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_E 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 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 Q N 1.107 120.909 119.800 0.003 0.000 2.340 2 Q HA 0.675 5.015 4.340 -0.000 0.000 0.259 2 Q C -0.230 175.772 176.000 0.004 0.000 0.964 2 Q CA 0.018 55.824 55.803 0.004 0.000 0.900 2 Q CB 1.687 30.427 28.738 0.003 0.000 1.228 2 Q HN 0.769 nan 8.270 nan 0.000 0.449 3 G N 3.008 111.811 108.800 0.005 0.000 2.539 3 G HA2 0.097 4.057 3.960 -0.000 0.000 0.258 3 G HA3 0.097 4.057 3.960 -0.000 0.000 0.258 3 G C -0.537 174.366 174.900 0.006 0.000 1.202 3 G CA -0.522 44.581 45.100 0.006 0.000 0.851 3 G HN 0.754 nan 8.290 nan 0.000 0.556 4 D N 1.527 121.931 120.400 0.006 0.000 2.488 4 D HA 0.024 4.664 4.640 -0.000 0.000 0.238 4 D C -1.226 175.078 176.300 0.007 0.000 1.138 4 D CA -1.150 52.854 54.000 0.006 0.000 0.873 4 D CB 1.767 42.570 40.800 0.006 0.000 1.183 4 D HN -0.013 nan 8.370 nan 0.000 0.458 5 P HA -0.063 nan 4.420 nan 0.000 0.221 5 P C 0.594 177.900 177.300 0.010 0.000 1.150 5 P CA 0.679 63.784 63.100 0.009 0.000 0.800 5 P CB 0.363 32.068 31.700 0.008 0.000 0.787 6 D N -0.842 119.564 120.400 0.010 0.000 2.162 6 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 6 D C 2.050 178.357 176.300 0.012 0.000 0.967 6 D CA 0.783 54.790 54.000 0.011 0.000 0.840 6 D CB -0.530 40.276 40.800 0.010 0.000 0.972 6 D HN -0.028 nan 8.370 nan 0.000 0.482 7 V N 1.299 121.219 119.914 0.010 0.000 2.343 7 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 7 V C 2.622 178.722 176.094 0.010 0.000 1.051 7 V CA 1.147 63.453 62.300 0.009 0.000 1.036 7 V CB -0.368 31.459 31.823 0.007 0.000 0.654 7 V HN 0.188 nan 8.190 nan 0.000 0.451 8 L N -0.777 120.452 121.223 0.011 0.000 2.093 8 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 8 L C 2.570 179.448 176.870 0.014 0.000 1.085 8 L CA 1.540 56.387 54.840 0.012 0.000 0.755 8 L CB -0.503 41.563 42.059 0.012 0.000 0.904 8 L HN 0.257 nan 8.230 nan 0.000 0.435 9 K N -0.093 120.316 120.400 0.016 0.000 2.063 9 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 9 K C 2.019 178.634 176.600 0.025 0.000 1.048 9 K CA 1.554 57.853 56.287 0.020 0.000 0.928 9 K CB -0.184 32.329 32.500 0.022 0.000 0.713 9 K HN 0.062 nan 8.250 nan 0.000 0.442 10 L N 1.161 122.397 121.223 0.022 0.000 2.005 10 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 10 L C 1.807 178.690 176.870 0.022 0.000 1.072 10 L CA 1.537 56.392 54.840 0.025 0.000 0.744 10 L CB -0.433 41.637 42.059 0.019 0.000 0.895 10 L HN 0.172 nan 8.230 nan 0.000 0.433 11 L N -0.132 121.098 121.223 0.013 0.000 2.043 11 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 11 L C 2.447 179.316 176.870 -0.001 0.000 1.075 11 L CA 1.512 56.355 54.840 0.005 0.000 0.752 11 L CB -0.940 41.122 42.059 0.005 0.000 0.891 11 L HN 0.424 nan 8.230 nan 0.000 0.432 12 N N -0.306 118.394 118.700 0.001 0.000 2.120 12 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 12 N C 1.773 177.273 175.510 -0.017 0.000 1.024 12 N CA 1.132 54.174 53.050 -0.014 0.000 0.852 12 N CB -0.084 38.401 38.487 -0.005 0.000 1.003 12 N HN 0.326 nan 8.380 nan 0.000 0.424 13 E N 0.710 120.929 120.200 0.031 0.000 2.051 13 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 13 E C 1.909 178.564 176.600 0.092 0.000 0.991 13 E CA 0.812 57.269 56.400 0.095 0.000 0.799 13 E CB -0.445 29.337 29.700 0.138 0.000 0.748 13 E HN 0.352 nan 8.360 nan 0.000 0.449 14 Q N 0.985 120.819 119.800 0.058 0.000 2.084 14 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 14 Q C 2.193 178.193 176.000 0.001 0.000 0.978 14 Q CA 1.010 56.842 55.803 0.049 0.000 0.844 14 Q CB -0.507 28.246 28.738 0.025 0.000 0.898 14 Q HN 0.284 nan 8.270 nan 0.000 0.426 15 L N -0.129 121.064 121.223 -0.050 0.000 2.042 15 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 15 L C 1.967 178.716 176.870 -0.201 0.000 1.076 15 L CA 2.466 57.231 54.840 -0.124 0.000 0.749 15 L CB -1.001 40.962 42.059 -0.158 0.000 0.893 15 L HN 0.261 nan 8.230 nan 0.000 0.432 16 T N -1.097 113.309 114.554 -0.247 0.000 2.720 16 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 16 T C 2.017 176.462 174.700 -0.424 0.000 1.037 16 T CA 1.644 63.464 62.100 -0.466 0.000 1.144 16 T CB -0.448 67.943 68.868 -0.795 0.000 0.864 16 T HN 0.401 nan 8.240 nan 0.000 0.444 17 S N 0.837 116.461 115.700 -0.128 0.000 2.359 17 S HA -0.143 4.326 4.470 -0.000 0.000 0.224 17 S C 2.206 176.849 174.600 0.073 0.000 1.035 17 S CA 1.013 59.296 58.200 0.137 0.000 1.018 17 S CB -0.319 63.044 63.200 0.273 0.000 0.876 17 S HN 0.490 nan 8.310 nan 0.000 0.448 18 E N 1.258 121.481 120.200 0.039 0.000 2.058 18 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 18 E C 2.168 178.766 176.600 -0.003 0.000 0.997 18 E CA 0.851 57.287 56.400 0.060 0.000 0.801 18 E CB -0.606 29.125 29.700 0.051 0.000 0.746 18 E HN 0.471 nan 8.360 nan 0.000 0.450 19 L N 0.873 122.030 121.223 -0.110 0.000 2.083 19 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 19 L C 2.533 179.353 176.870 -0.084 0.000 1.083 19 L CA 1.485 56.241 54.840 -0.139 0.000 0.752 19 L CB -0.720 41.190 42.059 -0.248 0.000 0.899 19 L HN 0.148 nan 8.230 nan 0.000 0.433 20 T N -0.141 114.362 114.554 -0.086 0.000 2.777 20 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 20 T C 2.002 176.717 174.700 0.025 0.000 1.040 20 T CA 1.230 63.314 62.100 -0.027 0.000 1.141 20 T CB -0.238 68.640 68.868 0.016 0.000 0.868 20 T HN 0.431 nan 8.240 nan 0.000 0.444 21 A N 0.939 123.805 122.820 0.077 0.000 2.015 21 A HA 0.041 4.360 4.320 -0.000 0.000 0.219 21 A C 2.257 179.973 177.584 0.219 0.000 1.163 21 A CA 0.911 53.030 52.037 0.136 0.000 0.646 21 A CB -0.775 18.382 19.000 0.263 0.000 0.806 21 A HN 0.516 nan 8.150 nan 0.000 0.448 22 I N 0.093 120.750 120.570 0.145 0.000 2.142 22 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 22 I C 2.149 178.353 176.117 0.146 0.000 1.078 22 I CA 1.410 62.792 61.300 0.138 0.000 1.343 22 I CB -0.432 37.580 38.000 0.020 0.000 1.046 22 I HN 0.275 nan 8.210 nan 0.000 0.405 23 N N 0.374 119.110 118.700 0.060 0.000 2.120 23 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 23 N C 1.775 177.299 175.510 0.023 0.000 1.024 23 N CA 1.101 54.178 53.050 0.046 0.000 0.852 23 N CB -0.357 38.127 38.487 -0.005 0.000 1.003 23 N HN 0.416 nan 8.380 nan 0.000 0.424 24 Q N -0.721 119.042 119.800 -0.062 0.000 2.020 24 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 24 Q C 1.492 177.288 176.000 -0.341 0.000 0.982 24 Q CA 1.324 56.951 55.803 -0.293 0.000 0.838 24 Q CB -0.089 28.462 28.738 -0.313 0.000 0.899 24 Q HN 0.361 nan 8.270 nan 0.000 0.423 25 Y N -0.866 119.411 120.300 -0.039 0.000 2.200 25 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 25 Y C 1.901 177.848 175.900 0.078 0.000 1.137 25 Y CA 1.257 59.393 58.100 0.061 0.000 1.163 25 Y CB -0.429 38.087 38.460 0.094 0.000 0.988 25 Y HN 0.224 nan 8.280 nan 0.000 0.518 26 F N -0.558 119.484 119.950 0.152 0.000 2.113 26 F HA -0.194 4.332 4.527 -0.000 0.000 0.297 26 F C 2.210 178.038 175.800 0.046 0.000 1.103 26 F CA 0.987 59.053 58.000 0.109 0.000 1.248 26 F CB -0.557 38.500 39.000 0.096 0.000 0.999 26 F HN 0.028 nan 8.300 nan 0.000 0.475 27 L N 0.350 121.652 121.223 0.131 0.000 2.042 27 L HA -0.261 4.078 4.340 -0.000 0.000 0.210 27 L C 2.332 179.174 176.870 -0.047 0.000 1.076 27 L CA 2.139 56.976 54.840 -0.005 0.000 0.749 27 L CB -1.268 40.767 42.059 -0.041 0.000 0.893 27 L HN 0.272 nan 8.230 nan 0.000 0.432 28 H N -1.644 117.399 119.070 -0.045 0.000 2.353 28 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 28 H C 2.440 177.696 175.328 -0.121 0.000 1.090 28 H CA 1.275 57.275 56.048 -0.081 0.000 1.327 28 H CB 0.013 29.773 29.762 -0.004 0.000 1.383 28 H HN 0.557 nan 8.280 nan 0.000 0.508 29 S N 0.808 116.516 115.700 0.013 0.000 2.368 29 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 29 S C 1.961 176.443 174.600 -0.197 0.000 1.030 29 S CA 1.036 59.177 58.200 -0.098 0.000 0.999 29 S CB 0.026 63.118 63.200 -0.180 0.000 0.844 29 S HN 0.198 nan 8.310 nan 0.000 0.459 30 K N 0.958 121.182 120.400 -0.293 0.000 2.148 30 K HA 0.180 4.499 4.320 -0.000 0.000 0.204 30 K C 2.178 178.623 176.600 -0.258 0.000 1.050 30 K CA 1.122 57.249 56.287 -0.267 0.000 0.942 30 K CB -0.612 31.739 32.500 -0.249 0.000 0.724 30 K HN 0.529 nan 8.250 nan 0.000 0.446 31 M N 0.501 119.908 119.600 -0.321 0.000 2.132 31 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 31 M C 2.179 178.032 176.300 -0.743 0.000 1.065 31 M CA 1.521 56.448 55.300 -0.620 0.000 1.122 31 M CB -0.277 31.912 32.600 -0.686 0.000 1.365 31 M HN 0.108 nan 8.290 nan 0.000 0.411 32 Q N 0.168 119.766 119.800 -0.337 0.000 2.124 32 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 32 Q C 1.772 177.826 176.000 0.090 0.000 0.977 32 Q CA 1.356 57.187 55.803 0.045 0.000 0.850 32 Q CB -0.114 28.702 28.738 0.130 0.000 0.901 32 Q HN 0.428 nan 8.270 nan 0.000 0.429 33 D N 0.306 120.679 120.400 -0.045 0.000 2.097 33 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 33 D C 1.537 177.808 176.300 -0.048 0.000 0.989 33 D CA 0.877 54.855 54.000 -0.038 0.000 0.827 33 D CB -0.142 40.608 40.800 -0.083 0.000 0.966 33 D HN 0.231 nan 8.370 nan 0.000 0.456 34 N N -0.314 118.315 118.700 -0.120 0.000 2.289 34 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 34 N C 1.455 176.992 175.510 0.045 0.000 1.016 34 N CA 0.576 53.574 53.050 -0.087 0.000 0.872 34 N CB -0.016 38.372 38.487 -0.165 0.000 0.973 34 N HN 0.342 nan 8.380 nan 0.000 0.433 35 W N 0.029 121.291 121.300 -0.064 0.000 2.905 35 W HA 0.216 4.876 4.660 0.000 0.000 0.251 35 W C 1.626 177.869 176.519 -0.459 0.000 1.305 35 W CA 0.858 58.102 57.345 -0.167 0.000 1.465 35 W CB -0.526 28.940 29.460 0.010 0.000 1.122 35 W HN 0.174 nan 8.180 nan 0.000 0.659 36 G N -0.952 107.764 108.800 -0.141 0.000 2.179 36 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 36 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 36 G C 0.060 174.797 174.900 -0.272 0.000 0.990 36 G CA -0.392 44.552 45.100 -0.260 0.000 0.646 36 G HN 0.046 nan 8.290 nan 0.000 0.517 37 F N 3.128 123.161 119.950 0.138 0.000 2.659 37 F HA 0.340 4.867 4.527 -0.000 0.000 0.360 37 F C 2.147 177.992 175.800 0.075 0.000 1.218 37 F CA 0.500 58.567 58.000 0.113 0.000 1.317 37 F CB -0.121 38.978 39.000 0.165 0.000 1.697 37 F HN 0.182 nan 8.300 nan 0.000 0.637 38 T N -3.229 111.415 114.554 0.150 0.000 2.857 38 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 38 T C 1.735 176.490 174.700 0.092 0.000 1.048 38 T CA 0.992 63.144 62.100 0.087 0.000 1.139 38 T CB 0.054 68.942 68.868 0.034 0.000 0.874 38 T HN 0.188 nan 8.240 nan 0.000 0.455 39 E N 1.200 121.465 120.200 0.109 0.000 2.072 39 E HA 0.034 4.383 4.350 -0.000 0.000 0.191 39 E C 2.152 178.823 176.600 0.119 0.000 0.985 39 E CA 0.599 57.052 56.400 0.088 0.000 0.801 39 E CB -0.658 29.082 29.700 0.068 0.000 0.750 39 E HN 0.438 nan 8.360 nan 0.000 0.452 40 L N 1.018 122.343 121.223 0.169 0.000 2.046 40 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 40 L C 2.177 179.165 176.870 0.196 0.000 1.077 40 L CA 1.940 56.907 54.840 0.212 0.000 0.747 40 L CB -0.698 41.505 42.059 0.241 0.000 0.896 40 L HN 0.055 nan 8.230 nan 0.000 0.432 41 A N -0.830 122.079 122.820 0.148 0.000 1.940 41 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 41 A C 2.207 179.799 177.584 0.013 0.000 1.176 41 A CA 1.989 54.069 52.037 0.071 0.000 0.631 41 A CB -0.683 18.333 19.000 0.027 0.000 0.814 41 A HN 0.609 nan 8.150 nan 0.000 0.446 42 E N -1.585 118.624 120.200 0.015 0.000 2.077 42 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 42 E C 2.075 178.640 176.600 -0.059 0.000 0.989 42 E CA 1.129 57.503 56.400 -0.044 0.000 0.800 42 E CB -0.237 29.450 29.700 -0.023 0.000 0.746 42 E HN 0.795 nan 8.360 nan 0.000 0.452 43 H N -0.009 119.025 119.070 -0.061 0.000 2.357 43 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 43 H C 1.839 177.089 175.328 -0.130 0.000 1.082 43 H CA 1.797 57.779 56.048 -0.110 0.000 1.342 43 H CB 0.218 29.930 29.762 -0.084 0.000 1.389 43 H HN 0.120 nan 8.280 nan 0.000 0.511 44 T N 1.066 115.666 114.554 0.077 0.000 2.788 44 T HA -0.137 4.212 4.350 -0.000 0.000 0.268 44 T C 2.120 176.766 174.700 -0.090 0.000 1.044 44 T CA 1.194 63.331 62.100 0.063 0.000 1.139 44 T CB -0.090 68.912 68.868 0.224 0.000 0.867 44 T HN 0.331 nan 8.240 nan 0.000 0.454 45 R N 1.097 121.515 120.500 -0.136 0.000 2.080 45 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 45 R C 2.691 178.822 176.300 -0.282 0.000 1.137 45 R CA 1.654 57.635 56.100 -0.198 0.000 0.943 45 R CB -0.602 29.527 30.300 -0.286 0.000 0.846 45 R HN 0.391 nan 8.270 nan 0.000 0.431 46 A N 1.392 123.982 122.820 -0.385 0.000 1.917 46 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 46 A C 1.945 179.323 177.584 -0.343 0.000 1.182 46 A CA 1.775 53.575 52.037 -0.394 0.000 0.633 46 A CB -0.511 18.236 19.000 -0.421 0.000 0.819 46 A HN 0.425 nan 8.150 nan 0.000 0.448 47 E N 0.006 119.892 120.200 -0.523 0.000 2.097 47 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 47 E C 2.359 178.640 176.600 -0.531 0.000 1.000 47 E CA 1.473 57.420 56.400 -0.754 0.000 0.804 47 E CB -0.819 28.112 29.700 -1.281 0.000 0.740 47 E HN 0.659 nan 8.360 nan 0.000 0.454 48 S N -0.032 115.530 115.700 -0.230 0.000 2.383 48 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 48 S C 2.001 176.746 174.600 0.241 0.000 1.030 48 S CA 0.897 59.180 58.200 0.139 0.000 1.002 48 S CB -0.445 63.010 63.200 0.425 0.000 0.829 48 S HN 0.274 nan 8.310 nan 0.000 0.467 49 F N 1.187 121.090 119.950 -0.080 0.000 2.234 49 F HA 0.032 4.558 4.527 -0.001 0.000 0.299 49 F C 2.731 178.449 175.800 -0.135 0.000 1.087 49 F CA 1.106 59.061 58.000 -0.076 0.000 1.340 49 F CB -0.175 38.790 39.000 -0.058 0.000 1.031 49 F HN 0.307 nan 8.300 nan 0.000 0.500 50 E N 0.259 120.445 120.200 -0.023 0.000 2.110 50 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 50 E C 2.102 178.465 176.600 -0.394 0.000 0.988 50 E CA 1.055 57.335 56.400 -0.201 0.000 0.804 50 E CB 0.085 29.693 29.700 -0.152 0.000 0.745 50 E HN 0.295 nan 8.360 nan 0.000 0.458 51 E N 0.068 120.143 120.200 -0.207 0.000 2.072 51 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 51 E C 2.063 178.630 176.600 -0.055 0.000 0.985 51 E CA 0.845 57.187 56.400 -0.098 0.000 0.801 51 E CB -0.214 29.539 29.700 0.087 0.000 0.750 51 E HN 0.389 nan 8.360 nan 0.000 0.452 52 M N 0.266 119.821 119.600 -0.075 0.000 2.106 52 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 52 M C 2.346 178.610 176.300 -0.061 0.000 1.068 52 M CA 1.660 56.901 55.300 -0.099 0.000 1.100 52 M CB -0.262 32.205 32.600 -0.222 0.000 1.351 52 M HN -0.014 nan 8.290 nan 0.000 0.404 53 R N -1.074 119.381 120.500 -0.074 0.000 2.092 53 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 53 R C 1.949 178.300 176.300 0.084 0.000 1.119 53 R CA 1.441 57.532 56.100 -0.015 0.000 0.970 53 R CB -0.593 29.695 30.300 -0.020 0.000 0.864 53 R HN 0.602 nan 8.270 nan 0.000 0.440 54 H N -0.160 118.922 119.070 0.019 0.000 2.353 54 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 54 H C 2.201 177.531 175.328 0.002 0.000 1.090 54 H CA 0.711 56.770 56.048 0.017 0.000 1.327 54 H CB 0.036 29.818 29.762 0.034 0.000 1.383 54 H HN 0.304 nan 8.280 nan 0.000 0.508 55 A N 1.121 124.010 122.820 0.115 0.000 1.877 55 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 55 A C 2.200 179.817 177.584 0.055 0.000 1.186 55 A CA 1.871 53.924 52.037 0.027 0.000 0.620 55 A CB -0.511 18.470 19.000 -0.033 0.000 0.822 55 A HN 0.547 nan 8.150 nan 0.000 0.443 56 E N -0.779 119.461 120.200 0.067 0.000 2.038 56 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 56 E C 2.033 178.671 176.600 0.064 0.000 1.000 56 E CA 1.832 58.276 56.400 0.072 0.000 0.803 56 E CB -0.297 29.426 29.700 0.039 0.000 0.750 56 E HN 0.515 nan 8.360 nan 0.000 0.448 57 T N 1.255 115.847 114.554 0.064 0.000 2.653 57 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 57 T C 1.881 176.605 174.700 0.039 0.000 1.035 57 T CA 1.773 63.904 62.100 0.052 0.000 1.154 57 T CB -0.298 68.609 68.868 0.064 0.000 0.862 57 T HN 0.208 nan 8.240 nan 0.000 0.441 58 I N 0.879 121.472 120.570 0.038 0.000 2.226 58 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 58 I C 2.703 178.842 176.117 0.036 0.000 1.100 58 I CA 1.139 62.453 61.300 0.022 0.000 1.374 58 I CB -0.608 37.395 38.000 0.004 0.000 1.057 58 I HN 0.271 nan 8.210 nan 0.000 0.413 59 T N -0.053 114.540 114.554 0.065 0.000 2.684 59 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 59 T C 1.598 176.339 174.700 0.068 0.000 1.036 59 T CA 1.545 63.710 62.100 0.109 0.000 1.148 59 T CB -0.348 68.643 68.868 0.205 0.000 0.863 59 T HN 0.325 nan 8.240 nan 0.000 0.436 60 D N 0.616 121.046 120.400 0.050 0.000 2.116 60 D HA -0.127 4.513 4.640 -0.000 0.000 0.193 60 D C 2.401 178.715 176.300 0.024 0.000 0.998 60 D CA 1.268 55.286 54.000 0.030 0.000 0.836 60 D CB -0.204 40.611 40.800 0.024 0.000 0.951 60 D HN 0.173 nan 8.370 nan 0.000 0.449 61 R N 0.744 121.258 120.500 0.023 0.000 2.075 61 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 61 R C 2.432 178.742 176.300 0.017 0.000 1.126 61 R CA 0.719 56.829 56.100 0.016 0.000 0.963 61 R CB -0.569 29.738 30.300 0.011 0.000 0.858 61 R HN 0.183 nan 8.270 nan 0.000 0.435 62 I N 0.172 120.756 120.570 0.023 0.000 2.163 62 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 62 I C 2.024 178.155 176.117 0.023 0.000 1.085 62 I CA 1.333 62.647 61.300 0.024 0.000 1.347 62 I CB -0.268 37.753 38.000 0.034 0.000 1.044 62 I HN 0.194 nan 8.210 nan 0.000 0.408 63 L N 0.062 121.300 121.223 0.025 0.000 2.046 63 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 63 L C 2.544 179.420 176.870 0.010 0.000 1.077 63 L CA 1.206 56.056 54.840 0.017 0.000 0.747 63 L CB -0.428 41.639 42.059 0.014 0.000 0.896 63 L HN 0.316 nan 8.230 nan 0.000 0.432 64 L N -0.249 120.980 121.223 0.010 0.000 2.191 64 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 64 L C 1.827 178.701 176.870 0.006 0.000 1.103 64 L CA 1.101 55.945 54.840 0.007 0.000 0.769 64 L CB 0.057 42.120 42.059 0.007 0.000 0.908 64 L HN 0.262 nan 8.230 nan 0.000 0.438 65 L N -0.330 120.898 121.223 0.008 0.000 2.653 65 L HA 0.079 4.419 4.340 -0.000 0.000 0.232 65 L C 0.060 176.935 176.870 0.007 0.000 1.169 65 L CA -0.194 54.650 54.840 0.007 0.000 0.951 65 L CB -0.342 41.722 42.059 0.008 0.000 1.181 65 L HN 0.211 nan 8.230 nan 0.000 0.460 66 D N 0.184 120.588 120.400 0.007 0.000 2.837 66 D HA -0.146 4.494 4.640 -0.000 0.000 0.230 66 D C 0.781 177.086 176.300 0.008 0.000 1.152 66 D CA 1.139 55.143 54.000 0.006 0.000 0.736 66 D CB -1.079 39.723 40.800 0.004 0.000 1.084 66 D HN 0.501 nan 8.370 nan 0.000 0.429 67 G N -0.727 108.080 108.800 0.012 0.000 2.557 67 G HA2 0.632 4.592 3.960 -0.000 0.000 0.292 67 G HA3 0.632 4.592 3.960 -0.000 0.000 0.292 67 G C -0.013 174.899 174.900 0.019 0.000 1.237 67 G CA -0.794 44.315 45.100 0.015 0.000 0.978 67 G HN 0.180 nan 8.290 nan 0.000 0.498 68 L N 1.320 122.557 121.223 0.022 0.000 2.295 68 L HA 0.302 4.642 4.340 -0.000 0.000 0.281 68 L C -2.277 174.622 176.870 0.049 0.000 1.018 68 L CA -1.673 53.185 54.840 0.030 0.000 0.841 68 L CB 1.967 44.039 42.059 0.022 0.000 1.218 68 L HN 0.253 nan 8.230 nan 0.000 0.424 69 P HA 0.040 nan 4.420 nan 0.000 0.271 69 P C -0.632 176.761 177.300 0.156 0.000 1.220 69 P CA -0.260 62.917 63.100 0.128 0.000 0.768 69 P CB 0.503 32.346 31.700 0.239 0.000 0.848 70 N N 2.443 121.183 118.700 0.066 0.000 2.469 70 N HA 0.071 4.811 4.740 -0.000 0.000 0.239 70 N C -0.674 174.837 175.510 0.001 0.000 1.053 70 N CA -0.077 52.994 53.050 0.036 0.000 0.937 70 N CB -0.194 38.276 38.487 -0.028 0.000 1.163 70 N HN 0.292 nan 8.380 nan 0.000 0.509 71 Y N 1.449 121.718 120.300 -0.052 0.000 2.571 71 Y HA 0.146 4.696 4.550 -0.000 0.000 0.275 71 Y C 1.640 177.503 175.900 -0.062 0.000 1.179 71 Y CA -0.118 57.946 58.100 -0.060 0.000 1.242 71 Y CB 0.563 38.991 38.460 -0.053 0.000 1.126 71 Y HN 0.565 nan 8.280 nan 0.000 0.524 72 Q N 0.551 120.373 119.800 0.036 0.000 2.394 72 Q HA 0.117 4.457 4.340 -0.000 0.000 0.218 72 Q C 0.705 176.683 176.000 -0.036 0.000 0.907 72 Q CA 0.308 56.116 55.803 0.009 0.000 0.919 72 Q CB 0.478 29.224 28.738 0.013 0.000 1.051 72 Q HN 0.192 nan 8.270 nan 0.000 0.538 73 R N 0.628 121.081 120.500 -0.078 0.000 2.308 73 R HA 0.451 4.791 4.340 -0.000 0.000 0.305 73 R C -1.124 175.053 176.300 -0.204 0.000 1.053 73 R CA -0.179 55.850 56.100 -0.118 0.000 0.957 73 R CB 0.366 30.590 30.300 -0.126 0.000 1.022 73 R HN 0.219 nan 8.270 nan 0.000 0.461 74 L N 4.283 125.403 121.223 -0.171 0.000 2.341 74 L HA 0.501 4.841 4.340 -0.000 0.000 0.267 74 L C -0.580 176.206 176.870 -0.140 0.000 1.009 74 L CA -1.031 53.683 54.840 -0.210 0.000 0.819 74 L CB 1.428 43.431 42.059 -0.094 0.000 1.323 74 L HN 0.514 nan 8.230 nan 0.000 0.425 75 F N -0.263 119.681 119.950 -0.010 0.000 2.352 75 F HA 0.235 4.762 4.527 -0.000 0.000 0.304 75 F C 1.086 176.884 175.800 -0.004 0.000 1.215 75 F CA -0.690 57.307 58.000 -0.004 0.000 1.121 75 F CB 0.408 39.409 39.000 0.001 0.000 1.329 75 F HN 0.273 nan 8.300 nan 0.000 0.528 76 S N 1.195 117.030 115.700 0.225 0.000 2.516 76 S HA 0.259 4.729 4.470 -0.000 0.000 0.282 76 S C -0.103 174.552 174.600 0.092 0.000 1.286 76 S CA -0.483 57.786 58.200 0.115 0.000 1.066 76 S CB -0.296 62.951 63.200 0.077 0.000 0.884 76 S HN 0.287 nan 8.310 nan 0.000 0.491 77 L N 4.660 125.916 121.223 0.055 0.000 2.426 77 L HA 0.298 4.638 4.340 -0.000 0.000 0.271 77 L C 0.714 177.604 176.870 0.033 0.000 1.169 77 L CA 0.063 54.918 54.840 0.025 0.000 0.836 77 L CB 0.338 42.394 42.059 -0.006 0.000 1.112 77 L HN 0.472 nan 8.230 nan 0.000 0.465 78 R N 2.789 123.310 120.500 0.035 0.000 2.246 78 R HA 0.404 4.744 4.340 -0.000 0.000 0.332 78 R C -1.182 175.193 176.300 0.125 0.000 0.974 78 R CA -0.603 55.539 56.100 0.071 0.000 0.837 78 R CB 1.360 31.707 30.300 0.078 0.000 1.145 78 R HN 0.310 nan 8.270 nan 0.000 0.467 79 V N 2.987 122.983 119.914 0.137 0.000 2.304 79 V HA 0.321 4.441 4.120 -0.000 0.000 0.269 79 V C 0.896 177.129 176.094 0.231 0.000 1.036 79 V CA -0.819 61.616 62.300 0.226 0.000 0.840 79 V CB 1.103 32.992 31.823 0.109 0.000 1.036 79 V HN 0.898 nan 8.190 nan 0.000 0.466 80 G N 3.049 112.004 108.800 0.258 0.000 2.503 80 G HA2 0.363 4.323 3.960 -0.000 0.000 0.257 80 G HA3 0.363 4.323 3.960 -0.000 0.000 0.257 80 G C 0.383 175.374 174.900 0.153 0.000 1.214 80 G CA -0.270 44.877 45.100 0.077 0.000 0.839 80 G HN 0.558 nan 8.290 nan 0.000 0.559 81 Q N -0.691 119.200 119.800 0.151 0.000 2.282 81 Q HA 0.134 4.474 4.340 -0.000 0.000 0.206 81 Q C 1.141 177.241 176.000 0.168 0.000 0.878 81 Q CA 0.384 56.333 55.803 0.244 0.000 0.944 81 Q CB 0.607 29.426 28.738 0.135 0.000 1.100 81 Q HN 0.764 nan 8.270 nan 0.000 0.509 82 T N -4.471 110.123 114.554 0.066 0.000 2.841 82 T HA 0.481 4.830 4.350 -0.000 0.000 0.296 82 T C 1.013 175.658 174.700 -0.093 0.000 1.166 82 T CA -0.733 61.282 62.100 -0.143 0.000 1.007 82 T CB 0.678 69.446 68.868 -0.165 0.000 1.253 82 T HN -0.066 nan 8.240 nan 0.000 0.511 83 L N 0.599 121.704 121.223 -0.196 0.000 2.012 83 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 83 L C 3.119 179.694 176.870 -0.491 0.000 1.073 83 L CA 2.140 56.753 54.840 -0.379 0.000 0.748 83 L CB -0.558 41.251 42.059 -0.417 0.000 0.891 83 L HN 0.811 nan 8.230 nan 0.000 0.431 84 R N 0.630 120.978 120.500 -0.252 0.000 2.081 84 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 84 R C 1.996 178.242 176.300 -0.090 0.000 1.131 84 R CA 1.746 57.778 56.100 -0.115 0.000 0.960 84 R CB -0.287 29.965 30.300 -0.080 0.000 0.856 84 R HN 0.368 nan 8.270 nan 0.000 0.436 85 E N 0.255 120.391 120.200 -0.106 0.000 2.118 85 E HA -0.224 4.125 4.350 -0.000 0.000 0.195 85 E C 2.206 178.732 176.600 -0.123 0.000 0.992 85 E CA 1.597 57.955 56.400 -0.072 0.000 0.804 85 E CB 0.056 29.732 29.700 -0.040 0.000 0.741 85 E HN 0.557 nan 8.360 nan 0.000 0.458 86 Q N -0.520 119.108 119.800 -0.286 0.000 2.083 86 Q HA -0.127 4.213 4.340 -0.000 0.000 0.198 86 Q C 1.988 177.839 176.000 -0.248 0.000 0.969 86 Q CA 0.987 56.483 55.803 -0.511 0.000 0.838 86 Q CB -0.080 28.182 28.738 -0.794 0.000 0.900 86 Q HN 0.245 nan 8.270 nan 0.000 0.436 87 F N 1.483 121.389 119.950 -0.072 0.000 2.095 87 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 87 F C 2.126 177.931 175.800 0.008 0.000 1.104 87 F CA 1.238 59.231 58.000 -0.011 0.000 1.232 87 F CB -0.658 38.303 39.000 -0.065 0.000 0.987 87 F HN 0.109 nan 8.300 nan 0.000 0.475 88 E N -0.178 120.121 120.200 0.164 0.000 2.110 88 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 88 E C 2.392 179.055 176.600 0.105 0.000 0.988 88 E CA 0.968 57.437 56.400 0.115 0.000 0.804 88 E CB -0.289 29.449 29.700 0.064 0.000 0.745 88 E HN 0.341 nan 8.360 nan 0.000 0.458 89 A N 1.465 124.334 122.820 0.083 0.000 1.898 89 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 89 A C 1.720 179.363 177.584 0.098 0.000 1.181 89 A CA 1.660 53.757 52.037 0.100 0.000 0.620 89 A CB -0.286 18.803 19.000 0.148 0.000 0.819 89 A HN 0.107 nan 8.150 nan 0.000 0.442 90 D N -0.540 119.919 120.400 0.099 0.000 2.178 90 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 90 D C 1.800 178.173 176.300 0.121 0.000 0.974 90 D CA 0.875 54.882 54.000 0.011 0.000 0.841 90 D CB -0.276 40.515 40.800 -0.016 0.000 0.953 90 D HN 0.316 nan 8.370 nan 0.000 0.478 91 L N 1.101 122.433 121.223 0.182 0.000 2.083 91 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 91 L C 2.155 179.176 176.870 0.252 0.000 1.083 91 L CA 1.400 56.368 54.840 0.214 0.000 0.752 91 L CB -0.719 41.479 42.059 0.231 0.000 0.899 91 L HN -0.058 nan 8.230 nan 0.000 0.433 92 A N -0.231 122.704 122.820 0.192 0.000 1.933 92 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 92 A C 2.170 179.848 177.584 0.157 0.000 1.175 92 A CA 2.083 54.223 52.037 0.172 0.000 0.628 92 A CB -0.864 18.194 19.000 0.097 0.000 0.814 92 A HN 0.561 nan 8.150 nan 0.000 0.444 93 I N -0.817 119.826 120.570 0.121 0.000 2.353 93 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 93 I C 2.150 178.350 176.117 0.139 0.000 1.119 93 I CA 1.084 62.453 61.300 0.115 0.000 1.417 93 I CB -0.549 37.506 38.000 0.092 0.000 1.078 93 I HN 0.175 nan 8.210 nan 0.000 0.421 94 E N 0.739 121.024 120.200 0.142 0.000 2.106 94 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 94 E C 2.147 178.759 176.600 0.021 0.000 0.984 94 E CA 1.448 57.910 56.400 0.102 0.000 0.806 94 E CB -0.364 29.405 29.700 0.114 0.000 0.750 94 E HN 0.558 nan 8.360 nan 0.000 0.458 95 Y N 1.523 121.875 120.300 0.086 0.000 2.293 95 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 95 Y C 2.286 178.209 175.900 0.039 0.000 1.137 95 Y CA 1.105 59.238 58.100 0.055 0.000 1.202 95 Y CB -0.063 38.421 38.460 0.040 0.000 0.990 95 Y HN 0.100 nan 8.280 nan 0.000 0.537 96 E N -0.728 119.575 120.200 0.172 0.000 2.106 96 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 96 E C 2.225 178.874 176.600 0.083 0.000 0.984 96 E CA 1.298 57.752 56.400 0.090 0.000 0.806 96 E CB -0.142 29.578 29.700 0.032 0.000 0.750 96 E HN 0.198 nan 8.360 nan 0.000 0.458 97 V N 0.933 120.905 119.914 0.097 0.000 2.295 97 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 97 V C 2.195 178.323 176.094 0.056 0.000 1.049 97 V CA 1.315 63.664 62.300 0.082 0.000 1.024 97 V CB -0.426 31.452 31.823 0.091 0.000 0.648 97 V HN 0.210 nan 8.190 nan 0.000 0.447 98 L N 0.131 121.385 121.223 0.052 0.000 1.997 98 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 98 L C 2.505 179.414 176.870 0.064 0.000 1.074 98 L CA 2.156 57.027 54.840 0.052 0.000 0.763 98 L CB -0.912 41.188 42.059 0.068 0.000 0.890 98 L HN 0.393 nan 8.230 nan 0.000 0.434 99 E N -1.289 118.960 120.200 0.081 0.000 2.118 99 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 99 E C 2.346 178.968 176.600 0.037 0.000 0.992 99 E CA 1.278 57.712 56.400 0.057 0.000 0.804 99 E CB -0.158 29.570 29.700 0.047 0.000 0.741 99 E HN 0.372 nan 8.360 nan 0.000 0.458 100 R N 0.643 121.166 120.500 0.038 0.000 2.055 100 R HA -0.025 4.314 4.340 -0.000 0.000 0.226 100 R C 2.289 178.605 176.300 0.028 0.000 1.135 100 R CA 0.723 56.843 56.100 0.034 0.000 0.959 100 R CB -0.048 30.280 30.300 0.047 0.000 0.854 100 R HN 0.146 nan 8.270 nan 0.000 0.431 101 L N 0.671 121.909 121.223 0.025 0.000 2.217 101 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 101 L C 2.362 179.238 176.870 0.010 0.000 1.107 101 L CA 1.088 55.936 54.840 0.012 0.000 0.783 101 L CB -0.249 41.811 42.059 0.001 0.000 0.919 101 L HN 0.205 nan 8.230 nan 0.000 0.442 102 K N 0.303 120.713 120.400 0.016 0.000 1.991 102 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 102 K C -0.384 176.224 176.600 0.012 0.000 1.049 102 K CA 1.646 57.941 56.287 0.015 0.000 0.932 102 K CB -1.055 31.459 32.500 0.023 0.000 0.717 102 K HN 0.281 nan 8.250 nan 0.000 0.441 103 P HA -0.061 nan 4.420 nan 0.000 0.225 103 P C 1.352 178.658 177.300 0.010 0.000 1.156 103 P CA 1.341 64.447 63.100 0.011 0.000 0.787 103 P CB -0.104 31.603 31.700 0.012 0.000 0.802 104 G N 0.844 109.651 108.800 0.011 0.000 2.446 104 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 104 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 104 G C 1.608 176.511 174.900 0.005 0.000 1.168 104 G CA 0.657 45.763 45.100 0.009 0.000 0.771 104 G HN 0.239 nan 8.290 nan 0.000 0.551 105 I N 0.205 120.777 120.570 0.002 0.000 2.179 105 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 105 I C 2.827 178.945 176.117 0.001 0.000 1.088 105 I CA 0.516 61.816 61.300 -0.001 0.000 1.357 105 I CB -0.239 37.759 38.000 -0.004 0.000 1.051 105 I HN 0.033 nan 8.210 nan 0.000 0.409 106 V N 0.858 120.774 119.914 0.003 0.000 2.324 106 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 106 V C 2.368 178.464 176.094 0.004 0.000 1.060 106 V CA 2.087 64.389 62.300 0.003 0.000 1.042 106 V CB -0.575 31.251 31.823 0.005 0.000 0.650 106 V HN 0.426 nan 8.190 nan 0.000 0.450 107 L N -0.575 120.650 121.223 0.005 0.000 2.017 107 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 107 L C 2.528 179.401 176.870 0.004 0.000 1.073 107 L CA 2.173 57.016 54.840 0.005 0.000 0.745 107 L CB -0.409 41.654 42.059 0.007 0.000 0.894 107 L HN 0.398 nan 8.230 nan 0.000 0.432 108 C N -0.021 119.281 119.300 0.003 0.000 2.401 108 C HA -0.165 4.294 4.460 -0.000 0.000 0.276 108 C C 2.793 177.784 174.990 0.002 0.000 1.233 108 C CA 0.972 59.991 59.018 0.002 0.000 1.753 108 C CB -1.311 26.429 27.740 0.000 0.000 2.029 108 C HN 0.504 nan 8.230 nan 0.000 0.478 109 R N 0.666 121.167 120.500 0.001 0.000 2.092 109 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 109 R C 2.069 178.370 176.300 0.002 0.000 1.119 109 R CA 1.189 57.289 56.100 0.001 0.000 0.970 109 R CB -0.369 29.931 30.300 0.001 0.000 0.864 109 R HN 0.660 nan 8.270 nan 0.000 0.440 110 E N 0.737 120.939 120.200 0.003 0.000 2.058 110 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 110 E C 1.545 178.147 176.600 0.003 0.000 0.997 110 E CA 1.044 57.446 56.400 0.003 0.000 0.801 110 E CB 0.131 29.833 29.700 0.003 0.000 0.746 110 E HN 0.025 nan 8.360 nan 0.000 0.450 111 K N 0.581 120.983 120.400 0.003 0.000 2.555 111 K HA -0.057 4.263 4.320 -0.000 0.000 0.193 111 K C 0.092 176.694 176.600 0.003 0.000 1.032 111 K CA 0.470 56.759 56.287 0.003 0.000 1.004 111 K CB -0.059 32.443 32.500 0.004 0.000 0.804 111 K HN 0.260 nan 8.250 nan 0.000 0.496 112 Q N 0.191 119.992 119.800 0.002 0.000 2.494 112 Q HA -0.188 4.152 4.340 -0.000 0.000 0.266 112 Q C -0.416 175.585 176.000 0.002 0.000 1.053 112 Q CA 0.796 56.600 55.803 0.002 0.000 1.029 112 Q CB -1.776 26.963 28.738 0.002 0.000 1.423 112 Q HN 0.213 nan 8.270 nan 0.000 0.516 113 D N -0.303 120.098 120.400 0.002 0.000 2.638 113 D HA 0.451 5.091 4.640 -0.000 0.000 0.245 113 D C 0.940 177.240 176.300 0.000 0.000 1.176 113 D CA 0.538 54.539 54.000 0.001 0.000 0.996 113 D CB 0.338 41.139 40.800 0.002 0.000 1.012 113 D HN 0.304 nan 8.370 nan 0.000 0.515 114 A N 1.745 124.565 122.820 0.000 0.000 2.019 114 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 114 A C 2.073 179.656 177.584 -0.002 0.000 1.164 114 A CA 1.427 53.464 52.037 -0.001 0.000 0.644 114 A CB -0.216 18.784 19.000 -0.001 0.000 0.805 114 A HN 0.454 nan 8.150 nan 0.000 0.449 115 T N -0.278 114.275 114.554 -0.001 0.000 2.770 115 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 115 T C 2.257 176.956 174.700 -0.003 0.000 1.039 115 T CA 1.595 63.694 62.100 -0.001 0.000 1.142 115 T CB -0.273 68.595 68.868 0.000 0.000 0.868 115 T HN 0.476 nan 8.240 nan 0.000 0.435 116 S N 1.397 117.095 115.700 -0.002 0.000 2.382 116 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 116 S C 2.557 177.153 174.600 -0.007 0.000 1.027 116 S CA 0.936 59.134 58.200 -0.004 0.000 0.991 116 S CB -0.540 62.659 63.200 -0.001 0.000 0.823 116 S HN 0.580 nan 8.310 nan 0.000 0.469 117 A N 1.824 124.640 122.820 -0.006 0.000 1.883 117 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 117 A C 2.159 179.736 177.584 -0.012 0.000 1.186 117 A CA 1.476 53.508 52.037 -0.008 0.000 0.624 117 A CB -0.503 18.494 19.000 -0.005 0.000 0.822 117 A HN 0.397 nan 8.150 nan 0.000 0.444 118 R N -1.226 119.268 120.500 -0.011 0.000 2.081 118 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 118 R C 2.158 178.447 176.300 -0.019 0.000 1.131 118 R CA 1.409 57.502 56.100 -0.013 0.000 0.960 118 R CB -0.491 29.804 30.300 -0.008 0.000 0.856 118 R HN 0.530 nan 8.270 nan 0.000 0.436 119 L N 1.099 122.311 121.223 -0.018 0.000 2.017 119 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 119 L C 1.760 178.602 176.870 -0.046 0.000 1.073 119 L CA 1.778 56.603 54.840 -0.025 0.000 0.745 119 L CB -0.472 41.577 42.059 -0.017 0.000 0.894 119 L HN 0.138 nan 8.230 nan 0.000 0.432 120 L N -0.815 120.384 121.223 -0.041 0.000 2.217 120 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 120 L C 2.438 179.274 176.870 -0.057 0.000 1.107 120 L CA 0.867 55.675 54.840 -0.053 0.000 0.783 120 L CB -0.558 41.481 42.059 -0.034 0.000 0.919 120 L HN 0.349 nan 8.230 nan 0.000 0.442 121 E N -0.052 120.123 120.200 -0.041 0.000 2.072 121 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 121 E C 2.228 178.798 176.600 -0.050 0.000 0.985 121 E CA 1.006 57.384 56.400 -0.037 0.000 0.801 121 E CB 0.011 29.697 29.700 -0.023 0.000 0.750 121 E HN 0.463 nan 8.360 nan 0.000 0.452 122 Q N 0.313 120.081 119.800 -0.054 0.000 2.084 122 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 122 Q C 2.113 178.046 176.000 -0.112 0.000 0.978 122 Q CA 1.124 56.892 55.803 -0.059 0.000 0.844 122 Q CB 0.006 28.722 28.738 -0.036 0.000 0.898 122 Q HN 0.261 nan 8.270 nan 0.000 0.426 123 I N -0.058 120.400 120.570 -0.188 0.000 2.179 123 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 123 I C 2.098 178.090 176.117 -0.208 0.000 1.088 123 I CA 0.655 61.741 61.300 -0.357 0.000 1.357 123 I CB -0.252 37.479 38.000 -0.448 0.000 1.051 123 I HN 0.260 nan 8.210 nan 0.000 0.409 124 L N 0.991 122.141 121.223 -0.122 0.000 1.990 124 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 124 L C 2.523 179.350 176.870 -0.072 0.000 1.072 124 L CA 2.381 57.176 54.840 -0.075 0.000 0.755 124 L CB -0.904 41.127 42.059 -0.046 0.000 0.889 124 L HN 0.247 nan 8.230 nan 0.000 0.432 125 A N -0.967 121.813 122.820 -0.067 0.000 1.902 125 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 125 A C 1.995 179.529 177.584 -0.083 0.000 1.181 125 A CA 1.858 53.861 52.037 -0.057 0.000 0.623 125 A CB -0.920 18.056 19.000 -0.040 0.000 0.818 125 A HN 0.569 nan 8.150 nan 0.000 0.443 126 D N 0.106 120.449 120.400 -0.095 0.000 2.092 126 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 126 D C 1.914 178.028 176.300 -0.310 0.000 0.994 126 D CA 1.518 55.427 54.000 -0.151 0.000 0.828 126 D CB -0.342 40.477 40.800 0.031 0.000 0.963 126 D HN 0.513 nan 8.370 nan 0.000 0.450 127 E N 0.878 120.981 120.200 -0.161 0.000 2.150 127 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 127 E C 1.956 178.507 176.600 -0.081 0.000 0.985 127 E CA 0.539 56.883 56.400 -0.093 0.000 0.814 127 E CB -0.267 29.448 29.700 0.025 0.000 0.752 127 E HN 0.554 nan 8.360 nan 0.000 0.466 128 E N 0.548 120.696 120.200 -0.086 0.000 2.106 128 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 128 E C 2.011 178.590 176.600 -0.036 0.000 0.984 128 E CA 1.268 57.629 56.400 -0.065 0.000 0.806 128 E CB -0.165 29.506 29.700 -0.047 0.000 0.750 128 E HN 0.154 nan 8.360 nan 0.000 0.458 129 T N 0.282 114.799 114.554 -0.062 0.000 2.746 129 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 129 T C 1.546 176.315 174.700 0.115 0.000 1.039 129 T CA 1.489 63.584 62.100 -0.008 0.000 1.142 129 T CB -0.391 68.449 68.868 -0.047 0.000 0.866 129 T HN 0.381 nan 8.240 nan 0.000 0.444 130 H N 0.442 119.576 119.070 0.107 0.000 2.319 130 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 130 H C 2.317 177.751 175.328 0.176 0.000 1.092 130 H CA 1.194 57.349 56.048 0.178 0.000 1.302 130 H CB -0.240 29.635 29.762 0.187 0.000 1.373 130 H HN 0.237 nan 8.280 nan 0.000 0.497 131 I N 0.656 121.328 120.570 0.170 0.000 2.194 131 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 131 I C 2.291 178.435 176.117 0.046 0.000 1.093 131 I CA 1.575 62.888 61.300 0.021 0.000 1.355 131 I CB -0.186 37.689 38.000 -0.209 0.000 1.046 131 I HN 0.318 nan 8.210 nan 0.000 0.413 132 D N 0.036 120.477 120.400 0.068 0.000 2.117 132 D HA -0.272 4.368 4.640 -0.000 0.000 0.198 132 D C 2.120 178.461 176.300 0.068 0.000 0.982 132 D CA 1.293 55.328 54.000 0.058 0.000 0.828 132 D CB -0.205 40.630 40.800 0.059 0.000 0.967 132 D HN 0.396 nan 8.370 nan 0.000 0.464 133 Y N 0.822 121.142 120.300 0.033 0.000 2.128 133 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 133 Y C 1.984 177.830 175.900 -0.090 0.000 1.154 133 Y CA 1.640 59.739 58.100 -0.002 0.000 1.149 133 Y CB -0.460 38.047 38.460 0.078 0.000 0.976 133 Y HN 0.022 nan 8.280 nan 0.000 0.505 134 L N 0.142 121.269 121.223 -0.161 0.000 2.017 134 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 134 L C 2.518 179.189 176.870 -0.332 0.000 1.073 134 L CA 1.938 56.595 54.840 -0.305 0.000 0.745 134 L CB -0.593 41.506 42.059 0.067 0.000 0.894 134 L HN 0.259 nan 8.230 nan 0.000 0.432 135 E N -0.720 119.392 120.200 -0.147 0.000 2.150 135 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 135 E C 2.075 178.570 176.600 -0.175 0.000 0.985 135 E CA 1.592 57.930 56.400 -0.103 0.000 0.814 135 E CB 0.044 29.742 29.700 -0.004 0.000 0.752 135 E HN 0.457 nan 8.360 nan 0.000 0.466 136 T N 0.967 115.389 114.554 -0.220 0.000 2.777 136 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 136 T C 1.698 176.207 174.700 -0.319 0.000 1.040 136 T CA 0.783 62.754 62.100 -0.215 0.000 1.141 136 T CB -0.063 68.710 68.868 -0.159 0.000 0.868 136 T HN 0.055 nan 8.240 nan 0.000 0.444 137 Q N 1.059 120.510 119.800 -0.582 0.000 2.061 137 Q HA 0.017 4.357 4.340 -0.000 0.000 0.204 137 Q C 2.436 178.077 176.000 -0.598 0.000 0.984 137 Q CA 1.241 56.612 55.803 -0.720 0.000 0.846 137 Q CB -0.919 26.922 28.738 -1.496 0.000 0.902 137 Q HN 0.476 nan 8.270 nan 0.000 0.421 138 L N 0.278 121.221 121.223 -0.468 0.000 2.083 138 L HA -0.229 4.110 4.340 -0.000 0.000 0.209 138 L C 2.503 179.253 176.870 -0.200 0.000 1.083 138 L CA 1.184 55.868 54.840 -0.260 0.000 0.752 138 L CB -0.276 41.703 42.059 -0.133 0.000 0.899 138 L HN 0.226 nan 8.230 nan 0.000 0.433 139 Q N -0.435 119.262 119.800 -0.172 0.000 2.119 139 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 139 Q C 2.330 178.270 176.000 -0.101 0.000 0.972 139 Q CA 1.308 57.044 55.803 -0.111 0.000 0.847 139 Q CB -0.076 28.612 28.738 -0.083 0.000 0.903 139 Q HN 0.452 nan 8.270 nan 0.000 0.433 140 L N -0.330 120.821 121.223 -0.120 0.000 2.056 140 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 140 L C 2.273 179.121 176.870 -0.037 0.000 1.078 140 L CA 0.966 55.790 54.840 -0.025 0.000 0.749 140 L CB -0.249 41.871 42.059 0.101 0.000 0.901 140 L HN 0.397 nan 8.230 nan 0.000 0.433 141 M N -0.636 118.802 119.600 -0.271 0.000 2.108 141 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 141 M C 1.640 177.882 176.300 -0.097 0.000 1.066 141 M CA 1.668 56.808 55.300 -0.267 0.000 1.107 141 M CB -0.639 31.712 32.600 -0.416 0.000 1.356 141 M HN 0.201 nan 8.290 nan 0.000 0.406 142 D N 0.456 120.800 120.400 -0.092 0.000 2.144 142 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 142 D C 1.907 178.192 176.300 -0.025 0.000 0.978 142 D CA 1.184 55.153 54.000 -0.052 0.000 0.833 142 D CB -0.145 40.623 40.800 -0.052 0.000 0.961 142 D HN 0.332 nan 8.370 nan 0.000 0.470 143 K N -0.130 120.260 120.400 -0.016 0.000 2.062 143 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 143 K C 2.083 178.695 176.600 0.019 0.000 1.051 143 K CA 0.599 56.886 56.287 0.002 0.000 0.941 143 K CB 0.072 32.575 32.500 0.004 0.000 0.719 143 K HN 0.122 nan 8.250 nan 0.000 0.440 144 L N -0.362 120.888 121.223 0.045 0.000 2.249 144 L HA 0.153 4.493 4.340 -0.000 0.000 0.207 144 L C 0.797 177.700 176.870 0.055 0.000 1.090 144 L CA 0.199 55.078 54.840 0.064 0.000 0.802 144 L CB -0.351 41.779 42.059 0.118 0.000 0.947 144 L HN 0.319 nan 8.230 nan 0.000 0.453 145 G N 0.211 109.037 108.800 0.043 0.000 2.712 145 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 145 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 145 G C -0.266 174.666 174.900 0.054 0.000 1.181 145 G CA -0.311 44.806 45.100 0.029 0.000 0.762 145 G HN 0.052 nan 8.290 nan 0.000 0.641 146 D N 0.655 121.069 120.400 0.022 0.000 2.104 146 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 146 D C 2.813 179.159 176.300 0.077 0.000 0.994 146 D CA 2.253 56.270 54.000 0.028 0.000 0.830 146 D CB -0.431 40.359 40.800 -0.017 0.000 0.959 146 D HN 0.941 nan 8.370 nan 0.000 0.452 147 A N 1.139 123.992 122.820 0.056 0.000 1.859 147 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 147 A C 2.215 179.851 177.584 0.086 0.000 1.198 147 A CA 1.374 53.450 52.037 0.066 0.000 0.629 147 A CB -0.899 18.127 19.000 0.043 0.000 0.830 147 A HN 0.221 nan 8.150 nan 0.000 0.446 148 L N -1.898 119.372 121.223 0.078 0.000 2.141 148 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 148 L C 2.260 179.174 176.870 0.073 0.000 1.094 148 L CA 2.062 56.941 54.840 0.065 0.000 0.763 148 L CB -0.941 41.149 42.059 0.052 0.000 0.908 148 L HN 0.562 nan 8.230 nan 0.000 0.437 149 Y N -0.082 120.217 120.300 -0.002 0.000 2.133 149 Y HA -0.210 4.340 4.550 -0.000 0.000 0.287 149 Y C 2.396 178.291 175.900 -0.008 0.000 1.134 149 Y CA 1.953 60.048 58.100 -0.008 0.000 1.133 149 Y CB -0.364 38.084 38.460 -0.019 0.000 0.987 149 Y HN 0.184 nan 8.280 nan 0.000 0.502 150 A N 0.591 123.510 122.820 0.165 0.000 1.972 150 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 150 A C 2.296 179.953 177.584 0.122 0.000 1.169 150 A CA 1.627 53.692 52.037 0.047 0.000 0.635 150 A CB -1.445 17.579 19.000 0.040 0.000 0.810 150 A HN 0.627 nan 8.150 nan 0.000 0.446 151 A N -1.180 121.694 122.820 0.091 0.000 2.178 151 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 151 A C 1.813 179.405 177.584 0.013 0.000 1.157 151 A CA 1.368 53.451 52.037 0.077 0.000 0.689 151 A CB -0.249 18.782 19.000 0.052 0.000 0.787 151 A HN 0.470 nan 8.150 nan 0.000 0.465 152 Q N -1.390 118.356 119.800 -0.090 0.000 2.403 152 Q HA 0.065 4.405 4.340 -0.000 0.000 0.203 152 Q C 1.354 177.294 176.000 -0.100 0.000 0.932 152 Q CA 0.549 56.268 55.803 -0.139 0.000 0.945 152 Q CB -0.564 28.010 28.738 -0.273 0.000 1.045 152 Q HN 0.706 nan 8.270 nan 0.000 0.511 153 C N 0.291 119.582 119.300 -0.015 0.000 2.906 153 C HA 0.280 4.740 4.460 -0.000 0.000 0.274 153 C C 1.137 176.266 174.990 0.233 0.000 1.257 153 C CA -0.655 58.427 59.018 0.105 0.000 1.695 153 C CB -0.534 27.265 27.740 0.098 0.000 1.958 153 C HN 0.230 nan 8.230 nan 0.000 0.619 154 V N -0.260 119.762 119.914 0.180 0.000 2.994 154 V HA 0.849 4.969 4.120 -0.000 0.000 0.318 154 V C 0.126 176.257 176.094 0.061 0.000 1.085 154 V CA -0.369 62.007 62.300 0.126 0.000 0.998 154 V CB 1.474 33.354 31.823 0.094 0.000 1.063 154 V HN 0.251 nan 8.190 nan 0.000 0.447 155 S N 2.432 118.154 115.700 0.037 0.000 2.713 155 S HA 0.653 5.123 4.470 -0.000 0.000 0.277 155 S C -0.154 174.453 174.600 0.013 0.000 1.168 155 S CA -0.948 57.265 58.200 0.021 0.000 0.994 155 S CB 0.940 64.149 63.200 0.015 0.000 1.054 155 S HN 0.864 nan 8.310 nan 0.000 0.555 156 R N 1.471 121.976 120.500 0.008 0.000 2.371 156 R HA 0.488 4.827 4.340 -0.000 0.000 0.312 156 R C -2.488 173.813 176.300 0.002 0.000 0.980 156 R CA -1.430 54.673 56.100 0.004 0.000 0.867 156 R CB 0.733 31.036 30.300 0.004 0.000 1.163 156 R HN 0.602 nan 8.270 nan 0.000 0.492 157 P HA 0.263 nan 4.420 nan 0.000 0.278 157 P C -2.588 174.709 177.300 -0.005 0.000 1.238 157 P CA -1.628 61.470 63.100 -0.003 0.000 0.794 157 P CB 0.343 32.041 31.700 -0.005 0.000 0.955 158 P HA 0.089 nan 4.420 nan 0.000 0.267 158 P C 0.211 177.498 177.300 -0.023 0.000 1.200 158 P CA 0.350 63.440 63.100 -0.016 0.000 0.772 158 P CB 0.650 32.331 31.700 -0.031 0.000 0.855 159 G N 0.922 109.707 108.800 -0.024 0.000 3.234 159 G HA2 0.693 4.653 3.960 -0.000 0.000 0.159 159 G HA3 0.693 4.653 3.960 -0.000 0.000 0.159 159 G C -0.788 174.092 174.900 -0.033 0.000 1.175 159 G CA -0.369 44.717 45.100 -0.023 0.000 0.900 159 G HN 0.712 nan 8.290 nan 0.000 0.621 160 S N -2.088 113.598 115.700 -0.024 0.000 2.643 160 S HA 0.732 5.202 4.470 -0.000 0.000 0.270 160 S C 0.126 174.713 174.600 -0.021 0.000 1.166 160 S CA 0.067 58.252 58.200 -0.025 0.000 0.815 160 S CB 0.936 64.124 63.200 -0.020 0.000 1.139 160 S HN 1.927 nan 8.310 nan 0.000 0.472 161 A N 0.000 122.805 122.820 -0.025 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 161 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486