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 1knk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIGHGFDVH AFGGEGPIII GGVRIPYEKG LLAHSDGDVA LHALTDALLG DATA SEQUENCE AAALGDIGKL FPDTDPAFKG ADSRELLREA WRRIQAKGYT LGNVDVTIIA DATA SEQUENCE QAPKMLPHIP QMRVFIAEDL GCHMDDVNVK ATTTEKLGFT GRGEGIACEA DATA SEQUENCE VALLIK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.346 55.300 0.076 0.000 0.988 1 M CB 0.000 32.664 32.600 0.107 0.000 1.302 2 R N 1.360 121.891 120.500 0.051 0.000 2.515 2 R HA 0.624 4.970 4.340 0.009 0.000 0.291 2 R C -1.541 174.752 176.300 -0.011 0.000 1.046 2 R CA -0.288 55.815 56.100 0.004 0.000 0.914 2 R CB 2.996 33.253 30.300 -0.071 0.000 1.191 2 R HN 0.233 nan 8.270 nan 0.000 0.435 3 I N 0.851 121.419 120.570 -0.002 0.000 2.498 3 I HA 0.699 4.875 4.170 0.009 0.000 0.301 3 I C -0.219 175.903 176.117 0.009 0.000 0.984 3 I CA -0.331 60.974 61.300 0.009 0.000 1.204 3 I CB 1.912 39.925 38.000 0.021 0.000 1.362 3 I HN 0.689 nan 8.210 nan 0.000 0.471 4 G N 4.638 113.453 108.800 0.025 0.000 2.660 4 G HA2 0.399 4.364 3.960 0.009 0.000 0.294 4 G HA3 0.399 4.364 3.960 0.009 0.000 0.294 4 G C -2.074 172.885 174.900 0.098 0.000 1.369 4 G CA -0.298 44.827 45.100 0.042 0.000 0.912 4 G HN 0.708 nan 8.290 nan 0.000 0.479 5 H N -0.251 118.825 119.070 0.010 0.000 2.759 5 H HA 0.679 5.241 4.556 0.009 0.000 0.354 5 H C -0.699 174.658 175.328 0.049 0.000 1.074 5 H CA -0.205 55.859 56.048 0.027 0.000 1.226 5 H CB 1.923 31.698 29.762 0.023 0.000 1.648 5 H HN 0.881 nan 8.280 nan 0.000 0.529 6 G N 2.648 111.135 108.800 -0.522 0.000 2.533 6 G HA2 0.533 4.498 3.960 0.009 0.000 0.304 6 G HA3 0.533 4.498 3.960 0.009 0.000 0.304 6 G C -2.137 172.606 174.900 -0.262 0.000 1.263 6 G CA -0.639 44.307 45.100 -0.256 0.000 0.964 6 G HN 0.398 nan 8.290 nan 0.000 0.479 7 F N 0.631 120.479 119.950 -0.170 0.000 2.635 7 F HA 0.616 5.148 4.527 0.008 0.000 0.314 7 F C -2.053 173.720 175.800 -0.046 0.000 1.119 7 F CA -0.843 57.107 58.000 -0.083 0.000 1.000 7 F CB 2.649 41.673 39.000 0.041 0.000 1.278 7 F HN 0.570 nan 8.300 nan 0.000 0.446 8 D N 3.535 123.302 120.400 -1.055 0.000 2.717 8 D HA 0.590 5.236 4.640 0.009 0.000 0.223 8 D C -1.856 173.941 176.300 -0.838 0.000 1.240 8 D CA -0.162 53.368 54.000 -0.784 0.000 0.801 8 D CB 2.457 43.037 40.800 -0.367 0.000 1.556 8 D HN 0.710 nan 8.370 nan 0.000 0.462 9 V N 0.229 119.748 119.914 -0.657 0.000 3.007 9 V HA 0.822 4.948 4.120 0.009 0.000 0.311 9 V C -1.483 174.335 176.094 -0.459 0.000 1.120 9 V CA -0.324 61.716 62.300 -0.433 0.000 0.980 9 V CB 1.954 33.660 31.823 -0.195 0.000 1.033 9 V HN 0.761 nan 8.190 nan 0.000 0.429 10 H N 1.581 120.566 119.070 -0.140 0.000 2.961 10 H HA 0.845 5.407 4.556 0.009 0.000 0.371 10 H C -0.179 175.026 175.328 -0.206 0.000 1.190 10 H CA -0.173 55.788 56.048 -0.146 0.000 1.138 10 H CB 2.204 31.885 29.762 -0.135 0.000 1.816 10 H HN 1.214 nan 8.280 nan 0.000 0.551 11 A N 2.353 125.173 122.820 0.001 0.000 2.295 11 A HA 0.522 4.848 4.320 0.009 0.000 0.318 11 A C -0.802 176.749 177.584 -0.055 0.000 1.134 11 A CA -0.466 51.539 52.037 -0.054 0.000 0.827 11 A CB 0.320 19.331 19.000 0.018 0.000 1.136 11 A HN 0.537 nan 8.150 nan 0.000 0.493 12 F N 0.519 120.537 119.950 0.113 0.000 2.399 12 F HA 0.515 5.047 4.527 0.007 0.000 0.313 12 F C 1.283 177.131 175.800 0.080 0.000 1.202 12 F CA 1.144 59.211 58.000 0.111 0.000 1.192 12 F CB 1.200 40.292 39.000 0.152 0.000 1.256 12 F HN 0.871 nan 8.300 nan 0.000 0.558 13 G N 0.022 109.022 108.800 0.333 0.000 2.693 13 G HA2 0.430 4.396 3.960 0.009 0.000 0.290 13 G HA3 0.430 4.396 3.960 0.009 0.000 0.290 13 G C -0.290 174.684 174.900 0.123 0.000 1.378 13 G CA -0.371 44.832 45.100 0.172 0.000 1.120 13 G HN 1.334 nan 8.290 nan 0.000 0.609 14 G N 1.559 110.408 108.800 0.081 0.000 2.215 14 G HA2 0.332 4.298 3.960 0.009 0.000 0.187 14 G HA3 0.332 4.298 3.960 0.009 0.000 0.187 14 G C 0.624 175.546 174.900 0.037 0.000 1.039 14 G CA 0.959 46.092 45.100 0.054 0.000 0.771 14 G HN 1.879 nan 8.290 nan 0.000 0.507 15 E N -1.011 119.200 120.200 0.017 0.000 3.669 15 E HA -0.342 4.014 4.350 0.009 0.000 0.355 15 E C 1.683 178.289 176.600 0.011 0.000 1.404 15 E CA 1.966 58.360 56.400 -0.009 0.000 1.689 15 E CB -1.775 27.918 29.700 -0.012 0.000 1.592 15 E HN 1.938 nan 8.360 nan 0.000 0.353 16 G N 3.102 111.912 108.800 0.016 0.000 3.291 16 G HA2 0.020 3.985 3.960 0.009 0.000 0.224 16 G HA3 0.020 3.985 3.960 0.009 0.000 0.224 16 G C -2.212 172.719 174.900 0.053 0.000 1.178 16 G CA 0.118 45.233 45.100 0.025 0.000 0.862 16 G HN 0.211 nan 8.290 nan 0.000 0.546 17 P HA 0.209 nan 4.420 nan 0.000 0.270 17 P C 0.452 177.799 177.300 0.078 0.000 1.227 17 P CA -0.022 63.120 63.100 0.069 0.000 0.788 17 P CB 0.469 32.190 31.700 0.035 0.000 0.926 18 I N -1.975 118.648 120.570 0.088 0.000 2.863 18 I HA 0.627 4.802 4.170 0.009 0.000 0.311 18 I C -0.706 175.406 176.117 -0.009 0.000 1.026 18 I CA -1.147 60.192 61.300 0.065 0.000 1.077 18 I CB 1.684 39.758 38.000 0.124 0.000 1.262 18 I HN 0.095 nan 8.210 nan 0.000 0.461 19 I N 4.216 124.761 120.570 -0.042 0.000 2.447 19 I HA 0.484 4.660 4.170 0.009 0.000 0.287 19 I C -0.908 175.152 176.117 -0.094 0.000 1.023 19 I CA -0.380 60.876 61.300 -0.074 0.000 1.083 19 I CB 2.027 39.976 38.000 -0.085 0.000 1.245 19 I HN 0.472 nan 8.210 nan 0.000 0.434 20 I N 4.851 125.367 120.570 -0.090 0.000 2.512 20 I HA 0.413 4.589 4.170 0.009 0.000 0.287 20 I C 0.704 176.788 176.117 -0.054 0.000 1.069 20 I CA -0.401 60.847 61.300 -0.088 0.000 1.056 20 I CB 2.034 39.988 38.000 -0.077 0.000 1.229 20 I HN 0.835 nan 8.210 nan 0.000 0.429 21 G N 3.955 112.719 108.800 -0.061 0.000 2.198 21 G HA2 -0.100 3.866 3.960 0.009 0.000 0.260 21 G HA3 -0.100 3.866 3.960 0.009 0.000 0.260 21 G C 1.005 175.933 174.900 0.047 0.000 1.025 21 G CA 0.446 45.541 45.100 -0.008 0.000 0.769 21 G HN 1.668 nan 8.290 nan 0.000 0.507 22 G N -3.050 105.718 108.800 -0.054 0.000 2.179 22 G HA2 -0.050 3.916 3.960 0.009 0.000 0.260 22 G HA3 -0.050 3.916 3.960 0.009 0.000 0.260 22 G C 0.451 175.331 174.900 -0.034 0.000 0.977 22 G CA 0.662 45.664 45.100 -0.163 0.000 0.641 22 G HN 1.684 nan 8.290 nan 0.000 0.533 23 V N 1.174 121.146 119.914 0.096 0.000 2.481 23 V HA 0.521 4.647 4.120 0.009 0.000 0.286 23 V C 0.969 177.039 176.094 -0.039 0.000 1.042 23 V CA -0.663 61.704 62.300 0.111 0.000 0.928 23 V CB 1.670 33.530 31.823 0.061 0.000 0.986 23 V HN 0.444 nan 8.190 nan 0.000 0.462 24 R N 4.649 125.134 120.500 -0.026 0.000 2.210 24 R HA 0.490 4.836 4.340 0.009 0.000 0.338 24 R C -1.072 175.158 176.300 -0.117 0.000 1.062 24 R CA -0.263 55.806 56.100 -0.053 0.000 0.902 24 R CB 0.175 30.469 30.300 -0.011 0.000 1.050 24 R HN 0.678 nan 8.270 nan 0.000 0.461 25 I N 7.540 128.026 120.570 -0.140 0.000 2.377 25 I HA 0.362 4.538 4.170 0.009 0.000 0.293 25 I C -1.862 174.258 176.117 0.005 0.000 0.987 25 I CA -2.621 58.577 61.300 -0.171 0.000 1.185 25 I CB 2.075 39.921 38.000 -0.256 0.000 1.341 25 I HN 0.540 nan 8.210 nan 0.000 0.455 26 P HA 0.165 nan 4.420 nan 0.000 0.275 26 P C -1.462 175.964 177.300 0.211 0.000 1.227 26 P CA -0.059 63.105 63.100 0.107 0.000 0.781 26 P CB 0.901 32.656 31.700 0.091 0.000 0.906 27 Y N -0.169 120.129 120.300 -0.002 0.000 2.583 27 Y HA 0.035 4.590 4.550 0.008 0.000 0.330 27 Y C 1.311 177.180 175.900 -0.052 0.000 1.185 27 Y CA -0.629 57.455 58.100 -0.027 0.000 1.107 27 Y CB 1.123 39.571 38.460 -0.019 0.000 1.344 27 Y HN 0.355 nan 8.280 nan 0.000 0.463 28 E N 2.397 122.078 120.200 -0.864 0.000 2.095 28 E HA -0.240 4.116 4.350 0.009 0.000 0.212 28 E C -0.312 176.043 176.600 -0.408 0.000 1.044 28 E CA 1.876 57.888 56.400 -0.646 0.000 0.857 28 E CB 0.015 29.221 29.700 -0.822 0.000 0.764 28 E HN 0.400 nan 8.360 nan 0.000 0.462 29 K N -0.520 119.602 120.400 -0.464 0.000 2.245 29 K HA 0.536 4.862 4.320 0.009 0.000 0.234 29 K C 0.012 176.727 176.600 0.192 0.000 1.021 29 K CA -0.493 55.741 56.287 -0.088 0.000 0.898 29 K CB 1.856 34.302 32.500 -0.091 0.000 1.163 29 K HN 0.099 nan 8.250 nan 0.000 0.459 30 G N 0.130 109.072 108.800 0.237 0.000 2.932 30 G HA2 0.598 4.563 3.960 0.009 0.000 0.283 30 G HA3 0.598 4.563 3.960 0.009 0.000 0.283 30 G C -1.140 173.958 174.900 0.330 0.000 1.336 30 G CA -0.879 44.377 45.100 0.261 0.000 1.056 30 G HN 0.306 nan 8.290 nan 0.000 0.522 31 L N 0.523 121.845 121.223 0.165 0.000 2.309 31 L HA 0.336 4.682 4.340 0.009 0.000 0.282 31 L C 0.534 177.392 176.870 -0.021 0.000 1.036 31 L CA -0.792 54.072 54.840 0.039 0.000 0.806 31 L CB 1.676 43.685 42.059 -0.085 0.000 1.220 31 L HN 0.347 nan 8.230 nan 0.000 0.429 32 L N 3.197 124.407 121.223 -0.022 0.000 2.239 32 L HA 0.306 4.652 4.340 0.009 0.000 0.214 32 L C 0.677 177.495 176.870 -0.087 0.000 1.144 32 L CA 1.567 56.402 54.840 -0.007 0.000 2.496 32 L CB -0.422 41.663 42.059 0.043 0.000 2.295 32 L HN 0.867 nan 8.230 nan 0.000 0.967 33 A N -1.633 121.161 122.820 -0.043 0.000 2.434 33 A HA -0.199 4.126 4.320 0.009 0.000 0.686 33 A C -0.341 177.319 177.584 0.127 0.000 0.138 33 A CA 0.153 52.160 52.037 -0.050 0.000 0.027 33 A CB -1.636 17.056 19.000 -0.513 0.000 3.972 33 A HN 0.629 nan 8.150 nan 0.000 0.548 34 H N 1.355 120.443 119.070 0.030 0.000 2.640 34 H HA 0.547 5.109 4.556 0.009 0.000 0.220 34 H C 0.625 176.035 175.328 0.137 0.000 1.852 34 H CA 1.068 57.153 56.048 0.061 0.000 1.275 34 H CB 0.072 29.866 29.762 0.053 0.000 1.675 34 H HN 1.746 nan 8.280 nan 0.000 0.523 35 S N 0.403 116.179 115.700 0.126 0.000 2.744 35 S HA 0.021 4.497 4.470 0.009 0.000 0.284 35 S C -1.622 172.991 174.600 0.023 0.000 0.979 35 S CA -1.259 57.003 58.200 0.103 0.000 0.870 35 S CB 0.502 63.810 63.200 0.179 0.000 1.094 35 S HN 0.370 nan 8.310 nan 0.000 0.458 36 D N 1.411 121.801 120.400 -0.016 0.000 2.451 36 D HA 0.188 4.834 4.640 0.009 0.000 0.254 36 D C 1.027 177.278 176.300 -0.082 0.000 1.204 36 D CA 0.457 54.421 54.000 -0.060 0.000 0.896 36 D CB 0.096 40.852 40.800 -0.073 0.000 1.136 36 D HN 1.025 nan 8.370 nan 0.000 0.499 37 G N 2.710 111.398 108.800 -0.187 0.000 2.819 37 G HA2 -0.094 3.872 3.960 0.009 0.000 0.272 37 G HA3 -0.094 3.872 3.960 0.009 0.000 0.272 37 G C 0.131 174.909 174.900 -0.202 0.000 0.701 37 G CA -0.398 44.485 45.100 -0.362 0.000 2.095 37 G HN 0.566 nan 8.290 nan 0.000 0.577 38 D N 2.222 122.394 120.400 -0.380 0.000 2.563 38 D HA 0.067 4.712 4.640 0.009 0.000 0.222 38 D C 2.029 177.993 176.300 -0.561 0.000 1.145 38 D CA -0.384 53.365 54.000 -0.418 0.000 1.001 38 D CB 0.813 41.380 40.800 -0.388 0.000 1.049 38 D HN 0.176 nan 8.370 nan 0.000 0.515 39 V N 2.086 121.864 119.914 -0.227 0.000 2.370 39 V HA -0.290 3.836 4.120 0.009 0.000 0.252 39 V C 2.186 178.155 176.094 -0.209 0.000 1.068 39 V CA 1.929 64.105 62.300 -0.207 0.000 1.061 39 V CB -1.068 30.652 31.823 -0.170 0.000 0.656 39 V HN 0.386 nan 8.190 nan 0.000 0.455 40 A N 0.965 123.677 122.820 -0.181 0.000 1.858 40 A HA -0.062 4.264 4.320 0.009 0.000 0.216 40 A C 2.294 179.804 177.584 -0.124 0.000 1.190 40 A CA 2.283 54.240 52.037 -0.133 0.000 0.617 40 A CB -0.733 18.206 19.000 -0.101 0.000 0.827 40 A HN 0.577 nan 8.150 nan 0.000 0.443 41 L N -1.480 119.652 121.223 -0.152 0.000 2.056 41 L HA -0.204 4.141 4.340 0.009 0.000 0.207 41 L C 2.569 179.437 176.870 -0.003 0.000 1.078 41 L CA 1.664 56.449 54.840 -0.093 0.000 0.749 41 L CB -0.957 41.041 42.059 -0.103 0.000 0.901 41 L HN 0.567 nan 8.230 nan 0.000 0.433 42 H N -0.439 118.591 119.070 -0.066 0.000 2.352 42 H HA -0.160 4.401 4.556 0.009 0.000 0.299 42 H C 2.316 177.596 175.328 -0.080 0.000 1.097 42 H CA 0.834 56.847 56.048 -0.057 0.000 1.311 42 H CB 0.068 29.808 29.762 -0.036 0.000 1.377 42 H HN 0.411 nan 8.280 nan 0.000 0.504 43 A N 0.909 123.730 122.820 0.001 0.000 1.968 43 A HA -0.102 4.224 4.320 0.009 0.000 0.217 43 A C 2.231 179.775 177.584 -0.066 0.000 1.169 43 A CA 0.883 52.880 52.037 -0.067 0.000 0.638 43 A CB -0.363 18.559 19.000 -0.131 0.000 0.812 43 A HN 0.283 nan 8.150 nan 0.000 0.446 44 L N -0.179 121.010 121.223 -0.057 0.000 2.072 44 L HA -0.057 4.288 4.340 0.009 0.000 0.205 44 L C 2.385 179.227 176.870 -0.047 0.000 1.079 44 L CA 2.756 57.556 54.840 -0.066 0.000 0.752 44 L CB -1.163 40.849 42.059 -0.077 0.000 0.906 44 L HN 0.353 nan 8.230 nan 0.000 0.436 45 T N -0.529 114.014 114.554 -0.018 0.000 2.708 45 T HA -0.171 4.184 4.350 0.009 0.000 0.266 45 T C 1.569 176.273 174.700 0.006 0.000 1.037 45 T CA 1.549 63.650 62.100 0.001 0.000 1.146 45 T CB -0.397 68.482 68.868 0.018 0.000 0.865 45 T HN 0.371 nan 8.240 nan 0.000 0.435 46 D N 1.192 121.594 120.400 0.004 0.000 2.149 46 D HA -0.065 4.581 4.640 0.009 0.000 0.198 46 D C 2.364 178.665 176.300 0.000 0.000 0.990 46 D CA 1.275 55.279 54.000 0.007 0.000 0.839 46 D CB -0.294 40.512 40.800 0.010 0.000 0.948 46 D HN 0.409 nan 8.370 nan 0.000 0.460 47 A N 0.930 123.735 122.820 -0.024 0.000 1.845 47 A HA -0.139 4.186 4.320 0.009 0.000 0.215 47 A C 2.475 180.054 177.584 -0.009 0.000 1.195 47 A CA 0.952 52.974 52.037 -0.025 0.000 0.616 47 A CB -0.897 18.069 19.000 -0.057 0.000 0.832 47 A HN 0.186 nan 8.150 nan 0.000 0.443 48 L N -1.125 120.094 121.223 -0.007 0.000 1.990 48 L HA -0.224 4.122 4.340 0.009 0.000 0.213 48 L C 2.552 179.441 176.870 0.032 0.000 1.072 48 L CA 1.080 55.936 54.840 0.027 0.000 0.755 48 L CB -0.636 41.456 42.059 0.057 0.000 0.889 48 L HN 0.299 nan 8.230 nan 0.000 0.432 49 L N 0.124 121.367 121.223 0.033 0.000 2.046 49 L HA -0.110 4.236 4.340 0.009 0.000 0.208 49 L C 2.562 179.431 176.870 -0.002 0.000 1.077 49 L CA 2.094 56.947 54.840 0.022 0.000 0.747 49 L CB -1.616 40.457 42.059 0.023 0.000 0.896 49 L HN 0.234 nan 8.230 nan 0.000 0.432 50 G N -1.749 107.053 108.800 0.004 0.000 2.471 50 G HA2 -0.116 3.850 3.960 0.009 0.000 0.219 50 G HA3 -0.116 3.850 3.960 0.009 0.000 0.219 50 G C 1.568 176.458 174.900 -0.017 0.000 1.125 50 G CA 0.761 45.865 45.100 0.006 0.000 0.775 50 G HN 0.509 nan 8.290 nan 0.000 0.548 51 A N 0.604 123.396 122.820 -0.047 0.000 1.984 51 A HA 0.569 4.895 4.320 0.009 0.000 0.214 51 A C 2.517 179.975 177.584 -0.210 0.000 1.173 51 A CA 1.446 53.425 52.037 -0.096 0.000 0.673 51 A CB -0.238 18.706 19.000 -0.093 0.000 0.830 51 A HN 0.579 nan 8.150 nan 0.000 0.453 52 A N -1.299 121.383 122.820 -0.231 0.000 2.208 52 A HA 0.489 4.815 4.320 0.009 0.000 0.209 52 A C 1.358 178.898 177.584 -0.073 0.000 1.161 52 A CA 1.067 52.910 52.037 -0.324 0.000 0.782 52 A CB -0.871 18.016 19.000 -0.188 0.000 0.816 52 A HN 1.979 nan 8.150 nan 0.000 0.477 53 A N -1.326 121.469 122.820 -0.042 0.000 2.734 53 A HA -0.126 4.200 4.320 0.009 0.000 0.296 53 A C 0.503 178.100 177.584 0.022 0.000 1.474 53 A CA 1.078 53.117 52.037 0.005 0.000 0.735 53 A CB -2.231 16.785 19.000 0.027 0.000 1.062 53 A HN 0.706 nan 8.150 nan 0.000 0.463 54 L N -1.480 119.752 121.223 0.015 0.000 3.069 54 L HA 0.528 4.874 4.340 0.009 0.000 0.271 54 L C 1.378 178.256 176.870 0.013 0.000 1.201 54 L CA 0.429 55.282 54.840 0.021 0.000 1.015 54 L CB 0.216 42.291 42.059 0.026 0.000 1.371 54 L HN 1.556 nan 8.230 nan 0.000 0.574 55 G N 1.485 110.292 108.800 0.012 0.000 2.348 55 G HA2 -0.136 3.829 3.960 0.009 0.000 0.199 55 G HA3 -0.136 3.829 3.960 0.009 0.000 0.199 55 G C -1.276 173.632 174.900 0.013 0.000 1.235 55 G CA 0.029 45.135 45.100 0.010 0.000 1.264 55 G HN 0.237 nan 8.290 nan 0.000 0.543 56 D N -0.697 119.708 120.400 0.009 0.000 3.937 56 D HA 0.281 4.926 4.640 0.009 0.000 0.250 56 D C 0.434 176.740 176.300 0.010 0.000 1.434 56 D CA 0.219 54.227 54.000 0.013 0.000 0.834 56 D CB -1.276 39.536 40.800 0.019 0.000 1.395 56 D HN 1.671 nan 8.370 nan 0.000 0.778 57 I N 0.606 121.183 120.570 0.012 0.000 7.627 57 I HA -0.190 3.985 4.170 0.009 0.000 0.126 57 I C 0.897 177.020 176.117 0.009 0.000 1.803 57 I CA 1.324 62.646 61.300 0.036 0.000 2.130 57 I CB -1.064 36.974 38.000 0.063 0.000 3.611 57 I HN 0.694 nan 8.210 nan 0.000 0.197 58 G N 2.908 111.700 108.800 -0.014 0.000 4.665 58 G HA2 0.112 4.077 3.960 0.009 0.000 0.219 58 G HA3 0.112 4.077 3.960 0.009 0.000 0.219 58 G C 0.388 175.269 174.900 -0.031 0.000 0.664 58 G CA -0.217 44.852 45.100 -0.053 0.000 0.907 58 G HN 0.364 nan 8.290 nan 0.000 0.689 59 K N -0.084 120.303 120.400 -0.022 0.000 2.387 59 K HA 0.397 4.723 4.320 0.009 0.000 0.197 59 K C 2.016 178.595 176.600 -0.035 0.000 1.127 59 K CA 1.016 57.292 56.287 -0.019 0.000 0.950 59 K CB 0.248 32.738 32.500 -0.017 0.000 1.017 59 K HN 0.411 nan 8.250 nan 0.000 0.519 60 L N -3.589 117.583 121.223 -0.085 0.000 2.624 60 L HA 0.482 4.827 4.340 0.009 0.000 0.222 60 L C 0.408 177.204 176.870 -0.123 0.000 1.046 60 L CA 0.320 55.000 54.840 -0.266 0.000 0.872 60 L CB 0.003 41.778 42.059 -0.473 0.000 1.190 60 L HN -0.058 nan 8.230 nan 0.000 0.487 61 F N 2.125 121.972 119.950 -0.172 0.000 2.449 61 F HA 0.565 5.097 4.527 0.009 0.000 0.329 61 F C -2.151 173.630 175.800 -0.031 0.000 1.245 61 F CA -2.135 55.824 58.000 -0.069 0.000 1.193 61 F CB 0.594 39.534 39.000 -0.100 0.000 1.425 61 F HN -0.074 nan 8.300 nan 0.000 0.544 62 P HA 0.024 nan 4.420 nan 0.000 0.206 62 P C 0.103 177.087 177.300 -0.527 0.000 1.085 62 P CA 0.967 63.894 63.100 -0.288 0.000 0.746 62 P CB 0.526 32.152 31.700 -0.125 0.000 0.586 63 D N -5.153 115.045 120.400 -0.336 0.000 1.756 63 D HA -0.013 4.632 4.640 0.009 0.000 0.648 63 D C -0.067 176.152 176.300 -0.136 0.000 0.769 63 D CA 0.715 54.535 54.000 -0.301 0.000 1.133 63 D CB 0.002 40.658 40.800 -0.239 0.000 1.444 63 D HN 0.286 nan 8.370 nan 0.000 0.482 64 T N -0.647 113.850 114.554 -0.094 0.000 3.448 64 T HA 0.325 4.680 4.350 0.009 0.000 0.271 64 T C -0.631 174.056 174.700 -0.022 0.000 1.002 64 T CA -0.540 61.534 62.100 -0.044 0.000 0.995 64 T CB 0.702 69.546 68.868 -0.040 0.000 1.153 64 T HN -0.172 nan 8.240 nan 0.000 0.510 65 D N 1.447 121.842 120.400 -0.010 0.000 2.575 65 D HA 0.317 4.963 4.640 0.009 0.000 0.250 65 D C -2.330 174.001 176.300 0.051 0.000 1.279 65 D CA -1.954 52.059 54.000 0.021 0.000 0.925 65 D CB 2.730 43.548 40.800 0.031 0.000 1.261 65 D HN -0.121 nan 8.370 nan 0.000 0.567 66 P HA -0.086 nan 4.420 nan 0.000 0.231 66 P C 0.776 178.086 177.300 0.016 0.000 1.154 66 P CA 0.635 63.750 63.100 0.026 0.000 0.762 66 P CB 0.306 32.010 31.700 0.008 0.000 0.790 67 A N -0.726 122.134 122.820 0.066 0.000 1.821 67 A HA -0.087 4.238 4.320 0.009 0.000 0.215 67 A C 0.677 178.208 177.584 -0.088 0.000 1.216 67 A CA 1.246 53.316 52.037 0.054 0.000 0.615 67 A CB -1.021 18.162 19.000 0.304 0.000 0.862 67 A HN 0.125 nan 8.150 nan 0.000 0.450 68 F N -0.521 119.493 119.950 0.107 0.000 2.449 68 F HA 0.440 4.973 4.527 0.009 0.000 0.344 68 F C 0.826 176.780 175.800 0.258 0.000 1.180 68 F CA -0.721 57.374 58.000 0.157 0.000 1.209 68 F CB 1.218 40.329 39.000 0.185 0.000 1.440 68 F HN 0.202 nan 8.300 nan 0.000 0.526 69 K N 2.053 122.612 120.400 0.265 0.000 2.005 69 K HA 0.257 4.583 4.320 0.009 0.000 0.214 69 K C 1.095 177.864 176.600 0.281 0.000 1.030 69 K CA 0.931 57.366 56.287 0.248 0.000 0.955 69 K CB -0.520 32.052 32.500 0.120 0.000 0.767 69 K HN 0.450 nan 8.250 nan 0.000 0.446 70 G N 0.180 109.068 108.800 0.147 0.000 2.393 70 G HA2 0.596 4.562 3.960 0.009 0.000 0.311 70 G HA3 0.596 4.562 3.960 0.009 0.000 0.311 70 G C -1.194 173.739 174.900 0.055 0.000 1.067 70 G CA 0.116 45.274 45.100 0.098 0.000 1.000 70 G HN 0.533 nan 8.290 nan 0.000 0.422 71 A N 3.101 125.933 122.820 0.020 0.000 2.605 71 A HA 0.656 4.982 4.320 0.009 0.000 0.294 71 A C -0.649 176.874 177.584 -0.102 0.000 1.062 71 A CA -0.861 51.159 52.037 -0.028 0.000 0.682 71 A CB 1.373 20.385 19.000 0.020 0.000 1.278 71 A HN 0.704 nan 8.150 nan 0.000 0.410 72 D N 0.772 121.121 120.400 -0.084 0.000 2.383 72 D HA 0.358 5.004 4.640 0.009 0.000 0.248 72 D C 1.002 177.233 176.300 -0.116 0.000 1.170 72 D CA 0.265 54.206 54.000 -0.098 0.000 0.977 72 D CB 0.574 41.318 40.800 -0.094 0.000 1.120 72 D HN 0.179 nan 8.370 nan 0.000 0.481 73 S N -0.383 115.266 115.700 -0.085 0.000 2.399 73 S HA -0.134 4.342 4.470 0.009 0.000 0.231 73 S C 1.792 176.347 174.600 -0.075 0.000 1.022 73 S CA 0.608 58.780 58.200 -0.046 0.000 0.983 73 S CB -0.169 63.005 63.200 -0.044 0.000 0.803 73 S HN 0.415 nan 8.310 nan 0.000 0.480 74 R N 1.124 121.560 120.500 -0.107 0.000 2.096 74 R HA -0.049 4.297 4.340 0.009 0.000 0.235 74 R C 2.139 178.403 176.300 -0.060 0.000 1.127 74 R CA 1.110 57.144 56.100 -0.110 0.000 0.968 74 R CB -0.343 29.851 30.300 -0.176 0.000 0.861 74 R HN 0.572 nan 8.270 nan 0.000 0.440 75 E N 0.529 120.700 120.200 -0.048 0.000 2.047 75 E HA -0.104 4.252 4.350 0.009 0.000 0.191 75 E C 2.162 178.772 176.600 0.016 0.000 0.987 75 E CA 0.833 57.235 56.400 0.004 0.000 0.799 75 E CB -0.049 29.666 29.700 0.024 0.000 0.752 75 E HN 0.226 nan 8.360 nan 0.000 0.449 76 L N 0.636 121.832 121.223 -0.045 0.000 2.046 76 L HA -0.193 4.153 4.340 0.009 0.000 0.208 76 L C 2.586 179.427 176.870 -0.048 0.000 1.077 76 L CA 0.456 55.239 54.840 -0.096 0.000 0.747 76 L CB -0.488 41.451 42.059 -0.200 0.000 0.896 76 L HN 0.203 nan 8.230 nan 0.000 0.432 77 L N 0.150 121.359 121.223 -0.024 0.000 1.989 77 L HA -0.207 4.139 4.340 0.009 0.000 0.211 77 L C 2.708 179.617 176.870 0.064 0.000 1.071 77 L CA 1.766 56.609 54.840 0.004 0.000 0.749 77 L CB -0.645 41.397 42.059 -0.028 0.000 0.890 77 L HN 0.079 nan 8.230 nan 0.000 0.431 78 R N -0.924 119.613 120.500 0.062 0.000 2.127 78 R HA -0.216 4.130 4.340 0.009 0.000 0.238 78 R C 2.229 178.619 176.300 0.150 0.000 1.134 78 R CA 1.520 57.696 56.100 0.125 0.000 0.975 78 R CB -0.110 30.241 30.300 0.086 0.000 0.865 78 R HN 0.486 nan 8.270 nan 0.000 0.447 79 E N 0.227 120.480 120.200 0.089 0.000 2.051 79 E HA -0.047 4.309 4.350 0.009 0.000 0.189 79 E C 1.676 178.298 176.600 0.037 0.000 0.979 79 E CA 1.521 57.956 56.400 0.060 0.000 0.803 79 E CB -0.206 29.485 29.700 -0.014 0.000 0.761 79 E HN 0.283 nan 8.360 nan 0.000 0.451 80 A N 1.137 123.972 122.820 0.025 0.000 1.908 80 A HA -0.196 4.130 4.320 0.009 0.000 0.218 80 A C 2.299 179.987 177.584 0.174 0.000 1.181 80 A CA 1.515 53.584 52.037 0.053 0.000 0.627 80 A CB -1.477 17.552 19.000 0.047 0.000 0.818 80 A HN 0.694 nan 8.150 nan 0.000 0.445 81 W N 0.280 121.572 121.300 -0.013 0.000 2.363 81 W HA -0.160 4.506 4.660 0.009 0.000 0.296 81 W C 2.419 178.952 176.519 0.023 0.000 1.212 81 W CA 1.320 58.669 57.345 0.008 0.000 1.260 81 W CB -0.124 29.343 29.460 0.011 0.000 1.131 81 W HN 0.341 nan 8.180 nan 0.000 0.530 82 R N 0.390 120.905 120.500 0.026 0.000 2.070 82 R HA -0.171 4.175 4.340 0.009 0.000 0.233 82 R C 2.462 178.690 176.300 -0.121 0.000 1.137 82 R CA 1.823 57.862 56.100 -0.100 0.000 0.945 82 R CB -0.341 29.961 30.300 0.004 0.000 0.845 82 R HN 0.156 nan 8.270 nan 0.000 0.430 83 R N 0.070 120.543 120.500 -0.045 0.000 2.105 83 R HA -0.119 4.227 4.340 0.009 0.000 0.239 83 R C 2.324 178.598 176.300 -0.044 0.000 1.135 83 R CA 1.435 57.516 56.100 -0.031 0.000 0.967 83 R CB -0.392 29.905 30.300 -0.005 0.000 0.861 83 R HN 0.314 nan 8.270 nan 0.000 0.442 84 I N 1.201 121.736 120.570 -0.058 0.000 2.226 84 I HA -0.281 3.894 4.170 0.009 0.000 0.245 84 I C 2.358 178.390 176.117 -0.142 0.000 1.100 84 I CA 1.440 62.718 61.300 -0.036 0.000 1.374 84 I CB -0.316 37.704 38.000 0.033 0.000 1.057 84 I HN 0.238 nan 8.210 nan 0.000 0.413 85 Q N 0.620 120.173 119.800 -0.411 0.000 2.224 85 Q HA -0.121 4.224 4.340 0.009 0.000 0.203 85 Q C 2.462 178.342 176.000 -0.200 0.000 0.970 85 Q CA 1.334 56.901 55.803 -0.394 0.000 0.865 85 Q CB -0.222 28.188 28.738 -0.546 0.000 0.922 85 Q HN 0.560 nan 8.270 nan 0.000 0.445 86 A N 2.120 124.853 122.820 -0.146 0.000 1.908 86 A HA -0.191 4.134 4.320 0.009 0.000 0.218 86 A C 1.756 179.292 177.584 -0.080 0.000 1.181 86 A CA 1.327 53.310 52.037 -0.090 0.000 0.627 86 A CB -0.285 18.683 19.000 -0.055 0.000 0.818 86 A HN 0.162 nan 8.150 nan 0.000 0.445 87 K N -0.769 119.601 120.400 -0.050 0.000 2.591 87 K HA 0.193 4.519 4.320 0.009 0.000 0.197 87 K C 0.804 177.249 176.600 -0.258 0.000 1.026 87 K CA 0.407 56.650 56.287 -0.074 0.000 1.127 87 K CB -0.486 32.062 32.500 0.079 0.000 0.871 87 K HN 0.697 nan 8.250 nan 0.000 0.507 88 G N 1.173 109.845 108.800 -0.214 0.000 2.221 88 G HA2 -0.294 3.672 3.960 0.009 0.000 0.265 88 G HA3 -0.294 3.672 3.960 0.009 0.000 0.265 88 G C -0.492 174.211 174.900 -0.328 0.000 1.041 88 G CA -0.007 44.937 45.100 -0.261 0.000 0.807 88 G HN 0.357 nan 8.290 nan 0.000 0.502 89 Y N -0.194 120.040 120.300 -0.110 0.000 2.457 89 Y HA 0.681 5.237 4.550 0.010 0.000 0.333 89 Y C 0.926 176.766 175.900 -0.100 0.000 1.119 89 Y CA 0.061 58.119 58.100 -0.069 0.000 1.143 89 Y CB 2.249 40.688 38.460 -0.035 0.000 1.230 89 Y HN 0.372 nan 8.280 nan 0.000 0.469 90 T N 0.976 115.669 114.554 0.231 0.000 2.906 90 T HA 0.490 4.846 4.350 0.009 0.000 0.295 90 T C -1.314 173.629 174.700 0.403 0.000 1.061 90 T CA -0.926 61.323 62.100 0.248 0.000 1.000 90 T CB 1.307 70.272 68.868 0.160 0.000 1.103 90 T HN 0.486 nan 8.240 nan 0.000 0.486 91 L N 2.968 124.524 121.223 0.555 0.000 2.426 91 L HA 0.614 4.959 4.340 0.009 0.000 0.271 91 L C 1.085 178.059 176.870 0.174 0.000 1.169 91 L CA 1.006 56.044 54.840 0.332 0.000 0.836 91 L CB 0.657 42.785 42.059 0.117 0.000 1.112 91 L HN 1.008 nan 8.230 nan 0.000 0.465 92 G N 3.265 112.131 108.800 0.111 0.000 2.805 92 G HA2 0.155 4.120 3.960 0.009 0.000 0.214 92 G HA3 0.155 4.120 3.960 0.009 0.000 0.214 92 G C -0.231 174.694 174.900 0.041 0.000 1.220 92 G CA 0.573 45.719 45.100 0.076 0.000 0.854 92 G HN 0.879 nan 8.290 nan 0.000 0.623 93 N N -1.936 116.774 118.700 0.017 0.000 3.265 93 N HA 0.422 5.167 4.740 0.009 0.000 0.235 93 N C -1.262 174.232 175.510 -0.026 0.000 1.343 93 N CA -0.401 52.645 53.050 -0.007 0.000 0.904 93 N CB 2.072 40.562 38.487 0.005 0.000 1.492 93 N HN 0.663 nan 8.380 nan 0.000 0.504 94 V N -2.035 117.852 119.914 -0.045 0.000 2.925 94 V HA 0.788 4.914 4.120 0.009 0.000 0.311 94 V C -1.536 174.533 176.094 -0.042 0.000 1.104 94 V CA -0.551 61.717 62.300 -0.052 0.000 0.954 94 V CB 1.914 33.683 31.823 -0.090 0.000 1.022 94 V HN 0.891 nan 8.190 nan 0.000 0.427 95 D N 1.770 122.150 120.400 -0.033 0.000 2.757 95 D HA 0.691 5.336 4.640 0.009 0.000 0.249 95 D C -1.213 175.069 176.300 -0.030 0.000 1.168 95 D CA -0.160 53.825 54.000 -0.025 0.000 0.870 95 D CB 2.214 43.009 40.800 -0.008 0.000 1.411 95 D HN 0.619 nan 8.370 nan 0.000 0.525 96 V N 2.847 122.742 119.914 -0.032 0.000 2.495 96 V HA 0.561 4.687 4.120 0.009 0.000 0.298 96 V C 0.006 176.087 176.094 -0.023 0.000 1.031 96 V CA -0.588 61.691 62.300 -0.036 0.000 0.871 96 V CB 2.076 33.870 31.823 -0.048 0.000 0.988 96 V HN 0.629 nan 8.190 nan 0.000 0.432 97 T N 5.936 120.481 114.554 -0.015 0.000 2.833 97 T HA 0.594 4.950 4.350 0.009 0.000 0.297 97 T C -0.255 174.440 174.700 -0.008 0.000 1.015 97 T CA -0.126 61.972 62.100 -0.002 0.000 0.963 97 T CB 0.610 69.490 68.868 0.020 0.000 0.955 97 T HN 0.370 nan 8.240 nan 0.000 0.449 98 I N 3.855 124.414 120.570 -0.017 0.000 2.396 98 I HA 0.441 4.616 4.170 0.009 0.000 0.292 98 I C -0.142 175.964 176.117 -0.018 0.000 0.999 98 I CA -0.726 60.558 61.300 -0.027 0.000 1.310 98 I CB 1.109 39.090 38.000 -0.031 0.000 1.404 98 I HN 0.466 nan 8.210 nan 0.000 0.496 99 I N 6.072 126.628 120.570 -0.023 0.000 2.382 99 I HA 0.694 4.869 4.170 0.009 0.000 0.286 99 I C -0.194 175.899 176.117 -0.040 0.000 1.002 99 I CA -0.214 61.070 61.300 -0.025 0.000 1.135 99 I CB 1.514 39.505 38.000 -0.014 0.000 1.288 99 I HN 0.674 nan 8.210 nan 0.000 0.448 100 A N 4.387 127.188 122.820 -0.031 0.000 2.594 100 A HA 0.461 4.787 4.320 0.009 0.000 0.296 100 A C -0.188 177.395 177.584 -0.003 0.000 1.061 100 A CA -0.484 51.546 52.037 -0.013 0.000 0.689 100 A CB 1.922 20.920 19.000 -0.003 0.000 1.280 100 A HN 0.548 nan 8.150 nan 0.000 0.406 101 Q N 0.324 120.138 119.800 0.023 0.000 2.187 101 Q HA 0.494 4.840 4.340 0.009 0.000 0.199 101 Q C 0.432 176.442 176.000 0.018 0.000 0.957 101 Q CA 2.020 57.836 55.803 0.023 0.000 0.857 101 Q CB 0.226 28.991 28.738 0.045 0.000 0.929 101 Q HN 1.842 nan 8.270 nan 0.000 0.453 102 A N -0.559 122.260 122.820 -0.002 0.000 2.567 102 A HA 0.563 4.889 4.320 0.009 0.000 0.291 102 A C -2.787 174.613 177.584 -0.305 0.000 1.048 102 A CA -1.064 50.930 52.037 -0.072 0.000 0.661 102 A CB 0.439 19.451 19.000 0.021 0.000 1.288 102 A HN 0.085 nan 8.150 nan 0.000 0.424 103 P HA 0.314 nan 4.420 nan 0.000 0.277 103 P C -0.954 176.324 177.300 -0.035 0.000 1.276 103 P CA -0.214 62.797 63.100 -0.148 0.000 0.788 103 P CB 0.452 32.089 31.700 -0.106 0.000 1.114 104 K N 0.739 121.154 120.400 0.025 0.000 2.379 104 K HA 0.161 4.486 4.320 0.009 0.000 0.284 104 K C 1.291 177.937 176.600 0.077 0.000 1.044 104 K CA -0.208 56.097 56.287 0.030 0.000 0.974 104 K CB 0.310 32.820 32.500 0.017 0.000 0.962 104 K HN 0.318 nan 8.250 nan 0.000 0.474 105 M N 2.560 122.197 119.600 0.062 0.000 2.501 105 M HA -0.053 4.432 4.480 0.009 0.000 0.261 105 M C 1.689 178.022 176.300 0.056 0.000 1.129 105 M CA 0.585 55.954 55.300 0.114 0.000 1.126 105 M CB -0.759 31.876 32.600 0.058 0.000 1.359 105 M HN 0.651 nan 8.290 nan 0.000 0.471 106 L N 2.582 123.804 121.223 -0.001 0.000 2.058 106 L HA -0.205 4.140 4.340 0.009 0.000 0.226 106 L C -0.525 176.295 176.870 -0.082 0.000 1.089 106 L CA 2.779 57.598 54.840 -0.035 0.000 0.799 106 L CB -2.042 39.994 42.059 -0.039 0.000 0.900 106 L HN 0.172 nan 8.230 nan 0.000 0.442 107 P HA -0.113 nan 4.420 nan 0.000 0.230 107 P C 0.916 178.008 177.300 -0.347 0.000 1.158 107 P CA 1.301 64.225 63.100 -0.294 0.000 0.769 107 P CB -0.194 31.260 31.700 -0.409 0.000 0.807 108 H N -1.634 117.422 119.070 -0.023 0.000 2.740 108 H HA 0.172 4.733 4.556 0.009 0.000 0.265 108 H C 1.897 177.203 175.328 -0.036 0.000 0.978 108 H CA -0.328 55.704 56.048 -0.026 0.000 1.198 108 H CB -0.042 29.715 29.762 -0.009 0.000 1.467 108 H HN 0.024 nan 8.280 nan 0.000 0.511 109 I N 2.732 123.335 120.570 0.054 0.000 2.087 109 I HA -0.237 3.939 4.170 0.009 0.000 0.240 109 I C -0.288 175.819 176.117 -0.016 0.000 1.054 109 I CA 1.630 62.939 61.300 0.014 0.000 1.311 109 I CB -1.453 36.541 38.000 -0.009 0.000 1.024 109 I HN 0.212 nan 8.210 nan 0.000 0.402 110 P HA -0.247 nan 4.420 nan 0.000 0.216 110 P C 1.658 178.894 177.300 -0.107 0.000 1.153 110 P CA 1.720 64.778 63.100 -0.070 0.000 0.858 110 P CB -0.061 31.597 31.700 -0.071 0.000 0.789 111 Q N -0.180 119.556 119.800 -0.107 0.000 2.124 111 Q HA -0.084 4.261 4.340 0.009 0.000 0.202 111 Q C 2.424 178.278 176.000 -0.243 0.000 0.977 111 Q CA 1.640 57.308 55.803 -0.225 0.000 0.850 111 Q CB -1.023 27.615 28.738 -0.166 0.000 0.901 111 Q HN 0.180 nan 8.270 nan 0.000 0.429 112 M N -0.557 119.012 119.600 -0.052 0.000 2.117 112 M HA -0.179 4.307 4.480 0.009 0.000 0.262 112 M C 2.127 178.434 176.300 0.012 0.000 1.065 112 M CA 1.589 56.918 55.300 0.048 0.000 1.114 112 M CB -0.206 32.420 32.600 0.043 0.000 1.361 112 M HN 0.151 nan 8.290 nan 0.000 0.408 113 R N -0.230 120.241 120.500 -0.047 0.000 2.083 113 R HA -0.122 4.224 4.340 0.009 0.000 0.237 113 R C 2.148 178.400 176.300 -0.080 0.000 1.137 113 R CA 1.480 57.541 56.100 -0.065 0.000 0.951 113 R CB -0.988 29.262 30.300 -0.085 0.000 0.851 113 R HN 0.287 nan 8.270 nan 0.000 0.434 114 V N 0.902 120.733 119.914 -0.140 0.000 2.287 114 V HA -0.270 3.855 4.120 0.009 0.000 0.248 114 V C 2.169 178.231 176.094 -0.052 0.000 1.053 114 V CA 1.920 64.123 62.300 -0.162 0.000 1.027 114 V CB -0.632 31.020 31.823 -0.286 0.000 0.646 114 V HN 0.229 nan 8.190 nan 0.000 0.447 115 F N -0.407 119.514 119.950 -0.049 0.000 2.075 115 F HA -0.197 4.335 4.527 0.009 0.000 0.297 115 F C 2.317 178.078 175.800 -0.064 0.000 1.113 115 F CA 1.644 59.615 58.000 -0.048 0.000 1.218 115 F CB -0.268 38.703 39.000 -0.047 0.000 0.984 115 F HN 0.092 nan 8.300 nan 0.000 0.472 116 I N 0.079 120.724 120.570 0.126 0.000 2.226 116 I HA -0.273 3.902 4.170 0.009 0.000 0.245 116 I C 2.392 178.475 176.117 -0.057 0.000 1.100 116 I CA 1.166 62.464 61.300 -0.003 0.000 1.374 116 I CB -0.653 37.323 38.000 -0.040 0.000 1.057 116 I HN 0.044 nan 8.210 nan 0.000 0.413 117 A N -0.367 122.424 122.820 -0.048 0.000 2.252 117 A HA -0.112 4.214 4.320 0.009 0.000 0.207 117 A C 2.119 179.692 177.584 -0.019 0.000 1.194 117 A CA 0.898 52.897 52.037 -0.064 0.000 0.809 117 A CB -0.526 18.420 19.000 -0.090 0.000 0.814 117 A HN 0.541 nan 8.150 nan 0.000 0.482 118 E N -0.678 119.530 120.200 0.013 0.000 2.290 118 E HA -0.048 4.308 4.350 0.009 0.000 0.199 118 E C 0.205 176.834 176.600 0.049 0.000 0.912 118 E CA 0.269 56.700 56.400 0.052 0.000 0.924 118 E CB 0.273 30.034 29.700 0.102 0.000 0.901 118 E HN 0.402 nan 8.360 nan 0.000 0.487 119 D N 0.486 120.896 120.400 0.017 0.000 2.328 119 D HA 0.072 4.717 4.640 0.009 0.000 0.226 119 D C 1.001 177.268 176.300 -0.057 0.000 1.066 119 D CA 0.396 54.402 54.000 0.011 0.000 0.861 119 D CB 0.718 41.510 40.800 -0.013 0.000 0.912 119 D HN 0.263 nan 8.370 nan 0.000 0.521 120 L N -1.174 119.959 121.223 -0.150 0.000 3.259 120 L HA 0.283 4.629 4.340 0.009 0.000 0.292 120 L C 1.264 178.131 176.870 -0.005 0.000 1.219 120 L CA -0.157 54.401 54.840 -0.469 0.000 1.035 120 L CB 0.779 42.368 42.059 -0.784 0.000 1.424 120 L HN 0.030 nan 8.230 nan 0.000 0.603 121 G N 1.161 110.020 108.800 0.097 0.000 2.527 121 G HA2 -0.372 3.593 3.960 0.009 0.000 0.268 121 G HA3 -0.372 3.593 3.960 0.009 0.000 0.268 121 G C 0.313 175.267 174.900 0.090 0.000 1.175 121 G CA 0.263 45.451 45.100 0.148 0.000 0.962 121 G HN 1.000 nan 8.290 nan 0.000 0.560 122 C N -2.809 116.563 119.300 0.120 0.000 0.168 122 C HA 0.080 4.545 4.460 0.009 0.000 0.017 122 C C 0.424 175.488 174.990 0.124 0.000 0.171 122 C CA 0.903 59.983 59.018 0.104 0.000 0.499 122 C CB -1.488 26.284 27.740 0.053 0.000 3.212 122 C HN 2.411 nan 8.230 nan 0.000 1.118 123 H N 1.883 120.959 119.070 0.011 0.000 2.496 123 H HA 0.577 5.139 4.556 0.010 0.000 0.342 123 H C 1.314 176.636 175.328 -0.011 0.000 1.170 123 H CA -0.062 55.988 56.048 0.002 0.000 1.274 123 H CB 0.717 30.482 29.762 0.006 0.000 1.538 123 H HN 0.703 nan 8.280 nan 0.000 0.542 124 M N 0.847 120.139 119.600 -0.513 0.000 2.108 124 M HA -0.235 4.251 4.480 0.009 0.000 0.257 124 M C 0.948 177.156 176.300 -0.154 0.000 1.071 124 M CA 1.760 56.869 55.300 -0.317 0.000 1.093 124 M CB -0.197 32.174 32.600 -0.383 0.000 1.345 124 M HN 0.673 nan 8.290 nan 0.000 0.403 125 D N 0.501 120.849 120.400 -0.088 0.000 2.357 125 D HA -0.148 4.498 4.640 0.009 0.000 0.216 125 D C 0.787 177.090 176.300 0.005 0.000 0.973 125 D CA 1.095 55.098 54.000 0.005 0.000 0.912 125 D CB -0.357 40.495 40.800 0.088 0.000 0.900 125 D HN 0.437 nan 8.370 nan 0.000 0.501 126 D N 0.096 120.495 120.400 -0.002 0.000 2.340 126 D HA 0.033 4.679 4.640 0.009 0.000 0.217 126 D C 0.278 176.554 176.300 -0.040 0.000 1.081 126 D CA 0.069 54.065 54.000 -0.007 0.000 0.842 126 D CB 1.111 41.916 40.800 0.008 0.000 0.934 126 D HN 0.034 nan 8.370 nan 0.000 0.511 127 V N 0.220 120.102 119.914 -0.053 0.000 2.623 127 V HA 0.542 4.668 4.120 0.009 0.000 0.304 127 V C -1.554 174.508 176.094 -0.054 0.000 1.054 127 V CA -0.747 61.514 62.300 -0.064 0.000 0.882 127 V CB 2.286 34.059 31.823 -0.084 0.000 1.002 127 V HN -0.159 nan 8.190 nan 0.000 0.424 128 N N 3.946 122.619 118.700 -0.044 0.000 2.272 128 N HA 0.854 5.599 4.740 0.009 0.000 0.305 128 N C -1.554 173.936 175.510 -0.034 0.000 1.103 128 N CA -0.379 52.650 53.050 -0.035 0.000 0.791 128 N CB 2.363 40.835 38.487 -0.024 0.000 1.356 128 N HN 0.644 nan 8.380 nan 0.000 0.486 129 V N 2.115 122.011 119.914 -0.029 0.000 2.808 129 V HA 0.556 4.682 4.120 0.009 0.000 0.308 129 V C -0.947 175.136 176.094 -0.018 0.000 1.099 129 V CA -0.817 61.468 62.300 -0.025 0.000 0.920 129 V CB 1.847 33.656 31.823 -0.024 0.000 1.014 129 V HN 0.843 nan 8.190 nan 0.000 0.425 130 K N 2.840 123.231 120.400 -0.014 0.000 2.536 130 K HA 0.977 5.302 4.320 0.009 0.000 0.269 130 K C -1.099 175.496 176.600 -0.008 0.000 0.965 130 K CA -0.849 55.432 56.287 -0.010 0.000 0.860 130 K CB 2.867 35.362 32.500 -0.008 0.000 1.423 130 K HN 0.857 nan 8.250 nan 0.000 0.438 131 A N 0.614 123.430 122.820 -0.007 0.000 2.423 131 A HA 0.790 5.115 4.320 0.009 0.000 0.304 131 A C -1.129 176.451 177.584 -0.007 0.000 1.104 131 A CA -0.702 51.331 52.037 -0.007 0.000 0.757 131 A CB 2.246 21.244 19.000 -0.004 0.000 1.313 131 A HN 0.634 nan 8.150 nan 0.000 0.423 132 T N -0.714 113.834 114.554 -0.008 0.000 2.903 132 T HA 0.511 4.867 4.350 0.009 0.000 0.299 132 T C 1.141 175.833 174.700 -0.015 0.000 1.093 132 T CA 0.402 62.496 62.100 -0.009 0.000 1.002 132 T CB 1.491 70.355 68.868 -0.006 0.000 1.127 132 T HN 1.118 nan 8.240 nan 0.000 0.488 133 T N -0.523 114.022 114.554 -0.014 0.000 3.009 133 T HA 0.134 4.489 4.350 0.009 0.000 0.258 133 T C 1.372 176.055 174.700 -0.028 0.000 1.063 133 T CA 1.363 63.454 62.100 -0.016 0.000 1.139 133 T CB -0.355 68.507 68.868 -0.009 0.000 0.890 133 T HN 0.821 nan 8.240 nan 0.000 0.471 134 T N 0.828 115.363 114.554 -0.031 0.000 6.424 134 T HA -0.192 4.164 4.350 0.009 0.000 0.279 134 T C -0.013 174.667 174.700 -0.035 0.000 2.176 134 T CA 1.320 63.392 62.100 -0.046 0.000 3.628 134 T CB -1.566 67.250 68.868 -0.086 0.000 1.165 134 T HN 0.717 nan 8.240 nan 0.000 1.080 135 E N 0.226 120.413 120.200 -0.021 0.000 2.513 135 E HA -0.196 4.160 4.350 0.009 0.000 0.257 135 E C 0.294 176.888 176.600 -0.009 0.000 1.098 135 E CA 1.381 57.773 56.400 -0.012 0.000 0.752 135 E CB -1.865 27.828 29.700 -0.011 0.000 1.324 135 E HN 0.936 nan 8.360 nan 0.000 0.403 136 K N -1.148 119.246 120.400 -0.009 0.000 3.096 136 K HA -0.235 4.091 4.320 0.009 0.000 0.266 136 K C 1.058 177.655 176.600 -0.004 0.000 1.043 136 K CA 1.125 57.413 56.287 0.001 0.000 0.758 136 K CB -1.310 31.196 32.500 0.010 0.000 1.260 136 K HN 0.331 nan 8.250 nan 0.000 0.481 137 L N -1.305 119.904 121.223 -0.024 0.000 2.471 137 L HA 0.135 4.481 4.340 0.009 0.000 0.186 137 L C 1.862 178.716 176.870 -0.027 0.000 1.191 137 L CA 1.074 55.901 54.840 -0.022 0.000 0.835 137 L CB -0.346 41.697 42.059 -0.027 0.000 1.092 137 L HN 0.412 nan 8.230 nan 0.000 0.495 138 G N -0.308 108.443 108.800 -0.082 0.000 2.514 138 G HA2 -0.056 3.909 3.960 0.009 0.000 0.245 138 G HA3 -0.056 3.909 3.960 0.009 0.000 0.245 138 G C 0.608 175.473 174.900 -0.058 0.000 1.488 138 G CA 0.211 45.260 45.100 -0.085 0.000 1.063 138 G HN 0.322 nan 8.290 nan 0.000 0.557 139 F N -0.189 119.795 119.950 0.058 0.000 2.365 139 F HA 0.019 4.550 4.527 0.006 0.000 0.300 139 F C 2.499 178.347 175.800 0.080 0.000 1.090 139 F CA 1.556 59.596 58.000 0.066 0.000 1.408 139 F CB -1.286 37.750 39.000 0.060 0.000 1.060 139 F HN 0.294 nan 8.300 nan 0.000 0.534 140 T N -2.458 111.720 114.554 -0.627 0.000 2.942 140 T HA 0.144 4.499 4.350 0.009 0.000 0.265 140 T C 2.216 176.867 174.700 -0.081 0.000 1.062 140 T CA 0.752 62.664 62.100 -0.314 0.000 1.139 140 T CB -1.142 67.451 68.868 -0.457 0.000 0.883 140 T HN 0.372 nan 8.240 nan 0.000 0.468 141 G N 1.424 110.164 108.800 -0.101 0.000 2.422 141 G HA2 -0.098 3.867 3.960 0.009 0.000 0.218 141 G HA3 -0.098 3.867 3.960 0.009 0.000 0.218 141 G C 1.758 176.678 174.900 0.033 0.000 1.140 141 G CA -0.106 44.979 45.100 -0.024 0.000 0.775 141 G HN 0.487 nan 8.290 nan 0.000 0.545 142 R N -0.012 120.526 120.500 0.063 0.000 2.310 142 R HA 0.214 4.560 4.340 0.009 0.000 0.202 142 R C 1.750 178.133 176.300 0.139 0.000 0.933 142 R CA 0.415 56.572 56.100 0.095 0.000 1.054 142 R CB 0.106 30.473 30.300 0.110 0.000 0.985 142 R HN 0.348 nan 8.270 nan 0.000 0.489 143 G N 1.466 110.373 108.800 0.179 0.000 2.155 143 G HA2 -0.338 3.628 3.960 0.009 0.000 0.257 143 G HA3 -0.338 3.628 3.960 0.009 0.000 0.257 143 G C 0.583 175.744 174.900 0.435 0.000 0.983 143 G CA 0.630 45.896 45.100 0.277 0.000 0.676 143 G HN 0.461 nan 8.290 nan 0.000 0.528 144 E N -0.336 120.085 120.200 0.368 0.000 2.204 144 E HA 0.327 4.682 4.350 0.009 0.000 0.194 144 E C 1.617 178.457 176.600 0.400 0.000 0.989 144 E CA 0.792 57.415 56.400 0.371 0.000 0.824 144 E CB 0.120 29.997 29.700 0.295 0.000 0.756 144 E HN 0.876 nan 8.360 nan 0.000 0.477 145 G N 0.024 109.048 108.800 0.373 0.000 2.490 145 G HA2 0.513 4.478 3.960 0.009 0.000 0.308 145 G HA3 0.513 4.478 3.960 0.009 0.000 0.308 145 G C -1.901 172.956 174.900 -0.072 0.000 1.286 145 G CA -0.807 44.285 45.100 -0.013 0.000 0.825 145 G HN 0.067 nan 8.290 nan 0.000 0.479 146 I N -0.221 120.244 120.570 -0.175 0.000 2.619 146 I HA 0.766 4.941 4.170 0.009 0.000 0.292 146 I C -0.407 175.691 176.117 -0.033 0.000 1.100 146 I CA -0.950 60.284 61.300 -0.111 0.000 1.043 146 I CB 1.928 39.778 38.000 -0.250 0.000 1.239 146 I HN 1.020 nan 8.210 nan 0.000 0.420 147 A N 5.780 128.588 122.820 -0.020 0.000 2.430 147 A HA 0.865 5.190 4.320 0.009 0.000 0.300 147 A C -1.622 175.891 177.584 -0.118 0.000 1.124 147 A CA -0.532 51.457 52.037 -0.080 0.000 0.766 147 A CB 1.720 20.769 19.000 0.081 0.000 1.328 147 A HN 0.827 nan 8.150 nan 0.000 0.424 148 C N 0.228 119.391 119.300 -0.229 0.000 2.880 148 C HA 0.775 5.240 4.460 0.009 0.000 0.320 148 C C -0.936 173.981 174.990 -0.121 0.000 1.176 148 C CA -0.245 58.685 59.018 -0.146 0.000 1.390 148 C CB 0.899 28.544 27.740 -0.158 0.000 1.846 148 C HN 1.015 nan 8.230 nan 0.000 0.478 149 E N 2.416 122.623 120.200 0.012 0.000 2.238 149 E HA 0.808 5.163 4.350 0.009 0.000 0.267 149 E C -0.927 175.641 176.600 -0.053 0.000 0.887 149 E CA -0.356 56.081 56.400 0.062 0.000 0.769 149 E CB 2.026 31.855 29.700 0.215 0.000 1.187 149 E HN 1.030 nan 8.360 nan 0.000 0.416 150 A N 2.207 124.925 122.820 -0.169 0.000 2.539 150 A HA 0.705 5.031 4.320 0.009 0.000 0.296 150 A C -1.194 176.300 177.584 -0.150 0.000 1.073 150 A CA -0.620 51.339 52.037 -0.130 0.000 0.700 150 A CB 1.387 20.320 19.000 -0.112 0.000 1.296 150 A HN 0.492 nan 8.150 nan 0.000 0.405 151 V N -2.050 117.835 119.914 -0.050 0.000 3.040 151 V HA 1.053 5.179 4.120 0.009 0.000 0.312 151 V C -0.093 175.994 176.094 -0.012 0.000 1.115 151 V CA -0.219 62.083 62.300 0.003 0.000 0.998 151 V CB 1.122 32.980 31.823 0.060 0.000 1.042 151 V HN 2.427 nan 8.190 nan 0.000 0.433 152 A N 2.250 125.070 122.820 -0.000 0.000 2.588 152 A HA 0.985 5.310 4.320 0.009 0.000 0.290 152 A C -1.890 175.695 177.584 0.003 0.000 1.136 152 A CA -0.708 51.322 52.037 -0.012 0.000 0.681 152 A CB 1.904 20.886 19.000 -0.030 0.000 1.282 152 A HN 1.494 nan 8.150 nan 0.000 0.421 153 L N -0.086 121.143 121.223 0.009 0.000 2.482 153 L HA 0.785 5.131 4.340 0.009 0.000 0.263 153 L C -1.114 175.789 176.870 0.055 0.000 0.957 153 L CA -0.078 54.776 54.840 0.025 0.000 0.836 153 L CB 1.790 43.868 42.059 0.030 0.000 1.324 153 L HN 0.778 nan 8.230 nan 0.000 0.406 154 L N 3.443 124.702 121.223 0.060 0.000 2.194 154 L HA 0.784 5.130 4.340 0.009 0.000 0.248 154 L C -0.767 176.225 176.870 0.204 0.000 1.071 154 L CA -0.977 53.944 54.840 0.135 0.000 0.901 154 L CB 1.887 43.963 42.059 0.028 0.000 1.497 154 L HN 0.622 nan 8.230 nan 0.000 0.442 155 I N -2.072 118.691 120.570 0.322 0.000 3.493 155 I HA 0.689 4.865 4.170 0.009 0.000 0.315 155 I C -0.769 175.424 176.117 0.127 0.000 1.202 155 I CA -0.954 60.477 61.300 0.218 0.000 0.943 155 I CB 1.504 39.582 38.000 0.130 0.000 1.349 155 I HN 0.710 nan 8.210 nan 0.000 0.480 156 K N 0.000 120.444 120.400 0.073 0.000 2.780 156 K HA 0.000 4.326 4.320 0.009 0.000 0.191 156 K CA 0.000 56.300 56.287 0.023 0.000 0.838 156 K CB 0.000 32.501 32.500 0.002 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543