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 3na2_1_A DATA FIRST_RESID 3 DATA SEQUENCE PGVTDRIGQX ILEXFRTGXC LFSVRSPGGV AELYGGEARK VEITGTSLTI DATA SEQUENCE EREDWHLHCK LETVETVVFD LSPKDNGGIR XAVVFRDKHQ APVLRAAWLP DATA SEQUENCE RLXPETPSPP EQFWAFTQRY IDLPXVVDAR NRQLVFPG 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.313 177.300 0.022 0.000 1.155 3 P CA 0.000 63.110 63.100 0.016 0.000 0.800 3 P CB 0.000 31.708 31.700 0.013 0.000 0.726 4 G N 0.100 108.914 108.800 0.023 0.000 2.464 4 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.217 4 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.217 4 G C 1.307 176.232 174.900 0.042 0.000 1.138 4 G CA 1.231 46.349 45.100 0.029 0.000 0.793 4 G HN 0.198 nan 8.290 nan 0.000 0.539 5 V N 0.914 120.852 119.914 0.040 0.000 2.233 5 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 5 V C 3.066 179.199 176.094 0.064 0.000 1.050 5 V CA 2.413 64.746 62.300 0.054 0.000 1.010 5 V CB -1.095 30.753 31.823 0.042 0.000 0.637 5 V HN 0.350 nan 8.190 nan 0.000 0.444 6 T N -0.261 114.322 114.554 0.048 0.000 2.721 6 T HA -0.245 4.104 4.350 -0.001 0.000 0.268 6 T C 1.566 176.297 174.700 0.050 0.000 1.038 6 T CA 1.971 64.097 62.100 0.044 0.000 1.145 6 T CB -0.461 68.423 68.868 0.026 0.000 0.858 6 T HN 0.547 nan 8.240 nan 0.000 0.459 7 D N 0.385 120.816 120.400 0.051 0.000 2.117 7 D HA -0.019 4.621 4.640 -0.001 0.000 0.197 7 D C 2.397 178.752 176.300 0.092 0.000 0.987 7 D CA 0.926 54.961 54.000 0.058 0.000 0.829 7 D CB -0.198 40.631 40.800 0.048 0.000 0.961 7 D HN 0.325 nan 8.370 nan 0.000 0.460 8 R N -0.025 120.545 120.500 0.116 0.000 2.090 8 R HA -0.012 4.328 4.340 -0.001 0.000 0.228 8 R C 2.132 178.558 176.300 0.210 0.000 1.110 8 R CA 0.407 56.621 56.100 0.190 0.000 0.973 8 R CB -0.044 30.381 30.300 0.209 0.000 0.869 8 R HN 0.163 nan 8.270 nan 0.000 0.440 9 I N 0.244 120.910 120.570 0.161 0.000 2.127 9 I HA -0.178 3.992 4.170 -0.001 0.000 0.241 9 I C 2.474 178.662 176.117 0.119 0.000 1.075 9 I CA 1.788 63.190 61.300 0.170 0.000 1.334 9 I CB -1.752 36.336 38.000 0.146 0.000 1.040 9 I HN 0.258 nan 8.210 nan 0.000 0.405 10 G N 0.258 109.101 108.800 0.071 0.000 2.442 10 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.219 10 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.219 10 G C 1.112 176.062 174.900 0.082 0.000 1.141 10 G CA 0.217 45.338 45.100 0.034 0.000 0.763 10 G HN 0.485 nan 8.290 nan 0.000 0.554 14 L N 1.926 123.256 121.223 0.178 0.000 2.042 14 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 14 L C 1.192 178.247 176.870 0.309 0.000 1.076 14 L CA 1.601 56.565 54.840 0.207 0.000 0.749 14 L CB -0.347 41.794 42.059 0.137 0.000 0.893 14 L HN 0.295 nan 8.230 nan 0.000 0.432 18 R N 0.731 121.195 120.500 -0.060 0.000 2.189 18 R HA -0.012 4.328 4.340 -0.001 0.000 0.218 18 R C 1.893 178.084 176.300 -0.182 0.000 1.074 18 R CA 1.730 57.718 56.100 -0.186 0.000 0.991 18 R CB -0.437 29.889 30.300 0.044 0.000 0.883 18 R HN 0.580 nan 8.270 nan 0.000 0.457 19 T N -2.075 112.386 114.554 -0.154 0.000 2.867 19 T HA 0.036 4.386 4.350 -0.001 0.000 0.268 19 T C 1.191 175.765 174.700 -0.210 0.000 1.057 19 T CA 0.618 62.620 62.100 -0.165 0.000 1.136 19 T CB -0.242 68.468 68.868 -0.263 0.000 0.874 19 T HN 0.429 nan 8.240 nan 0.000 0.466 23 L N 2.122 123.094 121.223 -0.418 0.000 2.298 23 L HA 0.786 5.125 4.340 -0.001 0.000 0.284 23 L C -1.131 175.439 176.870 -0.500 0.000 1.013 23 L CA 0.017 54.572 54.840 -0.475 0.000 0.824 23 L CB 0.062 41.889 42.059 -0.387 0.000 1.221 23 L HN 0.516 nan 8.230 nan 0.000 0.418 24 F N 3.313 123.069 119.950 -0.323 0.000 2.394 24 F HA 0.635 5.162 4.527 -0.000 0.000 0.340 24 F C 0.753 176.383 175.800 -0.282 0.000 1.105 24 F CA 0.132 57.993 58.000 -0.232 0.000 1.124 24 F CB 1.816 40.681 39.000 -0.225 0.000 1.145 24 F HN 0.634 nan 8.300 nan 0.000 0.505 25 S N 2.497 118.197 115.700 0.001 0.000 2.536 25 S HA 0.860 5.330 4.470 -0.001 0.000 0.287 25 S C -1.447 173.151 174.600 -0.002 0.000 1.101 25 S CA -0.701 57.468 58.200 -0.053 0.000 0.950 25 S CB 1.610 64.773 63.200 -0.061 0.000 1.056 25 S HN 0.350 nan 8.310 nan 0.000 0.481 26 V N 3.317 123.211 119.914 -0.033 0.000 2.540 26 V HA 0.650 4.769 4.120 -0.001 0.000 0.302 26 V C -0.108 175.982 176.094 -0.006 0.000 1.035 26 V CA -0.745 61.549 62.300 -0.010 0.000 0.873 26 V CB 1.757 33.565 31.823 -0.025 0.000 0.992 26 V HN 0.976 nan 8.190 nan 0.000 0.428 27 R N 2.780 123.286 120.500 0.011 0.000 2.451 27 R HA 0.578 4.918 4.340 -0.001 0.000 0.307 27 R C 0.102 176.411 176.300 0.015 0.000 0.965 27 R CA -0.144 55.963 56.100 0.012 0.000 0.865 27 R CB 1.669 31.980 30.300 0.019 0.000 1.174 27 R HN 0.938 nan 8.270 nan 0.000 0.455 28 S N 3.306 119.013 115.700 0.011 0.000 2.686 28 S HA 0.393 4.862 4.470 -0.001 0.000 0.270 28 S C -1.702 172.906 174.600 0.012 0.000 1.194 28 S CA -1.082 57.125 58.200 0.012 0.000 0.990 28 S CB 1.212 64.418 63.200 0.009 0.000 1.029 28 S HN 0.476 nan 8.310 nan 0.000 0.560 29 P HA 0.160 nan 4.420 nan 0.000 0.229 29 P C 0.631 177.936 177.300 0.008 0.000 1.150 29 P CA 1.147 64.253 63.100 0.010 0.000 0.765 29 P CB -0.279 31.427 31.700 0.009 0.000 0.783 30 G N -2.533 106.272 108.800 0.007 0.000 4.802 30 G HA2 0.414 4.374 3.960 -0.001 0.000 0.238 30 G HA3 0.414 4.374 3.960 -0.001 0.000 0.238 30 G C 0.091 174.994 174.900 0.005 0.000 0.974 30 G CA 0.207 45.311 45.100 0.006 0.000 0.798 30 G HN 0.420 nan 8.290 nan 0.000 0.301 31 G N -0.760 108.043 108.800 0.005 0.000 2.690 31 G HA2 0.708 4.668 3.960 -0.001 0.000 0.293 31 G HA3 0.708 4.668 3.960 -0.001 0.000 0.293 31 G C -1.796 173.104 174.900 0.001 0.000 1.399 31 G CA -0.463 44.639 45.100 0.003 0.000 0.890 31 G HN 1.079 nan 8.290 nan 0.000 0.485 32 V N -0.204 119.708 119.914 -0.004 0.000 2.808 32 V HA 0.872 4.992 4.120 -0.001 0.000 0.308 32 V C -0.510 175.570 176.094 -0.024 0.000 1.099 32 V CA -0.144 62.149 62.300 -0.012 0.000 0.920 32 V CB 1.438 33.255 31.823 -0.010 0.000 1.014 32 V HN 1.804 nan 8.190 nan 0.000 0.425 33 A N 4.747 127.540 122.820 -0.045 0.000 2.324 33 A HA 0.906 5.226 4.320 -0.001 0.000 0.330 33 A C -0.409 177.096 177.584 -0.131 0.000 1.165 33 A CA -0.607 51.384 52.037 -0.076 0.000 0.813 33 A CB 1.088 20.036 19.000 -0.086 0.000 1.197 33 A HN 0.929 nan 8.150 nan 0.000 0.484 34 E N 1.320 121.422 120.200 -0.163 0.000 2.224 34 E HA 0.538 4.887 4.350 -0.001 0.000 0.265 34 E C -1.554 174.779 176.600 -0.445 0.000 0.878 34 E CA -0.295 55.939 56.400 -0.277 0.000 0.759 34 E CB 2.018 31.612 29.700 -0.177 0.000 1.164 34 E HN 0.585 nan 8.360 nan 0.000 0.414 35 L N 3.413 124.243 121.223 -0.654 0.000 2.362 35 L HA 0.560 4.900 4.340 -0.001 0.000 0.275 35 L C -1.079 175.471 176.870 -0.534 0.000 0.998 35 L CA -0.905 53.431 54.840 -0.840 0.000 0.820 35 L CB 0.785 41.976 42.059 -1.447 0.000 1.270 35 L HN 0.512 nan 8.230 nan 0.000 0.415 36 Y N 0.697 121.050 120.300 0.088 0.000 2.562 36 Y HA 0.872 5.422 4.550 -0.001 0.000 0.343 36 Y C 0.685 176.887 175.900 0.503 0.000 1.025 36 Y CA -0.652 57.601 58.100 0.255 0.000 1.082 36 Y CB 2.510 41.057 38.460 0.145 0.000 1.264 36 Y HN 0.716 nan 8.280 nan 0.000 0.478 37 G N -0.509 108.578 108.800 0.478 0.000 2.357 37 G HA2 0.356 4.316 3.960 -0.001 0.000 0.643 37 G HA3 0.356 4.316 3.960 -0.001 0.000 0.643 37 G C -0.176 174.713 174.900 -0.018 0.000 1.358 37 G CA -0.301 44.978 45.100 0.299 0.000 0.986 37 G HN 1.197 nan 8.290 nan 0.000 0.620 38 G N -0.711 107.900 108.800 -0.315 0.000 4.385 38 G HA2 0.525 4.484 3.960 -0.001 0.000 0.283 38 G HA3 0.525 4.484 3.960 -0.001 0.000 0.283 38 G C -0.241 174.248 174.900 -0.685 0.000 1.020 38 G CA 0.163 44.769 45.100 -0.822 0.000 0.790 38 G HN 0.545 nan 8.290 nan 0.000 0.420 39 E N 0.517 120.537 120.200 -0.300 0.000 2.260 39 E HA 0.578 4.928 4.350 -0.001 0.000 0.266 39 E C -0.706 176.040 176.600 0.243 0.000 0.887 39 E CA -0.536 55.859 56.400 -0.009 0.000 0.777 39 E CB 2.362 32.051 29.700 -0.019 0.000 1.205 39 E HN 0.198 nan 8.360 nan 0.000 0.414 40 A N 2.494 125.512 122.820 0.330 0.000 2.294 40 A HA 0.495 4.815 4.320 -0.001 0.000 0.330 40 A C 0.841 178.417 177.584 -0.013 0.000 1.133 40 A CA -0.466 51.628 52.037 0.095 0.000 0.836 40 A CB 0.862 19.825 19.000 -0.062 0.000 1.190 40 A HN 0.581 nan 8.150 nan 0.000 0.492 41 R N -0.175 120.269 120.500 -0.092 0.000 2.173 41 R HA 0.133 4.473 4.340 -0.001 0.000 0.208 41 R C 0.112 176.356 176.300 -0.093 0.000 1.035 41 R CA 0.826 56.879 56.100 -0.078 0.000 1.004 41 R CB 0.159 30.410 30.300 -0.083 0.000 0.917 41 R HN 0.611 nan 8.270 nan 0.000 0.462 42 K N 0.838 121.152 120.400 -0.143 0.000 2.565 42 K HA 0.287 4.606 4.320 -0.001 0.000 0.251 42 K C -1.746 174.739 176.600 -0.192 0.000 0.956 42 K CA -0.353 55.843 56.287 -0.152 0.000 0.809 42 K CB 2.294 34.690 32.500 -0.174 0.000 1.267 42 K HN -0.204 nan 8.250 nan 0.000 0.438 43 V N 2.869 122.698 119.914 -0.142 0.000 2.680 43 V HA 0.524 4.644 4.120 -0.001 0.000 0.309 43 V C -0.865 175.160 176.094 -0.115 0.000 1.052 43 V CA -0.640 61.569 62.300 -0.152 0.000 0.908 43 V CB 1.848 33.607 31.823 -0.107 0.000 1.001 43 V HN 0.850 nan 8.190 nan 0.000 0.431 44 E N 2.991 123.119 120.200 -0.120 0.000 2.304 44 E HA 0.631 4.980 4.350 -0.001 0.000 0.277 44 E C -1.951 174.609 176.600 -0.065 0.000 0.898 44 E CA -0.573 55.778 56.400 -0.083 0.000 0.764 44 E CB 2.095 31.745 29.700 -0.084 0.000 1.216 44 E HN 0.601 nan 8.360 nan 0.000 0.419 45 I N 2.575 123.120 120.570 -0.042 0.000 2.436 45 I HA 0.324 4.494 4.170 -0.001 0.000 0.289 45 I C -0.436 175.670 176.117 -0.019 0.000 1.010 45 I CA -0.306 60.977 61.300 -0.029 0.000 1.098 45 I CB 2.382 40.370 38.000 -0.020 0.000 1.266 45 I HN 0.323 nan 8.210 nan 0.000 0.434 46 T N 4.714 119.260 114.554 -0.014 0.000 2.963 46 T HA 0.528 4.878 4.350 -0.001 0.000 0.328 46 T C 0.630 175.326 174.700 -0.007 0.000 1.048 46 T CA 0.379 62.474 62.100 -0.009 0.000 1.033 46 T CB 0.821 69.685 68.868 -0.007 0.000 1.010 46 T HN 1.035 nan 8.240 nan 0.000 0.469 47 G N 3.838 112.635 108.800 -0.006 0.000 2.692 47 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.339 47 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.339 47 G C 1.080 175.978 174.900 -0.003 0.000 1.226 47 G CA 1.309 46.407 45.100 -0.004 0.000 0.979 47 G HN 1.201 nan 8.290 nan 0.000 0.549 48 T N -1.901 112.650 114.554 -0.004 0.000 3.186 48 T HA 0.613 4.963 4.350 -0.001 0.000 0.257 48 T C 0.510 175.203 174.700 -0.011 0.000 1.029 48 T CA 0.896 62.993 62.100 -0.005 0.000 0.916 48 T CB 0.292 69.159 68.868 -0.003 0.000 1.041 48 T HN 0.655 nan 8.240 nan 0.000 0.562 49 S N 1.607 117.301 115.700 -0.010 0.000 2.475 49 S HA 0.736 5.206 4.470 -0.001 0.000 0.298 49 S C -0.863 173.724 174.600 -0.021 0.000 1.119 49 S CA -0.837 57.358 58.200 -0.009 0.000 1.085 49 S CB 1.694 64.898 63.200 0.007 0.000 1.028 49 S HN 0.467 nan 8.310 nan 0.000 0.489 50 L N 2.691 123.890 121.223 -0.039 0.000 2.362 50 L HA 0.761 5.100 4.340 -0.001 0.000 0.271 50 L C -0.718 176.092 176.870 -0.101 0.000 1.002 50 L CA 0.222 55.016 54.840 -0.077 0.000 0.818 50 L CB 2.118 44.112 42.059 -0.110 0.000 1.298 50 L HN 0.611 nan 8.230 nan 0.000 0.420 51 T N 5.824 120.287 114.554 -0.151 0.000 2.881 51 T HA 0.642 4.991 4.350 -0.001 0.000 0.290 51 T C -0.734 173.773 174.700 -0.321 0.000 1.000 51 T CA -0.151 61.790 62.100 -0.266 0.000 0.978 51 T CB 1.010 69.748 68.868 -0.216 0.000 0.997 51 T HN 0.446 nan 8.240 nan 0.000 0.443 52 I N 2.949 123.282 120.570 -0.395 0.000 2.447 52 I HA 0.391 4.560 4.170 -0.001 0.000 0.287 52 I C -0.200 175.642 176.117 -0.458 0.000 1.023 52 I CA -0.711 60.312 61.300 -0.461 0.000 1.083 52 I CB 1.931 39.565 38.000 -0.609 0.000 1.245 52 I HN 0.512 nan 8.210 nan 0.000 0.434 53 E N 6.779 126.684 120.200 -0.493 0.000 2.165 53 E HA 0.533 4.883 4.350 -0.001 0.000 0.266 53 E C -0.873 175.448 176.600 -0.465 0.000 0.889 53 E CA -0.851 55.281 56.400 -0.447 0.000 0.756 53 E CB 2.383 31.724 29.700 -0.598 0.000 1.131 53 E HN 0.475 nan 8.360 nan 0.000 0.411 54 R N 1.354 121.470 120.500 -0.640 0.000 2.810 54 R HA 0.211 4.550 4.340 -0.001 0.000 0.245 54 R C 1.102 177.234 176.300 -0.280 0.000 1.168 54 R CA -0.727 55.041 56.100 -0.553 0.000 1.096 54 R CB 0.934 30.676 30.300 -0.930 0.000 1.259 54 R HN 0.588 nan 8.270 nan 0.000 0.518 55 E N 0.797 120.884 120.200 -0.189 0.000 2.085 55 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 55 E C 0.218 176.773 176.600 -0.074 0.000 0.994 55 E CA 1.963 58.313 56.400 -0.084 0.000 0.801 55 E CB 0.157 29.826 29.700 -0.053 0.000 0.743 55 E HN 0.548 nan 8.360 nan 0.000 0.453 56 D N -1.327 119.019 120.400 -0.091 0.000 2.571 56 D HA 0.011 4.651 4.640 -0.001 0.000 0.239 56 D C -0.303 176.044 176.300 0.079 0.000 1.267 56 D CA -0.463 53.527 54.000 -0.017 0.000 0.823 56 D CB -0.593 40.234 40.800 0.046 0.000 1.056 56 D HN 0.302 nan 8.370 nan 0.000 0.494 57 W N -0.162 121.104 121.300 -0.057 0.000 3.363 57 W HA 0.488 5.148 4.660 -0.001 0.000 0.306 57 W C -1.963 174.567 176.519 0.018 0.000 1.253 57 W CA -0.837 56.456 57.345 -0.087 0.000 1.195 57 W CB 0.041 29.494 29.460 -0.013 0.000 1.366 57 W HN -0.207 nan 8.180 nan 0.000 0.551 58 H N 2.326 121.604 119.070 0.347 0.000 2.572 58 H HA 0.616 5.172 4.556 -0.001 0.000 0.359 58 H C -1.029 174.417 175.328 0.197 0.000 1.134 58 H CA -1.107 55.023 56.048 0.136 0.000 1.187 58 H CB 3.261 33.008 29.762 -0.024 0.000 1.597 58 H HN 0.270 nan 8.280 nan 0.000 0.524 59 L N 3.360 124.673 121.223 0.150 0.000 2.341 59 L HA 0.339 4.679 4.340 -0.001 0.000 0.278 59 L C -1.137 175.540 176.870 -0.321 0.000 1.005 59 L CA -0.385 54.431 54.840 -0.041 0.000 0.818 59 L CB 1.070 43.091 42.059 -0.065 0.000 1.259 59 L HN 0.692 nan 8.230 nan 0.000 0.418 60 H N 3.940 122.996 119.070 -0.023 0.000 2.529 60 H HA 0.526 5.082 4.556 -0.000 0.000 0.348 60 H C -1.170 174.113 175.328 -0.076 0.000 1.079 60 H CA -0.568 55.449 56.048 -0.052 0.000 1.198 60 H CB 1.774 31.521 29.762 -0.024 0.000 1.521 60 H HN 0.649 nan 8.280 nan 0.000 0.514 61 C N 2.847 122.148 119.300 0.002 0.000 2.396 61 C HA 0.266 4.726 4.460 -0.001 0.000 0.321 61 C C 0.404 175.375 174.990 -0.032 0.000 1.233 61 C CA -1.145 57.842 59.018 -0.052 0.000 1.440 61 C CB 0.940 28.591 27.740 -0.149 0.000 2.110 61 C HN 0.676 nan 8.230 nan 0.000 0.473 62 K N 3.011 123.397 120.400 -0.022 0.000 2.180 62 K HA 0.240 4.559 4.320 -0.001 0.000 0.250 62 K C 0.966 177.552 176.600 -0.023 0.000 1.135 62 K CA -0.186 56.091 56.287 -0.017 0.000 1.037 62 K CB 0.298 32.793 32.500 -0.009 0.000 1.624 62 K HN 0.647 nan 8.250 nan 0.000 0.382 63 L N 1.173 122.376 121.223 -0.032 0.000 2.197 63 L HA -0.269 4.071 4.340 -0.001 0.000 0.215 63 L C 2.476 179.346 176.870 0.000 0.000 1.095 63 L CA 1.253 56.078 54.840 -0.024 0.000 0.764 63 L CB -0.389 41.658 42.059 -0.021 0.000 0.897 63 L HN 0.671 nan 8.230 nan 0.000 0.436 64 E N 0.657 120.856 120.200 -0.002 0.000 2.265 64 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 64 E C 1.849 178.450 176.600 0.001 0.000 0.996 64 E CA 1.748 58.149 56.400 0.001 0.000 0.832 64 E CB 0.033 29.732 29.700 -0.003 0.000 0.756 64 E HN 0.601 nan 8.360 nan 0.000 0.491 65 T N -1.964 112.591 114.554 0.001 0.000 3.129 65 T HA 0.122 4.472 4.350 -0.001 0.000 0.251 65 T C 0.827 175.537 174.700 0.017 0.000 1.117 65 T CA -0.132 61.968 62.100 -0.000 0.000 1.034 65 T CB 0.129 68.998 68.868 0.001 0.000 0.968 65 T HN -0.125 nan 8.240 nan 0.000 0.526 66 V N 2.648 122.584 119.914 0.037 0.000 2.405 66 V HA 0.278 4.398 4.120 -0.001 0.000 0.264 66 V C 1.379 177.504 176.094 0.053 0.000 1.048 66 V CA -0.126 62.222 62.300 0.080 0.000 0.966 66 V CB 0.716 32.623 31.823 0.141 0.000 1.015 66 V HN 0.414 nan 8.190 nan 0.000 0.477 67 E N 3.825 124.046 120.200 0.034 0.000 2.162 67 E HA 0.044 4.394 4.350 -0.001 0.000 0.193 67 E C 0.741 177.341 176.600 0.000 0.000 0.953 67 E CA 0.858 57.262 56.400 0.006 0.000 0.849 67 E CB 0.499 30.189 29.700 -0.017 0.000 0.810 67 E HN 0.810 nan 8.360 nan 0.000 0.470 68 T N -2.010 112.544 114.554 0.000 0.000 2.916 68 T HA 0.634 4.983 4.350 -0.001 0.000 0.305 68 T C -0.911 173.742 174.700 -0.079 0.000 1.119 68 T CA -0.975 61.096 62.100 -0.047 0.000 1.008 68 T CB 1.800 70.635 68.868 -0.057 0.000 1.129 68 T HN -0.150 nan 8.240 nan 0.000 0.480 69 V N 2.557 122.356 119.914 -0.192 0.000 2.350 69 V HA 0.446 4.566 4.120 -0.001 0.000 0.285 69 V C -0.100 175.719 176.094 -0.458 0.000 1.014 69 V CA -0.800 61.281 62.300 -0.365 0.000 0.831 69 V CB 1.464 33.019 31.823 -0.446 0.000 1.000 69 V HN 0.899 nan 8.190 nan 0.000 0.433 70 V N 5.669 125.397 119.914 -0.311 0.000 2.406 70 V HA 0.400 4.519 4.120 -0.001 0.000 0.272 70 V C -0.304 175.767 176.094 -0.038 0.000 1.043 70 V CA -0.343 61.838 62.300 -0.199 0.000 0.915 70 V CB 0.849 32.627 31.823 -0.075 0.000 0.988 70 V HN 0.579 nan 8.190 nan 0.000 0.466 71 F N 3.193 123.109 119.950 -0.057 0.000 2.391 71 F HA 0.461 4.988 4.527 -0.001 0.000 0.359 71 F C 0.269 176.116 175.800 0.079 0.000 1.122 71 F CA -1.531 56.475 58.000 0.010 0.000 1.120 71 F CB 1.002 39.960 39.000 -0.070 0.000 1.142 71 F HN 0.483 nan 8.300 nan 0.000 0.483 72 D N 4.071 124.660 120.400 0.316 0.000 2.425 72 D HA 0.431 5.070 4.640 -0.001 0.000 0.240 72 D C -1.722 174.622 176.300 0.074 0.000 1.080 72 D CA -0.366 53.728 54.000 0.157 0.000 0.836 72 D CB 1.228 42.069 40.800 0.068 0.000 1.125 72 D HN 0.357 nan 8.370 nan 0.000 0.525 73 L N 3.793 125.086 121.223 0.118 0.000 2.372 73 L HA 0.751 5.091 4.340 -0.001 0.000 0.274 73 L C -1.259 175.633 176.870 0.037 0.000 0.988 73 L CA -0.070 54.782 54.840 0.020 0.000 0.833 73 L CB 1.253 43.435 42.059 0.206 0.000 1.236 73 L HN 0.526 nan 8.230 nan 0.000 0.410 74 S N 4.464 120.150 115.700 -0.023 0.000 2.597 74 S HA 0.705 5.175 4.470 -0.001 0.000 0.274 74 S C -3.297 171.288 174.600 -0.026 0.000 1.132 74 S CA -1.047 57.151 58.200 -0.003 0.000 0.835 74 S CB 1.706 64.912 63.200 0.011 0.000 1.092 74 S HN 0.468 nan 8.310 nan 0.000 0.457 75 P HA 0.366 nan 4.420 nan 0.000 0.276 75 P C -0.940 176.349 177.300 -0.018 0.000 1.230 75 P CA -0.298 62.790 63.100 -0.020 0.000 0.776 75 P CB 0.456 32.149 31.700 -0.012 0.000 0.888 76 K N 1.669 122.056 120.400 -0.022 0.000 2.126 76 K HA 0.129 4.448 4.320 -0.001 0.000 0.257 76 K C 1.163 177.756 176.600 -0.011 0.000 1.007 76 K CA -0.453 55.823 56.287 -0.017 0.000 0.928 76 K CB 0.419 32.907 32.500 -0.020 0.000 1.013 76 K HN 0.330 nan 8.250 nan 0.000 0.473 77 D N 0.948 121.344 120.400 -0.008 0.000 2.097 77 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 77 D C 1.124 177.420 176.300 -0.006 0.000 0.984 77 D CA 1.203 55.200 54.000 -0.006 0.000 0.826 77 D CB -0.229 40.569 40.800 -0.003 0.000 0.973 77 D HN 0.580 nan 8.370 nan 0.000 0.460 78 N N 1.170 119.866 118.700 -0.006 0.000 2.635 78 N HA -0.066 4.674 4.740 -0.001 0.000 0.191 78 N C 0.958 176.463 175.510 -0.008 0.000 1.155 78 N CA 1.075 54.121 53.050 -0.006 0.000 0.927 78 N CB -0.124 38.359 38.487 -0.006 0.000 0.976 78 N HN 0.174 nan 8.380 nan 0.000 0.448 79 G N -0.824 107.970 108.800 -0.009 0.000 2.767 79 G HA2 0.384 4.344 3.960 -0.001 0.000 0.686 79 G HA3 0.384 4.344 3.960 -0.001 0.000 0.686 79 G C -0.050 174.842 174.900 -0.014 0.000 1.213 79 G CA -0.114 44.979 45.100 -0.011 0.000 0.803 79 G HN 1.068 nan 8.290 nan 0.000 0.603 80 G N -0.229 108.560 108.800 -0.018 0.000 2.423 80 G HA2 0.406 4.366 3.960 -0.001 0.000 0.684 80 G HA3 0.406 4.366 3.960 -0.001 0.000 0.684 80 G C -0.698 174.183 174.900 -0.032 0.000 1.309 80 G CA -0.276 44.810 45.100 -0.023 0.000 0.950 80 G HN 1.596 nan 8.290 nan 0.000 0.587 81 I N 0.851 121.394 120.570 -0.044 0.000 2.436 81 I HA 0.472 4.642 4.170 -0.001 0.000 0.289 81 I C 0.795 176.854 176.117 -0.095 0.000 1.010 81 I CA -0.803 60.458 61.300 -0.065 0.000 1.098 81 I CB 1.845 39.802 38.000 -0.070 0.000 1.266 81 I HN 0.775 nan 8.210 nan 0.000 0.434 85 V N 1.610 121.675 119.914 0.251 0.000 2.370 85 V HA 0.586 4.706 4.120 -0.001 0.000 0.283 85 V C -0.317 175.778 176.094 0.001 0.000 1.023 85 V CA -0.558 61.854 62.300 0.187 0.000 0.857 85 V CB 1.411 33.365 31.823 0.220 0.000 0.985 85 V HN 0.784 nan 8.190 nan 0.000 0.443 86 V N 5.579 125.426 119.914 -0.112 0.000 2.378 86 V HA 0.477 4.597 4.120 -0.001 0.000 0.288 86 V C -0.584 175.390 176.094 -0.200 0.000 1.016 86 V CA -0.492 61.769 62.300 -0.065 0.000 0.840 86 V CB 1.266 33.093 31.823 0.006 0.000 0.994 86 V HN 0.674 nan 8.190 nan 0.000 0.431 87 F N 4.690 124.690 119.950 0.083 0.000 2.404 87 F HA 0.614 5.141 4.527 -0.000 0.000 0.358 87 F C 0.934 176.756 175.800 0.036 0.000 1.120 87 F CA -0.426 57.608 58.000 0.055 0.000 1.144 87 F CB 0.768 39.811 39.000 0.071 0.000 1.133 87 F HN 0.330 nan 8.300 nan 0.000 0.495 88 R N 1.786 122.372 120.500 0.142 0.000 2.711 88 R HA 0.372 4.712 4.340 -0.001 0.000 0.284 88 R C -0.843 175.497 176.300 0.066 0.000 0.968 88 R CA -1.161 54.993 56.100 0.089 0.000 0.924 88 R CB 1.667 31.994 30.300 0.045 0.000 1.162 88 R HN 0.591 nan 8.270 nan 0.000 0.465 89 D N 0.933 121.361 120.400 0.047 0.000 2.478 89 D HA 0.064 4.704 4.640 -0.001 0.000 0.274 89 D C 0.413 176.688 176.300 -0.041 0.000 1.234 89 D CA -0.580 53.420 54.000 0.001 0.000 1.069 89 D CB 0.616 41.411 40.800 -0.009 0.000 1.113 89 D HN 0.305 nan 8.370 nan 0.000 0.571 90 K N -1.548 118.770 120.400 -0.136 0.000 2.281 90 K HA -0.129 4.190 4.320 -0.001 0.000 0.203 90 K C 1.046 177.553 176.600 -0.156 0.000 1.046 90 K CA 0.988 57.163 56.287 -0.187 0.000 0.938 90 K CB -0.149 32.174 32.500 -0.294 0.000 0.737 90 K HN 0.394 nan 8.250 nan 0.000 0.458 91 H N 0.085 119.164 119.070 0.015 0.000 2.549 91 H HA 0.129 4.685 4.556 -0.001 0.000 0.279 91 H C 0.219 175.555 175.328 0.014 0.000 1.018 91 H CA 0.230 56.286 56.048 0.013 0.000 1.175 91 H CB 0.786 30.555 29.762 0.013 0.000 1.485 91 H HN 0.139 nan 8.280 nan 0.000 0.543 92 Q N -1.818 118.043 119.800 0.101 0.000 2.374 92 Q HA -0.145 4.195 4.340 -0.001 0.000 0.218 92 Q C 0.558 176.602 176.000 0.074 0.000 0.691 92 Q CA 0.893 56.737 55.803 0.069 0.000 1.340 92 Q CB -2.365 26.408 28.738 0.058 0.000 1.498 92 Q HN 0.500 nan 8.270 nan 0.000 0.739 93 A N 2.589 125.466 122.820 0.096 0.000 2.520 93 A HA 0.434 4.753 4.320 -0.001 0.000 0.245 93 A C -1.739 175.890 177.584 0.075 0.000 1.072 93 A CA -0.562 51.525 52.037 0.083 0.000 0.761 93 A CB 0.049 19.106 19.000 0.095 0.000 1.004 93 A HN 0.045 nan 8.150 nan 0.000 0.499 94 P HA 0.131 nan 4.420 nan 0.000 0.276 94 P C 0.799 178.155 177.300 0.094 0.000 1.243 94 P CA 0.023 63.178 63.100 0.090 0.000 0.768 94 P CB 1.097 32.845 31.700 0.079 0.000 0.856 95 V N 2.091 122.077 119.914 0.120 0.000 3.307 95 V HA 0.304 4.424 4.120 -0.001 0.000 0.253 95 V C 0.461 176.609 176.094 0.090 0.000 1.149 95 V CA 0.568 62.921 62.300 0.089 0.000 1.112 95 V CB -0.344 31.523 31.823 0.073 0.000 0.777 95 V HN 0.388 nan 8.190 nan 0.000 0.464 96 L N 0.253 121.577 121.223 0.169 0.000 2.653 96 L HA 0.684 5.023 4.340 -0.001 0.000 0.257 96 L C -1.056 176.023 176.870 0.348 0.000 0.969 96 L CA -0.698 54.258 54.840 0.192 0.000 0.869 96 L CB 2.175 44.270 42.059 0.060 0.000 1.439 96 L HN 0.325 nan 8.230 nan 0.000 0.414 97 R N 3.146 123.818 120.500 0.286 0.000 2.574 97 R HA 0.899 5.238 4.340 -0.001 0.000 0.288 97 R C -1.807 174.592 176.300 0.164 0.000 1.004 97 R CA -0.288 55.959 56.100 0.246 0.000 0.895 97 R CB 1.985 32.352 30.300 0.112 0.000 1.191 97 R HN 0.904 nan 8.270 nan 0.000 0.444 98 A N 3.161 126.060 122.820 0.130 0.000 2.267 98 A HA 0.705 5.024 4.320 -0.001 0.000 0.315 98 A C -0.741 176.808 177.584 -0.059 0.000 1.297 98 A CA -0.507 51.383 52.037 -0.245 0.000 0.865 98 A CB 1.197 20.032 19.000 -0.275 0.000 1.165 98 A HN 0.773 nan 8.150 nan 0.000 0.513 99 A N 2.348 125.076 122.820 -0.153 0.000 2.301 99 A HA 0.663 4.983 4.320 -0.001 0.000 0.312 99 A C -0.963 176.617 177.584 -0.007 0.000 1.182 99 A CA -0.404 51.630 52.037 -0.006 0.000 0.826 99 A CB 0.224 19.194 19.000 -0.051 0.000 1.134 99 A HN 0.762 nan 8.150 nan 0.000 0.501 100 W N 1.411 122.594 121.300 -0.196 0.000 2.376 100 W HA 0.595 5.254 4.660 -0.001 0.000 0.322 100 W C -0.363 176.080 176.519 -0.126 0.000 1.160 100 W CA -0.406 56.845 57.345 -0.156 0.000 1.218 100 W CB 0.906 30.287 29.460 -0.132 0.000 1.205 100 W HN 0.386 nan 8.180 nan 0.000 0.559 101 L N 5.194 126.473 121.223 0.093 0.000 2.372 101 L HA 0.248 4.588 4.340 -0.001 0.000 0.273 101 L C -1.489 175.414 176.870 0.055 0.000 0.989 101 L CA -1.801 53.070 54.840 0.052 0.000 0.841 101 L CB 1.990 44.075 42.059 0.042 0.000 1.225 101 L HN 0.184 nan 8.230 nan 0.000 0.414 102 P HA -0.218 nan 4.420 nan 0.000 0.217 102 P C 1.426 178.744 177.300 0.029 0.000 1.151 102 P CA 1.328 64.452 63.100 0.039 0.000 0.849 102 P CB 0.031 31.742 31.700 0.019 0.000 0.787 103 R N -0.995 119.518 120.500 0.021 0.000 2.200 103 R HA -0.044 4.296 4.340 -0.001 0.000 0.234 103 R C 0.892 177.198 176.300 0.010 0.000 1.127 103 R CA 0.864 56.971 56.100 0.011 0.000 0.989 103 R CB -1.093 29.210 30.300 0.005 0.000 0.869 103 R HN 0.207 nan 8.270 nan 0.000 0.459 107 E N -0.305 119.910 120.200 0.024 0.000 2.435 107 E HA 0.142 4.491 4.350 -0.001 0.000 0.195 107 E C 0.264 176.873 176.600 0.016 0.000 1.029 107 E CA 0.650 57.061 56.400 0.018 0.000 0.865 107 E CB 0.580 30.287 29.700 0.011 0.000 0.833 107 E HN 0.449 nan 8.360 nan 0.000 0.510 108 T N 1.283 115.850 114.554 0.022 0.000 2.982 108 T HA 0.274 4.623 4.350 -0.001 0.000 0.321 108 T C -2.743 171.975 174.700 0.030 0.000 1.229 108 T CA -1.866 60.245 62.100 0.019 0.000 1.044 108 T CB 1.741 70.616 68.868 0.012 0.000 1.184 108 T HN -0.205 nan 8.240 nan 0.000 0.477 109 P HA 0.248 nan 4.420 nan 0.000 0.275 109 P C -0.180 177.129 177.300 0.016 0.000 1.270 109 P CA -0.377 62.731 63.100 0.015 0.000 0.791 109 P CB 0.087 31.795 31.700 0.013 0.000 1.089 110 S N -0.546 115.149 115.700 -0.008 0.000 2.558 110 S HA 0.036 4.505 4.470 -0.001 0.000 0.288 110 S C -1.653 172.958 174.600 0.018 0.000 1.318 110 S CA -0.615 57.580 58.200 -0.008 0.000 1.056 110 S CB -0.523 62.653 63.200 -0.041 0.000 0.853 110 S HN 0.258 nan 8.310 nan 0.000 0.505 111 P HA -0.086 nan 4.420 nan 0.000 0.216 111 P C -1.439 175.895 177.300 0.057 0.000 1.157 111 P CA 1.500 64.635 63.100 0.059 0.000 0.880 111 P CB -1.330 30.392 31.700 0.036 0.000 0.791 112 P HA -0.174 nan 4.420 nan 0.000 0.216 112 P C 1.416 178.765 177.300 0.082 0.000 1.150 112 P CA 1.552 64.674 63.100 0.037 0.000 0.843 112 P CB -0.436 31.247 31.700 -0.028 0.000 0.787 113 E N -0.535 119.670 120.200 0.008 0.000 2.072 113 E HA -0.184 4.165 4.350 -0.001 0.000 0.190 113 E C 2.182 178.849 176.600 0.111 0.000 0.982 113 E CA 0.907 57.305 56.400 -0.004 0.000 0.803 113 E CB -0.391 29.263 29.700 -0.076 0.000 0.755 113 E HN 0.394 nan 8.360 nan 0.000 0.453 114 Q N 0.043 119.910 119.800 0.112 0.000 2.050 114 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 114 Q C 2.022 178.079 176.000 0.095 0.000 0.980 114 Q CA 1.464 57.355 55.803 0.147 0.000 0.840 114 Q CB -0.259 28.592 28.738 0.189 0.000 0.898 114 Q HN 0.246 nan 8.270 nan 0.000 0.424 115 F N 0.569 120.420 119.950 -0.166 0.000 2.134 115 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 115 F C 1.972 177.608 175.800 -0.275 0.000 1.097 115 F CA 1.286 58.968 58.000 -0.530 0.000 1.264 115 F CB -0.262 38.389 39.000 -0.580 0.000 1.001 115 F HN 0.247 nan 8.300 nan 0.000 0.479 116 W N 1.393 122.580 121.300 -0.187 0.000 2.333 116 W HA -0.263 4.397 4.660 -0.000 0.000 0.316 116 W C 2.320 178.747 176.519 -0.154 0.000 1.215 116 W CA 2.525 59.768 57.345 -0.170 0.000 1.278 116 W CB -0.927 28.515 29.460 -0.030 0.000 1.154 116 W HN 0.162 nan 8.180 nan 0.000 0.486 117 A N 0.210 123.126 122.820 0.160 0.000 1.883 117 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 117 A C 1.933 179.496 177.584 -0.035 0.000 1.186 117 A CA 1.804 53.903 52.037 0.104 0.000 0.624 117 A CB -1.631 17.465 19.000 0.161 0.000 0.822 117 A HN 0.405 nan 8.150 nan 0.000 0.444 118 F N 1.919 121.761 119.950 -0.181 0.000 2.051 118 F HA -0.212 4.315 4.527 -0.001 0.000 0.296 118 F C 2.782 178.424 175.800 -0.263 0.000 1.122 118 F CA 2.680 60.592 58.000 -0.146 0.000 1.201 118 F CB -0.727 38.230 39.000 -0.071 0.000 0.978 118 F HN 0.333 nan 8.300 nan 0.000 0.472 119 T N -1.963 112.352 114.554 -0.399 0.000 2.915 119 T HA -0.217 4.133 4.350 -0.001 0.000 0.269 119 T C 1.759 176.188 174.700 -0.452 0.000 1.071 119 T CA 1.246 62.915 62.100 -0.718 0.000 1.132 119 T CB -0.604 67.348 68.868 -1.527 0.000 0.878 119 T HN 0.326 nan 8.240 nan 0.000 0.479 120 Q N 1.713 121.211 119.800 -0.503 0.000 2.135 120 Q HA -0.029 4.311 4.340 -0.001 0.000 0.204 120 Q C 2.314 178.172 176.000 -0.236 0.000 0.981 120 Q CA 1.453 57.013 55.803 -0.405 0.000 0.856 120 Q CB -0.438 28.081 28.738 -0.365 0.000 0.902 120 Q HN 0.604 nan 8.270 nan 0.000 0.425 121 R N -1.447 118.880 120.500 -0.289 0.000 2.303 121 R HA -0.144 4.196 4.340 -0.001 0.000 0.225 121 R C 0.740 176.739 176.300 -0.501 0.000 1.114 121 R CA 1.158 57.010 56.100 -0.412 0.000 1.007 121 R CB -0.018 29.917 30.300 -0.608 0.000 0.861 121 R HN 0.376 nan 8.270 nan 0.000 0.471 122 Y N -1.690 118.543 120.300 -0.112 0.000 2.527 122 Y HA 0.182 4.731 4.550 -0.001 0.000 0.247 122 Y C 1.638 177.585 175.900 0.078 0.000 1.138 122 Y CA -0.504 57.612 58.100 0.027 0.000 1.228 122 Y CB 0.514 39.074 38.460 0.165 0.000 1.252 122 Y HN -0.094 nan 8.280 nan 0.000 0.531 123 I N 1.447 122.110 120.570 0.154 0.000 2.423 123 I HA -0.270 3.899 4.170 -0.001 0.000 0.254 123 I C 1.805 177.931 176.117 0.014 0.000 1.151 123 I CA 1.675 63.021 61.300 0.077 0.000 1.421 123 I CB -0.819 37.171 38.000 -0.017 0.000 1.079 123 I HN 0.430 nan 8.210 nan 0.000 0.431 124 D N 0.184 120.587 120.400 0.004 0.000 2.347 124 D HA -0.109 4.531 4.640 -0.001 0.000 0.215 124 D C 1.057 177.358 176.300 0.001 0.000 0.976 124 D CA 0.044 54.039 54.000 -0.009 0.000 0.884 124 D CB -0.146 40.640 40.800 -0.024 0.000 0.915 124 D HN 0.224 nan 8.370 nan 0.000 0.526 125 L N 2.376 123.614 121.223 0.024 0.000 2.513 125 L HA 0.105 4.444 4.340 -0.001 0.000 0.272 125 L C -1.528 175.332 176.870 -0.017 0.000 1.187 125 L CA -1.191 53.663 54.840 0.023 0.000 0.895 125 L CB 0.347 42.443 42.059 0.060 0.000 1.147 125 L HN -0.092 nan 8.230 nan 0.000 0.483 129 V N 3.045 122.759 119.914 -0.333 0.000 2.334 129 V HA 0.409 4.529 4.120 -0.001 0.000 0.281 129 V C -0.367 175.619 176.094 -0.180 0.000 1.016 129 V CA -0.330 61.853 62.300 -0.195 0.000 0.832 129 V CB 1.701 33.443 31.823 -0.135 0.000 0.999 129 V HN 0.917 nan 8.190 nan 0.000 0.439 130 D N 4.943 125.289 120.400 -0.089 0.000 2.422 130 D HA 0.404 5.044 4.640 -0.001 0.000 0.227 130 D C 0.517 176.849 176.300 0.053 0.000 1.190 130 D CA -0.166 53.835 54.000 0.002 0.000 0.905 130 D CB 1.366 42.176 40.800 0.017 0.000 1.034 130 D HN 0.610 nan 8.370 nan 0.000 0.507 131 A N 4.897 127.768 122.820 0.086 0.000 2.827 131 A HA 0.250 4.570 4.320 -0.001 0.000 0.300 131 A C 0.517 178.192 177.584 0.152 0.000 1.237 131 A CA -0.528 51.568 52.037 0.097 0.000 0.964 131 A CB -0.014 19.026 19.000 0.067 0.000 1.143 131 A HN 0.418 nan 8.150 nan 0.000 0.554 132 R N 0.868 121.492 120.500 0.208 0.000 2.297 132 R HA 0.226 4.566 4.340 -0.001 0.000 0.308 132 R C -0.183 176.302 176.300 0.308 0.000 1.029 132 R CA -0.322 55.955 56.100 0.294 0.000 0.929 132 R CB 0.905 31.430 30.300 0.374 0.000 1.046 132 R HN 0.533 nan 8.270 nan 0.000 0.461 133 N N 2.198 121.043 118.700 0.241 0.000 2.406 133 N HA 0.001 4.741 4.740 -0.001 0.000 0.251 133 N C 0.846 176.465 175.510 0.183 0.000 1.069 133 N CA -0.167 52.990 53.050 0.180 0.000 0.947 133 N CB 0.713 39.260 38.487 0.100 0.000 1.111 133 N HN 0.448 nan 8.380 nan 0.000 0.497 134 R N 2.093 122.696 120.500 0.171 0.000 2.152 134 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 134 R C 1.424 177.714 176.300 -0.015 0.000 1.117 134 R CA 1.259 57.374 56.100 0.024 0.000 0.981 134 R CB 0.182 30.513 30.300 0.050 0.000 0.870 134 R HN 0.677 nan 8.270 nan 0.000 0.451 135 Q N 0.184 119.995 119.800 0.018 0.000 2.181 135 Q HA -0.150 4.189 4.340 -0.001 0.000 0.205 135 Q C 1.843 177.816 176.000 -0.044 0.000 0.980 135 Q CA 1.133 56.935 55.803 -0.001 0.000 0.862 135 Q CB -0.124 28.620 28.738 0.009 0.000 0.905 135 Q HN 0.290 nan 8.270 nan 0.000 0.429 136 L N -0.766 120.428 121.223 -0.048 0.000 2.465 136 L HA -0.070 4.269 4.340 -0.001 0.000 0.224 136 L C 1.963 178.736 176.870 -0.162 0.000 1.145 136 L CA 0.717 55.514 54.840 -0.072 0.000 0.834 136 L CB -0.167 41.874 42.059 -0.029 0.000 0.944 136 L HN -0.043 nan 8.230 nan 0.000 0.451 137 V N -2.787 116.951 119.914 -0.295 0.000 2.911 137 V HA 0.116 4.235 4.120 -0.001 0.000 0.237 137 V C 0.178 175.787 176.094 -0.808 0.000 1.156 137 V CA 0.234 62.158 62.300 -0.626 0.000 1.180 137 V CB 0.011 31.230 31.823 -1.008 0.000 0.932 137 V HN 0.063 nan 8.190 nan 0.000 0.483 138 F N 3.003 122.786 119.950 -0.279 0.000 2.310 138 F HA 0.467 4.994 4.527 -0.001 0.000 0.365 138 F C -2.314 173.404 175.800 -0.137 0.000 1.080 138 F CA -2.780 55.095 58.000 -0.208 0.000 1.187 138 F CB 0.287 39.138 39.000 -0.248 0.000 1.465 138 F HN 0.044 nan 8.300 nan 0.000 0.496 139 P HA 0.179 nan 4.420 nan 0.000 0.258 139 P C 0.223 177.538 177.300 0.024 0.000 1.187 139 P CA 0.626 63.726 63.100 0.000 0.000 0.767 139 P CB 0.954 32.642 31.700 -0.020 0.000 0.770 140 G N 0.000 108.811 108.800 0.019 0.000 5.446 140 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 140 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 140 G CA 0.000 45.108 45.100 0.013 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925