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 1elw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEQVNELKEK GNKALSVGNI DDALQCYSEA IKLDPHNHVL YSNRSAAYAK DATA SEQUENCE KGDYQKAYED GCKTVDLKPD WGKGYSRKAA ALEFLNRFEE AKRTYEEGLK DATA SEQUENCE HEANNPQLKE GLQNM 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 E N 0.415 120.610 120.200 -0.007 0.000 2.150 2 E HA -0.115 4.235 4.350 0.000 0.000 0.193 2 E C 1.750 178.345 176.600 -0.008 0.000 0.985 2 E CA 2.130 58.526 56.400 -0.007 0.000 0.814 2 E CB -0.774 28.922 29.700 -0.007 0.000 0.752 2 E HN 0.875 nan 8.360 nan 0.000 0.466 3 Q N -0.258 119.537 119.800 -0.008 0.000 2.124 3 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 3 Q C 2.346 178.340 176.000 -0.010 0.000 0.977 3 Q CA 1.655 57.452 55.803 -0.010 0.000 0.850 3 Q CB -0.162 28.571 28.738 -0.009 0.000 0.901 3 Q HN 0.473 nan 8.270 nan 0.000 0.429 4 V N 1.549 121.457 119.914 -0.011 0.000 2.323 4 V HA -0.237 3.883 4.120 0.000 0.000 0.244 4 V C 1.935 178.024 176.094 -0.009 0.000 1.041 4 V CA 1.801 64.093 62.300 -0.013 0.000 1.025 4 V CB -0.637 31.175 31.823 -0.018 0.000 0.656 4 V HN 0.435 nan 8.190 nan 0.000 0.451 5 N N 0.183 118.877 118.700 -0.010 0.000 2.166 5 N HA -0.209 4.532 4.740 0.000 0.000 0.186 5 N C 1.895 177.405 175.510 0.000 0.000 1.019 5 N CA 1.694 54.740 53.050 -0.006 0.000 0.856 5 N CB -0.275 38.206 38.487 -0.009 0.000 0.993 5 N HN 0.709 nan 8.380 nan 0.000 0.426 6 E N 1.047 121.244 120.200 -0.005 0.000 2.051 6 E HA -0.117 4.233 4.350 0.000 0.000 0.192 6 E C 2.021 178.615 176.600 -0.010 0.000 0.991 6 E CA 0.751 57.147 56.400 -0.008 0.000 0.799 6 E CB -0.095 29.598 29.700 -0.012 0.000 0.748 6 E HN 0.259 nan 8.360 nan 0.000 0.449 7 L N 0.748 121.965 121.223 -0.010 0.000 2.093 7 L HA -0.152 4.188 4.340 0.000 0.000 0.208 7 L C 2.852 179.728 176.870 0.010 0.000 1.085 7 L CA 1.299 56.129 54.840 -0.017 0.000 0.755 7 L CB -0.389 41.661 42.059 -0.015 0.000 0.904 7 L HN 0.160 nan 8.230 nan 0.000 0.435 8 K N 0.496 120.929 120.400 0.056 0.000 2.026 8 K HA -0.215 4.105 4.320 0.000 0.000 0.208 8 K C 1.896 178.570 176.600 0.124 0.000 1.048 8 K CA 1.622 57.997 56.287 0.147 0.000 0.929 8 K CB 0.027 32.575 32.500 0.081 0.000 0.713 8 K HN 0.343 nan 8.250 nan 0.000 0.439 9 E N 0.371 120.601 120.200 0.050 0.000 2.077 9 E HA -0.169 4.182 4.350 0.000 0.000 0.193 9 E C 2.043 178.642 176.600 -0.001 0.000 0.989 9 E CA 1.196 57.615 56.400 0.031 0.000 0.800 9 E CB 0.101 29.810 29.700 0.014 0.000 0.746 9 E HN 0.269 nan 8.360 nan 0.000 0.452 10 K N 0.063 120.443 120.400 -0.033 0.000 2.057 10 K HA -0.105 4.215 4.320 0.000 0.000 0.207 10 K C 2.258 178.771 176.600 -0.145 0.000 1.049 10 K CA 1.132 57.375 56.287 -0.074 0.000 0.931 10 K CB -0.258 32.194 32.500 -0.080 0.000 0.714 10 K HN 0.152 nan 8.250 nan 0.000 0.440 11 G N 1.282 109.942 108.800 -0.233 0.000 2.418 11 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 11 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 11 G C 1.153 175.862 174.900 -0.318 0.000 1.158 11 G CA 0.859 45.606 45.100 -0.588 0.000 0.771 11 G HN 0.345 nan 8.290 nan 0.000 0.545 12 N N 0.078 118.779 118.700 0.001 0.000 2.120 12 N HA -0.108 4.633 4.740 0.000 0.000 0.188 12 N C 2.122 177.644 175.510 0.021 0.000 1.024 12 N CA 1.084 54.199 53.050 0.108 0.000 0.852 12 N CB -0.133 38.427 38.487 0.122 0.000 1.003 12 N HN 0.300 nan 8.380 nan 0.000 0.424 13 K N 1.280 121.670 120.400 -0.017 0.000 2.026 13 K HA -0.090 4.230 4.320 0.000 0.000 0.208 13 K C 2.099 178.674 176.600 -0.041 0.000 1.048 13 K CA 1.225 57.499 56.287 -0.023 0.000 0.929 13 K CB -0.083 32.400 32.500 -0.028 0.000 0.713 13 K HN 0.084 nan 8.250 nan 0.000 0.439 14 A N 1.206 123.976 122.820 -0.083 0.000 1.902 14 A HA -0.163 4.157 4.320 0.000 0.000 0.217 14 A C 2.052 179.594 177.584 -0.070 0.000 1.181 14 A CA 1.361 53.342 52.037 -0.093 0.000 0.623 14 A CB -0.627 18.282 19.000 -0.151 0.000 0.818 14 A HN 0.380 nan 8.150 nan 0.000 0.443 15 L N 0.772 121.956 121.223 -0.064 0.000 2.083 15 L HA -0.132 4.208 4.340 0.000 0.000 0.209 15 L C 2.812 179.687 176.870 0.009 0.000 1.083 15 L CA 2.441 57.274 54.840 -0.012 0.000 0.752 15 L CB -0.512 41.580 42.059 0.054 0.000 0.899 15 L HN 0.541 nan 8.230 nan 0.000 0.433 16 S N -1.256 114.450 115.700 0.010 0.000 2.442 16 S HA -0.109 4.361 4.470 0.000 0.000 0.236 16 S C 1.456 176.060 174.600 0.007 0.000 1.007 16 S CA 1.046 59.255 58.200 0.016 0.000 0.965 16 S CB -0.951 62.259 63.200 0.016 0.000 0.773 16 S HN 0.353 nan 8.310 nan 0.000 0.504 17 V N -2.653 117.257 119.914 -0.006 0.000 3.271 17 V HA 0.724 4.845 4.120 0.000 0.000 0.327 17 V C 1.357 177.445 176.094 -0.010 0.000 1.389 17 V CA -0.126 62.169 62.300 -0.008 0.000 1.156 17 V CB -0.921 30.894 31.823 -0.014 0.000 1.103 17 V HN 0.708 nan 8.190 nan 0.000 0.453 18 G N 1.382 110.177 108.800 -0.008 0.000 2.155 18 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 18 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 18 G C 0.002 174.889 174.900 -0.022 0.000 0.983 18 G CA 0.368 45.463 45.100 -0.008 0.000 0.676 18 G HN 0.587 nan 8.290 nan 0.000 0.528 19 N N 0.593 119.272 118.700 -0.035 0.000 2.868 19 N HA 0.412 5.152 4.740 0.000 0.000 0.252 19 N C 1.769 177.237 175.510 -0.069 0.000 1.130 19 N CA -0.236 52.784 53.050 -0.049 0.000 1.026 19 N CB 0.295 38.750 38.487 -0.054 0.000 1.335 19 N HN 0.383 nan 8.380 nan 0.000 0.516 20 I N -0.232 120.303 120.570 -0.058 0.000 2.226 20 I HA -0.230 3.940 4.170 0.000 0.000 0.245 20 I C 1.320 177.376 176.117 -0.101 0.000 1.100 20 I CA 1.005 62.262 61.300 -0.071 0.000 1.374 20 I CB 0.092 38.063 38.000 -0.049 0.000 1.057 20 I HN 0.173 nan 8.210 nan 0.000 0.413 21 D N 1.035 121.386 120.400 -0.083 0.000 2.117 21 D HA -0.177 4.463 4.640 0.000 0.000 0.197 21 D C 1.785 178.017 176.300 -0.113 0.000 0.987 21 D CA 1.289 55.237 54.000 -0.085 0.000 0.829 21 D CB -0.363 40.403 40.800 -0.057 0.000 0.961 21 D HN 0.295 nan 8.370 nan 0.000 0.460 22 D N 0.424 120.756 120.400 -0.114 0.000 2.117 22 D HA -0.089 4.551 4.640 0.000 0.000 0.197 22 D C 2.027 178.197 176.300 -0.217 0.000 0.987 22 D CA 1.214 55.132 54.000 -0.136 0.000 0.829 22 D CB -0.290 40.442 40.800 -0.114 0.000 0.961 22 D HN 0.133 nan 8.370 nan 0.000 0.460 23 A N 0.787 123.453 122.820 -0.257 0.000 1.877 23 A HA -0.139 4.181 4.320 0.000 0.000 0.216 23 A C 2.417 179.678 177.584 -0.538 0.000 1.186 23 A CA 0.992 52.747 52.037 -0.471 0.000 0.620 23 A CB -0.875 17.918 19.000 -0.344 0.000 0.822 23 A HN 0.211 nan 8.150 nan 0.000 0.443 24 L N -0.915 120.131 121.223 -0.295 0.000 2.042 24 L HA -0.279 4.061 4.340 0.000 0.000 0.210 24 L C 2.918 179.683 176.870 -0.175 0.000 1.076 24 L CA 1.956 56.652 54.840 -0.240 0.000 0.749 24 L CB -0.514 41.370 42.059 -0.292 0.000 0.893 24 L HN 0.622 nan 8.230 nan 0.000 0.432 25 Q N -0.613 119.087 119.800 -0.166 0.000 2.050 25 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 25 Q C 2.497 178.421 176.000 -0.127 0.000 0.980 25 Q CA 2.235 57.969 55.803 -0.114 0.000 0.840 25 Q CB -0.117 28.562 28.738 -0.099 0.000 0.898 25 Q HN 0.566 nan 8.270 nan 0.000 0.424 26 C N 0.054 119.226 119.300 -0.212 0.000 2.432 26 C HA -0.147 4.314 4.460 0.000 0.000 0.277 26 C C 2.425 177.341 174.990 -0.124 0.000 1.249 26 C CA 0.578 59.471 59.018 -0.209 0.000 1.725 26 C CB -1.241 26.301 27.740 -0.329 0.000 2.028 26 C HN 0.603 nan 8.230 nan 0.000 0.477 27 Y N 1.459 121.695 120.300 -0.108 0.000 2.224 27 Y HA -0.139 4.411 4.550 0.000 0.000 0.289 27 Y C 2.816 178.631 175.900 -0.142 0.000 1.146 27 Y CA 1.357 59.378 58.100 -0.131 0.000 1.182 27 Y CB -1.281 37.090 38.460 -0.149 0.000 0.983 27 Y HN 0.270 nan 8.280 nan 0.000 0.524 28 S N -0.270 115.450 115.700 0.033 0.000 2.368 28 S HA -0.151 4.319 4.470 0.000 0.000 0.225 28 S C 1.880 176.468 174.600 -0.021 0.000 1.030 28 S CA 1.206 59.404 58.200 -0.004 0.000 0.999 28 S CB -0.138 63.067 63.200 0.008 0.000 0.844 28 S HN 0.423 nan 8.310 nan 0.000 0.459 29 E N 1.555 121.740 120.200 -0.024 0.000 2.110 29 E HA -0.031 4.319 4.350 0.000 0.000 0.193 29 E C 2.304 178.889 176.600 -0.025 0.000 0.988 29 E CA 1.033 57.418 56.400 -0.024 0.000 0.804 29 E CB -0.460 29.221 29.700 -0.031 0.000 0.745 29 E HN 0.494 nan 8.360 nan 0.000 0.458 30 A N 1.066 123.872 122.820 -0.023 0.000 1.898 30 A HA -0.108 4.212 4.320 0.000 0.000 0.216 30 A C 2.309 179.853 177.584 -0.066 0.000 1.181 30 A CA 0.899 52.919 52.037 -0.028 0.000 0.620 30 A CB -0.574 18.425 19.000 -0.000 0.000 0.819 30 A HN 0.165 nan 8.150 nan 0.000 0.442 31 I N -0.594 119.908 120.570 -0.114 0.000 2.361 31 I HA -0.215 3.955 4.170 0.000 0.000 0.251 31 I C 2.184 178.255 176.117 -0.076 0.000 1.133 31 I CA 0.991 62.175 61.300 -0.194 0.000 1.413 31 I CB -0.089 37.702 38.000 -0.347 0.000 1.073 31 I HN 0.128 nan 8.210 nan 0.000 0.424 32 K N 0.660 121.036 120.400 -0.039 0.000 2.097 32 K HA -0.040 4.280 4.320 0.000 0.000 0.205 32 K C 2.027 178.629 176.600 0.003 0.000 1.050 32 K CA 1.279 57.562 56.287 -0.005 0.000 0.938 32 K CB -0.433 32.066 32.500 -0.002 0.000 0.718 32 K HN 0.352 nan 8.250 nan 0.000 0.442 33 L N 0.202 121.421 121.223 -0.006 0.000 2.179 33 L HA -0.072 4.268 4.340 0.000 0.000 0.208 33 L C 0.523 177.403 176.870 0.015 0.000 1.096 33 L CA 0.742 55.584 54.840 0.003 0.000 0.779 33 L CB 0.003 42.059 42.059 -0.005 0.000 0.922 33 L HN 0.037 nan 8.230 nan 0.000 0.443 34 D N -0.621 119.785 120.400 0.009 0.000 2.468 34 D HA 0.139 4.779 4.640 0.000 0.000 0.272 34 D C -1.871 174.460 176.300 0.052 0.000 1.221 34 D CA -1.772 52.251 54.000 0.038 0.000 0.860 34 D CB 0.989 41.797 40.800 0.013 0.000 1.190 34 D HN -0.105 nan 8.370 nan 0.000 0.509 35 P HA -0.082 nan 4.420 nan 0.000 0.239 35 P C 0.468 177.841 177.300 0.122 0.000 1.184 35 P CA 0.615 63.782 63.100 0.113 0.000 0.760 35 P CB 0.165 31.914 31.700 0.081 0.000 0.884 36 H N -1.363 117.806 119.070 0.166 0.000 2.592 36 H HA 0.164 4.720 4.556 0.000 0.000 0.279 36 H C 0.319 175.760 175.328 0.187 0.000 1.089 36 H CA -0.305 55.843 56.048 0.167 0.000 1.150 36 H CB 0.232 30.047 29.762 0.089 0.000 1.575 36 H HN 0.085 nan 8.280 nan 0.000 0.547 37 N N 2.057 120.893 118.700 0.226 0.000 2.469 37 N HA -0.053 4.687 4.740 0.000 0.000 0.239 37 N C 1.367 176.933 175.510 0.092 0.000 1.053 37 N CA -0.123 52.969 53.050 0.070 0.000 0.937 37 N CB 0.224 38.676 38.487 -0.059 0.000 1.163 37 N HN 0.433 nan 8.380 nan 0.000 0.509 38 H N 2.139 121.283 119.070 0.124 0.000 2.457 38 H HA -0.071 4.485 4.556 0.000 0.000 0.297 38 H C 1.252 176.675 175.328 0.159 0.000 1.092 38 H CA 0.900 57.053 56.048 0.174 0.000 1.309 38 H CB -0.323 29.469 29.762 0.050 0.000 1.382 38 H HN 0.240 nan 8.280 nan 0.000 0.535 39 V N 1.784 121.375 119.914 -0.538 0.000 2.427 39 V HA -0.209 3.911 4.120 0.000 0.000 0.248 39 V C 3.008 179.011 176.094 -0.151 0.000 1.051 39 V CA 1.307 63.450 62.300 -0.261 0.000 1.048 39 V CB -0.568 31.032 31.823 -0.372 0.000 0.666 39 V HN 0.263 nan 8.190 nan 0.000 0.456 40 L N -1.619 119.479 121.223 -0.209 0.000 2.056 40 L HA -0.157 4.183 4.340 0.000 0.000 0.207 40 L C 2.512 179.188 176.870 -0.323 0.000 1.078 40 L CA 1.703 56.355 54.840 -0.313 0.000 0.749 40 L CB -0.715 41.143 42.059 -0.335 0.000 0.901 40 L HN 0.289 nan 8.230 nan 0.000 0.433 41 Y N -0.665 119.589 120.300 -0.077 0.000 2.293 41 Y HA -0.205 4.346 4.550 0.000 0.000 0.291 41 Y C 3.073 178.959 175.900 -0.024 0.000 1.137 41 Y CA 1.501 59.583 58.100 -0.031 0.000 1.202 41 Y CB -0.481 37.982 38.460 0.006 0.000 0.990 41 Y HN 0.112 nan 8.280 nan 0.000 0.537 42 S N 0.127 115.930 115.700 0.171 0.000 2.355 42 S HA -0.183 4.287 4.470 0.000 0.000 0.222 42 S C 1.948 176.538 174.600 -0.016 0.000 1.031 42 S CA 1.625 59.904 58.200 0.130 0.000 0.993 42 S CB -0.319 63.056 63.200 0.292 0.000 0.859 42 S HN 0.446 nan 8.310 nan 0.000 0.453 43 N N 1.282 119.869 118.700 -0.188 0.000 2.120 43 N HA -0.034 4.706 4.740 0.000 0.000 0.188 43 N C 1.847 177.073 175.510 -0.473 0.000 1.024 43 N CA 0.996 53.782 53.050 -0.441 0.000 0.852 43 N CB -0.504 37.409 38.487 -0.955 0.000 1.003 43 N HN 0.441 nan 8.380 nan 0.000 0.424 44 R N 0.281 120.508 120.500 -0.454 0.000 2.115 44 R HA -0.010 4.330 4.340 0.000 0.000 0.230 44 R C 2.212 178.534 176.300 0.037 0.000 1.111 44 R CA 1.117 57.125 56.100 -0.153 0.000 0.976 44 R CB -0.226 30.038 30.300 -0.060 0.000 0.870 44 R HN 0.130 nan 8.270 nan 0.000 0.445 45 S N -0.123 115.646 115.700 0.114 0.000 2.356 45 S HA -0.153 4.317 4.470 0.000 0.000 0.223 45 S C 1.967 176.676 174.600 0.182 0.000 1.032 45 S CA 1.297 59.622 58.200 0.209 0.000 1.005 45 S CB -0.207 63.082 63.200 0.149 0.000 0.867 45 S HN 0.514 nan 8.310 nan 0.000 0.449 46 A N 1.414 124.298 122.820 0.105 0.000 1.908 46 A HA 0.122 4.442 4.320 0.000 0.000 0.218 46 A C 2.486 180.139 177.584 0.115 0.000 1.181 46 A CA 2.040 54.147 52.037 0.117 0.000 0.627 46 A CB -1.444 17.603 19.000 0.080 0.000 0.818 46 A HN 0.794 nan 8.150 nan 0.000 0.445 47 A N -1.607 121.265 122.820 0.086 0.000 1.902 47 A HA -0.063 4.257 4.320 0.000 0.000 0.217 47 A C 2.087 179.671 177.584 0.000 0.000 1.181 47 A CA 1.584 53.646 52.037 0.042 0.000 0.623 47 A CB -0.785 18.244 19.000 0.049 0.000 0.818 47 A HN 0.549 nan 8.150 nan 0.000 0.443 48 Y N -0.033 120.303 120.300 0.060 0.000 2.224 48 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 48 Y C 2.884 178.757 175.900 -0.045 0.000 1.146 48 Y CA 0.493 58.596 58.100 0.005 0.000 1.182 48 Y CB -0.695 37.783 38.460 0.031 0.000 0.983 48 Y HN 0.337 nan 8.280 nan 0.000 0.524 49 A N -0.029 122.903 122.820 0.187 0.000 1.898 49 A HA -0.186 4.134 4.320 0.000 0.000 0.216 49 A C 2.201 179.766 177.584 -0.031 0.000 1.181 49 A CA 1.654 53.758 52.037 0.112 0.000 0.620 49 A CB -0.458 18.690 19.000 0.246 0.000 0.819 49 A HN 0.380 nan 8.150 nan 0.000 0.442 50 K N -0.700 119.714 120.400 0.024 0.000 2.211 50 K HA -0.114 4.206 4.320 0.000 0.000 0.203 50 K C 1.992 178.562 176.600 -0.051 0.000 1.050 50 K CA 1.398 57.686 56.287 0.001 0.000 0.945 50 K CB -0.018 32.502 32.500 0.033 0.000 0.732 50 K HN 0.300 nan 8.250 nan 0.000 0.451 51 K N -0.048 120.317 120.400 -0.059 0.000 2.296 51 K HA -0.044 4.276 4.320 0.000 0.000 0.200 51 K C 0.893 177.381 176.600 -0.188 0.000 1.048 51 K CA 1.243 57.484 56.287 -0.076 0.000 0.966 51 K CB 0.217 32.717 32.500 -0.001 0.000 0.754 51 K HN 0.229 nan 8.250 nan 0.000 0.466 52 G N 0.289 108.867 108.800 -0.370 0.000 2.141 52 G HA2 -0.220 3.741 3.960 0.000 0.000 0.231 52 G HA3 -0.220 3.741 3.960 0.000 0.000 0.231 52 G C -0.365 173.957 174.900 -0.964 0.000 0.984 52 G CA 0.227 44.834 45.100 -0.821 0.000 0.660 52 G HN 0.420 nan 8.290 nan 0.000 0.525 53 D N 0.287 120.387 120.400 -0.501 0.000 2.564 53 D HA 0.414 5.054 4.640 0.000 0.000 0.226 53 D C 1.310 177.459 176.300 -0.252 0.000 1.149 53 D CA -0.760 53.047 54.000 -0.321 0.000 0.994 53 D CB -0.146 40.576 40.800 -0.130 0.000 1.029 53 D HN 0.271 nan 8.370 nan 0.000 0.517 54 Y N 1.011 121.277 120.300 -0.057 0.000 2.293 54 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 54 Y C 2.349 178.257 175.900 0.014 0.000 1.137 54 Y CA 0.637 58.730 58.100 -0.011 0.000 1.202 54 Y CB -0.536 37.927 38.460 0.004 0.000 0.990 54 Y HN 0.336 nan 8.280 nan 0.000 0.537 55 Q N 1.153 121.006 119.800 0.088 0.000 2.050 55 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 55 Q C 1.844 177.854 176.000 0.017 0.000 0.980 55 Q CA 1.941 57.781 55.803 0.062 0.000 0.840 55 Q CB -0.171 28.563 28.738 -0.006 0.000 0.898 55 Q HN 0.379 nan 8.270 nan 0.000 0.424 56 K N -0.563 119.722 120.400 -0.192 0.000 2.155 56 K HA 0.018 4.338 4.320 0.000 0.000 0.203 56 K C 2.016 178.504 176.600 -0.188 0.000 1.052 56 K CA 0.807 56.842 56.287 -0.421 0.000 0.948 56 K CB -0.159 31.600 32.500 -1.235 0.000 0.728 56 K HN 0.272 nan 8.250 nan 0.000 0.448 57 A N 0.960 123.789 122.820 0.015 0.000 1.902 57 A HA -0.219 4.101 4.320 0.000 0.000 0.217 57 A C 2.063 179.765 177.584 0.196 0.000 1.181 57 A CA 1.342 53.513 52.037 0.223 0.000 0.623 57 A CB -0.726 18.458 19.000 0.306 0.000 0.818 57 A HN 0.412 nan 8.150 nan 0.000 0.443 58 Y N 1.026 121.360 120.300 0.057 0.000 2.145 58 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 58 Y C 2.194 178.086 175.900 -0.013 0.000 1.145 58 Y CA 2.138 60.249 58.100 0.018 0.000 1.148 58 Y CB -0.493 37.970 38.460 0.004 0.000 0.981 58 Y HN 0.501 nan 8.280 nan 0.000 0.507 59 E N -0.291 119.842 120.200 -0.111 0.000 2.085 59 E HA -0.224 4.126 4.350 0.000 0.000 0.194 59 E C 1.729 178.228 176.600 -0.169 0.000 0.994 59 E CA 1.378 57.646 56.400 -0.219 0.000 0.801 59 E CB -0.171 29.473 29.700 -0.095 0.000 0.743 59 E HN 0.507 nan 8.360 nan 0.000 0.453 60 D N -0.140 120.247 120.400 -0.021 0.000 2.178 60 D HA -0.072 4.568 4.640 0.000 0.000 0.202 60 D C 1.997 178.290 176.300 -0.012 0.000 0.974 60 D CA 1.131 55.178 54.000 0.080 0.000 0.841 60 D CB -0.483 40.468 40.800 0.251 0.000 0.953 60 D HN 0.258 nan 8.370 nan 0.000 0.478 61 G N 0.093 108.859 108.800 -0.057 0.000 2.402 61 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 61 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 61 G C 1.920 176.680 174.900 -0.234 0.000 1.162 61 G CA 0.827 45.864 45.100 -0.105 0.000 0.777 61 G HN 0.309 nan 8.290 nan 0.000 0.539 62 C N 0.152 119.237 119.300 -0.357 0.000 2.429 62 C HA 0.044 4.504 4.460 0.000 0.000 0.277 62 C C 2.753 177.551 174.990 -0.319 0.000 1.262 62 C CA 1.207 59.987 59.018 -0.398 0.000 1.733 62 C CB -0.401 27.023 27.740 -0.526 0.000 2.010 62 C HN 0.472 nan 8.230 nan 0.000 0.483 63 K N 1.164 121.370 120.400 -0.323 0.000 2.097 63 K HA -0.105 4.215 4.320 0.000 0.000 0.206 63 K C 1.866 178.261 176.600 -0.342 0.000 1.049 63 K CA 1.959 57.994 56.287 -0.419 0.000 0.933 63 K CB -0.762 31.310 32.500 -0.713 0.000 0.717 63 K HN 0.459 nan 8.250 nan 0.000 0.442 64 T N 0.065 114.502 114.554 -0.195 0.000 2.708 64 T HA -0.112 4.238 4.350 0.000 0.000 0.266 64 T C 1.810 176.463 174.700 -0.080 0.000 1.037 64 T CA 1.578 63.673 62.100 -0.009 0.000 1.146 64 T CB -0.336 68.596 68.868 0.106 0.000 0.865 64 T HN -0.020 nan 8.240 nan 0.000 0.435 65 V N 2.175 121.937 119.914 -0.254 0.000 2.407 65 V HA -0.164 3.956 4.120 0.000 0.000 0.248 65 V C 2.336 178.278 176.094 -0.253 0.000 1.055 65 V CA 1.681 63.736 62.300 -0.409 0.000 1.049 65 V CB -0.577 30.855 31.823 -0.653 0.000 0.662 65 V HN 0.441 nan 8.190 nan 0.000 0.455 66 D N 0.058 120.330 120.400 -0.214 0.000 2.144 66 D HA -0.115 4.525 4.640 0.000 0.000 0.199 66 D C 2.129 178.364 176.300 -0.109 0.000 0.984 66 D CA 1.186 55.094 54.000 -0.154 0.000 0.834 66 D CB -0.135 40.563 40.800 -0.170 0.000 0.955 66 D HN 0.351 nan 8.370 nan 0.000 0.465 67 L N -0.218 120.940 121.223 -0.108 0.000 2.109 67 L HA -0.049 4.291 4.340 0.000 0.000 0.207 67 L C 0.839 177.669 176.870 -0.067 0.000 1.086 67 L CA 0.952 55.764 54.840 -0.046 0.000 0.760 67 L CB 0.102 42.167 42.059 0.009 0.000 0.910 67 L HN -0.200 nan 8.230 nan 0.000 0.437 68 K N -0.129 120.220 120.400 -0.085 0.000 2.753 68 K HA 0.240 4.560 4.320 0.000 0.000 0.185 68 K C -1.964 174.620 176.600 -0.025 0.000 1.071 68 K CA -1.533 54.692 56.287 -0.103 0.000 0.999 68 K CB 1.024 33.379 32.500 -0.242 0.000 1.244 68 K HN -0.114 nan 8.250 nan 0.000 0.594 69 P HA -0.122 nan 4.420 nan 0.000 0.223 69 P C 0.120 177.323 177.300 -0.162 0.000 1.144 69 P CA 1.023 64.043 63.100 -0.134 0.000 0.783 69 P CB 0.502 32.132 31.700 -0.115 0.000 0.771 70 D N -2.349 118.086 120.400 0.058 0.000 2.350 70 D HA -0.019 4.621 4.640 0.000 0.000 0.213 70 D C 0.187 176.666 176.300 0.297 0.000 1.031 70 D CA 0.093 54.209 54.000 0.194 0.000 0.861 70 D CB -0.239 40.687 40.800 0.210 0.000 0.926 70 D HN 0.192 nan 8.370 nan 0.000 0.520 71 W N 2.413 123.757 121.300 0.073 0.000 2.437 71 W HA 0.393 5.053 4.660 0.000 0.000 0.312 71 W C 1.467 178.113 176.519 0.212 0.000 1.242 71 W CA -0.987 56.412 57.345 0.090 0.000 1.340 71 W CB 0.718 30.183 29.460 0.008 0.000 1.327 71 W HN -0.082 nan 8.180 nan 0.000 0.476 72 G N 4.062 112.888 108.800 0.043 0.000 2.442 72 G HA2 -0.347 3.614 3.960 0.000 0.000 0.219 72 G HA3 -0.347 3.614 3.960 0.000 0.000 0.219 72 G C 1.485 176.249 174.900 -0.226 0.000 1.141 72 G CA 0.980 46.075 45.100 -0.008 0.000 0.763 72 G HN 0.542 nan 8.290 nan 0.000 0.554 73 K N 0.195 120.087 120.400 -0.847 0.000 2.147 73 K HA -0.020 4.300 4.320 0.000 0.000 0.205 73 K C 2.608 178.833 176.600 -0.624 0.000 1.049 73 K CA 1.176 56.942 56.287 -0.869 0.000 0.936 73 K CB -0.451 31.199 32.500 -1.416 0.000 0.722 73 K HN 0.246 nan 8.250 nan 0.000 0.446 74 G N -0.451 107.989 108.800 -0.599 0.000 2.422 74 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 74 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 74 G C 1.053 175.771 174.900 -0.304 0.000 1.146 74 G CA 0.801 45.713 45.100 -0.313 0.000 0.769 74 G HN 0.309 nan 8.290 nan 0.000 0.547 75 Y N 1.385 121.584 120.300 -0.168 0.000 2.293 75 Y HA -0.029 4.521 4.550 0.000 0.000 0.291 75 Y C 3.248 179.060 175.900 -0.146 0.000 1.137 75 Y CA 1.234 59.254 58.100 -0.133 0.000 1.202 75 Y CB -0.118 38.290 38.460 -0.087 0.000 0.990 75 Y HN 0.141 nan 8.280 nan 0.000 0.537 76 S N -0.217 115.506 115.700 0.038 0.000 2.368 76 S HA -0.153 4.317 4.470 0.000 0.000 0.225 76 S C 2.088 176.688 174.600 0.001 0.000 1.030 76 S CA 0.904 59.142 58.200 0.062 0.000 0.999 76 S CB -0.115 63.114 63.200 0.048 0.000 0.844 76 S HN 0.325 nan 8.310 nan 0.000 0.459 77 R N 1.621 122.096 120.500 -0.042 0.000 2.073 77 R HA 0.006 4.346 4.340 0.000 0.000 0.234 77 R C 2.329 178.640 176.300 0.020 0.000 1.134 77 R CA 1.304 57.407 56.100 0.005 0.000 0.952 77 R CB -0.800 29.492 30.300 -0.013 0.000 0.850 77 R HN 0.428 nan 8.270 nan 0.000 0.433 78 K N 0.414 120.787 120.400 -0.045 0.000 2.026 78 K HA -0.059 4.261 4.320 0.000 0.000 0.208 78 K C 1.983 178.589 176.600 0.011 0.000 1.048 78 K CA 1.468 57.751 56.287 -0.007 0.000 0.929 78 K CB -0.087 32.350 32.500 -0.104 0.000 0.713 78 K HN 0.130 nan 8.250 nan 0.000 0.439 79 A N 0.857 123.579 122.820 -0.164 0.000 1.930 79 A HA -0.030 4.290 4.320 0.000 0.000 0.217 79 A C 2.285 179.741 177.584 -0.215 0.000 1.175 79 A CA 1.639 53.454 52.037 -0.370 0.000 0.627 79 A CB -0.685 17.624 19.000 -1.151 0.000 0.815 79 A HN 0.478 nan 8.150 nan 0.000 0.443 80 A N -0.053 122.713 122.820 -0.090 0.000 1.933 80 A HA 0.181 4.501 4.320 0.000 0.000 0.218 80 A C 2.478 180.045 177.584 -0.029 0.000 1.175 80 A CA 1.957 53.955 52.037 -0.066 0.000 0.628 80 A CB -0.933 18.096 19.000 0.049 0.000 0.814 80 A HN 0.995 nan 8.150 nan 0.000 0.444 81 A N -0.255 122.653 122.820 0.145 0.000 1.902 81 A HA -0.028 4.293 4.320 0.000 0.000 0.217 81 A C 2.158 179.771 177.584 0.048 0.000 1.181 81 A CA 1.449 53.642 52.037 0.261 0.000 0.623 81 A CB -0.595 18.595 19.000 0.317 0.000 0.818 81 A HN 0.464 nan 8.150 nan 0.000 0.443 82 L N -0.627 120.562 121.223 -0.057 0.000 2.046 82 L HA -0.219 4.121 4.340 0.000 0.000 0.208 82 L C 2.624 179.310 176.870 -0.308 0.000 1.077 82 L CA 1.642 56.348 54.840 -0.224 0.000 0.747 82 L CB -0.547 41.393 42.059 -0.199 0.000 0.896 82 L HN 0.484 nan 8.230 nan 0.000 0.432 83 E N -0.314 119.725 120.200 -0.267 0.000 2.077 83 E HA -0.215 4.135 4.350 0.000 0.000 0.193 83 E C 2.151 178.515 176.600 -0.394 0.000 0.989 83 E CA 1.297 57.511 56.400 -0.310 0.000 0.800 83 E CB -0.170 29.424 29.700 -0.176 0.000 0.746 83 E HN 0.451 nan 8.360 nan 0.000 0.452 84 F N 0.588 120.317 119.950 -0.368 0.000 2.269 84 F HA -0.108 4.419 4.527 0.000 0.000 0.301 84 F C 1.942 177.398 175.800 -0.573 0.000 1.082 84 F CA 0.473 58.077 58.000 -0.659 0.000 1.360 84 F CB 0.065 38.233 39.000 -1.386 0.000 1.041 84 F HN -0.033 nan 8.300 nan 0.000 0.512 85 L N -0.045 121.028 121.223 -0.251 0.000 2.591 85 L HA 0.024 4.364 4.340 0.000 0.000 0.228 85 L C 0.282 176.951 176.870 -0.335 0.000 1.133 85 L CA 0.136 54.849 54.840 -0.211 0.000 0.880 85 L CB -0.557 41.378 42.059 -0.207 0.000 1.033 85 L HN 0.212 nan 8.230 nan 0.000 0.450 86 N N 1.083 119.437 118.700 -0.576 0.000 2.747 86 N HA -0.205 4.535 4.740 0.000 0.000 0.249 86 N C 0.074 175.005 175.510 -0.965 0.000 1.107 86 N CA 0.826 53.276 53.050 -1.001 0.000 0.707 86 N CB -0.907 37.365 38.487 -0.358 0.000 1.054 86 N HN 0.432 nan 8.380 nan 0.000 0.555 87 R N 0.048 120.078 120.500 -0.783 0.000 3.559 87 R HA 0.230 4.570 4.340 0.000 0.000 0.273 87 R C 0.722 176.799 176.300 -0.372 0.000 1.423 87 R CA -0.402 55.430 56.100 -0.447 0.000 1.581 87 R CB -0.176 29.921 30.300 -0.339 0.000 1.338 87 R HN 0.037 nan 8.270 nan 0.000 0.667 88 F N 0.669 120.586 119.950 -0.055 0.000 2.134 88 F HA -0.166 4.361 4.527 0.000 0.000 0.299 88 F C 2.152 177.942 175.800 -0.017 0.000 1.097 88 F CA 1.036 59.014 58.000 -0.036 0.000 1.264 88 F CB 0.053 39.037 39.000 -0.027 0.000 1.001 88 F HN 0.225 nan 8.300 nan 0.000 0.479 89 E N 0.555 120.840 120.200 0.141 0.000 2.106 89 E HA -0.171 4.179 4.350 0.000 0.000 0.192 89 E C 2.044 178.672 176.600 0.047 0.000 0.984 89 E CA 1.083 57.536 56.400 0.087 0.000 0.806 89 E CB -0.456 29.280 29.700 0.061 0.000 0.750 89 E HN 0.563 nan 8.360 nan 0.000 0.458 90 E N 0.800 121.000 120.200 0.001 0.000 2.106 90 E HA -0.097 4.253 4.350 0.000 0.000 0.192 90 E C 2.037 178.621 176.600 -0.027 0.000 0.984 90 E CA 0.856 57.246 56.400 -0.018 0.000 0.806 90 E CB -0.064 29.599 29.700 -0.062 0.000 0.750 90 E HN 0.189 nan 8.360 nan 0.000 0.458 91 A N 1.823 124.617 122.820 -0.044 0.000 1.902 91 A HA -0.252 4.068 4.320 0.000 0.000 0.217 91 A C 2.067 179.629 177.584 -0.037 0.000 1.181 91 A CA 1.714 53.690 52.037 -0.102 0.000 0.623 91 A CB -0.391 18.592 19.000 -0.028 0.000 0.818 91 A HN 0.081 nan 8.150 nan 0.000 0.443 92 K N -0.863 119.609 120.400 0.119 0.000 2.032 92 K HA -0.192 4.128 4.320 0.000 0.000 0.209 92 K C 2.248 178.926 176.600 0.130 0.000 1.048 92 K CA 1.346 57.749 56.287 0.193 0.000 0.927 92 K CB -0.157 32.425 32.500 0.137 0.000 0.712 92 K HN 0.223 nan 8.250 nan 0.000 0.441 93 R N 0.177 120.720 120.500 0.071 0.000 2.105 93 R HA -0.083 4.257 4.340 0.000 0.000 0.239 93 R C 2.263 178.598 176.300 0.058 0.000 1.135 93 R CA 1.700 57.835 56.100 0.059 0.000 0.967 93 R CB -0.966 29.362 30.300 0.047 0.000 0.861 93 R HN 0.359 nan 8.270 nan 0.000 0.442 94 T N 0.388 114.955 114.554 0.021 0.000 2.777 94 T HA -0.105 4.245 4.350 0.000 0.000 0.266 94 T C 1.778 176.496 174.700 0.030 0.000 1.040 94 T CA 1.218 63.337 62.100 0.031 0.000 1.141 94 T CB -0.354 68.476 68.868 -0.064 0.000 0.868 94 T HN 0.310 nan 8.240 nan 0.000 0.444 95 Y N 1.629 121.966 120.300 0.061 0.000 2.181 95 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 95 Y C 2.646 178.515 175.900 -0.051 0.000 1.146 95 Y CA 0.955 59.059 58.100 0.007 0.000 1.164 95 Y CB -0.206 38.255 38.460 0.002 0.000 0.982 95 Y HN 0.321 nan 8.280 nan 0.000 0.515 96 E N -0.143 120.136 120.200 0.132 0.000 2.106 96 E HA -0.184 4.166 4.350 0.000 0.000 0.192 96 E C 2.005 178.593 176.600 -0.021 0.000 0.984 96 E CA 0.977 57.405 56.400 0.047 0.000 0.806 96 E CB -0.037 29.694 29.700 0.050 0.000 0.750 96 E HN 0.436 nan 8.360 nan 0.000 0.458 97 E N 0.181 120.362 120.200 -0.032 0.000 2.072 97 E HA -0.112 4.239 4.350 0.000 0.000 0.191 97 E C 2.237 178.618 176.600 -0.366 0.000 0.985 97 E CA 1.044 57.403 56.400 -0.069 0.000 0.801 97 E CB -0.477 29.270 29.700 0.078 0.000 0.750 97 E HN 0.345 nan 8.360 nan 0.000 0.452 98 G N 1.061 109.383 108.800 -0.797 0.000 2.422 98 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 98 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 98 G C 1.677 176.343 174.900 -0.389 0.000 1.146 98 G CA 0.436 44.800 45.100 -1.226 0.000 0.769 98 G HN 0.195 nan 8.290 nan 0.000 0.547 99 L N -0.352 120.758 121.223 -0.188 0.000 2.376 99 L HA 0.063 4.403 4.340 0.000 0.000 0.219 99 L C 2.758 179.586 176.870 -0.069 0.000 1.133 99 L CA 0.644 55.434 54.840 -0.083 0.000 0.816 99 L CB -0.099 41.935 42.059 -0.042 0.000 0.933 99 L HN 0.174 nan 8.230 nan 0.000 0.449 100 K N -1.046 119.305 120.400 -0.081 0.000 2.217 100 K HA -0.091 4.229 4.320 0.000 0.000 0.202 100 K C 1.871 178.370 176.600 -0.167 0.000 1.051 100 K CA 0.814 57.038 56.287 -0.105 0.000 0.952 100 K CB -0.021 32.414 32.500 -0.108 0.000 0.736 100 K HN 0.443 nan 8.250 nan 0.000 0.453 101 H N -0.514 118.486 119.070 -0.116 0.000 2.465 101 H HA 0.085 4.642 4.556 0.000 0.000 0.289 101 H C 0.182 175.495 175.328 -0.025 0.000 1.022 101 H CA 0.757 56.773 56.048 -0.053 0.000 1.340 101 H CB 0.719 30.462 29.762 -0.032 0.000 1.437 101 H HN 0.148 nan 8.280 nan 0.000 0.539 102 E N 0.388 120.623 120.200 0.059 0.000 2.768 102 E HA 0.343 4.693 4.350 0.000 0.000 0.290 102 E C 0.129 176.734 176.600 0.008 0.000 1.100 102 E CA -0.276 56.151 56.400 0.045 0.000 0.768 102 E CB 0.754 30.499 29.700 0.074 0.000 1.501 102 E HN 0.203 nan 8.360 nan 0.000 0.384 103 A N 3.600 126.418 122.820 -0.003 0.000 2.024 103 A HA -0.187 4.133 4.320 0.000 0.000 0.220 103 A C 1.433 179.012 177.584 -0.009 0.000 1.164 103 A CA 1.619 53.648 52.037 -0.014 0.000 0.643 103 A CB -0.320 18.670 19.000 -0.017 0.000 0.806 103 A HN 0.665 nan 8.150 nan 0.000 0.451 104 N N -0.164 118.537 118.700 0.001 0.000 2.279 104 N HA -0.019 4.721 4.740 0.000 0.000 0.226 104 N C -0.335 175.178 175.510 0.006 0.000 1.126 104 N CA -0.353 52.698 53.050 0.002 0.000 0.846 104 N CB -0.641 37.850 38.487 0.007 0.000 1.050 104 N HN 0.329 nan 8.380 nan 0.000 0.502 105 N N 2.837 121.540 118.700 0.005 0.000 2.416 105 N HA 0.054 4.794 4.740 0.000 0.000 0.265 105 N C -1.374 174.132 175.510 -0.007 0.000 1.195 105 N CA -1.067 51.987 53.050 0.008 0.000 0.943 105 N CB 1.421 39.912 38.487 0.007 0.000 1.115 105 N HN 0.107 nan 8.380 nan 0.000 0.481 106 P HA -0.139 nan 4.420 nan 0.000 0.217 106 P C 0.593 177.875 177.300 -0.030 0.000 1.150 106 P CA 1.300 64.391 63.100 -0.017 0.000 0.832 106 P CB 0.562 32.258 31.700 -0.006 0.000 0.787 107 Q N -0.202 119.586 119.800 -0.020 0.000 2.119 107 Q HA -0.007 4.333 4.340 0.000 0.000 0.201 107 Q C 2.462 178.437 176.000 -0.042 0.000 0.972 107 Q CA 1.149 56.937 55.803 -0.026 0.000 0.847 107 Q CB -1.067 27.665 28.738 -0.010 0.000 0.903 107 Q HN 0.277 nan 8.270 nan 0.000 0.433 108 L N 0.034 121.246 121.223 -0.019 0.000 2.109 108 L HA -0.141 4.199 4.340 0.000 0.000 0.207 108 L C 2.063 178.847 176.870 -0.143 0.000 1.086 108 L CA 1.136 55.974 54.840 -0.003 0.000 0.760 108 L CB -0.306 41.786 42.059 0.055 0.000 0.910 108 L HN 0.183 nan 8.230 nan 0.000 0.437 109 K N 0.216 120.554 120.400 -0.103 0.000 2.057 109 K HA -0.185 4.135 4.320 0.000 0.000 0.207 109 K C 2.374 178.871 176.600 -0.172 0.000 1.049 109 K CA 1.728 57.943 56.287 -0.119 0.000 0.931 109 K CB -0.222 32.235 32.500 -0.071 0.000 0.714 109 K HN 0.400 nan 8.250 nan 0.000 0.440 110 E N 0.967 121.073 120.200 -0.158 0.000 2.072 110 E HA -0.076 4.274 4.350 0.000 0.000 0.191 110 E C 2.161 178.606 176.600 -0.259 0.000 0.985 110 E CA 1.281 57.586 56.400 -0.159 0.000 0.801 110 E CB -1.335 28.304 29.700 -0.102 0.000 0.750 110 E HN 0.488 nan 8.360 nan 0.000 0.452 111 G N 0.402 108.971 108.800 -0.385 0.000 2.446 111 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 111 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 111 G C 1.757 176.059 174.900 -0.997 0.000 1.168 111 G CA 1.257 45.961 45.100 -0.660 0.000 0.771 111 G HN 0.499 nan 8.290 nan 0.000 0.551 112 L N 0.326 120.906 121.223 -1.072 0.000 2.141 112 L HA 0.022 4.362 4.340 0.000 0.000 0.209 112 L C 2.727 179.431 176.870 -0.276 0.000 1.094 112 L CA 2.436 56.907 54.840 -0.615 0.000 0.763 112 L CB -0.514 41.354 42.059 -0.317 0.000 0.908 112 L HN 0.448 nan 8.230 nan 0.000 0.437 113 Q N -0.899 118.755 119.800 -0.243 0.000 2.062 113 Q HA -0.176 4.164 4.340 0.000 0.000 0.196 113 Q C 1.608 177.531 176.000 -0.129 0.000 0.967 113 Q CA 1.447 57.163 55.803 -0.146 0.000 0.832 113 Q CB -0.094 28.572 28.738 -0.121 0.000 0.899 113 Q HN 0.513 nan 8.270 nan 0.000 0.442 114 N N 0.347 118.959 118.700 -0.148 0.000 2.519 114 N HA -0.075 4.665 4.740 0.000 0.000 0.186 114 N C 0.811 176.263 175.510 -0.097 0.000 1.062 114 N CA 0.758 53.742 53.050 -0.109 0.000 0.910 114 N CB -0.147 38.278 38.487 -0.103 0.000 0.958 114 N HN 0.402 nan 8.380 nan 0.000 0.445 115 M N 0.000 119.539 119.600 -0.102 0.000 2.572 115 M HA 0.000 4.480 4.480 0.000 0.000 0.227 115 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 115 M CB 0.000 32.616 32.600 0.026 0.000 1.302 115 M HN 0.000 nan 8.290 nan 0.000 0.411