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 3l0n_1_B DATA FIRST_RESID 0 DATA SEQUENCE ELSFGARAEL PRIHPVASKL LRLMQKKETN LCLSADVSLA RELLQLADAL DATA SEQUENCE GPSICMLKTH VDILNDFTLD VMKELITLAK CHEFLIFEDR KFADIGNTVK DATA SEQUENCE KQYEGGIFKI ASWADLVNAH VVPGSGVVKG LQEVGLPLHR GCLLIAEMSS DATA SEQUENCE TGSLATGDYT RAAVRMAEEH SEFVVGFISG SRVSMKPEFL HLTPGVQLEA DATA SEQUENCE GGDNLGQQYN SPQEVIGKRG SDIIIVGRGI ISAADRLEAA EMYRKAAWEA DATA SEQUENCE YLSRL 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.580 176.600 -0.033 0.000 1.382 0 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 0 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 1 L N 2.634 123.847 121.223 -0.015 0.000 2.334 1 L HA 0.642 4.985 4.340 0.005 0.000 0.273 1 L C 0.556 177.410 176.870 -0.027 0.000 1.013 1 L CA -1.227 53.608 54.840 -0.009 0.000 0.816 1 L CB 1.855 43.930 42.059 0.026 0.000 1.278 1 L HN 0.703 nan 8.230 nan 0.000 0.431 2 S N 0.534 116.222 115.700 -0.020 0.000 2.569 2 S HA 0.082 4.554 4.470 0.005 0.000 0.274 2 S C 1.044 175.679 174.600 0.059 0.000 1.353 2 S CA -0.142 58.065 58.200 0.011 0.000 1.023 2 S CB 0.173 63.422 63.200 0.081 0.000 0.876 2 S HN 0.466 nan 8.310 nan 0.000 0.540 3 F N 1.298 121.358 119.950 0.184 0.000 2.120 3 F HA -0.028 4.501 4.527 0.004 0.000 0.300 3 F C 2.780 178.639 175.800 0.097 0.000 1.095 3 F CA 1.130 59.178 58.000 0.080 0.000 1.249 3 F CB -1.002 38.010 39.000 0.020 0.000 0.995 3 F HN 0.806 nan 8.300 nan 0.000 0.480 4 G N -0.331 108.651 108.800 0.304 0.000 2.418 4 G HA2 -0.198 3.765 3.960 0.005 0.000 0.217 4 G HA3 -0.198 3.765 3.960 0.005 0.000 0.217 4 G C 1.836 176.819 174.900 0.140 0.000 1.158 4 G CA 0.799 46.021 45.100 0.203 0.000 0.771 4 G HN 0.446 nan 8.290 nan 0.000 0.545 5 A N 0.873 123.765 122.820 0.120 0.000 1.877 5 A HA -0.028 4.295 4.320 0.005 0.000 0.216 5 A C 2.420 180.053 177.584 0.081 0.000 1.186 5 A CA 1.695 53.782 52.037 0.083 0.000 0.620 5 A CB -0.431 18.605 19.000 0.061 0.000 0.822 5 A HN 0.347 nan 8.150 nan 0.000 0.443 6 R N -0.515 120.048 120.500 0.106 0.000 2.127 6 R HA -0.096 4.247 4.340 0.005 0.000 0.238 6 R C 2.318 178.666 176.300 0.080 0.000 1.134 6 R CA 1.060 57.219 56.100 0.099 0.000 0.975 6 R CB -0.456 29.933 30.300 0.148 0.000 0.865 6 R HN 0.530 nan 8.270 nan 0.000 0.447 7 A N 1.072 123.949 122.820 0.094 0.000 2.024 7 A HA -0.178 4.145 4.320 0.005 0.000 0.220 7 A C 1.431 179.042 177.584 0.045 0.000 1.164 7 A CA 1.352 53.430 52.037 0.069 0.000 0.643 7 A CB -0.135 18.913 19.000 0.081 0.000 0.806 7 A HN 0.346 nan 8.150 nan 0.000 0.451 8 E N -0.703 119.524 120.200 0.044 0.000 2.476 8 E HA 0.251 4.604 4.350 0.005 0.000 0.196 8 E C -0.542 176.069 176.600 0.018 0.000 1.029 8 E CA -0.491 55.926 56.400 0.029 0.000 0.896 8 E CB 0.102 29.821 29.700 0.032 0.000 1.012 8 E HN 0.532 nan 8.360 nan 0.000 0.475 9 L N 1.970 123.203 121.223 0.017 0.000 2.514 9 L HA -0.014 4.329 4.340 0.005 0.000 0.280 9 L C -1.349 175.516 176.870 -0.009 0.000 1.223 9 L CA -1.049 53.794 54.840 0.005 0.000 0.864 9 L CB 0.242 42.300 42.059 -0.002 0.000 1.118 9 L HN -0.108 nan 8.230 nan 0.000 0.494 10 P HA -0.173 nan 4.420 nan 0.000 0.216 10 P C 0.901 178.185 177.300 -0.027 0.000 1.154 10 P CA 1.579 64.671 63.100 -0.014 0.000 0.865 10 P CB 0.127 31.822 31.700 -0.009 0.000 0.789 11 R N -1.551 118.925 120.500 -0.040 0.000 2.334 11 R HA 0.177 4.520 4.340 0.005 0.000 0.220 11 R C 0.597 176.847 176.300 -0.083 0.000 0.917 11 R CA -0.552 55.512 56.100 -0.060 0.000 1.073 11 R CB -0.492 29.765 30.300 -0.072 0.000 1.056 11 R HN 0.212 nan 8.270 nan 0.000 0.506 12 I N 1.304 121.836 120.570 -0.064 0.000 2.692 12 I HA -0.108 4.065 4.170 0.005 0.000 0.284 12 I C 0.608 176.712 176.117 -0.021 0.000 1.159 12 I CA 0.049 61.316 61.300 -0.057 0.000 1.423 12 I CB 0.253 38.238 38.000 -0.026 0.000 1.380 12 I HN 0.101 nan 8.210 nan 0.000 0.580 13 H N 8.817 127.826 119.070 -0.102 0.000 2.652 13 H HA 0.185 4.744 4.556 0.005 0.000 0.349 13 H C -1.927 173.382 175.328 -0.032 0.000 1.099 13 H CA -1.571 54.439 56.048 -0.063 0.000 1.417 13 H CB 1.398 31.108 29.762 -0.087 0.000 1.457 13 H HN 0.445 nan 8.280 nan 0.000 0.568 14 P HA -0.177 nan 4.420 nan 0.000 0.217 14 P C 1.605 178.993 177.300 0.146 0.000 1.148 14 P CA 0.840 63.950 63.100 0.018 0.000 0.828 14 P CB 0.351 32.033 31.700 -0.031 0.000 0.783 15 V N -0.008 120.127 119.914 0.369 0.000 2.379 15 V HA -0.201 3.922 4.120 0.005 0.000 0.245 15 V C 2.482 178.623 176.094 0.078 0.000 1.044 15 V CA 2.121 64.540 62.300 0.199 0.000 1.036 15 V CB -1.746 30.154 31.823 0.129 0.000 0.664 15 V HN 0.098 nan 8.190 nan 0.000 0.453 16 A N -0.573 122.291 122.820 0.072 0.000 1.933 16 A HA -0.224 4.099 4.320 0.005 0.000 0.218 16 A C 2.556 180.149 177.584 0.015 0.000 1.175 16 A CA 2.169 54.201 52.037 -0.008 0.000 0.628 16 A CB -0.763 18.213 19.000 -0.040 0.000 0.814 16 A HN 0.463 nan 8.150 nan 0.000 0.444 17 S N -0.579 115.146 115.700 0.041 0.000 2.368 17 S HA -0.207 4.266 4.470 0.005 0.000 0.225 17 S C 2.126 176.746 174.600 0.034 0.000 1.030 17 S CA 1.908 60.130 58.200 0.036 0.000 0.999 17 S CB -0.323 62.896 63.200 0.032 0.000 0.844 17 S HN 0.601 nan 8.310 nan 0.000 0.459 18 K N 0.002 120.423 120.400 0.035 0.000 2.063 18 K HA -0.139 4.184 4.320 0.005 0.000 0.208 18 K C 2.125 178.736 176.600 0.018 0.000 1.048 18 K CA 1.587 57.891 56.287 0.028 0.000 0.928 18 K CB -0.350 32.169 32.500 0.032 0.000 0.713 18 K HN 0.352 nan 8.250 nan 0.000 0.442 19 L N 1.456 122.682 121.223 0.005 0.000 2.017 19 L HA -0.130 4.212 4.340 0.005 0.000 0.208 19 L C 2.009 178.855 176.870 -0.039 0.000 1.073 19 L CA 1.515 56.343 54.840 -0.021 0.000 0.745 19 L CB -0.466 41.563 42.059 -0.051 0.000 0.894 19 L HN 0.222 nan 8.230 nan 0.000 0.432 20 L N -0.933 120.277 121.223 -0.023 0.000 2.083 20 L HA -0.206 4.137 4.340 0.005 0.000 0.209 20 L C 2.790 179.696 176.870 0.060 0.000 1.083 20 L CA 1.192 56.032 54.840 0.001 0.000 0.752 20 L CB -0.453 41.647 42.059 0.068 0.000 0.899 20 L HN 0.261 nan 8.230 nan 0.000 0.433 21 R N 0.113 120.647 120.500 0.057 0.000 2.073 21 R HA -0.192 4.151 4.340 0.005 0.000 0.234 21 R C 2.263 178.597 176.300 0.057 0.000 1.134 21 R CA 1.783 57.925 56.100 0.069 0.000 0.952 21 R CB -0.695 29.634 30.300 0.050 0.000 0.850 21 R HN 0.328 nan 8.270 nan 0.000 0.433 22 L N -1.512 119.728 121.223 0.029 0.000 2.141 22 L HA -0.009 4.334 4.340 0.005 0.000 0.209 22 L C 2.201 179.070 176.870 -0.002 0.000 1.094 22 L CA 1.540 56.391 54.840 0.018 0.000 0.763 22 L CB -0.617 41.455 42.059 0.021 0.000 0.908 22 L HN 0.007 nan 8.230 nan 0.000 0.437 23 M N -0.378 119.210 119.600 -0.021 0.000 2.067 23 M HA -0.212 4.271 4.480 0.005 0.000 0.260 23 M C 2.514 178.863 176.300 0.082 0.000 1.069 23 M CA 2.110 57.379 55.300 -0.051 0.000 1.117 23 M CB -0.426 32.018 32.600 -0.261 0.000 1.334 23 M HN 0.378 nan 8.290 nan 0.000 0.407 24 Q N 0.842 120.788 119.800 0.243 0.000 2.014 24 Q HA -0.238 4.105 4.340 0.005 0.000 0.207 24 Q C 1.917 178.008 176.000 0.151 0.000 0.993 24 Q CA 2.123 58.145 55.803 0.364 0.000 0.850 24 Q CB -0.237 28.693 28.738 0.320 0.000 0.916 24 Q HN 0.324 nan 8.270 nan 0.000 0.417 25 K N -0.259 120.186 120.400 0.076 0.000 2.044 25 K HA -0.199 4.124 4.320 0.005 0.000 0.210 25 K C 1.550 178.120 176.600 -0.050 0.000 1.049 25 K CA 1.816 58.117 56.287 0.023 0.000 0.927 25 K CB -0.011 32.502 32.500 0.023 0.000 0.713 25 K HN 0.102 nan 8.250 nan 0.000 0.443 26 K N 0.125 120.463 120.400 -0.103 0.000 2.393 26 K HA 0.038 4.361 4.320 0.005 0.000 0.193 26 K C -0.520 175.876 176.600 -0.340 0.000 1.026 26 K CA 0.241 56.435 56.287 -0.155 0.000 1.064 26 K CB 0.528 32.971 32.500 -0.096 0.000 0.833 26 K HN 0.183 nan 8.250 nan 0.000 0.521 27 E N 1.044 120.880 120.200 -0.607 0.000 2.271 27 E HA -0.186 4.167 4.350 0.005 0.000 0.223 27 E C -0.700 175.205 176.600 -1.159 0.000 1.223 27 E CA 0.527 56.043 56.400 -1.473 0.000 0.704 27 E CB -1.534 27.490 29.700 -1.127 0.000 1.194 27 E HN 0.170 nan 8.360 nan 0.000 0.375 28 T N 0.741 114.918 114.554 -0.629 0.000 2.971 28 T HA 0.407 4.760 4.350 0.005 0.000 0.304 28 T C -0.591 174.143 174.700 0.057 0.000 1.038 28 T CA -0.619 61.393 62.100 -0.146 0.000 1.007 28 T CB 0.830 69.633 68.868 -0.109 0.000 1.055 28 T HN 0.258 nan 8.240 nan 0.000 0.451 29 N N 4.702 123.529 118.700 0.211 0.000 2.497 29 N HA 0.214 4.957 4.740 0.005 0.000 0.284 29 N C -0.779 174.779 175.510 0.081 0.000 1.459 29 N CA -0.519 52.578 53.050 0.079 0.000 0.899 29 N CB 0.275 38.816 38.487 0.090 0.000 1.316 29 N HN 0.401 nan 8.380 nan 0.000 0.500 30 L N 0.560 121.819 121.223 0.060 0.000 2.296 30 L HA 0.532 4.875 4.340 0.005 0.000 0.286 30 L C -0.890 175.977 176.870 -0.005 0.000 1.023 30 L CA -0.973 53.895 54.840 0.047 0.000 0.812 30 L CB 1.334 43.427 42.059 0.056 0.000 1.223 30 L HN 0.296 nan 8.230 nan 0.000 0.421 31 C N 6.703 126.000 119.300 -0.005 0.000 2.264 31 C HA 0.542 5.005 4.460 0.005 0.000 0.324 31 C C -0.027 174.924 174.990 -0.065 0.000 1.267 31 C CA -1.059 57.947 59.018 -0.019 0.000 1.618 31 C CB -0.233 27.535 27.740 0.048 0.000 2.278 31 C HN 0.875 nan 8.230 nan 0.000 0.499 32 L N 6.033 127.184 121.223 -0.121 0.000 2.410 32 L HA 0.296 4.639 4.340 0.005 0.000 0.273 32 L C 0.643 177.430 176.870 -0.138 0.000 1.144 32 L CA 0.982 55.734 54.840 -0.147 0.000 0.863 32 L CB 1.105 43.051 42.059 -0.188 0.000 1.140 32 L HN 0.767 nan 8.230 nan 0.000 0.463 33 S N 4.826 120.449 115.700 -0.130 0.000 2.642 33 S HA 0.515 4.988 4.470 0.005 0.000 0.309 33 S C 0.489 175.020 174.600 -0.115 0.000 1.125 33 S CA -0.425 57.692 58.200 -0.137 0.000 1.055 33 S CB -0.233 62.903 63.200 -0.107 0.000 1.157 33 S HN 0.870 nan 8.310 nan 0.000 0.513 34 A N 4.471 127.216 122.820 -0.126 0.000 3.026 34 A HA 0.207 4.530 4.320 0.005 0.000 0.272 34 A C -0.025 177.526 177.584 -0.055 0.000 1.782 34 A CA -0.365 51.617 52.037 -0.091 0.000 1.451 34 A CB -0.361 18.583 19.000 -0.093 0.000 1.081 34 A HN 0.705 nan 8.150 nan 0.000 0.611 35 D N 1.756 122.139 120.400 -0.029 0.000 2.563 35 D HA 0.322 4.965 4.640 0.005 0.000 0.222 35 D C 0.111 176.416 176.300 0.007 0.000 1.145 35 D CA 0.397 54.409 54.000 0.020 0.000 1.001 35 D CB 0.508 41.336 40.800 0.047 0.000 1.049 35 D HN 0.375 nan 8.370 nan 0.000 0.515 36 V N -1.484 118.432 119.914 0.002 0.000 3.040 36 V HA 0.600 4.723 4.120 0.005 0.000 0.312 36 V C 0.894 176.992 176.094 0.008 0.000 1.115 36 V CA -0.892 61.408 62.300 0.000 0.000 0.998 36 V CB 1.961 33.779 31.823 -0.008 0.000 1.042 36 V HN 0.139 nan 8.190 nan 0.000 0.433 37 S N 1.573 117.279 115.700 0.010 0.000 2.540 37 S HA 0.434 4.907 4.470 0.005 0.000 0.218 37 S C 0.225 174.840 174.600 0.024 0.000 0.977 37 S CA -0.154 58.058 58.200 0.020 0.000 0.918 37 S CB -0.413 62.797 63.200 0.018 0.000 0.806 37 S HN 0.623 nan 8.310 nan 0.000 0.496 38 L N 1.528 122.760 121.223 0.015 0.000 2.307 38 L HA 0.630 4.972 4.340 0.005 0.000 0.284 38 L C 1.331 178.204 176.870 0.005 0.000 1.023 38 L CA -0.584 54.264 54.840 0.012 0.000 0.810 38 L CB 1.569 43.631 42.059 0.006 0.000 1.231 38 L HN 0.191 nan 8.230 nan 0.000 0.423 39 A N 2.995 125.818 122.820 0.004 0.000 1.902 39 A HA -0.200 4.123 4.320 0.005 0.000 0.217 39 A C 2.230 179.803 177.584 -0.017 0.000 1.181 39 A CA 1.658 53.687 52.037 -0.014 0.000 0.623 39 A CB -0.327 18.654 19.000 -0.032 0.000 0.818 39 A HN 0.861 nan 8.150 nan 0.000 0.443 40 R N 0.216 120.708 120.500 -0.013 0.000 2.096 40 R HA -0.145 4.198 4.340 0.005 0.000 0.235 40 R C 2.031 178.327 176.300 -0.007 0.000 1.127 40 R CA 2.089 58.183 56.100 -0.010 0.000 0.968 40 R CB -0.473 29.822 30.300 -0.008 0.000 0.861 40 R HN 0.692 nan 8.270 nan 0.000 0.440 41 E N -0.479 119.717 120.200 -0.007 0.000 2.072 41 E HA -0.178 4.175 4.350 0.005 0.000 0.191 41 E C 1.800 178.392 176.600 -0.012 0.000 0.985 41 E CA 1.100 57.495 56.400 -0.008 0.000 0.801 41 E CB -0.150 29.545 29.700 -0.008 0.000 0.750 41 E HN 0.279 nan 8.360 nan 0.000 0.452 42 L N 0.996 122.211 121.223 -0.013 0.000 2.013 42 L HA -0.210 4.133 4.340 0.005 0.000 0.212 42 L C 2.087 178.954 176.870 -0.006 0.000 1.073 42 L CA 1.762 56.592 54.840 -0.017 0.000 0.753 42 L CB -0.454 41.593 42.059 -0.021 0.000 0.890 42 L HN 0.226 nan 8.230 nan 0.000 0.432 43 L N -1.285 119.938 121.223 -0.000 0.000 2.156 43 L HA -0.158 4.185 4.340 0.005 0.000 0.208 43 L C 2.595 179.483 176.870 0.030 0.000 1.095 43 L CA 0.989 55.841 54.840 0.020 0.000 0.770 43 L CB -0.485 41.578 42.059 0.006 0.000 0.914 43 L HN 0.414 nan 8.230 nan 0.000 0.439 44 Q N -0.133 119.674 119.800 0.013 0.000 2.123 44 Q HA -0.130 4.213 4.340 0.005 0.000 0.199 44 Q C 2.365 178.366 176.000 0.002 0.000 0.966 44 Q CA 1.067 56.877 55.803 0.012 0.000 0.845 44 Q CB -0.025 28.715 28.738 0.003 0.000 0.907 44 Q HN 0.488 nan 8.270 nan 0.000 0.439 45 L N 0.265 121.480 121.223 -0.014 0.000 2.017 45 L HA -0.199 4.144 4.340 0.005 0.000 0.208 45 L C 2.545 179.384 176.870 -0.051 0.000 1.073 45 L CA 1.152 55.968 54.840 -0.040 0.000 0.745 45 L CB -0.625 41.402 42.059 -0.054 0.000 0.894 45 L HN 0.207 nan 8.230 nan 0.000 0.432 46 A N -0.360 122.450 122.820 -0.017 0.000 1.940 46 A HA -0.298 4.025 4.320 0.005 0.000 0.219 46 A C 2.006 179.670 177.584 0.135 0.000 1.176 46 A CA 2.258 54.316 52.037 0.035 0.000 0.631 46 A CB -0.614 18.487 19.000 0.167 0.000 0.814 46 A HN 0.457 nan 8.150 nan 0.000 0.446 47 D N -0.447 120.028 120.400 0.125 0.000 2.103 47 D HA 0.042 4.685 4.640 0.005 0.000 0.199 47 D C 2.072 178.341 176.300 -0.051 0.000 0.978 47 D CA 1.557 55.656 54.000 0.165 0.000 0.829 47 D CB -0.255 40.644 40.800 0.164 0.000 0.981 47 D HN 0.303 nan 8.370 nan 0.000 0.464 48 A N -0.410 122.381 122.820 -0.048 0.000 1.968 48 A HA -0.001 4.322 4.320 0.005 0.000 0.217 48 A C 1.993 179.497 177.584 -0.134 0.000 1.169 48 A CA 0.822 52.810 52.037 -0.081 0.000 0.638 48 A CB -0.330 18.644 19.000 -0.044 0.000 0.812 48 A HN 0.301 nan 8.150 nan 0.000 0.446 49 L N -0.776 120.361 121.223 -0.142 0.000 2.554 49 L HA 0.214 4.557 4.340 0.005 0.000 0.225 49 L C 2.464 179.213 176.870 -0.201 0.000 1.104 49 L CA 0.960 55.708 54.840 -0.154 0.000 0.866 49 L CB -0.603 41.368 42.059 -0.146 0.000 1.047 49 L HN 0.349 nan 8.230 nan 0.000 0.468 50 G N 1.028 109.685 108.800 -0.238 0.000 2.513 50 G HA2 -0.236 3.727 3.960 0.005 0.000 0.219 50 G HA3 -0.236 3.727 3.960 0.005 0.000 0.219 50 G C -0.659 174.219 174.900 -0.036 0.000 1.160 50 G CA 0.821 45.867 45.100 -0.091 0.000 0.767 50 G HN 0.294 nan 8.290 nan 0.000 0.571 51 P HA 0.046 nan 4.420 nan 0.000 0.222 51 P C 1.805 179.077 177.300 -0.046 0.000 1.147 51 P CA 1.144 64.210 63.100 -0.057 0.000 0.790 51 P CB 0.179 31.830 31.700 -0.082 0.000 0.780 52 S N -0.800 114.856 115.700 -0.073 0.000 2.548 52 S HA 0.139 4.611 4.470 0.005 0.000 0.215 52 S C 1.008 175.571 174.600 -0.061 0.000 0.976 52 S CA -0.083 58.078 58.200 -0.065 0.000 0.908 52 S CB -0.516 62.648 63.200 -0.060 0.000 0.781 52 S HN 0.189 nan 8.310 nan 0.000 0.519 53 I N -1.509 119.020 120.570 -0.068 0.000 2.646 53 I HA 0.462 4.635 4.170 0.005 0.000 0.299 53 I C 1.037 177.149 176.117 -0.008 0.000 1.036 53 I CA -1.222 60.029 61.300 -0.082 0.000 1.074 53 I CB 1.620 39.492 38.000 -0.213 0.000 1.258 53 I HN 0.104 nan 8.210 nan 0.000 0.430 54 C N 3.100 122.396 119.300 -0.006 0.000 2.634 54 C HA 0.494 4.957 4.460 0.005 0.000 0.268 54 C C 0.504 175.560 174.990 0.109 0.000 1.322 54 C CA -0.215 58.827 59.018 0.040 0.000 1.737 54 C CB -0.589 27.130 27.740 -0.034 0.000 1.976 54 C HN 0.877 nan 8.230 nan 0.000 0.547 55 M N 0.418 120.048 119.600 0.049 0.000 2.490 55 M HA 0.520 5.003 4.480 0.005 0.000 0.286 55 M C -2.453 173.801 176.300 -0.077 0.000 1.185 55 M CA -0.602 54.755 55.300 0.094 0.000 0.912 55 M CB 1.987 34.650 32.600 0.104 0.000 1.744 55 M HN 0.244 nan 8.290 nan 0.000 0.494 56 L N 3.998 125.200 121.223 -0.036 0.000 2.343 56 L HA 0.579 4.922 4.340 0.005 0.000 0.278 56 L C -1.114 175.756 176.870 0.000 0.000 0.996 56 L CA -0.386 54.368 54.840 -0.144 0.000 0.831 56 L CB 1.348 43.234 42.059 -0.289 0.000 1.232 56 L HN 0.733 nan 8.230 nan 0.000 0.413 57 K N 3.382 123.722 120.400 -0.099 0.000 2.183 57 K HA 0.497 4.820 4.320 0.005 0.000 0.274 57 K C -0.576 175.839 176.600 -0.307 0.000 1.009 57 K CA -0.406 55.714 56.287 -0.278 0.000 0.888 57 K CB 1.120 33.359 32.500 -0.436 0.000 1.078 57 K HN 0.686 nan 8.250 nan 0.000 0.459 58 T N 0.349 114.709 114.554 -0.324 0.000 2.918 58 T HA 0.340 4.693 4.350 0.005 0.000 0.286 58 T C -0.414 174.044 174.700 -0.403 0.000 1.026 58 T CA -0.867 61.093 62.100 -0.234 0.000 1.031 58 T CB 1.154 70.008 68.868 -0.023 0.000 1.046 58 T HN 0.531 nan 8.240 nan 0.000 0.479 59 H N 2.096 121.076 119.070 -0.151 0.000 2.645 59 H HA 0.318 4.876 4.556 0.004 0.000 0.257 59 H C 0.967 176.180 175.328 -0.191 0.000 1.269 59 H CA -0.529 55.413 56.048 -0.175 0.000 1.409 59 H CB 1.350 31.021 29.762 -0.152 0.000 1.434 59 H HN 0.547 nan 8.280 nan 0.000 0.505 60 V N 2.526 122.339 119.914 -0.168 0.000 2.688 60 V HA -0.211 3.912 4.120 0.005 0.000 0.256 60 V C 1.690 177.484 176.094 -0.501 0.000 1.084 60 V CA 2.321 64.405 62.300 -0.360 0.000 1.103 60 V CB -0.060 31.443 31.823 -0.534 0.000 0.688 60 V HN 0.684 nan 8.190 nan 0.000 0.480 61 D N 0.323 120.475 120.400 -0.414 0.000 2.363 61 D HA -0.110 4.533 4.640 0.005 0.000 0.220 61 D C 1.580 177.879 176.300 -0.002 0.000 0.994 61 D CA 1.158 55.074 54.000 -0.140 0.000 0.890 61 D CB -0.403 40.380 40.800 -0.028 0.000 0.906 61 D HN 0.708 nan 8.370 nan 0.000 0.530 62 I N -2.696 117.859 120.570 -0.025 0.000 3.956 62 I HA 0.240 4.413 4.170 0.005 0.000 0.333 62 I C 0.107 176.247 176.117 0.038 0.000 1.302 62 I CA -0.570 60.733 61.300 0.005 0.000 1.122 62 I CB 0.106 38.092 38.000 -0.023 0.000 1.013 62 I HN -0.228 nan 8.210 nan 0.000 0.405 63 L N 2.909 124.167 121.223 0.059 0.000 2.385 63 L HA 0.268 4.611 4.340 0.005 0.000 0.281 63 L C 1.040 177.994 176.870 0.140 0.000 1.106 63 L CA 0.462 55.361 54.840 0.099 0.000 0.856 63 L CB 0.053 42.196 42.059 0.140 0.000 1.186 63 L HN 0.125 nan 8.230 nan 0.000 0.453 64 N N 1.941 120.699 118.700 0.096 0.000 2.309 64 N HA -0.102 4.641 4.740 0.005 0.000 0.182 64 N C 0.075 175.649 175.510 0.108 0.000 1.018 64 N CA 1.101 54.206 53.050 0.091 0.000 0.876 64 N CB 0.013 38.533 38.487 0.055 0.000 0.972 64 N HN 0.722 nan 8.380 nan 0.000 0.434 65 D N -1.044 119.421 120.400 0.108 0.000 2.891 65 D HA 0.010 4.653 4.640 0.005 0.000 0.312 65 D C -0.269 176.090 176.300 0.099 0.000 1.354 65 D CA -0.754 53.297 54.000 0.086 0.000 0.838 65 D CB -1.263 39.557 40.800 0.034 0.000 1.117 65 D HN -0.003 nan 8.370 nan 0.000 0.473 66 F N 2.771 122.755 119.950 0.058 0.000 2.608 66 F HA 0.304 4.835 4.527 0.006 0.000 0.380 66 F C 0.356 176.191 175.800 0.059 0.000 1.083 66 F CA 0.345 58.389 58.000 0.072 0.000 1.266 66 F CB 0.635 39.759 39.000 0.207 0.000 1.076 66 F HN 0.093 nan 8.300 nan 0.000 0.574 67 T N 3.622 117.619 114.554 -0.928 0.000 2.883 67 T HA 0.389 4.742 4.350 0.005 0.000 0.296 67 T C 0.704 174.705 174.700 -1.164 0.000 1.117 67 T CA -0.951 60.633 62.100 -0.860 0.000 1.006 67 T CB 1.318 69.981 68.868 -0.341 0.000 1.191 67 T HN 0.653 nan 8.240 nan 0.000 0.508 68 L N 0.366 121.232 121.223 -0.596 0.000 2.191 68 L HA 0.014 4.357 4.340 0.005 0.000 0.212 68 L C 2.381 179.095 176.870 -0.260 0.000 1.103 68 L CA 1.434 56.091 54.840 -0.305 0.000 0.769 68 L CB -0.502 41.554 42.059 -0.004 0.000 0.908 68 L HN 0.819 nan 8.230 nan 0.000 0.438 69 D N -0.400 119.860 120.400 -0.233 0.000 2.149 69 D HA -0.171 4.472 4.640 0.005 0.000 0.198 69 D C 2.149 178.331 176.300 -0.196 0.000 0.990 69 D CA 1.003 54.902 54.000 -0.168 0.000 0.839 69 D CB 0.176 40.897 40.800 -0.132 0.000 0.948 69 D HN 0.021 nan 8.370 nan 0.000 0.460 70 V N 0.384 120.128 119.914 -0.284 0.000 2.332 70 V HA -0.270 3.853 4.120 0.005 0.000 0.248 70 V C 2.328 178.269 176.094 -0.256 0.000 1.055 70 V CA 1.356 63.505 62.300 -0.251 0.000 1.038 70 V CB -0.423 31.226 31.823 -0.292 0.000 0.651 70 V HN 0.317 nan 8.190 nan 0.000 0.450 71 M N -0.134 119.245 119.600 -0.368 0.000 2.175 71 M HA -0.135 4.348 4.480 0.005 0.000 0.264 71 M C 2.087 178.280 176.300 -0.177 0.000 1.063 71 M CA 1.508 56.574 55.300 -0.390 0.000 1.119 71 M CB -1.383 30.780 32.600 -0.728 0.000 1.377 71 M HN 0.371 nan 8.290 nan 0.000 0.415 72 K N 0.556 120.881 120.400 -0.125 0.000 2.020 72 K HA -0.263 4.060 4.320 0.005 0.000 0.212 72 K C 2.040 178.608 176.600 -0.052 0.000 1.050 72 K CA 2.058 58.312 56.287 -0.056 0.000 0.929 72 K CB -0.070 32.400 32.500 -0.050 0.000 0.714 72 K HN 0.107 nan 8.250 nan 0.000 0.443 73 E N 0.844 121.002 120.200 -0.070 0.000 2.077 73 E HA -0.180 4.173 4.350 0.005 0.000 0.193 73 E C 1.911 178.494 176.600 -0.029 0.000 0.989 73 E CA 1.039 57.409 56.400 -0.049 0.000 0.800 73 E CB -0.339 29.329 29.700 -0.053 0.000 0.746 73 E HN 0.337 nan 8.360 nan 0.000 0.452 74 L N 0.221 121.422 121.223 -0.036 0.000 2.046 74 L HA -0.092 4.251 4.340 0.005 0.000 0.208 74 L C 2.231 179.112 176.870 0.018 0.000 1.077 74 L CA 1.587 56.438 54.840 0.019 0.000 0.747 74 L CB -0.402 41.654 42.059 -0.005 0.000 0.896 74 L HN 0.242 nan 8.230 nan 0.000 0.432 75 I N -1.155 119.414 120.570 -0.000 0.000 2.208 75 I HA -0.335 3.838 4.170 0.005 0.000 0.245 75 I C 2.230 178.304 176.117 -0.071 0.000 1.097 75 I CA 1.733 63.026 61.300 -0.011 0.000 1.363 75 I CB -0.675 37.346 38.000 0.034 0.000 1.051 75 I HN 0.281 nan 8.210 nan 0.000 0.413 76 T N 1.257 115.775 114.554 -0.059 0.000 2.720 76 T HA -0.163 4.190 4.350 0.005 0.000 0.268 76 T C 1.923 176.548 174.700 -0.125 0.000 1.037 76 T CA 1.362 63.413 62.100 -0.081 0.000 1.144 76 T CB -0.318 68.515 68.868 -0.059 0.000 0.864 76 T HN 0.250 nan 8.240 nan 0.000 0.444 77 L N 0.621 121.792 121.223 -0.085 0.000 2.056 77 L HA -0.062 4.281 4.340 0.005 0.000 0.207 77 L C 3.071 179.777 176.870 -0.275 0.000 1.078 77 L CA 1.161 55.962 54.840 -0.064 0.000 0.749 77 L CB -0.705 41.447 42.059 0.155 0.000 0.901 77 L HN 0.238 nan 8.230 nan 0.000 0.433 78 A N 0.232 122.738 122.820 -0.523 0.000 1.908 78 A HA -0.241 4.082 4.320 0.005 0.000 0.218 78 A C 2.332 179.534 177.584 -0.636 0.000 1.181 78 A CA 1.845 53.156 52.037 -1.211 0.000 0.627 78 A CB -0.354 18.230 19.000 -0.693 0.000 0.818 78 A HN 0.344 nan 8.150 nan 0.000 0.445 79 K N -1.114 119.082 120.400 -0.339 0.000 2.025 79 K HA -0.125 4.198 4.320 0.005 0.000 0.207 79 K C 2.207 178.684 176.600 -0.205 0.000 1.049 79 K CA 1.197 57.357 56.287 -0.212 0.000 0.933 79 K CB -0.592 31.825 32.500 -0.139 0.000 0.714 79 K HN 0.584 nan 8.250 nan 0.000 0.438 80 C N 1.137 120.281 119.300 -0.259 0.000 2.413 80 C HA -0.137 4.326 4.460 0.005 0.000 0.276 80 C C 2.375 177.187 174.990 -0.296 0.000 1.236 80 C CA 0.920 59.745 59.018 -0.322 0.000 1.735 80 C CB -0.861 26.579 27.740 -0.501 0.000 2.031 80 C HN 0.435 nan 8.230 nan 0.000 0.474 81 H N -0.104 118.913 119.070 -0.089 0.000 2.575 81 H HA 0.211 4.770 4.556 0.005 0.000 0.267 81 H C 0.287 175.621 175.328 0.010 0.000 0.966 81 H CA 0.668 56.721 56.048 0.009 0.000 1.165 81 H CB -0.266 29.593 29.762 0.160 0.000 1.433 81 H HN 0.652 nan 8.280 nan 0.000 0.544 82 E N 0.301 120.488 120.200 -0.022 0.000 2.442 82 E HA -0.186 4.167 4.350 0.005 0.000 0.177 82 E C -1.039 175.615 176.600 0.090 0.000 1.505 82 E CA 0.325 56.712 56.400 -0.022 0.000 0.662 82 E CB -1.914 27.799 29.700 0.022 0.000 1.117 82 E HN 0.348 nan 8.360 nan 0.000 0.375 83 F N -1.453 118.529 119.950 0.053 0.000 2.643 83 F HA 0.731 5.261 4.527 0.005 0.000 0.314 83 F C -0.651 175.180 175.800 0.052 0.000 1.096 83 F CA -1.581 56.444 58.000 0.041 0.000 0.953 83 F CB 1.018 40.043 39.000 0.042 0.000 1.345 83 F HN -0.062 nan 8.300 nan 0.000 0.468 84 L N 2.301 123.718 121.223 0.323 0.000 2.399 84 L HA 0.525 4.868 4.340 0.005 0.000 0.265 84 L C -0.379 176.722 176.870 0.384 0.000 1.089 84 L CA -0.954 54.030 54.840 0.239 0.000 0.802 84 L CB 1.639 43.782 42.059 0.140 0.000 1.180 84 L HN 0.594 nan 8.230 nan 0.000 0.454 85 I N 1.908 122.669 120.570 0.318 0.000 2.336 85 I HA 0.216 4.389 4.170 0.005 0.000 0.292 85 I C -0.877 175.457 176.117 0.362 0.000 0.991 85 I CA -0.250 61.274 61.300 0.373 0.000 1.227 85 I CB 1.461 39.707 38.000 0.411 0.000 1.366 85 I HN 0.305 nan 8.210 nan 0.000 0.466 86 F N 7.023 127.055 119.950 0.137 0.000 2.434 86 F HA 0.429 4.958 4.527 0.004 0.000 0.355 86 F C -0.152 175.672 175.800 0.040 0.000 1.115 86 F CA -1.499 56.531 58.000 0.049 0.000 1.010 86 F CB 1.035 40.030 39.000 -0.008 0.000 1.234 86 F HN 0.382 nan 8.300 nan 0.000 0.439 87 E N 3.924 124.227 120.200 0.171 0.000 2.105 87 E HA 0.117 4.470 4.350 0.005 0.000 0.285 87 E C -0.750 175.689 176.600 -0.268 0.000 1.055 87 E CA 0.067 56.424 56.400 -0.072 0.000 0.843 87 E CB 0.441 30.121 29.700 -0.032 0.000 1.067 87 E HN 0.495 nan 8.360 nan 0.000 0.398 88 D N 3.958 123.998 120.400 -0.600 0.000 2.845 88 D HA 0.053 4.696 4.640 0.005 0.000 0.235 88 D C 0.721 176.872 176.300 -0.248 0.000 1.158 88 D CA -0.103 53.542 54.000 -0.591 0.000 0.990 88 D CB -0.002 40.234 40.800 -0.940 0.000 1.094 88 D HN 0.335 nan 8.370 nan 0.000 0.486 89 R N 1.719 122.049 120.500 -0.283 0.000 2.200 89 R HA 0.083 4.426 4.340 0.005 0.000 0.208 89 R C 0.366 176.417 176.300 -0.415 0.000 1.033 89 R CA 0.459 56.299 56.100 -0.433 0.000 1.000 89 R CB -0.230 29.545 30.300 -0.875 0.000 0.906 89 R HN 0.107 nan 8.270 nan 0.000 0.462 90 K N 0.836 121.058 120.400 -0.297 0.000 3.451 90 K HA -0.193 4.130 4.320 0.005 0.000 0.273 90 K C -1.022 175.498 176.600 -0.132 0.000 0.944 90 K CA 0.472 56.627 56.287 -0.221 0.000 0.734 90 K CB -1.913 30.480 32.500 -0.179 0.000 1.437 90 K HN 0.106 nan 8.250 nan 0.000 0.454 91 F N 0.666 120.598 119.950 -0.030 0.000 2.623 91 F HA -0.030 4.499 4.527 0.004 0.000 0.383 91 F C 1.358 177.192 175.800 0.056 0.000 1.077 91 F CA 1.052 59.052 58.000 0.000 0.000 1.268 91 F CB 0.588 39.555 39.000 -0.055 0.000 1.053 91 F HN 0.374 nan 8.300 nan 0.000 0.571 92 A N 2.170 125.147 122.820 0.261 0.000 2.816 92 A HA 0.265 4.588 4.320 0.005 0.000 0.208 92 A C -0.573 177.100 177.584 0.148 0.000 0.896 92 A CA -0.415 51.753 52.037 0.218 0.000 1.183 92 A CB -0.205 18.953 19.000 0.262 0.000 1.249 92 A HN 0.605 nan 8.150 nan 0.000 0.484 93 D N -0.057 120.427 120.400 0.140 0.000 2.614 93 D HA 0.487 5.130 4.640 0.005 0.000 0.264 93 D C 0.316 176.657 176.300 0.068 0.000 1.092 93 D CA -0.412 53.646 54.000 0.097 0.000 1.071 93 D CB 1.707 42.571 40.800 0.108 0.000 1.443 93 D HN 0.464 nan 8.370 nan 0.000 0.528 94 I N -1.156 119.443 120.570 0.048 0.000 2.872 94 I HA 0.252 4.425 4.170 0.005 0.000 0.291 94 I C 1.479 177.606 176.117 0.017 0.000 1.216 94 I CA -0.099 61.218 61.300 0.028 0.000 1.424 94 I CB 0.493 38.505 38.000 0.022 0.000 1.351 94 I HN 0.396 nan 8.210 nan 0.000 0.592 95 G N 3.833 112.632 108.800 -0.002 0.000 2.505 95 G HA2 -0.392 3.571 3.960 0.005 0.000 0.220 95 G HA3 -0.392 3.571 3.960 0.005 0.000 0.220 95 G C 1.277 176.165 174.900 -0.020 0.000 1.145 95 G CA 1.504 46.589 45.100 -0.024 0.000 0.761 95 G HN 0.899 nan 8.290 nan 0.000 0.571 96 N N -0.310 118.386 118.700 -0.007 0.000 2.166 96 N HA -0.080 4.663 4.740 0.005 0.000 0.186 96 N C 2.218 177.733 175.510 0.009 0.000 1.019 96 N CA 1.938 54.987 53.050 -0.002 0.000 0.856 96 N CB -0.192 38.296 38.487 0.002 0.000 0.993 96 N HN 0.263 nan 8.380 nan 0.000 0.426 97 T N -0.507 114.061 114.554 0.023 0.000 2.770 97 T HA -0.081 4.272 4.350 0.005 0.000 0.258 97 T C 2.001 176.739 174.700 0.062 0.000 1.039 97 T CA 1.453 63.581 62.100 0.047 0.000 1.143 97 T CB -0.476 68.428 68.868 0.059 0.000 0.866 97 T HN 0.284 nan 8.240 nan 0.000 0.428 98 V N 1.047 120.990 119.914 0.049 0.000 2.490 98 V HA -0.111 4.012 4.120 0.005 0.000 0.250 98 V C 2.289 178.337 176.094 -0.077 0.000 1.061 98 V CA 1.930 64.240 62.300 0.017 0.000 1.064 98 V CB -0.855 30.936 31.823 -0.053 0.000 0.670 98 V HN 0.364 nan 8.190 nan 0.000 0.461 99 K N 0.792 121.162 120.400 -0.049 0.000 2.074 99 K HA -0.254 4.069 4.320 0.005 0.000 0.209 99 K C 2.262 178.874 176.600 0.019 0.000 1.048 99 K CA 2.328 58.599 56.287 -0.026 0.000 0.926 99 K CB -0.183 32.297 32.500 -0.033 0.000 0.713 99 K HN 0.605 nan 8.250 nan 0.000 0.444 100 K N -0.009 120.414 120.400 0.039 0.000 2.116 100 K HA -0.085 4.238 4.320 0.005 0.000 0.203 100 K C 2.289 178.960 176.600 0.118 0.000 1.052 100 K CA 1.149 57.471 56.287 0.058 0.000 0.952 100 K CB 0.024 32.553 32.500 0.049 0.000 0.729 100 K HN 0.243 nan 8.250 nan 0.000 0.446 101 Q N -0.333 119.573 119.800 0.177 0.000 2.167 101 Q HA -0.175 4.168 4.340 0.005 0.000 0.202 101 Q C 1.785 178.049 176.000 0.440 0.000 0.970 101 Q CA 1.234 57.221 55.803 0.307 0.000 0.855 101 Q CB -0.091 28.895 28.738 0.414 0.000 0.911 101 Q HN 0.307 nan 8.270 nan 0.000 0.438 102 Y N 1.233 121.606 120.300 0.121 0.000 2.220 102 Y HA -0.135 4.419 4.550 0.006 0.000 0.291 102 Y C 1.996 177.920 175.900 0.040 0.000 1.129 102 Y CA 1.556 59.679 58.100 0.038 0.000 1.161 102 Y CB 0.012 38.261 38.460 -0.351 0.000 0.997 102 Y HN 0.087 nan 8.280 nan 0.000 0.522 103 E N -0.635 119.573 120.200 0.015 0.000 2.166 103 E HA 0.153 4.506 4.350 0.005 0.000 0.192 103 E C 1.342 177.945 176.600 0.006 0.000 0.967 103 E CA 0.595 56.933 56.400 -0.105 0.000 0.840 103 E CB -0.124 29.513 29.700 -0.104 0.000 0.795 103 E HN 0.414 nan 8.360 nan 0.000 0.470 104 G N -0.669 108.169 108.800 0.063 0.000 2.890 104 G HA2 0.507 4.470 3.960 0.005 0.000 0.189 104 G HA3 0.507 4.470 3.960 0.005 0.000 0.189 104 G C 0.326 175.281 174.900 0.092 0.000 1.342 104 G CA -0.182 44.958 45.100 0.066 0.000 1.026 104 G HN 0.506 nan 8.290 nan 0.000 0.579 105 G N -1.176 107.657 108.800 0.055 0.000 2.601 105 G HA2 -0.201 3.762 3.960 0.005 0.000 0.252 105 G HA3 -0.201 3.762 3.960 0.005 0.000 0.252 105 G C 0.802 175.703 174.900 0.002 0.000 1.294 105 G CA 0.118 45.226 45.100 0.013 0.000 0.912 105 G HN 0.719 nan 8.290 nan 0.000 0.574 106 I N -0.150 120.344 120.570 -0.126 0.000 2.716 106 I HA 0.090 4.263 4.170 0.005 0.000 0.259 106 I C 2.591 178.752 176.117 0.074 0.000 1.172 106 I CA 1.315 62.556 61.300 -0.097 0.000 1.478 106 I CB -0.830 37.003 38.000 -0.278 0.000 1.104 106 I HN 0.379 nan 8.210 nan 0.000 0.439 107 F N 1.534 121.545 119.950 0.102 0.000 2.416 107 F HA 0.059 4.589 4.527 0.005 0.000 0.296 107 F C 1.223 177.284 175.800 0.435 0.000 1.099 107 F CA -0.124 57.952 58.000 0.127 0.000 1.427 107 F CB -0.589 38.407 39.000 -0.008 0.000 1.079 107 F HN -0.008 nan 8.300 nan 0.000 0.536 108 K N 0.675 121.330 120.400 0.425 0.000 3.311 108 K HA -0.251 4.072 4.320 0.005 0.000 0.270 108 K C 1.052 177.743 176.600 0.151 0.000 0.927 108 K CA 0.161 56.614 56.287 0.275 0.000 0.706 108 K CB -1.817 30.845 32.500 0.270 0.000 1.418 108 K HN 0.354 nan 8.250 nan 0.000 0.459 109 I N 0.156 120.765 120.570 0.066 0.000 2.185 109 I HA -0.374 3.799 4.170 0.005 0.000 0.246 109 I C 2.500 178.247 176.117 -0.617 0.000 1.088 109 I CA 1.953 62.979 61.300 -0.457 0.000 1.347 109 I CB -0.295 37.687 38.000 -0.030 0.000 1.041 109 I HN 0.592 nan 8.210 nan 0.000 0.415 110 A N 0.430 123.033 122.820 -0.362 0.000 2.019 110 A HA -0.203 4.120 4.320 0.005 0.000 0.219 110 A C 2.448 179.874 177.584 -0.263 0.000 1.164 110 A CA 1.916 53.663 52.037 -0.484 0.000 0.644 110 A CB -0.728 17.731 19.000 -0.903 0.000 0.805 110 A HN 0.560 nan 8.150 nan 0.000 0.449 111 S N -0.850 114.746 115.700 -0.173 0.000 2.447 111 S HA -0.118 4.355 4.470 0.005 0.000 0.233 111 S C 1.608 176.291 174.600 0.140 0.000 1.006 111 S CA 1.052 59.261 58.200 0.015 0.000 0.957 111 S CB -0.585 62.698 63.200 0.138 0.000 0.773 111 S HN 0.989 nan 8.310 nan 0.000 0.507 112 W N 0.245 121.612 121.300 0.112 0.000 2.661 112 W HA 0.650 5.313 4.660 0.005 0.000 0.288 112 W C 0.098 176.698 176.519 0.136 0.000 1.014 112 W CA -0.244 57.170 57.345 0.116 0.000 1.396 112 W CB -0.033 29.504 29.460 0.128 0.000 0.963 112 W HN 0.315 nan 8.180 nan 0.000 0.584 113 A N 2.837 125.530 122.820 -0.211 0.000 2.276 113 A HA 0.238 4.560 4.320 0.005 0.000 0.300 113 A C 0.983 178.618 177.584 0.085 0.000 1.235 113 A CA -0.103 51.904 52.037 -0.050 0.000 0.867 113 A CB 0.449 19.243 19.000 -0.343 0.000 1.137 113 A HN 0.132 nan 8.150 nan 0.000 0.527 114 D N 1.677 122.167 120.400 0.150 0.000 2.117 114 D HA -0.050 4.593 4.640 0.005 0.000 0.197 114 D C 0.311 176.656 176.300 0.074 0.000 0.987 114 D CA 1.504 55.574 54.000 0.116 0.000 0.829 114 D CB 0.139 41.004 40.800 0.110 0.000 0.961 114 D HN 0.493 nan 8.370 nan 0.000 0.460 115 L N 0.363 121.631 121.223 0.076 0.000 2.401 115 L HA 0.402 4.745 4.340 0.005 0.000 0.266 115 L C -0.300 176.636 176.870 0.109 0.000 0.991 115 L CA -0.891 53.928 54.840 -0.035 0.000 0.818 115 L CB 2.733 44.668 42.059 -0.207 0.000 1.321 115 L HN -0.213 nan 8.230 nan 0.000 0.413 116 V N -0.648 119.269 119.914 0.004 0.000 3.158 116 V HA 0.667 4.790 4.120 0.005 0.000 0.311 116 V C -1.057 175.062 176.094 0.042 0.000 1.181 116 V CA -0.853 61.538 62.300 0.152 0.000 1.054 116 V CB 1.971 33.877 31.823 0.138 0.000 1.085 116 V HN 0.962 nan 8.190 nan 0.000 0.446 117 N N 0.386 119.194 118.700 0.181 0.000 2.469 117 N HA 0.906 5.649 4.740 0.005 0.000 0.286 117 N C -0.805 174.746 175.510 0.069 0.000 1.275 117 N CA -0.629 52.455 53.050 0.057 0.000 0.790 117 N CB 2.617 41.188 38.487 0.139 0.000 1.446 117 N HN 1.279 nan 8.380 nan 0.000 0.501 118 A N 0.356 123.175 122.820 -0.001 0.000 2.520 118 A HA 0.391 4.714 4.320 0.005 0.000 0.298 118 A C -1.476 176.107 177.584 -0.002 0.000 1.051 118 A CA -0.712 51.354 52.037 0.048 0.000 0.690 118 A CB 1.072 20.115 19.000 0.072 0.000 1.281 118 A HN 0.757 nan 8.150 nan 0.000 0.402 119 H N 1.246 120.383 119.070 0.112 0.000 2.562 119 H HA 0.270 4.830 4.556 0.006 0.000 0.352 119 H C 1.426 176.810 175.328 0.094 0.000 1.125 119 H CA 0.850 56.974 56.048 0.127 0.000 1.379 119 H CB 1.805 31.649 29.762 0.137 0.000 1.464 119 H HN 0.659 nan 8.280 nan 0.000 0.563 120 V N 1.095 121.145 119.914 0.226 0.000 3.649 120 V HA -0.023 4.100 4.120 0.005 0.000 0.275 120 V C 1.974 178.046 176.094 -0.036 0.000 1.281 120 V CA 0.458 62.773 62.300 0.027 0.000 1.143 120 V CB -0.506 31.256 31.823 -0.101 0.000 0.892 120 V HN 0.462 nan 8.190 nan 0.000 0.441 121 V N 2.160 122.123 119.914 0.081 0.000 2.568 121 V HA -0.061 4.062 4.120 0.005 0.000 0.253 121 V C 0.428 176.542 176.094 0.034 0.000 1.072 121 V CA 2.595 64.937 62.300 0.069 0.000 1.084 121 V CB -1.035 30.891 31.823 0.173 0.000 0.676 121 V HN 0.623 nan 8.190 nan 0.000 0.469 122 P HA 0.255 nan 4.420 nan 0.000 0.237 122 P C 0.644 177.947 177.300 0.005 0.000 1.178 122 P CA 1.181 64.299 63.100 0.029 0.000 0.766 122 P CB -0.414 31.312 31.700 0.043 0.000 0.876 123 G N -0.178 108.613 108.800 -0.016 0.000 2.756 123 G HA2 -0.178 3.784 3.960 0.005 0.000 0.678 123 G HA3 -0.178 3.784 3.960 0.005 0.000 0.678 123 G C 0.886 175.773 174.900 -0.021 0.000 1.349 123 G CA -0.098 44.989 45.100 -0.021 0.000 0.847 123 G HN 0.183 nan 8.290 nan 0.000 0.548 124 S N -0.645 115.048 115.700 -0.012 0.000 2.507 124 S HA 0.135 4.608 4.470 0.005 0.000 0.235 124 S C 2.520 177.071 174.600 -0.081 0.000 0.988 124 S CA 1.552 59.728 58.200 -0.040 0.000 0.944 124 S CB -0.226 63.012 63.200 0.063 0.000 0.762 124 S HN 2.208 nan 8.310 nan 0.000 0.526 125 G N 1.404 110.181 108.800 -0.037 0.000 2.475 125 G HA2 -0.182 3.781 3.960 0.005 0.000 0.220 125 G HA3 -0.182 3.781 3.960 0.005 0.000 0.220 125 G C 1.384 176.249 174.900 -0.057 0.000 1.125 125 G CA 0.821 45.897 45.100 -0.039 0.000 0.755 125 G HN 0.501 nan 8.290 nan 0.000 0.565 126 V N 0.335 120.220 119.914 -0.048 0.000 2.407 126 V HA -0.146 3.977 4.120 0.005 0.000 0.248 126 V C 2.914 178.959 176.094 -0.082 0.000 1.055 126 V CA 1.999 64.276 62.300 -0.039 0.000 1.049 126 V CB -0.123 31.707 31.823 0.012 0.000 0.662 126 V HN 0.220 nan 8.190 nan 0.000 0.455 127 V N -0.148 119.694 119.914 -0.121 0.000 2.379 127 V HA -0.186 3.937 4.120 0.005 0.000 0.245 127 V C 2.451 178.440 176.094 -0.175 0.000 1.044 127 V CA 2.208 64.422 62.300 -0.144 0.000 1.036 127 V CB -0.732 30.902 31.823 -0.315 0.000 0.664 127 V HN 0.519 nan 8.190 nan 0.000 0.453 128 K N 0.543 120.822 120.400 -0.201 0.000 2.097 128 K HA -0.063 4.260 4.320 0.005 0.000 0.205 128 K C 2.250 178.772 176.600 -0.131 0.000 1.050 128 K CA 1.382 57.587 56.287 -0.137 0.000 0.938 128 K CB -0.568 31.893 32.500 -0.064 0.000 0.718 128 K HN 0.538 nan 8.250 nan 0.000 0.442 129 G N 1.397 110.128 108.800 -0.115 0.000 2.404 129 G HA2 -0.204 3.759 3.960 0.005 0.000 0.215 129 G HA3 -0.204 3.759 3.960 0.005 0.000 0.215 129 G C 1.486 176.300 174.900 -0.143 0.000 1.174 129 G CA 0.462 45.497 45.100 -0.108 0.000 0.780 129 G HN 0.071 nan 8.290 nan 0.000 0.537 130 L N -0.071 121.043 121.223 -0.181 0.000 2.046 130 L HA -0.124 4.219 4.340 0.005 0.000 0.208 130 L C 3.150 179.807 176.870 -0.354 0.000 1.077 130 L CA 1.085 55.809 54.840 -0.193 0.000 0.747 130 L CB -0.483 41.444 42.059 -0.219 0.000 0.896 130 L HN 0.265 nan 8.230 nan 0.000 0.432 131 Q N -0.070 119.357 119.800 -0.621 0.000 2.152 131 Q HA -0.261 4.082 4.340 0.005 0.000 0.206 131 Q C 2.073 177.766 176.000 -0.512 0.000 0.985 131 Q CA 1.568 56.788 55.803 -0.972 0.000 0.863 131 Q CB -0.156 28.287 28.738 -0.491 0.000 0.904 131 Q HN 0.572 nan 8.270 nan 0.000 0.422 132 E N -0.293 119.733 120.200 -0.289 0.000 2.118 132 E HA -0.168 4.185 4.350 0.005 0.000 0.195 132 E C 1.967 178.462 176.600 -0.175 0.000 0.992 132 E CA 1.400 57.691 56.400 -0.181 0.000 0.804 132 E CB 0.158 29.787 29.700 -0.119 0.000 0.741 132 E HN 0.183 nan 8.360 nan 0.000 0.458 133 V N -0.199 119.608 119.914 -0.179 0.000 2.575 133 V HA -0.012 4.111 4.120 0.005 0.000 0.242 133 V C 2.226 178.195 176.094 -0.209 0.000 1.045 133 V CA 1.550 63.733 62.300 -0.195 0.000 1.065 133 V CB -0.248 31.421 31.823 -0.256 0.000 0.717 133 V HN 0.318 nan 8.190 nan 0.000 0.467 134 G N -0.163 108.539 108.800 -0.164 0.000 2.394 134 G HA2 -0.122 3.841 3.960 0.005 0.000 0.215 134 G HA3 -0.122 3.841 3.960 0.005 0.000 0.215 134 G C 1.608 176.495 174.900 -0.022 0.000 1.165 134 G CA 0.577 45.693 45.100 0.026 0.000 0.784 134 G HN 0.391 nan 8.290 nan 0.000 0.535 135 L N 0.916 121.992 121.223 -0.244 0.000 2.012 135 L HA -0.061 4.282 4.340 0.005 0.000 0.210 135 L C 0.181 176.957 176.870 -0.158 0.000 1.073 135 L CA 1.324 56.084 54.840 -0.133 0.000 0.748 135 L CB -1.025 40.928 42.059 -0.178 0.000 0.891 135 L HN 0.179 nan 8.230 nan 0.000 0.431 136 P HA -0.177 nan 4.420 nan 0.000 0.218 136 P C 1.475 178.791 177.300 0.027 0.000 1.148 136 P CA 1.386 64.438 63.100 -0.079 0.000 0.822 136 P CB 0.072 31.735 31.700 -0.062 0.000 0.784 137 L N -2.866 118.382 121.223 0.041 0.000 2.611 137 L HA 0.125 4.468 4.340 0.005 0.000 0.229 137 L C -0.017 177.017 176.870 0.275 0.000 1.137 137 L CA -0.036 54.886 54.840 0.137 0.000 0.901 137 L CB -1.093 40.980 42.059 0.022 0.000 1.098 137 L HN 0.117 nan 8.230 nan 0.000 0.456 138 H N -0.529 118.593 119.070 0.087 0.000 2.741 138 H HA -0.143 4.416 4.556 0.005 0.000 0.305 138 H C 0.215 175.676 175.328 0.220 0.000 1.169 138 H CA 0.234 56.361 56.048 0.131 0.000 1.144 138 H CB -1.272 28.530 29.762 0.067 0.000 1.397 138 H HN 0.210 nan 8.280 nan 0.000 0.409 139 R N 0.061 120.767 120.500 0.342 0.000 2.607 139 R HA 0.774 5.117 4.340 0.005 0.000 0.261 139 R C 1.091 177.535 176.300 0.240 0.000 1.051 139 R CA -0.083 56.207 56.100 0.317 0.000 1.110 139 R CB 1.023 31.544 30.300 0.368 0.000 1.158 139 R HN 0.298 nan 8.270 nan 0.000 0.543 140 G N -1.087 107.642 108.800 -0.118 0.000 2.537 140 G HA2 0.513 4.476 3.960 0.005 0.000 0.308 140 G HA3 0.513 4.476 3.960 0.005 0.000 0.308 140 G C -1.326 173.120 174.900 -0.756 0.000 1.237 140 G CA -0.349 44.374 45.100 -0.628 0.000 0.968 140 G HN 0.576 nan 8.290 nan 0.000 0.481 141 C N 0.657 119.355 119.300 -1.004 0.000 2.626 141 C HA 0.799 5.262 4.460 0.005 0.000 0.310 141 C C -0.605 174.043 174.990 -0.571 0.000 1.191 141 C CA -0.780 57.763 59.018 -0.792 0.000 1.517 141 C CB 0.178 27.299 27.740 -1.031 0.000 2.102 141 C HN 0.633 nan 8.230 nan 0.000 0.479 142 L N 5.446 126.402 121.223 -0.446 0.000 2.307 142 L HA 0.562 4.905 4.340 0.005 0.000 0.284 142 L C -0.349 176.380 176.870 -0.236 0.000 1.023 142 L CA -0.426 54.184 54.840 -0.384 0.000 0.810 142 L CB 1.216 43.026 42.059 -0.415 0.000 1.231 142 L HN 0.507 nan 8.230 nan 0.000 0.423 143 L N 4.160 125.257 121.223 -0.210 0.000 2.312 143 L HA 0.431 4.774 4.340 0.005 0.000 0.281 143 L C -0.157 176.780 176.870 0.111 0.000 1.070 143 L CA -0.546 54.275 54.840 -0.031 0.000 0.805 143 L CB 1.646 43.705 42.059 0.001 0.000 1.174 143 L HN 0.504 nan 8.230 nan 0.000 0.434 144 I N 2.912 123.551 120.570 0.115 0.000 2.294 144 I HA 0.083 4.256 4.170 0.005 0.000 0.295 144 I C 1.112 177.389 176.117 0.268 0.000 1.098 144 I CA 0.166 61.564 61.300 0.163 0.000 1.277 144 I CB 1.263 39.305 38.000 0.070 0.000 1.434 144 I HN 0.785 nan 8.210 nan 0.000 0.498 145 A N 5.710 128.672 122.820 0.236 0.000 1.975 145 A HA 0.146 4.469 4.320 0.005 0.000 0.215 145 A C 0.738 178.418 177.584 0.160 0.000 1.170 145 A CA 0.834 52.982 52.037 0.185 0.000 0.656 145 A CB 0.137 19.146 19.000 0.016 0.000 0.821 145 A HN 0.677 nan 8.150 nan 0.000 0.449 146 E N -1.405 118.865 120.200 0.117 0.000 2.383 146 E HA 0.608 4.961 4.350 0.005 0.000 0.275 146 E C -1.427 175.211 176.600 0.063 0.000 0.918 146 E CA -0.571 55.866 56.400 0.061 0.000 0.764 146 E CB 1.841 31.561 29.700 0.034 0.000 1.252 146 E HN 0.244 nan 8.360 nan 0.000 0.449 147 M N 0.910 120.524 119.600 0.024 0.000 2.598 147 M HA 0.213 4.695 4.480 0.005 0.000 0.317 147 M C 0.886 177.184 176.300 -0.002 0.000 1.179 147 M CA -0.617 54.698 55.300 0.026 0.000 0.936 147 M CB 1.988 34.603 32.600 0.024 0.000 1.713 147 M HN 0.648 nan 8.290 nan 0.000 0.460 148 S N -0.680 115.016 115.700 -0.007 0.000 2.522 148 S HA 0.013 4.486 4.470 0.005 0.000 0.227 148 S C 0.641 175.200 174.600 -0.069 0.000 0.986 148 S CA 0.043 58.221 58.200 -0.037 0.000 0.929 148 S CB -0.521 62.649 63.200 -0.049 0.000 0.769 148 S HN 0.725 nan 8.310 nan 0.000 0.529 149 S N 1.448 117.112 115.700 -0.061 0.000 2.610 149 S HA 0.428 4.901 4.470 0.005 0.000 0.273 149 S C -0.070 174.491 174.600 -0.065 0.000 1.274 149 S CA -0.706 57.449 58.200 -0.074 0.000 1.023 149 S CB 0.608 63.771 63.200 -0.062 0.000 0.962 149 S HN 0.222 nan 8.310 nan 0.000 0.523 150 T N 2.203 116.718 114.554 -0.066 0.000 2.867 150 T HA 0.446 4.799 4.350 0.005 0.000 0.297 150 T C 1.441 176.110 174.700 -0.051 0.000 0.989 150 T CA 0.919 62.987 62.100 -0.053 0.000 1.159 150 T CB -0.154 68.686 68.868 -0.047 0.000 0.928 150 T HN 1.531 nan 8.240 nan 0.000 0.538 151 G N 2.883 111.653 108.800 -0.050 0.000 2.157 151 G HA2 -0.281 3.682 3.960 0.005 0.000 0.248 151 G HA3 -0.281 3.682 3.960 0.005 0.000 0.248 151 G C 0.423 175.281 174.900 -0.070 0.000 0.979 151 G CA 0.147 45.215 45.100 -0.054 0.000 0.650 151 G HN 1.013 nan 8.290 nan 0.000 0.529 152 S N -0.452 115.202 115.700 -0.076 0.000 2.593 152 S HA 0.231 4.704 4.470 0.005 0.000 0.300 152 S C 1.594 176.114 174.600 -0.133 0.000 1.267 152 S CA 0.397 58.536 58.200 -0.103 0.000 1.065 152 S CB 0.182 63.330 63.200 -0.086 0.000 0.807 152 S HN 0.568 nan 8.310 nan 0.000 0.499 153 L N 3.944 125.046 121.223 -0.201 0.000 2.628 153 L HA 0.281 4.624 4.340 0.005 0.000 0.229 153 L C 1.263 177.874 176.870 -0.431 0.000 1.137 153 L CA -0.079 54.612 54.840 -0.248 0.000 0.909 153 L CB -0.313 41.608 42.059 -0.229 0.000 1.137 153 L HN 0.741 nan 8.230 nan 0.000 0.470 154 A N 1.132 123.689 122.820 -0.438 0.000 3.015 154 A HA 0.498 4.821 4.320 0.005 0.000 0.293 154 A C 0.361 177.868 177.584 -0.129 0.000 1.572 154 A CA -0.094 51.641 52.037 -0.503 0.000 1.274 154 A CB -0.719 18.110 19.000 -0.286 0.000 1.156 154 A HN 0.304 nan 8.150 nan 0.000 0.562 155 T N -2.884 111.636 114.554 -0.056 0.000 2.816 155 T HA 0.753 5.106 4.350 0.005 0.000 0.299 155 T C 0.752 175.487 174.700 0.057 0.000 1.230 155 T CA 0.150 62.254 62.100 0.006 0.000 1.007 155 T CB 1.049 69.903 68.868 -0.024 0.000 1.289 155 T HN 2.030 nan 8.240 nan 0.000 0.508 156 G N 1.589 110.409 108.800 0.034 0.000 2.651 156 G HA2 -0.346 3.617 3.960 0.005 0.000 0.315 156 G HA3 -0.346 3.617 3.960 0.005 0.000 0.315 156 G C 0.572 175.504 174.900 0.053 0.000 1.258 156 G CA 0.967 46.087 45.100 0.034 0.000 1.002 156 G HN 0.852 nan 8.290 nan 0.000 0.551 157 D N -0.632 119.803 120.400 0.058 0.000 2.218 157 D HA -0.042 4.601 4.640 0.005 0.000 0.204 157 D C 1.857 178.201 176.300 0.073 0.000 0.976 157 D CA 1.651 55.681 54.000 0.049 0.000 0.853 157 D CB -0.194 40.629 40.800 0.040 0.000 0.939 157 D HN 0.480 nan 8.370 nan 0.000 0.481 158 Y N 1.514 121.810 120.300 -0.007 0.000 2.145 158 Y HA -0.255 4.291 4.550 -0.006 0.000 0.286 158 Y C 2.416 178.314 175.900 -0.002 0.000 1.145 158 Y CA 1.901 60.001 58.100 -0.000 0.000 1.148 158 Y CB -0.220 38.240 38.460 0.000 0.000 0.981 158 Y HN -0.107 nan 8.280 nan 0.000 0.507 159 T N 0.591 115.299 114.554 0.257 0.000 2.746 159 T HA -0.185 4.168 4.350 0.005 0.000 0.267 159 T C 1.835 176.536 174.700 0.002 0.000 1.039 159 T CA 1.732 63.906 62.100 0.123 0.000 1.142 159 T CB -0.246 68.656 68.868 0.057 0.000 0.866 159 T HN 0.334 nan 8.240 nan 0.000 0.444 160 R N 0.897 121.394 120.500 -0.005 0.000 2.096 160 R HA 0.029 4.372 4.340 0.005 0.000 0.235 160 R C 2.796 179.070 176.300 -0.044 0.000 1.127 160 R CA 1.234 57.313 56.100 -0.035 0.000 0.968 160 R CB -0.448 29.840 30.300 -0.020 0.000 0.861 160 R HN 0.365 nan 8.270 nan 0.000 0.440 161 A N 1.168 123.953 122.820 -0.058 0.000 1.972 161 A HA -0.085 4.238 4.320 0.005 0.000 0.219 161 A C 2.335 179.877 177.584 -0.071 0.000 1.169 161 A CA 1.578 53.565 52.037 -0.083 0.000 0.635 161 A CB -0.462 18.448 19.000 -0.150 0.000 0.810 161 A HN 0.394 nan 8.150 nan 0.000 0.446 162 A N -0.504 122.275 122.820 -0.069 0.000 1.873 162 A HA 0.024 4.347 4.320 0.005 0.000 0.215 162 A C 2.220 179.865 177.584 0.102 0.000 1.186 162 A CA 1.690 53.738 52.037 0.018 0.000 0.616 162 A CB -0.934 18.112 19.000 0.077 0.000 0.823 162 A HN 0.360 nan 8.150 nan 0.000 0.442 163 V N -0.060 119.844 119.914 -0.017 0.000 2.287 163 V HA -0.290 3.833 4.120 0.005 0.000 0.248 163 V C 2.639 178.745 176.094 0.021 0.000 1.053 163 V CA 2.439 64.707 62.300 -0.054 0.000 1.027 163 V CB -0.822 30.869 31.823 -0.220 0.000 0.646 163 V HN 0.641 nan 8.190 nan 0.000 0.447 164 R N -0.594 119.908 120.500 0.003 0.000 2.096 164 R HA -0.222 4.121 4.340 0.005 0.000 0.240 164 R C 2.393 178.725 176.300 0.053 0.000 1.139 164 R CA 2.378 58.489 56.100 0.018 0.000 0.952 164 R CB -0.352 29.951 30.300 0.004 0.000 0.854 164 R HN 0.475 nan 8.270 nan 0.000 0.436 165 M N -0.404 119.238 119.600 0.071 0.000 2.117 165 M HA -0.148 4.335 4.480 0.005 0.000 0.262 165 M C 2.110 178.525 176.300 0.191 0.000 1.065 165 M CA 1.891 57.278 55.300 0.145 0.000 1.114 165 M CB -0.098 32.553 32.600 0.086 0.000 1.361 165 M HN 0.351 nan 8.290 nan 0.000 0.408 166 A N 0.196 123.068 122.820 0.088 0.000 1.865 166 A HA -0.252 4.070 4.320 0.005 0.000 0.217 166 A C 1.834 179.455 177.584 0.062 0.000 1.191 166 A CA 2.230 54.246 52.037 -0.035 0.000 0.623 166 A CB -0.963 17.856 19.000 -0.302 0.000 0.826 166 A HN 0.636 nan 8.150 nan 0.000 0.444 167 E N -0.532 119.690 120.200 0.035 0.000 2.204 167 E HA -0.154 4.199 4.350 0.005 0.000 0.195 167 E C 1.687 178.372 176.600 0.143 0.000 0.990 167 E CA 1.161 57.673 56.400 0.185 0.000 0.821 167 E CB -0.060 29.715 29.700 0.124 0.000 0.750 167 E HN 0.745 nan 8.360 nan 0.000 0.477 168 E N -0.812 119.422 120.200 0.055 0.000 2.478 168 E HA -0.019 4.334 4.350 0.005 0.000 0.194 168 E C -0.052 176.328 176.600 -0.366 0.000 1.045 168 E CA 0.307 56.635 56.400 -0.120 0.000 0.868 168 E CB 0.315 29.919 29.700 -0.160 0.000 0.885 168 E HN 0.323 nan 8.360 nan 0.000 0.505 169 H N -0.990 118.140 119.070 0.100 0.000 2.674 169 H HA 0.093 4.651 4.556 0.004 0.000 0.235 169 H C 0.901 176.316 175.328 0.144 0.000 1.330 169 H CA -0.128 55.986 56.048 0.111 0.000 1.052 169 H CB 0.625 30.451 29.762 0.108 0.000 1.954 169 H HN 0.026 nan 8.280 nan 0.000 0.566 170 S N -0.731 115.087 115.700 0.197 0.000 2.515 170 S HA -0.102 4.370 4.470 0.005 0.000 0.231 170 S C 1.390 176.087 174.600 0.162 0.000 0.987 170 S CA 0.585 58.900 58.200 0.192 0.000 0.936 170 S CB 0.217 63.501 63.200 0.139 0.000 0.766 170 S HN 0.327 nan 8.310 nan 0.000 0.528 171 E N 0.352 120.662 120.200 0.183 0.000 2.274 171 E HA 0.145 4.498 4.350 0.005 0.000 0.194 171 E C 1.185 178.011 176.600 0.377 0.000 0.996 171 E CA 0.697 57.216 56.400 0.198 0.000 0.840 171 E CB -0.199 29.577 29.700 0.127 0.000 0.772 171 E HN 0.696 nan 8.360 nan 0.000 0.491 172 F N -0.811 119.228 119.950 0.148 0.000 2.640 172 F HA 0.251 4.781 4.527 0.004 0.000 0.285 172 F C 0.126 175.880 175.800 -0.076 0.000 1.031 172 F CA -0.255 57.790 58.000 0.074 0.000 1.240 172 F CB 0.766 39.791 39.000 0.042 0.000 1.011 172 F HN -0.338 nan 8.300 nan 0.000 0.656 173 V N 3.365 123.215 119.914 -0.106 0.000 2.408 173 V HA 0.165 4.288 4.120 0.005 0.000 0.267 173 V C 1.083 177.068 176.094 -0.182 0.000 1.047 173 V CA 0.265 62.409 62.300 -0.260 0.000 0.937 173 V CB 0.903 32.659 31.823 -0.112 0.000 0.999 173 V HN 0.200 nan 8.190 nan 0.000 0.472 174 V N 2.298 122.001 119.914 -0.353 0.000 3.578 174 V HA 0.807 4.930 4.120 0.005 0.000 0.290 174 V C 0.651 176.623 176.094 -0.204 0.000 1.376 174 V CA 0.824 62.949 62.300 -0.291 0.000 1.083 174 V CB -0.206 31.366 31.823 -0.418 0.000 0.911 174 V HN 1.055 nan 8.190 nan 0.000 0.433 175 G N -0.162 108.423 108.800 -0.359 0.000 2.327 175 G HA2 0.424 4.387 3.960 0.005 0.000 0.291 175 G HA3 0.424 4.387 3.960 0.005 0.000 0.291 175 G C -1.724 172.622 174.900 -0.925 0.000 1.290 175 G CA -0.643 44.104 45.100 -0.588 0.000 0.857 175 G HN 0.181 nan 8.290 nan 0.000 0.520 176 F N -0.249 119.584 119.950 -0.195 0.000 2.563 176 F HA 0.659 5.190 4.527 0.008 0.000 0.316 176 F C 0.253 176.012 175.800 -0.070 0.000 1.076 176 F CA -1.139 56.784 58.000 -0.128 0.000 0.921 176 F CB 2.019 40.963 39.000 -0.093 0.000 1.209 176 F HN 0.177 nan 8.300 nan 0.000 0.462 177 I N 2.810 123.473 120.570 0.154 0.000 2.337 177 I HA 0.352 4.525 4.170 0.005 0.000 0.291 177 I C 0.065 176.289 176.117 0.178 0.000 1.046 177 I CA 0.118 61.504 61.300 0.145 0.000 1.324 177 I CB 0.085 38.155 38.000 0.117 0.000 1.409 177 I HN 0.728 nan 8.210 nan 0.000 0.494 178 S N 3.335 119.137 115.700 0.170 0.000 2.656 178 S HA 0.626 5.099 4.470 0.005 0.000 0.273 178 S C 0.445 175.105 174.600 0.100 0.000 1.168 178 S CA -0.263 58.015 58.200 0.130 0.000 0.817 178 S CB 1.539 64.820 63.200 0.134 0.000 1.146 178 S HN 0.590 nan 8.310 nan 0.000 0.475 179 G N 0.121 108.956 108.800 0.059 0.000 2.744 179 G HA2 0.443 4.406 3.960 0.005 0.000 0.211 179 G HA3 0.443 4.406 3.960 0.005 0.000 0.211 179 G C 0.413 175.332 174.900 0.031 0.000 1.146 179 G CA 0.597 45.723 45.100 0.043 0.000 0.787 179 G HN 1.556 nan 8.290 nan 0.000 0.534 180 S N -1.510 114.197 115.700 0.012 0.000 2.672 180 S HA 0.494 4.967 4.470 0.005 0.000 0.271 180 S C -0.739 173.785 174.600 -0.128 0.000 1.171 180 S CA -0.934 57.243 58.200 -0.039 0.000 0.817 180 S CB 1.587 64.757 63.200 -0.050 0.000 1.150 180 S HN 0.206 nan 8.310 nan 0.000 0.478 181 R N 0.656 120.990 120.500 -0.276 0.000 2.458 181 R HA 0.345 4.688 4.340 0.005 0.000 0.303 181 R C 0.781 176.883 176.300 -0.329 0.000 1.013 181 R CA 0.409 56.136 56.100 -0.621 0.000 1.026 181 R CB 0.188 30.219 30.300 -0.448 0.000 0.948 181 R HN 0.751 nan 8.270 nan 0.000 0.417 182 V N 0.240 120.013 119.914 -0.235 0.000 3.645 182 V HA 0.232 4.355 4.120 0.005 0.000 0.275 182 V C 0.354 176.346 176.094 -0.169 0.000 1.356 182 V CA 0.101 62.282 62.300 -0.199 0.000 1.051 182 V CB 0.807 32.424 31.823 -0.344 0.000 0.828 182 V HN 0.514 nan 8.190 nan 0.000 0.441 183 S N 0.295 116.013 115.700 0.030 0.000 2.521 183 S HA 0.622 5.095 4.470 0.005 0.000 0.295 183 S C 0.314 175.031 174.600 0.194 0.000 1.098 183 S CA -0.619 57.634 58.200 0.087 0.000 0.999 183 S CB 1.754 65.043 63.200 0.148 0.000 1.034 183 S HN 0.145 nan 8.310 nan 0.000 0.483 184 M N 2.894 122.576 119.600 0.136 0.000 2.618 184 M HA 0.200 4.683 4.480 0.005 0.000 0.240 184 M C 0.042 176.453 176.300 0.186 0.000 1.123 184 M CA 0.581 55.960 55.300 0.132 0.000 1.060 184 M CB -1.261 31.384 32.600 0.076 0.000 1.535 184 M HN 0.496 nan 8.290 nan 0.000 0.507 185 K N 1.890 122.462 120.400 0.287 0.000 2.262 185 K HA 0.188 4.511 4.320 0.005 0.000 0.282 185 K C -1.575 175.207 176.600 0.303 0.000 1.066 185 K CA -1.381 55.086 56.287 0.301 0.000 0.901 185 K CB 1.138 33.892 32.500 0.423 0.000 1.089 185 K HN -0.076 nan 8.250 nan 0.000 0.476 186 P HA -0.073 nan 4.420 nan 0.000 0.237 186 P C -0.013 177.337 177.300 0.085 0.000 1.178 186 P CA 0.827 64.020 63.100 0.156 0.000 0.766 186 P CB 0.434 32.198 31.700 0.106 0.000 0.876 187 E N -0.624 119.556 120.200 -0.034 0.000 2.347 187 E HA 0.019 4.372 4.350 0.005 0.000 0.196 187 E C 0.248 176.658 176.600 -0.316 0.000 1.008 187 E CA 0.436 56.715 56.400 -0.202 0.000 0.852 187 E CB -0.617 28.872 29.700 -0.351 0.000 0.783 187 E HN 0.341 nan 8.360 nan 0.000 0.505 188 F N 0.467 120.425 119.950 0.015 0.000 2.394 188 F HA 0.284 4.816 4.527 0.009 0.000 0.340 188 F C 0.407 176.131 175.800 -0.125 0.000 1.105 188 F CA -0.909 57.033 58.000 -0.097 0.000 1.124 188 F CB 0.668 39.644 39.000 -0.040 0.000 1.145 188 F HN -0.199 nan 8.300 nan 0.000 0.505 189 L N 3.501 124.709 121.223 -0.024 0.000 2.350 189 L HA 0.320 4.663 4.340 0.005 0.000 0.275 189 L C -0.693 176.092 176.870 -0.143 0.000 1.099 189 L CA -0.430 54.386 54.840 -0.039 0.000 0.808 189 L CB 0.678 42.692 42.059 -0.075 0.000 1.149 189 L HN 0.556 nan 8.230 nan 0.000 0.442 190 H N 3.088 122.264 119.070 0.178 0.000 2.595 190 H HA 0.508 5.066 4.556 0.004 0.000 0.313 190 H C -1.078 174.316 175.328 0.110 0.000 1.023 190 H CA -0.505 55.653 56.048 0.183 0.000 1.218 190 H CB 1.075 30.942 29.762 0.175 0.000 1.403 190 H HN 0.228 nan 8.280 nan 0.000 0.477 191 L N 3.059 124.380 121.223 0.164 0.000 2.322 191 L HA 0.470 4.813 4.340 0.005 0.000 0.281 191 L C 0.043 176.996 176.870 0.139 0.000 1.014 191 L CA -0.240 54.671 54.840 0.118 0.000 0.815 191 L CB 1.890 43.981 42.059 0.052 0.000 1.247 191 L HN 0.602 nan 8.230 nan 0.000 0.421 192 T N 4.059 118.689 114.554 0.127 0.000 2.847 192 T HA 0.516 4.869 4.350 0.005 0.000 0.291 192 T C -2.603 172.157 174.700 0.101 0.000 0.998 192 T CA -1.110 61.059 62.100 0.115 0.000 0.967 192 T CB 1.809 70.744 68.868 0.111 0.000 0.954 192 T HN 0.277 nan 8.240 nan 0.000 0.441 193 P HA 0.461 nan 4.420 nan 0.000 0.282 193 P C 0.502 177.849 177.300 0.078 0.000 1.287 193 P CA -0.124 63.024 63.100 0.079 0.000 0.792 193 P CB 0.428 32.169 31.700 0.067 0.000 1.163 194 G N -1.596 107.255 108.800 0.086 0.000 2.353 194 G HA2 -0.066 3.897 3.960 0.005 0.000 0.294 194 G HA3 -0.066 3.897 3.960 0.005 0.000 0.294 194 G C -0.544 174.517 174.900 0.269 0.000 1.077 194 G CA -0.210 44.935 45.100 0.076 0.000 1.098 194 G HN 0.461 nan 8.290 nan 0.000 0.511 195 V N 0.965 121.083 119.914 0.340 0.000 2.531 195 V HA 0.750 4.873 4.120 0.005 0.000 0.301 195 V C 0.100 176.294 176.094 0.166 0.000 1.034 195 V CA -0.592 61.860 62.300 0.254 0.000 0.865 195 V CB 1.905 33.821 31.823 0.154 0.000 0.995 195 V HN 0.586 nan 8.190 nan 0.000 0.424 196 Q N 2.675 122.571 119.800 0.159 0.000 2.435 196 Q HA 0.485 4.828 4.340 0.005 0.000 0.282 196 Q C 0.256 176.358 176.000 0.171 0.000 1.020 196 Q CA -0.805 55.051 55.803 0.089 0.000 0.820 196 Q CB 3.105 31.608 28.738 -0.393 0.000 1.436 196 Q HN 0.547 nan 8.270 nan 0.000 0.395 197 L N 0.234 121.549 121.223 0.152 0.000 2.056 197 L HA -0.072 4.271 4.340 0.005 0.000 0.207 197 L C 0.626 177.492 176.870 -0.005 0.000 1.078 197 L CA 1.264 56.092 54.840 -0.020 0.000 0.749 197 L CB -0.082 41.861 42.059 -0.194 0.000 0.901 197 L HN 0.524 nan 8.230 nan 0.000 0.433 198 E N 0.522 120.715 120.200 -0.011 0.000 2.319 198 E HA 0.335 4.687 4.350 0.005 0.000 0.268 198 E C -0.155 176.457 176.600 0.019 0.000 1.050 198 E CA -0.213 56.184 56.400 -0.006 0.000 0.878 198 E CB 1.129 30.819 29.700 -0.017 0.000 1.066 198 E HN 0.100 nan 8.360 nan 0.000 0.406 199 A N 1.114 123.956 122.820 0.037 0.000 2.483 199 A HA 0.524 4.847 4.320 0.005 0.000 0.238 199 A C 0.652 178.287 177.584 0.086 0.000 1.070 199 A CA 0.903 52.981 52.037 0.068 0.000 0.770 199 A CB 0.156 19.187 19.000 0.051 0.000 1.008 199 A HN 0.660 nan 8.150 nan 0.000 0.497 200 G N -0.509 108.383 108.800 0.154 0.000 2.351 200 G HA2 0.623 4.586 3.960 0.005 0.000 0.279 200 G HA3 0.623 4.586 3.960 0.005 0.000 0.279 200 G C -0.349 174.737 174.900 0.311 0.000 1.297 200 G CA 0.168 45.382 45.100 0.191 0.000 0.886 200 G HN 2.048 nan 8.290 nan 0.000 0.493 201 G N -1.042 107.939 108.800 0.300 0.000 2.650 201 G HA2 0.749 4.712 3.960 0.005 0.000 0.310 201 G HA3 0.749 4.712 3.960 0.005 0.000 0.310 201 G C -1.646 173.376 174.900 0.203 0.000 1.270 201 G CA 0.810 46.006 45.100 0.160 0.000 0.810 201 G HN 1.348 nan 8.290 nan 0.000 0.493 202 D N -2.245 118.193 120.400 0.064 0.000 2.654 202 D HA 0.326 4.969 4.640 0.005 0.000 0.255 202 D C 0.476 176.789 176.300 0.021 0.000 1.101 202 D CA -0.707 53.333 54.000 0.067 0.000 1.116 202 D CB 0.703 41.543 40.800 0.068 0.000 1.348 202 D HN 0.331 nan 8.370 nan 0.000 0.609 203 N N -0.545 118.166 118.700 0.017 0.000 2.383 203 N HA 0.031 4.774 4.740 0.005 0.000 0.192 203 N C 0.177 175.683 175.510 -0.007 0.000 1.141 203 N CA 0.073 53.126 53.050 0.005 0.000 0.851 203 N CB -0.127 38.365 38.487 0.008 0.000 0.976 203 N HN 0.461 nan 8.380 nan 0.000 0.465 204 L N -0.608 120.605 121.223 -0.016 0.000 3.255 204 L HA 0.437 4.780 4.340 0.005 0.000 0.293 204 L C 0.811 177.657 176.870 -0.041 0.000 1.302 204 L CA -0.181 54.644 54.840 -0.025 0.000 0.977 204 L CB 0.357 42.403 42.059 -0.023 0.000 1.390 204 L HN 0.267 nan 8.230 nan 0.000 0.588 205 G N -0.092 108.680 108.800 -0.047 0.000 2.175 205 G HA2 -0.321 3.642 3.960 0.005 0.000 0.244 205 G HA3 -0.321 3.642 3.960 0.005 0.000 0.244 205 G C 0.233 175.073 174.900 -0.100 0.000 0.982 205 G CA 0.097 45.160 45.100 -0.062 0.000 0.641 205 G HN 0.404 nan 8.290 nan 0.000 0.527 206 Q N 0.940 120.658 119.800 -0.137 0.000 2.352 206 Q HA 0.604 4.947 4.340 0.005 0.000 0.260 206 Q C 0.244 176.047 176.000 -0.328 0.000 0.976 206 Q CA 0.530 56.175 55.803 -0.263 0.000 0.881 206 Q CB 0.355 28.878 28.738 -0.358 0.000 1.235 206 Q HN 0.583 nan 8.270 nan 0.000 0.419 207 Q N 2.528 122.100 119.800 -0.380 0.000 2.356 207 Q HA 0.420 4.763 4.340 0.005 0.000 0.270 207 Q C -1.367 174.402 176.000 -0.386 0.000 1.058 207 Q CA -0.710 54.919 55.803 -0.289 0.000 0.802 207 Q CB 1.734 30.397 28.738 -0.126 0.000 1.303 207 Q HN 0.576 nan 8.270 nan 0.000 0.444 208 Y N 0.887 121.200 120.300 0.023 0.000 2.387 208 Y HA 0.449 5.003 4.550 0.007 0.000 0.336 208 Y C -0.171 175.751 175.900 0.037 0.000 1.067 208 Y CA -0.638 57.482 58.100 0.033 0.000 1.114 208 Y CB 1.713 40.197 38.460 0.040 0.000 1.208 208 Y HN 0.619 nan 8.280 nan 0.000 0.458 209 N N -0.652 118.186 118.700 0.229 0.000 2.405 209 N HA 0.568 5.311 4.740 0.005 0.000 0.285 209 N C -1.351 174.252 175.510 0.155 0.000 1.262 209 N CA -1.016 52.123 53.050 0.150 0.000 0.773 209 N CB 1.659 40.206 38.487 0.101 0.000 1.490 209 N HN 0.546 nan 8.380 nan 0.000 0.486 210 S N -0.267 115.502 115.700 0.115 0.000 2.610 210 S HA 0.410 4.883 4.470 0.005 0.000 0.273 210 S C -1.937 172.734 174.600 0.117 0.000 1.274 210 S CA -1.052 57.215 58.200 0.111 0.000 1.023 210 S CB 1.739 64.981 63.200 0.070 0.000 0.962 210 S HN 0.300 nan 8.310 nan 0.000 0.523 211 P HA -0.186 nan 4.420 nan 0.000 0.216 211 P C 1.638 179.000 177.300 0.103 0.000 1.153 211 P CA 1.333 64.517 63.100 0.141 0.000 0.858 211 P CB 0.007 31.802 31.700 0.159 0.000 0.789 212 Q N -0.280 119.566 119.800 0.076 0.000 2.050 212 Q HA -0.254 4.089 4.340 0.005 0.000 0.202 212 Q C 2.235 178.264 176.000 0.049 0.000 0.980 212 Q CA 1.723 57.559 55.803 0.055 0.000 0.840 212 Q CB -0.315 28.445 28.738 0.036 0.000 0.898 212 Q HN 0.051 nan 8.270 nan 0.000 0.424 213 E N -0.255 119.976 120.200 0.052 0.000 2.038 213 E HA -0.158 4.195 4.350 0.005 0.000 0.195 213 E C 1.837 178.466 176.600 0.049 0.000 1.000 213 E CA 1.804 58.231 56.400 0.045 0.000 0.803 213 E CB -0.372 29.357 29.700 0.049 0.000 0.750 213 E HN 0.237 nan 8.360 nan 0.000 0.448 214 V N 0.593 120.547 119.914 0.068 0.000 2.379 214 V HA -0.161 3.962 4.120 0.005 0.000 0.245 214 V C 2.276 178.413 176.094 0.071 0.000 1.044 214 V CA 1.402 63.744 62.300 0.070 0.000 1.036 214 V CB -0.330 31.547 31.823 0.091 0.000 0.664 214 V HN 0.326 nan 8.190 nan 0.000 0.453 215 I N 0.596 121.219 120.570 0.089 0.000 2.333 215 I HA -0.014 4.159 4.170 0.005 0.000 0.246 215 I C 2.533 178.690 176.117 0.066 0.000 1.106 215 I CA 1.827 63.187 61.300 0.101 0.000 1.411 215 I CB -1.815 36.268 38.000 0.138 0.000 1.082 215 I HN 0.358 nan 8.210 nan 0.000 0.420 216 G N 1.391 110.220 108.800 0.048 0.000 2.404 216 G HA2 -0.143 3.820 3.960 0.005 0.000 0.213 216 G HA3 -0.143 3.820 3.960 0.005 0.000 0.213 216 G C 1.728 176.631 174.900 0.005 0.000 1.189 216 G CA 0.339 45.451 45.100 0.019 0.000 0.796 216 G HN 0.213 nan 8.290 nan 0.000 0.532 217 K N 0.484 120.889 120.400 0.009 0.000 2.078 217 K HA 0.151 4.474 4.320 0.005 0.000 0.203 217 K C 2.368 178.964 176.600 -0.007 0.000 1.043 217 K CA 0.338 56.624 56.287 -0.001 0.000 0.960 217 K CB -0.341 32.161 32.500 0.003 0.000 0.761 217 K HN 0.169 nan 8.250 nan 0.000 0.448 218 R N 0.187 120.687 120.500 -0.001 0.000 2.275 218 R HA 0.047 4.390 4.340 0.005 0.000 0.199 218 R C 0.740 177.018 176.300 -0.036 0.000 0.989 218 R CA 0.647 56.738 56.100 -0.015 0.000 1.016 218 R CB 0.010 30.309 30.300 -0.002 0.000 0.918 218 R HN 0.455 nan 8.270 nan 0.000 0.473 219 G N 1.203 109.993 108.800 -0.016 0.000 2.143 219 G HA2 -0.307 3.656 3.960 0.005 0.000 0.248 219 G HA3 -0.307 3.656 3.960 0.005 0.000 0.248 219 G C 0.130 175.014 174.900 -0.026 0.000 0.991 219 G CA 0.470 45.554 45.100 -0.026 0.000 0.689 219 G HN 0.383 nan 8.290 nan 0.000 0.522 220 S N -0.964 114.749 115.700 0.022 0.000 2.624 220 S HA 0.495 4.968 4.470 0.005 0.000 0.263 220 S C 1.253 175.963 174.600 0.183 0.000 1.287 220 S CA 0.445 58.703 58.200 0.097 0.000 0.990 220 S CB 0.753 64.023 63.200 0.118 0.000 0.950 220 S HN 0.200 nan 8.310 nan 0.000 0.561 221 D N 0.681 121.232 120.400 0.252 0.000 2.338 221 D HA 0.272 4.915 4.640 0.005 0.000 0.224 221 D C 0.013 176.424 176.300 0.184 0.000 0.967 221 D CA 0.842 55.015 54.000 0.287 0.000 0.896 221 D CB 0.250 41.233 40.800 0.305 0.000 1.028 221 D HN 0.436 nan 8.370 nan 0.000 0.493 222 I N 1.768 122.414 120.570 0.127 0.000 2.533 222 I HA 0.247 4.420 4.170 0.005 0.000 0.290 222 I C -0.359 175.818 176.117 0.100 0.000 1.056 222 I CA -1.019 60.325 61.300 0.074 0.000 1.057 222 I CB 2.776 40.781 38.000 0.009 0.000 1.240 222 I HN -0.165 nan 8.210 nan 0.000 0.423 223 I N 4.134 124.767 120.570 0.104 0.000 2.428 223 I HA 0.530 4.703 4.170 0.005 0.000 0.289 223 I C -0.646 175.508 176.117 0.062 0.000 1.019 223 I CA -0.277 61.083 61.300 0.100 0.000 1.351 223 I CB 0.976 39.053 38.000 0.129 0.000 1.412 223 I HN 0.387 nan 8.210 nan 0.000 0.513 224 I N 6.636 127.241 120.570 0.058 0.000 2.321 224 I HA 0.395 4.568 4.170 0.005 0.000 0.291 224 I C -0.615 175.489 176.117 -0.022 0.000 0.998 224 I CA -0.683 60.633 61.300 0.026 0.000 1.227 224 I CB 1.657 39.694 38.000 0.061 0.000 1.368 224 I HN 0.398 nan 8.210 nan 0.000 0.466 225 V N 5.949 125.803 119.914 -0.100 0.000 2.525 225 V HA 0.486 4.609 4.120 0.005 0.000 0.299 225 V C 0.565 176.549 176.094 -0.183 0.000 1.034 225 V CA -0.377 61.798 62.300 -0.207 0.000 0.863 225 V CB 1.319 32.847 31.823 -0.491 0.000 0.999 225 V HN 0.935 nan 8.190 nan 0.000 0.423 226 G N 3.403 112.133 108.800 -0.116 0.000 2.756 226 G HA2 0.100 4.063 3.960 0.005 0.000 0.203 226 G HA3 0.100 4.063 3.960 0.005 0.000 0.203 226 G C 1.082 175.924 174.900 -0.096 0.000 2.015 226 G CA -0.109 44.944 45.100 -0.077 0.000 0.835 226 G HN 0.561 nan 8.290 nan 0.000 0.648 227 R N 0.287 120.758 120.500 -0.048 0.000 2.127 227 R HA -0.053 4.290 4.340 0.005 0.000 0.238 227 R C 2.661 178.904 176.300 -0.094 0.000 1.134 227 R CA 1.083 57.154 56.100 -0.048 0.000 0.975 227 R CB -0.571 29.731 30.300 0.004 0.000 0.865 227 R HN 0.410 nan 8.270 nan 0.000 0.447 228 G N 0.588 109.285 108.800 -0.173 0.000 2.485 228 G HA2 -0.232 3.731 3.960 0.005 0.000 0.221 228 G HA3 -0.232 3.731 3.960 0.005 0.000 0.221 228 G C 1.319 176.194 174.900 -0.042 0.000 1.115 228 G CA 0.844 45.866 45.100 -0.131 0.000 0.751 228 G HN 0.229 nan 8.290 nan 0.000 0.567 229 I N -0.099 120.385 120.570 -0.143 0.000 2.899 229 I HA 0.115 4.288 4.170 0.005 0.000 0.257 229 I C 2.272 178.365 176.117 -0.040 0.000 1.115 229 I CA -0.152 61.111 61.300 -0.062 0.000 1.451 229 I CB 0.037 37.965 38.000 -0.121 0.000 1.251 229 I HN -0.052 nan 8.210 nan 0.000 0.456 230 I N 0.663 121.197 120.570 -0.059 0.000 2.264 230 I HA -0.227 3.946 4.170 0.005 0.000 0.248 230 I C 2.320 178.424 176.117 -0.023 0.000 1.111 230 I CA 1.649 62.925 61.300 -0.040 0.000 1.382 230 I CB -1.222 36.754 38.000 -0.040 0.000 1.060 230 I HN 0.143 nan 8.210 nan 0.000 0.418 231 S N 0.414 116.102 115.700 -0.020 0.000 2.528 231 S HA 0.241 4.714 4.470 0.005 0.000 0.219 231 S C 1.164 175.760 174.600 -0.005 0.000 0.985 231 S CA 0.093 58.286 58.200 -0.011 0.000 0.914 231 S CB -0.124 63.070 63.200 -0.010 0.000 0.776 231 S HN 0.445 nan 8.310 nan 0.000 0.526 232 A N 1.287 124.107 122.820 -0.001 0.000 2.466 232 A HA 0.650 4.973 4.320 0.005 0.000 0.238 232 A C 1.560 179.145 177.584 0.003 0.000 1.074 232 A CA 0.292 52.333 52.037 0.007 0.000 0.774 232 A CB -0.094 18.920 19.000 0.024 0.000 1.015 232 A HN 0.330 nan 8.150 nan 0.000 0.498 233 A N 0.781 123.602 122.820 0.003 0.000 1.835 233 A HA -0.053 4.270 4.320 0.005 0.000 0.215 233 A C 1.108 178.692 177.584 -0.000 0.000 1.199 233 A CA 1.895 53.932 52.037 0.000 0.000 0.615 233 A CB -0.449 18.551 19.000 -0.000 0.000 0.838 233 A HN 0.799 nan 8.150 nan 0.000 0.444 234 D N -1.124 119.277 120.400 0.002 0.000 2.441 234 D HA 0.392 5.034 4.640 0.005 0.000 0.221 234 D C 0.882 177.185 176.300 0.005 0.000 1.156 234 D CA -0.278 53.723 54.000 0.001 0.000 0.896 234 D CB 0.632 41.432 40.800 0.000 0.000 1.028 234 D HN 0.078 nan 8.370 nan 0.000 0.509 235 R N 2.100 122.599 120.500 -0.002 0.000 2.189 235 R HA -0.017 4.326 4.340 0.005 0.000 0.223 235 R C 1.704 178.002 176.300 -0.004 0.000 1.092 235 R CA 0.425 56.523 56.100 -0.004 0.000 0.989 235 R CB -0.166 30.122 30.300 -0.019 0.000 0.876 235 R HN 0.385 nan 8.270 nan 0.000 0.457 236 L N 0.842 122.059 121.223 -0.010 0.000 2.044 236 L HA -0.048 4.295 4.340 0.005 0.000 0.205 236 L C 2.047 178.917 176.870 0.000 0.000 1.075 236 L CA 1.849 56.680 54.840 -0.015 0.000 0.747 236 L CB -0.593 41.453 42.059 -0.022 0.000 0.903 236 L HN 0.222 nan 8.230 nan 0.000 0.435 237 E N -0.348 119.854 120.200 0.004 0.000 2.077 237 E HA -0.254 4.099 4.350 0.005 0.000 0.193 237 E C 2.016 178.631 176.600 0.026 0.000 0.989 237 E CA 1.264 57.668 56.400 0.007 0.000 0.800 237 E CB -0.119 29.581 29.700 0.001 0.000 0.746 237 E HN 0.598 nan 8.360 nan 0.000 0.452 238 A N 1.436 124.285 122.820 0.049 0.000 1.883 238 A HA -0.139 4.184 4.320 0.005 0.000 0.217 238 A C 2.451 180.159 177.584 0.207 0.000 1.186 238 A CA 2.094 54.204 52.037 0.121 0.000 0.624 238 A CB -0.908 18.174 19.000 0.136 0.000 0.822 238 A HN 0.431 nan 8.150 nan 0.000 0.444 239 A N -0.549 122.344 122.820 0.121 0.000 1.883 239 A HA -0.202 4.121 4.320 0.005 0.000 0.217 239 A C 1.970 179.618 177.584 0.106 0.000 1.186 239 A CA 1.841 53.942 52.037 0.107 0.000 0.624 239 A CB -0.535 18.471 19.000 0.010 0.000 0.822 239 A HN 0.474 nan 8.150 nan 0.000 0.444 240 E N -0.386 119.844 120.200 0.051 0.000 2.118 240 E HA -0.202 4.151 4.350 0.005 0.000 0.195 240 E C 2.104 178.724 176.600 0.033 0.000 0.992 240 E CA 1.463 57.881 56.400 0.029 0.000 0.804 240 E CB -0.415 29.289 29.700 0.006 0.000 0.741 240 E HN 0.748 nan 8.360 nan 0.000 0.458 241 M N -0.680 118.926 119.600 0.011 0.000 2.086 241 M HA -0.192 4.291 4.480 0.005 0.000 0.261 241 M C 2.174 178.418 176.300 -0.094 0.000 1.067 241 M CA 1.513 56.768 55.300 -0.075 0.000 1.116 241 M CB -0.500 32.001 32.600 -0.166 0.000 1.348 241 M HN 0.096 nan 8.290 nan 0.000 0.407 242 Y N -0.203 120.108 120.300 0.019 0.000 2.242 242 Y HA -0.150 4.403 4.550 0.005 0.000 0.291 242 Y C 2.649 178.586 175.900 0.063 0.000 1.137 242 Y CA 1.484 59.603 58.100 0.033 0.000 1.181 242 Y CB -0.461 38.008 38.460 0.015 0.000 0.989 242 Y HN 0.174 nan 8.280 nan 0.000 0.527 243 R N 0.854 121.468 120.500 0.189 0.000 2.070 243 R HA -0.194 4.148 4.340 0.005 0.000 0.233 243 R C 1.983 178.398 176.300 0.191 0.000 1.137 243 R CA 1.946 58.139 56.100 0.156 0.000 0.945 243 R CB -0.153 30.191 30.300 0.072 0.000 0.845 243 R HN 0.226 nan 8.270 nan 0.000 0.430 244 K N -0.085 120.395 120.400 0.134 0.000 2.097 244 K HA -0.079 4.244 4.320 0.005 0.000 0.206 244 K C 2.080 178.787 176.600 0.178 0.000 1.049 244 K CA 1.317 57.699 56.287 0.159 0.000 0.933 244 K CB -0.123 32.428 32.500 0.085 0.000 0.717 244 K HN 0.259 nan 8.250 nan 0.000 0.442 245 A N 1.482 124.372 122.820 0.116 0.000 1.858 245 A HA -0.145 4.178 4.320 0.005 0.000 0.216 245 A C 2.383 180.065 177.584 0.163 0.000 1.190 245 A CA 1.980 54.075 52.037 0.097 0.000 0.617 245 A CB -0.833 18.183 19.000 0.026 0.000 0.827 245 A HN 0.331 nan 8.150 nan 0.000 0.443 246 A N -1.892 121.059 122.820 0.218 0.000 1.930 246 A HA -0.142 4.180 4.320 0.005 0.000 0.217 246 A C 2.116 179.900 177.584 0.333 0.000 1.175 246 A CA 1.230 53.419 52.037 0.253 0.000 0.627 246 A CB -0.767 18.385 19.000 0.255 0.000 0.815 246 A HN 0.840 nan 8.150 nan 0.000 0.443 247 W N 0.690 122.100 121.300 0.183 0.000 2.409 247 W HA -0.124 4.539 4.660 0.005 0.000 0.299 247 W C 1.911 178.578 176.519 0.247 0.000 1.203 247 W CA 1.909 59.409 57.345 0.259 0.000 1.298 247 W CB 0.021 29.602 29.460 0.202 0.000 1.127 247 W HN 0.492 nan 8.180 nan 0.000 0.528 248 E N 0.997 121.344 120.200 0.246 0.000 2.106 248 E HA -0.131 4.222 4.350 0.005 0.000 0.192 248 E C 2.148 178.749 176.600 0.003 0.000 0.984 248 E CA 2.077 58.531 56.400 0.089 0.000 0.806 248 E CB -0.707 29.056 29.700 0.106 0.000 0.750 248 E HN 0.109 nan 8.360 nan 0.000 0.458 249 A N 0.130 122.986 122.820 0.059 0.000 1.865 249 A HA -0.226 4.097 4.320 0.005 0.000 0.217 249 A C 2.315 179.898 177.584 -0.001 0.000 1.191 249 A CA 1.862 53.922 52.037 0.039 0.000 0.623 249 A CB -1.287 17.766 19.000 0.088 0.000 0.826 249 A HN 0.576 nan 8.150 nan 0.000 0.444 250 Y N 0.468 120.686 120.300 -0.136 0.000 2.145 250 Y HA -0.180 4.372 4.550 0.004 0.000 0.286 250 Y C 1.924 177.609 175.900 -0.359 0.000 1.145 250 Y CA 1.849 59.792 58.100 -0.260 0.000 1.148 250 Y CB -0.530 37.728 38.460 -0.337 0.000 0.981 250 Y HN 0.196 nan 8.280 nan 0.000 0.507 251 L N -0.327 120.441 121.223 -0.757 0.000 2.043 251 L HA -0.276 4.067 4.340 0.005 0.000 0.212 251 L C 2.474 179.076 176.870 -0.445 0.000 1.075 251 L CA 1.826 56.218 54.840 -0.748 0.000 0.752 251 L CB -0.707 41.094 42.059 -0.430 0.000 0.891 251 L HN 0.233 nan 8.230 nan 0.000 0.432 252 S N -1.077 114.459 115.700 -0.274 0.000 2.453 252 S HA -0.126 4.347 4.470 0.005 0.000 0.231 252 S C 1.982 176.476 174.600 -0.176 0.000 1.005 252 S CA 0.759 58.854 58.200 -0.175 0.000 0.949 252 S CB -0.147 62.993 63.200 -0.099 0.000 0.774 252 S HN 0.324 nan 8.310 nan 0.000 0.510 253 R N -0.017 120.353 120.500 -0.218 0.000 2.093 253 R HA 0.113 4.456 4.340 0.005 0.000 0.224 253 R C 0.412 176.587 176.300 -0.208 0.000 1.101 253 R CA 0.440 56.436 56.100 -0.174 0.000 0.979 253 R CB -0.092 30.126 30.300 -0.136 0.000 0.877 253 R HN 0.215 nan 8.270 nan 0.000 0.441 254 L N 0.000 121.023 121.223 -0.334 0.000 2.949 254 L HA 0.000 4.343 4.340 0.005 0.000 0.249 254 L CA 0.000 54.653 54.840 -0.311 0.000 0.813 254 L CB 0.000 41.765 42.059 -0.490 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502