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 3ms1_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS XRKARETLFA 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 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 R N 1.707 122.208 120.500 0.002 0.000 2.404 3 R HA 0.849 5.189 4.340 -0.000 0.000 0.291 3 R C -0.790 175.512 176.300 0.003 0.000 1.025 3 R CA -0.446 55.656 56.100 0.003 0.000 0.991 3 R CB 0.970 31.272 30.300 0.003 0.000 1.053 3 R HN 0.530 nan 8.270 nan 0.000 0.479 4 A N 5.330 128.153 122.820 0.004 0.000 2.536 4 A HA 0.290 4.610 4.320 -0.000 0.000 0.329 4 A C -0.655 176.933 177.584 0.005 0.000 1.321 4 A CA -0.830 51.210 52.037 0.004 0.000 0.804 4 A CB 0.497 19.500 19.000 0.004 0.000 1.126 4 A HN 0.668 nan 8.150 nan 0.000 0.480 5 K N 1.072 121.475 120.400 0.006 0.000 2.518 5 K HA 0.009 4.329 4.320 -0.000 0.000 0.276 5 K C 1.076 177.681 176.600 0.009 0.000 0.974 5 K CA 0.403 56.694 56.287 0.007 0.000 0.986 5 K CB 0.481 32.985 32.500 0.007 0.000 0.901 5 K HN 0.654 nan 8.250 nan 0.000 0.497 6 T N 1.680 116.241 114.554 0.011 0.000 2.822 6 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 6 T C 1.179 175.888 174.700 0.015 0.000 1.064 6 T CA 1.301 63.410 62.100 0.015 0.000 1.131 6 T CB -0.315 68.565 68.868 0.020 0.000 0.858 6 T HN 0.926 nan 8.240 nan 0.000 0.483 7 G N 0.493 109.301 108.800 0.013 0.000 2.574 7 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.282 7 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.282 7 G C 0.935 175.845 174.900 0.016 0.000 1.257 7 G CA 0.093 45.200 45.100 0.012 0.000 0.956 7 G HN 0.345 nan 8.290 nan 0.000 0.560 8 V N 0.797 120.719 119.914 0.014 0.000 2.871 8 V HA -0.105 4.015 4.120 -0.000 0.000 0.256 8 V C 2.981 179.087 176.094 0.020 0.000 1.082 8 V CA 1.749 64.059 62.300 0.017 0.000 1.105 8 V CB -0.293 31.537 31.823 0.011 0.000 0.713 8 V HN 0.696 nan 8.190 nan 0.000 0.473 9 V N 0.599 120.522 119.914 0.015 0.000 2.252 9 V HA -0.418 3.702 4.120 -0.000 0.000 0.255 9 V C 2.573 178.674 176.094 0.012 0.000 1.071 9 V CA 2.913 65.219 62.300 0.009 0.000 1.050 9 V CB -0.851 30.976 31.823 0.005 0.000 0.654 9 V HN 0.539 nan 8.190 nan 0.000 0.448 10 R N -0.176 120.344 120.500 0.033 0.000 2.062 10 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 10 R C 2.613 178.985 176.300 0.120 0.000 1.136 10 R CA 1.926 58.064 56.100 0.064 0.000 0.948 10 R CB -0.352 30.019 30.300 0.118 0.000 0.845 10 R HN 0.476 nan 8.270 nan 0.000 0.430 11 R N 0.467 121.034 120.500 0.112 0.000 2.117 11 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 11 R C 2.216 178.564 176.300 0.081 0.000 1.143 11 R CA 1.804 57.969 56.100 0.108 0.000 0.968 11 R CB -0.098 30.235 30.300 0.056 0.000 0.863 11 R HN 0.246 nan 8.270 nan 0.000 0.444 12 R N 0.127 120.652 120.500 0.043 0.000 2.075 12 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 12 R C 2.351 178.654 176.300 0.005 0.000 1.126 12 R CA 1.584 57.696 56.100 0.020 0.000 0.963 12 R CB -0.085 30.220 30.300 0.007 0.000 0.858 12 R HN 0.217 nan 8.270 nan 0.000 0.435 13 K N -0.616 119.771 120.400 -0.022 0.000 2.057 13 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 13 K C 1.888 178.425 176.600 -0.105 0.000 1.049 13 K CA 1.586 57.821 56.287 -0.088 0.000 0.931 13 K CB -0.152 32.255 32.500 -0.156 0.000 0.714 13 K HN 0.358 nan 8.250 nan 0.000 0.440 14 H N 0.748 119.816 119.070 -0.003 0.000 2.268 14 H HA -0.087 4.469 4.556 -0.000 0.000 0.304 14 H C 2.195 177.515 175.328 -0.013 0.000 1.064 14 H CA 1.995 58.040 56.048 -0.005 0.000 1.316 14 H CB 0.087 29.849 29.762 0.000 0.000 1.386 14 H HN 0.148 nan 8.280 nan 0.000 0.496 15 K N 1.349 121.824 120.400 0.125 0.000 2.160 15 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 15 K C 2.071 178.684 176.600 0.021 0.000 1.047 15 K CA 1.861 58.180 56.287 0.053 0.000 0.930 15 K CB -0.070 32.450 32.500 0.033 0.000 0.720 15 K HN 0.177 nan 8.250 nan 0.000 0.450 16 K N 1.193 121.601 120.400 0.012 0.000 2.020 16 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 16 K C 2.097 178.685 176.600 -0.021 0.000 1.050 16 K CA 1.809 58.089 56.287 -0.011 0.000 0.929 16 K CB -0.133 32.354 32.500 -0.020 0.000 0.714 16 K HN 0.269 nan 8.250 nan 0.000 0.443 17 I N 0.942 121.501 120.570 -0.019 0.000 2.286 17 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 17 I C 2.421 178.524 176.117 -0.024 0.000 1.104 17 I CA 0.697 61.978 61.300 -0.032 0.000 1.397 17 I CB -0.057 37.922 38.000 -0.034 0.000 1.072 17 I HN 0.287 nan 8.210 nan 0.000 0.417 18 L N 0.916 122.142 121.223 0.005 0.000 2.187 18 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 18 L C 2.444 179.286 176.870 -0.046 0.000 1.100 18 L CA 1.608 56.444 54.840 -0.006 0.000 0.765 18 L CB -0.247 41.822 42.059 0.016 0.000 0.904 18 L HN 0.147 nan 8.230 nan 0.000 0.437 19 K N -0.743 119.631 120.400 -0.044 0.000 2.057 19 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 19 K C 1.966 178.510 176.600 -0.092 0.000 1.050 19 K CA 0.897 57.148 56.287 -0.060 0.000 0.935 19 K CB -0.153 32.322 32.500 -0.041 0.000 0.715 19 K HN 0.212 nan 8.250 nan 0.000 0.439 20 L N 0.661 121.833 121.223 -0.085 0.000 2.127 20 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 20 L C 2.202 178.960 176.870 -0.186 0.000 1.089 20 L CA 1.588 56.367 54.840 -0.101 0.000 0.757 20 L CB -1.095 40.921 42.059 -0.071 0.000 0.899 20 L HN 0.182 nan 8.230 nan 0.000 0.434 21 A N -1.546 121.147 122.820 -0.212 0.000 2.251 21 A HA -0.007 4.313 4.320 -0.000 0.000 0.209 21 A C 0.988 178.197 177.584 -0.625 0.000 1.187 21 A CA -0.055 51.725 52.037 -0.427 0.000 0.823 21 A CB -0.109 18.835 19.000 -0.093 0.000 0.846 21 A HN 0.051 nan 8.150 nan 0.000 0.486 22 K N -0.030 120.162 120.400 -0.346 0.000 2.489 22 K HA 0.277 4.597 4.320 -0.000 0.000 0.278 22 K C 1.150 177.565 176.600 -0.308 0.000 1.000 22 K CA 1.102 57.238 56.287 -0.251 0.000 1.012 22 K CB 0.453 32.868 32.500 -0.141 0.000 0.903 22 K HN 0.699 nan 8.250 nan 0.000 0.485 23 G N 2.194 110.886 108.800 -0.179 0.000 2.253 23 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.209 23 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.209 23 G C 0.521 175.483 174.900 0.103 0.000 0.997 23 G CA -0.264 44.796 45.100 -0.067 0.000 0.640 23 G HN 0.555 nan 8.290 nan 0.000 0.496 24 Y N -1.046 119.297 120.300 0.072 0.000 2.823 24 Y HA 0.452 5.002 4.550 -0.000 0.000 0.490 24 Y C 1.148 177.162 175.900 0.190 0.000 1.448 24 Y CA -0.244 57.934 58.100 0.130 0.000 2.123 24 Y CB 0.282 38.812 38.460 0.116 0.000 1.805 24 Y HN 0.236 nan 8.280 nan 0.000 0.665 25 W N 0.130 121.558 121.300 0.214 0.000 2.761 25 W HA 0.407 5.067 4.660 -0.000 0.000 0.340 25 W C 0.139 176.707 176.519 0.081 0.000 1.072 25 W CA -0.106 57.301 57.345 0.104 0.000 1.215 25 W CB 1.281 30.778 29.460 0.062 0.000 1.420 25 W HN 0.781 nan 8.180 nan 0.000 0.519 26 G N 3.460 112.045 108.800 -0.358 0.000 2.578 26 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.313 26 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.313 26 G C 0.811 175.722 174.900 0.019 0.000 1.324 26 G CA 0.915 45.929 45.100 -0.144 0.000 0.955 26 G HN 0.721 nan 8.290 nan 0.000 0.541 27 L N 0.401 121.663 121.223 0.064 0.000 2.353 27 L HA -0.035 4.305 4.340 -0.000 0.000 0.220 27 L C 2.951 179.880 176.870 0.098 0.000 1.133 27 L CA 1.552 56.429 54.840 0.062 0.000 0.798 27 L CB -0.465 41.630 42.059 0.059 0.000 0.922 27 L HN 0.617 nan 8.230 nan 0.000 0.445 28 R N 0.670 121.263 120.500 0.154 0.000 2.249 28 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 28 R C 1.538 177.977 176.300 0.232 0.000 1.121 28 R CA 1.451 57.662 56.100 0.186 0.000 0.997 28 R CB 0.069 30.498 30.300 0.215 0.000 0.867 28 R HN 0.439 nan 8.270 nan 0.000 0.465 29 S N -1.488 114.320 115.700 0.180 0.000 2.855 29 S HA 0.275 4.745 4.470 -0.000 0.000 0.249 29 S C 0.216 174.843 174.600 0.044 0.000 1.033 29 S CA -0.791 57.487 58.200 0.130 0.000 1.038 29 S CB 0.797 64.067 63.200 0.117 0.000 0.960 29 S HN 0.082 nan 8.310 nan 0.000 0.548 30 K N 1.352 121.778 120.400 0.044 0.000 2.554 30 K HA 0.320 4.640 4.320 -0.000 0.000 0.211 30 K C 0.105 176.711 176.600 0.010 0.000 1.226 30 K CA 0.321 56.615 56.287 0.012 0.000 1.025 30 K CB 1.117 33.615 32.500 -0.002 0.000 1.021 30 K HN 0.544 nan 8.250 nan 0.000 0.600 34 K N 1.658 122.111 120.400 0.088 0.000 2.160 34 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 34 K C 1.975 178.640 176.600 0.108 0.000 1.047 34 K CA 1.755 58.098 56.287 0.094 0.000 0.930 34 K CB -0.141 32.411 32.500 0.087 0.000 0.720 34 K HN 0.371 nan 8.250 nan 0.000 0.450 35 A N 1.613 124.502 122.820 0.115 0.000 1.908 35 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 35 A C 2.247 179.878 177.584 0.078 0.000 1.181 35 A CA 1.689 53.812 52.037 0.143 0.000 0.627 35 A CB -0.513 18.560 19.000 0.122 0.000 0.818 35 A HN 0.288 nan 8.150 nan 0.000 0.445 36 R N -0.119 120.406 120.500 0.041 0.000 2.094 36 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 36 R C 2.128 178.389 176.300 -0.065 0.000 1.137 36 R CA 2.053 58.106 56.100 -0.078 0.000 0.943 36 R CB -0.376 29.962 30.300 0.062 0.000 0.850 36 R HN 0.713 nan 8.270 nan 0.000 0.433 37 E N -0.793 119.528 120.200 0.202 0.000 2.070 37 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 37 E C 1.935 178.641 176.600 0.177 0.000 1.004 37 E CA 2.094 58.689 56.400 0.326 0.000 0.805 37 E CB -0.182 29.625 29.700 0.179 0.000 0.744 37 E HN 0.454 nan 8.360 nan 0.000 0.451 38 T N 1.734 116.326 114.554 0.065 0.000 2.759 38 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 38 T C 1.987 176.662 174.700 -0.042 0.000 1.042 38 T CA 0.836 62.922 62.100 -0.023 0.000 1.140 38 T CB -0.191 68.647 68.868 -0.051 0.000 0.864 38 T HN 0.091 nan 8.240 nan 0.000 0.455 39 L N -0.350 120.848 121.223 -0.041 0.000 2.046 39 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 39 L C 2.328 179.114 176.870 -0.141 0.000 1.077 39 L CA 1.434 56.218 54.840 -0.093 0.000 0.747 39 L CB -0.697 41.230 42.059 -0.220 0.000 0.896 39 L HN 0.240 nan 8.230 nan 0.000 0.432 40 F N 0.138 120.077 119.950 -0.019 0.000 2.120 40 F HA -0.294 4.233 4.527 -0.000 0.000 0.300 40 F C 2.662 178.390 175.800 -0.120 0.000 1.095 40 F CA 1.114 59.083 58.000 -0.052 0.000 1.249 40 F CB -0.614 38.355 39.000 -0.052 0.000 0.995 40 F HN 0.058 nan 8.300 nan 0.000 0.480 41 A N 0.135 122.944 122.820 -0.018 0.000 1.877 41 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 41 A C 2.382 179.699 177.584 -0.445 0.000 1.186 41 A CA 1.713 53.546 52.037 -0.341 0.000 0.620 41 A CB -1.319 17.444 19.000 -0.395 0.000 0.822 41 A HN 0.317 nan 8.150 nan 0.000 0.443 42 A N -0.477 122.240 122.820 -0.172 0.000 1.933 42 A HA 0.125 4.445 4.320 -0.000 0.000 0.218 42 A C 2.386 180.038 177.584 0.113 0.000 1.175 42 A CA 1.965 54.026 52.037 0.040 0.000 0.628 42 A CB -1.384 17.678 19.000 0.104 0.000 0.814 42 A HN 0.713 nan 8.150 nan 0.000 0.444 43 G N 0.200 109.036 108.800 0.059 0.000 2.480 43 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 43 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 43 G C 1.316 176.296 174.900 0.133 0.000 1.200 43 G CA 1.056 46.210 45.100 0.091 0.000 0.782 43 G HN 0.532 nan 8.290 nan 0.000 0.554 44 N N -0.347 118.407 118.700 0.090 0.000 2.443 44 N HA -0.031 4.709 4.740 -0.000 0.000 0.184 44 N C 1.721 177.381 175.510 0.250 0.000 1.037 44 N CA 0.495 53.623 53.050 0.129 0.000 0.896 44 N CB -0.294 38.223 38.487 0.050 0.000 0.959 44 N HN 0.622 nan 8.380 nan 0.000 0.442 45 Y N 0.501 120.862 120.300 0.101 0.000 2.243 45 Y HA -0.057 4.493 4.550 -0.000 0.000 0.293 45 Y C 2.399 178.407 175.900 0.180 0.000 1.124 45 Y CA 0.440 58.603 58.100 0.105 0.000 1.159 45 Y CB 0.066 38.649 38.460 0.205 0.000 1.008 45 Y HN 0.067 nan 8.280 nan 0.000 0.527 46 A N -0.140 122.897 122.820 0.362 0.000 1.902 46 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 46 A C 1.928 179.645 177.584 0.222 0.000 1.181 46 A CA 1.712 53.912 52.037 0.272 0.000 0.623 46 A CB -1.331 17.796 19.000 0.211 0.000 0.818 46 A HN 0.633 nan 8.150 nan 0.000 0.443 47 Y N 0.497 120.858 120.300 0.102 0.000 2.200 47 Y HA -0.039 4.511 4.550 -0.000 0.000 0.290 47 Y C 2.616 178.535 175.900 0.031 0.000 1.137 47 Y CA 1.278 59.414 58.100 0.061 0.000 1.163 47 Y CB -0.467 38.022 38.460 0.049 0.000 0.988 47 Y HN 0.296 nan 8.280 nan 0.000 0.518 48 A N -0.597 122.234 122.820 0.017 0.000 1.930 48 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 48 A C 1.820 179.271 177.584 -0.223 0.000 1.175 48 A CA 1.680 53.623 52.037 -0.158 0.000 0.627 48 A CB -0.953 17.963 19.000 -0.140 0.000 0.815 48 A HN 0.648 nan 8.150 nan 0.000 0.443 49 H N -1.210 117.850 119.070 -0.016 0.000 2.555 49 H HA 0.069 4.625 4.556 -0.000 0.000 0.269 49 H C 2.054 177.354 175.328 -0.048 0.000 0.988 49 H CA 1.055 57.081 56.048 -0.038 0.000 1.178 49 H CB -0.001 29.747 29.762 -0.023 0.000 1.373 49 H HN 0.518 nan 8.280 nan 0.000 0.588 50 R N 0.749 121.251 120.500 0.005 0.000 2.093 50 R HA -0.053 4.287 4.340 -0.000 0.000 0.224 50 R C 1.852 178.094 176.300 -0.097 0.000 1.101 50 R CA 0.615 56.689 56.100 -0.044 0.000 0.979 50 R CB 0.359 30.612 30.300 -0.079 0.000 0.877 50 R HN -0.041 nan 8.270 nan 0.000 0.441 51 K N 0.276 120.568 120.400 -0.180 0.000 2.155 51 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 51 K C 1.985 178.540 176.600 -0.074 0.000 1.052 51 K CA 0.858 57.054 56.287 -0.151 0.000 0.948 51 K CB -0.099 32.274 32.500 -0.211 0.000 0.728 51 K HN 0.088 nan 8.250 nan 0.000 0.448 52 R N 0.776 121.248 120.500 -0.047 0.000 2.096 52 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 52 R C 2.252 178.563 176.300 0.018 0.000 1.127 52 R CA 0.934 57.033 56.100 -0.003 0.000 0.968 52 R CB -0.423 29.912 30.300 0.059 0.000 0.861 52 R HN 0.224 nan 8.270 nan 0.000 0.440 53 R N 1.028 121.550 120.500 0.037 0.000 2.127 53 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 53 R C 1.682 178.033 176.300 0.085 0.000 1.134 53 R CA 1.688 57.837 56.100 0.082 0.000 0.975 53 R CB 0.099 30.430 30.300 0.051 0.000 0.865 53 R HN -0.038 nan 8.270 nan 0.000 0.447 54 K N 0.110 120.516 120.400 0.010 0.000 2.001 54 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 54 K C 2.083 178.667 176.600 -0.026 0.000 1.048 54 K CA 1.691 57.972 56.287 -0.010 0.000 0.932 54 K CB -0.180 32.313 32.500 -0.011 0.000 0.715 54 K HN 0.176 nan 8.250 nan 0.000 0.437 55 R N 0.951 121.433 120.500 -0.030 0.000 2.091 55 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 55 R C 1.704 177.943 176.300 -0.102 0.000 1.136 55 R CA 1.613 57.679 56.100 -0.057 0.000 0.959 55 R CB -0.559 29.714 30.300 -0.046 0.000 0.856 55 R HN 0.279 nan 8.270 nan 0.000 0.437 56 D N 0.385 120.739 120.400 -0.076 0.000 2.092 56 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 56 D C 1.745 177.834 176.300 -0.353 0.000 0.994 56 D CA 1.414 55.314 54.000 -0.167 0.000 0.828 56 D CB -0.293 40.443 40.800 -0.108 0.000 0.963 56 D HN 0.158 nan 8.370 nan 0.000 0.450 57 F N 0.991 120.652 119.950 -0.483 0.000 2.367 57 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 57 F C 2.442 177.468 175.800 -1.290 0.000 1.094 57 F CA 0.376 57.801 58.000 -0.958 0.000 1.409 57 F CB -0.172 38.214 39.000 -1.023 0.000 1.064 57 F HN -0.190 nan 8.300 nan 0.000 0.528 58 R N 0.378 120.545 120.500 -0.554 0.000 2.115 58 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 58 R C 2.226 178.410 176.300 -0.193 0.000 1.133 58 R CA 2.042 57.986 56.100 -0.261 0.000 0.935 58 R CB -0.502 29.750 30.300 -0.080 0.000 0.853 58 R HN 0.261 nan 8.270 nan 0.000 0.433 59 R N 0.512 120.879 120.500 -0.223 0.000 2.115 59 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 59 R C 2.464 178.635 176.300 -0.214 0.000 1.100 59 R CA 0.688 56.678 56.100 -0.183 0.000 0.980 59 R CB -0.419 29.780 30.300 -0.168 0.000 0.875 59 R HN 0.248 nan 8.270 nan 0.000 0.445 60 L N 0.429 121.431 121.223 -0.368 0.000 2.013 60 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 60 L C 1.746 178.526 176.870 -0.150 0.000 1.073 60 L CA 1.471 56.086 54.840 -0.375 0.000 0.753 60 L CB -0.194 41.456 42.059 -0.681 0.000 0.890 60 L HN 0.292 nan 8.230 nan 0.000 0.432 61 W N -0.319 120.970 121.300 -0.017 0.000 2.409 61 W HA -0.129 4.531 4.660 0.000 0.000 0.299 61 W C 2.438 178.958 176.519 0.002 0.000 1.203 61 W CA 0.145 57.498 57.345 0.014 0.000 1.298 61 W CB -0.803 28.692 29.460 0.059 0.000 1.127 61 W HN 0.166 nan 8.180 nan 0.000 0.528 62 I N 0.406 121.077 120.570 0.168 0.000 2.208 62 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 62 I C 2.201 178.296 176.117 -0.038 0.000 1.097 62 I CA 1.129 62.432 61.300 0.006 0.000 1.363 62 I CB -1.799 36.066 38.000 -0.225 0.000 1.051 62 I HN -0.170 nan 8.210 nan 0.000 0.413 63 V N 1.127 121.017 119.914 -0.040 0.000 2.427 63 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 63 V C 2.708 178.818 176.094 0.026 0.000 1.051 63 V CA 1.377 63.660 62.300 -0.030 0.000 1.048 63 V CB -0.686 31.104 31.823 -0.055 0.000 0.666 63 V HN 0.347 nan 8.190 nan 0.000 0.456 64 R N 0.146 120.678 120.500 0.054 0.000 2.070 64 R HA -0.070 4.270 4.340 -0.000 0.000 0.233 64 R C 2.229 178.571 176.300 0.069 0.000 1.137 64 R CA 1.702 57.834 56.100 0.054 0.000 0.945 64 R CB -0.814 29.538 30.300 0.087 0.000 0.845 64 R HN 0.449 nan 8.270 nan 0.000 0.430 65 I N 1.473 122.128 120.570 0.142 0.000 2.099 65 I HA -0.316 3.854 4.170 -0.000 0.000 0.239 65 I C 2.381 178.691 176.117 0.321 0.000 1.066 65 I CA 1.555 62.995 61.300 0.233 0.000 1.324 65 I CB -0.534 37.641 38.000 0.291 0.000 1.037 65 I HN 0.154 nan 8.210 nan 0.000 0.401 66 N N 1.361 120.244 118.700 0.304 0.000 2.069 66 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 66 N C 1.757 177.398 175.510 0.219 0.000 1.031 66 N CA 1.953 55.185 53.050 0.304 0.000 0.852 66 N CB -0.206 38.381 38.487 0.167 0.000 1.018 66 N HN 0.348 nan 8.380 nan 0.000 0.423 67 A N -0.153 122.748 122.820 0.135 0.000 2.019 67 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 67 A C 2.260 179.906 177.584 0.104 0.000 1.164 67 A CA 1.752 53.843 52.037 0.091 0.000 0.644 67 A CB -0.855 18.170 19.000 0.040 0.000 0.805 67 A HN 0.463 nan 8.150 nan 0.000 0.449 68 A N -0.232 122.671 122.820 0.138 0.000 1.835 68 A HA -0.133 4.187 4.320 -0.000 0.000 0.213 68 A C 2.395 180.207 177.584 0.381 0.000 1.210 68 A CA 1.566 53.686 52.037 0.137 0.000 0.605 68 A CB -1.452 17.478 19.000 -0.118 0.000 0.860 68 A HN 1.183 nan 8.150 nan 0.000 0.447 69 C N -0.924 118.736 119.300 0.601 0.000 2.437 69 C HA 0.171 4.631 4.460 -0.000 0.000 0.283 69 C C 2.513 177.706 174.990 0.339 0.000 1.424 69 C CA 0.830 60.198 59.018 0.584 0.000 1.782 69 C CB -1.594 26.560 27.740 0.690 0.000 1.833 69 C HN 0.603 nan 8.230 nan 0.000 0.532 70 R N 0.953 121.612 120.500 0.265 0.000 2.189 70 R HA -0.119 4.221 4.340 -0.000 0.000 0.218 70 R C 2.487 178.857 176.300 0.117 0.000 1.074 70 R CA 1.346 57.547 56.100 0.169 0.000 0.991 70 R CB -0.406 29.977 30.300 0.138 0.000 0.883 70 R HN 0.780 nan 8.270 nan 0.000 0.457 71 Q N -0.838 119.023 119.800 0.101 0.000 2.123 71 Q HA -0.159 4.181 4.340 -0.000 0.000 0.199 71 Q C 1.373 177.351 176.000 -0.037 0.000 0.966 71 Q CA 1.107 56.911 55.803 0.001 0.000 0.845 71 Q CB 0.127 28.826 28.738 -0.065 0.000 0.907 71 Q HN 0.529 nan 8.270 nan 0.000 0.439 72 H N -1.014 118.118 119.070 0.103 0.000 2.428 72 H HA 0.109 4.665 4.556 -0.000 0.000 0.296 72 H C 0.552 175.901 175.328 0.035 0.000 1.062 72 H CA 1.429 57.516 56.048 0.064 0.000 1.350 72 H CB 0.622 30.418 29.762 0.057 0.000 1.403 72 H HN 0.445 nan 8.280 nan 0.000 0.533 73 G N 0.462 109.357 108.800 0.158 0.000 2.867 73 G HA2 0.030 3.990 3.960 -0.000 0.000 0.182 73 G HA3 0.030 3.990 3.960 -0.000 0.000 0.182 73 G C -0.549 174.398 174.900 0.077 0.000 1.029 73 G CA 0.026 45.183 45.100 0.095 0.000 1.093 73 G HN 0.469 nan 8.290 nan 0.000 0.585 74 L N -2.736 118.547 121.223 0.100 0.000 2.789 74 L HA 0.646 4.986 4.340 -0.000 0.000 0.258 74 L C -0.702 176.254 176.870 0.144 0.000 0.966 74 L CA -1.613 53.280 54.840 0.089 0.000 0.916 74 L CB 0.645 42.725 42.059 0.035 0.000 1.475 74 L HN 0.015 nan 8.230 nan 0.000 0.418 75 N N 0.620 119.403 118.700 0.137 0.000 2.444 75 N HA 0.079 4.819 4.740 -0.000 0.000 0.255 75 N C 0.287 175.953 175.510 0.260 0.000 1.255 75 N CA 0.020 53.178 53.050 0.181 0.000 0.933 75 N CB 0.732 39.304 38.487 0.142 0.000 1.143 75 N HN 0.905 nan 8.380 nan 0.000 0.453 76 Y N 1.633 122.032 120.300 0.165 0.000 2.181 76 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 76 Y C 2.464 178.463 175.900 0.165 0.000 1.146 76 Y CA 2.310 60.515 58.100 0.175 0.000 1.164 76 Y CB -0.223 38.301 38.460 0.108 0.000 0.982 76 Y HN 0.649 nan 8.280 nan 0.000 0.515 77 S N -1.381 114.475 115.700 0.259 0.000 2.382 77 S HA -0.207 4.263 4.470 -0.000 0.000 0.228 77 S C 1.869 176.527 174.600 0.096 0.000 1.027 77 S CA 1.687 59.973 58.200 0.144 0.000 0.991 77 S CB -1.181 62.115 63.200 0.161 0.000 0.823 77 S HN 0.531 nan 8.310 nan 0.000 0.469 78 T N 1.831 116.457 114.554 0.120 0.000 2.777 78 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 78 T C 1.300 176.093 174.700 0.154 0.000 1.040 78 T CA 1.239 63.413 62.100 0.124 0.000 1.141 78 T CB -0.555 68.368 68.868 0.092 0.000 0.868 78 T HN 0.390 nan 8.240 nan 0.000 0.444 79 F N 1.969 121.889 119.950 -0.051 0.000 2.026 79 F HA -0.084 4.443 4.527 -0.000 0.000 0.296 79 F C 1.946 177.653 175.800 -0.155 0.000 1.133 79 F CA 0.671 58.606 58.000 -0.109 0.000 1.188 79 F CB -0.935 37.991 39.000 -0.123 0.000 0.968 79 F HN 0.014 nan 8.300 nan 0.000 0.476 80 I N 0.292 120.884 120.570 0.037 0.000 2.208 80 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 80 I C 2.501 178.631 176.117 0.022 0.000 1.097 80 I CA 1.944 63.178 61.300 -0.109 0.000 1.363 80 I CB -1.247 36.544 38.000 -0.348 0.000 1.051 80 I HN 0.310 nan 8.210 nan 0.000 0.413 81 H N 0.469 119.529 119.070 -0.018 0.000 2.353 81 H HA -0.142 4.414 4.556 -0.000 0.000 0.298 81 H C 2.280 177.610 175.328 0.004 0.000 1.103 81 H CA 1.954 58.001 56.048 -0.002 0.000 1.293 81 H CB -0.681 29.084 29.762 0.005 0.000 1.372 81 H HN 0.283 nan 8.280 nan 0.000 0.501 82 G N 0.153 108.881 108.800 -0.120 0.000 2.418 82 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 82 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 82 G C 1.498 176.313 174.900 -0.141 0.000 1.158 82 G CA 0.973 45.964 45.100 -0.182 0.000 0.771 82 G HN 0.354 nan 8.290 nan 0.000 0.545 83 L N 0.460 121.660 121.223 -0.038 0.000 2.056 83 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 83 L C 2.566 179.400 176.870 -0.061 0.000 1.078 83 L CA 1.477 56.303 54.840 -0.023 0.000 0.749 83 L CB -0.623 41.458 42.059 0.037 0.000 0.901 83 L HN 0.121 nan 8.230 nan 0.000 0.433 84 K N -0.492 119.864 120.400 -0.074 0.000 2.209 84 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 84 K C 2.110 178.651 176.600 -0.099 0.000 1.048 84 K CA 1.253 57.501 56.287 -0.065 0.000 0.940 84 K CB 0.032 32.512 32.500 -0.033 0.000 0.729 84 K HN -0.048 nan 8.250 nan 0.000 0.451 85 K N -0.379 119.912 120.400 -0.182 0.000 2.067 85 K HA 0.159 4.479 4.320 -0.000 0.000 0.203 85 K C 1.880 178.410 176.600 -0.116 0.000 1.048 85 K CA 1.107 57.284 56.287 -0.184 0.000 0.954 85 K CB -0.315 31.988 32.500 -0.328 0.000 0.737 85 K HN 0.149 nan 8.250 nan 0.000 0.444 86 A N 0.326 123.079 122.820 -0.111 0.000 2.125 86 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 86 A C 1.094 178.644 177.584 -0.057 0.000 1.156 86 A CA 1.484 53.474 52.037 -0.078 0.000 0.671 86 A CB -0.643 18.312 19.000 -0.075 0.000 0.794 86 A HN 0.438 nan 8.150 nan 0.000 0.459 87 G N -0.202 108.565 108.800 -0.054 0.000 2.289 87 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.280 87 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.280 87 G C 0.030 174.912 174.900 -0.031 0.000 1.089 87 G CA 0.202 45.279 45.100 -0.038 0.000 0.939 87 G HN 1.476 nan 8.290 nan 0.000 0.499 88 I N -3.027 117.524 120.570 -0.031 0.000 2.621 88 I HA 0.524 4.694 4.170 -0.000 0.000 0.276 88 I C 0.782 176.886 176.117 -0.022 0.000 1.118 88 I CA -0.795 60.490 61.300 -0.025 0.000 1.159 88 I CB 1.278 39.264 38.000 -0.025 0.000 1.357 88 I HN 0.152 nan 8.210 nan 0.000 0.513 89 E N 3.009 123.197 120.200 -0.020 0.000 2.463 89 E HA -0.144 4.206 4.350 -0.000 0.000 0.201 89 E C 1.843 178.430 176.600 -0.022 0.000 1.045 89 E CA 0.721 57.110 56.400 -0.018 0.000 0.872 89 E CB 0.432 30.124 29.700 -0.013 0.000 0.797 89 E HN 0.771 nan 8.360 nan 0.000 0.538 90 V N 1.439 121.340 119.914 -0.021 0.000 2.220 90 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 90 V C 1.062 177.139 176.094 -0.028 0.000 1.056 90 V CA 2.480 64.767 62.300 -0.022 0.000 1.016 90 V CB -0.313 31.500 31.823 -0.017 0.000 0.639 90 V HN 0.320 nan 8.190 nan 0.000 0.446 91 D N 1.000 121.383 120.400 -0.027 0.000 2.541 91 D HA 0.080 4.720 4.640 -0.000 0.000 0.231 91 D C 0.377 176.640 176.300 -0.060 0.000 1.163 91 D CA -0.342 53.635 54.000 -0.038 0.000 1.077 91 D CB -0.607 40.174 40.800 -0.032 0.000 1.110 91 D HN 0.721 nan 8.370 nan 0.000 0.499 92 R N 1.247 121.706 120.500 -0.069 0.000 2.522 92 R HA 0.091 4.431 4.340 -0.000 0.000 0.284 92 R C 1.174 177.399 176.300 -0.125 0.000 1.032 92 R CA -0.095 55.956 56.100 -0.081 0.000 1.049 92 R CB 0.351 30.592 30.300 -0.097 0.000 0.956 92 R HN 0.031 nan 8.270 nan 0.000 0.422 93 K N 1.535 121.900 120.400 -0.059 0.000 2.228 93 K HA -0.294 4.026 4.320 -0.000 0.000 0.205 93 K C 1.530 177.980 176.600 -0.250 0.000 1.045 93 K CA 1.784 58.069 56.287 -0.005 0.000 0.931 93 K CB -0.227 32.409 32.500 0.226 0.000 0.727 93 K HN 0.666 nan 8.250 nan 0.000 0.458 94 N N 1.525 119.799 118.700 -0.710 0.000 2.058 94 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 94 N C 1.405 176.436 175.510 -0.799 0.000 1.037 94 N CA 1.400 53.485 53.050 -1.609 0.000 0.848 94 N CB -0.169 37.376 38.487 -1.570 0.000 1.021 94 N HN 0.138 nan 8.380 nan 0.000 0.422 95 L N 0.513 121.479 121.223 -0.428 0.000 2.610 95 L HA 0.137 4.477 4.340 -0.000 0.000 0.232 95 L C 1.942 178.747 176.870 -0.109 0.000 1.149 95 L CA 0.240 54.946 54.840 -0.223 0.000 0.872 95 L CB -0.264 41.709 42.059 -0.143 0.000 0.992 95 L HN 0.158 nan 8.230 nan 0.000 0.447 96 A N 0.315 123.071 122.820 -0.107 0.000 2.216 96 A HA -0.194 4.126 4.320 -0.000 0.000 0.214 96 A C 1.880 179.488 177.584 0.041 0.000 1.160 96 A CA 1.282 53.351 52.037 0.054 0.000 0.725 96 A CB -0.462 18.569 19.000 0.051 0.000 0.784 96 A HN 0.613 nan 8.150 nan 0.000 0.472 97 D N 0.715 121.076 120.400 -0.065 0.000 2.411 97 D HA -0.169 4.471 4.640 -0.000 0.000 0.226 97 D C 1.390 177.648 176.300 -0.069 0.000 0.988 97 D CA 0.564 54.523 54.000 -0.068 0.000 0.938 97 D CB -0.585 40.177 40.800 -0.064 0.000 0.883 97 D HN 0.543 nan 8.370 nan 0.000 0.525 98 L N 0.339 121.561 121.223 -0.002 0.000 2.263 98 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 98 L C 2.830 179.663 176.870 -0.062 0.000 1.111 98 L CA 1.055 55.925 54.840 0.050 0.000 0.773 98 L CB -0.674 41.518 42.059 0.222 0.000 0.906 98 L HN 0.071 nan 8.230 nan 0.000 0.439 99 A N -0.189 122.396 122.820 -0.391 0.000 2.032 99 A HA -0.154 4.166 4.320 -0.000 0.000 0.221 99 A C 2.271 179.727 177.584 -0.214 0.000 1.165 99 A CA 2.153 53.835 52.037 -0.591 0.000 0.645 99 A CB -0.542 17.948 19.000 -0.850 0.000 0.807 99 A HN 0.276 nan 8.150 nan 0.000 0.453 100 V N -0.895 118.941 119.914 -0.130 0.000 2.492 100 V HA 0.035 4.155 4.120 -0.000 0.000 0.241 100 V C 1.086 177.167 176.094 -0.022 0.000 1.041 100 V CA 0.703 62.968 62.300 -0.059 0.000 1.057 100 V CB -0.420 31.380 31.823 -0.038 0.000 0.711 100 V HN 0.415 nan 8.190 nan 0.000 0.468 101 R N 1.724 122.216 120.500 -0.013 0.000 2.196 101 R HA 0.306 4.646 4.340 -0.000 0.000 0.340 101 R C -0.569 175.751 176.300 0.032 0.000 1.043 101 R CA -0.152 55.953 56.100 0.010 0.000 0.883 101 R CB 0.422 30.727 30.300 0.008 0.000 1.078 101 R HN 0.284 nan 8.270 nan 0.000 0.462 102 E N 2.188 122.411 120.200 0.039 0.000 2.313 102 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 102 E C -1.946 174.713 176.600 0.098 0.000 1.406 102 E CA 0.168 56.603 56.400 0.059 0.000 0.668 102 E CB -0.804 28.929 29.700 0.056 0.000 1.135 102 E HN 0.550 nan 8.360 nan 0.000 0.375 103 P HA -0.194 nan 4.420 nan 0.000 0.218 103 P C 1.242 178.672 177.300 0.216 0.000 1.149 103 P CA 1.293 64.488 63.100 0.159 0.000 0.817 103 P CB 0.339 32.104 31.700 0.109 0.000 0.785 104 Q N -0.028 119.856 119.800 0.140 0.000 2.096 104 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 104 Q C 2.334 178.395 176.000 0.101 0.000 0.982 104 Q CA 1.373 57.243 55.803 0.112 0.000 0.850 104 Q CB -1.581 27.199 28.738 0.070 0.000 0.901 104 Q HN 0.103 nan 8.270 nan 0.000 0.422 105 V N 0.232 120.212 119.914 0.109 0.000 2.295 105 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 105 V C 1.871 178.036 176.094 0.119 0.000 1.049 105 V CA 1.891 64.246 62.300 0.092 0.000 1.024 105 V CB -0.638 31.241 31.823 0.093 0.000 0.648 105 V HN 0.323 nan 8.190 nan 0.000 0.447 106 F N 1.265 121.247 119.950 0.053 0.000 2.161 106 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 106 F C 2.261 178.070 175.800 0.016 0.000 1.089 106 F CA 1.302 59.353 58.000 0.086 0.000 1.282 106 F CB -0.446 38.637 39.000 0.139 0.000 1.010 106 F HN 0.072 nan 8.300 nan 0.000 0.485 107 A N -0.209 122.674 122.820 0.104 0.000 1.877 107 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 107 A C 2.228 179.649 177.584 -0.271 0.000 1.186 107 A CA 1.844 53.774 52.037 -0.180 0.000 0.620 107 A CB -1.007 18.004 19.000 0.019 0.000 0.822 107 A HN 0.506 nan 8.150 nan 0.000 0.443 108 E N -0.430 119.688 120.200 -0.138 0.000 2.204 108 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 108 E C 1.887 178.375 176.600 -0.188 0.000 0.990 108 E CA 0.692 57.010 56.400 -0.137 0.000 0.821 108 E CB -0.173 29.486 29.700 -0.069 0.000 0.750 108 E HN 0.653 nan 8.360 nan 0.000 0.477 109 L N 0.003 121.096 121.223 -0.217 0.000 2.141 109 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 109 L C 2.344 178.961 176.870 -0.423 0.000 1.094 109 L CA 0.537 55.232 54.840 -0.241 0.000 0.763 109 L CB -0.195 41.751 42.059 -0.188 0.000 0.908 109 L HN 0.079 nan 8.230 nan 0.000 0.437 110 V N -0.595 118.948 119.914 -0.618 0.000 2.358 110 V HA -0.193 3.928 4.120 -0.000 0.000 0.246 110 V C 2.473 178.274 176.094 -0.489 0.000 1.047 110 V CA 1.428 63.260 62.300 -0.780 0.000 1.035 110 V CB -0.463 30.872 31.823 -0.813 0.000 0.658 110 V HN 0.412 nan 8.190 nan 0.000 0.452 111 E N 0.176 120.162 120.200 -0.357 0.000 2.118 111 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 111 E C 2.403 178.886 176.600 -0.195 0.000 0.992 111 E CA 0.903 57.163 56.400 -0.234 0.000 0.804 111 E CB -0.371 29.226 29.700 -0.172 0.000 0.741 111 E HN 0.430 nan 8.360 nan 0.000 0.458 112 R N 0.537 120.920 120.500 -0.196 0.000 2.081 112 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 112 R C 2.245 178.446 176.300 -0.164 0.000 1.131 112 R CA 1.224 57.233 56.100 -0.151 0.000 0.960 112 R CB -0.825 29.398 30.300 -0.127 0.000 0.856 112 R HN 0.191 nan 8.270 nan 0.000 0.436 113 A N 1.740 124.418 122.820 -0.236 0.000 1.933 113 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 113 A C 2.022 179.493 177.584 -0.188 0.000 1.175 113 A CA 1.243 53.140 52.037 -0.233 0.000 0.628 113 A CB -0.193 18.569 19.000 -0.396 0.000 0.814 113 A HN 0.120 nan 8.150 nan 0.000 0.444 114 K N 0.041 120.319 120.400 -0.203 0.000 2.009 114 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 114 K C 2.239 178.782 176.600 -0.095 0.000 1.049 114 K CA 1.539 57.742 56.287 -0.140 0.000 0.929 114 K CB -0.819 31.597 32.500 -0.140 0.000 0.714 114 K HN 0.447 nan 8.250 nan 0.000 0.440 115 A N 1.354 124.117 122.820 -0.096 0.000 1.970 115 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 115 A C 2.405 179.950 177.584 -0.065 0.000 1.170 115 A CA 1.522 53.517 52.037 -0.070 0.000 0.645 115 A CB -0.463 18.496 19.000 -0.067 0.000 0.816 115 A HN 0.298 nan 8.150 nan 0.000 0.447 116 A N -1.078 121.693 122.820 -0.081 0.000 1.972 116 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 116 A C 2.174 179.714 177.584 -0.074 0.000 1.169 116 A CA 1.797 53.785 52.037 -0.081 0.000 0.635 116 A CB -0.402 18.537 19.000 -0.100 0.000 0.810 116 A HN 0.480 nan 8.150 nan 0.000 0.446 117 Q N -0.385 119.378 119.800 -0.062 0.000 2.020 117 Q HA 0.180 4.520 4.340 -0.000 0.000 0.198 117 Q C 0.910 176.912 176.000 0.002 0.000 0.974 117 Q CA 1.657 57.450 55.803 -0.016 0.000 0.829 117 Q CB -0.199 28.556 28.738 0.029 0.000 0.894 117 Q HN 0.653 nan 8.270 nan 0.000 0.433 118 G N 0.000 108.794 108.800 -0.011 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 45.096 45.100 -0.007 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925