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_B 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 0.000 176.303 176.300 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 1.079 120.882 119.800 0.004 0.000 2.314 2 Q HA 0.685 5.026 4.340 0.002 0.000 0.259 2 Q C -0.253 175.750 176.000 0.006 0.000 0.951 2 Q CA 0.012 55.819 55.803 0.005 0.000 0.909 2 Q CB 1.756 30.497 28.738 0.005 0.000 1.236 2 Q HN 0.770 nan 8.270 nan 0.000 0.444 3 G N 2.711 111.516 108.800 0.007 0.000 2.507 3 G HA2 0.187 4.148 3.960 0.002 0.000 0.271 3 G HA3 0.187 4.148 3.960 0.002 0.000 0.271 3 G C -0.719 174.186 174.900 0.008 0.000 1.189 3 G CA -0.606 44.499 45.100 0.008 0.000 0.859 3 G HN 0.766 nan 8.290 nan 0.000 0.542 4 D N 0.922 121.327 120.400 0.008 0.000 2.455 4 D HA 0.163 4.804 4.640 0.002 0.000 0.241 4 D C -1.071 175.235 176.300 0.010 0.000 1.138 4 D CA -1.010 52.995 54.000 0.008 0.000 0.877 4 D CB 1.416 42.221 40.800 0.008 0.000 1.187 4 D HN 0.011 nan 8.370 nan 0.000 0.451 5 P HA -0.102 nan 4.420 nan 0.000 0.218 5 P C 0.520 177.828 177.300 0.013 0.000 1.149 5 P CA 0.851 63.958 63.100 0.012 0.000 0.817 5 P CB 0.244 31.950 31.700 0.011 0.000 0.785 6 D N -0.879 119.529 120.400 0.013 0.000 2.162 6 D HA -0.057 4.584 4.640 0.002 0.000 0.203 6 D C 1.991 178.300 176.300 0.015 0.000 0.967 6 D CA 0.877 54.886 54.000 0.014 0.000 0.840 6 D CB -0.157 40.651 40.800 0.013 0.000 0.972 6 D HN -0.023 nan 8.370 nan 0.000 0.482 7 V N 1.494 121.416 119.914 0.013 0.000 2.343 7 V HA -0.203 3.918 4.120 0.002 0.000 0.247 7 V C 2.631 178.733 176.094 0.014 0.000 1.051 7 V CA 1.084 63.391 62.300 0.012 0.000 1.036 7 V CB -0.362 31.467 31.823 0.010 0.000 0.654 7 V HN 0.189 nan 8.190 nan 0.000 0.451 8 L N -0.545 120.687 121.223 0.015 0.000 2.141 8 L HA -0.140 4.201 4.340 0.002 0.000 0.209 8 L C 2.609 179.490 176.870 0.019 0.000 1.094 8 L CA 1.442 56.292 54.840 0.017 0.000 0.763 8 L CB -0.507 41.562 42.059 0.016 0.000 0.908 8 L HN 0.283 nan 8.230 nan 0.000 0.437 9 K N 0.311 120.724 120.400 0.021 0.000 2.057 9 K HA -0.214 4.107 4.320 0.002 0.000 0.206 9 K C 2.155 178.773 176.600 0.030 0.000 1.050 9 K CA 1.323 57.625 56.287 0.025 0.000 0.935 9 K CB -0.070 32.446 32.500 0.026 0.000 0.715 9 K HN 0.104 nan 8.250 nan 0.000 0.439 10 L N 1.557 122.796 121.223 0.027 0.000 2.017 10 L HA -0.143 4.198 4.340 0.002 0.000 0.208 10 L C 1.976 178.863 176.870 0.028 0.000 1.073 10 L CA 1.475 56.333 54.840 0.031 0.000 0.745 10 L CB -0.381 41.693 42.059 0.024 0.000 0.894 10 L HN 0.152 nan 8.230 nan 0.000 0.432 11 L N -0.178 121.056 121.223 0.019 0.000 2.079 11 L HA -0.219 4.122 4.340 0.002 0.000 0.210 11 L C 2.401 179.277 176.870 0.010 0.000 1.081 11 L CA 1.242 56.090 54.840 0.014 0.000 0.752 11 L CB -0.870 41.197 42.059 0.013 0.000 0.896 11 L HN 0.419 nan 8.230 nan 0.000 0.433 12 N N -0.189 118.519 118.700 0.012 0.000 2.188 12 N HA -0.204 4.537 4.740 0.002 0.000 0.184 12 N C 1.805 177.309 175.510 -0.010 0.000 1.018 12 N CA 1.121 54.169 53.050 -0.003 0.000 0.858 12 N CB 0.021 38.511 38.487 0.005 0.000 0.989 12 N HN 0.412 nan 8.380 nan 0.000 0.426 13 E N 0.558 120.776 120.200 0.031 0.000 2.072 13 E HA -0.208 4.143 4.350 0.002 0.000 0.191 13 E C 1.702 178.354 176.600 0.087 0.000 0.985 13 E CA 0.898 57.348 56.400 0.083 0.000 0.801 13 E CB 0.139 29.914 29.700 0.125 0.000 0.750 13 E HN 0.139 nan 8.360 nan 0.000 0.452 14 Q N 0.711 120.547 119.800 0.060 0.000 2.119 14 Q HA -0.148 4.193 4.340 0.002 0.000 0.201 14 Q C 2.076 178.086 176.000 0.016 0.000 0.972 14 Q CA 0.928 56.765 55.803 0.057 0.000 0.847 14 Q CB -0.364 28.395 28.738 0.035 0.000 0.903 14 Q HN 0.303 nan 8.270 nan 0.000 0.433 15 L N -0.127 121.078 121.223 -0.031 0.000 2.012 15 L HA -0.159 4.181 4.340 0.002 0.000 0.210 15 L C 1.982 178.748 176.870 -0.174 0.000 1.073 15 L CA 2.427 57.209 54.840 -0.097 0.000 0.748 15 L CB -1.117 40.870 42.059 -0.120 0.000 0.891 15 L HN 0.229 nan 8.230 nan 0.000 0.431 16 T N -1.424 112.994 114.554 -0.227 0.000 2.720 16 T HA -0.215 4.136 4.350 0.002 0.000 0.268 16 T C 2.091 176.572 174.700 -0.364 0.000 1.037 16 T CA 1.637 63.478 62.100 -0.433 0.000 1.144 16 T CB -0.422 67.994 68.868 -0.755 0.000 0.864 16 T HN 0.484 nan 8.240 nan 0.000 0.444 17 S N 0.447 116.090 115.700 -0.095 0.000 2.368 17 S HA -0.140 4.331 4.470 0.002 0.000 0.225 17 S C 2.083 176.733 174.600 0.083 0.000 1.030 17 S CA 1.038 59.325 58.200 0.143 0.000 0.999 17 S CB -0.265 63.091 63.200 0.259 0.000 0.844 17 S HN 0.424 nan 8.310 nan 0.000 0.459 18 E N 1.268 121.497 120.200 0.049 0.000 2.077 18 E HA -0.096 4.255 4.350 0.002 0.000 0.193 18 E C 2.214 178.822 176.600 0.013 0.000 0.989 18 E CA 0.964 57.407 56.400 0.072 0.000 0.800 18 E CB -0.610 29.139 29.700 0.081 0.000 0.746 18 E HN 0.527 nan 8.360 nan 0.000 0.452 19 L N 0.903 122.073 121.223 -0.087 0.000 2.079 19 L HA -0.168 4.173 4.340 0.002 0.000 0.210 19 L C 2.565 179.397 176.870 -0.064 0.000 1.081 19 L CA 1.378 56.148 54.840 -0.116 0.000 0.752 19 L CB -0.712 41.212 42.059 -0.225 0.000 0.896 19 L HN 0.125 nan 8.230 nan 0.000 0.433 20 T N -0.169 114.350 114.554 -0.057 0.000 2.737 20 T HA -0.123 4.228 4.350 0.002 0.000 0.265 20 T C 2.052 176.762 174.700 0.017 0.000 1.038 20 T CA 1.270 63.364 62.100 -0.011 0.000 1.144 20 T CB -0.229 68.675 68.868 0.059 0.000 0.866 20 T HN 0.436 nan 8.240 nan 0.000 0.434 21 A N 1.135 123.993 122.820 0.063 0.000 1.940 21 A HA -0.064 4.257 4.320 0.002 0.000 0.219 21 A C 2.265 179.961 177.584 0.186 0.000 1.176 21 A CA 1.254 53.355 52.037 0.107 0.000 0.631 21 A CB -0.874 18.270 19.000 0.241 0.000 0.814 21 A HN 0.533 nan 8.150 nan 0.000 0.446 22 I N -0.039 120.610 120.570 0.131 0.000 2.127 22 I HA -0.316 3.855 4.170 0.002 0.000 0.241 22 I C 2.219 178.405 176.117 0.116 0.000 1.075 22 I CA 1.703 63.077 61.300 0.123 0.000 1.334 22 I CB -0.542 37.489 38.000 0.051 0.000 1.040 22 I HN 0.312 nan 8.210 nan 0.000 0.405 23 N N 0.439 119.166 118.700 0.044 0.000 2.120 23 N HA -0.227 4.514 4.740 0.002 0.000 0.188 23 N C 1.760 177.261 175.510 -0.015 0.000 1.024 23 N CA 1.095 54.162 53.050 0.028 0.000 0.852 23 N CB -0.412 38.068 38.487 -0.011 0.000 1.003 23 N HN 0.394 nan 8.380 nan 0.000 0.424 24 Q N -0.803 118.936 119.800 -0.101 0.000 2.050 24 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 24 Q C 1.412 177.188 176.000 -0.375 0.000 0.980 24 Q CA 1.360 56.971 55.803 -0.320 0.000 0.840 24 Q CB -0.091 28.435 28.738 -0.354 0.000 0.898 24 Q HN 0.396 nan 8.270 nan 0.000 0.424 25 Y N -0.955 119.275 120.300 -0.117 0.000 2.242 25 Y HA -0.185 4.366 4.550 0.002 0.000 0.291 25 Y C 1.863 177.722 175.900 -0.068 0.000 1.137 25 Y CA 1.124 59.190 58.100 -0.057 0.000 1.181 25 Y CB -0.406 38.031 38.460 -0.038 0.000 0.989 25 Y HN 0.218 nan 8.280 nan 0.000 0.527 26 F N -0.481 119.476 119.950 0.011 0.000 2.113 26 F HA -0.203 4.325 4.527 0.001 0.000 0.297 26 F C 2.196 177.955 175.800 -0.068 0.000 1.103 26 F CA 1.094 59.051 58.000 -0.071 0.000 1.248 26 F CB -0.565 38.387 39.000 -0.079 0.000 0.999 26 F HN 0.039 nan 8.300 nan 0.000 0.475 27 L N 0.278 121.522 121.223 0.035 0.000 2.017 27 L HA -0.222 4.119 4.340 0.002 0.000 0.208 27 L C 2.354 179.170 176.870 -0.090 0.000 1.073 27 L CA 2.096 56.907 54.840 -0.049 0.000 0.745 27 L CB -1.334 40.694 42.059 -0.052 0.000 0.894 27 L HN 0.266 nan 8.230 nan 0.000 0.432 28 H N -1.313 117.692 119.070 -0.108 0.000 2.353 28 H HA -0.172 4.385 4.556 0.001 0.000 0.298 28 H C 2.429 177.642 175.328 -0.191 0.000 1.103 28 H CA 1.418 57.384 56.048 -0.137 0.000 1.293 28 H CB -0.015 29.709 29.762 -0.063 0.000 1.372 28 H HN 0.577 nan 8.280 nan 0.000 0.501 29 S N 0.734 116.386 115.700 -0.080 0.000 2.368 29 S HA -0.148 4.323 4.470 0.002 0.000 0.225 29 S C 1.997 176.428 174.600 -0.282 0.000 1.030 29 S CA 0.932 59.018 58.200 -0.190 0.000 0.999 29 S CB 0.016 63.039 63.200 -0.296 0.000 0.844 29 S HN 0.177 nan 8.310 nan 0.000 0.459 30 K N 1.191 121.359 120.400 -0.387 0.000 2.097 30 K HA 0.125 4.445 4.320 0.002 0.000 0.206 30 K C 2.163 178.573 176.600 -0.315 0.000 1.049 30 K CA 1.437 57.522 56.287 -0.337 0.000 0.933 30 K CB -0.705 31.614 32.500 -0.302 0.000 0.717 30 K HN 0.533 nan 8.250 nan 0.000 0.442 31 M N 0.349 119.724 119.600 -0.376 0.000 2.132 31 M HA -0.167 4.314 4.480 0.002 0.000 0.263 31 M C 2.226 178.022 176.300 -0.840 0.000 1.065 31 M CA 1.532 56.426 55.300 -0.678 0.000 1.122 31 M CB -0.240 31.915 32.600 -0.742 0.000 1.365 31 M HN 0.105 nan 8.290 nan 0.000 0.411 32 Q N 0.154 119.699 119.800 -0.426 0.000 2.124 32 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 32 Q C 1.610 177.613 176.000 0.005 0.000 0.977 32 Q CA 1.538 57.312 55.803 -0.047 0.000 0.850 32 Q CB -0.085 28.700 28.738 0.078 0.000 0.901 32 Q HN 0.386 nan 8.270 nan 0.000 0.429 33 D N 0.153 120.490 120.400 -0.104 0.000 2.097 33 D HA -0.132 4.509 4.640 0.002 0.000 0.195 33 D C 1.482 177.721 176.300 -0.102 0.000 0.989 33 D CA 0.889 54.841 54.000 -0.081 0.000 0.827 33 D CB -0.159 40.574 40.800 -0.112 0.000 0.966 33 D HN 0.154 nan 8.370 nan 0.000 0.456 34 N N -0.524 118.063 118.700 -0.188 0.000 2.364 34 N HA -0.131 4.610 4.740 0.002 0.000 0.183 34 N C 1.025 176.497 175.510 -0.063 0.000 1.022 34 N CA 0.542 53.495 53.050 -0.162 0.000 0.883 34 N CB -0.009 38.335 38.487 -0.239 0.000 0.965 34 N HN 0.354 nan 8.380 nan 0.000 0.438 35 W N 0.055 121.282 121.300 -0.121 0.000 3.139 35 W HA 0.231 4.892 4.660 0.001 0.000 0.260 35 W C 1.566 177.768 176.519 -0.527 0.000 1.312 35 W CA 0.750 57.941 57.345 -0.257 0.000 1.606 35 W CB -0.510 28.849 29.460 -0.168 0.000 1.118 35 W HN 0.145 nan 8.180 nan 0.000 0.675 36 G N -0.537 108.158 108.800 -0.175 0.000 2.176 36 G HA2 -0.287 3.674 3.960 0.002 0.000 0.232 36 G HA3 -0.287 3.674 3.960 0.002 0.000 0.232 36 G C 0.061 174.821 174.900 -0.234 0.000 0.986 36 G CA -0.304 44.647 45.100 -0.249 0.000 0.643 36 G HN 0.057 nan 8.290 nan 0.000 0.522 37 F N 3.017 123.050 119.950 0.138 0.000 2.666 37 F HA 0.335 4.863 4.527 0.002 0.000 0.362 37 F C 2.142 177.982 175.800 0.068 0.000 1.190 37 F CA 0.391 58.458 58.000 0.111 0.000 1.328 37 F CB -0.354 38.746 39.000 0.166 0.000 1.682 37 F HN 0.182 nan 8.300 nan 0.000 0.623 38 T N -3.346 111.300 114.554 0.153 0.000 2.904 38 T HA -0.122 4.229 4.350 0.002 0.000 0.267 38 T C 1.675 176.430 174.700 0.092 0.000 1.059 38 T CA 0.978 63.128 62.100 0.085 0.000 1.137 38 T CB 0.028 68.919 68.868 0.038 0.000 0.879 38 T HN 0.252 nan 8.240 nan 0.000 0.467 39 E N 1.252 121.519 120.200 0.112 0.000 2.072 39 E HA 0.003 4.354 4.350 0.002 0.000 0.191 39 E C 2.196 178.868 176.600 0.121 0.000 0.985 39 E CA 0.619 57.076 56.400 0.095 0.000 0.801 39 E CB -0.620 29.125 29.700 0.075 0.000 0.750 39 E HN 0.395 nan 8.360 nan 0.000 0.452 40 L N 1.314 122.632 121.223 0.158 0.000 2.079 40 L HA -0.095 4.246 4.340 0.002 0.000 0.210 40 L C 2.230 179.208 176.870 0.180 0.000 1.081 40 L CA 1.929 56.886 54.840 0.196 0.000 0.752 40 L CB -0.760 41.431 42.059 0.220 0.000 0.896 40 L HN 0.056 nan 8.230 nan 0.000 0.433 41 A N -1.096 121.800 122.820 0.127 0.000 1.972 41 A HA -0.236 4.085 4.320 0.002 0.000 0.219 41 A C 2.211 179.797 177.584 0.003 0.000 1.169 41 A CA 1.745 53.808 52.037 0.044 0.000 0.635 41 A CB -0.582 18.417 19.000 -0.000 0.000 0.810 41 A HN 0.585 nan 8.150 nan 0.000 0.446 42 E N -1.468 118.751 120.200 0.033 0.000 2.077 42 E HA -0.210 4.141 4.350 0.002 0.000 0.193 42 E C 2.049 178.642 176.600 -0.011 0.000 0.989 42 E CA 1.087 57.491 56.400 0.007 0.000 0.800 42 E CB -0.234 29.488 29.700 0.037 0.000 0.746 42 E HN 0.793 nan 8.360 nan 0.000 0.452 43 H N -0.062 118.982 119.070 -0.042 0.000 2.326 43 H HA -0.054 4.502 4.556 0.001 0.000 0.301 43 H C 1.815 177.055 175.328 -0.147 0.000 1.081 43 H CA 1.801 57.791 56.048 -0.097 0.000 1.334 43 H CB 0.243 29.966 29.762 -0.066 0.000 1.385 43 H HN 0.123 nan 8.280 nan 0.000 0.504 44 T N 1.013 115.595 114.554 0.048 0.000 2.788 44 T HA -0.130 4.221 4.350 0.002 0.000 0.268 44 T C 2.103 176.674 174.700 -0.214 0.000 1.044 44 T CA 1.250 63.348 62.100 -0.003 0.000 1.139 44 T CB -0.081 68.870 68.868 0.138 0.000 0.867 44 T HN 0.359 nan 8.240 nan 0.000 0.454 45 R N 1.226 121.570 120.500 -0.260 0.000 2.081 45 R HA -0.022 4.319 4.340 0.002 0.000 0.235 45 R C 2.632 178.595 176.300 -0.561 0.000 1.131 45 R CA 1.401 57.238 56.100 -0.439 0.000 0.960 45 R CB -0.519 29.540 30.300 -0.402 0.000 0.856 45 R HN 0.366 nan 8.270 nan 0.000 0.436 46 A N 1.661 124.249 122.820 -0.387 0.000 1.908 46 A HA -0.186 4.135 4.320 0.002 0.000 0.218 46 A C 1.924 179.265 177.584 -0.406 0.000 1.181 46 A CA 1.691 53.548 52.037 -0.299 0.000 0.627 46 A CB -0.447 18.378 19.000 -0.292 0.000 0.818 46 A HN 0.457 nan 8.150 nan 0.000 0.445 47 E N -0.102 119.731 120.200 -0.611 0.000 2.085 47 E HA -0.174 4.177 4.350 0.002 0.000 0.194 47 E C 2.244 178.438 176.600 -0.677 0.000 0.994 47 E CA 1.252 57.141 56.400 -0.852 0.000 0.801 47 E CB -0.767 28.128 29.700 -1.341 0.000 0.743 47 E HN 0.549 nan 8.360 nan 0.000 0.453 48 S N 0.095 115.487 115.700 -0.513 0.000 2.365 48 S HA -0.160 4.311 4.470 0.002 0.000 0.225 48 S C 1.736 176.272 174.600 -0.106 0.000 1.039 48 S CA 1.080 59.139 58.200 -0.235 0.000 1.033 48 S CB -0.223 62.850 63.200 -0.212 0.000 0.887 48 S HN 0.131 nan 8.310 nan 0.000 0.447 49 F N 1.743 121.643 119.950 -0.083 0.000 2.234 49 F HA 0.075 4.602 4.527 0.001 0.000 0.299 49 F C 2.420 178.144 175.800 -0.128 0.000 1.087 49 F CA 0.661 58.616 58.000 -0.075 0.000 1.340 49 F CB -1.003 37.961 39.000 -0.059 0.000 1.031 49 F HN 0.333 nan 8.300 nan 0.000 0.500 50 E N -0.001 120.180 120.200 -0.031 0.000 2.077 50 E HA -0.179 4.172 4.350 0.002 0.000 0.193 50 E C 2.090 178.491 176.600 -0.331 0.000 0.989 50 E CA 1.210 57.504 56.400 -0.178 0.000 0.800 50 E CB -0.089 29.514 29.700 -0.162 0.000 0.746 50 E HN 0.359 nan 8.360 nan 0.000 0.452 51 E N 0.332 120.420 120.200 -0.185 0.000 2.106 51 E HA -0.146 4.205 4.350 0.002 0.000 0.192 51 E C 2.073 178.673 176.600 -0.000 0.000 0.984 51 E CA 0.782 57.130 56.400 -0.086 0.000 0.806 51 E CB -0.189 29.557 29.700 0.076 0.000 0.750 51 E HN 0.371 nan 8.360 nan 0.000 0.458 52 M N 0.323 119.948 119.600 0.041 0.000 2.082 52 M HA -0.201 4.280 4.480 0.002 0.000 0.258 52 M C 2.390 178.725 176.300 0.057 0.000 1.069 52 M CA 1.643 56.986 55.300 0.072 0.000 1.102 52 M CB -0.285 32.392 32.600 0.129 0.000 1.336 52 M HN -0.035 nan 8.290 nan 0.000 0.404 53 R N -1.009 119.505 120.500 0.025 0.000 2.092 53 R HA -0.114 4.227 4.340 0.002 0.000 0.231 53 R C 1.949 178.341 176.300 0.154 0.000 1.119 53 R CA 1.388 57.521 56.100 0.055 0.000 0.970 53 R CB -0.468 29.853 30.300 0.035 0.000 0.864 53 R HN 0.596 nan 8.270 nan 0.000 0.440 54 H N -0.628 118.473 119.070 0.051 0.000 2.353 54 H HA -0.060 4.498 4.556 0.002 0.000 0.300 54 H C 2.141 177.487 175.328 0.030 0.000 1.090 54 H CA 0.679 56.752 56.048 0.041 0.000 1.327 54 H CB 0.051 29.843 29.762 0.050 0.000 1.383 54 H HN 0.303 nan 8.280 nan 0.000 0.508 55 A N 1.107 124.020 122.820 0.155 0.000 1.902 55 A HA -0.239 4.082 4.320 0.002 0.000 0.217 55 A C 2.187 179.826 177.584 0.091 0.000 1.181 55 A CA 1.835 53.912 52.037 0.065 0.000 0.623 55 A CB -0.463 18.539 19.000 0.004 0.000 0.818 55 A HN 0.528 nan 8.150 nan 0.000 0.443 56 E N -0.809 119.456 120.200 0.108 0.000 2.031 56 E HA -0.172 4.179 4.350 0.002 0.000 0.193 56 E C 2.042 178.694 176.600 0.087 0.000 0.994 56 E CA 1.785 58.248 56.400 0.105 0.000 0.800 56 E CB -0.261 29.486 29.700 0.078 0.000 0.752 56 E HN 0.511 nan 8.360 nan 0.000 0.447 57 T N 1.126 115.731 114.554 0.085 0.000 2.665 57 T HA -0.196 4.155 4.350 0.002 0.000 0.268 57 T C 1.856 176.585 174.700 0.049 0.000 1.035 57 T CA 1.707 63.845 62.100 0.063 0.000 1.151 57 T CB -0.261 68.647 68.868 0.066 0.000 0.862 57 T HN 0.206 nan 8.240 nan 0.000 0.438 58 I N 0.870 121.470 120.570 0.051 0.000 2.315 58 I HA -0.156 4.015 4.170 0.002 0.000 0.248 58 I C 2.679 178.827 176.117 0.053 0.000 1.117 58 I CA 1.043 62.365 61.300 0.036 0.000 1.404 58 I CB -0.636 37.377 38.000 0.021 0.000 1.071 58 I HN 0.254 nan 8.210 nan 0.000 0.419 59 T N 0.134 114.740 114.554 0.087 0.000 2.684 59 T HA -0.193 4.158 4.350 0.002 0.000 0.267 59 T C 1.534 176.281 174.700 0.079 0.000 1.036 59 T CA 1.633 63.810 62.100 0.129 0.000 1.148 59 T CB -0.338 68.661 68.868 0.218 0.000 0.863 59 T HN 0.296 nan 8.240 nan 0.000 0.436 60 D N 0.610 121.046 120.400 0.060 0.000 2.106 60 D HA -0.098 4.543 4.640 0.002 0.000 0.191 60 D C 2.344 178.662 176.300 0.029 0.000 0.997 60 D CA 1.148 55.170 54.000 0.037 0.000 0.834 60 D CB -0.297 40.521 40.800 0.030 0.000 0.956 60 D HN 0.169 nan 8.370 nan 0.000 0.448 61 R N 0.628 121.145 120.500 0.028 0.000 2.081 61 R HA -0.034 4.307 4.340 0.002 0.000 0.235 61 R C 2.387 178.700 176.300 0.022 0.000 1.131 61 R CA 0.840 56.952 56.100 0.020 0.000 0.960 61 R CB -0.639 29.670 30.300 0.015 0.000 0.856 61 R HN 0.189 nan 8.270 nan 0.000 0.436 62 I N 0.219 120.808 120.570 0.030 0.000 2.194 62 I HA -0.335 3.836 4.170 0.002 0.000 0.246 62 I C 2.030 178.163 176.117 0.027 0.000 1.093 62 I CA 1.421 62.739 61.300 0.031 0.000 1.355 62 I CB -0.293 37.733 38.000 0.045 0.000 1.046 62 I HN 0.193 nan 8.210 nan 0.000 0.413 63 L N -0.103 121.137 121.223 0.028 0.000 2.072 63 L HA -0.184 4.157 4.340 0.002 0.000 0.205 63 L C 2.537 179.414 176.870 0.012 0.000 1.079 63 L CA 0.999 55.850 54.840 0.018 0.000 0.752 63 L CB -0.442 41.625 42.059 0.013 0.000 0.906 63 L HN 0.294 nan 8.230 nan 0.000 0.436 64 L N -0.117 121.113 121.223 0.012 0.000 2.127 64 L HA -0.204 4.137 4.340 0.002 0.000 0.211 64 L C 1.945 178.820 176.870 0.008 0.000 1.089 64 L CA 1.278 56.123 54.840 0.008 0.000 0.757 64 L CB 0.015 42.079 42.059 0.009 0.000 0.899 64 L HN 0.267 nan 8.230 nan 0.000 0.434 65 L N -0.375 120.855 121.223 0.010 0.000 2.627 65 L HA 0.034 4.375 4.340 0.002 0.000 0.232 65 L C 0.122 176.998 176.870 0.010 0.000 1.150 65 L CA -0.121 54.725 54.840 0.010 0.000 0.917 65 L CB -0.376 41.690 42.059 0.011 0.000 1.104 65 L HN 0.254 nan 8.230 nan 0.000 0.445 66 D N 0.031 120.436 120.400 0.009 0.000 2.911 66 D HA -0.151 4.490 4.640 0.002 0.000 0.227 66 D C 0.783 177.089 176.300 0.010 0.000 1.164 66 D CA 1.148 55.153 54.000 0.008 0.000 0.782 66 D CB -1.097 39.707 40.800 0.006 0.000 1.094 66 D HN 0.498 nan 8.370 nan 0.000 0.425 67 G N -0.810 107.999 108.800 0.015 0.000 2.543 67 G HA2 0.635 4.596 3.960 0.002 0.000 0.290 67 G HA3 0.635 4.596 3.960 0.002 0.000 0.290 67 G C -0.133 174.781 174.900 0.022 0.000 1.310 67 G CA -0.814 44.297 45.100 0.018 0.000 1.025 67 G HN 0.164 nan 8.290 nan 0.000 0.502 68 L N 1.100 122.339 121.223 0.027 0.000 2.318 68 L HA 0.318 4.659 4.340 0.002 0.000 0.277 68 L C -2.312 174.592 176.870 0.055 0.000 1.008 68 L CA -1.621 53.239 54.840 0.033 0.000 0.846 68 L CB 2.104 44.178 42.059 0.025 0.000 1.220 68 L HN 0.235 nan 8.230 nan 0.000 0.423 69 P HA 0.009 nan 4.420 nan 0.000 0.267 69 P C -0.634 176.780 177.300 0.190 0.000 1.205 69 P CA -0.162 63.031 63.100 0.155 0.000 0.765 69 P CB 0.445 32.303 31.700 0.264 0.000 0.828 70 N N 2.546 121.310 118.700 0.107 0.000 2.469 70 N HA 0.069 4.810 4.740 0.002 0.000 0.239 70 N C -0.514 175.022 175.510 0.044 0.000 1.053 70 N CA -0.066 53.023 53.050 0.065 0.000 0.937 70 N CB -0.158 38.320 38.487 -0.014 0.000 1.163 70 N HN 0.291 nan 8.380 nan 0.000 0.509 71 Y N 1.311 121.587 120.300 -0.040 0.000 2.468 71 Y HA 0.128 4.679 4.550 0.001 0.000 0.268 71 Y C 1.778 177.649 175.900 -0.048 0.000 1.177 71 Y CA -0.023 58.050 58.100 -0.044 0.000 1.265 71 Y CB 0.501 38.941 38.460 -0.033 0.000 1.103 71 Y HN 0.544 nan 8.280 nan 0.000 0.522 72 Q N 0.598 120.431 119.800 0.054 0.000 2.297 72 Q HA 0.083 4.424 4.340 0.002 0.000 0.203 72 Q C 0.690 176.670 176.000 -0.033 0.000 0.931 72 Q CA 0.512 56.326 55.803 0.018 0.000 0.885 72 Q CB 0.394 29.144 28.738 0.020 0.000 0.991 72 Q HN 0.142 nan 8.270 nan 0.000 0.498 73 R N 0.535 120.987 120.500 -0.079 0.000 2.297 73 R HA 0.447 4.788 4.340 0.002 0.000 0.308 73 R C -1.091 175.082 176.300 -0.212 0.000 1.029 73 R CA -0.216 55.809 56.100 -0.124 0.000 0.929 73 R CB 0.371 30.584 30.300 -0.144 0.000 1.046 73 R HN 0.203 nan 8.270 nan 0.000 0.461 74 L N 4.189 125.310 121.223 -0.169 0.000 2.333 74 L HA 0.500 4.841 4.340 0.002 0.000 0.269 74 L C -0.528 176.272 176.870 -0.117 0.000 1.010 74 L CA -0.963 53.760 54.840 -0.195 0.000 0.818 74 L CB 1.290 43.301 42.059 -0.079 0.000 1.306 74 L HN 0.471 nan 8.230 nan 0.000 0.430 75 F N -0.314 119.629 119.950 -0.012 0.000 2.352 75 F HA 0.244 4.772 4.527 0.002 0.000 0.304 75 F C 1.027 176.821 175.800 -0.009 0.000 1.215 75 F CA -0.803 57.193 58.000 -0.007 0.000 1.121 75 F CB 0.490 39.488 39.000 -0.003 0.000 1.329 75 F HN 0.275 nan 8.300 nan 0.000 0.528 76 S N 1.429 117.258 115.700 0.215 0.000 2.498 76 S HA 0.260 4.731 4.470 0.002 0.000 0.281 76 S C -0.085 174.561 174.600 0.075 0.000 1.265 76 S CA -0.482 57.780 58.200 0.103 0.000 1.071 76 S CB -0.332 62.907 63.200 0.064 0.000 0.894 76 S HN 0.284 nan 8.310 nan 0.000 0.491 77 L N 4.874 126.122 121.223 0.042 0.000 2.416 77 L HA 0.267 4.608 4.340 0.002 0.000 0.272 77 L C 0.764 177.641 176.870 0.012 0.000 1.161 77 L CA 0.012 54.856 54.840 0.005 0.000 0.845 77 L CB 0.261 42.306 42.059 -0.023 0.000 1.119 77 L HN 0.511 nan 8.230 nan 0.000 0.464 78 R N 3.263 123.768 120.500 0.008 0.000 2.246 78 R HA 0.459 4.800 4.340 0.002 0.000 0.332 78 R C -1.249 175.111 176.300 0.100 0.000 0.974 78 R CA -0.733 55.397 56.100 0.050 0.000 0.837 78 R CB 1.000 31.336 30.300 0.060 0.000 1.145 78 R HN 0.259 nan 8.270 nan 0.000 0.467 79 V N 3.003 122.990 119.914 0.121 0.000 2.334 79 V HA 0.312 4.433 4.120 0.002 0.000 0.267 79 V C 0.882 177.121 176.094 0.243 0.000 1.040 79 V CA -0.584 61.856 62.300 0.233 0.000 0.866 79 V CB 1.193 33.083 31.823 0.112 0.000 1.019 79 V HN 0.929 nan 8.190 nan 0.000 0.468 80 G N 3.234 112.199 108.800 0.275 0.000 2.503 80 G HA2 0.334 4.295 3.960 0.002 0.000 0.257 80 G HA3 0.334 4.295 3.960 0.002 0.000 0.257 80 G C 0.354 175.333 174.900 0.133 0.000 1.214 80 G CA -0.319 44.823 45.100 0.070 0.000 0.839 80 G HN 0.670 nan 8.290 nan 0.000 0.559 81 Q N -0.696 119.180 119.800 0.127 0.000 2.319 81 Q HA 0.081 4.422 4.340 0.002 0.000 0.202 81 Q C 0.867 176.936 176.000 0.115 0.000 0.896 81 Q CA 0.526 56.449 55.803 0.199 0.000 0.942 81 Q CB 0.654 29.454 28.738 0.105 0.000 1.083 81 Q HN 0.697 nan 8.270 nan 0.000 0.510 82 T N -4.315 110.255 114.554 0.025 0.000 2.864 82 T HA 0.406 4.757 4.350 0.002 0.000 0.299 82 T C 0.963 175.598 174.700 -0.108 0.000 1.166 82 T CA -0.780 61.219 62.100 -0.167 0.000 1.007 82 T CB 0.909 69.675 68.868 -0.170 0.000 1.219 82 T HN -0.069 nan 8.240 nan 0.000 0.506 83 L N 0.536 121.652 121.223 -0.179 0.000 1.990 83 L HA -0.126 4.215 4.340 0.002 0.000 0.213 83 L C 3.112 179.785 176.870 -0.328 0.000 1.072 83 L CA 2.172 56.840 54.840 -0.288 0.000 0.755 83 L CB -0.619 41.265 42.059 -0.292 0.000 0.889 83 L HN 0.825 nan 8.230 nan 0.000 0.432 84 R N 0.622 121.034 120.500 -0.147 0.000 2.096 84 R HA -0.226 4.115 4.340 0.002 0.000 0.240 84 R C 2.071 178.349 176.300 -0.038 0.000 1.139 84 R CA 2.020 58.100 56.100 -0.033 0.000 0.952 84 R CB -0.210 30.060 30.300 -0.051 0.000 0.854 84 R HN 0.402 nan 8.270 nan 0.000 0.436 85 E N -0.003 120.151 120.200 -0.077 0.000 2.110 85 E HA -0.211 4.140 4.350 0.002 0.000 0.193 85 E C 2.237 178.773 176.600 -0.105 0.000 0.988 85 E CA 1.398 57.765 56.400 -0.055 0.000 0.804 85 E CB 0.063 29.743 29.700 -0.033 0.000 0.745 85 E HN 0.519 nan 8.360 nan 0.000 0.458 86 Q N -0.371 119.268 119.800 -0.268 0.000 2.050 86 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 86 Q C 1.926 177.778 176.000 -0.247 0.000 0.980 86 Q CA 1.252 56.737 55.803 -0.529 0.000 0.840 86 Q CB -0.122 28.116 28.738 -0.833 0.000 0.898 86 Q HN 0.251 nan 8.270 nan 0.000 0.424 87 F N 1.203 121.111 119.950 -0.069 0.000 2.126 87 F HA -0.177 4.351 4.527 0.001 0.000 0.299 87 F C 2.112 177.917 175.800 0.007 0.000 1.096 87 F CA 1.271 59.262 58.000 -0.015 0.000 1.255 87 F CB -0.476 38.476 39.000 -0.080 0.000 0.997 87 F HN 0.104 nan 8.300 nan 0.000 0.479 88 E N -0.156 120.144 120.200 0.167 0.000 2.072 88 E HA -0.152 4.199 4.350 0.002 0.000 0.191 88 E C 2.411 179.076 176.600 0.108 0.000 0.985 88 E CA 1.000 57.470 56.400 0.117 0.000 0.801 88 E CB -0.314 29.427 29.700 0.067 0.000 0.750 88 E HN 0.323 nan 8.360 nan 0.000 0.452 89 A N 1.578 124.451 122.820 0.088 0.000 1.877 89 A HA -0.227 4.094 4.320 0.002 0.000 0.216 89 A C 1.655 179.290 177.584 0.086 0.000 1.186 89 A CA 1.881 53.979 52.037 0.102 0.000 0.620 89 A CB -0.363 18.738 19.000 0.168 0.000 0.822 89 A HN 0.134 nan 8.150 nan 0.000 0.443 90 D N -0.537 119.917 120.400 0.089 0.000 2.194 90 D HA -0.071 4.570 4.640 0.002 0.000 0.204 90 D C 1.795 178.158 176.300 0.104 0.000 0.964 90 D CA 0.800 54.791 54.000 -0.014 0.000 0.846 90 D CB -0.395 40.330 40.800 -0.126 0.000 0.962 90 D HN 0.319 nan 8.370 nan 0.000 0.490 91 L N 1.391 122.717 121.223 0.171 0.000 2.083 91 L HA -0.085 4.256 4.340 0.002 0.000 0.209 91 L C 2.173 179.178 176.870 0.225 0.000 1.083 91 L CA 1.418 56.370 54.840 0.186 0.000 0.752 91 L CB -0.772 41.418 42.059 0.218 0.000 0.899 91 L HN -0.039 nan 8.230 nan 0.000 0.433 92 A N -0.039 122.891 122.820 0.183 0.000 1.933 92 A HA -0.176 4.145 4.320 0.002 0.000 0.218 92 A C 2.198 179.869 177.584 0.145 0.000 1.175 92 A CA 1.898 54.038 52.037 0.171 0.000 0.628 92 A CB -0.948 18.111 19.000 0.099 0.000 0.814 92 A HN 0.655 nan 8.150 nan 0.000 0.444 93 I N -3.727 116.903 120.570 0.100 0.000 2.716 93 I HA -0.033 4.138 4.170 0.002 0.000 0.259 93 I C 1.552 177.737 176.117 0.114 0.000 1.172 93 I CA 1.228 62.583 61.300 0.093 0.000 1.478 93 I CB -0.502 37.542 38.000 0.073 0.000 1.104 93 I HN 0.082 nan 8.210 nan 0.000 0.439 94 E N 1.305 121.570 120.200 0.107 0.000 2.106 94 E HA -0.176 4.175 4.350 0.002 0.000 0.192 94 E C 2.031 178.618 176.600 -0.020 0.000 0.984 94 E CA 1.361 57.798 56.400 0.062 0.000 0.806 94 E CB -0.481 29.246 29.700 0.045 0.000 0.750 94 E HN 0.618 nan 8.360 nan 0.000 0.458 95 Y N 1.642 121.990 120.300 0.081 0.000 2.242 95 Y HA -0.126 4.425 4.550 0.002 0.000 0.291 95 Y C 2.292 178.214 175.900 0.037 0.000 1.137 95 Y CA 1.215 59.346 58.100 0.052 0.000 1.181 95 Y CB -0.144 38.338 38.460 0.036 0.000 0.989 95 Y HN 0.116 nan 8.280 nan 0.000 0.527 96 E N -0.661 119.642 120.200 0.173 0.000 2.110 96 E HA -0.164 4.187 4.350 0.002 0.000 0.193 96 E C 2.250 178.901 176.600 0.085 0.000 0.988 96 E CA 1.341 57.797 56.400 0.092 0.000 0.804 96 E CB -0.215 29.505 29.700 0.033 0.000 0.745 96 E HN 0.202 nan 8.360 nan 0.000 0.458 97 V N 1.070 121.041 119.914 0.095 0.000 2.255 97 V HA -0.288 3.833 4.120 0.002 0.000 0.247 97 V C 2.234 178.366 176.094 0.062 0.000 1.051 97 V CA 1.483 63.832 62.300 0.083 0.000 1.018 97 V CB -0.448 31.427 31.823 0.087 0.000 0.641 97 V HN 0.215 nan 8.190 nan 0.000 0.445 98 L N 0.038 121.298 121.223 0.062 0.000 2.013 98 L HA -0.235 4.106 4.340 0.002 0.000 0.212 98 L C 2.499 179.413 176.870 0.072 0.000 1.073 98 L CA 2.037 56.916 54.840 0.065 0.000 0.753 98 L CB -0.932 41.184 42.059 0.095 0.000 0.890 98 L HN 0.413 nan 8.230 nan 0.000 0.432 99 E N -1.322 118.931 120.200 0.088 0.000 2.204 99 E HA -0.254 4.097 4.350 0.002 0.000 0.195 99 E C 2.284 178.909 176.600 0.043 0.000 0.990 99 E CA 1.046 57.483 56.400 0.062 0.000 0.821 99 E CB -0.126 29.607 29.700 0.055 0.000 0.750 99 E HN 0.389 nan 8.360 nan 0.000 0.477 100 R N 0.730 121.257 120.500 0.045 0.000 2.057 100 R HA -0.003 4.338 4.340 0.002 0.000 0.224 100 R C 2.182 178.502 176.300 0.033 0.000 1.136 100 R CA 0.660 56.783 56.100 0.040 0.000 0.968 100 R CB -0.001 30.331 30.300 0.053 0.000 0.863 100 R HN 0.122 nan 8.270 nan 0.000 0.433 101 L N 0.649 121.891 121.223 0.032 0.000 2.240 101 L HA -0.025 4.316 4.340 0.002 0.000 0.211 101 L C 2.367 179.247 176.870 0.015 0.000 1.106 101 L CA 0.927 55.778 54.840 0.019 0.000 0.793 101 L CB -0.287 41.777 42.059 0.008 0.000 0.927 101 L HN 0.206 nan 8.230 nan 0.000 0.446 102 K N 0.467 120.880 120.400 0.022 0.000 1.991 102 K HA -0.160 4.160 4.320 0.002 0.000 0.212 102 K C -0.346 176.264 176.600 0.016 0.000 1.049 102 K CA 1.751 58.050 56.287 0.020 0.000 0.932 102 K CB -1.028 31.488 32.500 0.028 0.000 0.717 102 K HN 0.278 nan 8.250 nan 0.000 0.441 103 P HA -0.055 nan 4.420 nan 0.000 0.225 103 P C 1.350 178.658 177.300 0.013 0.000 1.156 103 P CA 1.318 64.427 63.100 0.014 0.000 0.787 103 P CB -0.093 31.616 31.700 0.015 0.000 0.802 104 G N 0.881 109.690 108.800 0.015 0.000 2.446 104 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 104 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 104 G C 1.614 176.519 174.900 0.008 0.000 1.168 104 G CA 0.627 45.735 45.100 0.013 0.000 0.771 104 G HN 0.229 nan 8.290 nan 0.000 0.551 105 I N 0.295 120.868 120.570 0.005 0.000 2.127 105 I HA -0.181 3.990 4.170 0.002 0.000 0.241 105 I C 2.831 178.950 176.117 0.003 0.000 1.075 105 I CA 0.695 61.996 61.300 0.001 0.000 1.334 105 I CB -0.238 37.761 38.000 -0.001 0.000 1.040 105 I HN 0.041 nan 8.210 nan 0.000 0.405 106 V N 0.686 120.603 119.914 0.005 0.000 2.392 106 V HA -0.299 3.822 4.120 0.002 0.000 0.249 106 V C 2.344 178.441 176.094 0.006 0.000 1.059 106 V CA 1.922 64.225 62.300 0.005 0.000 1.051 106 V CB -0.583 31.244 31.823 0.007 0.000 0.658 106 V HN 0.417 nan 8.190 nan 0.000 0.455 107 L N -0.531 120.696 121.223 0.007 0.000 2.046 107 L HA -0.191 4.150 4.340 0.002 0.000 0.208 107 L C 2.487 179.361 176.870 0.006 0.000 1.077 107 L CA 2.111 56.955 54.840 0.008 0.000 0.747 107 L CB -0.448 41.617 42.059 0.010 0.000 0.896 107 L HN 0.356 nan 8.230 nan 0.000 0.432 108 C N -0.040 119.263 119.300 0.006 0.000 2.413 108 C HA -0.160 4.301 4.460 0.002 0.000 0.276 108 C C 2.772 177.764 174.990 0.003 0.000 1.236 108 C CA 1.118 60.139 59.018 0.004 0.000 1.735 108 C CB -1.249 26.492 27.740 0.002 0.000 2.031 108 C HN 0.512 nan 8.230 nan 0.000 0.474 109 R N 0.851 121.353 120.500 0.003 0.000 2.115 109 R HA -0.085 4.256 4.340 0.002 0.000 0.230 109 R C 2.099 178.400 176.300 0.003 0.000 1.111 109 R CA 1.110 57.212 56.100 0.002 0.000 0.976 109 R CB -0.325 29.977 30.300 0.002 0.000 0.870 109 R HN 0.702 nan 8.270 nan 0.000 0.445 110 E N 0.852 121.054 120.200 0.004 0.000 2.106 110 E HA -0.129 4.222 4.350 0.002 0.000 0.192 110 E C 1.386 177.989 176.600 0.004 0.000 0.984 110 E CA 0.690 57.093 56.400 0.004 0.000 0.806 110 E CB 0.011 29.713 29.700 0.005 0.000 0.750 110 E HN 0.120 nan 8.360 nan 0.000 0.458 111 K N 0.659 121.062 120.400 0.005 0.000 2.555 111 K HA -0.031 4.290 4.320 0.002 0.000 0.193 111 K C 0.305 176.908 176.600 0.004 0.000 1.032 111 K CA 0.298 56.588 56.287 0.005 0.000 1.004 111 K CB 0.001 32.504 32.500 0.006 0.000 0.804 111 K HN 0.241 nan 8.250 nan 0.000 0.496 112 Q N 0.472 120.274 119.800 0.004 0.000 2.503 112 Q HA -0.178 4.163 4.340 0.002 0.000 0.267 112 Q C -0.501 175.500 176.000 0.003 0.000 1.030 112 Q CA 0.755 56.560 55.803 0.003 0.000 1.041 112 Q CB -1.395 27.345 28.738 0.003 0.000 1.406 112 Q HN 0.194 nan 8.270 nan 0.000 0.524 113 D N -0.636 119.765 120.400 0.003 0.000 2.622 113 D HA 0.471 5.112 4.640 0.002 0.000 0.262 113 D C 0.879 177.180 176.300 0.001 0.000 1.189 113 D CA 0.501 54.503 54.000 0.003 0.000 0.985 113 D CB 0.339 41.141 40.800 0.004 0.000 0.994 113 D HN 0.270 nan 8.370 nan 0.000 0.513 114 A N 1.708 124.529 122.820 0.001 0.000 1.972 114 A HA -0.149 4.172 4.320 0.002 0.000 0.219 114 A C 2.073 179.656 177.584 -0.002 0.000 1.169 114 A CA 1.605 53.642 52.037 -0.000 0.000 0.635 114 A CB -0.378 18.622 19.000 -0.000 0.000 0.810 114 A HN 0.473 nan 8.150 nan 0.000 0.446 115 T N 0.057 114.610 114.554 -0.001 0.000 2.708 115 T HA -0.114 4.237 4.350 0.002 0.000 0.266 115 T C 2.254 176.952 174.700 -0.003 0.000 1.037 115 T CA 1.736 63.835 62.100 -0.002 0.000 1.146 115 T CB -0.347 68.521 68.868 0.000 0.000 0.865 115 T HN 0.505 nan 8.240 nan 0.000 0.435 116 S N 1.446 117.145 115.700 -0.002 0.000 2.382 116 S HA -0.051 4.420 4.470 0.002 0.000 0.228 116 S C 2.569 177.165 174.600 -0.007 0.000 1.027 116 S CA 0.940 59.138 58.200 -0.003 0.000 0.991 116 S CB -0.570 62.630 63.200 0.001 0.000 0.823 116 S HN 0.590 nan 8.310 nan 0.000 0.469 117 A N 1.735 124.551 122.820 -0.006 0.000 1.902 117 A HA -0.114 4.207 4.320 0.002 0.000 0.217 117 A C 2.171 179.747 177.584 -0.013 0.000 1.181 117 A CA 1.492 53.525 52.037 -0.008 0.000 0.623 117 A CB -0.465 18.532 19.000 -0.004 0.000 0.818 117 A HN 0.389 nan 8.150 nan 0.000 0.443 118 R N -0.874 119.619 120.500 -0.012 0.000 2.075 118 R HA 0.001 4.342 4.340 0.002 0.000 0.232 118 R C 2.247 178.534 176.300 -0.023 0.000 1.126 118 R CA 1.291 57.383 56.100 -0.014 0.000 0.963 118 R CB -0.439 29.856 30.300 -0.010 0.000 0.858 118 R HN 0.649 nan 8.270 nan 0.000 0.435 119 L N 0.718 121.927 121.223 -0.022 0.000 2.046 119 L HA -0.175 4.166 4.340 0.002 0.000 0.208 119 L C 1.804 178.641 176.870 -0.056 0.000 1.077 119 L CA 1.531 56.351 54.840 -0.033 0.000 0.747 119 L CB -0.144 41.901 42.059 -0.023 0.000 0.896 119 L HN 0.217 nan 8.230 nan 0.000 0.432 120 L N -0.279 120.917 121.223 -0.045 0.000 2.141 120 L HA -0.168 4.173 4.340 0.002 0.000 0.209 120 L C 2.489 179.325 176.870 -0.057 0.000 1.094 120 L CA 1.118 55.925 54.840 -0.055 0.000 0.763 120 L CB -0.519 41.521 42.059 -0.031 0.000 0.908 120 L HN 0.344 nan 8.230 nan 0.000 0.437 121 E N -0.147 120.028 120.200 -0.042 0.000 2.077 121 E HA -0.268 4.083 4.350 0.002 0.000 0.193 121 E C 2.217 178.787 176.600 -0.050 0.000 0.989 121 E CA 1.074 57.452 56.400 -0.037 0.000 0.800 121 E CB -0.056 29.630 29.700 -0.023 0.000 0.746 121 E HN 0.488 nan 8.360 nan 0.000 0.452 122 Q N 0.139 119.904 119.800 -0.058 0.000 2.050 122 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 122 Q C 2.150 178.076 176.000 -0.123 0.000 0.980 122 Q CA 1.143 56.905 55.803 -0.068 0.000 0.840 122 Q CB 0.008 28.715 28.738 -0.052 0.000 0.898 122 Q HN 0.216 nan 8.270 nan 0.000 0.424 123 I N 0.436 120.880 120.570 -0.210 0.000 2.151 123 I HA -0.265 3.906 4.170 0.002 0.000 0.243 123 I C 2.228 178.233 176.117 -0.186 0.000 1.080 123 I CA 1.066 62.143 61.300 -0.372 0.000 1.339 123 I CB -1.312 36.457 38.000 -0.385 0.000 1.039 123 I HN 0.292 nan 8.210 nan 0.000 0.409 124 L N 1.187 122.344 121.223 -0.111 0.000 2.012 124 L HA -0.152 4.189 4.340 0.002 0.000 0.210 124 L C 2.510 179.341 176.870 -0.064 0.000 1.073 124 L CA 2.337 57.138 54.840 -0.065 0.000 0.748 124 L CB -0.965 41.070 42.059 -0.040 0.000 0.891 124 L HN 0.203 nan 8.230 nan 0.000 0.431 125 A N -0.854 121.929 122.820 -0.062 0.000 1.902 125 A HA -0.210 4.111 4.320 0.002 0.000 0.217 125 A C 1.982 179.520 177.584 -0.078 0.000 1.181 125 A CA 1.783 53.789 52.037 -0.052 0.000 0.623 125 A CB -0.869 18.109 19.000 -0.036 0.000 0.818 125 A HN 0.556 nan 8.150 nan 0.000 0.443 126 D N 0.153 120.499 120.400 -0.090 0.000 2.104 126 D HA -0.146 4.495 4.640 0.002 0.000 0.194 126 D C 1.877 177.963 176.300 -0.357 0.000 0.994 126 D CA 1.495 55.401 54.000 -0.156 0.000 0.830 126 D CB -0.316 40.507 40.800 0.038 0.000 0.959 126 D HN 0.495 nan 8.370 nan 0.000 0.452 127 E N 0.911 120.994 120.200 -0.195 0.000 2.150 127 E HA -0.130 4.221 4.350 0.002 0.000 0.193 127 E C 1.991 178.529 176.600 -0.104 0.000 0.985 127 E CA 0.499 56.811 56.400 -0.146 0.000 0.814 127 E CB -0.311 29.390 29.700 0.002 0.000 0.752 127 E HN 0.526 nan 8.360 nan 0.000 0.466 128 E N 0.518 120.665 120.200 -0.088 0.000 2.110 128 E HA -0.110 4.241 4.350 0.002 0.000 0.193 128 E C 1.986 178.569 176.600 -0.027 0.000 0.988 128 E CA 1.445 57.810 56.400 -0.058 0.000 0.804 128 E CB -0.109 29.569 29.700 -0.036 0.000 0.745 128 E HN 0.181 nan 8.360 nan 0.000 0.458 129 T N 0.108 114.635 114.554 -0.046 0.000 2.708 129 T HA -0.180 4.171 4.350 0.002 0.000 0.266 129 T C 1.507 176.294 174.700 0.145 0.000 1.037 129 T CA 1.553 63.665 62.100 0.019 0.000 1.146 129 T CB -0.483 68.376 68.868 -0.014 0.000 0.865 129 T HN 0.397 nan 8.240 nan 0.000 0.435 130 H N 0.737 119.866 119.070 0.099 0.000 2.319 130 H HA -0.039 4.518 4.556 0.002 0.000 0.297 130 H C 2.330 177.762 175.328 0.173 0.000 1.097 130 H CA 1.285 57.432 56.048 0.165 0.000 1.285 130 H CB -0.348 29.511 29.762 0.162 0.000 1.368 130 H HN 0.254 nan 8.280 nan 0.000 0.495 131 I N 0.714 121.382 120.570 0.162 0.000 2.151 131 I HA -0.304 3.867 4.170 0.002 0.000 0.243 131 I C 2.349 178.497 176.117 0.052 0.000 1.080 131 I CA 1.547 62.853 61.300 0.010 0.000 1.339 131 I CB -0.292 37.581 38.000 -0.212 0.000 1.039 131 I HN 0.301 nan 8.210 nan 0.000 0.409 132 D N 0.282 120.729 120.400 0.077 0.000 2.104 132 D HA -0.276 4.365 4.640 0.002 0.000 0.194 132 D C 2.103 178.458 176.300 0.092 0.000 0.994 132 D CA 1.476 55.520 54.000 0.074 0.000 0.830 132 D CB -0.255 40.594 40.800 0.082 0.000 0.959 132 D HN 0.388 nan 8.370 nan 0.000 0.452 133 Y N 0.802 121.127 120.300 0.042 0.000 2.081 133 Y HA -0.207 4.344 4.550 0.002 0.000 0.280 133 Y C 2.076 177.932 175.900 -0.075 0.000 1.163 133 Y CA 1.786 59.893 58.100 0.012 0.000 1.135 133 Y CB -0.587 37.931 38.460 0.097 0.000 0.970 133 Y HN 0.031 nan 8.280 nan 0.000 0.498 134 L N 0.105 121.243 121.223 -0.143 0.000 1.994 134 L HA -0.207 4.134 4.340 0.002 0.000 0.208 134 L C 2.514 179.183 176.870 -0.336 0.000 1.071 134 L CA 1.935 56.578 54.840 -0.327 0.000 0.745 134 L CB -0.771 41.330 42.059 0.069 0.000 0.892 134 L HN 0.185 nan 8.230 nan 0.000 0.431 135 E N -0.482 119.637 120.200 -0.135 0.000 2.130 135 E HA -0.232 4.119 4.350 0.002 0.000 0.196 135 E C 2.048 178.542 176.600 -0.176 0.000 0.998 135 E CA 1.936 58.279 56.400 -0.096 0.000 0.806 135 E CB 0.029 29.727 29.700 -0.003 0.000 0.738 135 E HN 0.416 nan 8.360 nan 0.000 0.459 136 T N 0.342 114.762 114.554 -0.225 0.000 2.857 136 T HA -0.102 4.249 4.350 0.002 0.000 0.266 136 T C 1.611 176.118 174.700 -0.323 0.000 1.048 136 T CA 0.749 62.720 62.100 -0.214 0.000 1.139 136 T CB -0.030 68.746 68.868 -0.152 0.000 0.874 136 T HN 0.089 nan 8.240 nan 0.000 0.455 137 Q N 1.086 120.533 119.800 -0.588 0.000 2.084 137 Q HA 0.073 4.414 4.340 0.002 0.000 0.202 137 Q C 2.432 178.038 176.000 -0.657 0.000 0.978 137 Q CA 1.122 56.477 55.803 -0.746 0.000 0.844 137 Q CB -0.868 26.978 28.738 -1.487 0.000 0.898 137 Q HN 0.464 nan 8.270 nan 0.000 0.426 138 L N 0.495 121.399 121.223 -0.532 0.000 2.083 138 L HA -0.229 4.112 4.340 0.002 0.000 0.209 138 L C 2.498 179.226 176.870 -0.236 0.000 1.083 138 L CA 1.216 55.860 54.840 -0.326 0.000 0.752 138 L CB -0.298 41.648 42.059 -0.188 0.000 0.899 138 L HN 0.268 nan 8.230 nan 0.000 0.433 139 Q N -0.434 119.249 119.800 -0.196 0.000 2.119 139 Q HA -0.170 4.171 4.340 0.002 0.000 0.201 139 Q C 2.359 178.288 176.000 -0.119 0.000 0.972 139 Q CA 1.166 56.892 55.803 -0.128 0.000 0.847 139 Q CB -0.084 28.599 28.738 -0.092 0.000 0.903 139 Q HN 0.486 nan 8.270 nan 0.000 0.433 140 L N 0.012 121.152 121.223 -0.139 0.000 2.046 140 L HA -0.209 4.132 4.340 0.002 0.000 0.208 140 L C 2.390 179.226 176.870 -0.055 0.000 1.077 140 L CA 1.087 55.899 54.840 -0.046 0.000 0.747 140 L CB -0.266 41.837 42.059 0.073 0.000 0.896 140 L HN 0.391 nan 8.230 nan 0.000 0.432 141 M N -0.677 118.756 119.600 -0.279 0.000 2.106 141 M HA -0.271 4.210 4.480 0.002 0.000 0.259 141 M C 1.750 177.982 176.300 -0.113 0.000 1.068 141 M CA 1.725 56.862 55.300 -0.272 0.000 1.100 141 M CB -0.713 31.634 32.600 -0.422 0.000 1.351 141 M HN 0.217 nan 8.290 nan 0.000 0.404 142 D N 0.607 120.941 120.400 -0.110 0.000 2.117 142 D HA -0.118 4.523 4.640 0.002 0.000 0.197 142 D C 1.939 178.217 176.300 -0.038 0.000 0.987 142 D CA 1.355 55.315 54.000 -0.067 0.000 0.829 142 D CB -0.205 40.556 40.800 -0.065 0.000 0.961 142 D HN 0.379 nan 8.370 nan 0.000 0.460 143 K N -0.173 120.209 120.400 -0.030 0.000 2.116 143 K HA 0.088 4.409 4.320 0.002 0.000 0.203 143 K C 2.144 178.748 176.600 0.008 0.000 1.052 143 K CA 0.519 56.800 56.287 -0.010 0.000 0.952 143 K CB 0.119 32.615 32.500 -0.007 0.000 0.729 143 K HN 0.125 nan 8.250 nan 0.000 0.446 144 L N -0.343 120.898 121.223 0.029 0.000 2.307 144 L HA 0.177 4.518 4.340 0.002 0.000 0.211 144 L C 0.748 177.641 176.870 0.038 0.000 1.099 144 L CA 0.097 54.965 54.840 0.046 0.000 0.816 144 L CB -0.222 41.892 42.059 0.092 0.000 0.952 144 L HN 0.305 nan 8.230 nan 0.000 0.455 145 G N 0.376 109.192 108.800 0.025 0.000 2.712 145 G HA2 -0.187 3.774 3.960 0.002 0.000 0.686 145 G HA3 -0.187 3.774 3.960 0.002 0.000 0.686 145 G C -0.466 174.455 174.900 0.034 0.000 1.181 145 G CA -0.306 44.803 45.100 0.015 0.000 0.762 145 G HN 0.072 nan 8.290 nan 0.000 0.641 146 D N 0.626 121.028 120.400 0.005 0.000 2.092 146 D HA 0.010 4.651 4.640 0.002 0.000 0.193 146 D C 2.845 179.173 176.300 0.048 0.000 0.994 146 D CA 2.745 56.748 54.000 0.005 0.000 0.828 146 D CB -0.429 40.350 40.800 -0.034 0.000 0.963 146 D HN 1.018 nan 8.370 nan 0.000 0.450 147 A N 0.576 123.418 122.820 0.037 0.000 1.859 147 A HA -0.191 4.130 4.320 0.002 0.000 0.217 147 A C 2.142 179.766 177.584 0.066 0.000 1.198 147 A CA 1.396 53.463 52.037 0.050 0.000 0.629 147 A CB -0.988 18.033 19.000 0.034 0.000 0.830 147 A HN 0.236 nan 8.150 nan 0.000 0.446 148 L N -1.902 119.357 121.223 0.060 0.000 2.083 148 L HA -0.117 4.224 4.340 0.002 0.000 0.209 148 L C 2.312 179.214 176.870 0.053 0.000 1.083 148 L CA 2.167 57.037 54.840 0.050 0.000 0.752 148 L CB -0.930 41.153 42.059 0.041 0.000 0.899 148 L HN 0.568 nan 8.230 nan 0.000 0.433 149 Y N -0.184 120.099 120.300 -0.028 0.000 2.145 149 Y HA -0.251 4.301 4.550 0.002 0.000 0.286 149 Y C 2.388 178.255 175.900 -0.055 0.000 1.145 149 Y CA 1.924 60.000 58.100 -0.041 0.000 1.148 149 Y CB -0.393 38.035 38.460 -0.054 0.000 0.981 149 Y HN 0.201 nan 8.280 nan 0.000 0.507 150 A N 0.638 123.513 122.820 0.091 0.000 1.940 150 A HA -0.173 4.148 4.320 0.002 0.000 0.219 150 A C 2.360 179.961 177.584 0.028 0.000 1.176 150 A CA 1.849 53.840 52.037 -0.076 0.000 0.631 150 A CB -1.541 17.412 19.000 -0.078 0.000 0.814 150 A HN 0.633 nan 8.150 nan 0.000 0.446 151 A N -1.063 121.790 122.820 0.055 0.000 2.131 151 A HA -0.143 4.178 4.320 0.002 0.000 0.220 151 A C 1.845 179.429 177.584 0.001 0.000 1.158 151 A CA 1.528 53.602 52.037 0.062 0.000 0.665 151 A CB -0.314 18.713 19.000 0.044 0.000 0.795 151 A HN 0.517 nan 8.150 nan 0.000 0.460 152 Q N -1.294 118.441 119.800 -0.108 0.000 2.444 152 Q HA 0.048 4.389 4.340 0.002 0.000 0.206 152 Q C 1.262 177.191 176.000 -0.118 0.000 0.948 152 Q CA 0.630 56.343 55.803 -0.149 0.000 0.946 152 Q CB -0.474 28.102 28.738 -0.269 0.000 1.027 152 Q HN 0.734 nan 8.270 nan 0.000 0.513 153 C N 0.265 119.536 119.300 -0.048 0.000 3.038 153 C HA 0.300 4.761 4.460 0.002 0.000 0.279 153 C C 1.144 176.264 174.990 0.217 0.000 1.276 153 C CA -0.756 58.300 59.018 0.063 0.000 1.697 153 C CB -0.564 27.198 27.740 0.037 0.000 2.032 153 C HN 0.224 nan 8.230 nan 0.000 0.636 154 V N 0.121 120.150 119.914 0.192 0.000 2.966 154 V HA 0.837 4.958 4.120 0.002 0.000 0.317 154 V C 0.187 176.328 176.094 0.079 0.000 1.070 154 V CA -0.313 62.079 62.300 0.153 0.000 1.008 154 V CB 1.353 33.255 31.823 0.131 0.000 1.070 154 V HN 0.291 nan 8.190 nan 0.000 0.457 155 S N 2.233 117.965 115.700 0.054 0.000 2.713 155 S HA 0.657 5.128 4.470 0.002 0.000 0.277 155 S C -0.180 174.435 174.600 0.026 0.000 1.168 155 S CA -0.976 57.245 58.200 0.035 0.000 0.994 155 S CB 0.755 63.972 63.200 0.028 0.000 1.054 155 S HN 0.832 nan 8.310 nan 0.000 0.555 156 R N 1.471 121.982 120.500 0.019 0.000 2.320 156 R HA 0.481 4.822 4.340 0.002 0.000 0.319 156 R C -2.463 173.844 176.300 0.011 0.000 0.969 156 R CA -1.411 54.697 56.100 0.014 0.000 0.857 156 R CB 0.653 30.960 30.300 0.013 0.000 1.160 156 R HN 0.591 nan 8.270 nan 0.000 0.491 157 P HA 0.292 nan 4.420 nan 0.000 0.276 157 P C -2.677 174.628 177.300 0.007 0.000 1.244 157 P CA -1.783 61.322 63.100 0.007 0.000 0.801 157 P CB 0.266 31.968 31.700 0.003 0.000 1.006 158 P HA 0.108 nan 4.420 nan 0.000 0.264 158 P C 0.436 177.730 177.300 -0.010 0.000 1.183 158 P CA 0.521 63.620 63.100 -0.001 0.000 0.763 158 P CB 0.331 32.023 31.700 -0.013 0.000 0.807 159 G N 1.188 109.982 108.800 -0.010 0.000 3.099 159 G HA2 0.724 4.685 3.960 0.002 0.000 0.151 159 G HA3 0.724 4.685 3.960 0.002 0.000 0.151 159 G C -0.902 173.982 174.900 -0.026 0.000 1.265 159 G CA -0.378 44.715 45.100 -0.012 0.000 0.981 159 G HN 0.656 nan 8.290 nan 0.000 0.601 160 S N -2.394 113.293 115.700 -0.021 0.000 2.614 160 S HA 0.625 5.096 4.470 0.002 0.000 0.280 160 S C -0.317 174.267 174.600 -0.027 0.000 1.111 160 S CA -0.023 58.159 58.200 -0.030 0.000 0.847 160 S CB 0.734 63.915 63.200 -0.031 0.000 1.079 160 S HN 1.858 nan 8.310 nan 0.000 0.452 161 A N 0.000 122.796 122.820 -0.040 0.000 2.254 161 A HA 0.000 4.321 4.320 0.002 0.000 0.244 161 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 161 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486