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 2dn2_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 1 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 2 H N 1.849 120.892 119.070 -0.045 0.000 3.008 2 H HA 0.576 5.132 4.556 0.001 0.000 0.268 2 H C -1.220 174.081 175.328 -0.046 0.000 1.323 2 H CA -0.189 55.834 56.048 -0.042 0.000 1.401 2 H CB 0.291 30.034 29.762 -0.031 0.000 1.556 2 H HN 0.571 nan 8.280 nan 0.000 0.502 3 L N 4.218 125.255 121.223 -0.310 0.000 2.334 3 L HA 0.202 4.543 4.340 0.001 0.000 0.275 3 L C 1.082 177.702 176.870 -0.417 0.000 1.036 3 L CA -0.862 53.765 54.840 -0.355 0.000 0.807 3 L CB 1.929 43.859 42.059 -0.216 0.000 1.231 3 L HN 0.617 nan 8.230 nan 0.000 0.438 4 T N -1.374 112.959 114.554 -0.369 0.000 2.813 4 T HA 0.193 4.543 4.350 0.001 0.000 0.297 4 T C -1.944 172.671 174.700 -0.142 0.000 1.036 4 T CA -1.449 60.515 62.100 -0.227 0.000 1.044 4 T CB 0.935 69.705 68.868 -0.163 0.000 0.993 4 T HN 0.352 nan 8.240 nan 0.000 0.535 5 P HA -0.125 nan 4.420 nan 0.000 0.218 5 P C 1.616 178.873 177.300 -0.071 0.000 1.148 5 P CA 0.996 64.053 63.100 -0.071 0.000 0.822 5 P CB 0.012 31.684 31.700 -0.046 0.000 0.784 6 E N 0.356 120.515 120.200 -0.068 0.000 2.216 6 E HA -0.152 4.199 4.350 0.001 0.000 0.192 6 E C 1.547 178.103 176.600 -0.073 0.000 0.988 6 E CA 1.038 57.403 56.400 -0.058 0.000 0.834 6 E CB -0.797 28.876 29.700 -0.046 0.000 0.772 6 E HN 0.357 nan 8.360 nan 0.000 0.479 7 E N 1.351 121.493 120.200 -0.098 0.000 2.072 7 E HA -0.073 4.277 4.350 0.001 0.000 0.190 7 E C 2.085 178.605 176.600 -0.133 0.000 0.982 7 E CA 0.784 57.113 56.400 -0.117 0.000 0.803 7 E CB 0.024 29.637 29.700 -0.145 0.000 0.755 7 E HN 0.234 nan 8.360 nan 0.000 0.453 8 K N 0.589 120.910 120.400 -0.132 0.000 2.057 8 K HA -0.127 4.193 4.320 0.001 0.000 0.207 8 K C 2.425 178.964 176.600 -0.102 0.000 1.049 8 K CA 1.259 57.466 56.287 -0.134 0.000 0.931 8 K CB -0.238 32.192 32.500 -0.117 0.000 0.714 8 K HN -0.038 nan 8.250 nan 0.000 0.440 9 S N 0.697 116.353 115.700 -0.073 0.000 2.382 9 S HA -0.135 4.336 4.470 0.001 0.000 0.228 9 S C 2.075 176.658 174.600 -0.027 0.000 1.027 9 S CA 1.173 59.346 58.200 -0.044 0.000 0.991 9 S CB -0.151 63.029 63.200 -0.035 0.000 0.823 9 S HN 0.355 nan 8.310 nan 0.000 0.469 10 A N 0.800 123.598 122.820 -0.038 0.000 1.902 10 A HA -0.004 4.317 4.320 0.001 0.000 0.217 10 A C 2.363 179.968 177.584 0.036 0.000 1.181 10 A CA 1.843 53.875 52.037 -0.008 0.000 0.623 10 A CB -1.065 17.918 19.000 -0.027 0.000 0.818 10 A HN 0.462 nan 8.150 nan 0.000 0.443 11 V N -0.407 119.467 119.914 -0.066 0.000 2.270 11 V HA -0.209 3.912 4.120 0.001 0.000 0.245 11 V C 2.771 178.909 176.094 0.072 0.000 1.043 11 V CA 2.482 64.689 62.300 -0.154 0.000 1.014 11 V CB -1.185 30.370 31.823 -0.446 0.000 0.645 11 V HN 0.611 nan 8.190 nan 0.000 0.447 12 T N 0.399 114.964 114.554 0.019 0.000 2.746 12 T HA -0.140 4.211 4.350 0.001 0.000 0.267 12 T C 2.032 176.817 174.700 0.141 0.000 1.039 12 T CA 1.554 63.704 62.100 0.084 0.000 1.142 12 T CB -0.419 68.455 68.868 0.011 0.000 0.866 12 T HN 0.552 nan 8.240 nan 0.000 0.444 13 A N 1.021 123.894 122.820 0.088 0.000 1.902 13 A HA 0.025 4.345 4.320 0.001 0.000 0.217 13 A C 2.229 179.851 177.584 0.062 0.000 1.181 13 A CA 1.125 53.200 52.037 0.063 0.000 0.623 13 A CB -0.754 18.263 19.000 0.028 0.000 0.818 13 A HN 0.386 nan 8.150 nan 0.000 0.443 14 L N -1.350 119.926 121.223 0.087 0.000 2.056 14 L HA -0.086 4.255 4.340 0.001 0.000 0.207 14 L C 2.267 179.174 176.870 0.063 0.000 1.078 14 L CA 1.563 56.375 54.840 -0.046 0.000 0.749 14 L CB -0.524 41.538 42.059 0.006 0.000 0.901 14 L HN 0.694 nan 8.230 nan 0.000 0.433 15 W N 0.187 121.550 121.300 0.105 0.000 2.392 15 W HA -0.137 4.524 4.660 0.001 0.000 0.279 15 W C 1.866 178.450 176.519 0.109 0.000 1.225 15 W CA 1.128 58.567 57.345 0.157 0.000 1.233 15 W CB -0.252 29.327 29.460 0.199 0.000 1.122 15 W HN 0.376 nan 8.180 nan 0.000 0.561 16 G N 0.585 109.486 108.800 0.168 0.000 2.498 16 G HA2 -0.263 3.698 3.960 0.001 0.000 0.219 16 G HA3 -0.263 3.698 3.960 0.001 0.000 0.219 16 G C 1.456 176.362 174.900 0.010 0.000 1.119 16 G CA 0.552 45.698 45.100 0.075 0.000 0.766 16 G HN 0.249 nan 8.290 nan 0.000 0.552 17 K N -0.243 120.164 120.400 0.012 0.000 2.374 17 K HA 0.226 4.547 4.320 0.001 0.000 0.196 17 K C -0.025 176.625 176.600 0.084 0.000 1.023 17 K CA -0.247 56.090 56.287 0.083 0.000 1.103 17 K CB 1.121 33.736 32.500 0.190 0.000 0.848 17 K HN 0.117 nan 8.250 nan 0.000 0.528 18 V N 2.828 122.668 119.914 -0.123 0.000 2.498 18 V HA 0.037 4.157 4.120 0.001 0.000 0.279 18 V C 0.148 176.058 176.094 -0.306 0.000 1.048 18 V CA -0.848 61.271 62.300 -0.302 0.000 0.967 18 V CB 1.113 32.419 31.823 -0.861 0.000 0.988 18 V HN 0.226 nan 8.190 nan 0.000 0.473 19 N N 4.664 123.220 118.700 -0.240 0.000 2.402 19 N HA 0.099 4.840 4.740 0.001 0.000 0.252 19 N C 0.726 176.111 175.510 -0.208 0.000 1.118 19 N CA 0.073 53.016 53.050 -0.178 0.000 0.945 19 N CB 1.568 39.981 38.487 -0.123 0.000 1.147 19 N HN 0.384 nan 8.380 nan 0.000 0.495 20 V N 3.141 122.954 119.914 -0.168 0.000 2.343 20 V HA -0.192 3.928 4.120 0.001 0.000 0.247 20 V C 1.423 177.485 176.094 -0.053 0.000 1.051 20 V CA 1.563 63.801 62.300 -0.104 0.000 1.036 20 V CB -0.320 31.526 31.823 0.039 0.000 0.654 20 V HN 0.570 nan 8.190 nan 0.000 0.451 21 D N -0.345 120.030 120.400 -0.041 0.000 2.117 21 D HA -0.168 4.473 4.640 0.001 0.000 0.198 21 D C 2.173 178.443 176.300 -0.049 0.000 0.982 21 D CA 1.412 55.395 54.000 -0.027 0.000 0.828 21 D CB -0.149 40.640 40.800 -0.018 0.000 0.967 21 D HN 0.617 nan 8.370 nan 0.000 0.464 22 E N 0.577 120.733 120.200 -0.074 0.000 2.051 22 E HA -0.137 4.214 4.350 0.001 0.000 0.192 22 E C 1.981 178.513 176.600 -0.113 0.000 0.991 22 E CA 0.902 57.256 56.400 -0.076 0.000 0.799 22 E CB 0.115 29.770 29.700 -0.075 0.000 0.748 22 E HN 0.008 nan 8.360 nan 0.000 0.449 23 V N 0.792 120.583 119.914 -0.204 0.000 2.515 23 V HA -0.134 3.987 4.120 0.001 0.000 0.250 23 V C 2.375 178.388 176.094 -0.135 0.000 1.058 23 V CA 1.711 63.850 62.300 -0.268 0.000 1.064 23 V CB -0.609 30.978 31.823 -0.395 0.000 0.675 23 V HN 0.506 nan 8.190 nan 0.000 0.461 24 G N 0.188 108.940 108.800 -0.080 0.000 2.402 24 G HA2 -0.134 3.827 3.960 0.001 0.000 0.216 24 G HA3 -0.134 3.827 3.960 0.001 0.000 0.216 24 G C 1.637 176.517 174.900 -0.034 0.000 1.162 24 G CA 0.863 45.941 45.100 -0.036 0.000 0.777 24 G HN 0.561 nan 8.290 nan 0.000 0.539 25 G N 0.485 109.266 108.800 -0.032 0.000 2.422 25 G HA2 -0.168 3.792 3.960 0.001 0.000 0.218 25 G HA3 -0.168 3.792 3.960 0.001 0.000 0.218 25 G C 1.554 176.441 174.900 -0.021 0.000 1.146 25 G CA 1.258 46.345 45.100 -0.021 0.000 0.769 25 G HN 0.541 nan 8.290 nan 0.000 0.547 26 E N 0.422 120.606 120.200 -0.027 0.000 2.072 26 E HA 0.057 4.408 4.350 0.001 0.000 0.191 26 E C 2.700 179.286 176.600 -0.022 0.000 0.985 26 E CA 1.212 57.605 56.400 -0.011 0.000 0.801 26 E CB -0.292 29.419 29.700 0.019 0.000 0.750 26 E HN 0.309 nan 8.360 nan 0.000 0.452 27 A N 0.552 123.348 122.820 -0.039 0.000 1.898 27 A HA -0.103 4.218 4.320 0.001 0.000 0.216 27 A C 2.140 179.713 177.584 -0.019 0.000 1.181 27 A CA 1.221 53.237 52.037 -0.036 0.000 0.620 27 A CB -0.661 18.302 19.000 -0.060 0.000 0.819 27 A HN 0.384 nan 8.150 nan 0.000 0.442 28 L N 0.059 121.273 121.223 -0.016 0.000 2.056 28 L HA 0.035 4.376 4.340 0.001 0.000 0.207 28 L C 2.408 179.261 176.870 -0.029 0.000 1.078 28 L CA 2.099 56.934 54.840 -0.009 0.000 0.749 28 L CB -0.948 41.113 42.059 0.004 0.000 0.901 28 L HN 0.312 nan 8.230 nan 0.000 0.433 29 G N -0.719 108.065 108.800 -0.027 0.000 2.459 29 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 29 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 29 G C 1.760 176.636 174.900 -0.040 0.000 1.183 29 G CA 0.842 45.924 45.100 -0.031 0.000 0.776 29 G HN 0.374 nan 8.290 nan 0.000 0.552 30 R N -0.559 119.918 120.500 -0.038 0.000 2.120 30 R HA 0.019 4.360 4.340 0.001 0.000 0.234 30 R C 2.500 178.766 176.300 -0.056 0.000 1.123 30 R CA 0.953 57.018 56.100 -0.058 0.000 0.975 30 R CB -0.481 29.787 30.300 -0.053 0.000 0.866 30 R HN 0.375 nan 8.270 nan 0.000 0.446 31 L N 0.811 122.031 121.223 -0.004 0.000 2.013 31 L HA -0.191 4.149 4.340 0.001 0.000 0.212 31 L C 1.773 178.637 176.870 -0.010 0.000 1.073 31 L CA 1.752 56.624 54.840 0.055 0.000 0.753 31 L CB -0.328 41.772 42.059 0.069 0.000 0.890 31 L HN 0.069 nan 8.230 nan 0.000 0.432 32 L N -1.520 119.682 121.223 -0.034 0.000 2.217 32 L HA -0.082 4.258 4.340 0.001 0.000 0.211 32 L C 2.304 179.124 176.870 -0.084 0.000 1.107 32 L CA 1.042 55.855 54.840 -0.044 0.000 0.783 32 L CB -0.748 41.290 42.059 -0.035 0.000 0.919 32 L HN 0.109 nan 8.230 nan 0.000 0.442 33 V N -1.937 117.915 119.914 -0.103 0.000 2.446 33 V HA -0.115 4.006 4.120 0.001 0.000 0.244 33 V C 2.221 178.190 176.094 -0.208 0.000 1.039 33 V CA 0.979 63.206 62.300 -0.122 0.000 1.045 33 V CB 0.138 31.899 31.823 -0.104 0.000 0.681 33 V HN 0.175 nan 8.190 nan 0.000 0.459 34 V N -1.467 118.254 119.914 -0.322 0.000 2.591 34 V HA -0.068 4.053 4.120 0.001 0.000 0.249 34 V C 0.702 176.254 176.094 -0.903 0.000 1.053 34 V CA 1.206 63.144 62.300 -0.604 0.000 1.068 34 V CB -0.482 30.899 31.823 -0.736 0.000 0.689 34 V HN 0.601 nan 8.190 nan 0.000 0.462 35 Y N 0.076 120.134 120.300 -0.404 0.000 2.658 35 Y HA 0.401 4.952 4.550 0.001 0.000 0.362 35 Y C -1.889 173.461 175.900 -0.917 0.000 1.017 35 Y CA -2.882 54.631 58.100 -0.979 0.000 1.134 35 Y CB 0.479 38.286 38.460 -1.088 0.000 1.144 35 Y HN 0.170 nan 8.280 nan 0.000 0.655 36 P HA -0.143 nan 4.420 nan 0.000 0.228 36 P C 1.047 178.356 177.300 0.015 0.000 1.151 36 P CA 1.138 64.178 63.100 -0.099 0.000 0.770 36 P CB -0.139 31.576 31.700 0.024 0.000 0.786 37 W N 0.605 121.952 121.300 0.079 0.000 2.525 37 W HA -0.074 4.586 4.660 0.001 0.000 0.259 37 W C 1.503 178.038 176.519 0.027 0.000 1.253 37 W CA 1.295 58.657 57.345 0.028 0.000 1.262 37 W CB -2.439 27.032 29.460 0.018 0.000 1.122 37 W HN -0.060 nan 8.180 nan 0.000 0.607 38 T N -1.588 112.894 114.554 -0.121 0.000 3.051 38 T HA -0.138 4.213 4.350 0.001 0.000 0.269 38 T C 1.459 176.291 174.700 0.219 0.000 1.127 38 T CA 1.258 63.411 62.100 0.089 0.000 1.107 38 T CB -0.477 68.430 68.868 0.066 0.000 0.898 38 T HN 0.457 nan 8.240 nan 0.000 0.517 39 Q N 0.986 120.858 119.800 0.120 0.000 2.437 39 Q HA -0.033 4.308 4.340 0.001 0.000 0.210 39 Q C 2.488 178.486 176.000 -0.004 0.000 0.972 39 Q CA 0.710 56.615 55.803 0.169 0.000 0.903 39 Q CB -0.248 28.539 28.738 0.083 0.000 0.967 39 Q HN 0.759 nan 8.270 nan 0.000 0.486 40 R N -0.122 120.245 120.500 -0.222 0.000 2.193 40 R HA -0.125 4.216 4.340 0.001 0.000 0.229 40 R C 0.947 176.864 176.300 -0.639 0.000 1.110 40 R CA 1.303 57.140 56.100 -0.440 0.000 0.988 40 R CB -0.370 29.595 30.300 -0.558 0.000 0.871 40 R HN 0.212 nan 8.270 nan 0.000 0.458 41 F N -0.390 119.276 119.950 -0.474 0.000 2.789 41 F HA 0.244 4.772 4.527 0.001 0.000 0.300 41 F C 0.641 175.833 175.800 -1.013 0.000 1.132 41 F CA 0.136 57.642 58.000 -0.823 0.000 1.404 41 F CB 0.322 38.586 39.000 -1.228 0.000 1.114 41 F HN -0.107 nan 8.300 nan 0.000 0.584 42 F N -0.040 119.764 119.950 -0.244 0.000 2.764 42 F HA 0.140 4.668 4.527 0.001 0.000 0.310 42 F C 1.918 177.533 175.800 -0.308 0.000 1.124 42 F CA -0.399 57.245 58.000 -0.592 0.000 1.252 42 F CB -0.142 38.403 39.000 -0.758 0.000 1.010 42 F HN -0.012 nan 8.300 nan 0.000 0.518 43 E N 0.868 121.031 120.200 -0.061 0.000 2.204 43 E HA -0.212 4.139 4.350 0.001 0.000 0.195 43 E C 1.758 178.409 176.600 0.084 0.000 0.990 43 E CA 1.739 58.146 56.400 0.012 0.000 0.821 43 E CB -0.072 29.616 29.700 -0.020 0.000 0.750 43 E HN 0.410 nan 8.360 nan 0.000 0.477 44 S N -0.597 115.175 115.700 0.121 0.000 2.561 44 S HA 0.023 4.493 4.470 0.001 0.000 0.225 44 S C 1.501 176.322 174.600 0.369 0.000 0.977 44 S CA -0.033 58.294 58.200 0.213 0.000 0.926 44 S CB -0.680 62.644 63.200 0.207 0.000 0.769 44 S HN 0.376 nan 8.310 nan 0.000 0.533 45 F N 1.951 121.963 119.950 0.102 0.000 2.789 45 F HA 0.338 4.866 4.527 0.001 0.000 0.300 45 F C 1.906 177.738 175.800 0.054 0.000 1.132 45 F CA -0.070 57.981 58.000 0.084 0.000 1.404 45 F CB 0.220 39.276 39.000 0.093 0.000 1.114 45 F HN 0.576 nan 8.300 nan 0.000 0.584 46 G N 0.615 109.554 108.800 0.231 0.000 2.464 46 G HA2 -0.261 3.700 3.960 0.001 0.000 0.216 46 G HA3 -0.261 3.700 3.960 0.001 0.000 0.216 46 G C -1.123 173.843 174.900 0.111 0.000 1.186 46 G CA -0.520 44.658 45.100 0.131 0.000 1.010 46 G HN 0.090 nan 8.290 nan 0.000 0.585 47 D N 1.394 121.841 120.400 0.079 0.000 2.363 47 D HA 0.426 5.066 4.640 0.001 0.000 0.263 47 D C 1.165 177.503 176.300 0.063 0.000 1.258 47 D CA 0.199 54.234 54.000 0.059 0.000 0.907 47 D CB 0.053 40.877 40.800 0.040 0.000 1.107 47 D HN 0.454 nan 8.370 nan 0.000 0.495 48 L N 2.880 124.138 121.223 0.058 0.000 3.202 48 L HA 0.097 4.438 4.340 0.001 0.000 0.278 48 L C 1.697 178.584 176.870 0.029 0.000 1.268 48 L CA -0.192 54.677 54.840 0.049 0.000 1.034 48 L CB 0.229 42.324 42.059 0.061 0.000 1.407 48 L HN 0.288 nan 8.230 nan 0.000 0.581 49 S N -1.786 113.929 115.700 0.025 0.000 2.461 49 S HA 0.015 4.486 4.470 0.001 0.000 0.228 49 S C 1.021 175.627 174.600 0.009 0.000 1.005 49 S CA 0.503 58.713 58.200 0.017 0.000 0.942 49 S CB -0.302 62.908 63.200 0.016 0.000 0.776 49 S HN 0.472 nan 8.310 nan 0.000 0.514 50 T N -2.388 112.169 114.554 0.005 0.000 2.906 50 T HA 0.583 4.934 4.350 0.001 0.000 0.295 50 T C -2.752 171.943 174.700 -0.009 0.000 1.075 50 T CA -1.933 60.166 62.100 -0.003 0.000 1.005 50 T CB 1.632 70.498 68.868 -0.004 0.000 1.136 50 T HN -0.238 nan 8.240 nan 0.000 0.498 51 P HA -0.054 nan 4.420 nan 0.000 0.216 51 P C 0.956 178.244 177.300 -0.020 0.000 1.150 51 P CA 1.002 64.086 63.100 -0.026 0.000 0.837 51 P CB 0.016 31.694 31.700 -0.037 0.000 0.786 52 D N -0.733 119.658 120.400 -0.016 0.000 2.144 52 D HA -0.120 4.521 4.640 0.001 0.000 0.199 52 D C 1.994 178.291 176.300 -0.006 0.000 0.984 52 D CA 1.559 55.552 54.000 -0.012 0.000 0.834 52 D CB -0.684 40.110 40.800 -0.011 0.000 0.955 52 D HN 0.076 nan 8.370 nan 0.000 0.465 53 A N 0.500 123.319 122.820 -0.001 0.000 1.898 53 A HA -0.107 4.213 4.320 0.001 0.000 0.216 53 A C 2.533 180.125 177.584 0.012 0.000 1.181 53 A CA 1.030 53.072 52.037 0.007 0.000 0.620 53 A CB -0.648 18.360 19.000 0.014 0.000 0.819 53 A HN 0.135 nan 8.150 nan 0.000 0.442 54 V N 0.074 119.993 119.914 0.009 0.000 2.295 54 V HA -0.286 3.835 4.120 0.001 0.000 0.246 54 V C 2.670 178.767 176.094 0.004 0.000 1.049 54 V CA 2.049 64.356 62.300 0.012 0.000 1.024 54 V CB -0.666 31.156 31.823 -0.003 0.000 0.648 54 V HN 0.502 nan 8.190 nan 0.000 0.447 55 M N 0.435 120.031 119.600 -0.007 0.000 2.229 55 M HA -0.016 4.465 4.480 0.001 0.000 0.264 55 M C 2.049 178.345 176.300 -0.007 0.000 1.063 55 M CA 1.845 57.139 55.300 -0.010 0.000 1.114 55 M CB -1.500 31.091 32.600 -0.015 0.000 1.387 55 M HN 0.449 nan 8.290 nan 0.000 0.420 56 G N 0.135 108.932 108.800 -0.005 0.000 3.141 56 G HA2 -0.062 3.899 3.960 0.001 0.000 0.218 56 G HA3 -0.062 3.899 3.960 0.001 0.000 0.218 56 G C 0.490 175.386 174.900 -0.006 0.000 1.170 56 G CA -0.272 44.824 45.100 -0.007 0.000 0.769 56 G HN 0.369 nan 8.290 nan 0.000 0.546 57 N N 1.407 120.108 118.700 0.001 0.000 2.420 57 N HA 0.121 4.862 4.740 0.001 0.000 0.262 57 N C -1.354 174.138 175.510 -0.030 0.000 1.144 57 N CA -1.618 51.433 53.050 0.002 0.000 0.952 57 N CB 2.198 40.709 38.487 0.039 0.000 1.081 57 N HN -0.066 nan 8.380 nan 0.000 0.480 58 P HA -0.061 nan 4.420 nan 0.000 0.223 58 P C 0.491 177.708 177.300 -0.138 0.000 1.151 58 P CA 1.265 64.323 63.100 -0.071 0.000 0.787 58 P CB 0.493 32.157 31.700 -0.060 0.000 0.788 59 K N -0.652 119.611 120.400 -0.227 0.000 2.186 59 K HA 0.019 4.340 4.320 0.001 0.000 0.202 59 K C 2.017 178.272 176.600 -0.575 0.000 1.052 59 K CA 0.478 56.440 56.287 -0.540 0.000 0.965 59 K CB -0.559 31.392 32.500 -0.914 0.000 0.746 59 K HN -0.085 nan 8.250 nan 0.000 0.457 60 V N 1.987 121.797 119.914 -0.173 0.000 2.295 60 V HA -0.299 3.822 4.120 0.001 0.000 0.246 60 V C 1.930 178.038 176.094 0.023 0.000 1.049 60 V CA 1.772 64.119 62.300 0.079 0.000 1.024 60 V CB -0.373 31.504 31.823 0.089 0.000 0.648 60 V HN 0.277 nan 8.190 nan 0.000 0.447 61 K N 0.379 120.763 120.400 -0.027 0.000 2.032 61 K HA -0.186 4.135 4.320 0.001 0.000 0.209 61 K C 2.294 178.885 176.600 -0.015 0.000 1.048 61 K CA 1.698 57.972 56.287 -0.021 0.000 0.927 61 K CB -0.490 31.992 32.500 -0.030 0.000 0.712 61 K HN 0.484 nan 8.250 nan 0.000 0.441 62 A N 0.687 123.480 122.820 -0.045 0.000 1.930 62 A HA -0.202 4.118 4.320 0.001 0.000 0.217 62 A C 1.954 179.564 177.584 0.044 0.000 1.175 62 A CA 1.725 53.748 52.037 -0.023 0.000 0.627 62 A CB -0.664 18.299 19.000 -0.063 0.000 0.815 62 A HN 0.380 nan 8.150 nan 0.000 0.443 63 H N -0.375 118.682 119.070 -0.022 0.000 2.395 63 H HA 0.037 4.594 4.556 0.001 0.000 0.299 63 H C 2.146 177.533 175.328 0.098 0.000 1.070 63 H CA 1.579 57.694 56.048 0.112 0.000 1.356 63 H CB -0.485 29.457 29.762 0.301 0.000 1.401 63 H HN 0.335 nan 8.280 nan 0.000 0.524 64 G N 0.527 109.344 108.800 0.028 0.000 2.440 64 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 64 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 64 G C 1.540 176.420 174.900 -0.032 0.000 1.154 64 G CA 0.928 46.012 45.100 -0.027 0.000 0.767 64 G HN 0.427 nan 8.290 nan 0.000 0.552 65 K N 0.351 120.744 120.400 -0.012 0.000 2.097 65 K HA -0.036 4.285 4.320 0.001 0.000 0.206 65 K C 2.370 178.981 176.600 0.019 0.000 1.049 65 K CA 1.270 57.562 56.287 0.009 0.000 0.933 65 K CB -0.115 32.391 32.500 0.011 0.000 0.717 65 K HN 0.330 nan 8.250 nan 0.000 0.442 66 K N 1.313 121.702 120.400 -0.018 0.000 2.025 66 K HA -0.102 4.218 4.320 0.001 0.000 0.207 66 K C 2.016 178.615 176.600 -0.002 0.000 1.049 66 K CA 1.007 57.293 56.287 -0.003 0.000 0.933 66 K CB 0.041 32.539 32.500 -0.004 0.000 0.714 66 K HN -0.088 nan 8.250 nan 0.000 0.438 67 V N 1.783 121.633 119.914 -0.106 0.000 2.295 67 V HA -0.241 3.880 4.120 0.001 0.000 0.246 67 V C 2.356 178.512 176.094 0.104 0.000 1.049 67 V CA 1.502 63.789 62.300 -0.022 0.000 1.024 67 V CB -0.301 31.461 31.823 -0.101 0.000 0.648 67 V HN 0.404 nan 8.190 nan 0.000 0.447 68 L N 0.061 121.344 121.223 0.099 0.000 2.291 68 L HA -0.012 4.329 4.340 0.001 0.000 0.214 68 L C 2.462 179.524 176.870 0.321 0.000 1.120 68 L CA 1.474 56.444 54.840 0.216 0.000 0.799 68 L CB -1.030 41.133 42.059 0.173 0.000 0.925 68 L HN 0.501 nan 8.230 nan 0.000 0.446 69 G N -0.481 108.447 108.800 0.215 0.000 2.402 69 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 69 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 69 G C 1.723 176.754 174.900 0.217 0.000 1.162 69 G CA 0.745 45.971 45.100 0.210 0.000 0.777 69 G HN 0.461 nan 8.290 nan 0.000 0.539 70 A N 0.328 123.276 122.820 0.214 0.000 1.930 70 A HA 0.130 4.451 4.320 0.001 0.000 0.217 70 A C 2.130 179.910 177.584 0.327 0.000 1.175 70 A CA 1.361 53.536 52.037 0.229 0.000 0.627 70 A CB -0.525 18.629 19.000 0.256 0.000 0.815 70 A HN 0.374 nan 8.150 nan 0.000 0.443 71 F N 0.853 120.922 119.950 0.197 0.000 2.095 71 F HA -0.194 4.333 4.527 0.001 0.000 0.298 71 F C 2.720 178.546 175.800 0.043 0.000 1.104 71 F CA 1.915 60.006 58.000 0.152 0.000 1.232 71 F CB -0.353 38.689 39.000 0.070 0.000 0.987 71 F HN 0.243 nan 8.300 nan 0.000 0.475 72 S N -0.011 115.849 115.700 0.268 0.000 2.359 72 S HA -0.225 4.246 4.470 0.001 0.000 0.224 72 S C 1.790 176.377 174.600 -0.022 0.000 1.035 72 S CA 1.910 60.201 58.200 0.152 0.000 1.018 72 S CB -0.612 62.925 63.200 0.560 0.000 0.876 72 S HN 0.492 nan 8.310 nan 0.000 0.448 73 D N 0.538 120.967 120.400 0.048 0.000 2.219 73 D HA 0.008 4.649 4.640 0.001 0.000 0.205 73 D C 1.996 178.257 176.300 -0.065 0.000 0.970 73 D CA 1.107 55.108 54.000 0.002 0.000 0.851 73 D CB -0.922 39.894 40.800 0.028 0.000 0.943 73 D HN 0.546 nan 8.370 nan 0.000 0.488 74 G N 0.508 109.232 108.800 -0.127 0.000 2.471 74 G HA2 -0.149 3.812 3.960 0.001 0.000 0.219 74 G HA3 -0.149 3.812 3.960 0.001 0.000 0.219 74 G C 1.638 176.406 174.900 -0.219 0.000 1.125 74 G CA 0.010 45.010 45.100 -0.167 0.000 0.775 74 G HN 0.270 nan 8.290 nan 0.000 0.548 75 L N 0.476 121.475 121.223 -0.374 0.000 2.362 75 L HA 0.015 4.355 4.340 0.001 0.000 0.219 75 L C 3.049 179.735 176.870 -0.307 0.000 1.134 75 L CA 0.651 55.239 54.840 -0.418 0.000 0.807 75 L CB -0.164 41.550 42.059 -0.575 0.000 0.927 75 L HN 0.310 nan 8.230 nan 0.000 0.447 76 A N -1.348 121.282 122.820 -0.316 0.000 2.169 76 A HA -0.067 4.254 4.320 0.001 0.000 0.212 76 A C 0.728 177.905 177.584 -0.678 0.000 1.153 76 A CA 0.566 52.330 52.037 -0.455 0.000 0.756 76 A CB -0.511 18.175 19.000 -0.524 0.000 0.813 76 A HN 0.507 nan 8.150 nan 0.000 0.471 77 H N -1.088 117.885 119.070 -0.162 0.000 2.591 77 H HA 0.379 4.936 4.556 0.001 0.000 0.241 77 H C 0.826 176.073 175.328 -0.134 0.000 1.292 77 H CA -0.341 55.620 56.048 -0.145 0.000 1.022 77 H CB 0.223 29.880 29.762 -0.175 0.000 1.875 77 H HN 0.237 nan 8.280 nan 0.000 0.570 78 L N 0.046 121.217 121.223 -0.086 0.000 2.265 78 L HA -0.142 4.199 4.340 0.001 0.000 0.215 78 L C 1.128 177.969 176.870 -0.048 0.000 1.117 78 L CA 1.094 55.880 54.840 -0.091 0.000 0.782 78 L CB 0.080 42.056 42.059 -0.138 0.000 0.914 78 L HN 0.483 nan 8.230 nan 0.000 0.441 79 D N -0.500 119.883 120.400 -0.029 0.000 2.355 79 D HA -0.067 4.573 4.640 0.001 0.000 0.218 79 D C 0.578 176.872 176.300 -0.010 0.000 1.004 79 D CA 0.683 54.674 54.000 -0.014 0.000 0.880 79 D CB 0.044 40.838 40.800 -0.010 0.000 0.911 79 D HN 0.207 nan 8.370 nan 0.000 0.528 80 N N 0.221 118.919 118.700 -0.005 0.000 2.636 80 N HA 0.095 4.836 4.740 0.001 0.000 0.287 80 N C 0.737 176.223 175.510 -0.040 0.000 1.817 80 N CA -0.041 52.992 53.050 -0.029 0.000 0.842 80 N CB -0.001 38.462 38.487 -0.040 0.000 1.353 80 N HN -0.107 nan 8.380 nan 0.000 0.500 81 L N -0.012 121.207 121.223 -0.007 0.000 2.093 81 L HA 0.012 4.353 4.340 0.001 0.000 0.208 81 L C 2.080 178.998 176.870 0.081 0.000 1.085 81 L CA 0.928 55.810 54.840 0.071 0.000 0.755 81 L CB -0.048 42.071 42.059 0.099 0.000 0.904 81 L HN 0.281 nan 8.230 nan 0.000 0.435 82 K N -0.093 120.294 120.400 -0.021 0.000 2.097 82 K HA -0.097 4.224 4.320 0.001 0.000 0.205 82 K C 2.097 178.671 176.600 -0.043 0.000 1.050 82 K CA 1.224 57.465 56.287 -0.077 0.000 0.938 82 K CB -0.291 32.056 32.500 -0.254 0.000 0.718 82 K HN 0.379 nan 8.250 nan 0.000 0.442 83 G N 0.346 109.103 108.800 -0.073 0.000 2.394 83 G HA2 -0.194 3.767 3.960 0.001 0.000 0.215 83 G HA3 -0.194 3.767 3.960 0.001 0.000 0.215 83 G C 1.445 176.260 174.900 -0.141 0.000 1.165 83 G CA 1.023 46.069 45.100 -0.089 0.000 0.784 83 G HN 0.207 nan 8.290 nan 0.000 0.535 84 T N 0.574 114.992 114.554 -0.227 0.000 2.788 84 T HA -0.041 4.310 4.350 0.001 0.000 0.268 84 T C 1.600 176.032 174.700 -0.446 0.000 1.044 84 T CA 0.818 62.654 62.100 -0.440 0.000 1.139 84 T CB -0.254 68.236 68.868 -0.630 0.000 0.867 84 T HN 0.289 nan 8.240 nan 0.000 0.454 85 F N 0.229 120.127 119.950 -0.087 0.000 2.653 85 F HA 0.499 5.027 4.527 0.001 0.000 0.304 85 F C 2.077 177.864 175.800 -0.023 0.000 1.092 85 F CA -0.536 57.424 58.000 -0.066 0.000 1.279 85 F CB -0.037 38.903 39.000 -0.101 0.000 1.044 85 F HN 0.070 nan 8.300 nan 0.000 0.564 86 A N 0.035 122.921 122.820 0.110 0.000 1.908 86 A HA -0.182 4.138 4.320 0.001 0.000 0.218 86 A C 2.255 179.904 177.584 0.108 0.000 1.181 86 A CA 2.493 54.601 52.037 0.118 0.000 0.627 86 A CB -1.061 17.985 19.000 0.076 0.000 0.818 86 A HN 0.278 nan 8.150 nan 0.000 0.445 87 T N 0.202 114.798 114.554 0.072 0.000 2.821 87 T HA -0.012 4.339 4.350 0.001 0.000 0.267 87 T C 1.757 176.524 174.700 0.112 0.000 1.046 87 T CA 1.224 63.364 62.100 0.067 0.000 1.139 87 T CB -0.301 68.587 68.868 0.034 0.000 0.871 87 T HN 0.346 nan 8.240 nan 0.000 0.454 88 L N 0.801 122.121 121.223 0.162 0.000 2.201 88 L HA -0.070 4.271 4.340 0.001 0.000 0.212 88 L C 2.813 179.871 176.870 0.313 0.000 1.105 88 L CA 0.805 55.803 54.840 0.263 0.000 0.775 88 L CB -0.452 41.790 42.059 0.306 0.000 0.913 88 L HN 0.295 nan 8.230 nan 0.000 0.440 89 S N -0.032 115.794 115.700 0.210 0.000 2.355 89 S HA -0.200 4.271 4.470 0.001 0.000 0.222 89 S C 1.785 176.477 174.600 0.153 0.000 1.031 89 S CA 1.411 59.748 58.200 0.228 0.000 0.993 89 S CB -0.060 63.281 63.200 0.235 0.000 0.859 89 S HN 0.456 nan 8.310 nan 0.000 0.453 90 E N 0.465 120.728 120.200 0.105 0.000 2.085 90 E HA -0.175 4.176 4.350 0.001 0.000 0.194 90 E C 2.117 178.711 176.600 -0.010 0.000 0.994 90 E CA 1.368 57.786 56.400 0.031 0.000 0.801 90 E CB -0.340 29.384 29.700 0.040 0.000 0.743 90 E HN 0.450 nan 8.360 nan 0.000 0.453 91 L N 0.573 121.822 121.223 0.044 0.000 2.017 91 L HA -0.172 4.168 4.340 0.001 0.000 0.208 91 L C 2.007 178.824 176.870 -0.088 0.000 1.073 91 L CA 1.956 56.782 54.840 -0.023 0.000 0.745 91 L CB -0.303 41.753 42.059 -0.005 0.000 0.894 91 L HN 0.056 nan 8.230 nan 0.000 0.432 92 H N -2.184 116.878 119.070 -0.013 0.000 2.457 92 H HA -0.133 4.424 4.556 0.001 0.000 0.294 92 H C 2.310 177.551 175.328 -0.144 0.000 1.064 92 H CA 1.531 57.599 56.048 0.034 0.000 1.330 92 H CB -0.411 29.560 29.762 0.349 0.000 1.395 92 H HN 0.554 nan 8.280 nan 0.000 0.541 93 C N 0.258 119.328 119.300 -0.384 0.000 2.543 93 C HA -0.078 4.383 4.460 0.001 0.000 0.281 93 C C 2.168 176.931 174.990 -0.378 0.000 1.276 93 C CA 1.006 59.570 59.018 -0.756 0.000 1.700 93 C CB -0.388 26.605 27.740 -1.246 0.000 2.093 93 C HN 0.516 nan 8.230 nan 0.000 0.488 94 D N 0.039 120.280 120.400 -0.265 0.000 2.249 94 D HA 0.003 4.644 4.640 0.001 0.000 0.205 94 D C 2.153 178.297 176.300 -0.259 0.000 0.962 94 D CA 0.921 54.826 54.000 -0.157 0.000 0.860 94 D CB -0.158 40.631 40.800 -0.019 0.000 0.955 94 D HN 0.477 nan 8.370 nan 0.000 0.505 95 K N -0.318 119.865 120.400 -0.363 0.000 2.367 95 K HA 0.267 4.587 4.320 0.001 0.000 0.198 95 K C 1.991 178.225 176.600 -0.609 0.000 1.132 95 K CA 0.103 56.169 56.287 -0.367 0.000 0.941 95 K CB 0.359 32.755 32.500 -0.173 0.000 1.052 95 K HN 0.139 nan 8.250 nan 0.000 0.507 96 L N 0.492 121.398 121.223 -0.528 0.000 2.513 96 L HA 0.123 4.463 4.340 0.001 0.000 0.222 96 L C -0.311 176.395 176.870 -0.272 0.000 1.096 96 L CA 0.099 54.728 54.840 -0.351 0.000 0.857 96 L CB -0.359 41.514 42.059 -0.309 0.000 1.026 96 L HN 0.315 nan 8.230 nan 0.000 0.469 97 H N -0.936 118.147 119.070 0.022 0.000 2.770 97 H HA -0.102 4.454 4.556 0.001 0.000 0.309 97 H C -0.286 175.147 175.328 0.175 0.000 1.206 97 H CA 0.122 56.226 56.048 0.093 0.000 1.147 97 H CB -2.193 27.630 29.762 0.102 0.000 1.422 97 H HN 0.064 nan 8.280 nan 0.000 0.420 98 V N 1.579 121.570 119.914 0.128 0.000 2.385 98 V HA 0.042 4.162 4.120 0.001 0.000 0.269 98 V C 1.015 177.138 176.094 0.047 0.000 1.043 98 V CA -0.542 61.708 62.300 -0.082 0.000 0.906 98 V CB 1.754 33.403 31.823 -0.289 0.000 0.995 98 V HN 0.289 nan 8.190 nan 0.000 0.467 99 D N 7.764 128.207 120.400 0.072 0.000 2.487 99 D HA 0.062 4.703 4.640 0.001 0.000 0.243 99 D C -1.568 174.492 176.300 -0.399 0.000 1.154 99 D CA -1.585 52.384 54.000 -0.051 0.000 0.876 99 D CB 1.823 42.648 40.800 0.041 0.000 1.161 99 D HN 0.240 nan 8.370 nan 0.000 0.478 100 P HA -0.097 nan 4.420 nan 0.000 0.228 100 P C 0.891 177.930 177.300 -0.435 0.000 1.151 100 P CA 0.594 63.260 63.100 -0.723 0.000 0.770 100 P CB 0.291 31.704 31.700 -0.480 0.000 0.786 101 E N 0.360 120.405 120.200 -0.258 0.000 2.209 101 E HA -0.192 4.159 4.350 0.001 0.000 0.196 101 E C 1.769 178.277 176.600 -0.154 0.000 0.993 101 E CA 1.205 57.523 56.400 -0.135 0.000 0.819 101 E CB -0.909 28.760 29.700 -0.051 0.000 0.745 101 E HN 0.131 nan 8.360 nan 0.000 0.477 102 N N -0.391 118.157 118.700 -0.252 0.000 2.223 102 N HA -0.150 4.591 4.740 0.001 0.000 0.185 102 N C 1.330 176.753 175.510 -0.146 0.000 1.016 102 N CA 1.125 54.057 53.050 -0.197 0.000 0.863 102 N CB -0.269 38.076 38.487 -0.236 0.000 0.983 102 N HN 0.252 nan 8.380 nan 0.000 0.429 103 F N 1.499 121.415 119.950 -0.058 0.000 2.186 103 F HA 0.029 4.557 4.527 0.001 0.000 0.299 103 F C 2.432 178.192 175.800 -0.066 0.000 1.090 103 F CA 0.538 58.490 58.000 -0.078 0.000 1.307 103 F CB -0.615 38.310 39.000 -0.125 0.000 1.019 103 F HN -0.063 nan 8.300 nan 0.000 0.489 104 R N 0.190 120.739 120.500 0.082 0.000 2.075 104 R HA -0.081 4.260 4.340 0.001 0.000 0.232 104 R C 2.240 178.531 176.300 -0.015 0.000 1.126 104 R CA 1.124 57.243 56.100 0.033 0.000 0.963 104 R CB -0.679 29.623 30.300 0.004 0.000 0.858 104 R HN 0.306 nan 8.270 nan 0.000 0.435 105 L N 0.455 121.626 121.223 -0.086 0.000 2.046 105 L HA -0.205 4.136 4.340 0.001 0.000 0.208 105 L C 2.425 179.255 176.870 -0.067 0.000 1.077 105 L CA 0.791 55.512 54.840 -0.199 0.000 0.747 105 L CB -0.469 41.350 42.059 -0.398 0.000 0.896 105 L HN 0.191 nan 8.230 nan 0.000 0.432 106 L N 0.350 121.571 121.223 -0.003 0.000 2.083 106 L HA -0.096 4.244 4.340 0.001 0.000 0.209 106 L C 2.340 179.217 176.870 0.012 0.000 1.083 106 L CA 2.101 56.959 54.840 0.030 0.000 0.752 106 L CB -1.066 41.033 42.059 0.068 0.000 0.899 106 L HN 0.145 nan 8.230 nan 0.000 0.433 107 G N -0.887 107.930 108.800 0.028 0.000 2.418 107 G HA2 -0.311 3.650 3.960 0.001 0.000 0.217 107 G HA3 -0.311 3.650 3.960 0.001 0.000 0.217 107 G C 1.436 176.369 174.900 0.055 0.000 1.158 107 G CA 0.847 45.969 45.100 0.037 0.000 0.771 107 G HN 0.448 nan 8.290 nan 0.000 0.545 108 N N 0.177 118.910 118.700 0.055 0.000 2.188 108 N HA -0.066 4.674 4.740 0.001 0.000 0.184 108 N C 2.293 177.852 175.510 0.081 0.000 1.018 108 N CA 0.807 53.904 53.050 0.079 0.000 0.858 108 N CB -0.389 38.142 38.487 0.075 0.000 0.989 108 N HN 0.185 nan 8.380 nan 0.000 0.426 109 V N 1.084 121.046 119.914 0.081 0.000 2.427 109 V HA -0.146 3.974 4.120 0.001 0.000 0.248 109 V C 2.273 178.372 176.094 0.008 0.000 1.051 109 V CA 0.895 63.235 62.300 0.068 0.000 1.048 109 V CB -0.471 31.405 31.823 0.088 0.000 0.666 109 V HN 0.208 nan 8.190 nan 0.000 0.456 110 L N 0.056 121.270 121.223 -0.015 0.000 2.046 110 L HA -0.117 4.224 4.340 0.001 0.000 0.208 110 L C 2.367 179.202 176.870 -0.057 0.000 1.077 110 L CA 1.885 56.688 54.840 -0.061 0.000 0.747 110 L CB -0.583 41.400 42.059 -0.126 0.000 0.896 110 L HN 0.131 nan 8.230 nan 0.000 0.432 111 V N -1.175 118.744 119.914 0.008 0.000 2.343 111 V HA -0.355 3.765 4.120 0.001 0.000 0.247 111 V C 2.641 178.675 176.094 -0.101 0.000 1.051 111 V CA 1.875 64.187 62.300 0.019 0.000 1.036 111 V CB -0.807 31.131 31.823 0.192 0.000 0.654 111 V HN 0.643 nan 8.190 nan 0.000 0.451 112 C N -0.813 118.470 119.300 -0.029 0.000 2.425 112 C HA -0.093 4.367 4.460 0.001 0.000 0.277 112 C C 2.738 177.685 174.990 -0.071 0.000 1.280 112 C CA 0.758 59.752 59.018 -0.040 0.000 1.744 112 C CB -0.808 26.928 27.740 -0.007 0.000 1.989 112 C HN 0.446 nan 8.230 nan 0.000 0.491 113 V N 0.881 120.755 119.914 -0.067 0.000 2.358 113 V HA -0.185 3.935 4.120 0.001 0.000 0.246 113 V C 2.315 178.368 176.094 -0.068 0.000 1.047 113 V CA 1.695 63.990 62.300 -0.008 0.000 1.035 113 V CB -0.544 31.253 31.823 -0.042 0.000 0.658 113 V HN 0.554 nan 8.190 nan 0.000 0.452 114 L N 0.070 121.134 121.223 -0.266 0.000 2.046 114 L HA -0.145 4.196 4.340 0.001 0.000 0.208 114 L C 2.740 179.296 176.870 -0.523 0.000 1.077 114 L CA 1.528 56.140 54.840 -0.380 0.000 0.747 114 L CB -0.821 40.855 42.059 -0.637 0.000 0.896 114 L HN 0.359 nan 8.230 nan 0.000 0.432 115 A N -1.000 121.372 122.820 -0.748 0.000 1.902 115 A HA -0.282 4.039 4.320 0.001 0.000 0.217 115 A C 2.253 179.812 177.584 -0.042 0.000 1.181 115 A CA 1.721 53.536 52.037 -0.370 0.000 0.623 115 A CB -0.960 17.968 19.000 -0.119 0.000 0.818 115 A HN 0.523 nan 8.150 nan 0.000 0.443 116 H N -1.890 117.099 119.070 -0.135 0.000 2.321 116 H HA -0.186 4.371 4.556 0.001 0.000 0.300 116 H C 2.138 177.354 175.328 -0.188 0.000 1.087 116 H CA 1.989 57.968 56.048 -0.115 0.000 1.319 116 H CB 0.009 29.713 29.762 -0.096 0.000 1.379 116 H HN 0.661 nan 8.280 nan 0.000 0.501 117 H N -1.122 117.727 119.070 -0.369 0.000 2.389 117 H HA -0.058 4.499 4.556 0.001 0.000 0.299 117 H C 1.435 176.353 175.328 -0.683 0.000 1.081 117 H CA 1.889 57.560 56.048 -0.628 0.000 1.345 117 H CB 0.034 29.318 29.762 -0.798 0.000 1.393 117 H HN 0.310 nan 8.280 nan 0.000 0.520 118 F N -0.983 118.949 119.950 -0.029 0.000 2.720 118 F HA 0.213 4.741 4.527 0.001 0.000 0.301 118 F C 1.891 177.711 175.800 0.034 0.000 1.103 118 F CA 0.201 58.209 58.000 0.013 0.000 1.291 118 F CB 0.467 39.508 39.000 0.070 0.000 1.086 118 F HN 0.316 nan 8.300 nan 0.000 0.592 119 G N 2.151 111.033 108.800 0.136 0.000 2.611 119 G HA2 -0.469 3.492 3.960 0.001 0.000 0.301 119 G HA3 -0.469 3.492 3.960 0.001 0.000 0.301 119 G C 1.210 176.219 174.900 0.182 0.000 1.233 119 G CA 0.744 45.914 45.100 0.117 0.000 0.993 119 G HN 0.460 nan 8.290 nan 0.000 0.553 120 K N 0.934 121.413 120.400 0.130 0.000 2.360 120 K HA 0.050 4.371 4.320 0.001 0.000 0.201 120 K C 2.042 178.724 176.600 0.136 0.000 1.046 120 K CA 1.994 58.354 56.287 0.121 0.000 0.945 120 K CB -0.057 32.490 32.500 0.078 0.000 0.750 120 K HN 0.593 nan 8.250 nan 0.000 0.464 121 E N 0.365 120.669 120.200 0.172 0.000 2.338 121 E HA -0.123 4.228 4.350 0.001 0.000 0.197 121 E C -0.357 176.354 176.600 0.185 0.000 1.007 121 E CA 0.215 56.707 56.400 0.153 0.000 0.849 121 E CB 0.023 29.823 29.700 0.168 0.000 0.774 121 E HN 0.365 nan 8.360 nan 0.000 0.506 122 F N 2.479 122.484 119.950 0.092 0.000 2.626 122 F HA 0.107 4.635 4.527 0.002 0.000 0.353 122 F C 0.181 176.023 175.800 0.069 0.000 1.230 122 F CA -0.349 57.698 58.000 0.078 0.000 1.298 122 F CB -0.403 38.669 39.000 0.119 0.000 1.670 122 F HN -0.170 nan 8.300 nan 0.000 0.633 123 T N 1.711 116.203 114.554 -0.104 0.000 2.788 123 T HA 0.242 4.593 4.350 0.001 0.000 0.287 123 T C -1.623 172.974 174.700 -0.171 0.000 1.007 123 T CA -1.502 60.549 62.100 -0.082 0.000 1.005 123 T CB 1.114 69.951 68.868 -0.051 0.000 1.012 123 T HN 0.156 nan 8.240 nan 0.000 0.530 124 P HA -0.014 nan 4.420 nan 0.000 0.216 124 P C -1.471 175.768 177.300 -0.103 0.000 1.153 124 P CA 1.235 64.288 63.100 -0.077 0.000 0.858 124 P CB -1.152 30.533 31.700 -0.024 0.000 0.789 125 P HA -0.079 nan 4.420 nan 0.000 0.217 125 P C 1.565 178.796 177.300 -0.115 0.000 1.151 125 P CA 0.973 64.025 63.100 -0.081 0.000 0.828 125 P CB -0.423 31.242 31.700 -0.059 0.000 0.788 126 V N 0.098 119.906 119.914 -0.177 0.000 2.427 126 V HA -0.244 3.876 4.120 0.001 0.000 0.248 126 V C 2.755 178.672 176.094 -0.295 0.000 1.051 126 V CA 1.794 63.977 62.300 -0.195 0.000 1.048 126 V CB -1.236 30.446 31.823 -0.236 0.000 0.666 126 V HN 0.185 nan 8.190 nan 0.000 0.456 127 Q N 0.304 119.751 119.800 -0.589 0.000 2.061 127 Q HA -0.241 4.099 4.340 0.001 0.000 0.204 127 Q C 2.256 178.238 176.000 -0.030 0.000 0.984 127 Q CA 2.175 57.728 55.803 -0.417 0.000 0.846 127 Q CB -0.303 28.275 28.738 -0.266 0.000 0.902 127 Q HN 0.608 nan 8.270 nan 0.000 0.421 128 A N 0.826 123.616 122.820 -0.049 0.000 1.908 128 A HA -0.156 4.165 4.320 0.001 0.000 0.218 128 A C 2.296 179.884 177.584 0.006 0.000 1.181 128 A CA 1.821 53.857 52.037 -0.002 0.000 0.627 128 A CB -1.013 17.973 19.000 -0.022 0.000 0.818 128 A HN 0.595 nan 8.150 nan 0.000 0.445 129 A N -1.567 121.239 122.820 -0.024 0.000 1.877 129 A HA -0.102 4.219 4.320 0.001 0.000 0.216 129 A C 2.097 179.638 177.584 -0.071 0.000 1.186 129 A CA 1.587 53.579 52.037 -0.074 0.000 0.620 129 A CB -0.823 18.104 19.000 -0.121 0.000 0.822 129 A HN 0.576 nan 8.150 nan 0.000 0.443 130 Y N 0.204 120.528 120.300 0.039 0.000 2.293 130 Y HA -0.183 4.368 4.550 0.001 0.000 0.291 130 Y C 2.820 178.799 175.900 0.132 0.000 1.137 130 Y CA 1.658 59.842 58.100 0.140 0.000 1.202 130 Y CB 0.003 38.645 38.460 0.303 0.000 0.990 130 Y HN 0.332 nan 8.280 nan 0.000 0.537 131 Q N 0.375 120.311 119.800 0.227 0.000 2.119 131 Q HA -0.177 4.163 4.340 0.001 0.000 0.201 131 Q C 1.987 178.044 176.000 0.095 0.000 0.972 131 Q CA 1.323 57.222 55.803 0.160 0.000 0.847 131 Q CB -0.236 28.574 28.738 0.120 0.000 0.903 131 Q HN 0.512 nan 8.270 nan 0.000 0.433 132 K N -0.003 120.425 120.400 0.046 0.000 2.097 132 K HA -0.071 4.250 4.320 0.001 0.000 0.205 132 K C 2.204 178.803 176.600 -0.002 0.000 1.050 132 K CA 1.062 57.355 56.287 0.010 0.000 0.938 132 K CB -0.012 32.471 32.500 -0.029 0.000 0.718 132 K HN -0.022 nan 8.250 nan 0.000 0.442 133 V N 1.418 121.321 119.914 -0.019 0.000 2.307 133 V HA -0.216 3.905 4.120 0.001 0.000 0.245 133 V C 2.376 178.502 176.094 0.053 0.000 1.045 133 V CA 1.881 64.153 62.300 -0.047 0.000 1.024 133 V CB -0.435 31.302 31.823 -0.143 0.000 0.651 133 V HN 0.243 nan 8.190 nan 0.000 0.449 134 V N -0.845 119.169 119.914 0.167 0.000 2.515 134 V HA -0.080 4.041 4.120 0.001 0.000 0.250 134 V C 2.421 178.572 176.094 0.095 0.000 1.058 134 V CA 1.774 64.194 62.300 0.200 0.000 1.064 134 V CB -1.242 30.709 31.823 0.214 0.000 0.675 134 V HN 0.371 nan 8.190 nan 0.000 0.461 135 A N 1.420 124.282 122.820 0.069 0.000 1.898 135 A HA 0.108 4.429 4.320 0.001 0.000 0.216 135 A C 2.381 179.971 177.584 0.010 0.000 1.181 135 A CA 1.786 53.847 52.037 0.040 0.000 0.620 135 A CB -1.423 17.601 19.000 0.039 0.000 0.819 135 A HN 0.679 nan 8.150 nan 0.000 0.442 136 G N -0.677 108.121 108.800 -0.004 0.000 2.408 136 G HA2 -0.062 3.899 3.960 0.001 0.000 0.217 136 G HA3 -0.062 3.899 3.960 0.001 0.000 0.217 136 G C 1.478 176.336 174.900 -0.071 0.000 1.150 136 G CA 1.174 46.257 45.100 -0.029 0.000 0.776 136 G HN 0.299 nan 8.290 nan 0.000 0.542 137 V N 1.441 121.295 119.914 -0.101 0.000 2.358 137 V HA -0.085 4.036 4.120 0.001 0.000 0.246 137 V C 3.304 179.216 176.094 -0.302 0.000 1.047 137 V CA 1.905 64.046 62.300 -0.265 0.000 1.035 137 V CB -0.696 30.989 31.823 -0.230 0.000 0.658 137 V HN 0.458 nan 8.190 nan 0.000 0.452 138 A N 0.396 123.134 122.820 -0.137 0.000 1.902 138 A HA -0.230 4.090 4.320 0.001 0.000 0.217 138 A C 2.055 179.605 177.584 -0.056 0.000 1.181 138 A CA 2.062 54.052 52.037 -0.079 0.000 0.623 138 A CB -0.660 18.376 19.000 0.061 0.000 0.818 138 A HN 0.582 nan 8.150 nan 0.000 0.443 139 N N 0.461 119.141 118.700 -0.033 0.000 2.120 139 N HA -0.088 4.653 4.740 0.001 0.000 0.188 139 N C 1.848 177.366 175.510 0.013 0.000 1.024 139 N CA 1.615 54.671 53.050 0.009 0.000 0.852 139 N CB -0.585 37.911 38.487 0.015 0.000 1.003 139 N HN 0.468 nan 8.380 nan 0.000 0.424 140 A N 0.787 123.573 122.820 -0.056 0.000 1.930 140 A HA 0.005 4.326 4.320 0.001 0.000 0.217 140 A C 2.297 179.864 177.584 -0.027 0.000 1.175 140 A CA 0.781 52.803 52.037 -0.026 0.000 0.627 140 A CB -0.652 18.348 19.000 0.001 0.000 0.815 140 A HN 0.223 nan 8.150 nan 0.000 0.443 141 L N -1.035 120.035 121.223 -0.254 0.000 2.275 141 L HA -0.099 4.241 4.340 0.001 0.000 0.215 141 L C 2.631 179.523 176.870 0.037 0.000 1.119 141 L CA 0.791 55.420 54.840 -0.352 0.000 0.790 141 L CB -0.178 41.160 42.059 -1.202 0.000 0.919 141 L HN 0.440 nan 8.230 nan 0.000 0.443 142 A N -2.190 120.684 122.820 0.091 0.000 2.238 142 A HA -0.107 4.214 4.320 0.001 0.000 0.210 142 A C 2.037 179.785 177.584 0.273 0.000 1.179 142 A CA 0.087 52.186 52.037 0.104 0.000 0.827 142 A CB -0.632 18.357 19.000 -0.019 0.000 0.856 142 A HN 0.415 nan 8.150 nan 0.000 0.488 143 H N 0.135 119.309 119.070 0.172 0.000 2.462 143 H HA 0.038 4.594 4.556 0.001 0.000 0.292 143 H C 0.496 175.941 175.328 0.195 0.000 1.049 143 H CA 1.100 57.236 56.048 0.147 0.000 1.334 143 H CB 0.317 30.136 29.762 0.094 0.000 1.404 143 H HN 0.158 nan 8.280 nan 0.000 0.544 144 K N 0.561 121.103 120.400 0.237 0.000 2.410 144 K HA 0.041 4.362 4.320 0.001 0.000 0.200 144 K C -0.475 176.268 176.600 0.239 0.000 1.023 144 K CA -0.279 56.094 56.287 0.143 0.000 1.149 144 K CB -0.513 32.078 32.500 0.150 0.000 0.859 144 K HN 0.287 nan 8.250 nan 0.000 0.514 145 Y N 1.465 121.838 120.300 0.121 0.000 2.480 145 Y HA -0.039 4.511 4.550 0.001 0.000 0.338 145 Y C 1.221 177.213 175.900 0.153 0.000 1.220 145 Y CA 0.328 58.503 58.100 0.125 0.000 1.430 145 Y CB 0.456 38.964 38.460 0.080 0.000 1.311 145 Y HN 0.313 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.133 119.070 0.104 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496