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 3mrz_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 1.728 122.229 120.500 0.002 0.000 2.404 3 R HA 0.844 5.184 4.340 0.000 0.000 0.291 3 R C -0.771 175.531 176.300 0.003 0.000 1.025 3 R CA -0.434 55.667 56.100 0.003 0.000 0.991 3 R CB 0.953 31.255 30.300 0.003 0.000 1.053 3 R HN 0.529 nan 8.270 nan 0.000 0.479 4 A N 5.381 128.203 122.820 0.004 0.000 2.536 4 A HA 0.288 4.608 4.320 0.000 0.000 0.329 4 A C -0.643 176.944 177.584 0.005 0.000 1.321 4 A CA -0.827 51.213 52.037 0.004 0.000 0.804 4 A CB 0.484 19.486 19.000 0.004 0.000 1.126 4 A HN 0.669 nan 8.150 nan 0.000 0.480 5 K N 1.067 121.470 120.400 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 0.401 56.692 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 0.653 nan 8.250 nan 0.000 0.497 6 T N 1.687 116.248 114.554 0.011 0.000 2.822 6 T HA -0.161 4.189 4.350 0.000 0.000 0.270 6 T C 1.181 175.890 174.700 0.015 0.000 1.064 6 T CA 1.304 63.413 62.100 0.015 0.000 1.131 6 T CB -0.316 68.564 68.868 0.020 0.000 0.858 6 T HN 0.926 nan 8.240 nan 0.000 0.483 7 G N 0.489 109.297 108.800 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 0.936 175.845 174.900 0.016 0.000 1.257 7 G CA 0.098 45.205 45.100 0.012 0.000 0.956 7 G HN 0.346 nan 8.290 nan 0.000 0.560 8 V N 0.796 120.719 119.914 0.014 0.000 2.871 8 V HA -0.103 4.017 4.120 0.000 0.000 0.256 8 V C 2.979 179.085 176.094 0.020 0.000 1.082 8 V CA 1.742 64.052 62.300 0.017 0.000 1.105 8 V CB -0.283 31.547 31.823 0.011 0.000 0.713 8 V HN 0.697 nan 8.190 nan 0.000 0.473 9 V N 0.604 120.527 119.914 0.015 0.000 2.252 9 V HA -0.420 3.700 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 2.917 65.223 62.300 0.009 0.000 1.050 9 V CB -0.852 30.974 31.823 0.005 0.000 0.654 9 V HN 0.540 nan 8.190 nan 0.000 0.448 10 R N -0.178 120.342 120.500 0.033 0.000 2.062 10 R HA -0.179 4.161 4.340 0.000 0.000 0.231 10 R C 2.613 178.984 176.300 0.119 0.000 1.136 10 R CA 1.931 58.069 56.100 0.063 0.000 0.948 10 R CB -0.353 30.017 30.300 0.118 0.000 0.845 10 R HN 0.478 nan 8.270 nan 0.000 0.430 11 R N 0.467 121.033 120.500 0.111 0.000 2.117 11 R HA -0.168 4.172 4.340 0.000 0.000 0.243 11 R C 2.218 178.567 176.300 0.081 0.000 1.143 11 R CA 1.809 57.974 56.100 0.108 0.000 0.968 11 R CB -0.100 30.233 30.300 0.056 0.000 0.863 11 R HN 0.246 nan 8.270 nan 0.000 0.444 12 R N 0.135 120.661 120.500 0.043 0.000 2.075 12 R HA -0.060 4.280 4.340 0.000 0.000 0.232 12 R C 2.354 178.657 176.300 0.005 0.000 1.126 12 R CA 1.597 57.709 56.100 0.020 0.000 0.963 12 R CB -0.088 30.217 30.300 0.007 0.000 0.858 12 R HN 0.218 nan 8.270 nan 0.000 0.435 13 K N -0.613 119.773 120.400 -0.022 0.000 2.057 13 K HA -0.172 4.148 4.320 0.000 0.000 0.207 13 K C 1.893 178.430 176.600 -0.105 0.000 1.049 13 K CA 1.601 57.835 56.287 -0.087 0.000 0.931 13 K CB -0.157 32.250 32.500 -0.156 0.000 0.714 13 K HN 0.360 nan 8.250 nan 0.000 0.440 14 H N 0.736 119.804 119.070 -0.003 0.000 2.268 14 H HA -0.086 4.470 4.556 0.000 0.000 0.304 14 H C 2.198 177.519 175.328 -0.012 0.000 1.064 14 H CA 1.991 58.036 56.048 -0.004 0.000 1.316 14 H CB 0.090 29.852 29.762 0.001 0.000 1.386 14 H HN 0.149 nan 8.280 nan 0.000 0.496 15 K N 1.347 121.822 120.400 0.125 0.000 2.160 15 K HA -0.223 4.097 4.320 0.000 0.000 0.206 15 K C 2.072 178.684 176.600 0.021 0.000 1.047 15 K CA 1.854 58.173 56.287 0.054 0.000 0.930 15 K CB -0.070 32.450 32.500 0.033 0.000 0.720 15 K HN 0.176 nan 8.250 nan 0.000 0.450 16 K N 1.195 121.602 120.400 0.012 0.000 2.020 16 K HA -0.156 4.164 4.320 0.000 0.000 0.212 16 K C 2.096 178.684 176.600 -0.020 0.000 1.050 16 K CA 1.822 58.103 56.287 -0.010 0.000 0.929 16 K CB -0.135 32.353 32.500 -0.020 0.000 0.714 16 K HN 0.270 nan 8.250 nan 0.000 0.443 17 I N 0.931 121.490 120.570 -0.018 0.000 2.233 17 I HA -0.248 3.922 4.170 0.000 0.000 0.243 17 I C 2.426 178.529 176.117 -0.024 0.000 1.093 17 I CA 0.704 61.985 61.300 -0.031 0.000 1.380 17 I CB -0.064 37.916 38.000 -0.033 0.000 1.067 17 I HN 0.288 nan 8.210 nan 0.000 0.413 18 L N 0.926 122.153 121.223 0.006 0.000 2.187 18 L HA -0.253 4.087 4.340 0.000 0.000 0.213 18 L C 2.449 179.292 176.870 -0.045 0.000 1.100 18 L CA 1.618 56.455 54.840 -0.005 0.000 0.765 18 L CB -0.247 41.822 42.059 0.017 0.000 0.904 18 L HN 0.149 nan 8.230 nan 0.000 0.437 19 K N -0.749 119.625 120.400 -0.043 0.000 2.057 19 K HA -0.126 4.194 4.320 0.000 0.000 0.206 19 K C 1.966 178.511 176.600 -0.092 0.000 1.050 19 K CA 0.898 57.150 56.287 -0.060 0.000 0.935 19 K CB -0.155 32.321 32.500 -0.041 0.000 0.715 19 K HN 0.212 nan 8.250 nan 0.000 0.439 20 L N 0.659 121.831 121.223 -0.084 0.000 2.127 20 L HA -0.128 4.212 4.340 0.000 0.000 0.211 20 L C 2.199 178.959 176.870 -0.184 0.000 1.089 20 L CA 1.587 56.367 54.840 -0.100 0.000 0.757 20 L CB -1.094 40.923 42.059 -0.070 0.000 0.899 20 L HN 0.182 nan 8.230 nan 0.000 0.434 21 A N -1.550 121.145 122.820 -0.210 0.000 2.251 21 A HA -0.006 4.314 4.320 0.000 0.000 0.209 21 A C 0.987 178.197 177.584 -0.623 0.000 1.187 21 A CA -0.058 51.725 52.037 -0.423 0.000 0.823 21 A CB -0.108 18.839 19.000 -0.089 0.000 0.846 21 A HN 0.050 nan 8.150 nan 0.000 0.486 22 K N -0.029 120.164 120.400 -0.346 0.000 2.489 22 K HA 0.276 4.596 4.320 0.000 0.000 0.278 22 K C 1.151 177.565 176.600 -0.310 0.000 1.000 22 K CA 1.102 57.238 56.287 -0.251 0.000 1.012 22 K CB 0.452 32.867 32.500 -0.141 0.000 0.903 22 K HN 0.701 nan 8.250 nan 0.000 0.485 23 G N 2.194 110.886 108.800 -0.181 0.000 2.253 23 G HA2 -0.237 3.723 3.960 0.000 0.000 0.209 23 G HA3 -0.237 3.723 3.960 0.000 0.000 0.209 23 G C 0.523 175.483 174.900 0.100 0.000 0.997 23 G CA -0.257 44.801 45.100 -0.069 0.000 0.640 23 G HN 0.555 nan 8.290 nan 0.000 0.496 24 Y N -1.052 119.292 120.300 0.073 0.000 2.823 24 Y HA 0.453 5.003 4.550 -0.000 0.000 0.490 24 Y C 1.155 177.170 175.900 0.192 0.000 1.448 24 Y CA -0.236 57.943 58.100 0.131 0.000 2.123 24 Y CB 0.280 38.810 38.460 0.117 0.000 1.805 24 Y HN 0.237 nan 8.280 nan 0.000 0.665 25 W N 0.115 121.544 121.300 0.215 0.000 2.761 25 W HA 0.407 5.067 4.660 -0.000 0.000 0.340 25 W C 0.140 176.707 176.519 0.081 0.000 1.072 25 W CA -0.112 57.296 57.345 0.104 0.000 1.215 25 W CB 1.287 30.784 29.460 0.062 0.000 1.420 25 W HN 0.779 nan 8.180 nan 0.000 0.519 26 G N 3.440 112.028 108.800 -0.354 0.000 2.578 26 G HA2 -0.378 3.582 3.960 0.000 0.000 0.313 26 G HA3 -0.378 3.582 3.960 0.000 0.000 0.313 26 G C 0.810 175.722 174.900 0.020 0.000 1.324 26 G CA 0.912 45.926 45.100 -0.143 0.000 0.955 26 G HN 0.723 nan 8.290 nan 0.000 0.541 27 L N 0.394 121.656 121.223 0.065 0.000 2.349 27 L HA -0.037 4.303 4.340 0.000 0.000 0.220 27 L C 2.951 179.880 176.870 0.098 0.000 1.130 27 L CA 1.550 56.427 54.840 0.062 0.000 0.791 27 L CB -0.465 41.629 42.059 0.059 0.000 0.918 27 L HN 0.617 nan 8.230 nan 0.000 0.444 28 R N 0.666 121.259 120.500 0.155 0.000 2.249 28 R HA -0.138 4.202 4.340 0.000 0.000 0.230 28 R C 1.547 177.986 176.300 0.232 0.000 1.121 28 R CA 1.451 57.663 56.100 0.186 0.000 0.997 28 R CB 0.071 30.500 30.300 0.215 0.000 0.867 28 R HN 0.437 nan 8.270 nan 0.000 0.465 29 S N -1.469 114.340 115.700 0.181 0.000 2.855 29 S HA 0.276 4.746 4.470 0.000 0.000 0.249 29 S C 0.214 174.841 174.600 0.045 0.000 1.033 29 S CA -0.789 57.489 58.200 0.130 0.000 1.038 29 S CB 0.798 64.069 63.200 0.117 0.000 0.960 29 S HN 0.081 nan 8.310 nan 0.000 0.548 30 K N 1.348 121.775 120.400 0.045 0.000 2.554 30 K HA 0.319 4.639 4.320 0.000 0.000 0.211 30 K C 0.103 176.709 176.600 0.010 0.000 1.226 30 K CA 0.316 56.611 56.287 0.012 0.000 1.025 30 K CB 1.111 33.609 32.500 -0.002 0.000 1.021 30 K HN 0.544 nan 8.250 nan 0.000 0.600 34 K N 1.665 122.118 120.400 0.088 0.000 2.160 34 K HA -0.013 4.307 4.320 0.000 0.000 0.206 34 K C 1.978 178.643 176.600 0.108 0.000 1.047 34 K CA 1.756 58.099 56.287 0.094 0.000 0.930 34 K CB -0.142 32.410 32.500 0.087 0.000 0.720 34 K HN 0.370 nan 8.250 nan 0.000 0.450 35 A N 1.616 124.505 122.820 0.116 0.000 1.908 35 A HA -0.224 4.096 4.320 0.000 0.000 0.218 35 A C 2.246 179.877 177.584 0.079 0.000 1.181 35 A CA 1.695 53.818 52.037 0.143 0.000 0.627 35 A CB -0.515 18.558 19.000 0.123 0.000 0.818 35 A HN 0.289 nan 8.150 nan 0.000 0.445 36 R N -0.119 120.406 120.500 0.042 0.000 2.094 36 R HA -0.213 4.127 4.340 0.000 0.000 0.239 36 R C 2.128 178.392 176.300 -0.061 0.000 1.137 36 R CA 2.057 58.112 56.100 -0.075 0.000 0.943 36 R CB -0.376 29.963 30.300 0.065 0.000 0.850 36 R HN 0.714 nan 8.270 nan 0.000 0.433 37 E N -0.797 119.526 120.200 0.206 0.000 2.070 37 E HA -0.200 4.150 4.350 0.000 0.000 0.197 37 E C 1.934 178.641 176.600 0.178 0.000 1.004 37 E CA 2.089 58.686 56.400 0.329 0.000 0.805 37 E CB -0.180 29.628 29.700 0.179 0.000 0.744 37 E HN 0.455 nan 8.360 nan 0.000 0.451 38 T N 1.731 116.323 114.554 0.064 0.000 2.759 38 T HA -0.134 4.216 4.350 0.000 0.000 0.269 38 T C 1.988 176.661 174.700 -0.045 0.000 1.042 38 T CA 0.835 62.920 62.100 -0.025 0.000 1.140 38 T CB -0.190 68.645 68.868 -0.055 0.000 0.864 38 T HN 0.091 nan 8.240 nan 0.000 0.455 39 L N -0.352 120.845 121.223 -0.044 0.000 2.046 39 L HA -0.025 4.315 4.340 0.000 0.000 0.208 39 L C 2.329 179.112 176.870 -0.144 0.000 1.077 39 L CA 1.430 56.212 54.840 -0.096 0.000 0.747 39 L CB -0.697 41.229 42.059 -0.222 0.000 0.896 39 L HN 0.239 nan 8.230 nan 0.000 0.432 40 F N 0.141 120.080 119.950 -0.020 0.000 2.120 40 F HA -0.295 4.232 4.527 -0.000 0.000 0.300 40 F C 2.663 178.390 175.800 -0.121 0.000 1.095 40 F CA 1.120 59.089 58.000 -0.053 0.000 1.249 40 F CB -0.614 38.354 39.000 -0.052 0.000 0.995 40 F HN 0.058 nan 8.300 nan 0.000 0.480 41 A N 0.139 122.947 122.820 -0.019 0.000 1.877 41 A HA -0.088 4.232 4.320 0.000 0.000 0.216 41 A C 2.383 179.698 177.584 -0.448 0.000 1.186 41 A CA 1.725 53.556 52.037 -0.342 0.000 0.620 41 A CB -1.326 17.437 19.000 -0.395 0.000 0.822 41 A HN 0.318 nan 8.150 nan 0.000 0.443 42 A N -0.484 122.231 122.820 -0.175 0.000 1.933 42 A HA 0.123 4.443 4.320 0.000 0.000 0.218 42 A C 2.385 180.036 177.584 0.111 0.000 1.175 42 A CA 1.971 54.030 52.037 0.037 0.000 0.628 42 A CB -1.383 17.678 19.000 0.102 0.000 0.814 42 A HN 0.715 nan 8.150 nan 0.000 0.444 43 G N 0.195 109.029 108.800 0.057 0.000 2.480 43 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 43 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 43 G C 1.315 176.294 174.900 0.132 0.000 1.200 43 G CA 1.050 46.204 45.100 0.089 0.000 0.782 43 G HN 0.532 nan 8.290 nan 0.000 0.554 44 N N -0.346 118.407 118.700 0.089 0.000 2.453 44 N HA -0.030 4.710 4.740 0.000 0.000 0.183 44 N C 1.718 177.378 175.510 0.250 0.000 1.041 44 N CA 0.494 53.621 53.050 0.129 0.000 0.900 44 N CB -0.293 38.224 38.487 0.050 0.000 0.961 44 N HN 0.622 nan 8.380 nan 0.000 0.443 45 Y N 0.486 120.847 120.300 0.102 0.000 2.243 45 Y HA -0.052 4.498 4.550 0.000 0.000 0.293 45 Y C 2.394 178.403 175.900 0.182 0.000 1.124 45 Y CA 0.430 58.594 58.100 0.106 0.000 1.159 45 Y CB 0.073 38.657 38.460 0.206 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 0.363 0.000 1.902 46 A HA -0.287 4.033 4.320 0.000 0.000 0.217 46 A C 1.925 179.643 177.584 0.223 0.000 1.181 46 A CA 1.700 53.900 52.037 0.273 0.000 0.623 46 A CB -1.325 17.801 19.000 0.211 0.000 0.818 46 A HN 0.632 nan 8.150 nan 0.000 0.443 47 Y N 0.499 120.860 120.300 0.102 0.000 2.200 47 Y HA -0.038 4.512 4.550 0.000 0.000 0.290 47 Y C 2.613 178.532 175.900 0.031 0.000 1.137 47 Y CA 1.275 59.411 58.100 0.061 0.000 1.163 47 Y CB -0.461 38.028 38.460 0.049 0.000 0.988 47 Y HN 0.296 nan 8.280 nan 0.000 0.518 48 A N -0.600 122.231 122.820 0.018 0.000 1.930 48 A HA -0.172 4.148 4.320 0.000 0.000 0.217 48 A C 1.817 179.268 177.584 -0.222 0.000 1.175 48 A CA 1.674 53.617 52.037 -0.157 0.000 0.627 48 A CB -0.950 17.966 19.000 -0.140 0.000 0.815 48 A HN 0.647 nan 8.150 nan 0.000 0.443 49 H N -1.210 117.851 119.070 -0.016 0.000 2.555 49 H HA 0.070 4.626 4.556 -0.000 0.000 0.269 49 H C 2.051 177.351 175.328 -0.047 0.000 0.988 49 H CA 1.050 57.076 56.048 -0.038 0.000 1.178 49 H CB 0.001 29.749 29.762 -0.023 0.000 1.373 49 H HN 0.517 nan 8.280 nan 0.000 0.588 50 R N 0.745 121.248 120.500 0.005 0.000 2.093 50 R HA -0.052 4.288 4.340 0.000 0.000 0.224 50 R C 1.848 178.089 176.300 -0.097 0.000 1.101 50 R CA 0.606 56.680 56.100 -0.044 0.000 0.979 50 R CB 0.361 30.613 30.300 -0.079 0.000 0.877 50 R HN -0.042 nan 8.270 nan 0.000 0.441 51 K N 0.275 120.566 120.400 -0.181 0.000 2.155 51 K HA -0.033 4.287 4.320 0.000 0.000 0.203 51 K C 1.983 178.538 176.600 -0.074 0.000 1.052 51 K CA 0.852 57.048 56.287 -0.152 0.000 0.948 51 K CB -0.096 32.278 32.500 -0.211 0.000 0.728 51 K HN 0.087 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 -0.053 4.287 4.340 0.000 0.000 0.235 52 R C 2.251 178.562 176.300 0.018 0.000 1.127 52 R CA 0.932 57.031 56.100 -0.003 0.000 0.968 52 R CB -0.421 29.915 30.300 0.059 0.000 0.861 52 R HN 0.223 nan 8.270 nan 0.000 0.440 53 R N 1.025 121.548 120.500 0.038 0.000 2.127 53 R HA -0.165 4.175 4.340 0.000 0.000 0.238 53 R C 1.681 178.032 176.300 0.085 0.000 1.134 53 R CA 1.685 57.835 56.100 0.082 0.000 0.975 53 R CB 0.100 30.430 30.300 0.051 0.000 0.865 53 R HN -0.039 nan 8.270 nan 0.000 0.447 54 K N 0.115 120.520 120.400 0.010 0.000 2.001 54 K HA -0.071 4.249 4.320 0.000 0.000 0.208 54 K C 2.082 178.666 176.600 -0.026 0.000 1.048 54 K CA 1.692 57.973 56.287 -0.010 0.000 0.932 54 K CB -0.181 32.312 32.500 -0.011 0.000 0.715 54 K HN 0.177 nan 8.250 nan 0.000 0.437 55 R N 0.950 121.432 120.500 -0.030 0.000 2.105 55 R HA -0.142 4.198 4.340 0.000 0.000 0.239 55 R C 1.699 177.938 176.300 -0.102 0.000 1.135 55 R CA 1.607 57.673 56.100 -0.057 0.000 0.967 55 R CB -0.554 29.718 30.300 -0.046 0.000 0.861 55 R HN 0.279 nan 8.270 nan 0.000 0.442 56 D N 0.387 120.741 120.400 -0.077 0.000 2.092 56 D HA -0.171 4.469 4.640 0.000 0.000 0.193 56 D C 1.747 177.834 176.300 -0.355 0.000 0.994 56 D CA 1.409 55.308 54.000 -0.169 0.000 0.828 56 D CB -0.293 40.441 40.800 -0.110 0.000 0.963 56 D HN 0.158 nan 8.370 nan 0.000 0.450 57 F N 1.003 120.664 119.950 -0.482 0.000 2.293 57 F HA 0.073 4.600 4.527 -0.000 0.000 0.297 57 F C 2.447 177.475 175.800 -1.286 0.000 1.089 57 F CA 0.391 57.817 58.000 -0.956 0.000 1.377 57 F CB -0.176 38.212 39.000 -1.020 0.000 1.051 57 F HN -0.190 nan 8.300 nan 0.000 0.511 58 R N 0.368 120.535 120.500 -0.555 0.000 2.115 58 R HA -0.201 4.139 4.340 0.000 0.000 0.239 58 R C 2.227 178.411 176.300 -0.193 0.000 1.133 58 R CA 2.035 57.977 56.100 -0.262 0.000 0.935 58 R CB -0.497 29.755 30.300 -0.080 0.000 0.853 58 R HN 0.262 nan 8.270 nan 0.000 0.433 59 R N 0.506 120.872 120.500 -0.223 0.000 2.115 59 R HA -0.023 4.317 4.340 0.000 0.000 0.226 59 R C 2.463 178.635 176.300 -0.214 0.000 1.100 59 R CA 0.686 56.676 56.100 -0.184 0.000 0.980 59 R CB -0.419 29.780 30.300 -0.168 0.000 0.875 59 R HN 0.247 nan 8.270 nan 0.000 0.445 60 L N 0.432 121.434 121.223 -0.368 0.000 2.013 60 L HA -0.202 4.138 4.340 0.000 0.000 0.212 60 L C 1.749 178.529 176.870 -0.149 0.000 1.073 60 L CA 1.474 56.090 54.840 -0.374 0.000 0.753 60 L CB -0.195 41.456 42.059 -0.680 0.000 0.890 60 L HN 0.292 nan 8.230 nan 0.000 0.432 61 W N -0.321 120.969 121.300 -0.017 0.000 2.409 61 W HA -0.128 4.532 4.660 0.000 0.000 0.299 61 W C 2.437 178.958 176.519 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 28.693 29.460 0.059 0.000 1.127 61 W HN 0.167 nan 8.180 nan 0.000 0.528 62 I N 0.405 121.076 120.570 0.168 0.000 2.264 62 I HA -0.237 3.933 4.170 0.000 0.000 0.248 62 I C 2.200 178.295 176.117 -0.037 0.000 1.111 62 I CA 1.127 62.431 61.300 0.007 0.000 1.382 62 I CB -1.799 36.066 38.000 -0.224 0.000 1.060 62 I HN -0.170 nan 8.210 nan 0.000 0.418 63 V N 1.120 121.011 119.914 -0.039 0.000 2.427 63 V HA -0.202 3.918 4.120 0.000 0.000 0.248 63 V C 2.708 178.817 176.094 0.026 0.000 1.051 63 V CA 1.371 63.653 62.300 -0.029 0.000 1.048 63 V CB -0.683 31.107 31.823 -0.055 0.000 0.666 63 V HN 0.347 nan 8.190 nan 0.000 0.456 64 R N 0.153 120.686 120.500 0.055 0.000 2.070 64 R HA -0.071 4.269 4.340 0.000 0.000 0.233 64 R C 2.230 178.571 176.300 0.069 0.000 1.137 64 R CA 1.706 57.839 56.100 0.054 0.000 0.945 64 R CB -0.817 29.535 30.300 0.087 0.000 0.845 64 R HN 0.448 nan 8.270 nan 0.000 0.430 65 I N 1.476 122.132 120.570 0.143 0.000 2.099 65 I HA -0.318 3.853 4.170 0.000 0.000 0.239 65 I C 2.383 178.693 176.117 0.322 0.000 1.066 65 I CA 1.565 63.005 61.300 0.233 0.000 1.324 65 I CB -0.537 37.638 38.000 0.291 0.000 1.037 65 I HN 0.155 nan 8.210 nan 0.000 0.401 66 N N 1.355 120.238 118.700 0.305 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 1.955 55.187 53.050 0.304 0.000 0.852 66 N CB -0.208 38.380 38.487 0.167 0.000 1.018 66 N HN 0.349 nan 8.380 nan 0.000 0.423 67 A N -0.147 122.754 122.820 0.135 0.000 2.019 67 A HA 0.133 4.453 4.320 0.000 0.000 0.219 67 A C 2.261 179.907 177.584 0.104 0.000 1.164 67 A CA 1.756 53.847 52.037 0.091 0.000 0.644 67 A CB -0.859 18.166 19.000 0.040 0.000 0.805 67 A HN 0.463 nan 8.150 nan 0.000 0.449 68 A N -0.229 122.673 122.820 0.138 0.000 1.835 68 A HA -0.134 4.186 4.320 0.000 0.000 0.213 68 A C 2.393 180.205 177.584 0.379 0.000 1.210 68 A CA 1.570 53.689 52.037 0.137 0.000 0.605 68 A CB -1.452 17.477 19.000 -0.118 0.000 0.860 68 A HN 1.183 nan 8.150 nan 0.000 0.447 69 C N -0.936 118.723 119.300 0.599 0.000 2.437 69 C HA 0.175 4.635 4.460 0.000 0.000 0.283 69 C C 2.509 177.702 174.990 0.338 0.000 1.424 69 C CA 0.822 60.189 59.018 0.582 0.000 1.782 69 C CB -1.597 26.555 27.740 0.687 0.000 1.833 69 C HN 0.603 nan 8.230 nan 0.000 0.532 70 R N 0.951 121.609 120.500 0.264 0.000 2.189 70 R HA -0.116 4.224 4.340 0.000 0.000 0.218 70 R C 2.485 178.854 176.300 0.116 0.000 1.074 70 R CA 1.324 57.525 56.100 0.168 0.000 0.991 70 R CB -0.404 29.979 30.300 0.138 0.000 0.883 70 R HN 0.778 nan 8.270 nan 0.000 0.457 71 Q N -0.832 119.028 119.800 0.100 0.000 2.123 71 Q HA -0.159 4.181 4.340 0.000 0.000 0.199 71 Q C 1.373 177.350 176.000 -0.038 0.000 0.966 71 Q CA 1.111 56.914 55.803 0.000 0.000 0.845 71 Q CB 0.127 28.825 28.738 -0.067 0.000 0.907 71 Q HN 0.528 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 0.107 4.663 4.556 0.000 0.000 0.296 72 H C 0.556 175.905 175.328 0.035 0.000 1.062 72 H CA 1.432 57.518 56.048 0.064 0.000 1.350 72 H CB 0.615 30.411 29.762 0.056 0.000 1.403 72 H HN 0.446 nan 8.280 nan 0.000 0.533 73 G N 0.457 109.352 108.800 0.158 0.000 2.867 73 G HA2 0.029 3.989 3.960 0.000 0.000 0.182 73 G HA3 0.029 3.989 3.960 0.000 0.000 0.182 73 G C -0.546 174.400 174.900 0.077 0.000 1.029 73 G CA 0.027 45.184 45.100 0.095 0.000 1.093 73 G HN 0.469 nan 8.290 nan 0.000 0.585 74 L N -2.747 118.536 121.223 0.100 0.000 2.866 74 L HA 0.648 4.988 4.340 0.000 0.000 0.262 74 L C -0.702 176.255 176.870 0.144 0.000 0.986 74 L CA -1.615 53.278 54.840 0.089 0.000 0.925 74 L CB 0.652 42.731 42.059 0.035 0.000 1.484 74 L HN 0.014 nan 8.230 nan 0.000 0.414 75 N N 0.612 119.395 118.700 0.138 0.000 2.444 75 N HA 0.080 4.820 4.740 0.000 0.000 0.255 75 N C 0.286 175.952 175.510 0.261 0.000 1.255 75 N CA 0.014 53.173 53.050 0.182 0.000 0.933 75 N CB 0.738 39.310 38.487 0.142 0.000 1.143 75 N HN 0.905 nan 8.380 nan 0.000 0.453 76 Y N 1.635 122.034 120.300 0.165 0.000 2.181 76 Y HA -0.274 4.276 4.550 0.000 0.000 0.288 76 Y C 2.461 178.460 175.900 0.165 0.000 1.146 76 Y CA 2.308 60.513 58.100 0.175 0.000 1.164 76 Y CB -0.217 38.307 38.460 0.108 0.000 0.982 76 Y HN 0.649 nan 8.280 nan 0.000 0.515 77 S N -1.377 114.480 115.700 0.262 0.000 2.382 77 S HA -0.206 4.264 4.470 0.000 0.000 0.228 77 S C 1.867 176.526 174.600 0.097 0.000 1.027 77 S CA 1.679 59.967 58.200 0.146 0.000 0.991 77 S CB -1.179 62.118 63.200 0.162 0.000 0.823 77 S HN 0.531 nan 8.310 nan 0.000 0.469 78 T N 1.851 116.477 114.554 0.121 0.000 2.737 78 T HA 0.035 4.385 4.350 0.000 0.000 0.265 78 T C 1.301 176.094 174.700 0.154 0.000 1.038 78 T CA 1.246 63.421 62.100 0.124 0.000 1.144 78 T CB -0.562 68.362 68.868 0.093 0.000 0.866 78 T HN 0.388 nan 8.240 nan 0.000 0.434 79 F N 1.975 121.895 119.950 -0.050 0.000 2.026 79 F HA -0.090 4.437 4.527 0.000 0.000 0.296 79 F C 1.950 177.657 175.800 -0.155 0.000 1.133 79 F CA 0.687 58.621 58.000 -0.109 0.000 1.188 79 F CB -0.941 37.985 39.000 -0.123 0.000 0.968 79 F HN 0.014 nan 8.300 nan 0.000 0.476 80 I N 0.286 120.878 120.570 0.037 0.000 2.208 80 I HA -0.299 3.871 4.170 0.000 0.000 0.245 80 I C 2.500 178.630 176.117 0.022 0.000 1.097 80 I CA 1.945 63.179 61.300 -0.109 0.000 1.363 80 I CB -1.248 36.543 38.000 -0.348 0.000 1.051 80 I HN 0.311 nan 8.210 nan 0.000 0.413 81 H N 0.466 119.526 119.070 -0.017 0.000 2.353 81 H HA -0.141 4.415 4.556 0.000 0.000 0.298 81 H C 2.279 177.609 175.328 0.004 0.000 1.103 81 H CA 1.947 57.994 56.048 -0.002 0.000 1.293 81 H CB -0.677 29.089 29.762 0.005 0.000 1.372 81 H HN 0.282 nan 8.280 nan 0.000 0.501 82 G N 0.151 108.879 108.800 -0.120 0.000 2.418 82 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 82 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 82 G C 1.493 176.308 174.900 -0.142 0.000 1.158 82 G CA 0.967 45.957 45.100 -0.183 0.000 0.771 82 G HN 0.353 nan 8.290 nan 0.000 0.545 83 L N 0.463 121.663 121.223 -0.039 0.000 2.056 83 L HA 0.120 4.460 4.340 0.000 0.000 0.207 83 L C 2.565 179.398 176.870 -0.062 0.000 1.078 83 L CA 1.469 56.295 54.840 -0.024 0.000 0.749 83 L CB -0.628 41.453 42.059 0.037 0.000 0.901 83 L HN 0.120 nan 8.230 nan 0.000 0.433 84 K N -0.482 119.874 120.400 -0.074 0.000 2.209 84 K HA -0.149 4.171 4.320 0.000 0.000 0.204 84 K C 2.111 178.652 176.600 -0.099 0.000 1.048 84 K CA 1.257 57.504 56.287 -0.066 0.000 0.940 84 K CB 0.031 32.511 32.500 -0.033 0.000 0.729 84 K HN -0.048 nan 8.250 nan 0.000 0.451 85 K N -0.381 119.909 120.400 -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 1.108 57.285 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 0.150 nan 8.250 nan 0.000 0.444 86 A N 0.325 123.078 122.820 -0.112 0.000 2.125 86 A HA 0.023 4.343 4.320 0.000 0.000 0.219 86 A C 1.096 178.646 177.584 -0.057 0.000 1.156 86 A CA 1.481 53.471 52.037 -0.078 0.000 0.671 86 A CB -0.643 18.312 19.000 -0.076 0.000 0.794 86 A HN 0.437 nan 8.150 nan 0.000 0.459 87 G N -0.199 108.568 108.800 -0.054 0.000 2.289 87 G HA2 -0.182 3.778 3.960 0.000 0.000 0.280 87 G HA3 -0.182 3.778 3.960 0.000 0.000 0.280 87 G C 0.031 174.913 174.900 -0.031 0.000 1.089 87 G CA 0.204 45.281 45.100 -0.038 0.000 0.939 87 G HN 1.472 nan 8.290 nan 0.000 0.499 88 I N -3.023 117.528 120.570 -0.031 0.000 2.621 88 I HA 0.523 4.693 4.170 0.000 0.000 0.276 88 I C 0.783 176.886 176.117 -0.022 0.000 1.118 88 I CA -0.794 60.491 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 3.021 123.209 120.200 -0.020 0.000 2.463 89 E HA -0.143 4.207 4.350 0.000 0.000 0.201 89 E C 1.842 178.429 176.600 -0.022 0.000 1.045 89 E CA 0.710 57.099 56.400 -0.018 0.000 0.872 89 E CB 0.433 30.125 29.700 -0.013 0.000 0.797 89 E HN 0.771 nan 8.360 nan 0.000 0.538 90 V N 1.434 121.336 119.914 -0.021 0.000 2.220 90 V HA -0.262 3.858 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 2.478 64.765 62.300 -0.022 0.000 1.016 90 V CB -0.311 31.502 31.823 -0.017 0.000 0.639 90 V HN 0.320 nan 8.190 nan 0.000 0.446 91 D N 1.002 121.386 120.400 -0.027 0.000 2.541 91 D HA 0.080 4.720 4.640 0.000 0.000 0.231 91 D C 0.377 176.641 176.300 -0.061 0.000 1.163 91 D CA -0.343 53.634 54.000 -0.038 0.000 1.077 91 D CB -0.604 40.176 40.800 -0.032 0.000 1.110 91 D HN 0.721 nan 8.370 nan 0.000 0.499 92 R N 1.249 121.707 120.500 -0.069 0.000 2.522 92 R HA 0.091 4.431 4.340 0.000 0.000 0.284 92 R C 1.176 177.400 176.300 -0.125 0.000 1.032 92 R CA -0.096 55.955 56.100 -0.081 0.000 1.049 92 R CB 0.354 30.595 30.300 -0.097 0.000 0.956 92 R HN 0.030 nan 8.270 nan 0.000 0.422 93 K N 1.531 121.895 120.400 -0.059 0.000 2.173 93 K HA -0.293 4.027 4.320 0.000 0.000 0.207 93 K C 1.532 177.982 176.600 -0.250 0.000 1.046 93 K CA 1.787 58.071 56.287 -0.005 0.000 0.929 93 K CB -0.227 32.409 32.500 0.227 0.000 0.720 93 K HN 0.666 nan 8.250 nan 0.000 0.453 94 N N 1.521 119.794 118.700 -0.712 0.000 2.058 94 N HA -0.147 4.593 4.740 0.000 0.000 0.191 94 N C 1.407 176.436 175.510 -0.801 0.000 1.037 94 N CA 1.402 53.483 53.050 -1.614 0.000 0.848 94 N CB -0.167 37.375 38.487 -1.575 0.000 1.021 94 N HN 0.138 nan 8.380 nan 0.000 0.422 95 L N 0.503 121.469 121.223 -0.429 0.000 2.610 95 L HA 0.139 4.479 4.340 0.000 0.000 0.232 95 L C 1.948 178.753 176.870 -0.109 0.000 1.149 95 L CA 0.241 54.947 54.840 -0.223 0.000 0.872 95 L CB -0.262 41.711 42.059 -0.144 0.000 0.992 95 L HN 0.157 nan 8.230 nan 0.000 0.447 96 A N 0.327 123.083 122.820 -0.107 0.000 2.216 96 A HA -0.196 4.124 4.320 0.000 0.000 0.214 96 A C 1.880 179.489 177.584 0.041 0.000 1.160 96 A CA 1.297 53.366 52.037 0.053 0.000 0.725 96 A CB -0.465 18.565 19.000 0.050 0.000 0.784 96 A HN 0.614 nan 8.150 nan 0.000 0.472 97 D N 0.716 121.077 120.400 -0.065 0.000 2.411 97 D HA -0.170 4.470 4.640 0.000 0.000 0.226 97 D C 1.391 177.650 176.300 -0.069 0.000 0.988 97 D CA 0.572 54.532 54.000 -0.068 0.000 0.938 97 D CB -0.588 40.174 40.800 -0.064 0.000 0.883 97 D HN 0.543 nan 8.370 nan 0.000 0.525 98 L N 0.337 121.559 121.223 -0.001 0.000 2.263 98 L HA -0.192 4.148 4.340 0.000 0.000 0.216 98 L C 2.827 179.661 176.870 -0.061 0.000 1.111 98 L CA 1.055 55.925 54.840 0.050 0.000 0.773 98 L CB -0.672 41.519 42.059 0.221 0.000 0.906 98 L HN 0.071 nan 8.230 nan 0.000 0.439 99 A N -0.200 122.387 122.820 -0.388 0.000 2.032 99 A HA -0.151 4.169 4.320 0.000 0.000 0.221 99 A C 2.269 179.725 177.584 -0.213 0.000 1.165 99 A CA 2.136 53.820 52.037 -0.589 0.000 0.645 99 A CB -0.535 17.953 19.000 -0.853 0.000 0.807 99 A HN 0.276 nan 8.150 nan 0.000 0.453 100 V N -0.897 118.940 119.914 -0.129 0.000 2.492 100 V HA 0.036 4.156 4.120 0.000 0.000 0.241 100 V C 1.084 177.165 176.094 -0.022 0.000 1.041 100 V CA 0.697 62.961 62.300 -0.059 0.000 1.057 100 V CB -0.417 31.383 31.823 -0.038 0.000 0.711 100 V HN 0.414 nan 8.190 nan 0.000 0.468 101 R N 1.726 122.218 120.500 -0.013 0.000 2.196 101 R HA 0.307 4.647 4.340 0.000 0.000 0.340 101 R C -0.570 175.749 176.300 0.032 0.000 1.043 101 R CA -0.153 55.953 56.100 0.010 0.000 0.883 101 R CB 0.424 30.729 30.300 0.008 0.000 1.078 101 R HN 0.283 nan 8.270 nan 0.000 0.462 102 E N 2.183 122.407 120.200 0.039 0.000 2.313 102 E HA -0.127 4.223 4.350 0.000 0.000 0.190 102 E C -1.948 174.711 176.600 0.098 0.000 1.406 102 E CA 0.167 56.602 56.400 0.059 0.000 0.668 102 E CB -0.806 28.927 29.700 0.056 0.000 1.135 102 E HN 0.550 nan 8.360 nan 0.000 0.375 103 P HA -0.193 nan 4.420 nan 0.000 0.218 103 P C 1.243 178.673 177.300 0.216 0.000 1.149 103 P CA 1.292 64.488 63.100 0.159 0.000 0.817 103 P CB 0.339 32.105 31.700 0.109 0.000 0.785 104 Q N -0.028 119.855 119.800 0.140 0.000 2.096 104 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 104 Q C 2.334 178.394 176.000 0.101 0.000 0.982 104 Q CA 1.375 57.245 55.803 0.112 0.000 0.850 104 Q CB -1.579 27.201 28.738 0.070 0.000 0.901 104 Q HN 0.103 nan 8.270 nan 0.000 0.422 105 V N 0.230 120.209 119.914 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 1.893 64.249 62.300 0.092 0.000 1.024 105 V CB -0.637 31.242 31.823 0.093 0.000 0.648 105 V HN 0.324 nan 8.190 nan 0.000 0.447 106 F N 1.261 121.243 119.950 0.053 0.000 2.161 106 F HA -0.155 4.372 4.527 0.000 0.000 0.300 106 F C 2.262 178.071 175.800 0.016 0.000 1.089 106 F CA 1.302 59.354 58.000 0.086 0.000 1.282 106 F CB -0.447 38.636 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 -0.272 0.000 1.186 107 A CA 1.848 53.776 52.037 -0.182 0.000 0.620 107 A CB -1.007 18.002 19.000 0.016 0.000 0.822 107 A HN 0.506 nan 8.150 nan 0.000 0.443 108 E N -0.428 119.689 120.200 -0.139 0.000 2.153 108 E HA -0.119 4.231 4.350 0.000 0.000 0.194 108 E C 1.891 178.378 176.600 -0.189 0.000 0.988 108 E CA 0.699 57.017 56.400 -0.137 0.000 0.811 108 E CB -0.174 29.485 29.700 -0.069 0.000 0.746 108 E HN 0.653 nan 8.360 nan 0.000 0.466 109 L N 0.010 121.103 121.223 -0.217 0.000 2.141 109 L HA -0.165 4.175 4.340 0.000 0.000 0.209 109 L C 2.348 178.964 176.870 -0.423 0.000 1.094 109 L CA 0.545 55.241 54.840 -0.241 0.000 0.763 109 L CB -0.202 41.744 42.059 -0.188 0.000 0.908 109 L HN 0.080 nan 8.230 nan 0.000 0.437 110 V N -0.595 118.949 119.914 -0.618 0.000 2.358 110 V HA -0.193 3.927 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 1.430 63.262 62.300 -0.780 0.000 1.035 110 V CB -0.463 30.872 31.823 -0.812 0.000 0.658 110 V HN 0.413 nan 8.190 nan 0.000 0.452 111 E N 0.170 120.156 120.200 -0.357 0.000 2.118 111 E HA -0.196 4.154 4.350 0.000 0.000 0.195 111 E C 2.402 178.885 176.600 -0.195 0.000 0.992 111 E CA 0.899 57.159 56.400 -0.234 0.000 0.804 111 E CB -0.368 29.228 29.700 -0.173 0.000 0.741 111 E HN 0.430 nan 8.360 nan 0.000 0.458 112 R N 0.536 120.918 120.500 -0.196 0.000 2.081 112 R HA -0.023 4.317 4.340 0.000 0.000 0.235 112 R C 2.245 178.447 176.300 -0.164 0.000 1.131 112 R CA 1.221 57.230 56.100 -0.151 0.000 0.960 112 R CB -0.825 29.399 30.300 -0.127 0.000 0.856 112 R HN 0.190 nan 8.270 nan 0.000 0.436 113 A N 1.748 124.426 122.820 -0.236 0.000 1.933 113 A HA -0.145 4.175 4.320 0.000 0.000 0.218 113 A C 2.022 179.493 177.584 -0.187 0.000 1.175 113 A CA 1.248 53.146 52.037 -0.232 0.000 0.628 113 A CB -0.194 18.569 19.000 -0.395 0.000 0.814 113 A HN 0.121 nan 8.150 nan 0.000 0.444 114 K N 0.039 120.318 120.400 -0.202 0.000 2.009 114 K HA -0.106 4.214 4.320 0.000 0.000 0.210 114 K C 2.240 178.783 176.600 -0.094 0.000 1.049 114 K CA 1.535 57.739 56.287 -0.139 0.000 0.929 114 K CB -0.817 31.599 32.500 -0.140 0.000 0.714 114 K HN 0.448 nan 8.250 nan 0.000 0.440 115 A N 1.363 124.125 122.820 -0.096 0.000 1.970 115 A HA 0.073 4.393 4.320 0.000 0.000 0.216 115 A C 2.406 179.952 177.584 -0.065 0.000 1.170 115 A CA 1.527 53.522 52.037 -0.070 0.000 0.645 115 A CB -0.466 18.493 19.000 -0.067 0.000 0.816 115 A HN 0.298 nan 8.150 nan 0.000 0.447 116 A N -1.085 121.686 122.820 -0.081 0.000 1.972 116 A HA -0.196 4.124 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 1.795 53.783 52.037 -0.081 0.000 0.635 116 A CB -0.402 18.538 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 -0.061 0.000 2.020 117 Q HA 0.179 4.519 4.340 0.000 0.000 0.198 117 Q C 0.912 176.913 176.000 0.003 0.000 0.974 117 Q CA 1.658 57.452 55.803 -0.016 0.000 0.829 117 Q CB -0.201 28.554 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 -0.010 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