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 3i8f_1_1 DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 3 R N 1.849 122.345 120.500 -0.006 0.000 2.346 3 R HA 0.807 5.147 4.340 -0.000 0.000 0.311 3 R C -0.619 175.676 176.300 -0.008 0.000 0.983 3 R CA -0.535 55.562 56.100 -0.007 0.000 0.880 3 R CB 1.213 31.509 30.300 -0.007 0.000 1.100 3 R HN 0.570 nan 8.270 nan 0.000 0.453 4 A N 6.139 128.954 122.820 -0.009 0.000 2.582 4 A HA 0.204 4.524 4.320 -0.000 0.000 0.336 4 A C -0.266 177.309 177.584 -0.014 0.000 1.445 4 A CA -0.759 51.272 52.037 -0.011 0.000 0.997 4 A CB -0.013 18.981 19.000 -0.010 0.000 1.148 4 A HN 0.764 nan 8.150 nan 0.000 0.514 5 K N 1.650 122.040 120.400 -0.016 0.000 2.382 5 K HA 0.191 4.511 4.320 -0.000 0.000 0.275 5 K C 0.706 177.290 176.600 -0.026 0.000 1.009 5 K CA 0.034 56.309 56.287 -0.020 0.000 0.970 5 K CB 0.142 32.630 32.500 -0.019 0.000 0.934 5 K HN 0.329 nan 8.250 nan 0.000 0.479 6 T N 1.887 116.422 114.554 -0.032 0.000 2.635 6 T HA -0.258 4.092 4.350 -0.000 0.000 0.265 6 T C 1.208 175.879 174.700 -0.048 0.000 1.058 6 T CA 2.066 64.140 62.100 -0.044 0.000 1.162 6 T CB -0.809 68.024 68.868 -0.057 0.000 0.859 6 T HN 1.049 nan 8.240 nan 0.000 0.449 7 G N -0.047 108.726 108.800 -0.046 0.000 2.539 7 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.256 7 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.256 7 G C 0.947 175.812 174.900 -0.058 0.000 1.233 7 G CA 1.115 46.189 45.100 -0.044 0.000 0.936 7 G HN 1.164 nan 8.290 nan 0.000 0.571 8 V N -0.775 119.107 119.914 -0.053 0.000 3.041 8 V HA 0.105 4.225 4.120 -0.000 0.000 0.260 8 V C 2.770 178.815 176.094 -0.083 0.000 1.105 8 V CA 2.026 64.288 62.300 -0.062 0.000 1.125 8 V CB -0.804 30.992 31.823 -0.044 0.000 0.730 8 V HN 1.280 nan 8.190 nan 0.000 0.479 9 V N 0.953 120.820 119.914 -0.078 0.000 2.225 9 V HA -0.412 3.708 4.120 -0.000 0.000 0.252 9 V C 2.772 178.780 176.094 -0.143 0.000 1.055 9 V CA 3.192 65.441 62.300 -0.085 0.000 1.032 9 V CB -1.159 30.622 31.823 -0.070 0.000 0.655 9 V HN 0.597 nan 8.190 nan 0.000 0.458 10 R N -0.220 120.155 120.500 -0.207 0.000 2.096 10 R HA -0.255 4.085 4.340 -0.000 0.000 0.240 10 R C 2.593 178.528 176.300 -0.610 0.000 1.139 10 R CA 2.349 58.203 56.100 -0.410 0.000 0.952 10 R CB -0.368 29.696 30.300 -0.392 0.000 0.854 10 R HN 0.534 nan 8.270 nan 0.000 0.436 11 R N 0.365 120.640 120.500 -0.376 0.000 2.083 11 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 11 R C 2.302 178.500 176.300 -0.170 0.000 1.137 11 R CA 1.926 57.862 56.100 -0.272 0.000 0.951 11 R CB -0.128 30.088 30.300 -0.138 0.000 0.851 11 R HN 0.254 nan 8.270 nan 0.000 0.434 12 R N 0.354 120.781 120.500 -0.121 0.000 2.073 12 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 12 R C 2.433 178.728 176.300 -0.009 0.000 1.134 12 R CA 1.748 57.820 56.100 -0.046 0.000 0.952 12 R CB -0.262 30.017 30.300 -0.036 0.000 0.850 12 R HN 0.229 nan 8.270 nan 0.000 0.433 13 K N -0.161 120.214 120.400 -0.040 0.000 2.113 13 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 13 K C 1.946 178.690 176.600 0.240 0.000 1.047 13 K CA 1.680 58.009 56.287 0.069 0.000 0.928 13 K CB -0.194 32.333 32.500 0.045 0.000 0.716 13 K HN 0.524 nan 8.250 nan 0.000 0.446 14 H N -0.334 118.725 119.070 -0.018 0.000 2.372 14 H HA -0.056 4.500 4.556 -0.000 0.000 0.301 14 H C 2.198 177.627 175.328 0.168 0.000 1.065 14 H CA 0.821 56.928 56.048 0.098 0.000 1.364 14 H CB 0.152 29.794 29.762 -0.199 0.000 1.406 14 H HN 0.029 nan 8.280 nan 0.000 0.521 15 K N 1.861 122.376 120.400 0.192 0.000 2.089 15 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 15 K C 2.183 178.846 176.600 0.105 0.000 1.048 15 K CA 1.644 58.000 56.287 0.114 0.000 0.926 15 K CB 0.057 32.587 32.500 0.051 0.000 0.714 15 K HN 0.095 nan 8.250 nan 0.000 0.448 16 K N 0.240 120.707 120.400 0.112 0.000 1.973 16 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 16 K C 1.964 178.613 176.600 0.082 0.000 1.047 16 K CA 1.666 58.004 56.287 0.085 0.000 0.937 16 K CB -0.172 32.379 32.500 0.084 0.000 0.721 16 K HN 0.062 nan 8.250 nan 0.000 0.440 17 I N 1.986 122.632 120.570 0.126 0.000 2.145 17 I HA -0.322 3.848 4.170 -0.000 0.000 0.244 17 I C 2.453 178.581 176.117 0.019 0.000 1.075 17 I CA 1.497 62.829 61.300 0.052 0.000 1.332 17 I CB -1.184 36.826 38.000 0.015 0.000 1.033 17 I HN 0.310 nan 8.210 nan 0.000 0.410 18 L N 0.365 121.630 121.223 0.070 0.000 2.081 18 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 18 L C 2.639 179.500 176.870 -0.016 0.000 1.080 18 L CA 1.584 56.445 54.840 0.035 0.000 0.754 18 L CB -0.670 41.438 42.059 0.082 0.000 0.893 18 L HN 0.289 nan 8.230 nan 0.000 0.433 19 K N 0.247 120.644 120.400 -0.005 0.000 2.097 19 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 19 K C 2.038 178.595 176.600 -0.072 0.000 1.050 19 K CA 1.088 57.355 56.287 -0.033 0.000 0.938 19 K CB 0.041 32.535 32.500 -0.011 0.000 0.718 19 K HN 0.217 nan 8.250 nan 0.000 0.442 20 L N 0.680 121.871 121.223 -0.054 0.000 2.353 20 L HA -0.084 4.256 4.340 -0.000 0.000 0.220 20 L C 2.109 178.881 176.870 -0.164 0.000 1.133 20 L CA 1.437 56.236 54.840 -0.068 0.000 0.798 20 L CB -0.863 41.184 42.059 -0.020 0.000 0.922 20 L HN 0.279 nan 8.230 nan 0.000 0.445 21 A N -1.539 121.158 122.820 -0.205 0.000 2.308 21 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 21 A C 0.940 178.128 177.584 -0.660 0.000 1.216 21 A CA -0.218 51.542 52.037 -0.461 0.000 0.864 21 A CB 0.022 19.011 19.000 -0.018 0.000 0.902 21 A HN 0.040 nan 8.150 nan 0.000 0.499 22 K N 0.242 120.420 120.400 -0.371 0.000 2.543 22 K HA 0.107 4.427 4.320 -0.000 0.000 0.279 22 K C 1.158 177.539 176.600 -0.366 0.000 1.001 22 K CA 1.274 57.402 56.287 -0.266 0.000 1.088 22 K CB -0.061 32.340 32.500 -0.165 0.000 0.863 22 K HN 0.912 nan 8.250 nan 0.000 0.488 23 G N 2.520 111.194 108.800 -0.209 0.000 2.175 23 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 23 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 23 G C -0.068 174.866 174.900 0.058 0.000 0.982 23 G CA -0.128 44.906 45.100 -0.110 0.000 0.641 23 G HN 0.596 nan 8.290 nan 0.000 0.527 24 Y N -1.108 119.218 120.300 0.043 0.000 2.374 24 Y HA 0.529 5.079 4.550 0.000 0.000 0.322 24 Y C 0.868 176.849 175.900 0.135 0.000 1.275 24 Y CA -1.423 56.730 58.100 0.087 0.000 1.307 24 Y CB 0.807 39.304 38.460 0.062 0.000 1.282 24 Y HN 0.217 nan 8.280 nan 0.000 0.509 25 W N 2.292 123.688 121.300 0.160 0.000 2.218 25 W HA 0.358 5.018 4.660 -0.000 0.000 0.326 25 W C 0.421 176.974 176.519 0.056 0.000 1.276 25 W CA 0.458 57.848 57.345 0.075 0.000 1.210 25 W CB 0.349 29.831 29.460 0.037 0.000 1.143 25 W HN 0.850 nan 8.180 nan 0.000 0.563 26 G N 4.517 113.216 108.800 -0.168 0.000 2.578 26 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.313 26 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.313 26 G C 0.624 175.577 174.900 0.089 0.000 1.324 26 G CA 0.514 45.601 45.100 -0.022 0.000 0.955 26 G HN 0.588 nan 8.290 nan 0.000 0.541 27 L N 0.734 122.022 121.223 0.109 0.000 2.263 27 L HA -0.067 4.273 4.340 -0.000 0.000 0.216 27 L C 2.983 179.910 176.870 0.095 0.000 1.111 27 L CA 2.143 57.032 54.840 0.083 0.000 0.773 27 L CB -1.284 40.817 42.059 0.071 0.000 0.906 27 L HN 0.578 nan 8.230 nan 0.000 0.439 28 R N -0.306 120.279 120.500 0.142 0.000 2.316 28 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 28 R C 1.990 178.422 176.300 0.219 0.000 1.137 28 R CA 1.421 57.600 56.100 0.132 0.000 1.012 28 R CB 0.018 30.392 30.300 0.123 0.000 0.859 28 R HN 0.548 nan 8.270 nan 0.000 0.474 29 S N -1.741 114.071 115.700 0.187 0.000 2.589 29 S HA 0.162 4.632 4.470 -0.000 0.000 0.235 29 S C 1.219 175.856 174.600 0.062 0.000 1.051 29 S CA -0.559 57.727 58.200 0.144 0.000 0.978 29 S CB 0.621 63.887 63.200 0.110 0.000 0.929 29 S HN 0.111 nan 8.310 nan 0.000 0.523 30 K N 1.326 121.760 120.400 0.058 0.000 2.367 30 K HA 0.269 4.589 4.320 -0.000 0.000 0.195 30 K C 0.309 176.941 176.600 0.054 0.000 1.060 30 K CA 0.367 56.679 56.287 0.042 0.000 1.022 30 K CB 0.836 33.350 32.500 0.024 0.000 0.894 30 K HN 0.292 nan 8.250 nan 0.000 0.540 31 S N 0.917 116.648 115.700 0.052 0.000 2.528 31 S HA 0.131 4.601 4.470 -0.000 0.000 0.303 31 S C 0.722 175.349 174.600 0.045 0.000 1.123 31 S CA -0.813 57.423 58.200 0.059 0.000 1.138 31 S CB -0.165 63.063 63.200 0.047 0.000 0.984 31 S HN 0.303 nan 8.310 nan 0.000 0.474 32 F N 6.042 125.943 119.950 -0.082 0.000 2.098 32 F HA -0.407 4.120 4.527 -0.000 0.000 0.285 32 F C 2.086 177.795 175.800 -0.153 0.000 1.096 32 F CA 2.644 60.547 58.000 -0.161 0.000 1.301 32 F CB -0.229 38.547 39.000 -0.372 0.000 0.934 32 F HN 0.670 nan 8.300 nan 0.000 0.508 33 R N -0.053 120.363 120.500 -0.141 0.000 2.080 33 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 33 R C 2.131 178.303 176.300 -0.213 0.000 1.137 33 R CA 1.582 57.558 56.100 -0.207 0.000 0.943 33 R CB -0.689 29.632 30.300 0.035 0.000 0.846 33 R HN 0.235 nan 8.270 nan 0.000 0.431 34 K N 0.728 121.069 120.400 -0.099 0.000 2.152 34 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 34 K C 2.010 178.544 176.600 -0.110 0.000 1.048 34 K CA 1.501 57.746 56.287 -0.069 0.000 0.933 34 K CB -0.290 32.207 32.500 -0.004 0.000 0.721 34 K HN 0.250 nan 8.250 nan 0.000 0.447 35 A N 0.961 123.687 122.820 -0.156 0.000 1.898 35 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 35 A C 2.241 179.650 177.584 -0.292 0.000 1.183 35 A CA 1.172 53.130 52.037 -0.132 0.000 0.622 35 A CB -0.370 18.575 19.000 -0.093 0.000 0.824 35 A HN 0.263 nan 8.150 nan 0.000 0.444 36 R N 0.433 120.601 120.500 -0.554 0.000 2.091 36 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 36 R C 1.933 177.728 176.300 -0.842 0.000 1.136 36 R CA 1.958 57.592 56.100 -0.776 0.000 0.959 36 R CB -0.321 29.402 30.300 -0.962 0.000 0.856 36 R HN 0.732 nan 8.270 nan 0.000 0.437 37 E N -0.446 119.482 120.200 -0.453 0.000 2.047 37 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 37 E C 1.924 178.453 176.600 -0.118 0.000 0.987 37 E CA 1.693 58.010 56.400 -0.138 0.000 0.799 37 E CB -0.333 29.370 29.700 0.005 0.000 0.752 37 E HN 0.329 nan 8.360 nan 0.000 0.449 38 T N 2.241 116.696 114.554 -0.165 0.000 2.737 38 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 38 T C 1.964 176.573 174.700 -0.151 0.000 1.040 38 T CA 0.969 62.958 62.100 -0.184 0.000 1.142 38 T CB -0.199 68.487 68.868 -0.304 0.000 0.861 38 T HN 0.108 nan 8.240 nan 0.000 0.456 39 L N -0.546 120.581 121.223 -0.160 0.000 2.141 39 L HA 0.031 4.371 4.340 -0.000 0.000 0.209 39 L C 2.271 179.121 176.870 -0.034 0.000 1.094 39 L CA 1.175 55.963 54.840 -0.088 0.000 0.763 39 L CB -0.610 41.356 42.059 -0.155 0.000 0.908 39 L HN 0.294 nan 8.230 nan 0.000 0.437 40 F N 0.272 120.182 119.950 -0.066 0.000 2.095 40 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 40 F C 2.682 178.413 175.800 -0.116 0.000 1.104 40 F CA 0.840 58.790 58.000 -0.084 0.000 1.232 40 F CB -0.281 38.661 39.000 -0.096 0.000 0.987 40 F HN 0.083 nan 8.300 nan 0.000 0.475 41 A N -0.007 122.851 122.820 0.063 0.000 1.897 41 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 41 A C 2.313 179.862 177.584 -0.058 0.000 1.181 41 A CA 1.374 53.331 52.037 -0.133 0.000 0.620 41 A CB -1.177 17.752 19.000 -0.118 0.000 0.821 41 A HN 0.323 nan 8.150 nan 0.000 0.443 42 A N -0.149 122.718 122.820 0.079 0.000 1.859 42 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 42 A C 2.500 180.151 177.584 0.112 0.000 1.198 42 A CA 2.263 54.387 52.037 0.145 0.000 0.629 42 A CB -1.650 17.418 19.000 0.113 0.000 0.830 42 A HN 0.841 nan 8.150 nan 0.000 0.446 43 G N -0.202 108.648 108.800 0.082 0.000 2.529 43 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.219 43 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.219 43 G C 1.391 176.331 174.900 0.067 0.000 1.177 43 G CA 1.585 46.734 45.100 0.082 0.000 0.773 43 G HN 0.606 nan 8.290 nan 0.000 0.573 44 N N -0.536 118.158 118.700 -0.011 0.000 2.171 44 N HA -0.017 4.723 4.740 -0.000 0.000 0.184 44 N C 1.902 177.404 175.510 -0.013 0.000 1.021 44 N CA 0.801 53.823 53.050 -0.046 0.000 0.854 44 N CB -0.419 37.964 38.487 -0.173 0.000 0.994 44 N HN 0.569 nan 8.380 nan 0.000 0.426 45 Y N 1.024 121.257 120.300 -0.112 0.000 2.114 45 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 45 Y C 2.408 178.052 175.900 -0.427 0.000 1.165 45 Y CA 0.845 58.734 58.100 -0.350 0.000 1.148 45 Y CB -0.182 38.069 38.460 -0.349 0.000 0.972 45 Y HN 0.100 nan 8.280 nan 0.000 0.504 46 A N 0.031 122.862 122.820 0.018 0.000 1.829 46 A HA -0.319 4.001 4.320 -0.000 0.000 0.216 46 A C 1.924 179.577 177.584 0.115 0.000 1.207 46 A CA 1.881 53.956 52.037 0.062 0.000 0.622 46 A CB -1.689 17.372 19.000 0.101 0.000 0.846 46 A HN 0.594 nan 8.150 nan 0.000 0.447 47 Y N 0.550 120.869 120.300 0.032 0.000 2.029 47 Y HA -0.338 4.212 4.550 -0.000 0.000 0.269 47 Y C 2.693 178.635 175.900 0.070 0.000 1.201 47 Y CA 2.587 60.713 58.100 0.043 0.000 1.115 47 Y CB -0.690 37.783 38.460 0.021 0.000 0.945 47 Y HN 0.338 nan 8.280 nan 0.000 0.497 48 A N -1.035 121.963 122.820 0.295 0.000 2.024 48 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 48 A C 1.740 179.498 177.584 0.290 0.000 1.164 48 A CA 2.096 54.291 52.037 0.263 0.000 0.643 48 A CB -0.915 18.244 19.000 0.266 0.000 0.806 48 A HN 0.724 nan 8.150 nan 0.000 0.451 49 H N -1.124 117.979 119.070 0.056 0.000 2.465 49 H HA 0.147 4.703 4.556 -0.000 0.000 0.289 49 H C 2.113 177.424 175.328 -0.029 0.000 1.022 49 H CA 0.954 57.009 56.048 0.011 0.000 1.340 49 H CB -0.163 29.614 29.762 0.025 0.000 1.437 49 H HN 0.458 nan 8.280 nan 0.000 0.539 50 R N 0.549 121.091 120.500 0.070 0.000 2.152 50 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 50 R C 1.681 177.954 176.300 -0.045 0.000 1.117 50 R CA 0.876 56.974 56.100 -0.004 0.000 0.981 50 R CB 0.264 30.530 30.300 -0.057 0.000 0.870 50 R HN 0.161 nan 8.270 nan 0.000 0.451 51 K N -0.071 120.278 120.400 -0.083 0.000 2.137 51 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 51 K C 1.874 178.457 176.600 -0.028 0.000 1.052 51 K CA 0.507 56.750 56.287 -0.073 0.000 0.961 51 K CB -0.050 32.396 32.500 -0.091 0.000 0.741 51 K HN 0.018 nan 8.250 nan 0.000 0.452 52 R N 1.414 121.905 120.500 -0.016 0.000 2.237 52 R HA -0.028 4.312 4.340 -0.000 0.000 0.219 52 R C 2.147 178.379 176.300 -0.113 0.000 1.080 52 R CA 0.699 56.762 56.100 -0.063 0.000 0.995 52 R CB -0.103 30.141 30.300 -0.093 0.000 0.875 52 R HN 0.172 nan 8.270 nan 0.000 0.462 53 R N 1.102 121.563 120.500 -0.066 0.000 2.070 53 R HA -0.125 4.215 4.340 -0.000 0.000 0.227 53 R C 1.977 178.266 176.300 -0.018 0.000 1.147 53 R CA 1.872 57.937 56.100 -0.059 0.000 0.924 53 R CB -0.012 30.321 30.300 0.055 0.000 0.827 53 R HN 0.018 nan 8.270 nan 0.000 0.431 54 K N 0.263 120.697 120.400 0.056 0.000 2.015 54 K HA -0.247 4.073 4.320 -0.000 0.000 0.220 54 K C 2.059 178.658 176.600 -0.002 0.000 1.055 54 K CA 2.489 58.824 56.287 0.081 0.000 0.951 54 K CB -0.395 32.149 32.500 0.073 0.000 0.725 54 K HN 0.238 nan 8.250 nan 0.000 0.449 55 R N 0.840 121.321 120.500 -0.031 0.000 2.211 55 R HA -0.156 4.184 4.340 -0.000 0.000 0.240 55 R C 1.757 177.974 176.300 -0.138 0.000 1.144 55 R CA 1.329 57.393 56.100 -0.059 0.000 0.992 55 R CB -0.322 29.948 30.300 -0.049 0.000 0.869 55 R HN 0.341 nan 8.270 nan 0.000 0.462 56 D N -0.017 120.259 120.400 -0.207 0.000 2.162 56 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 56 D C 1.639 177.658 176.300 -0.468 0.000 0.964 56 D CA 0.836 54.635 54.000 -0.335 0.000 0.847 56 D CB 0.029 40.578 40.800 -0.418 0.000 0.988 56 D HN 0.124 nan 8.370 nan 0.000 0.480 57 F N 1.139 120.791 119.950 -0.495 0.000 2.146 57 F HA -0.047 4.480 4.527 0.000 0.000 0.298 57 F C 2.655 177.626 175.800 -1.382 0.000 1.096 57 F CA 0.697 58.122 58.000 -0.958 0.000 1.275 57 F CB 0.008 38.387 39.000 -1.035 0.000 1.008 57 F HN -0.177 nan 8.300 nan 0.000 0.480 58 R N 0.775 120.874 120.500 -0.668 0.000 2.103 58 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 58 R C 2.331 178.536 176.300 -0.158 0.000 1.142 58 R CA 1.485 57.499 56.100 -0.144 0.000 0.960 58 R CB -0.270 30.104 30.300 0.123 0.000 0.858 58 R HN 0.229 nan 8.270 nan 0.000 0.439 59 R N 0.248 120.608 120.500 -0.235 0.000 2.096 59 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 59 R C 2.392 178.569 176.300 -0.205 0.000 1.139 59 R CA 1.617 57.599 56.100 -0.197 0.000 0.952 59 R CB -0.587 29.592 30.300 -0.202 0.000 0.854 59 R HN 0.220 nan 8.270 nan 0.000 0.436 60 L N 0.380 121.423 121.223 -0.300 0.000 1.976 60 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 60 L C 2.012 178.844 176.870 -0.062 0.000 1.071 60 L CA 1.707 56.419 54.840 -0.213 0.000 0.746 60 L CB -0.695 41.210 42.059 -0.257 0.000 0.890 60 L HN 0.218 nan 8.230 nan 0.000 0.432 61 W N -0.366 120.934 121.300 0.002 0.000 2.305 61 W HA -0.277 4.383 4.660 0.000 0.000 0.308 61 W C 2.481 178.943 176.519 -0.095 0.000 1.226 61 W CA 1.062 58.393 57.345 -0.024 0.000 1.253 61 W CB -1.274 28.185 29.460 -0.002 0.000 1.146 61 W HN 0.236 nan 8.180 nan 0.000 0.507 62 I N -0.017 120.563 120.570 0.018 0.000 2.142 62 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 62 I C 2.407 178.398 176.117 -0.210 0.000 1.078 62 I CA 1.398 62.515 61.300 -0.306 0.000 1.343 62 I CB -1.376 36.357 38.000 -0.446 0.000 1.046 62 I HN -0.275 nan 8.210 nan 0.000 0.405 63 V N 0.066 119.907 119.914 -0.121 0.000 2.343 63 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 63 V C 2.588 178.675 176.094 -0.011 0.000 1.051 63 V CA 1.795 64.056 62.300 -0.065 0.000 1.036 63 V CB -0.927 30.860 31.823 -0.059 0.000 0.654 63 V HN 0.286 nan 8.190 nan 0.000 0.451 64 R N 0.107 120.616 120.500 0.014 0.000 2.127 64 R HA -0.156 4.184 4.340 -0.000 0.000 0.228 64 R C 2.048 178.366 176.300 0.029 0.000 1.125 64 R CA 2.033 58.152 56.100 0.031 0.000 0.904 64 R CB -0.933 29.420 30.300 0.088 0.000 0.831 64 R HN 0.370 nan 8.270 nan 0.000 0.431 65 I N 1.044 121.657 120.570 0.073 0.000 2.113 65 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 65 I C 2.069 178.345 176.117 0.265 0.000 1.064 65 I CA 1.828 63.233 61.300 0.175 0.000 1.320 65 I CB -0.938 37.234 38.000 0.287 0.000 1.028 65 I HN 0.332 nan 8.210 nan 0.000 0.406 66 N N 0.384 119.205 118.700 0.200 0.000 2.027 66 N HA -0.273 4.467 4.740 -0.000 0.000 0.200 66 N C 1.880 177.497 175.510 0.178 0.000 1.042 66 N CA 2.342 55.524 53.050 0.221 0.000 0.871 66 N CB -0.394 38.148 38.487 0.091 0.000 1.063 66 N HN 0.405 nan 8.380 nan 0.000 0.438 67 A N 0.205 123.084 122.820 0.099 0.000 1.873 67 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 67 A C 2.372 180.004 177.584 0.081 0.000 1.193 67 A CA 2.541 54.622 52.037 0.072 0.000 0.629 67 A CB -1.568 17.452 19.000 0.033 0.000 0.826 67 A HN 0.539 nan 8.150 nan 0.000 0.447 68 A N -0.316 122.533 122.820 0.047 0.000 1.849 68 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 68 A C 2.497 180.189 177.584 0.180 0.000 1.202 68 A CA 2.342 54.369 52.037 -0.017 0.000 0.629 68 A CB -1.646 17.121 19.000 -0.388 0.000 0.834 68 A HN 1.439 nan 8.150 nan 0.000 0.447 69 C N -1.291 118.245 119.300 0.394 0.000 2.491 69 C HA 0.188 4.648 4.460 -0.000 0.000 0.277 69 C C 2.393 177.499 174.990 0.194 0.000 1.455 69 C CA 0.418 59.614 59.018 0.298 0.000 1.758 69 C CB -1.425 26.556 27.740 0.402 0.000 1.745 69 C HN 0.461 nan 8.230 nan 0.000 0.558 70 R N 0.472 121.086 120.500 0.189 0.000 2.115 70 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 70 R C 2.433 178.814 176.300 0.136 0.000 1.100 70 R CA 1.037 57.224 56.100 0.146 0.000 0.980 70 R CB -0.687 29.685 30.300 0.121 0.000 0.875 70 R HN 0.651 nan 8.270 nan 0.000 0.445 71 Q N 0.820 120.711 119.800 0.153 0.000 1.948 71 Q HA -0.175 4.165 4.340 -0.000 0.000 0.205 71 Q C 1.958 178.097 176.000 0.231 0.000 0.992 71 Q CA 1.737 57.645 55.803 0.175 0.000 0.849 71 Q CB -0.445 28.413 28.738 0.200 0.000 0.918 71 Q HN 0.553 nan 8.270 nan 0.000 0.421 72 H N -1.958 117.161 119.070 0.081 0.000 2.265 72 H HA -0.177 4.379 4.556 -0.000 0.000 0.293 72 H C 1.122 176.454 175.328 0.008 0.000 1.089 72 H CA 0.969 57.034 56.048 0.029 0.000 1.244 72 H CB 0.227 29.979 29.762 -0.017 0.000 1.355 72 H HN 0.585 nan 8.280 nan 0.000 0.485 73 G N -0.833 108.056 108.800 0.149 0.000 4.386 73 G HA2 0.027 3.987 3.960 -0.000 0.000 0.219 73 G HA3 0.027 3.987 3.960 -0.000 0.000 0.219 73 G C -0.574 174.363 174.900 0.062 0.000 0.758 73 G CA 0.193 45.340 45.100 0.079 0.000 0.861 73 G HN 0.192 nan 8.290 nan 0.000 0.642 74 L N -1.262 120.001 121.223 0.067 0.000 2.257 74 L HA 0.731 5.071 4.340 -0.000 0.000 0.257 74 L C -0.472 176.473 176.870 0.124 0.000 1.033 74 L CA -2.126 52.757 54.840 0.072 0.000 0.835 74 L CB -0.312 41.771 42.059 0.039 0.000 1.398 74 L HN -0.101 nan 8.230 nan 0.000 0.429 75 N N -0.259 118.518 118.700 0.130 0.000 2.467 75 N HA 0.045 4.785 4.740 -0.000 0.000 0.262 75 N C 0.436 176.090 175.510 0.241 0.000 1.234 75 N CA -0.209 52.943 53.050 0.170 0.000 0.952 75 N CB 0.785 39.350 38.487 0.129 0.000 1.158 75 N HN 0.909 nan 8.380 nan 0.000 0.463 76 Y N 1.623 122.023 120.300 0.167 0.000 2.242 76 Y HA -0.244 4.306 4.550 -0.000 0.000 0.291 76 Y C 2.384 178.362 175.900 0.129 0.000 1.137 76 Y CA 1.998 60.202 58.100 0.174 0.000 1.181 76 Y CB -0.261 38.262 38.460 0.105 0.000 0.989 76 Y HN 0.634 nan 8.280 nan 0.000 0.527 77 S N -0.325 115.377 115.700 0.004 0.000 2.354 77 S HA -0.269 4.201 4.470 -0.000 0.000 0.219 77 S C 2.072 176.635 174.600 -0.060 0.000 1.035 77 S CA 2.203 60.352 58.200 -0.086 0.000 1.037 77 S CB -1.724 61.504 63.200 0.046 0.000 0.956 77 S HN 0.650 nan 8.310 nan 0.000 0.428 78 T N 0.382 114.964 114.554 0.046 0.000 2.685 78 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 78 T C 1.535 176.324 174.700 0.148 0.000 1.034 78 T CA 1.476 63.636 62.100 0.100 0.000 1.149 78 T CB -1.215 67.707 68.868 0.091 0.000 0.860 78 T HN 0.516 nan 8.240 nan 0.000 0.449 79 F N 1.659 121.559 119.950 -0.083 0.000 2.102 79 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 79 F C 2.073 177.778 175.800 -0.158 0.000 1.105 79 F CA 0.781 58.713 58.000 -0.115 0.000 1.239 79 F CB -0.033 38.908 39.000 -0.099 0.000 0.991 79 F HN 0.016 nan 8.300 nan 0.000 0.474 80 I N 0.466 120.920 120.570 -0.193 0.000 2.286 80 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 80 I C 2.251 178.335 176.117 -0.056 0.000 1.115 80 I CA 1.443 62.554 61.300 -0.315 0.000 1.392 80 I CB -1.945 35.725 38.000 -0.549 0.000 1.065 80 I HN 0.288 nan 8.210 nan 0.000 0.418 81 H N 1.491 120.508 119.070 -0.088 0.000 2.253 81 H HA -0.111 4.445 4.556 0.000 0.000 0.296 81 H C 2.286 177.609 175.328 -0.009 0.000 1.067 81 H CA 2.144 58.167 56.048 -0.040 0.000 1.245 81 H CB -0.820 28.927 29.762 -0.024 0.000 1.364 81 H HN 0.235 nan 8.280 nan 0.000 0.494 82 G N 0.179 108.915 108.800 -0.106 0.000 2.485 82 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.221 82 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.221 82 G C 1.744 176.596 174.900 -0.080 0.000 1.115 82 G CA 0.972 45.978 45.100 -0.157 0.000 0.751 82 G HN 0.431 nan 8.290 nan 0.000 0.567 83 L N 0.090 121.317 121.223 0.007 0.000 2.217 83 L HA 0.173 4.513 4.340 -0.000 0.000 0.211 83 L C 2.630 179.479 176.870 -0.034 0.000 1.107 83 L CA 1.711 56.569 54.840 0.029 0.000 0.783 83 L CB -0.195 41.904 42.059 0.067 0.000 0.919 83 L HN 0.202 nan 8.230 nan 0.000 0.442 84 K N -0.298 120.062 120.400 -0.067 0.000 2.044 84 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 84 K C 1.866 178.415 176.600 -0.086 0.000 1.049 84 K CA 1.137 57.386 56.287 -0.062 0.000 0.945 84 K CB 0.033 32.512 32.500 -0.036 0.000 0.724 84 K HN 0.227 nan 8.250 nan 0.000 0.440 85 K N 0.023 120.326 120.400 -0.161 0.000 2.515 85 K HA -0.057 4.263 4.320 -0.000 0.000 0.196 85 K C 1.583 178.127 176.600 -0.094 0.000 1.038 85 K CA 0.767 56.962 56.287 -0.153 0.000 0.967 85 K CB 0.149 32.497 32.500 -0.254 0.000 0.780 85 K HN 0.179 nan 8.250 nan 0.000 0.483 86 A N 0.516 123.291 122.820 -0.074 0.000 2.063 86 A HA 0.251 4.571 4.320 -0.000 0.000 0.211 86 A C 1.293 178.857 177.584 -0.034 0.000 1.177 86 A CA 0.609 52.617 52.037 -0.048 0.000 0.759 86 A CB 0.084 19.062 19.000 -0.037 0.000 0.857 86 A HN 0.295 nan 8.150 nan 0.000 0.468 87 G N 0.460 109.239 108.800 -0.034 0.000 2.303 87 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.260 87 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.260 87 G C -0.018 174.871 174.900 -0.018 0.000 1.106 87 G CA 0.140 45.225 45.100 -0.024 0.000 0.900 87 G HN 1.214 nan 8.290 nan 0.000 0.495 88 I N -2.968 117.592 120.570 -0.017 0.000 2.557 88 I HA 0.431 4.601 4.170 -0.000 0.000 0.277 88 I C 0.943 177.051 176.117 -0.016 0.000 1.106 88 I CA -0.905 60.388 61.300 -0.012 0.000 1.180 88 I CB 0.632 38.630 38.000 -0.002 0.000 1.392 88 I HN 0.097 nan 8.210 nan 0.000 0.506 89 E N 2.078 122.268 120.200 -0.017 0.000 2.448 89 E HA -0.127 4.223 4.350 -0.000 0.000 0.203 89 E C 1.603 178.188 176.600 -0.026 0.000 1.046 89 E CA 0.630 57.019 56.400 -0.020 0.000 0.871 89 E CB 0.011 29.701 29.700 -0.016 0.000 0.790 89 E HN 0.706 nan 8.360 nan 0.000 0.545 90 V N 1.516 121.417 119.914 -0.021 0.000 2.294 90 V HA -0.363 3.757 4.120 -0.000 0.000 0.203 90 V C 1.864 177.937 176.094 -0.035 0.000 0.919 90 V CA 1.720 64.006 62.300 -0.023 0.000 1.028 90 V CB -0.684 31.135 31.823 -0.007 0.000 0.668 90 V HN 0.278 nan 8.190 nan 0.000 0.491 91 D N -0.034 120.355 120.400 -0.018 0.000 4.408 91 D HA -0.333 4.307 4.640 -0.000 0.000 0.497 91 D C 1.090 177.344 176.300 -0.077 0.000 1.446 91 D CA 2.543 56.529 54.000 -0.022 0.000 1.381 91 D CB -0.312 40.466 40.800 -0.036 0.000 0.329 91 D HN 0.677 nan 8.370 nan 0.000 0.833 92 R N -1.320 119.126 120.500 -0.089 0.000 1.884 92 R HA -0.185 4.155 4.340 -0.000 0.000 0.377 92 R C 0.564 176.749 176.300 -0.191 0.000 1.211 92 R CA 1.258 57.278 56.100 -0.134 0.000 1.026 92 R CB -1.094 29.101 30.300 -0.175 0.000 3.052 92 R HN 0.310 nan 8.270 nan 0.000 0.489 93 K N 2.750 123.089 120.400 -0.102 0.000 2.184 93 K HA -0.311 4.009 4.320 -0.000 0.000 0.210 93 K C 1.480 177.829 176.600 -0.417 0.000 1.048 93 K CA 2.372 58.637 56.287 -0.036 0.000 0.931 93 K CB -0.400 32.230 32.500 0.218 0.000 0.718 93 K HN 0.748 nan 8.250 nan 0.000 0.465 94 N N 0.604 118.755 118.700 -0.916 0.000 2.022 94 N HA -0.129 4.611 4.740 -0.000 0.000 0.195 94 N C 1.295 176.284 175.510 -0.868 0.000 1.063 94 N CA 1.594 53.610 53.050 -1.724 0.000 0.851 94 N CB -0.407 37.261 38.487 -1.364 0.000 1.050 94 N HN 0.165 nan 8.380 nan 0.000 0.425 95 L N 0.157 121.088 121.223 -0.486 0.000 2.642 95 L HA 0.049 4.389 4.340 -0.000 0.000 0.236 95 L C 1.343 178.117 176.870 -0.159 0.000 1.169 95 L CA 0.399 55.080 54.840 -0.265 0.000 0.851 95 L CB -0.536 41.420 42.059 -0.172 0.000 0.968 95 L HN 0.312 nan 8.230 nan 0.000 0.453 96 A N -0.599 122.120 122.820 -0.167 0.000 2.268 96 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 96 A C 1.656 179.204 177.584 -0.061 0.000 1.287 96 A CA 0.736 52.767 52.037 -0.009 0.000 0.902 96 A CB -0.571 18.453 19.000 0.040 0.000 0.877 96 A HN 0.450 nan 8.150 nan 0.000 0.487 97 D N -0.089 120.234 120.400 -0.129 0.000 2.221 97 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 97 D C 1.256 177.516 176.300 -0.067 0.000 0.982 97 D CA 1.303 55.239 54.000 -0.106 0.000 0.857 97 D CB -0.288 40.434 40.800 -0.130 0.000 0.934 97 D HN 0.538 nan 8.370 nan 0.000 0.475 98 L N -1.340 119.857 121.223 -0.044 0.000 2.484 98 L HA 0.351 4.691 4.340 -0.000 0.000 0.158 98 L C 1.945 178.732 176.870 -0.138 0.000 1.161 98 L CA 0.231 55.054 54.840 -0.029 0.000 2.088 98 L CB -1.102 40.992 42.059 0.058 0.000 2.337 98 L HN -0.042 nan 8.230 nan 0.000 0.594 99 A N -2.636 120.057 122.820 -0.211 0.000 3.408 99 A HA -0.103 4.216 4.320 -0.000 0.000 0.269 99 A C 0.370 177.786 177.584 -0.280 0.000 1.124 99 A CA 1.342 53.015 52.037 -0.607 0.000 0.999 99 A CB -2.254 16.040 19.000 -1.176 0.000 1.067 99 A HN 0.776 nan 8.150 nan 0.000 0.815 100 V N -1.325 118.508 119.914 -0.135 0.000 2.924 100 V HA 0.584 4.704 4.120 -0.000 0.000 0.300 100 V C 0.872 176.948 176.094 -0.031 0.000 1.227 100 V CA -0.164 62.095 62.300 -0.068 0.000 0.954 100 V CB 1.818 33.606 31.823 -0.058 0.000 1.055 100 V HN 1.433 nan 8.190 nan 0.000 0.429 101 R N 1.847 122.340 120.500 -0.011 0.000 3.989 101 R HA -0.231 4.109 4.340 -0.000 0.000 0.335 101 R C -0.112 176.194 176.300 0.010 0.000 1.223 101 R CA 2.097 58.197 56.100 0.001 0.000 0.962 101 R CB -1.205 29.094 30.300 -0.001 0.000 1.393 101 R HN 0.715 nan 8.270 nan 0.000 0.554 102 E N -1.552 118.658 120.200 0.016 0.000 3.279 102 E HA 0.101 4.451 4.350 -0.000 0.000 0.132 102 E C -2.144 174.505 176.600 0.080 0.000 0.907 102 E CA -0.404 56.021 56.400 0.042 0.000 1.491 102 E CB 0.945 30.670 29.700 0.041 0.000 1.021 102 E HN 0.311 nan 8.360 nan 0.000 0.390 103 P HA -0.160 nan 4.420 nan 0.000 0.231 103 P C 1.100 178.518 177.300 0.196 0.000 1.158 103 P CA 0.971 64.153 63.100 0.137 0.000 0.763 103 P CB 0.465 32.223 31.700 0.097 0.000 0.805 104 Q N 0.326 120.205 119.800 0.131 0.000 2.016 104 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 104 Q C 2.476 178.547 176.000 0.119 0.000 0.978 104 Q CA 1.751 57.619 55.803 0.109 0.000 0.833 104 Q CB -1.729 27.049 28.738 0.068 0.000 0.895 104 Q HN 0.345 nan 8.270 nan 0.000 0.427 105 V N -1.349 118.636 119.914 0.119 0.000 2.307 105 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 105 V C 2.227 178.406 176.094 0.142 0.000 1.045 105 V CA 1.615 63.979 62.300 0.106 0.000 1.024 105 V CB -1.283 30.595 31.823 0.092 0.000 0.651 105 V HN 0.096 nan 8.190 nan 0.000 0.449 106 F N 2.677 122.652 119.950 0.042 0.000 2.085 106 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 106 F C 2.514 178.326 175.800 0.019 0.000 1.096 106 F CA 2.218 60.238 58.000 0.034 0.000 1.227 106 F CB -1.026 37.981 39.000 0.011 0.000 0.983 106 F HN 0.236 nan 8.300 nan 0.000 0.482 107 A N -0.311 122.619 122.820 0.184 0.000 1.971 107 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 107 A C 2.138 179.719 177.584 -0.005 0.000 1.182 107 A CA 2.332 54.509 52.037 0.234 0.000 0.649 107 A CB -0.916 18.220 19.000 0.227 0.000 0.818 107 A HN 0.660 nan 8.150 nan 0.000 0.458 108 E N -0.504 119.675 120.200 -0.035 0.000 2.060 108 E HA 0.012 4.362 4.350 -0.000 0.000 0.189 108 E C 1.793 178.316 176.600 -0.129 0.000 0.974 108 E CA 0.718 57.079 56.400 -0.064 0.000 0.808 108 E CB -0.271 29.414 29.700 -0.024 0.000 0.768 108 E HN 0.616 nan 8.360 nan 0.000 0.453 109 L N 1.153 122.292 121.223 -0.140 0.000 2.551 109 L HA -0.156 4.184 4.340 -0.000 0.000 0.230 109 L C 2.047 178.708 176.870 -0.349 0.000 1.163 109 L CA 0.326 55.087 54.840 -0.131 0.000 0.826 109 L CB -0.308 41.745 42.059 -0.011 0.000 0.943 109 L HN 0.048 nan 8.230 nan 0.000 0.452 110 V N -1.430 118.153 119.914 -0.552 0.000 2.403 110 V HA -0.078 4.042 4.120 -0.000 0.000 0.239 110 V C 2.367 178.232 176.094 -0.382 0.000 1.041 110 V CA 0.933 62.771 62.300 -0.769 0.000 1.051 110 V CB -0.187 31.210 31.823 -0.710 0.000 0.704 110 V HN 0.249 nan 8.190 nan 0.000 0.472 111 E N 0.633 120.700 120.200 -0.222 0.000 2.033 111 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 111 E C 2.429 178.959 176.600 -0.117 0.000 1.011 111 E CA 1.217 57.535 56.400 -0.137 0.000 0.815 111 E CB -0.377 29.267 29.700 -0.093 0.000 0.755 111 E HN 0.280 nan 8.360 nan 0.000 0.451 112 R N 0.340 120.779 120.500 -0.102 0.000 2.153 112 R HA -0.193 4.147 4.340 -0.000 0.000 0.252 112 R C 2.075 178.332 176.300 -0.072 0.000 1.158 112 R CA 1.362 57.419 56.100 -0.071 0.000 0.975 112 R CB -1.101 29.166 30.300 -0.055 0.000 0.871 112 R HN 0.225 nan 8.270 nan 0.000 0.450 113 A N 2.098 124.860 122.820 -0.095 0.000 1.823 113 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 113 A C 1.948 179.488 177.584 -0.075 0.000 1.225 113 A CA 1.475 53.471 52.037 -0.068 0.000 0.604 113 A CB -0.482 18.491 19.000 -0.045 0.000 0.878 113 A HN 0.406 nan 8.150 nan 0.000 0.450 114 K N -0.006 120.332 120.400 -0.103 0.000 2.520 114 K HA 0.035 4.355 4.320 -0.000 0.000 0.197 114 K C 1.560 178.128 176.600 -0.054 0.000 1.043 114 K CA 1.244 57.490 56.287 -0.069 0.000 0.944 114 K CB -0.302 32.148 32.500 -0.083 0.000 0.770 114 K HN 0.322 nan 8.250 nan 0.000 0.480 115 A N 1.741 124.524 122.820 -0.062 0.000 1.887 115 A HA 0.281 4.601 4.320 -0.000 0.000 0.210 115 A C 2.180 179.736 177.584 -0.046 0.000 1.221 115 A CA 0.604 52.612 52.037 -0.049 0.000 0.635 115 A CB -0.382 18.587 19.000 -0.052 0.000 0.881 115 A HN 0.379 nan 8.150 nan 0.000 0.456 116 A N -0.998 121.790 122.820 -0.054 0.000 2.236 116 A HA 0.171 4.491 4.320 -0.000 0.000 0.214 116 A C 1.632 179.170 177.584 -0.077 0.000 1.287 116 A CA 1.014 53.016 52.037 -0.059 0.000 0.909 116 A CB -0.314 18.649 19.000 -0.061 0.000 0.839 116 A HN 0.505 nan 8.150 nan 0.000 0.486 117 Q N -0.555 119.206 119.800 -0.064 0.000 2.631 117 Q HA 0.152 4.492 4.340 -0.000 0.000 0.220 117 Q C 1.228 177.220 176.000 -0.013 0.000 0.819 117 Q CA 0.980 56.744 55.803 -0.065 0.000 0.914 117 Q CB -0.317 28.389 28.738 -0.053 0.000 1.248 117 Q HN 0.489 nan 8.270 nan 0.000 0.629 118 G N 0.000 108.797 108.800 -0.004 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.104 45.100 0.006 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925