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 1vha_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLIRIGHGFD VHAFGEDRPL IIGGVEVPYH TGFIAHSDGD VALHALTDAI DATA SEQUENCE LGAAALGDIG KLFPXXXXXX KNADSRGLLR EAFRQVQEKG YKIGNVDITI DATA SEQUENCE IAQAPKXRPH IDAXRAKIAE DLQCDIEQVN VKATTTEKLG FTGRQEGIAC DATA SEQUENCE EAVALLIRQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.692 174.600 0.154 0.000 1.055 0 S CA 0.000 58.285 58.200 0.142 0.000 1.107 0 S CB 0.000 63.292 63.200 0.154 0.000 0.593 1 L N 0.755 122.053 121.223 0.125 0.000 2.515 1 L HA 0.569 4.909 4.340 0.000 0.000 0.223 1 L C 0.251 177.213 176.870 0.154 0.000 1.079 1 L CA 0.615 55.521 54.840 0.110 0.000 0.857 1 L CB 0.252 42.346 42.059 0.060 0.000 1.050 1 L HN 0.511 nan 8.230 nan 0.000 0.476 2 I N 0.198 120.853 120.570 0.140 0.000 2.644 2 I HA 0.387 4.557 4.170 0.000 0.000 0.291 2 I C -1.452 174.688 176.117 0.039 0.000 1.180 2 I CA -0.503 60.853 61.300 0.094 0.000 1.040 2 I CB 1.829 39.863 38.000 0.057 0.000 1.255 2 I HN -0.011 nan 8.210 nan 0.000 0.422 3 R N 7.315 127.788 120.500 -0.045 0.000 2.686 3 R HA 0.592 4.932 4.340 0.000 0.000 0.283 3 R C -1.330 174.915 176.300 -0.091 0.000 0.978 3 R CA -0.792 55.241 56.100 -0.112 0.000 0.897 3 R CB 2.758 32.875 30.300 -0.305 0.000 1.192 3 R HN 0.673 nan 8.270 nan 0.000 0.457 4 I N 0.545 121.082 120.570 -0.055 0.000 2.493 4 I HA 0.651 4.821 4.170 0.000 0.000 0.298 4 I C -0.387 175.720 176.117 -0.016 0.000 0.998 4 I CA -0.392 60.893 61.300 -0.025 0.000 1.137 4 I CB 2.008 40.007 38.000 -0.001 0.000 1.310 4 I HN 0.712 nan 8.210 nan 0.000 0.445 5 G N 5.081 113.885 108.800 0.006 0.000 2.619 5 G HA2 0.417 4.377 3.960 0.000 0.000 0.296 5 G HA3 0.417 4.377 3.960 0.000 0.000 0.296 5 G C -2.026 172.931 174.900 0.096 0.000 1.334 5 G CA -0.310 44.810 45.100 0.033 0.000 0.934 5 G HN 0.703 nan 8.290 nan 0.000 0.476 6 H N -0.430 118.648 119.070 0.013 0.000 2.806 6 H HA 0.727 5.283 4.556 0.000 0.000 0.367 6 H C -0.843 174.520 175.328 0.058 0.000 1.136 6 H CA -0.309 55.759 56.048 0.034 0.000 1.178 6 H CB 2.079 31.858 29.762 0.028 0.000 1.718 6 H HN 0.902 nan 8.280 nan 0.000 0.540 7 G N 2.784 111.176 108.800 -0.681 0.000 2.620 7 G HA2 0.483 4.443 3.960 0.000 0.000 0.301 7 G HA3 0.483 4.443 3.960 0.000 0.000 0.301 7 G C -2.321 172.371 174.900 -0.346 0.000 1.347 7 G CA -0.598 44.287 45.100 -0.358 0.000 0.971 7 G HN 0.395 nan 8.290 nan 0.000 0.488 8 F N 1.118 120.956 119.950 -0.186 0.000 2.581 8 F HA 0.659 5.186 4.527 0.000 0.000 0.311 8 F C -1.489 174.320 175.800 0.014 0.000 1.113 8 F CA -0.846 57.126 58.000 -0.048 0.000 0.935 8 F CB 2.353 41.408 39.000 0.091 0.000 1.232 8 F HN 0.396 nan 8.300 nan 0.000 0.445 9 D N 3.685 123.628 120.400 -0.762 0.000 2.655 9 D HA 0.603 5.243 4.640 0.000 0.000 0.229 9 D C -1.583 174.338 176.300 -0.630 0.000 1.229 9 D CA -0.204 53.482 54.000 -0.523 0.000 0.807 9 D CB 3.074 43.786 40.800 -0.147 0.000 1.514 9 D HN 0.333 nan 8.370 nan 0.000 0.444 10 V N 1.069 120.766 119.914 -0.362 0.000 2.789 10 V HA 0.330 4.450 4.120 0.000 0.000 0.311 10 V C -1.062 174.958 176.094 -0.123 0.000 1.073 10 V CA -0.648 61.507 62.300 -0.241 0.000 0.921 10 V CB 2.292 33.961 31.823 -0.257 0.000 1.009 10 V HN 0.584 nan 8.190 nan 0.000 0.426 11 H N 2.825 121.787 119.070 -0.180 0.000 2.727 11 H HA 0.774 5.330 4.556 -0.000 0.000 0.330 11 H C -0.180 175.002 175.328 -0.243 0.000 0.986 11 H CA 0.078 56.044 56.048 -0.136 0.000 1.251 11 H CB 1.360 31.129 29.762 0.011 0.000 1.493 11 H HN 0.929 nan 8.280 nan 0.000 0.515 12 A N 4.656 127.043 122.820 -0.722 0.000 2.354 12 A HA 0.407 4.727 4.320 0.000 0.000 0.269 12 A C -0.777 176.441 177.584 -0.611 0.000 1.109 12 A CA -0.469 51.179 52.037 -0.648 0.000 0.800 12 A CB -0.121 18.605 19.000 -0.458 0.000 1.045 12 A HN 0.556 nan 8.150 nan 0.000 0.489 13 F N 1.380 121.143 119.950 -0.312 0.000 2.495 13 F HA 0.496 5.023 4.527 0.000 0.000 0.365 13 F C 1.118 176.876 175.800 -0.069 0.000 1.090 13 F CA -0.038 57.861 58.000 -0.168 0.000 1.235 13 F CB 0.788 39.760 39.000 -0.046 0.000 1.119 13 F HN 0.655 nan 8.300 nan 0.000 0.562 14 G N 2.239 111.178 108.800 0.232 0.000 2.658 14 G HA2 0.700 4.660 3.960 0.000 0.000 0.292 14 G HA3 0.700 4.660 3.960 0.000 0.000 0.292 14 G C -1.519 173.454 174.900 0.122 0.000 1.320 14 G CA -0.825 44.349 45.100 0.125 0.000 0.933 14 G HN 0.444 nan 8.290 nan 0.000 0.476 15 E N 0.437 120.623 120.200 -0.023 0.000 2.340 15 E HA 0.466 4.816 4.350 0.000 0.000 0.273 15 E C -1.921 174.737 176.600 0.098 0.000 0.891 15 E CA -0.879 55.552 56.400 0.052 0.000 0.757 15 E CB 2.960 32.675 29.700 0.025 0.000 1.231 15 E HN 0.343 nan 8.360 nan 0.000 0.439 16 D N 1.133 121.624 120.400 0.151 0.000 2.391 16 D HA 0.359 4.999 4.640 0.000 0.000 0.245 16 D C -0.879 175.493 176.300 0.121 0.000 1.069 16 D CA -0.559 53.543 54.000 0.169 0.000 0.831 16 D CB 1.013 41.901 40.800 0.146 0.000 1.204 16 D HN 0.536 nan 8.370 nan 0.000 0.503 17 R N 2.321 122.911 120.500 0.150 0.000 2.673 17 R HA 0.701 5.041 4.340 0.000 0.000 0.281 17 R C -2.918 173.456 176.300 0.122 0.000 0.991 17 R CA -1.629 54.542 56.100 0.119 0.000 0.896 17 R CB 2.374 32.740 30.300 0.110 0.000 1.201 17 R HN 0.136 nan 8.270 nan 0.000 0.457 18 P HA 0.275 nan 4.420 nan 0.000 0.284 18 P C -0.988 176.339 177.300 0.045 0.000 1.253 18 P CA -0.422 62.714 63.100 0.061 0.000 0.800 18 P CB 1.404 33.127 31.700 0.038 0.000 0.961 19 L N 2.635 123.885 121.223 0.045 0.000 2.376 19 L HA 0.559 4.899 4.340 0.000 0.000 0.258 19 L C 0.074 176.952 176.870 0.014 0.000 1.013 19 L CA -1.145 53.704 54.840 0.014 0.000 0.822 19 L CB 2.324 44.383 42.059 -0.000 0.000 1.388 19 L HN 0.242 nan 8.230 nan 0.000 0.413 20 I N 3.387 123.957 120.570 -0.001 0.000 2.354 20 I HA 0.384 4.554 4.170 0.000 0.000 0.286 20 I C -0.896 175.220 176.117 -0.002 0.000 1.007 20 I CA -0.386 60.915 61.300 0.002 0.000 1.167 20 I CB 1.406 39.404 38.000 -0.002 0.000 1.320 20 I HN 0.228 nan 8.210 nan 0.000 0.458 21 I N 5.338 125.912 120.570 0.006 0.000 2.468 21 I HA 0.324 4.494 4.170 0.000 0.000 0.284 21 I C 0.823 176.944 176.117 0.007 0.000 1.038 21 I CA -0.502 60.801 61.300 0.006 0.000 1.083 21 I CB 1.072 39.081 38.000 0.015 0.000 1.223 21 I HN 0.860 nan 8.210 nan 0.000 0.443 22 G N 4.530 113.332 108.800 0.004 0.000 2.225 22 G HA2 -0.077 3.883 3.960 0.000 0.000 0.264 22 G HA3 -0.077 3.883 3.960 0.000 0.000 0.264 22 G C 1.038 175.940 174.900 0.004 0.000 1.060 22 G CA 0.550 45.653 45.100 0.004 0.000 0.833 22 G HN 1.640 nan 8.290 nan 0.000 0.498 23 G N -3.082 105.719 108.800 0.002 0.000 2.189 23 G HA2 -0.058 3.902 3.960 0.000 0.000 0.267 23 G HA3 -0.058 3.902 3.960 0.000 0.000 0.267 23 G C 0.448 175.351 174.900 0.004 0.000 0.975 23 G CA 0.815 45.917 45.100 0.002 0.000 0.644 23 G HN 1.750 nan 8.290 nan 0.000 0.537 24 V N 0.786 120.704 119.914 0.007 0.000 2.459 24 V HA 0.435 4.555 4.120 0.000 0.000 0.295 24 V C 0.378 176.480 176.094 0.013 0.000 1.029 24 V CA -0.926 61.380 62.300 0.009 0.000 0.874 24 V CB 1.758 33.587 31.823 0.011 0.000 0.985 24 V HN 0.374 nan 8.190 nan 0.000 0.438 25 E N 3.157 123.364 120.200 0.013 0.000 2.299 25 E HA 0.396 4.746 4.350 0.000 0.000 0.272 25 E C -0.416 176.199 176.600 0.024 0.000 1.043 25 E CA -0.098 56.312 56.400 0.017 0.000 0.895 25 E CB 1.303 31.012 29.700 0.015 0.000 1.011 25 E HN 0.631 nan 8.360 nan 0.000 0.432 26 V N 1.085 121.021 119.914 0.036 0.000 2.876 26 V HA 0.665 4.785 4.120 0.000 0.000 0.312 26 V C -2.649 173.488 176.094 0.071 0.000 1.085 26 V CA -2.756 59.573 62.300 0.048 0.000 0.945 26 V CB 1.962 33.818 31.823 0.055 0.000 1.017 26 V HN 0.479 nan 8.190 nan 0.000 0.428 27 P HA 0.329 nan 4.420 nan 0.000 0.285 27 P C -1.825 175.559 177.300 0.140 0.000 1.259 27 P CA -0.069 63.084 63.100 0.088 0.000 0.794 27 P CB 0.976 32.704 31.700 0.047 0.000 0.940 28 Y N 2.987 123.311 120.300 0.040 0.000 2.326 28 Y HA 0.375 4.925 4.550 0.000 0.000 0.331 28 Y C -0.527 175.421 175.900 0.080 0.000 0.962 28 Y CA -0.868 57.259 58.100 0.046 0.000 1.167 28 Y CB 1.109 39.581 38.460 0.020 0.000 1.148 28 Y HN 0.446 nan 8.280 nan 0.000 0.463 29 H N 3.722 122.510 119.070 -0.470 0.000 2.517 29 H HA 0.478 5.034 4.556 -0.000 0.000 0.317 29 H C -0.824 174.266 175.328 -0.398 0.000 1.080 29 H CA -0.127 55.733 56.048 -0.314 0.000 1.301 29 H CB 1.071 30.691 29.762 -0.237 0.000 1.425 29 H HN 0.686 nan 8.280 nan 0.000 0.471 30 T N 4.238 118.409 114.554 -0.638 0.000 2.859 30 T HA 0.591 4.941 4.350 0.000 0.000 0.281 30 T C 0.079 174.428 174.700 -0.586 0.000 1.005 30 T CA 0.228 62.079 62.100 -0.415 0.000 1.025 30 T CB 1.124 69.945 68.868 -0.079 0.000 0.977 30 T HN 1.077 nan 8.240 nan 0.000 0.458 31 G N 2.185 110.796 108.800 -0.314 0.000 2.660 31 G HA2 -0.098 3.862 3.960 0.000 0.000 0.247 31 G HA3 -0.098 3.862 3.960 0.000 0.000 0.247 31 G C -0.602 174.252 174.900 -0.075 0.000 1.328 31 G CA -0.867 44.139 45.100 -0.157 0.000 0.884 31 G HN 0.775 nan 8.290 nan 0.000 0.531 32 F N 0.510 120.423 119.950 -0.061 0.000 2.572 32 F HA 0.518 5.045 4.527 0.000 0.000 0.370 32 F C 1.312 177.205 175.800 0.154 0.000 1.103 32 F CA -0.205 57.795 58.000 0.000 0.000 1.286 32 F CB 0.280 39.245 39.000 -0.057 0.000 1.105 32 F HN 0.417 nan 8.300 nan 0.000 0.583 33 I N 7.049 127.217 120.570 -0.669 0.000 2.347 33 I HA 0.210 4.380 4.170 0.000 0.000 0.294 33 I C 0.437 176.114 176.117 -0.734 0.000 1.090 33 I CA -0.351 60.621 61.300 -0.547 0.000 1.314 33 I CB 0.041 37.718 38.000 -0.538 0.000 1.423 33 I HN 0.709 nan 8.210 nan 0.000 0.503 34 A N 6.427 129.058 122.820 -0.315 0.000 2.371 34 A HA 0.302 4.622 4.320 0.000 0.000 0.257 34 A C 0.317 177.679 177.584 -0.370 0.000 1.089 34 A CA -0.173 51.800 52.037 -0.106 0.000 0.794 34 A CB 0.115 19.205 19.000 0.150 0.000 1.029 34 A HN 0.746 nan 8.150 nan 0.000 0.488 35 H N 0.732 119.844 119.070 0.069 0.000 2.510 35 H HA 0.314 4.870 4.556 -0.000 0.000 0.266 35 H C -0.068 175.295 175.328 0.058 0.000 1.146 35 H CA 0.658 56.721 56.048 0.025 0.000 0.993 35 H CB 0.083 29.855 29.762 0.016 0.000 1.727 35 H HN 0.806 nan 8.280 nan 0.000 0.590 36 S N -0.470 115.323 115.700 0.154 0.000 2.727 36 S HA 0.088 4.558 4.470 0.000 0.000 0.278 36 S C 0.013 174.669 174.600 0.094 0.000 1.186 36 S CA -0.701 57.600 58.200 0.169 0.000 0.836 36 S CB 1.649 65.038 63.200 0.315 0.000 1.186 36 S HN 0.059 nan 8.310 nan 0.000 0.499 37 D N -0.433 120.000 120.400 0.055 0.000 2.340 37 D HA 0.297 4.937 4.640 0.000 0.000 0.220 37 D C 1.423 177.633 176.300 -0.150 0.000 1.039 37 D CA 0.657 54.630 54.000 -0.044 0.000 0.866 37 D CB -0.727 40.033 40.800 -0.066 0.000 0.913 37 D HN 1.587 nan 8.370 nan 0.000 0.523 38 G N 0.666 109.402 108.800 -0.106 0.000 2.155 38 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 38 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 38 G C -0.074 174.656 174.900 -0.283 0.000 0.983 38 G CA 0.137 45.029 45.100 -0.348 0.000 0.676 38 G HN 0.511 nan 8.290 nan 0.000 0.528 39 D N 0.581 120.788 120.400 -0.321 0.000 2.385 39 D HA 0.304 4.944 4.640 0.000 0.000 0.260 39 D C 1.570 177.646 176.300 -0.373 0.000 1.326 39 D CA 0.342 54.133 54.000 -0.348 0.000 1.023 39 D CB 0.753 41.335 40.800 -0.363 0.000 1.083 39 D HN 0.060 nan 8.370 nan 0.000 0.517 40 V N 4.327 124.162 119.914 -0.132 0.000 2.407 40 V HA -0.252 3.868 4.120 0.000 0.000 0.248 40 V C 2.260 178.317 176.094 -0.063 0.000 1.055 40 V CA 2.227 64.503 62.300 -0.039 0.000 1.049 40 V CB -0.265 31.554 31.823 -0.006 0.000 0.662 40 V HN 0.668 nan 8.190 nan 0.000 0.455 41 A N -0.619 122.155 122.820 -0.077 0.000 1.902 41 A HA -0.129 4.191 4.320 0.000 0.000 0.217 41 A C 2.125 179.670 177.584 -0.065 0.000 1.181 41 A CA 1.817 53.819 52.037 -0.058 0.000 0.623 41 A CB -0.438 18.534 19.000 -0.047 0.000 0.818 41 A HN 0.530 nan 8.150 nan 0.000 0.443 42 L N -1.635 119.518 121.223 -0.116 0.000 2.131 42 L HA -0.098 4.242 4.340 0.000 0.000 0.206 42 L C 2.620 179.468 176.870 -0.036 0.000 1.087 42 L CA 0.880 55.660 54.840 -0.099 0.000 0.767 42 L CB -0.805 41.167 42.059 -0.144 0.000 0.917 42 L HN 0.416 nan 8.230 nan 0.000 0.441 43 H N 0.323 119.376 119.070 -0.029 0.000 2.293 43 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 43 H C 2.322 177.626 175.328 -0.039 0.000 1.082 43 H CA 1.472 57.504 56.048 -0.026 0.000 1.308 43 H CB -0.321 29.421 29.762 -0.034 0.000 1.375 43 H HN 0.304 nan 8.280 nan 0.000 0.495 44 A N 1.086 123.945 122.820 0.066 0.000 1.902 44 A HA -0.139 4.181 4.320 0.000 0.000 0.217 44 A C 2.533 180.106 177.584 -0.019 0.000 1.181 44 A CA 1.581 53.611 52.037 -0.011 0.000 0.623 44 A CB -0.857 18.110 19.000 -0.054 0.000 0.818 44 A HN 0.317 nan 8.150 nan 0.000 0.443 45 L N -0.231 120.986 121.223 -0.009 0.000 2.083 45 L HA -0.106 4.234 4.340 0.000 0.000 0.209 45 L C 2.329 179.206 176.870 0.012 0.000 1.083 45 L CA 2.815 57.650 54.840 -0.008 0.000 0.752 45 L CB -1.092 40.960 42.059 -0.011 0.000 0.899 45 L HN 0.348 nan 8.230 nan 0.000 0.433 46 T N -0.685 113.890 114.554 0.035 0.000 2.821 46 T HA -0.126 4.224 4.350 0.000 0.000 0.267 46 T C 1.493 176.216 174.700 0.038 0.000 1.046 46 T CA 1.421 63.552 62.100 0.052 0.000 1.139 46 T CB -0.274 68.647 68.868 0.088 0.000 0.871 46 T HN 0.381 nan 8.240 nan 0.000 0.454 47 D N 1.075 121.493 120.400 0.031 0.000 2.178 47 D HA 0.064 4.704 4.640 0.000 0.000 0.202 47 D C 2.306 178.613 176.300 0.012 0.000 0.974 47 D CA 0.911 54.924 54.000 0.021 0.000 0.841 47 D CB -0.241 40.573 40.800 0.023 0.000 0.953 47 D HN 0.378 nan 8.370 nan 0.000 0.478 48 A N 0.648 123.464 122.820 -0.008 0.000 1.873 48 A HA -0.117 4.203 4.320 0.000 0.000 0.215 48 A C 2.347 179.932 177.584 0.001 0.000 1.186 48 A CA 0.815 52.847 52.037 -0.009 0.000 0.616 48 A CB -0.617 18.365 19.000 -0.030 0.000 0.823 48 A HN 0.171 nan 8.150 nan 0.000 0.442 49 I N -0.369 120.206 120.570 0.009 0.000 2.252 49 I HA -0.219 3.951 4.170 0.000 0.000 0.245 49 I C 2.315 178.427 176.117 -0.008 0.000 1.102 49 I CA 0.957 62.263 61.300 0.011 0.000 1.385 49 I CB -0.213 37.822 38.000 0.058 0.000 1.064 49 I HN 0.280 nan 8.210 nan 0.000 0.414 50 L N 0.119 121.344 121.223 0.005 0.000 2.083 50 L HA -0.128 4.212 4.340 0.000 0.000 0.209 50 L C 2.586 179.448 176.870 -0.013 0.000 1.083 50 L CA 1.449 56.287 54.840 -0.005 0.000 0.752 50 L CB -1.033 41.027 42.059 0.001 0.000 0.899 50 L HN 0.326 nan 8.230 nan 0.000 0.433 51 G N -0.582 108.217 108.800 -0.003 0.000 2.403 51 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 51 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 51 G C 1.756 176.642 174.900 -0.023 0.000 1.154 51 G CA 0.666 45.768 45.100 0.003 0.000 0.784 51 G HN 0.444 nan 8.290 nan 0.000 0.538 52 A N 0.785 123.575 122.820 -0.051 0.000 2.015 52 A HA 0.410 4.730 4.320 0.000 0.000 0.219 52 A C 2.457 179.930 177.584 -0.186 0.000 1.163 52 A CA 1.889 53.861 52.037 -0.107 0.000 0.646 52 A CB -0.312 18.610 19.000 -0.131 0.000 0.806 52 A HN 0.738 nan 8.150 nan 0.000 0.448 53 A N -1.941 120.779 122.820 -0.167 0.000 2.345 53 A HA 0.549 4.869 4.320 0.000 0.000 0.225 53 A C 1.287 178.853 177.584 -0.030 0.000 1.243 53 A CA 0.983 52.928 52.037 -0.154 0.000 0.875 53 A CB -0.797 18.145 19.000 -0.096 0.000 0.929 53 A HN 1.962 nan 8.150 nan 0.000 0.502 54 A N -1.167 121.635 122.820 -0.029 0.000 2.869 54 A HA -0.154 4.166 4.320 0.000 0.000 0.280 54 A C 0.723 178.309 177.584 0.002 0.000 1.458 54 A CA 1.140 53.175 52.037 -0.004 0.000 0.776 54 A CB -2.359 16.647 19.000 0.009 0.000 1.028 54 A HN 0.630 nan 8.150 nan 0.000 0.547 55 L N -1.467 119.754 121.223 -0.004 0.000 2.628 55 L HA 0.441 4.781 4.340 0.000 0.000 0.229 55 L C 1.808 178.674 176.870 -0.007 0.000 1.137 55 L CA 0.659 55.495 54.840 -0.006 0.000 0.909 55 L CB -0.244 41.808 42.059 -0.012 0.000 1.137 55 L HN 1.417 nan 8.230 nan 0.000 0.470 56 G N 1.469 110.268 108.800 -0.001 0.000 2.833 56 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 56 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 56 G C -0.707 174.198 174.900 0.008 0.000 1.412 56 G CA 0.119 45.221 45.100 0.003 0.000 0.986 56 G HN 0.474 nan 8.290 nan 0.000 0.556 57 D N -1.582 118.820 120.400 0.004 0.000 2.665 57 D HA 0.547 5.187 4.640 0.000 0.000 0.287 57 D C 1.035 177.334 176.300 -0.002 0.000 1.266 57 D CA -0.132 53.873 54.000 0.008 0.000 0.830 57 D CB 0.421 41.231 40.800 0.016 0.000 1.356 57 D HN 0.885 nan 8.370 nan 0.000 0.437 58 I N 0.120 120.692 120.570 0.002 0.000 2.381 58 I HA -0.116 4.054 4.170 0.000 0.000 0.255 58 I C 1.614 177.728 176.117 -0.005 0.000 1.140 58 I CA 1.713 63.014 61.300 0.003 0.000 1.404 58 I CB -0.180 37.823 38.000 0.004 0.000 1.075 58 I HN 0.640 nan 8.210 nan 0.000 0.433 59 G N 0.535 109.329 108.800 -0.009 0.000 3.295 59 G HA2 -0.037 3.923 3.960 0.000 0.000 0.231 59 G HA3 -0.037 3.923 3.960 0.000 0.000 0.231 59 G C 0.849 175.747 174.900 -0.005 0.000 1.277 59 G CA 0.010 45.108 45.100 -0.004 0.000 1.013 59 G HN 0.458 nan 8.290 nan 0.000 0.509 60 K N -0.531 119.858 120.400 -0.019 0.000 2.603 60 K HA 0.249 4.569 4.320 0.000 0.000 0.195 60 K C 1.306 177.854 176.600 -0.088 0.000 1.213 60 K CA -0.229 56.038 56.287 -0.034 0.000 1.084 60 K CB 0.435 32.916 32.500 -0.032 0.000 0.981 60 K HN 0.170 nan 8.250 nan 0.000 0.577 61 L N 0.083 121.233 121.223 -0.122 0.000 2.313 61 L HA 0.153 4.493 4.340 0.000 0.000 0.214 61 L C -0.189 176.288 176.870 -0.655 0.000 1.119 61 L CA 1.029 55.655 54.840 -0.357 0.000 0.809 61 L CB 0.131 42.003 42.059 -0.312 0.000 0.933 61 L HN 0.069 nan 8.230 nan 0.000 0.449 62 F N 0.648 120.604 119.950 0.010 0.000 3.228 62 F HA 0.328 4.855 4.527 0.000 0.000 0.385 62 F C -1.555 174.244 175.800 -0.002 0.000 1.247 62 F CA -2.132 55.872 58.000 0.006 0.000 1.211 62 F CB 0.011 39.016 39.000 0.009 0.000 1.719 62 F HN -0.113 nan 8.300 nan 0.000 0.630 71 N N 0.088 118.788 118.700 0.001 0.000 2.467 71 N HA 0.026 4.766 4.740 0.000 0.000 0.184 71 N C 1.082 176.644 175.510 0.087 0.000 1.106 71 N CA 0.597 53.698 53.050 0.086 0.000 0.892 71 N CB 0.207 38.754 38.487 0.100 0.000 0.969 71 N HN 0.455 nan 8.380 nan 0.000 0.454 72 A N 0.503 123.348 122.820 0.042 0.000 2.067 72 A HA -0.105 4.215 4.320 0.000 0.000 0.219 72 A C 0.629 178.228 177.584 0.025 0.000 1.158 72 A CA 0.995 53.052 52.037 0.033 0.000 0.661 72 A CB 0.062 19.065 19.000 0.005 0.000 0.801 72 A HN 0.178 nan 8.150 nan 0.000 0.452 73 D N -1.559 118.857 120.400 0.026 0.000 2.381 73 D HA 0.492 5.132 4.640 0.000 0.000 0.235 73 D C 0.526 176.850 176.300 0.040 0.000 1.068 73 D CA -0.170 53.839 54.000 0.015 0.000 0.832 73 D CB 1.472 42.274 40.800 0.004 0.000 1.101 73 D HN -0.062 nan 8.370 nan 0.000 0.515 74 S N 2.729 118.429 115.700 0.000 0.000 2.489 74 S HA 0.015 4.485 4.470 0.000 0.000 0.228 74 S C 1.689 176.293 174.600 0.007 0.000 0.995 74 S CA 0.301 58.496 58.200 -0.009 0.000 0.934 74 S CB 0.119 63.201 63.200 -0.196 0.000 0.771 74 S HN 0.488 nan 8.310 nan 0.000 0.522 75 R N 0.625 121.127 120.500 0.003 0.000 2.153 75 R HA 0.058 4.398 4.340 0.000 0.000 0.218 75 R C 2.526 178.858 176.300 0.054 0.000 1.072 75 R CA 0.869 56.976 56.100 0.012 0.000 0.990 75 R CB -0.436 29.862 30.300 -0.004 0.000 0.889 75 R HN 0.409 nan 8.270 nan 0.000 0.452 76 G N 1.313 110.158 108.800 0.074 0.000 2.402 76 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 76 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 76 G C 1.439 176.461 174.900 0.203 0.000 1.162 76 G CA 0.300 45.475 45.100 0.125 0.000 0.777 76 G HN 0.091 nan 8.290 nan 0.000 0.539 77 L N -0.341 121.000 121.223 0.197 0.000 2.056 77 L HA 0.003 4.343 4.340 0.000 0.000 0.207 77 L C 2.686 179.634 176.870 0.129 0.000 1.078 77 L CA 0.413 55.378 54.840 0.208 0.000 0.749 77 L CB -0.512 41.671 42.059 0.206 0.000 0.901 77 L HN 0.206 nan 8.230 nan 0.000 0.433 78 L N 0.236 121.521 121.223 0.104 0.000 2.012 78 L HA -0.203 4.137 4.340 0.000 0.000 0.210 78 L C 2.792 179.730 176.870 0.112 0.000 1.073 78 L CA 1.750 56.640 54.840 0.083 0.000 0.748 78 L CB -0.524 41.559 42.059 0.040 0.000 0.891 78 L HN 0.092 nan 8.230 nan 0.000 0.431 79 R N -0.614 119.955 120.500 0.114 0.000 2.083 79 R HA -0.222 4.118 4.340 0.000 0.000 0.237 79 R C 2.209 178.613 176.300 0.173 0.000 1.137 79 R CA 1.491 57.685 56.100 0.155 0.000 0.951 79 R CB -0.566 29.812 30.300 0.129 0.000 0.851 79 R HN 0.368 nan 8.270 nan 0.000 0.434 80 E N 1.120 121.396 120.200 0.126 0.000 2.118 80 E HA -0.177 4.173 4.350 0.000 0.000 0.195 80 E C 1.752 178.347 176.600 -0.008 0.000 0.992 80 E CA 1.744 58.164 56.400 0.032 0.000 0.804 80 E CB -0.171 29.473 29.700 -0.092 0.000 0.741 80 E HN 0.350 nan 8.360 nan 0.000 0.458 81 A N -0.290 122.552 122.820 0.036 0.000 1.898 81 A HA -0.094 4.226 4.320 0.000 0.000 0.216 81 A C 2.261 179.895 177.584 0.083 0.000 1.181 81 A CA 1.289 53.347 52.037 0.035 0.000 0.620 81 A CB -0.987 18.048 19.000 0.058 0.000 0.819 81 A HN 0.468 nan 8.150 nan 0.000 0.442 82 F N 0.375 120.326 119.950 0.002 0.000 2.171 82 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 82 F C 2.378 178.189 175.800 0.019 0.000 1.090 82 F CA 1.822 59.832 58.000 0.015 0.000 1.293 82 F CB -0.098 38.914 39.000 0.019 0.000 1.013 82 F HN 0.188 nan 8.300 nan 0.000 0.486 83 R N 0.319 120.812 120.500 -0.013 0.000 2.080 83 R HA -0.225 4.115 4.340 0.000 0.000 0.236 83 R C 2.281 178.486 176.300 -0.159 0.000 1.137 83 R CA 2.283 58.323 56.100 -0.100 0.000 0.943 83 R CB -0.480 29.822 30.300 0.004 0.000 0.846 83 R HN 0.408 nan 8.270 nan 0.000 0.431 84 Q N -0.426 119.312 119.800 -0.102 0.000 2.124 84 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 84 Q C 2.149 178.097 176.000 -0.086 0.000 0.977 84 Q CA 1.572 57.323 55.803 -0.087 0.000 0.850 84 Q CB 0.085 28.780 28.738 -0.071 0.000 0.901 84 Q HN 0.231 nan 8.270 nan 0.000 0.429 85 V N 1.016 120.865 119.914 -0.108 0.000 2.407 85 V HA -0.271 3.849 4.120 0.000 0.000 0.248 85 V C 2.178 178.219 176.094 -0.089 0.000 1.055 85 V CA 1.712 63.981 62.300 -0.051 0.000 1.049 85 V CB -0.423 31.375 31.823 -0.043 0.000 0.662 85 V HN 0.396 nan 8.190 nan 0.000 0.455 86 Q N -0.556 119.057 119.800 -0.311 0.000 2.119 86 Q HA -0.220 4.120 4.340 0.000 0.000 0.201 86 Q C 2.231 178.132 176.000 -0.165 0.000 0.972 86 Q CA 1.409 57.033 55.803 -0.297 0.000 0.847 86 Q CB -0.152 28.319 28.738 -0.446 0.000 0.903 86 Q HN 0.696 nan 8.270 nan 0.000 0.433 87 E N 0.608 120.728 120.200 -0.134 0.000 2.267 87 E HA -0.158 4.192 4.350 0.000 0.000 0.197 87 E C 1.241 177.794 176.600 -0.079 0.000 0.998 87 E CA 0.767 57.113 56.400 -0.090 0.000 0.830 87 E CB 0.084 29.743 29.700 -0.069 0.000 0.751 87 E HN 0.204 nan 8.360 nan 0.000 0.491 88 K N -0.732 119.629 120.400 -0.064 0.000 2.417 88 K HA 0.082 4.402 4.320 0.000 0.000 0.196 88 K C 0.774 177.225 176.600 -0.248 0.000 1.023 88 K CA 0.448 56.692 56.287 -0.072 0.000 1.122 88 K CB 1.007 33.550 32.500 0.071 0.000 0.850 88 K HN 0.203 nan 8.250 nan 0.000 0.521 89 G N 0.882 109.541 108.800 -0.235 0.000 2.141 89 G HA2 -0.263 3.697 3.960 0.000 0.000 0.231 89 G HA3 -0.263 3.697 3.960 0.000 0.000 0.231 89 G C -0.345 174.328 174.900 -0.379 0.000 0.984 89 G CA -0.216 44.692 45.100 -0.320 0.000 0.660 89 G HN 0.255 nan 8.290 nan 0.000 0.525 90 Y N 0.589 120.846 120.300 -0.073 0.000 2.496 90 Y HA 0.669 5.219 4.550 -0.000 0.000 0.331 90 Y C 0.705 176.574 175.900 -0.053 0.000 1.140 90 Y CA -0.274 57.799 58.100 -0.046 0.000 1.166 90 Y CB 1.557 40.000 38.460 -0.029 0.000 1.249 90 Y HN 0.335 nan 8.280 nan 0.000 0.479 91 K N 0.235 120.769 120.400 0.224 0.000 2.466 91 K HA 0.660 4.980 4.320 0.000 0.000 0.260 91 K C -1.723 175.028 176.600 0.251 0.000 1.011 91 K CA -0.999 55.432 56.287 0.240 0.000 0.871 91 K CB 1.588 34.199 32.500 0.185 0.000 1.404 91 K HN 0.412 nan 8.250 nan 0.000 0.450 92 I N 2.071 122.806 120.570 0.274 0.000 2.496 92 I HA 0.121 4.291 4.170 0.000 0.000 0.285 92 I C 1.234 177.412 176.117 0.103 0.000 1.080 92 I CA 0.550 61.948 61.300 0.164 0.000 1.404 92 I CB 1.362 39.429 38.000 0.111 0.000 1.403 92 I HN 0.971 nan 8.210 nan 0.000 0.539 93 G N 5.504 114.349 108.800 0.075 0.000 2.557 93 G HA2 0.029 3.989 3.960 0.000 0.000 0.213 93 G HA3 0.029 3.989 3.960 0.000 0.000 0.213 93 G C 0.276 175.199 174.900 0.039 0.000 1.221 93 G CA 0.418 45.551 45.100 0.055 0.000 0.832 93 G HN 0.684 nan 8.290 nan 0.000 0.556 94 N N -1.457 117.261 118.700 0.030 0.000 3.043 94 N HA 0.340 5.080 4.740 0.000 0.000 0.243 94 N C -1.412 174.107 175.510 0.016 0.000 1.347 94 N CA -0.069 52.992 53.050 0.019 0.000 0.896 94 N CB 1.878 40.375 38.487 0.016 0.000 1.501 94 N HN 0.709 nan 8.380 nan 0.000 0.504 95 V N -1.973 117.946 119.914 0.008 0.000 2.962 95 V HA 0.784 4.904 4.120 0.000 0.000 0.313 95 V C -1.350 174.747 176.094 0.005 0.000 1.099 95 V CA -0.608 61.696 62.300 0.006 0.000 0.971 95 V CB 1.877 33.700 31.823 0.000 0.000 1.028 95 V HN 0.850 nan 8.190 nan 0.000 0.430 96 D N 2.049 122.454 120.400 0.008 0.000 2.863 96 D HA 0.636 5.276 4.640 0.000 0.000 0.245 96 D C -1.122 175.184 176.300 0.010 0.000 1.211 96 D CA -0.252 53.755 54.000 0.010 0.000 0.888 96 D CB 1.836 42.646 40.800 0.017 0.000 1.483 96 D HN 0.752 nan 8.370 nan 0.000 0.533 97 I N 2.121 122.696 120.570 0.008 0.000 2.474 97 I HA 0.353 4.523 4.170 0.000 0.000 0.294 97 I C -0.218 175.909 176.117 0.016 0.000 1.005 97 I CA -0.606 60.699 61.300 0.007 0.000 1.113 97 I CB 2.386 40.384 38.000 -0.003 0.000 1.289 97 I HN 0.190 nan 8.210 nan 0.000 0.436 98 T N 6.686 121.256 114.554 0.026 0.000 2.864 98 T HA 0.528 4.878 4.350 0.000 0.000 0.310 98 T C -0.104 174.619 174.700 0.037 0.000 1.040 98 T CA -0.322 61.798 62.100 0.035 0.000 0.977 98 T CB 0.463 69.360 68.868 0.048 0.000 0.976 98 T HN 0.246 nan 8.240 nan 0.000 0.459 99 I N 3.727 124.313 120.570 0.028 0.000 2.441 99 I HA 0.366 4.536 4.170 0.000 0.000 0.287 99 I C 0.050 176.186 176.117 0.032 0.000 1.049 99 I CA -0.459 60.857 61.300 0.027 0.000 1.381 99 I CB 0.868 38.883 38.000 0.025 0.000 1.409 99 I HN 0.482 nan 8.210 nan 0.000 0.523 100 I N 6.564 127.153 120.570 0.032 0.000 2.405 100 I HA 0.594 4.764 4.170 0.000 0.000 0.280 100 I C -0.116 176.008 176.117 0.012 0.000 1.027 100 I CA -0.146 61.166 61.300 0.019 0.000 1.161 100 I CB 1.017 39.029 38.000 0.021 0.000 1.300 100 I HN 0.638 nan 8.210 nan 0.000 0.463 101 A N 4.433 127.267 122.820 0.024 0.000 2.520 101 A HA 0.533 4.853 4.320 0.000 0.000 0.298 101 A C -0.529 177.084 177.584 0.048 0.000 1.051 101 A CA -0.587 51.481 52.037 0.051 0.000 0.690 101 A CB 1.766 20.821 19.000 0.093 0.000 1.281 101 A HN 0.513 nan 8.150 nan 0.000 0.402 102 Q N 0.814 120.652 119.800 0.063 0.000 2.945 102 Q HA 0.543 4.883 4.340 0.000 0.000 0.323 102 Q C -0.021 176.019 176.000 0.067 0.000 1.188 102 Q CA 0.757 56.593 55.803 0.054 0.000 0.929 102 Q CB -0.605 28.168 28.738 0.059 0.000 1.531 102 Q HN 1.022 nan 8.270 nan 0.000 0.444 103 A N 0.605 123.462 122.820 0.061 0.000 2.435 103 A HA 0.837 5.157 4.320 0.000 0.000 0.296 103 A C -2.090 175.520 177.584 0.043 0.000 1.147 103 A CA -0.961 51.111 52.037 0.058 0.000 0.775 103 A CB 1.025 20.067 19.000 0.070 0.000 1.340 103 A HN 0.460 nan 8.150 nan 0.000 0.427 104 P HA 0.341 nan 4.420 nan 0.000 0.191 104 P C 0.688 178.009 177.300 0.035 0.000 1.065 104 P CA 0.935 64.054 63.100 0.032 0.000 0.904 104 P CB -0.189 31.527 31.700 0.026 0.000 0.741 108 P HA -0.038 nan 4.420 nan 0.000 0.218 108 P C 0.623 177.754 177.300 -0.281 0.000 1.149 108 P CA 1.182 64.127 63.100 -0.257 0.000 0.817 108 P CB 0.077 31.535 31.700 -0.403 0.000 0.785 109 H N -1.852 117.214 119.070 -0.006 0.000 2.562 109 H HA 0.122 4.678 4.556 0.000 0.000 0.267 109 H C 1.903 177.225 175.328 -0.010 0.000 0.959 109 H CA 0.237 56.280 56.048 -0.008 0.000 1.204 109 H CB -0.099 29.658 29.762 -0.008 0.000 1.430 109 H HN 0.076 nan 8.280 nan 0.000 0.545 110 I N 1.459 122.077 120.570 0.079 0.000 2.099 110 I HA -0.255 3.915 4.170 0.000 0.000 0.239 110 I C 1.877 178.009 176.117 0.026 0.000 1.066 110 I CA 1.322 62.648 61.300 0.044 0.000 1.324 110 I CB -0.804 37.210 38.000 0.023 0.000 1.037 110 I HN 0.099 nan 8.210 nan 0.000 0.401 111 D N 1.049 121.456 120.400 0.012 0.000 2.133 111 D HA -0.081 4.559 4.640 0.000 0.000 0.195 111 D C 1.302 177.607 176.300 0.009 0.000 0.997 111 D CA 1.131 55.133 54.000 0.004 0.000 0.840 111 D CB -0.224 40.573 40.800 -0.005 0.000 0.947 111 D HN 0.351 nan 8.370 nan 0.000 0.452 115 A N 2.259 125.069 122.820 -0.017 0.000 1.883 115 A HA -0.180 4.140 4.320 0.000 0.000 0.217 115 A C 1.809 179.375 177.584 -0.030 0.000 1.186 115 A CA 1.757 53.782 52.037 -0.021 0.000 0.624 115 A CB -0.381 18.611 19.000 -0.013 0.000 0.822 115 A HN 0.217 nan 8.150 nan 0.000 0.444 116 K N -0.564 119.820 120.400 -0.026 0.000 2.032 116 K HA -0.099 4.221 4.320 0.000 0.000 0.209 116 K C 1.853 178.423 176.600 -0.049 0.000 1.048 116 K CA 1.650 57.917 56.287 -0.033 0.000 0.927 116 K CB -0.422 32.061 32.500 -0.028 0.000 0.712 116 K HN 0.551 nan 8.250 nan 0.000 0.441 117 I N 1.112 121.651 120.570 -0.050 0.000 2.179 117 I HA -0.270 3.900 4.170 0.000 0.000 0.242 117 I C 2.566 178.625 176.117 -0.096 0.000 1.088 117 I CA 1.098 62.357 61.300 -0.067 0.000 1.357 117 I CB -0.440 37.528 38.000 -0.053 0.000 1.051 117 I HN 0.143 nan 8.210 nan 0.000 0.409 118 A N 0.384 123.157 122.820 -0.078 0.000 1.917 118 A HA -0.308 4.012 4.320 0.000 0.000 0.219 118 A C 2.325 179.841 177.584 -0.113 0.000 1.182 118 A CA 2.248 54.232 52.037 -0.089 0.000 0.633 118 A CB -0.738 18.228 19.000 -0.056 0.000 0.819 118 A HN 0.557 nan 8.150 nan 0.000 0.448 119 E N -0.279 119.868 120.200 -0.088 0.000 2.051 119 E HA -0.224 4.126 4.350 0.000 0.000 0.192 119 E C 1.087 177.615 176.600 -0.120 0.000 0.991 119 E CA 1.385 57.735 56.400 -0.083 0.000 0.799 119 E CB -0.169 29.501 29.700 -0.050 0.000 0.748 119 E HN 0.562 nan 8.360 nan 0.000 0.449 120 D N 0.155 120.478 120.400 -0.130 0.000 2.312 120 D HA -0.074 4.566 4.640 0.000 0.000 0.211 120 D C 1.591 177.676 176.300 -0.358 0.000 0.964 120 D CA 0.682 54.593 54.000 -0.149 0.000 0.877 120 D CB 0.200 40.949 40.800 -0.085 0.000 0.924 120 D HN 0.317 nan 8.370 nan 0.000 0.515 121 L N -0.063 120.866 121.223 -0.490 0.000 2.640 121 L HA 0.131 4.471 4.340 0.000 0.000 0.230 121 L C 0.038 176.307 176.870 -1.002 0.000 1.123 121 L CA -0.021 54.212 54.840 -1.012 0.000 0.900 121 L CB -0.027 41.714 42.059 -0.530 0.000 1.146 121 L HN -0.165 nan 8.230 nan 0.000 0.484 122 Q N 0.303 119.807 119.800 -0.493 0.000 2.451 122 Q HA -0.224 4.116 4.340 0.000 0.000 0.305 122 Q C -0.162 175.765 176.000 -0.121 0.000 1.345 122 Q CA 0.619 56.295 55.803 -0.212 0.000 0.854 122 Q CB -2.014 26.688 28.738 -0.061 0.000 1.162 122 Q HN 0.723 nan 8.270 nan 0.000 0.440 123 C N -3.317 115.908 119.300 -0.124 0.000 3.259 123 C HA 0.768 5.228 4.460 0.000 0.000 0.328 123 C C 0.053 175.017 174.990 -0.043 0.000 1.425 123 C CA -1.143 57.841 59.018 -0.056 0.000 1.465 123 C CB 1.816 29.523 27.740 -0.055 0.000 1.890 123 C HN 0.407 nan 8.230 nan 0.000 0.450 124 D N -0.241 120.146 120.400 -0.021 0.000 2.339 124 D HA 0.178 4.818 4.640 0.000 0.000 0.245 124 D C 0.797 177.084 176.300 -0.022 0.000 1.115 124 D CA -0.640 53.350 54.000 -0.017 0.000 0.917 124 D CB 0.814 41.610 40.800 -0.006 0.000 1.192 124 D HN 0.672 nan 8.370 nan 0.000 0.428 125 I N 1.567 122.126 120.570 -0.020 0.000 2.756 125 I HA -0.135 4.035 4.170 0.000 0.000 0.262 125 I C 1.623 177.733 176.117 -0.013 0.000 1.225 125 I CA 0.794 62.083 61.300 -0.019 0.000 1.472 125 I CB 0.131 38.122 38.000 -0.016 0.000 1.094 125 I HN 0.411 nan 8.210 nan 0.000 0.454 126 E N 0.917 121.112 120.200 -0.008 0.000 2.338 126 E HA -0.225 4.125 4.350 0.000 0.000 0.197 126 E C 1.577 178.176 176.600 -0.002 0.000 1.007 126 E CA 1.067 57.465 56.400 -0.003 0.000 0.849 126 E CB 0.084 29.784 29.700 -0.001 0.000 0.774 126 E HN 0.664 nan 8.360 nan 0.000 0.506 127 Q N -0.577 119.221 119.800 -0.005 0.000 2.319 127 Q HA 0.134 4.474 4.340 0.000 0.000 0.202 127 Q C -0.449 175.548 176.000 -0.006 0.000 0.896 127 Q CA -0.098 55.704 55.803 -0.001 0.000 0.942 127 Q CB 1.331 30.070 28.738 0.000 0.000 1.083 127 Q HN -0.075 nan 8.270 nan 0.000 0.510 128 V N 1.394 121.302 119.914 -0.011 0.000 2.407 128 V HA 0.326 4.446 4.120 0.000 0.000 0.291 128 V C -0.844 175.245 176.094 -0.007 0.000 1.018 128 V CA -1.009 61.284 62.300 -0.013 0.000 0.842 128 V CB 1.579 33.388 31.823 -0.024 0.000 0.996 128 V HN 0.117 nan 8.190 nan 0.000 0.426 129 N N 3.246 121.944 118.700 -0.003 0.000 2.321 129 N HA 0.766 5.506 4.740 0.000 0.000 0.299 129 N C -1.402 174.109 175.510 0.002 0.000 1.048 129 N CA -0.333 52.717 53.050 0.001 0.000 0.836 129 N CB 2.142 40.632 38.487 0.004 0.000 1.269 129 N HN 0.405 nan 8.380 nan 0.000 0.486 130 V N 2.668 122.584 119.914 0.003 0.000 2.709 130 V HA 0.578 4.698 4.120 0.000 0.000 0.308 130 V C -0.665 175.436 176.094 0.010 0.000 1.062 130 V CA -0.760 61.543 62.300 0.006 0.000 0.901 130 V CB 1.782 33.608 31.823 0.005 0.000 1.003 130 V HN 0.835 nan 8.190 nan 0.000 0.425 131 K N 2.961 123.369 120.400 0.014 0.000 2.509 131 K HA 0.969 5.289 4.320 0.000 0.000 0.266 131 K C -1.300 175.312 176.600 0.020 0.000 0.987 131 K CA -0.824 55.472 56.287 0.016 0.000 0.868 131 K CB 2.761 35.270 32.500 0.015 0.000 1.421 131 K HN 0.838 nan 8.250 nan 0.000 0.444 132 A N 0.857 123.690 122.820 0.022 0.000 2.414 132 A HA 0.716 5.036 4.320 0.000 0.000 0.306 132 A C -1.092 176.505 177.584 0.021 0.000 1.054 132 A CA -0.615 51.437 52.037 0.025 0.000 0.724 132 A CB 2.162 21.180 19.000 0.031 0.000 1.267 132 A HN 0.720 nan 8.150 nan 0.000 0.418 133 T N -0.015 114.551 114.554 0.021 0.000 2.864 133 T HA 0.780 5.130 4.350 0.000 0.000 0.299 133 T C -0.168 174.538 174.700 0.010 0.000 1.166 133 T CA 0.348 62.457 62.100 0.014 0.000 1.007 133 T CB 1.643 70.519 68.868 0.012 0.000 1.219 133 T HN 1.519 nan 8.240 nan 0.000 0.506 134 T N -1.219 113.337 114.554 0.003 0.000 2.927 134 T HA 0.567 4.917 4.350 0.000 0.000 0.286 134 T C 0.856 175.544 174.700 -0.021 0.000 1.040 134 T CA 0.010 62.106 62.100 -0.006 0.000 1.010 134 T CB 1.248 70.117 68.868 0.001 0.000 1.177 134 T HN 0.687 nan 8.240 nan 0.000 0.546 135 T N -2.185 112.347 114.554 -0.037 0.000 3.176 135 T HA 0.302 4.652 4.350 0.000 0.000 0.263 135 T C 0.091 174.770 174.700 -0.035 0.000 1.021 135 T CA -0.385 61.685 62.100 -0.050 0.000 0.905 135 T CB -0.854 67.957 68.868 -0.095 0.000 1.057 135 T HN 0.879 nan 8.240 nan 0.000 0.558 136 E N 1.312 121.500 120.200 -0.020 0.000 2.252 136 E HA -0.236 4.114 4.350 0.000 0.000 0.218 136 E C 0.252 176.845 176.600 -0.010 0.000 1.253 136 E CA 0.265 56.658 56.400 -0.011 0.000 0.705 136 E CB -1.467 28.227 29.700 -0.010 0.000 1.172 136 E HN 0.502 nan 8.360 nan 0.000 0.369 137 K N -2.095 118.300 120.400 -0.009 0.000 3.500 137 K HA -0.193 4.127 4.320 0.000 0.000 0.313 137 K C -0.056 176.537 176.600 -0.012 0.000 1.338 137 K CA 1.475 57.760 56.287 -0.003 0.000 0.963 137 K CB -0.854 31.649 32.500 0.004 0.000 1.267 137 K HN 0.449 nan 8.250 nan 0.000 0.448 138 L N -0.075 121.130 121.223 -0.029 0.000 2.352 138 L HA 0.649 4.989 4.340 0.000 0.000 0.269 138 L C 1.293 178.121 176.870 -0.070 0.000 1.034 138 L CA -0.165 54.653 54.840 -0.036 0.000 0.806 138 L CB 1.352 43.389 42.059 -0.036 0.000 1.244 138 L HN 0.331 nan 8.230 nan 0.000 0.447 139 G N 1.026 109.793 108.800 -0.055 0.000 2.796 139 G HA2 -0.336 3.624 3.960 0.000 0.000 0.226 139 G HA3 -0.336 3.624 3.960 0.000 0.000 0.226 139 G C 0.064 174.928 174.900 -0.060 0.000 1.381 139 G CA 0.354 45.403 45.100 -0.086 0.000 0.867 139 G HN 0.840 nan 8.290 nan 0.000 0.552 140 F N -0.648 119.290 119.950 -0.020 0.000 2.216 140 F HA 0.026 4.553 4.527 0.000 0.000 0.300 140 F C 2.660 178.422 175.800 -0.063 0.000 1.085 140 F CA 2.269 60.241 58.000 -0.047 0.000 1.326 140 F CB -1.376 37.581 39.000 -0.071 0.000 1.027 140 F HN 0.787 nan 8.300 nan 0.000 0.497 141 T N -2.263 112.051 114.554 -0.400 0.000 2.857 141 T HA 0.115 4.465 4.350 0.000 0.000 0.266 141 T C 2.249 176.910 174.700 -0.066 0.000 1.048 141 T CA 0.824 62.811 62.100 -0.189 0.000 1.139 141 T CB -1.294 67.394 68.868 -0.299 0.000 0.874 141 T HN 0.391 nan 8.240 nan 0.000 0.455 142 G N 1.429 110.173 108.800 -0.093 0.000 2.408 142 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 142 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 142 G C 1.799 176.709 174.900 0.017 0.000 1.150 142 G CA 0.007 45.089 45.100 -0.031 0.000 0.776 142 G HN 0.490 nan 8.290 nan 0.000 0.542 143 R N 0.053 120.573 120.500 0.033 0.000 2.313 143 R HA 0.106 4.446 4.340 0.000 0.000 0.199 143 R C 0.442 176.799 176.300 0.095 0.000 0.958 143 R CA 0.256 56.392 56.100 0.060 0.000 1.047 143 R CB -0.008 30.330 30.300 0.064 0.000 0.955 143 R HN 0.436 nan 8.270 nan 0.000 0.481 144 Q N -0.481 119.387 119.800 0.113 0.000 2.481 144 Q HA -0.218 4.122 4.340 0.000 0.000 0.283 144 Q C -0.253 175.898 176.000 0.252 0.000 1.292 144 Q CA 0.806 56.737 55.803 0.214 0.000 0.819 144 Q CB -1.425 27.443 28.738 0.217 0.000 1.202 144 Q HN 0.522 nan 8.270 nan 0.000 0.446 145 E N -0.466 119.778 120.200 0.074 0.000 2.452 145 E HA 0.254 4.604 4.350 0.000 0.000 0.197 145 E C 1.003 177.286 176.600 -0.528 0.000 1.022 145 E CA 0.594 56.974 56.400 -0.034 0.000 0.890 145 E CB 0.791 30.493 29.700 0.004 0.000 0.918 145 E HN 0.515 nan 8.360 nan 0.000 0.496 146 G N 1.091 109.393 108.800 -0.831 0.000 2.341 146 G HA2 0.431 4.391 3.960 0.000 0.000 0.299 146 G HA3 0.431 4.391 3.960 0.000 0.000 0.299 146 G C -1.662 172.881 174.900 -0.596 0.000 1.274 146 G CA -0.759 43.519 45.100 -1.371 0.000 0.853 146 G HN 0.109 nan 8.290 nan 0.000 0.493 147 I N -3.003 117.402 120.570 -0.275 0.000 3.074 147 I HA 0.971 5.141 4.170 0.000 0.000 0.310 147 I C -0.175 175.981 176.117 0.064 0.000 1.153 147 I CA -1.311 59.996 61.300 0.011 0.000 0.993 147 I CB 2.035 40.111 38.000 0.125 0.000 1.237 147 I HN 1.262 nan 8.210 nan 0.000 0.443 148 A N 2.056 124.900 122.820 0.041 0.000 2.530 148 A HA 0.920 5.240 4.320 0.000 0.000 0.288 148 A C -1.459 176.086 177.584 -0.065 0.000 1.172 148 A CA -0.600 51.408 52.037 -0.049 0.000 0.733 148 A CB 1.681 20.710 19.000 0.048 0.000 1.320 148 A HN 1.097 nan 8.150 nan 0.000 0.419 149 C N -0.511 118.686 119.300 -0.171 0.000 3.181 149 C HA 0.730 5.190 4.460 0.000 0.000 0.362 149 C C -1.133 173.858 174.990 0.002 0.000 1.125 149 C CA -0.222 58.764 59.018 -0.053 0.000 1.265 149 C CB 0.946 28.651 27.740 -0.058 0.000 1.632 149 C HN 1.064 nan 8.230 nan 0.000 0.525 150 E N 1.957 122.219 120.200 0.103 0.000 2.277 150 E HA 0.856 5.206 4.350 0.000 0.000 0.266 150 E C -0.918 175.692 176.600 0.016 0.000 0.901 150 E CA -0.400 56.085 56.400 0.141 0.000 0.782 150 E CB 2.112 31.959 29.700 0.245 0.000 1.228 150 E HN 1.125 nan 8.360 nan 0.000 0.424 151 A N 1.645 124.415 122.820 -0.083 0.000 2.574 151 A HA 0.609 4.929 4.320 0.000 0.000 0.297 151 A C -1.377 176.162 177.584 -0.074 0.000 1.062 151 A CA -0.594 51.408 52.037 -0.059 0.000 0.686 151 A CB 1.257 20.225 19.000 -0.053 0.000 1.285 151 A HN 0.532 nan 8.150 nan 0.000 0.403 152 V N -1.523 118.391 119.914 -0.001 0.000 2.823 152 V HA 1.027 5.147 4.120 0.000 0.000 0.312 152 V C -0.093 176.012 176.094 0.018 0.000 1.072 152 V CA -0.296 62.023 62.300 0.033 0.000 0.937 152 V CB 1.220 33.084 31.823 0.067 0.000 1.013 152 V HN 2.342 nan 8.190 nan 0.000 0.430 153 A N 3.547 126.379 122.820 0.019 0.000 2.515 153 A HA 0.899 5.219 4.320 0.000 0.000 0.298 153 A C -1.617 175.969 177.584 0.003 0.000 1.059 153 A CA -0.621 51.422 52.037 0.010 0.000 0.698 153 A CB 1.895 20.899 19.000 0.006 0.000 1.289 153 A HN 1.306 nan 8.150 nan 0.000 0.404 154 L N 2.195 123.421 121.223 0.005 0.000 2.343 154 L HA 0.626 4.966 4.340 0.000 0.000 0.278 154 L C -0.943 175.926 176.870 -0.001 0.000 0.996 154 L CA -0.175 54.664 54.840 -0.002 0.000 0.831 154 L CB 1.156 43.222 42.059 0.013 0.000 1.232 154 L HN 0.688 nan 8.230 nan 0.000 0.413 155 L N 5.443 126.638 121.223 -0.046 0.000 2.344 155 L HA 0.617 4.957 4.340 0.000 0.000 0.272 155 L C -0.500 176.407 176.870 0.061 0.000 1.035 155 L CA -0.649 54.167 54.840 -0.040 0.000 0.807 155 L CB 1.767 43.650 42.059 -0.292 0.000 1.237 155 L HN 0.520 nan 8.230 nan 0.000 0.442 156 I N 1.229 121.917 120.570 0.196 0.000 2.865 156 I HA 0.380 4.550 4.170 0.000 0.000 0.302 156 I C -0.497 175.793 176.117 0.288 0.000 1.140 156 I CA -1.045 60.392 61.300 0.228 0.000 1.021 156 I CB 2.348 40.423 38.000 0.125 0.000 1.233 156 I HN 0.445 nan 8.210 nan 0.000 0.427 157 R N 4.094 124.697 120.500 0.172 0.000 2.316 157 R HA 0.165 4.505 4.340 0.000 0.000 0.314 157 R C -0.196 176.110 176.300 0.009 0.000 1.069 157 R CA -0.195 55.905 56.100 0.001 0.000 0.959 157 R CB 0.770 31.030 30.300 -0.067 0.000 0.987 157 R HN 0.658 nan 8.270 nan 0.000 0.446 158 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 158 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 158 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 158 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481