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 2rkh_1_A DATA FIRST_RESID 6 DATA SEQUENCE TLTPKEAVRL CALGTIASQP XRYSELAGSV RHFTSRIXGP SLELXGISIE DATA SEQUENCE LLRYEGLVEA VXXXXXXXXD AXLAISAAGR RELHSLLTAR LRPGSDLSKL DATA SEQUENCE VVALKXRFLG LXEAEERAHQ IDLLIEGVDS ELARLADLRG XXGEGGSALA DATA SEQUENCE AWLDHDXALL ESRLAWLEDF RARL 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.698 174.700 -0.004 0.000 1.109 6 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 6 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 7 L N 2.698 123.918 121.223 -0.005 0.000 2.452 7 L HA 0.458 4.801 4.340 0.004 0.000 0.267 7 L C 1.498 178.368 176.870 0.001 0.000 1.188 7 L CA -0.577 54.262 54.840 -0.003 0.000 0.821 7 L CB 0.508 42.564 42.059 -0.005 0.000 1.102 7 L HN 0.859 nan 8.230 nan 0.000 0.470 8 T N -1.474 113.082 114.554 0.002 0.000 2.882 8 T HA 0.235 4.588 4.350 0.004 0.000 0.287 8 T C -1.888 172.816 174.700 0.007 0.000 1.014 8 T CA -1.737 60.365 62.100 0.005 0.000 1.049 8 T CB 1.320 70.192 68.868 0.005 0.000 1.001 8 T HN 0.346 nan 8.240 nan 0.000 0.525 9 P HA -0.057 nan 4.420 nan 0.000 0.216 9 P C 1.838 179.146 177.300 0.013 0.000 1.150 9 P CA 2.047 65.154 63.100 0.011 0.000 0.843 9 P CB -0.266 31.441 31.700 0.011 0.000 0.787 10 K N 0.420 120.827 120.400 0.012 0.000 2.097 10 K HA -0.192 4.131 4.320 0.004 0.000 0.206 10 K C 1.973 178.579 176.600 0.011 0.000 1.049 10 K CA 1.829 58.124 56.287 0.013 0.000 0.933 10 K CB -1.577 30.930 32.500 0.013 0.000 0.717 10 K HN 0.313 nan 8.250 nan 0.000 0.442 11 E N -0.319 119.885 120.200 0.008 0.000 2.106 11 E HA 0.002 4.354 4.350 0.004 0.000 0.192 11 E C 2.487 179.088 176.600 0.001 0.000 0.984 11 E CA 0.759 57.161 56.400 0.003 0.000 0.806 11 E CB -0.144 29.557 29.700 0.001 0.000 0.750 11 E HN 0.596 nan 8.360 nan 0.000 0.458 12 A N 0.844 123.668 122.820 0.006 0.000 1.902 12 A HA -0.141 4.181 4.320 0.004 0.000 0.217 12 A C 2.462 180.056 177.584 0.018 0.000 1.181 12 A CA 1.114 53.158 52.037 0.012 0.000 0.623 12 A CB -0.574 18.438 19.000 0.020 0.000 0.818 12 A HN 0.115 nan 8.150 nan 0.000 0.443 13 V N -0.075 119.852 119.914 0.020 0.000 2.358 13 V HA -0.235 3.887 4.120 0.004 0.000 0.246 13 V C 2.620 178.718 176.094 0.006 0.000 1.047 13 V CA 2.087 64.400 62.300 0.022 0.000 1.035 13 V CB -0.805 31.033 31.823 0.024 0.000 0.658 13 V HN 0.500 nan 8.190 nan 0.000 0.452 14 R N -0.565 119.937 120.500 0.003 0.000 2.081 14 R HA -0.156 4.186 4.340 0.004 0.000 0.235 14 R C 2.273 178.561 176.300 -0.020 0.000 1.131 14 R CA 1.557 57.655 56.100 -0.005 0.000 0.960 14 R CB -0.596 29.704 30.300 -0.000 0.000 0.856 14 R HN 0.387 nan 8.270 nan 0.000 0.436 15 L N 0.748 121.956 121.223 -0.024 0.000 2.042 15 L HA -0.227 4.116 4.340 0.004 0.000 0.210 15 L C 2.381 179.210 176.870 -0.069 0.000 1.076 15 L CA 1.655 56.467 54.840 -0.046 0.000 0.749 15 L CB -0.924 41.109 42.059 -0.043 0.000 0.893 15 L HN 0.222 nan 8.230 nan 0.000 0.432 16 C N -0.577 118.689 119.300 -0.057 0.000 2.432 16 C HA -0.116 4.347 4.460 0.004 0.000 0.277 16 C C 2.993 177.921 174.990 -0.103 0.000 1.249 16 C CA 0.957 59.915 59.018 -0.099 0.000 1.725 16 C CB -1.410 26.312 27.740 -0.030 0.000 2.028 16 C HN 0.719 nan 8.230 nan 0.000 0.477 17 A N 0.109 122.893 122.820 -0.060 0.000 1.877 17 A HA -0.063 4.259 4.320 0.004 0.000 0.216 17 A C 2.182 179.732 177.584 -0.057 0.000 1.186 17 A CA 1.843 53.847 52.037 -0.055 0.000 0.620 17 A CB -0.743 18.238 19.000 -0.032 0.000 0.822 17 A HN 0.661 nan 8.150 nan 0.000 0.443 18 L N -0.797 120.396 121.223 -0.050 0.000 2.093 18 L HA -0.085 4.258 4.340 0.004 0.000 0.208 18 L C 2.816 179.648 176.870 -0.064 0.000 1.085 18 L CA 0.996 55.809 54.840 -0.044 0.000 0.755 18 L CB -0.709 41.330 42.059 -0.033 0.000 0.904 18 L HN 0.499 nan 8.230 nan 0.000 0.435 19 G N -0.828 107.917 108.800 -0.092 0.000 2.408 19 G HA2 -0.206 3.756 3.960 0.004 0.000 0.217 19 G HA3 -0.206 3.756 3.960 0.004 0.000 0.217 19 G C 1.578 176.410 174.900 -0.114 0.000 1.150 19 G CA 1.198 46.229 45.100 -0.115 0.000 0.776 19 G HN 0.281 nan 8.290 nan 0.000 0.542 20 T N 0.856 115.337 114.554 -0.122 0.000 2.737 20 T HA -0.034 4.319 4.350 0.004 0.000 0.265 20 T C 2.254 176.910 174.700 -0.073 0.000 1.038 20 T CA 0.859 62.892 62.100 -0.112 0.000 1.144 20 T CB -0.076 68.723 68.868 -0.115 0.000 0.866 20 T HN 0.223 nan 8.240 nan 0.000 0.434 21 I N 0.864 121.399 120.570 -0.059 0.000 2.676 21 I HA -0.038 4.135 4.170 0.004 0.000 0.259 21 I C 2.511 178.610 176.117 -0.030 0.000 1.194 21 I CA 0.494 61.771 61.300 -0.038 0.000 1.473 21 I CB -0.242 37.742 38.000 -0.026 0.000 1.096 21 I HN 0.201 nan 8.210 nan 0.000 0.443 22 A N -0.426 122.372 122.820 -0.037 0.000 1.972 22 A HA -0.223 4.099 4.320 0.004 0.000 0.219 22 A C 2.403 179.972 177.584 -0.025 0.000 1.169 22 A CA 1.974 53.995 52.037 -0.027 0.000 0.635 22 A CB -0.749 18.231 19.000 -0.033 0.000 0.810 22 A HN 0.496 nan 8.150 nan 0.000 0.446 23 S N -1.749 113.930 115.700 -0.035 0.000 2.335 23 S HA 0.157 4.630 4.470 0.004 0.000 0.216 23 S C 1.049 175.637 174.600 -0.020 0.000 1.032 23 S CA 1.872 60.054 58.200 -0.029 0.000 1.000 23 S CB -0.285 62.892 63.200 -0.038 0.000 0.928 23 S HN 1.125 nan 8.310 nan 0.000 0.434 24 Q N 0.766 120.553 119.800 -0.021 0.000 2.315 24 Q HA 0.714 5.056 4.340 0.004 0.000 0.273 24 Q C -3.007 172.985 176.000 -0.014 0.000 1.053 24 Q CA -1.932 53.863 55.803 -0.015 0.000 0.817 24 Q CB 0.434 29.163 28.738 -0.013 0.000 1.326 24 Q HN 0.390 nan 8.270 nan 0.000 0.423 28 Y N 2.217 122.518 120.300 0.002 0.000 2.062 28 Y HA -0.339 4.212 4.550 0.003 0.000 0.276 28 Y C 2.093 177.997 175.900 0.007 0.000 1.189 28 Y CA 2.955 61.058 58.100 0.004 0.000 1.130 28 Y CB -0.161 38.302 38.460 0.004 0.000 0.959 28 Y HN 0.696 nan 8.280 nan 0.000 0.499 29 S N -0.412 115.319 115.700 0.051 0.000 2.387 29 S HA -0.285 4.187 4.470 0.004 0.000 0.230 29 S C 1.729 176.266 174.600 -0.104 0.000 1.035 29 S CA 1.694 59.880 58.200 -0.023 0.000 1.014 29 S CB -0.737 62.511 63.200 0.080 0.000 0.836 29 S HN 0.744 nan 8.310 nan 0.000 0.466 30 E N 0.774 120.931 120.200 -0.072 0.000 2.072 30 E HA -0.009 4.344 4.350 0.004 0.000 0.191 30 E C 2.081 178.622 176.600 -0.098 0.000 0.985 30 E CA 1.034 57.396 56.400 -0.064 0.000 0.801 30 E CB -0.298 29.381 29.700 -0.035 0.000 0.750 30 E HN 0.413 nan 8.360 nan 0.000 0.452 31 L N 1.102 122.239 121.223 -0.143 0.000 2.027 31 L HA -0.093 4.250 4.340 0.004 0.000 0.206 31 L C 2.207 178.960 176.870 -0.196 0.000 1.074 31 L CA 1.989 56.737 54.840 -0.154 0.000 0.745 31 L CB -0.719 41.248 42.059 -0.154 0.000 0.898 31 L HN 0.050 nan 8.230 nan 0.000 0.433 32 A N -0.482 122.125 122.820 -0.354 0.000 1.883 32 A HA -0.117 4.206 4.320 0.004 0.000 0.217 32 A C 2.356 179.862 177.584 -0.130 0.000 1.186 32 A CA 1.726 53.574 52.037 -0.314 0.000 0.624 32 A CB -1.668 17.021 19.000 -0.519 0.000 0.822 32 A HN 0.532 nan 8.150 nan 0.000 0.444 33 G N -1.005 107.734 108.800 -0.103 0.000 2.442 33 G HA2 -0.216 3.747 3.960 0.004 0.000 0.219 33 G HA3 -0.216 3.747 3.960 0.004 0.000 0.219 33 G C 1.949 176.864 174.900 0.025 0.000 1.141 33 G CA 1.624 46.709 45.100 -0.026 0.000 0.763 33 G HN 0.601 nan 8.290 nan 0.000 0.554 34 S N -0.431 115.272 115.700 0.006 0.000 2.355 34 S HA -0.084 4.388 4.470 0.004 0.000 0.222 34 S C 2.524 177.191 174.600 0.112 0.000 1.031 34 S CA 1.487 59.723 58.200 0.060 0.000 0.993 34 S CB -0.325 62.879 63.200 0.006 0.000 0.859 34 S HN 0.115 nan 8.310 nan 0.000 0.453 35 V N 2.480 122.421 119.914 0.045 0.000 2.295 35 V HA -0.147 3.975 4.120 0.004 0.000 0.246 35 V C 2.712 178.869 176.094 0.105 0.000 1.049 35 V CA 2.283 64.621 62.300 0.064 0.000 1.024 35 V CB -0.854 30.971 31.823 0.003 0.000 0.648 35 V HN 0.509 nan 8.190 nan 0.000 0.447 36 R N -0.566 119.978 120.500 0.074 0.000 2.083 36 R HA -0.260 4.083 4.340 0.004 0.000 0.237 36 R C 2.416 178.776 176.300 0.100 0.000 1.137 36 R CA 2.379 58.523 56.100 0.073 0.000 0.951 36 R CB -0.462 29.872 30.300 0.055 0.000 0.851 36 R HN 0.695 nan 8.270 nan 0.000 0.434 37 H N -0.784 118.317 119.070 0.051 0.000 2.321 37 H HA -0.146 4.412 4.556 0.004 0.000 0.300 37 H C 1.669 177.041 175.328 0.073 0.000 1.087 37 H CA 2.250 58.329 56.048 0.052 0.000 1.319 37 H CB -0.351 29.444 29.762 0.054 0.000 1.379 37 H HN 0.263 nan 8.280 nan 0.000 0.501 38 F N 0.842 120.786 119.950 -0.011 0.000 2.075 38 F HA -0.213 4.316 4.527 0.003 0.000 0.297 38 F C 2.778 178.533 175.800 -0.075 0.000 1.113 38 F CA 2.261 60.230 58.000 -0.051 0.000 1.218 38 F CB -0.826 38.179 39.000 0.008 0.000 0.984 38 F HN 0.371 nan 8.300 nan 0.000 0.472 39 T N -2.120 112.511 114.554 0.128 0.000 2.746 39 T HA -0.208 4.145 4.350 0.004 0.000 0.267 39 T C 2.222 176.875 174.700 -0.079 0.000 1.039 39 T CA 1.589 63.712 62.100 0.038 0.000 1.142 39 T CB -1.221 67.694 68.868 0.078 0.000 0.866 39 T HN 0.389 nan 8.240 nan 0.000 0.444 40 S N 1.384 117.030 115.700 -0.090 0.000 2.428 40 S HA 0.010 4.482 4.470 0.004 0.000 0.230 40 S C 2.210 176.701 174.600 -0.182 0.000 1.014 40 S CA 0.018 58.153 58.200 -0.108 0.000 0.957 40 S CB -0.376 62.783 63.200 -0.069 0.000 0.784 40 S HN 0.262 nan 8.310 nan 0.000 0.499 41 R N 1.049 121.364 120.500 -0.308 0.000 2.092 41 R HA 0.283 4.626 4.340 0.004 0.000 0.231 41 R C 1.122 177.261 176.300 -0.269 0.000 1.119 41 R CA 0.344 56.246 56.100 -0.331 0.000 0.970 41 R CB -0.896 29.130 30.300 -0.457 0.000 0.864 41 R HN 0.422 nan 8.270 nan 0.000 0.440 45 P HA -0.031 nan 4.420 nan 0.000 0.217 45 P C 0.947 178.241 177.300 -0.011 0.000 1.148 45 P CA 1.910 64.999 63.100 -0.018 0.000 0.834 45 P CB -0.006 31.689 31.700 -0.010 0.000 0.783 46 S N -2.331 113.363 115.700 -0.011 0.000 3.559 46 S HA -0.179 4.294 4.470 0.004 0.000 0.369 46 S C 0.969 175.570 174.600 0.003 0.000 0.987 46 S CA 0.197 58.395 58.200 -0.005 0.000 1.187 46 S CB -2.335 60.862 63.200 -0.006 0.000 0.914 46 S HN 0.220 nan 8.310 nan 0.000 0.480 47 L N 0.663 121.888 121.223 0.004 0.000 2.261 47 L HA -0.177 4.165 4.340 0.004 0.000 0.216 47 L C 2.794 179.670 176.870 0.011 0.000 1.114 47 L CA 1.751 56.596 54.840 0.008 0.000 0.777 47 L CB -0.514 41.550 42.059 0.008 0.000 0.910 47 L HN 0.601 nan 8.230 nan 0.000 0.440 48 E N 1.173 121.379 120.200 0.009 0.000 2.268 48 E HA -0.111 4.241 4.350 0.004 0.000 0.195 48 E C 1.030 177.638 176.600 0.013 0.000 0.995 48 E CA 0.562 56.968 56.400 0.010 0.000 0.836 48 E CB -0.263 29.442 29.700 0.009 0.000 0.763 48 E HN 0.453 nan 8.360 nan 0.000 0.491 52 I N 4.374 124.965 120.570 0.034 0.000 2.472 52 I HA 0.249 4.422 4.170 0.004 0.000 0.305 52 I C 1.047 177.192 176.117 0.046 0.000 1.196 52 I CA -0.167 61.154 61.300 0.035 0.000 1.613 52 I CB -1.039 36.977 38.000 0.027 0.000 1.501 52 I HN 0.271 nan 8.210 nan 0.000 0.754 53 S N 4.304 120.044 115.700 0.065 0.000 2.687 53 S HA 0.494 4.967 4.470 0.004 0.000 0.283 53 S C 0.932 175.603 174.600 0.119 0.000 1.170 53 S CA -0.701 57.561 58.200 0.104 0.000 1.008 53 S CB 2.043 65.333 63.200 0.149 0.000 1.026 53 S HN 0.264 nan 8.310 nan 0.000 0.541 54 I N 1.723 122.396 120.570 0.172 0.000 2.830 54 I HA 0.077 4.250 4.170 0.004 0.000 0.263 54 I C 2.874 179.160 176.117 0.282 0.000 1.230 54 I CA 1.568 62.977 61.300 0.182 0.000 1.480 54 I CB -1.445 36.553 38.000 -0.003 0.000 1.095 54 I HN 0.966 nan 8.210 nan 0.000 0.455 55 E N 0.689 121.066 120.200 0.295 0.000 2.118 55 E HA -0.209 4.144 4.350 0.004 0.000 0.195 55 E C 2.199 178.838 176.600 0.064 0.000 0.992 55 E CA 1.589 58.055 56.400 0.110 0.000 0.804 55 E CB -1.000 28.702 29.700 0.004 0.000 0.741 55 E HN 0.573 nan 8.360 nan 0.000 0.458 56 L N -0.417 120.844 121.223 0.064 0.000 2.141 56 L HA -0.071 4.272 4.340 0.004 0.000 0.209 56 L C 2.714 179.607 176.870 0.038 0.000 1.094 56 L CA 0.926 55.789 54.840 0.040 0.000 0.763 56 L CB -0.138 41.942 42.059 0.035 0.000 0.908 56 L HN 0.381 nan 8.230 nan 0.000 0.437 57 L N -0.184 121.069 121.223 0.050 0.000 2.042 57 L HA -0.279 4.064 4.340 0.004 0.000 0.210 57 L C 3.267 180.158 176.870 0.037 0.000 1.076 57 L CA 1.755 56.620 54.840 0.041 0.000 0.749 57 L CB -1.012 41.073 42.059 0.044 0.000 0.893 57 L HN 0.290 nan 8.230 nan 0.000 0.432 58 R N -0.703 119.824 120.500 0.045 0.000 2.092 58 R HA -0.194 4.148 4.340 0.004 0.000 0.231 58 R C 2.322 178.633 176.300 0.019 0.000 1.119 58 R CA 1.932 58.052 56.100 0.033 0.000 0.970 58 R CB -2.304 28.017 30.300 0.035 0.000 0.864 58 R HN 0.558 nan 8.270 nan 0.000 0.440 59 Y N 0.954 121.264 120.300 0.017 0.000 2.165 59 Y HA -0.101 4.452 4.550 0.004 0.000 0.286 59 Y C 2.140 178.046 175.900 0.010 0.000 1.155 59 Y CA 1.764 59.870 58.100 0.010 0.000 1.164 59 Y CB -0.430 38.036 38.460 0.009 0.000 0.978 59 Y HN 0.554 nan 8.280 nan 0.000 0.513 60 E N -0.619 119.589 120.200 0.013 0.000 2.489 60 E HA 0.289 4.642 4.350 0.004 0.000 0.193 60 E C 1.670 178.276 176.600 0.011 0.000 1.057 60 E CA 0.205 56.612 56.400 0.011 0.000 0.866 60 E CB -0.106 29.601 29.700 0.012 0.000 0.916 60 E HN 0.784 nan 8.360 nan 0.000 0.500 61 G N 1.509 110.316 108.800 0.012 0.000 2.160 61 G HA2 -0.307 3.656 3.960 0.004 0.000 0.251 61 G HA3 -0.307 3.656 3.960 0.004 0.000 0.251 61 G C 0.795 175.702 174.900 0.012 0.000 1.008 61 G CA 0.413 45.520 45.100 0.011 0.000 0.724 61 G HN 0.298 nan 8.290 nan 0.000 0.514 62 L N -1.281 119.951 121.223 0.014 0.000 2.209 62 L HA 0.211 4.554 4.340 0.004 0.000 0.207 62 L C 1.117 177.996 176.870 0.015 0.000 1.094 62 L CA 0.767 55.616 54.840 0.014 0.000 0.790 62 L CB -0.115 41.952 42.059 0.014 0.000 0.932 62 L HN 0.187 nan 8.230 nan 0.000 0.447 63 V N -0.434 119.491 119.914 0.020 0.000 2.769 63 V HA 0.354 4.477 4.120 0.004 0.000 0.312 63 V C -0.594 175.513 176.094 0.023 0.000 1.061 63 V CA -0.804 61.510 62.300 0.022 0.000 0.931 63 V CB 2.280 34.122 31.823 0.032 0.000 1.010 63 V HN 0.104 nan 8.190 nan 0.000 0.433 64 E N 1.178 121.390 120.200 0.020 0.000 2.336 64 E HA 0.776 5.129 4.350 0.004 0.000 0.267 64 E C -0.288 176.324 176.600 0.020 0.000 0.906 64 E CA -0.680 55.731 56.400 0.018 0.000 0.781 64 E CB 2.506 32.214 29.700 0.012 0.000 1.261 64 E HN 0.831 nan 8.360 nan 0.000 0.436 65 A N 1.201 124.032 122.820 0.018 0.000 2.388 65 A HA 0.707 5.029 4.320 0.004 0.000 0.280 65 A C -0.247 177.345 177.584 0.014 0.000 1.377 65 A CA -0.278 51.770 52.037 0.019 0.000 0.863 65 A CB 0.457 19.465 19.000 0.015 0.000 1.416 65 A HN 0.312 nan 8.150 nan 0.000 0.517 79 A N 0.732 123.563 122.820 0.018 0.000 2.594 79 A HA 0.737 5.060 4.320 0.004 0.000 0.295 79 A C -1.378 176.212 177.584 0.010 0.000 1.071 79 A CA -0.446 51.597 52.037 0.010 0.000 0.685 79 A CB 1.761 20.765 19.000 0.008 0.000 1.285 79 A HN 0.673 nan 8.150 nan 0.000 0.405 80 I N 1.516 122.090 120.570 0.005 0.000 2.779 80 I HA 0.376 4.549 4.170 0.004 0.000 0.285 80 I C 0.798 176.920 176.117 0.009 0.000 1.134 80 I CA 0.544 61.848 61.300 0.007 0.000 1.398 80 I CB 1.112 39.114 38.000 0.003 0.000 1.404 80 I HN 0.885 nan 8.210 nan 0.000 0.587 81 S N 4.953 120.659 115.700 0.011 0.000 2.726 81 S HA 0.610 5.083 4.470 0.004 0.000 0.308 81 S C 0.751 175.358 174.600 0.012 0.000 1.115 81 S CA -0.222 57.984 58.200 0.010 0.000 0.965 81 S CB 1.511 64.716 63.200 0.010 0.000 1.145 81 S HN 0.785 nan 8.310 nan 0.000 0.532 82 A N 0.921 123.746 122.820 0.009 0.000 1.908 82 A HA 0.105 4.428 4.320 0.004 0.000 0.218 82 A C 2.319 179.909 177.584 0.010 0.000 1.181 82 A CA 2.112 54.154 52.037 0.008 0.000 0.627 82 A CB -1.714 17.287 19.000 0.002 0.000 0.818 82 A HN 1.401 nan 8.150 nan 0.000 0.445 83 A N -0.639 122.187 122.820 0.010 0.000 1.933 83 A HA 0.145 4.468 4.320 0.004 0.000 0.218 83 A C 2.399 179.993 177.584 0.016 0.000 1.175 83 A CA 1.862 53.905 52.037 0.011 0.000 0.628 83 A CB -1.309 17.696 19.000 0.009 0.000 0.814 83 A HN 0.740 nan 8.150 nan 0.000 0.444 84 G N -0.580 108.230 108.800 0.017 0.000 2.408 84 G HA2 -0.199 3.764 3.960 0.004 0.000 0.217 84 G HA3 -0.199 3.764 3.960 0.004 0.000 0.217 84 G C 1.753 176.670 174.900 0.028 0.000 1.150 84 G CA 0.786 45.897 45.100 0.017 0.000 0.776 84 G HN 0.565 nan 8.290 nan 0.000 0.542 85 R N -0.057 120.467 120.500 0.040 0.000 2.092 85 R HA 0.052 4.395 4.340 0.004 0.000 0.231 85 R C 2.777 179.149 176.300 0.121 0.000 1.119 85 R CA 0.835 56.983 56.100 0.081 0.000 0.970 85 R CB -0.227 30.117 30.300 0.073 0.000 0.864 85 R HN 0.280 nan 8.270 nan 0.000 0.440 86 R N 0.383 120.922 120.500 0.065 0.000 2.066 86 R HA -0.137 4.206 4.340 0.004 0.000 0.232 86 R C 2.209 178.549 176.300 0.067 0.000 1.131 86 R CA 1.343 57.477 56.100 0.056 0.000 0.955 86 R CB -0.204 30.108 30.300 0.020 0.000 0.851 86 R HN 0.094 nan 8.270 nan 0.000 0.432 87 E N 1.296 121.521 120.200 0.042 0.000 2.085 87 E HA -0.195 4.158 4.350 0.004 0.000 0.194 87 E C 1.789 178.403 176.600 0.023 0.000 0.994 87 E CA 0.949 57.366 56.400 0.027 0.000 0.801 87 E CB -0.272 29.437 29.700 0.016 0.000 0.743 87 E HN 0.112 nan 8.360 nan 0.000 0.453 88 L N 0.666 121.903 121.223 0.023 0.000 1.989 88 L HA -0.217 4.126 4.340 0.004 0.000 0.211 88 L C 2.216 179.052 176.870 -0.056 0.000 1.071 88 L CA 2.164 56.990 54.840 -0.024 0.000 0.749 88 L CB -0.988 41.051 42.059 -0.034 0.000 0.890 88 L HN 0.337 nan 8.230 nan 0.000 0.431 89 H N -1.436 117.621 119.070 -0.022 0.000 2.353 89 H HA -0.117 4.441 4.556 0.004 0.000 0.300 89 H C 2.435 177.750 175.328 -0.021 0.000 1.090 89 H CA 1.592 57.627 56.048 -0.022 0.000 1.327 89 H CB -0.077 29.674 29.762 -0.019 0.000 1.383 89 H HN 0.490 nan 8.280 nan 0.000 0.508 90 S N 0.409 116.164 115.700 0.091 0.000 2.359 90 S HA -0.112 4.361 4.470 0.004 0.000 0.224 90 S C 2.348 176.955 174.600 0.011 0.000 1.035 90 S CA 0.893 59.118 58.200 0.042 0.000 1.018 90 S CB -0.307 62.911 63.200 0.031 0.000 0.876 90 S HN 0.255 nan 8.310 nan 0.000 0.448 91 L N 0.524 121.745 121.223 -0.004 0.000 2.056 91 L HA -0.033 4.309 4.340 0.004 0.000 0.207 91 L C 2.483 179.329 176.870 -0.041 0.000 1.078 91 L CA 0.852 55.679 54.840 -0.022 0.000 0.749 91 L CB -0.469 41.574 42.059 -0.027 0.000 0.901 91 L HN 0.340 nan 8.230 nan 0.000 0.433 92 L N -0.140 121.043 121.223 -0.067 0.000 2.141 92 L HA -0.084 4.259 4.340 0.004 0.000 0.209 92 L C 1.742 178.569 176.870 -0.071 0.000 1.094 92 L CA 1.707 56.488 54.840 -0.098 0.000 0.763 92 L CB -0.554 41.395 42.059 -0.183 0.000 0.908 92 L HN 0.340 nan 8.230 nan 0.000 0.437 93 T N -1.574 112.958 114.554 -0.036 0.000 3.379 93 T HA 0.744 5.097 4.350 0.004 0.000 0.274 93 T C -0.016 174.676 174.700 -0.012 0.000 1.555 93 T CA -0.050 62.041 62.100 -0.015 0.000 1.297 93 T CB -0.213 68.667 68.868 0.021 0.000 1.132 93 T HN 0.323 nan 8.240 nan 0.000 0.722 94 A N 1.225 124.031 122.820 -0.023 0.000 2.414 94 A HA 0.942 5.265 4.320 0.004 0.000 0.306 94 A C 0.396 177.966 177.584 -0.024 0.000 1.054 94 A CA -1.112 50.914 52.037 -0.018 0.000 0.724 94 A CB 1.047 20.037 19.000 -0.017 0.000 1.267 94 A HN 1.027 nan 8.150 nan 0.000 0.418 95 R N 0.977 121.466 120.500 -0.018 0.000 2.641 95 R HA 0.622 4.964 4.340 0.004 0.000 0.269 95 R C -0.018 176.270 176.300 -0.020 0.000 1.074 95 R CA 0.088 56.176 56.100 -0.020 0.000 1.133 95 R CB -0.489 29.803 30.300 -0.013 0.000 1.029 95 R HN 0.749 nan 8.270 nan 0.000 0.488 96 L N 0.133 121.343 121.223 -0.022 0.000 2.642 96 L HA 0.905 5.248 4.340 0.004 0.000 0.229 96 L C 1.175 178.039 176.870 -0.010 0.000 1.179 96 L CA -0.463 54.366 54.840 -0.018 0.000 0.834 96 L CB 0.755 42.800 42.059 -0.022 0.000 1.515 96 L HN 1.065 nan 8.230 nan 0.000 0.512 97 R N -0.271 120.227 120.500 -0.005 0.000 2.664 97 R HA 0.401 4.743 4.340 0.004 0.000 0.266 97 R C -2.623 173.678 176.300 0.002 0.000 1.046 97 R CA -0.898 55.201 56.100 -0.001 0.000 0.885 97 R CB -0.584 29.715 30.300 -0.001 0.000 1.254 97 R HN 0.462 nan 8.270 nan 0.000 0.465 98 P HA 0.061 nan 4.420 nan 0.000 0.229 98 P C 0.755 178.055 177.300 0.001 0.000 1.160 98 P CA 1.117 64.219 63.100 0.003 0.000 0.777 98 P CB 0.145 31.845 31.700 0.001 0.000 0.814 99 G N -0.256 108.545 108.800 0.001 0.000 2.370 99 G HA2 0.339 4.301 3.960 0.004 0.000 0.272 99 G HA3 0.339 4.301 3.960 0.004 0.000 0.272 99 G C 0.017 174.918 174.900 0.002 0.000 1.208 99 G CA 0.012 45.112 45.100 0.001 0.000 0.856 99 G HN 0.111 nan 8.290 nan 0.000 0.500 100 S N 0.651 116.353 115.700 0.002 0.000 3.829 100 S HA -0.140 4.332 4.470 0.004 0.000 0.293 100 S C -0.183 174.419 174.600 0.004 0.000 1.164 100 S CA 0.816 59.018 58.200 0.003 0.000 0.800 100 S CB -1.617 61.584 63.200 0.003 0.000 0.899 100 S HN 1.450 nan 8.310 nan 0.000 0.595 101 D N -0.520 119.881 120.400 0.002 0.000 3.937 101 D HA 0.194 4.836 4.640 0.004 0.000 0.250 101 D C 0.429 176.726 176.300 -0.005 0.000 1.434 101 D CA -0.658 53.342 54.000 -0.000 0.000 0.834 101 D CB -0.577 40.225 40.800 0.003 0.000 1.395 101 D HN 0.186 nan 8.370 nan 0.000 0.778 102 L N 0.345 121.566 121.223 -0.004 0.000 2.265 102 L HA -0.023 4.319 4.340 0.004 0.000 0.215 102 L C 1.845 178.710 176.870 -0.007 0.000 1.117 102 L CA 1.629 56.467 54.840 -0.003 0.000 0.782 102 L CB -0.405 41.655 42.059 0.001 0.000 0.914 102 L HN 0.336 nan 8.230 nan 0.000 0.441 103 S N -0.591 115.102 115.700 -0.012 0.000 2.400 103 S HA -0.224 4.248 4.470 0.004 0.000 0.232 103 S C 1.884 176.467 174.600 -0.027 0.000 1.025 103 S CA 1.359 59.548 58.200 -0.019 0.000 0.993 103 S CB -0.212 62.974 63.200 -0.024 0.000 0.808 103 S HN 0.512 nan 8.310 nan 0.000 0.478 104 K N 0.492 120.875 120.400 -0.028 0.000 2.057 104 K HA -0.078 4.244 4.320 0.004 0.000 0.207 104 K C 2.075 178.653 176.600 -0.037 0.000 1.049 104 K CA 1.056 57.319 56.287 -0.039 0.000 0.931 104 K CB -0.347 32.132 32.500 -0.036 0.000 0.714 104 K HN 0.208 nan 8.250 nan 0.000 0.440 105 L N 1.085 122.294 121.223 -0.023 0.000 2.027 105 L HA -0.142 4.201 4.340 0.004 0.000 0.206 105 L C 2.043 178.907 176.870 -0.010 0.000 1.074 105 L CA 1.467 56.298 54.840 -0.015 0.000 0.745 105 L CB -0.316 41.742 42.059 -0.001 0.000 0.898 105 L HN -0.105 nan 8.230 nan 0.000 0.433 106 V N -1.115 118.797 119.914 -0.004 0.000 2.343 106 V HA -0.263 3.860 4.120 0.004 0.000 0.247 106 V C 2.484 178.573 176.094 -0.008 0.000 1.051 106 V CA 1.652 63.955 62.300 0.006 0.000 1.036 106 V CB -0.599 31.227 31.823 0.006 0.000 0.654 106 V HN 0.352 nan 8.190 nan 0.000 0.451 107 V N 0.390 120.286 119.914 -0.030 0.000 2.358 107 V HA -0.201 3.921 4.120 0.004 0.000 0.246 107 V C 2.723 178.781 176.094 -0.059 0.000 1.047 107 V CA 1.803 64.074 62.300 -0.048 0.000 1.035 107 V CB -1.214 30.569 31.823 -0.067 0.000 0.658 107 V HN 0.539 nan 8.190 nan 0.000 0.452 108 A N -0.007 122.774 122.820 -0.065 0.000 1.908 108 A HA -0.163 4.159 4.320 0.004 0.000 0.218 108 A C 2.237 179.751 177.584 -0.117 0.000 1.181 108 A CA 1.837 53.823 52.037 -0.086 0.000 0.627 108 A CB -0.542 18.411 19.000 -0.078 0.000 0.818 108 A HN 0.507 nan 8.150 nan 0.000 0.445 109 L N -0.591 120.586 121.223 -0.077 0.000 2.056 109 L HA -0.111 4.231 4.340 0.004 0.000 0.207 109 L C 1.370 178.227 176.870 -0.021 0.000 1.078 109 L CA 0.858 55.656 54.840 -0.070 0.000 0.749 109 L CB -0.450 41.669 42.059 0.101 0.000 0.901 109 L HN 0.293 nan 8.230 nan 0.000 0.433 113 F N 1.656 121.631 119.950 0.041 0.000 2.684 113 F HA 0.284 4.813 4.527 0.003 0.000 0.298 113 F C 1.327 177.154 175.800 0.046 0.000 1.120 113 F CA -0.375 57.648 58.000 0.038 0.000 1.332 113 F CB 0.420 39.437 39.000 0.028 0.000 0.986 113 F HN 0.036 nan 8.300 nan 0.000 0.524 114 L N 0.839 122.162 121.223 0.167 0.000 2.079 114 L HA -0.073 4.270 4.340 0.004 0.000 0.210 114 L C 2.439 179.391 176.870 0.136 0.000 1.081 114 L CA 1.984 56.911 54.840 0.145 0.000 0.752 114 L CB -0.995 41.157 42.059 0.156 0.000 0.896 114 L HN 0.274 nan 8.230 nan 0.000 0.433 115 G N -0.951 107.928 108.800 0.132 0.000 2.471 115 G HA2 -0.059 3.904 3.960 0.004 0.000 0.219 115 G HA3 -0.059 3.904 3.960 0.004 0.000 0.219 115 G C 0.932 175.890 174.900 0.097 0.000 1.125 115 G CA 0.236 45.398 45.100 0.104 0.000 0.775 115 G HN 0.299 nan 8.290 nan 0.000 0.548 119 A N 1.625 124.468 122.820 0.039 0.000 1.903 119 A HA -0.297 4.026 4.320 0.004 0.000 0.219 119 A C 2.034 179.647 177.584 0.049 0.000 1.191 119 A CA 3.248 55.310 52.037 0.042 0.000 0.638 119 A CB -0.929 18.087 19.000 0.027 0.000 0.823 119 A HN 0.774 nan 8.150 nan 0.000 0.451 120 E N -0.411 119.813 120.200 0.040 0.000 2.077 120 E HA -0.246 4.107 4.350 0.004 0.000 0.193 120 E C 1.829 178.473 176.600 0.072 0.000 0.989 120 E CA 1.912 58.337 56.400 0.043 0.000 0.800 120 E CB -0.703 29.008 29.700 0.019 0.000 0.746 120 E HN 0.757 nan 8.360 nan 0.000 0.452 121 E N 0.247 120.489 120.200 0.070 0.000 2.110 121 E HA -0.125 4.227 4.350 0.004 0.000 0.193 121 E C 2.216 178.894 176.600 0.130 0.000 0.988 121 E CA 1.404 57.867 56.400 0.105 0.000 0.804 121 E CB -0.149 29.597 29.700 0.077 0.000 0.745 121 E HN 0.568 nan 8.360 nan 0.000 0.458 122 R N -0.039 120.524 120.500 0.104 0.000 2.080 122 R HA -0.082 4.260 4.340 0.004 0.000 0.236 122 R C 2.453 178.820 176.300 0.112 0.000 1.137 122 R CA 1.421 57.587 56.100 0.110 0.000 0.943 122 R CB -0.625 29.746 30.300 0.118 0.000 0.846 122 R HN 0.227 nan 8.270 nan 0.000 0.431 123 A N 0.706 123.592 122.820 0.111 0.000 1.883 123 A HA -0.279 4.044 4.320 0.004 0.000 0.217 123 A C 2.006 179.650 177.584 0.098 0.000 1.186 123 A CA 2.052 54.150 52.037 0.101 0.000 0.624 123 A CB -0.853 18.198 19.000 0.084 0.000 0.822 123 A HN 0.478 nan 8.150 nan 0.000 0.444 124 H N -0.537 118.550 119.070 0.028 0.000 2.352 124 H HA -0.118 4.441 4.556 0.004 0.000 0.299 124 H C 2.166 177.502 175.328 0.013 0.000 1.097 124 H CA 2.101 58.160 56.048 0.018 0.000 1.311 124 H CB -0.037 29.735 29.762 0.016 0.000 1.377 124 H HN 0.407 nan 8.280 nan 0.000 0.504 125 Q N -0.136 119.629 119.800 -0.059 0.000 2.124 125 Q HA -0.102 4.240 4.340 0.004 0.000 0.202 125 Q C 2.370 178.294 176.000 -0.126 0.000 0.977 125 Q CA 1.024 56.760 55.803 -0.112 0.000 0.850 125 Q CB -0.017 28.713 28.738 -0.012 0.000 0.901 125 Q HN 0.539 nan 8.270 nan 0.000 0.429 126 I N 1.393 121.915 120.570 -0.080 0.000 2.315 126 I HA -0.200 3.972 4.170 0.004 0.000 0.248 126 I C 1.632 177.699 176.117 -0.083 0.000 1.117 126 I CA 1.062 62.306 61.300 -0.094 0.000 1.404 126 I CB -1.231 36.742 38.000 -0.045 0.000 1.071 126 I HN 0.116 nan 8.210 nan 0.000 0.419 127 D N 1.141 121.492 120.400 -0.082 0.000 2.123 127 D HA -0.163 4.480 4.640 0.004 0.000 0.196 127 D C 2.459 178.685 176.300 -0.124 0.000 0.992 127 D CA 1.100 55.051 54.000 -0.082 0.000 0.833 127 D CB -0.301 40.465 40.800 -0.057 0.000 0.954 127 D HN 0.284 nan 8.370 nan 0.000 0.455 128 L N 0.245 121.337 121.223 -0.217 0.000 2.046 128 L HA -0.144 4.198 4.340 0.004 0.000 0.208 128 L C 2.570 179.373 176.870 -0.111 0.000 1.077 128 L CA 0.651 55.379 54.840 -0.187 0.000 0.747 128 L CB -0.368 41.540 42.059 -0.252 0.000 0.896 128 L HN 0.059 nan 8.230 nan 0.000 0.432 129 L N -0.520 120.641 121.223 -0.103 0.000 2.046 129 L HA -0.224 4.119 4.340 0.004 0.000 0.208 129 L C 2.493 179.332 176.870 -0.051 0.000 1.077 129 L CA 1.283 56.079 54.840 -0.073 0.000 0.747 129 L CB -0.428 41.585 42.059 -0.078 0.000 0.896 129 L HN 0.224 nan 8.230 nan 0.000 0.432 130 I N -0.074 120.469 120.570 -0.046 0.000 2.179 130 I HA -0.310 3.862 4.170 0.004 0.000 0.242 130 I C 2.675 178.773 176.117 -0.030 0.000 1.088 130 I CA 1.477 62.761 61.300 -0.027 0.000 1.357 130 I CB -0.311 37.677 38.000 -0.020 0.000 1.051 130 I HN 0.347 nan 8.210 nan 0.000 0.409 131 E N 1.149 121.326 120.200 -0.039 0.000 2.085 131 E HA -0.219 4.134 4.350 0.004 0.000 0.194 131 E C 2.261 178.840 176.600 -0.035 0.000 0.994 131 E CA 1.527 57.906 56.400 -0.035 0.000 0.801 131 E CB -0.247 29.429 29.700 -0.040 0.000 0.743 131 E HN 0.515 nan 8.360 nan 0.000 0.453 132 G N 0.412 109.187 108.800 -0.042 0.000 2.418 132 G HA2 -0.221 3.741 3.960 0.004 0.000 0.217 132 G HA3 -0.221 3.741 3.960 0.004 0.000 0.217 132 G C 1.657 176.532 174.900 -0.041 0.000 1.158 132 G CA 0.946 46.021 45.100 -0.041 0.000 0.771 132 G HN 0.242 nan 8.290 nan 0.000 0.545 133 V N 1.229 121.120 119.914 -0.039 0.000 2.343 133 V HA -0.150 3.972 4.120 0.004 0.000 0.247 133 V C 2.572 178.643 176.094 -0.038 0.000 1.051 133 V CA 2.048 64.324 62.300 -0.040 0.000 1.036 133 V CB -0.417 31.388 31.823 -0.030 0.000 0.654 133 V HN 0.256 nan 8.190 nan 0.000 0.451 134 D N -0.100 120.281 120.400 -0.031 0.000 2.116 134 D HA -0.183 4.460 4.640 0.004 0.000 0.193 134 D C 2.440 178.721 176.300 -0.031 0.000 0.998 134 D CA 1.988 55.972 54.000 -0.028 0.000 0.836 134 D CB -0.258 40.530 40.800 -0.021 0.000 0.951 134 D HN 0.424 nan 8.370 nan 0.000 0.449 135 S N 0.064 115.744 115.700 -0.032 0.000 2.368 135 S HA -0.205 4.268 4.470 0.004 0.000 0.225 135 S C 1.859 176.432 174.600 -0.044 0.000 1.030 135 S CA 1.655 59.834 58.200 -0.034 0.000 0.999 135 S CB -0.080 63.100 63.200 -0.032 0.000 0.844 135 S HN 0.265 nan 8.310 nan 0.000 0.459 136 E N 0.182 120.352 120.200 -0.051 0.000 2.051 136 E HA -0.109 4.244 4.350 0.004 0.000 0.192 136 E C 2.142 178.701 176.600 -0.068 0.000 0.991 136 E CA 1.199 57.561 56.400 -0.063 0.000 0.799 136 E CB -0.237 29.425 29.700 -0.064 0.000 0.748 136 E HN 0.538 nan 8.360 nan 0.000 0.449 137 L N 0.399 121.585 121.223 -0.061 0.000 2.042 137 L HA -0.227 4.115 4.340 0.004 0.000 0.210 137 L C 2.602 179.441 176.870 -0.051 0.000 1.076 137 L CA 1.316 56.120 54.840 -0.060 0.000 0.749 137 L CB -0.410 41.618 42.059 -0.051 0.000 0.893 137 L HN 0.238 nan 8.230 nan 0.000 0.432 138 A N -0.211 122.584 122.820 -0.042 0.000 1.930 138 A HA -0.177 4.146 4.320 0.004 0.000 0.217 138 A C 2.369 179.931 177.584 -0.037 0.000 1.175 138 A CA 1.321 53.339 52.037 -0.032 0.000 0.627 138 A CB -0.397 18.589 19.000 -0.024 0.000 0.815 138 A HN 0.330 nan 8.150 nan 0.000 0.443 139 R N -0.483 119.984 120.500 -0.055 0.000 2.066 139 R HA 0.004 4.347 4.340 0.004 0.000 0.232 139 R C 2.023 178.268 176.300 -0.091 0.000 1.131 139 R CA 1.392 57.445 56.100 -0.079 0.000 0.955 139 R CB -0.533 29.704 30.300 -0.105 0.000 0.851 139 R HN 0.484 nan 8.270 nan 0.000 0.432 140 L N 0.271 121.441 121.223 -0.089 0.000 2.093 140 L HA -0.108 4.235 4.340 0.004 0.000 0.208 140 L C 2.687 179.526 176.870 -0.052 0.000 1.085 140 L CA 1.029 55.817 54.840 -0.086 0.000 0.755 140 L CB -0.603 41.400 42.059 -0.093 0.000 0.904 140 L HN 0.243 nan 8.230 nan 0.000 0.435 141 A N -0.062 122.734 122.820 -0.040 0.000 1.902 141 A HA -0.268 4.054 4.320 0.004 0.000 0.217 141 A C 2.021 179.606 177.584 0.002 0.000 1.181 141 A CA 1.967 53.993 52.037 -0.018 0.000 0.623 141 A CB -0.546 18.444 19.000 -0.018 0.000 0.818 141 A HN 0.402 nan 8.150 nan 0.000 0.443 142 D N -0.283 120.120 120.400 0.004 0.000 2.092 142 D HA -0.159 4.483 4.640 0.004 0.000 0.193 142 D C 1.783 178.126 176.300 0.072 0.000 0.994 142 D CA 1.447 55.472 54.000 0.042 0.000 0.828 142 D CB -0.315 40.514 40.800 0.049 0.000 0.963 142 D HN 0.225 nan 8.370 nan 0.000 0.450 143 L N 0.435 121.676 121.223 0.029 0.000 2.083 143 L HA -0.066 4.277 4.340 0.004 0.000 0.209 143 L C 2.414 179.326 176.870 0.071 0.000 1.083 143 L CA 1.464 56.332 54.840 0.047 0.000 0.752 143 L CB -0.684 41.328 42.059 -0.079 0.000 0.899 143 L HN -0.066 nan 8.230 nan 0.000 0.433 144 R N 0.381 120.905 120.500 0.041 0.000 2.073 144 R HA 0.129 4.471 4.340 0.004 0.000 0.234 144 R C 0.971 177.301 176.300 0.051 0.000 1.134 144 R CA 0.989 57.117 56.100 0.047 0.000 0.952 144 R CB -0.870 29.443 30.300 0.022 0.000 0.850 144 R HN 0.498 nan 8.270 nan 0.000 0.433 149 E N -1.273 118.940 120.200 0.020 0.000 3.439 149 E HA 0.147 4.499 4.350 0.004 0.000 0.149 149 E C 0.743 177.360 176.600 0.028 0.000 1.846 149 E CA 1.343 57.756 56.400 0.022 0.000 0.770 149 E CB -1.708 28.005 29.700 0.021 0.000 1.082 149 E HN 2.378 nan 8.360 nan 0.000 0.357 150 G N 0.549 109.365 108.800 0.027 0.000 2.509 150 G HA2 0.787 4.749 3.960 0.004 0.000 0.269 150 G HA3 0.787 4.749 3.960 0.004 0.000 0.269 150 G C 1.228 176.147 174.900 0.032 0.000 1.416 150 G CA 0.607 45.726 45.100 0.033 0.000 1.052 150 G HN 1.972 nan 8.290 nan 0.000 0.542 151 G N -1.532 107.289 108.800 0.035 0.000 2.424 151 G HA2 -0.127 3.835 3.960 0.004 0.000 0.207 151 G HA3 -0.127 3.835 3.960 0.004 0.000 0.207 151 G C 0.933 175.855 174.900 0.037 0.000 1.061 151 G CA 0.970 46.089 45.100 0.031 0.000 0.657 151 G HN 1.952 nan 8.290 nan 0.000 0.508 152 S N 1.279 117.005 115.700 0.044 0.000 2.585 152 S HA 0.683 5.155 4.470 0.004 0.000 0.273 152 S C 1.721 176.362 174.600 0.068 0.000 1.339 152 S CA 0.631 58.861 58.200 0.049 0.000 1.028 152 S CB 1.702 64.933 63.200 0.052 0.000 0.906 152 S HN 1.826 nan 8.310 nan 0.000 0.528 153 A N 1.855 124.713 122.820 0.062 0.000 1.940 153 A HA -0.047 4.276 4.320 0.004 0.000 0.219 153 A C 2.006 179.678 177.584 0.146 0.000 1.176 153 A CA 1.554 53.641 52.037 0.084 0.000 0.631 153 A CB -0.961 18.064 19.000 0.040 0.000 0.814 153 A HN 0.944 nan 8.150 nan 0.000 0.446 154 L N -0.232 121.071 121.223 0.134 0.000 2.017 154 L HA -0.054 4.288 4.340 0.004 0.000 0.208 154 L C 2.685 179.688 176.870 0.221 0.000 1.073 154 L CA 2.248 57.211 54.840 0.205 0.000 0.745 154 L CB -0.903 41.266 42.059 0.184 0.000 0.894 154 L HN 0.338 nan 8.230 nan 0.000 0.432 155 A N -0.485 122.425 122.820 0.150 0.000 1.902 155 A HA -0.129 4.194 4.320 0.004 0.000 0.217 155 A C 2.455 180.109 177.584 0.117 0.000 1.181 155 A CA 1.971 54.078 52.037 0.117 0.000 0.623 155 A CB -1.215 17.834 19.000 0.081 0.000 0.818 155 A HN 0.592 nan 8.150 nan 0.000 0.443 156 A N -1.178 121.722 122.820 0.133 0.000 1.877 156 A HA -0.198 4.124 4.320 0.004 0.000 0.216 156 A C 2.151 179.846 177.584 0.185 0.000 1.186 156 A CA 1.433 53.548 52.037 0.130 0.000 0.620 156 A CB -0.982 18.089 19.000 0.119 0.000 0.822 156 A HN 0.874 nan 8.150 nan 0.000 0.443 157 W N 0.682 122.022 121.300 0.067 0.000 2.355 157 W HA -0.164 4.498 4.660 0.004 0.000 0.309 157 W C 1.660 178.235 176.519 0.093 0.000 1.206 157 W CA 1.705 59.108 57.345 0.097 0.000 1.284 157 W CB -0.340 29.166 29.460 0.077 0.000 1.145 157 W HN 0.308 nan 8.180 nan 0.000 0.502 158 L N 0.624 121.890 121.223 0.071 0.000 2.083 158 L HA -0.251 4.092 4.340 0.004 0.000 0.209 158 L C 2.258 179.054 176.870 -0.124 0.000 1.083 158 L CA 1.636 56.436 54.840 -0.066 0.000 0.752 158 L CB -0.985 41.100 42.059 0.044 0.000 0.899 158 L HN -0.155 nan 8.230 nan 0.000 0.433 159 D N -1.224 119.148 120.400 -0.046 0.000 2.117 159 D HA -0.217 4.426 4.640 0.004 0.000 0.197 159 D C 1.976 178.228 176.300 -0.080 0.000 0.987 159 D CA 1.345 55.318 54.000 -0.044 0.000 0.829 159 D CB -0.174 40.629 40.800 0.004 0.000 0.961 159 D HN 0.397 nan 8.370 nan 0.000 0.460 160 H N 0.725 119.671 119.070 -0.206 0.000 2.326 160 H HA -0.048 4.511 4.556 0.004 0.000 0.301 160 H C 0.493 175.594 175.328 -0.378 0.000 1.081 160 H CA 1.467 57.354 56.048 -0.268 0.000 1.334 160 H CB -0.275 29.319 29.762 -0.280 0.000 1.385 160 H HN -0.045 nan 8.280 nan 0.000 0.504 164 L N 0.721 121.778 121.223 -0.277 0.000 2.093 164 L HA -0.076 4.266 4.340 0.004 0.000 0.208 164 L C 2.444 179.209 176.870 -0.175 0.000 1.085 164 L CA 1.501 56.194 54.840 -0.245 0.000 0.755 164 L CB -0.562 41.282 42.059 -0.358 0.000 0.904 164 L HN 0.444 nan 8.230 nan 0.000 0.435 165 L N -0.524 120.591 121.223 -0.180 0.000 2.046 165 L HA -0.189 4.153 4.340 0.004 0.000 0.208 165 L C 2.775 179.599 176.870 -0.077 0.000 1.077 165 L CA 1.059 55.825 54.840 -0.122 0.000 0.747 165 L CB -0.492 41.493 42.059 -0.123 0.000 0.896 165 L HN 0.273 nan 8.230 nan 0.000 0.432 166 E N -0.513 119.642 120.200 -0.075 0.000 2.077 166 E HA -0.226 4.127 4.350 0.004 0.000 0.193 166 E C 2.351 178.943 176.600 -0.014 0.000 0.989 166 E CA 1.540 57.916 56.400 -0.040 0.000 0.800 166 E CB -0.221 29.454 29.700 -0.042 0.000 0.746 166 E HN 0.343 nan 8.360 nan 0.000 0.452 167 S N 0.614 116.300 115.700 -0.024 0.000 2.368 167 S HA -0.192 4.280 4.470 0.004 0.000 0.225 167 S C 2.078 176.710 174.600 0.053 0.000 1.030 167 S CA 1.528 59.734 58.200 0.010 0.000 0.999 167 S CB -0.014 63.174 63.200 -0.021 0.000 0.844 167 S HN 0.179 nan 8.310 nan 0.000 0.459 168 R N 0.017 120.521 120.500 0.007 0.000 2.081 168 R HA -0.042 4.301 4.340 0.004 0.000 0.235 168 R C 2.290 178.658 176.300 0.113 0.000 1.131 168 R CA 1.594 57.715 56.100 0.036 0.000 0.960 168 R CB -0.608 29.665 30.300 -0.044 0.000 0.856 168 R HN 0.451 nan 8.270 nan 0.000 0.436 169 L N 0.612 121.868 121.223 0.055 0.000 2.012 169 L HA -0.074 4.269 4.340 0.004 0.000 0.210 169 L C 2.249 179.165 176.870 0.078 0.000 1.073 169 L CA 2.266 57.136 54.840 0.051 0.000 0.748 169 L CB -0.858 41.209 42.059 0.013 0.000 0.891 169 L HN 0.301 nan 8.230 nan 0.000 0.431 170 A N -1.506 121.364 122.820 0.083 0.000 1.902 170 A HA -0.280 4.042 4.320 0.004 0.000 0.217 170 A C 2.170 179.827 177.584 0.122 0.000 1.181 170 A CA 1.666 53.751 52.037 0.080 0.000 0.623 170 A CB -1.485 17.555 19.000 0.067 0.000 0.818 170 A HN 0.733 nan 8.150 nan 0.000 0.443 171 W N 0.574 121.879 121.300 0.007 0.000 2.355 171 W HA -0.151 4.511 4.660 0.004 0.000 0.309 171 W C 1.791 178.349 176.519 0.066 0.000 1.206 171 W CA 1.944 59.309 57.345 0.034 0.000 1.284 171 W CB -0.253 29.218 29.460 0.019 0.000 1.145 171 W HN 0.258 nan 8.180 nan 0.000 0.502 172 L N 0.271 121.661 121.223 0.280 0.000 2.083 172 L HA -0.207 4.136 4.340 0.004 0.000 0.209 172 L C 2.370 179.240 176.870 0.001 0.000 1.083 172 L CA 1.733 56.636 54.840 0.106 0.000 0.752 172 L CB -0.852 41.279 42.059 0.120 0.000 0.899 172 L HN 0.029 nan 8.230 nan 0.000 0.433 173 E N -0.318 119.888 120.200 0.009 0.000 2.106 173 E HA -0.248 4.105 4.350 0.004 0.000 0.192 173 E C 1.714 178.288 176.600 -0.045 0.000 0.984 173 E CA 1.193 57.588 56.400 -0.009 0.000 0.806 173 E CB -0.071 29.628 29.700 -0.001 0.000 0.750 173 E HN 0.401 nan 8.360 nan 0.000 0.458 174 D N 0.457 120.801 120.400 -0.093 0.000 2.084 174 D HA -0.196 4.446 4.640 0.004 0.000 0.194 174 D C 1.728 177.910 176.300 -0.198 0.000 0.990 174 D CA 0.902 54.809 54.000 -0.154 0.000 0.826 174 D CB -0.256 40.425 40.800 -0.199 0.000 0.971 174 D HN 0.054 nan 8.370 nan 0.000 0.453 175 F N 1.247 120.908 119.950 -0.481 0.000 2.065 175 F HA -0.202 4.329 4.527 0.005 0.000 0.298 175 F C 2.512 178.165 175.800 -0.245 0.000 1.112 175 F CA 1.902 59.620 58.000 -0.471 0.000 1.212 175 F CB -0.421 38.172 39.000 -0.677 0.000 0.975 175 F HN -0.088 nan 8.300 nan 0.000 0.476 176 R N 0.854 121.438 120.500 0.141 0.000 2.105 176 R HA -0.096 4.246 4.340 0.004 0.000 0.239 176 R C 2.084 178.386 176.300 0.004 0.000 1.135 176 R CA 1.632 57.789 56.100 0.095 0.000 0.967 176 R CB -1.161 29.170 30.300 0.052 0.000 0.861 176 R HN 0.310 nan 8.270 nan 0.000 0.442 177 A N 0.224 123.021 122.820 -0.038 0.000 2.066 177 A HA -0.048 4.274 4.320 0.004 0.000 0.218 177 A C 1.879 179.411 177.584 -0.087 0.000 1.157 177 A CA 1.080 53.083 52.037 -0.055 0.000 0.670 177 A CB -0.310 18.656 19.000 -0.057 0.000 0.804 177 A HN 0.344 nan 8.150 nan 0.000 0.453 178 R N -0.796 119.618 120.500 -0.144 0.000 2.240 178 R HA 0.239 4.582 4.340 0.004 0.000 0.203 178 R C 0.213 176.413 176.300 -0.167 0.000 1.011 178 R CA -0.072 55.917 56.100 -0.185 0.000 1.007 178 R CB -0.225 29.900 30.300 -0.291 0.000 0.911 178 R HN 0.413 nan 8.270 nan 0.000 0.468 179 L N 0.000 121.146 121.223 -0.128 0.000 2.949 179 L HA 0.000 4.343 4.340 0.004 0.000 0.249 179 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 179 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502