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 1fzd_1_F DATA FIRST_RESID 651 DATA SEQUENCE GGWLLIQQRM DGSLNFNRTW QDYKRGFGSL NDEGEGEFWL GNDYLHLLTQ DATA SEQUENCE RGSVLRVELE DWAGNEAYAE YHFRVGSEAE GYALQVSSYE GTAGDALIEG DATA SEQUENCE SVEEGAEYTS HNNMQFSTFD RDADQWEENc AEVYGGGWWY NNcQAANLNG DATA SEQUENCE IYYPGGSYDP RNNSPYEIEN GVVWVSFRGA DYSLRAVRMK IRPLVTQ 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 651 G HA2 0.000 nan 3.960 nan 0.000 0.244 651 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 651 G C 0.000 174.746 174.900 -0.257 0.000 0.946 651 G CA 0.000 44.964 45.100 -0.226 0.000 0.502 652 G N -1.222 107.367 108.800 -0.351 0.000 2.631 652 G HA2 0.220 4.180 3.960 0.000 0.000 0.504 652 G HA3 0.220 4.180 3.960 0.000 0.000 0.504 652 G C -0.909 173.636 174.900 -0.591 0.000 1.306 652 G CA -0.240 44.699 45.100 -0.267 0.000 0.897 652 G HN 0.975 nan 8.290 nan 0.000 0.520 653 W N -1.372 119.894 121.300 -0.056 0.000 3.137 653 W HA 0.660 5.320 4.660 0.000 0.000 0.324 653 W C -0.362 176.124 176.519 -0.055 0.000 1.253 653 W CA -0.992 56.319 57.345 -0.058 0.000 1.183 653 W CB 1.479 30.902 29.460 -0.063 0.000 1.424 653 W HN 0.427 nan 8.180 nan 0.000 0.566 654 L N 3.548 124.895 121.223 0.207 0.000 2.287 654 L HA 0.397 4.737 4.340 0.000 0.000 0.287 654 L C 0.068 176.992 176.870 0.090 0.000 1.022 654 L CA -0.983 53.910 54.840 0.088 0.000 0.814 654 L CB 0.460 42.528 42.059 0.015 0.000 1.217 654 L HN 0.200 nan 8.230 nan 0.000 0.420 655 L N 4.718 125.991 121.223 0.083 0.000 2.456 655 L HA 0.120 4.460 4.340 0.000 0.000 0.272 655 L C 0.992 177.961 176.870 0.165 0.000 1.189 655 L CA 0.679 55.600 54.840 0.135 0.000 0.846 655 L CB 1.256 43.437 42.059 0.203 0.000 1.111 655 L HN 0.779 nan 8.230 nan 0.000 0.475 656 I N -0.988 119.586 120.570 0.008 0.000 4.526 656 I HA 0.274 4.444 4.170 0.000 0.000 0.330 656 I C 0.199 175.834 176.117 -0.804 0.000 1.323 656 I CA 0.013 61.118 61.300 -0.326 0.000 1.218 656 I CB 1.023 38.818 38.000 -0.342 0.000 1.233 656 I HN 0.559 nan 8.210 nan 0.000 0.430 657 Q N 2.033 121.540 119.800 -0.489 0.000 2.438 657 Q HA 0.429 4.769 4.340 0.000 0.000 0.272 657 Q C -2.030 173.977 176.000 0.012 0.000 0.994 657 Q CA -0.298 55.264 55.803 -0.402 0.000 0.887 657 Q CB 2.966 31.742 28.738 0.065 0.000 1.432 657 Q HN 0.508 nan 8.270 nan 0.000 0.392 658 Q N 2.513 122.418 119.800 0.174 0.000 2.426 658 Q HA 0.585 4.925 4.340 0.000 0.000 0.278 658 Q C -1.605 174.524 176.000 0.216 0.000 1.007 658 Q CA -0.624 55.320 55.803 0.235 0.000 0.850 658 Q CB 1.735 30.661 28.738 0.313 0.000 1.427 658 Q HN 0.593 nan 8.270 nan 0.000 0.391 659 R N 3.049 123.616 120.500 0.111 0.000 2.725 659 R HA 0.545 4.885 4.340 0.000 0.000 0.277 659 R C -0.116 176.209 176.300 0.041 0.000 0.987 659 R CA -0.409 55.725 56.100 0.056 0.000 0.901 659 R CB 1.705 32.004 30.300 -0.001 0.000 1.207 659 R HN 1.005 nan 8.270 nan 0.000 0.463 660 M N -1.596 117.980 119.600 -0.041 0.000 2.309 660 M HA 0.245 4.725 4.480 0.000 0.000 0.438 660 M C -0.730 175.472 176.300 -0.163 0.000 1.004 660 M CA 0.088 55.362 55.300 -0.044 0.000 1.024 660 M CB 0.675 33.262 32.600 -0.022 0.000 2.095 660 M HN 0.422 nan 8.290 nan 0.000 0.701 661 D N -0.635 119.465 120.400 -0.500 0.000 2.656 661 D HA 0.198 4.838 4.640 0.000 0.000 0.384 661 D C 0.989 176.778 176.300 -0.851 0.000 1.347 661 D CA 0.586 54.254 54.000 -0.552 0.000 0.970 661 D CB -0.410 40.296 40.800 -0.156 0.000 1.549 661 D HN 0.508 nan 8.370 nan 0.000 0.401 662 G N 0.814 108.914 108.800 -1.166 0.000 2.153 662 G HA2 -0.342 3.618 3.960 0.000 0.000 0.252 662 G HA3 -0.342 3.618 3.960 0.000 0.000 0.252 662 G C 1.122 175.934 174.900 -0.146 0.000 0.994 662 G CA 1.063 45.842 45.100 -0.535 0.000 0.698 662 G HN 1.010 nan 8.290 nan 0.000 0.521 663 S N -1.470 114.168 115.700 -0.103 0.000 2.489 663 S HA 0.413 4.883 4.470 0.000 0.000 0.228 663 S C 1.008 175.642 174.600 0.057 0.000 0.995 663 S CA 0.636 58.833 58.200 -0.004 0.000 0.934 663 S CB 0.548 63.749 63.200 0.001 0.000 0.771 663 S HN 0.767 nan 8.310 nan 0.000 0.522 664 L N 1.832 123.131 121.223 0.126 0.000 2.342 664 L HA 0.546 4.886 4.340 0.000 0.000 0.271 664 L C -0.938 176.073 176.870 0.236 0.000 1.008 664 L CA -0.912 54.036 54.840 0.179 0.000 0.818 664 L CB 1.877 44.106 42.059 0.284 0.000 1.296 664 L HN 0.125 nan 8.230 nan 0.000 0.427 665 N N 2.079 120.849 118.700 0.116 0.000 2.444 665 N HA 0.171 4.911 4.740 0.000 0.000 0.271 665 N C -0.292 175.264 175.510 0.077 0.000 1.069 665 N CA 0.164 53.277 53.050 0.105 0.000 0.965 665 N CB 0.622 39.104 38.487 -0.008 0.000 1.092 665 N HN 0.403 nan 8.380 nan 0.000 0.476 666 F N 0.975 120.963 119.950 0.062 0.000 2.678 666 F HA 0.294 4.821 4.527 0.000 0.000 0.305 666 F C 1.036 176.931 175.800 0.159 0.000 1.090 666 F CA -0.407 57.674 58.000 0.135 0.000 1.272 666 F CB -0.044 39.123 39.000 0.277 0.000 1.060 666 F HN 0.465 nan 8.300 nan 0.000 0.576 667 N N 2.401 121.252 118.700 0.252 0.000 2.819 667 N HA 0.031 4.771 4.740 0.000 0.000 0.284 667 N C -0.379 175.311 175.510 0.301 0.000 1.196 667 N CA 0.231 53.455 53.050 0.291 0.000 1.114 667 N CB -0.191 38.414 38.487 0.197 0.000 1.437 667 N HN 0.049 nan 8.380 nan 0.000 0.518 668 R N -0.267 120.415 120.500 0.304 0.000 2.892 668 R HA 0.398 4.738 4.340 0.000 0.000 0.265 668 R C 0.500 176.906 176.300 0.177 0.000 1.025 668 R CA -0.683 55.499 56.100 0.137 0.000 0.982 668 R CB -0.026 29.979 30.300 -0.491 0.000 1.185 668 R HN 0.346 nan 8.270 nan 0.000 0.484 669 T N -2.399 112.162 114.554 0.012 0.000 2.680 669 T HA -0.043 4.307 4.350 0.000 0.000 0.314 669 T C 1.191 175.977 174.700 0.143 0.000 1.045 669 T CA -0.572 61.441 62.100 -0.146 0.000 1.025 669 T CB 0.871 69.726 68.868 -0.022 0.000 1.000 669 T HN 0.696 nan 8.240 nan 0.000 0.535 670 W N 0.950 122.227 121.300 -0.038 0.000 2.354 670 W HA -0.180 4.480 4.660 0.000 0.000 0.315 670 W C 2.209 178.819 176.519 0.151 0.000 1.206 670 W CA 1.676 59.088 57.345 0.112 0.000 1.290 670 W CB -0.464 29.033 29.460 0.062 0.000 1.152 670 W HN 0.815 nan 8.180 nan 0.000 0.489 671 Q N 0.188 120.137 119.800 0.248 0.000 2.045 671 Q HA -0.273 4.067 4.340 0.000 0.000 0.206 671 Q C 1.749 177.788 176.000 0.065 0.000 0.991 671 Q CA 2.442 58.328 55.803 0.138 0.000 0.851 671 Q CB -0.504 28.318 28.738 0.139 0.000 0.911 671 Q HN 0.185 nan 8.270 nan 0.000 0.418 672 D N -0.821 119.608 120.400 0.049 0.000 2.123 672 D HA -0.167 4.474 4.640 0.000 0.000 0.196 672 D C 1.521 177.893 176.300 0.120 0.000 0.992 672 D CA 1.202 55.212 54.000 0.017 0.000 0.833 672 D CB -0.207 40.461 40.800 -0.219 0.000 0.954 672 D HN 0.298 nan 8.370 nan 0.000 0.455 673 Y N 0.438 120.784 120.300 0.075 0.000 2.395 673 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 673 Y C 2.260 178.105 175.900 -0.090 0.000 1.123 673 Y CA 0.770 58.893 58.100 0.038 0.000 1.227 673 Y CB 0.064 38.414 38.460 -0.184 0.000 1.012 673 Y HN -0.143 nan 8.280 nan 0.000 0.552 674 K N 0.443 120.776 120.400 -0.111 0.000 2.025 674 K HA -0.156 4.164 4.320 0.000 0.000 0.207 674 K C 1.990 178.565 176.600 -0.041 0.000 1.049 674 K CA 1.496 57.668 56.287 -0.191 0.000 0.933 674 K CB 0.030 32.441 32.500 -0.148 0.000 0.714 674 K HN 0.224 nan 8.250 nan 0.000 0.438 675 R N -0.570 119.951 120.500 0.035 0.000 2.100 675 R HA 0.136 4.476 4.340 0.000 0.000 0.220 675 R C 0.536 176.887 176.300 0.085 0.000 1.091 675 R CA 0.611 56.746 56.100 0.058 0.000 0.986 675 R CB 0.200 30.541 30.300 0.069 0.000 0.888 675 R HN 0.362 nan 8.270 nan 0.000 0.444 676 G N 0.646 109.535 108.800 0.149 0.000 2.539 676 G HA2 0.049 4.009 3.960 0.000 0.000 0.686 676 G HA3 0.049 4.009 3.960 0.000 0.000 0.686 676 G C -0.846 174.167 174.900 0.189 0.000 1.258 676 G CA -0.682 44.475 45.100 0.094 0.000 0.846 676 G HN 0.238 nan 8.290 nan 0.000 0.647 677 F N -1.184 118.778 119.950 0.020 0.000 2.713 677 F HA 0.920 5.447 4.527 0.000 0.000 0.311 677 F C 0.680 176.496 175.800 0.027 0.000 1.141 677 F CA -0.256 57.723 58.000 -0.036 0.000 0.939 677 F CB 1.207 40.102 39.000 -0.176 0.000 1.325 677 F HN 2.479 nan 8.300 nan 0.000 0.453 678 G N 0.876 109.818 108.800 0.237 0.000 2.610 678 G HA2 0.509 4.469 3.960 0.000 0.000 0.304 678 G HA3 0.509 4.469 3.960 0.000 0.000 0.304 678 G C -0.873 174.107 174.900 0.134 0.000 1.309 678 G CA -0.244 44.971 45.100 0.191 0.000 0.906 678 G HN 2.677 nan 8.290 nan 0.000 0.521 679 S N -1.671 114.078 115.700 0.082 0.000 2.565 679 S HA 0.708 5.178 4.470 0.000 0.000 0.274 679 S C -0.975 173.555 174.600 -0.116 0.000 1.144 679 S CA -0.579 57.594 58.200 -0.044 0.000 0.849 679 S CB 1.480 64.670 63.200 -0.017 0.000 1.103 679 S HN 1.378 nan 8.310 nan 0.000 0.455 680 L N 2.401 123.483 121.223 -0.234 0.000 2.322 680 L HA 0.604 4.944 4.340 0.000 0.000 0.269 680 L C 0.284 177.077 176.870 -0.129 0.000 1.012 680 L CA -1.079 53.636 54.840 -0.208 0.000 0.815 680 L CB 1.603 43.455 42.059 -0.345 0.000 1.295 680 L HN 0.967 nan 8.230 nan 0.000 0.438 681 N N -0.591 118.056 118.700 -0.089 0.000 2.495 681 N HA 0.070 4.810 4.740 0.000 0.000 0.294 681 N C 0.243 175.712 175.510 -0.068 0.000 1.276 681 N CA -0.541 52.470 53.050 -0.064 0.000 0.973 681 N CB 0.191 38.654 38.487 -0.040 0.000 1.143 681 N HN 0.547 nan 8.380 nan 0.000 0.589 682 D N -0.850 119.521 120.400 -0.049 0.000 2.269 682 D HA -0.119 4.521 4.640 0.000 0.000 0.208 682 D C 0.794 177.068 176.300 -0.043 0.000 0.963 682 D CA 0.872 54.844 54.000 -0.045 0.000 0.864 682 D CB 0.160 40.940 40.800 -0.033 0.000 0.936 682 D HN 0.608 nan 8.370 nan 0.000 0.505 683 E N 0.665 120.841 120.200 -0.040 0.000 2.016 683 E HA 0.006 4.356 4.350 0.000 0.000 0.190 683 E C 1.515 178.089 176.600 -0.044 0.000 0.985 683 E CA 1.275 57.654 56.400 -0.035 0.000 0.802 683 E CB 0.108 29.792 29.700 -0.027 0.000 0.762 683 E HN 0.479 nan 8.360 nan 0.000 0.448 684 G N 1.792 110.558 108.800 -0.055 0.000 2.789 684 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 684 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 684 G C -0.167 174.697 174.900 -0.060 0.000 0.980 684 G CA -0.027 45.030 45.100 -0.071 0.000 0.848 684 G HN 0.240 nan 8.290 nan 0.000 0.591 685 E N 0.534 120.706 120.200 -0.047 0.000 2.319 685 E HA 0.688 5.038 4.350 0.000 0.000 0.268 685 E C 0.494 177.079 176.600 -0.024 0.000 1.050 685 E CA -0.140 56.244 56.400 -0.027 0.000 0.878 685 E CB 2.188 31.876 29.700 -0.020 0.000 1.066 685 E HN 1.430 nan 8.360 nan 0.000 0.406 686 G N 1.432 110.236 108.800 0.007 0.000 2.334 686 G HA2 0.007 3.967 3.960 0.000 0.000 0.315 686 G HA3 0.007 3.967 3.960 0.000 0.000 0.315 686 G C -1.495 173.471 174.900 0.110 0.000 1.284 686 G CA -0.805 44.315 45.100 0.033 0.000 0.985 686 G HN 0.571 nan 8.290 nan 0.000 0.504 687 E N -0.857 119.452 120.200 0.182 0.000 2.293 687 E HA 0.719 5.069 4.350 0.000 0.000 0.270 687 E C -1.078 175.802 176.600 0.466 0.000 0.879 687 E CA -0.674 55.929 56.400 0.338 0.000 0.756 687 E CB 2.808 32.705 29.700 0.328 0.000 1.208 687 E HN 1.180 nan 8.360 nan 0.000 0.428 688 F N -0.514 119.574 119.950 0.231 0.000 2.842 688 F HA 0.518 5.045 4.527 0.000 0.000 0.319 688 F C -2.390 173.422 175.800 0.020 0.000 1.159 688 F CA -1.292 56.716 58.000 0.013 0.000 0.902 688 F CB 1.093 40.071 39.000 -0.037 0.000 1.311 688 F HN 0.574 nan 8.300 nan 0.000 0.453 689 W N 5.497 126.242 121.300 -0.924 0.000 2.619 689 W HA 0.433 5.093 4.660 0.000 0.000 0.327 689 W C -0.324 175.756 176.519 -0.732 0.000 1.027 689 W CA -0.948 55.805 57.345 -0.986 0.000 1.233 689 W CB 2.181 30.872 29.460 -1.281 0.000 1.370 689 W HN 0.906 nan 8.180 nan 0.000 0.453 690 L N 5.375 125.908 121.223 -1.151 0.000 2.083 690 L HA 0.151 4.491 4.340 0.000 0.000 0.209 690 L C 0.868 177.469 176.870 -0.448 0.000 1.083 690 L CA 2.673 57.161 54.840 -0.588 0.000 0.752 690 L CB -0.577 41.158 42.059 -0.540 0.000 0.899 690 L HN 0.678 nan 8.230 nan 0.000 0.433 691 G N -1.694 106.660 108.800 -0.743 0.000 3.014 691 G HA2 -0.187 3.773 3.960 0.000 0.000 0.683 691 G HA3 -0.187 3.773 3.960 0.000 0.000 0.683 691 G C -0.025 174.698 174.900 -0.296 0.000 1.271 691 G CA -0.142 44.809 45.100 -0.249 0.000 0.843 691 G HN 0.075 nan 8.290 nan 0.000 0.612 692 N N 0.581 119.094 118.700 -0.312 0.000 2.188 692 N HA -0.064 4.676 4.740 0.000 0.000 0.184 692 N C 1.696 176.927 175.510 -0.465 0.000 1.018 692 N CA 1.402 54.045 53.050 -0.678 0.000 0.858 692 N CB -0.075 37.406 38.487 -1.676 0.000 0.989 692 N HN 0.684 nan 8.380 nan 0.000 0.426 693 D N -0.304 119.962 120.400 -0.224 0.000 2.097 693 D HA -0.154 4.486 4.640 0.000 0.000 0.195 693 D C 1.752 178.103 176.300 0.085 0.000 0.989 693 D CA 0.850 54.876 54.000 0.044 0.000 0.827 693 D CB -0.076 40.755 40.800 0.052 0.000 0.966 693 D HN 0.132 nan 8.370 nan 0.000 0.456 694 Y N 0.366 120.613 120.300 -0.088 0.000 2.070 694 Y HA -0.163 4.387 4.550 0.000 0.000 0.280 694 Y C 2.123 177.970 175.900 -0.089 0.000 1.148 694 Y CA 0.842 58.889 58.100 -0.087 0.000 1.125 694 Y CB -0.892 37.499 38.460 -0.115 0.000 0.975 694 Y HN 0.026 nan 8.280 nan 0.000 0.492 695 L N -0.073 121.182 121.223 0.052 0.000 2.043 695 L HA -0.264 4.076 4.340 0.000 0.000 0.212 695 L C 2.470 179.379 176.870 0.066 0.000 1.075 695 L CA 2.420 57.254 54.840 -0.010 0.000 0.752 695 L CB -1.456 40.541 42.059 -0.105 0.000 0.891 695 L HN 0.426 nan 8.230 nan 0.000 0.432 696 H N -1.006 118.068 119.070 0.006 0.000 2.353 696 H HA -0.194 4.362 4.556 0.000 0.000 0.300 696 H C 2.071 177.428 175.328 0.049 0.000 1.090 696 H CA 2.247 58.325 56.048 0.050 0.000 1.327 696 H CB -0.393 29.459 29.762 0.150 0.000 1.383 696 H HN 0.288 nan 8.280 nan 0.000 0.508 697 L N 0.237 121.387 121.223 -0.121 0.000 1.970 697 L HA -0.138 4.202 4.340 0.000 0.000 0.212 697 L C 2.098 178.925 176.870 -0.073 0.000 1.071 697 L CA 1.938 56.688 54.840 -0.151 0.000 0.751 697 L CB -0.726 41.323 42.059 -0.017 0.000 0.889 697 L HN 0.374 nan 8.230 nan 0.000 0.432 698 L N -0.998 120.243 121.223 0.030 0.000 2.549 698 L HA -0.105 4.235 4.340 0.000 0.000 0.229 698 L C 1.626 178.498 176.870 0.003 0.000 1.158 698 L CA 1.042 55.897 54.840 0.025 0.000 0.842 698 L CB -0.630 41.447 42.059 0.030 0.000 0.952 698 L HN 0.355 nan 8.230 nan 0.000 0.452 699 T N -1.999 112.542 114.554 -0.021 0.000 3.040 699 T HA 0.046 4.396 4.350 0.000 0.000 0.266 699 T C 1.556 176.239 174.700 -0.029 0.000 1.005 699 T CA -0.089 62.003 62.100 -0.012 0.000 0.906 699 T CB 0.366 69.218 68.868 -0.028 0.000 1.082 699 T HN 0.239 nan 8.240 nan 0.000 0.531 700 Q N 0.994 120.752 119.800 -0.070 0.000 2.173 700 Q HA -0.074 4.266 4.340 0.000 0.000 0.208 700 Q C 1.535 177.524 176.000 -0.017 0.000 0.989 700 Q CA 1.365 57.133 55.803 -0.057 0.000 0.872 700 Q CB 0.035 28.701 28.738 -0.119 0.000 0.909 700 Q HN 0.312 nan 8.270 nan 0.000 0.420 701 R N -0.017 120.471 120.500 -0.019 0.000 2.515 701 R HA 0.264 4.604 4.340 0.000 0.000 0.294 701 R C 0.218 176.516 176.300 -0.003 0.000 1.021 701 R CA 0.475 56.570 56.100 -0.009 0.000 1.081 701 R CB 0.832 31.124 30.300 -0.014 0.000 1.263 701 R HN 0.234 nan 8.270 nan 0.000 0.557 702 G N 1.361 110.162 108.800 0.001 0.000 2.746 702 G HA2 -0.198 3.762 3.960 0.000 0.000 0.685 702 G HA3 -0.198 3.762 3.960 0.000 0.000 0.685 702 G C -0.453 174.450 174.900 0.004 0.000 1.350 702 G CA -0.344 44.761 45.100 0.009 0.000 0.837 702 G HN 0.421 nan 8.290 nan 0.000 0.564 703 S N -2.261 113.449 115.700 0.016 0.000 2.627 703 S HA 0.700 5.170 4.470 0.000 0.000 0.268 703 S C -0.981 173.627 174.600 0.014 0.000 1.130 703 S CA -0.167 58.048 58.200 0.026 0.000 0.819 703 S CB 1.704 64.984 63.200 0.133 0.000 1.100 703 S HN 1.943 nan 8.310 nan 0.000 0.465 704 V N 1.885 121.809 119.914 0.015 0.000 2.394 704 V HA 0.578 4.698 4.120 0.000 0.000 0.282 704 V C -0.397 175.845 176.094 0.247 0.000 1.031 704 V CA -0.607 61.752 62.300 0.098 0.000 0.881 704 V CB 1.044 32.926 31.823 0.100 0.000 0.982 704 V HN 0.834 nan 8.190 nan 0.000 0.451 705 L N 6.170 127.494 121.223 0.169 0.000 2.275 705 L HA 0.581 4.921 4.340 0.000 0.000 0.288 705 L C -0.016 176.860 176.870 0.010 0.000 1.046 705 L CA 0.085 54.888 54.840 -0.062 0.000 0.805 705 L CB 0.971 42.764 42.059 -0.444 0.000 1.193 705 L HN 0.710 nan 8.230 nan 0.000 0.426 706 R N 4.230 124.616 120.500 -0.190 0.000 2.445 706 R HA 0.705 5.045 4.340 0.000 0.000 0.308 706 R C -1.809 174.318 176.300 -0.288 0.000 0.961 706 R CA -0.664 55.233 56.100 -0.338 0.000 0.862 706 R CB 1.567 31.324 30.300 -0.904 0.000 1.144 706 R HN 0.559 nan 8.270 nan 0.000 0.447 707 V N 4.265 124.074 119.914 -0.174 0.000 2.417 707 V HA 0.337 4.457 4.120 0.000 0.000 0.291 707 V C -0.461 175.478 176.094 -0.259 0.000 1.024 707 V CA -0.603 61.582 62.300 -0.193 0.000 0.861 707 V CB 1.669 33.380 31.823 -0.188 0.000 0.985 707 V HN 0.832 nan 8.190 nan 0.000 0.436 708 E N 4.959 125.013 120.200 -0.243 0.000 2.199 708 E HA 0.750 5.100 4.350 0.000 0.000 0.269 708 E C -1.400 175.063 176.600 -0.229 0.000 0.899 708 E CA -0.657 55.602 56.400 -0.235 0.000 0.772 708 E CB 2.526 32.100 29.700 -0.209 0.000 1.155 708 E HN 0.490 nan 8.360 nan 0.000 0.408 709 L N 1.737 122.796 121.223 -0.273 0.000 2.388 709 L HA 0.561 4.901 4.340 0.000 0.000 0.264 709 L C -0.589 176.207 176.870 -0.122 0.000 0.998 709 L CA -0.806 53.907 54.840 -0.213 0.000 0.817 709 L CB 2.035 43.882 42.059 -0.354 0.000 1.338 709 L HN 0.479 nan 8.230 nan 0.000 0.414 710 E N 1.057 121.264 120.200 0.011 0.000 2.304 710 E HA 0.296 4.646 4.350 0.000 0.000 0.277 710 E C -1.696 174.969 176.600 0.108 0.000 0.898 710 E CA -0.837 55.594 56.400 0.052 0.000 0.764 710 E CB 2.680 32.363 29.700 -0.028 0.000 1.216 710 E HN 0.649 nan 8.360 nan 0.000 0.419 711 D N 0.592 121.105 120.400 0.189 0.000 2.539 711 D HA 0.131 4.771 4.640 0.000 0.000 0.276 711 D C 0.183 176.591 176.300 0.181 0.000 1.206 711 D CA -0.620 53.539 54.000 0.265 0.000 1.081 711 D CB 0.365 41.292 40.800 0.213 0.000 1.142 711 D HN 0.468 nan 8.370 nan 0.000 0.595 712 W N -1.111 120.370 121.300 0.301 0.000 3.256 712 W HA 0.436 5.096 4.660 0.000 0.000 0.269 712 W C 1.295 177.898 176.519 0.139 0.000 1.310 712 W CA 0.188 57.637 57.345 0.173 0.000 1.673 712 W CB 0.050 29.569 29.460 0.098 0.000 1.115 712 W HN 0.512 nan 8.180 nan 0.000 0.686 713 A N -0.549 122.451 122.820 0.300 0.000 2.503 713 A HA 0.605 4.925 4.320 0.000 0.000 0.263 713 A C 1.698 179.360 177.584 0.129 0.000 1.258 713 A CA 0.541 52.693 52.037 0.192 0.000 0.936 713 A CB -0.384 18.712 19.000 0.161 0.000 1.070 713 A HN 0.440 nan 8.150 nan 0.000 0.522 714 G N 0.034 108.901 108.800 0.110 0.000 2.241 714 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 714 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 714 G C 0.044 174.993 174.900 0.082 0.000 0.998 714 G CA 0.021 45.167 45.100 0.076 0.000 0.621 714 G HN 0.513 nan 8.290 nan 0.000 0.519 715 N N 1.762 120.531 118.700 0.116 0.000 2.492 715 N HA 0.416 5.156 4.740 0.000 0.000 0.260 715 N C 0.053 175.670 175.510 0.177 0.000 1.215 715 N CA 0.711 53.853 53.050 0.153 0.000 0.923 715 N CB 0.823 39.427 38.487 0.196 0.000 1.092 715 N HN 0.669 nan 8.380 nan 0.000 0.448 716 E N -0.035 120.221 120.200 0.094 0.000 2.343 716 E HA 0.798 5.148 4.350 0.000 0.000 0.270 716 E C -0.989 175.493 176.600 -0.197 0.000 0.895 716 E CA -0.988 55.388 56.400 -0.040 0.000 0.767 716 E CB 2.117 31.793 29.700 -0.041 0.000 1.248 716 E HN 0.653 nan 8.360 nan 0.000 0.440 717 A N 1.280 123.839 122.820 -0.436 0.000 2.588 717 A HA 0.776 5.096 4.320 0.000 0.000 0.290 717 A C -2.002 175.359 177.584 -0.371 0.000 1.136 717 A CA -0.721 51.003 52.037 -0.521 0.000 0.681 717 A CB 1.049 19.397 19.000 -1.086 0.000 1.282 717 A HN 0.638 nan 8.150 nan 0.000 0.421 718 Y N -2.327 117.727 120.300 -0.410 0.000 2.588 718 Y HA 0.879 5.429 4.550 0.000 0.000 0.343 718 Y C -0.479 175.234 175.900 -0.312 0.000 1.065 718 Y CA -0.908 56.967 58.100 -0.375 0.000 1.038 718 Y CB 1.211 39.494 38.460 -0.294 0.000 1.297 718 Y HN 1.407 nan 8.280 nan 0.000 0.467 719 A N 1.620 124.340 122.820 -0.167 0.000 2.435 719 A HA 0.796 5.116 4.320 0.000 0.000 0.304 719 A C -1.433 176.161 177.584 0.017 0.000 1.064 719 A CA -0.908 51.072 52.037 -0.096 0.000 0.727 719 A CB 1.673 20.808 19.000 0.225 0.000 1.284 719 A HN 0.801 nan 8.150 nan 0.000 0.415 720 E N 0.307 120.414 120.200 -0.156 0.000 2.272 720 E HA 0.574 4.924 4.350 0.000 0.000 0.269 720 E C -1.872 174.622 176.600 -0.176 0.000 0.877 720 E CA -0.321 56.067 56.400 -0.021 0.000 0.755 720 E CB 2.169 31.909 29.700 0.066 0.000 1.192 720 E HN 0.604 nan 8.360 nan 0.000 0.422 721 Y N -0.445 119.957 120.300 0.170 0.000 2.605 721 Y HA 0.290 4.840 4.550 0.000 0.000 0.343 721 Y C 0.157 176.270 175.900 0.354 0.000 1.036 721 Y CA -0.891 57.359 58.100 0.251 0.000 1.065 721 Y CB 1.325 39.936 38.460 0.253 0.000 1.288 721 Y HN 0.441 nan 8.280 nan 0.000 0.481 722 H N 1.254 120.516 119.070 0.320 0.000 2.646 722 H HA 0.262 4.818 4.556 0.000 0.000 0.325 722 H C -1.420 174.097 175.328 0.315 0.000 1.075 722 H CA -0.117 56.083 56.048 0.253 0.000 1.421 722 H CB 0.959 30.818 29.762 0.161 0.000 1.461 722 H HN 0.477 nan 8.280 nan 0.000 0.525 723 F N 3.529 123.561 119.950 0.136 0.000 2.561 723 F HA 0.450 4.977 4.527 0.000 0.000 0.313 723 F C -1.199 174.605 175.800 0.007 0.000 1.126 723 F CA -0.725 57.298 58.000 0.039 0.000 0.918 723 F CB 1.206 40.223 39.000 0.028 0.000 1.199 723 F HN 0.425 nan 8.300 nan 0.000 0.444 724 R N 4.521 124.769 120.500 -0.419 0.000 2.698 724 R HA 0.735 5.075 4.340 0.000 0.000 0.275 724 R C -1.912 174.050 176.300 -0.563 0.000 1.001 724 R CA -1.251 54.592 56.100 -0.427 0.000 0.896 724 R CB 2.590 32.802 30.300 -0.147 0.000 1.218 724 R HN 0.460 nan 8.270 nan 0.000 0.462 725 V N 1.484 121.170 119.914 -0.380 0.000 2.459 725 V HA 0.486 4.606 4.120 0.000 0.000 0.295 725 V C 0.710 176.832 176.094 0.047 0.000 1.029 725 V CA -0.601 61.597 62.300 -0.171 0.000 0.874 725 V CB 1.801 33.574 31.823 -0.083 0.000 0.985 725 V HN 0.964 nan 8.190 nan 0.000 0.438 726 G N 2.820 111.638 108.800 0.030 0.000 2.588 726 G HA2 0.440 4.400 3.960 0.000 0.000 0.278 726 G HA3 0.440 4.400 3.960 0.000 0.000 0.278 726 G C 0.345 175.010 174.900 -0.393 0.000 1.307 726 G CA 0.158 45.198 45.100 -0.100 0.000 1.016 726 G HN 0.915 nan 8.290 nan 0.000 0.503 727 S N -1.625 113.713 115.700 -0.603 0.000 2.645 727 S HA 0.163 4.633 4.470 0.000 0.000 0.266 727 S C 1.185 175.498 174.600 -0.479 0.000 1.258 727 S CA 0.291 58.081 58.200 -0.683 0.000 0.990 727 S CB 1.620 64.592 63.200 -0.381 0.000 0.967 727 S HN 0.748 nan 8.310 nan 0.000 0.556 728 E N 0.694 120.618 120.200 -0.460 0.000 2.118 728 E HA -0.166 4.184 4.350 0.000 0.000 0.195 728 E C 2.096 178.527 176.600 -0.282 0.000 0.992 728 E CA 1.182 57.217 56.400 -0.609 0.000 0.804 728 E CB -0.595 28.985 29.700 -0.200 0.000 0.741 728 E HN 0.818 nan 8.360 nan 0.000 0.458 729 A N 0.622 123.339 122.820 -0.172 0.000 2.019 729 A HA -0.173 4.147 4.320 0.000 0.000 0.219 729 A C 1.551 179.076 177.584 -0.097 0.000 1.164 729 A CA 1.430 53.408 52.037 -0.099 0.000 0.644 729 A CB -0.234 18.729 19.000 -0.062 0.000 0.805 729 A HN 0.246 nan 8.150 nan 0.000 0.449 730 E N -1.179 118.943 120.200 -0.130 0.000 2.394 730 E HA 0.354 4.704 4.350 0.000 0.000 0.191 730 E C 0.876 177.465 176.600 -0.020 0.000 1.044 730 E CA 0.279 56.638 56.400 -0.068 0.000 0.939 730 E CB -0.068 29.593 29.700 -0.064 0.000 1.089 730 E HN 0.614 nan 8.360 nan 0.000 0.456 731 G N 1.078 109.852 108.800 -0.043 0.000 2.258 731 G HA2 -0.366 3.594 3.960 0.000 0.000 0.274 731 G HA3 -0.366 3.594 3.960 0.000 0.000 0.274 731 G C -0.059 175.001 174.900 0.267 0.000 1.021 731 G CA 0.431 45.609 45.100 0.129 0.000 0.798 731 G HN 0.398 nan 8.290 nan 0.000 0.507 732 Y N -3.452 116.967 120.300 0.198 0.000 3.825 732 Y HA -0.192 4.358 4.550 0.000 0.000 0.221 732 Y C 1.776 177.865 175.900 0.315 0.000 1.195 732 Y CA 0.672 58.870 58.100 0.164 0.000 1.699 732 Y CB -2.161 36.337 38.460 0.064 0.000 1.531 732 Y HN 1.638 nan 8.280 nan 0.000 0.640 733 A N 0.101 123.100 122.820 0.298 0.000 2.555 733 A HA 0.324 4.644 4.320 0.000 0.000 0.233 733 A C 0.267 177.871 177.584 0.033 0.000 1.060 733 A CA 0.028 52.200 52.037 0.225 0.000 0.759 733 A CB 0.233 19.293 19.000 0.100 0.000 0.995 733 A HN 0.469 nan 8.150 nan 0.000 0.506 734 L N 1.570 122.662 121.223 -0.219 0.000 2.334 734 L HA 0.434 4.774 4.340 0.000 0.000 0.277 734 L C -0.211 176.452 176.870 -0.345 0.000 1.075 734 L CA 0.417 54.880 54.840 -0.628 0.000 0.804 734 L CB 1.202 42.520 42.059 -1.237 0.000 1.174 734 L HN 0.737 nan 8.230 nan 0.000 0.438 735 Q N 5.796 125.402 119.800 -0.324 0.000 2.275 735 Q HA 0.596 4.936 4.340 0.000 0.000 0.266 735 Q C -1.243 174.684 176.000 -0.122 0.000 1.002 735 Q CA -0.712 54.990 55.803 -0.168 0.000 0.761 735 Q CB 2.226 30.905 28.738 -0.099 0.000 1.255 735 Q HN 0.549 nan 8.270 nan 0.000 0.446 736 V N -0.954 118.931 119.914 -0.048 0.000 3.074 736 V HA 0.971 5.091 4.120 0.000 0.000 0.314 736 V C -0.132 176.061 176.094 0.165 0.000 1.117 736 V CA -0.707 61.639 62.300 0.077 0.000 1.014 736 V CB 1.849 33.659 31.823 -0.022 0.000 1.057 736 V HN 0.952 nan 8.190 nan 0.000 0.438 737 S N -0.365 115.509 115.700 0.291 0.000 2.683 737 S HA 0.599 5.069 4.470 0.000 0.000 0.269 737 S C -0.252 174.479 174.600 0.218 0.000 1.165 737 S CA -0.108 58.224 58.200 0.220 0.000 0.840 737 S CB 0.912 64.175 63.200 0.106 0.000 1.169 737 S HN 2.504 nan 8.310 nan 0.000 0.490 738 S N -0.659 115.086 115.700 0.074 0.000 3.550 738 S HA -0.211 4.259 4.470 0.000 0.000 0.372 738 S C -0.245 174.354 174.600 -0.001 0.000 0.966 738 S CA 0.842 59.025 58.200 -0.029 0.000 1.229 738 S CB -2.648 60.364 63.200 -0.313 0.000 0.917 738 S HN 1.509 nan 8.310 nan 0.000 0.496 739 Y N 1.961 122.208 120.300 -0.088 0.000 2.550 739 Y HA 0.402 4.952 4.550 0.000 0.000 0.343 739 Y C 0.323 176.093 175.900 -0.217 0.000 1.245 739 Y CA 0.715 58.612 58.100 -0.338 0.000 1.462 739 Y CB 0.500 38.800 38.460 -0.266 0.000 1.340 739 Y HN 0.617 nan 8.280 nan 0.000 0.604 740 E N 4.034 123.380 120.200 -1.423 0.000 2.378 740 E HA 0.566 4.916 4.350 0.000 0.000 0.283 740 E C -0.892 174.998 176.600 -1.182 0.000 0.979 740 E CA -0.139 55.639 56.400 -1.037 0.000 0.795 740 E CB 1.323 30.794 29.700 -0.382 0.000 1.221 740 E HN 1.135 nan 8.360 nan 0.000 0.428 741 G N 0.935 109.230 108.800 -0.843 0.000 2.302 741 G HA2 0.017 3.978 3.960 0.000 0.000 0.264 741 G HA3 0.017 3.978 3.960 0.000 0.000 0.264 741 G C -0.177 174.381 174.900 -0.569 0.000 1.335 741 G CA 0.095 44.684 45.100 -0.852 0.000 0.982 741 G HN 0.459 nan 8.290 nan 0.000 0.473 742 T N -0.148 113.991 114.554 -0.693 0.000 2.986 742 T HA 0.484 4.834 4.350 0.000 0.000 0.264 742 T C 1.973 176.549 174.700 -0.205 0.000 0.964 742 T CA 1.595 63.476 62.100 -0.366 0.000 0.895 742 T CB -0.049 68.529 68.868 -0.483 0.000 1.163 742 T HN 1.348 nan 8.240 nan 0.000 0.517 743 A N 0.716 123.405 122.820 -0.218 0.000 2.169 743 A HA 0.614 4.934 4.320 0.000 0.000 0.212 743 A C 1.283 179.033 177.584 0.276 0.000 1.153 743 A CA 0.743 52.695 52.037 -0.142 0.000 0.756 743 A CB -0.643 18.053 19.000 -0.508 0.000 0.813 743 A HN 0.961 nan 8.150 nan 0.000 0.471 744 G N -0.258 108.721 108.800 0.298 0.000 2.777 744 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 744 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 744 G C -0.719 174.246 174.900 0.108 0.000 1.177 744 G CA -0.106 45.109 45.100 0.193 0.000 0.775 744 G HN 0.469 nan 8.290 nan 0.000 0.613 745 D N 1.381 121.488 120.400 -0.488 0.000 2.435 745 D HA 0.556 5.196 4.640 0.000 0.000 0.230 745 D C 1.282 177.514 176.300 -0.113 0.000 1.215 745 D CA 0.720 54.406 54.000 -0.523 0.000 0.947 745 D CB 0.470 40.702 40.800 -0.947 0.000 1.048 745 D HN 0.918 nan 8.370 nan 0.000 0.512 746 A N 3.905 126.669 122.820 -0.093 0.000 2.072 746 A HA 0.041 4.361 4.320 0.000 0.000 0.216 746 A C 2.084 179.585 177.584 -0.139 0.000 1.156 746 A CA 0.310 52.148 52.037 -0.331 0.000 0.701 746 A CB -0.159 18.244 19.000 -0.994 0.000 0.816 746 A HN 0.638 nan 8.150 nan 0.000 0.458 747 L N -0.845 120.364 121.223 -0.024 0.000 2.240 747 L HA 0.010 4.350 4.340 0.000 0.000 0.211 747 L C 2.130 179.036 176.870 0.059 0.000 1.106 747 L CA 0.797 55.649 54.840 0.020 0.000 0.793 747 L CB -0.337 41.588 42.059 -0.224 0.000 0.927 747 L HN 0.370 nan 8.230 nan 0.000 0.446 748 I N -1.186 119.445 120.570 0.102 0.000 2.726 748 I HA -0.053 4.117 4.170 0.000 0.000 0.243 748 I C 2.303 178.428 176.117 0.014 0.000 1.082 748 I CA 0.364 61.710 61.300 0.076 0.000 1.447 748 I CB -0.087 38.006 38.000 0.154 0.000 1.250 748 I HN 0.059 nan 8.210 nan 0.000 0.453 749 E N 1.244 121.436 120.200 -0.012 0.000 2.216 749 E HA 0.061 4.411 4.350 0.000 0.000 0.192 749 E C 1.276 177.848 176.600 -0.047 0.000 0.988 749 E CA 0.837 57.215 56.400 -0.037 0.000 0.834 749 E CB -0.255 29.410 29.700 -0.058 0.000 0.772 749 E HN 0.530 nan 8.360 nan 0.000 0.479 750 G N 1.143 109.911 108.800 -0.053 0.000 2.539 750 G HA2 -0.302 3.658 3.960 0.000 0.000 0.256 750 G HA3 -0.302 3.658 3.960 0.000 0.000 0.256 750 G C -0.008 174.853 174.900 -0.065 0.000 1.233 750 G CA 0.192 45.252 45.100 -0.065 0.000 0.936 750 G HN 0.345 nan 8.290 nan 0.000 0.571 751 S N 0.035 115.701 115.700 -0.056 0.000 2.430 751 S HA 0.457 4.927 4.470 0.000 0.000 0.289 751 S C 1.865 176.447 174.600 -0.030 0.000 1.143 751 S CA 0.338 58.514 58.200 -0.041 0.000 1.067 751 S CB 0.970 64.150 63.200 -0.034 0.000 0.964 751 S HN 1.849 nan 8.310 nan 0.000 0.485 752 V N 4.528 124.427 119.914 -0.025 0.000 2.317 752 V HA -0.215 3.905 4.120 0.000 0.000 0.251 752 V C 2.256 178.341 176.094 -0.015 0.000 1.065 752 V CA 2.022 64.311 62.300 -0.018 0.000 1.049 752 V CB -1.350 30.465 31.823 -0.013 0.000 0.651 752 V HN 0.857 nan 8.190 nan 0.000 0.450 753 E N 0.888 121.079 120.200 -0.014 0.000 1.994 753 E HA -0.165 4.185 4.350 0.000 0.000 0.197 753 E C 2.027 178.620 176.600 -0.013 0.000 0.982 753 E CA 1.101 57.494 56.400 -0.013 0.000 0.855 753 E CB -0.645 29.047 29.700 -0.013 0.000 0.806 753 E HN 0.602 nan 8.360 nan 0.000 0.495 754 E N 1.149 121.339 120.200 -0.016 0.000 2.401 754 E HA -0.095 4.255 4.350 0.000 0.000 0.204 754 E C 1.048 177.644 176.600 -0.005 0.000 1.036 754 E CA 1.027 57.418 56.400 -0.015 0.000 0.856 754 E CB -0.889 28.795 29.700 -0.027 0.000 0.770 754 E HN 0.483 nan 8.360 nan 0.000 0.527 755 G N 0.164 108.958 108.800 -0.011 0.000 2.728 755 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 755 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 755 G C 0.810 175.699 174.900 -0.017 0.000 1.337 755 G CA 0.274 45.368 45.100 -0.010 0.000 0.861 755 G HN 0.376 nan 8.290 nan 0.000 0.597 756 A N 0.494 123.297 122.820 -0.028 0.000 1.978 756 A HA -0.025 4.295 4.320 0.000 0.000 0.220 756 A C 2.126 179.676 177.584 -0.057 0.000 1.170 756 A CA 2.272 54.282 52.037 -0.045 0.000 0.636 756 A CB -0.370 18.605 19.000 -0.041 0.000 0.810 756 A HN 1.059 nan 8.150 nan 0.000 0.448 757 E N -1.529 118.640 120.200 -0.051 0.000 2.136 757 E HA -0.251 4.099 4.350 0.000 0.000 0.202 757 E C 0.963 177.469 176.600 -0.157 0.000 1.019 757 E CA 1.753 58.093 56.400 -0.100 0.000 0.819 757 E CB -0.176 29.486 29.700 -0.063 0.000 0.739 757 E HN 0.727 nan 8.360 nan 0.000 0.458 758 Y N -1.034 119.219 120.300 -0.079 0.000 2.500 758 Y HA 0.086 4.636 4.550 0.000 0.000 0.246 758 Y C 1.637 177.444 175.900 -0.155 0.000 1.146 758 Y CA 0.969 59.009 58.100 -0.101 0.000 1.230 758 Y CB 0.948 39.351 38.460 -0.095 0.000 1.214 758 Y HN 0.122 nan 8.280 nan 0.000 0.526 759 T N -4.674 109.867 114.554 -0.022 0.000 3.040 759 T HA 0.199 4.550 4.350 0.000 0.000 0.266 759 T C 0.775 175.292 174.700 -0.305 0.000 1.005 759 T CA -0.027 61.979 62.100 -0.156 0.000 0.906 759 T CB -0.081 68.722 68.868 -0.108 0.000 1.082 759 T HN -0.027 nan 8.240 nan 0.000 0.531 760 S N 0.905 116.478 115.700 -0.212 0.000 2.549 760 S HA 0.104 4.574 4.470 0.000 0.000 0.286 760 S C 0.815 175.250 174.600 -0.276 0.000 1.314 760 S CA -0.366 57.722 58.200 -0.186 0.000 1.062 760 S CB 0.114 63.256 63.200 -0.096 0.000 0.865 760 S HN 0.468 nan 8.310 nan 0.000 0.498 761 H N 2.434 121.493 119.070 -0.018 0.000 2.595 761 H HA 0.133 4.689 4.556 0.000 0.000 0.265 761 H C 0.681 175.964 175.328 -0.076 0.000 0.953 761 H CA -0.027 56.015 56.048 -0.011 0.000 1.197 761 H CB -0.121 29.641 29.762 -0.000 0.000 1.438 761 H HN 0.516 nan 8.280 nan 0.000 0.531 762 N N 1.960 120.660 118.700 0.000 0.000 2.356 762 N HA -0.136 4.604 4.740 0.000 0.000 0.252 762 N C 0.599 176.081 175.510 -0.046 0.000 1.241 762 N CA 0.519 53.538 53.050 -0.053 0.000 0.861 762 N CB 0.093 38.563 38.487 -0.027 0.000 1.075 762 N HN 0.239 nan 8.380 nan 0.000 0.461 763 N N 0.003 118.662 118.700 -0.069 0.000 2.900 763 N HA -0.205 4.535 4.740 0.000 0.000 0.240 763 N C -0.612 174.904 175.510 0.009 0.000 0.953 763 N CA 0.830 53.858 53.050 -0.037 0.000 0.950 763 N CB -0.703 37.771 38.487 -0.022 0.000 1.102 763 N HN 0.539 nan 8.380 nan 0.000 0.593 764 M N 1.271 120.896 119.600 0.042 0.000 2.241 764 M HA 0.166 4.646 4.480 0.000 0.000 0.335 764 M C 1.146 177.604 176.300 0.263 0.000 1.122 764 M CA 0.393 55.779 55.300 0.144 0.000 1.164 764 M CB 0.536 33.256 32.600 0.200 0.000 1.459 764 M HN -0.015 nan 8.290 nan 0.000 0.461 765 Q N 0.302 120.271 119.800 0.282 0.000 2.317 765 Q HA 0.340 4.680 4.340 0.000 0.000 0.229 765 Q C -1.074 175.212 176.000 0.477 0.000 0.984 765 Q CA -0.292 55.733 55.803 0.368 0.000 0.911 765 Q CB 0.997 29.888 28.738 0.256 0.000 1.217 765 Q HN 0.493 nan 8.270 nan 0.000 0.501 766 F N 0.212 120.355 119.950 0.321 0.000 2.379 766 F HA 0.302 4.829 4.527 0.000 0.000 0.332 766 F C -0.499 175.428 175.800 0.211 0.000 1.096 766 F CA 0.033 58.040 58.000 0.012 0.000 1.105 766 F CB 1.191 40.073 39.000 -0.197 0.000 1.189 766 F HN 0.294 nan 8.300 nan 0.000 0.515 767 S N 1.802 117.421 115.700 -0.135 0.000 2.569 767 S HA 0.670 5.140 4.470 0.000 0.000 0.280 767 S C -0.780 173.875 174.600 0.091 0.000 1.111 767 S CA -0.772 57.542 58.200 0.189 0.000 0.887 767 S CB 1.921 65.277 63.200 0.259 0.000 1.095 767 S HN 0.779 nan 8.310 nan 0.000 0.476 768 T N -0.895 113.807 114.554 0.247 0.000 2.916 768 T HA 0.533 4.883 4.350 0.000 0.000 0.292 768 T C 0.964 175.724 174.700 0.099 0.000 1.055 768 T CA -0.990 61.204 62.100 0.157 0.000 1.009 768 T CB 0.531 69.516 68.868 0.195 0.000 1.118 768 T HN 0.501 nan 8.240 nan 0.000 0.497 769 F N 1.220 121.280 119.950 0.184 0.000 2.225 769 F HA -0.099 4.428 4.527 0.000 0.000 0.302 769 F C 1.339 177.204 175.800 0.107 0.000 1.068 769 F CA 1.631 59.706 58.000 0.124 0.000 1.327 769 F CB -0.975 38.094 39.000 0.115 0.000 1.043 769 F HN 0.610 nan 8.300 nan 0.000 0.506 770 D N -0.738 119.511 120.400 -0.251 0.000 2.369 770 D HA 0.090 4.730 4.640 0.000 0.000 0.211 770 D C 0.541 176.797 176.300 -0.074 0.000 1.077 770 D CA 0.003 53.943 54.000 -0.100 0.000 0.842 770 D CB -0.223 40.453 40.800 -0.207 0.000 0.947 770 D HN 0.346 nan 8.370 nan 0.000 0.509 771 R N 1.216 121.684 120.500 -0.052 0.000 2.680 771 R HA 0.133 4.473 4.340 0.000 0.000 0.278 771 R C -1.590 174.689 176.300 -0.036 0.000 1.582 771 R CA -0.435 55.575 56.100 -0.149 0.000 1.177 771 R CB 0.649 30.676 30.300 -0.456 0.000 1.232 771 R HN -0.081 nan 8.270 nan 0.000 0.528 772 D N 2.037 122.428 120.400 -0.016 0.000 2.295 772 D HA 0.290 4.930 4.640 0.000 0.000 0.248 772 D C -0.214 176.108 176.300 0.037 0.000 1.154 772 D CA 0.111 54.136 54.000 0.042 0.000 0.857 772 D CB 1.558 42.380 40.800 0.037 0.000 1.117 772 D HN 0.559 nan 8.370 nan 0.000 0.468 773 A N 3.704 126.581 122.820 0.095 0.000 2.543 773 A HA 0.183 4.503 4.320 0.000 0.000 0.279 773 A C 0.021 177.697 177.584 0.155 0.000 0.917 773 A CA -0.547 51.550 52.037 0.099 0.000 1.036 773 A CB 0.002 19.056 19.000 0.090 0.000 1.227 773 A HN 0.545 nan 8.150 nan 0.000 0.503 774 D N -0.422 120.088 120.400 0.185 0.000 2.447 774 D HA 0.189 4.829 4.640 0.000 0.000 0.265 774 D C 0.248 176.688 176.300 0.233 0.000 1.250 774 D CA -0.293 53.848 54.000 0.235 0.000 1.046 774 D CB 0.390 41.349 40.800 0.266 0.000 1.095 774 D HN 0.170 nan 8.370 nan 0.000 0.555 775 Q N -0.877 119.103 119.800 0.300 0.000 2.465 775 Q HA 0.215 4.555 4.340 0.000 0.000 0.361 775 Q C -1.131 175.142 176.000 0.456 0.000 0.957 775 Q CA -0.631 55.384 55.803 0.353 0.000 1.065 775 Q CB -0.127 28.827 28.738 0.360 0.000 1.274 775 Q HN 0.467 nan 8.270 nan 0.000 0.421 776 W N 2.536 123.893 121.300 0.094 0.000 2.844 776 W HA 0.217 4.877 4.660 0.000 0.000 0.340 776 W C 0.955 177.477 176.519 0.005 0.000 1.093 776 W CA -1.275 56.070 57.345 -0.000 0.000 1.212 776 W CB 1.576 31.001 29.460 -0.059 0.000 1.422 776 W HN 0.160 nan 8.180 nan 0.000 0.515 777 E N 0.949 121.101 120.200 -0.081 0.000 2.268 777 E HA -0.143 4.207 4.350 0.000 0.000 0.195 777 E C -0.148 176.169 176.600 -0.473 0.000 0.995 777 E CA 1.186 57.450 56.400 -0.227 0.000 0.836 777 E CB 0.286 29.882 29.700 -0.173 0.000 0.763 777 E HN 0.538 nan 8.360 nan 0.000 0.491 778 E N 0.511 120.071 120.200 -1.067 0.000 2.601 778 E HA 0.247 4.597 4.350 0.000 0.000 0.250 778 E C -0.534 175.749 176.600 -0.528 0.000 1.099 778 E CA -0.758 54.961 56.400 -1.135 0.000 0.968 778 E CB 0.727 29.014 29.700 -2.356 0.000 1.290 778 E HN -0.056 nan 8.360 nan 0.000 0.505 779 N N 0.572 119.070 118.700 -0.337 0.000 2.609 779 N HA 0.099 4.839 4.740 0.000 0.000 0.234 779 N C -0.026 175.571 175.510 0.145 0.000 1.001 779 N CA -0.182 52.858 53.050 -0.016 0.000 0.926 779 N CB 0.208 38.681 38.487 -0.023 0.000 1.130 779 N HN 0.455 nan 8.380 nan 0.000 0.510 780 c N 2.258 120.992 118.600 0.222 0.000 2.398 780 c HA -0.162 4.408 4.570 0.000 0.000 0.276 780 c C 2.637 176.529 174.090 -0.330 0.000 1.222 780 c CA 1.348 57.637 56.329 -0.067 0.000 1.746 780 c CB -1.262 40.858 42.510 -0.650 0.000 2.039 780 c HN 0.838 nan 8.230 nan 0.000 0.470 781 A N 0.352 122.987 122.820 -0.308 0.000 1.865 781 A HA -0.264 4.056 4.320 0.000 0.000 0.217 781 A C 2.181 179.843 177.584 0.131 0.000 1.191 781 A CA 2.038 54.095 52.037 0.033 0.000 0.623 781 A CB -0.868 18.282 19.000 0.250 0.000 0.826 781 A HN 0.724 nan 8.150 nan 0.000 0.444 782 E N -0.487 119.783 120.200 0.117 0.000 2.114 782 E HA -0.190 4.160 4.350 0.000 0.000 0.199 782 E C 1.854 178.384 176.600 -0.116 0.000 1.008 782 E CA 1.805 58.250 56.400 0.075 0.000 0.810 782 E CB -0.159 29.563 29.700 0.037 0.000 0.739 782 E HN 0.315 nan 8.360 nan 0.000 0.456 783 V N -0.398 119.343 119.914 -0.289 0.000 2.535 783 V HA -0.143 3.977 4.120 0.000 0.000 0.246 783 V C 1.341 177.175 176.094 -0.434 0.000 1.045 783 V CA 1.328 63.204 62.300 -0.706 0.000 1.058 783 V CB -0.259 31.249 31.823 -0.524 0.000 0.689 783 V HN 0.349 nan 8.190 nan 0.000 0.461 784 Y N 0.134 120.351 120.300 -0.139 0.000 2.500 784 Y HA 0.361 4.911 4.550 0.000 0.000 0.270 784 Y C 1.917 177.865 175.900 0.081 0.000 1.134 784 Y CA 0.684 58.776 58.100 -0.013 0.000 1.293 784 Y CB 0.338 38.789 38.460 -0.015 0.000 1.063 784 Y HN 0.326 nan 8.280 nan 0.000 0.534 785 G N -0.375 108.548 108.800 0.204 0.000 2.176 785 G HA2 -0.130 3.830 3.960 0.000 0.000 0.253 785 G HA3 -0.130 3.830 3.960 0.000 0.000 0.253 785 G C 0.424 175.483 174.900 0.266 0.000 0.979 785 G CA 0.008 45.232 45.100 0.208 0.000 0.641 785 G HN 0.778 nan 8.290 nan 0.000 0.530 786 G N -1.396 107.592 108.800 0.313 0.000 2.684 786 G HA2 0.736 4.696 3.960 0.000 0.000 0.290 786 G HA3 0.736 4.696 3.960 0.000 0.000 0.290 786 G C 0.069 175.049 174.900 0.134 0.000 1.425 786 G CA 0.136 45.415 45.100 0.298 0.000 0.822 786 G HN 1.357 nan 8.290 nan 0.000 0.482 787 G N -0.781 107.872 108.800 -0.245 0.000 2.380 787 G HA2 0.492 4.452 3.960 0.000 0.000 0.262 787 G HA3 0.492 4.452 3.960 0.000 0.000 0.262 787 G C -0.619 173.560 174.900 -1.203 0.000 1.243 787 G CA -0.169 44.333 45.100 -0.996 0.000 0.865 787 G HN 0.566 nan 8.290 nan 0.000 0.513 788 W N 2.570 122.677 121.300 -1.989 0.000 2.895 788 W HA 0.330 4.990 4.660 0.000 0.000 0.377 788 W C -1.260 174.275 176.519 -1.640 0.000 1.191 788 W CA -1.226 55.010 57.345 -1.848 0.000 1.179 788 W CB 1.316 29.973 29.460 -1.339 0.000 1.469 788 W HN 0.423 nan 8.180 nan 0.000 0.577 789 W N 4.059 124.749 121.300 -1.017 0.000 1.611 789 W HA 0.178 4.838 4.660 0.000 0.000 0.395 789 W C -0.756 175.727 176.519 -0.060 0.000 0.698 789 W CA -0.551 56.536 57.345 -0.429 0.000 1.845 789 W CB -0.996 28.242 29.460 -0.370 0.000 1.818 789 W HN 0.045 nan 8.180 nan 0.000 0.270 790 Y N 1.741 122.173 120.300 0.221 0.000 2.497 790 Y HA -0.116 4.434 4.550 0.000 0.000 0.334 790 Y C 1.383 177.374 175.900 0.151 0.000 1.199 790 Y CA 1.023 59.249 58.100 0.209 0.000 1.425 790 Y CB 0.361 38.880 38.460 0.097 0.000 1.291 790 Y HN 0.201 nan 8.280 nan 0.000 0.562 791 N N 1.360 120.208 118.700 0.248 0.000 2.784 791 N HA 0.040 4.780 4.740 0.000 0.000 0.227 791 N C -0.627 175.035 175.510 0.253 0.000 1.109 791 N CA 0.498 53.657 53.050 0.182 0.000 1.184 791 N CB 0.289 38.795 38.487 0.033 0.000 1.554 791 N HN 0.601 nan 8.380 nan 0.000 0.589 792 N N -0.001 118.807 118.700 0.180 0.000 2.732 792 N HA 0.234 4.974 4.740 0.000 0.000 0.230 792 N C -1.028 174.212 175.510 -0.449 0.000 1.487 792 N CA -0.243 52.672 53.050 -0.225 0.000 0.765 792 N CB -0.382 37.621 38.487 -0.808 0.000 1.384 792 N HN 0.330 nan 8.380 nan 0.000 0.530 793 c N 0.099 118.442 118.600 -0.428 0.000 2.478 793 c HA 0.334 4.904 4.570 0.000 0.000 0.397 793 c C 0.417 174.415 174.090 -0.153 0.000 1.360 793 c CA 0.163 56.277 56.329 -0.359 0.000 2.191 793 c CB -0.107 41.976 42.510 -0.712 0.000 2.654 793 c HN 0.714 nan 8.230 nan 0.000 0.548 794 Q N -1.233 118.440 119.800 -0.212 0.000 2.522 794 Q HA 0.621 4.961 4.340 0.000 0.000 0.285 794 Q C -0.792 175.215 176.000 0.012 0.000 0.982 794 Q CA 0.009 55.811 55.803 -0.002 0.000 0.805 794 Q CB 1.707 30.484 28.738 0.066 0.000 1.457 794 Q HN -0.033 nan 8.270 nan 0.000 0.394 795 A N 0.245 123.208 122.820 0.239 0.000 2.211 795 A HA 0.755 5.075 4.320 0.000 0.000 0.208 795 A C 0.316 177.909 177.584 0.015 0.000 1.250 795 A CA 0.701 52.782 52.037 0.073 0.000 0.935 795 A CB 0.627 19.621 19.000 -0.009 0.000 0.982 795 A HN 0.961 nan 8.150 nan 0.000 0.490 796 A N -0.210 122.669 122.820 0.098 0.000 2.539 796 A HA 0.694 5.014 4.320 0.000 0.000 0.296 796 A C -1.419 175.907 177.584 -0.430 0.000 1.073 796 A CA -0.564 51.354 52.037 -0.198 0.000 0.700 796 A CB 1.137 19.848 19.000 -0.482 0.000 1.296 796 A HN 0.124 nan 8.150 nan 0.000 0.405 797 N N 1.652 120.013 118.700 -0.565 0.000 2.747 797 N HA 0.216 4.956 4.740 0.000 0.000 0.262 797 N C -0.323 174.690 175.510 -0.828 0.000 1.261 797 N CA -0.369 51.955 53.050 -1.210 0.000 0.809 797 N CB 0.701 38.740 38.487 -0.745 0.000 1.450 797 N HN 0.486 nan 8.380 nan 0.000 0.560 798 L N 0.958 121.582 121.223 -0.999 0.000 2.478 798 L HA 0.166 4.506 4.340 0.000 0.000 0.223 798 L C 0.720 177.408 176.870 -0.304 0.000 1.140 798 L CA 0.423 55.065 54.840 -0.331 0.000 0.842 798 L CB -0.042 42.030 42.059 0.021 0.000 0.953 798 L HN 0.278 nan 8.230 nan 0.000 0.452 799 N N 0.706 119.174 118.700 -0.386 0.000 2.295 799 N HA 0.101 4.841 4.740 0.000 0.000 0.221 799 N C 0.835 176.263 175.510 -0.136 0.000 1.129 799 N CA 0.141 53.075 53.050 -0.194 0.000 0.836 799 N CB 0.289 38.855 38.487 0.133 0.000 1.040 799 N HN 0.204 nan 8.380 nan 0.000 0.494 800 G N 0.095 108.786 108.800 -0.182 0.000 2.516 800 G HA2 0.278 4.239 3.960 0.000 0.000 0.276 800 G HA3 0.278 4.239 3.960 0.000 0.000 0.276 800 G C 0.038 174.888 174.900 -0.084 0.000 1.390 800 G CA -0.428 44.629 45.100 -0.071 0.000 1.050 800 G HN 0.074 nan 8.290 nan 0.000 0.519 801 I N 0.188 120.669 120.570 -0.148 0.000 2.371 801 I HA 0.077 4.247 4.170 0.000 0.000 0.290 801 I C -0.484 175.351 176.117 -0.470 0.000 1.028 801 I CA -0.630 60.480 61.300 -0.316 0.000 1.345 801 I CB 0.931 38.626 38.000 -0.508 0.000 1.407 801 I HN 0.392 nan 8.210 nan 0.000 0.501 802 Y N 8.054 128.130 120.300 -0.373 0.000 2.680 802 Y HA 0.071 4.621 4.550 0.000 0.000 0.356 802 Y C -0.607 175.113 175.900 -0.300 0.000 1.122 802 Y CA 0.007 57.962 58.100 -0.242 0.000 1.509 802 Y CB -0.246 38.166 38.460 -0.079 0.000 1.245 802 Y HN 0.308 nan 8.280 nan 0.000 0.513 803 Y N 7.446 127.569 120.300 -0.294 0.000 2.383 803 Y HA 0.314 4.864 4.550 0.000 0.000 0.344 803 Y C -1.911 173.789 175.900 -0.334 0.000 0.986 803 Y CA -3.243 54.682 58.100 -0.293 0.000 1.175 803 Y CB 0.219 38.396 38.460 -0.472 0.000 1.152 803 Y HN 0.558 nan 8.280 nan 0.000 0.511 804 P HA 0.174 nan 4.420 nan 0.000 0.269 804 P C 0.927 177.764 177.300 -0.771 0.000 1.209 804 P CA 0.891 63.844 63.100 -0.244 0.000 0.776 804 P CB 0.953 32.650 31.700 -0.005 0.000 0.876 805 G N 0.702 108.368 108.800 -1.890 0.000 2.268 805 G HA2 -0.049 3.912 3.960 0.000 0.000 0.240 805 G HA3 -0.049 3.912 3.960 0.000 0.000 0.240 805 G C 0.710 174.655 174.900 -1.591 0.000 1.010 805 G CA 0.284 44.402 45.100 -1.637 0.000 0.618 805 G HN 1.046 nan 8.290 nan 0.000 0.516 806 G N -0.810 107.138 108.800 -1.420 0.000 2.938 806 G HA2 0.097 4.057 3.960 0.000 0.000 0.234 806 G HA3 0.097 4.057 3.960 0.000 0.000 0.234 806 G C 0.483 174.887 174.900 -0.826 0.000 1.707 806 G CA 0.463 44.844 45.100 -1.198 0.000 1.299 806 G HN 1.751 nan 8.290 nan 0.000 0.515 807 S N 1.476 116.831 115.700 -0.575 0.000 2.560 807 S HA 0.581 5.051 4.470 0.000 0.000 0.284 807 S C -0.321 174.216 174.600 -0.104 0.000 1.327 807 S CA 0.926 58.996 58.200 -0.217 0.000 1.055 807 S CB 0.353 63.496 63.200 -0.096 0.000 0.868 807 S HN 1.332 nan 8.310 nan 0.000 0.506 808 Y N -0.752 119.424 120.300 -0.206 0.000 2.597 808 Y HA 0.693 5.243 4.550 0.000 0.000 0.340 808 Y C -1.272 174.510 175.900 -0.197 0.000 1.097 808 Y CA -1.776 56.172 58.100 -0.253 0.000 1.037 808 Y CB 0.942 39.166 38.460 -0.393 0.000 1.305 808 Y HN 0.434 nan 8.280 nan 0.000 0.463 809 D N 2.849 123.191 120.400 -0.096 0.000 2.392 809 D HA 0.471 5.111 4.640 0.000 0.000 0.228 809 D C -2.117 174.145 176.300 -0.063 0.000 1.074 809 D CA -2.681 51.239 54.000 -0.133 0.000 0.838 809 D CB 1.996 42.736 40.800 -0.099 0.000 1.067 809 D HN 0.291 nan 8.370 nan 0.000 0.511 810 P HA -0.149 nan 4.420 nan 0.000 0.217 810 P C 1.041 178.334 177.300 -0.012 0.000 1.148 810 P CA 1.020 64.127 63.100 0.012 0.000 0.828 810 P CB 0.211 31.908 31.700 -0.006 0.000 0.783 811 R N -0.633 119.846 120.500 -0.035 0.000 2.159 811 R HA -0.115 4.225 4.340 0.000 0.000 0.237 811 R C 1.263 177.542 176.300 -0.034 0.000 1.131 811 R CA 1.422 57.503 56.100 -0.031 0.000 0.982 811 R CB -0.839 29.439 30.300 -0.038 0.000 0.868 811 R HN 0.302 nan 8.270 nan 0.000 0.453 812 N N 0.264 118.935 118.700 -0.048 0.000 2.398 812 N HA -0.021 4.719 4.740 0.000 0.000 0.188 812 N C -0.466 175.012 175.510 -0.054 0.000 1.122 812 N CA 0.368 53.385 53.050 -0.054 0.000 0.866 812 N CB 0.006 38.451 38.487 -0.071 0.000 0.970 812 N HN 0.253 nan 8.380 nan 0.000 0.462 813 N N 0.411 119.085 118.700 -0.044 0.000 2.444 813 N HA 0.281 5.021 4.740 0.000 0.000 0.271 813 N C -0.783 174.728 175.510 0.002 0.000 1.069 813 N CA -0.199 52.845 53.050 -0.010 0.000 0.965 813 N CB 0.786 39.286 38.487 0.022 0.000 1.092 813 N HN 0.033 nan 8.380 nan 0.000 0.476 814 S N 0.900 116.595 115.700 -0.007 0.000 2.547 814 S HA 0.401 4.871 4.470 0.000 0.000 0.281 814 S C -1.767 172.769 174.600 -0.105 0.000 1.118 814 S CA -1.037 57.113 58.200 -0.083 0.000 0.947 814 S CB 1.994 65.145 63.200 -0.081 0.000 1.053 814 S HN 0.470 nan 8.310 nan 0.000 0.482 815 P HA 0.178 nan 4.420 nan 0.000 0.240 815 P C -0.969 175.958 177.300 -0.621 0.000 1.190 815 P CA 0.480 63.261 63.100 -0.531 0.000 0.781 815 P CB -0.105 31.086 31.700 -0.848 0.000 0.931 816 Y N 0.013 120.306 120.300 -0.012 0.000 2.376 816 Y HA 0.381 4.931 4.550 0.000 0.000 0.340 816 Y C 0.605 176.490 175.900 -0.025 0.000 0.965 816 Y CA -1.098 56.986 58.100 -0.027 0.000 1.078 816 Y CB 1.412 39.839 38.460 -0.056 0.000 1.193 816 Y HN -0.243 nan 8.280 nan 0.000 0.452 817 E N 3.435 123.701 120.200 0.110 0.000 2.122 817 E HA 0.292 4.642 4.350 0.000 0.000 0.288 817 E C -0.838 175.789 176.600 0.045 0.000 1.260 817 E CA -0.069 56.364 56.400 0.055 0.000 1.344 817 E CB 0.247 29.961 29.700 0.023 0.000 1.337 817 E HN 0.506 nan 8.360 nan 0.000 0.484 818 I N -0.222 120.374 120.570 0.043 0.000 3.170 818 I HA 0.202 4.372 4.170 0.000 0.000 0.312 818 I C -0.432 175.725 176.117 0.065 0.000 1.085 818 I CA -0.860 60.423 61.300 -0.029 0.000 0.999 818 I CB 1.972 39.823 38.000 -0.249 0.000 1.233 818 I HN -0.021 nan 8.210 nan 0.000 0.467 819 E N 2.678 122.941 120.200 0.106 0.000 1.932 819 E HA 0.123 4.473 4.350 0.000 0.000 0.259 819 E C -0.791 176.035 176.600 0.376 0.000 1.099 819 E CA -0.098 56.476 56.400 0.291 0.000 0.970 819 E CB -0.086 29.727 29.700 0.190 0.000 1.143 819 E HN 0.440 nan 8.360 nan 0.000 0.441 820 N N 1.377 120.277 118.700 0.333 0.000 2.380 820 N HA 0.100 4.840 4.740 0.000 0.000 0.255 820 N C 0.351 176.003 175.510 0.237 0.000 1.158 820 N CA -0.479 52.741 53.050 0.284 0.000 0.878 820 N CB 0.892 39.435 38.487 0.093 0.000 1.138 820 N HN 0.249 nan 8.380 nan 0.000 0.509 821 G N -0.481 108.476 108.800 0.261 0.000 2.494 821 G HA2 0.370 4.330 3.960 0.000 0.000 0.270 821 G HA3 0.370 4.330 3.960 0.000 0.000 0.270 821 G C -0.741 174.188 174.900 0.048 0.000 1.423 821 G CA -0.565 44.571 45.100 0.059 0.000 1.055 821 G HN 0.096 nan 8.290 nan 0.000 0.536 822 V N 0.581 120.510 119.914 0.025 0.000 2.284 822 V HA 0.378 4.498 4.120 0.000 0.000 0.260 822 V C -0.157 176.030 176.094 0.154 0.000 1.084 822 V CA -0.296 62.020 62.300 0.027 0.000 0.894 822 V CB 0.467 32.292 31.823 0.004 0.000 1.119 822 V HN 0.321 nan 8.190 nan 0.000 0.484 823 V N 4.323 124.327 119.914 0.149 0.000 2.769 823 V HA 0.583 4.703 4.120 0.000 0.000 0.312 823 V C -1.085 175.180 176.094 0.284 0.000 1.061 823 V CA -0.594 61.851 62.300 0.241 0.000 0.931 823 V CB 2.811 34.758 31.823 0.206 0.000 1.010 823 V HN 0.875 nan 8.190 nan 0.000 0.433 824 W N 5.082 126.469 121.300 0.145 0.000 2.538 824 W HA 0.290 4.950 4.660 0.000 0.000 0.291 824 W C 0.274 176.890 176.519 0.163 0.000 1.020 824 W CA -0.369 57.073 57.345 0.163 0.000 1.375 824 W CB 1.699 31.285 29.460 0.210 0.000 1.247 824 W HN 0.466 nan 8.180 nan 0.000 0.377 825 V N 3.972 123.938 119.914 0.086 0.000 2.282 825 V HA -0.327 3.793 4.120 0.000 0.000 0.249 825 V C 2.135 178.301 176.094 0.119 0.000 1.057 825 V CA 3.553 65.898 62.300 0.075 0.000 1.032 825 V CB -0.224 31.597 31.823 -0.004 0.000 0.645 825 V HN 0.611 nan 8.190 nan 0.000 0.447 826 S N -1.420 114.372 115.700 0.154 0.000 2.555 826 S HA -0.110 4.360 4.470 0.000 0.000 0.230 826 S C 1.585 176.380 174.600 0.325 0.000 0.978 826 S CA 1.415 59.734 58.200 0.198 0.000 0.934 826 S CB -0.286 63.027 63.200 0.188 0.000 0.766 826 S HN 0.710 nan 8.310 nan 0.000 0.533 827 F N 1.357 121.462 119.950 0.259 0.000 2.490 827 F HA 0.517 5.044 4.527 0.000 0.000 0.280 827 F C 2.080 177.901 175.800 0.035 0.000 1.030 827 F CA 0.028 58.117 58.000 0.148 0.000 1.367 827 F CB 0.343 39.437 39.000 0.156 0.000 1.131 827 F HN -0.011 nan 8.300 nan 0.000 0.632 828 R N 0.591 120.945 120.500 -0.243 0.000 2.521 828 R HA 0.386 4.726 4.340 0.000 0.000 0.289 828 R C 0.159 176.357 176.300 -0.171 0.000 0.936 828 R CA 0.644 56.466 56.100 -0.463 0.000 1.089 828 R CB 0.493 30.388 30.300 -0.676 0.000 1.348 828 R HN 0.467 nan 8.270 nan 0.000 0.536 829 G N -0.536 108.258 108.800 -0.011 0.000 2.603 829 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 829 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 829 G C 0.198 175.144 174.900 0.076 0.000 1.286 829 G CA -0.320 44.791 45.100 0.019 0.000 0.871 829 G HN 0.118 nan 8.290 nan 0.000 0.568 830 A N -0.771 122.077 122.820 0.047 0.000 2.169 830 A HA 0.414 4.734 4.320 0.000 0.000 0.212 830 A C 1.278 178.880 177.584 0.031 0.000 1.153 830 A CA 1.999 54.078 52.037 0.071 0.000 0.756 830 A CB -0.230 18.798 19.000 0.046 0.000 0.813 830 A HN 1.542 nan 8.150 nan 0.000 0.471 831 D N -2.815 117.529 120.400 -0.094 0.000 2.957 831 D HA 0.337 4.977 4.640 0.000 0.000 0.352 831 D C -0.674 175.437 176.300 -0.315 0.000 1.352 831 D CA -0.397 53.277 54.000 -0.543 0.000 0.831 831 D CB -0.405 40.023 40.800 -0.619 0.000 1.147 831 D HN 0.196 nan 8.370 nan 0.000 0.467 832 Y N 0.286 120.606 120.300 0.033 0.000 2.354 832 Y HA 0.525 5.075 4.550 0.000 0.000 0.330 832 Y C -1.108 175.015 175.900 0.371 0.000 1.011 832 Y CA -1.237 56.982 58.100 0.198 0.000 1.099 832 Y CB 2.114 40.618 38.460 0.072 0.000 1.179 832 Y HN 0.005 nan 8.280 nan 0.000 0.442 833 S N 6.604 122.504 115.700 0.332 0.000 2.452 833 S HA 0.547 5.017 4.470 0.000 0.000 0.284 833 S C -0.503 174.302 174.600 0.342 0.000 1.171 833 S CA -0.557 57.794 58.200 0.253 0.000 1.064 833 S CB -0.003 63.211 63.200 0.024 0.000 0.967 833 S HN 0.668 nan 8.310 nan 0.000 0.484 834 L N 4.896 126.326 121.223 0.345 0.000 2.417 834 L HA 0.423 4.763 4.340 0.000 0.000 0.268 834 L C 1.885 178.768 176.870 0.021 0.000 1.158 834 L CA -0.382 54.649 54.840 0.319 0.000 0.819 834 L CB 0.479 42.699 42.059 0.267 0.000 1.112 834 L HN 0.706 nan 8.230 nan 0.000 0.458 835 R N 1.678 121.939 120.500 -0.398 0.000 2.062 835 R HA 0.110 4.451 4.340 0.000 0.000 0.229 835 R C 0.087 176.260 176.300 -0.212 0.000 1.128 835 R CA 1.114 56.718 56.100 -0.826 0.000 0.960 835 R CB 0.228 29.692 30.300 -1.395 0.000 0.855 835 R HN 0.768 nan 8.270 nan 0.000 0.432 836 A N 0.159 122.906 122.820 -0.121 0.000 2.455 836 A HA 0.622 4.942 4.320 0.000 0.000 0.300 836 A C -1.463 176.117 177.584 -0.006 0.000 1.040 836 A CA -0.573 51.447 52.037 -0.029 0.000 0.697 836 A CB 2.269 21.230 19.000 -0.064 0.000 1.265 836 A HN 0.051 nan 8.150 nan 0.000 0.407 837 V N 2.255 122.181 119.914 0.019 0.000 3.049 837 V HA 0.853 4.973 4.120 0.000 0.000 0.309 837 V C -0.869 175.233 176.094 0.014 0.000 1.148 837 V CA -0.652 61.652 62.300 0.007 0.000 0.990 837 V CB 2.582 34.431 31.823 0.042 0.000 1.039 837 V HN 1.233 nan 8.190 nan 0.000 0.430 838 R N 3.375 123.866 120.500 -0.015 0.000 2.663 838 R HA 0.763 5.103 4.340 0.000 0.000 0.267 838 R C -1.885 174.393 176.300 -0.036 0.000 1.038 838 R CA -0.949 55.153 56.100 0.003 0.000 0.886 838 R CB 2.096 32.395 30.300 -0.002 0.000 1.249 838 R HN 0.561 nan 8.270 nan 0.000 0.463 839 M N 2.239 121.829 119.600 -0.017 0.000 2.383 839 M HA 0.493 4.973 4.480 0.000 0.000 0.325 839 M C -0.983 175.247 176.300 -0.118 0.000 1.092 839 M CA -0.656 54.601 55.300 -0.070 0.000 0.961 839 M CB 2.454 35.055 32.600 0.001 0.000 1.672 839 M HN 0.587 nan 8.290 nan 0.000 0.438 840 K N 3.840 124.126 120.400 -0.190 0.000 2.469 840 K HA 0.853 5.173 4.320 0.000 0.000 0.254 840 K C -1.325 175.283 176.600 0.014 0.000 0.939 840 K CA -0.885 55.331 56.287 -0.118 0.000 0.812 840 K CB 2.570 34.950 32.500 -0.201 0.000 1.301 840 K HN 0.832 nan 8.250 nan 0.000 0.433 841 I N -2.125 118.575 120.570 0.217 0.000 2.828 841 I HA 0.627 4.797 4.170 0.000 0.000 0.302 841 I C -1.022 175.279 176.117 0.307 0.000 1.101 841 I CA -1.087 60.383 61.300 0.283 0.000 1.031 841 I CB 2.556 40.646 38.000 0.149 0.000 1.231 841 I HN 0.659 nan 8.210 nan 0.000 0.427 842 R N 4.554 125.143 120.500 0.147 0.000 2.686 842 R HA 0.568 4.908 4.340 0.000 0.000 0.283 842 R C -2.886 173.363 176.300 -0.084 0.000 0.978 842 R CA -1.939 54.087 56.100 -0.122 0.000 0.897 842 R CB 2.624 32.616 30.300 -0.513 0.000 1.192 842 R HN 0.460 nan 8.270 nan 0.000 0.457 843 P HA -0.060 nan 4.420 nan 0.000 0.262 843 P C 1.023 178.257 177.300 -0.109 0.000 1.182 843 P CA 0.229 63.281 63.100 -0.080 0.000 0.761 843 P CB 0.624 32.277 31.700 -0.078 0.000 0.795 844 L N 3.544 124.711 121.223 -0.093 0.000 2.064 844 L HA -0.237 4.103 4.340 0.000 0.000 0.216 844 L C 2.462 179.270 176.870 -0.103 0.000 1.077 844 L CA 1.677 56.446 54.840 -0.118 0.000 0.766 844 L CB -0.490 41.514 42.059 -0.090 0.000 0.890 844 L HN 0.244 nan 8.230 nan 0.000 0.435 845 V N -0.940 118.925 119.914 -0.082 0.000 2.255 845 V HA -0.252 3.868 4.120 0.000 0.000 0.243 845 V C 2.118 178.152 176.094 -0.102 0.000 1.038 845 V CA 2.012 64.268 62.300 -0.073 0.000 1.008 845 V CB -0.002 31.787 31.823 -0.057 0.000 0.645 845 V HN 0.492 nan 8.190 nan 0.000 0.449 846 T N 1.270 115.752 114.554 -0.120 0.000 3.978 846 T HA -0.083 4.267 4.350 0.000 0.000 0.269 846 T C 0.257 174.828 174.700 -0.215 0.000 1.163 846 T CA 0.703 62.710 62.100 -0.155 0.000 1.284 846 T CB -0.740 68.029 68.868 -0.165 0.000 1.032 846 T HN 0.475 nan 8.240 nan 0.000 0.590 847 Q N 0.000 119.695 119.800 -0.175 0.000 2.315 847 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 847 Q CA 0.000 55.693 55.803 -0.183 0.000 1.022 847 Q CB 0.000 28.590 28.738 -0.246 0.000 1.108 847 Q HN 0.000 nan 8.270 nan 0.000 0.481