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_I 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 0.004 0.000 1.302 2 Q N 0.973 120.776 119.800 0.004 0.000 2.314 2 Q HA 0.688 5.029 4.340 0.001 0.000 0.259 2 Q C -0.259 175.744 176.000 0.006 0.000 0.951 2 Q CA 0.056 55.862 55.803 0.005 0.000 0.909 2 Q CB 1.689 30.430 28.738 0.004 0.000 1.236 2 Q HN 0.775 nan 8.270 nan 0.000 0.444 3 G N 2.745 111.549 108.800 0.007 0.000 2.539 3 G HA2 0.164 4.124 3.960 0.001 0.000 0.258 3 G HA3 0.164 4.124 3.960 0.001 0.000 0.258 3 G C -0.740 174.165 174.900 0.008 0.000 1.202 3 G CA -0.605 44.500 45.100 0.007 0.000 0.851 3 G HN 0.768 nan 8.290 nan 0.000 0.556 4 D N 1.082 121.487 120.400 0.007 0.000 2.458 4 D HA 0.141 4.781 4.640 0.001 0.000 0.243 4 D C -0.675 175.631 176.300 0.009 0.000 1.146 4 D CA -1.121 52.883 54.000 0.008 0.000 0.877 4 D CB 1.438 42.242 40.800 0.007 0.000 1.176 4 D HN 0.060 nan 8.370 nan 0.000 0.461 5 P HA -0.148 nan 4.420 nan 0.000 0.220 5 P C 0.411 177.719 177.300 0.012 0.000 1.148 5 P CA 0.994 64.100 63.100 0.011 0.000 0.803 5 P CB 0.331 32.037 31.700 0.010 0.000 0.782 6 D N -0.408 120.000 120.400 0.012 0.000 2.162 6 D HA -0.055 4.585 4.640 0.001 0.000 0.203 6 D C 2.102 178.410 176.300 0.015 0.000 0.967 6 D CA 0.761 54.770 54.000 0.014 0.000 0.840 6 D CB -0.116 40.692 40.800 0.012 0.000 0.972 6 D HN 0.010 nan 8.370 nan 0.000 0.482 7 V N 1.564 121.486 119.914 0.012 0.000 2.295 7 V HA -0.212 3.908 4.120 0.001 0.000 0.246 7 V C 2.658 178.760 176.094 0.014 0.000 1.049 7 V CA 1.141 63.448 62.300 0.012 0.000 1.024 7 V CB -0.398 31.431 31.823 0.010 0.000 0.648 7 V HN 0.190 nan 8.190 nan 0.000 0.447 8 L N -0.325 120.906 121.223 0.014 0.000 2.093 8 L HA -0.168 4.172 4.340 0.001 0.000 0.208 8 L C 2.603 179.483 176.870 0.017 0.000 1.085 8 L CA 1.628 56.477 54.840 0.015 0.000 0.755 8 L CB -0.552 41.516 42.059 0.014 0.000 0.904 8 L HN 0.320 nan 8.230 nan 0.000 0.435 9 K N 0.549 120.960 120.400 0.019 0.000 2.057 9 K HA -0.231 4.090 4.320 0.001 0.000 0.207 9 K C 2.187 178.805 176.600 0.029 0.000 1.049 9 K CA 1.423 57.724 56.287 0.023 0.000 0.931 9 K CB -0.049 32.466 32.500 0.024 0.000 0.714 9 K HN 0.134 nan 8.250 nan 0.000 0.440 10 L N 1.343 122.582 121.223 0.026 0.000 2.027 10 L HA -0.114 4.227 4.340 0.001 0.000 0.206 10 L C 1.990 178.876 176.870 0.028 0.000 1.074 10 L CA 1.377 56.236 54.840 0.030 0.000 0.745 10 L CB -0.315 41.758 42.059 0.024 0.000 0.898 10 L HN 0.166 nan 8.230 nan 0.000 0.433 11 L N 0.022 121.256 121.223 0.019 0.000 2.042 11 L HA -0.237 4.103 4.340 0.001 0.000 0.210 11 L C 2.437 179.312 176.870 0.008 0.000 1.076 11 L CA 1.408 56.256 54.840 0.013 0.000 0.749 11 L CB -0.894 41.172 42.059 0.011 0.000 0.893 11 L HN 0.432 nan 8.230 nan 0.000 0.432 12 N N -0.296 118.410 118.700 0.009 0.000 2.188 12 N HA -0.204 4.536 4.740 0.001 0.000 0.184 12 N C 1.796 177.301 175.510 -0.007 0.000 1.018 12 N CA 1.062 54.108 53.050 -0.007 0.000 0.858 12 N CB 0.017 38.503 38.487 -0.002 0.000 0.989 12 N HN 0.407 nan 8.380 nan 0.000 0.426 13 E N 0.670 120.892 120.200 0.037 0.000 2.051 13 E HA -0.237 4.114 4.350 0.001 0.000 0.192 13 E C 1.740 178.403 176.600 0.106 0.000 0.991 13 E CA 1.098 57.557 56.400 0.099 0.000 0.799 13 E CB 0.095 29.870 29.700 0.125 0.000 0.748 13 E HN 0.150 nan 8.360 nan 0.000 0.449 14 Q N 0.732 120.575 119.800 0.071 0.000 2.135 14 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 14 Q C 2.117 178.134 176.000 0.029 0.000 0.981 14 Q CA 1.139 56.983 55.803 0.068 0.000 0.856 14 Q CB -0.468 28.293 28.738 0.038 0.000 0.902 14 Q HN 0.313 nan 8.270 nan 0.000 0.425 15 L N -0.114 121.093 121.223 -0.025 0.000 2.042 15 L HA -0.155 4.185 4.340 0.001 0.000 0.210 15 L C 1.972 178.746 176.870 -0.161 0.000 1.076 15 L CA 2.438 57.220 54.840 -0.096 0.000 0.749 15 L CB -1.130 40.848 42.059 -0.136 0.000 0.893 15 L HN 0.245 nan 8.230 nan 0.000 0.432 16 T N -1.413 113.023 114.554 -0.196 0.000 2.746 16 T HA -0.169 4.182 4.350 0.001 0.000 0.267 16 T C 2.086 176.595 174.700 -0.318 0.000 1.039 16 T CA 1.546 63.409 62.100 -0.395 0.000 1.142 16 T CB -0.298 68.174 68.868 -0.661 0.000 0.866 16 T HN 0.383 nan 8.240 nan 0.000 0.444 17 S N 0.360 116.056 115.700 -0.006 0.000 2.356 17 S HA -0.124 4.346 4.470 0.001 0.000 0.223 17 S C 2.163 176.832 174.600 0.115 0.000 1.032 17 S CA 0.947 59.280 58.200 0.221 0.000 1.005 17 S CB -0.246 63.131 63.200 0.295 0.000 0.867 17 S HN 0.439 nan 8.310 nan 0.000 0.449 18 E N 1.208 121.449 120.200 0.069 0.000 2.058 18 E HA -0.108 4.242 4.350 0.001 0.000 0.194 18 E C 2.137 178.748 176.600 0.018 0.000 0.997 18 E CA 0.853 57.300 56.400 0.079 0.000 0.801 18 E CB -0.576 29.166 29.700 0.070 0.000 0.746 18 E HN 0.493 nan 8.360 nan 0.000 0.450 19 L N 0.778 121.954 121.223 -0.079 0.000 2.131 19 L HA -0.141 4.200 4.340 0.001 0.000 0.210 19 L C 2.465 179.301 176.870 -0.056 0.000 1.092 19 L CA 1.244 56.017 54.840 -0.112 0.000 0.759 19 L CB -0.524 41.404 42.059 -0.218 0.000 0.903 19 L HN 0.125 nan 8.230 nan 0.000 0.435 20 T N -0.309 114.222 114.554 -0.039 0.000 2.809 20 T HA -0.055 4.295 4.350 0.001 0.000 0.260 20 T C 2.070 176.793 174.700 0.039 0.000 1.039 20 T CA 1.101 63.205 62.100 0.005 0.000 1.141 20 T CB -0.159 68.755 68.868 0.077 0.000 0.869 20 T HN 0.406 nan 8.240 nan 0.000 0.437 21 A N 1.335 124.206 122.820 0.084 0.000 1.908 21 A HA -0.089 4.232 4.320 0.001 0.000 0.218 21 A C 2.251 179.965 177.584 0.215 0.000 1.181 21 A CA 1.386 53.501 52.037 0.130 0.000 0.627 21 A CB -0.946 18.203 19.000 0.249 0.000 0.818 21 A HN 0.511 nan 8.150 nan 0.000 0.445 22 I N 0.094 120.760 120.570 0.160 0.000 2.091 22 I HA -0.350 3.821 4.170 0.001 0.000 0.239 22 I C 2.241 178.455 176.117 0.160 0.000 1.061 22 I CA 1.763 63.157 61.300 0.157 0.000 1.317 22 I CB -0.539 37.494 38.000 0.056 0.000 1.031 22 I HN 0.317 nan 8.210 nan 0.000 0.401 23 N N 0.326 119.070 118.700 0.072 0.000 2.104 23 N HA -0.247 4.493 4.740 0.001 0.000 0.190 23 N C 1.764 177.289 175.510 0.026 0.000 1.024 23 N CA 1.214 54.298 53.050 0.055 0.000 0.853 23 N CB -0.416 38.074 38.487 0.005 0.000 1.008 23 N HN 0.437 nan 8.380 nan 0.000 0.424 24 Q N -0.831 118.933 119.800 -0.060 0.000 2.050 24 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 24 Q C 1.494 177.285 176.000 -0.349 0.000 0.980 24 Q CA 1.322 56.951 55.803 -0.290 0.000 0.840 24 Q CB -0.091 28.450 28.738 -0.328 0.000 0.898 24 Q HN 0.387 nan 8.270 nan 0.000 0.424 25 Y N -0.914 119.347 120.300 -0.065 0.000 2.200 25 Y HA -0.186 4.365 4.550 0.001 0.000 0.290 25 Y C 1.900 177.831 175.900 0.052 0.000 1.137 25 Y CA 1.218 59.336 58.100 0.029 0.000 1.163 25 Y CB -0.462 38.031 38.460 0.055 0.000 0.988 25 Y HN 0.212 nan 8.280 nan 0.000 0.518 26 F N -0.328 119.706 119.950 0.140 0.000 2.102 26 F HA -0.244 4.283 4.527 0.000 0.000 0.298 26 F C 2.249 178.067 175.800 0.030 0.000 1.105 26 F CA 1.174 59.225 58.000 0.086 0.000 1.239 26 F CB -0.587 38.467 39.000 0.089 0.000 0.991 26 F HN 0.047 nan 8.300 nan 0.000 0.474 27 L N 0.310 121.614 121.223 0.135 0.000 2.042 27 L HA -0.259 4.081 4.340 0.001 0.000 0.210 27 L C 2.328 179.169 176.870 -0.049 0.000 1.076 27 L CA 2.135 56.977 54.840 0.003 0.000 0.749 27 L CB -1.343 40.700 42.059 -0.026 0.000 0.893 27 L HN 0.280 nan 8.230 nan 0.000 0.432 28 H N -1.554 117.484 119.070 -0.054 0.000 2.352 28 H HA -0.164 4.392 4.556 0.000 0.000 0.299 28 H C 2.456 177.695 175.328 -0.148 0.000 1.097 28 H CA 1.346 57.337 56.048 -0.096 0.000 1.311 28 H CB 0.005 29.759 29.762 -0.014 0.000 1.377 28 H HN 0.562 nan 8.280 nan 0.000 0.504 29 S N 0.769 116.458 115.700 -0.018 0.000 2.359 29 S HA -0.176 4.294 4.470 0.001 0.000 0.224 29 S C 2.036 176.498 174.600 -0.230 0.000 1.035 29 S CA 1.131 59.251 58.200 -0.134 0.000 1.018 29 S CB 0.015 63.072 63.200 -0.239 0.000 0.876 29 S HN 0.173 nan 8.310 nan 0.000 0.448 30 K N 1.093 121.297 120.400 -0.326 0.000 2.097 30 K HA 0.110 4.430 4.320 0.001 0.000 0.206 30 K C 2.197 178.630 176.600 -0.278 0.000 1.049 30 K CA 1.496 57.610 56.287 -0.289 0.000 0.933 30 K CB -0.744 31.608 32.500 -0.248 0.000 0.717 30 K HN 0.547 nan 8.250 nan 0.000 0.442 31 M N 0.428 119.823 119.600 -0.342 0.000 2.200 31 M HA -0.145 4.336 4.480 0.001 0.000 0.265 31 M C 2.151 177.971 176.300 -0.800 0.000 1.066 31 M CA 1.439 56.357 55.300 -0.637 0.000 1.127 31 M CB -0.221 31.952 32.600 -0.713 0.000 1.379 31 M HN 0.124 nan 8.290 nan 0.000 0.420 32 Q N 0.167 119.731 119.800 -0.393 0.000 2.079 32 Q HA -0.183 4.158 4.340 0.001 0.000 0.200 32 Q C 1.737 177.752 176.000 0.025 0.000 0.974 32 Q CA 1.206 57.001 55.803 -0.013 0.000 0.840 32 Q CB -0.129 28.683 28.738 0.122 0.000 0.898 32 Q HN 0.416 nan 8.270 nan 0.000 0.430 33 D N 0.591 120.943 120.400 -0.080 0.000 2.106 33 D HA -0.172 4.469 4.640 0.001 0.000 0.191 33 D C 1.551 177.799 176.300 -0.087 0.000 0.997 33 D CA 0.960 54.918 54.000 -0.070 0.000 0.834 33 D CB -0.238 40.500 40.800 -0.103 0.000 0.956 33 D HN 0.226 nan 8.370 nan 0.000 0.448 34 N N -0.368 118.237 118.700 -0.158 0.000 2.364 34 N HA -0.144 4.596 4.740 0.001 0.000 0.183 34 N C 1.373 176.867 175.510 -0.026 0.000 1.022 34 N CA 0.543 53.515 53.050 -0.129 0.000 0.883 34 N CB 0.005 38.372 38.487 -0.200 0.000 0.965 34 N HN 0.336 nan 8.380 nan 0.000 0.438 35 W N 0.046 121.274 121.300 -0.120 0.000 3.139 35 W HA 0.233 4.893 4.660 0.000 0.000 0.260 35 W C 1.566 177.767 176.519 -0.531 0.000 1.312 35 W CA 0.760 57.954 57.345 -0.252 0.000 1.606 35 W CB -0.535 28.828 29.460 -0.161 0.000 1.118 35 W HN 0.152 nan 8.180 nan 0.000 0.675 36 G N -0.598 108.086 108.800 -0.194 0.000 2.176 36 G HA2 -0.282 3.678 3.960 0.001 0.000 0.232 36 G HA3 -0.282 3.678 3.960 0.001 0.000 0.232 36 G C 0.034 174.764 174.900 -0.284 0.000 0.986 36 G CA -0.368 44.568 45.100 -0.273 0.000 0.643 36 G HN 0.052 nan 8.290 nan 0.000 0.522 37 F N 3.053 123.081 119.950 0.129 0.000 2.659 37 F HA 0.343 4.870 4.527 0.000 0.000 0.360 37 F C 2.115 177.949 175.800 0.056 0.000 1.218 37 F CA 0.449 58.508 58.000 0.098 0.000 1.317 37 F CB -0.252 38.836 39.000 0.147 0.000 1.697 37 F HN 0.174 nan 8.300 nan 0.000 0.637 38 T N -3.416 111.221 114.554 0.138 0.000 2.904 38 T HA -0.104 4.246 4.350 0.001 0.000 0.267 38 T C 1.720 176.468 174.700 0.080 0.000 1.059 38 T CA 0.842 62.987 62.100 0.074 0.000 1.137 38 T CB 0.054 68.936 68.868 0.025 0.000 0.879 38 T HN 0.198 nan 8.240 nan 0.000 0.467 39 E N 1.255 121.515 120.200 0.100 0.000 2.072 39 E HA 0.002 4.352 4.350 0.001 0.000 0.191 39 E C 2.143 178.808 176.600 0.109 0.000 0.985 39 E CA 0.702 57.151 56.400 0.083 0.000 0.801 39 E CB -0.621 29.119 29.700 0.066 0.000 0.750 39 E HN 0.429 nan 8.360 nan 0.000 0.452 40 L N 0.891 122.204 121.223 0.151 0.000 2.093 40 L HA -0.030 4.310 4.340 0.001 0.000 0.208 40 L C 2.157 179.133 176.870 0.177 0.000 1.085 40 L CA 1.804 56.756 54.840 0.187 0.000 0.755 40 L CB -0.603 41.575 42.059 0.199 0.000 0.904 40 L HN 0.044 nan 8.230 nan 0.000 0.435 41 A N -0.850 122.047 122.820 0.129 0.000 1.972 41 A HA -0.234 4.087 4.320 0.001 0.000 0.219 41 A C 2.175 179.755 177.584 -0.007 0.000 1.169 41 A CA 1.801 53.867 52.037 0.049 0.000 0.635 41 A CB -0.585 18.418 19.000 0.004 0.000 0.810 41 A HN 0.596 nan 8.150 nan 0.000 0.446 42 E N -1.497 118.705 120.200 0.003 0.000 2.110 42 E HA -0.203 4.147 4.350 0.001 0.000 0.193 42 E C 2.042 178.599 176.600 -0.071 0.000 0.988 42 E CA 1.059 57.426 56.400 -0.056 0.000 0.804 42 E CB -0.230 29.452 29.700 -0.030 0.000 0.745 42 E HN 0.789 nan 8.360 nan 0.000 0.458 43 H N 0.185 119.213 119.070 -0.070 0.000 2.333 43 H HA -0.030 4.527 4.556 0.000 0.000 0.302 43 H C 1.833 177.076 175.328 -0.142 0.000 1.075 43 H CA 1.732 57.715 56.048 -0.109 0.000 1.348 43 H CB 0.226 29.954 29.762 -0.057 0.000 1.393 43 H HN 0.082 nan 8.280 nan 0.000 0.509 44 T N 1.146 115.766 114.554 0.110 0.000 2.746 44 T HA -0.140 4.210 4.350 0.001 0.000 0.267 44 T C 2.123 176.754 174.700 -0.115 0.000 1.039 44 T CA 1.308 63.453 62.100 0.076 0.000 1.142 44 T CB -0.094 68.894 68.868 0.200 0.000 0.866 44 T HN 0.338 nan 8.240 nan 0.000 0.444 45 R N 1.050 121.435 120.500 -0.192 0.000 2.073 45 R HA -0.072 4.268 4.340 0.001 0.000 0.234 45 R C 2.641 178.652 176.300 -0.482 0.000 1.134 45 R CA 1.500 57.405 56.100 -0.325 0.000 0.952 45 R CB -0.513 29.547 30.300 -0.400 0.000 0.850 45 R HN 0.385 nan 8.270 nan 0.000 0.433 46 A N 1.081 123.607 122.820 -0.490 0.000 1.908 46 A HA -0.206 4.115 4.320 0.001 0.000 0.218 46 A C 1.935 179.285 177.584 -0.391 0.000 1.181 46 A CA 1.697 53.449 52.037 -0.474 0.000 0.627 46 A CB -0.504 18.235 19.000 -0.434 0.000 0.818 46 A HN 0.526 nan 8.150 nan 0.000 0.445 47 E N -0.669 119.228 120.200 -0.505 0.000 2.085 47 E HA -0.173 4.177 4.350 0.001 0.000 0.194 47 E C 2.282 178.527 176.600 -0.592 0.000 0.994 47 E CA 1.211 57.186 56.400 -0.707 0.000 0.801 47 E CB -0.194 28.850 29.700 -1.093 0.000 0.743 47 E HN 0.587 nan 8.360 nan 0.000 0.453 48 S N -0.279 115.238 115.700 -0.306 0.000 2.370 48 S HA -0.145 4.325 4.470 0.001 0.000 0.226 48 S C 1.629 176.376 174.600 0.245 0.000 1.033 48 S CA 1.084 59.329 58.200 0.075 0.000 1.011 48 S CB -0.264 63.137 63.200 0.334 0.000 0.852 48 S HN 0.290 nan 8.310 nan 0.000 0.457 49 F N 0.864 120.759 119.950 -0.092 0.000 2.259 49 F HA 0.019 4.546 4.527 0.000 0.000 0.298 49 F C 2.645 178.364 175.800 -0.135 0.000 1.088 49 F CA 0.730 58.684 58.000 -0.077 0.000 1.358 49 F CB -0.113 38.853 39.000 -0.056 0.000 1.040 49 F HN 0.295 nan 8.300 nan 0.000 0.505 50 E N 0.453 120.649 120.200 -0.008 0.000 2.106 50 E HA -0.184 4.166 4.350 0.001 0.000 0.192 50 E C 2.060 178.437 176.600 -0.371 0.000 0.984 50 E CA 0.941 57.232 56.400 -0.182 0.000 0.806 50 E CB 0.127 29.742 29.700 -0.141 0.000 0.750 50 E HN 0.307 nan 8.360 nan 0.000 0.458 51 E N 0.235 120.302 120.200 -0.223 0.000 2.072 51 E HA -0.192 4.159 4.350 0.001 0.000 0.191 51 E C 2.100 178.672 176.600 -0.047 0.000 0.985 51 E CA 0.960 57.291 56.400 -0.116 0.000 0.801 51 E CB -0.294 29.439 29.700 0.055 0.000 0.750 51 E HN 0.414 nan 8.360 nan 0.000 0.452 52 M N 0.283 119.865 119.600 -0.031 0.000 2.082 52 M HA -0.214 4.267 4.480 0.001 0.000 0.258 52 M C 2.428 178.708 176.300 -0.034 0.000 1.069 52 M CA 1.619 56.892 55.300 -0.045 0.000 1.102 52 M CB -0.350 32.182 32.600 -0.113 0.000 1.336 52 M HN -0.045 nan 8.290 nan 0.000 0.404 53 R N -0.729 119.739 120.500 -0.054 0.000 2.081 53 R HA -0.121 4.219 4.340 0.001 0.000 0.235 53 R C 1.940 178.297 176.300 0.095 0.000 1.131 53 R CA 1.634 57.730 56.100 -0.006 0.000 0.960 53 R CB -0.501 29.790 30.300 -0.014 0.000 0.856 53 R HN 0.568 nan 8.270 nan 0.000 0.436 54 H N -0.868 118.222 119.070 0.033 0.000 2.319 54 H HA -0.132 4.424 4.556 0.001 0.000 0.299 54 H C 2.098 177.434 175.328 0.013 0.000 1.092 54 H CA 0.771 56.838 56.048 0.031 0.000 1.302 54 H CB -0.080 29.713 29.762 0.052 0.000 1.373 54 H HN 0.342 nan 8.280 nan 0.000 0.497 55 A N 1.133 124.028 122.820 0.125 0.000 1.892 55 A HA -0.312 4.009 4.320 0.001 0.000 0.218 55 A C 2.220 179.835 177.584 0.053 0.000 1.188 55 A CA 2.143 54.200 52.037 0.032 0.000 0.631 55 A CB -0.635 18.351 19.000 -0.023 0.000 0.822 55 A HN 0.605 nan 8.150 nan 0.000 0.447 56 E N -0.966 119.274 120.200 0.067 0.000 2.031 56 E HA -0.164 4.187 4.350 0.001 0.000 0.193 56 E C 2.047 178.686 176.600 0.065 0.000 0.994 56 E CA 1.796 58.238 56.400 0.070 0.000 0.800 56 E CB -0.321 29.404 29.700 0.042 0.000 0.752 56 E HN 0.529 nan 8.360 nan 0.000 0.447 57 T N 1.306 115.900 114.554 0.068 0.000 2.624 57 T HA -0.222 4.129 4.350 0.001 0.000 0.268 57 T C 1.905 176.631 174.700 0.043 0.000 1.041 57 T CA 1.905 64.038 62.100 0.056 0.000 1.159 57 T CB -0.371 68.537 68.868 0.067 0.000 0.863 57 T HN 0.196 nan 8.240 nan 0.000 0.434 58 I N 1.062 121.658 120.570 0.043 0.000 2.208 58 I HA -0.210 3.961 4.170 0.001 0.000 0.245 58 I C 2.746 178.886 176.117 0.038 0.000 1.097 58 I CA 1.255 62.572 61.300 0.027 0.000 1.363 58 I CB -0.747 37.261 38.000 0.013 0.000 1.051 58 I HN 0.273 nan 8.210 nan 0.000 0.413 59 T N 0.018 114.609 114.554 0.062 0.000 2.684 59 T HA -0.215 4.136 4.350 0.001 0.000 0.267 59 T C 1.595 176.337 174.700 0.069 0.000 1.036 59 T CA 1.692 63.854 62.100 0.104 0.000 1.148 59 T CB -0.374 68.610 68.868 0.193 0.000 0.863 59 T HN 0.344 nan 8.240 nan 0.000 0.436 60 D N 0.542 120.973 120.400 0.052 0.000 2.116 60 D HA -0.109 4.532 4.640 0.001 0.000 0.193 60 D C 2.408 178.723 176.300 0.026 0.000 0.998 60 D CA 1.185 55.205 54.000 0.033 0.000 0.836 60 D CB -0.223 40.593 40.800 0.026 0.000 0.951 60 D HN 0.157 nan 8.370 nan 0.000 0.449 61 R N 0.828 121.343 120.500 0.025 0.000 2.075 61 R HA -0.022 4.318 4.340 0.001 0.000 0.232 61 R C 2.401 178.713 176.300 0.020 0.000 1.126 61 R CA 0.764 56.875 56.100 0.019 0.000 0.963 61 R CB -0.655 29.654 30.300 0.015 0.000 0.858 61 R HN 0.178 nan 8.270 nan 0.000 0.435 62 I N 0.163 120.749 120.570 0.026 0.000 2.208 62 I HA -0.303 3.868 4.170 0.001 0.000 0.245 62 I C 2.018 178.150 176.117 0.025 0.000 1.097 62 I CA 1.250 62.566 61.300 0.027 0.000 1.363 62 I CB -0.256 37.765 38.000 0.036 0.000 1.051 62 I HN 0.176 nan 8.210 nan 0.000 0.413 63 L N -0.037 121.202 121.223 0.027 0.000 2.056 63 L HA -0.212 4.128 4.340 0.001 0.000 0.207 63 L C 2.559 179.436 176.870 0.012 0.000 1.078 63 L CA 1.156 56.007 54.840 0.018 0.000 0.749 63 L CB -0.433 41.636 42.059 0.016 0.000 0.901 63 L HN 0.285 nan 8.230 nan 0.000 0.433 64 L N -0.230 121.000 121.223 0.012 0.000 2.127 64 L HA -0.209 4.131 4.340 0.001 0.000 0.211 64 L C 1.966 178.841 176.870 0.008 0.000 1.089 64 L CA 1.276 56.121 54.840 0.008 0.000 0.757 64 L CB 0.006 42.071 42.059 0.009 0.000 0.899 64 L HN 0.249 nan 8.230 nan 0.000 0.434 65 L N -0.559 120.670 121.223 0.010 0.000 2.627 65 L HA 0.042 4.382 4.340 0.001 0.000 0.232 65 L C 0.074 176.950 176.870 0.009 0.000 1.150 65 L CA -0.149 54.696 54.840 0.009 0.000 0.917 65 L CB -0.383 41.682 42.059 0.010 0.000 1.104 65 L HN 0.237 nan 8.230 nan 0.000 0.445 66 D N 0.143 120.548 120.400 0.009 0.000 2.837 66 D HA -0.145 4.495 4.640 0.001 0.000 0.230 66 D C 0.716 177.021 176.300 0.010 0.000 1.152 66 D CA 1.147 55.152 54.000 0.008 0.000 0.736 66 D CB -1.104 39.699 40.800 0.005 0.000 1.084 66 D HN 0.498 nan 8.370 nan 0.000 0.429 67 G N -0.913 107.895 108.800 0.013 0.000 2.535 67 G HA2 0.616 4.576 3.960 0.001 0.000 0.303 67 G HA3 0.616 4.576 3.960 0.001 0.000 0.303 67 G C -0.393 174.519 174.900 0.020 0.000 1.237 67 G CA -0.772 44.338 45.100 0.016 0.000 0.986 67 G HN 0.096 nan 8.290 nan 0.000 0.494 68 L N 1.453 122.691 121.223 0.024 0.000 2.295 68 L HA 0.347 4.688 4.340 0.001 0.000 0.281 68 L C -2.146 174.754 176.870 0.051 0.000 1.018 68 L CA -1.356 53.503 54.840 0.031 0.000 0.841 68 L CB 1.959 44.032 42.059 0.023 0.000 1.218 68 L HN 0.233 nan 8.230 nan 0.000 0.424 69 P HA 0.038 nan 4.420 nan 0.000 0.267 69 P C -0.553 176.849 177.300 0.170 0.000 1.209 69 P CA -0.203 62.979 63.100 0.136 0.000 0.763 69 P CB 0.421 32.269 31.700 0.247 0.000 0.816 70 N N 2.728 121.473 118.700 0.074 0.000 2.439 70 N HA 0.042 4.783 4.740 0.001 0.000 0.243 70 N C -0.532 174.987 175.510 0.014 0.000 1.088 70 N CA -0.022 53.054 53.050 0.043 0.000 0.940 70 N CB -0.102 38.367 38.487 -0.030 0.000 1.180 70 N HN 0.303 nan 8.380 nan 0.000 0.505 71 Y N 1.476 121.746 120.300 -0.051 0.000 2.524 71 Y HA 0.131 4.681 4.550 0.000 0.000 0.266 71 Y C 1.725 177.588 175.900 -0.062 0.000 1.180 71 Y CA -0.102 57.963 58.100 -0.058 0.000 1.244 71 Y CB 0.573 39.004 38.460 -0.048 0.000 1.125 71 Y HN 0.546 nan 8.280 nan 0.000 0.524 72 Q N 0.229 120.057 119.800 0.047 0.000 2.349 72 Q HA 0.120 4.460 4.340 0.001 0.000 0.209 72 Q C 0.733 176.708 176.000 -0.042 0.000 0.920 72 Q CA 0.449 56.258 55.803 0.011 0.000 0.901 72 Q CB 0.452 29.197 28.738 0.011 0.000 1.021 72 Q HN 0.062 nan 8.270 nan 0.000 0.519 73 R N 0.716 121.161 120.500 -0.091 0.000 2.308 73 R HA 0.384 4.724 4.340 0.001 0.000 0.305 73 R C -0.994 175.167 176.300 -0.231 0.000 1.053 73 R CA -0.146 55.865 56.100 -0.148 0.000 0.957 73 R CB 0.352 30.539 30.300 -0.188 0.000 1.022 73 R HN 0.226 nan 8.270 nan 0.000 0.461 74 L N 3.961 125.063 121.223 -0.202 0.000 2.341 74 L HA 0.480 4.820 4.340 0.001 0.000 0.267 74 L C -0.429 176.325 176.870 -0.193 0.000 1.009 74 L CA -0.926 53.770 54.840 -0.239 0.000 0.819 74 L CB 1.318 43.316 42.059 -0.101 0.000 1.323 74 L HN 0.429 nan 8.230 nan 0.000 0.425 75 F N -0.466 119.479 119.950 -0.008 0.000 2.284 75 F HA 0.241 4.768 4.527 0.001 0.000 0.297 75 F C 0.975 176.773 175.800 -0.003 0.000 1.215 75 F CA -0.709 57.290 58.000 -0.002 0.000 1.120 75 F CB 0.326 39.327 39.000 0.002 0.000 1.426 75 F HN 0.287 nan 8.300 nan 0.000 0.514 76 S N 1.551 117.391 115.700 0.233 0.000 2.505 76 S HA 0.347 4.817 4.470 0.001 0.000 0.276 76 S C -0.170 174.484 174.600 0.090 0.000 1.274 76 S CA -0.646 57.624 58.200 0.116 0.000 1.053 76 S CB -0.075 63.172 63.200 0.079 0.000 0.919 76 S HN 0.286 nan 8.310 nan 0.000 0.490 77 L N 3.823 125.079 121.223 0.056 0.000 2.416 77 L HA 0.268 4.609 4.340 0.001 0.000 0.272 77 L C 0.669 177.557 176.870 0.031 0.000 1.161 77 L CA 0.011 54.866 54.840 0.025 0.000 0.845 77 L CB 0.238 42.296 42.059 -0.002 0.000 1.119 77 L HN 0.504 nan 8.230 nan 0.000 0.464 78 R N 2.718 123.236 120.500 0.031 0.000 2.215 78 R HA 0.398 4.739 4.340 0.001 0.000 0.336 78 R C -1.055 175.315 176.300 0.116 0.000 0.996 78 R CA -0.541 55.598 56.100 0.066 0.000 0.847 78 R CB 1.424 31.768 30.300 0.073 0.000 1.127 78 R HN 0.307 nan 8.270 nan 0.000 0.465 79 V N 3.329 123.322 119.914 0.130 0.000 2.304 79 V HA 0.323 4.443 4.120 0.001 0.000 0.269 79 V C 0.800 177.032 176.094 0.231 0.000 1.036 79 V CA -0.689 61.738 62.300 0.211 0.000 0.840 79 V CB 1.187 33.072 31.823 0.104 0.000 1.036 79 V HN 0.916 nan 8.190 nan 0.000 0.466 80 G N 3.161 112.125 108.800 0.274 0.000 2.503 80 G HA2 0.375 4.336 3.960 0.001 0.000 0.257 80 G HA3 0.375 4.336 3.960 0.001 0.000 0.257 80 G C 0.197 175.201 174.900 0.172 0.000 1.214 80 G CA -0.283 44.880 45.100 0.106 0.000 0.839 80 G HN 0.714 nan 8.290 nan 0.000 0.559 81 Q N -0.926 118.974 119.800 0.167 0.000 2.219 81 Q HA 0.175 4.515 4.340 0.001 0.000 0.209 81 Q C 0.764 176.868 176.000 0.172 0.000 0.854 81 Q CA 0.138 56.102 55.803 0.269 0.000 0.960 81 Q CB 0.858 29.700 28.738 0.172 0.000 1.116 81 Q HN 0.700 nan 8.270 nan 0.000 0.500 82 T N -4.799 109.798 114.554 0.072 0.000 2.864 82 T HA 0.391 4.742 4.350 0.001 0.000 0.299 82 T C 0.758 175.413 174.700 -0.075 0.000 1.166 82 T CA -0.805 61.204 62.100 -0.152 0.000 1.007 82 T CB 0.757 69.534 68.868 -0.151 0.000 1.219 82 T HN -0.031 nan 8.240 nan 0.000 0.506 83 L N 0.421 121.543 121.223 -0.167 0.000 2.013 83 L HA -0.101 4.240 4.340 0.001 0.000 0.212 83 L C 3.127 179.772 176.870 -0.375 0.000 1.073 83 L CA 2.029 56.690 54.840 -0.299 0.000 0.753 83 L CB -0.552 41.298 42.059 -0.348 0.000 0.890 83 L HN 0.811 nan 8.230 nan 0.000 0.432 84 R N 0.596 120.993 120.500 -0.172 0.000 2.083 84 R HA -0.224 4.117 4.340 0.001 0.000 0.237 84 R C 2.090 178.367 176.300 -0.039 0.000 1.137 84 R CA 1.973 58.045 56.100 -0.046 0.000 0.951 84 R CB -0.255 30.018 30.300 -0.045 0.000 0.851 84 R HN 0.370 nan 8.270 nan 0.000 0.434 85 E N -0.003 120.157 120.200 -0.067 0.000 2.153 85 E HA -0.226 4.125 4.350 0.001 0.000 0.194 85 E C 2.214 178.764 176.600 -0.083 0.000 0.988 85 E CA 1.462 57.838 56.400 -0.039 0.000 0.811 85 E CB 0.066 29.756 29.700 -0.017 0.000 0.746 85 E HN 0.538 nan 8.360 nan 0.000 0.466 86 Q N -0.507 119.153 119.800 -0.234 0.000 2.079 86 Q HA -0.142 4.199 4.340 0.001 0.000 0.200 86 Q C 1.903 177.774 176.000 -0.215 0.000 0.974 86 Q CA 1.090 56.601 55.803 -0.486 0.000 0.840 86 Q CB -0.067 28.194 28.738 -0.796 0.000 0.898 86 Q HN 0.240 nan 8.270 nan 0.000 0.430 87 F N 1.227 121.137 119.950 -0.066 0.000 2.134 87 F HA -0.168 4.360 4.527 0.000 0.000 0.299 87 F C 2.107 177.915 175.800 0.014 0.000 1.097 87 F CA 1.224 59.222 58.000 -0.004 0.000 1.264 87 F CB -0.509 38.457 39.000 -0.057 0.000 1.001 87 F HN 0.104 nan 8.300 nan 0.000 0.479 88 E N -0.261 120.047 120.200 0.179 0.000 2.106 88 E HA -0.147 4.204 4.350 0.001 0.000 0.192 88 E C 2.381 179.049 176.600 0.112 0.000 0.984 88 E CA 0.971 57.445 56.400 0.122 0.000 0.806 88 E CB -0.249 29.494 29.700 0.071 0.000 0.750 88 E HN 0.313 nan 8.360 nan 0.000 0.458 89 A N 1.419 124.296 122.820 0.096 0.000 1.877 89 A HA -0.214 4.106 4.320 0.001 0.000 0.216 89 A C 1.708 179.351 177.584 0.100 0.000 1.186 89 A CA 1.774 53.876 52.037 0.109 0.000 0.620 89 A CB -0.368 18.730 19.000 0.163 0.000 0.822 89 A HN 0.126 nan 8.150 nan 0.000 0.443 90 D N -0.555 119.908 120.400 0.104 0.000 2.178 90 D HA -0.088 4.552 4.640 0.001 0.000 0.202 90 D C 1.792 178.154 176.300 0.104 0.000 0.974 90 D CA 0.932 54.931 54.000 -0.002 0.000 0.841 90 D CB -0.263 40.521 40.800 -0.026 0.000 0.953 90 D HN 0.341 nan 8.370 nan 0.000 0.478 91 L N 1.063 122.390 121.223 0.173 0.000 2.093 91 L HA -0.009 4.332 4.340 0.001 0.000 0.208 91 L C 2.140 179.158 176.870 0.245 0.000 1.085 91 L CA 1.394 56.355 54.840 0.202 0.000 0.755 91 L CB -0.705 41.488 42.059 0.224 0.000 0.904 91 L HN -0.058 nan 8.230 nan 0.000 0.435 92 A N 0.302 123.236 122.820 0.191 0.000 1.902 92 A HA -0.191 4.129 4.320 0.001 0.000 0.217 92 A C 2.200 179.873 177.584 0.148 0.000 1.181 92 A CA 2.027 54.168 52.037 0.173 0.000 0.623 92 A CB -1.009 18.049 19.000 0.097 0.000 0.818 92 A HN 0.648 nan 8.150 nan 0.000 0.443 93 I N -3.178 117.453 120.570 0.101 0.000 2.546 93 I HA -0.100 4.070 4.170 0.001 0.000 0.255 93 I C 1.706 177.893 176.117 0.115 0.000 1.163 93 I CA 1.380 62.735 61.300 0.091 0.000 1.457 93 I CB -0.657 37.385 38.000 0.070 0.000 1.092 93 I HN 0.119 nan 8.210 nan 0.000 0.434 94 E N 1.230 121.499 120.200 0.114 0.000 2.106 94 E HA -0.178 4.173 4.350 0.001 0.000 0.192 94 E C 2.070 178.670 176.600 0.001 0.000 0.984 94 E CA 1.400 57.846 56.400 0.075 0.000 0.806 94 E CB -0.442 29.292 29.700 0.057 0.000 0.750 94 E HN 0.611 nan 8.360 nan 0.000 0.458 95 Y N 1.492 121.839 120.300 0.079 0.000 2.293 95 Y HA -0.112 4.439 4.550 0.001 0.000 0.291 95 Y C 2.332 178.252 175.900 0.033 0.000 1.137 95 Y CA 1.121 59.252 58.100 0.051 0.000 1.202 95 Y CB -0.087 38.394 38.460 0.035 0.000 0.990 95 Y HN 0.098 nan 8.280 nan 0.000 0.537 96 E N -0.620 119.684 120.200 0.174 0.000 2.110 96 E HA -0.179 4.171 4.350 0.001 0.000 0.193 96 E C 2.242 178.888 176.600 0.076 0.000 0.988 96 E CA 1.447 57.897 56.400 0.082 0.000 0.804 96 E CB -0.195 29.516 29.700 0.019 0.000 0.745 96 E HN 0.184 nan 8.360 nan 0.000 0.458 97 V N 0.830 120.797 119.914 0.089 0.000 2.255 97 V HA -0.290 3.830 4.120 0.001 0.000 0.247 97 V C 2.204 178.335 176.094 0.062 0.000 1.051 97 V CA 1.479 63.828 62.300 0.081 0.000 1.018 97 V CB -0.458 31.421 31.823 0.093 0.000 0.641 97 V HN 0.238 nan 8.190 nan 0.000 0.445 98 L N -0.016 121.242 121.223 0.060 0.000 2.021 98 L HA -0.256 4.085 4.340 0.001 0.000 0.215 98 L C 2.467 179.378 176.870 0.068 0.000 1.074 98 L CA 2.068 56.945 54.840 0.061 0.000 0.760 98 L CB -0.959 41.151 42.059 0.087 0.000 0.889 98 L HN 0.406 nan 8.230 nan 0.000 0.433 99 E N -1.377 118.873 120.200 0.083 0.000 2.153 99 E HA -0.243 4.107 4.350 0.001 0.000 0.194 99 E C 2.353 178.976 176.600 0.039 0.000 0.988 99 E CA 1.049 57.485 56.400 0.059 0.000 0.811 99 E CB -0.116 29.613 29.700 0.049 0.000 0.746 99 E HN 0.347 nan 8.360 nan 0.000 0.466 100 R N 0.482 121.006 120.500 0.040 0.000 2.062 100 R HA -0.017 4.323 4.340 0.001 0.000 0.226 100 R C 2.144 178.462 176.300 0.031 0.000 1.125 100 R CA 0.813 56.934 56.100 0.035 0.000 0.966 100 R CB 0.024 30.352 30.300 0.047 0.000 0.861 100 R HN 0.162 nan 8.270 nan 0.000 0.433 101 L N 0.328 121.569 121.223 0.031 0.000 2.270 101 L HA -0.012 4.329 4.340 0.001 0.000 0.210 101 L C 2.219 179.099 176.870 0.016 0.000 1.104 101 L CA 0.810 55.661 54.840 0.020 0.000 0.804 101 L CB -0.174 41.892 42.059 0.012 0.000 0.937 101 L HN 0.164 nan 8.230 nan 0.000 0.450 102 K N 0.524 120.937 120.400 0.022 0.000 1.985 102 K HA -0.138 4.182 4.320 0.001 0.000 0.210 102 K C -0.385 176.225 176.600 0.016 0.000 1.047 102 K CA 1.597 57.895 56.287 0.020 0.000 0.932 102 K CB -1.049 31.468 32.500 0.027 0.000 0.716 102 K HN 0.254 nan 8.250 nan 0.000 0.439 103 P HA -0.091 nan 4.420 nan 0.000 0.221 103 P C 1.390 178.698 177.300 0.013 0.000 1.150 103 P CA 1.469 64.578 63.100 0.014 0.000 0.800 103 P CB -0.126 31.583 31.700 0.015 0.000 0.787 104 G N 0.921 109.730 108.800 0.015 0.000 2.476 104 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 104 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 104 G C 1.643 176.548 174.900 0.009 0.000 1.164 104 G CA 0.711 45.819 45.100 0.014 0.000 0.768 104 G HN 0.243 nan 8.290 nan 0.000 0.560 105 I N 0.134 120.708 120.570 0.007 0.000 2.179 105 I HA -0.157 4.013 4.170 0.001 0.000 0.242 105 I C 2.817 178.936 176.117 0.004 0.000 1.088 105 I CA 0.511 61.813 61.300 0.003 0.000 1.357 105 I CB -0.173 37.827 38.000 0.000 0.000 1.051 105 I HN 0.043 nan 8.210 nan 0.000 0.409 106 V N 0.665 120.583 119.914 0.006 0.000 2.332 106 V HA -0.299 3.821 4.120 0.001 0.000 0.248 106 V C 2.355 178.453 176.094 0.006 0.000 1.055 106 V CA 1.917 64.221 62.300 0.006 0.000 1.038 106 V CB -0.467 31.360 31.823 0.007 0.000 0.651 106 V HN 0.396 nan 8.190 nan 0.000 0.450 107 L N -0.593 120.634 121.223 0.008 0.000 2.017 107 L HA -0.197 4.143 4.340 0.001 0.000 0.208 107 L C 2.491 179.365 176.870 0.007 0.000 1.073 107 L CA 2.164 57.009 54.840 0.008 0.000 0.745 107 L CB -0.494 41.570 42.059 0.010 0.000 0.894 107 L HN 0.356 nan 8.230 nan 0.000 0.432 108 C N -0.163 119.140 119.300 0.006 0.000 2.401 108 C HA -0.169 4.291 4.460 0.001 0.000 0.276 108 C C 2.825 177.817 174.990 0.004 0.000 1.233 108 C CA 1.078 60.099 59.018 0.005 0.000 1.753 108 C CB -1.226 26.516 27.740 0.004 0.000 2.029 108 C HN 0.498 nan 8.230 nan 0.000 0.478 109 R N 0.289 120.791 120.500 0.004 0.000 2.090 109 R HA -0.094 4.247 4.340 0.001 0.000 0.228 109 R C 2.087 178.389 176.300 0.004 0.000 1.110 109 R CA 1.128 57.230 56.100 0.003 0.000 0.973 109 R CB -0.309 29.993 30.300 0.003 0.000 0.869 109 R HN 0.602 nan 8.270 nan 0.000 0.440 110 E N 0.763 120.965 120.200 0.004 0.000 2.058 110 E HA -0.137 4.213 4.350 0.001 0.000 0.194 110 E C 1.376 177.978 176.600 0.005 0.000 0.997 110 E CA 1.133 57.536 56.400 0.005 0.000 0.801 110 E CB 0.228 29.931 29.700 0.005 0.000 0.746 110 E HN 0.008 nan 8.360 nan 0.000 0.450 111 K N 0.561 120.965 120.400 0.005 0.000 2.589 111 K HA -0.058 4.262 4.320 0.001 0.000 0.192 111 K C -0.085 176.517 176.600 0.004 0.000 1.029 111 K CA 0.429 56.719 56.287 0.005 0.000 1.031 111 K CB 0.036 32.540 32.500 0.006 0.000 0.821 111 K HN 0.281 nan 8.250 nan 0.000 0.502 112 Q N 0.439 120.242 119.800 0.004 0.000 2.494 112 Q HA -0.192 4.148 4.340 0.001 0.000 0.272 112 Q C -0.484 175.518 176.000 0.003 0.000 1.145 112 Q CA 0.798 56.603 55.803 0.003 0.000 0.943 112 Q CB -1.616 27.124 28.738 0.003 0.000 1.338 112 Q HN 0.201 nan 8.270 nan 0.000 0.492 113 D N -0.625 119.777 120.400 0.004 0.000 2.540 113 D HA 0.486 5.126 4.640 0.001 0.000 0.251 113 D C 0.780 177.081 176.300 0.002 0.000 1.159 113 D CA 0.444 54.446 54.000 0.003 0.000 0.974 113 D CB 0.461 41.264 40.800 0.004 0.000 0.996 113 D HN 0.260 nan 8.370 nan 0.000 0.512 114 A N 1.900 124.721 122.820 0.002 0.000 1.969 114 A HA -0.101 4.219 4.320 0.001 0.000 0.218 114 A C 2.041 179.625 177.584 0.000 0.000 1.169 114 A CA 1.376 53.413 52.037 0.001 0.000 0.635 114 A CB -0.309 18.692 19.000 0.001 0.000 0.810 114 A HN 0.481 nan 8.150 nan 0.000 0.445 115 T N 0.261 114.816 114.554 0.001 0.000 2.708 115 T HA -0.118 4.232 4.350 0.001 0.000 0.266 115 T C 2.193 176.893 174.700 -0.000 0.000 1.037 115 T CA 1.816 63.917 62.100 0.001 0.000 1.146 115 T CB -0.352 68.517 68.868 0.002 0.000 0.865 115 T HN 0.482 nan 8.240 nan 0.000 0.435 116 S N 1.374 117.074 115.700 0.001 0.000 2.402 116 S HA 0.063 4.533 4.470 0.001 0.000 0.229 116 S C 2.548 177.146 174.600 -0.003 0.000 1.021 116 S CA 0.744 58.944 58.200 -0.000 0.000 0.974 116 S CB -0.469 62.733 63.200 0.003 0.000 0.800 116 S HN 0.582 nan 8.310 nan 0.000 0.484 117 A N 2.026 124.845 122.820 -0.002 0.000 1.898 117 A HA -0.073 4.247 4.320 0.001 0.000 0.216 117 A C 2.163 179.742 177.584 -0.008 0.000 1.181 117 A CA 1.211 53.245 52.037 -0.004 0.000 0.620 117 A CB -0.425 18.574 19.000 -0.002 0.000 0.819 117 A HN 0.380 nan 8.150 nan 0.000 0.442 118 R N -0.982 119.513 120.500 -0.007 0.000 2.096 118 R HA -0.094 4.246 4.340 0.001 0.000 0.235 118 R C 2.135 178.426 176.300 -0.015 0.000 1.127 118 R CA 1.243 57.337 56.100 -0.009 0.000 0.968 118 R CB -0.457 29.839 30.300 -0.006 0.000 0.861 118 R HN 0.498 nan 8.270 nan 0.000 0.440 119 L N 1.328 122.543 121.223 -0.014 0.000 1.989 119 L HA -0.164 4.176 4.340 0.001 0.000 0.211 119 L C 1.756 178.601 176.870 -0.042 0.000 1.071 119 L CA 1.819 56.646 54.840 -0.022 0.000 0.749 119 L CB -0.929 41.122 42.059 -0.013 0.000 0.890 119 L HN 0.204 nan 8.230 nan 0.000 0.431 120 L N -0.544 120.658 121.223 -0.035 0.000 2.141 120 L HA -0.167 4.173 4.340 0.001 0.000 0.209 120 L C 2.500 179.341 176.870 -0.047 0.000 1.094 120 L CA 0.983 55.796 54.840 -0.045 0.000 0.763 120 L CB -0.498 41.546 42.059 -0.024 0.000 0.908 120 L HN 0.348 nan 8.230 nan 0.000 0.437 121 E N -0.021 120.159 120.200 -0.033 0.000 2.077 121 E HA -0.274 4.076 4.350 0.001 0.000 0.193 121 E C 2.256 178.832 176.600 -0.041 0.000 0.989 121 E CA 1.265 57.647 56.400 -0.029 0.000 0.800 121 E CB -0.044 29.645 29.700 -0.018 0.000 0.746 121 E HN 0.526 nan 8.360 nan 0.000 0.452 122 Q N 0.325 120.097 119.800 -0.046 0.000 2.050 122 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 122 Q C 2.242 178.183 176.000 -0.098 0.000 0.980 122 Q CA 1.178 56.951 55.803 -0.051 0.000 0.840 122 Q CB -0.052 28.666 28.738 -0.032 0.000 0.898 122 Q HN 0.312 nan 8.270 nan 0.000 0.424 123 I N 0.182 120.647 120.570 -0.175 0.000 2.163 123 I HA -0.289 3.881 4.170 0.001 0.000 0.243 123 I C 2.209 178.221 176.117 -0.176 0.000 1.085 123 I CA 0.629 61.723 61.300 -0.342 0.000 1.347 123 I CB -0.307 37.440 38.000 -0.422 0.000 1.044 123 I HN 0.249 nan 8.210 nan 0.000 0.408 124 L N 1.340 122.505 121.223 -0.098 0.000 1.990 124 L HA -0.250 4.091 4.340 0.001 0.000 0.213 124 L C 2.612 179.456 176.870 -0.043 0.000 1.072 124 L CA 2.322 57.133 54.840 -0.049 0.000 0.755 124 L CB -0.960 41.082 42.059 -0.030 0.000 0.889 124 L HN 0.239 nan 8.230 nan 0.000 0.432 125 A N -0.854 121.939 122.820 -0.046 0.000 1.892 125 A HA -0.278 4.042 4.320 0.001 0.000 0.218 125 A C 2.019 179.565 177.584 -0.063 0.000 1.188 125 A CA 2.070 54.081 52.037 -0.042 0.000 0.631 125 A CB -1.066 17.914 19.000 -0.034 0.000 0.822 125 A HN 0.556 nan 8.150 nan 0.000 0.447 126 D N -0.080 120.282 120.400 -0.063 0.000 2.106 126 D HA -0.153 4.488 4.640 0.001 0.000 0.191 126 D C 1.996 178.179 176.300 -0.196 0.000 0.997 126 D CA 1.575 55.514 54.000 -0.101 0.000 0.834 126 D CB -0.303 40.565 40.800 0.114 0.000 0.956 126 D HN 0.552 nan 8.370 nan 0.000 0.448 127 E N 0.704 120.895 120.200 -0.015 0.000 2.150 127 E HA -0.144 4.206 4.350 0.001 0.000 0.193 127 E C 1.961 178.567 176.600 0.010 0.000 0.985 127 E CA 0.537 56.987 56.400 0.082 0.000 0.814 127 E CB -0.245 29.530 29.700 0.125 0.000 0.752 127 E HN 0.542 nan 8.360 nan 0.000 0.466 128 E N 0.540 120.717 120.200 -0.038 0.000 2.106 128 E HA -0.105 4.245 4.350 0.001 0.000 0.192 128 E C 2.019 178.601 176.600 -0.030 0.000 0.984 128 E CA 1.331 57.706 56.400 -0.042 0.000 0.806 128 E CB -0.097 29.583 29.700 -0.033 0.000 0.750 128 E HN 0.169 nan 8.360 nan 0.000 0.458 129 T N 0.074 114.587 114.554 -0.068 0.000 2.746 129 T HA -0.162 4.189 4.350 0.001 0.000 0.267 129 T C 1.513 176.236 174.700 0.038 0.000 1.039 129 T CA 1.465 63.534 62.100 -0.052 0.000 1.142 129 T CB -0.389 68.406 68.868 -0.122 0.000 0.866 129 T HN 0.361 nan 8.240 nan 0.000 0.444 130 H N 0.501 119.631 119.070 0.099 0.000 2.319 130 H HA -0.006 4.550 4.556 0.000 0.000 0.299 130 H C 2.267 177.699 175.328 0.172 0.000 1.092 130 H CA 1.287 57.433 56.048 0.163 0.000 1.302 130 H CB -0.275 29.586 29.762 0.164 0.000 1.373 130 H HN 0.248 nan 8.280 nan 0.000 0.497 131 I N 0.490 121.159 120.570 0.166 0.000 2.151 131 I HA -0.300 3.870 4.170 0.001 0.000 0.243 131 I C 2.290 178.434 176.117 0.044 0.000 1.080 131 I CA 1.669 62.981 61.300 0.021 0.000 1.339 131 I CB -0.199 37.685 38.000 -0.193 0.000 1.039 131 I HN 0.311 nan 8.210 nan 0.000 0.409 132 D N 0.029 120.463 120.400 0.058 0.000 2.097 132 D HA -0.286 4.354 4.640 0.001 0.000 0.195 132 D C 2.135 178.467 176.300 0.053 0.000 0.989 132 D CA 1.398 55.426 54.000 0.046 0.000 0.827 132 D CB -0.204 40.625 40.800 0.047 0.000 0.966 132 D HN 0.391 nan 8.370 nan 0.000 0.456 133 Y N 0.731 121.040 120.300 0.015 0.000 2.097 133 Y HA -0.171 4.379 4.550 0.001 0.000 0.282 133 Y C 1.941 177.779 175.900 -0.104 0.000 1.152 133 Y CA 1.667 59.761 58.100 -0.009 0.000 1.136 133 Y CB -0.449 38.065 38.460 0.091 0.000 0.975 133 Y HN 0.035 nan 8.280 nan 0.000 0.498 134 L N 0.036 121.176 121.223 -0.140 0.000 2.056 134 L HA -0.175 4.165 4.340 0.001 0.000 0.207 134 L C 2.450 179.106 176.870 -0.356 0.000 1.078 134 L CA 1.771 56.422 54.840 -0.315 0.000 0.749 134 L CB -0.543 41.554 42.059 0.063 0.000 0.901 134 L HN 0.242 nan 8.230 nan 0.000 0.433 135 E N -0.629 119.470 120.200 -0.170 0.000 2.150 135 E HA -0.153 4.197 4.350 0.001 0.000 0.193 135 E C 2.099 178.578 176.600 -0.203 0.000 0.985 135 E CA 1.508 57.832 56.400 -0.127 0.000 0.814 135 E CB 0.040 29.725 29.700 -0.025 0.000 0.752 135 E HN 0.424 nan 8.360 nan 0.000 0.466 136 T N 1.158 115.568 114.554 -0.241 0.000 2.777 136 T HA -0.141 4.209 4.350 0.001 0.000 0.266 136 T C 1.705 176.190 174.700 -0.359 0.000 1.040 136 T CA 0.870 62.827 62.100 -0.240 0.000 1.141 136 T CB -0.065 68.693 68.868 -0.184 0.000 0.868 136 T HN 0.065 nan 8.240 nan 0.000 0.444 137 Q N 1.000 120.421 119.800 -0.632 0.000 2.084 137 Q HA 0.070 4.410 4.340 0.001 0.000 0.202 137 Q C 2.462 178.058 176.000 -0.674 0.000 0.978 137 Q CA 1.114 56.447 55.803 -0.783 0.000 0.844 137 Q CB -0.873 26.984 28.738 -1.469 0.000 0.898 137 Q HN 0.476 nan 8.270 nan 0.000 0.426 138 L N 0.330 121.238 121.223 -0.524 0.000 2.083 138 L HA -0.224 4.116 4.340 0.001 0.000 0.209 138 L C 2.583 179.310 176.870 -0.237 0.000 1.083 138 L CA 1.165 55.822 54.840 -0.305 0.000 0.752 138 L CB -0.324 41.633 42.059 -0.169 0.000 0.899 138 L HN 0.226 nan 8.230 nan 0.000 0.433 139 Q N -0.195 119.479 119.800 -0.210 0.000 2.084 139 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 139 Q C 2.326 178.241 176.000 -0.142 0.000 0.978 139 Q CA 1.524 57.241 55.803 -0.144 0.000 0.844 139 Q CB -0.085 28.584 28.738 -0.115 0.000 0.898 139 Q HN 0.449 nan 8.270 nan 0.000 0.426 140 L N -0.497 120.618 121.223 -0.181 0.000 2.056 140 L HA -0.180 4.160 4.340 0.001 0.000 0.207 140 L C 2.306 179.105 176.870 -0.118 0.000 1.078 140 L CA 0.944 55.727 54.840 -0.095 0.000 0.749 140 L CB -0.280 41.791 42.059 0.020 0.000 0.901 140 L HN 0.389 nan 8.230 nan 0.000 0.433 141 M N -0.677 118.712 119.600 -0.352 0.000 2.149 141 M HA -0.236 4.244 4.480 0.001 0.000 0.261 141 M C 1.652 177.878 176.300 -0.123 0.000 1.064 141 M CA 1.537 56.660 55.300 -0.296 0.000 1.102 141 M CB -0.643 31.711 32.600 -0.411 0.000 1.369 141 M HN 0.202 nan 8.290 nan 0.000 0.408 142 D N 0.646 120.976 120.400 -0.117 0.000 2.144 142 D HA -0.099 4.541 4.640 0.001 0.000 0.200 142 D C 1.933 178.207 176.300 -0.042 0.000 0.978 142 D CA 1.288 55.246 54.000 -0.070 0.000 0.833 142 D CB -0.161 40.599 40.800 -0.068 0.000 0.961 142 D HN 0.353 nan 8.370 nan 0.000 0.470 143 K N -0.073 120.305 120.400 -0.037 0.000 2.031 143 K HA 0.078 4.399 4.320 0.001 0.000 0.205 143 K C 2.220 178.823 176.600 0.005 0.000 1.049 143 K CA 0.512 56.791 56.287 -0.014 0.000 0.939 143 K CB 0.076 32.569 32.500 -0.012 0.000 0.717 143 K HN 0.084 nan 8.250 nan 0.000 0.438 144 L N -0.422 120.816 121.223 0.025 0.000 2.209 144 L HA 0.128 4.469 4.340 0.001 0.000 0.207 144 L C 0.810 177.704 176.870 0.041 0.000 1.094 144 L CA 0.301 55.171 54.840 0.050 0.000 0.790 144 L CB -0.402 41.723 42.059 0.111 0.000 0.932 144 L HN 0.356 nan 8.230 nan 0.000 0.447 145 G N 0.083 108.900 108.800 0.028 0.000 2.712 145 G HA2 -0.178 3.782 3.960 0.001 0.000 0.686 145 G HA3 -0.178 3.782 3.960 0.001 0.000 0.686 145 G C -0.337 174.588 174.900 0.041 0.000 1.181 145 G CA -0.317 44.794 45.100 0.019 0.000 0.762 145 G HN 0.033 nan 8.290 nan 0.000 0.641 146 D N 0.549 120.958 120.400 0.015 0.000 2.092 146 D HA -0.102 4.538 4.640 0.001 0.000 0.193 146 D C 2.810 179.147 176.300 0.062 0.000 0.994 146 D CA 2.472 56.486 54.000 0.022 0.000 0.828 146 D CB -0.475 40.313 40.800 -0.020 0.000 0.963 146 D HN 0.953 nan 8.370 nan 0.000 0.450 147 A N 0.879 123.725 122.820 0.044 0.000 1.851 147 A HA -0.170 4.150 4.320 0.001 0.000 0.216 147 A C 2.188 179.813 177.584 0.067 0.000 1.195 147 A CA 1.290 53.359 52.037 0.053 0.000 0.622 147 A CB -0.930 18.091 19.000 0.035 0.000 0.831 147 A HN 0.238 nan 8.150 nan 0.000 0.444 148 L N -1.697 119.563 121.223 0.062 0.000 2.131 148 L HA -0.124 4.216 4.340 0.001 0.000 0.210 148 L C 2.244 179.150 176.870 0.061 0.000 1.092 148 L CA 2.121 56.992 54.840 0.053 0.000 0.759 148 L CB -0.926 41.159 42.059 0.043 0.000 0.903 148 L HN 0.562 nan 8.230 nan 0.000 0.435 149 Y N -0.114 120.174 120.300 -0.020 0.000 2.163 149 Y HA -0.170 4.380 4.550 0.001 0.000 0.288 149 Y C 2.412 178.288 175.900 -0.041 0.000 1.136 149 Y CA 1.816 59.898 58.100 -0.030 0.000 1.147 149 Y CB -0.494 37.942 38.460 -0.040 0.000 0.987 149 Y HN 0.187 nan 8.280 nan 0.000 0.509 150 A N 0.787 123.640 122.820 0.055 0.000 1.940 150 A HA -0.200 4.120 4.320 0.001 0.000 0.219 150 A C 2.363 179.960 177.584 0.022 0.000 1.176 150 A CA 1.971 53.955 52.037 -0.089 0.000 0.631 150 A CB -1.559 17.419 19.000 -0.036 0.000 0.814 150 A HN 0.647 nan 8.150 nan 0.000 0.446 151 A N -1.264 121.581 122.820 0.041 0.000 2.070 151 A HA -0.122 4.198 4.320 0.001 0.000 0.220 151 A C 1.790 179.371 177.584 -0.005 0.000 1.159 151 A CA 1.498 53.566 52.037 0.052 0.000 0.656 151 A CB -0.282 18.740 19.000 0.037 0.000 0.800 151 A HN 0.480 nan 8.150 nan 0.000 0.453 152 Q N -1.410 118.323 119.800 -0.112 0.000 2.365 152 Q HA 0.096 4.436 4.340 0.001 0.000 0.203 152 Q C 1.119 177.040 176.000 -0.131 0.000 0.929 152 Q CA 0.406 56.122 55.803 -0.146 0.000 0.948 152 Q CB -0.516 28.078 28.738 -0.240 0.000 1.043 152 Q HN 0.698 nan 8.270 nan 0.000 0.505 153 C N -0.102 119.163 119.300 -0.057 0.000 3.183 153 C HA 0.296 4.756 4.460 0.001 0.000 0.285 153 C C 1.039 176.157 174.990 0.213 0.000 1.313 153 C CA -0.635 58.411 59.018 0.047 0.000 1.711 153 C CB -0.210 27.519 27.740 -0.019 0.000 2.135 153 C HN 0.256 nan 8.230 nan 0.000 0.651 154 V N 0.251 120.271 119.914 0.177 0.000 2.975 154 V HA 0.847 4.967 4.120 0.001 0.000 0.318 154 V C 0.154 176.287 176.094 0.064 0.000 1.077 154 V CA -0.315 62.065 62.300 0.134 0.000 1.000 154 V CB 1.445 33.332 31.823 0.106 0.000 1.066 154 V HN 0.278 nan 8.190 nan 0.000 0.452 155 S N 2.726 118.451 115.700 0.041 0.000 2.671 155 S HA 0.640 5.110 4.470 0.001 0.000 0.272 155 S C -0.106 174.504 174.600 0.017 0.000 1.174 155 S CA -0.917 57.297 58.200 0.025 0.000 1.004 155 S CB 0.701 63.911 63.200 0.018 0.000 1.077 155 S HN 0.826 nan 8.310 nan 0.000 0.553 156 R N 1.712 122.219 120.500 0.011 0.000 2.320 156 R HA 0.485 4.826 4.340 0.001 0.000 0.319 156 R C -2.240 174.063 176.300 0.005 0.000 0.969 156 R CA -1.333 54.771 56.100 0.008 0.000 0.857 156 R CB 0.712 31.016 30.300 0.007 0.000 1.160 156 R HN 0.616 nan 8.270 nan 0.000 0.491 157 P HA 0.373 nan 4.420 nan 0.000 0.278 157 P C -2.744 174.555 177.300 -0.001 0.000 1.266 157 P CA -1.856 61.245 63.100 0.001 0.000 0.807 157 P CB 0.312 32.011 31.700 -0.002 0.000 1.094 158 P HA 0.199 nan 4.420 nan 0.000 0.268 158 P C 0.298 177.587 177.300 -0.019 0.000 1.205 158 P CA 0.276 63.369 63.100 -0.012 0.000 0.771 158 P CB 0.379 32.065 31.700 -0.023 0.000 0.858 159 G N 0.815 109.602 108.800 -0.021 0.000 3.008 159 G HA2 0.705 4.666 3.960 0.001 0.000 0.181 159 G HA3 0.705 4.666 3.960 0.001 0.000 0.181 159 G C -0.779 174.101 174.900 -0.035 0.000 1.309 159 G CA -0.405 44.682 45.100 -0.021 0.000 1.009 159 G HN 0.629 nan 8.290 nan 0.000 0.584 160 S N -2.389 113.294 115.700 -0.029 0.000 2.672 160 S HA 0.731 5.202 4.470 0.001 0.000 0.271 160 S C 0.071 174.652 174.600 -0.031 0.000 1.171 160 S CA 0.048 58.227 58.200 -0.035 0.000 0.817 160 S CB 0.850 64.033 63.200 -0.028 0.000 1.150 160 S HN 1.845 nan 8.310 nan 0.000 0.478 161 A N 0.000 122.798 122.820 -0.037 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 18.971 19.000 -0.048 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486