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 3fau_1_A DATA FIRST_RESID 10 DATA SEQUENCE SLDLHGLHVD EALEHLMRVL EKKTEEFKQN GGKPYLSVIT GRXXXXXXXX DATA SEQUENCE XRIKPAVIKY LISHSFRFSE IKPGCLKVML 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.606 174.600 0.010 0.000 1.055 10 S CA 0.000 58.213 58.200 0.022 0.000 1.107 10 S CB 0.000 63.218 63.200 0.030 0.000 0.593 11 L N 2.959 124.178 121.223 -0.006 0.000 2.369 11 L HA 0.511 4.858 4.340 0.012 0.000 0.279 11 L C -0.530 176.352 176.870 0.019 0.000 1.108 11 L CA 0.381 55.214 54.840 -0.010 0.000 0.852 11 L CB 0.141 42.157 42.059 -0.072 0.000 1.169 11 L HN 0.624 nan 8.230 nan 0.000 0.452 12 D N 4.715 125.149 120.400 0.056 0.000 2.412 12 D HA 0.222 4.870 4.640 0.012 0.000 0.224 12 D C 0.443 176.796 176.300 0.088 0.000 1.093 12 D CA -0.068 53.972 54.000 0.067 0.000 0.850 12 D CB 0.768 41.607 40.800 0.065 0.000 1.046 12 D HN 0.648 nan 8.370 nan 0.000 0.507 13 L N 2.745 124.015 121.223 0.079 0.000 2.640 13 L HA 0.139 4.486 4.340 0.012 0.000 0.230 13 L C 1.286 178.194 176.870 0.065 0.000 1.123 13 L CA -0.341 54.540 54.840 0.068 0.000 0.900 13 L CB -0.147 41.931 42.059 0.033 0.000 1.146 13 L HN 0.498 nan 8.230 nan 0.000 0.484 14 H N 1.190 120.258 119.070 -0.003 0.000 2.964 14 H HA 0.064 4.627 4.556 0.012 0.000 0.328 14 H C 1.082 176.406 175.328 -0.008 0.000 1.030 14 H CA 1.277 57.320 56.048 -0.008 0.000 1.445 14 H CB 0.941 30.699 29.762 -0.006 0.000 1.449 14 H HN 0.331 nan 8.280 nan 0.000 0.581 15 G N 4.365 112.829 108.800 -0.559 0.000 2.176 15 G HA2 -0.245 3.722 3.960 0.012 0.000 0.253 15 G HA3 -0.245 3.722 3.960 0.012 0.000 0.253 15 G C 0.225 175.018 174.900 -0.178 0.000 0.979 15 G CA 0.238 45.078 45.100 -0.432 0.000 0.641 15 G HN 0.571 nan 8.290 nan 0.000 0.530 16 L N 1.295 122.452 121.223 -0.110 0.000 2.375 16 L HA 0.422 4.770 4.340 0.012 0.000 0.271 16 L C 1.330 178.197 176.870 -0.006 0.000 1.107 16 L CA -1.226 53.590 54.840 -0.040 0.000 0.806 16 L CB 0.879 42.924 42.059 -0.023 0.000 1.146 16 L HN 0.303 nan 8.230 nan 0.000 0.447 17 H N 1.684 120.714 119.070 -0.066 0.000 2.871 17 H HA -0.047 4.516 4.556 0.011 0.000 0.355 17 H C 0.792 176.093 175.328 -0.045 0.000 1.092 17 H CA 0.423 56.440 56.048 -0.052 0.000 1.420 17 H CB 1.596 31.331 29.762 -0.046 0.000 1.400 17 H HN 0.491 nan 8.280 nan 0.000 0.604 18 V N 4.395 124.046 119.914 -0.438 0.000 2.287 18 V HA -0.282 3.845 4.120 0.012 0.000 0.248 18 V C 1.581 177.685 176.094 0.017 0.000 1.053 18 V CA 2.645 64.828 62.300 -0.196 0.000 1.027 18 V CB -0.381 31.289 31.823 -0.255 0.000 0.646 18 V HN 0.792 nan 8.190 nan 0.000 0.447 19 D N -0.428 120.113 120.400 0.235 0.000 2.123 19 D HA -0.165 4.483 4.640 0.012 0.000 0.196 19 D C 2.200 178.565 176.300 0.108 0.000 0.992 19 D CA 1.772 55.889 54.000 0.195 0.000 0.833 19 D CB -0.208 40.733 40.800 0.235 0.000 0.954 19 D HN 0.597 nan 8.370 nan 0.000 0.455 20 E N 0.416 120.704 120.200 0.148 0.000 2.072 20 E HA 0.006 4.363 4.350 0.012 0.000 0.190 20 E C 2.024 178.643 176.600 0.032 0.000 0.982 20 E CA 1.047 57.474 56.400 0.044 0.000 0.803 20 E CB -0.392 29.316 29.700 0.014 0.000 0.755 20 E HN 0.219 nan 8.360 nan 0.000 0.453 21 A N 0.715 123.555 122.820 0.034 0.000 1.892 21 A HA -0.208 4.120 4.320 0.012 0.000 0.218 21 A C 2.242 179.806 177.584 -0.033 0.000 1.188 21 A CA 1.406 53.449 52.037 0.011 0.000 0.631 21 A CB -0.851 18.141 19.000 -0.014 0.000 0.822 21 A HN 0.224 nan 8.150 nan 0.000 0.447 22 L N -1.007 120.174 121.223 -0.069 0.000 2.046 22 L HA -0.209 4.139 4.340 0.012 0.000 0.208 22 L C 2.730 179.480 176.870 -0.199 0.000 1.077 22 L CA 1.876 56.614 54.840 -0.170 0.000 0.747 22 L CB -0.409 41.567 42.059 -0.138 0.000 0.896 22 L HN 0.641 nan 8.230 nan 0.000 0.432 23 E N -0.714 119.430 120.200 -0.094 0.000 2.077 23 E HA -0.306 4.051 4.350 0.012 0.000 0.193 23 E C 2.175 178.748 176.600 -0.044 0.000 0.989 23 E CA 1.350 57.706 56.400 -0.073 0.000 0.800 23 E CB -0.137 29.550 29.700 -0.022 0.000 0.746 23 E HN 0.540 nan 8.360 nan 0.000 0.452 24 H N -0.016 118.985 119.070 -0.115 0.000 2.353 24 H HA -0.150 4.413 4.556 0.012 0.000 0.300 24 H C 2.407 177.655 175.328 -0.134 0.000 1.090 24 H CA 1.348 57.336 56.048 -0.100 0.000 1.327 24 H CB 0.099 29.816 29.762 -0.075 0.000 1.383 24 H HN 0.244 nan 8.280 nan 0.000 0.508 25 L N 0.981 122.074 121.223 -0.217 0.000 2.012 25 L HA -0.220 4.127 4.340 0.012 0.000 0.210 25 L C 2.524 179.177 176.870 -0.361 0.000 1.073 25 L CA 1.663 56.307 54.840 -0.325 0.000 0.748 25 L CB -0.600 41.254 42.059 -0.341 0.000 0.891 25 L HN 0.313 nan 8.230 nan 0.000 0.431 26 M N -1.104 118.251 119.600 -0.407 0.000 2.080 26 M HA -0.236 4.252 4.480 0.012 0.000 0.260 26 M C 2.420 178.631 176.300 -0.148 0.000 1.068 26 M CA 1.939 57.044 55.300 -0.325 0.000 1.109 26 M CB -0.420 31.994 32.600 -0.310 0.000 1.342 26 M HN 0.173 nan 8.290 nan 0.000 0.405 27 R N -0.443 119.976 120.500 -0.135 0.000 2.075 27 R HA -0.060 4.287 4.340 0.012 0.000 0.232 27 R C 2.185 178.422 176.300 -0.106 0.000 1.126 27 R CA 1.151 57.203 56.100 -0.079 0.000 0.963 27 R CB -0.455 29.823 30.300 -0.036 0.000 0.858 27 R HN 0.233 nan 8.270 nan 0.000 0.435 28 V N 1.374 121.160 119.914 -0.214 0.000 2.307 28 V HA -0.197 3.930 4.120 0.012 0.000 0.245 28 V C 2.296 178.313 176.094 -0.128 0.000 1.045 28 V CA 1.495 63.666 62.300 -0.216 0.000 1.024 28 V CB -0.375 31.221 31.823 -0.378 0.000 0.651 28 V HN 0.288 nan 8.190 nan 0.000 0.449 29 L N -0.067 121.073 121.223 -0.137 0.000 2.083 29 L HA -0.234 4.113 4.340 0.012 0.000 0.209 29 L C 2.618 179.521 176.870 0.055 0.000 1.083 29 L CA 1.999 56.799 54.840 -0.066 0.000 0.752 29 L CB -0.466 41.494 42.059 -0.164 0.000 0.899 29 L HN 0.474 nan 8.230 nan 0.000 0.433 30 E N 0.505 120.734 120.200 0.049 0.000 2.058 30 E HA -0.274 4.083 4.350 0.012 0.000 0.194 30 E C 2.133 178.770 176.600 0.063 0.000 0.997 30 E CA 1.562 58.012 56.400 0.082 0.000 0.801 30 E CB 0.122 29.855 29.700 0.054 0.000 0.746 30 E HN 0.394 nan 8.360 nan 0.000 0.450 31 K N -0.081 120.334 120.400 0.025 0.000 2.057 31 K HA -0.086 4.241 4.320 0.012 0.000 0.206 31 K C 2.198 178.820 176.600 0.035 0.000 1.050 31 K CA 0.974 57.275 56.287 0.023 0.000 0.935 31 K CB 0.059 32.559 32.500 0.001 0.000 0.715 31 K HN -0.030 nan 8.250 nan 0.000 0.439 32 K N 0.393 120.809 120.400 0.026 0.000 2.097 32 K HA -0.084 4.243 4.320 0.012 0.000 0.205 32 K C 2.327 178.991 176.600 0.106 0.000 1.050 32 K CA 1.848 58.158 56.287 0.040 0.000 0.938 32 K CB -0.682 31.816 32.500 -0.004 0.000 0.718 32 K HN 0.370 nan 8.250 nan 0.000 0.442 33 T N -0.862 113.775 114.554 0.139 0.000 2.857 33 T HA -0.110 4.247 4.350 0.012 0.000 0.266 33 T C 1.964 176.772 174.700 0.181 0.000 1.048 33 T CA 1.184 63.405 62.100 0.201 0.000 1.139 33 T CB -0.078 68.929 68.868 0.232 0.000 0.874 33 T HN 0.085 nan 8.240 nan 0.000 0.455 34 E N 1.783 122.057 120.200 0.122 0.000 2.077 34 E HA -0.160 4.197 4.350 0.012 0.000 0.193 34 E C 2.175 178.822 176.600 0.078 0.000 0.989 34 E CA 1.637 58.088 56.400 0.086 0.000 0.800 34 E CB -0.433 29.303 29.700 0.060 0.000 0.746 34 E HN 0.666 nan 8.360 nan 0.000 0.452 35 E N -0.346 119.906 120.200 0.086 0.000 2.058 35 E HA -0.200 4.157 4.350 0.012 0.000 0.194 35 E C 1.926 178.589 176.600 0.104 0.000 0.997 35 E CA 1.575 58.020 56.400 0.075 0.000 0.801 35 E CB -0.773 28.967 29.700 0.066 0.000 0.746 35 E HN 0.427 nan 8.360 nan 0.000 0.450 36 F N 0.930 120.885 119.950 0.009 0.000 2.134 36 F HA -0.085 4.448 4.527 0.010 0.000 0.299 36 F C 1.947 177.756 175.800 0.015 0.000 1.097 36 F CA 1.655 59.662 58.000 0.012 0.000 1.264 36 F CB 0.022 39.036 39.000 0.023 0.000 1.001 36 F HN -0.046 nan 8.300 nan 0.000 0.479 37 K N -0.404 120.002 120.400 0.009 0.000 2.147 37 K HA -0.174 4.153 4.320 0.012 0.000 0.205 37 K C 2.002 178.523 176.600 -0.131 0.000 1.049 37 K CA 1.358 57.590 56.287 -0.091 0.000 0.936 37 K CB -0.147 32.367 32.500 0.024 0.000 0.722 37 K HN 0.340 nan 8.250 nan 0.000 0.446 38 Q N -0.169 119.584 119.800 -0.078 0.000 2.302 38 Q HA 0.047 4.394 4.340 0.012 0.000 0.202 38 Q C 0.967 176.914 176.000 -0.088 0.000 0.936 38 Q CA 0.902 56.667 55.803 -0.064 0.000 0.886 38 Q CB 0.399 29.122 28.738 -0.024 0.000 0.986 38 Q HN 0.343 nan 8.270 nan 0.000 0.487 39 N N -0.868 117.764 118.700 -0.113 0.000 2.145 39 N HA 0.132 4.879 4.740 0.012 0.000 0.219 39 N C 0.687 176.108 175.510 -0.147 0.000 1.266 39 N CA 0.838 53.830 53.050 -0.096 0.000 0.902 39 N CB 1.943 40.408 38.487 -0.037 0.000 1.078 39 N HN 0.170 nan 8.380 nan 0.000 0.513 40 G N 0.773 109.371 108.800 -0.336 0.000 2.601 40 G HA2 0.049 4.016 3.960 0.012 0.000 0.261 40 G HA3 0.049 4.016 3.960 0.012 0.000 0.261 40 G C 0.409 175.293 174.900 -0.027 0.000 1.289 40 G CA 0.157 44.997 45.100 -0.433 0.000 0.920 40 G HN 0.895 nan 8.290 nan 0.000 0.571 41 G N -0.975 107.901 108.800 0.127 0.000 2.466 41 G HA2 0.129 4.096 3.960 0.012 0.000 0.218 41 G HA3 0.129 4.096 3.960 0.012 0.000 0.218 41 G C 0.299 175.368 174.900 0.282 0.000 1.237 41 G CA 0.820 46.028 45.100 0.179 0.000 0.954 41 G HN 1.760 nan 8.290 nan 0.000 0.580 42 K N 2.381 122.865 120.400 0.140 0.000 2.437 42 K HA 0.198 4.525 4.320 0.012 0.000 0.277 42 K C -1.287 175.270 176.600 -0.072 0.000 1.073 42 K CA 0.026 56.316 56.287 0.004 0.000 1.105 42 K CB 0.549 32.959 32.500 -0.150 0.000 0.881 42 K HN 0.237 nan 8.250 nan 0.000 0.475 43 P HA 0.040 nan 4.420 nan 0.000 0.261 43 P C -1.273 175.848 177.300 -0.298 0.000 1.352 43 P CA 0.169 62.971 63.100 -0.497 0.000 0.891 43 P CB -0.082 31.492 31.700 -0.209 0.000 1.383 44 Y N -1.632 118.548 120.300 -0.200 0.000 2.655 44 Y HA 0.744 5.301 4.550 0.012 0.000 0.336 44 Y C -1.896 173.966 175.900 -0.064 0.000 1.154 44 Y CA -2.189 55.844 58.100 -0.112 0.000 1.055 44 Y CB 0.687 39.112 38.460 -0.059 0.000 1.295 44 Y HN -0.240 nan 8.280 nan 0.000 0.465 45 L N 2.696 123.946 121.223 0.045 0.000 2.409 45 L HA 0.716 5.063 4.340 0.012 0.000 0.272 45 L C -0.802 176.168 176.870 0.167 0.000 0.980 45 L CA -0.556 54.269 54.840 -0.024 0.000 0.826 45 L CB 2.122 44.146 42.059 -0.058 0.000 1.268 45 L HN 0.878 nan 8.230 nan 0.000 0.407 46 S N 3.702 119.515 115.700 0.190 0.000 2.537 46 S HA 0.795 5.272 4.470 0.012 0.000 0.275 46 S C -0.418 174.212 174.600 0.049 0.000 1.272 46 S CA -0.679 57.614 58.200 0.155 0.000 1.050 46 S CB 1.450 64.753 63.200 0.172 0.000 0.961 46 S HN 0.486 nan 8.310 nan 0.000 0.496 47 V N 3.785 123.711 119.914 0.020 0.000 2.483 47 V HA 0.375 4.502 4.120 0.012 0.000 0.297 47 V C -0.332 175.755 176.094 -0.012 0.000 1.027 47 V CA -0.707 61.581 62.300 -0.020 0.000 0.855 47 V CB 1.384 33.167 31.823 -0.068 0.000 0.995 47 V HN 0.915 nan 8.190 nan 0.000 0.424 48 I N 4.697 125.267 120.570 -0.001 0.000 2.291 48 I HA 0.176 4.353 4.170 0.012 0.000 0.292 48 I C 1.621 177.747 176.117 0.016 0.000 1.064 48 I CA -0.036 61.267 61.300 0.005 0.000 1.269 48 I CB 1.497 39.504 38.000 0.012 0.000 1.418 48 I HN 0.830 nan 8.210 nan 0.000 0.485 49 T N 1.763 116.319 114.554 0.003 0.000 3.014 49 T HA 0.313 4.670 4.350 0.012 0.000 0.263 49 T C 1.014 175.755 174.700 0.069 0.000 1.078 49 T CA 0.369 62.477 62.100 0.014 0.000 1.135 49 T CB 0.186 69.045 68.868 -0.016 0.000 0.895 49 T HN 0.899 nan 8.240 nan 0.000 0.480 50 G N 2.496 111.322 108.800 0.043 0.000 2.631 50 G HA2 0.093 4.060 3.960 0.012 0.000 0.504 50 G HA3 0.093 4.060 3.960 0.012 0.000 0.504 50 G C -0.237 174.673 174.900 0.017 0.000 1.306 50 G CA 0.026 45.147 45.100 0.034 0.000 0.897 50 G HN 1.212 nan 8.290 nan 0.000 0.520 62 I N 0.051 120.592 120.570 -0.048 0.000 2.716 62 I HA 0.079 4.256 4.170 0.012 0.000 0.259 62 I C 2.120 178.216 176.117 -0.035 0.000 1.172 62 I CA 1.179 62.450 61.300 -0.048 0.000 1.478 62 I CB -0.030 37.942 38.000 -0.046 0.000 1.104 62 I HN 0.038 nan 8.210 nan 0.000 0.439 63 K N 1.741 122.129 120.400 -0.021 0.000 2.009 63 K HA -0.106 4.221 4.320 0.012 0.000 0.210 63 K C -0.410 176.178 176.600 -0.021 0.000 1.049 63 K CA 2.134 58.408 56.287 -0.022 0.000 0.929 63 K CB -1.079 31.418 32.500 -0.004 0.000 0.714 63 K HN 0.301 nan 8.250 nan 0.000 0.440 64 P HA -0.111 nan 4.420 nan 0.000 0.216 64 P C 0.932 178.238 177.300 0.010 0.000 1.153 64 P CA 1.799 64.904 63.100 0.008 0.000 0.848 64 P CB -0.072 31.635 31.700 0.010 0.000 0.787 65 A N -0.588 122.231 122.820 -0.001 0.000 1.902 65 A HA -0.145 4.182 4.320 0.012 0.000 0.217 65 A C 2.340 179.937 177.584 0.022 0.000 1.181 65 A CA 1.723 53.767 52.037 0.012 0.000 0.623 65 A CB -1.708 17.285 19.000 -0.012 0.000 0.818 65 A HN 0.022 nan 8.150 nan 0.000 0.443 66 V N 0.673 120.572 119.914 -0.025 0.000 2.261 66 V HA -0.255 3.872 4.120 0.012 0.000 0.246 66 V C 2.455 178.515 176.094 -0.057 0.000 1.047 66 V CA 1.861 64.130 62.300 -0.051 0.000 1.015 66 V CB -0.669 31.089 31.823 -0.108 0.000 0.642 66 V HN 0.516 nan 8.190 nan 0.000 0.446 67 I N 0.374 120.883 120.570 -0.103 0.000 2.208 67 I HA -0.259 3.918 4.170 0.012 0.000 0.245 67 I C 2.450 178.579 176.117 0.019 0.000 1.097 67 I CA 1.981 63.197 61.300 -0.140 0.000 1.363 67 I CB -1.325 36.661 38.000 -0.024 0.000 1.051 67 I HN 0.437 nan 8.210 nan 0.000 0.413 68 K N 0.687 121.129 120.400 0.069 0.000 2.032 68 K HA -0.284 4.043 4.320 0.012 0.000 0.209 68 K C 2.528 179.222 176.600 0.157 0.000 1.048 68 K CA 1.866 58.218 56.287 0.109 0.000 0.927 68 K CB -0.590 31.969 32.500 0.098 0.000 0.712 68 K HN 0.242 nan 8.250 nan 0.000 0.441 69 Y N 1.478 121.819 120.300 0.068 0.000 2.145 69 Y HA -0.201 4.354 4.550 0.009 0.000 0.286 69 Y C 1.760 177.791 175.900 0.217 0.000 1.145 69 Y CA 1.751 59.935 58.100 0.140 0.000 1.148 69 Y CB -0.230 38.225 38.460 -0.008 0.000 0.981 69 Y HN 0.036 nan 8.280 nan 0.000 0.507 70 L N -0.218 121.008 121.223 0.006 0.000 2.012 70 L HA -0.254 4.093 4.340 0.012 0.000 0.210 70 L C 2.486 179.478 176.870 0.204 0.000 1.073 70 L CA 1.736 56.584 54.840 0.013 0.000 0.748 70 L CB -0.656 41.299 42.059 -0.174 0.000 0.891 70 L HN 0.295 nan 8.230 nan 0.000 0.431 71 I N -0.731 119.964 120.570 0.208 0.000 2.179 71 I HA -0.272 3.905 4.170 0.012 0.000 0.242 71 I C 2.574 178.748 176.117 0.094 0.000 1.088 71 I CA 1.228 62.654 61.300 0.211 0.000 1.357 71 I CB -0.306 37.813 38.000 0.200 0.000 1.051 71 I HN 0.161 nan 8.210 nan 0.000 0.409 72 S N -0.836 114.896 115.700 0.053 0.000 2.419 72 S HA -0.148 4.329 4.470 0.012 0.000 0.233 72 S C 1.460 175.915 174.600 -0.242 0.000 1.016 72 S CA 1.000 59.157 58.200 -0.072 0.000 0.974 72 S CB -0.348 62.816 63.200 -0.059 0.000 0.786 72 S HN 0.484 nan 8.310 nan 0.000 0.492 73 H N -0.256 118.740 119.070 -0.124 0.000 2.542 73 H HA 0.347 4.908 4.556 0.008 0.000 0.283 73 H C 0.370 175.582 175.328 -0.193 0.000 1.059 73 H CA 0.023 55.982 56.048 -0.148 0.000 1.162 73 H CB 0.427 30.070 29.762 -0.198 0.000 1.539 73 H HN 0.167 nan 8.280 nan 0.000 0.543 74 S N 0.404 116.096 115.700 -0.014 0.000 3.586 74 S HA -0.194 4.284 4.470 0.012 0.000 0.309 74 S C -0.089 174.461 174.600 -0.084 0.000 1.195 74 S CA 0.086 58.254 58.200 -0.054 0.000 0.895 74 S CB -1.886 61.247 63.200 -0.112 0.000 0.983 74 S HN 0.295 nan 8.310 nan 0.000 0.563 75 F N 2.309 122.299 119.950 0.066 0.000 2.471 75 F HA 0.333 4.867 4.527 0.011 0.000 0.365 75 F C 1.196 177.109 175.800 0.189 0.000 1.095 75 F CA -0.286 57.777 58.000 0.105 0.000 1.174 75 F CB 0.489 39.544 39.000 0.090 0.000 1.105 75 F HN 0.037 nan 8.300 nan 0.000 0.535 76 R N 4.261 124.915 120.500 0.257 0.000 2.543 76 R HA 0.477 4.824 4.340 0.012 0.000 0.277 76 R C -0.884 175.586 176.300 0.283 0.000 1.074 76 R CA -0.015 56.185 56.100 0.167 0.000 1.076 76 R CB 0.437 30.771 30.300 0.057 0.000 0.993 76 R HN 0.617 nan 8.270 nan 0.000 0.459 77 F N -1.534 118.454 119.950 0.063 0.000 2.713 77 F HA 0.693 5.226 4.527 0.011 0.000 0.311 77 F C -1.131 174.679 175.800 0.017 0.000 1.141 77 F CA -0.981 57.046 58.000 0.045 0.000 0.939 77 F CB 1.463 40.495 39.000 0.054 0.000 1.325 77 F HN 0.537 nan 8.300 nan 0.000 0.453 78 S N -0.273 115.524 115.700 0.162 0.000 2.596 78 S HA 0.501 4.979 4.470 0.012 0.000 0.270 78 S C -1.726 172.957 174.600 0.138 0.000 1.155 78 S CA -0.975 57.251 58.200 0.043 0.000 0.827 78 S CB 1.878 65.057 63.200 -0.035 0.000 1.130 78 S HN 1.053 nan 8.310 nan 0.000 0.467 79 E N 0.309 120.560 120.200 0.085 0.000 2.146 79 E HA 0.437 4.794 4.350 0.012 0.000 0.282 79 E C 0.171 176.786 176.600 0.025 0.000 0.989 79 E CA -0.665 55.782 56.400 0.077 0.000 0.799 79 E CB 0.654 30.397 29.700 0.072 0.000 1.088 79 E HN 0.632 nan 8.360 nan 0.000 0.397 80 I N 4.255 124.834 120.570 0.015 0.000 2.193 80 I HA -0.114 4.063 4.170 0.012 0.000 0.240 80 I C 0.741 176.854 176.117 -0.005 0.000 1.084 80 I CA 1.065 62.359 61.300 -0.010 0.000 1.365 80 I CB -0.100 37.892 38.000 -0.015 0.000 1.064 80 I HN 0.522 nan 8.210 nan 0.000 0.410 81 K N -0.362 120.039 120.400 0.002 0.000 2.578 81 K HA 0.452 4.779 4.320 0.012 0.000 0.287 81 K C -2.982 173.619 176.600 0.002 0.000 1.010 81 K CA -1.891 54.395 56.287 -0.001 0.000 0.889 81 K CB 0.982 33.477 32.500 -0.008 0.000 1.514 81 K HN -0.382 nan 8.250 nan 0.000 0.424 82 P HA 0.010 nan 4.420 nan 0.000 0.261 82 P C 0.468 177.762 177.300 -0.010 0.000 1.183 82 P CA 1.731 64.831 63.100 0.001 0.000 0.761 82 P CB 0.385 32.084 31.700 -0.003 0.000 0.785 83 G N 1.764 110.562 108.800 -0.003 0.000 2.176 83 G HA2 -0.223 3.744 3.960 0.012 0.000 0.253 83 G HA3 -0.223 3.744 3.960 0.012 0.000 0.253 83 G C -0.025 174.867 174.900 -0.013 0.000 0.979 83 G CA -0.095 44.997 45.100 -0.014 0.000 0.641 83 G HN 0.803 nan 8.290 nan 0.000 0.530 84 C N 1.107 120.406 119.300 -0.001 0.000 2.516 84 C HA 0.754 5.221 4.460 0.012 0.000 0.338 84 C C -0.079 174.924 174.990 0.022 0.000 1.132 84 C CA -1.010 58.011 59.018 0.004 0.000 1.310 84 C CB 0.209 27.949 27.740 -0.000 0.000 1.898 84 C HN 0.432 nan 8.230 nan 0.000 0.452 85 L N 4.871 126.107 121.223 0.023 0.000 2.334 85 L HA 0.561 4.908 4.340 0.012 0.000 0.276 85 L C -0.133 176.778 176.870 0.068 0.000 1.014 85 L CA -0.502 54.372 54.840 0.056 0.000 0.815 85 L CB 1.671 43.734 42.059 0.006 0.000 1.268 85 L HN 0.608 nan 8.230 nan 0.000 0.428 86 K N 2.488 122.939 120.400 0.086 0.000 2.264 86 K HA 0.454 4.781 4.320 0.012 0.000 0.277 86 K C -1.267 175.424 176.600 0.151 0.000 1.067 86 K CA -0.449 55.880 56.287 0.070 0.000 0.900 86 K CB 1.064 33.522 32.500 -0.071 0.000 1.124 86 K HN 0.359 nan 8.250 nan 0.000 0.469 87 V N 6.178 126.195 119.914 0.172 0.000 2.347 87 V HA 0.254 4.381 4.120 0.012 0.000 0.280 87 V C 0.187 176.404 176.094 0.205 0.000 1.021 87 V CA -0.918 61.492 62.300 0.184 0.000 0.847 87 V CB 1.313 33.166 31.823 0.050 0.000 0.990 87 V HN 0.828 nan 8.190 nan 0.000 0.444 88 M N 5.547 125.274 119.600 0.213 0.000 2.228 88 M HA 0.373 4.861 4.480 0.012 0.000 0.351 88 M C -0.125 176.267 176.300 0.154 0.000 1.233 88 M CA 0.278 55.660 55.300 0.135 0.000 1.129 88 M CB 0.319 32.972 32.600 0.087 0.000 1.604 88 M HN 0.414 nan 8.290 nan 0.000 0.457 89 L N 0.000 121.199 121.223 -0.039 0.000 2.949 89 L HA 0.000 4.347 4.340 0.012 0.000 0.249 89 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 89 L CB 0.000 41.932 42.059 -0.212 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502