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 3okx_1_B DATA FIRST_RESID 3 DATA SEQUENCE ATDDIRAGEL ASDWSGSPDA GVVFIGRIHT PWNRLKECPR HGRADGPVCR DATA SEQUENCE IEVFETWLPA LAGIDDGTLL EVFYWLHRSR RDLLLQCPRN DGDARGTFSI DATA SEQUENCE RSPLRPNPIG TSIARVDRRD GANLFIRGLD CLDGTPLVDL KPDRAEFXP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.582 177.584 -0.003 0.000 1.274 3 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 3 A CB 0.000 19.000 19.000 0.000 0.000 0.831 4 T N 0.276 114.827 114.554 -0.004 0.000 3.118 4 T HA -0.085 4.262 4.350 -0.006 0.000 0.269 4 T C 0.938 175.633 174.700 -0.008 0.000 1.166 4 T CA 2.042 64.137 62.100 -0.008 0.000 1.073 4 T CB -0.626 68.236 68.868 -0.010 0.000 0.884 4 T HN 0.558 nan 8.240 nan 0.000 0.550 5 D N 0.941 121.339 120.400 -0.004 0.000 2.194 5 D HA 0.019 4.655 4.640 -0.006 0.000 0.204 5 D C 0.463 176.760 176.300 -0.005 0.000 0.964 5 D CA 0.417 54.416 54.000 -0.002 0.000 0.846 5 D CB -0.288 40.513 40.800 0.002 0.000 0.962 5 D HN 0.469 nan 8.370 nan 0.000 0.490 6 D N 0.688 121.084 120.400 -0.007 0.000 2.478 6 D HA 0.075 4.712 4.640 -0.006 0.000 0.234 6 D C 0.813 177.105 176.300 -0.013 0.000 1.154 6 D CA 0.322 54.317 54.000 -0.009 0.000 0.874 6 D CB 0.724 41.519 40.800 -0.009 0.000 1.198 6 D HN 0.237 nan 8.370 nan 0.000 0.455 7 I N -2.273 118.289 120.570 -0.014 0.000 2.910 7 I HA 0.552 4.718 4.170 -0.006 0.000 0.310 7 I C 0.031 176.137 176.117 -0.018 0.000 1.043 7 I CA -1.328 59.961 61.300 -0.018 0.000 1.053 7 I CB 1.776 39.765 38.000 -0.020 0.000 1.242 7 I HN -0.022 nan 8.210 nan 0.000 0.452 8 R N 1.902 122.389 120.500 -0.022 0.000 2.615 8 R HA 0.535 4.871 4.340 -0.006 0.000 0.270 8 R C 0.047 176.335 176.300 -0.019 0.000 1.081 8 R CA -0.414 55.673 56.100 -0.021 0.000 1.154 8 R CB 0.750 31.036 30.300 -0.024 0.000 1.063 8 R HN 0.839 nan 8.270 nan 0.000 0.519 9 A N 1.048 123.858 122.820 -0.017 0.000 2.567 9 A HA 0.311 4.628 4.320 -0.006 0.000 0.240 9 A C 1.332 178.905 177.584 -0.018 0.000 1.053 9 A CA 0.933 52.961 52.037 -0.016 0.000 0.755 9 A CB -0.655 18.337 19.000 -0.013 0.000 0.978 9 A HN 0.928 nan 8.150 nan 0.000 0.507 10 G N 1.650 110.440 108.800 -0.018 0.000 2.241 10 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.244 10 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.244 10 G C 0.156 175.041 174.900 -0.025 0.000 0.998 10 G CA 0.509 45.597 45.100 -0.020 0.000 0.621 10 G HN 0.867 nan 8.290 nan 0.000 0.519 11 E N -0.497 119.687 120.200 -0.027 0.000 2.342 11 E HA 0.659 5.005 4.350 -0.006 0.000 0.257 11 E C -0.593 175.988 176.600 -0.031 0.000 1.150 11 E CA -0.477 55.903 56.400 -0.034 0.000 0.926 11 E CB 1.653 31.332 29.700 -0.035 0.000 1.074 11 E HN 0.361 nan 8.360 nan 0.000 0.449 12 L N 0.509 121.709 121.223 -0.039 0.000 2.505 12 L HA 0.554 4.890 4.340 -0.006 0.000 0.266 12 L C -1.705 175.143 176.870 -0.037 0.000 0.954 12 L CA -0.315 54.505 54.840 -0.034 0.000 0.852 12 L CB 1.768 43.805 42.059 -0.036 0.000 1.282 12 L HN 0.568 nan 8.230 nan 0.000 0.403 13 A N 2.756 125.564 122.820 -0.020 0.000 2.337 13 A HA 0.812 5.128 4.320 -0.006 0.000 0.329 13 A C -0.291 177.298 177.584 0.008 0.000 1.146 13 A CA -0.046 51.985 52.037 -0.011 0.000 0.800 13 A CB 1.179 20.178 19.000 -0.001 0.000 1.220 13 A HN 0.958 nan 8.150 nan 0.000 0.472 14 S N 0.737 116.452 115.700 0.025 0.000 2.586 14 S HA 0.328 4.794 4.470 -0.006 0.000 0.274 14 S C -0.349 174.311 174.600 0.101 0.000 1.281 14 S CA -0.425 57.815 58.200 0.067 0.000 1.035 14 S CB 1.029 64.282 63.200 0.088 0.000 0.962 14 S HN 0.542 nan 8.310 nan 0.000 0.512 15 D N 0.452 120.918 120.400 0.109 0.000 2.339 15 D HA 0.074 4.711 4.640 -0.006 0.000 0.217 15 D C 0.049 176.428 176.300 0.130 0.000 1.050 15 D CA -0.139 53.917 54.000 0.092 0.000 0.856 15 D CB -0.123 40.709 40.800 0.054 0.000 0.922 15 D HN 0.745 nan 8.370 nan 0.000 0.518 16 W N 2.687 123.991 121.300 0.006 0.000 2.314 16 W HA -0.018 4.640 4.660 -0.002 0.000 0.339 16 W C 0.540 177.069 176.519 0.017 0.000 1.293 16 W CA 0.524 57.877 57.345 0.013 0.000 1.288 16 W CB 0.539 30.010 29.460 0.018 0.000 1.186 16 W HN -0.161 nan 8.180 nan 0.000 0.566 17 S N 4.286 119.510 115.700 -0.792 0.000 2.598 17 S HA 0.442 4.908 4.470 -0.006 0.000 0.209 17 S C -0.123 173.871 174.600 -1.009 0.000 1.029 17 S CA -0.458 57.323 58.200 -0.699 0.000 1.172 17 S CB -0.202 62.811 63.200 -0.310 0.000 1.427 17 S HN 0.737 nan 8.310 nan 0.000 0.418 18 G N 1.442 109.029 108.800 -2.022 0.000 2.535 18 G HA2 0.639 4.595 3.960 -0.006 0.000 0.303 18 G HA3 0.639 4.595 3.960 -0.006 0.000 0.303 18 G C -0.066 174.529 174.900 -0.508 0.000 1.237 18 G CA -0.326 44.100 45.100 -1.124 0.000 0.986 18 G HN 0.833 nan 8.290 nan 0.000 0.494 19 S N 0.040 115.668 115.700 -0.120 0.000 2.713 19 S HA 0.722 5.189 4.470 -0.006 0.000 0.283 19 S C -2.215 172.488 174.600 0.170 0.000 1.161 19 S CA -0.924 57.289 58.200 0.022 0.000 0.999 19 S CB 1.568 64.769 63.200 0.000 0.000 1.039 19 S HN 0.535 nan 8.310 nan 0.000 0.548 20 P HA 0.388 nan 4.420 nan 0.000 0.274 20 P C -0.430 176.940 177.300 0.117 0.000 1.231 20 P CA -0.349 62.849 63.100 0.163 0.000 0.790 20 P CB 0.558 32.326 31.700 0.113 0.000 0.951 21 D N -0.446 120.021 120.400 0.112 0.000 2.355 21 D HA 0.225 4.861 4.640 -0.006 0.000 0.206 21 D C 0.604 176.930 176.300 0.045 0.000 1.010 21 D CA 0.621 54.668 54.000 0.077 0.000 0.875 21 D CB 0.764 41.610 40.800 0.077 0.000 0.966 21 D HN 0.502 nan 8.370 nan 0.000 0.512 22 A N -0.071 122.772 122.820 0.038 0.000 2.593 22 A HA 0.666 4.982 4.320 -0.006 0.000 0.290 22 A C -0.461 177.110 177.584 -0.021 0.000 1.126 22 A CA -0.388 51.652 52.037 0.007 0.000 0.695 22 A CB 1.774 20.777 19.000 0.004 0.000 1.290 22 A HN 0.033 nan 8.150 nan 0.000 0.414 23 G N -0.639 108.127 108.800 -0.056 0.000 2.452 23 G HA2 0.575 4.531 3.960 -0.006 0.000 0.324 23 G HA3 0.575 4.531 3.960 -0.006 0.000 0.324 23 G C -1.278 173.525 174.900 -0.163 0.000 1.214 23 G CA -0.423 44.609 45.100 -0.114 0.000 0.947 23 G HN 0.887 nan 8.290 nan 0.000 0.478 24 V N 1.800 121.546 119.914 -0.281 0.000 2.435 24 V HA 0.403 4.519 4.120 -0.006 0.000 0.290 24 V C -0.043 175.836 176.094 -0.358 0.000 1.030 24 V CA -0.603 61.504 62.300 -0.322 0.000 0.881 24 V CB 1.721 33.233 31.823 -0.519 0.000 0.983 24 V HN 0.523 nan 8.190 nan 0.000 0.445 25 V N 5.243 125.013 119.914 -0.239 0.000 2.394 25 V HA 0.416 4.533 4.120 -0.006 0.000 0.282 25 V C -0.328 175.710 176.094 -0.093 0.000 1.031 25 V CA -0.610 61.566 62.300 -0.207 0.000 0.881 25 V CB 1.274 33.035 31.823 -0.103 0.000 0.982 25 V HN 0.592 nan 8.190 nan 0.000 0.451 26 F N 5.532 125.413 119.950 -0.115 0.000 2.471 26 F HA 0.315 4.841 4.527 -0.001 0.000 0.365 26 F C 1.145 176.890 175.800 -0.092 0.000 1.095 26 F CA -1.088 56.862 58.000 -0.083 0.000 1.174 26 F CB 0.412 39.447 39.000 0.058 0.000 1.105 26 F HN 0.511 nan 8.300 nan 0.000 0.535 27 I N 0.143 120.588 120.570 -0.208 0.000 3.883 27 I HA 0.586 4.753 4.170 -0.006 0.000 0.326 27 I C 0.780 176.556 176.117 -0.568 0.000 1.283 27 I CA 0.155 61.125 61.300 -0.550 0.000 1.161 27 I CB -0.129 37.328 38.000 -0.904 0.000 1.012 27 I HN 0.491 nan 8.210 nan 0.000 0.421 28 G N 1.100 109.338 108.800 -0.936 0.000 2.427 28 G HA2 0.476 4.433 3.960 -0.006 0.000 0.306 28 G HA3 0.476 4.433 3.960 -0.006 0.000 0.306 28 G C -1.862 172.485 174.900 -0.921 0.000 1.280 28 G CA -0.994 43.183 45.100 -1.539 0.000 0.837 28 G HN 0.223 nan 8.290 nan 0.000 0.482 29 R N -0.514 119.628 120.500 -0.597 0.000 2.621 29 R HA 0.674 5.010 4.340 -0.006 0.000 0.284 29 R C -1.279 174.783 176.300 -0.397 0.000 0.998 29 R CA -0.790 55.087 56.100 -0.372 0.000 0.895 29 R CB 1.572 31.763 30.300 -0.181 0.000 1.195 29 R HN 0.447 nan 8.270 nan 0.000 0.450 30 I N 4.436 124.765 120.570 -0.402 0.000 2.339 30 I HA 0.313 4.479 4.170 -0.006 0.000 0.290 30 I C -0.182 175.705 176.117 -0.383 0.000 0.994 30 I CA -0.786 60.323 61.300 -0.318 0.000 1.191 30 I CB 1.353 39.198 38.000 -0.258 0.000 1.343 30 I HN 0.452 nan 8.210 nan 0.000 0.458 31 H N 4.683 123.676 119.070 -0.128 0.000 2.488 31 H HA 0.492 5.045 4.556 -0.006 0.000 0.322 31 H C -0.078 175.166 175.328 -0.140 0.000 1.078 31 H CA -0.284 55.699 56.048 -0.109 0.000 1.260 31 H CB 1.929 31.631 29.762 -0.101 0.000 1.425 31 H HN 0.642 nan 8.280 nan 0.000 0.471 32 T N -0.588 113.925 114.554 -0.067 0.000 2.812 32 T HA 0.250 4.597 4.350 -0.006 0.000 0.294 32 T C -2.355 172.116 174.700 -0.381 0.000 1.159 32 T CA -1.949 59.997 62.100 -0.256 0.000 1.008 32 T CB 2.056 70.821 68.868 -0.171 0.000 1.289 32 T HN 0.114 nan 8.240 nan 0.000 0.514 33 P HA 0.193 nan 4.420 nan 0.000 0.242 33 P C -0.515 176.462 177.300 -0.539 0.000 1.197 33 P CA 0.255 62.916 63.100 -0.731 0.000 0.765 33 P CB 0.126 31.215 31.700 -1.018 0.000 0.936 34 W N 0.589 121.886 121.300 -0.006 0.000 2.329 34 W HA 0.301 4.957 4.660 -0.007 0.000 0.312 34 W C 0.464 176.980 176.519 -0.005 0.000 1.054 34 W CA -0.569 56.769 57.345 -0.010 0.000 1.245 34 W CB 0.403 29.848 29.460 -0.024 0.000 1.255 34 W HN -0.058 nan 8.180 nan 0.000 0.436 35 N N 1.799 120.608 118.700 0.181 0.000 2.282 35 N HA 0.038 4.774 4.740 -0.006 0.000 0.185 35 N C 0.435 176.003 175.510 0.097 0.000 1.099 35 N CA 0.333 53.451 53.050 0.113 0.000 0.878 35 N CB 0.623 39.155 38.487 0.074 0.000 0.993 35 N HN 0.179 nan 8.380 nan 0.000 0.481 36 R N 0.327 120.891 120.500 0.106 0.000 2.686 36 R HA 0.353 4.689 4.340 -0.006 0.000 0.286 36 R C 1.161 177.482 176.300 0.035 0.000 0.969 36 R CA -0.567 55.568 56.100 0.057 0.000 0.898 36 R CB 1.361 31.689 30.300 0.045 0.000 1.183 36 R HN -0.063 nan 8.270 nan 0.000 0.456 37 L N 1.563 122.784 121.223 -0.003 0.000 2.046 37 L HA -0.141 4.196 4.340 -0.006 0.000 0.208 37 L C 1.925 178.753 176.870 -0.069 0.000 1.077 37 L CA 1.668 56.483 54.840 -0.043 0.000 0.747 37 L CB -0.207 41.820 42.059 -0.054 0.000 0.896 37 L HN 0.474 nan 8.230 nan 0.000 0.432 38 K N -0.423 119.949 120.400 -0.047 0.000 2.360 38 K HA -0.133 4.184 4.320 -0.006 0.000 0.201 38 K C 1.764 178.326 176.600 -0.064 0.000 1.046 38 K CA 0.677 56.931 56.287 -0.055 0.000 0.945 38 K CB 0.069 32.551 32.500 -0.031 0.000 0.750 38 K HN 0.274 nan 8.250 nan 0.000 0.464 39 E N 0.060 120.233 120.200 -0.045 0.000 2.318 39 E HA -0.018 4.328 4.350 -0.006 0.000 0.193 39 E C 0.523 176.953 176.600 -0.283 0.000 0.998 39 E CA 0.166 56.542 56.400 -0.039 0.000 0.859 39 E CB 0.015 29.795 29.700 0.133 0.000 0.812 39 E HN 0.202 nan 8.360 nan 0.000 0.492 40 C N 3.052 122.123 119.300 -0.382 0.000 2.676 40 C HA 0.147 4.603 4.460 -0.006 0.000 0.416 40 C C -1.845 172.720 174.990 -0.707 0.000 1.299 40 C CA -1.173 57.376 59.018 -0.782 0.000 2.048 40 C CB -0.250 27.219 27.740 -0.451 0.000 2.713 40 C HN 0.184 nan 8.230 nan 0.000 0.624 41 P HA 0.181 nan 4.420 nan 0.000 0.269 41 P C 0.480 177.551 177.300 -0.381 0.000 1.215 41 P CA -0.031 62.762 63.100 -0.511 0.000 0.780 41 P CB 0.426 31.842 31.700 -0.473 0.000 0.898 42 R N 0.327 120.668 120.500 -0.264 0.000 2.081 42 R HA -0.054 4.283 4.340 -0.006 0.000 0.235 42 R C 0.638 176.607 176.300 -0.552 0.000 1.131 42 R CA 1.279 57.193 56.100 -0.309 0.000 0.960 42 R CB -0.160 30.057 30.300 -0.139 0.000 0.856 42 R HN 0.647 nan 8.270 nan 0.000 0.436 43 H N -1.990 117.014 119.070 -0.109 0.000 3.012 43 H HA 0.221 4.773 4.556 -0.006 0.000 0.367 43 H C -0.321 174.962 175.328 -0.075 0.000 1.211 43 H CA -0.647 55.358 56.048 -0.072 0.000 1.139 43 H CB 1.641 31.375 29.762 -0.048 0.000 1.838 43 H HN 0.218 nan 8.280 nan 0.000 0.550 44 G N 0.874 109.721 108.800 0.079 0.000 2.594 44 G HA2 0.345 4.302 3.960 -0.006 0.000 0.243 44 G HA3 0.345 4.302 3.960 -0.006 0.000 0.243 44 G C -0.114 174.828 174.900 0.069 0.000 1.229 44 G CA -0.567 44.568 45.100 0.057 0.000 0.843 44 G HN 0.608 nan 8.290 nan 0.000 0.578 45 R N 0.223 120.767 120.500 0.074 0.000 2.670 45 R HA 0.659 4.996 4.340 -0.006 0.000 0.289 45 R C 0.611 176.953 176.300 0.070 0.000 0.965 45 R CA -0.375 55.763 56.100 0.063 0.000 0.899 45 R CB 1.830 32.163 30.300 0.054 0.000 1.173 45 R HN 0.389 nan 8.270 nan 0.000 0.456 46 A N 1.493 124.345 122.820 0.053 0.000 2.067 46 A HA -0.144 4.172 4.320 -0.006 0.000 0.219 46 A C 0.812 178.427 177.584 0.052 0.000 1.158 46 A CA 1.383 53.450 52.037 0.051 0.000 0.661 46 A CB -0.448 18.575 19.000 0.038 0.000 0.801 46 A HN 0.886 nan 8.150 nan 0.000 0.452 47 D N -0.627 119.803 120.400 0.051 0.000 2.358 47 D HA 0.240 4.877 4.640 -0.006 0.000 0.224 47 D C 0.836 177.174 176.300 0.063 0.000 1.123 47 D CA 0.398 54.427 54.000 0.049 0.000 0.833 47 D CB -0.712 40.111 40.800 0.039 0.000 0.946 47 D HN 0.223 nan 8.370 nan 0.000 0.505 48 G N 1.131 109.983 108.800 0.086 0.000 2.588 48 G HA2 0.396 4.352 3.960 -0.006 0.000 0.278 48 G HA3 0.396 4.352 3.960 -0.006 0.000 0.278 48 G C -2.289 172.672 174.900 0.101 0.000 1.307 48 G CA -1.052 44.122 45.100 0.123 0.000 1.016 48 G HN 0.048 nan 8.290 nan 0.000 0.503 49 P HA 0.159 nan 4.420 nan 0.000 0.272 49 P C -0.095 177.203 177.300 -0.002 0.000 1.223 49 P CA -0.355 62.753 63.100 0.014 0.000 0.784 49 P CB 0.884 32.539 31.700 -0.075 0.000 0.923 50 V N 2.866 122.779 119.914 -0.002 0.000 2.521 50 V HA 0.008 4.125 4.120 -0.006 0.000 0.286 50 V C 0.830 176.925 176.094 0.002 0.000 1.034 50 V CA 0.325 62.648 62.300 0.038 0.000 1.045 50 V CB -0.251 31.620 31.823 0.081 0.000 0.974 50 V HN 0.696 nan 8.190 nan 0.000 0.480 51 C N 5.223 124.524 119.300 0.002 0.000 2.407 51 C HA 0.701 5.158 4.460 -0.006 0.000 0.366 51 C C 0.434 175.400 174.990 -0.040 0.000 1.213 51 C CA -0.882 58.108 59.018 -0.046 0.000 2.011 51 C CB 1.389 29.090 27.740 -0.065 0.000 2.306 51 C HN 0.928 nan 8.230 nan 0.000 0.527 52 R N 1.177 121.622 120.500 -0.093 0.000 2.451 52 R HA 0.606 4.943 4.340 -0.006 0.000 0.307 52 R C -1.525 174.695 176.300 -0.134 0.000 0.965 52 R CA -0.311 55.623 56.100 -0.277 0.000 0.865 52 R CB 0.486 30.555 30.300 -0.386 0.000 1.174 52 R HN 0.766 nan 8.270 nan 0.000 0.455 53 I N 3.760 124.217 120.570 -0.187 0.000 2.312 53 I HA 0.146 4.312 4.170 -0.006 0.000 0.291 53 I C 0.247 176.287 176.117 -0.128 0.000 1.031 53 I CA -0.128 61.095 61.300 -0.129 0.000 1.293 53 I CB 1.357 39.288 38.000 -0.115 0.000 1.403 53 I HN 0.538 nan 8.210 nan 0.000 0.484 54 E N 7.056 127.223 120.200 -0.055 0.000 2.081 54 E HA 0.311 4.657 4.350 -0.006 0.000 0.281 54 E C -1.182 175.338 176.600 -0.134 0.000 0.986 54 E CA -0.586 55.798 56.400 -0.026 0.000 0.796 54 E CB 1.284 31.079 29.700 0.158 0.000 1.085 54 E HN 0.350 nan 8.360 nan 0.000 0.398 55 V N 5.755 125.625 119.914 -0.073 0.000 2.498 55 V HA 0.160 4.276 4.120 -0.006 0.000 0.279 55 V C 0.105 176.279 176.094 0.133 0.000 1.048 55 V CA -0.437 61.823 62.300 -0.067 0.000 0.967 55 V CB 0.273 32.111 31.823 0.026 0.000 0.988 55 V HN 0.557 nan 8.190 nan 0.000 0.473 56 F N 2.554 122.655 119.950 0.252 0.000 2.496 56 F HA 0.137 4.661 4.527 -0.006 0.000 0.344 56 F C 1.731 177.649 175.800 0.197 0.000 1.155 56 F CA -0.509 57.646 58.000 0.258 0.000 1.302 56 F CB 0.172 39.408 39.000 0.393 0.000 1.159 56 F HN 0.751 nan 8.300 nan 0.000 0.595 57 E N 0.654 121.019 120.200 0.275 0.000 2.130 57 E HA -0.229 4.118 4.350 -0.006 0.000 0.196 57 E C 1.468 178.039 176.600 -0.049 0.000 0.998 57 E CA 2.048 58.499 56.400 0.086 0.000 0.806 57 E CB -0.049 29.666 29.700 0.026 0.000 0.738 57 E HN 0.762 nan 8.360 nan 0.000 0.459 58 T N 0.146 114.549 114.554 -0.253 0.000 2.737 58 T HA -0.167 4.179 4.350 -0.006 0.000 0.269 58 T C 0.827 175.144 174.700 -0.639 0.000 1.040 58 T CA 1.453 63.157 62.100 -0.660 0.000 1.142 58 T CB -0.227 67.806 68.868 -1.392 0.000 0.861 58 T HN 0.414 nan 8.240 nan 0.000 0.456 59 W N 0.861 122.205 121.300 0.074 0.000 3.239 59 W HA 0.406 5.061 4.660 -0.009 0.000 0.348 59 W C 1.361 177.900 176.519 0.033 0.000 1.183 59 W CA -0.508 56.865 57.345 0.045 0.000 1.819 59 W CB -0.670 28.813 29.460 0.039 0.000 1.091 59 W HN 0.295 nan 8.180 nan 0.000 0.629 60 L N 0.996 122.308 121.223 0.148 0.000 2.042 60 L HA -0.190 4.146 4.340 -0.006 0.000 0.210 60 L C -0.182 176.739 176.870 0.085 0.000 1.076 60 L CA 1.544 56.449 54.840 0.110 0.000 0.749 60 L CB -2.078 40.025 42.059 0.073 0.000 0.893 60 L HN -0.185 nan 8.230 nan 0.000 0.432 61 P HA -0.124 nan 4.420 nan 0.000 0.220 61 P C 1.310 178.652 177.300 0.070 0.000 1.148 61 P CA 1.358 64.490 63.100 0.053 0.000 0.803 61 P CB 0.001 31.721 31.700 0.032 0.000 0.782 62 A N -0.741 122.143 122.820 0.105 0.000 2.172 62 A HA -0.076 4.240 4.320 -0.006 0.000 0.216 62 A C 1.893 179.522 177.584 0.075 0.000 1.154 62 A CA 0.858 52.957 52.037 0.103 0.000 0.701 62 A CB -1.443 17.652 19.000 0.157 0.000 0.789 62 A HN 0.172 nan 8.150 nan 0.000 0.465 63 L N -0.412 120.856 121.223 0.076 0.000 2.552 63 L HA 0.063 4.399 4.340 -0.006 0.000 0.227 63 L C 1.487 178.386 176.870 0.049 0.000 1.146 63 L CA -0.069 54.804 54.840 0.056 0.000 0.858 63 L CB -0.494 41.599 42.059 0.057 0.000 0.969 63 L HN 0.396 nan 8.230 nan 0.000 0.451 64 A N 0.323 123.173 122.820 0.050 0.000 2.548 64 A HA 0.355 4.671 4.320 -0.006 0.000 0.247 64 A C 1.404 179.016 177.584 0.047 0.000 1.067 64 A CA 0.815 52.880 52.037 0.046 0.000 0.757 64 A CB -0.305 18.721 19.000 0.044 0.000 0.996 64 A HN 0.569 nan 8.150 nan 0.000 0.504 65 G N 1.633 110.462 108.800 0.049 0.000 2.194 65 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.236 65 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.236 65 G C 0.095 175.028 174.900 0.055 0.000 0.987 65 G CA 0.143 45.276 45.100 0.056 0.000 0.635 65 G HN 0.816 nan 8.290 nan 0.000 0.520 66 I N 1.281 121.879 120.570 0.048 0.000 2.359 66 I HA 0.643 4.810 4.170 -0.006 0.000 0.294 66 I C -0.101 176.045 176.117 0.049 0.000 0.987 66 I CA -0.568 60.760 61.300 0.046 0.000 1.225 66 I CB 1.641 39.664 38.000 0.038 0.000 1.366 66 I HN 0.100 nan 8.210 nan 0.000 0.466 67 D N 3.389 123.820 120.400 0.052 0.000 2.838 67 D HA 0.184 4.821 4.640 -0.006 0.000 0.334 67 D C -1.471 174.863 176.300 0.056 0.000 1.315 67 D CA -0.475 53.557 54.000 0.054 0.000 0.917 67 D CB 1.511 42.340 40.800 0.048 0.000 1.435 67 D HN 0.264 nan 8.370 nan 0.000 0.517 68 D N -0.274 120.159 120.400 0.055 0.000 2.533 68 D HA 0.387 5.024 4.640 -0.006 0.000 0.236 68 D C 1.298 177.627 176.300 0.049 0.000 1.137 68 D CA 1.832 55.865 54.000 0.055 0.000 0.867 68 D CB 0.406 41.233 40.800 0.045 0.000 1.170 68 D HN 0.673 nan 8.370 nan 0.000 0.474 69 G N 2.041 110.872 108.800 0.051 0.000 2.217 69 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.246 69 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.246 69 G C 0.617 175.547 174.900 0.050 0.000 0.990 69 G CA 0.293 45.421 45.100 0.047 0.000 0.627 69 G HN 0.615 nan 8.290 nan 0.000 0.522 70 T N 1.789 116.375 114.554 0.054 0.000 2.867 70 T HA 0.386 4.732 4.350 -0.006 0.000 0.297 70 T C 0.279 175.012 174.700 0.054 0.000 0.989 70 T CA 0.175 62.309 62.100 0.057 0.000 1.159 70 T CB 1.553 70.454 68.868 0.055 0.000 0.928 70 T HN 0.519 nan 8.240 nan 0.000 0.538 71 L N 5.784 127.041 121.223 0.057 0.000 2.278 71 L HA 0.447 4.784 4.340 -0.006 0.000 0.287 71 L C -0.689 176.211 176.870 0.050 0.000 1.072 71 L CA 0.140 55.011 54.840 0.053 0.000 0.819 71 L CB -0.054 42.038 42.059 0.055 0.000 1.176 71 L HN 0.549 nan 8.230 nan 0.000 0.435 72 L N 4.106 125.356 121.223 0.045 0.000 2.330 72 L HA 0.530 4.866 4.340 -0.006 0.000 0.271 72 L C -0.116 176.780 176.870 0.045 0.000 1.013 72 L CA -0.703 54.164 54.840 0.044 0.000 0.816 72 L CB 1.846 43.934 42.059 0.047 0.000 1.287 72 L HN 0.541 nan 8.230 nan 0.000 0.435 73 E N 1.488 121.724 120.200 0.059 0.000 2.081 73 E HA 0.379 4.725 4.350 -0.006 0.000 0.276 73 E C -1.505 175.154 176.600 0.098 0.000 0.950 73 E CA -0.567 55.851 56.400 0.029 0.000 0.776 73 E CB 1.441 31.178 29.700 0.062 0.000 1.094 73 E HN 0.289 nan 8.360 nan 0.000 0.402 74 V N 6.090 126.024 119.914 0.033 0.000 2.394 74 V HA 0.339 4.456 4.120 -0.006 0.000 0.282 74 V C -0.481 175.660 176.094 0.078 0.000 1.031 74 V CA -0.433 61.963 62.300 0.160 0.000 0.881 74 V CB 0.600 32.531 31.823 0.180 0.000 0.982 74 V HN 0.575 nan 8.190 nan 0.000 0.451 75 F N 5.525 125.513 119.950 0.063 0.000 2.444 75 F HA 0.705 5.228 4.527 -0.006 0.000 0.342 75 F C -0.095 175.735 175.800 0.049 0.000 1.121 75 F CA -0.608 57.358 58.000 -0.057 0.000 0.997 75 F CB 1.368 40.340 39.000 -0.047 0.000 1.130 75 F HN 0.558 nan 8.300 nan 0.000 0.454 76 Y N 0.103 120.491 120.300 0.147 0.000 2.581 76 Y HA 0.434 4.980 4.550 -0.007 0.000 0.345 76 Y C -1.290 174.714 175.900 0.172 0.000 1.036 76 Y CA -2.154 56.007 58.100 0.102 0.000 1.042 76 Y CB 1.298 39.762 38.460 0.007 0.000 1.289 76 Y HN 0.614 nan 8.280 nan 0.000 0.471 77 W N 4.799 126.147 121.300 0.079 0.000 2.316 77 W HA 0.486 5.143 4.660 -0.004 0.000 0.308 77 W C -1.487 175.108 176.519 0.127 0.000 1.106 77 W CA -0.995 56.389 57.345 0.065 0.000 1.262 77 W CB 1.363 30.851 29.460 0.046 0.000 1.233 77 W HN 0.636 nan 8.180 nan 0.000 0.447 78 L N 7.815 128.926 121.223 -0.186 0.000 2.395 78 L HA -0.039 4.297 4.340 -0.006 0.000 0.268 78 L C 2.063 178.894 176.870 -0.066 0.000 1.223 78 L CA -0.201 54.608 54.840 -0.052 0.000 1.093 78 L CB -0.241 41.735 42.059 -0.138 0.000 1.349 78 L HN 0.510 nan 8.230 nan 0.000 0.427 79 H N 1.078 120.163 119.070 0.025 0.000 2.545 79 H HA -0.006 4.546 4.556 -0.007 0.000 0.282 79 H C 1.303 176.694 175.328 0.106 0.000 1.020 79 H CA 0.558 56.712 56.048 0.177 0.000 1.243 79 H CB 0.145 30.061 29.762 0.255 0.000 1.377 79 H HN 0.444 nan 8.280 nan 0.000 0.581 80 R N 0.838 121.111 120.500 -0.379 0.000 2.300 80 R HA 0.192 4.528 4.340 -0.006 0.000 0.199 80 R C 0.187 176.408 176.300 -0.132 0.000 0.920 80 R CA 0.021 55.947 56.100 -0.289 0.000 1.046 80 R CB 0.424 30.521 30.300 -0.338 0.000 0.984 80 R HN 0.111 nan 8.270 nan 0.000 0.493 81 S N 2.263 117.894 115.700 -0.115 0.000 2.545 81 S HA 0.169 4.635 4.470 -0.006 0.000 0.275 81 S C 0.431 174.997 174.600 -0.058 0.000 1.299 81 S CA -0.516 57.626 58.200 -0.098 0.000 1.048 81 S CB 1.111 64.230 63.200 -0.136 0.000 0.938 81 S HN 0.278 nan 8.310 nan 0.000 0.496 82 R N 2.251 122.725 120.500 -0.043 0.000 2.694 82 R HA 0.278 4.614 4.340 -0.006 0.000 0.268 82 R C -0.018 176.266 176.300 -0.026 0.000 1.061 82 R CA -0.115 55.975 56.100 -0.017 0.000 1.133 82 R CB 0.410 30.701 30.300 -0.014 0.000 1.020 82 R HN 0.605 nan 8.270 nan 0.000 0.475 83 R N 0.121 120.626 120.500 0.008 0.000 2.476 83 R HA 0.030 4.367 4.340 -0.006 0.000 0.276 83 R C -0.100 176.209 176.300 0.014 0.000 0.941 83 R CA 0.251 56.355 56.100 0.007 0.000 1.088 83 R CB 0.500 30.835 30.300 0.059 0.000 1.216 83 R HN 0.791 nan 8.270 nan 0.000 0.533 84 D N 0.117 120.527 120.400 0.018 0.000 2.369 84 D HA -0.000 4.636 4.640 -0.006 0.000 0.211 84 D C 0.396 176.682 176.300 -0.024 0.000 1.077 84 D CA -0.037 53.979 54.000 0.028 0.000 0.842 84 D CB 0.245 41.081 40.800 0.061 0.000 0.947 84 D HN 0.078 nan 8.370 nan 0.000 0.509 85 L N 0.995 122.183 121.223 -0.057 0.000 2.367 85 L HA 0.241 4.577 4.340 -0.006 0.000 0.275 85 L C 1.351 178.137 176.870 -0.140 0.000 1.129 85 L CA -0.373 54.417 54.840 -0.082 0.000 0.839 85 L CB 1.649 43.660 42.059 -0.081 0.000 1.133 85 L HN -0.132 nan 8.230 nan 0.000 0.453 86 L N 3.698 124.840 121.223 -0.135 0.000 2.467 86 L HA 0.268 4.604 4.340 -0.006 0.000 0.213 86 L C 0.171 176.934 176.870 -0.178 0.000 1.053 86 L CA 0.320 55.044 54.840 -0.193 0.000 0.847 86 L CB 0.296 42.272 42.059 -0.138 0.000 1.075 86 L HN 0.444 nan 8.230 nan 0.000 0.479 87 L N 0.436 121.589 121.223 -0.116 0.000 2.341 87 L HA 0.453 4.790 4.340 -0.006 0.000 0.278 87 L C -0.856 175.967 176.870 -0.079 0.000 1.005 87 L CA -0.302 54.482 54.840 -0.093 0.000 0.818 87 L CB 2.040 44.060 42.059 -0.065 0.000 1.259 87 L HN 0.088 nan 8.230 nan 0.000 0.418 88 Q N 1.779 121.535 119.800 -0.074 0.000 2.413 88 Q HA 0.499 4.835 4.340 -0.006 0.000 0.276 88 Q C -1.437 174.534 176.000 -0.048 0.000 1.099 88 Q CA -0.725 55.040 55.803 -0.062 0.000 0.814 88 Q CB 3.161 31.857 28.738 -0.070 0.000 1.379 88 Q HN 0.577 nan 8.270 nan 0.000 0.436 89 C N 2.562 121.837 119.300 -0.041 0.000 2.492 89 C HA 0.281 4.737 4.460 -0.006 0.000 0.284 89 C C -1.582 173.388 174.990 -0.033 0.000 1.082 89 C CA -1.111 57.888 59.018 -0.033 0.000 1.555 89 C CB 0.017 27.740 27.740 -0.029 0.000 1.798 89 C HN 0.714 nan 8.230 nan 0.000 0.413 90 P HA -0.041 nan 4.420 nan 0.000 0.226 90 P C 1.171 178.454 177.300 -0.029 0.000 1.153 90 P CA 1.093 64.173 63.100 -0.033 0.000 0.777 90 P CB 0.108 31.791 31.700 -0.028 0.000 0.794 91 R N -1.734 118.751 120.500 -0.024 0.000 2.334 91 R HA 0.153 4.489 4.340 -0.006 0.000 0.216 91 R C 0.257 176.544 176.300 -0.021 0.000 0.905 91 R CA -0.107 55.980 56.100 -0.022 0.000 1.064 91 R CB -0.596 29.693 30.300 -0.018 0.000 1.046 91 R HN -0.026 nan 8.270 nan 0.000 0.508 92 N N 2.078 120.764 118.700 -0.023 0.000 2.727 92 N HA -0.164 4.572 4.740 -0.006 0.000 0.249 92 N C -0.893 174.606 175.510 -0.018 0.000 1.048 92 N CA 1.254 54.291 53.050 -0.021 0.000 0.714 92 N CB -0.864 37.610 38.487 -0.021 0.000 0.959 92 N HN 0.505 nan 8.380 nan 0.000 0.544 93 D N -2.178 118.211 120.400 -0.017 0.000 2.582 93 D HA 0.320 4.957 4.640 -0.006 0.000 0.246 93 D C 1.231 177.522 176.300 -0.015 0.000 1.334 93 D CA 0.455 54.446 54.000 -0.015 0.000 0.805 93 D CB -0.384 40.408 40.800 -0.014 0.000 1.087 93 D HN 0.410 nan 8.370 nan 0.000 0.499 94 G N 1.098 109.889 108.800 -0.016 0.000 2.168 94 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.263 94 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.263 94 G C -0.162 174.728 174.900 -0.016 0.000 0.977 94 G CA 0.272 45.362 45.100 -0.016 0.000 0.659 94 G HN 0.558 nan 8.290 nan 0.000 0.533 95 D N 1.173 121.563 120.400 -0.017 0.000 2.441 95 D HA 0.595 5.232 4.640 -0.006 0.000 0.221 95 D C 0.575 176.863 176.300 -0.021 0.000 1.156 95 D CA 0.511 54.501 54.000 -0.017 0.000 0.896 95 D CB 0.200 40.991 40.800 -0.015 0.000 1.028 95 D HN 0.681 nan 8.370 nan 0.000 0.509 96 A N 4.730 127.536 122.820 -0.023 0.000 2.309 96 A HA 0.707 5.023 4.320 -0.006 0.000 0.298 96 A C 0.022 177.588 177.584 -0.030 0.000 1.165 96 A CA -0.681 51.339 52.037 -0.029 0.000 0.821 96 A CB 0.705 19.688 19.000 -0.030 0.000 1.102 96 A HN 0.464 nan 8.150 nan 0.000 0.500 97 R N 1.512 121.990 120.500 -0.038 0.000 2.686 97 R HA 0.502 4.838 4.340 -0.006 0.000 0.286 97 R C 0.309 176.573 176.300 -0.059 0.000 0.969 97 R CA -0.426 55.652 56.100 -0.038 0.000 0.898 97 R CB 1.519 31.801 30.300 -0.030 0.000 1.183 97 R HN 0.879 nan 8.270 nan 0.000 0.456 98 G N 0.468 109.233 108.800 -0.058 0.000 2.432 98 G HA2 0.033 3.990 3.960 -0.006 0.000 0.239 98 G HA3 0.033 3.990 3.960 -0.006 0.000 0.239 98 G C 0.708 175.523 174.900 -0.141 0.000 1.291 98 G CA -0.118 44.919 45.100 -0.105 0.000 0.863 98 G HN 0.489 nan 8.290 nan 0.000 0.560 99 T N 2.271 116.661 114.554 -0.275 0.000 2.737 99 T HA -0.176 4.171 4.350 -0.006 0.000 0.269 99 T C 1.857 176.457 174.700 -0.166 0.000 1.040 99 T CA 1.524 63.454 62.100 -0.284 0.000 1.142 99 T CB -0.262 68.344 68.868 -0.438 0.000 0.861 99 T HN 0.428 nan 8.240 nan 0.000 0.456 100 F N 1.739 121.664 119.950 -0.042 0.000 2.604 100 F HA 0.067 4.590 4.527 -0.007 0.000 0.298 100 F C 2.537 178.316 175.800 -0.034 0.000 1.131 100 F CA 0.243 58.219 58.000 -0.040 0.000 1.457 100 F CB -0.933 38.043 39.000 -0.040 0.000 1.095 100 F HN 0.205 nan 8.300 nan 0.000 0.574 101 S N -0.181 115.583 115.700 0.106 0.000 2.575 101 S HA 0.253 4.720 4.470 -0.006 0.000 0.215 101 S C 0.474 175.091 174.600 0.029 0.000 0.966 101 S CA -0.321 57.913 58.200 0.057 0.000 0.911 101 S CB -0.961 62.257 63.200 0.030 0.000 0.780 101 S HN 0.328 nan 8.310 nan 0.000 0.514 102 I N -2.747 117.839 120.570 0.026 0.000 3.145 102 I HA 0.597 4.763 4.170 -0.006 0.000 0.313 102 I C 0.039 176.172 176.117 0.026 0.000 1.122 102 I CA -1.553 59.756 61.300 0.015 0.000 0.987 102 I CB 1.875 39.873 38.000 -0.004 0.000 1.236 102 I HN -0.297 nan 8.210 nan 0.000 0.453 103 R N 1.367 121.891 120.500 0.040 0.000 2.586 103 R HA 0.236 4.573 4.340 -0.006 0.000 0.306 103 R C 0.446 176.757 176.300 0.018 0.000 1.079 103 R CA -0.211 55.922 56.100 0.056 0.000 1.083 103 R CB 0.419 30.801 30.300 0.137 0.000 1.306 103 R HN 0.738 nan 8.270 nan 0.000 0.567 104 S N 2.116 117.807 115.700 -0.015 0.000 2.558 104 S HA 0.020 4.487 4.470 -0.006 0.000 0.287 104 S C -1.076 173.477 174.600 -0.079 0.000 1.321 104 S CA -1.038 57.129 58.200 -0.056 0.000 1.048 104 S CB 0.670 63.834 63.200 -0.061 0.000 0.844 104 S HN 0.170 nan 8.310 nan 0.000 0.512 105 P HA 0.087 nan 4.420 nan 0.000 0.237 105 P C -0.252 176.974 177.300 -0.124 0.000 1.178 105 P CA 0.511 63.543 63.100 -0.114 0.000 0.766 105 P CB -0.094 31.543 31.700 -0.107 0.000 0.876 106 L N 1.244 122.404 121.223 -0.106 0.000 2.268 106 L HA 0.369 4.706 4.340 -0.006 0.000 0.289 106 L C 0.724 177.529 176.870 -0.108 0.000 1.064 106 L CA -0.237 54.540 54.840 -0.104 0.000 0.824 106 L CB 0.278 42.285 42.059 -0.087 0.000 1.202 106 L HN -0.108 nan 8.230 nan 0.000 0.433 107 R N 2.571 123.002 120.500 -0.115 0.000 2.739 107 R HA 0.366 4.702 4.340 -0.006 0.000 0.271 107 R C -2.291 173.964 176.300 -0.076 0.000 1.010 107 R CA -1.735 54.308 56.100 -0.094 0.000 0.897 107 R CB 1.143 31.401 30.300 -0.070 0.000 1.236 107 R HN 0.037 nan 8.270 nan 0.000 0.466 108 P HA -0.129 nan 4.420 nan 0.000 0.215 108 P C -0.416 176.887 177.300 0.005 0.000 1.153 108 P CA 1.321 64.415 63.100 -0.010 0.000 0.853 108 P CB 0.228 31.936 31.700 0.015 0.000 0.788 109 N N -0.579 118.113 118.700 -0.013 0.000 2.524 109 N HA 0.179 4.915 4.740 -0.006 0.000 0.261 109 N C -2.648 172.679 175.510 -0.304 0.000 0.998 109 N CA -1.493 51.511 53.050 -0.077 0.000 0.915 109 N CB 1.368 39.911 38.487 0.095 0.000 1.187 109 N HN 0.093 nan 8.380 nan 0.000 0.507 110 P HA 0.242 nan 4.420 nan 0.000 0.230 110 P C -0.174 176.725 177.300 -0.668 0.000 1.791 110 P CA -0.059 62.681 63.100 -0.600 0.000 1.020 110 P CB -0.251 31.071 31.700 -0.631 0.000 1.977 111 I N 1.099 121.444 120.570 -0.376 0.000 2.325 111 I HA 0.349 4.515 4.170 -0.006 0.000 0.291 111 I C 1.193 177.139 176.117 -0.285 0.000 1.019 111 I CA -0.221 60.960 61.300 -0.199 0.000 1.302 111 I CB 1.276 39.288 38.000 0.020 0.000 1.401 111 I HN 0.119 nan 8.210 nan 0.000 0.485 112 G N 3.728 112.227 108.800 -0.501 0.000 2.389 112 G HA2 0.656 4.612 3.960 -0.006 0.000 0.328 112 G HA3 0.656 4.612 3.960 -0.006 0.000 0.328 112 G C -0.452 173.744 174.900 -1.173 0.000 1.133 112 G CA -0.317 44.305 45.100 -0.796 0.000 0.891 112 G HN 0.561 nan 8.290 nan 0.000 0.485 113 T N -1.752 112.350 114.554 -0.752 0.000 2.907 113 T HA 0.790 5.136 4.350 -0.006 0.000 0.292 113 T C -0.384 174.214 174.700 -0.169 0.000 1.043 113 T CA -0.749 60.971 62.100 -0.633 0.000 1.003 113 T CB 2.075 70.498 68.868 -0.742 0.000 1.084 113 T HN 0.466 nan 8.240 nan 0.000 0.483 114 S N 1.375 117.082 115.700 0.013 0.000 2.541 114 S HA 0.595 5.061 4.470 -0.006 0.000 0.280 114 S C -0.829 173.780 174.600 0.016 0.000 1.112 114 S CA -0.898 57.355 58.200 0.088 0.000 0.925 114 S CB 1.063 64.380 63.200 0.195 0.000 1.067 114 S HN 0.722 nan 8.310 nan 0.000 0.479 115 I N 2.679 123.255 120.570 0.010 0.000 2.304 115 I HA 0.642 4.808 4.170 -0.006 0.000 0.291 115 I C 0.231 176.369 176.117 0.035 0.000 1.018 115 I CA -0.386 60.920 61.300 0.010 0.000 1.260 115 I CB 0.193 38.194 38.000 0.001 0.000 1.390 115 I HN 0.739 nan 8.210 nan 0.000 0.475 116 A N 7.105 129.950 122.820 0.041 0.000 2.459 116 A HA 0.647 4.963 4.320 -0.006 0.000 0.296 116 A C -0.406 177.206 177.584 0.048 0.000 1.039 116 A CA -0.808 51.258 52.037 0.049 0.000 0.698 116 A CB 1.670 20.703 19.000 0.055 0.000 1.261 116 A HN 0.678 nan 8.150 nan 0.000 0.405 117 R N 2.210 122.739 120.500 0.049 0.000 2.312 117 R HA 0.531 4.868 4.340 -0.006 0.000 0.311 117 R C -0.856 175.477 176.300 0.055 0.000 1.004 117 R CA -0.415 55.714 56.100 0.050 0.000 0.902 117 R CB 0.966 31.294 30.300 0.047 0.000 1.073 117 R HN 0.527 nan 8.270 nan 0.000 0.457 118 V N 5.135 125.083 119.914 0.057 0.000 2.493 118 V HA -0.077 4.040 4.120 -0.006 0.000 0.292 118 V C 0.822 176.961 176.094 0.075 0.000 1.016 118 V CA 0.661 63.002 62.300 0.069 0.000 1.097 118 V CB 1.054 32.916 31.823 0.065 0.000 0.947 118 V HN 0.904 nan 8.190 nan 0.000 0.479 119 D N 3.115 123.571 120.400 0.094 0.000 2.183 119 D HA 0.074 4.710 4.640 -0.006 0.000 0.205 119 D C 1.043 177.392 176.300 0.082 0.000 0.962 119 D CA 0.873 54.922 54.000 0.080 0.000 0.849 119 D CB 0.332 41.180 40.800 0.079 0.000 0.978 119 D HN 0.580 nan 8.370 nan 0.000 0.488 120 R N -0.493 120.089 120.500 0.138 0.000 2.579 120 R HA 0.275 4.612 4.340 -0.006 0.000 0.260 120 R C -1.770 174.665 176.300 0.225 0.000 1.103 120 R CA -0.775 55.405 56.100 0.133 0.000 0.942 120 R CB 1.193 31.526 30.300 0.054 0.000 1.251 120 R HN -0.106 nan 8.270 nan 0.000 0.450 121 R N 2.345 122.940 120.500 0.159 0.000 2.393 121 R HA 0.273 4.610 4.340 -0.006 0.000 0.310 121 R C -1.410 174.991 176.300 0.168 0.000 0.968 121 R CA -0.439 55.758 56.100 0.161 0.000 0.867 121 R CB 1.294 31.651 30.300 0.094 0.000 1.124 121 R HN 0.572 nan 8.270 nan 0.000 0.450 122 D N 3.504 124.029 120.400 0.209 0.000 2.389 122 D HA 0.331 4.968 4.640 -0.006 0.000 0.256 122 D C 0.590 176.962 176.300 0.119 0.000 1.239 122 D CA 0.787 54.889 54.000 0.170 0.000 0.925 122 D CB 1.160 42.105 40.800 0.241 0.000 1.145 122 D HN 0.808 nan 8.370 nan 0.000 0.542 123 G N 3.185 112.034 108.800 0.082 0.000 2.602 123 G HA2 -0.339 3.617 3.960 -0.006 0.000 0.310 123 G HA3 -0.339 3.617 3.960 -0.006 0.000 0.310 123 G C 1.196 176.130 174.900 0.056 0.000 1.183 123 G CA 0.705 45.843 45.100 0.063 0.000 0.979 123 G HN 1.078 nan 8.290 nan 0.000 0.545 124 A N 0.304 123.155 122.820 0.053 0.000 2.208 124 A HA 0.321 4.637 4.320 -0.006 0.000 0.209 124 A C 1.019 178.603 177.584 0.001 0.000 1.161 124 A CA 1.175 53.240 52.037 0.047 0.000 0.782 124 A CB -0.197 18.848 19.000 0.075 0.000 0.816 124 A HN 0.544 nan 8.150 nan 0.000 0.477 125 N N 0.405 119.090 118.700 -0.026 0.000 2.438 125 N HA 0.482 5.218 4.740 -0.006 0.000 0.282 125 N C -1.189 174.213 175.510 -0.180 0.000 1.037 125 N CA 0.003 52.948 53.050 -0.174 0.000 0.942 125 N CB 1.436 39.755 38.487 -0.280 0.000 1.136 125 N HN 0.196 nan 8.380 nan 0.000 0.481 126 L N 3.045 124.120 121.223 -0.247 0.000 2.294 126 L HA 0.463 4.799 4.340 -0.006 0.000 0.283 126 L C -0.507 176.203 176.870 -0.268 0.000 1.015 126 L CA -0.710 54.045 54.840 -0.142 0.000 0.831 126 L CB 0.412 42.434 42.059 -0.062 0.000 1.217 126 L HN 0.303 nan 8.230 nan 0.000 0.420 127 F N 4.637 124.591 119.950 0.006 0.000 2.424 127 F HA 0.516 5.040 4.527 -0.005 0.000 0.356 127 F C 0.256 176.058 175.800 0.002 0.000 1.110 127 F CA -0.165 57.833 58.000 -0.003 0.000 1.161 127 F CB 1.024 40.019 39.000 -0.009 0.000 1.115 127 F HN 0.330 nan 8.300 nan 0.000 0.507 128 I N 3.681 124.322 120.570 0.118 0.000 2.752 128 I HA 0.475 4.642 4.170 -0.006 0.000 0.295 128 I C -1.192 174.966 176.117 0.067 0.000 1.219 128 I CA -0.750 60.594 61.300 0.073 0.000 1.030 128 I CB 1.732 39.751 38.000 0.031 0.000 1.259 128 I HN 0.530 nan 8.210 nan 0.000 0.423 129 R N 4.226 124.767 120.500 0.067 0.000 2.532 129 R HA 0.682 5.018 4.340 -0.006 0.000 0.295 129 R C 0.155 176.500 176.300 0.076 0.000 0.968 129 R CA -0.096 56.046 56.100 0.071 0.000 0.916 129 R CB 1.664 32.004 30.300 0.066 0.000 1.124 129 R HN 0.947 nan 8.270 nan 0.000 0.463 130 G N 1.707 110.567 108.800 0.100 0.000 2.151 130 G HA2 -0.152 3.805 3.960 -0.006 0.000 0.140 130 G HA3 -0.152 3.805 3.960 -0.006 0.000 0.140 130 G C -0.161 174.801 174.900 0.104 0.000 1.020 130 G CA -0.670 44.489 45.100 0.097 0.000 0.688 130 G HN 0.334 nan 8.290 nan 0.000 0.500 131 L N 0.306 121.608 121.223 0.132 0.000 2.416 131 L HA 0.711 5.047 4.340 -0.006 0.000 0.263 131 L C 0.769 177.718 176.870 0.132 0.000 1.065 131 L CA -0.247 54.649 54.840 0.094 0.000 0.798 131 L CB 0.994 43.068 42.059 0.026 0.000 1.267 131 L HN 0.232 nan 8.230 nan 0.000 0.467 132 D N -1.834 118.557 120.400 -0.016 0.000 2.602 132 D HA 0.109 4.745 4.640 -0.006 0.000 0.265 132 D C -0.204 175.985 176.300 -0.185 0.000 1.454 132 D CA -0.337 53.535 54.000 -0.213 0.000 0.795 132 D CB -0.454 40.224 40.800 -0.203 0.000 1.140 132 D HN 0.457 nan 8.370 nan 0.000 0.486 133 C N -0.539 118.722 119.300 -0.065 0.000 2.401 133 C HA 0.775 5.231 4.460 -0.006 0.000 0.356 133 C C 0.776 175.835 174.990 0.114 0.000 1.192 133 C CA -1.269 57.702 59.018 -0.078 0.000 2.028 133 C CB 0.364 27.900 27.740 -0.340 0.000 2.344 133 C HN 0.234 nan 8.230 nan 0.000 0.525 134 L N 1.691 122.969 121.223 0.092 0.000 2.506 134 L HA 0.102 4.439 4.340 -0.006 0.000 0.281 134 L C 0.654 177.584 176.870 0.100 0.000 1.228 134 L CA 0.461 55.388 54.840 0.144 0.000 0.850 134 L CB 0.047 42.186 42.059 0.134 0.000 1.110 134 L HN 0.798 nan 8.230 nan 0.000 0.496 135 D N 1.664 122.122 120.400 0.096 0.000 2.487 135 D HA 0.260 4.896 4.640 -0.006 0.000 0.243 135 D C 0.950 177.239 176.300 -0.019 0.000 1.154 135 D CA 1.435 55.443 54.000 0.013 0.000 0.876 135 D CB 0.620 41.436 40.800 0.026 0.000 1.161 135 D HN 0.701 nan 8.370 nan 0.000 0.478 136 G N 2.411 111.119 108.800 -0.153 0.000 2.157 136 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.239 136 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.239 136 G C 0.552 175.285 174.900 -0.279 0.000 0.982 136 G CA 0.193 45.169 45.100 -0.207 0.000 0.650 136 G HN 0.685 nan 8.290 nan 0.000 0.527 137 T N 3.247 117.669 114.554 -0.220 0.000 2.902 137 T HA 0.419 4.766 4.350 -0.006 0.000 0.301 137 T C -2.006 172.486 174.700 -0.347 0.000 1.012 137 T CA 0.065 62.015 62.100 -0.250 0.000 1.151 137 T CB 1.249 70.068 68.868 -0.080 0.000 0.946 137 T HN 0.138 nan 8.240 nan 0.000 0.542 138 P HA 0.222 nan 4.420 nan 0.000 0.271 138 P C -0.559 176.554 177.300 -0.312 0.000 1.216 138 P CA -0.695 62.030 63.100 -0.625 0.000 0.771 138 P CB 0.450 31.187 31.700 -1.605 0.000 0.864 139 L N 5.131 126.196 121.223 -0.264 0.000 2.326 139 L HA 0.191 4.527 4.340 -0.006 0.000 0.278 139 L C 0.881 177.712 176.870 -0.066 0.000 1.092 139 L CA 0.238 55.010 54.840 -0.113 0.000 0.810 139 L CB 1.064 43.007 42.059 -0.194 0.000 1.153 139 L HN 0.291 nan 8.230 nan 0.000 0.439 140 V N -0.469 119.476 119.914 0.051 0.000 3.572 140 V HA 0.528 4.644 4.120 -0.006 0.000 0.260 140 V C 0.024 176.077 176.094 -0.069 0.000 1.324 140 V CA 0.409 62.725 62.300 0.026 0.000 1.068 140 V CB 0.439 32.353 31.823 0.152 0.000 0.837 140 V HN 0.796 nan 8.190 nan 0.000 0.450 141 D N -0.926 119.473 120.400 -0.002 0.000 2.648 141 D HA 0.614 5.250 4.640 -0.006 0.000 0.244 141 D C -1.620 174.718 176.300 0.063 0.000 1.244 141 D CA -0.259 53.679 54.000 -0.104 0.000 0.772 141 D CB 2.070 42.628 40.800 -0.404 0.000 1.379 141 D HN 0.218 nan 8.370 nan 0.000 0.428 142 L N 1.859 123.080 121.223 -0.004 0.000 2.410 142 L HA 0.598 4.934 4.340 -0.006 0.000 0.270 142 L C -0.345 176.530 176.870 0.008 0.000 0.983 142 L CA -0.688 54.192 54.840 0.067 0.000 0.822 142 L CB 2.013 44.084 42.059 0.019 0.000 1.285 142 L HN 0.206 nan 8.230 nan 0.000 0.409 143 K N 3.049 123.489 120.400 0.067 0.000 2.443 143 K HA 0.557 4.873 4.320 -0.006 0.000 0.251 143 K C -2.726 173.843 176.600 -0.051 0.000 0.972 143 K CA -1.810 54.456 56.287 -0.036 0.000 0.833 143 K CB 2.591 35.097 32.500 0.010 0.000 1.317 143 K HN 0.236 nan 8.250 nan 0.000 0.441 144 P HA -0.017 nan 4.420 nan 0.000 0.271 144 P C -0.871 176.395 177.300 -0.055 0.000 1.216 144 P CA -0.019 63.000 63.100 -0.135 0.000 0.771 144 P CB 0.512 32.023 31.700 -0.316 0.000 0.864 145 D N 2.254 122.674 120.400 0.034 0.000 2.472 145 D HA -0.034 4.603 4.640 -0.006 0.000 0.237 145 D C 1.616 177.986 176.300 0.117 0.000 1.141 145 D CA 0.052 54.089 54.000 0.062 0.000 0.875 145 D CB 0.687 41.522 40.800 0.057 0.000 1.192 145 D HN 0.187 nan 8.370 nan 0.000 0.450 146 R N 2.677 123.244 120.500 0.113 0.000 2.096 146 R HA -0.211 4.125 4.340 -0.006 0.000 0.240 146 R C 1.991 178.376 176.300 0.142 0.000 1.139 146 R CA 1.599 57.793 56.100 0.156 0.000 0.952 146 R CB -0.449 29.914 30.300 0.106 0.000 0.854 146 R HN 0.611 nan 8.270 nan 0.000 0.436 147 A N 0.448 123.323 122.820 0.093 0.000 2.019 147 A HA -0.204 4.113 4.320 -0.006 0.000 0.219 147 A C 1.922 179.552 177.584 0.076 0.000 1.164 147 A CA 1.516 53.593 52.037 0.068 0.000 0.644 147 A CB -0.251 18.776 19.000 0.046 0.000 0.805 147 A HN 0.434 nan 8.150 nan 0.000 0.449 148 E N -2.238 118.026 120.200 0.106 0.000 2.216 148 E HA 0.104 4.451 4.350 -0.006 0.000 0.192 148 E C 0.503 177.196 176.600 0.156 0.000 0.973 148 E CA -0.407 56.059 56.400 0.109 0.000 0.851 148 E CB 0.004 29.766 29.700 0.103 0.000 0.804 148 E HN 0.470 nan 8.360 nan 0.000 0.477 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 151 P CB 0.000 31.690 31.700 -0.016 0.000 0.726