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 3bkn_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQGDPDVLKL LNEQLTSELT AINQYFLHSK MQDNWGFTEL AEHTRAESFE DATA SEQUENCE EMRHAETITD RILLLDGLPN YQRLFSLRVG QTLREQFEAD LAIEYEVLER DATA SEQUENCE LKPGIVLCRE KQDATSARLL EQILADEETH IDYLETQLQL MDKLGDALYA DATA SEQUENCE AQCVSRPPGS A 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 Q N 1.131 120.933 119.800 0.004 0.000 2.322 2 Q HA 0.633 4.973 4.340 0.001 0.000 0.256 2 Q C -0.197 175.806 176.000 0.005 0.000 0.960 2 Q CA 0.014 55.820 55.803 0.004 0.000 0.934 2 Q CB 1.499 30.239 28.738 0.004 0.000 1.200 2 Q HN 0.752 nan 8.270 nan 0.000 0.435 3 G N 3.085 111.889 108.800 0.006 0.000 2.507 3 G HA2 0.111 4.071 3.960 0.001 0.000 0.271 3 G HA3 0.111 4.071 3.960 0.001 0.000 0.271 3 G C -0.760 174.144 174.900 0.007 0.000 1.189 3 G CA -0.582 44.523 45.100 0.007 0.000 0.859 3 G HN 0.804 nan 8.290 nan 0.000 0.542 4 D N 1.663 122.067 120.400 0.007 0.000 2.458 4 D HA 0.033 4.674 4.640 0.001 0.000 0.243 4 D C -1.007 175.299 176.300 0.009 0.000 1.146 4 D CA -1.302 52.702 54.000 0.007 0.000 0.877 4 D CB 1.843 42.648 40.800 0.007 0.000 1.176 4 D HN 0.023 nan 8.370 nan 0.000 0.461 5 P HA -0.128 nan 4.420 nan 0.000 0.218 5 P C 0.678 177.985 177.300 0.012 0.000 1.148 5 P CA 0.894 64.000 63.100 0.010 0.000 0.822 5 P CB 0.422 32.128 31.700 0.010 0.000 0.784 6 D N -0.512 119.895 120.400 0.011 0.000 2.149 6 D HA -0.057 4.583 4.640 0.001 0.000 0.201 6 D C 2.096 178.404 176.300 0.014 0.000 0.972 6 D CA 0.761 54.768 54.000 0.013 0.000 0.835 6 D CB -0.254 40.552 40.800 0.011 0.000 0.966 6 D HN 0.010 nan 8.370 nan 0.000 0.476 7 V N 1.471 121.392 119.914 0.012 0.000 2.343 7 V HA -0.200 3.920 4.120 0.001 0.000 0.247 7 V C 2.648 178.750 176.094 0.013 0.000 1.051 7 V CA 1.082 63.389 62.300 0.011 0.000 1.036 7 V CB -0.359 31.469 31.823 0.009 0.000 0.654 7 V HN 0.181 nan 8.190 nan 0.000 0.451 8 L N -0.309 120.922 121.223 0.013 0.000 2.093 8 L HA -0.186 4.154 4.340 0.001 0.000 0.208 8 L C 2.583 179.463 176.870 0.017 0.000 1.085 8 L CA 1.743 56.592 54.840 0.015 0.000 0.755 8 L CB -0.525 41.543 42.059 0.014 0.000 0.904 8 L HN 0.317 nan 8.230 nan 0.000 0.435 9 K N 0.364 120.775 120.400 0.018 0.000 2.057 9 K HA -0.243 4.078 4.320 0.001 0.000 0.207 9 K C 2.163 178.780 176.600 0.028 0.000 1.049 9 K CA 1.458 57.758 56.287 0.023 0.000 0.931 9 K CB -0.086 32.428 32.500 0.023 0.000 0.714 9 K HN 0.090 nan 8.250 nan 0.000 0.440 10 L N 1.554 122.792 121.223 0.025 0.000 1.994 10 L HA -0.143 4.198 4.340 0.001 0.000 0.208 10 L C 1.980 178.865 176.870 0.026 0.000 1.071 10 L CA 1.554 56.411 54.840 0.028 0.000 0.745 10 L CB -0.518 41.555 42.059 0.022 0.000 0.892 10 L HN 0.219 nan 8.230 nan 0.000 0.431 11 L N -0.010 121.224 121.223 0.018 0.000 2.043 11 L HA -0.276 4.064 4.340 0.001 0.000 0.212 11 L C 2.423 179.297 176.870 0.007 0.000 1.075 11 L CA 1.548 56.395 54.840 0.012 0.000 0.752 11 L CB -0.943 41.123 42.059 0.011 0.000 0.891 11 L HN 0.441 nan 8.230 nan 0.000 0.432 12 N N -0.421 118.284 118.700 0.008 0.000 2.244 12 N HA -0.173 4.567 4.740 0.001 0.000 0.183 12 N C 1.800 177.305 175.510 -0.009 0.000 1.016 12 N CA 0.941 53.987 53.050 -0.007 0.000 0.866 12 N CB -0.001 38.486 38.487 -0.000 0.000 0.980 12 N HN 0.374 nan 8.380 nan 0.000 0.430 13 E N 0.516 120.737 120.200 0.034 0.000 2.051 13 E HA -0.208 4.142 4.350 0.001 0.000 0.192 13 E C 1.701 178.358 176.600 0.095 0.000 0.991 13 E CA 0.973 57.429 56.400 0.092 0.000 0.799 13 E CB 0.092 29.866 29.700 0.123 0.000 0.748 13 E HN 0.227 nan 8.360 nan 0.000 0.449 14 Q N 0.931 120.770 119.800 0.065 0.000 2.124 14 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 14 Q C 2.167 178.180 176.000 0.022 0.000 0.977 14 Q CA 1.019 56.860 55.803 0.063 0.000 0.850 14 Q CB -0.403 28.358 28.738 0.038 0.000 0.901 14 Q HN 0.255 nan 8.270 nan 0.000 0.429 15 L N -0.152 121.054 121.223 -0.029 0.000 2.042 15 L HA -0.162 4.178 4.340 0.001 0.000 0.210 15 L C 1.964 178.733 176.870 -0.168 0.000 1.076 15 L CA 2.393 57.174 54.840 -0.099 0.000 0.749 15 L CB -0.995 40.984 42.059 -0.134 0.000 0.893 15 L HN 0.222 nan 8.230 nan 0.000 0.432 16 T N -1.344 113.087 114.554 -0.205 0.000 2.746 16 T HA -0.194 4.156 4.350 0.001 0.000 0.267 16 T C 2.070 176.568 174.700 -0.337 0.000 1.039 16 T CA 1.571 63.433 62.100 -0.397 0.000 1.142 16 T CB -0.373 68.109 68.868 -0.643 0.000 0.866 16 T HN 0.452 nan 8.240 nan 0.000 0.444 17 S N 0.412 116.089 115.700 -0.039 0.000 2.370 17 S HA -0.151 4.319 4.470 0.001 0.000 0.226 17 S C 2.109 176.774 174.600 0.107 0.000 1.033 17 S CA 1.117 59.438 58.200 0.201 0.000 1.011 17 S CB -0.272 63.098 63.200 0.284 0.000 0.852 17 S HN 0.444 nan 8.310 nan 0.000 0.457 18 E N 1.021 121.257 120.200 0.059 0.000 2.072 18 E HA -0.060 4.291 4.350 0.001 0.000 0.191 18 E C 2.190 178.800 176.600 0.016 0.000 0.985 18 E CA 0.746 57.193 56.400 0.078 0.000 0.801 18 E CB -0.518 29.229 29.700 0.078 0.000 0.750 18 E HN 0.510 nan 8.360 nan 0.000 0.452 19 L N 0.920 122.091 121.223 -0.086 0.000 2.083 19 L HA -0.143 4.198 4.340 0.001 0.000 0.209 19 L C 2.521 179.355 176.870 -0.061 0.000 1.083 19 L CA 1.356 56.125 54.840 -0.118 0.000 0.752 19 L CB -0.674 41.249 42.059 -0.227 0.000 0.899 19 L HN 0.114 nan 8.230 nan 0.000 0.433 20 T N -0.103 114.419 114.554 -0.053 0.000 2.737 20 T HA -0.138 4.212 4.350 0.001 0.000 0.265 20 T C 2.061 176.785 174.700 0.039 0.000 1.038 20 T CA 1.261 63.362 62.100 0.001 0.000 1.144 20 T CB -0.266 68.645 68.868 0.071 0.000 0.866 20 T HN 0.429 nan 8.240 nan 0.000 0.434 21 A N 1.259 124.130 122.820 0.086 0.000 1.940 21 A HA -0.068 4.252 4.320 0.001 0.000 0.219 21 A C 2.274 179.988 177.584 0.216 0.000 1.176 21 A CA 1.311 53.425 52.037 0.129 0.000 0.631 21 A CB -0.908 18.244 19.000 0.253 0.000 0.814 21 A HN 0.535 nan 8.150 nan 0.000 0.446 22 I N 0.178 120.847 120.570 0.165 0.000 2.118 22 I HA -0.336 3.835 4.170 0.001 0.000 0.241 22 I C 2.168 178.387 176.117 0.170 0.000 1.070 22 I CA 1.714 63.113 61.300 0.165 0.000 1.327 22 I CB -0.593 37.440 38.000 0.055 0.000 1.034 22 I HN 0.308 nan 8.210 nan 0.000 0.405 23 N N 0.409 119.158 118.700 0.081 0.000 2.120 23 N HA -0.227 4.514 4.740 0.001 0.000 0.188 23 N C 1.771 177.302 175.510 0.035 0.000 1.024 23 N CA 1.099 54.190 53.050 0.069 0.000 0.852 23 N CB -0.437 38.059 38.487 0.015 0.000 1.003 23 N HN 0.449 nan 8.380 nan 0.000 0.424 24 Q N -0.773 118.994 119.800 -0.055 0.000 2.079 24 Q HA -0.120 4.220 4.340 0.001 0.000 0.200 24 Q C 1.385 177.186 176.000 -0.331 0.000 0.974 24 Q CA 1.252 56.885 55.803 -0.283 0.000 0.840 24 Q CB -0.062 28.491 28.738 -0.308 0.000 0.898 24 Q HN 0.369 nan 8.270 nan 0.000 0.430 25 Y N -0.910 119.366 120.300 -0.041 0.000 2.220 25 Y HA -0.172 4.379 4.550 0.001 0.000 0.291 25 Y C 1.877 177.805 175.900 0.046 0.000 1.129 25 Y CA 1.129 59.256 58.100 0.045 0.000 1.161 25 Y CB -0.457 38.048 38.460 0.074 0.000 0.997 25 Y HN 0.208 nan 8.280 nan 0.000 0.522 26 F N -0.234 119.806 119.950 0.151 0.000 2.102 26 F HA -0.227 4.301 4.527 0.001 0.000 0.298 26 F C 2.244 178.068 175.800 0.040 0.000 1.105 26 F CA 1.278 59.338 58.000 0.100 0.000 1.239 26 F CB -0.634 38.423 39.000 0.096 0.000 0.991 26 F HN 0.051 nan 8.300 nan 0.000 0.474 27 L N -0.013 121.255 121.223 0.074 0.000 2.046 27 L HA -0.217 4.123 4.340 0.001 0.000 0.208 27 L C 2.323 179.148 176.870 -0.075 0.000 1.077 27 L CA 2.056 56.877 54.840 -0.032 0.000 0.747 27 L CB -1.107 40.935 42.059 -0.029 0.000 0.896 27 L HN 0.251 nan 8.230 nan 0.000 0.432 28 H N -1.411 117.621 119.070 -0.063 0.000 2.352 28 H HA -0.154 4.402 4.556 0.001 0.000 0.299 28 H C 2.443 177.679 175.328 -0.153 0.000 1.097 28 H CA 1.321 57.312 56.048 -0.094 0.000 1.311 28 H CB 0.014 29.771 29.762 -0.008 0.000 1.377 28 H HN 0.586 nan 8.280 nan 0.000 0.504 29 S N 0.634 116.310 115.700 -0.040 0.000 2.368 29 S HA -0.133 4.337 4.470 0.001 0.000 0.224 29 S C 1.996 176.450 174.600 -0.244 0.000 1.029 29 S CA 0.830 58.945 58.200 -0.142 0.000 0.988 29 S CB 0.067 63.139 63.200 -0.213 0.000 0.838 29 S HN 0.141 nan 8.310 nan 0.000 0.462 30 K N 1.323 121.513 120.400 -0.350 0.000 2.057 30 K HA 0.126 4.447 4.320 0.001 0.000 0.207 30 K C 2.164 178.588 176.600 -0.293 0.000 1.049 30 K CA 1.486 57.590 56.287 -0.306 0.000 0.931 30 K CB -0.828 31.506 32.500 -0.277 0.000 0.714 30 K HN 0.519 nan 8.250 nan 0.000 0.440 31 M N 0.600 119.988 119.600 -0.354 0.000 2.086 31 M HA -0.212 4.269 4.480 0.001 0.000 0.261 31 M C 2.243 178.037 176.300 -0.844 0.000 1.067 31 M CA 1.651 56.553 55.300 -0.663 0.000 1.116 31 M CB -0.319 31.851 32.600 -0.716 0.000 1.348 31 M HN 0.156 nan 8.290 nan 0.000 0.407 32 Q N 0.025 119.567 119.800 -0.431 0.000 2.061 32 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 32 Q C 1.767 177.761 176.000 -0.009 0.000 0.984 32 Q CA 1.421 57.193 55.803 -0.052 0.000 0.846 32 Q CB -0.236 28.549 28.738 0.079 0.000 0.902 32 Q HN 0.420 nan 8.270 nan 0.000 0.421 33 D N 0.641 120.979 120.400 -0.103 0.000 2.106 33 D HA -0.166 4.475 4.640 0.001 0.000 0.191 33 D C 1.549 177.785 176.300 -0.107 0.000 0.997 33 D CA 0.980 54.927 54.000 -0.088 0.000 0.834 33 D CB -0.324 40.405 40.800 -0.118 0.000 0.956 33 D HN 0.181 nan 8.370 nan 0.000 0.448 34 N N -0.428 118.164 118.700 -0.180 0.000 2.364 34 N HA -0.146 4.595 4.740 0.001 0.000 0.183 34 N C 1.302 176.785 175.510 -0.045 0.000 1.022 34 N CA 0.521 53.484 53.050 -0.145 0.000 0.883 34 N CB -0.036 38.333 38.487 -0.197 0.000 0.965 34 N HN 0.358 nan 8.380 nan 0.000 0.438 35 W N 0.005 121.226 121.300 -0.131 0.000 3.139 35 W HA 0.231 4.892 4.660 0.001 0.000 0.260 35 W C 1.601 177.776 176.519 -0.573 0.000 1.312 35 W CA 0.745 57.921 57.345 -0.282 0.000 1.606 35 W CB -0.542 28.805 29.460 -0.189 0.000 1.118 35 W HN 0.147 nan 8.180 nan 0.000 0.675 36 G N -0.687 107.981 108.800 -0.221 0.000 2.179 36 G HA2 -0.279 3.682 3.960 0.001 0.000 0.220 36 G HA3 -0.279 3.682 3.960 0.001 0.000 0.220 36 G C 0.065 174.817 174.900 -0.248 0.000 0.990 36 G CA -0.337 44.595 45.100 -0.280 0.000 0.646 36 G HN 0.057 nan 8.290 nan 0.000 0.517 37 F N 3.082 123.100 119.950 0.114 0.000 2.669 37 F HA 0.339 4.866 4.527 0.001 0.000 0.353 37 F C 2.140 177.967 175.800 0.046 0.000 1.192 37 F CA 0.376 58.428 58.000 0.087 0.000 1.317 37 F CB -0.272 38.810 39.000 0.137 0.000 1.652 37 F HN 0.178 nan 8.300 nan 0.000 0.608 38 T N -3.282 111.346 114.554 0.123 0.000 2.821 38 T HA -0.140 4.210 4.350 0.001 0.000 0.267 38 T C 1.772 176.512 174.700 0.066 0.000 1.046 38 T CA 1.040 63.176 62.100 0.060 0.000 1.139 38 T CB 0.041 68.920 68.868 0.017 0.000 0.871 38 T HN 0.168 nan 8.240 nan 0.000 0.454 39 E N 1.360 121.609 120.200 0.083 0.000 2.051 39 E HA -0.032 4.318 4.350 0.001 0.000 0.192 39 E C 2.174 178.828 176.600 0.091 0.000 0.991 39 E CA 0.816 57.255 56.400 0.066 0.000 0.799 39 E CB -0.791 28.939 29.700 0.050 0.000 0.748 39 E HN 0.454 nan 8.360 nan 0.000 0.449 40 L N 0.892 122.195 121.223 0.133 0.000 2.083 40 L HA -0.068 4.272 4.340 0.001 0.000 0.209 40 L C 2.153 179.120 176.870 0.161 0.000 1.083 40 L CA 2.015 56.960 54.840 0.176 0.000 0.752 40 L CB -0.745 41.434 42.059 0.200 0.000 0.899 40 L HN 0.063 nan 8.230 nan 0.000 0.433 41 A N -0.808 122.080 122.820 0.113 0.000 1.940 41 A HA -0.276 4.044 4.320 0.001 0.000 0.219 41 A C 2.220 179.791 177.584 -0.021 0.000 1.176 41 A CA 1.909 53.967 52.037 0.035 0.000 0.631 41 A CB -0.700 18.296 19.000 -0.007 0.000 0.814 41 A HN 0.593 nan 8.150 nan 0.000 0.446 42 E N -1.456 118.736 120.200 -0.014 0.000 2.058 42 E HA -0.241 4.109 4.350 0.001 0.000 0.194 42 E C 2.087 178.635 176.600 -0.087 0.000 0.997 42 E CA 1.333 57.693 56.400 -0.065 0.000 0.801 42 E CB -0.245 29.434 29.700 -0.034 0.000 0.746 42 E HN 0.797 nan 8.360 nan 0.000 0.450 43 H N -0.241 118.774 119.070 -0.091 0.000 2.326 43 H HA -0.058 4.499 4.556 0.001 0.000 0.301 43 H C 1.850 177.076 175.328 -0.170 0.000 1.081 43 H CA 1.835 57.797 56.048 -0.143 0.000 1.334 43 H CB 0.144 29.834 29.762 -0.120 0.000 1.385 43 H HN 0.134 nan 8.280 nan 0.000 0.504 44 T N 1.124 115.690 114.554 0.020 0.000 2.746 44 T HA -0.139 4.212 4.350 0.001 0.000 0.267 44 T C 2.123 176.727 174.700 -0.161 0.000 1.039 44 T CA 1.323 63.425 62.100 0.005 0.000 1.142 44 T CB -0.115 68.855 68.868 0.169 0.000 0.866 44 T HN 0.357 nan 8.240 nan 0.000 0.444 45 R N 1.133 121.510 120.500 -0.205 0.000 2.081 45 R HA -0.069 4.271 4.340 0.001 0.000 0.235 45 R C 2.613 178.660 176.300 -0.421 0.000 1.131 45 R CA 1.520 57.448 56.100 -0.287 0.000 0.960 45 R CB -0.511 29.577 30.300 -0.353 0.000 0.856 45 R HN 0.377 nan 8.270 nan 0.000 0.436 46 A N 1.145 123.679 122.820 -0.477 0.000 1.908 46 A HA -0.201 4.120 4.320 0.001 0.000 0.218 46 A C 1.906 179.240 177.584 -0.417 0.000 1.181 46 A CA 1.728 53.479 52.037 -0.475 0.000 0.627 46 A CB -0.479 18.258 19.000 -0.440 0.000 0.818 46 A HN 0.555 nan 8.150 nan 0.000 0.445 47 E N -0.558 119.279 120.200 -0.605 0.000 2.097 47 E HA -0.192 4.159 4.350 0.001 0.000 0.196 47 E C 2.270 178.519 176.600 -0.585 0.000 1.000 47 E CA 1.306 57.200 56.400 -0.845 0.000 0.804 47 E CB -0.232 28.645 29.700 -1.371 0.000 0.740 47 E HN 0.589 nan 8.360 nan 0.000 0.454 48 S N -0.123 115.415 115.700 -0.270 0.000 2.365 48 S HA -0.172 4.299 4.470 0.001 0.000 0.225 48 S C 1.678 176.440 174.600 0.269 0.000 1.039 48 S CA 1.191 59.477 58.200 0.144 0.000 1.033 48 S CB -0.327 63.128 63.200 0.425 0.000 0.887 48 S HN 0.296 nan 8.310 nan 0.000 0.447 49 F N 1.114 121.011 119.950 -0.089 0.000 2.234 49 F HA -0.004 4.523 4.527 0.001 0.000 0.299 49 F C 2.620 178.342 175.800 -0.130 0.000 1.087 49 F CA 0.800 58.753 58.000 -0.078 0.000 1.340 49 F CB -0.119 38.843 39.000 -0.063 0.000 1.031 49 F HN 0.302 nan 8.300 nan 0.000 0.500 50 E N 0.217 120.420 120.200 0.004 0.000 2.110 50 E HA -0.183 4.168 4.350 0.001 0.000 0.193 50 E C 2.050 178.442 176.600 -0.347 0.000 0.988 50 E CA 0.981 57.280 56.400 -0.168 0.000 0.804 50 E CB -0.001 29.628 29.700 -0.118 0.000 0.745 50 E HN 0.336 nan 8.360 nan 0.000 0.458 51 E N 0.326 120.426 120.200 -0.166 0.000 2.107 51 E HA -0.132 4.218 4.350 0.001 0.000 0.191 51 E C 2.054 178.625 176.600 -0.048 0.000 0.982 51 E CA 0.803 57.154 56.400 -0.082 0.000 0.809 51 E CB -0.217 29.555 29.700 0.121 0.000 0.756 51 E HN 0.353 nan 8.360 nan 0.000 0.459 52 M N 0.281 119.854 119.600 -0.046 0.000 2.106 52 M HA -0.197 4.284 4.480 0.001 0.000 0.259 52 M C 2.356 178.623 176.300 -0.055 0.000 1.068 52 M CA 1.605 56.862 55.300 -0.071 0.000 1.100 52 M CB -0.300 32.200 32.600 -0.166 0.000 1.351 52 M HN -0.012 nan 8.290 nan 0.000 0.404 53 R N -0.933 119.523 120.500 -0.073 0.000 2.096 53 R HA -0.123 4.217 4.340 0.001 0.000 0.235 53 R C 1.951 178.296 176.300 0.075 0.000 1.127 53 R CA 1.504 57.590 56.100 -0.022 0.000 0.968 53 R CB -0.554 29.729 30.300 -0.029 0.000 0.861 53 R HN 0.605 nan 8.270 nan 0.000 0.440 54 H N -0.208 118.877 119.070 0.025 0.000 2.321 54 H HA -0.074 4.482 4.556 0.001 0.000 0.300 54 H C 2.233 177.565 175.328 0.006 0.000 1.087 54 H CA 0.767 56.827 56.048 0.021 0.000 1.319 54 H CB -0.027 29.757 29.762 0.037 0.000 1.379 54 H HN 0.296 nan 8.280 nan 0.000 0.501 55 A N 1.195 124.083 122.820 0.114 0.000 1.892 55 A HA -0.305 4.015 4.320 0.001 0.000 0.218 55 A C 2.214 179.827 177.584 0.049 0.000 1.188 55 A CA 2.113 54.165 52.037 0.025 0.000 0.631 55 A CB -0.627 18.347 19.000 -0.042 0.000 0.822 55 A HN 0.598 nan 8.150 nan 0.000 0.447 56 E N -0.971 119.267 120.200 0.063 0.000 2.031 56 E HA -0.172 4.178 4.350 0.001 0.000 0.193 56 E C 2.032 178.670 176.600 0.065 0.000 0.994 56 E CA 1.785 58.227 56.400 0.070 0.000 0.800 56 E CB -0.308 29.415 29.700 0.039 0.000 0.752 56 E HN 0.521 nan 8.360 nan 0.000 0.447 57 T N 1.383 115.976 114.554 0.066 0.000 2.665 57 T HA -0.188 4.163 4.350 0.001 0.000 0.268 57 T C 1.890 176.616 174.700 0.043 0.000 1.035 57 T CA 1.700 63.833 62.100 0.055 0.000 1.151 57 T CB -0.273 68.634 68.868 0.066 0.000 0.862 57 T HN 0.216 nan 8.240 nan 0.000 0.438 58 I N 0.966 121.562 120.570 0.043 0.000 2.226 58 I HA -0.198 3.973 4.170 0.001 0.000 0.245 58 I C 2.733 178.875 176.117 0.041 0.000 1.100 58 I CA 1.191 62.509 61.300 0.028 0.000 1.374 58 I CB -0.842 37.167 38.000 0.015 0.000 1.057 58 I HN 0.265 nan 8.210 nan 0.000 0.413 59 T N 0.266 114.860 114.554 0.067 0.000 2.635 59 T HA -0.222 4.129 4.350 0.001 0.000 0.267 59 T C 1.559 176.303 174.700 0.073 0.000 1.040 59 T CA 1.787 63.954 62.100 0.112 0.000 1.156 59 T CB -0.379 68.610 68.868 0.202 0.000 0.863 59 T HN 0.315 nan 8.240 nan 0.000 0.430 60 D N 0.432 120.864 120.400 0.054 0.000 2.126 60 D HA -0.117 4.524 4.640 0.001 0.000 0.190 60 D C 2.389 178.704 176.300 0.026 0.000 1.001 60 D CA 1.229 55.249 54.000 0.033 0.000 0.841 60 D CB -0.295 40.521 40.800 0.027 0.000 0.949 60 D HN 0.114 nan 8.370 nan 0.000 0.446 61 R N 0.751 121.266 120.500 0.025 0.000 2.081 61 R HA -0.031 4.310 4.340 0.001 0.000 0.235 61 R C 2.407 178.719 176.300 0.020 0.000 1.131 61 R CA 0.841 56.952 56.100 0.018 0.000 0.960 61 R CB -0.749 29.560 30.300 0.015 0.000 0.856 61 R HN 0.238 nan 8.270 nan 0.000 0.436 62 I N 0.156 120.742 120.570 0.027 0.000 2.163 62 I HA -0.334 3.837 4.170 0.001 0.000 0.243 62 I C 2.076 178.207 176.117 0.025 0.000 1.085 62 I CA 1.422 62.739 61.300 0.028 0.000 1.347 62 I CB -0.362 37.662 38.000 0.039 0.000 1.044 62 I HN 0.175 nan 8.210 nan 0.000 0.408 63 L N 0.114 121.353 121.223 0.026 0.000 2.017 63 L HA -0.224 4.117 4.340 0.001 0.000 0.208 63 L C 2.595 179.471 176.870 0.011 0.000 1.073 63 L CA 1.195 56.044 54.840 0.017 0.000 0.745 63 L CB -0.494 41.573 42.059 0.013 0.000 0.894 63 L HN 0.270 nan 8.230 nan 0.000 0.432 64 L N -0.292 120.938 121.223 0.011 0.000 2.127 64 L HA -0.215 4.126 4.340 0.001 0.000 0.211 64 L C 2.032 178.907 176.870 0.007 0.000 1.089 64 L CA 1.252 56.096 54.840 0.008 0.000 0.757 64 L CB -0.016 42.047 42.059 0.008 0.000 0.899 64 L HN 0.253 nan 8.230 nan 0.000 0.434 65 L N -0.695 120.534 121.223 0.009 0.000 2.612 65 L HA 0.024 4.365 4.340 0.001 0.000 0.230 65 L C 0.151 177.026 176.870 0.008 0.000 1.140 65 L CA -0.071 54.774 54.840 0.009 0.000 0.896 65 L CB -0.352 41.713 42.059 0.010 0.000 1.065 65 L HN 0.254 nan 8.230 nan 0.000 0.447 66 D N 0.249 120.653 120.400 0.008 0.000 2.837 66 D HA -0.138 4.503 4.640 0.001 0.000 0.230 66 D C 0.694 176.999 176.300 0.009 0.000 1.152 66 D CA 1.102 55.106 54.000 0.007 0.000 0.736 66 D CB -1.063 39.740 40.800 0.004 0.000 1.084 66 D HN 0.486 nan 8.370 nan 0.000 0.429 67 G N -0.754 108.054 108.800 0.013 0.000 2.535 67 G HA2 0.662 4.622 3.960 0.001 0.000 0.303 67 G HA3 0.662 4.622 3.960 0.001 0.000 0.303 67 G C -0.070 174.842 174.900 0.020 0.000 1.237 67 G CA -0.799 44.311 45.100 0.016 0.000 0.986 67 G HN 0.169 nan 8.290 nan 0.000 0.494 68 L N 1.156 122.393 121.223 0.024 0.000 2.294 68 L HA 0.302 4.643 4.340 0.001 0.000 0.283 68 L C -2.268 174.634 176.870 0.053 0.000 1.015 68 L CA -1.698 53.161 54.840 0.031 0.000 0.831 68 L CB 2.092 44.166 42.059 0.024 0.000 1.217 68 L HN 0.246 nan 8.230 nan 0.000 0.420 69 P HA -0.003 nan 4.420 nan 0.000 0.267 69 P C -0.648 176.759 177.300 0.179 0.000 1.209 69 P CA -0.096 63.093 63.100 0.149 0.000 0.763 69 P CB 0.392 32.255 31.700 0.271 0.000 0.816 70 N N 2.642 121.397 118.700 0.091 0.000 2.437 70 N HA 0.072 4.813 4.740 0.001 0.000 0.243 70 N C -0.561 174.969 175.510 0.033 0.000 1.041 70 N CA -0.044 53.041 53.050 0.059 0.000 0.940 70 N CB -0.091 38.385 38.487 -0.018 0.000 1.133 70 N HN 0.287 nan 8.380 nan 0.000 0.506 71 Y N 1.401 121.671 120.300 -0.050 0.000 2.524 71 Y HA 0.151 4.702 4.550 0.001 0.000 0.266 71 Y C 1.667 177.531 175.900 -0.060 0.000 1.180 71 Y CA -0.124 57.942 58.100 -0.057 0.000 1.244 71 Y CB 0.516 38.948 38.460 -0.048 0.000 1.125 71 Y HN 0.547 nan 8.280 nan 0.000 0.524 72 Q N 0.824 120.653 119.800 0.048 0.000 2.297 72 Q HA 0.074 4.415 4.340 0.001 0.000 0.203 72 Q C 0.751 176.728 176.000 -0.039 0.000 0.931 72 Q CA 0.498 56.309 55.803 0.013 0.000 0.885 72 Q CB 0.414 29.159 28.738 0.012 0.000 0.991 72 Q HN 0.231 nan 8.270 nan 0.000 0.498 73 R N 0.313 120.760 120.500 -0.089 0.000 2.349 73 R HA 0.509 4.850 4.340 0.001 0.000 0.299 73 R C -1.185 174.981 176.300 -0.222 0.000 1.027 73 R CA -0.270 55.748 56.100 -0.137 0.000 0.958 73 R CB 0.448 30.651 30.300 -0.162 0.000 1.047 73 R HN 0.192 nan 8.270 nan 0.000 0.468 74 L N 4.115 125.220 121.223 -0.196 0.000 2.354 74 L HA 0.504 4.845 4.340 0.001 0.000 0.269 74 L C -0.586 176.174 176.870 -0.184 0.000 1.005 74 L CA -1.019 53.682 54.840 -0.231 0.000 0.819 74 L CB 1.476 43.477 42.059 -0.096 0.000 1.311 74 L HN 0.519 nan 8.230 nan 0.000 0.423 75 F N -0.346 119.600 119.950 -0.007 0.000 2.284 75 F HA 0.238 4.765 4.527 0.001 0.000 0.297 75 F C 1.051 176.849 175.800 -0.002 0.000 1.215 75 F CA -0.657 57.342 58.000 -0.001 0.000 1.120 75 F CB 0.347 39.349 39.000 0.003 0.000 1.426 75 F HN 0.284 nan 8.300 nan 0.000 0.514 76 S N 1.571 117.413 115.700 0.236 0.000 2.510 76 S HA 0.280 4.750 4.470 0.001 0.000 0.279 76 S C -0.090 174.566 174.600 0.094 0.000 1.284 76 S CA -0.569 57.702 58.200 0.119 0.000 1.059 76 S CB -0.194 63.054 63.200 0.080 0.000 0.901 76 S HN 0.272 nan 8.310 nan 0.000 0.491 77 L N 4.154 125.411 121.223 0.057 0.000 2.416 77 L HA 0.250 4.590 4.340 0.001 0.000 0.272 77 L C 0.677 177.567 176.870 0.033 0.000 1.161 77 L CA 0.105 54.959 54.840 0.025 0.000 0.845 77 L CB 0.215 42.272 42.059 -0.003 0.000 1.119 77 L HN 0.497 nan 8.230 nan 0.000 0.464 78 R N 2.665 123.186 120.500 0.034 0.000 2.215 78 R HA 0.376 4.717 4.340 0.001 0.000 0.336 78 R C -0.990 175.388 176.300 0.130 0.000 0.996 78 R CA -0.512 55.632 56.100 0.074 0.000 0.847 78 R CB 1.348 31.697 30.300 0.082 0.000 1.127 78 R HN 0.321 nan 8.270 nan 0.000 0.465 79 V N 3.232 123.231 119.914 0.140 0.000 2.304 79 V HA 0.316 4.437 4.120 0.001 0.000 0.269 79 V C 0.862 177.104 176.094 0.246 0.000 1.036 79 V CA -0.786 61.648 62.300 0.223 0.000 0.840 79 V CB 1.110 32.999 31.823 0.110 0.000 1.036 79 V HN 0.900 nan 8.190 nan 0.000 0.466 80 G N 3.024 112.003 108.800 0.298 0.000 2.467 80 G HA2 0.347 4.308 3.960 0.001 0.000 0.257 80 G HA3 0.347 4.308 3.960 0.001 0.000 0.257 80 G C 0.410 175.414 174.900 0.174 0.000 1.227 80 G CA -0.271 44.891 45.100 0.102 0.000 0.835 80 G HN 0.550 nan 8.290 nan 0.000 0.556 81 Q N -0.619 119.272 119.800 0.152 0.000 2.319 81 Q HA 0.119 4.460 4.340 0.001 0.000 0.202 81 Q C 1.197 177.255 176.000 0.097 0.000 0.896 81 Q CA 0.464 56.394 55.803 0.211 0.000 0.942 81 Q CB 0.546 29.350 28.738 0.109 0.000 1.083 81 Q HN 0.770 nan 8.270 nan 0.000 0.510 82 T N -4.530 110.041 114.554 0.028 0.000 2.864 82 T HA 0.485 4.836 4.350 0.001 0.000 0.299 82 T C 1.047 175.688 174.700 -0.099 0.000 1.166 82 T CA -0.746 61.257 62.100 -0.161 0.000 1.007 82 T CB 0.741 69.517 68.868 -0.153 0.000 1.219 82 T HN -0.072 nan 8.240 nan 0.000 0.506 83 L N 0.504 121.615 121.223 -0.187 0.000 2.013 83 L HA -0.091 4.250 4.340 0.001 0.000 0.212 83 L C 3.112 179.706 176.870 -0.459 0.000 1.073 83 L CA 2.039 56.666 54.840 -0.355 0.000 0.753 83 L CB -0.564 41.251 42.059 -0.408 0.000 0.890 83 L HN 0.811 nan 8.230 nan 0.000 0.432 84 R N 0.653 121.018 120.500 -0.225 0.000 2.083 84 R HA -0.200 4.141 4.340 0.001 0.000 0.237 84 R C 2.052 178.311 176.300 -0.068 0.000 1.137 84 R CA 1.852 57.903 56.100 -0.082 0.000 0.951 84 R CB -0.212 30.056 30.300 -0.053 0.000 0.851 84 R HN 0.416 nan 8.270 nan 0.000 0.434 85 E N 0.264 120.412 120.200 -0.088 0.000 2.110 85 E HA -0.225 4.126 4.350 0.001 0.000 0.193 85 E C 2.224 178.760 176.600 -0.105 0.000 0.988 85 E CA 1.377 57.745 56.400 -0.054 0.000 0.804 85 E CB -0.027 29.657 29.700 -0.026 0.000 0.745 85 E HN 0.572 nan 8.360 nan 0.000 0.458 86 Q N -0.142 119.502 119.800 -0.259 0.000 2.050 86 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 86 Q C 2.018 177.880 176.000 -0.230 0.000 0.980 86 Q CA 1.219 56.713 55.803 -0.516 0.000 0.840 86 Q CB -0.164 28.122 28.738 -0.754 0.000 0.898 86 Q HN 0.245 nan 8.270 nan 0.000 0.424 87 F N 1.279 121.181 119.950 -0.081 0.000 2.134 87 F HA -0.158 4.370 4.527 0.001 0.000 0.299 87 F C 2.094 177.889 175.800 -0.009 0.000 1.097 87 F CA 1.173 59.159 58.000 -0.023 0.000 1.264 87 F CB -0.512 38.446 39.000 -0.070 0.000 1.001 87 F HN 0.105 nan 8.300 nan 0.000 0.479 88 E N -0.210 120.086 120.200 0.159 0.000 2.106 88 E HA -0.121 4.229 4.350 0.001 0.000 0.192 88 E C 2.401 179.061 176.600 0.101 0.000 0.984 88 E CA 0.936 57.404 56.400 0.113 0.000 0.806 88 E CB -0.270 29.474 29.700 0.073 0.000 0.750 88 E HN 0.314 nan 8.360 nan 0.000 0.458 89 A N 1.491 124.360 122.820 0.083 0.000 1.898 89 A HA -0.210 4.111 4.320 0.001 0.000 0.216 89 A C 1.663 179.298 177.584 0.084 0.000 1.181 89 A CA 1.717 53.815 52.037 0.101 0.000 0.620 89 A CB -0.330 18.766 19.000 0.159 0.000 0.819 89 A HN 0.107 nan 8.150 nan 0.000 0.442 90 D N -0.440 120.009 120.400 0.081 0.000 2.144 90 D HA -0.103 4.538 4.640 0.001 0.000 0.200 90 D C 1.804 178.132 176.300 0.048 0.000 0.978 90 D CA 0.969 54.950 54.000 -0.032 0.000 0.833 90 D CB -0.379 40.400 40.800 -0.036 0.000 0.961 90 D HN 0.321 nan 8.370 nan 0.000 0.470 91 L N 1.136 122.420 121.223 0.102 0.000 2.083 91 L HA -0.065 4.275 4.340 0.001 0.000 0.209 91 L C 2.131 179.051 176.870 0.084 0.000 1.083 91 L CA 1.490 56.365 54.840 0.058 0.000 0.752 91 L CB -0.793 41.325 42.059 0.098 0.000 0.899 91 L HN -0.039 nan 8.230 nan 0.000 0.433 92 A N 0.055 122.954 122.820 0.132 0.000 1.933 92 A HA -0.172 4.148 4.320 0.001 0.000 0.218 92 A C 2.170 179.824 177.584 0.116 0.000 1.175 92 A CA 1.932 54.062 52.037 0.155 0.000 0.628 92 A CB -0.934 18.129 19.000 0.106 0.000 0.814 92 A HN 0.637 nan 8.150 nan 0.000 0.444 93 I N -3.059 117.552 120.570 0.069 0.000 2.617 93 I HA -0.068 4.102 4.170 0.001 0.000 0.256 93 I C 1.683 177.853 176.117 0.088 0.000 1.167 93 I CA 1.101 62.443 61.300 0.071 0.000 1.469 93 I CB -0.624 37.414 38.000 0.063 0.000 1.098 93 I HN 0.111 nan 8.210 nan 0.000 0.436 94 E N 1.272 121.507 120.200 0.059 0.000 2.107 94 E HA -0.168 4.182 4.350 0.001 0.000 0.191 94 E C 2.095 178.685 176.600 -0.017 0.000 0.982 94 E CA 1.330 57.750 56.400 0.034 0.000 0.809 94 E CB -0.451 29.257 29.700 0.013 0.000 0.756 94 E HN 0.568 nan 8.360 nan 0.000 0.459 95 Y N 1.813 122.160 120.300 0.078 0.000 2.224 95 Y HA -0.134 4.416 4.550 0.001 0.000 0.289 95 Y C 2.209 178.127 175.900 0.030 0.000 1.146 95 Y CA 1.086 59.214 58.100 0.047 0.000 1.182 95 Y CB -0.278 38.201 38.460 0.032 0.000 0.983 95 Y HN 0.143 nan 8.280 nan 0.000 0.524 96 E N -0.809 119.492 120.200 0.168 0.000 2.150 96 E HA -0.138 4.213 4.350 0.001 0.000 0.193 96 E C 2.254 178.902 176.600 0.080 0.000 0.985 96 E CA 1.209 57.659 56.400 0.083 0.000 0.814 96 E CB -0.197 29.511 29.700 0.012 0.000 0.752 96 E HN 0.218 nan 8.360 nan 0.000 0.466 97 V N 1.091 121.063 119.914 0.097 0.000 2.295 97 V HA -0.256 3.865 4.120 0.001 0.000 0.246 97 V C 2.184 178.323 176.094 0.075 0.000 1.049 97 V CA 1.295 63.648 62.300 0.088 0.000 1.024 97 V CB -0.370 31.510 31.823 0.095 0.000 0.648 97 V HN 0.199 nan 8.190 nan 0.000 0.447 98 L N 0.027 121.306 121.223 0.093 0.000 2.013 98 L HA -0.245 4.096 4.340 0.001 0.000 0.212 98 L C 2.443 179.361 176.870 0.080 0.000 1.073 98 L CA 2.010 56.908 54.840 0.096 0.000 0.753 98 L CB -0.958 41.199 42.059 0.163 0.000 0.890 98 L HN 0.385 nan 8.230 nan 0.000 0.432 99 E N -1.340 118.910 120.200 0.084 0.000 2.153 99 E HA -0.240 4.110 4.350 0.001 0.000 0.194 99 E C 2.348 178.969 176.600 0.036 0.000 0.988 99 E CA 1.017 57.447 56.400 0.050 0.000 0.811 99 E CB -0.078 29.643 29.700 0.035 0.000 0.746 99 E HN 0.345 nan 8.360 nan 0.000 0.466 100 R N 0.488 121.012 120.500 0.040 0.000 2.066 100 R HA -0.011 4.329 4.340 0.001 0.000 0.224 100 R C 2.159 178.478 176.300 0.031 0.000 1.122 100 R CA 0.698 56.820 56.100 0.036 0.000 0.974 100 R CB -0.032 30.297 30.300 0.047 0.000 0.871 100 R HN 0.162 nan 8.270 nan 0.000 0.435 101 L N 0.644 121.886 121.223 0.032 0.000 2.240 101 L HA -0.046 4.295 4.340 0.001 0.000 0.211 101 L C 2.303 179.182 176.870 0.016 0.000 1.106 101 L CA 1.013 55.865 54.840 0.020 0.000 0.793 101 L CB -0.224 41.842 42.059 0.012 0.000 0.927 101 L HN 0.198 nan 8.230 nan 0.000 0.446 102 K N 0.365 120.779 120.400 0.023 0.000 1.985 102 K HA -0.142 4.178 4.320 0.001 0.000 0.210 102 K C -0.348 176.261 176.600 0.015 0.000 1.047 102 K CA 1.632 57.931 56.287 0.020 0.000 0.932 102 K CB -1.047 31.469 32.500 0.027 0.000 0.716 102 K HN 0.263 nan 8.250 nan 0.000 0.439 103 P HA -0.098 nan 4.420 nan 0.000 0.219 103 P C 1.404 178.711 177.300 0.011 0.000 1.150 103 P CA 1.527 64.634 63.100 0.012 0.000 0.814 103 P CB -0.135 31.572 31.700 0.012 0.000 0.787 104 G N 0.933 109.741 108.800 0.013 0.000 2.476 104 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 104 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 104 G C 1.651 176.556 174.900 0.008 0.000 1.164 104 G CA 0.783 45.891 45.100 0.012 0.000 0.768 104 G HN 0.242 nan 8.290 nan 0.000 0.560 105 I N 0.321 120.894 120.570 0.005 0.000 2.179 105 I HA -0.174 3.997 4.170 0.001 0.000 0.242 105 I C 2.827 178.946 176.117 0.003 0.000 1.088 105 I CA 0.622 61.923 61.300 0.002 0.000 1.357 105 I CB -0.295 37.705 38.000 -0.001 0.000 1.051 105 I HN 0.043 nan 8.210 nan 0.000 0.409 106 V N 0.841 120.758 119.914 0.005 0.000 2.332 106 V HA -0.313 3.808 4.120 0.001 0.000 0.248 106 V C 2.349 178.446 176.094 0.005 0.000 1.055 106 V CA 1.960 64.262 62.300 0.005 0.000 1.038 106 V CB -0.614 31.212 31.823 0.006 0.000 0.651 106 V HN 0.429 nan 8.190 nan 0.000 0.450 107 L N -0.610 120.617 121.223 0.006 0.000 2.027 107 L HA -0.201 4.139 4.340 0.001 0.000 0.206 107 L C 2.533 179.407 176.870 0.006 0.000 1.074 107 L CA 2.029 56.873 54.840 0.007 0.000 0.745 107 L CB -0.366 41.698 42.059 0.009 0.000 0.898 107 L HN 0.394 nan 8.230 nan 0.000 0.433 108 C N -0.041 119.262 119.300 0.005 0.000 2.413 108 C HA -0.165 4.296 4.460 0.001 0.000 0.276 108 C C 2.749 177.741 174.990 0.003 0.000 1.248 108 C CA 0.864 59.884 59.018 0.004 0.000 1.742 108 C CB -1.274 26.467 27.740 0.003 0.000 2.017 108 C HN 0.482 nan 8.230 nan 0.000 0.481 109 R N 0.416 120.918 120.500 0.003 0.000 2.189 109 R HA -0.065 4.275 4.340 0.001 0.000 0.218 109 R C 1.953 178.254 176.300 0.003 0.000 1.074 109 R CA 0.797 56.898 56.100 0.002 0.000 0.991 109 R CB -0.242 30.059 30.300 0.002 0.000 0.883 109 R HN 0.664 nan 8.270 nan 0.000 0.457 110 E N 0.621 120.823 120.200 0.004 0.000 2.072 110 E HA -0.083 4.268 4.350 0.001 0.000 0.190 110 E C 1.381 177.983 176.600 0.004 0.000 0.982 110 E CA 0.770 57.173 56.400 0.004 0.000 0.803 110 E CB 0.284 29.986 29.700 0.004 0.000 0.755 110 E HN 0.007 nan 8.360 nan 0.000 0.453 111 K N 0.742 121.144 120.400 0.004 0.000 2.555 111 K HA -0.060 4.261 4.320 0.001 0.000 0.193 111 K C -0.004 176.598 176.600 0.004 0.000 1.032 111 K CA 0.449 56.739 56.287 0.004 0.000 1.004 111 K CB 0.092 32.595 32.500 0.005 0.000 0.804 111 K HN 0.248 nan 8.250 nan 0.000 0.496 112 Q N 0.206 120.008 119.800 0.003 0.000 2.494 112 Q HA -0.192 4.149 4.340 0.001 0.000 0.272 112 Q C -0.530 175.472 176.000 0.003 0.000 1.145 112 Q CA 0.808 56.613 55.803 0.003 0.000 0.943 112 Q CB -2.094 26.646 28.738 0.003 0.000 1.338 112 Q HN 0.187 nan 8.270 nan 0.000 0.492 113 D N -0.328 120.074 120.400 0.003 0.000 2.638 113 D HA 0.490 5.130 4.640 0.001 0.000 0.245 113 D C 1.017 177.318 176.300 0.002 0.000 1.176 113 D CA 0.520 54.522 54.000 0.003 0.000 0.996 113 D CB 0.352 41.155 40.800 0.004 0.000 1.012 113 D HN 0.299 nan 8.370 nan 0.000 0.515 114 A N 1.488 124.308 122.820 0.001 0.000 1.940 114 A HA -0.174 4.147 4.320 0.001 0.000 0.219 114 A C 2.124 179.708 177.584 -0.000 0.000 1.176 114 A CA 1.650 53.687 52.037 0.000 0.000 0.631 114 A CB -0.361 18.639 19.000 0.001 0.000 0.814 114 A HN 0.452 nan 8.150 nan 0.000 0.446 115 T N -0.138 114.417 114.554 0.000 0.000 2.777 115 T HA -0.088 4.262 4.350 0.001 0.000 0.266 115 T C 2.250 176.949 174.700 -0.001 0.000 1.040 115 T CA 1.644 63.744 62.100 -0.000 0.000 1.141 115 T CB -0.276 68.593 68.868 0.001 0.000 0.868 115 T HN 0.508 nan 8.240 nan 0.000 0.444 116 S N 1.362 117.062 115.700 -0.000 0.000 2.382 116 S HA -0.018 4.452 4.470 0.001 0.000 0.228 116 S C 2.538 177.135 174.600 -0.005 0.000 1.027 116 S CA 0.879 59.078 58.200 -0.002 0.000 0.991 116 S CB -0.474 62.727 63.200 0.001 0.000 0.823 116 S HN 0.581 nan 8.310 nan 0.000 0.469 117 A N 2.044 124.862 122.820 -0.004 0.000 1.877 117 A HA -0.110 4.210 4.320 0.001 0.000 0.216 117 A C 2.159 179.737 177.584 -0.010 0.000 1.186 117 A CA 1.307 53.341 52.037 -0.006 0.000 0.620 117 A CB -0.461 18.538 19.000 -0.003 0.000 0.822 117 A HN 0.415 nan 8.150 nan 0.000 0.443 118 R N -1.116 119.379 120.500 -0.009 0.000 2.096 118 R HA -0.090 4.250 4.340 0.001 0.000 0.235 118 R C 2.075 178.365 176.300 -0.018 0.000 1.127 118 R CA 1.217 57.310 56.100 -0.011 0.000 0.968 118 R CB -0.518 29.778 30.300 -0.007 0.000 0.861 118 R HN 0.478 nan 8.270 nan 0.000 0.440 119 L N 1.207 122.420 121.223 -0.017 0.000 2.012 119 L HA -0.150 4.190 4.340 0.001 0.000 0.210 119 L C 1.785 178.626 176.870 -0.047 0.000 1.073 119 L CA 1.759 56.584 54.840 -0.025 0.000 0.748 119 L CB -0.578 41.471 42.059 -0.016 0.000 0.891 119 L HN 0.156 nan 8.230 nan 0.000 0.431 120 L N -0.950 120.249 121.223 -0.040 0.000 2.179 120 L HA -0.111 4.229 4.340 0.001 0.000 0.208 120 L C 2.425 179.262 176.870 -0.056 0.000 1.096 120 L CA 0.757 55.566 54.840 -0.052 0.000 0.779 120 L CB -0.448 41.593 42.059 -0.030 0.000 0.922 120 L HN 0.300 nan 8.230 nan 0.000 0.443 121 E N -0.089 120.088 120.200 -0.039 0.000 2.077 121 E HA -0.283 4.067 4.350 0.001 0.000 0.193 121 E C 2.218 178.789 176.600 -0.048 0.000 0.989 121 E CA 1.204 57.584 56.400 -0.034 0.000 0.800 121 E CB -0.020 29.668 29.700 -0.020 0.000 0.746 121 E HN 0.448 nan 8.360 nan 0.000 0.452 122 Q N 0.407 120.174 119.800 -0.055 0.000 2.050 122 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 122 Q C 2.136 178.063 176.000 -0.122 0.000 0.980 122 Q CA 1.223 56.987 55.803 -0.064 0.000 0.840 122 Q CB -0.008 28.706 28.738 -0.041 0.000 0.898 122 Q HN 0.286 nan 8.270 nan 0.000 0.424 123 I N -0.067 120.383 120.570 -0.201 0.000 2.163 123 I HA -0.285 3.886 4.170 0.001 0.000 0.243 123 I C 2.109 178.094 176.117 -0.219 0.000 1.085 123 I CA 0.626 61.696 61.300 -0.383 0.000 1.347 123 I CB -0.266 37.456 38.000 -0.463 0.000 1.044 123 I HN 0.270 nan 8.210 nan 0.000 0.408 124 L N 1.173 122.324 121.223 -0.121 0.000 2.012 124 L HA -0.216 4.124 4.340 0.001 0.000 0.210 124 L C 2.563 179.398 176.870 -0.059 0.000 1.073 124 L CA 2.278 57.078 54.840 -0.066 0.000 0.748 124 L CB -0.859 41.180 42.059 -0.034 0.000 0.891 124 L HN 0.218 nan 8.230 nan 0.000 0.431 125 A N -0.805 121.981 122.820 -0.057 0.000 1.902 125 A HA -0.234 4.086 4.320 0.001 0.000 0.217 125 A C 1.973 179.516 177.584 -0.068 0.000 1.181 125 A CA 1.907 53.918 52.037 -0.044 0.000 0.623 125 A CB -0.929 18.053 19.000 -0.030 0.000 0.818 125 A HN 0.554 nan 8.150 nan 0.000 0.443 126 D N 0.175 120.521 120.400 -0.089 0.000 2.104 126 D HA -0.146 4.495 4.640 0.001 0.000 0.194 126 D C 1.914 178.034 176.300 -0.299 0.000 0.994 126 D CA 1.490 55.402 54.000 -0.147 0.000 0.830 126 D CB -0.367 40.434 40.800 0.001 0.000 0.959 126 D HN 0.549 nan 8.370 nan 0.000 0.452 127 E N 0.872 120.973 120.200 -0.166 0.000 2.204 127 E HA -0.147 4.204 4.350 0.001 0.000 0.194 127 E C 1.928 178.497 176.600 -0.052 0.000 0.989 127 E CA 0.507 56.848 56.400 -0.097 0.000 0.824 127 E CB -0.255 29.462 29.700 0.027 0.000 0.756 127 E HN 0.528 nan 8.360 nan 0.000 0.477 128 E N 0.545 120.717 120.200 -0.048 0.000 2.077 128 E HA -0.109 4.242 4.350 0.001 0.000 0.193 128 E C 2.014 178.617 176.600 0.006 0.000 0.989 128 E CA 1.374 57.765 56.400 -0.015 0.000 0.800 128 E CB -0.055 29.643 29.700 -0.002 0.000 0.746 128 E HN 0.170 nan 8.360 nan 0.000 0.452 129 T N -0.018 114.526 114.554 -0.016 0.000 2.684 129 T HA -0.180 4.171 4.350 0.001 0.000 0.267 129 T C 1.514 176.315 174.700 0.168 0.000 1.036 129 T CA 1.485 63.610 62.100 0.042 0.000 1.148 129 T CB -0.426 68.446 68.868 0.007 0.000 0.863 129 T HN 0.390 nan 8.240 nan 0.000 0.436 130 H N 0.298 119.434 119.070 0.110 0.000 2.352 130 H HA 0.004 4.560 4.556 0.001 0.000 0.299 130 H C 2.308 177.734 175.328 0.162 0.000 1.097 130 H CA 1.095 57.246 56.048 0.172 0.000 1.311 130 H CB -0.222 29.645 29.762 0.175 0.000 1.377 130 H HN 0.258 nan 8.280 nan 0.000 0.504 131 I N 0.651 121.315 120.570 0.156 0.000 2.163 131 I HA -0.286 3.884 4.170 0.001 0.000 0.243 131 I C 2.343 178.473 176.117 0.022 0.000 1.085 131 I CA 1.551 62.843 61.300 -0.012 0.000 1.347 131 I CB -0.185 37.703 38.000 -0.187 0.000 1.044 131 I HN 0.280 nan 8.210 nan 0.000 0.408 132 D N 0.128 120.565 120.400 0.063 0.000 2.104 132 D HA -0.294 4.347 4.640 0.001 0.000 0.194 132 D C 2.129 178.453 176.300 0.041 0.000 0.994 132 D CA 1.481 55.512 54.000 0.052 0.000 0.830 132 D CB -0.223 40.618 40.800 0.069 0.000 0.959 132 D HN 0.390 nan 8.370 nan 0.000 0.452 133 Y N 0.713 121.022 120.300 0.015 0.000 2.128 133 Y HA -0.166 4.384 4.550 0.001 0.000 0.284 133 Y C 1.989 177.816 175.900 -0.122 0.000 1.154 133 Y CA 1.642 59.728 58.100 -0.023 0.000 1.149 133 Y CB -0.491 38.009 38.460 0.067 0.000 0.976 133 Y HN 0.044 nan 8.280 nan 0.000 0.505 134 L N 0.061 121.138 121.223 -0.244 0.000 2.027 134 L HA -0.183 4.158 4.340 0.001 0.000 0.206 134 L C 2.491 179.124 176.870 -0.396 0.000 1.074 134 L CA 1.765 56.374 54.840 -0.384 0.000 0.745 134 L CB -0.589 41.463 42.059 -0.013 0.000 0.898 134 L HN 0.240 nan 8.230 nan 0.000 0.433 135 E N -0.502 119.575 120.200 -0.205 0.000 2.110 135 E HA -0.183 4.167 4.350 0.001 0.000 0.193 135 E C 2.103 178.573 176.600 -0.215 0.000 0.988 135 E CA 1.751 58.063 56.400 -0.147 0.000 0.804 135 E CB -0.086 29.589 29.700 -0.041 0.000 0.745 135 E HN 0.480 nan 8.360 nan 0.000 0.458 136 T N 1.359 115.759 114.554 -0.257 0.000 2.777 136 T HA -0.136 4.215 4.350 0.001 0.000 0.266 136 T C 1.758 176.240 174.700 -0.363 0.000 1.040 136 T CA 0.867 62.820 62.100 -0.246 0.000 1.141 136 T CB -0.073 68.686 68.868 -0.182 0.000 0.868 136 T HN 0.074 nan 8.240 nan 0.000 0.444 137 Q N 1.093 120.511 119.800 -0.635 0.000 2.084 137 Q HA 0.057 4.397 4.340 0.001 0.000 0.202 137 Q C 2.468 178.066 176.000 -0.670 0.000 0.978 137 Q CA 1.109 56.434 55.803 -0.796 0.000 0.844 137 Q CB -0.888 26.937 28.738 -1.523 0.000 0.898 137 Q HN 0.477 nan 8.270 nan 0.000 0.426 138 L N 0.365 121.277 121.223 -0.519 0.000 2.083 138 L HA -0.226 4.115 4.340 0.001 0.000 0.209 138 L C 2.561 179.295 176.870 -0.226 0.000 1.083 138 L CA 1.148 55.817 54.840 -0.284 0.000 0.752 138 L CB -0.294 41.676 42.059 -0.148 0.000 0.899 138 L HN 0.229 nan 8.230 nan 0.000 0.433 139 Q N -0.267 119.409 119.800 -0.206 0.000 2.079 139 Q HA -0.158 4.183 4.340 0.001 0.000 0.200 139 Q C 2.353 178.269 176.000 -0.140 0.000 0.974 139 Q CA 1.366 57.084 55.803 -0.141 0.000 0.840 139 Q CB -0.089 28.582 28.738 -0.111 0.000 0.898 139 Q HN 0.433 nan 8.270 nan 0.000 0.430 140 L N -0.260 120.858 121.223 -0.175 0.000 2.042 140 L HA -0.241 4.100 4.340 0.001 0.000 0.210 140 L C 2.354 179.140 176.870 -0.139 0.000 1.076 140 L CA 1.149 55.925 54.840 -0.107 0.000 0.749 140 L CB -0.319 41.728 42.059 -0.020 0.000 0.893 140 L HN 0.416 nan 8.230 nan 0.000 0.432 141 M N -0.674 118.706 119.600 -0.366 0.000 2.149 141 M HA -0.242 4.238 4.480 0.001 0.000 0.261 141 M C 1.685 177.910 176.300 -0.124 0.000 1.064 141 M CA 1.606 56.721 55.300 -0.309 0.000 1.102 141 M CB -0.552 31.814 32.600 -0.390 0.000 1.369 141 M HN 0.243 nan 8.290 nan 0.000 0.408 142 D N 0.312 120.644 120.400 -0.113 0.000 2.149 142 D HA -0.090 4.550 4.640 0.001 0.000 0.201 142 D C 1.874 178.150 176.300 -0.040 0.000 0.972 142 D CA 1.201 55.162 54.000 -0.066 0.000 0.835 142 D CB -0.204 40.559 40.800 -0.061 0.000 0.966 142 D HN 0.343 nan 8.370 nan 0.000 0.476 143 K N 0.057 120.435 120.400 -0.036 0.000 2.062 143 K HA 0.068 4.389 4.320 0.001 0.000 0.205 143 K C 2.156 178.760 176.600 0.007 0.000 1.051 143 K CA 0.560 56.839 56.287 -0.013 0.000 0.941 143 K CB 0.116 32.609 32.500 -0.011 0.000 0.719 143 K HN 0.101 nan 8.250 nan 0.000 0.440 144 L N -0.599 120.640 121.223 0.027 0.000 2.307 144 L HA 0.174 4.514 4.340 0.001 0.000 0.211 144 L C 0.724 177.622 176.870 0.046 0.000 1.099 144 L CA 0.127 55.000 54.840 0.055 0.000 0.816 144 L CB -0.209 41.921 42.059 0.118 0.000 0.952 144 L HN 0.320 nan 8.230 nan 0.000 0.455 145 G N 0.327 109.145 108.800 0.030 0.000 2.719 145 G HA2 -0.191 3.770 3.960 0.001 0.000 0.686 145 G HA3 -0.191 3.770 3.960 0.001 0.000 0.686 145 G C -0.303 174.624 174.900 0.046 0.000 1.201 145 G CA -0.326 44.787 45.100 0.022 0.000 0.768 145 G HN 0.047 nan 8.290 nan 0.000 0.629 146 D N 0.680 121.091 120.400 0.018 0.000 2.126 146 D HA -0.135 4.505 4.640 0.001 0.000 0.190 146 D C 2.808 179.147 176.300 0.064 0.000 1.001 146 D CA 2.777 56.792 54.000 0.024 0.000 0.841 146 D CB -0.461 40.329 40.800 -0.015 0.000 0.949 146 D HN 1.022 nan 8.370 nan 0.000 0.446 147 A N 0.396 123.244 122.820 0.046 0.000 1.877 147 A HA -0.139 4.182 4.320 0.001 0.000 0.216 147 A C 2.157 179.782 177.584 0.067 0.000 1.186 147 A CA 1.150 53.219 52.037 0.054 0.000 0.620 147 A CB -0.744 18.279 19.000 0.038 0.000 0.822 147 A HN 0.251 nan 8.150 nan 0.000 0.443 148 L N -1.738 119.526 121.223 0.068 0.000 2.141 148 L HA -0.068 4.272 4.340 0.001 0.000 0.209 148 L C 2.205 179.116 176.870 0.068 0.000 1.094 148 L CA 2.021 56.895 54.840 0.058 0.000 0.763 148 L CB -0.845 41.244 42.059 0.051 0.000 0.908 148 L HN 0.553 nan 8.230 nan 0.000 0.437 149 Y N -0.106 120.186 120.300 -0.014 0.000 2.184 149 Y HA -0.088 4.462 4.550 0.001 0.000 0.290 149 Y C 2.408 178.291 175.900 -0.029 0.000 1.129 149 Y CA 1.698 59.787 58.100 -0.018 0.000 1.144 149 Y CB -0.465 37.982 38.460 -0.022 0.000 0.995 149 Y HN 0.170 nan 8.280 nan 0.000 0.513 150 A N 0.989 123.847 122.820 0.063 0.000 1.948 150 A HA -0.215 4.106 4.320 0.001 0.000 0.220 150 A C 2.352 179.929 177.584 -0.011 0.000 1.177 150 A CA 2.010 53.989 52.037 -0.097 0.000 0.636 150 A CB -1.580 17.372 19.000 -0.081 0.000 0.815 150 A HN 0.662 nan 8.150 nan 0.000 0.449 151 A N -1.195 121.639 122.820 0.024 0.000 2.125 151 A HA -0.126 4.195 4.320 0.001 0.000 0.219 151 A C 1.821 179.393 177.584 -0.021 0.000 1.156 151 A CA 1.497 53.557 52.037 0.039 0.000 0.671 151 A CB -0.294 18.725 19.000 0.031 0.000 0.794 151 A HN 0.512 nan 8.150 nan 0.000 0.459 152 Q N -1.365 118.357 119.800 -0.130 0.000 2.403 152 Q HA 0.067 4.407 4.340 0.001 0.000 0.203 152 Q C 1.217 177.131 176.000 -0.144 0.000 0.932 152 Q CA 0.523 56.229 55.803 -0.161 0.000 0.945 152 Q CB -0.515 28.071 28.738 -0.253 0.000 1.045 152 Q HN 0.706 nan 8.270 nan 0.000 0.511 153 C N 0.246 119.494 119.300 -0.088 0.000 3.038 153 C HA 0.298 4.758 4.460 0.001 0.000 0.279 153 C C 1.128 176.221 174.990 0.172 0.000 1.276 153 C CA -0.693 58.336 59.018 0.018 0.000 1.697 153 C CB -0.435 27.292 27.740 -0.021 0.000 2.032 153 C HN 0.252 nan 8.230 nan 0.000 0.636 154 V N 0.029 120.029 119.914 0.144 0.000 3.093 154 V HA 0.868 4.988 4.120 0.001 0.000 0.320 154 V C 0.139 176.266 176.094 0.055 0.000 1.093 154 V CA -0.314 62.058 62.300 0.120 0.000 1.016 154 V CB 1.453 33.341 31.823 0.107 0.000 1.096 154 V HN 0.272 nan 8.190 nan 0.000 0.452 155 S N 1.987 117.708 115.700 0.035 0.000 2.719 155 S HA 0.673 5.143 4.470 0.001 0.000 0.285 155 S C -0.196 174.411 174.600 0.012 0.000 1.137 155 S CA -0.981 57.230 58.200 0.019 0.000 1.012 155 S CB 0.959 64.166 63.200 0.012 0.000 1.134 155 S HN 0.833 nan 8.310 nan 0.000 0.544 156 R N 1.523 122.027 120.500 0.007 0.000 2.412 156 R HA 0.466 4.806 4.340 0.001 0.000 0.304 156 R C -2.453 173.849 176.300 0.002 0.000 1.066 156 R CA -1.337 54.766 56.100 0.005 0.000 0.923 156 R CB 0.886 31.189 30.300 0.004 0.000 1.156 156 R HN 0.612 nan 8.270 nan 0.000 0.513 157 P HA 0.332 nan 4.420 nan 0.000 0.276 157 P C -2.719 174.581 177.300 -0.002 0.000 1.252 157 P CA -1.812 61.288 63.100 -0.000 0.000 0.802 157 P CB 0.135 31.833 31.700 -0.003 0.000 1.035 158 P HA 0.207 nan 4.420 nan 0.000 0.268 158 P C 0.264 177.553 177.300 -0.018 0.000 1.205 158 P CA 0.286 63.380 63.100 -0.010 0.000 0.771 158 P CB 0.483 32.172 31.700 -0.019 0.000 0.858 159 G N 0.656 109.443 108.800 -0.021 0.000 3.234 159 G HA2 0.725 4.686 3.960 0.001 0.000 0.159 159 G HA3 0.725 4.686 3.960 0.001 0.000 0.159 159 G C -0.605 174.273 174.900 -0.036 0.000 1.175 159 G CA -0.069 45.017 45.100 -0.023 0.000 0.900 159 G HN 0.686 nan 8.290 nan 0.000 0.621 160 S N -2.507 113.174 115.700 -0.032 0.000 2.654 160 S HA 0.669 5.139 4.470 0.001 0.000 0.267 160 S C -0.185 174.394 174.600 -0.035 0.000 1.151 160 S CA 0.295 58.472 58.200 -0.039 0.000 0.873 160 S CB 0.522 63.700 63.200 -0.036 0.000 1.181 160 S HN 1.958 nan 8.310 nan 0.000 0.489 161 A N 0.000 122.797 122.820 -0.039 0.000 2.254 161 A HA 0.000 4.320 4.320 0.001 0.000 0.244 161 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 161 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486