 R CB -0.567 29.818 30.300 0.143 0.000 0.846 871 R HN 0.690 nan 8.270 nan 0.000 0.431 872 E N -0.142 120.112 120.200 0.090 0.000 2.110 872 E HA -0.190 3.970 4.350 -0.317 0.000 0.193 872 E C 2.015 178.697 176.600 0.136 0.000 0.988 872 E CA 1.450 57.913 56.400 0.105 0.000 0.804 872 E CB -0.142 29.599 29.700 0.068 0.000 0.745 872 E HN 0.348 nan 8.360 nan 0.000 0.458 873 L N -0.221 121.038 121.223 0.059 0.000 2.109 873 L HA -0.162 3.988 4.340 -0.317 0.000 0.207 873 L C 2.278 179.257 176.870 0.181 0.000 1.086 873 L CA 1.170 56.055 54.840 0.074 0.000 0.760 873 L CB -0.444 41.576 42.059 -0.065 0.000 0.910 873 L HN 0.215 nan 8.230 nan 0.000 0.437 874 H N -1.249 117.902 119.070 0.135 0.000 2.321 874 H HA -0.230 4.136 4.556 -0.316 0.000 0.300 874 H C 2.356 177.790 175.328 0.176 0.000 1.087 874 H CA 1.304 57.426 56.048 0.124 0.000 1.319 874 H CB 0.222 30.029 29.762 0.074 0.000 1.379 874 H HN 0.186 nan 8.280 nan 0.000 0.501 875 Q N 0.576 120.558 119.800 0.304 0.000 2.030 875 Q HA -0.191 3.959 4.340 -0.317 0.000 0.204 875 Q C 2.089 178.275 176.000 0.310 0.000 0.986 875 Q CA 1.867 57.828 55.803 0.263 0.000 0.843 875 Q CB -0.593 28.266 28.738 0.202 0.000 0.904 875 Q HN 0.513 nan 8.270 nan 0.000 0.420 876 F N 0.189 120.241 119.950 0.169 0.000 2.095 876 F HA -0.232 4.107 4.527 -0.314 0.000 0.298 876 F C 1.938 177.848 175.800 0.184 0.000 1.104 876 F CA 2.189 60.283 58.000 0.157 0.000 1.232 876 F CB -0.684 38.392 39.000 0.127 0.000 0.987 876 F HN 0.079 nan 8.300 nan 0.000 0.475 877 T N 0.826 115.528 114.554 0.246 0.000 2.746 877 T HA -0.222 3.938 4.350 -0.317 0.000 0.267 877 T C 1.621 176.351 174.700 0.050 0.000 1.039 877 T CA 1.595 63.788 62.100 0.154 0.000 1.142 877 T CB -0.799 68.225 68.868 0.261 0.000 0.866 877 T HN 0.405 nan 8.240 nan 0.000 0.444 878 F N 2.671 122.616 119.950 -0.008 0.000 2.075 878 F HA -0.143 4.193 4.527 -0.317 0.000 0.297 878 F C 1.937 177.686 175.800 -0.086 0.000 1.113 878 F CA 1.464 59.433 58.000 -0.052 0.000 1.218 878 F CB -0.436 38.559 39.000 -0.008 0.000 0.984 878 F HN 0.044 nan 8.300 nan 0.000 0.472 879 D N 0.491 120.835 120.400 -0.092 0.000 2.123 879 D HA -0.185 4.266 4.640 -0.317 0.000 0.196 879 D C 2.272 178.416 176.300 -0.261 0.000 0.992 879 D CA 1.424 55.302 54.000 -0.202 0.000 0.833 879 D CB -0.748 40.025 40.800 -0.046 0.000 0.954 879 D HN 0.329 nan 8.370 nan 0.000 0.455 880 L N 0.739 121.799 121.223 -0.272 0.000 2.046 880 L HA -0.101 4.049 4.340 -0.317 0.000 0.208 880 L C 2.104 178.958 176.870 -0.026 0.000 1.077 880 L CA 1.258 56.008 54.840 -0.149 0.000 0.747 880 L CB -0.763 41.165 42.059 -0.218 0.000 0.896 880 L HN 0.005 nan 8.230 nan 0.000 0.432 881 L N -0.674 120.382 121.223 -0.278 0.000 2.017 881 L HA -0.167 3.983 4.340 -0.317 0.000 0.208 881 L C 2.349 179.028 176.870 -0.319 0.000 1.073 881 L CA 1.689 56.178 54.840 -0.585 0.000 0.745 881 L CB -0.664 40.886 42.059 -0.848 0.000 0.894 881 L HN 0.217 nan 8.230 nan 0.000 0.432 882 I N 0.644 120.976 120.570 -0.397 0.000 2.315 882 I HA -0.274 3.706 4.170 -0.317 0.000 0.251 882 I C 2.010 178.101 176.117 -0.043 0.000 1.125 882 I CA 1.832 62.960 61.300 -0.285 0.000 1.392 882 I CB -1.312 36.429 38.000 -0.431 0.000 1.065 882 I HN 0.583 nan 8.210 nan 0.000 0.424 883 K N 0.174 120.540 120.400 -0.057 0.000 2.414 883 K HA 0.185 4.315 4.320 -0.317 0.000 0.204 883 K C 1.607 178.180 176.600 -0.045 0.000 1.026 883 K CA 0.487 56.732 56.287 -0.071 0.000 1.108 883 K CB 0.091 32.516 32.500 -0.125 0.000 0.855 883 K HN 0.122 nan 8.250 nan 0.000 0.517 884 S N 2.582 118.364 115.700 0.136 0.000 2.378 884 S HA -0.334 3.946 4.470 -0.317 0.000 0.229 884 S C 2.140 176.846 174.600 0.177 0.000 1.052 884 S CA 1.763 60.108 58.200 0.242 0.000 1.084 884 S CB -1.231 62.189 63.200 0.366 0.000 0.950 884 S HN 0.704 nan 8.310 nan 0.000 0.440 885 H N 1.110 120.216 119.070 0.061 0.000 2.457 885 H HA 0.062 4.428 4.556 -0.317 0.000 0.297 885 H C 1.885 177.236 175.328 0.039 0.000 1.092 885 H CA 1.474 57.548 56.048 0.045 0.000 1.309 885 H CB -0.701 29.075 29.762 0.022 0.000 1.382 885 H HN 0.380 nan 8.280 nan 0.000 0.535 886 M N 1.293 120.614 119.600 -0.465 0.000 2.349 886 M HA 0.010 4.300 4.480 -0.317 0.000 0.266 886 M C 1.855 178.095 176.300 -0.100 0.000 1.076 886 M CA 0.737 55.858 55.300 -0.298 0.000 1.126 886 M CB -0.119 32.256 32.600 -0.376 0.000 1.392 886 M HN 0.319 nan 8.290 nan 0.000 0.440 887 V N -3.639 116.261 119.914 -0.023 0.000 3.376 887 V HA 0.291 4.221 4.120 -0.317 0.000 0.313 887 V C 0.680 176.853 176.094 0.131 0.000 1.393 887 V CA -0.069 62.283 62.300 0.087 0.000 1.125 887 V CB -0.405 31.543 31.823 0.209 0.000 1.037 887 V HN 0.439 nan 8.190 nan 0.000 0.440 888 S N -0.782 114.964 115.700 0.078 0.000 3.635 888 S HA -0.144 4.136 4.470 -0.317 0.000 0.328 888 S C 0.304 174.926 174.600 0.037 0.000 1.135 888 S CA 0.763 59.001 58.200 0.064 0.000 0.942 888 S CB -2.067 61.165 63.200 0.055 0.000 0.930 888 S HN 0.708 nan 8.310 nan 0.000 0.512 889 V N 1.381 121.319 119.914 0.039 0.000 2.567 889 V HA 0.336 4.266 4.120 -0.317 0.000 0.289 889 V C 0.308 176.364 176.094 -0.062 0.000 1.049 889 V CA -0.449 61.800 62.300 -0.085 0.000 0.969 889 V CB 1.686 33.417 31.823 -0.153 0.000 0.995 889 V HN 0.295 nan 8.190 nan 0.000 0.471 890 D N 3.819 124.125 120.400 -0.156 0.000 2.427 890 D HA 0.448 4.898 4.640 -0.317 0.000 0.226 890 D C -0.766 175.443 176.300 -0.152 0.000 1.076 890 D CA 0.040 53.996 54.000 -0.073 0.000 0.849 890 D CB 0.718 41.492 40.800 -0.044 0.000 1.052 890 D HN 0.296 nan 8.370 nan 0.000 0.515 891 F N 2.669 122.628 119.950 0.015 0.000 2.410 891 F HA 0.358 4.694 4.527 -0.317 0.000 0.349 891 F C -1.585 174.240 175.800 0.040 0.000 1.117 891 F CA -2.089 55.927 58.000 0.027 0.000 1.104 891 F CB 0.966 39.981 39.000 0.025 0.000 1.122 891 F HN 0.149 nan 8.300 nan 0.000 0.483 892 P HA -0.041 nan 4.420 nan 0.000 0.267 892 P C 0.837 178.239 177.300 0.170 0.000 1.200 892 P CA -0.024 63.172 63.100 0.160 0.000 0.772 892 P CB 0.669 32.461 31.700 0.154 0.000 0.855 893 E N 3.473 123.742 120.200 0.115 0.000 2.097 893 E HA -0.255 3.905 4.350 -0.317 0.000 0.196 893 E C 1.423 178.080 176.600 0.095 0.000 1.000 893 E CA 1.741 58.196 56.400 0.091 0.000 0.804 893 E CB -0.285 29.452 29.700 0.062 0.000 0.740 893 E HN 0.512 nan 8.360 nan 0.000 0.454 894 M N -0.202 119.457 119.600 0.100 0.000 2.099 894 M HA -0.115 4.175 4.480 -0.317 0.000 0.262 894 M C 2.588 178.982 176.300 0.157 0.000 1.067 894 M CA 1.608 56.966 55.300 0.097 0.000 1.124 894 M CB -0.135 32.504 32.600 0.066 0.000 1.353 894 M HN 0.216 nan 8.290 nan 0.000 0.410 895 M N 0.055 119.796 119.600 0.236 0.000 2.159 895 M HA -0.131 4.159 4.480 -0.317 0.000 0.263 895 M C 2.025 178.471 176.300 0.243 0.000 1.063 895 M CA 1.910 57.424 55.300 0.357 0.000 1.110 895 M CB -0.266 32.601 32.600 0.445 0.000 1.374 895 M HN 0.413 nan 8.290 nan 0.000 0.411 896 A N 0.291 123.210 122.820 0.164 0.000 1.877 896 A HA -0.243 3.887 4.320 -0.317 0.000 0.216 896 A C 2.006 179.603 177.584 0.021 0.000 1.186 896 A CA 2.053 54.098 52.037 0.013 0.000 0.620 896 A CB -0.989 18.017 19.000 0.011 0.000 0.822 896 A HN 0.716 nan 8.150 nan 0.000 0.443 897 E N -0.162 120.074 120.200 0.061 0.000 2.051 897 E HA -0.185 3.975 4.350 -0.317 0.000 0.192 897 E C 1.927 178.575 176.600 0.080 0.000 0.991 897 E CA 1.433 57.866 56.400 0.055 0.000 0.799 897 E CB -0.229 29.503 29.700 0.053 0.000 0.748 897 E HN 0.674 nan 8.360 nan 0.000 0.449 898 I N 0.814 121.461 120.570 0.127 0.000 2.286 898 I HA -0.272 3.708 4.170 -0.317 0.000 0.248 898 I C 2.417 178.638 176.117 0.173 0.000 1.115 898 I CA 0.816 62.217 61.300 0.169 0.000 1.392 898 I CB -0.214 37.951 38.000 0.274 0.000 1.065 898 I HN 0.194 nan 8.210 nan 0.000 0.418 899 I N 0.666 121.328 120.570 0.153 0.000 2.179 899 I HA -0.301 3.679 4.170 -0.317 0.000 0.242 899 I C 2.811 178.996 176.117 0.114 0.000 1.088 899 I CA 1.839 63.209 61.300 0.117 0.000 1.357 899 I CB -0.414 37.599 38.000 0.022 0.000 1.051 899 I HN 0.312 nan 8.210 nan 0.000 0.409 900 S N 0.103 115.847 115.700 0.073 0.000 2.419 900 S HA -0.095 4.185 4.470 -0.317 0.000 0.233 900 S C 1.820 176.473 174.600 0.089 0.000 1.016 900 S CA 1.162 59.413 58.200 0.086 0.000 0.974 900 S CB -0.574 62.645 63.200 0.030 0.000 0.786 900 S HN 0.261 nan 8.310 nan 0.000 0.492 901 V N 0.847 120.808 119.914 0.080 0.000 2.672 901 V HA 0.069 3.999 4.120 -0.317 0.000 0.242 901 V C 2.716 178.861 176.094 0.084 0.000 1.059 901 V CA 0.961 63.303 62.300 0.071 0.000 1.081 901 V CB -0.302 31.558 31.823 0.061 0.000 0.752 901 V HN 0.410 nan 8.190 nan 0.000 0.472 902 Q N -0.389 119.477 119.800 0.111 0.000 2.226 902 Q HA 0.072 4.222 4.340 -0.317 0.000 0.199 902 Q C 2.369 178.414 176.000 0.075 0.000 0.945 902 Q CA 0.947 56.844 55.803 0.157 0.000 0.861 902 Q CB -0.310 28.553 28.738 0.208 0.000 0.953 902 Q HN 0.493 nan 8.270 nan 0.000 0.490 903 V N 2.290 122.224 119.914 0.034 0.000 2.332 903 V HA -0.194 3.736 4.120 -0.317 0.000 0.248 903 V C -0.721 175.274 176.094 -0.166 0.000 1.055 903 V CA 2.036 64.285 62.300 -0.085 0.000 1.038 903 V CB -1.761 30.083 31.823 0.035 0.000 0.651 903 V HN 0.210 nan 8.190 nan 0.000 0.450 904 P HA -0.124 nan 4.420 nan 0.000 0.218 904 P C 1.517 178.709 177.300 -0.180 0.000 1.149 904 P CA 1.268 64.217 63.100 -0.251 0.000 0.817 904 P CB -0.062 31.547 31.700 -0.152 0.000 0.785 905 K N -0.752 119.578 120.400 -0.116 0.000 2.148 905 K HA -0.055 4.075 4.320 -0.317 0.000 0.204 905 K C 2.012 178.505 176.600 -0.178 0.000 1.050 905 K CA 1.099 57.315 56.287 -0.120 0.000 0.942 905 K CB -0.460 31.994 32.500 -0.075 0.000 0.724 905 K HN 0.202 nan 8.250 nan 0.000 0.446 906 I N 0.943 121.387 120.570 -0.209 0.000 2.233 906 I HA -0.233 3.747 4.170 -0.317 0.000 0.243 906 I C 2.097 178.117 176.117 -0.161 0.000 1.093 906 I CA 1.081 62.248 61.300 -0.222 0.000 1.380 906 I CB -0.180 37.643 38.000 -0.295 0.000 1.067 906 I HN 0.081 nan 8.210 nan 0.000 0.413 907 L N 0.470 121.582 121.223 -0.184 0.000 2.201 907 L HA -0.137 4.013 4.340 -0.317 0.000 0.212 907 L C 2.471 179.255 176.870 -0.144 0.000 1.105 907 L CA 1.326 56.069 54.840 -0.161 0.000 0.775 907 L CB -0.536 41.369 42.059 -0.256 0.000 0.913 907 L HN 0.351 nan 8.230 nan 0.000 0.440 908 S N -1.135 114.474 115.700 -0.152 0.000 2.593 908 S HA 0.185 4.465 4.470 -0.317 0.000 0.217 908 S C 1.522 176.069 174.600 -0.089 0.000 0.966 908 S CA 0.354 58.485 58.200 -0.116 0.000 0.914 908 S CB 0.556 63.687 63.200 -0.115 0.000 0.776 908 S HN 0.518 nan 8.310 nan 0.000 0.523 909 G N 1.588 110.331 108.800 -0.094 0.000 2.175 909 G HA2 -0.283 3.487 3.960 -0.317 0.000 0.244 909 G HA3 -0.283 3.487 3.960 -0.317 0.000 0.244 909 G C 0.832 175.676 174.900 -0.093 0.000 0.982 909 G CA 0.428 45.481 45.100 -0.078 0.000 0.641 909 G HN 0.519 nan 8.290 nan 0.000 0.527 910 K N -0.613 119.719 120.400 -0.112 0.000 2.097 910 K HA 0.201 4.331 4.320 -0.317 0.000 0.205 910 K C 0.865 177.363 176.600 -0.169 0.000 1.050 910 K CA 1.357 57.573 56.287 -0.118 0.000 0.938 910 K CB 0.231 32.667 32.500 -0.107 0.000 0.718 910 K HN 0.314 nan 8.250 nan 0.000 0.442 911 V N 2.510 122.281 119.914 -0.238 0.000 2.384 911 V HA 0.213 4.143 4.120 -0.317 0.000 0.287 911 V C -0.498 175.444 176.094 -0.253 0.000 1.020 911 V CA -0.710 61.373 62.300 -0.363 0.000 0.850 911 V CB 1.456 32.850 31.823 -0.715 0.000 0.987 911 V HN 0.114 nan 8.190 nan 0.000 0.436 912 K N 6.125 126.410 120.400 -0.192 0.000 2.375 912 K HA 0.583 4.713 4.320 -0.317 0.000 0.249 912 K C -2.832 173.714 176.600 -0.091 0.000 0.942 912 K CA -1.852 54.375 56.287 -0.100 0.000 0.806 912 K CB 2.970 35.444 32.500 -0.043 0.000 1.227 912 K HN 0.354 nan 8.250 nan 0.000 0.430 913 P HA 0.234 nan 4.420 nan 0.000 0.277 913 P C -0.598 176.600 177.300 -0.169 0.000 1.240 913 P CA -0.271 62.735 63.100 -0.157 0.000 0.798 913 P CB 0.754 32.284 31.700 -0.282 0.000 0.979 914 I N 2.689 123.145 120.570 -0.191 0.000 2.297 914 I HA 0.216 4.196 4.170 -0.317 0.000 0.291 914 I C 0.232 176.189 176.117 -0.267 0.000 1.033 914 I CA -0.667 60.539 61.300 -0.157 0.000 1.253 914 I CB -0.066 37.855 38.000 -0.132 0.000 1.396 914 I HN 0.267 nan 8.210 nan 0.000 0.476 915 Y N 4.719 124.965 120.300 -0.089 0.000 2.307 915 Y HA 0.221 4.579 4.550 -0.319 0.000 0.324 915 Y C 0.715 176.539 175.900 -0.127 0.000 1.238 915 Y CA -0.066 58.011 58.100 -0.038 0.000 1.280 915 Y CB 0.895 39.374 38.460 0.032 0.000 1.248 915 Y HN 0.416 nan 8.280 nan 0.000 0.508 916 F N -0.774 119.234 119.950 0.096 0.000 2.317 916 F HA -0.009 4.328 4.527 -0.315 0.000 0.293 916 F C 1.168 176.805 175.800 -0.272 0.000 1.085 916 F CA 0.812 58.735 58.000 -0.129 0.000 1.390 916 F CB 0.133 38.964 39.000 -0.282 0.000 1.077 916 F HN 0.484 nan 8.300 nan 0.000 0.517 917 H N 0.000 119.242 119.070 0.287 0.000 2.539 917 H HA 0.000 4.370 4.556 -0.309 0.000 0.296 917 H CA 0.000 56.149 56.048 0.169 0.000 1.023 917 H CB 0.000 29.825 29.762 0.105 0.000 1.292 917 H HN 0.000 nan 8.280 nan 0.000 0.496