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_A 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 3.962 3.960 0.003 0.000 0.244 651 G C 0.000 174.883 174.900 -0.028 0.000 0.946 651 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 652 G N 0.455 109.165 108.800 -0.151 0.000 2.350 652 G HA2 0.490 4.451 3.960 0.003 0.000 0.306 652 G HA3 0.490 4.451 3.960 0.003 0.000 0.306 652 G C -0.697 174.072 174.900 -0.218 0.000 1.094 652 G CA -0.559 44.484 45.100 -0.095 0.000 0.953 652 G HN 0.152 nan 8.290 nan 0.000 0.420 653 W N 1.541 122.819 121.300 -0.036 0.000 2.761 653 W HA 0.568 5.230 4.660 0.003 0.000 0.340 653 W C -0.493 176.008 176.519 -0.031 0.000 1.072 653 W CA -1.030 56.296 57.345 -0.031 0.000 1.215 653 W CB 2.309 31.746 29.460 -0.038 0.000 1.420 653 W HN 0.366 nan 8.180 nan 0.000 0.519 654 L N 3.433 124.800 121.223 0.240 0.000 2.282 654 L HA 0.531 4.873 4.340 0.003 0.000 0.288 654 L C -0.744 176.204 176.870 0.130 0.000 1.033 654 L CA -0.726 54.191 54.840 0.129 0.000 0.807 654 L CB 0.605 42.718 42.059 0.090 0.000 1.209 654 L HN 0.351 nan 8.230 nan 0.000 0.423 655 L N 5.831 127.096 121.223 0.069 0.000 2.380 655 L HA 0.302 4.644 4.340 0.003 0.000 0.273 655 L C 0.818 177.792 176.870 0.173 0.000 1.138 655 L CA 0.660 55.543 54.840 0.073 0.000 0.832 655 L CB 0.859 42.910 42.059 -0.014 0.000 1.124 655 L HN 0.761 nan 8.230 nan 0.000 0.454 656 I N -0.085 120.568 120.570 0.139 0.000 4.456 656 I HA 0.366 4.537 4.170 0.003 0.000 0.329 656 I C 0.121 176.176 176.117 -0.104 0.000 1.313 656 I CA -0.095 61.207 61.300 0.002 0.000 1.205 656 I CB 0.401 38.321 38.000 -0.134 0.000 1.179 656 I HN 0.548 nan 8.210 nan 0.000 0.419 657 Q N 1.857 121.747 119.800 0.150 0.000 2.472 657 Q HA 0.463 4.804 4.340 0.003 0.000 0.281 657 Q C -1.944 174.242 176.000 0.311 0.000 0.997 657 Q CA -0.385 55.588 55.803 0.284 0.000 0.828 657 Q CB 3.185 32.172 28.738 0.414 0.000 1.443 657 Q HN 0.458 nan 8.270 nan 0.000 0.390 658 Q N 2.154 122.157 119.800 0.339 0.000 2.403 658 Q HA 0.467 4.809 4.340 0.003 0.000 0.267 658 Q C -1.660 174.440 176.000 0.167 0.000 0.991 658 Q CA -0.594 55.331 55.803 0.204 0.000 0.906 658 Q CB 1.589 30.419 28.738 0.154 0.000 1.422 658 Q HN 0.538 nan 8.270 nan 0.000 0.400 659 R N 3.860 124.400 120.500 0.066 0.000 2.670 659 R HA 0.567 4.909 4.340 0.003 0.000 0.289 659 R C 0.117 176.417 176.300 -0.001 0.000 0.965 659 R CA -0.410 55.690 56.100 0.000 0.000 0.899 659 R CB 1.628 31.919 30.300 -0.015 0.000 1.173 659 R HN 1.018 nan 8.270 nan 0.000 0.456 660 M N -1.429 118.107 119.600 -0.106 0.000 1.893 660 M HA 0.190 4.671 4.480 0.003 0.000 0.389 660 M C -0.703 175.450 176.300 -0.245 0.000 0.807 660 M CA 0.186 55.425 55.300 -0.102 0.000 1.178 660 M CB 0.690 33.256 32.600 -0.057 0.000 2.351 660 M HN 0.391 nan 8.290 nan 0.000 0.819 661 D N -0.122 119.984 120.400 -0.489 0.000 2.523 661 D HA 0.279 4.920 4.640 0.003 0.000 0.269 661 D C 1.119 177.069 176.300 -0.583 0.000 1.374 661 D CA 0.588 54.336 54.000 -0.421 0.000 0.820 661 D CB 0.071 40.790 40.800 -0.136 0.000 1.211 661 D HN 0.554 nan 8.370 nan 0.000 0.502 662 G N 0.900 109.125 108.800 -0.959 0.000 2.168 662 G HA2 -0.364 3.598 3.960 0.003 0.000 0.257 662 G HA3 -0.364 3.598 3.960 0.003 0.000 0.257 662 G C 1.156 175.985 174.900 -0.118 0.000 0.997 662 G CA 1.069 45.880 45.100 -0.482 0.000 0.708 662 G HN 0.846 nan 8.290 nan 0.000 0.520 663 S N -1.455 114.198 115.700 -0.080 0.000 2.489 663 S HA 0.356 4.828 4.470 0.003 0.000 0.228 663 S C 1.027 175.662 174.600 0.058 0.000 0.995 663 S CA 0.442 58.645 58.200 0.004 0.000 0.934 663 S CB 0.511 63.713 63.200 0.004 0.000 0.771 663 S HN 0.641 nan 8.310 nan 0.000 0.522 664 L N 2.667 123.965 121.223 0.125 0.000 2.307 664 L HA 0.475 4.817 4.340 0.003 0.000 0.284 664 L C -0.657 176.351 176.870 0.230 0.000 1.023 664 L CA -0.743 54.203 54.840 0.177 0.000 0.810 664 L CB 1.453 43.687 42.059 0.291 0.000 1.231 664 L HN 0.146 nan 8.230 nan 0.000 0.423 665 N N 3.219 121.966 118.700 0.079 0.000 2.442 665 N HA 0.049 4.790 4.740 0.003 0.000 0.265 665 N C -0.059 175.446 175.510 -0.009 0.000 1.138 665 N CA 0.321 53.407 53.050 0.059 0.000 0.956 665 N CB 0.474 38.940 38.487 -0.036 0.000 1.067 665 N HN 0.396 nan 8.380 nan 0.000 0.474 666 F N 1.300 121.279 119.950 0.049 0.000 2.695 666 F HA 0.259 4.788 4.527 0.003 0.000 0.303 666 F C 1.037 176.915 175.800 0.130 0.000 1.091 666 F CA -0.328 57.739 58.000 0.110 0.000 1.300 666 F CB -0.012 39.130 39.000 0.236 0.000 1.071 666 F HN 0.463 nan 8.300 nan 0.000 0.578 667 N N 1.943 120.764 118.700 0.202 0.000 2.968 667 N HA 0.082 4.823 4.740 0.003 0.000 0.271 667 N C -0.354 175.302 175.510 0.243 0.000 1.174 667 N CA 0.210 53.403 53.050 0.239 0.000 1.096 667 N CB -0.128 38.443 38.487 0.140 0.000 1.403 667 N HN -0.034 nan 8.380 nan 0.000 0.522 668 R N -0.334 120.349 120.500 0.304 0.000 2.930 668 R HA 0.456 4.797 4.340 0.003 0.000 0.257 668 R C 0.334 176.779 176.300 0.242 0.000 1.107 668 R CA -0.596 55.589 56.100 0.142 0.000 0.999 668 R CB 0.100 30.099 30.300 -0.502 0.000 1.209 668 R HN 0.397 nan 8.270 nan 0.000 0.486 669 T N -2.790 111.794 114.554 0.050 0.000 2.788 669 T HA 0.067 4.419 4.350 0.003 0.000 0.280 669 T C 1.219 176.010 174.700 0.152 0.000 0.984 669 T CA -0.730 61.311 62.100 -0.098 0.000 0.972 669 T CB 0.972 69.813 68.868 -0.045 0.000 1.039 669 T HN 0.661 nan 8.240 nan 0.000 0.530 670 W N 0.698 121.975 121.300 -0.037 0.000 2.335 670 W HA -0.233 4.428 4.660 0.002 0.000 0.311 670 W C 2.217 178.822 176.519 0.142 0.000 1.213 670 W CA 1.999 59.408 57.345 0.107 0.000 1.274 670 W CB -0.373 29.120 29.460 0.055 0.000 1.148 670 W HN 0.943 nan 8.180 nan 0.000 0.498 671 Q N 0.284 120.225 119.800 0.235 0.000 2.061 671 Q HA -0.253 4.088 4.340 0.003 0.000 0.204 671 Q C 1.743 177.773 176.000 0.050 0.000 0.984 671 Q CA 2.359 58.244 55.803 0.136 0.000 0.846 671 Q CB -0.427 28.389 28.738 0.129 0.000 0.902 671 Q HN 0.086 nan 8.270 nan 0.000 0.421 672 D N -0.795 119.620 120.400 0.024 0.000 2.144 672 D HA -0.134 4.508 4.640 0.003 0.000 0.200 672 D C 1.503 177.826 176.300 0.039 0.000 0.978 672 D CA 0.980 54.961 54.000 -0.031 0.000 0.833 672 D CB -0.218 40.432 40.800 -0.250 0.000 0.961 672 D HN 0.365 nan 8.370 nan 0.000 0.470 673 Y N 1.013 121.319 120.300 0.010 0.000 2.373 673 Y HA -0.051 4.501 4.550 0.003 0.000 0.293 673 Y C 2.332 178.142 175.900 -0.150 0.000 1.129 673 Y CA 0.826 58.902 58.100 -0.040 0.000 1.226 673 Y CB 0.059 38.414 38.460 -0.175 0.000 1.000 673 Y HN -0.119 nan 8.280 nan 0.000 0.549 674 K N 0.317 120.625 120.400 -0.153 0.000 2.031 674 K HA -0.143 4.178 4.320 0.003 0.000 0.205 674 K C 2.184 178.745 176.600 -0.065 0.000 1.049 674 K CA 1.178 57.335 56.287 -0.217 0.000 0.939 674 K CB -0.035 32.371 32.500 -0.156 0.000 0.717 674 K HN 0.146 nan 8.250 nan 0.000 0.438 675 R N -0.199 120.308 120.500 0.011 0.000 2.075 675 R HA 0.049 4.391 4.340 0.003 0.000 0.226 675 R C 0.257 176.564 176.300 0.013 0.000 1.114 675 R CA 0.941 57.064 56.100 0.038 0.000 0.972 675 R CB 0.123 30.456 30.300 0.055 0.000 0.869 675 R HN 0.471 nan 8.270 nan 0.000 0.437 676 G N 0.015 108.841 108.800 0.043 0.000 2.587 676 G HA2 -0.030 3.931 3.960 0.003 0.000 0.686 676 G HA3 -0.030 3.931 3.960 0.003 0.000 0.686 676 G C -0.829 174.061 174.900 -0.016 0.000 1.236 676 G CA -0.485 44.552 45.100 -0.106 0.000 0.820 676 G HN 0.259 nan 8.290 nan 0.000 0.645 677 F N -1.260 118.577 119.950 -0.189 0.000 2.713 677 F HA 0.896 5.425 4.527 0.002 0.000 0.311 677 F C 0.652 176.383 175.800 -0.115 0.000 1.141 677 F CA -0.226 57.673 58.000 -0.169 0.000 0.939 677 F CB 1.096 39.940 39.000 -0.259 0.000 1.325 677 F HN 2.540 nan 8.300 nan 0.000 0.453 678 G N 1.024 109.905 108.800 0.136 0.000 2.796 678 G HA2 0.481 4.442 3.960 0.003 0.000 0.571 678 G HA3 0.481 4.442 3.960 0.003 0.000 0.571 678 G C -0.899 174.139 174.900 0.229 0.000 1.370 678 G CA -0.385 44.809 45.100 0.157 0.000 0.856 678 G HN 2.419 nan 8.290 nan 0.000 0.538 679 S N -1.548 114.275 115.700 0.204 0.000 2.596 679 S HA 0.819 5.290 4.470 0.003 0.000 0.270 679 S C -0.806 173.774 174.600 -0.034 0.000 1.155 679 S CA -0.837 57.422 58.200 0.098 0.000 0.827 679 S CB 2.085 65.312 63.200 0.046 0.000 1.130 679 S HN 1.265 nan 8.310 nan 0.000 0.467 680 L N 2.138 123.255 121.223 -0.177 0.000 2.333 680 L HA 0.591 4.933 4.340 0.003 0.000 0.269 680 L C 0.129 176.927 176.870 -0.121 0.000 1.010 680 L CA -1.010 53.715 54.840 -0.193 0.000 0.818 680 L CB 1.544 43.400 42.059 -0.339 0.000 1.306 680 L HN 0.918 nan 8.230 nan 0.000 0.430 681 N N -0.324 118.322 118.700 -0.089 0.000 2.374 681 N HA 0.063 4.804 4.740 0.003 0.000 0.284 681 N C 0.362 175.826 175.510 -0.077 0.000 1.280 681 N CA -0.449 52.561 53.050 -0.067 0.000 0.963 681 N CB 0.201 38.661 38.487 -0.045 0.000 1.141 681 N HN 0.610 nan 8.380 nan 0.000 0.565 682 D N -0.450 119.915 120.400 -0.058 0.000 2.149 682 D HA -0.228 4.414 4.640 0.003 0.000 0.198 682 D C 0.705 176.974 176.300 -0.053 0.000 0.990 682 D CA 1.383 55.352 54.000 -0.052 0.000 0.839 682 D CB -0.238 40.539 40.800 -0.038 0.000 0.948 682 D HN 0.848 nan 8.370 nan 0.000 0.460 683 E N 0.519 120.689 120.200 -0.049 0.000 2.502 683 E HA 0.183 4.534 4.350 0.003 0.000 0.194 683 E C 1.230 177.794 176.600 -0.060 0.000 1.062 683 E CA 0.468 56.840 56.400 -0.047 0.000 0.867 683 E CB -0.108 29.569 29.700 -0.038 0.000 0.888 683 E HN 0.339 nan 8.360 nan 0.000 0.510 684 G N 1.524 110.275 108.800 -0.081 0.000 2.136 684 G HA2 -0.301 3.660 3.960 0.003 0.000 0.242 684 G HA3 -0.301 3.660 3.960 0.003 0.000 0.242 684 G C -0.182 174.661 174.900 -0.096 0.000 0.989 684 G CA 0.300 45.339 45.100 -0.103 0.000 0.682 684 G HN 0.380 nan 8.290 nan 0.000 0.522 685 E N -0.390 119.764 120.200 -0.076 0.000 2.283 685 E HA 0.607 4.959 4.350 0.003 0.000 0.271 685 E C 0.725 177.293 176.600 -0.053 0.000 1.031 685 E CA 0.618 56.984 56.400 -0.056 0.000 0.868 685 E CB 1.337 31.012 29.700 -0.041 0.000 1.094 685 E HN 1.434 nan 8.360 nan 0.000 0.401 686 G N 1.426 110.211 108.800 -0.024 0.000 2.381 686 G HA2 -0.098 3.864 3.960 0.003 0.000 0.672 686 G HA3 -0.098 3.864 3.960 0.003 0.000 0.672 686 G C -1.276 173.667 174.900 0.071 0.000 1.324 686 G CA -1.013 44.093 45.100 0.010 0.000 0.975 686 G HN 0.447 nan 8.290 nan 0.000 0.593 687 E N -0.902 119.381 120.200 0.139 0.000 2.214 687 E HA 0.723 5.075 4.350 0.003 0.000 0.274 687 E C -0.935 175.895 176.600 0.383 0.000 0.977 687 E CA -0.529 56.034 56.400 0.272 0.000 0.827 687 E CB 2.356 32.250 29.700 0.323 0.000 1.130 687 E HN 0.676 nan 8.360 nan 0.000 0.394 688 F N 2.112 122.205 119.950 0.237 0.000 2.744 688 F HA 0.404 4.933 4.527 0.003 0.000 0.311 688 F C -2.226 173.618 175.800 0.075 0.000 1.144 688 F CA -0.816 57.212 58.000 0.046 0.000 0.938 688 F CB 1.443 40.444 39.000 0.001 0.000 1.292 688 F HN 0.555 nan 8.300 nan 0.000 0.444 689 W N 8.023 128.587 121.300 -1.226 0.000 2.968 689 W HA 0.320 4.982 4.660 0.003 0.000 0.337 689 W C -0.729 174.965 176.519 -1.374 0.000 1.060 689 W CA -0.778 55.883 57.345 -1.141 0.000 1.240 689 W CB 2.028 30.738 29.460 -1.251 0.000 1.370 689 W HN 0.761 nan 8.180 nan 0.000 0.459 690 L N 5.255 125.517 121.223 -1.602 0.000 2.093 690 L HA 0.259 4.601 4.340 0.003 0.000 0.208 690 L C 0.849 177.283 176.870 -0.727 0.000 1.085 690 L CA 2.613 56.778 54.840 -1.125 0.000 0.755 690 L CB -0.535 41.128 42.059 -0.659 0.000 0.904 690 L HN 0.693 nan 8.230 nan 0.000 0.435 691 G N -1.198 107.118 108.800 -0.807 0.000 3.187 691 G HA2 -0.181 3.780 3.960 0.003 0.000 0.682 691 G HA3 -0.181 3.780 3.960 0.003 0.000 0.682 691 G C -0.012 174.708 174.900 -0.299 0.000 1.266 691 G CA -0.133 44.794 45.100 -0.288 0.000 0.902 691 G HN 0.074 nan 8.290 nan 0.000 0.589 692 N N 0.649 119.154 118.700 -0.325 0.000 2.223 692 N HA -0.084 4.658 4.740 0.003 0.000 0.185 692 N C 1.691 176.862 175.510 -0.565 0.000 1.016 692 N CA 1.446 54.081 53.050 -0.693 0.000 0.863 692 N CB -0.018 37.474 38.487 -1.659 0.000 0.983 692 N HN 0.715 nan 8.380 nan 0.000 0.429 693 D N -0.509 119.712 120.400 -0.299 0.000 2.117 693 D HA -0.116 4.526 4.640 0.003 0.000 0.197 693 D C 1.668 177.970 176.300 0.004 0.000 0.987 693 D CA 0.934 54.931 54.000 -0.005 0.000 0.829 693 D CB -0.011 40.825 40.800 0.061 0.000 0.961 693 D HN 0.245 nan 8.370 nan 0.000 0.460 694 Y N -0.389 119.851 120.300 -0.100 0.000 2.242 694 Y HA -0.083 4.469 4.550 0.002 0.000 0.291 694 Y C 1.953 177.799 175.900 -0.089 0.000 1.137 694 Y CA 0.516 58.565 58.100 -0.086 0.000 1.181 694 Y CB -0.047 38.345 38.460 -0.113 0.000 0.989 694 Y HN 0.030 nan 8.280 nan 0.000 0.527 695 L N -0.739 120.489 121.223 0.008 0.000 2.046 695 L HA -0.247 4.095 4.340 0.003 0.000 0.208 695 L C 2.317 179.191 176.870 0.005 0.000 1.077 695 L CA 2.018 56.850 54.840 -0.013 0.000 0.747 695 L CB -1.232 40.793 42.059 -0.057 0.000 0.896 695 L HN 0.307 nan 8.230 nan 0.000 0.432 696 H N -1.095 117.945 119.070 -0.050 0.000 2.321 696 H HA -0.187 4.370 4.556 0.003 0.000 0.300 696 H C 2.070 177.380 175.328 -0.030 0.000 1.087 696 H CA 2.076 58.126 56.048 0.004 0.000 1.319 696 H CB -0.253 29.588 29.762 0.131 0.000 1.379 696 H HN 0.172 nan 8.280 nan 0.000 0.501 697 L N 0.188 121.304 121.223 -0.177 0.000 1.989 697 L HA -0.134 4.207 4.340 0.003 0.000 0.211 697 L C 2.152 178.909 176.870 -0.188 0.000 1.071 697 L CA 1.767 56.462 54.840 -0.242 0.000 0.749 697 L CB -0.667 41.248 42.059 -0.239 0.000 0.890 697 L HN 0.408 nan 8.230 nan 0.000 0.431 698 L N -1.588 119.579 121.223 -0.094 0.000 2.376 698 L HA -0.101 4.240 4.340 0.003 0.000 0.219 698 L C 1.799 178.636 176.870 -0.054 0.000 1.133 698 L CA 1.128 55.947 54.840 -0.035 0.000 0.816 698 L CB -0.523 41.572 42.059 0.060 0.000 0.933 698 L HN 0.292 nan 8.230 nan 0.000 0.449 699 T N -1.876 112.613 114.554 -0.107 0.000 3.044 699 T HA 0.014 4.365 4.350 0.003 0.000 0.260 699 T C 1.599 176.208 174.700 -0.151 0.000 1.019 699 T CA -0.009 62.020 62.100 -0.119 0.000 0.921 699 T CB 0.365 69.117 68.868 -0.193 0.000 1.053 699 T HN 0.216 nan 8.240 nan 0.000 0.533 700 Q N 0.750 120.428 119.800 -0.203 0.000 2.173 700 Q HA -0.093 4.249 4.340 0.003 0.000 0.208 700 Q C 1.580 177.513 176.000 -0.112 0.000 0.989 700 Q CA 1.509 57.188 55.803 -0.207 0.000 0.872 700 Q CB 0.041 28.634 28.738 -0.243 0.000 0.909 700 Q HN 0.118 nan 8.270 nan 0.000 0.420 701 R N -0.743 119.702 120.500 -0.091 0.000 2.480 701 R HA 0.220 4.561 4.340 0.003 0.000 0.277 701 R C -0.525 175.743 176.300 -0.054 0.000 1.008 701 R CA 0.534 56.597 56.100 -0.062 0.000 1.090 701 R CB 0.765 31.031 30.300 -0.057 0.000 1.234 701 R HN 0.340 nan 8.270 nan 0.000 0.549 702 G N -0.561 108.205 108.800 -0.058 0.000 2.730 702 G HA2 -0.088 3.873 3.960 0.003 0.000 0.686 702 G HA3 -0.088 3.873 3.960 0.003 0.000 0.686 702 G C -0.625 174.254 174.900 -0.034 0.000 1.343 702 G CA -0.419 44.655 45.100 -0.043 0.000 0.826 702 G HN 0.479 nan 8.290 nan 0.000 0.582 703 S N -2.142 113.559 115.700 0.001 0.000 2.636 703 S HA 0.767 5.239 4.470 0.003 0.000 0.268 703 S C -0.952 173.690 174.600 0.071 0.000 1.159 703 S CA -0.190 58.035 58.200 0.042 0.000 0.815 703 S CB 1.819 65.109 63.200 0.150 0.000 1.130 703 S HN 1.928 nan 8.310 nan 0.000 0.471 704 V N 1.746 121.719 119.914 0.098 0.000 2.398 704 V HA 0.613 4.735 4.120 0.003 0.000 0.286 704 V C -0.474 175.821 176.094 0.335 0.000 1.026 704 V CA -0.622 61.802 62.300 0.206 0.000 0.868 704 V CB 1.033 32.962 31.823 0.177 0.000 0.982 704 V HN 0.843 nan 8.190 nan 0.000 0.443 705 L N 5.765 127.166 121.223 0.298 0.000 2.289 705 L HA 0.630 4.972 4.340 0.003 0.000 0.285 705 L C -0.093 176.867 176.870 0.149 0.000 1.049 705 L CA -0.016 54.895 54.840 0.118 0.000 0.804 705 L CB 1.096 42.989 42.059 -0.277 0.000 1.195 705 L HN 0.724 nan 8.230 nan 0.000 0.428 706 R N 4.274 124.764 120.500 -0.017 0.000 2.437 706 R HA 0.681 5.022 4.340 0.003 0.000 0.310 706 R C -1.800 174.382 176.300 -0.196 0.000 0.955 706 R CA -0.666 55.315 56.100 -0.197 0.000 0.851 706 R CB 1.535 31.422 30.300 -0.688 0.000 1.161 706 R HN 0.592 nan 8.270 nan 0.000 0.446 707 V N 4.208 124.055 119.914 -0.113 0.000 2.427 707 V HA 0.327 4.449 4.120 0.003 0.000 0.286 707 V C -0.319 175.634 176.094 -0.234 0.000 1.034 707 V CA -0.514 61.689 62.300 -0.161 0.000 0.893 707 V CB 1.623 33.332 31.823 -0.190 0.000 0.982 707 V HN 0.818 nan 8.190 nan 0.000 0.452 708 E N 4.778 124.842 120.200 -0.227 0.000 2.210 708 E HA 0.684 5.036 4.350 0.003 0.000 0.266 708 E C -1.393 175.077 176.600 -0.217 0.000 0.883 708 E CA -0.574 55.694 56.400 -0.221 0.000 0.761 708 E CB 2.341 31.922 29.700 -0.199 0.000 1.156 708 E HN 0.505 nan 8.360 nan 0.000 0.412 709 L N 2.103 123.165 121.223 -0.269 0.000 2.354 709 L HA 0.557 4.899 4.340 0.003 0.000 0.269 709 L C -0.414 176.411 176.870 -0.075 0.000 1.005 709 L CA -0.775 53.951 54.840 -0.190 0.000 0.819 709 L CB 1.864 43.719 42.059 -0.339 0.000 1.311 709 L HN 0.462 nan 8.230 nan 0.000 0.423 710 E N 1.116 121.345 120.200 0.049 0.000 2.278 710 E HA 0.273 4.624 4.350 0.003 0.000 0.272 710 E C -1.619 175.066 176.600 0.141 0.000 0.890 710 E CA -0.836 55.615 56.400 0.086 0.000 0.770 710 E CB 2.557 32.251 29.700 -0.010 0.000 1.212 710 E HN 0.613 nan 8.360 nan 0.000 0.415 711 D N 0.841 121.375 120.400 0.223 0.000 2.506 711 D HA 0.109 4.751 4.640 0.003 0.000 0.272 711 D C 0.098 176.513 176.300 0.191 0.000 1.214 711 D CA -0.658 53.504 54.000 0.270 0.000 1.067 711 D CB 0.440 41.339 40.800 0.164 0.000 1.117 711 D HN 0.466 nan 8.370 nan 0.000 0.578 712 W N -0.978 120.479 121.300 0.262 0.000 3.345 712 W HA 0.451 5.113 4.660 0.002 0.000 0.282 712 W C 1.223 177.817 176.519 0.125 0.000 1.302 712 W CA 0.075 57.514 57.345 0.156 0.000 1.724 712 W CB -0.040 29.478 29.460 0.096 0.000 1.104 712 W HN 0.531 nan 8.180 nan 0.000 0.694 713 A N -0.532 122.464 122.820 0.293 0.000 2.503 713 A HA 0.585 4.907 4.320 0.003 0.000 0.263 713 A C 1.749 179.407 177.584 0.124 0.000 1.258 713 A CA 0.483 52.632 52.037 0.186 0.000 0.936 713 A CB -0.376 18.716 19.000 0.153 0.000 1.070 713 A HN 0.461 nan 8.150 nan 0.000 0.522 714 G N 0.012 108.880 108.800 0.114 0.000 2.179 714 G HA2 -0.258 3.704 3.960 0.003 0.000 0.260 714 G HA3 -0.258 3.704 3.960 0.003 0.000 0.260 714 G C 0.024 174.977 174.900 0.089 0.000 0.977 714 G CA 0.129 45.276 45.100 0.079 0.000 0.641 714 G HN 0.520 nan 8.290 nan 0.000 0.533 715 N N 1.335 120.106 118.700 0.119 0.000 2.482 715 N HA 0.442 5.183 4.740 0.003 0.000 0.260 715 N C 0.067 175.714 175.510 0.229 0.000 1.236 715 N CA 0.506 53.655 53.050 0.165 0.000 0.938 715 N CB 0.727 39.328 38.487 0.191 0.000 1.128 715 N HN 0.639 nan 8.380 nan 0.000 0.448 716 E N -0.084 120.211 120.200 0.159 0.000 2.317 716 E HA 0.774 5.125 4.350 0.003 0.000 0.270 716 E C -1.080 175.426 176.600 -0.156 0.000 0.885 716 E CA -1.049 55.363 56.400 0.020 0.000 0.760 716 E CB 2.190 31.878 29.700 -0.020 0.000 1.227 716 E HN 0.629 nan 8.360 nan 0.000 0.434 717 A N 1.519 124.081 122.820 -0.430 0.000 2.594 717 A HA 0.762 5.083 4.320 0.003 0.000 0.291 717 A C -1.941 175.407 177.584 -0.393 0.000 1.105 717 A CA -0.723 50.979 52.037 -0.559 0.000 0.694 717 A CB 1.089 19.331 19.000 -1.263 0.000 1.291 717 A HN 0.658 nan 8.150 nan 0.000 0.410 718 Y N -1.877 118.171 120.300 -0.419 0.000 2.615 718 Y HA 0.886 5.439 4.550 0.004 0.000 0.341 718 Y C -0.575 175.137 175.900 -0.313 0.000 1.089 718 Y CA -0.972 56.903 58.100 -0.375 0.000 1.049 718 Y CB 1.292 39.575 38.460 -0.295 0.000 1.296 718 Y HN 1.561 nan 8.280 nan 0.000 0.470 719 A N 1.624 124.284 122.820 -0.266 0.000 2.488 719 A HA 0.679 5.001 4.320 0.003 0.000 0.298 719 A C -1.638 175.912 177.584 -0.058 0.000 1.044 719 A CA -0.810 51.094 52.037 -0.221 0.000 0.693 719 A CB 1.640 20.693 19.000 0.088 0.000 1.272 719 A HN 0.785 nan 8.150 nan 0.000 0.402 720 E N 0.546 120.620 120.200 -0.210 0.000 2.238 720 E HA 0.645 4.997 4.350 0.003 0.000 0.267 720 E C -1.794 174.654 176.600 -0.254 0.000 0.887 720 E CA -0.358 56.007 56.400 -0.058 0.000 0.769 720 E CB 2.182 31.919 29.700 0.062 0.000 1.187 720 E HN 0.608 nan 8.360 nan 0.000 0.416 721 Y N -0.555 119.848 120.300 0.171 0.000 2.615 721 Y HA 0.261 4.812 4.550 0.002 0.000 0.341 721 Y C -0.160 175.950 175.900 0.350 0.000 1.089 721 Y CA -0.858 57.376 58.100 0.223 0.000 1.049 721 Y CB 1.500 40.089 38.460 0.214 0.000 1.296 721 Y HN 0.467 nan 8.280 nan 0.000 0.470 722 H N 1.352 120.616 119.070 0.324 0.000 2.646 722 H HA 0.319 4.876 4.556 0.003 0.000 0.325 722 H C -1.405 174.113 175.328 0.316 0.000 1.075 722 H CA -0.270 55.932 56.048 0.256 0.000 1.421 722 H CB 1.062 30.925 29.762 0.167 0.000 1.461 722 H HN 0.443 nan 8.280 nan 0.000 0.525 723 F N 3.299 123.353 119.950 0.175 0.000 2.578 723 F HA 0.500 5.029 4.527 0.002 0.000 0.311 723 F C -1.155 174.662 175.800 0.028 0.000 1.094 723 F CA -0.902 57.141 58.000 0.072 0.000 0.923 723 F CB 1.591 40.627 39.000 0.060 0.000 1.230 723 F HN 0.439 nan 8.300 nan 0.000 0.450 724 R N 4.291 124.547 120.500 -0.406 0.000 2.626 724 R HA 0.789 5.131 4.340 0.003 0.000 0.274 724 R C -2.288 173.667 176.300 -0.575 0.000 1.031 724 R CA -0.741 55.083 56.100 -0.459 0.000 0.898 724 R CB 2.288 32.492 30.300 -0.160 0.000 1.222 724 R HN 0.611 nan 8.270 nan 0.000 0.455 725 V N 2.542 122.211 119.914 -0.408 0.000 2.628 725 V HA 0.599 4.721 4.120 0.003 0.000 0.306 725 V C 0.713 176.892 176.094 0.142 0.000 1.045 725 V CA -0.418 61.797 62.300 -0.142 0.000 0.905 725 V CB 1.808 33.569 31.823 -0.104 0.000 0.997 725 V HN 0.967 nan 8.190 nan 0.000 0.436 726 G N 2.309 111.209 108.800 0.166 0.000 2.588 726 G HA2 0.438 4.399 3.960 0.003 0.000 0.278 726 G HA3 0.438 4.399 3.960 0.003 0.000 0.278 726 G C 0.380 175.223 174.900 -0.096 0.000 1.307 726 G CA 0.246 45.419 45.100 0.122 0.000 1.016 726 G HN 0.943 nan 8.290 nan 0.000 0.503 727 S N -1.642 113.790 115.700 -0.447 0.000 2.617 727 S HA 0.105 4.577 4.470 0.003 0.000 0.259 727 S C 1.254 175.521 174.600 -0.555 0.000 1.301 727 S CA 0.558 58.304 58.200 -0.757 0.000 0.984 727 S CB 1.382 64.297 63.200 -0.475 0.000 0.954 727 S HN 0.753 nan 8.310 nan 0.000 0.572 728 E N 0.766 120.567 120.200 -0.664 0.000 2.058 728 E HA -0.166 4.185 4.350 0.003 0.000 0.194 728 E C 2.179 178.578 176.600 -0.335 0.000 0.997 728 E CA 1.265 57.191 56.400 -0.789 0.000 0.801 728 E CB -0.646 28.825 29.700 -0.382 0.000 0.746 728 E HN 0.834 nan 8.360 nan 0.000 0.450 729 A N 0.719 123.416 122.820 -0.205 0.000 2.070 729 A HA -0.174 4.148 4.320 0.003 0.000 0.220 729 A C 1.617 179.143 177.584 -0.097 0.000 1.159 729 A CA 1.344 53.308 52.037 -0.121 0.000 0.656 729 A CB -0.337 18.612 19.000 -0.084 0.000 0.800 729 A HN 0.301 nan 8.150 nan 0.000 0.453 730 E N -1.113 119.022 120.200 -0.107 0.000 2.476 730 E HA 0.281 4.633 4.350 0.003 0.000 0.191 730 E C 0.981 177.592 176.600 0.019 0.000 1.064 730 E CA 0.177 56.553 56.400 -0.040 0.000 0.866 730 E CB -0.194 29.485 29.700 -0.035 0.000 0.952 730 E HN 0.675 nan 8.360 nan 0.000 0.492 731 G N 1.248 110.047 108.800 -0.002 0.000 2.225 731 G HA2 -0.353 3.608 3.960 0.003 0.000 0.267 731 G HA3 -0.353 3.608 3.960 0.003 0.000 0.267 731 G C -0.074 175.057 174.900 0.385 0.000 1.024 731 G CA 0.323 45.549 45.100 0.210 0.000 0.784 731 G HN 0.384 nan 8.290 nan 0.000 0.507 732 Y N -3.122 117.326 120.300 0.246 0.000 3.305 732 Y HA -0.160 4.391 4.550 0.002 0.000 0.212 732 Y C 1.664 177.779 175.900 0.359 0.000 1.248 732 Y CA 0.732 58.956 58.100 0.208 0.000 1.359 732 Y CB -2.131 36.398 38.460 0.114 0.000 1.407 732 Y HN 1.557 nan 8.280 nan 0.000 0.572 733 A N 0.203 123.243 122.820 0.367 0.000 2.483 733 A HA 0.401 4.723 4.320 0.003 0.000 0.238 733 A C 0.194 177.867 177.584 0.149 0.000 1.070 733 A CA -0.271 51.958 52.037 0.319 0.000 0.770 733 A CB 0.350 19.456 19.000 0.178 0.000 1.008 733 A HN 0.489 nan 8.150 nan 0.000 0.497 734 L N 2.029 123.216 121.223 -0.059 0.000 2.305 734 L HA 0.339 4.680 4.340 0.003 0.000 0.281 734 L C -0.081 176.667 176.870 -0.204 0.000 1.085 734 L CA 0.414 55.003 54.840 -0.419 0.000 0.813 734 L CB 0.914 42.402 42.059 -0.950 0.000 1.157 734 L HN 0.722 nan 8.230 nan 0.000 0.436 735 Q N 6.361 126.051 119.800 -0.183 0.000 2.327 735 Q HA 0.606 4.947 4.340 0.003 0.000 0.270 735 Q C -1.172 174.815 176.000 -0.022 0.000 1.022 735 Q CA -0.817 54.941 55.803 -0.076 0.000 0.773 735 Q CB 2.069 30.785 28.738 -0.038 0.000 1.251 735 Q HN 0.512 nan 8.270 nan 0.000 0.457 736 V N -0.787 119.132 119.914 0.009 0.000 2.876 736 V HA 0.938 5.060 4.120 0.003 0.000 0.312 736 V C -0.227 175.966 176.094 0.164 0.000 1.085 736 V CA -0.622 61.732 62.300 0.091 0.000 0.945 736 V CB 1.657 33.429 31.823 -0.085 0.000 1.017 736 V HN 0.944 nan 8.190 nan 0.000 0.428 737 S N 0.931 116.791 115.700 0.266 0.000 2.752 737 S HA 0.713 5.185 4.470 0.003 0.000 0.284 737 S C -0.077 174.642 174.600 0.199 0.000 1.189 737 S CA -0.113 58.215 58.200 0.213 0.000 0.835 737 S CB 1.260 64.527 63.200 0.112 0.000 1.192 737 S HN 2.201 nan 8.310 nan 0.000 0.506 738 S N -0.323 115.408 115.700 0.052 0.000 3.706 738 S HA -0.191 4.281 4.470 0.003 0.000 0.363 738 S C -0.260 174.308 174.600 -0.052 0.000 0.999 738 S CA 0.756 58.904 58.200 -0.087 0.000 1.143 738 S CB -2.459 60.461 63.200 -0.466 0.000 0.902 738 S HN 1.211 nan 8.310 nan 0.000 0.476 739 Y N 1.910 122.142 120.300 -0.113 0.000 2.805 739 Y HA 0.321 4.874 4.550 0.004 0.000 0.337 739 Y C 0.392 176.154 175.900 -0.230 0.000 1.252 739 Y CA 0.833 58.731 58.100 -0.337 0.000 1.515 739 Y CB 0.447 38.779 38.460 -0.212 0.000 1.305 739 Y HN 0.493 nan 8.280 nan 0.000 0.600 740 E N 3.818 123.294 120.200 -1.207 0.000 2.366 740 E HA 0.609 4.960 4.350 0.003 0.000 0.278 740 E C -0.851 175.011 176.600 -1.231 0.000 0.923 740 E CA -0.234 55.585 56.400 -0.969 0.000 0.761 740 E CB 1.775 31.248 29.700 -0.379 0.000 1.231 740 E HN 1.073 nan 8.360 nan 0.000 0.443 741 G N 0.611 108.856 108.800 -0.926 0.000 2.362 741 G HA2 0.004 3.966 3.960 0.003 0.000 0.288 741 G HA3 0.004 3.966 3.960 0.003 0.000 0.288 741 G C -0.257 174.287 174.900 -0.592 0.000 1.305 741 G CA 0.096 44.607 45.100 -0.982 0.000 0.910 741 G HN 0.399 nan 8.290 nan 0.000 0.518 742 T N -0.098 114.055 114.554 -0.669 0.000 2.975 742 T HA 0.450 4.801 4.350 0.003 0.000 0.261 742 T C 2.037 176.620 174.700 -0.195 0.000 0.984 742 T CA 1.603 63.514 62.100 -0.314 0.000 0.911 742 T CB 0.062 68.692 68.868 -0.397 0.000 1.127 742 T HN 1.290 nan 8.240 nan 0.000 0.514 743 A N 0.790 123.466 122.820 -0.240 0.000 2.169 743 A HA 0.607 4.929 4.320 0.003 0.000 0.212 743 A C 1.284 179.003 177.584 0.226 0.000 1.153 743 A CA 0.767 52.709 52.037 -0.158 0.000 0.756 743 A CB -0.605 18.102 19.000 -0.490 0.000 0.813 743 A HN 0.867 nan 8.150 nan 0.000 0.471 744 G N -0.621 108.341 108.800 0.270 0.000 2.692 744 G HA2 -0.021 3.941 3.960 0.003 0.000 0.686 744 G HA3 -0.021 3.941 3.960 0.003 0.000 0.686 744 G C -0.813 174.128 174.900 0.069 0.000 1.243 744 G CA -0.115 45.086 45.100 0.169 0.000 0.782 744 G HN 0.310 nan 8.290 nan 0.000 0.625 745 D N 1.207 121.343 120.400 -0.439 0.000 2.517 745 D HA 0.556 5.198 4.640 0.003 0.000 0.220 745 D C 1.343 177.570 176.300 -0.122 0.000 1.158 745 D CA 0.600 54.307 54.000 -0.488 0.000 0.992 745 D CB 0.403 40.660 40.800 -0.904 0.000 1.058 745 D HN 0.882 nan 8.370 nan 0.000 0.516 746 A N 3.631 126.385 122.820 -0.109 0.000 2.123 746 A HA 0.028 4.350 4.320 0.003 0.000 0.214 746 A C 2.067 179.536 177.584 -0.192 0.000 1.152 746 A CA 0.396 52.219 52.037 -0.357 0.000 0.728 746 A CB -0.077 18.284 19.000 -1.065 0.000 0.814 746 A HN 0.601 nan 8.150 nan 0.000 0.464 747 L N -0.978 120.202 121.223 -0.071 0.000 2.102 747 L HA 0.008 4.350 4.340 0.003 0.000 0.202 747 L C 2.319 179.211 176.870 0.038 0.000 1.076 747 L CA 0.971 55.804 54.840 -0.010 0.000 0.761 747 L CB -0.388 41.517 42.059 -0.257 0.000 0.921 747 L HN 0.335 nan 8.230 nan 0.000 0.444 748 I N -0.694 119.921 120.570 0.074 0.000 2.364 748 I HA -0.119 4.052 4.170 0.003 0.000 0.241 748 I C 2.314 178.435 176.117 0.008 0.000 1.082 748 I CA 0.702 62.037 61.300 0.059 0.000 1.401 748 I CB -0.157 37.923 38.000 0.133 0.000 1.126 748 I HN 0.166 nan 8.210 nan 0.000 0.429 749 E N 1.261 121.449 120.200 -0.020 0.000 2.358 749 E HA 0.093 4.445 4.350 0.003 0.000 0.195 749 E C 1.289 177.854 176.600 -0.059 0.000 1.010 749 E CA 0.782 57.155 56.400 -0.045 0.000 0.856 749 E CB -0.248 29.415 29.700 -0.062 0.000 0.795 749 E HN 0.524 nan 8.360 nan 0.000 0.504 750 G N 1.423 110.183 108.800 -0.068 0.000 2.525 750 G HA2 -0.291 3.671 3.960 0.003 0.000 0.248 750 G HA3 -0.291 3.671 3.960 0.003 0.000 0.248 750 G C -0.078 174.776 174.900 -0.077 0.000 1.238 750 G CA 0.096 45.146 45.100 -0.083 0.000 0.926 750 G HN 0.351 nan 8.290 nan 0.000 0.574 751 S N -0.145 115.518 115.700 -0.063 0.000 2.452 751 S HA 0.466 4.937 4.470 0.003 0.000 0.284 751 S C 1.819 176.398 174.600 -0.036 0.000 1.171 751 S CA 0.307 58.480 58.200 -0.044 0.000 1.064 751 S CB 1.161 64.342 63.200 -0.031 0.000 0.967 751 S HN 1.777 nan 8.310 nan 0.000 0.484 752 V N 4.602 124.499 119.914 -0.028 0.000 2.380 752 V HA -0.174 3.947 4.120 0.003 0.000 0.251 752 V C 2.324 178.404 176.094 -0.023 0.000 1.063 752 V CA 2.029 64.314 62.300 -0.025 0.000 1.055 752 V CB -1.226 30.588 31.823 -0.015 0.000 0.657 752 V HN 0.877 nan 8.190 nan 0.000 0.455 753 E N 0.409 120.599 120.200 -0.017 0.000 2.046 753 E HA -0.146 4.206 4.350 0.003 0.000 0.190 753 E C 2.225 178.816 176.600 -0.015 0.000 0.982 753 E CA 1.372 57.764 56.400 -0.014 0.000 0.800 753 E CB -0.124 29.572 29.700 -0.008 0.000 0.756 753 E HN 0.728 nan 8.360 nan 0.000 0.449 754 E N 0.213 120.404 120.200 -0.015 0.000 2.447 754 E HA 0.138 4.489 4.350 0.003 0.000 0.195 754 E C 0.770 177.350 176.600 -0.034 0.000 1.028 754 E CA 0.430 56.824 56.400 -0.009 0.000 0.876 754 E CB 0.798 30.504 29.700 0.010 0.000 0.885 754 E HN 0.197 nan 8.360 nan 0.000 0.500 755 G N 0.990 109.759 108.800 -0.050 0.000 2.721 755 G HA2 -0.126 3.835 3.960 0.003 0.000 0.686 755 G HA3 -0.126 3.835 3.960 0.003 0.000 0.686 755 G C 0.590 175.438 174.900 -0.085 0.000 1.236 755 G CA -0.321 44.731 45.100 -0.080 0.000 0.786 755 G HN 0.216 nan 8.290 nan 0.000 0.616 756 A N 0.474 123.242 122.820 -0.088 0.000 1.930 756 A HA 0.117 4.438 4.320 0.003 0.000 0.217 756 A C 2.150 179.680 177.584 -0.090 0.000 1.175 756 A CA 2.348 54.338 52.037 -0.079 0.000 0.627 756 A CB -0.356 18.607 19.000 -0.062 0.000 0.815 756 A HN 1.173 nan 8.150 nan 0.000 0.443 757 E N -0.700 119.412 120.200 -0.146 0.000 2.114 757 E HA -0.200 4.152 4.350 0.003 0.000 0.199 757 E C 1.159 177.726 176.600 -0.054 0.000 1.008 757 E CA 1.691 57.981 56.400 -0.183 0.000 0.810 757 E CB -0.325 29.135 29.700 -0.399 0.000 0.739 757 E HN 0.700 nan 8.360 nan 0.000 0.456 758 Y N -1.441 118.819 120.300 -0.067 0.000 2.442 758 Y HA 0.216 4.765 4.550 -0.001 0.000 0.250 758 Y C 1.776 177.596 175.900 -0.134 0.000 1.113 758 Y CA 1.035 59.084 58.100 -0.085 0.000 1.273 758 Y CB 0.172 38.583 38.460 -0.082 0.000 1.138 758 Y HN 0.190 nan 8.280 nan 0.000 0.522 759 T N -5.118 109.427 114.554 -0.015 0.000 3.043 759 T HA 0.190 4.542 4.350 0.003 0.000 0.272 759 T C 0.719 175.236 174.700 -0.304 0.000 0.990 759 T CA -0.078 61.932 62.100 -0.149 0.000 0.897 759 T CB -0.108 68.706 68.868 -0.089 0.000 1.111 759 T HN -0.030 nan 8.240 nan 0.000 0.529 760 S N 1.048 116.627 115.700 -0.201 0.000 2.537 760 S HA 0.087 4.559 4.470 0.003 0.000 0.286 760 S C 0.820 175.241 174.600 -0.299 0.000 1.299 760 S CA -0.347 57.745 58.200 -0.181 0.000 1.067 760 S CB 0.077 63.231 63.200 -0.077 0.000 0.864 760 S HN 0.454 nan 8.310 nan 0.000 0.494 761 H N 2.797 121.868 119.070 0.001 0.000 2.592 761 H HA 0.143 4.701 4.556 0.004 0.000 0.265 761 H C 0.573 175.882 175.328 -0.031 0.000 0.955 761 H CA 0.006 56.065 56.048 0.018 0.000 1.175 761 H CB -0.121 29.645 29.762 0.006 0.000 1.433 761 H HN 0.513 nan 8.280 nan 0.000 0.537 762 N N 2.006 120.725 118.700 0.032 0.000 2.454 762 N HA -0.110 4.632 4.740 0.003 0.000 0.260 762 N C 0.426 175.944 175.510 0.012 0.000 1.218 762 N CA 0.412 53.458 53.050 -0.007 0.000 0.904 762 N CB 0.115 38.603 38.487 0.002 0.000 1.065 762 N HN 0.178 nan 8.380 nan 0.000 0.462 763 N N 0.549 119.252 118.700 0.004 0.000 2.909 763 N HA -0.186 4.556 4.740 0.003 0.000 0.242 763 N C -0.697 174.865 175.510 0.087 0.000 0.975 763 N CA 0.716 53.788 53.050 0.038 0.000 0.921 763 N CB -0.850 37.661 38.487 0.039 0.000 1.112 763 N HN 0.530 nan 8.380 nan 0.000 0.581 764 M N 1.079 120.752 119.600 0.121 0.000 2.247 764 M HA 0.173 4.655 4.480 0.003 0.000 0.326 764 M C 1.169 177.654 176.300 0.309 0.000 1.134 764 M CA 0.211 55.633 55.300 0.203 0.000 1.136 764 M CB 0.422 33.164 32.600 0.237 0.000 1.454 764 M HN -0.003 nan 8.290 nan 0.000 0.467 765 Q N 0.233 120.216 119.800 0.306 0.000 2.417 765 Q HA 0.242 4.584 4.340 0.003 0.000 0.241 765 Q C -0.971 175.299 176.000 0.451 0.000 1.008 765 Q CA -0.169 55.862 55.803 0.380 0.000 0.901 765 Q CB 0.717 29.618 28.738 0.272 0.000 1.259 765 Q HN 0.449 nan 8.270 nan 0.000 0.489 766 F N 0.857 120.983 119.950 0.293 0.000 2.427 766 F HA 0.164 4.693 4.527 0.004 0.000 0.352 766 F C -0.372 175.562 175.800 0.223 0.000 1.100 766 F CA 0.232 58.201 58.000 -0.051 0.000 1.191 766 F CB 0.808 39.685 39.000 -0.204 0.000 1.128 766 F HN 0.283 nan 8.300 nan 0.000 0.533 767 S N 2.807 118.427 115.700 -0.133 0.000 2.536 767 S HA 0.678 5.150 4.470 0.003 0.000 0.298 767 S C -0.446 174.159 174.600 0.009 0.000 1.083 767 S CA -0.736 57.540 58.200 0.127 0.000 0.995 767 S CB 1.845 65.162 63.200 0.195 0.000 1.058 767 S HN 0.759 nan 8.310 nan 0.000 0.488 768 T N -0.910 113.750 114.554 0.177 0.000 2.907 768 T HA 0.546 4.898 4.350 0.003 0.000 0.290 768 T C 0.927 175.673 174.700 0.077 0.000 1.066 768 T CA -0.947 61.212 62.100 0.099 0.000 1.012 768 T CB 0.433 69.384 68.868 0.138 0.000 1.184 768 T HN 0.454 nan 8.240 nan 0.000 0.522 769 F N 0.932 120.958 119.950 0.126 0.000 2.216 769 F HA 0.021 4.549 4.527 0.002 0.000 0.300 769 F C 1.476 177.319 175.800 0.071 0.000 1.085 769 F CA 1.310 59.358 58.000 0.079 0.000 1.326 769 F CB -0.903 38.142 39.000 0.075 0.000 1.027 769 F HN 0.564 nan 8.300 nan 0.000 0.497 770 D N 0.141 120.284 120.400 -0.428 0.000 2.339 770 D HA 0.049 4.691 4.640 0.003 0.000 0.217 770 D C 0.467 176.695 176.300 -0.120 0.000 1.050 770 D CA 0.018 53.893 54.000 -0.208 0.000 0.856 770 D CB -0.308 40.287 40.800 -0.341 0.000 0.922 770 D HN 0.481 nan 8.370 nan 0.000 0.518 771 R N 0.769 121.222 120.500 -0.079 0.000 2.984 771 R HA 0.093 4.435 4.340 0.003 0.000 0.252 771 R C -1.733 174.542 176.300 -0.042 0.000 1.842 771 R CA -0.469 55.549 56.100 -0.136 0.000 1.389 771 R CB 0.298 30.376 30.300 -0.370 0.000 1.454 771 R HN -0.154 nan 8.270 nan 0.000 0.578 772 D N 2.075 122.459 120.400 -0.026 0.000 2.339 772 D HA 0.256 4.897 4.640 0.003 0.000 0.241 772 D C -0.187 176.119 176.300 0.009 0.000 1.183 772 D CA -0.060 53.950 54.000 0.017 0.000 0.859 772 D CB 1.653 42.457 40.800 0.006 0.000 1.067 772 D HN 0.509 nan 8.370 nan 0.000 0.484 773 A N 3.858 126.710 122.820 0.054 0.000 2.616 773 A HA 0.248 4.569 4.320 0.003 0.000 0.294 773 A C 0.149 177.797 177.584 0.107 0.000 1.091 773 A CA -0.538 51.534 52.037 0.058 0.000 0.971 773 A CB -0.166 18.867 19.000 0.055 0.000 1.222 773 A HN 0.595 nan 8.150 nan 0.000 0.521 774 D N -1.179 119.294 120.400 0.121 0.000 2.440 774 D HA 0.189 4.831 4.640 0.003 0.000 0.269 774 D C 0.567 176.948 176.300 0.134 0.000 1.249 774 D CA -0.260 53.835 54.000 0.159 0.000 1.055 774 D CB 0.455 41.368 40.800 0.188 0.000 1.104 774 D HN -0.036 nan 8.370 nan 0.000 0.561 775 Q N -1.623 118.261 119.800 0.140 0.000 2.246 775 Q HA 0.123 4.465 4.340 0.003 0.000 0.202 775 Q C -0.752 175.340 176.000 0.154 0.000 0.883 775 Q CA -0.251 55.623 55.803 0.117 0.000 0.952 775 Q CB -0.095 28.701 28.738 0.096 0.000 1.078 775 Q HN 0.507 nan 8.270 nan 0.000 0.493 776 W N 2.923 124.188 121.300 -0.058 0.000 2.512 776 W HA 0.160 4.821 4.660 0.003 0.000 0.335 776 W C 1.370 177.852 176.519 -0.063 0.000 1.088 776 W CA -1.404 55.889 57.345 -0.088 0.000 1.236 776 W CB 1.030 30.434 29.460 -0.094 0.000 1.307 776 W HN 0.092 nan 8.180 nan 0.000 0.567 777 E N 1.497 121.657 120.200 -0.068 0.000 2.267 777 E HA -0.201 4.151 4.350 0.003 0.000 0.197 777 E C -0.265 175.967 176.600 -0.612 0.000 0.998 777 E CA 1.325 57.556 56.400 -0.282 0.000 0.830 777 E CB 0.295 29.878 29.700 -0.195 0.000 0.751 777 E HN 0.570 nan 8.360 nan 0.000 0.491 778 E N 0.265 119.641 120.200 -1.373 0.000 2.819 778 E HA 0.241 4.592 4.350 0.003 0.000 0.241 778 E C -0.597 175.613 176.600 -0.650 0.000 0.987 778 E CA -0.744 54.907 56.400 -1.250 0.000 1.024 778 E CB 0.640 29.098 29.700 -2.069 0.000 1.448 778 E HN -0.037 nan 8.360 nan 0.000 0.484 779 N N 0.386 118.827 118.700 -0.431 0.000 2.699 779 N HA 0.108 4.850 4.740 0.003 0.000 0.232 779 N C -0.032 175.538 175.510 0.100 0.000 1.027 779 N CA -0.141 52.859 53.050 -0.083 0.000 0.920 779 N CB -0.009 38.429 38.487 -0.081 0.000 1.148 779 N HN 0.432 nan 8.380 nan 0.000 0.509 780 c N 2.065 120.782 118.600 0.195 0.000 2.393 780 c HA -0.187 4.384 4.570 0.003 0.000 0.276 780 c C 2.602 176.481 174.090 -0.350 0.000 1.215 780 c CA 1.469 57.755 56.329 -0.071 0.000 1.743 780 c CB -1.242 40.891 42.510 -0.629 0.000 2.044 780 c HN 0.831 nan 8.230 nan 0.000 0.464 781 A N -0.200 122.391 122.820 -0.382 0.000 1.972 781 A HA -0.226 4.096 4.320 0.003 0.000 0.219 781 A C 2.155 179.795 177.584 0.092 0.000 1.169 781 A CA 1.898 53.905 52.037 -0.049 0.000 0.635 781 A CB -0.695 18.410 19.000 0.175 0.000 0.810 781 A HN 0.757 nan 8.150 nan 0.000 0.446 782 E N -0.250 119.981 120.200 0.051 0.000 2.058 782 E HA -0.155 4.197 4.350 0.003 0.000 0.194 782 E C 1.877 178.379 176.600 -0.163 0.000 0.997 782 E CA 1.716 58.119 56.400 0.006 0.000 0.801 782 E CB -0.114 29.555 29.700 -0.051 0.000 0.746 782 E HN 0.327 nan 8.360 nan 0.000 0.450 783 V N -0.114 119.600 119.914 -0.333 0.000 2.407 783 V HA -0.185 3.937 4.120 0.003 0.000 0.245 783 V C 1.571 177.456 176.094 -0.349 0.000 1.041 783 V CA 1.472 63.375 62.300 -0.662 0.000 1.040 783 V CB -0.387 31.103 31.823 -0.554 0.000 0.671 783 V HN 0.345 nan 8.190 nan 0.000 0.455 784 Y N 0.378 120.625 120.300 -0.089 0.000 2.529 784 Y HA 0.342 4.892 4.550 0.001 0.000 0.290 784 Y C 1.930 177.899 175.900 0.115 0.000 1.177 784 Y CA 0.679 58.806 58.100 0.044 0.000 1.305 784 Y CB 0.016 38.532 38.460 0.094 0.000 1.047 784 Y HN 0.346 nan 8.280 nan 0.000 0.522 785 G N -0.586 108.340 108.800 0.210 0.000 2.176 785 G HA2 -0.189 3.773 3.960 0.003 0.000 0.253 785 G HA3 -0.189 3.773 3.960 0.003 0.000 0.253 785 G C 0.539 175.588 174.900 0.249 0.000 0.979 785 G CA 0.025 45.240 45.100 0.192 0.000 0.641 785 G HN 0.772 nan 8.290 nan 0.000 0.530 786 G N -1.235 107.745 108.800 0.300 0.000 2.866 786 G HA2 0.762 4.724 3.960 0.003 0.000 0.289 786 G HA3 0.762 4.724 3.960 0.003 0.000 0.289 786 G C 0.066 175.063 174.900 0.162 0.000 1.396 786 G CA 0.052 45.336 45.100 0.308 0.000 0.848 786 G HN 1.312 nan 8.290 nan 0.000 0.515 787 G N -0.967 107.697 108.800 -0.227 0.000 2.353 787 G HA2 0.519 4.480 3.960 0.003 0.000 0.284 787 G HA3 0.519 4.480 3.960 0.003 0.000 0.284 787 G C -0.856 173.413 174.900 -1.052 0.000 1.172 787 G CA -0.319 44.214 45.100 -0.946 0.000 0.854 787 G HN 0.512 nan 8.290 nan 0.000 0.485 788 W N 2.637 122.913 121.300 -1.706 0.000 2.959 788 W HA 0.325 4.986 4.660 0.002 0.000 0.358 788 W C -1.176 174.500 176.519 -1.404 0.000 1.228 788 W CA -1.289 55.083 57.345 -1.621 0.000 1.183 788 W CB 1.347 29.992 29.460 -1.358 0.000 1.467 788 W HN 0.437 nan 8.180 nan 0.000 0.578 789 W N 4.221 124.913 121.300 -1.014 0.000 1.664 789 W HA 0.162 4.823 4.660 0.001 0.000 0.428 789 W C -0.851 175.656 176.519 -0.020 0.000 0.726 789 W CA -0.325 56.779 57.345 -0.403 0.000 1.774 789 W CB -0.927 28.342 29.460 -0.318 0.000 1.801 789 W HN 0.052 nan 8.180 nan 0.000 0.243 790 Y N 1.707 122.149 120.300 0.237 0.000 2.397 790 Y HA -0.055 4.496 4.550 0.002 0.000 0.335 790 Y C 1.325 177.309 175.900 0.141 0.000 1.213 790 Y CA 0.792 59.032 58.100 0.234 0.000 1.391 790 Y CB 0.525 39.051 38.460 0.110 0.000 1.293 790 Y HN 0.200 nan 8.280 nan 0.000 0.557 791 N N 1.198 120.035 118.700 0.229 0.000 2.683 791 N HA 0.034 4.776 4.740 0.003 0.000 0.220 791 N C -0.619 174.917 175.510 0.044 0.000 1.163 791 N CA 0.459 53.566 53.050 0.094 0.000 1.149 791 N CB 0.215 38.695 38.487 -0.013 0.000 1.495 791 N HN 0.616 nan 8.380 nan 0.000 0.550 792 N N 0.087 118.749 118.700 -0.064 0.000 2.700 792 N HA 0.276 5.017 4.740 0.003 0.000 0.242 792 N C -1.018 174.295 175.510 -0.328 0.000 1.541 792 N CA -0.257 52.650 53.050 -0.239 0.000 0.764 792 N CB -0.417 37.865 38.487 -0.343 0.000 1.319 792 N HN 0.333 nan 8.380 nan 0.000 0.518 793 c N -0.056 118.350 118.600 -0.323 0.000 2.937 793 c HA 0.342 4.914 4.570 0.003 0.000 0.426 793 c C 0.159 174.199 174.090 -0.083 0.000 1.321 793 c CA 0.064 56.234 56.329 -0.265 0.000 2.082 793 c CB -0.146 42.026 42.510 -0.564 0.000 2.834 793 c HN 0.698 nan 8.230 nan 0.000 0.593 794 Q N -1.259 118.444 119.800 -0.163 0.000 2.647 794 Q HA 0.590 4.932 4.340 0.003 0.000 0.283 794 Q C -0.718 175.274 176.000 -0.012 0.000 0.943 794 Q CA 0.039 55.850 55.803 0.014 0.000 0.813 794 Q CB 1.568 30.332 28.738 0.044 0.000 1.477 794 Q HN -0.053 nan 8.270 nan 0.000 0.393 795 A N 0.379 123.271 122.820 0.121 0.000 2.108 795 A HA 0.739 5.061 4.320 0.003 0.000 0.206 795 A C 0.454 178.015 177.584 -0.037 0.000 1.212 795 A CA 0.844 52.893 52.037 0.020 0.000 0.843 795 A CB 0.490 19.467 19.000 -0.038 0.000 0.902 795 A HN 0.925 nan 8.150 nan 0.000 0.477 796 A N -0.100 122.705 122.820 -0.024 0.000 2.475 796 A HA 0.691 5.013 4.320 0.003 0.000 0.301 796 A C -1.206 176.093 177.584 -0.475 0.000 1.059 796 A CA -0.605 51.276 52.037 -0.260 0.000 0.710 796 A CB 1.095 19.725 19.000 -0.617 0.000 1.288 796 A HN 0.137 nan 8.150 nan 0.000 0.408 797 N N 2.095 120.431 118.700 -0.608 0.000 2.875 797 N HA 0.159 4.900 4.740 0.003 0.000 0.253 797 N C -0.415 174.594 175.510 -0.836 0.000 1.296 797 N CA -0.354 51.905 53.050 -1.319 0.000 0.816 797 N CB 0.824 38.839 38.487 -0.787 0.000 1.504 797 N HN 0.509 nan 8.380 nan 0.000 0.582 798 L N 1.190 121.831 121.223 -0.971 0.000 2.610 798 L HA 0.129 4.471 4.340 0.003 0.000 0.232 798 L C 0.583 177.304 176.870 -0.249 0.000 1.149 798 L CA 0.461 55.130 54.840 -0.284 0.000 0.872 798 L CB -0.070 42.046 42.059 0.095 0.000 0.992 798 L HN 0.296 nan 8.230 nan 0.000 0.447 799 N N 0.062 118.559 118.700 -0.339 0.000 2.234 799 N HA 0.128 4.869 4.740 0.003 0.000 0.227 799 N C 0.790 176.259 175.510 -0.067 0.000 1.151 799 N CA 0.091 53.052 53.050 -0.148 0.000 0.865 799 N CB 0.732 39.324 38.487 0.176 0.000 1.066 799 N HN 0.155 nan 8.380 nan 0.000 0.515 800 G N 0.295 109.029 108.800 -0.110 0.000 2.553 800 G HA2 0.296 4.258 3.960 0.003 0.000 0.278 800 G HA3 0.296 4.258 3.960 0.003 0.000 0.278 800 G C 0.222 175.101 174.900 -0.035 0.000 1.349 800 G CA -0.475 44.620 45.100 -0.010 0.000 1.037 800 G HN 0.046 nan 8.290 nan 0.000 0.508 801 I N 0.038 120.552 120.570 -0.092 0.000 2.556 801 I HA -0.012 4.160 4.170 0.003 0.000 0.284 801 I C -0.254 175.632 176.117 -0.385 0.000 1.114 801 I CA -0.217 60.911 61.300 -0.286 0.000 1.418 801 I CB 0.635 38.286 38.000 -0.581 0.000 1.394 801 I HN 0.389 nan 8.210 nan 0.000 0.552 802 Y N 7.866 127.964 120.300 -0.336 0.000 2.530 802 Y HA 0.117 4.669 4.550 0.004 0.000 0.340 802 Y C -0.302 175.461 175.900 -0.228 0.000 1.247 802 Y CA -0.097 57.893 58.100 -0.183 0.000 1.727 802 Y CB -0.517 37.912 38.460 -0.051 0.000 1.613 802 Y HN 0.307 nan 8.280 nan 0.000 0.464 803 Y N 6.010 126.163 120.300 -0.245 0.000 2.336 803 Y HA 0.233 4.785 4.550 0.004 0.000 0.331 803 Y C -1.718 174.004 175.900 -0.297 0.000 1.211 803 Y CA -2.572 55.378 58.100 -0.251 0.000 1.346 803 Y CB 0.129 38.361 38.460 -0.381 0.000 1.271 803 Y HN 0.459 nan 8.280 nan 0.000 0.538 804 P HA 0.195 nan 4.420 nan 0.000 0.279 804 P C 0.539 177.343 177.300 -0.828 0.000 1.239 804 P CA 0.455 63.330 63.100 -0.375 0.000 0.789 804 P CB 1.482 33.088 31.700 -0.156 0.000 0.933 805 G N 1.460 109.102 108.800 -1.930 0.000 2.199 805 G HA2 -0.085 3.877 3.960 0.003 0.000 0.254 805 G HA3 -0.085 3.877 3.960 0.003 0.000 0.254 805 G C 0.649 174.675 174.900 -1.457 0.000 0.982 805 G CA 0.275 44.402 45.100 -1.621 0.000 0.632 805 G HN 1.041 nan 8.290 nan 0.000 0.529 806 G N -0.905 107.077 108.800 -1.363 0.000 2.938 806 G HA2 0.094 4.056 3.960 0.003 0.000 0.234 806 G HA3 0.094 4.056 3.960 0.003 0.000 0.234 806 G C 0.490 174.833 174.900 -0.929 0.000 1.707 806 G CA 0.400 44.693 45.100 -1.345 0.000 1.299 806 G HN 1.710 nan 8.290 nan 0.000 0.515 807 S N 1.604 116.896 115.700 -0.681 0.000 2.549 807 S HA 0.562 5.033 4.470 0.003 0.000 0.286 807 S C -0.222 174.269 174.600 -0.182 0.000 1.314 807 S CA 0.897 58.923 58.200 -0.290 0.000 1.062 807 S CB 0.170 63.276 63.200 -0.158 0.000 0.865 807 S HN 1.239 nan 8.310 nan 0.000 0.498 808 Y N -0.338 119.799 120.300 -0.271 0.000 2.638 808 Y HA 0.773 5.325 4.550 0.004 0.000 0.339 808 Y C -1.127 174.624 175.900 -0.248 0.000 1.084 808 Y CA -1.780 56.121 58.100 -0.332 0.000 1.068 808 Y CB 1.090 39.192 38.460 -0.598 0.000 1.294 808 Y HN 0.409 nan 8.280 nan 0.000 0.480 809 D N 1.934 122.214 120.400 -0.200 0.000 2.505 809 D HA 0.428 5.070 4.640 0.003 0.000 0.250 809 D C -2.220 174.025 176.300 -0.092 0.000 1.164 809 D CA -2.776 51.110 54.000 -0.190 0.000 0.870 809 D CB 2.126 42.853 40.800 -0.121 0.000 1.160 809 D HN 0.299 nan 8.370 nan 0.000 0.549 810 P HA -0.098 nan 4.420 nan 0.000 0.220 810 P C 1.117 178.414 177.300 -0.004 0.000 1.148 810 P CA 0.714 63.821 63.100 0.011 0.000 0.803 810 P CB 0.376 32.084 31.700 0.014 0.000 0.782 811 R N -0.386 120.094 120.500 -0.032 0.000 2.139 811 R HA -0.107 4.235 4.340 0.003 0.000 0.243 811 R C 1.593 177.881 176.300 -0.020 0.000 1.145 811 R CA 1.210 57.295 56.100 -0.024 0.000 0.976 811 R CB -0.830 29.450 30.300 -0.034 0.000 0.866 811 R HN 0.172 nan 8.270 nan 0.000 0.449 812 N N 0.508 119.192 118.700 -0.027 0.000 2.370 812 N HA 0.029 4.771 4.740 0.003 0.000 0.198 812 N C -0.805 174.700 175.510 -0.008 0.000 1.156 812 N CA 0.240 53.275 53.050 -0.024 0.000 0.839 812 N CB 0.052 38.516 38.487 -0.039 0.000 0.989 812 N HN 0.283 nan 8.380 nan 0.000 0.468 813 N N -0.538 118.168 118.700 0.009 0.000 2.487 813 N HA 0.335 5.077 4.740 0.003 0.000 0.292 813 N C -0.562 174.959 175.510 0.018 0.000 1.108 813 N CA -0.397 52.680 53.050 0.045 0.000 0.956 813 N CB 1.262 39.805 38.487 0.093 0.000 1.176 813 N HN -0.026 nan 8.380 nan 0.000 0.484 814 S N 0.242 115.947 115.700 0.008 0.000 2.540 814 S HA 0.439 4.911 4.470 0.003 0.000 0.275 814 S C -2.136 172.391 174.600 -0.122 0.000 1.123 814 S CA -1.044 57.106 58.200 -0.083 0.000 0.907 814 S CB 1.942 65.097 63.200 -0.075 0.000 1.081 814 S HN 0.455 nan 8.310 nan 0.000 0.476 815 P HA 0.207 nan 4.420 nan 0.000 0.249 815 P C -1.009 175.893 177.300 -0.664 0.000 1.229 815 P CA 0.312 63.072 63.100 -0.567 0.000 0.788 815 P CB -0.299 30.876 31.700 -0.876 0.000 1.072 816 Y N -0.036 120.257 120.300 -0.011 0.000 2.338 816 Y HA 0.397 4.948 4.550 0.002 0.000 0.333 816 Y C 0.337 176.225 175.900 -0.020 0.000 0.968 816 Y CA -1.180 56.905 58.100 -0.024 0.000 1.123 816 Y CB 1.310 39.739 38.460 -0.052 0.000 1.165 816 Y HN -0.242 nan 8.280 nan 0.000 0.452 817 E N 4.982 125.246 120.200 0.106 0.000 1.814 817 E HA 0.382 4.734 4.350 0.003 0.000 0.264 817 E C -0.785 175.846 176.600 0.051 0.000 1.179 817 E CA -0.152 56.283 56.400 0.059 0.000 0.972 817 E CB 0.052 29.770 29.700 0.030 0.000 1.077 817 E HN 0.598 nan 8.360 nan 0.000 0.417 818 I N -1.920 118.683 120.570 0.054 0.000 3.149 818 I HA 0.268 4.440 4.170 0.003 0.000 0.310 818 I C -0.842 175.329 176.117 0.090 0.000 1.343 818 I CA -0.973 60.326 61.300 -0.001 0.000 0.955 818 I CB 1.800 39.704 38.000 -0.160 0.000 1.309 818 I HN -0.073 nan 8.210 nan 0.000 0.478 819 E N 2.322 122.606 120.200 0.141 0.000 2.110 819 E HA 0.147 4.499 4.350 0.003 0.000 0.300 819 E C -0.593 176.261 176.600 0.425 0.000 1.278 819 E CA -0.030 56.570 56.400 0.334 0.000 1.365 819 E CB -0.414 29.433 29.700 0.244 0.000 1.283 819 E HN 0.568 nan 8.360 nan 0.000 0.490 820 N N 0.592 119.493 118.700 0.335 0.000 2.558 820 N HA 0.069 4.810 4.740 0.003 0.000 0.281 820 N C 0.235 175.899 175.510 0.257 0.000 1.219 820 N CA -0.440 52.799 53.050 0.315 0.000 0.942 820 N CB 0.733 39.302 38.487 0.137 0.000 1.241 820 N HN 0.195 nan 8.380 nan 0.000 0.511 821 G N -0.672 108.264 108.800 0.228 0.000 2.531 821 G HA2 0.402 4.364 3.960 0.003 0.000 0.281 821 G HA3 0.402 4.364 3.960 0.003 0.000 0.281 821 G C -0.755 174.200 174.900 0.091 0.000 1.382 821 G CA -0.656 44.498 45.100 0.090 0.000 1.045 821 G HN 0.105 nan 8.290 nan 0.000 0.533 822 V N 0.524 120.480 119.914 0.069 0.000 2.356 822 V HA 0.364 4.485 4.120 0.003 0.000 0.258 822 V C -0.051 176.150 176.094 0.179 0.000 1.065 822 V CA -0.167 62.176 62.300 0.072 0.000 0.935 822 V CB 0.268 32.135 31.823 0.072 0.000 1.061 822 V HN 0.330 nan 8.190 nan 0.000 0.484 823 V N 4.773 124.787 119.914 0.167 0.000 2.876 823 V HA 0.591 4.712 4.120 0.003 0.000 0.312 823 V C -1.207 175.067 176.094 0.300 0.000 1.085 823 V CA -0.627 61.826 62.300 0.256 0.000 0.945 823 V CB 2.996 34.952 31.823 0.222 0.000 1.017 823 V HN 0.895 nan 8.190 nan 0.000 0.428 824 W N 4.867 126.260 121.300 0.154 0.000 2.451 824 W HA 0.277 4.940 4.660 0.005 0.000 0.285 824 W C 0.302 176.923 176.519 0.170 0.000 1.024 824 W CA -0.336 57.105 57.345 0.161 0.000 1.421 824 W CB 1.682 31.258 29.460 0.193 0.000 1.319 824 W HN 0.473 nan 8.180 nan 0.000 0.366 825 V N 3.835 123.811 119.914 0.103 0.000 2.324 825 V HA -0.315 3.806 4.120 0.003 0.000 0.250 825 V C 2.065 178.242 176.094 0.138 0.000 1.060 825 V CA 3.556 65.914 62.300 0.096 0.000 1.042 825 V CB -0.118 31.716 31.823 0.018 0.000 0.650 825 V HN 0.569 nan 8.190 nan 0.000 0.450 826 S N -1.278 114.524 115.700 0.170 0.000 2.515 826 S HA -0.110 4.362 4.470 0.003 0.000 0.231 826 S C 1.731 176.529 174.600 0.330 0.000 0.987 826 S CA 1.325 59.649 58.200 0.206 0.000 0.936 826 S CB -0.358 62.947 63.200 0.175 0.000 0.766 826 S HN 0.673 nan 8.310 nan 0.000 0.528 827 F N 2.061 122.164 119.950 0.254 0.000 2.243 827 F HA 0.459 4.988 4.527 0.003 0.000 0.287 827 F C 2.054 177.879 175.800 0.041 0.000 1.067 827 F CA 0.380 58.465 58.000 0.141 0.000 1.304 827 F CB 0.195 39.276 39.000 0.135 0.000 1.087 827 F HN -0.005 nan 8.300 nan 0.000 0.513 828 R N 0.537 120.998 120.500 -0.066 0.000 2.572 828 R HA 0.328 4.669 4.340 0.003 0.000 0.370 828 R C 0.250 176.496 176.300 -0.089 0.000 1.005 828 R CA 0.488 56.389 56.100 -0.331 0.000 1.146 828 R CB 0.183 30.132 30.300 -0.584 0.000 1.390 828 R HN 0.489 nan 8.270 nan 0.000 0.553 829 G N 0.023 108.839 108.800 0.028 0.000 2.796 829 G HA2 -0.276 3.686 3.960 0.003 0.000 0.571 829 G HA3 -0.276 3.686 3.960 0.003 0.000 0.571 829 G C 0.456 175.419 174.900 0.104 0.000 1.370 829 G CA -0.236 44.893 45.100 0.048 0.000 0.856 829 G HN 0.199 nan 8.290 nan 0.000 0.538 830 A N -0.934 121.930 122.820 0.073 0.000 2.123 830 A HA 0.390 4.712 4.320 0.003 0.000 0.214 830 A C 1.401 179.032 177.584 0.078 0.000 1.152 830 A CA 1.900 53.999 52.037 0.104 0.000 0.728 830 A CB -0.154 18.889 19.000 0.073 0.000 0.814 830 A HN 1.187 nan 8.150 nan 0.000 0.464 831 D N -2.383 117.979 120.400 -0.064 0.000 2.755 831 D HA 0.321 4.962 4.640 0.003 0.000 0.257 831 D C -0.526 175.609 176.300 -0.273 0.000 1.291 831 D CA -0.273 53.448 54.000 -0.465 0.000 0.836 831 D CB -0.195 40.241 40.800 -0.606 0.000 1.059 831 D HN 0.306 nan 8.370 nan 0.000 0.486 832 Y N 0.746 121.065 120.300 0.033 0.000 2.329 832 Y HA 0.477 5.028 4.550 0.002 0.000 0.328 832 Y C -0.981 175.120 175.900 0.335 0.000 0.992 832 Y CA -1.420 56.770 58.100 0.150 0.000 1.151 832 Y CB 1.833 40.321 38.460 0.047 0.000 1.150 832 Y HN -0.044 nan 8.280 nan 0.000 0.450 833 S N 6.468 122.378 115.700 0.349 0.000 2.499 833 S HA 0.590 5.062 4.470 0.003 0.000 0.279 833 S C -0.557 174.252 174.600 0.348 0.000 1.219 833 S CA -0.585 57.800 58.200 0.307 0.000 1.062 833 S CB 0.130 63.417 63.200 0.144 0.000 0.978 833 S HN 0.691 nan 8.310 nan 0.000 0.489 834 L N 4.870 126.310 121.223 0.361 0.000 2.436 834 L HA 0.473 4.815 4.340 0.003 0.000 0.265 834 L C 1.820 178.737 176.870 0.079 0.000 1.168 834 L CA -0.394 54.650 54.840 0.341 0.000 0.815 834 L CB 0.473 42.707 42.059 0.291 0.000 1.109 834 L HN 0.742 nan 8.230 nan 0.000 0.462 835 R N 1.415 121.765 120.500 -0.249 0.000 2.112 835 R HA 0.259 4.600 4.340 0.003 0.000 0.216 835 R C 0.050 176.235 176.300 -0.191 0.000 1.080 835 R CA 0.798 56.456 56.100 -0.737 0.000 0.996 835 R CB 0.389 29.690 30.300 -1.666 0.000 0.902 835 R HN 0.762 nan 8.270 nan 0.000 0.449 836 A N 0.445 123.209 122.820 -0.094 0.000 2.486 836 A HA 0.649 4.970 4.320 0.003 0.000 0.300 836 A C -1.520 176.069 177.584 0.009 0.000 1.048 836 A CA -0.571 51.456 52.037 -0.018 0.000 0.696 836 A CB 2.329 21.289 19.000 -0.066 0.000 1.278 836 A HN 0.039 nan 8.150 nan 0.000 0.405 837 V N 2.034 121.963 119.914 0.025 0.000 3.087 837 V HA 0.864 4.986 4.120 0.003 0.000 0.306 837 V C -0.813 175.293 176.094 0.020 0.000 1.187 837 V CA -0.555 61.754 62.300 0.015 0.000 0.999 837 V CB 2.595 34.453 31.823 0.059 0.000 1.049 837 V HN 1.320 nan 8.190 nan 0.000 0.431 838 R N 3.483 123.982 120.500 -0.002 0.000 2.692 838 R HA 0.807 5.149 4.340 0.003 0.000 0.269 838 R C -2.082 174.221 176.300 0.004 0.000 1.030 838 R CA -0.935 55.177 56.100 0.021 0.000 0.882 838 R CB 2.074 32.363 30.300 -0.018 0.000 1.250 838 R HN 0.576 nan 8.270 nan 0.000 0.465 839 M N 2.297 121.923 119.600 0.042 0.000 2.395 839 M HA 0.504 4.985 4.480 0.003 0.000 0.307 839 M C -1.168 175.116 176.300 -0.026 0.000 1.091 839 M CA -0.711 54.593 55.300 0.006 0.000 0.919 839 M CB 2.669 35.322 32.600 0.089 0.000 1.662 839 M HN 0.657 nan 8.290 nan 0.000 0.440 840 K N 3.408 123.760 120.400 -0.080 0.000 2.508 840 K HA 0.892 5.213 4.320 0.003 0.000 0.260 840 K C -1.373 175.333 176.600 0.176 0.000 0.949 840 K CA -0.891 55.400 56.287 0.006 0.000 0.834 840 K CB 2.634 35.084 32.500 -0.083 0.000 1.365 840 K HN 0.836 nan 8.250 nan 0.000 0.437 841 I N -2.122 118.658 120.570 0.349 0.000 3.145 841 I HA 0.690 4.862 4.170 0.003 0.000 0.313 841 I C -1.080 175.238 176.117 0.336 0.000 1.122 841 I CA -1.268 60.273 61.300 0.401 0.000 0.987 841 I CB 2.551 40.712 38.000 0.269 0.000 1.236 841 I HN 0.868 nan 8.210 nan 0.000 0.453 842 R N 1.365 121.941 120.500 0.127 0.000 2.664 842 R HA 0.597 4.938 4.340 0.003 0.000 0.266 842 R C -3.430 172.807 176.300 -0.104 0.000 1.046 842 R CA -1.610 54.412 56.100 -0.131 0.000 0.885 842 R CB 1.339 31.316 30.300 -0.539 0.000 1.254 842 R HN 0.330 nan 8.270 nan 0.000 0.465 843 P HA 0.166 nan 4.420 nan 0.000 0.275 843 P C 0.837 178.056 177.300 -0.134 0.000 1.228 843 P CA -0.552 62.489 63.100 -0.097 0.000 0.786 843 P CB 0.718 32.367 31.700 -0.085 0.000 0.927 844 L N 2.282 123.428 121.223 -0.128 0.000 2.021 844 L HA -0.262 4.080 4.340 0.003 0.000 0.215 844 L C 2.321 179.119 176.870 -0.119 0.000 1.074 844 L CA 1.679 56.429 54.840 -0.150 0.000 0.760 844 L CB -1.100 40.859 42.059 -0.165 0.000 0.889 844 L HN 0.200 nan 8.230 nan 0.000 0.433 845 V N -0.587 119.267 119.914 -0.099 0.000 2.313 845 V HA -0.298 3.823 4.120 0.003 0.000 0.253 845 V C 1.682 177.716 176.094 -0.099 0.000 1.070 845 V CA 2.113 64.362 62.300 -0.084 0.000 1.057 845 V CB -1.372 30.405 31.823 -0.076 0.000 0.653 845 V HN 0.728 nan 8.190 nan 0.000 0.450 846 T N -1.545 112.927 114.554 -0.135 0.000 2.810 846 T HA 0.599 4.951 4.350 0.003 0.000 0.277 846 T C -0.368 174.215 174.700 -0.195 0.000 0.973 846 T CA -0.449 61.554 62.100 -0.160 0.000 0.949 846 T CB 2.005 70.761 68.868 -0.186 0.000 1.075 846 T HN 0.557 nan 8.240 nan 0.000 0.537 847 Q N 0.000 119.675 119.800 -0.208 0.000 2.315 847 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 847 Q CA 0.000 55.679 55.803 -0.207 0.000 1.022 847 Q CB 0.000 28.645 28.738 -0.155 0.000 1.108 847 Q HN 0.000 nan 8.270 nan 0.000 0.481