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 3f34_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVXXQAGL GEYLFERLTL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 Q N 3.506 123.294 119.800 -0.019 0.000 2.291 3 Q HA 0.007 4.346 4.340 -0.002 0.000 0.205 3 Q C 1.577 177.560 176.000 -0.028 0.000 0.970 3 Q CA 1.747 57.538 55.803 -0.020 0.000 0.876 3 Q CB -0.592 28.134 28.738 -0.019 0.000 0.935 3 Q HN 0.888 nan 8.270 nan 0.000 0.455 4 I N -2.499 118.047 120.570 -0.039 0.000 3.854 4 I HA 0.226 4.395 4.170 -0.002 0.000 0.312 4 I C 0.989 177.068 176.117 -0.064 0.000 1.273 4 I CA -0.656 60.611 61.300 -0.056 0.000 1.298 4 I CB 0.150 38.106 38.000 -0.074 0.000 1.071 4 I HN -0.086 nan 8.210 nan 0.000 0.428 5 R N 2.938 123.410 120.500 -0.046 0.000 2.484 5 R HA 0.149 4.488 4.340 -0.002 0.000 0.293 5 R C -0.504 175.788 176.300 -0.013 0.000 1.023 5 R CA 0.412 56.494 56.100 -0.031 0.000 1.037 5 R CB 0.358 30.666 30.300 0.013 0.000 0.951 5 R HN 0.513 nan 8.270 nan 0.000 0.418 6 Q N 3.662 123.456 119.800 -0.009 0.000 2.280 6 Q HA 0.054 4.393 4.340 -0.002 0.000 0.259 6 Q C -0.967 175.051 176.000 0.030 0.000 0.964 6 Q CA -0.380 55.423 55.803 0.001 0.000 0.844 6 Q CB 1.121 29.843 28.738 -0.026 0.000 1.334 6 Q HN 0.937 nan 8.270 nan 0.000 0.423 7 N N 2.881 121.607 118.700 0.043 0.000 2.725 7 N HA -0.262 4.477 4.740 -0.002 0.000 0.249 7 N C -1.744 173.837 175.510 0.120 0.000 1.103 7 N CA 0.519 53.602 53.050 0.056 0.000 0.707 7 N CB -0.318 38.194 38.487 0.042 0.000 1.043 7 N HN 0.550 nan 8.380 nan 0.000 0.553 8 Y N 1.576 121.851 120.300 -0.042 0.000 2.447 8 Y HA 0.345 4.894 4.550 -0.001 0.000 0.325 8 Y C 0.159 176.033 175.900 -0.043 0.000 0.976 8 Y CA -0.583 57.488 58.100 -0.047 0.000 1.280 8 Y CB 0.572 38.994 38.460 -0.063 0.000 1.104 8 Y HN 0.184 nan 8.280 nan 0.000 0.486 9 S N 1.538 117.073 115.700 -0.274 0.000 2.585 9 S HA 0.081 4.550 4.470 -0.002 0.000 0.273 9 S C 1.313 175.728 174.600 -0.308 0.000 1.339 9 S CA 0.082 58.149 58.200 -0.222 0.000 1.028 9 S CB 1.186 64.283 63.200 -0.171 0.000 0.906 9 S HN 0.787 nan 8.310 nan 0.000 0.528 10 T N -0.473 113.973 114.554 -0.179 0.000 2.881 10 T HA -0.092 4.257 4.350 -0.002 0.000 0.270 10 T C 1.209 175.804 174.700 -0.175 0.000 1.068 10 T CA 1.367 63.372 62.100 -0.158 0.000 1.131 10 T CB -0.625 68.190 68.868 -0.088 0.000 0.871 10 T HN 0.692 nan 8.240 nan 0.000 0.479 11 E N 0.861 120.963 120.200 -0.164 0.000 2.072 11 E HA 0.008 4.357 4.350 -0.002 0.000 0.191 11 E C 2.351 178.845 176.600 -0.176 0.000 0.985 11 E CA 0.816 57.134 56.400 -0.137 0.000 0.801 11 E CB -0.535 29.102 29.700 -0.104 0.000 0.750 11 E HN 0.351 nan 8.360 nan 0.000 0.452 12 V N 0.949 120.700 119.914 -0.272 0.000 2.379 12 V HA -0.238 3.882 4.120 -0.002 0.000 0.245 12 V C 2.351 178.232 176.094 -0.355 0.000 1.044 12 V CA 1.945 64.057 62.300 -0.313 0.000 1.036 12 V CB -0.390 31.179 31.823 -0.424 0.000 0.664 12 V HN 0.329 nan 8.190 nan 0.000 0.453 13 E N 0.530 120.416 120.200 -0.523 0.000 2.070 13 E HA -0.284 4.065 4.350 -0.002 0.000 0.197 13 E C 2.175 178.697 176.600 -0.130 0.000 1.004 13 E CA 1.781 58.010 56.400 -0.285 0.000 0.805 13 E CB -0.241 29.339 29.700 -0.200 0.000 0.744 13 E HN 0.556 nan 8.360 nan 0.000 0.451 14 A N 1.045 123.786 122.820 -0.131 0.000 1.898 14 A HA -0.022 4.297 4.320 -0.002 0.000 0.216 14 A C 2.396 179.938 177.584 -0.070 0.000 1.181 14 A CA 1.718 53.704 52.037 -0.086 0.000 0.620 14 A CB -0.712 18.244 19.000 -0.074 0.000 0.819 14 A HN 0.435 nan 8.150 nan 0.000 0.442 15 A N -0.653 122.121 122.820 -0.077 0.000 1.969 15 A HA 0.049 4.368 4.320 -0.002 0.000 0.218 15 A C 2.185 179.746 177.584 -0.039 0.000 1.169 15 A CA 1.636 53.644 52.037 -0.049 0.000 0.635 15 A CB -0.738 18.231 19.000 -0.051 0.000 0.810 15 A HN 0.345 nan 8.150 nan 0.000 0.445 16 V N 0.883 120.765 119.914 -0.053 0.000 2.358 16 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 16 V C 2.275 178.342 176.094 -0.045 0.000 1.047 16 V CA 2.015 64.291 62.300 -0.041 0.000 1.035 16 V CB -0.862 30.954 31.823 -0.012 0.000 0.658 16 V HN 0.549 nan 8.190 nan 0.000 0.452 17 N N 0.322 118.984 118.700 -0.064 0.000 2.120 17 N HA -0.144 4.595 4.740 -0.002 0.000 0.188 17 N C 1.969 177.455 175.510 -0.039 0.000 1.024 17 N CA 1.333 54.328 53.050 -0.093 0.000 0.852 17 N CB -0.325 38.089 38.487 -0.123 0.000 1.003 17 N HN 0.476 nan 8.380 nan 0.000 0.424 18 R N 0.210 120.701 120.500 -0.015 0.000 2.096 18 R HA -0.059 4.280 4.340 -0.002 0.000 0.235 18 R C 2.027 178.364 176.300 0.062 0.000 1.127 18 R CA 0.666 56.779 56.100 0.020 0.000 0.968 18 R CB -0.432 29.877 30.300 0.015 0.000 0.861 18 R HN 0.128 nan 8.270 nan 0.000 0.440 19 L N 0.707 121.966 121.223 0.060 0.000 2.093 19 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 19 L C 2.093 179.081 176.870 0.197 0.000 1.085 19 L CA 1.310 56.228 54.840 0.130 0.000 0.755 19 L CB -0.181 41.915 42.059 0.061 0.000 0.904 19 L HN -0.105 nan 8.230 nan 0.000 0.435 20 V N 0.213 120.189 119.914 0.103 0.000 2.287 20 V HA -0.350 3.769 4.120 -0.002 0.000 0.248 20 V C 2.512 178.734 176.094 0.214 0.000 1.053 20 V CA 2.147 64.533 62.300 0.144 0.000 1.027 20 V CB -0.899 30.963 31.823 0.065 0.000 0.646 20 V HN 0.644 nan 8.190 nan 0.000 0.447 21 N N -0.079 118.718 118.700 0.161 0.000 2.120 21 N HA -0.175 4.564 4.740 -0.002 0.000 0.188 21 N C 1.892 177.502 175.510 0.167 0.000 1.024 21 N CA 1.537 54.683 53.050 0.161 0.000 0.852 21 N CB -0.073 38.482 38.487 0.114 0.000 1.003 21 N HN 0.366 nan 8.380 nan 0.000 0.424 22 L N 0.558 121.884 121.223 0.172 0.000 2.046 22 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 22 L C 1.859 178.807 176.870 0.131 0.000 1.077 22 L CA 1.482 56.403 54.840 0.134 0.000 0.747 22 L CB -0.876 41.257 42.059 0.123 0.000 0.896 22 L HN 0.197 nan 8.230 nan 0.000 0.432 23 Y N -1.150 119.222 120.300 0.119 0.000 2.200 23 Y HA -0.204 4.345 4.550 -0.002 0.000 0.290 23 Y C 2.344 178.334 175.900 0.149 0.000 1.137 23 Y CA 1.375 59.565 58.100 0.151 0.000 1.163 23 Y CB -0.131 38.442 38.460 0.187 0.000 0.988 23 Y HN 0.107 nan 8.280 nan 0.000 0.518 24 L N -0.663 120.732 121.223 0.287 0.000 2.083 24 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 24 L C 2.660 179.633 176.870 0.172 0.000 1.083 24 L CA 1.133 56.095 54.840 0.204 0.000 0.752 24 L CB -0.466 41.693 42.059 0.168 0.000 0.899 24 L HN 0.130 nan 8.230 nan 0.000 0.433 25 R N 0.293 120.887 120.500 0.156 0.000 2.081 25 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 25 R C 2.268 178.626 176.300 0.097 0.000 1.131 25 R CA 1.528 57.721 56.100 0.156 0.000 0.960 25 R CB -0.259 30.108 30.300 0.111 0.000 0.856 25 R HN 0.369 nan 8.270 nan 0.000 0.436 26 A N -0.184 122.649 122.820 0.022 0.000 1.902 26 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 26 A C 2.226 179.807 177.584 -0.004 0.000 1.181 26 A CA 1.892 53.864 52.037 -0.109 0.000 0.623 26 A CB -0.711 18.211 19.000 -0.129 0.000 0.818 26 A HN 0.411 nan 8.150 nan 0.000 0.443 27 S N -1.895 113.906 115.700 0.169 0.000 2.359 27 S HA -0.213 4.256 4.470 -0.002 0.000 0.224 27 S C 1.951 176.717 174.600 0.276 0.000 1.035 27 S CA 1.770 60.126 58.200 0.260 0.000 1.018 27 S CB -0.535 62.802 63.200 0.228 0.000 0.876 27 S HN 0.612 nan 8.310 nan 0.000 0.448 28 Y N 2.314 122.661 120.300 0.080 0.000 2.181 28 Y HA -0.054 4.495 4.550 -0.002 0.000 0.288 28 Y C 2.701 178.631 175.900 0.050 0.000 1.146 28 Y CA 1.796 59.943 58.100 0.078 0.000 1.164 28 Y CB -1.225 37.275 38.460 0.067 0.000 0.982 28 Y HN 0.272 nan 8.280 nan 0.000 0.515 29 T N -0.192 114.365 114.554 0.005 0.000 2.746 29 T HA -0.214 4.135 4.350 -0.002 0.000 0.267 29 T C 1.602 176.113 174.700 -0.315 0.000 1.039 29 T CA 1.848 63.821 62.100 -0.212 0.000 1.142 29 T CB -0.544 68.113 68.868 -0.351 0.000 0.866 29 T HN 0.300 nan 8.240 nan 0.000 0.444 30 Y N 0.747 120.987 120.300 -0.099 0.000 2.293 30 Y HA 0.081 4.630 4.550 -0.001 0.000 0.291 30 Y C 2.088 177.994 175.900 0.011 0.000 1.137 30 Y CA -0.227 57.808 58.100 -0.109 0.000 1.202 30 Y CB -0.834 37.628 38.460 0.003 0.000 0.990 30 Y HN 0.114 nan 8.280 nan 0.000 0.537 31 L N -0.840 120.545 121.223 0.270 0.000 2.042 31 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 31 L C 2.598 179.676 176.870 0.347 0.000 1.076 31 L CA 2.156 57.201 54.840 0.341 0.000 0.749 31 L CB -1.035 41.263 42.059 0.398 0.000 0.893 31 L HN 0.174 nan 8.230 nan 0.000 0.432 32 S N -1.121 114.695 115.700 0.194 0.000 2.368 32 S HA -0.142 4.327 4.470 -0.002 0.000 0.224 32 S C 2.058 176.791 174.600 0.221 0.000 1.029 32 S CA 1.430 59.778 58.200 0.246 0.000 0.988 32 S CB -0.394 62.956 63.200 0.250 0.000 0.838 32 S HN 0.473 nan 8.310 nan 0.000 0.462 33 L N 0.890 121.994 121.223 -0.198 0.000 2.017 33 L HA -0.006 4.333 4.340 -0.002 0.000 0.208 33 L C 2.827 179.829 176.870 0.220 0.000 1.073 33 L CA 1.315 55.882 54.840 -0.454 0.000 0.745 33 L CB -1.026 40.361 42.059 -1.120 0.000 0.894 33 L HN 0.497 nan 8.230 nan 0.000 0.432 34 G N -0.557 108.396 108.800 0.255 0.000 2.446 34 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 34 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 34 G C 1.354 176.336 174.900 0.137 0.000 1.168 34 G CA 0.710 45.964 45.100 0.256 0.000 0.771 34 G HN 0.228 nan 8.290 nan 0.000 0.551 35 F N -0.720 119.391 119.950 0.267 0.000 2.325 35 F HA 0.103 4.629 4.527 -0.002 0.000 0.299 35 F C 2.254 178.182 175.800 0.214 0.000 1.090 35 F CA 0.540 58.671 58.000 0.218 0.000 1.392 35 F CB -0.406 38.700 39.000 0.175 0.000 1.053 35 F HN 0.238 nan 8.300 nan 0.000 0.521 36 Y N -0.354 120.109 120.300 0.272 0.000 2.181 36 Y HA -0.274 4.275 4.550 -0.002 0.000 0.288 36 Y C 1.824 177.715 175.900 -0.014 0.000 1.146 36 Y CA 1.597 59.766 58.100 0.115 0.000 1.164 36 Y CB -0.842 37.701 38.460 0.137 0.000 0.982 36 Y HN 0.004 nan 8.280 nan 0.000 0.515 37 F N 0.152 120.179 119.950 0.129 0.000 2.604 37 F HA -0.023 4.503 4.527 -0.001 0.000 0.298 37 F C 1.879 177.654 175.800 -0.042 0.000 1.131 37 F CA 1.412 59.413 58.000 0.000 0.000 1.457 37 F CB -0.361 38.746 39.000 0.179 0.000 1.095 37 F HN 0.143 nan 8.300 nan 0.000 0.574 38 D N -0.106 120.364 120.400 0.117 0.000 2.355 38 D HA -0.025 4.614 4.640 -0.002 0.000 0.218 38 D C 0.750 177.084 176.300 0.057 0.000 1.004 38 D CA 0.127 54.175 54.000 0.079 0.000 0.880 38 D CB 0.136 40.988 40.800 0.087 0.000 0.911 38 D HN 0.035 nan 8.370 nan 0.000 0.528 39 R N 0.831 121.318 120.500 -0.021 0.000 2.623 39 R HA 0.025 4.365 4.340 -0.002 0.000 0.271 39 R C 1.403 177.679 176.300 -0.041 0.000 1.043 39 R CA 0.549 56.623 56.100 -0.044 0.000 1.083 39 R CB 0.512 30.718 30.300 -0.157 0.000 0.974 39 R HN 0.326 nan 8.270 nan 0.000 0.436 40 D N 1.864 122.258 120.400 -0.010 0.000 2.264 40 D HA -0.169 4.470 4.640 -0.002 0.000 0.208 40 D C 0.302 176.591 176.300 -0.018 0.000 0.966 40 D CA 1.011 55.010 54.000 -0.002 0.000 0.864 40 D CB 0.053 40.860 40.800 0.010 0.000 0.933 40 D HN 0.597 nan 8.370 nan 0.000 0.499 41 D N 0.390 120.764 120.400 -0.042 0.000 2.325 41 D HA 0.014 4.653 4.640 -0.002 0.000 0.225 41 D C 1.487 177.742 176.300 -0.075 0.000 1.096 41 D CA -0.201 53.772 54.000 -0.044 0.000 0.844 41 D CB 0.661 41.441 40.800 -0.034 0.000 0.925 41 D HN 0.250 nan 8.370 nan 0.000 0.513 42 V N -0.025 119.820 119.914 -0.114 0.000 3.278 42 V HA 0.414 4.533 4.120 -0.002 0.000 0.215 42 V C 0.912 177.007 176.094 0.001 0.000 1.287 42 V CA 0.269 62.489 62.300 -0.135 0.000 1.302 42 V CB -0.543 31.000 31.823 -0.466 0.000 1.228 42 V HN 0.312 nan 8.190 nan 0.000 0.523 43 A N 0.989 123.812 122.820 0.005 0.000 2.578 43 A HA -0.189 4.130 4.320 -0.002 0.000 0.298 43 A C -0.216 177.423 177.584 0.092 0.000 1.472 43 A CA 0.800 52.866 52.037 0.049 0.000 0.734 43 A CB -2.015 17.008 19.000 0.038 0.000 1.091 43 A HN 0.486 nan 8.150 nan 0.000 0.426 44 L N 0.171 121.476 121.223 0.136 0.000 2.408 44 L HA 0.316 4.655 4.340 -0.002 0.000 0.257 44 L C 1.320 178.181 176.870 -0.016 0.000 1.053 44 L CA 0.055 54.951 54.840 0.093 0.000 0.922 44 L CB 1.188 43.358 42.059 0.185 0.000 1.261 44 L HN 0.700 nan 8.230 nan 0.000 0.458 45 E N 2.028 122.161 120.200 -0.111 0.000 2.153 45 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 45 E C 1.867 178.179 176.600 -0.480 0.000 0.988 45 E CA 1.414 57.643 56.400 -0.285 0.000 0.811 45 E CB 0.289 29.814 29.700 -0.292 0.000 0.746 45 E HN 0.828 nan 8.360 nan 0.000 0.466 46 G N 0.262 108.857 108.800 -0.341 0.000 2.422 46 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.218 46 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.218 46 G C 1.587 176.322 174.900 -0.274 0.000 1.140 46 G CA 0.827 45.737 45.100 -0.316 0.000 0.775 46 G HN 0.219 nan 8.290 nan 0.000 0.545 47 V N 0.344 120.086 119.914 -0.287 0.000 2.379 47 V HA -0.170 3.949 4.120 -0.002 0.000 0.245 47 V C 2.939 178.937 176.094 -0.161 0.000 1.044 47 V CA 1.464 63.531 62.300 -0.388 0.000 1.036 47 V CB -0.676 30.720 31.823 -0.713 0.000 0.664 47 V HN 0.583 nan 8.190 nan 0.000 0.453 48 C N 0.508 119.792 119.300 -0.027 0.000 2.413 48 C HA -0.257 4.202 4.460 -0.002 0.000 0.276 48 C C 2.673 177.723 174.990 0.100 0.000 1.236 48 C CA 1.845 60.929 59.018 0.110 0.000 1.735 48 C CB -1.281 26.486 27.740 0.046 0.000 2.031 48 C HN 0.709 nan 8.230 nan 0.000 0.474 49 H N -1.918 117.132 119.070 -0.033 0.000 2.423 49 H HA -0.080 4.475 4.556 -0.001 0.000 0.297 49 H C 2.096 177.385 175.328 -0.065 0.000 1.075 49 H CA 1.584 57.600 56.048 -0.055 0.000 1.342 49 H CB -0.310 29.417 29.762 -0.059 0.000 1.395 49 H HN 0.602 nan 8.280 nan 0.000 0.530 50 F N 0.937 120.795 119.950 -0.153 0.000 2.095 50 F HA -0.250 4.276 4.527 -0.002 0.000 0.298 50 F C 1.539 177.143 175.800 -0.326 0.000 1.104 50 F CA 1.383 59.189 58.000 -0.323 0.000 1.232 50 F CB -0.332 38.327 39.000 -0.569 0.000 0.987 50 F HN -0.022 nan 8.300 nan 0.000 0.475 51 F N 0.446 120.352 119.950 -0.073 0.000 2.293 51 F HA 0.068 4.594 4.527 -0.001 0.000 0.297 51 F C 2.439 178.136 175.800 -0.170 0.000 1.089 51 F CA 0.944 58.825 58.000 -0.198 0.000 1.377 51 F CB -0.878 38.161 39.000 0.066 0.000 1.051 51 F HN -0.176 nan 8.300 nan 0.000 0.511 52 R N 0.191 120.741 120.500 0.084 0.000 2.096 52 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 52 R C 1.973 178.249 176.300 -0.040 0.000 1.127 52 R CA 1.179 57.300 56.100 0.034 0.000 0.968 52 R CB -0.388 29.909 30.300 -0.005 0.000 0.861 52 R HN 0.215 nan 8.270 nan 0.000 0.440 53 E N 1.018 121.146 120.200 -0.119 0.000 2.077 53 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 53 E C 2.130 178.598 176.600 -0.219 0.000 0.989 53 E CA 0.963 57.268 56.400 -0.158 0.000 0.800 53 E CB -0.147 29.442 29.700 -0.185 0.000 0.746 53 E HN 0.350 nan 8.360 nan 0.000 0.452 54 L N 0.412 121.400 121.223 -0.391 0.000 2.141 54 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 54 L C 2.509 179.241 176.870 -0.231 0.000 1.094 54 L CA 0.918 55.446 54.840 -0.521 0.000 0.763 54 L CB -0.503 40.861 42.059 -1.159 0.000 0.908 54 L HN 0.054 nan 8.230 nan 0.000 0.437 55 A N 0.259 123.054 122.820 -0.041 0.000 1.883 55 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 55 A C 2.289 179.944 177.584 0.118 0.000 1.186 55 A CA 2.095 54.234 52.037 0.171 0.000 0.624 55 A CB -0.572 18.552 19.000 0.208 0.000 0.822 55 A HN 0.537 nan 8.150 nan 0.000 0.444 56 E N -0.147 120.083 120.200 0.050 0.000 2.072 56 E HA -0.235 4.114 4.350 -0.002 0.000 0.191 56 E C 1.860 178.484 176.600 0.040 0.000 0.985 56 E CA 1.330 57.756 56.400 0.043 0.000 0.801 56 E CB -0.254 29.451 29.700 0.010 0.000 0.750 56 E HN 0.725 nan 8.360 nan 0.000 0.452 57 E N 0.070 120.271 120.200 0.001 0.000 2.085 57 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 57 E C 2.129 178.798 176.600 0.115 0.000 0.994 57 E CA 1.031 57.439 56.400 0.013 0.000 0.801 57 E CB 0.126 29.798 29.700 -0.047 0.000 0.743 57 E HN 0.117 nan 8.360 nan 0.000 0.453 58 K N 0.464 120.968 120.400 0.173 0.000 2.103 58 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 58 K C 2.044 178.849 176.600 0.342 0.000 1.052 58 K CA 0.662 57.148 56.287 0.330 0.000 0.945 58 K CB -0.316 32.359 32.500 0.292 0.000 0.722 58 K HN 0.081 nan 8.250 nan 0.000 0.443 59 R N 1.723 122.356 120.500 0.221 0.000 2.073 59 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 59 R C 1.794 178.184 176.300 0.151 0.000 1.134 59 R CA 1.671 57.879 56.100 0.181 0.000 0.952 59 R CB -0.038 30.339 30.300 0.128 0.000 0.850 59 R HN 0.213 nan 8.270 nan 0.000 0.433 60 E N -0.732 119.534 120.200 0.110 0.000 2.085 60 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 60 E C 1.888 178.525 176.600 0.062 0.000 0.994 60 E CA 1.281 57.718 56.400 0.061 0.000 0.801 60 E CB -0.288 29.420 29.700 0.013 0.000 0.743 60 E HN 0.618 nan 8.360 nan 0.000 0.453 61 G N 1.068 109.931 108.800 0.105 0.000 2.446 61 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.217 61 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.217 61 G C 1.687 176.649 174.900 0.104 0.000 1.168 61 G CA 1.019 46.164 45.100 0.076 0.000 0.771 61 G HN 0.377 nan 8.290 nan 0.000 0.551 62 A N 0.923 123.839 122.820 0.159 0.000 1.883 62 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 62 A C 2.181 179.855 177.584 0.149 0.000 1.186 62 A CA 2.094 54.228 52.037 0.162 0.000 0.624 62 A CB -0.489 18.658 19.000 0.244 0.000 0.822 62 A HN 0.481 nan 8.150 nan 0.000 0.444 63 E N -1.044 119.239 120.200 0.138 0.000 2.110 63 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 63 E C 2.276 178.945 176.600 0.114 0.000 0.988 63 E CA 1.135 57.605 56.400 0.117 0.000 0.804 63 E CB -0.149 29.602 29.700 0.085 0.000 0.745 63 E HN 0.629 nan 8.360 nan 0.000 0.458 64 R N 0.799 121.380 120.500 0.135 0.000 2.092 64 R HA -0.103 4.236 4.340 -0.002 0.000 0.231 64 R C 2.228 178.718 176.300 0.316 0.000 1.119 64 R CA 0.842 57.059 56.100 0.195 0.000 0.970 64 R CB -0.109 30.276 30.300 0.141 0.000 0.864 64 R HN 0.147 nan 8.270 nan 0.000 0.440 65 L N 0.550 121.953 121.223 0.299 0.000 2.083 65 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 65 L C 2.347 179.230 176.870 0.021 0.000 1.083 65 L CA 1.133 56.059 54.840 0.143 0.000 0.752 65 L CB -0.282 41.785 42.059 0.014 0.000 0.899 65 L HN 0.266 nan 8.230 nan 0.000 0.433 66 L N -0.395 120.863 121.223 0.057 0.000 2.056 66 L HA -0.236 4.103 4.340 -0.002 0.000 0.207 66 L C 2.692 179.567 176.870 0.009 0.000 1.078 66 L CA 1.269 56.130 54.840 0.035 0.000 0.749 66 L CB -0.492 41.638 42.059 0.118 0.000 0.901 66 L HN 0.243 nan 8.230 nan 0.000 0.433 67 K N 0.050 120.469 120.400 0.031 0.000 2.032 67 K HA -0.267 4.052 4.320 -0.002 0.000 0.209 67 K C 2.288 178.854 176.600 -0.056 0.000 1.048 67 K CA 1.671 57.963 56.287 0.008 0.000 0.927 67 K CB -0.128 32.396 32.500 0.041 0.000 0.712 67 K HN 0.145 nan 8.250 nan 0.000 0.441 68 M N 1.185 120.721 119.600 -0.108 0.000 2.117 68 M HA -0.210 4.269 4.480 -0.002 0.000 0.262 68 M C 2.143 178.269 176.300 -0.291 0.000 1.065 68 M CA 1.839 56.965 55.300 -0.289 0.000 1.114 68 M CB -0.481 31.648 32.600 -0.785 0.000 1.361 68 M HN 0.232 nan 8.290 nan 0.000 0.408 69 Q N 0.824 120.501 119.800 -0.206 0.000 2.061 69 Q HA -0.185 4.154 4.340 -0.002 0.000 0.204 69 Q C 1.502 177.388 176.000 -0.191 0.000 0.984 69 Q CA 2.745 58.449 55.803 -0.164 0.000 0.846 69 Q CB -0.439 28.252 28.738 -0.079 0.000 0.902 69 Q HN 0.720 nan 8.270 nan 0.000 0.421 70 N N -1.018 117.603 118.700 -0.131 0.000 2.188 70 N HA -0.154 4.585 4.740 -0.002 0.000 0.184 70 N C 1.799 177.216 175.510 -0.154 0.000 1.018 70 N CA 0.926 53.908 53.050 -0.113 0.000 0.858 70 N CB -0.045 38.407 38.487 -0.059 0.000 0.989 70 N HN 0.354 nan 8.380 nan 0.000 0.426 71 Q N 0.277 119.973 119.800 -0.173 0.000 2.181 71 Q HA -0.047 4.292 4.340 -0.002 0.000 0.205 71 Q C 1.410 177.239 176.000 -0.284 0.000 0.980 71 Q CA 0.980 56.672 55.803 -0.186 0.000 0.862 71 Q CB 0.184 28.829 28.738 -0.156 0.000 0.905 71 Q HN 0.248 nan 8.270 nan 0.000 0.429 72 R N -1.129 119.112 120.500 -0.432 0.000 2.297 72 R HA 0.080 4.419 4.340 -0.002 0.000 0.197 72 R C 1.146 177.170 176.300 -0.459 0.000 0.943 72 R CA 0.857 56.580 56.100 -0.628 0.000 1.038 72 R CB 0.507 30.003 30.300 -1.341 0.000 0.957 72 R HN 0.426 nan 8.270 nan 0.000 0.484 73 G N 0.136 108.764 108.800 -0.286 0.000 2.141 73 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.231 73 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.231 73 G C 0.486 175.356 174.900 -0.051 0.000 0.984 73 G CA 0.024 45.042 45.100 -0.136 0.000 0.660 73 G HN 0.597 nan 8.290 nan 0.000 0.525 74 G N -0.908 107.859 108.800 -0.054 0.000 2.580 74 G HA2 0.596 4.555 3.960 -0.002 0.000 0.278 74 G HA3 0.596 4.555 3.960 -0.002 0.000 0.278 74 G C -0.225 174.687 174.900 0.019 0.000 1.212 74 G CA -0.634 44.538 45.100 0.119 0.000 0.939 74 G HN 0.288 nan 8.290 nan 0.000 0.513 75 R N -0.204 120.305 120.500 0.014 0.000 2.409 75 R HA 0.506 4.845 4.340 -0.002 0.000 0.313 75 R C 0.081 176.334 176.300 -0.077 0.000 0.953 75 R CA -0.821 55.263 56.100 -0.027 0.000 0.849 75 R CB 1.209 31.499 30.300 -0.017 0.000 1.171 75 R HN 0.666 nan 8.270 nan 0.000 0.458 76 A N 4.715 127.462 122.820 -0.121 0.000 2.520 76 A HA 0.314 4.633 4.320 -0.002 0.000 0.245 76 A C -0.159 177.213 177.584 -0.353 0.000 1.072 76 A CA 0.256 52.113 52.037 -0.301 0.000 0.761 76 A CB 0.125 18.931 19.000 -0.324 0.000 1.004 76 A HN 0.625 nan 8.150 nan 0.000 0.499 77 L N 2.615 123.567 121.223 -0.451 0.000 2.409 77 L HA 0.500 4.839 4.340 -0.002 0.000 0.272 77 L C -1.229 175.406 176.870 -0.392 0.000 0.980 77 L CA -0.360 54.309 54.840 -0.285 0.000 0.826 77 L CB 1.743 43.727 42.059 -0.125 0.000 1.268 77 L HN 0.676 nan 8.230 nan 0.000 0.407 78 F N 1.724 121.683 119.950 0.015 0.000 2.422 78 F HA 0.519 5.045 4.527 -0.002 0.000 0.333 78 F C 0.479 176.289 175.800 0.016 0.000 1.095 78 F CA -0.455 57.556 58.000 0.018 0.000 1.038 78 F CB 1.491 40.499 39.000 0.013 0.000 1.156 78 F HN 0.366 nan 8.300 nan 0.000 0.483 79 Q N 0.727 120.648 119.800 0.201 0.000 2.378 79 Q HA 0.296 4.635 4.340 -0.002 0.000 0.276 79 Q C -1.088 174.982 176.000 0.117 0.000 1.083 79 Q CA -1.031 54.846 55.803 0.124 0.000 0.856 79 Q CB 1.400 30.186 28.738 0.080 0.000 1.383 79 Q HN 0.493 nan 8.270 nan 0.000 0.458 80 D N 0.942 121.390 120.400 0.080 0.000 2.478 80 D HA 0.033 4.672 4.640 -0.002 0.000 0.234 80 D C -0.390 175.956 176.300 0.076 0.000 1.154 80 D CA 0.098 54.137 54.000 0.065 0.000 0.874 80 D CB 0.439 41.273 40.800 0.056 0.000 1.198 80 D HN 0.099 nan 8.370 nan 0.000 0.455 81 L N 3.491 124.752 121.223 0.063 0.000 2.255 81 L HA 0.109 4.448 4.340 -0.002 0.000 0.289 81 L C -0.152 176.807 176.870 0.147 0.000 1.046 81 L CA -0.445 54.447 54.840 0.086 0.000 0.816 81 L CB 0.656 42.716 42.059 0.001 0.000 1.197 81 L HN 0.155 nan 8.230 nan 0.000 0.427 82 Q N 3.900 123.789 119.800 0.148 0.000 2.361 82 Q HA 0.039 4.378 4.340 -0.002 0.000 0.276 82 Q C -0.009 176.118 176.000 0.213 0.000 1.022 82 Q CA 0.116 56.005 55.803 0.143 0.000 0.898 82 Q CB 0.471 29.264 28.738 0.092 0.000 1.246 82 Q HN 0.574 nan 8.270 nan 0.000 0.410 83 K N 2.111 122.606 120.400 0.158 0.000 2.380 83 K HA 0.287 4.606 4.320 -0.002 0.000 0.267 83 K C -2.271 174.308 176.600 -0.035 0.000 0.990 83 K CA -1.344 54.971 56.287 0.046 0.000 0.946 83 K CB -0.346 32.156 32.500 0.004 0.000 0.937 83 K HN 0.163 nan 8.250 nan 0.000 0.491 84 P HA -0.074 nan 4.420 nan 0.000 0.269 84 P C 0.374 177.659 177.300 -0.025 0.000 1.217 84 P CA -0.187 62.906 63.100 -0.011 0.000 0.783 84 P CB 0.700 32.459 31.700 0.100 0.000 0.898 85 S N -0.580 115.133 115.700 0.021 0.000 2.474 85 S HA -0.073 4.396 4.470 -0.002 0.000 0.235 85 S C 0.602 175.029 174.600 -0.287 0.000 0.997 85 S CA 0.766 58.916 58.200 -0.083 0.000 0.949 85 S CB -0.342 62.849 63.200 -0.014 0.000 0.766 85 S HN 0.403 nan 8.310 nan 0.000 0.517 86 Q N 0.060 119.505 119.800 -0.592 0.000 2.421 86 Q HA 0.415 4.754 4.340 -0.002 0.000 0.280 86 Q C -0.702 174.764 176.000 -0.890 0.000 1.085 86 Q CA -0.556 54.672 55.803 -0.957 0.000 0.807 86 Q CB 1.998 29.700 28.738 -1.728 0.000 1.405 86 Q HN 0.127 nan 8.270 nan 0.000 0.419 87 D N 0.431 120.443 120.400 -0.647 0.000 2.338 87 D HA 0.064 4.703 4.640 -0.002 0.000 0.208 87 D C -0.417 175.589 176.300 -0.491 0.000 0.997 87 D CA 0.824 54.571 54.000 -0.421 0.000 0.880 87 D CB 1.045 41.706 40.800 -0.232 0.000 0.980 87 D HN 0.411 nan 8.370 nan 0.000 0.509 88 E N -0.758 119.017 120.200 -0.709 0.000 2.248 88 E HA 0.244 4.593 4.350 -0.002 0.000 0.267 88 E C -0.470 175.477 176.600 -1.088 0.000 0.877 88 E CA -0.581 55.398 56.400 -0.701 0.000 0.759 88 E CB 1.815 31.347 29.700 -0.281 0.000 1.182 88 E HN 0.030 nan 8.360 nan 0.000 0.418 89 W N 1.777 122.241 121.300 -1.393 0.000 2.991 89 W HA 0.308 4.967 4.660 -0.001 0.000 0.391 89 W C 1.078 177.318 176.519 -0.464 0.000 1.054 89 W CA 0.306 57.146 57.345 -0.841 0.000 1.856 89 W CB 0.830 29.853 29.460 -0.728 0.000 1.132 89 W HN 0.972 nan 8.180 nan 0.000 0.601 90 G N 1.122 109.800 108.800 -0.202 0.000 2.527 90 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.268 90 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.268 90 G C 0.432 175.489 174.900 0.262 0.000 1.175 90 G CA 0.467 45.616 45.100 0.081 0.000 0.962 90 G HN 0.270 nan 8.290 nan 0.000 0.560 91 T N -3.002 111.710 114.554 0.263 0.000 2.849 91 T HA 0.595 4.944 4.350 -0.002 0.000 0.276 91 T C 1.593 176.592 174.700 0.497 0.000 0.971 91 T CA 0.982 63.284 62.100 0.337 0.000 0.949 91 T CB 1.077 70.067 68.868 0.203 0.000 1.093 91 T HN 0.949 nan 8.240 nan 0.000 0.545 92 T N 0.793 115.616 114.554 0.448 0.000 2.720 92 T HA -0.101 4.248 4.350 -0.002 0.000 0.268 92 T C 1.853 176.655 174.700 0.171 0.000 1.037 92 T CA 1.322 63.593 62.100 0.285 0.000 1.144 92 T CB -0.508 68.397 68.868 0.062 0.000 0.864 92 T HN 0.457 nan 8.240 nan 0.000 0.444 93 L N 1.927 123.205 121.223 0.092 0.000 2.013 93 L HA -0.147 4.192 4.340 -0.002 0.000 0.212 93 L C 1.872 178.813 176.870 0.119 0.000 1.073 93 L CA 1.935 56.803 54.840 0.046 0.000 0.753 93 L CB -0.900 41.170 42.059 0.019 0.000 0.890 93 L HN 0.121 nan 8.230 nan 0.000 0.432 94 D N -0.239 120.261 120.400 0.168 0.000 2.123 94 D HA -0.170 4.469 4.640 -0.002 0.000 0.196 94 D C 2.148 178.584 176.300 0.226 0.000 0.992 94 D CA 1.640 55.744 54.000 0.173 0.000 0.833 94 D CB -0.199 40.702 40.800 0.169 0.000 0.954 94 D HN 0.527 nan 8.370 nan 0.000 0.455 95 A N 0.604 123.617 122.820 0.322 0.000 1.898 95 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 95 A C 2.159 179.933 177.584 0.318 0.000 1.181 95 A CA 1.486 53.718 52.037 0.326 0.000 0.620 95 A CB -0.486 18.863 19.000 0.581 0.000 0.819 95 A HN 0.127 nan 8.150 nan 0.000 0.442 96 M N 0.002 119.809 119.600 0.345 0.000 2.159 96 M HA -0.096 4.383 4.480 -0.002 0.000 0.263 96 M C 1.827 178.253 176.300 0.210 0.000 1.063 96 M CA 1.690 57.174 55.300 0.306 0.000 1.110 96 M CB -0.397 32.287 32.600 0.140 0.000 1.374 96 M HN 0.374 nan 8.290 nan 0.000 0.411 97 K N -0.746 119.745 120.400 0.152 0.000 2.057 97 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 97 K C 1.968 178.641 176.600 0.122 0.000 1.049 97 K CA 1.445 57.801 56.287 0.115 0.000 0.931 97 K CB -0.398 32.157 32.500 0.091 0.000 0.714 97 K HN 0.432 nan 8.250 nan 0.000 0.440 98 A N 1.385 124.287 122.820 0.137 0.000 1.933 98 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 98 A C 2.338 179.966 177.584 0.074 0.000 1.175 98 A CA 1.783 53.889 52.037 0.115 0.000 0.628 98 A CB -0.615 18.494 19.000 0.182 0.000 0.814 98 A HN 0.343 nan 8.150 nan 0.000 0.444 99 A N -0.073 122.829 122.820 0.137 0.000 1.902 99 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 99 A C 2.107 179.817 177.584 0.211 0.000 1.181 99 A CA 1.516 53.700 52.037 0.244 0.000 0.623 99 A CB -0.576 18.781 19.000 0.595 0.000 0.818 99 A HN 0.490 nan 8.150 nan 0.000 0.443 100 I N -0.532 120.145 120.570 0.180 0.000 2.226 100 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 100 I C 2.337 178.508 176.117 0.089 0.000 1.100 100 I CA 0.957 62.335 61.300 0.130 0.000 1.374 100 I CB -0.228 37.834 38.000 0.105 0.000 1.057 100 I HN 0.155 nan 8.210 nan 0.000 0.413 101 V N 0.705 120.664 119.914 0.076 0.000 2.287 101 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 101 V C 2.398 178.513 176.094 0.035 0.000 1.053 101 V CA 1.819 64.149 62.300 0.051 0.000 1.027 101 V CB -0.577 31.276 31.823 0.049 0.000 0.646 101 V HN 0.370 nan 8.190 nan 0.000 0.447 102 L N 0.184 121.420 121.223 0.023 0.000 2.012 102 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 102 L C 2.497 179.370 176.870 0.004 0.000 1.073 102 L CA 1.993 56.821 54.840 -0.021 0.000 0.748 102 L CB -0.872 41.117 42.059 -0.116 0.000 0.891 102 L HN 0.273 nan 8.230 nan 0.000 0.431 103 E N 0.151 120.389 120.200 0.062 0.000 2.110 103 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 103 E C 2.184 178.812 176.600 0.048 0.000 0.988 103 E CA 1.259 57.700 56.400 0.068 0.000 0.804 103 E CB -0.217 29.551 29.700 0.112 0.000 0.745 103 E HN 0.583 nan 8.360 nan 0.000 0.458 104 K N 0.794 121.223 120.400 0.048 0.000 2.147 104 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 104 K C 2.343 178.963 176.600 0.034 0.000 1.049 104 K CA 1.445 57.757 56.287 0.042 0.000 0.936 104 K CB -0.148 32.375 32.500 0.039 0.000 0.722 104 K HN 0.096 nan 8.250 nan 0.000 0.446 105 S N 1.186 116.900 115.700 0.023 0.000 2.387 105 S HA -0.068 4.401 4.470 -0.002 0.000 0.226 105 S C 2.032 176.643 174.600 0.018 0.000 1.026 105 S CA 0.663 58.874 58.200 0.018 0.000 0.972 105 S CB -0.435 62.770 63.200 0.008 0.000 0.814 105 S HN 0.178 nan 8.310 nan 0.000 0.477 106 L N 1.838 123.059 121.223 -0.003 0.000 2.056 106 L HA -0.078 4.261 4.340 -0.002 0.000 0.207 106 L C 2.967 179.881 176.870 0.075 0.000 1.078 106 L CA 1.605 56.439 54.840 -0.011 0.000 0.749 106 L CB -0.806 41.164 42.059 -0.148 0.000 0.901 106 L HN 0.537 nan 8.230 nan 0.000 0.433 107 N N -0.251 118.492 118.700 0.073 0.000 2.120 107 N HA -0.274 4.465 4.740 -0.002 0.000 0.188 107 N C 1.959 177.517 175.510 0.079 0.000 1.024 107 N CA 1.180 54.286 53.050 0.093 0.000 0.852 107 N CB 0.172 38.702 38.487 0.072 0.000 1.003 107 N HN 0.224 nan 8.380 nan 0.000 0.424 108 Q N 0.971 120.807 119.800 0.060 0.000 2.079 108 Q HA 0.014 4.353 4.340 -0.002 0.000 0.200 108 Q C 1.834 177.870 176.000 0.061 0.000 0.974 108 Q CA 1.736 57.569 55.803 0.051 0.000 0.840 108 Q CB -0.456 28.306 28.738 0.039 0.000 0.898 108 Q HN 0.413 nan 8.270 nan 0.000 0.430 109 A N 0.223 123.084 122.820 0.069 0.000 1.908 109 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 109 A C 2.118 179.757 177.584 0.091 0.000 1.181 109 A CA 1.562 53.646 52.037 0.078 0.000 0.627 109 A CB -0.859 18.197 19.000 0.093 0.000 0.818 109 A HN 0.459 nan 8.150 nan 0.000 0.445 110 L N -0.760 120.534 121.223 0.118 0.000 2.046 110 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 110 L C 2.565 179.504 176.870 0.115 0.000 1.077 110 L CA 1.122 56.033 54.840 0.117 0.000 0.747 110 L CB -0.522 41.632 42.059 0.158 0.000 0.896 110 L HN 0.382 nan 8.230 nan 0.000 0.432 111 L N -0.729 120.551 121.223 0.094 0.000 2.056 111 L HA -0.199 4.140 4.340 -0.002 0.000 0.207 111 L C 2.225 179.155 176.870 0.100 0.000 1.078 111 L CA 0.925 55.815 54.840 0.084 0.000 0.749 111 L CB -0.647 41.439 42.059 0.045 0.000 0.901 111 L HN 0.257 nan 8.230 nan 0.000 0.433 112 D N 0.174 120.619 120.400 0.076 0.000 2.123 112 D HA -0.190 4.449 4.640 -0.002 0.000 0.196 112 D C 2.063 178.400 176.300 0.062 0.000 0.992 112 D CA 1.167 55.203 54.000 0.061 0.000 0.833 112 D CB -0.103 40.724 40.800 0.044 0.000 0.954 112 D HN 0.159 nan 8.370 nan 0.000 0.455 113 L N 0.240 121.503 121.223 0.067 0.000 2.109 113 L HA -0.095 4.245 4.340 -0.002 0.000 0.207 113 L C 2.136 179.039 176.870 0.055 0.000 1.086 113 L CA 1.616 56.482 54.840 0.042 0.000 0.760 113 L CB -0.560 41.516 42.059 0.028 0.000 0.910 113 L HN 0.107 nan 8.230 nan 0.000 0.437 114 H N -0.126 118.959 119.070 0.024 0.000 2.353 114 H HA -0.120 4.435 4.556 -0.002 0.000 0.300 114 H C 1.947 177.289 175.328 0.023 0.000 1.090 114 H CA 1.645 57.711 56.048 0.031 0.000 1.327 114 H CB 0.194 29.977 29.762 0.036 0.000 1.383 114 H HN 0.472 nan 8.280 nan 0.000 0.508 115 A N 1.129 124.053 122.820 0.174 0.000 1.902 115 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 115 A C 2.572 180.176 177.584 0.033 0.000 1.181 115 A CA 1.411 53.516 52.037 0.114 0.000 0.623 115 A CB -0.875 18.177 19.000 0.086 0.000 0.818 115 A HN 0.409 nan 8.150 nan 0.000 0.443 116 L N 0.209 121.439 121.223 0.011 0.000 2.012 116 L HA -0.060 4.279 4.340 -0.002 0.000 0.210 116 L C 2.437 179.278 176.870 -0.048 0.000 1.073 116 L CA 2.475 57.303 54.840 -0.020 0.000 0.748 116 L CB -1.188 40.854 42.059 -0.028 0.000 0.891 116 L HN 0.312 nan 8.230 nan 0.000 0.431 117 G N -1.662 107.093 108.800 -0.075 0.000 2.446 117 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 117 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 117 G C 1.604 176.445 174.900 -0.099 0.000 1.168 117 G CA 0.978 46.017 45.100 -0.103 0.000 0.771 117 G HN 0.486 nan 8.290 nan 0.000 0.551 118 S N 1.021 116.652 115.700 -0.116 0.000 2.359 118 S HA -0.069 4.400 4.470 -0.002 0.000 0.224 118 S C 2.794 177.383 174.600 -0.019 0.000 1.035 118 S CA 1.345 59.513 58.200 -0.053 0.000 1.018 118 S CB -0.441 62.764 63.200 0.010 0.000 0.876 118 S HN 0.614 nan 8.310 nan 0.000 0.448 119 A N 1.201 124.012 122.820 -0.014 0.000 1.933 119 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 119 A C 1.932 179.505 177.584 -0.017 0.000 1.175 119 A CA 1.074 53.105 52.037 -0.009 0.000 0.628 119 A CB -0.380 18.615 19.000 -0.008 0.000 0.814 119 A HN 0.408 nan 8.150 nan 0.000 0.444 120 Q N -1.076 118.706 119.800 -0.029 0.000 2.415 120 Q HA 0.286 4.625 4.340 -0.002 0.000 0.206 120 Q C 0.708 176.697 176.000 -0.019 0.000 0.946 120 Q CA 0.593 56.377 55.803 -0.031 0.000 0.951 120 Q CB -0.446 28.261 28.738 -0.052 0.000 1.026 120 Q HN 0.870 nan 8.270 nan 0.000 0.510 121 A N 2.394 125.206 122.820 -0.014 0.000 2.415 121 A HA -0.186 4.133 4.320 -0.002 0.000 0.292 121 A C -0.177 177.410 177.584 0.006 0.000 1.452 121 A CA 0.966 53.002 52.037 -0.003 0.000 0.750 121 A CB -1.517 17.484 19.000 0.003 0.000 1.099 121 A HN 0.282 nan 8.150 nan 0.000 0.391 122 D N 0.200 120.600 120.400 0.000 0.000 2.483 122 D HA 0.381 5.020 4.640 -0.002 0.000 0.281 122 D C -1.072 175.250 176.300 0.037 0.000 1.174 122 D CA -1.644 52.377 54.000 0.034 0.000 0.938 122 D CB 0.765 41.587 40.800 0.036 0.000 1.002 122 D HN 0.264 nan 8.370 nan 0.000 0.501 123 P HA -0.133 nan 4.420 nan 0.000 0.223 123 P C 1.364 178.714 177.300 0.083 0.000 1.151 123 P CA 0.673 63.799 63.100 0.045 0.000 0.787 123 P CB 0.244 31.976 31.700 0.053 0.000 0.788 124 H N 0.411 119.505 119.070 0.039 0.000 2.357 124 H HA -0.083 4.472 4.556 -0.002 0.000 0.301 124 H C 1.892 177.280 175.328 0.100 0.000 1.082 124 H CA 1.113 57.199 56.048 0.063 0.000 1.342 124 H CB -0.420 29.362 29.762 0.033 0.000 1.389 124 H HN -0.041 nan 8.280 nan 0.000 0.511 125 L N 0.802 122.118 121.223 0.155 0.000 1.994 125 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 125 L C 2.795 179.704 176.870 0.064 0.000 1.071 125 L CA 1.820 56.727 54.840 0.112 0.000 0.745 125 L CB -1.104 41.016 42.059 0.101 0.000 0.892 125 L HN 0.311 nan 8.230 nan 0.000 0.431 126 C N 0.011 119.279 119.300 -0.053 0.000 2.413 126 C HA -0.195 4.264 4.460 -0.002 0.000 0.276 126 C C 2.516 177.544 174.990 0.062 0.000 1.236 126 C CA 1.185 60.106 59.018 -0.162 0.000 1.735 126 C CB -1.296 26.255 27.740 -0.315 0.000 2.031 126 C HN 0.773 nan 8.230 nan 0.000 0.474 127 D N -0.389 120.032 120.400 0.035 0.000 2.144 127 D HA -0.178 4.461 4.640 -0.002 0.000 0.200 127 D C 1.880 178.193 176.300 0.021 0.000 0.978 127 D CA 1.034 55.047 54.000 0.022 0.000 0.833 127 D CB -0.348 40.439 40.800 -0.023 0.000 0.961 127 D HN 0.492 nan 8.370 nan 0.000 0.470 128 F N 0.732 120.609 119.950 -0.121 0.000 2.095 128 F HA -0.094 4.432 4.527 -0.002 0.000 0.298 128 F C 1.830 177.728 175.800 0.163 0.000 1.104 128 F CA 1.361 59.358 58.000 -0.004 0.000 1.232 128 F CB -0.191 38.769 39.000 -0.067 0.000 0.987 128 F HN -0.000 nan 8.300 nan 0.000 0.475 129 L N 0.002 121.357 121.223 0.220 0.000 2.093 129 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 129 L C 2.346 179.304 176.870 0.147 0.000 1.085 129 L CA 1.549 56.497 54.840 0.180 0.000 0.755 129 L CB -0.772 41.421 42.059 0.222 0.000 0.904 129 L HN 0.188 nan 8.230 nan 0.000 0.435 130 E N -0.240 120.025 120.200 0.110 0.000 2.047 130 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 130 E C 2.290 178.850 176.600 -0.066 0.000 0.987 130 E CA 1.475 57.900 56.400 0.042 0.000 0.799 130 E CB -0.027 29.708 29.700 0.057 0.000 0.752 130 E HN 0.334 nan 8.360 nan 0.000 0.449 131 S N -0.107 115.480 115.700 -0.187 0.000 2.436 131 S HA -0.052 4.417 4.470 -0.002 0.000 0.228 131 S C 1.378 175.637 174.600 -0.568 0.000 1.014 131 S CA 0.677 58.637 58.200 -0.400 0.000 0.950 131 S CB -0.022 62.852 63.200 -0.543 0.000 0.784 131 S HN 0.336 nan 8.310 nan 0.000 0.504 132 H N -1.787 117.162 119.070 -0.202 0.000 2.827 132 H HA 0.366 4.921 4.556 -0.002 0.000 0.269 132 H C 0.478 175.480 175.328 -0.543 0.000 1.031 132 H CA 0.181 55.993 56.048 -0.393 0.000 1.202 132 H CB 0.379 29.764 29.762 -0.629 0.000 1.511 132 H HN 0.404 nan 8.280 nan 0.000 0.517 133 F N -1.180 118.725 119.950 -0.074 0.000 2.411 133 F HA 0.036 4.562 4.527 -0.001 0.000 0.286 133 F C 1.756 177.575 175.800 0.031 0.000 0.858 133 F CA -0.174 57.828 58.000 0.004 0.000 1.080 133 F CB 0.096 39.104 39.000 0.014 0.000 0.961 133 F HN -0.129 nan 8.300 nan 0.000 0.742 134 L N 0.971 122.316 121.223 0.203 0.000 1.989 134 L HA -0.228 4.111 4.340 -0.002 0.000 0.211 134 L C 1.940 178.844 176.870 0.056 0.000 1.071 134 L CA 2.133 57.040 54.840 0.112 0.000 0.749 134 L CB -0.937 41.153 42.059 0.051 0.000 0.890 134 L HN 0.124 nan 8.230 nan 0.000 0.431 135 D N -1.087 119.324 120.400 0.017 0.000 2.183 135 D HA -0.198 4.441 4.640 -0.002 0.000 0.203 135 D C 2.170 178.468 176.300 -0.002 0.000 0.969 135 D CA 0.889 54.886 54.000 -0.005 0.000 0.842 135 D CB 0.112 40.895 40.800 -0.029 0.000 0.957 135 D HN 0.456 nan 8.370 nan 0.000 0.484 136 E N 0.114 120.310 120.200 -0.007 0.000 2.085 136 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 136 E C 1.646 178.263 176.600 0.028 0.000 0.994 136 E CA 1.048 57.441 56.400 -0.010 0.000 0.801 136 E CB 0.025 29.695 29.700 -0.050 0.000 0.743 136 E HN 0.167 nan 8.360 nan 0.000 0.453 137 E N 0.428 120.672 120.200 0.073 0.000 2.051 137 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 137 E C 2.319 178.949 176.600 0.051 0.000 0.991 137 E CA 0.932 57.383 56.400 0.085 0.000 0.799 137 E CB -0.385 29.390 29.700 0.125 0.000 0.748 137 E HN 0.203 nan 8.360 nan 0.000 0.449 138 V N 1.610 121.546 119.914 0.038 0.000 2.287 138 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 138 V C 2.296 178.395 176.094 0.008 0.000 1.053 138 V CA 1.940 64.252 62.300 0.020 0.000 1.027 138 V CB -0.340 31.488 31.823 0.009 0.000 0.646 138 V HN 0.242 nan 8.190 nan 0.000 0.447 139 K N -0.621 119.780 120.400 0.001 0.000 2.057 139 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 139 K C 2.064 178.658 176.600 -0.010 0.000 1.049 139 K CA 1.517 57.798 56.287 -0.011 0.000 0.931 139 K CB -0.362 32.127 32.500 -0.018 0.000 0.714 139 K HN 0.288 nan 8.250 nan 0.000 0.440 140 L N 1.357 122.581 121.223 0.002 0.000 2.056 140 L HA -0.081 4.258 4.340 -0.002 0.000 0.207 140 L C 1.862 178.746 176.870 0.025 0.000 1.078 140 L CA 1.464 56.309 54.840 0.008 0.000 0.749 140 L CB -0.165 41.900 42.059 0.011 0.000 0.901 140 L HN 0.126 nan 8.230 nan 0.000 0.433 141 I N -0.479 120.110 120.570 0.032 0.000 2.286 141 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 141 I C 2.441 178.564 176.117 0.010 0.000 1.115 141 I CA 1.215 62.537 61.300 0.037 0.000 1.392 141 I CB -0.342 37.682 38.000 0.041 0.000 1.065 141 I HN 0.250 nan 8.210 nan 0.000 0.418 142 K N 1.808 122.204 120.400 -0.007 0.000 2.026 142 K HA -0.229 4.090 4.320 -0.002 0.000 0.208 142 K C 2.051 178.611 176.600 -0.066 0.000 1.048 142 K CA 1.726 57.997 56.287 -0.027 0.000 0.929 142 K CB -0.241 32.243 32.500 -0.025 0.000 0.713 142 K HN 0.075 nan 8.250 nan 0.000 0.439 143 K N -0.139 120.206 120.400 -0.092 0.000 2.032 143 K HA -0.124 4.195 4.320 -0.002 0.000 0.209 143 K C 2.083 178.481 176.600 -0.338 0.000 1.048 143 K CA 2.004 58.159 56.287 -0.221 0.000 0.927 143 K CB -0.130 32.274 32.500 -0.160 0.000 0.712 143 K HN 0.179 nan 8.250 nan 0.000 0.441 144 M N -0.367 119.167 119.600 -0.109 0.000 2.159 144 M HA -0.077 4.402 4.480 -0.002 0.000 0.263 144 M C 2.252 178.550 176.300 -0.004 0.000 1.063 144 M CA 1.652 56.952 55.300 -0.001 0.000 1.110 144 M CB -0.370 32.311 32.600 0.136 0.000 1.374 144 M HN 0.403 nan 8.290 nan 0.000 0.411 145 G N 0.365 109.156 108.800 -0.015 0.000 2.418 145 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.217 145 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.217 145 G C 1.036 175.927 174.900 -0.015 0.000 1.158 145 G CA 1.068 46.165 45.100 -0.005 0.000 0.771 145 G HN 0.338 nan 8.290 nan 0.000 0.545 146 D N 0.134 120.502 120.400 -0.052 0.000 2.117 146 D HA -0.080 4.559 4.640 -0.002 0.000 0.197 146 D C 2.242 178.583 176.300 0.069 0.000 0.987 146 D CA 0.894 54.881 54.000 -0.021 0.000 0.829 146 D CB -0.365 40.396 40.800 -0.064 0.000 0.961 146 D HN 0.266 nan 8.370 nan 0.000 0.460 147 H N 0.169 119.241 119.070 0.003 0.000 2.321 147 H HA -0.067 4.488 4.556 -0.002 0.000 0.300 147 H C 2.141 177.349 175.328 -0.201 0.000 1.087 147 H CA 0.478 56.514 56.048 -0.019 0.000 1.319 147 H CB -0.774 28.963 29.762 -0.041 0.000 1.379 147 H HN 0.084 nan 8.280 nan 0.000 0.501 148 L N 0.566 121.790 121.223 0.001 0.000 2.043 148 L HA -0.178 4.161 4.340 -0.002 0.000 0.212 148 L C 2.195 179.015 176.870 -0.083 0.000 1.075 148 L CA 1.950 56.751 54.840 -0.065 0.000 0.752 148 L CB -1.031 41.023 42.059 -0.008 0.000 0.891 148 L HN 0.195 nan 8.230 nan 0.000 0.432 149 T N -0.248 114.283 114.554 -0.037 0.000 2.746 149 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 149 T C 1.768 176.441 174.700 -0.045 0.000 1.039 149 T CA 1.493 63.575 62.100 -0.029 0.000 1.142 149 T CB -0.276 68.590 68.868 -0.004 0.000 0.866 149 T HN 0.410 nan 8.240 nan 0.000 0.444 150 N N 0.873 119.548 118.700 -0.041 0.000 2.188 150 N HA 0.053 4.792 4.740 -0.002 0.000 0.184 150 N C 1.951 177.349 175.510 -0.187 0.000 1.018 150 N CA 0.865 53.898 53.050 -0.029 0.000 0.858 150 N CB -0.217 38.367 38.487 0.163 0.000 0.989 150 N HN 0.373 nan 8.380 nan 0.000 0.426 151 I N 1.235 121.529 120.570 -0.459 0.000 2.163 151 I HA -0.302 3.867 4.170 -0.002 0.000 0.243 151 I C 2.638 178.627 176.117 -0.214 0.000 1.085 151 I CA 1.199 62.194 61.300 -0.509 0.000 1.347 151 I CB -0.203 37.435 38.000 -0.604 0.000 1.044 151 I HN 0.088 nan 8.210 nan 0.000 0.408 152 Q N 1.232 120.945 119.800 -0.145 0.000 2.124 152 Q HA -0.230 4.109 4.340 -0.002 0.000 0.202 152 Q C 2.193 178.165 176.000 -0.047 0.000 0.977 152 Q CA 1.631 57.390 55.803 -0.073 0.000 0.850 152 Q CB -0.297 28.412 28.738 -0.048 0.000 0.901 152 Q HN 0.245 nan 8.270 nan 0.000 0.429 153 R N -0.760 119.714 120.500 -0.043 0.000 2.127 153 R HA -0.077 4.262 4.340 -0.002 0.000 0.238 153 R C 1.793 178.087 176.300 -0.010 0.000 1.134 153 R CA 1.368 57.458 56.100 -0.017 0.000 0.975 153 R CB -0.170 30.127 30.300 -0.005 0.000 0.865 153 R HN 0.370 nan 8.270 nan 0.000 0.447 154 L N 0.022 121.232 121.223 -0.021 0.000 2.446 154 L HA 0.101 4.440 4.340 -0.002 0.000 0.219 154 L C 0.672 177.544 176.870 0.003 0.000 1.116 154 L CA -0.144 54.696 54.840 0.000 0.000 0.844 154 L CB 0.536 42.602 42.059 0.012 0.000 0.970 154 L HN 0.076 nan 8.230 nan 0.000 0.457 159 A N 1.494 124.333 122.820 0.032 0.000 1.873 159 A HA 0.005 4.324 4.320 -0.002 0.000 0.215 159 A C 1.779 179.398 177.584 0.058 0.000 1.186 159 A CA 2.276 54.337 52.037 0.040 0.000 0.616 159 A CB -0.501 18.521 19.000 0.038 0.000 0.823 159 A HN 0.709 nan 8.150 nan 0.000 0.442 160 G N -0.118 108.715 108.800 0.055 0.000 2.421 160 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.216 160 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.216 160 G C 1.519 176.474 174.900 0.092 0.000 1.171 160 G CA 1.245 46.386 45.100 0.067 0.000 0.775 160 G HN 0.510 nan 8.290 nan 0.000 0.543 161 L N 1.537 122.803 121.223 0.073 0.000 2.046 161 L HA 0.121 4.460 4.340 -0.002 0.000 0.208 161 L C 2.811 179.766 176.870 0.142 0.000 1.077 161 L CA 2.448 57.349 54.840 0.102 0.000 0.747 161 L CB -0.960 41.137 42.059 0.064 0.000 0.896 161 L HN 0.169 nan 8.230 nan 0.000 0.432 162 G N -1.221 107.638 108.800 0.099 0.000 2.440 162 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.218 162 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.218 162 G C 1.505 176.475 174.900 0.117 0.000 1.154 162 G CA 0.843 45.997 45.100 0.090 0.000 0.767 162 G HN 0.555 nan 8.290 nan 0.000 0.552 163 E N -0.847 119.426 120.200 0.121 0.000 2.077 163 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 163 E C 2.076 178.778 176.600 0.170 0.000 0.989 163 E CA 0.841 57.324 56.400 0.138 0.000 0.800 163 E CB -0.326 29.457 29.700 0.140 0.000 0.746 163 E HN 0.502 nan 8.360 nan 0.000 0.452 164 Y N 1.014 121.349 120.300 0.059 0.000 2.128 164 Y HA -0.214 4.335 4.550 -0.001 0.000 0.284 164 Y C 1.895 177.807 175.900 0.020 0.000 1.154 164 Y CA 1.785 59.905 58.100 0.033 0.000 1.149 164 Y CB -0.238 38.235 38.460 0.021 0.000 0.976 164 Y HN 0.046 nan 8.280 nan 0.000 0.505 165 L N -1.450 119.804 121.223 0.052 0.000 2.093 165 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 165 L C 2.318 179.132 176.870 -0.092 0.000 1.085 165 L CA 1.355 56.161 54.840 -0.058 0.000 0.755 165 L CB -0.699 41.399 42.059 0.063 0.000 0.904 165 L HN 0.271 nan 8.230 nan 0.000 0.435 166 F N 0.966 120.828 119.950 -0.147 0.000 2.102 166 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 166 F C 2.669 178.312 175.800 -0.262 0.000 1.105 166 F CA 1.811 59.697 58.000 -0.189 0.000 1.239 166 F CB -0.188 38.708 39.000 -0.174 0.000 0.991 166 F HN 0.074 nan 8.300 nan 0.000 0.474 167 E N 0.361 120.435 120.200 -0.210 0.000 2.077 167 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 167 E C 2.287 178.633 176.600 -0.424 0.000 0.989 167 E CA 1.018 57.215 56.400 -0.339 0.000 0.800 167 E CB -0.092 29.489 29.700 -0.198 0.000 0.746 167 E HN 0.320 nan 8.360 nan 0.000 0.452 168 R N -0.144 120.079 120.500 -0.462 0.000 2.090 168 R HA 0.030 4.369 4.340 -0.002 0.000 0.228 168 R C 2.384 178.482 176.300 -0.337 0.000 1.110 168 R CA 0.679 56.520 56.100 -0.432 0.000 0.973 168 R CB -0.200 29.773 30.300 -0.545 0.000 0.869 168 R HN 0.299 nan 8.270 nan 0.000 0.440 169 L N -0.996 120.020 121.223 -0.345 0.000 2.609 169 L HA 0.135 4.474 4.340 -0.002 0.000 0.230 169 L C 1.509 178.183 176.870 -0.326 0.000 1.087 169 L CA 0.360 55.039 54.840 -0.267 0.000 0.874 169 L CB 0.335 42.285 42.059 -0.181 0.000 1.114 169 L HN 0.035 nan 8.230 nan 0.000 0.488 170 T N -0.247 113.978 114.554 -0.548 0.000 3.045 170 T HA 0.253 4.602 4.350 -0.002 0.000 0.239 170 T C 0.965 175.301 174.700 -0.607 0.000 1.008 170 T CA 0.170 61.880 62.100 -0.650 0.000 1.143 170 T CB 0.335 68.526 68.868 -1.127 0.000 0.894 170 T HN -0.084 nan 8.240 nan 0.000 0.451 171 L N 0.000 120.788 121.223 -0.724 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 171 L CA 0.000 54.529 54.840 -0.517 0.000 0.813 171 L CB 0.000 41.715 42.059 -0.573 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502