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_A 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 1.040 120.843 119.800 0.005 0.000 2.314 2 Q HA 0.574 4.913 4.340 -0.001 0.000 0.259 2 Q C 0.015 176.018 176.000 0.006 0.000 0.951 2 Q CA -0.494 55.313 55.803 0.005 0.000 0.909 2 Q CB 2.015 30.756 28.738 0.005 0.000 1.236 2 Q HN 0.898 nan 8.270 nan 0.000 0.444 3 G N 1.892 110.696 108.800 0.008 0.000 2.539 3 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.258 3 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.258 3 G C -0.220 174.685 174.900 0.008 0.000 1.202 3 G CA -0.386 44.719 45.100 0.008 0.000 0.851 3 G HN 0.652 nan 8.290 nan 0.000 0.556 4 D N 1.931 122.335 120.400 0.008 0.000 2.487 4 D HA -0.001 4.639 4.640 -0.001 0.000 0.243 4 D C -0.927 175.379 176.300 0.010 0.000 1.154 4 D CA -1.188 52.817 54.000 0.008 0.000 0.876 4 D CB 1.695 42.499 40.800 0.008 0.000 1.161 4 D HN 0.048 nan 8.370 nan 0.000 0.478 5 P HA -0.143 nan 4.420 nan 0.000 0.218 5 P C 0.707 178.015 177.300 0.013 0.000 1.148 5 P CA 0.857 63.964 63.100 0.012 0.000 0.822 5 P CB 0.428 32.135 31.700 0.011 0.000 0.784 6 D N -0.410 119.997 120.400 0.013 0.000 2.149 6 D HA -0.068 4.572 4.640 -0.001 0.000 0.201 6 D C 2.135 178.444 176.300 0.015 0.000 0.972 6 D CA 0.771 54.779 54.000 0.014 0.000 0.835 6 D CB -0.441 40.366 40.800 0.012 0.000 0.966 6 D HN 0.001 nan 8.370 nan 0.000 0.476 7 V N 1.242 121.164 119.914 0.013 0.000 2.343 7 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 7 V C 2.593 178.696 176.094 0.015 0.000 1.051 7 V CA 1.167 63.475 62.300 0.013 0.000 1.036 7 V CB -0.374 31.456 31.823 0.010 0.000 0.654 7 V HN 0.159 nan 8.190 nan 0.000 0.451 8 L N -0.823 120.410 121.223 0.015 0.000 2.109 8 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 8 L C 2.516 179.398 176.870 0.020 0.000 1.086 8 L CA 1.419 56.270 54.840 0.017 0.000 0.760 8 L CB -0.588 41.482 42.059 0.017 0.000 0.910 8 L HN 0.221 nan 8.230 nan 0.000 0.437 9 K N 0.002 120.415 120.400 0.021 0.000 2.044 9 K HA -0.245 4.074 4.320 -0.001 0.000 0.210 9 K C 2.076 178.694 176.600 0.031 0.000 1.049 9 K CA 1.656 57.959 56.287 0.026 0.000 0.927 9 K CB -0.340 32.175 32.500 0.026 0.000 0.713 9 K HN 0.102 nan 8.250 nan 0.000 0.443 10 L N 1.368 122.607 121.223 0.027 0.000 2.027 10 L HA -0.141 4.199 4.340 -0.001 0.000 0.206 10 L C 1.907 178.794 176.870 0.028 0.000 1.074 10 L CA 1.470 56.328 54.840 0.031 0.000 0.745 10 L CB -0.378 41.696 42.059 0.024 0.000 0.898 10 L HN 0.130 nan 8.230 nan 0.000 0.433 11 L N -0.066 121.169 121.223 0.020 0.000 2.043 11 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 11 L C 2.456 179.334 176.870 0.013 0.000 1.075 11 L CA 1.485 56.334 54.840 0.015 0.000 0.752 11 L CB -0.951 41.117 42.059 0.015 0.000 0.891 11 L HN 0.429 nan 8.230 nan 0.000 0.432 12 N N -0.318 118.391 118.700 0.015 0.000 2.120 12 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 12 N C 1.758 177.267 175.510 -0.002 0.000 1.024 12 N CA 1.155 54.206 53.050 0.002 0.000 0.852 12 N CB -0.050 38.442 38.487 0.008 0.000 1.003 12 N HN 0.376 nan 8.380 nan 0.000 0.424 13 E N 0.780 121.003 120.200 0.039 0.000 2.077 13 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 13 E C 1.898 178.556 176.600 0.097 0.000 0.989 13 E CA 0.824 57.283 56.400 0.097 0.000 0.800 13 E CB -0.435 29.351 29.700 0.142 0.000 0.746 13 E HN 0.322 nan 8.360 nan 0.000 0.452 14 Q N 0.983 120.822 119.800 0.066 0.000 2.084 14 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 14 Q C 2.146 178.158 176.000 0.020 0.000 0.978 14 Q CA 0.822 56.661 55.803 0.059 0.000 0.844 14 Q CB -0.492 28.264 28.738 0.031 0.000 0.898 14 Q HN 0.246 nan 8.270 nan 0.000 0.426 15 L N -0.087 121.120 121.223 -0.026 0.000 2.043 15 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 15 L C 2.012 178.783 176.870 -0.165 0.000 1.075 15 L CA 2.458 57.245 54.840 -0.090 0.000 0.752 15 L CB -1.138 40.853 42.059 -0.113 0.000 0.891 15 L HN 0.260 nan 8.230 nan 0.000 0.432 16 T N -1.348 113.078 114.554 -0.214 0.000 2.746 16 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 16 T C 2.057 176.526 174.700 -0.386 0.000 1.039 16 T CA 1.545 63.380 62.100 -0.440 0.000 1.142 16 T CB -0.275 68.141 68.868 -0.753 0.000 0.866 16 T HN 0.374 nan 8.240 nan 0.000 0.444 17 S N 0.733 116.391 115.700 -0.071 0.000 2.359 17 S HA -0.130 4.339 4.470 -0.001 0.000 0.224 17 S C 2.177 176.838 174.600 0.101 0.000 1.035 17 S CA 0.997 59.307 58.200 0.182 0.000 1.018 17 S CB -0.258 63.111 63.200 0.283 0.000 0.876 17 S HN 0.509 nan 8.310 nan 0.000 0.448 18 E N 1.184 121.421 120.200 0.062 0.000 2.077 18 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 18 E C 2.111 178.722 176.600 0.019 0.000 0.989 18 E CA 0.765 57.215 56.400 0.084 0.000 0.800 18 E CB -0.513 29.244 29.700 0.095 0.000 0.746 18 E HN 0.487 nan 8.360 nan 0.000 0.452 19 L N 0.878 122.049 121.223 -0.086 0.000 2.201 19 L HA -0.111 4.228 4.340 -0.001 0.000 0.212 19 L C 2.452 179.282 176.870 -0.068 0.000 1.105 19 L CA 1.186 55.954 54.840 -0.119 0.000 0.775 19 L CB -0.526 41.393 42.059 -0.233 0.000 0.913 19 L HN 0.090 nan 8.230 nan 0.000 0.440 20 T N -0.258 114.262 114.554 -0.056 0.000 2.851 20 T HA -0.052 4.298 4.350 -0.001 0.000 0.262 20 T C 2.093 176.811 174.700 0.029 0.000 1.043 20 T CA 1.099 63.194 62.100 -0.007 0.000 1.140 20 T CB -0.154 68.752 68.868 0.064 0.000 0.872 20 T HN 0.402 nan 8.240 nan 0.000 0.446 21 A N 1.325 124.195 122.820 0.083 0.000 1.940 21 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 21 A C 2.249 179.957 177.584 0.206 0.000 1.176 21 A CA 1.252 53.372 52.037 0.138 0.000 0.631 21 A CB -0.885 18.288 19.000 0.290 0.000 0.814 21 A HN 0.513 nan 8.150 nan 0.000 0.446 22 I N 0.065 120.723 120.570 0.146 0.000 2.118 22 I HA -0.324 3.845 4.170 -0.001 0.000 0.241 22 I C 2.195 178.381 176.117 0.115 0.000 1.070 22 I CA 1.704 63.081 61.300 0.128 0.000 1.327 22 I CB -0.498 37.533 38.000 0.051 0.000 1.034 22 I HN 0.302 nan 8.210 nan 0.000 0.405 23 N N 0.244 118.971 118.700 0.045 0.000 2.142 23 N HA -0.212 4.527 4.740 -0.001 0.000 0.186 23 N C 1.764 177.259 175.510 -0.025 0.000 1.023 23 N CA 1.033 54.098 53.050 0.025 0.000 0.852 23 N CB -0.318 38.162 38.487 -0.010 0.000 0.998 23 N HN 0.410 nan 8.380 nan 0.000 0.424 24 Q N -0.750 118.985 119.800 -0.108 0.000 2.016 24 Q HA -0.127 4.212 4.340 -0.001 0.000 0.200 24 Q C 1.472 177.195 176.000 -0.461 0.000 0.978 24 Q CA 1.299 56.891 55.803 -0.350 0.000 0.833 24 Q CB -0.110 28.404 28.738 -0.374 0.000 0.895 24 Q HN 0.376 nan 8.270 nan 0.000 0.427 25 Y N -0.612 119.600 120.300 -0.146 0.000 2.128 25 Y HA -0.253 4.296 4.550 -0.001 0.000 0.284 25 Y C 2.005 177.861 175.900 -0.073 0.000 1.154 25 Y CA 1.534 59.598 58.100 -0.061 0.000 1.149 25 Y CB -0.652 37.794 38.460 -0.023 0.000 0.976 25 Y HN 0.224 nan 8.280 nan 0.000 0.505 26 F N -0.212 119.742 119.950 0.006 0.000 2.095 26 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 26 F C 2.265 178.021 175.800 -0.073 0.000 1.104 26 F CA 1.348 59.303 58.000 -0.074 0.000 1.232 26 F CB -0.632 38.315 39.000 -0.089 0.000 0.987 26 F HN 0.066 nan 8.300 nan 0.000 0.475 27 L N -0.047 121.175 121.223 -0.002 0.000 2.046 27 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 27 L C 2.328 179.127 176.870 -0.119 0.000 1.077 27 L CA 2.055 56.845 54.840 -0.085 0.000 0.747 27 L CB -1.140 40.874 42.059 -0.074 0.000 0.896 27 L HN 0.251 nan 8.230 nan 0.000 0.432 28 H N -1.249 117.746 119.070 -0.126 0.000 2.319 28 H HA -0.162 4.393 4.556 -0.002 0.000 0.299 28 H C 2.446 177.651 175.328 -0.205 0.000 1.092 28 H CA 1.397 57.351 56.048 -0.156 0.000 1.302 28 H CB -0.046 29.672 29.762 -0.074 0.000 1.373 28 H HN 0.587 nan 8.280 nan 0.000 0.497 29 S N 0.746 116.398 115.700 -0.080 0.000 2.368 29 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 29 S C 1.992 176.431 174.600 -0.268 0.000 1.030 29 S CA 0.922 59.018 58.200 -0.173 0.000 0.999 29 S CB 0.016 63.056 63.200 -0.267 0.000 0.844 29 S HN 0.179 nan 8.310 nan 0.000 0.459 30 K N 1.254 121.426 120.400 -0.381 0.000 2.057 30 K HA 0.123 4.442 4.320 -0.001 0.000 0.207 30 K C 2.209 178.622 176.600 -0.311 0.000 1.049 30 K CA 1.494 57.582 56.287 -0.332 0.000 0.931 30 K CB -0.733 31.581 32.500 -0.309 0.000 0.714 30 K HN 0.527 nan 8.250 nan 0.000 0.440 31 M N 0.568 119.937 119.600 -0.385 0.000 2.117 31 M HA -0.191 4.288 4.480 -0.001 0.000 0.262 31 M C 2.275 178.075 176.300 -0.833 0.000 1.065 31 M CA 1.586 56.469 55.300 -0.696 0.000 1.114 31 M CB -0.322 31.794 32.600 -0.807 0.000 1.361 31 M HN 0.135 nan 8.290 nan 0.000 0.408 32 Q N 0.224 119.768 119.800 -0.426 0.000 2.096 32 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 32 Q C 1.791 177.806 176.000 0.025 0.000 0.982 32 Q CA 1.447 57.236 55.803 -0.024 0.000 0.850 32 Q CB -0.153 28.635 28.738 0.084 0.000 0.901 32 Q HN 0.445 nan 8.270 nan 0.000 0.422 33 D N 0.242 120.592 120.400 -0.083 0.000 2.104 33 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 33 D C 1.523 177.772 176.300 -0.084 0.000 0.994 33 D CA 0.910 54.871 54.000 -0.065 0.000 0.830 33 D CB -0.245 40.498 40.800 -0.095 0.000 0.959 33 D HN 0.248 nan 8.370 nan 0.000 0.452 34 N N -0.316 118.288 118.700 -0.160 0.000 2.364 34 N HA -0.146 4.593 4.740 -0.001 0.000 0.183 34 N C 1.354 176.860 175.510 -0.005 0.000 1.022 34 N CA 0.538 53.513 53.050 -0.124 0.000 0.883 34 N CB 0.023 38.395 38.487 -0.193 0.000 0.965 34 N HN 0.333 nan 8.380 nan 0.000 0.438 35 W N -0.003 121.215 121.300 -0.138 0.000 3.139 35 W HA 0.239 4.898 4.660 -0.001 0.000 0.260 35 W C 1.584 177.785 176.519 -0.531 0.000 1.312 35 W CA 0.714 57.897 57.345 -0.271 0.000 1.606 35 W CB -0.488 28.858 29.460 -0.190 0.000 1.118 35 W HN 0.143 nan 8.180 nan 0.000 0.675 36 G N -0.648 108.037 108.800 -0.191 0.000 2.176 36 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.232 36 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.232 36 G C 0.025 174.772 174.900 -0.254 0.000 0.986 36 G CA -0.372 44.572 45.100 -0.259 0.000 0.643 36 G HN 0.049 nan 8.290 nan 0.000 0.522 37 F N 3.124 123.148 119.950 0.124 0.000 2.659 37 F HA 0.349 4.875 4.527 -0.002 0.000 0.360 37 F C 2.099 177.937 175.800 0.063 0.000 1.218 37 F CA 0.408 58.466 58.000 0.097 0.000 1.317 37 F CB -0.232 38.850 39.000 0.136 0.000 1.697 37 F HN 0.167 nan 8.300 nan 0.000 0.637 38 T N -3.179 111.469 114.554 0.157 0.000 2.857 38 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 38 T C 1.760 176.523 174.700 0.104 0.000 1.048 38 T CA 0.918 63.074 62.100 0.094 0.000 1.139 38 T CB 0.038 68.935 68.868 0.047 0.000 0.874 38 T HN 0.175 nan 8.240 nan 0.000 0.455 39 E N 1.408 121.680 120.200 0.119 0.000 2.051 39 E HA -0.031 4.318 4.350 -0.001 0.000 0.192 39 E C 2.157 178.834 176.600 0.129 0.000 0.991 39 E CA 0.766 57.228 56.400 0.102 0.000 0.799 39 E CB -0.772 28.977 29.700 0.081 0.000 0.748 39 E HN 0.449 nan 8.360 nan 0.000 0.449 40 L N 0.784 122.108 121.223 0.167 0.000 2.083 40 L HA -0.053 4.286 4.340 -0.001 0.000 0.209 40 L C 2.114 179.098 176.870 0.190 0.000 1.083 40 L CA 1.944 56.904 54.840 0.200 0.000 0.752 40 L CB -0.655 41.525 42.059 0.202 0.000 0.899 40 L HN 0.058 nan 8.230 nan 0.000 0.433 41 A N -0.880 122.027 122.820 0.144 0.000 1.933 41 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 41 A C 2.200 179.799 177.584 0.025 0.000 1.175 41 A CA 1.750 53.826 52.037 0.066 0.000 0.628 41 A CB -0.604 18.407 19.000 0.018 0.000 0.814 41 A HN 0.591 nan 8.150 nan 0.000 0.444 42 E N -1.414 118.815 120.200 0.049 0.000 2.085 42 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 42 E C 2.065 178.669 176.600 0.006 0.000 0.994 42 E CA 1.165 57.580 56.400 0.025 0.000 0.801 42 E CB -0.241 29.487 29.700 0.046 0.000 0.743 42 E HN 0.778 nan 8.360 nan 0.000 0.453 43 H N -0.062 118.997 119.070 -0.020 0.000 2.357 43 H HA -0.055 4.500 4.556 -0.001 0.000 0.301 43 H C 1.861 177.127 175.328 -0.104 0.000 1.082 43 H CA 1.779 57.783 56.048 -0.074 0.000 1.342 43 H CB 0.210 29.933 29.762 -0.065 0.000 1.389 43 H HN 0.120 nan 8.280 nan 0.000 0.511 44 T N 1.003 115.622 114.554 0.109 0.000 2.788 44 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 44 T C 2.134 176.746 174.700 -0.146 0.000 1.044 44 T CA 1.043 63.188 62.100 0.074 0.000 1.139 44 T CB -0.039 68.936 68.868 0.179 0.000 0.867 44 T HN 0.324 nan 8.240 nan 0.000 0.454 45 R N 0.959 121.338 120.500 -0.201 0.000 2.083 45 R HA -0.082 4.257 4.340 -0.001 0.000 0.237 45 R C 2.661 178.671 176.300 -0.482 0.000 1.137 45 R CA 1.549 57.429 56.100 -0.366 0.000 0.951 45 R CB -0.528 29.593 30.300 -0.299 0.000 0.851 45 R HN 0.389 nan 8.270 nan 0.000 0.434 46 A N 1.231 123.860 122.820 -0.318 0.000 1.908 46 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 46 A C 1.906 179.279 177.584 -0.351 0.000 1.181 46 A CA 1.739 53.634 52.037 -0.237 0.000 0.627 46 A CB -0.493 18.352 19.000 -0.258 0.000 0.818 46 A HN 0.527 nan 8.150 nan 0.000 0.445 47 E N -0.573 119.300 120.200 -0.544 0.000 2.097 47 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 47 E C 2.278 178.469 176.600 -0.682 0.000 1.000 47 E CA 1.316 57.240 56.400 -0.794 0.000 0.804 47 E CB -0.275 28.712 29.700 -1.188 0.000 0.740 47 E HN 0.580 nan 8.360 nan 0.000 0.454 48 S N -0.124 115.273 115.700 -0.505 0.000 2.359 48 S HA -0.164 4.305 4.470 -0.001 0.000 0.224 48 S C 1.670 176.185 174.600 -0.141 0.000 1.035 48 S CA 1.128 59.186 58.200 -0.235 0.000 1.018 48 S CB -0.209 62.898 63.200 -0.155 0.000 0.876 48 S HN 0.169 nan 8.310 nan 0.000 0.448 49 F N 1.711 121.618 119.950 -0.072 0.000 2.234 49 F HA 0.114 4.640 4.527 -0.000 0.000 0.299 49 F C 2.492 178.216 175.800 -0.125 0.000 1.087 49 F CA 0.691 58.649 58.000 -0.070 0.000 1.340 49 F CB -0.883 38.083 39.000 -0.056 0.000 1.031 49 F HN 0.305 nan 8.300 nan 0.000 0.500 50 E N 0.129 120.317 120.200 -0.020 0.000 2.110 50 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 50 E C 2.078 178.449 176.600 -0.381 0.000 0.988 50 E CA 1.087 57.376 56.400 -0.184 0.000 0.804 50 E CB 0.076 29.688 29.700 -0.146 0.000 0.745 50 E HN 0.304 nan 8.360 nan 0.000 0.458 51 E N 0.152 120.231 120.200 -0.203 0.000 2.072 51 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 51 E C 2.058 178.658 176.600 0.001 0.000 0.985 51 E CA 0.855 57.205 56.400 -0.084 0.000 0.801 51 E CB -0.256 29.499 29.700 0.092 0.000 0.750 51 E HN 0.382 nan 8.360 nan 0.000 0.452 52 M N 0.270 119.893 119.600 0.037 0.000 2.108 52 M HA -0.186 4.293 4.480 -0.001 0.000 0.261 52 M C 2.341 178.679 176.300 0.062 0.000 1.066 52 M CA 1.579 56.923 55.300 0.073 0.000 1.107 52 M CB -0.286 32.392 32.600 0.131 0.000 1.356 52 M HN -0.009 nan 8.290 nan 0.000 0.406 53 R N -0.912 119.605 120.500 0.029 0.000 2.081 53 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 53 R C 1.985 178.369 176.300 0.140 0.000 1.131 53 R CA 1.536 57.665 56.100 0.050 0.000 0.960 53 R CB -0.693 29.619 30.300 0.020 0.000 0.856 53 R HN 0.596 nan 8.270 nan 0.000 0.436 54 H N -0.007 119.090 119.070 0.045 0.000 2.290 54 H HA -0.125 4.430 4.556 -0.002 0.000 0.298 54 H C 2.259 177.603 175.328 0.027 0.000 1.087 54 H CA 0.806 56.874 56.048 0.034 0.000 1.291 54 H CB -0.046 29.740 29.762 0.040 0.000 1.369 54 H HN 0.326 nan 8.280 nan 0.000 0.492 55 A N 1.071 123.988 122.820 0.161 0.000 1.917 55 A HA -0.292 4.028 4.320 -0.001 0.000 0.219 55 A C 2.224 179.866 177.584 0.096 0.000 1.182 55 A CA 2.105 54.184 52.037 0.071 0.000 0.633 55 A CB -0.557 18.451 19.000 0.013 0.000 0.819 55 A HN 0.616 nan 8.150 nan 0.000 0.448 56 E N -0.951 119.315 120.200 0.109 0.000 2.047 56 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 56 E C 1.999 178.651 176.600 0.086 0.000 0.987 56 E CA 1.588 58.051 56.400 0.106 0.000 0.799 56 E CB -0.272 29.476 29.700 0.080 0.000 0.752 56 E HN 0.520 nan 8.360 nan 0.000 0.449 57 T N 1.478 116.081 114.554 0.082 0.000 2.635 57 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 57 T C 1.910 176.640 174.700 0.049 0.000 1.040 57 T CA 1.795 63.932 62.100 0.061 0.000 1.156 57 T CB -0.319 68.587 68.868 0.063 0.000 0.863 57 T HN 0.192 nan 8.240 nan 0.000 0.430 58 I N 1.068 121.668 120.570 0.050 0.000 2.163 58 I HA -0.209 3.960 4.170 -0.001 0.000 0.243 58 I C 2.757 178.907 176.117 0.054 0.000 1.085 58 I CA 1.247 62.569 61.300 0.037 0.000 1.347 58 I CB -0.750 37.263 38.000 0.023 0.000 1.044 58 I HN 0.268 nan 8.210 nan 0.000 0.408 59 T N -0.010 114.597 114.554 0.088 0.000 2.635 59 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 59 T C 1.631 176.376 174.700 0.076 0.000 1.040 59 T CA 1.714 63.889 62.100 0.126 0.000 1.156 59 T CB -0.395 68.603 68.868 0.215 0.000 0.863 59 T HN 0.346 nan 8.240 nan 0.000 0.430 60 D N 0.441 120.876 120.400 0.058 0.000 2.116 60 D HA -0.127 4.512 4.640 -0.001 0.000 0.193 60 D C 2.447 178.764 176.300 0.028 0.000 0.998 60 D CA 1.247 55.268 54.000 0.035 0.000 0.836 60 D CB -0.190 40.627 40.800 0.030 0.000 0.951 60 D HN 0.100 nan 8.370 nan 0.000 0.449 61 R N 0.933 121.449 120.500 0.028 0.000 2.073 61 R HA -0.052 4.287 4.340 -0.001 0.000 0.234 61 R C 2.447 178.760 176.300 0.022 0.000 1.134 61 R CA 0.870 56.982 56.100 0.021 0.000 0.952 61 R CB -0.849 29.461 30.300 0.017 0.000 0.850 61 R HN 0.223 nan 8.270 nan 0.000 0.433 62 I N 0.161 120.749 120.570 0.031 0.000 2.194 62 I HA -0.334 3.835 4.170 -0.001 0.000 0.246 62 I C 2.114 178.247 176.117 0.027 0.000 1.093 62 I CA 1.390 62.709 61.300 0.032 0.000 1.355 62 I CB -0.314 37.714 38.000 0.045 0.000 1.046 62 I HN 0.180 nan 8.210 nan 0.000 0.413 63 L N 0.026 121.266 121.223 0.027 0.000 2.027 63 L HA -0.212 4.127 4.340 -0.001 0.000 0.206 63 L C 2.568 179.444 176.870 0.011 0.000 1.074 63 L CA 1.146 55.996 54.840 0.017 0.000 0.745 63 L CB -0.424 41.643 42.059 0.013 0.000 0.898 63 L HN 0.307 nan 8.230 nan 0.000 0.433 64 L N -0.168 121.062 121.223 0.012 0.000 2.127 64 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 64 L C 1.908 178.783 176.870 0.008 0.000 1.089 64 L CA 1.248 56.093 54.840 0.008 0.000 0.757 64 L CB 0.029 42.094 42.059 0.009 0.000 0.899 64 L HN 0.272 nan 8.230 nan 0.000 0.434 65 L N -0.437 120.792 121.223 0.011 0.000 2.629 65 L HA 0.060 4.399 4.340 -0.001 0.000 0.230 65 L C 0.045 176.921 176.870 0.010 0.000 1.151 65 L CA -0.164 54.682 54.840 0.010 0.000 0.924 65 L CB -0.324 41.742 42.059 0.011 0.000 1.137 65 L HN 0.229 nan 8.230 nan 0.000 0.457 66 D N 0.425 120.830 120.400 0.009 0.000 2.837 66 D HA -0.141 4.498 4.640 -0.001 0.000 0.230 66 D C 0.703 177.009 176.300 0.010 0.000 1.152 66 D CA 1.119 55.124 54.000 0.008 0.000 0.736 66 D CB -0.991 39.812 40.800 0.006 0.000 1.084 66 D HN 0.503 nan 8.370 nan 0.000 0.429 67 G N -0.823 107.985 108.800 0.015 0.000 2.531 67 G HA2 0.644 4.603 3.960 -0.001 0.000 0.313 67 G HA3 0.644 4.603 3.960 -0.001 0.000 0.313 67 G C -0.201 174.712 174.900 0.022 0.000 1.238 67 G CA -0.800 44.311 45.100 0.018 0.000 0.994 67 G HN 0.132 nan 8.290 nan 0.000 0.493 68 L N 1.564 122.803 121.223 0.026 0.000 2.295 68 L HA 0.326 4.665 4.340 -0.001 0.000 0.281 68 L C -2.150 174.753 176.870 0.055 0.000 1.018 68 L CA -1.559 53.301 54.840 0.033 0.000 0.841 68 L CB 2.094 44.169 42.059 0.026 0.000 1.218 68 L HN 0.254 nan 8.230 nan 0.000 0.424 69 P HA 0.024 nan 4.420 nan 0.000 0.271 69 P C -0.676 176.738 177.300 0.189 0.000 1.226 69 P CA -0.219 62.971 63.100 0.150 0.000 0.765 69 P CB 0.478 32.327 31.700 0.248 0.000 0.835 70 N N 2.709 121.473 118.700 0.107 0.000 2.439 70 N HA 0.050 4.789 4.740 -0.001 0.000 0.243 70 N C -0.401 175.131 175.510 0.037 0.000 1.088 70 N CA -0.073 53.017 53.050 0.067 0.000 0.940 70 N CB -0.029 38.453 38.487 -0.008 0.000 1.180 70 N HN 0.293 nan 8.380 nan 0.000 0.505 71 Y N 1.458 121.734 120.300 -0.039 0.000 2.468 71 Y HA 0.104 4.653 4.550 -0.002 0.000 0.268 71 Y C 1.840 177.711 175.900 -0.048 0.000 1.177 71 Y CA 0.016 58.091 58.100 -0.043 0.000 1.265 71 Y CB 0.512 38.953 38.460 -0.031 0.000 1.103 71 Y HN 0.548 nan 8.280 nan 0.000 0.522 72 Q N 0.698 120.526 119.800 0.046 0.000 2.297 72 Q HA 0.071 4.410 4.340 -0.001 0.000 0.203 72 Q C 0.773 176.750 176.000 -0.038 0.000 0.931 72 Q CA 0.410 56.221 55.803 0.014 0.000 0.885 72 Q CB 0.403 29.152 28.738 0.017 0.000 0.991 72 Q HN 0.195 nan 8.270 nan 0.000 0.498 73 R N 0.462 120.910 120.500 -0.087 0.000 2.349 73 R HA 0.469 4.808 4.340 -0.001 0.000 0.299 73 R C -1.180 174.992 176.300 -0.215 0.000 1.027 73 R CA -0.244 55.780 56.100 -0.128 0.000 0.958 73 R CB 0.411 30.627 30.300 -0.139 0.000 1.047 73 R HN 0.203 nan 8.270 nan 0.000 0.468 74 L N 4.225 125.341 121.223 -0.178 0.000 2.354 74 L HA 0.499 4.838 4.340 -0.001 0.000 0.269 74 L C -0.572 176.218 176.870 -0.132 0.000 1.005 74 L CA -1.014 53.701 54.840 -0.209 0.000 0.819 74 L CB 1.466 43.472 42.059 -0.088 0.000 1.311 74 L HN 0.528 nan 8.230 nan 0.000 0.423 75 F N -0.248 119.696 119.950 -0.010 0.000 2.284 75 F HA 0.241 4.767 4.527 -0.001 0.000 0.297 75 F C 1.052 176.848 175.800 -0.006 0.000 1.215 75 F CA -0.696 57.301 58.000 -0.005 0.000 1.120 75 F CB 0.457 39.457 39.000 -0.000 0.000 1.426 75 F HN 0.270 nan 8.300 nan 0.000 0.514 76 S N 1.314 117.153 115.700 0.232 0.000 2.488 76 S HA 0.288 4.757 4.470 -0.001 0.000 0.278 76 S C -0.125 174.525 174.600 0.084 0.000 1.259 76 S CA -0.510 57.757 58.200 0.112 0.000 1.061 76 S CB -0.300 62.943 63.200 0.071 0.000 0.910 76 S HN 0.286 nan 8.310 nan 0.000 0.491 77 L N 4.670 125.922 121.223 0.049 0.000 2.453 77 L HA 0.222 4.561 4.340 -0.001 0.000 0.272 77 L C 0.723 177.606 176.870 0.022 0.000 1.182 77 L CA 0.204 55.052 54.840 0.015 0.000 0.858 77 L CB 0.258 42.310 42.059 -0.012 0.000 1.120 77 L HN 0.476 nan 8.230 nan 0.000 0.474 78 R N 3.144 123.656 120.500 0.021 0.000 2.239 78 R HA 0.402 4.741 4.340 -0.001 0.000 0.332 78 R C -1.149 175.218 176.300 0.111 0.000 0.988 78 R CA -0.607 55.528 56.100 0.059 0.000 0.859 78 R CB 1.270 31.609 30.300 0.066 0.000 1.148 78 R HN 0.297 nan 8.270 nan 0.000 0.482 79 V N 3.145 123.130 119.914 0.117 0.000 2.304 79 V HA 0.306 4.425 4.120 -0.001 0.000 0.269 79 V C 0.864 177.077 176.094 0.198 0.000 1.036 79 V CA -0.738 61.675 62.300 0.188 0.000 0.840 79 V CB 1.184 33.061 31.823 0.090 0.000 1.036 79 V HN 0.912 nan 8.190 nan 0.000 0.466 80 G N 3.347 112.283 108.800 0.227 0.000 2.527 80 G HA2 0.346 4.305 3.960 -0.001 0.000 0.248 80 G HA3 0.346 4.305 3.960 -0.001 0.000 0.248 80 G C 0.401 175.400 174.900 0.165 0.000 1.231 80 G CA -0.296 44.853 45.100 0.083 0.000 0.838 80 G HN 0.601 nan 8.290 nan 0.000 0.570 81 Q N -0.371 119.526 119.800 0.160 0.000 2.247 81 Q HA 0.119 4.458 4.340 -0.001 0.000 0.204 81 Q C 0.945 177.026 176.000 0.134 0.000 0.872 81 Q CA 0.265 56.222 55.803 0.256 0.000 0.951 81 Q CB 0.441 29.266 28.738 0.145 0.000 1.099 81 Q HN 0.739 nan 8.270 nan 0.000 0.501 82 T N -4.340 110.252 114.554 0.062 0.000 2.864 82 T HA 0.500 4.849 4.350 -0.001 0.000 0.299 82 T C 0.971 175.628 174.700 -0.072 0.000 1.166 82 T CA -0.753 61.261 62.100 -0.142 0.000 1.007 82 T CB 0.766 69.543 68.868 -0.152 0.000 1.219 82 T HN -0.062 nan 8.240 nan 0.000 0.506 83 L N 0.434 121.562 121.223 -0.158 0.000 2.012 83 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 83 L C 3.114 179.734 176.870 -0.417 0.000 1.073 83 L CA 1.814 56.459 54.840 -0.326 0.000 0.748 83 L CB -0.536 41.289 42.059 -0.391 0.000 0.891 83 L HN 0.790 nan 8.230 nan 0.000 0.431 84 R N 0.587 120.962 120.500 -0.208 0.000 2.083 84 R HA -0.220 4.119 4.340 -0.001 0.000 0.237 84 R C 2.133 178.392 176.300 -0.068 0.000 1.137 84 R CA 1.885 57.934 56.100 -0.085 0.000 0.951 84 R CB -0.195 30.062 30.300 -0.072 0.000 0.851 84 R HN 0.358 nan 8.270 nan 0.000 0.434 85 E N 0.023 120.170 120.200 -0.089 0.000 2.110 85 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 85 E C 2.227 178.764 176.600 -0.104 0.000 0.988 85 E CA 1.555 57.920 56.400 -0.059 0.000 0.804 85 E CB 0.058 29.739 29.700 -0.032 0.000 0.745 85 E HN 0.505 nan 8.360 nan 0.000 0.458 86 Q N -0.436 119.209 119.800 -0.259 0.000 2.050 86 Q HA -0.180 4.160 4.340 -0.001 0.000 0.202 86 Q C 2.019 177.875 176.000 -0.239 0.000 0.980 86 Q CA 1.366 56.854 55.803 -0.525 0.000 0.840 86 Q CB -0.165 28.076 28.738 -0.829 0.000 0.898 86 Q HN 0.258 nan 8.270 nan 0.000 0.424 87 F N 1.252 121.132 119.950 -0.116 0.000 2.126 87 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 87 F C 2.098 177.878 175.800 -0.033 0.000 1.096 87 F CA 1.262 59.222 58.000 -0.066 0.000 1.255 87 F CB -0.548 38.378 39.000 -0.122 0.000 0.997 87 F HN 0.128 nan 8.300 nan 0.000 0.479 88 E N -0.215 120.073 120.200 0.147 0.000 2.106 88 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 88 E C 2.417 179.074 176.600 0.096 0.000 0.984 88 E CA 0.959 57.420 56.400 0.101 0.000 0.806 88 E CB -0.313 29.423 29.700 0.059 0.000 0.750 88 E HN 0.322 nan 8.360 nan 0.000 0.458 89 A N 1.659 124.526 122.820 0.079 0.000 1.877 89 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 89 A C 1.705 179.346 177.584 0.095 0.000 1.186 89 A CA 1.797 53.893 52.037 0.099 0.000 0.620 89 A CB -0.339 18.751 19.000 0.150 0.000 0.822 89 A HN 0.108 nan 8.150 nan 0.000 0.443 90 D N -0.571 119.889 120.400 0.100 0.000 2.149 90 D HA -0.082 4.557 4.640 -0.001 0.000 0.201 90 D C 1.839 178.193 176.300 0.089 0.000 0.972 90 D CA 1.034 55.037 54.000 0.005 0.000 0.835 90 D CB -0.335 40.454 40.800 -0.019 0.000 0.966 90 D HN 0.354 nan 8.370 nan 0.000 0.476 91 L N 1.084 122.385 121.223 0.129 0.000 2.083 91 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 91 L C 2.134 179.100 176.870 0.161 0.000 1.083 91 L CA 1.460 56.368 54.840 0.114 0.000 0.752 91 L CB -0.511 41.627 42.059 0.131 0.000 0.899 91 L HN -0.058 nan 8.230 nan 0.000 0.433 92 A N 0.291 123.205 122.820 0.157 0.000 1.902 92 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 92 A C 2.202 179.868 177.584 0.137 0.000 1.181 92 A CA 2.010 54.145 52.037 0.164 0.000 0.623 92 A CB -1.015 18.045 19.000 0.100 0.000 0.818 92 A HN 0.662 nan 8.150 nan 0.000 0.443 93 I N -3.233 117.393 120.570 0.094 0.000 2.546 93 I HA -0.088 4.081 4.170 -0.001 0.000 0.255 93 I C 1.761 177.945 176.117 0.113 0.000 1.163 93 I CA 1.296 62.653 61.300 0.093 0.000 1.457 93 I CB -0.580 37.470 38.000 0.084 0.000 1.092 93 I HN 0.099 nan 8.210 nan 0.000 0.434 94 E N 1.255 121.513 120.200 0.097 0.000 2.106 94 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 94 E C 2.097 178.689 176.600 -0.014 0.000 0.984 94 E CA 1.467 57.899 56.400 0.053 0.000 0.806 94 E CB -0.464 29.253 29.700 0.028 0.000 0.750 94 E HN 0.600 nan 8.360 nan 0.000 0.458 95 Y N 1.686 122.031 120.300 0.075 0.000 2.224 95 Y HA -0.128 4.421 4.550 -0.001 0.000 0.289 95 Y C 2.250 178.168 175.900 0.029 0.000 1.146 95 Y CA 1.141 59.268 58.100 0.045 0.000 1.182 95 Y CB -0.207 38.271 38.460 0.030 0.000 0.983 95 Y HN 0.132 nan 8.280 nan 0.000 0.524 96 E N -0.796 119.510 120.200 0.177 0.000 2.110 96 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 96 E C 2.260 178.910 176.600 0.083 0.000 0.988 96 E CA 1.352 57.805 56.400 0.088 0.000 0.804 96 E CB -0.235 29.477 29.700 0.021 0.000 0.745 96 E HN 0.211 nan 8.360 nan 0.000 0.458 97 V N 1.066 121.037 119.914 0.096 0.000 2.295 97 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 97 V C 2.220 178.353 176.094 0.065 0.000 1.049 97 V CA 1.329 63.679 62.300 0.082 0.000 1.024 97 V CB -0.377 31.498 31.823 0.088 0.000 0.648 97 V HN 0.196 nan 8.190 nan 0.000 0.447 98 L N 0.009 121.277 121.223 0.075 0.000 1.990 98 L HA -0.255 4.084 4.340 -0.001 0.000 0.213 98 L C 2.474 179.391 176.870 0.078 0.000 1.072 98 L CA 2.099 56.988 54.840 0.082 0.000 0.755 98 L CB -0.849 41.293 42.059 0.138 0.000 0.889 98 L HN 0.380 nan 8.230 nan 0.000 0.432 99 E N -1.286 118.967 120.200 0.088 0.000 2.130 99 E HA -0.278 4.072 4.350 -0.001 0.000 0.196 99 E C 2.364 178.986 176.600 0.038 0.000 0.998 99 E CA 1.319 57.753 56.400 0.055 0.000 0.806 99 E CB -0.139 29.586 29.700 0.042 0.000 0.738 99 E HN 0.345 nan 8.360 nan 0.000 0.459 100 R N 0.559 121.083 120.500 0.040 0.000 2.062 100 R HA -0.030 4.309 4.340 -0.001 0.000 0.226 100 R C 2.245 178.564 176.300 0.031 0.000 1.125 100 R CA 0.725 56.846 56.100 0.036 0.000 0.966 100 R CB -0.027 30.302 30.300 0.048 0.000 0.861 100 R HN 0.160 nan 8.270 nan 0.000 0.433 101 L N 0.591 121.832 121.223 0.030 0.000 2.240 101 L HA -0.051 4.288 4.340 -0.001 0.000 0.211 101 L C 2.355 179.234 176.870 0.014 0.000 1.106 101 L CA 0.977 55.827 54.840 0.017 0.000 0.793 101 L CB -0.266 41.796 42.059 0.005 0.000 0.927 101 L HN 0.172 nan 8.230 nan 0.000 0.446 102 K N 0.394 120.807 120.400 0.022 0.000 1.985 102 K HA -0.145 4.174 4.320 -0.001 0.000 0.210 102 K C -0.332 176.277 176.600 0.015 0.000 1.047 102 K CA 1.636 57.935 56.287 0.020 0.000 0.932 102 K CB -1.009 31.508 32.500 0.028 0.000 0.716 102 K HN 0.274 nan 8.250 nan 0.000 0.439 103 P HA -0.058 nan 4.420 nan 0.000 0.222 103 P C 1.373 178.680 177.300 0.012 0.000 1.153 103 P CA 1.348 64.455 63.100 0.012 0.000 0.798 103 P CB -0.146 31.561 31.700 0.012 0.000 0.796 104 G N 0.921 109.729 108.800 0.013 0.000 2.476 104 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 104 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 104 G C 1.602 176.507 174.900 0.007 0.000 1.164 104 G CA 0.830 45.937 45.100 0.012 0.000 0.768 104 G HN 0.242 nan 8.290 nan 0.000 0.560 105 I N 0.251 120.824 120.570 0.005 0.000 2.179 105 I HA -0.167 4.003 4.170 -0.001 0.000 0.242 105 I C 2.829 178.948 176.117 0.003 0.000 1.088 105 I CA 0.605 61.906 61.300 0.001 0.000 1.357 105 I CB -0.234 37.766 38.000 -0.001 0.000 1.051 105 I HN 0.047 nan 8.210 nan 0.000 0.409 106 V N 0.700 120.617 119.914 0.005 0.000 2.392 106 V HA -0.299 3.820 4.120 -0.001 0.000 0.249 106 V C 2.350 178.447 176.094 0.005 0.000 1.059 106 V CA 1.936 64.239 62.300 0.005 0.000 1.051 106 V CB -0.576 31.250 31.823 0.006 0.000 0.658 106 V HN 0.416 nan 8.190 nan 0.000 0.455 107 L N -0.524 120.703 121.223 0.007 0.000 2.017 107 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 107 L C 2.512 179.386 176.870 0.006 0.000 1.073 107 L CA 2.138 56.983 54.840 0.007 0.000 0.745 107 L CB -0.471 41.594 42.059 0.009 0.000 0.894 107 L HN 0.354 nan 8.230 nan 0.000 0.432 108 C N -0.090 119.213 119.300 0.006 0.000 2.401 108 C HA -0.185 4.274 4.460 -0.001 0.000 0.276 108 C C 2.814 177.806 174.990 0.004 0.000 1.233 108 C CA 1.185 60.206 59.018 0.004 0.000 1.753 108 C CB -1.256 26.485 27.740 0.003 0.000 2.029 108 C HN 0.502 nan 8.230 nan 0.000 0.478 109 R N 0.249 120.751 120.500 0.003 0.000 2.115 109 R HA -0.098 4.241 4.340 -0.001 0.000 0.226 109 R C 2.284 178.586 176.300 0.003 0.000 1.100 109 R CA 1.010 57.111 56.100 0.003 0.000 0.980 109 R CB -0.332 29.969 30.300 0.002 0.000 0.875 109 R HN 0.669 nan 8.270 nan 0.000 0.445 110 E N 0.979 121.182 120.200 0.004 0.000 2.072 110 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 110 E C 1.110 177.712 176.600 0.004 0.000 0.985 110 E CA 0.970 57.373 56.400 0.004 0.000 0.801 110 E CB 0.265 29.967 29.700 0.005 0.000 0.750 110 E HN -0.020 nan 8.360 nan 0.000 0.452 111 K N 0.514 120.917 120.400 0.005 0.000 2.574 111 K HA -0.083 4.236 4.320 -0.001 0.000 0.193 111 K C 0.374 176.977 176.600 0.004 0.000 1.035 111 K CA 0.594 56.883 56.287 0.005 0.000 0.982 111 K CB -0.096 32.408 32.500 0.006 0.000 0.795 111 K HN 0.322 nan 8.250 nan 0.000 0.491 112 Q N 0.211 120.013 119.800 0.004 0.000 2.503 112 Q HA -0.185 4.154 4.340 -0.001 0.000 0.267 112 Q C -0.486 175.515 176.000 0.003 0.000 1.030 112 Q CA 0.781 56.586 55.803 0.003 0.000 1.041 112 Q CB -1.551 27.189 28.738 0.003 0.000 1.406 112 Q HN 0.192 nan 8.270 nan 0.000 0.524 113 D N -0.463 119.939 120.400 0.003 0.000 2.622 113 D HA 0.470 5.109 4.640 -0.001 0.000 0.262 113 D C 0.885 177.186 176.300 0.002 0.000 1.189 113 D CA 0.532 54.533 54.000 0.003 0.000 0.985 113 D CB 0.360 41.162 40.800 0.004 0.000 0.994 113 D HN 0.284 nan 8.370 nan 0.000 0.513 114 A N 1.696 124.517 122.820 0.001 0.000 1.972 114 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 114 A C 2.072 179.656 177.584 -0.000 0.000 1.169 114 A CA 1.530 53.567 52.037 0.000 0.000 0.635 114 A CB -0.332 18.668 19.000 0.001 0.000 0.810 114 A HN 0.468 nan 8.150 nan 0.000 0.446 115 T N 0.035 114.590 114.554 0.000 0.000 2.708 115 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 115 T C 2.231 176.930 174.700 -0.001 0.000 1.037 115 T CA 1.711 63.811 62.100 -0.000 0.000 1.146 115 T CB -0.372 68.497 68.868 0.001 0.000 0.865 115 T HN 0.477 nan 8.240 nan 0.000 0.435 116 S N 1.360 117.060 115.700 -0.000 0.000 2.383 116 S HA -0.049 4.420 4.470 -0.001 0.000 0.229 116 S C 2.539 177.136 174.600 -0.005 0.000 1.030 116 S CA 0.957 59.157 58.200 -0.001 0.000 1.002 116 S CB -0.523 62.678 63.200 0.002 0.000 0.829 116 S HN 0.597 nan 8.310 nan 0.000 0.467 117 A N 1.724 124.541 122.820 -0.004 0.000 1.898 117 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 117 A C 2.149 179.726 177.584 -0.010 0.000 1.181 117 A CA 1.166 53.200 52.037 -0.006 0.000 0.620 117 A CB -0.414 18.584 19.000 -0.003 0.000 0.819 117 A HN 0.395 nan 8.150 nan 0.000 0.442 118 R N -1.093 119.402 120.500 -0.009 0.000 2.096 118 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 118 R C 2.099 178.388 176.300 -0.018 0.000 1.127 118 R CA 1.329 57.423 56.100 -0.011 0.000 0.968 118 R CB -0.509 29.787 30.300 -0.007 0.000 0.861 118 R HN 0.497 nan 8.270 nan 0.000 0.440 119 L N 1.066 122.279 121.223 -0.017 0.000 2.012 119 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 119 L C 1.795 178.637 176.870 -0.047 0.000 1.073 119 L CA 1.766 56.590 54.840 -0.026 0.000 0.748 119 L CB -0.385 41.664 42.059 -0.017 0.000 0.891 119 L HN 0.142 nan 8.230 nan 0.000 0.431 120 L N -0.908 120.291 121.223 -0.040 0.000 2.217 120 L HA -0.135 4.205 4.340 -0.001 0.000 0.211 120 L C 2.455 179.292 176.870 -0.055 0.000 1.107 120 L CA 0.962 55.770 54.840 -0.052 0.000 0.783 120 L CB -0.544 41.497 42.059 -0.031 0.000 0.919 120 L HN 0.342 nan 8.230 nan 0.000 0.442 121 E N -0.113 120.064 120.200 -0.038 0.000 2.077 121 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 121 E C 2.233 178.806 176.600 -0.045 0.000 0.989 121 E CA 1.120 57.500 56.400 -0.033 0.000 0.800 121 E CB -0.003 29.685 29.700 -0.020 0.000 0.746 121 E HN 0.447 nan 8.360 nan 0.000 0.452 122 Q N 0.409 120.179 119.800 -0.050 0.000 2.050 122 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 122 Q C 2.114 178.051 176.000 -0.105 0.000 0.980 122 Q CA 1.250 57.020 55.803 -0.055 0.000 0.840 122 Q CB -0.017 28.699 28.738 -0.037 0.000 0.898 122 Q HN 0.288 nan 8.270 nan 0.000 0.424 123 I N -0.183 120.281 120.570 -0.178 0.000 2.179 123 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 123 I C 2.066 178.062 176.117 -0.202 0.000 1.088 123 I CA 0.585 61.683 61.300 -0.337 0.000 1.357 123 I CB -0.243 37.505 38.000 -0.420 0.000 1.051 123 I HN 0.273 nan 8.210 nan 0.000 0.409 124 L N 1.139 122.291 121.223 -0.118 0.000 2.013 124 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 124 L C 2.559 179.392 176.870 -0.062 0.000 1.073 124 L CA 2.303 57.101 54.840 -0.069 0.000 0.753 124 L CB -0.995 41.041 42.059 -0.038 0.000 0.890 124 L HN 0.237 nan 8.230 nan 0.000 0.432 125 A N -0.772 122.015 122.820 -0.055 0.000 1.883 125 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 125 A C 1.977 179.526 177.584 -0.058 0.000 1.186 125 A CA 1.969 53.982 52.037 -0.040 0.000 0.624 125 A CB -0.981 18.004 19.000 -0.026 0.000 0.822 125 A HN 0.552 nan 8.150 nan 0.000 0.444 126 D N 0.131 120.486 120.400 -0.074 0.000 2.104 126 D HA -0.148 4.491 4.640 -0.001 0.000 0.194 126 D C 1.916 178.051 176.300 -0.275 0.000 0.994 126 D CA 1.510 55.438 54.000 -0.120 0.000 0.830 126 D CB -0.377 40.431 40.800 0.015 0.000 0.959 126 D HN 0.551 nan 8.370 nan 0.000 0.452 127 E N 0.821 120.907 120.200 -0.189 0.000 2.204 127 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 127 E C 1.903 178.455 176.600 -0.081 0.000 0.989 127 E CA 0.525 56.830 56.400 -0.158 0.000 0.824 127 E CB -0.251 29.430 29.700 -0.033 0.000 0.756 127 E HN 0.540 nan 8.360 nan 0.000 0.477 128 E N 0.480 120.642 120.200 -0.063 0.000 2.106 128 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 128 E C 1.931 178.533 176.600 0.003 0.000 0.984 128 E CA 1.165 57.546 56.400 -0.032 0.000 0.806 128 E CB -0.045 29.646 29.700 -0.015 0.000 0.750 128 E HN 0.146 nan 8.360 nan 0.000 0.458 129 T N -0.087 114.469 114.554 0.003 0.000 2.821 129 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 129 T C 1.487 176.306 174.700 0.199 0.000 1.046 129 T CA 1.129 63.271 62.100 0.071 0.000 1.139 129 T CB -0.285 68.613 68.868 0.051 0.000 0.871 129 T HN 0.372 nan 8.240 nan 0.000 0.454 130 H N 0.247 119.378 119.070 0.101 0.000 2.353 130 H HA 0.019 4.574 4.556 -0.002 0.000 0.300 130 H C 2.274 177.688 175.328 0.143 0.000 1.090 130 H CA 1.056 57.204 56.048 0.167 0.000 1.327 130 H CB -0.143 29.723 29.762 0.174 0.000 1.383 130 H HN 0.259 nan 8.280 nan 0.000 0.508 131 I N 0.647 121.303 120.570 0.145 0.000 2.208 131 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 131 I C 2.339 178.458 176.117 0.003 0.000 1.097 131 I CA 1.478 62.761 61.300 -0.027 0.000 1.363 131 I CB -0.162 37.700 38.000 -0.230 0.000 1.051 131 I HN 0.265 nan 8.210 nan 0.000 0.413 132 D N 0.155 120.584 120.400 0.048 0.000 2.104 132 D HA -0.295 4.344 4.640 -0.001 0.000 0.194 132 D C 2.129 178.458 176.300 0.047 0.000 0.994 132 D CA 1.511 55.539 54.000 0.046 0.000 0.830 132 D CB -0.225 40.615 40.800 0.067 0.000 0.959 132 D HN 0.394 nan 8.370 nan 0.000 0.452 133 Y N 0.830 121.130 120.300 -0.000 0.000 2.128 133 Y HA -0.157 4.393 4.550 -0.001 0.000 0.284 133 Y C 2.015 177.823 175.900 -0.154 0.000 1.154 133 Y CA 1.610 59.680 58.100 -0.050 0.000 1.149 133 Y CB -0.572 37.897 38.460 0.014 0.000 0.976 133 Y HN 0.045 nan 8.280 nan 0.000 0.505 134 L N 0.045 121.059 121.223 -0.349 0.000 2.046 134 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 134 L C 2.496 179.102 176.870 -0.440 0.000 1.077 134 L CA 1.886 56.424 54.840 -0.503 0.000 0.747 134 L CB -0.580 41.418 42.059 -0.101 0.000 0.896 134 L HN 0.245 nan 8.230 nan 0.000 0.432 135 E N -0.651 119.414 120.200 -0.225 0.000 2.106 135 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 135 E C 2.089 178.567 176.600 -0.202 0.000 0.984 135 E CA 1.599 57.910 56.400 -0.149 0.000 0.806 135 E CB 0.047 29.721 29.700 -0.044 0.000 0.750 135 E HN 0.447 nan 8.360 nan 0.000 0.458 136 T N 1.086 115.498 114.554 -0.236 0.000 2.777 136 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 136 T C 1.711 176.225 174.700 -0.309 0.000 1.040 136 T CA 0.844 62.819 62.100 -0.208 0.000 1.141 136 T CB -0.085 68.699 68.868 -0.139 0.000 0.868 136 T HN 0.067 nan 8.240 nan 0.000 0.444 137 Q N 1.057 120.513 119.800 -0.574 0.000 2.096 137 Q HA 0.036 4.375 4.340 -0.001 0.000 0.204 137 Q C 2.461 178.112 176.000 -0.582 0.000 0.982 137 Q CA 1.148 56.538 55.803 -0.689 0.000 0.850 137 Q CB -0.913 26.990 28.738 -1.392 0.000 0.901 137 Q HN 0.479 nan 8.270 nan 0.000 0.422 138 L N 0.453 121.393 121.223 -0.471 0.000 2.083 138 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 138 L C 2.544 179.286 176.870 -0.214 0.000 1.083 138 L CA 1.297 55.971 54.840 -0.277 0.000 0.752 138 L CB -0.331 41.629 42.059 -0.165 0.000 0.899 138 L HN 0.280 nan 8.230 nan 0.000 0.433 139 Q N -0.418 119.272 119.800 -0.184 0.000 2.079 139 Q HA -0.166 4.173 4.340 -0.001 0.000 0.200 139 Q C 2.384 178.318 176.000 -0.110 0.000 0.974 139 Q CA 1.135 56.866 55.803 -0.120 0.000 0.840 139 Q CB -0.091 28.594 28.738 -0.088 0.000 0.898 139 Q HN 0.484 nan 8.270 nan 0.000 0.430 140 L N 0.103 121.249 121.223 -0.127 0.000 2.012 140 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 140 L C 2.450 179.282 176.870 -0.063 0.000 1.073 140 L CA 1.260 56.077 54.840 -0.038 0.000 0.748 140 L CB -0.336 41.780 42.059 0.095 0.000 0.891 140 L HN 0.393 nan 8.230 nan 0.000 0.431 141 M N -0.741 118.675 119.600 -0.307 0.000 2.106 141 M HA -0.268 4.212 4.480 -0.001 0.000 0.259 141 M C 1.746 177.980 176.300 -0.109 0.000 1.068 141 M CA 1.678 56.807 55.300 -0.285 0.000 1.100 141 M CB -0.598 31.755 32.600 -0.412 0.000 1.351 141 M HN 0.248 nan 8.290 nan 0.000 0.404 142 D N 0.381 120.721 120.400 -0.100 0.000 2.144 142 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 142 D C 1.926 178.208 176.300 -0.030 0.000 0.978 142 D CA 1.303 55.268 54.000 -0.058 0.000 0.833 142 D CB -0.134 40.632 40.800 -0.057 0.000 0.961 142 D HN 0.358 nan 8.370 nan 0.000 0.470 143 K N 0.063 120.450 120.400 -0.021 0.000 2.076 143 K HA 0.069 4.388 4.320 -0.001 0.000 0.204 143 K C 2.209 178.819 176.600 0.017 0.000 1.051 143 K CA 0.521 56.808 56.287 -0.001 0.000 0.949 143 K CB 0.078 32.580 32.500 0.003 0.000 0.726 143 K HN 0.084 nan 8.250 nan 0.000 0.443 144 L N -0.560 120.688 121.223 0.041 0.000 2.307 144 L HA 0.195 4.534 4.340 -0.001 0.000 0.211 144 L C 0.748 177.649 176.870 0.051 0.000 1.099 144 L CA 0.122 54.998 54.840 0.061 0.000 0.816 144 L CB -0.339 41.786 42.059 0.111 0.000 0.952 144 L HN 0.318 nan 8.230 nan 0.000 0.455 145 G N 0.187 109.009 108.800 0.037 0.000 2.675 145 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.686 145 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.686 145 G C -0.395 174.532 174.900 0.044 0.000 1.215 145 G CA -0.322 44.792 45.100 0.023 0.000 0.777 145 G HN 0.015 nan 8.290 nan 0.000 0.638 146 D N 0.540 120.949 120.400 0.015 0.000 2.092 146 D HA -0.052 4.588 4.640 -0.001 0.000 0.193 146 D C 2.837 179.175 176.300 0.063 0.000 0.994 146 D CA 2.725 56.735 54.000 0.017 0.000 0.828 146 D CB -0.441 40.345 40.800 -0.022 0.000 0.963 146 D HN 0.976 nan 8.370 nan 0.000 0.450 147 A N 0.479 123.328 122.820 0.048 0.000 1.883 147 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 147 A C 2.145 179.774 177.584 0.076 0.000 1.186 147 A CA 1.189 53.262 52.037 0.061 0.000 0.624 147 A CB -0.856 18.168 19.000 0.041 0.000 0.822 147 A HN 0.249 nan 8.150 nan 0.000 0.444 148 L N -1.644 119.621 121.223 0.070 0.000 2.083 148 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 148 L C 2.266 179.176 176.870 0.067 0.000 1.083 148 L CA 2.202 57.078 54.840 0.060 0.000 0.752 148 L CB -1.039 41.050 42.059 0.050 0.000 0.899 148 L HN 0.564 nan 8.230 nan 0.000 0.433 149 Y N -0.101 120.191 120.300 -0.013 0.000 2.145 149 Y HA -0.209 4.340 4.550 -0.001 0.000 0.286 149 Y C 2.417 178.295 175.900 -0.037 0.000 1.145 149 Y CA 1.968 60.054 58.100 -0.023 0.000 1.148 149 Y CB -0.467 37.973 38.460 -0.033 0.000 0.981 149 Y HN 0.206 nan 8.280 nan 0.000 0.507 150 A N 0.876 123.767 122.820 0.118 0.000 1.917 150 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 150 A C 2.388 180.003 177.584 0.052 0.000 1.182 150 A CA 2.171 54.194 52.037 -0.024 0.000 0.633 150 A CB -1.654 17.369 19.000 0.039 0.000 0.819 150 A HN 0.668 nan 8.150 nan 0.000 0.448 151 A N -1.220 121.639 122.820 0.066 0.000 2.084 151 A HA -0.169 4.151 4.320 -0.001 0.000 0.221 151 A C 1.822 179.407 177.584 0.002 0.000 1.161 151 A CA 1.659 53.733 52.037 0.061 0.000 0.653 151 A CB -0.336 18.688 19.000 0.040 0.000 0.802 151 A HN 0.532 nan 8.150 nan 0.000 0.457 152 Q N -1.499 118.237 119.800 -0.106 0.000 2.403 152 Q HA 0.090 4.429 4.340 -0.001 0.000 0.203 152 Q C 1.230 177.161 176.000 -0.114 0.000 0.932 152 Q CA 0.461 56.180 55.803 -0.141 0.000 0.945 152 Q CB -0.462 28.122 28.738 -0.256 0.000 1.045 152 Q HN 0.709 nan 8.270 nan 0.000 0.511 153 C N 0.162 119.437 119.300 -0.041 0.000 3.038 153 C HA 0.281 4.740 4.460 -0.001 0.000 0.279 153 C C 1.115 176.237 174.990 0.220 0.000 1.276 153 C CA -0.616 58.439 59.018 0.062 0.000 1.697 153 C CB -0.272 27.465 27.740 -0.006 0.000 2.032 153 C HN 0.257 nan 8.230 nan 0.000 0.636 154 V N 0.081 120.109 119.914 0.189 0.000 2.975 154 V HA 0.839 4.958 4.120 -0.001 0.000 0.318 154 V C 0.124 176.265 176.094 0.078 0.000 1.077 154 V CA -0.351 62.040 62.300 0.151 0.000 1.000 154 V CB 1.454 33.356 31.823 0.131 0.000 1.066 154 V HN 0.269 nan 8.190 nan 0.000 0.452 155 S N 2.498 118.231 115.700 0.055 0.000 2.681 155 S HA 0.610 5.079 4.470 -0.001 0.000 0.270 155 S C -0.098 174.517 174.600 0.026 0.000 1.209 155 S CA -0.905 57.317 58.200 0.036 0.000 0.988 155 S CB 0.769 63.987 63.200 0.030 0.000 1.006 155 S HN 0.828 nan 8.310 nan 0.000 0.558 156 R N 1.745 122.257 120.500 0.019 0.000 2.239 156 R HA 0.455 4.794 4.340 -0.001 0.000 0.332 156 R C -2.195 174.112 176.300 0.011 0.000 0.988 156 R CA -1.380 54.729 56.100 0.014 0.000 0.859 156 R CB 0.462 30.770 30.300 0.012 0.000 1.148 156 R HN 0.613 nan 8.270 nan 0.000 0.482 157 P HA 0.320 nan 4.420 nan 0.000 0.279 157 P C -2.726 174.579 177.300 0.007 0.000 1.252 157 P CA -1.896 61.208 63.100 0.008 0.000 0.811 157 P CB 0.297 32.000 31.700 0.004 0.000 1.035 158 P HA 0.127 nan 4.420 nan 0.000 0.264 158 P C 0.492 177.787 177.300 -0.008 0.000 1.193 158 P CA 0.426 63.526 63.100 -0.000 0.000 0.763 158 P CB 0.322 32.016 31.700 -0.011 0.000 0.810 159 G N 1.638 110.434 108.800 -0.007 0.000 2.695 159 G HA2 0.640 4.600 3.960 -0.001 0.000 0.213 159 G HA3 0.640 4.600 3.960 -0.001 0.000 0.213 159 G C -0.530 174.356 174.900 -0.024 0.000 1.406 159 G CA -0.274 44.820 45.100 -0.010 0.000 1.049 159 G HN 0.602 nan 8.290 nan 0.000 0.573 160 S N -2.451 113.237 115.700 -0.020 0.000 2.727 160 S HA 0.735 5.204 4.470 -0.001 0.000 0.278 160 S C 0.022 174.608 174.600 -0.024 0.000 1.186 160 S CA -0.047 58.136 58.200 -0.028 0.000 0.836 160 S CB 0.852 64.039 63.200 -0.022 0.000 1.186 160 S HN 1.623 nan 8.310 nan 0.000 0.499 161 A N 0.000 122.802 122.820 -0.030 0.000 2.254 161 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 161 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 161 A CB 0.000 18.974 19.000 -0.042 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486