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 2q7l_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 IIAXXRKNPT SCSRRFYQLT KLLDSVQPIA DATA SEQUENCE RELYQFTFDL LIKSHMVSVD FPEMMAEIIS VQVPKILSGK VKPIYFHTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 671 P HA 0.000 nan 4.420 nan 0.000 0.216 671 P C 0.000 177.340 177.300 0.067 0.000 1.155 671 P CA 0.000 63.134 63.100 0.057 0.000 0.800 671 P CB 0.000 31.737 31.700 0.062 0.000 0.726 672 I N 0.230 120.841 120.570 0.068 0.000 2.151 672 I HA -0.244 3.658 4.170 -0.446 0.000 0.243 672 I C 2.016 178.186 176.117 0.088 0.000 1.080 672 I CA 1.481 62.820 61.300 0.064 0.000 1.339 672 I CB -0.395 37.640 38.000 0.059 0.000 1.039 672 I HN 0.256 nan 8.210 nan 0.000 0.409 673 F N 1.806 121.738 119.950 -0.030 0.000 2.084 673 F HA -0.166 4.093 4.527 -0.447 0.000 0.296 673 F C 2.410 178.205 175.800 -0.009 0.000 1.111 673 F CA 1.572 59.545 58.000 -0.044 0.000 1.224 673 F CB -0.415 38.533 39.000 -0.085 0.000 0.991 673 F HN -0.141 nan 8.300 nan 0.000 0.471 674 L N 0.177 121.407 121.223 0.012 0.000 2.083 674 L HA -0.260 3.813 4.340 -0.446 0.000 0.209 674 L C 2.240 179.066 176.870 -0.073 0.000 1.083 674 L CA 1.133 55.937 54.840 -0.061 0.000 0.752 674 L CB -0.837 41.261 42.059 0.066 0.000 0.899 674 L HN 0.184 nan 8.230 nan 0.000 0.433 675 N N -0.226 118.457 118.700 -0.029 0.000 2.061 675 N HA -0.178 4.295 4.740 -0.446 0.000 0.193 675 N C 1.818 177.298 175.510 -0.050 0.000 1.030 675 N CA 1.393 54.431 53.050 -0.020 0.000 0.856 675 N CB -0.548 37.940 38.487 0.001 0.000 1.023 675 N HN 0.106 nan 8.380 nan 0.000 0.424 676 V N 1.700 121.554 119.914 -0.099 0.000 2.270 676 V HA -0.164 3.689 4.120 -0.446 0.000 0.245 676 V C 2.447 178.466 176.094 -0.125 0.000 1.043 676 V CA 1.174 63.408 62.300 -0.111 0.000 1.014 676 V CB -0.605 31.137 31.823 -0.136 0.000 0.645 676 V HN 0.245 nan 8.190 nan 0.000 0.447 677 L N -0.016 121.064 121.223 -0.239 0.000 2.013 677 L HA -0.252 3.820 4.340 -0.446 0.000 0.212 677 L C 2.679 179.548 176.870 -0.002 0.000 1.073 677 L CA 2.198 56.954 54.840 -0.140 0.000 0.753 677 L CB -0.716 41.197 42.059 -0.242 0.000 0.890 677 L HN 0.418 nan 8.230 nan 0.000 0.432 678 E N 0.614 120.805 120.200 -0.014 0.000 2.051 678 E HA -0.213 3.869 4.350 -0.446 0.000 0.192 678 E C 2.101 178.728 176.600 0.044 0.000 0.991 678 E CA 1.649 58.067 56.400 0.031 0.000 0.799 678 E CB -0.155 29.560 29.700 0.025 0.000 0.748 678 E HN 0.367 nan 8.360 nan 0.000 0.449 679 A N 0.888 123.723 122.820 0.025 0.000 1.933 679 A HA -0.129 3.923 4.320 -0.446 0.000 0.218 679 A C 2.302 179.923 177.584 0.062 0.000 1.175 679 A CA 1.729 53.786 52.037 0.034 0.000 0.628 679 A CB -0.939 18.071 19.000 0.016 0.000 0.814 679 A HN 0.550 nan 8.150 nan 0.000 0.444 680 I N -2.745 117.875 120.570 0.083 0.000 3.793 680 I HA 0.209 4.111 4.170 -0.446 0.000 0.315 680 I C 0.559 176.835 176.117 0.265 0.000 1.275 680 I CA 0.022 61.411 61.300 0.147 0.000 1.214 680 I CB -0.177 37.882 38.000 0.098 0.000 1.018 680 I HN 0.109 nan 8.210 nan 0.000 0.439 681 E N 3.886 124.205 120.200 0.199 0.000 2.415 681 E HA 0.211 4.293 4.350 -0.446 0.000 0.260 681 E C -2.095 174.559 176.600 0.090 0.000 1.016 681 E CA -1.736 54.752 56.400 0.146 0.000 0.924 681 E CB 0.210 29.969 29.700 0.099 0.000 0.961 681 E HN 0.235 nan 8.360 nan 0.000 0.459 682 P HA 0.127 nan 4.420 nan 0.000 0.268 682 P C 0.011 177.292 177.300 -0.031 0.000 1.208 682 P CA -0.049 63.064 63.100 0.020 0.000 0.777 682 P CB 0.879 32.540 31.700 -0.065 0.000 0.875 683 G N 0.557 109.333 108.800 -0.039 0.000 2.494 683 G HA2 0.322 4.014 3.960 -0.446 0.000 0.270 683 G HA3 0.322 4.014 3.960 -0.446 0.000 0.270 683 G C -0.565 174.270 174.900 -0.107 0.000 1.423 683 G CA -0.596 44.477 45.100 -0.044 0.000 1.055 683 G HN 0.403 nan 8.290 nan 0.000 0.536 684 V N -0.254 119.622 119.914 -0.062 0.000 2.572 684 V HA 0.266 4.119 4.120 -0.446 0.000 0.291 684 V C 0.085 176.129 176.094 -0.084 0.000 1.039 684 V CA -0.075 62.197 62.300 -0.047 0.000 1.055 684 V CB 1.106 32.931 31.823 0.003 0.000 0.969 684 V HN 0.343 nan 8.190 nan 0.000 0.482 685 V N 4.787 124.651 119.914 -0.084 0.000 2.444 685 V HA 0.355 4.208 4.120 -0.446 0.000 0.294 685 V C -0.004 176.088 176.094 -0.003 0.000 1.022 685 V CA -0.589 61.667 62.300 -0.073 0.000 0.850 685 V CB 1.575 33.315 31.823 -0.138 0.000 0.992 685 V HN 0.988 nan 8.190 nan 0.000 0.426 686 C N 3.069 122.378 119.300 0.015 0.000 2.398 686 C HA 0.643 4.835 4.460 -0.446 0.000 0.364 686 C C 1.706 176.710 174.990 0.025 0.000 1.219 686 C CA 0.140 59.170 59.018 0.019 0.000 2.312 686 C CB 1.229 28.983 27.740 0.022 0.000 2.428 686 C HN 1.024 nan 8.230 nan 0.000 0.564 687 A N 1.023 123.858 122.820 0.025 0.000 2.081 687 A HA 0.447 4.499 4.320 -0.446 0.000 0.214 687 A C 1.695 179.302 177.584 0.039 0.000 1.158 687 A CA 1.063 53.115 52.037 0.025 0.000 0.724 687 A CB -0.729 18.279 19.000 0.014 0.000 0.826 687 A HN 2.128 nan 8.150 nan 0.000 0.463 688 G N -1.168 107.661 108.800 0.048 0.000 2.132 688 G HA2 -0.265 3.428 3.960 -0.446 0.000 0.228 688 G HA3 -0.265 3.428 3.960 -0.446 0.000 0.228 688 G C 0.025 174.954 174.900 0.049 0.000 1.000 688 G CA 0.428 45.550 45.100 0.037 0.000 0.693 688 G HN 0.998 nan 8.290 nan 0.000 0.515 689 H N 0.740 119.799 119.070 -0.018 0.000 2.582 689 H HA 0.515 4.804 4.556 -0.445 0.000 0.345 689 H C -0.136 175.184 175.328 -0.014 0.000 1.104 689 H CA -0.054 55.983 56.048 -0.018 0.000 1.390 689 H CB 1.147 30.903 29.762 -0.010 0.000 1.461 689 H HN 0.061 nan 8.280 nan 0.000 0.551 690 D N 3.363 123.378 120.400 -0.641 0.000 2.422 690 D HA 0.014 4.386 4.640 -0.446 0.000 0.227 690 D C 0.130 176.173 176.300 -0.429 0.000 1.190 690 D CA -0.044 53.713 54.000 -0.406 0.000 0.905 690 D CB 0.084 40.714 40.800 -0.283 0.000 1.034 690 D HN 0.581 nan 8.370 nan 0.000 0.507 691 N N 2.994 121.612 118.700 -0.137 0.000 2.515 691 N HA -0.048 4.425 4.740 -0.446 0.000 0.185 691 N C 0.763 176.266 175.510 -0.012 0.000 1.109 691 N CA 0.165 53.221 53.050 0.011 0.000 0.903 691 N CB 0.247 38.781 38.487 0.077 0.000 0.969 691 N HN 0.495 nan 8.380 nan 0.000 0.450 692 N N 0.699 119.371 118.700 -0.047 0.000 2.494 692 N HA -0.032 4.441 4.740 -0.446 0.000 0.182 692 N C 0.181 175.672 175.510 -0.031 0.000 1.076 692 N CA 0.545 53.576 53.050 -0.032 0.000 0.908 692 N CB 0.349 38.815 38.487 -0.034 0.000 0.967 692 N HN 0.298 nan 8.380 nan 0.000 0.449 693 Q N 1.195 120.965 119.800 -0.050 0.000 2.227 693 Q HA 0.384 4.456 4.340 -0.446 0.000 0.245 693 Q C -2.215 173.789 176.000 0.007 0.000 0.926 693 Q CA -1.742 54.042 55.803 -0.032 0.000 0.895 693 Q CB 0.601 29.302 28.738 -0.061 0.000 1.230 693 Q HN 0.034 nan 8.270 nan 0.000 0.450 694 P HA -0.010 nan 4.420 nan 0.000 0.266 694 P C -0.783 176.570 177.300 0.089 0.000 1.195 694 P CA 0.036 63.172 63.100 0.059 0.000 0.768 694 P CB 0.441 32.173 31.700 0.054 0.000 0.838 695 D N 0.726 121.209 120.400 0.139 0.000 2.455 695 D HA 0.185 4.557 4.640 -0.446 0.000 0.241 695 D C 0.398 176.758 176.300 0.101 0.000 1.138 695 D CA 0.625 54.703 54.000 0.131 0.000 0.877 695 D CB 0.290 41.178 40.800 0.147 0.000 1.187 695 D HN 0.354 nan 8.370 nan 0.000 0.451 696 S N 0.932 116.678 115.700 0.075 0.000 2.595 696 S HA 0.316 4.518 4.470 -0.446 0.000 0.281 696 S C 0.603 175.254 174.600 0.085 0.000 1.117 696 S CA -0.913 57.337 58.200 0.083 0.000 0.873 696 S CB 1.231 64.477 63.200 0.078 0.000 1.108 696 S HN 0.317 nan 8.310 nan 0.000 0.477 697 F N 2.309 122.248 119.950 -0.018 0.000 2.091 697 F HA -0.042 4.217 4.527 -0.447 0.000 0.299 697 F C 2.355 178.163 175.800 0.015 0.000 1.103 697 F CA 2.323 60.318 58.000 -0.009 0.000 1.228 697 F CB -0.935 38.063 39.000 -0.003 0.000 0.984 697 F HN 0.810 nan 8.300 nan 0.000 0.477 698 A N 0.323 123.080 122.820 -0.105 0.000 1.898 698 A HA 0.021 4.074 4.320 -0.446 0.000 0.216 698 A C 2.424 179.902 177.584 -0.176 0.000 1.181 698 A CA 1.778 53.689 52.037 -0.211 0.000 0.620 698 A CB -1.573 17.417 19.000 -0.017 0.000 0.819 698 A HN 0.553 nan 8.150 nan 0.000 0.442 699 A N -0.196 122.587 122.820 -0.062 0.000 1.873 699 A HA -0.005 4.048 4.320 -0.446 0.000 0.215 699 A C 2.179 179.787 177.584 0.041 0.000 1.186 699 A CA 1.428 53.472 52.037 0.011 0.000 0.616 699 A CB -0.638 18.405 19.000 0.072 0.000 0.823 699 A HN 0.454 nan 8.150 nan 0.000 0.442 700 L N -0.634 120.579 121.223 -0.016 0.000 2.012 700 L HA -0.171 3.901 4.340 -0.446 0.000 0.210 700 L C 2.511 179.289 176.870 -0.153 0.000 1.073 700 L CA 0.814 55.598 54.840 -0.094 0.000 0.748 700 L CB -0.443 41.552 42.059 -0.106 0.000 0.891 700 L HN 0.310 nan 8.230 nan 0.000 0.431 701 L N -0.846 120.210 121.223 -0.278 0.000 2.109 701 L HA -0.114 3.958 4.340 -0.446 0.000 0.207 701 L C 2.672 179.353 176.870 -0.315 0.000 1.086 701 L CA 1.456 56.096 54.840 -0.333 0.000 0.760 701 L CB -0.991 40.738 42.059 -0.549 0.000 0.910 701 L HN 0.234 nan 8.230 nan 0.000 0.437 702 S N -0.497 115.041 115.700 -0.270 0.000 2.382 702 S HA -0.142 4.060 4.470 -0.446 0.000 0.228 702 S C 2.195 176.708 174.600 -0.146 0.000 1.027 702 S CA 1.376 59.446 58.200 -0.217 0.000 0.991 702 S CB 0.007 63.124 63.200 -0.139 0.000 0.823 702 S HN 0.379 nan 8.310 nan 0.000 0.469 703 S N 1.478 117.129 115.700 -0.080 0.000 2.368 703 S HA 0.104 4.307 4.470 -0.446 0.000 0.224 703 S C 1.792 176.318 174.600 -0.123 0.000 1.029 703 S CA 0.709 58.888 58.200 -0.035 0.000 0.988 703 S CB -0.351 62.902 63.200 0.089 0.000 0.838 703 S HN 0.359 nan 8.310 nan 0.000 0.462 704 L N 1.697 122.795 121.223 -0.207 0.000 2.042 704 L HA -0.162 3.911 4.340 -0.446 0.000 0.210 704 L C 2.156 178.924 176.870 -0.170 0.000 1.076 704 L CA 0.942 55.623 54.840 -0.266 0.000 0.749 704 L CB -0.621 41.215 42.059 -0.373 0.000 0.893 704 L HN 0.266 nan 8.230 nan 0.000 0.432 705 N N -0.246 118.333 118.700 -0.201 0.000 2.142 705 N HA -0.203 4.270 4.740 -0.446 0.000 0.186 705 N C 1.806 177.252 175.510 -0.107 0.000 1.023 705 N CA 1.124 54.058 53.050 -0.195 0.000 0.852 705 N CB -0.147 38.073 38.487 -0.444 0.000 0.998 705 N HN 0.289 nan 8.380 nan 0.000 0.424 706 E N 0.965 121.106 120.200 -0.099 0.000 2.072 706 E HA -0.090 3.993 4.350 -0.446 0.000 0.191 706 E C 1.862 178.446 176.600 -0.026 0.000 0.985 706 E CA 0.535 56.905 56.400 -0.050 0.000 0.801 706 E CB -0.452 29.226 29.700 -0.036 0.000 0.750 706 E HN 0.190 nan 8.360 nan 0.000 0.452 707 L N 0.192 121.395 121.223 -0.032 0.000 2.042 707 L HA -0.000 4.072 4.340 -0.446 0.000 0.210 707 L C 2.205 179.087 176.870 0.020 0.000 1.076 707 L CA 2.441 57.279 54.840 -0.004 0.000 0.749 707 L CB -1.120 40.925 42.059 -0.022 0.000 0.893 707 L HN 0.267 nan 8.230 nan 0.000 0.432 708 G N -1.223 107.586 108.800 0.015 0.000 2.440 708 G HA2 -0.368 3.324 3.960 -0.446 0.000 0.218 708 G HA3 -0.368 3.324 3.960 -0.446 0.000 0.218 708 G C 1.507 176.392 174.900 -0.025 0.000 1.154 708 G CA 0.952 46.076 45.100 0.041 0.000 0.767 708 G HN 0.502 nan 8.290 nan 0.000 0.552 709 E N 0.271 120.448 120.200 -0.038 0.000 2.072 709 E HA -0.057 4.025 4.350 -0.446 0.000 0.191 709 E C 2.678 179.274 176.600 -0.007 0.000 0.985 709 E CA 0.883 57.254 56.400 -0.048 0.000 0.801 709 E CB -0.101 29.580 29.700 -0.032 0.000 0.750 709 E HN 0.416 nan 8.360 nan 0.000 0.452 710 R N -0.118 120.399 120.500 0.028 0.000 2.081 710 R HA -0.115 3.957 4.340 -0.446 0.000 0.235 710 R C 2.570 178.968 176.300 0.164 0.000 1.131 710 R CA 1.682 57.833 56.100 0.085 0.000 0.960 710 R CB -0.236 30.116 30.300 0.087 0.000 0.856 710 R HN 0.327 nan 8.270 nan 0.000 0.436 711 Q N 0.462 120.332 119.800 0.117 0.000 2.172 711 Q HA -0.068 4.004 4.340 -0.446 0.000 0.200 711 Q C 2.252 178.327 176.000 0.124 0.000 0.964 711 Q CA 0.891 56.773 55.803 0.132 0.000 0.855 711 Q CB -0.004 28.787 28.738 0.089 0.000 0.918 711 Q HN 0.358 nan 8.270 nan 0.000 0.444 712 L N -0.060 121.194 121.223 0.051 0.000 2.042 712 L HA -0.219 3.853 4.340 -0.446 0.000 0.210 712 L C 2.341 179.225 176.870 0.024 0.000 1.076 712 L CA 0.905 55.746 54.840 0.002 0.000 0.749 712 L CB -0.491 41.495 42.059 -0.123 0.000 0.893 712 L HN 0.100 nan 8.230 nan 0.000 0.432 713 V N -0.808 119.114 119.914 0.013 0.000 2.287 713 V HA -0.343 3.510 4.120 -0.446 0.000 0.248 713 V C 2.472 178.535 176.094 -0.051 0.000 1.053 713 V CA 1.801 64.078 62.300 -0.038 0.000 1.027 713 V CB -0.810 30.961 31.823 -0.087 0.000 0.646 713 V HN 0.484 nan 8.190 nan 0.000 0.447 714 H N -0.755 118.333 119.070 0.029 0.000 2.389 714 H HA -0.065 4.224 4.556 -0.445 0.000 0.299 714 H C 2.400 177.780 175.328 0.088 0.000 1.081 714 H CA 1.762 57.838 56.048 0.047 0.000 1.345 714 H CB -0.084 29.690 29.762 0.019 0.000 1.393 714 H HN 0.322 nan 8.280 nan 0.000 0.520 715 V N 0.696 120.724 119.914 0.190 0.000 2.343 715 V HA -0.203 3.649 4.120 -0.446 0.000 0.247 715 V C 2.744 178.975 176.094 0.228 0.000 1.051 715 V CA 1.171 63.603 62.300 0.219 0.000 1.036 715 V CB -0.537 31.385 31.823 0.164 0.000 0.654 715 V HN 0.169 nan 8.190 nan 0.000 0.451 716 V N -0.161 119.820 119.914 0.111 0.000 2.295 716 V HA -0.270 3.583 4.120 -0.446 0.000 0.246 716 V C 2.436 178.547 176.094 0.028 0.000 1.049 716 V CA 2.063 64.392 62.300 0.047 0.000 1.024 716 V CB -0.718 31.124 31.823 0.031 0.000 0.648 716 V HN 0.538 nan 8.190 nan 0.000 0.447 717 K N -1.171 119.261 120.400 0.054 0.000 2.057 717 K HA -0.256 3.797 4.320 -0.446 0.000 0.207 717 K C 1.956 178.606 176.600 0.083 0.000 1.049 717 K CA 2.040 58.356 56.287 0.048 0.000 0.931 717 K CB -0.354 32.164 32.500 0.031 0.000 0.714 717 K HN 0.636 nan 8.250 nan 0.000 0.440 718 W N 1.779 123.045 121.300 -0.057 0.000 2.353 718 W HA -0.236 4.157 4.660 -0.445 0.000 0.319 718 W C 2.275 178.692 176.519 -0.171 0.000 1.207 718 W CA 2.259 59.559 57.345 -0.076 0.000 1.291 718 W CB -0.548 28.883 29.460 -0.049 0.000 1.159 718 W HN 0.072 nan 8.180 nan 0.000 0.478 719 A N 0.773 123.359 122.820 -0.390 0.000 1.892 719 A HA -0.279 3.773 4.320 -0.446 0.000 0.218 719 A C 1.943 178.944 177.584 -0.972 0.000 1.188 719 A CA 2.362 53.775 52.037 -1.041 0.000 0.631 719 A CB -0.934 17.465 19.000 -1.002 0.000 0.822 719 A HN 0.436 nan 8.150 nan 0.000 0.447 720 K N -0.554 119.570 120.400 -0.460 0.000 2.211 720 K HA -0.066 3.986 4.320 -0.446 0.000 0.204 720 K C 1.806 178.375 176.600 -0.051 0.000 1.047 720 K CA 1.091 57.324 56.287 -0.089 0.000 0.935 720 K CB -0.244 32.264 32.500 0.012 0.000 0.728 720 K HN 0.477 nan 8.250 nan 0.000 0.452 721 A N 0.636 123.361 122.820 -0.157 0.000 2.275 721 A HA 0.144 4.196 4.320 -0.446 0.000 0.212 721 A C 0.595 178.091 177.584 -0.147 0.000 1.201 721 A CA -0.153 51.818 52.037 -0.109 0.000 0.843 721 A CB -0.007 18.943 19.000 -0.083 0.000 0.873 721 A HN 0.089 nan 8.150 nan 0.000 0.492 722 L N 1.308 122.377 121.223 -0.255 0.000 2.416 722 L HA 0.194 4.266 4.340 -0.446 0.000 0.272 722 L C -2.212 174.732 176.870 0.124 0.000 1.161 722 L CA -1.831 52.921 54.840 -0.147 0.000 0.845 722 L CB 0.515 42.400 42.059 -0.291 0.000 1.119 722 L HN 0.047 nan 8.230 nan 0.000 0.464 723 P HA -0.028 nan 4.420 nan 0.000 0.260 723 P C 0.764 178.233 177.300 0.282 0.000 1.172 723 P CA 0.913 64.142 63.100 0.214 0.000 0.760 723 P CB 0.575 32.409 31.700 0.223 0.000 0.773 724 G N 2.784 111.684 108.800 0.167 0.000 2.212 724 G HA2 -0.388 3.304 3.960 -0.446 0.000 0.266 724 G HA3 -0.388 3.304 3.960 -0.446 0.000 0.266 724 G C 0.825 175.812 174.900 0.144 0.000 0.978 724 G CA 0.282 45.451 45.100 0.115 0.000 0.632 724 G HN 0.510 nan 8.290 nan 0.000 0.537 725 F N 1.235 121.237 119.950 0.087 0.000 2.171 725 F HA 0.113 4.373 4.527 -0.446 0.000 0.300 725 F C 2.559 178.412 175.800 0.088 0.000 1.090 725 F CA 2.121 60.187 58.000 0.109 0.000 1.293 725 F CB -0.101 38.946 39.000 0.079 0.000 1.013 725 F HN 0.178 nan 8.300 nan 0.000 0.486 726 R N 0.061 120.633 120.500 0.120 0.000 2.280 726 R HA -0.093 3.980 4.340 -0.446 0.000 0.207 726 R C 1.872 178.158 176.300 -0.022 0.000 1.043 726 R CA 0.633 56.752 56.100 0.030 0.000 1.006 726 R CB -0.497 29.858 30.300 0.091 0.000 0.885 726 R HN 0.355 nan 8.270 nan 0.000 0.467 727 N N 0.371 119.063 118.700 -0.015 0.000 2.494 727 N HA -0.017 4.455 4.740 -0.446 0.000 0.182 727 N C 0.005 175.593 175.510 0.129 0.000 1.076 727 N CA 0.155 53.219 53.050 0.024 0.000 0.908 727 N CB 0.307 38.755 38.487 -0.063 0.000 0.967 727 N HN 0.111 nan 8.380 nan 0.000 0.449 728 L N 1.357 122.581 121.223 0.003 0.000 2.467 728 L HA 0.004 4.077 4.340 -0.446 0.000 0.270 728 L C 1.160 178.050 176.870 0.034 0.000 1.205 728 L CA -0.216 54.652 54.840 0.046 0.000 0.828 728 L CB 0.266 42.239 42.059 -0.143 0.000 1.101 728 L HN 0.243 nan 8.230 nan 0.000 0.479 729 H N 1.549 120.612 119.070 -0.012 0.000 3.001 729 H HA -0.072 4.217 4.556 -0.446 0.000 0.334 729 H C 0.886 176.177 175.328 -0.061 0.000 1.034 729 H CA 0.446 56.466 56.048 -0.047 0.000 1.420 729 H CB 1.420 31.140 29.762 -0.071 0.000 1.405 729 H HN 0.492 nan 8.280 nan 0.000 0.593 730 V N 5.055 124.876 119.914 -0.155 0.000 2.453 730 V HA -0.273 3.579 4.120 -0.446 0.000 0.252 730 V C 1.391 177.558 176.094 0.122 0.000 1.068 730 V CA 2.522 64.806 62.300 -0.028 0.000 1.070 730 V CB -0.181 31.590 31.823 -0.086 0.000 0.664 730 V HN 0.741 nan 8.190 nan 0.000 0.461 731 D N -0.150 120.466 120.400 0.360 0.000 2.178 731 D HA -0.117 4.256 4.640 -0.446 0.000 0.202 731 D C 1.838 178.185 176.300 0.078 0.000 0.974 731 D CA 1.425 55.533 54.000 0.180 0.000 0.841 731 D CB -0.272 40.582 40.800 0.090 0.000 0.953 731 D HN 0.538 nan 8.370 nan 0.000 0.478 732 D N 0.316 120.774 120.400 0.096 0.000 2.194 732 D HA -0.058 4.314 4.640 -0.446 0.000 0.204 732 D C 2.056 178.385 176.300 0.048 0.000 0.964 732 D CA 0.454 54.482 54.000 0.046 0.000 0.846 732 D CB -0.153 40.684 40.800 0.062 0.000 0.962 732 D HN 0.301 nan 8.370 nan 0.000 0.490 733 Q N -0.138 119.657 119.800 -0.009 0.000 2.061 733 Q HA -0.117 3.955 4.340 -0.446 0.000 0.204 733 Q C 2.188 178.294 176.000 0.176 0.000 0.984 733 Q CA 1.022 56.820 55.803 -0.008 0.000 0.846 733 Q CB -0.056 28.621 28.738 -0.102 0.000 0.902 733 Q HN 0.226 nan 8.270 nan 0.000 0.421 734 M N 0.005 119.659 119.600 0.090 0.000 2.080 734 M HA -0.165 4.047 4.480 -0.446 0.000 0.260 734 M C 2.340 178.610 176.300 -0.050 0.000 1.068 734 M CA 1.602 56.927 55.300 0.043 0.000 1.109 734 M CB -1.114 31.496 32.600 0.016 0.000 1.342 734 M HN 0.277 nan 8.290 nan 0.000 0.405 735 A N 0.462 123.224 122.820 -0.096 0.000 1.858 735 A HA -0.114 3.938 4.320 -0.446 0.000 0.216 735 A C 2.278 179.665 177.584 -0.328 0.000 1.190 735 A CA 2.472 54.316 52.037 -0.322 0.000 0.617 735 A CB -1.265 17.669 19.000 -0.111 0.000 0.827 735 A HN 0.415 nan 8.150 nan 0.000 0.443 736 V N -1.625 118.301 119.914 0.020 0.000 2.407 736 V HA -0.213 3.639 4.120 -0.446 0.000 0.248 736 V C 2.240 178.430 176.094 0.160 0.000 1.055 736 V CA 2.005 64.407 62.300 0.169 0.000 1.049 736 V CB -0.946 31.081 31.823 0.342 0.000 0.662 736 V HN 0.475 nan 8.190 nan 0.000 0.455 737 I N 0.179 120.846 120.570 0.161 0.000 2.226 737 I HA -0.247 3.655 4.170 -0.446 0.000 0.245 737 I C 2.973 179.229 176.117 0.232 0.000 1.100 737 I CA 2.070 63.480 61.300 0.183 0.000 1.374 737 I CB -0.404 37.690 38.000 0.157 0.000 1.057 737 I HN 0.346 nan 8.210 nan 0.000 0.413 738 Q N -0.655 119.182 119.800 0.061 0.000 2.297 738 Q HA -0.153 3.919 4.340 -0.446 0.000 0.204 738 Q C 1.668 177.858 176.000 0.317 0.000 0.962 738 Q CA 1.157 57.028 55.803 0.114 0.000 0.879 738 Q CB 0.162 28.799 28.738 -0.168 0.000 0.947 738 Q HN 0.534 nan 8.270 nan 0.000 0.462 739 Y N -1.260 119.202 120.300 0.270 0.000 2.479 739 Y HA 0.040 4.323 4.550 -0.446 0.000 0.283 739 Y C 2.446 178.425 175.900 0.130 0.000 1.109 739 Y CA 0.666 58.844 58.100 0.130 0.000 1.239 739 Y CB -0.194 38.287 38.460 0.034 0.000 1.108 739 Y HN 0.081 nan 8.280 nan 0.000 0.548 740 S N 0.329 116.214 115.700 0.309 0.000 2.524 740 S HA -0.068 4.134 4.470 -0.446 0.000 0.216 740 S C 1.734 176.427 174.600 0.155 0.000 0.987 740 S CA 0.024 58.336 58.200 0.186 0.000 0.909 740 S CB -0.968 62.320 63.200 0.145 0.000 0.781 740 S HN 0.610 nan 8.310 nan 0.000 0.521 741 W N 1.276 122.685 121.300 0.182 0.000 2.338 741 W HA -0.122 4.272 4.660 -0.444 0.000 0.304 741 W C 1.730 178.305 176.519 0.093 0.000 1.212 741 W CA 1.041 58.464 57.345 0.130 0.000 1.264 741 W CB -1.196 28.347 29.460 0.138 0.000 1.142 741 W HN 0.384 nan 8.180 nan 0.000 0.512 742 M N 2.690 121.864 119.600 -0.710 0.000 2.065 742 M HA 0.025 4.238 4.480 -0.446 0.000 0.259 742 M C 2.457 178.575 176.300 -0.303 0.000 1.069 742 M CA 2.981 57.816 55.300 -0.776 0.000 1.110 742 M CB -1.288 30.377 32.600 -1.557 0.000 1.328 742 M HN 0.032 nan 8.290 nan 0.000 0.405 743 G N -0.155 108.516 108.800 -0.216 0.000 2.421 743 G HA2 -0.182 3.510 3.960 -0.446 0.000 0.216 743 G HA3 -0.182 3.510 3.960 -0.446 0.000 0.216 743 G C 1.549 176.465 174.900 0.026 0.000 1.171 743 G CA 1.115 46.171 45.100 -0.072 0.000 0.775 743 G HN 0.494 nan 8.290 nan 0.000 0.543 744 L N -0.307 120.934 121.223 0.030 0.000 2.012 744 L HA -0.109 3.963 4.340 -0.446 0.000 0.210 744 L C 3.122 180.057 176.870 0.107 0.000 1.073 744 L CA 1.360 56.233 54.840 0.054 0.000 0.748 744 L CB -0.257 41.822 42.059 0.033 0.000 0.891 744 L HN 0.256 nan 8.230 nan 0.000 0.431 745 M N -1.615 118.051 119.600 0.109 0.000 2.200 745 M HA -0.145 4.067 4.480 -0.446 0.000 0.265 745 M C 2.261 178.637 176.300 0.127 0.000 1.066 745 M CA 1.052 56.428 55.300 0.127 0.000 1.127 745 M CB -0.168 32.545 32.600 0.190 0.000 1.379 745 M HN 0.059 nan 8.290 nan 0.000 0.420 746 V N 0.065 120.042 119.914 0.105 0.000 2.295 746 V HA -0.273 3.579 4.120 -0.446 0.000 0.246 746 V C 2.141 178.351 176.094 0.193 0.000 1.049 746 V CA 1.898 64.258 62.300 0.100 0.000 1.024 746 V CB -0.732 31.122 31.823 0.050 0.000 0.648 746 V HN 0.351 nan 8.190 nan 0.000 0.447 747 F N 1.370 121.390 119.950 0.115 0.000 2.102 747 F HA -0.176 4.082 4.527 -0.449 0.000 0.298 747 F C 2.300 178.318 175.800 0.364 0.000 1.105 747 F CA 1.528 59.684 58.000 0.259 0.000 1.239 747 F CB -0.597 38.525 39.000 0.203 0.000 0.991 747 F HN 0.078 nan 8.300 nan 0.000 0.474 748 A N 0.328 123.352 122.820 0.341 0.000 1.933 748 A HA -0.207 3.846 4.320 -0.446 0.000 0.218 748 A C 2.333 179.963 177.584 0.077 0.000 1.175 748 A CA 1.722 53.924 52.037 0.275 0.000 0.628 748 A CB -0.841 18.279 19.000 0.199 0.000 0.814 748 A HN 0.509 nan 8.150 nan 0.000 0.444 749 M N 0.130 119.754 119.600 0.040 0.000 2.132 749 M HA -0.088 4.125 4.480 -0.446 0.000 0.263 749 M C 2.090 178.317 176.300 -0.122 0.000 1.065 749 M CA 1.936 57.193 55.300 -0.071 0.000 1.122 749 M CB -1.363 31.152 32.600 -0.142 0.000 1.365 749 M HN 0.385 nan 8.290 nan 0.000 0.411 750 G N 0.095 108.875 108.800 -0.034 0.000 2.469 750 G HA2 -0.306 3.387 3.960 -0.446 0.000 0.219 750 G HA3 -0.306 3.387 3.960 -0.446 0.000 0.219 750 G C 1.471 176.332 174.900 -0.065 0.000 1.150 750 G CA 0.860 45.995 45.100 0.059 0.000 0.763 750 G HN 0.719 nan 8.290 nan 0.000 0.561 751 W N 1.479 122.390 121.300 -0.649 0.000 2.378 751 W HA -0.060 4.329 4.660 -0.451 0.000 0.313 751 W C 2.687 178.786 176.519 -0.701 0.000 1.197 751 W CA 1.185 57.809 57.345 -1.203 0.000 1.304 751 W CB -0.137 28.227 29.460 -1.827 0.000 1.148 751 W HN 0.166 nan 8.180 nan 0.000 0.494 752 R N 0.327 120.530 120.500 -0.495 0.000 2.103 752 R HA -0.175 3.897 4.340 -0.446 0.000 0.242 752 R C 2.410 178.370 176.300 -0.566 0.000 1.142 752 R CA 2.204 57.977 56.100 -0.545 0.000 0.960 752 R CB -0.845 29.280 30.300 -0.291 0.000 0.858 752 R HN 0.091 nan 8.270 nan 0.000 0.439 753 S N 0.664 116.157 115.700 -0.344 0.000 2.368 753 S HA -0.157 4.046 4.470 -0.446 0.000 0.225 753 S C 1.513 175.941 174.600 -0.286 0.000 1.030 753 S CA 1.281 59.338 58.200 -0.239 0.000 0.999 753 S CB -0.341 62.764 63.200 -0.158 0.000 0.844 753 S HN 0.315 nan 8.310 nan 0.000 0.459 754 F N 3.119 122.783 119.950 -0.478 0.000 2.075 754 F HA -0.157 4.106 4.527 -0.441 0.000 0.297 754 F C 2.682 178.111 175.800 -0.619 0.000 1.113 754 F CA 1.983 59.679 58.000 -0.507 0.000 1.218 754 F CB -1.254 37.423 39.000 -0.539 0.000 0.984 754 F HN 0.293 nan 8.300 nan 0.000 0.472 755 T N -2.133 111.697 114.554 -1.206 0.000 2.951 755 T HA -0.086 3.997 4.350 -0.446 0.000 0.268 755 T C 1.532 175.735 174.700 -0.827 0.000 1.073 755 T CA 1.682 63.039 62.100 -1.239 0.000 1.134 755 T CB -0.855 67.282 68.868 -1.220 0.000 0.884 755 T HN 0.497 nan 8.240 nan 0.000 0.479 756 N N 0.735 119.001 118.700 -0.723 0.000 2.432 756 N HA 0.166 4.639 4.740 -0.446 0.000 0.174 756 N C 1.046 176.329 175.510 -0.378 0.000 1.037 756 N CA 0.782 53.477 53.050 -0.590 0.000 0.892 756 N CB 0.704 38.641 38.487 -0.917 0.000 1.049 756 N HN 0.443 nan 8.380 nan 0.000 0.442 757 V N -2.462 117.256 119.914 -0.325 0.000 3.172 757 V HA 0.346 4.198 4.120 -0.446 0.000 0.343 757 V C 0.047 176.030 176.094 -0.185 0.000 1.429 757 V CA -0.648 61.543 62.300 -0.182 0.000 1.149 757 V CB -0.306 31.486 31.823 -0.052 0.000 1.106 757 V HN 0.167 nan 8.190 nan 0.000 0.526 758 N N 2.210 120.738 118.700 -0.286 0.000 2.707 758 N HA -0.293 4.180 4.740 -0.446 0.000 0.253 758 N C 0.649 176.097 175.510 -0.104 0.000 0.998 758 N CA 1.139 54.057 53.050 -0.220 0.000 0.751 758 N CB -1.344 37.046 38.487 -0.161 0.000 0.920 758 N HN 1.114 nan 8.380 nan 0.000 0.539 759 S N -4.877 110.760 115.700 -0.105 0.000 3.270 759 S HA -0.318 3.884 4.470 -0.446 0.000 0.293 759 S C 1.674 176.232 174.600 -0.070 0.000 1.278 759 S CA 1.824 59.973 58.200 -0.085 0.000 1.038 759 S CB -2.121 61.014 63.200 -0.108 0.000 1.218 759 S HN 1.033 nan 8.310 nan 0.000 0.659 760 R N -0.252 120.216 120.500 -0.054 0.000 2.115 760 R HA 0.460 4.532 4.340 -0.446 0.000 0.226 760 R C 0.911 177.212 176.300 0.001 0.000 1.100 760 R CA 1.810 57.897 56.100 -0.021 0.000 0.980 760 R CB -0.410 29.880 30.300 -0.017 0.000 0.875 760 R HN 0.634 nan 8.270 nan 0.000 0.445 761 M N -0.987 118.613 119.600 -0.000 0.000 2.667 761 M HA 0.516 4.729 4.480 -0.446 0.000 0.286 761 M C -1.226 175.067 176.300 -0.011 0.000 1.270 761 M CA -0.883 54.435 55.300 0.031 0.000 0.826 761 M CB 2.713 35.352 32.600 0.066 0.000 1.743 761 M HN -0.006 nan 8.290 nan 0.000 0.460 762 L N 1.603 122.813 121.223 -0.022 0.000 2.261 762 L HA 0.259 4.332 4.340 -0.446 0.000 0.289 762 L C -1.002 175.721 176.870 -0.245 0.000 1.059 762 L CA -0.260 54.431 54.840 -0.249 0.000 0.816 762 L CB 0.068 41.842 42.059 -0.476 0.000 1.191 762 L HN 0.587 nan 8.230 nan 0.000 0.431 763 Y N 3.668 123.770 120.300 -0.331 0.000 2.667 763 Y HA 0.119 4.401 4.550 -0.447 0.000 0.340 763 Y C 0.850 176.613 175.900 -0.229 0.000 1.303 763 Y CA -0.146 57.833 58.100 -0.203 0.000 1.769 763 Y CB -0.076 38.270 38.460 -0.189 0.000 1.804 763 Y HN 0.499 nan 8.280 nan 0.000 0.451 764 F N 2.151 122.019 119.950 -0.138 0.000 2.134 764 F HA -0.002 4.259 4.527 -0.443 0.000 0.299 764 F C 1.461 177.200 175.800 -0.102 0.000 1.097 764 F CA 1.293 59.203 58.000 -0.149 0.000 1.264 764 F CB -0.220 38.615 39.000 -0.275 0.000 1.001 764 F HN 0.391 nan 8.300 nan 0.000 0.479 765 A N -1.960 120.830 122.820 -0.050 0.000 2.610 765 A HA 0.505 4.558 4.320 -0.446 0.000 0.291 765 A C -2.130 175.196 177.584 -0.431 0.000 1.086 765 A CA -1.009 50.969 52.037 -0.098 0.000 0.677 765 A CB 0.247 19.238 19.000 -0.015 0.000 1.278 765 A HN -0.165 nan 8.150 nan 0.000 0.414 766 P HA -0.117 nan 4.420 nan 0.000 0.218 766 P C 0.402 177.575 177.300 -0.211 0.000 1.148 766 P CA 1.897 64.832 63.100 -0.275 0.000 0.822 766 P CB 0.069 31.782 31.700 0.020 0.000 0.784 767 D N -1.727 118.609 120.400 -0.106 0.000 2.368 767 D HA 0.095 4.467 4.640 -0.446 0.000 0.218 767 D C 0.071 176.380 176.300 0.014 0.000 1.112 767 D CA -0.117 53.870 54.000 -0.021 0.000 0.834 767 D CB -0.241 40.576 40.800 0.029 0.000 0.953 767 D HN 0.092 nan 8.370 nan 0.000 0.505 768 L N 0.976 122.163 121.223 -0.059 0.000 2.457 768 L HA 0.290 4.363 4.340 -0.446 0.000 0.259 768 L C -1.666 175.247 176.870 0.073 0.000 1.377 768 L CA -0.638 54.203 54.840 0.001 0.000 0.887 768 L CB 1.522 43.564 42.059 -0.029 0.000 1.085 768 L HN -0.208 nan 8.230 nan 0.000 0.509 769 V N 3.390 123.346 119.914 0.070 0.000 2.370 769 V HA 0.455 4.307 4.120 -0.446 0.000 0.283 769 V C -0.346 175.946 176.094 0.331 0.000 1.023 769 V CA -0.407 61.946 62.300 0.088 0.000 0.857 769 V CB 1.433 33.208 31.823 -0.079 0.000 0.985 769 V HN 0.307 nan 8.190 nan 0.000 0.443 770 F N 5.370 125.375 119.950 0.092 0.000 2.390 770 F HA 0.414 4.672 4.527 -0.448 0.000 0.361 770 F C 0.753 176.600 175.800 0.079 0.000 1.124 770 F CA -1.320 56.752 58.000 0.119 0.000 1.149 770 F CB 0.830 39.974 39.000 0.240 0.000 1.160 770 F HN 0.688 nan 8.300 nan 0.000 0.501 771 N N 1.899 120.696 118.700 0.162 0.000 2.405 771 N HA 0.093 4.565 4.740 -0.446 0.000 0.269 771 N C 0.748 176.354 175.510 0.161 0.000 1.249 771 N CA -0.425 52.708 53.050 0.138 0.000 0.974 771 N CB 0.378 38.929 38.487 0.108 0.000 1.204 771 N HN 0.474 nan 8.380 nan 0.000 0.565 772 E N -1.159 119.150 120.200 0.181 0.000 2.160 772 E HA -0.236 3.847 4.350 -0.446 0.000 0.195 772 E C 1.150 177.914 176.600 0.273 0.000 0.991 772 E CA 1.097 57.650 56.400 0.254 0.000 0.810 772 E CB -0.373 29.482 29.700 0.259 0.000 0.742 772 E HN 0.641 nan 8.360 nan 0.000 0.466 773 Y N 1.826 122.178 120.300 0.087 0.000 2.145 773 Y HA -0.187 4.095 4.550 -0.447 0.000 0.286 773 Y C 2.272 178.191 175.900 0.032 0.000 1.145 773 Y CA 1.668 59.805 58.100 0.061 0.000 1.148 773 Y CB -0.053 38.414 38.460 0.012 0.000 0.981 773 Y HN -0.135 nan 8.280 nan 0.000 0.507 774 R N -0.669 119.753 120.500 -0.131 0.000 2.092 774 R HA -0.146 3.927 4.340 -0.446 0.000 0.231 774 R C 2.333 178.381 176.300 -0.419 0.000 1.119 774 R CA 1.712 57.501 56.100 -0.518 0.000 0.970 774 R CB -0.339 29.397 30.300 -0.940 0.000 0.864 774 R HN 0.419 nan 8.270 nan 0.000 0.440 775 M N -0.906 118.684 119.600 -0.016 0.000 2.108 775 M HA -0.225 3.987 4.480 -0.446 0.000 0.261 775 M C 2.190 178.661 176.300 0.285 0.000 1.066 775 M CA 1.762 57.222 55.300 0.266 0.000 1.107 775 M CB -0.423 32.338 32.600 0.270 0.000 1.356 775 M HN 0.234 nan 8.290 nan 0.000 0.406 776 H N 0.250 119.410 119.070 0.151 0.000 2.333 776 H HA -0.099 4.189 4.556 -0.447 0.000 0.302 776 H C 1.980 177.269 175.328 -0.066 0.000 1.075 776 H CA 1.779 57.852 56.048 0.041 0.000 1.348 776 H CB 0.129 29.838 29.762 -0.089 0.000 1.393 776 H HN 0.016 nan 8.280 nan 0.000 0.509 777 K N 0.321 120.585 120.400 -0.227 0.000 2.147 777 K HA -0.107 3.946 4.320 -0.446 0.000 0.205 777 K C 2.310 178.897 176.600 -0.021 0.000 1.049 777 K CA 1.350 57.490 56.287 -0.246 0.000 0.936 777 K CB -0.341 31.935 32.500 -0.374 0.000 0.722 777 K HN 0.430 nan 8.250 nan 0.000 0.446 778 S N 0.068 115.784 115.700 0.026 0.000 2.507 778 S HA -0.089 4.113 4.470 -0.446 0.000 0.235 778 S C 0.502 175.320 174.600 0.363 0.000 0.988 778 S CA 0.655 58.998 58.200 0.239 0.000 0.944 778 S CB -0.406 62.959 63.200 0.275 0.000 0.762 778 S HN 0.390 nan 8.310 nan 0.000 0.526 779 R N -0.627 119.953 120.500 0.133 0.000 3.875 779 R HA -0.129 3.944 4.340 -0.446 0.000 0.321 779 R C -0.262 176.094 176.300 0.094 0.000 1.196 779 R CA 1.440 57.597 56.100 0.095 0.000 0.868 779 R CB -2.401 27.961 30.300 0.103 0.000 1.333 779 R HN 0.538 nan 8.270 nan 0.000 0.522 780 M N -0.894 118.690 119.600 -0.025 0.000 2.876 780 M HA 0.121 4.334 4.480 -0.446 0.000 0.367 780 M C 0.711 177.011 176.300 -0.000 0.000 1.242 780 M CA -0.197 54.975 55.300 -0.213 0.000 0.889 780 M CB 0.339 32.679 32.600 -0.432 0.000 1.353 780 M HN 0.144 nan 8.290 nan 0.000 0.511 781 Y N 1.851 122.151 120.300 -0.001 0.000 2.128 781 Y HA -0.311 3.972 4.550 -0.446 0.000 0.284 781 Y C 2.612 178.541 175.900 0.050 0.000 1.154 781 Y CA 2.683 60.817 58.100 0.058 0.000 1.149 781 Y CB 0.085 38.602 38.460 0.094 0.000 0.976 781 Y HN 0.464 nan 8.280 nan 0.000 0.505 782 S N -0.327 115.471 115.700 0.163 0.000 2.370 782 S HA -0.291 3.911 4.470 -0.446 0.000 0.226 782 S C 1.762 176.347 174.600 -0.025 0.000 1.033 782 S CA 1.524 59.773 58.200 0.082 0.000 1.011 782 S CB -0.705 62.566 63.200 0.117 0.000 0.852 782 S HN 0.563 nan 8.310 nan 0.000 0.457 783 Q N 0.718 120.495 119.800 -0.039 0.000 2.084 783 Q HA 0.024 4.096 4.340 -0.446 0.000 0.202 783 Q C 2.550 178.506 176.000 -0.074 0.000 0.978 783 Q CA 1.779 57.546 55.803 -0.060 0.000 0.844 783 Q CB -1.122 27.556 28.738 -0.100 0.000 0.898 783 Q HN 0.682 nan 8.270 nan 0.000 0.426 784 C N -0.686 118.556 119.300 -0.096 0.000 2.413 784 C HA -0.100 4.092 4.460 -0.446 0.000 0.276 784 C C 2.606 177.507 174.990 -0.148 0.000 1.248 784 C CA 0.550 59.512 59.018 -0.093 0.000 1.742 784 C CB -0.852 26.860 27.740 -0.047 0.000 2.017 784 C HN 0.348 nan 8.230 nan 0.000 0.481 785 V N 0.805 120.572 119.914 -0.246 0.000 2.343 785 V HA -0.233 3.619 4.120 -0.446 0.000 0.247 785 V C 2.575 178.640 176.094 -0.048 0.000 1.051 785 V CA 1.924 64.113 62.300 -0.184 0.000 1.036 785 V CB -0.632 31.060 31.823 -0.219 0.000 0.654 785 V HN 0.519 nan 8.190 nan 0.000 0.451 786 R N -0.677 119.798 120.500 -0.042 0.000 2.081 786 R HA -0.114 3.958 4.340 -0.446 0.000 0.235 786 R C 2.332 178.643 176.300 0.018 0.000 1.131 786 R CA 1.640 57.737 56.100 -0.006 0.000 0.960 786 R CB -0.370 29.916 30.300 -0.023 0.000 0.856 786 R HN 0.441 nan 8.270 nan 0.000 0.436 787 M N -0.293 119.294 119.600 -0.022 0.000 2.159 787 M HA -0.150 4.062 4.480 -0.446 0.000 0.263 787 M C 2.413 178.683 176.300 -0.051 0.000 1.063 787 M CA 1.486 56.764 55.300 -0.036 0.000 1.110 787 M CB -0.233 32.321 32.600 -0.076 0.000 1.374 787 M HN 0.091 nan 8.290 nan 0.000 0.411 788 R N -0.763 119.702 120.500 -0.057 0.000 2.092 788 R HA -0.177 3.895 4.340 -0.446 0.000 0.231 788 R C 2.099 178.351 176.300 -0.080 0.000 1.119 788 R CA 1.599 57.656 56.100 -0.073 0.000 0.970 788 R CB -0.230 30.032 30.300 -0.064 0.000 0.864 788 R HN 0.405 nan 8.270 nan 0.000 0.440 789 H N 0.102 119.110 119.070 -0.102 0.000 2.319 789 H HA -0.176 4.104 4.556 -0.460 0.000 0.299 789 H C 1.930 177.142 175.328 -0.194 0.000 1.092 789 H CA 2.023 58.011 56.048 -0.101 0.000 1.302 789 H CB -0.128 29.643 29.762 0.016 0.000 1.373 789 H HN 0.169 nan 8.280 nan 0.000 0.497 790 L N -0.099 121.136 121.223 0.021 0.000 2.013 790 L HA -0.228 3.845 4.340 -0.446 0.000 0.212 790 L C 2.595 179.302 176.870 -0.271 0.000 1.073 790 L CA 2.327 57.103 54.840 -0.107 0.000 0.753 790 L CB -1.415 40.634 42.059 -0.017 0.000 0.890 790 L HN 0.369 nan 8.230 nan 0.000 0.432 791 S N -1.208 114.414 115.700 -0.129 0.000 2.370 791 S HA -0.290 3.912 4.470 -0.446 0.000 0.226 791 S C 1.963 176.426 174.600 -0.228 0.000 1.033 791 S CA 1.791 59.984 58.200 -0.011 0.000 1.011 791 S CB -0.326 62.847 63.200 -0.045 0.000 0.852 791 S HN 0.730 nan 8.310 nan 0.000 0.457 792 Q N 0.169 119.644 119.800 -0.541 0.000 2.170 792 Q HA -0.073 3.999 4.340 -0.446 0.000 0.203 792 Q C 2.213 177.416 176.000 -1.329 0.000 0.976 792 Q CA 1.281 56.457 55.803 -1.046 0.000 0.858 792 Q CB -0.153 27.669 28.738 -1.528 0.000 0.907 792 Q HN 0.610 nan 8.270 nan 0.000 0.433 793 E N 0.165 119.794 120.200 -0.951 0.000 2.160 793 E HA -0.171 3.911 4.350 -0.446 0.000 0.195 793 E C 1.675 177.986 176.600 -0.481 0.000 0.991 793 E CA 0.891 56.977 56.400 -0.524 0.000 0.810 793 E CB -0.114 29.378 29.700 -0.347 0.000 0.742 793 E HN 0.368 nan 8.360 nan 0.000 0.466 794 F N 0.669 120.308 119.950 -0.519 0.000 2.171 794 F HA -0.088 4.176 4.527 -0.439 0.000 0.300 794 F C 2.506 177.703 175.800 -1.005 0.000 1.090 794 F CA 1.298 58.892 58.000 -0.676 0.000 1.293 794 F CB -0.834 37.650 39.000 -0.861 0.000 1.013 794 F HN 0.060 nan 8.300 nan 0.000 0.486 795 G N -0.919 107.329 108.800 -0.920 0.000 2.395 795 G HA2 -0.178 3.514 3.960 -0.446 0.000 0.214 795 G HA3 -0.178 3.514 3.960 -0.446 0.000 0.214 795 G C 1.398 176.244 174.900 -0.090 0.000 1.177 795 G CA 0.395 45.216 45.100 -0.465 0.000 0.794 795 G HN 0.228 nan 8.290 nan 0.000 0.532 796 W N 0.989 122.204 121.300 -0.141 0.000 2.338 796 W HA 0.082 4.748 4.660 0.011 0.000 0.304 796 W C 2.317 178.796 176.519 -0.066 0.000 1.212 796 W CA 0.427 57.719 57.345 -0.089 0.000 1.264 796 W CB -1.053 28.340 29.460 -0.112 0.000 1.142 796 W HN 0.141 nan 8.180 nan 0.000 0.512 797 L N 0.009 121.307 121.223 0.127 0.000 2.599 797 L HA 0.027 4.099 4.340 -0.446 0.000 0.230 797 L C 0.820 177.737 176.870 0.079 0.000 1.141 797 L CA 0.354 55.244 54.840 0.084 0.000 0.877 797 L CB -0.874 41.212 42.059 0.046 0.000 1.009 797 L HN -0.010 nan 8.230 nan 0.000 0.447 798 Q N 0.983 120.820 119.800 0.062 0.000 2.435 798 Q HA -0.204 3.868 4.340 -0.446 0.000 0.312 798 Q C -0.264 175.824 176.000 0.146 0.000 1.333 798 Q CA 0.160 56.023 55.803 0.100 0.000 0.883 798 Q CB -1.040 27.767 28.738 0.115 0.000 1.170 798 Q HN 0.314 nan 8.270 nan 0.000 0.443 799 I N 1.438 122.108 120.570 0.167 0.000 2.683 799 I HA -0.025 3.878 4.170 -0.446 0.000 0.286 799 I C 1.630 177.957 176.117 0.350 0.000 1.175 799 I CA 0.949 62.414 61.300 0.275 0.000 1.429 799 I CB -0.044 38.227 38.000 0.451 0.000 1.371 799 I HN 0.256 nan 8.210 nan 0.000 0.569 800 T N 4.565 119.273 114.554 0.256 0.000 2.882 800 T HA 0.269 4.351 4.350 -0.446 0.000 0.287 800 T C -1.725 173.100 174.700 0.209 0.000 1.014 800 T CA -1.571 60.683 62.100 0.256 0.000 1.049 800 T CB 1.293 70.265 68.868 0.174 0.000 1.001 800 T HN 0.329 nan 8.240 nan 0.000 0.525 801 P HA -0.101 nan 4.420 nan 0.000 0.216 801 P C 1.435 178.774 177.300 0.065 0.000 1.150 801 P CA 1.095 64.286 63.100 0.152 0.000 0.843 801 P CB 0.044 31.899 31.700 0.259 0.000 0.787 802 Q N -0.470 119.387 119.800 0.096 0.000 2.123 802 Q HA -0.105 3.967 4.340 -0.446 0.000 0.199 802 Q C 2.084 178.135 176.000 0.084 0.000 0.966 802 Q CA 1.300 57.153 55.803 0.085 0.000 0.845 802 Q CB -0.735 28.061 28.738 0.097 0.000 0.907 802 Q HN 0.389 nan 8.270 nan 0.000 0.439 803 E N -0.258 120.001 120.200 0.098 0.000 2.077 803 E HA -0.185 3.897 4.350 -0.446 0.000 0.193 803 E C 1.586 178.246 176.600 0.100 0.000 0.989 803 E CA 0.999 57.468 56.400 0.116 0.000 0.800 803 E CB -0.222 29.564 29.700 0.143 0.000 0.746 803 E HN 0.320 nan 8.360 nan 0.000 0.452 804 F N 1.580 121.424 119.950 -0.176 0.000 2.095 804 F HA -0.207 4.052 4.527 -0.447 0.000 0.298 804 F C 1.845 177.578 175.800 -0.113 0.000 1.104 804 F CA 1.368 59.173 58.000 -0.325 0.000 1.232 804 F CB -0.256 37.921 39.000 -1.372 0.000 0.987 804 F HN -0.084 nan 8.300 nan 0.000 0.475 805 L N -0.612 120.400 121.223 -0.352 0.000 2.017 805 L HA -0.277 3.795 4.340 -0.446 0.000 0.208 805 L C 2.869 179.678 176.870 -0.102 0.000 1.073 805 L CA 1.540 56.194 54.840 -0.310 0.000 0.745 805 L CB -1.048 40.966 42.059 -0.075 0.000 0.894 805 L HN 0.446 nan 8.230 nan 0.000 0.432 806 C N 0.011 119.341 119.300 0.049 0.000 2.446 806 C HA -0.137 4.056 4.460 -0.446 0.000 0.277 806 C C 2.892 177.981 174.990 0.165 0.000 1.275 806 C CA 0.585 59.740 59.018 0.228 0.000 1.727 806 C CB -0.462 27.455 27.740 0.295 0.000 2.010 806 C HN 0.440 nan 8.230 nan 0.000 0.486 807 M N 0.373 120.006 119.600 0.054 0.000 2.086 807 M HA -0.169 4.044 4.480 -0.446 0.000 0.261 807 M C 2.326 178.501 176.300 -0.208 0.000 1.067 807 M CA 2.145 57.417 55.300 -0.046 0.000 1.116 807 M CB -0.540 32.076 32.600 0.028 0.000 1.348 807 M HN 0.382 nan 8.290 nan 0.000 0.407 808 K N 0.477 120.747 120.400 -0.217 0.000 2.057 808 K HA -0.148 3.905 4.320 -0.446 0.000 0.207 808 K C 1.938 178.534 176.600 -0.007 0.000 1.049 808 K CA 1.543 57.697 56.287 -0.221 0.000 0.931 808 K CB -0.134 32.120 32.500 -0.411 0.000 0.714 808 K HN 0.282 nan 8.250 nan 0.000 0.440 809 A N 1.126 124.040 122.820 0.155 0.000 1.883 809 A HA -0.174 3.879 4.320 -0.446 0.000 0.217 809 A C 2.041 179.640 177.584 0.025 0.000 1.186 809 A CA 1.458 53.636 52.037 0.235 0.000 0.624 809 A CB -0.721 18.513 19.000 0.391 0.000 0.822 809 A HN 0.378 nan 8.150 nan 0.000 0.444 810 L N -0.202 121.109 121.223 0.147 0.000 2.127 810 L HA -0.102 3.971 4.340 -0.446 0.000 0.211 810 L C 2.232 179.125 176.870 0.038 0.000 1.089 810 L CA 1.454 56.398 54.840 0.174 0.000 0.757 810 L CB -0.521 41.672 42.059 0.225 0.000 0.899 810 L HN 0.425 nan 8.230 nan 0.000 0.434 811 L N -1.441 119.737 121.223 -0.074 0.000 2.191 811 L HA -0.213 3.860 4.340 -0.446 0.000 0.212 811 L C 2.336 179.155 176.870 -0.086 0.000 1.103 811 L CA 0.631 55.410 54.840 -0.102 0.000 0.769 811 L CB -0.530 41.416 42.059 -0.187 0.000 0.908 811 L HN 0.340 nan 8.230 nan 0.000 0.438 812 L N -0.859 120.238 121.223 -0.211 0.000 2.201 812 L HA -0.122 3.950 4.340 -0.446 0.000 0.212 812 L C 1.109 177.776 176.870 -0.338 0.000 1.105 812 L CA 1.701 56.328 54.840 -0.355 0.000 0.775 812 L CB -0.218 41.422 42.059 -0.699 0.000 0.913 812 L HN 0.044 nan 8.230 nan 0.000 0.440 813 F N -1.500 118.518 119.950 0.112 0.000 2.850 813 F HA 0.342 4.602 4.527 -0.446 0.000 0.306 813 F C 1.490 177.436 175.800 0.244 0.000 1.162 813 F CA -0.254 57.868 58.000 0.204 0.000 1.327 813 F CB -0.459 38.461 39.000 -0.134 0.000 0.953 813 F HN -0.081 nan 8.300 nan 0.000 0.507 814 S N 0.451 116.294 115.700 0.237 0.000 2.650 814 S HA 0.389 4.591 4.470 -0.446 0.000 0.240 814 S C 0.063 174.674 174.600 0.019 0.000 1.007 814 S CA -0.096 58.160 58.200 0.094 0.000 0.984 814 S CB 0.314 63.511 63.200 -0.004 0.000 0.910 814 S HN 0.313 nan 8.310 nan 0.000 0.509 815 I N 2.176 122.797 120.570 0.085 0.000 2.611 815 I HA 0.519 4.422 4.170 -0.446 0.000 0.287 815 I C -1.737 174.393 176.117 0.021 0.000 1.184 815 I CA -0.974 60.327 61.300 0.002 0.000 1.054 815 I CB 1.208 39.209 38.000 0.003 0.000 1.257 815 I HN 0.176 nan 8.210 nan 0.000 0.435 816 I N 4.418 124.922 120.570 -0.109 0.000 3.095 816 I HA 0.737 4.640 4.170 -0.446 0.000 0.310 816 I C -2.815 173.165 176.117 -0.228 0.000 1.196 816 I CA -2.715 58.490 61.300 -0.159 0.000 0.985 816 I CB 1.950 39.743 38.000 -0.345 0.000 1.250 816 I HN 0.216 nan 8.210 nan 0.000 0.446 817 P HA 0.059 nan 4.420 nan 0.000 0.265 817 P C 0.959 178.166 177.300 -0.155 0.000 1.193 817 P CA -0.164 62.819 63.100 -0.196 0.000 0.765 817 P CB 0.890 32.526 31.700 -0.107 0.000 0.823 818 V N 2.318 122.148 119.914 -0.140 0.000 2.392 818 V HA -0.212 3.641 4.120 -0.446 0.000 0.249 818 V C 1.213 177.258 176.094 -0.082 0.000 1.059 818 V CA 1.979 64.219 62.300 -0.101 0.000 1.051 818 V CB -0.837 30.934 31.823 -0.086 0.000 0.658 818 V HN 0.564 nan 8.190 nan 0.000 0.455 819 D N 0.247 120.599 120.400 -0.081 0.000 2.323 819 D HA 0.319 4.691 4.640 -0.446 0.000 0.239 819 D C 1.051 177.307 176.300 -0.073 0.000 1.129 819 D CA 1.033 54.993 54.000 -0.067 0.000 0.865 819 D CB -0.273 40.491 40.800 -0.060 0.000 0.913 819 D HN 0.510 nan 8.370 nan 0.000 0.517 820 G N 0.029 108.774 108.800 -0.091 0.000 2.860 820 G HA2 -0.246 3.446 3.960 -0.446 0.000 0.553 820 G HA3 -0.246 3.446 3.960 -0.446 0.000 0.553 820 G C -0.296 174.537 174.900 -0.112 0.000 1.439 820 G CA -0.721 44.316 45.100 -0.105 0.000 0.879 820 G HN 0.242 nan 8.290 nan 0.000 0.545 821 L N -0.199 120.943 121.223 -0.134 0.000 2.472 821 L HA 0.452 4.524 4.340 -0.446 0.000 0.256 821 L C 2.241 179.039 176.870 -0.119 0.000 1.111 821 L CA -0.382 54.383 54.840 -0.125 0.000 0.800 821 L CB 0.642 42.607 42.059 -0.156 0.000 1.286 821 L HN 0.644 nan 8.230 nan 0.000 0.479 822 K N -0.235 120.073 120.400 -0.153 0.000 2.026 822 K HA -0.101 3.951 4.320 -0.446 0.000 0.208 822 K C 0.772 177.256 176.600 -0.193 0.000 1.048 822 K CA 1.295 57.443 56.287 -0.232 0.000 0.929 822 K CB -0.373 31.841 32.500 -0.476 0.000 0.713 822 K HN 0.605 nan 8.250 nan 0.000 0.439 823 N N 0.420 119.033 118.700 -0.145 0.000 2.851 823 N HA 0.110 4.582 4.740 -0.446 0.000 0.248 823 N C 0.378 175.871 175.510 -0.029 0.000 1.221 823 N CA -0.062 52.894 53.050 -0.157 0.000 0.847 823 N CB 1.352 39.649 38.487 -0.316 0.000 1.150 823 N HN 0.081 nan 8.380 nan 0.000 0.507 824 Q N 1.033 120.827 119.800 -0.011 0.000 2.124 824 Q HA -0.093 3.979 4.340 -0.446 0.000 0.202 824 Q C 1.401 177.502 176.000 0.168 0.000 0.977 824 Q CA 1.724 57.570 55.803 0.071 0.000 0.850 824 Q CB 0.238 28.989 28.738 0.022 0.000 0.901 824 Q HN 0.292 nan 8.270 nan 0.000 0.429 825 K N -0.707 119.770 120.400 0.128 0.000 2.063 825 K HA -0.110 3.943 4.320 -0.446 0.000 0.208 825 K C 1.957 178.757 176.600 0.332 0.000 1.048 825 K CA 1.321 57.727 56.287 0.198 0.000 0.928 825 K CB -0.708 31.904 32.500 0.187 0.000 0.713 825 K HN 0.372 nan 8.250 nan 0.000 0.442 826 F N -0.270 119.706 119.950 0.043 0.000 2.186 826 F HA 0.104 4.363 4.527 -0.446 0.000 0.299 826 F C 2.013 177.811 175.800 -0.002 0.000 1.090 826 F CA -0.105 57.901 58.000 0.011 0.000 1.307 826 F CB -1.137 37.873 39.000 0.015 0.000 1.019 826 F HN 0.132 nan 8.300 nan 0.000 0.489 827 F N 1.387 121.415 119.950 0.129 0.000 2.102 827 F HA -0.223 4.036 4.527 -0.447 0.000 0.298 827 F C 2.135 177.915 175.800 -0.034 0.000 1.105 827 F CA 1.792 59.800 58.000 0.014 0.000 1.239 827 F CB -0.431 38.593 39.000 0.039 0.000 0.991 827 F HN -0.145 nan 8.300 nan 0.000 0.474 828 D N 0.749 121.228 120.400 0.131 0.000 2.117 828 D HA -0.164 4.209 4.640 -0.446 0.000 0.197 828 D C 2.464 178.690 176.300 -0.124 0.000 0.987 828 D CA 1.816 55.826 54.000 0.016 0.000 0.829 828 D CB -0.741 40.126 40.800 0.112 0.000 0.961 828 D HN 0.608 nan 8.370 nan 0.000 0.460 829 E N 0.865 121.011 120.200 -0.091 0.000 2.077 829 E HA -0.133 3.950 4.350 -0.446 0.000 0.193 829 E C 2.015 178.491 176.600 -0.205 0.000 0.989 829 E CA 0.837 57.161 56.400 -0.127 0.000 0.800 829 E CB -0.900 28.729 29.700 -0.119 0.000 0.746 829 E HN 0.148 nan 8.360 nan 0.000 0.452 830 L N 0.636 121.677 121.223 -0.303 0.000 1.994 830 L HA -0.071 4.001 4.340 -0.446 0.000 0.208 830 L C 2.654 179.258 176.870 -0.443 0.000 1.071 830 L CA 2.673 57.274 54.840 -0.398 0.000 0.745 830 L CB -0.560 41.129 42.059 -0.616 0.000 0.892 830 L HN 0.417 nan 8.230 nan 0.000 0.431 831 R N -0.811 119.279 120.500 -0.684 0.000 2.091 831 R HA -0.244 3.828 4.340 -0.446 0.000 0.238 831 R C 2.412 178.631 176.300 -0.134 0.000 1.136 831 R CA 2.217 58.040 56.100 -0.460 0.000 0.959 831 R CB -0.455 29.508 30.300 -0.562 0.000 0.856 831 R HN 0.488 nan 8.270 nan 0.000 0.437 832 M N 0.628 120.144 119.600 -0.141 0.000 2.106 832 M HA -0.222 3.990 4.480 -0.446 0.000 0.259 832 M C 1.221 177.482 176.300 -0.064 0.000 1.068 832 M CA 2.263 57.525 55.300 -0.063 0.000 1.100 832 M CB -0.188 32.369 32.600 -0.072 0.000 1.351 832 M HN 0.294 nan 8.290 nan 0.000 0.404 833 N N -1.395 117.240 118.700 -0.109 0.000 2.270 833 N HA -0.142 4.330 4.740 -0.446 0.000 0.181 833 N C 1.282 176.627 175.510 -0.275 0.000 1.016 833 N CA 1.199 54.133 53.050 -0.193 0.000 0.870 833 N CB -0.118 38.230 38.487 -0.232 0.000 0.979 833 N HN 0.384 nan 8.380 nan 0.000 0.431 834 Y N 1.028 121.230 120.300 -0.164 0.000 2.314 834 Y HA 0.028 4.310 4.550 -0.447 0.000 0.293 834 Y C 1.958 177.863 175.900 0.008 0.000 1.129 834 Y CA 0.620 58.683 58.100 -0.062 0.000 1.201 834 Y CB -0.081 38.453 38.460 0.123 0.000 0.999 834 Y HN 0.054 nan 8.280 nan 0.000 0.541 835 I N -0.660 120.014 120.570 0.174 0.000 2.226 835 I HA -0.344 3.559 4.170 -0.446 0.000 0.245 835 I C 2.373 178.551 176.117 0.101 0.000 1.100 835 I CA 1.212 62.644 61.300 0.220 0.000 1.374 835 I CB -0.406 37.760 38.000 0.276 0.000 1.057 835 I HN -0.055 nan 8.210 nan 0.000 0.413 836 K N 0.088 120.472 120.400 -0.027 0.000 2.063 836 K HA -0.163 3.889 4.320 -0.446 0.000 0.208 836 K C 1.944 178.457 176.600 -0.145 0.000 1.048 836 K CA 1.242 57.468 56.287 -0.102 0.000 0.928 836 K CB -0.568 31.840 32.500 -0.152 0.000 0.713 836 K HN 0.430 nan 8.250 nan 0.000 0.442 837 E N 0.179 120.216 120.200 -0.272 0.000 2.150 837 E HA -0.089 3.993 4.350 -0.446 0.000 0.193 837 E C 2.043 178.599 176.600 -0.073 0.000 0.985 837 E CA 0.805 56.995 56.400 -0.351 0.000 0.814 837 E CB -0.314 28.779 29.700 -1.011 0.000 0.752 837 E HN 0.213 nan 8.360 nan 0.000 0.466 838 L N 1.617 122.863 121.223 0.038 0.000 2.044 838 L HA -0.133 3.940 4.340 -0.446 0.000 0.205 838 L C 1.897 178.858 176.870 0.152 0.000 1.075 838 L CA 1.866 56.791 54.840 0.142 0.000 0.747 838 L CB -0.542 41.637 42.059 0.199 0.000 0.903 838 L HN -0.078 nan 8.230 nan 0.000 0.435 839 D N -0.395 120.083 120.400 0.130 0.000 2.133 839 D HA -0.277 4.095 4.640 -0.446 0.000 0.195 839 D C 2.362 178.671 176.300 0.016 0.000 0.997 839 D CA 1.726 55.751 54.000 0.042 0.000 0.840 839 D CB -0.051 40.682 40.800 -0.112 0.000 0.947 839 D HN 0.485 nan 8.370 nan 0.000 0.452 840 R N 0.148 120.643 120.500 -0.008 0.000 2.092 840 R HA -0.023 4.050 4.340 -0.446 0.000 0.231 840 R C 2.334 178.652 176.300 0.029 0.000 1.119 840 R CA 1.190 57.284 56.100 -0.010 0.000 0.970 840 R CB -0.646 29.629 30.300 -0.042 0.000 0.864 840 R HN 0.224 nan 8.270 nan 0.000 0.440 841 I N 0.988 121.593 120.570 0.059 0.000 2.315 841 I HA -0.216 3.687 4.170 -0.446 0.000 0.248 841 I C 2.229 178.398 176.117 0.086 0.000 1.117 841 I CA 1.203 62.554 61.300 0.085 0.000 1.404 841 I CB -0.100 37.970 38.000 0.117 0.000 1.071 841 I HN 0.193 nan 8.210 nan 0.000 0.419 842 I N 0.339 120.966 120.570 0.095 0.000 2.252 842 I HA -0.184 3.718 4.170 -0.446 0.000 0.245 842 I C 1.579 177.737 176.117 0.068 0.000 1.102 842 I CA 0.591 61.950 61.300 0.098 0.000 1.385 842 I CB -0.323 37.759 38.000 0.137 0.000 1.064 842 I HN 0.155 nan 8.210 nan 0.000 0.414 847 K N 0.007 120.419 120.400 0.019 0.000 2.026 847 K HA -0.064 3.988 4.320 -0.446 0.000 0.208 847 K C 0.932 177.539 176.600 0.012 0.000 1.048 847 K CA 1.214 57.509 56.287 0.014 0.000 0.929 847 K CB -0.361 32.146 32.500 0.012 0.000 0.713 847 K HN 0.416 nan 8.250 nan 0.000 0.439 848 N N 1.294 120.003 118.700 0.015 0.000 2.438 848 N HA 0.043 4.515 4.740 -0.446 0.000 0.267 848 N C -2.138 173.381 175.510 0.015 0.000 1.222 848 N CA -1.846 51.212 53.050 0.014 0.000 0.930 848 N CB 1.309 39.806 38.487 0.016 0.000 1.083 848 N HN -0.075 nan 8.380 nan 0.000 0.476 849 P HA -0.046 nan 4.420 nan 0.000 0.220 849 P C 0.785 178.094 177.300 0.016 0.000 1.148 849 P CA 1.146 64.251 63.100 0.008 0.000 0.803 849 P CB 0.214 31.913 31.700 -0.001 0.000 0.782 850 T N -0.764 113.799 114.554 0.015 0.000 2.867 850 T HA -0.119 3.963 4.350 -0.446 0.000 0.268 850 T C 1.954 176.672 174.700 0.030 0.000 1.057 850 T CA 1.800 63.910 62.100 0.017 0.000 1.136 850 T CB -0.783 68.090 68.868 0.009 0.000 0.874 850 T HN 0.280 nan 8.240 nan 0.000 0.466 851 S N 0.916 116.636 115.700 0.034 0.000 2.387 851 S HA -0.100 4.103 4.470 -0.446 0.000 0.226 851 S C 2.333 176.973 174.600 0.067 0.000 1.026 851 S CA 0.759 58.987 58.200 0.047 0.000 0.972 851 S CB -1.148 62.077 63.200 0.042 0.000 0.814 851 S HN 0.581 nan 8.310 nan 0.000 0.477 852 C N 1.783 121.119 119.300 0.060 0.000 2.429 852 C HA 0.039 4.231 4.460 -0.446 0.000 0.277 852 C C 3.277 178.335 174.990 0.114 0.000 1.262 852 C CA 1.025 60.089 59.018 0.076 0.000 1.733 852 C CB -1.583 26.182 27.740 0.040 0.000 2.010 852 C HN 0.638 nan 8.230 nan 0.000 0.483 853 S N 0.125 115.880 115.700 0.092 0.000 2.368 853 S HA -0.106 4.097 4.470 -0.446 0.000 0.224 853 S C 2.505 177.215 174.600 0.183 0.000 1.029 853 S CA 1.772 60.048 58.200 0.126 0.000 0.988 853 S CB -0.408 62.832 63.200 0.067 0.000 0.838 853 S HN 0.758 nan 8.310 nan 0.000 0.462 854 R N 1.530 122.105 120.500 0.124 0.000 2.096 854 R HA 0.052 4.125 4.340 -0.446 0.000 0.235 854 R C 2.096 178.512 176.300 0.192 0.000 1.127 854 R CA 1.982 58.163 56.100 0.135 0.000 0.968 854 R CB -1.091 29.255 30.300 0.076 0.000 0.861 854 R HN 0.301 nan 8.270 nan 0.000 0.440 855 R N -0.455 120.144 120.500 0.165 0.000 2.066 855 R HA 0.024 4.096 4.340 -0.446 0.000 0.232 855 R C 1.976 178.375 176.300 0.166 0.000 1.131 855 R CA 1.803 57.993 56.100 0.150 0.000 0.955 855 R CB -1.112 29.268 30.300 0.133 0.000 0.851 855 R HN 0.498 nan 8.270 nan 0.000 0.432 856 F N -0.048 119.940 119.950 0.064 0.000 2.161 856 F HA -0.213 4.048 4.527 -0.443 0.000 0.300 856 F C 1.961 177.789 175.800 0.046 0.000 1.089 856 F CA 1.818 59.833 58.000 0.025 0.000 1.282 856 F CB -0.619 38.394 39.000 0.021 0.000 1.010 856 F HN 0.191 nan 8.300 nan 0.000 0.485 857 Y N 0.898 121.254 120.300 0.093 0.000 2.145 857 Y HA -0.286 3.992 4.550 -0.454 0.000 0.286 857 Y C 2.536 178.395 175.900 -0.068 0.000 1.145 857 Y CA 2.214 60.341 58.100 0.046 0.000 1.148 857 Y CB -0.586 37.927 38.460 0.090 0.000 0.981 857 Y HN 0.156 nan 8.280 nan 0.000 0.507 858 Q N 0.005 119.818 119.800 0.021 0.000 2.061 858 Q HA -0.206 3.866 4.340 -0.446 0.000 0.204 858 Q C 2.310 178.213 176.000 -0.162 0.000 0.984 858 Q CA 2.131 57.891 55.803 -0.071 0.000 0.846 858 Q CB -0.258 28.506 28.738 0.043 0.000 0.902 858 Q HN 0.526 nan 8.270 nan 0.000 0.421 859 L N 0.299 121.422 121.223 -0.167 0.000 2.093 859 L HA -0.144 3.928 4.340 -0.446 0.000 0.208 859 L C 2.688 179.360 176.870 -0.331 0.000 1.085 859 L CA 1.577 56.301 54.840 -0.193 0.000 0.755 859 L CB -1.021 40.943 42.059 -0.158 0.000 0.904 859 L HN 0.451 nan 8.230 nan 0.000 0.435 860 T N -3.256 110.958 114.554 -0.567 0.000 2.821 860 T HA -0.127 3.955 4.350 -0.446 0.000 0.267 860 T C 1.941 176.534 174.700 -0.179 0.000 1.046 860 T CA 0.508 62.205 62.100 -0.672 0.000 1.139 860 T CB -0.124 68.029 68.868 -1.191 0.000 0.871 860 T HN 0.080 nan 8.240 nan 0.000 0.454 861 K N 0.836 121.088 120.400 -0.246 0.000 2.063 861 K HA 0.036 4.088 4.320 -0.446 0.000 0.208 861 K C 2.251 178.794 176.600 -0.095 0.000 1.048 861 K CA 0.919 57.058 56.287 -0.247 0.000 0.928 861 K CB -0.837 31.363 32.500 -0.500 0.000 0.713 861 K HN 0.326 nan 8.250 nan 0.000 0.442 862 L N 1.403 122.565 121.223 -0.101 0.000 2.017 862 L HA -0.121 3.952 4.340 -0.446 0.000 0.208 862 L C 2.236 179.115 176.870 0.016 0.000 1.073 862 L CA 1.326 56.146 54.840 -0.034 0.000 0.745 862 L CB -0.549 41.485 42.059 -0.041 0.000 0.894 862 L HN 0.073 nan 8.230 nan 0.000 0.432 863 L N -0.524 120.686 121.223 -0.022 0.000 2.013 863 L HA -0.305 3.768 4.340 -0.446 0.000 0.212 863 L C 2.291 179.206 176.870 0.074 0.000 1.073 863 L CA 1.698 56.519 54.840 -0.031 0.000 0.753 863 L CB -0.885 41.164 42.059 -0.016 0.000 0.890 863 L HN 0.315 nan 8.230 nan 0.000 0.432 864 D N -0.572 119.935 120.400 0.178 0.000 2.149 864 D HA -0.172 4.201 4.640 -0.446 0.000 0.198 864 D C 2.367 178.813 176.300 0.242 0.000 0.990 864 D CA 1.661 55.845 54.000 0.307 0.000 0.839 864 D CB -0.158 40.869 40.800 0.378 0.000 0.948 864 D HN 0.384 nan 8.370 nan 0.000 0.460 865 S N -0.274 115.504 115.700 0.130 0.000 2.474 865 S HA -0.085 4.117 4.470 -0.446 0.000 0.235 865 S C 2.100 176.760 174.600 0.100 0.000 0.997 865 S CA 0.535 58.794 58.200 0.098 0.000 0.949 865 S CB -0.375 62.861 63.200 0.060 0.000 0.766 865 S HN 0.083 nan 8.310 nan 0.000 0.517 866 V N 1.824 121.798 119.914 0.100 0.000 2.407 866 V HA -0.152 3.701 4.120 -0.446 0.000 0.248 866 V C 2.977 179.105 176.094 0.057 0.000 1.055 866 V CA 1.795 64.146 62.300 0.084 0.000 1.049 866 V CB -0.761 31.099 31.823 0.061 0.000 0.662 866 V HN 0.499 nan 8.190 nan 0.000 0.455 867 Q N -0.517 119.331 119.800 0.079 0.000 2.046 867 Q HA -0.105 3.968 4.340 -0.446 0.000 0.200 867 Q C 0.321 176.384 176.000 0.105 0.000 0.975 867 Q CA 1.704 57.542 55.803 0.059 0.000 0.836 867 Q CB -1.915 26.806 28.738 -0.029 0.000 0.896 867 Q HN 0.525 nan 8.270 nan 0.000 0.428 868 P HA -0.092 nan 4.420 nan 0.000 0.217 868 P C 1.446 178.782 177.300 0.060 0.000 1.150 868 P CA 1.020 64.187 63.100 0.111 0.000 0.832 868 P CB -0.158 31.597 31.700 0.091 0.000 0.787 869 I N -0.453 120.141 120.570 0.040 0.000 2.179 869 I HA -0.249 3.653 4.170 -0.446 0.000 0.242 869 I C 2.372 178.467 176.117 -0.037 0.000 1.088 869 I CA 1.573 62.877 61.300 0.006 0.000 1.357 869 I CB -0.981 37.023 38.000 0.008 0.000 1.051 869 I HN -0.090 nan 8.210 nan 0.000 0.409 870 A N 0.661 123.438 122.820 -0.072 0.000 1.940 870 A HA -0.250 3.802 4.320 -0.446 0.000 0.219 870 A C 2.458 179.944 177.584 -0.164 0.000 1.176 870 A CA 1.745 53.644 52.037 -0.231 0.000 0.631 870 A CB -0.679 18.172 19.000 -0.249 0.000 0.814 870 A HN 0.343 nan 8.150 nan 0.000 0.446 871 R N -0.300 120.226 120.500 0.043 0.000 2.081 871 R HA -0.141 3.932 4.340 -0.446 0.000 0.235 871 R C 2.064 178.449 176.300 0.140 0.000 1.131 871 R CA 1.665 57.862 56.100 0.160 0.000 0.960 871 R CB -0.249 30.130 30.300 0.131 0.000 0.856 871 R HN 0.694 nan 8.270 nan 0.000 0.436 872 E N 0.279 120.533 120.200 0.089 0.000 2.077 872 E HA -0.199 3.883 4.350 -0.446 0.000 0.193 872 E C 2.075 178.759 176.600 0.140 0.000 0.989 872 E CA 1.226 57.692 56.400 0.110 0.000 0.800 872 E CB -0.054 29.690 29.700 0.073 0.000 0.746 872 E HN 0.363 nan 8.360 nan 0.000 0.452 873 L N -0.205 121.046 121.223 0.048 0.000 2.093 873 L HA -0.178 3.894 4.340 -0.446 0.000 0.208 873 L C 2.276 179.240 176.870 0.156 0.000 1.085 873 L CA 1.136 56.005 54.840 0.049 0.000 0.755 873 L CB -0.471 41.519 42.059 -0.116 0.000 0.904 873 L HN 0.202 nan 8.230 nan 0.000 0.435 874 Y N -0.232 120.123 120.300 0.092 0.000 2.165 874 Y HA -0.361 3.922 4.550 -0.445 0.000 0.286 874 Y C 2.933 178.955 175.900 0.204 0.000 1.155 874 Y CA 1.103 59.267 58.100 0.108 0.000 1.164 874 Y CB -0.049 38.415 38.460 0.007 0.000 0.978 874 Y HN 0.186 nan 8.280 nan 0.000 0.513 875 Q N 0.224 120.230 119.800 0.344 0.000 2.061 875 Q HA -0.237 3.836 4.340 -0.446 0.000 0.204 875 Q C 1.992 178.220 176.000 0.380 0.000 0.984 875 Q CA 1.936 57.929 55.803 0.317 0.000 0.846 875 Q CB -0.805 28.075 28.738 0.236 0.000 0.902 875 Q HN 0.507 nan 8.270 nan 0.000 0.421 876 F N -0.186 119.898 119.950 0.223 0.000 2.095 876 F HA -0.209 4.052 4.527 -0.443 0.000 0.298 876 F C 2.349 178.306 175.800 0.262 0.000 1.104 876 F CA 2.041 60.169 58.000 0.212 0.000 1.232 876 F CB -0.676 38.427 39.000 0.172 0.000 0.987 876 F HN 0.147 nan 8.300 nan 0.000 0.475 877 T N -0.411 114.438 114.554 0.492 0.000 2.857 877 T HA -0.190 3.893 4.350 -0.446 0.000 0.266 877 T C 1.781 176.677 174.700 0.327 0.000 1.048 877 T CA 1.328 63.710 62.100 0.470 0.000 1.139 877 T CB -0.664 68.548 68.868 0.575 0.000 0.874 877 T HN 0.339 nan 8.240 nan 0.000 0.455 878 F N 2.348 122.408 119.950 0.183 0.000 2.069 878 F HA -0.094 4.165 4.527 -0.446 0.000 0.298 878 F C 1.983 177.788 175.800 0.009 0.000 1.113 878 F CA 1.894 59.940 58.000 0.076 0.000 1.214 878 F CB -0.563 38.490 39.000 0.088 0.000 0.978 878 F HN 0.127 nan 8.300 nan 0.000 0.474 879 D N 0.554 120.909 120.400 -0.075 0.000 2.123 879 D HA -0.196 4.177 4.640 -0.446 0.000 0.196 879 D C 2.263 178.426 176.300 -0.229 0.000 0.992 879 D CA 1.528 55.397 54.000 -0.218 0.000 0.833 879 D CB -0.755 39.998 40.800 -0.077 0.000 0.954 879 D HN 0.337 nan 8.370 nan 0.000 0.455 880 L N 0.640 121.763 121.223 -0.167 0.000 2.083 880 L HA -0.095 3.977 4.340 -0.446 0.000 0.209 880 L C 2.097 178.976 176.870 0.017 0.000 1.083 880 L CA 1.184 56.009 54.840 -0.026 0.000 0.752 880 L CB -0.726 41.389 42.059 0.093 0.000 0.899 880 L HN 0.005 nan 8.230 nan 0.000 0.433 881 L N -0.572 120.519 121.223 -0.220 0.000 2.012 881 L HA -0.200 3.873 4.340 -0.446 0.000 0.210 881 L C 2.355 179.024 176.870 -0.335 0.000 1.073 881 L CA 1.790 56.275 54.840 -0.591 0.000 0.748 881 L CB -0.732 40.892 42.059 -0.725 0.000 0.891 881 L HN 0.225 nan 8.230 nan 0.000 0.431 882 I N 0.507 120.848 120.570 -0.382 0.000 2.335 882 I HA -0.266 3.637 4.170 -0.446 0.000 0.251 882 I C 2.108 178.191 176.117 -0.057 0.000 1.129 882 I CA 1.846 62.969 61.300 -0.294 0.000 1.402 882 I CB -1.295 36.444 38.000 -0.436 0.000 1.069 882 I HN 0.575 nan 8.210 nan 0.000 0.424 883 K N 0.240 120.631 120.400 -0.015 0.000 2.399 883 K HA 0.153 4.206 4.320 -0.446 0.000 0.204 883 K C 1.607 178.285 176.600 0.129 0.000 1.023 883 K CA 0.461 56.795 56.287 0.078 0.000 1.127 883 K CB 0.045 32.529 32.500 -0.026 0.000 0.856 883 K HN 0.130 nan 8.250 nan 0.000 0.514 884 S N 1.800 117.627 115.700 0.212 0.000 2.382 884 S HA -0.250 3.952 4.470 -0.446 0.000 0.228 884 S C 2.090 176.826 174.600 0.225 0.000 1.027 884 S CA 1.185 59.536 58.200 0.251 0.000 0.991 884 S CB -0.891 62.520 63.200 0.352 0.000 0.823 884 S HN 0.677 nan 8.310 nan 0.000 0.469 885 H N 1.499 120.599 119.070 0.049 0.000 2.457 885 H HA 0.062 4.350 4.556 -0.446 0.000 0.297 885 H C 1.841 177.191 175.328 0.037 0.000 1.092 885 H CA 1.453 57.524 56.048 0.038 0.000 1.309 885 H CB -0.750 29.021 29.762 0.014 0.000 1.382 885 H HN 0.377 nan 8.280 nan 0.000 0.535 886 M N 1.179 120.501 119.600 -0.463 0.000 2.288 886 M HA -0.000 4.212 4.480 -0.446 0.000 0.266 886 M C 1.980 178.225 176.300 -0.092 0.000 1.072 886 M CA 1.019 56.119 55.300 -0.332 0.000 1.132 886 M CB -0.232 32.138 32.600 -0.384 0.000 1.386 886 M HN 0.336 nan 8.290 nan 0.000 0.432 887 V N -3.635 116.280 119.914 0.002 0.000 3.483 887 V HA 0.283 4.136 4.120 -0.446 0.000 0.301 887 V C 0.632 176.799 176.094 0.122 0.000 1.389 887 V CA -0.055 62.311 62.300 0.110 0.000 1.101 887 V CB -0.329 31.646 31.823 0.253 0.000 0.971 887 V HN 0.455 nan 8.190 nan 0.000 0.434 888 S N -0.699 115.047 115.700 0.077 0.000 3.698 888 S HA -0.136 4.067 4.470 -0.446 0.000 0.338 888 S C 0.193 174.813 174.600 0.033 0.000 1.089 888 S CA 0.735 58.970 58.200 0.059 0.000 0.991 888 S CB -2.062 61.166 63.200 0.045 0.000 0.909 888 S HN 0.723 nan 8.310 nan 0.000 0.485 889 V N 2.220 122.164 119.914 0.050 0.000 2.383 889 V HA 0.311 4.164 4.120 -0.446 0.000 0.275 889 V C 0.287 176.395 176.094 0.023 0.000 1.036 889 V CA -0.736 61.542 62.300 -0.037 0.000 0.889 889 V CB 1.461 33.238 31.823 -0.078 0.000 0.985 889 V HN 0.295 nan 8.190 nan 0.000 0.459 890 D N 4.441 124.801 120.400 -0.065 0.000 2.264 890 D HA 0.395 4.768 4.640 -0.446 0.000 0.250 890 D C -0.666 175.563 176.300 -0.118 0.000 1.113 890 D CA 0.147 54.144 54.000 -0.005 0.000 0.871 890 D CB 1.407 42.197 40.800 -0.017 0.000 1.167 890 D HN 0.271 nan 8.370 nan 0.000 0.447 891 F N 2.369 122.322 119.950 0.005 0.000 2.426 891 F HA 0.309 4.568 4.527 -0.446 0.000 0.348 891 F C -1.689 174.110 175.800 -0.001 0.000 1.124 891 F CA -1.893 56.111 58.000 0.007 0.000 1.008 891 F CB 1.431 40.443 39.000 0.020 0.000 1.139 891 F HN 0.048 nan 8.300 nan 0.000 0.452 892 P HA 0.063 nan 4.420 nan 0.000 0.274 892 P C 0.918 178.263 177.300 0.075 0.000 1.260 892 P CA -0.298 62.844 63.100 0.071 0.000 0.793 892 P CB 0.748 32.462 31.700 0.022 0.000 1.048 893 E N 0.142 120.364 120.200 0.036 0.000 2.045 893 E HA -0.262 3.821 4.350 -0.446 0.000 0.212 893 E C 1.642 178.248 176.600 0.009 0.000 1.039 893 E CA 1.859 58.271 56.400 0.021 0.000 0.860 893 E CB -0.305 29.399 29.700 0.006 0.000 0.776 893 E HN 0.322 nan 8.360 nan 0.000 0.467 894 M N -0.434 119.157 119.600 -0.016 0.000 2.159 894 M HA -0.165 4.047 4.480 -0.446 0.000 0.263 894 M C 2.455 178.720 176.300 -0.058 0.000 1.063 894 M CA 1.065 56.338 55.300 -0.046 0.000 1.110 894 M CB -0.151 32.400 32.600 -0.081 0.000 1.374 894 M HN 0.302 nan 8.290 nan 0.000 0.411 895 M N -0.122 119.456 119.600 -0.038 0.000 2.086 895 M HA -0.123 4.089 4.480 -0.446 0.000 0.261 895 M C 2.497 178.854 176.300 0.094 0.000 1.067 895 M CA 1.756 57.053 55.300 -0.004 0.000 1.116 895 M CB -1.107 31.547 32.600 0.090 0.000 1.348 895 M HN 0.330 nan 8.290 nan 0.000 0.407 896 A N -0.299 122.581 122.820 0.100 0.000 1.933 896 A HA -0.203 3.850 4.320 -0.446 0.000 0.218 896 A C 2.085 179.668 177.584 -0.002 0.000 1.175 896 A CA 1.970 54.016 52.037 0.014 0.000 0.628 896 A CB -0.701 18.311 19.000 0.020 0.000 0.814 896 A HN 0.597 nan 8.150 nan 0.000 0.444 897 E N -0.268 119.939 120.200 0.011 0.000 2.046 897 E HA -0.109 3.973 4.350 -0.446 0.000 0.190 897 E C 1.866 178.489 176.600 0.038 0.000 0.982 897 E CA 0.951 57.360 56.400 0.014 0.000 0.800 897 E CB -0.203 29.500 29.700 0.003 0.000 0.756 897 E HN 0.631 nan 8.360 nan 0.000 0.449 898 I N 0.950 121.542 120.570 0.036 0.000 2.208 898 I HA -0.298 3.605 4.170 -0.446 0.000 0.245 898 I C 2.268 178.493 176.117 0.180 0.000 1.097 898 I CA 1.125 62.477 61.300 0.087 0.000 1.363 898 I CB -0.163 37.852 38.000 0.025 0.000 1.051 898 I HN 0.225 nan 8.210 nan 0.000 0.413 899 I N 0.163 120.850 120.570 0.195 0.000 2.546 899 I HA -0.209 3.693 4.170 -0.446 0.000 0.255 899 I C 2.459 178.708 176.117 0.221 0.000 1.163 899 I CA 1.357 62.815 61.300 0.264 0.000 1.457 899 I CB -0.218 37.936 38.000 0.258 0.000 1.092 899 I HN 0.301 nan 8.210 nan 0.000 0.434 900 S N -0.821 114.959 115.700 0.133 0.000 2.486 900 S HA 0.074 4.277 4.470 -0.446 0.000 0.220 900 S C 1.621 176.285 174.600 0.107 0.000 1.011 900 S CA 0.162 58.442 58.200 0.133 0.000 0.921 900 S CB 0.034 63.263 63.200 0.049 0.000 0.785 900 S HN 0.191 nan 8.310 nan 0.000 0.517 901 V N 0.906 120.871 119.914 0.085 0.000 2.806 901 V HA 0.123 3.976 4.120 -0.446 0.000 0.239 901 V C 2.544 178.683 176.094 0.076 0.000 1.113 901 V CA 0.619 62.958 62.300 0.065 0.000 1.137 901 V CB -0.267 31.586 31.823 0.049 0.000 0.865 901 V HN 0.313 nan 8.190 nan 0.000 0.482 902 Q N -0.076 119.790 119.800 0.111 0.000 2.200 902 Q HA 0.097 4.169 4.340 -0.446 0.000 0.197 902 Q C 2.363 178.423 176.000 0.099 0.000 0.953 902 Q CA 1.012 56.922 55.803 0.178 0.000 0.851 902 Q CB -0.492 28.378 28.738 0.220 0.000 0.938 902 Q HN 0.466 nan 8.270 nan 0.000 0.488 903 V N 2.439 122.380 119.914 0.045 0.000 2.332 903 V HA -0.192 3.660 4.120 -0.446 0.000 0.248 903 V C -0.769 175.177 176.094 -0.247 0.000 1.055 903 V CA 2.002 64.205 62.300 -0.161 0.000 1.038 903 V CB -1.718 30.098 31.823 -0.011 0.000 0.651 903 V HN 0.215 nan 8.190 nan 0.000 0.450 904 P HA -0.136 nan 4.420 nan 0.000 0.220 904 P C 1.490 178.647 177.300 -0.238 0.000 1.148 904 P CA 1.273 64.171 63.100 -0.336 0.000 0.803 904 P CB -0.077 31.471 31.700 -0.255 0.000 0.782 905 K N -0.663 119.634 120.400 -0.171 0.000 2.147 905 K HA -0.070 3.982 4.320 -0.446 0.000 0.205 905 K C 2.017 178.466 176.600 -0.253 0.000 1.049 905 K CA 1.103 57.281 56.287 -0.180 0.000 0.936 905 K CB -0.513 31.900 32.500 -0.144 0.000 0.722 905 K HN 0.209 nan 8.250 nan 0.000 0.446 906 I N 1.091 121.479 120.570 -0.304 0.000 2.202 906 I HA -0.262 3.641 4.170 -0.446 0.000 0.242 906 I C 2.141 178.129 176.117 -0.215 0.000 1.091 906 I CA 1.186 62.303 61.300 -0.305 0.000 1.368 906 I CB -0.270 37.490 38.000 -0.401 0.000 1.058 906 I HN 0.090 nan 8.210 nan 0.000 0.410 907 L N 0.476 121.559 121.223 -0.234 0.000 2.201 907 L HA -0.147 3.926 4.340 -0.446 0.000 0.212 907 L C 2.455 179.231 176.870 -0.157 0.000 1.105 907 L CA 1.433 56.158 54.840 -0.192 0.000 0.775 907 L CB -0.589 41.292 42.059 -0.296 0.000 0.913 907 L HN 0.370 nan 8.230 nan 0.000 0.440 908 S N -1.094 114.507 115.700 -0.166 0.000 2.575 908 S HA 0.189 4.391 4.470 -0.446 0.000 0.215 908 S C 1.512 176.052 174.600 -0.099 0.000 0.966 908 S CA 0.310 58.438 58.200 -0.121 0.000 0.911 908 S CB 0.516 63.645 63.200 -0.118 0.000 0.780 908 S HN 0.520 nan 8.310 nan 0.000 0.514 909 G N 1.638 110.371 108.800 -0.112 0.000 2.159 909 G HA2 -0.309 3.384 3.960 -0.446 0.000 0.256 909 G HA3 -0.309 3.384 3.960 -0.446 0.000 0.256 909 G C 0.750 175.582 174.900 -0.113 0.000 0.977 909 G CA 0.534 45.576 45.100 -0.096 0.000 0.652 909 G HN 0.552 nan 8.290 nan 0.000 0.531 910 K N -0.839 119.479 120.400 -0.138 0.000 2.217 910 K HA 0.272 4.325 4.320 -0.446 0.000 0.202 910 K C 0.814 177.291 176.600 -0.205 0.000 1.051 910 K CA 1.180 57.380 56.287 -0.145 0.000 0.952 910 K CB 0.367 32.788 32.500 -0.132 0.000 0.736 910 K HN 0.326 nan 8.250 nan 0.000 0.453 911 V N 1.759 121.503 119.914 -0.282 0.000 2.540 911 V HA 0.280 4.132 4.120 -0.446 0.000 0.302 911 V C -0.654 175.270 176.094 -0.283 0.000 1.035 911 V CA -0.873 61.190 62.300 -0.395 0.000 0.873 911 V CB 1.771 33.129 31.823 -0.776 0.000 0.992 911 V HN 0.059 nan 8.190 nan 0.000 0.428 912 K N 4.615 124.880 120.400 -0.225 0.000 2.469 912 K HA 0.571 4.623 4.320 -0.446 0.000 0.254 912 K C -2.918 173.578 176.600 -0.174 0.000 0.939 912 K CA -1.929 54.267 56.287 -0.152 0.000 0.812 912 K CB 2.748 35.196 32.500 -0.087 0.000 1.301 912 K HN 0.323 nan 8.250 nan 0.000 0.433 913 P HA 0.081 nan 4.420 nan 0.000 0.269 913 P C -0.610 176.463 177.300 -0.379 0.000 1.215 913 P CA 0.004 62.873 63.100 -0.385 0.000 0.780 913 P CB 0.406 31.652 31.700 -0.757 0.000 0.898 914 I N 2.770 123.148 120.570 -0.319 0.000 2.291 914 I HA 0.182 4.085 4.170 -0.446 0.000 0.290 914 I C -0.053 175.862 176.117 -0.337 0.000 1.050 914 I CA -0.423 60.735 61.300 -0.237 0.000 1.245 914 I CB -0.118 37.798 38.000 -0.141 0.000 1.405 914 I HN 0.263 nan 8.210 nan 0.000 0.478 915 Y N 5.132 125.361 120.300 -0.118 0.000 2.320 915 Y HA 0.256 4.538 4.550 -0.447 0.000 0.324 915 Y C 0.739 176.529 175.900 -0.183 0.000 1.190 915 Y CA -0.283 57.766 58.100 -0.084 0.000 1.215 915 Y CB 0.809 39.272 38.460 0.005 0.000 1.221 915 Y HN 0.410 nan 8.280 nan 0.000 0.486 916 F N -0.157 119.854 119.950 0.102 0.000 2.128 916 F HA -0.065 4.195 4.527 -0.444 0.000 0.295 916 F C 0.763 176.406 175.800 -0.261 0.000 1.100 916 F CA 1.181 59.097 58.000 -0.140 0.000 1.260 916 F CB -0.206 38.604 39.000 -0.316 0.000 1.009 916 F HN 0.507 nan 8.300 nan 0.000 0.476 917 H N -2.068 117.159 119.070 0.261 0.000 2.616 917 H HA 0.399 4.691 4.556 -0.440 0.000 0.353 917 H C -0.138 175.218 175.328 0.047 0.000 1.170 917 H CA -0.964 55.166 56.048 0.135 0.000 1.212 917 H CB 0.830 30.635 29.762 0.072 0.000 1.653 917 H HN -0.264 nan 8.280 nan 0.000 0.537 918 T N 2.920 117.556 114.554 0.136 0.000 2.897 918 T HA 0.184 4.267 4.350 -0.446 0.000 0.294 918 T C 0.031 174.685 174.700 -0.078 0.000 1.004 918 T CA -0.872 61.237 62.100 0.016 0.000 1.106 918 T CB 0.718 69.607 68.868 0.035 0.000 0.949 918 T HN 0.377 nan 8.240 nan 0.000 0.520 919 Q N 0.000 119.681 119.800 -0.198 0.000 2.315 919 Q HA 0.000 4.072 4.340 -0.446 0.000 0.214 919 Q CA 0.000 55.654 55.803 -0.249 0.000 1.022 919 Q CB 0.000 28.426 28.738 -0.521 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481