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 3aae_1_J DATA FIRST_RESID 3 DATA SEQUENCE DQQLDCALDL MRRLPPQQIE KNLSDLIDLV PSLCEDLLSS VDQPLKIARD DATA SEQUENCE KVVGKDYLLC DYNRDGDSYR SPWSNKYDPP LEDGAMPSAR LRKLEVEANN DATA SEQUENCE AFDQYRDLYF EGGVSSVYLW DLDHGFAGVI LIKKAGDGSK KIKGCWDSIH DATA SEQUENCE VVEVQEKSSG RTAHYKLTST VMLWLQTNKT GSGTMNLGGS LTRQMEKDET DATA SEQUENCE VSDSSPHIAN IGRLVEDMEN KIRSTLNEIY FGKTKDIVNG LRSIDAIPD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.302 176.300 0.003 0.000 2.045 3 D CA 0.000 54.002 54.000 0.002 0.000 0.868 3 D CB 0.000 40.803 40.800 0.004 0.000 0.688 4 Q N 2.203 122.004 119.800 0.001 0.000 1.897 4 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 4 Q C 0.749 176.749 176.000 0.000 0.000 0.677 4 Q CA -0.132 55.672 55.803 0.001 0.000 0.808 4 Q CB 0.281 29.019 28.738 0.001 0.000 1.229 4 Q HN 0.466 nan 8.270 nan 0.000 0.421 5 Q N 0.748 120.547 119.800 -0.001 0.000 2.020 5 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 5 Q C 2.126 178.125 176.000 -0.002 0.000 0.982 5 Q CA 1.641 57.443 55.803 -0.002 0.000 0.838 5 Q CB -0.058 28.678 28.738 -0.003 0.000 0.899 5 Q HN 0.299 nan 8.270 nan 0.000 0.423 6 L N 1.661 122.883 121.223 -0.001 0.000 2.013 6 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 6 L C 1.599 178.469 176.870 0.001 0.000 1.073 6 L CA 2.064 56.904 54.840 -0.001 0.000 0.753 6 L CB -0.565 41.494 42.059 0.001 0.000 0.890 6 L HN 0.105 nan 8.230 nan 0.000 0.432 7 D N -1.146 119.255 120.400 0.002 0.000 2.158 7 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 7 D C 2.294 178.595 176.300 0.002 0.000 0.995 7 D CA 1.593 55.595 54.000 0.003 0.000 0.846 7 D CB -0.422 40.380 40.800 0.003 0.000 0.941 7 D HN 0.481 nan 8.370 nan 0.000 0.456 8 C N 0.224 119.524 119.300 0.000 0.000 2.453 8 C HA 0.013 4.473 4.460 -0.000 0.000 0.277 8 C C 2.844 177.833 174.990 -0.001 0.000 1.262 8 C CA 0.761 59.779 59.018 -0.000 0.000 1.718 8 C CB -1.034 26.705 27.740 -0.001 0.000 2.031 8 C HN 0.393 nan 8.230 nan 0.000 0.480 9 A N 0.432 123.251 122.820 -0.001 0.000 1.883 9 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 9 A C 2.088 179.673 177.584 0.001 0.000 1.186 9 A CA 1.651 53.687 52.037 -0.001 0.000 0.624 9 A CB -0.713 18.285 19.000 -0.003 0.000 0.822 9 A HN 0.616 nan 8.150 nan 0.000 0.444 10 L N -0.539 120.685 121.223 0.002 0.000 2.083 10 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 10 L C 2.459 179.331 176.870 0.003 0.000 1.083 10 L CA 1.675 56.517 54.840 0.004 0.000 0.752 10 L CB -0.574 41.488 42.059 0.006 0.000 0.899 10 L HN 0.508 nan 8.230 nan 0.000 0.433 11 D N 0.329 120.730 120.400 0.001 0.000 2.178 11 D HA -0.181 4.459 4.640 -0.000 0.000 0.202 11 D C 2.188 178.488 176.300 -0.001 0.000 0.974 11 D CA 0.918 54.918 54.000 -0.000 0.000 0.841 11 D CB 0.351 41.151 40.800 -0.001 0.000 0.953 11 D HN 0.193 nan 8.370 nan 0.000 0.478 12 L N 0.564 121.787 121.223 0.000 0.000 2.044 12 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 12 L C 2.294 179.166 176.870 0.003 0.000 1.075 12 L CA 1.137 55.977 54.840 0.001 0.000 0.747 12 L CB -0.542 41.518 42.059 0.000 0.000 0.903 12 L HN -0.061 nan 8.230 nan 0.000 0.435 13 M N -0.615 118.988 119.600 0.005 0.000 2.346 13 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 13 M C 2.062 178.368 176.300 0.010 0.000 1.064 13 M CA 1.417 56.723 55.300 0.010 0.000 1.083 13 M CB -1.161 31.446 32.600 0.011 0.000 1.399 13 M HN 0.253 nan 8.290 nan 0.000 0.435 14 R N -0.942 119.560 120.500 0.003 0.000 2.334 14 R HA 0.086 4.426 4.340 -0.000 0.000 0.220 14 R C 1.588 177.883 176.300 -0.007 0.000 0.917 14 R CA 0.193 56.291 56.100 -0.004 0.000 1.073 14 R CB 0.362 30.657 30.300 -0.008 0.000 1.056 14 R HN 0.379 nan 8.270 nan 0.000 0.506 15 R N -0.870 119.628 120.500 -0.003 0.000 2.383 15 R HA 0.232 4.572 4.340 -0.000 0.000 0.205 15 R C 0.124 176.424 176.300 -0.001 0.000 0.875 15 R CA -0.158 55.939 56.100 -0.005 0.000 1.039 15 R CB 0.493 30.790 30.300 -0.005 0.000 1.267 15 R HN 0.004 nan 8.270 nan 0.000 0.635 16 L N 3.767 124.993 121.223 0.006 0.000 2.416 16 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 16 L C -2.112 174.770 176.870 0.021 0.000 1.161 16 L CA -1.902 52.944 54.840 0.011 0.000 0.845 16 L CB 0.263 42.329 42.059 0.012 0.000 1.119 16 L HN -0.236 nan 8.230 nan 0.000 0.464 17 P HA 0.020 nan 4.420 nan 0.000 0.262 17 P C -1.932 175.413 177.300 0.076 0.000 1.199 17 P CA -0.916 62.208 63.100 0.040 0.000 0.763 17 P CB 0.144 31.864 31.700 0.032 0.000 0.790 18 P HA -0.161 nan 4.420 nan 0.000 0.225 18 P C 1.039 178.521 177.300 0.303 0.000 1.148 18 P CA 1.198 64.435 63.100 0.229 0.000 0.779 18 P CB 0.233 32.075 31.700 0.237 0.000 0.780 19 Q N -0.010 119.918 119.800 0.213 0.000 2.170 19 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 19 Q C 1.222 177.210 176.000 -0.019 0.000 0.976 19 Q CA 1.420 57.275 55.803 0.088 0.000 0.858 19 Q CB -0.622 28.163 28.738 0.077 0.000 0.907 19 Q HN 0.373 nan 8.270 nan 0.000 0.433 20 Q N -0.778 119.031 119.800 0.014 0.000 2.241 20 Q HA 0.280 4.620 4.340 -0.000 0.000 0.296 20 Q C 0.631 176.632 176.000 0.001 0.000 0.889 20 Q CA -0.092 55.703 55.803 -0.012 0.000 1.089 20 Q CB 0.353 29.088 28.738 -0.005 0.000 1.195 20 Q HN 0.301 nan 8.270 nan 0.000 0.451 21 I N 0.272 120.852 120.570 0.017 0.000 2.127 21 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 21 I C 2.334 178.454 176.117 0.005 0.000 1.075 21 I CA 1.609 62.932 61.300 0.038 0.000 1.334 21 I CB 0.041 38.098 38.000 0.094 0.000 1.040 21 I HN 0.507 nan 8.210 nan 0.000 0.405 22 E N 1.150 121.335 120.200 -0.024 0.000 2.077 22 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 22 E C 2.256 178.843 176.600 -0.022 0.000 0.989 22 E CA 1.334 57.717 56.400 -0.028 0.000 0.800 22 E CB 0.006 29.675 29.700 -0.052 0.000 0.746 22 E HN 0.274 nan 8.360 nan 0.000 0.452 23 K N -0.037 120.348 120.400 -0.025 0.000 2.155 23 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 23 K C 1.704 178.297 176.600 -0.012 0.000 1.052 23 K CA 0.963 57.238 56.287 -0.020 0.000 0.948 23 K CB 0.082 32.568 32.500 -0.023 0.000 0.728 23 K HN 0.081 nan 8.250 nan 0.000 0.448 24 N N 1.244 119.940 118.700 -0.007 0.000 2.171 24 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 24 N C 1.640 177.148 175.510 -0.002 0.000 1.021 24 N CA 0.597 53.645 53.050 -0.002 0.000 0.854 24 N CB -0.250 38.240 38.487 0.005 0.000 0.994 24 N HN 0.097 nan 8.380 nan 0.000 0.426 25 L N 0.712 121.934 121.223 -0.002 0.000 2.046 25 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 25 L C 2.283 179.148 176.870 -0.008 0.000 1.077 25 L CA 1.486 56.324 54.840 -0.004 0.000 0.747 25 L CB -1.162 40.896 42.059 -0.003 0.000 0.896 25 L HN 0.041 nan 8.230 nan 0.000 0.432 26 S N -0.694 115.000 115.700 -0.009 0.000 2.365 26 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 26 S C 1.674 176.267 174.600 -0.010 0.000 1.039 26 S CA 1.834 60.027 58.200 -0.011 0.000 1.033 26 S CB -0.392 62.801 63.200 -0.012 0.000 0.887 26 S HN 0.614 nan 8.310 nan 0.000 0.447 27 D N 0.698 121.092 120.400 -0.009 0.000 2.097 27 D HA -0.041 4.598 4.640 -0.000 0.000 0.197 27 D C 1.889 178.184 176.300 -0.008 0.000 0.984 27 D CA 0.709 54.704 54.000 -0.008 0.000 0.826 27 D CB -0.646 40.150 40.800 -0.007 0.000 0.973 27 D HN 0.302 nan 8.370 nan 0.000 0.460 28 L N 0.757 121.975 121.223 -0.007 0.000 2.081 28 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 28 L C 2.062 178.926 176.870 -0.010 0.000 1.080 28 L CA 1.339 56.175 54.840 -0.007 0.000 0.754 28 L CB -0.442 41.614 42.059 -0.005 0.000 0.893 28 L HN 0.030 nan 8.230 nan 0.000 0.433 29 I N -0.733 119.830 120.570 -0.012 0.000 2.179 29 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 29 I C 2.071 178.180 176.117 -0.014 0.000 1.088 29 I CA 1.407 62.699 61.300 -0.015 0.000 1.357 29 I CB -0.466 37.523 38.000 -0.018 0.000 1.051 29 I HN 0.247 nan 8.210 nan 0.000 0.409 30 D N 0.531 120.923 120.400 -0.013 0.000 2.133 30 D HA -0.214 4.425 4.640 -0.000 0.000 0.195 30 D C 1.973 178.267 176.300 -0.010 0.000 0.997 30 D CA 1.242 55.234 54.000 -0.012 0.000 0.840 30 D CB -0.310 40.484 40.800 -0.011 0.000 0.947 30 D HN 0.167 nan 8.370 nan 0.000 0.452 31 L N -0.156 121.061 121.223 -0.009 0.000 2.093 31 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 31 L C 0.622 177.487 176.870 -0.009 0.000 1.085 31 L CA 1.159 55.994 54.840 -0.008 0.000 0.755 31 L CB 0.383 42.438 42.059 -0.007 0.000 0.904 31 L HN -0.167 nan 8.230 nan 0.000 0.435 32 V N 0.008 119.916 119.914 -0.010 0.000 2.462 32 V HA 0.254 4.374 4.120 -0.000 0.000 0.257 32 V C -1.795 174.292 176.094 -0.013 0.000 0.944 32 V CA -0.713 61.580 62.300 -0.010 0.000 0.903 32 V CB 0.660 32.477 31.823 -0.009 0.000 1.128 32 V HN 0.076 nan 8.190 nan 0.000 0.486 33 P HA -0.139 nan 4.420 nan 0.000 0.219 33 P C 1.881 179.169 177.300 -0.019 0.000 1.146 33 P CA 1.682 64.772 63.100 -0.017 0.000 0.808 33 P CB 0.224 31.914 31.700 -0.016 0.000 0.779 34 S N -0.569 115.121 115.700 -0.016 0.000 2.382 34 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 34 S C 1.843 176.432 174.600 -0.018 0.000 1.027 34 S CA 1.026 59.216 58.200 -0.017 0.000 0.991 34 S CB -1.617 61.575 63.200 -0.013 0.000 0.823 34 S HN 0.123 nan 8.310 nan 0.000 0.469 35 L N 0.946 122.159 121.223 -0.017 0.000 2.465 35 L HA -0.006 4.334 4.340 -0.000 0.000 0.224 35 L C 2.811 179.667 176.870 -0.024 0.000 1.145 35 L CA 0.304 55.134 54.840 -0.017 0.000 0.834 35 L CB -0.793 41.258 42.059 -0.014 0.000 0.944 35 L HN 0.581 nan 8.230 nan 0.000 0.451 36 C N 1.305 120.589 119.300 -0.027 0.000 2.383 36 C HA -0.329 4.131 4.460 -0.000 0.000 0.280 36 C C 2.865 177.828 174.990 -0.045 0.000 1.172 36 C CA 2.148 61.146 59.018 -0.034 0.000 1.785 36 C CB -0.788 26.931 27.740 -0.035 0.000 1.959 36 C HN 0.786 nan 8.230 nan 0.000 0.424 37 E N 0.257 120.427 120.200 -0.050 0.000 2.200 37 E HA -0.345 4.005 4.350 -0.000 0.000 0.211 37 E C 1.570 178.131 176.600 -0.064 0.000 1.048 37 E CA 2.673 59.035 56.400 -0.063 0.000 0.851 37 E CB -0.525 29.141 29.700 -0.057 0.000 0.747 37 E HN 0.732 nan 8.360 nan 0.000 0.462 38 D N 0.025 120.399 120.400 -0.044 0.000 2.084 38 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 38 D C 2.155 178.433 176.300 -0.037 0.000 0.985 38 D CA 1.187 55.166 54.000 -0.035 0.000 0.826 38 D CB -0.295 40.494 40.800 -0.019 0.000 0.978 38 D HN 0.257 nan 8.370 nan 0.000 0.456 39 L N 0.430 121.633 121.223 -0.034 0.000 1.970 39 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 39 L C 2.624 179.466 176.870 -0.046 0.000 1.071 39 L CA 0.835 55.657 54.840 -0.030 0.000 0.751 39 L CB -0.538 41.507 42.059 -0.024 0.000 0.889 39 L HN 0.087 nan 8.230 nan 0.000 0.432 40 L N -0.177 121.009 121.223 -0.062 0.000 2.137 40 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 40 L C 2.668 179.454 176.870 -0.140 0.000 1.085 40 L CA 1.775 56.562 54.840 -0.088 0.000 0.760 40 L CB -0.566 41.435 42.059 -0.097 0.000 0.893 40 L HN 0.485 nan 8.230 nan 0.000 0.434 41 S N -2.424 113.189 115.700 -0.145 0.000 2.503 41 S HA -0.016 4.454 4.470 -0.000 0.000 0.215 41 S C 1.661 176.204 174.600 -0.094 0.000 1.003 41 S CA 0.349 58.421 58.200 -0.215 0.000 0.910 41 S CB 0.233 63.314 63.200 -0.198 0.000 0.790 41 S HN 0.444 nan 8.310 nan 0.000 0.514 42 S N 0.066 115.744 115.700 -0.038 0.000 2.603 42 S HA 0.410 4.880 4.470 -0.000 0.000 0.232 42 S C 0.011 174.619 174.600 0.013 0.000 1.016 42 S CA -0.371 57.836 58.200 0.011 0.000 0.976 42 S CB 0.280 63.490 63.200 0.017 0.000 0.921 42 S HN 0.226 nan 8.310 nan 0.000 0.516 43 V N 3.275 123.187 119.914 -0.002 0.000 2.370 43 V HA 0.411 4.531 4.120 -0.000 0.000 0.283 43 V C -0.713 175.391 176.094 0.016 0.000 1.023 43 V CA -0.900 61.405 62.300 0.009 0.000 0.857 43 V CB 1.318 33.143 31.823 0.003 0.000 0.985 43 V HN 0.299 nan 8.190 nan 0.000 0.443 44 D N 4.156 124.575 120.400 0.033 0.000 2.350 44 D HA 0.377 5.017 4.640 -0.000 0.000 0.249 44 D C -0.137 176.201 176.300 0.063 0.000 1.119 44 D CA 0.128 54.157 54.000 0.047 0.000 0.886 44 D CB 1.509 42.335 40.800 0.044 0.000 1.195 44 D HN 0.557 nan 8.370 nan 0.000 0.437 45 Q N 1.320 121.159 119.800 0.066 0.000 2.394 45 Q HA 0.376 4.716 4.340 -0.000 0.000 0.273 45 Q C -2.459 173.595 176.000 0.091 0.000 1.089 45 Q CA -1.961 53.884 55.803 0.070 0.000 0.812 45 Q CB 2.345 31.101 28.738 0.029 0.000 1.353 45 Q HN 0.069 nan 8.270 nan 0.000 0.438 46 P HA -0.079 nan 4.420 nan 0.000 0.260 46 P C -0.847 176.470 177.300 0.027 0.000 1.172 46 P CA 0.576 63.727 63.100 0.085 0.000 0.760 46 P CB 0.301 31.932 31.700 -0.116 0.000 0.773 47 L N 3.781 125.036 121.223 0.054 0.000 2.416 47 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 47 L C 1.084 177.938 176.870 -0.026 0.000 1.161 47 L CA 0.082 54.935 54.840 0.022 0.000 0.845 47 L CB 0.083 42.172 42.059 0.050 0.000 1.119 47 L HN 0.277 nan 8.230 nan 0.000 0.464 48 K N 3.390 123.744 120.400 -0.077 0.000 2.098 48 K HA 0.589 4.909 4.320 -0.000 0.000 0.258 48 K C -0.751 175.759 176.600 -0.150 0.000 0.973 48 K CA -0.567 55.647 56.287 -0.122 0.000 0.898 48 K CB 1.784 34.181 32.500 -0.171 0.000 1.057 48 K HN 0.401 nan 8.250 nan 0.000 0.447 49 I N 2.185 122.670 120.570 -0.142 0.000 2.336 49 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 49 I C -0.180 175.790 176.117 -0.245 0.000 0.991 49 I CA -0.349 60.856 61.300 -0.158 0.000 1.227 49 I CB 1.665 39.620 38.000 -0.075 0.000 1.366 49 I HN 0.639 nan 8.210 nan 0.000 0.466 50 A N 5.818 128.376 122.820 -0.436 0.000 2.346 50 A HA 0.895 5.215 4.320 -0.000 0.000 0.313 50 A C -0.646 176.698 177.584 -0.400 0.000 1.140 50 A CA -0.674 51.059 52.037 -0.507 0.000 0.826 50 A CB 1.481 20.011 19.000 -0.784 0.000 1.332 50 A HN 0.630 nan 8.150 nan 0.000 0.457 51 R N 0.969 121.399 120.500 -0.116 0.000 2.388 51 R HA 0.340 4.680 4.340 -0.000 0.000 0.314 51 R C -1.445 175.049 176.300 0.323 0.000 0.959 51 R CA -0.458 55.712 56.100 0.116 0.000 0.851 51 R CB 0.811 31.147 30.300 0.060 0.000 1.168 51 R HN 0.684 nan 8.270 nan 0.000 0.472 52 D N 3.757 124.461 120.400 0.506 0.000 2.359 52 D HA 0.047 4.687 4.640 -0.000 0.000 0.250 52 D C 0.094 176.510 176.300 0.193 0.000 1.264 52 D CA 0.245 54.473 54.000 0.381 0.000 0.911 52 D CB 0.840 41.829 40.800 0.314 0.000 1.056 52 D HN 0.578 nan 8.370 nan 0.000 0.499 53 K N 2.081 122.572 120.400 0.152 0.000 2.209 53 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 53 K C 1.767 178.407 176.600 0.066 0.000 1.048 53 K CA 0.730 57.072 56.287 0.092 0.000 0.940 53 K CB 0.323 32.872 32.500 0.081 0.000 0.729 53 K HN 0.319 nan 8.250 nan 0.000 0.451 54 V N 0.783 120.740 119.914 0.071 0.000 2.244 54 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 54 V C 2.164 178.279 176.094 0.036 0.000 1.042 54 V CA 1.873 64.204 62.300 0.051 0.000 1.006 54 V CB -0.490 31.365 31.823 0.054 0.000 0.641 54 V HN 0.249 nan 8.190 nan 0.000 0.446 55 V N -1.358 118.578 119.914 0.037 0.000 3.649 55 V HA 0.547 4.667 4.120 -0.000 0.000 0.275 55 V C 1.411 177.474 176.094 -0.051 0.000 1.281 55 V CA 0.556 62.851 62.300 -0.009 0.000 1.143 55 V CB -0.584 31.230 31.823 -0.015 0.000 0.892 55 V HN 0.900 nan 8.190 nan 0.000 0.441 56 G N 0.718 109.510 108.800 -0.014 0.000 2.246 56 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 56 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 56 G C -0.055 174.808 174.900 -0.062 0.000 1.055 56 G CA 0.742 45.829 45.100 -0.022 0.000 0.851 56 G HN 0.697 nan 8.290 nan 0.000 0.500 57 K N -0.129 120.229 120.400 -0.069 0.000 2.385 57 K HA 0.442 4.762 4.320 -0.000 0.000 0.248 57 K C -0.789 175.888 176.600 0.128 0.000 0.955 57 K CA -1.159 55.047 56.287 -0.135 0.000 0.816 57 K CB 1.593 33.718 32.500 -0.625 0.000 1.250 57 K HN 0.055 nan 8.250 nan 0.000 0.434 58 D N 1.632 122.127 120.400 0.159 0.000 2.341 58 D HA 0.177 4.817 4.640 -0.000 0.000 0.245 58 D C -0.581 176.053 176.300 0.556 0.000 1.106 58 D CA 0.417 54.575 54.000 0.264 0.000 0.905 58 D CB 0.638 41.517 40.800 0.132 0.000 1.202 58 D HN 0.371 nan 8.370 nan 0.000 0.426 59 Y N -1.555 118.908 120.300 0.271 0.000 2.581 59 Y HA 0.619 5.169 4.550 -0.000 0.000 0.345 59 Y C -1.184 174.801 175.900 0.140 0.000 1.036 59 Y CA -1.328 56.920 58.100 0.248 0.000 1.042 59 Y CB 0.934 39.530 38.460 0.227 0.000 1.289 59 Y HN 0.107 nan 8.280 nan 0.000 0.471 60 L N 2.945 124.298 121.223 0.216 0.000 2.360 60 L HA 0.567 4.907 4.340 -0.000 0.000 0.271 60 L C -0.728 176.224 176.870 0.137 0.000 1.057 60 L CA -1.015 53.880 54.840 0.092 0.000 0.803 60 L CB 1.588 43.712 42.059 0.107 0.000 1.207 60 L HN 0.582 nan 8.230 nan 0.000 0.445 61 L N 2.336 123.534 121.223 -0.042 0.000 2.356 61 L HA 0.634 4.974 4.340 -0.000 0.000 0.277 61 L C -0.401 176.469 176.870 -0.000 0.000 0.996 61 L CA -0.584 54.170 54.840 -0.143 0.000 0.822 61 L CB 1.537 43.197 42.059 -0.665 0.000 1.256 61 L HN 0.788 nan 8.230 nan 0.000 0.413 62 C N -0.996 118.385 119.300 0.135 0.000 3.321 62 C HA 0.452 4.912 4.460 -0.000 0.000 0.363 62 C C 1.241 176.306 174.990 0.124 0.000 1.705 62 C CA -0.597 58.504 59.018 0.138 0.000 1.298 62 C CB 1.740 29.603 27.740 0.203 0.000 2.086 62 C HN 0.837 nan 8.230 nan 0.000 0.438 63 D N -0.986 119.373 120.400 -0.069 0.000 2.219 63 D HA -0.048 4.591 4.640 -0.000 0.000 0.205 63 D C 1.326 177.424 176.300 -0.336 0.000 0.970 63 D CA 1.576 55.427 54.000 -0.248 0.000 0.851 63 D CB -0.206 40.329 40.800 -0.442 0.000 0.943 63 D HN 0.683 nan 8.370 nan 0.000 0.488 64 Y N 0.061 120.283 120.300 -0.131 0.000 2.583 64 Y HA 0.055 4.605 4.550 -0.000 0.000 0.293 64 Y C 1.470 177.196 175.900 -0.291 0.000 1.157 64 Y CA 0.677 58.604 58.100 -0.289 0.000 1.315 64 Y CB -0.247 38.058 38.460 -0.258 0.000 1.021 64 Y HN 0.132 nan 8.280 nan 0.000 0.536 65 N N -0.237 118.356 118.700 -0.178 0.000 2.197 65 N HA 0.052 4.792 4.740 -0.000 0.000 0.228 65 N C 0.007 175.421 175.510 -0.160 0.000 1.212 65 N CA -0.186 52.638 53.050 -0.377 0.000 0.883 65 N CB 0.189 38.001 38.487 -1.125 0.000 1.107 65 N HN 0.181 nan 8.380 nan 0.000 0.519 66 R N 0.631 121.037 120.500 -0.156 0.000 2.349 66 R HA 0.250 4.590 4.340 -0.000 0.000 0.299 66 R C -1.498 174.696 176.300 -0.176 0.000 1.027 66 R CA -0.232 55.644 56.100 -0.373 0.000 0.958 66 R CB 0.736 30.751 30.300 -0.474 0.000 1.047 66 R HN -0.081 nan 8.270 nan 0.000 0.468 67 D N 2.609 122.928 120.400 -0.136 0.000 2.686 67 D HA 0.344 4.984 4.640 -0.000 0.000 0.249 67 D C 0.470 176.612 176.300 -0.263 0.000 1.260 67 D CA 0.859 54.734 54.000 -0.209 0.000 0.910 67 D CB 1.637 42.243 40.800 -0.323 0.000 1.323 67 D HN 0.769 nan 8.370 nan 0.000 0.561 68 G N 4.563 113.232 108.800 -0.219 0.000 2.601 68 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.306 68 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.306 68 G C 0.344 175.130 174.900 -0.190 0.000 1.172 68 G CA 0.510 45.501 45.100 -0.181 0.000 0.966 68 G HN 0.546 nan 8.290 nan 0.000 0.542 69 D N 1.316 121.617 120.400 -0.164 0.000 2.538 69 D HA 0.513 5.153 4.640 -0.000 0.000 0.231 69 D C 0.224 176.444 176.300 -0.135 0.000 1.229 69 D CA 0.482 54.399 54.000 -0.139 0.000 0.828 69 D CB 0.770 41.538 40.800 -0.053 0.000 1.035 69 D HN 0.331 nan 8.370 nan 0.000 0.495 70 S N -0.276 115.307 115.700 -0.195 0.000 2.607 70 S HA 0.607 5.077 4.470 -0.000 0.000 0.303 70 S C -0.896 173.629 174.600 -0.124 0.000 1.086 70 S CA -0.557 57.632 58.200 -0.019 0.000 0.995 70 S CB 1.602 64.876 63.200 0.123 0.000 1.084 70 S HN 0.016 nan 8.310 nan 0.000 0.507 71 Y N 0.579 121.030 120.300 0.252 0.000 2.446 71 Y HA 0.528 5.078 4.550 -0.000 0.000 0.345 71 Y C 0.289 176.080 175.900 -0.182 0.000 0.984 71 Y CA -0.861 57.295 58.100 0.094 0.000 1.058 71 Y CB 1.333 39.872 38.460 0.131 0.000 1.220 71 Y HN 0.472 nan 8.280 nan 0.000 0.455 72 R N 1.757 121.998 120.500 -0.432 0.000 2.207 72 R HA 0.381 4.721 4.340 -0.000 0.000 0.334 72 R C -0.355 175.679 176.300 -0.444 0.000 1.013 72 R CA -0.310 55.334 56.100 -0.759 0.000 0.858 72 R CB 0.811 30.506 30.300 -1.008 0.000 1.094 72 R HN 0.710 nan 8.270 nan 0.000 0.457 73 S N 5.585 120.930 115.700 -0.592 0.000 2.505 73 S HA 0.189 4.659 4.470 -0.000 0.000 0.276 73 S C -1.394 172.957 174.600 -0.414 0.000 1.274 73 S CA -1.435 56.203 58.200 -0.936 0.000 1.053 73 S CB 1.120 63.720 63.200 -1.000 0.000 0.919 73 S HN 0.603 nan 8.310 nan 0.000 0.490 74 P HA 0.008 nan 4.420 nan 0.000 0.230 74 P C 0.494 177.530 177.300 -0.441 0.000 1.158 74 P CA 0.774 63.645 63.100 -0.381 0.000 0.769 74 P CB -0.038 31.263 31.700 -0.664 0.000 0.807 75 W N 1.394 122.636 121.300 -0.095 0.000 2.488 75 W HA -0.028 4.631 4.660 -0.000 0.000 0.304 75 W C 2.557 179.040 176.519 -0.060 0.000 1.175 75 W CA 1.186 58.495 57.345 -0.059 0.000 1.365 75 W CB -0.967 28.467 29.460 -0.043 0.000 1.131 75 W HN -0.022 nan 8.180 nan 0.000 0.520 76 S N -0.402 115.362 115.700 0.106 0.000 2.540 76 S HA 0.098 4.568 4.470 -0.000 0.000 0.218 76 S C 0.741 175.339 174.600 -0.004 0.000 0.977 76 S CA 0.346 58.577 58.200 0.052 0.000 0.918 76 S CB -0.428 62.797 63.200 0.042 0.000 0.806 76 S HN 0.326 nan 8.310 nan 0.000 0.496 77 N N 1.035 119.701 118.700 -0.057 0.000 2.725 77 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 77 N C -0.749 174.718 175.510 -0.071 0.000 1.103 77 N CA 0.969 53.976 53.050 -0.072 0.000 0.707 77 N CB -1.447 37.027 38.487 -0.021 0.000 1.043 77 N HN 0.699 nan 8.380 nan 0.000 0.553 78 K N -0.612 119.726 120.400 -0.104 0.000 2.400 78 K HA 0.458 4.778 4.320 -0.000 0.000 0.246 78 K C -0.844 175.692 176.600 -0.107 0.000 0.995 78 K CA -0.622 55.642 56.287 -0.037 0.000 0.840 78 K CB 1.060 33.573 32.500 0.023 0.000 1.293 78 K HN 0.042 nan 8.250 nan 0.000 0.445 79 Y N 0.395 120.696 120.300 0.002 0.000 2.320 79 Y HA 0.276 4.826 4.550 -0.000 0.000 0.324 79 Y C -0.374 175.560 175.900 0.057 0.000 1.190 79 Y CA 0.179 58.289 58.100 0.018 0.000 1.215 79 Y CB 1.462 39.917 38.460 -0.009 0.000 1.221 79 Y HN 0.506 nan 8.280 nan 0.000 0.486 80 D N 3.996 124.557 120.400 0.269 0.000 2.936 80 D HA 0.327 4.967 4.640 -0.000 0.000 0.238 80 D C -2.837 173.613 176.300 0.251 0.000 1.248 80 D CA -2.012 52.130 54.000 0.236 0.000 0.903 80 D CB 1.861 42.807 40.800 0.244 0.000 1.544 80 D HN 0.043 nan 8.370 nan 0.000 0.543 81 P HA 0.210 nan 4.420 nan 0.000 0.270 81 P C -2.576 174.795 177.300 0.118 0.000 1.223 81 P CA -1.152 62.021 63.100 0.122 0.000 0.785 81 P CB -0.320 31.429 31.700 0.081 0.000 0.923 82 P HA 0.121 nan 4.420 nan 0.000 0.267 82 P C -0.545 176.781 177.300 0.045 0.000 1.200 82 P CA 0.399 63.552 63.100 0.089 0.000 0.772 82 P CB 0.239 31.976 31.700 0.062 0.000 0.855 83 L N 1.765 123.003 121.223 0.025 0.000 2.381 83 L HA 0.317 4.657 4.340 -0.000 0.000 0.268 83 L C 1.294 178.116 176.870 -0.080 0.000 0.997 83 L CA -0.605 54.184 54.840 -0.085 0.000 0.818 83 L CB 1.735 43.622 42.059 -0.286 0.000 1.310 83 L HN 0.258 nan 8.230 nan 0.000 0.416 84 E N 1.767 121.914 120.200 -0.089 0.000 2.000 84 E HA -0.172 4.178 4.350 -0.000 0.000 0.199 84 E C -0.265 176.289 176.600 -0.078 0.000 1.011 84 E CA 1.843 58.203 56.400 -0.067 0.000 0.836 84 E CB 0.090 29.752 29.700 -0.062 0.000 0.778 84 E HN 0.563 nan 8.360 nan 0.000 0.462 85 D N -0.115 120.218 120.400 -0.112 0.000 2.408 85 D HA 0.382 5.022 4.640 -0.000 0.000 0.261 85 D C -0.835 175.359 176.300 -0.177 0.000 1.190 85 D CA -0.165 53.772 54.000 -0.105 0.000 0.910 85 D CB 0.759 41.516 40.800 -0.072 0.000 1.097 85 D HN 0.282 nan 8.370 nan 0.000 0.522 86 G N 1.332 109.991 108.800 -0.236 0.000 2.410 86 G HA2 0.576 4.536 3.960 -0.000 0.000 0.330 86 G HA3 0.576 4.536 3.960 -0.000 0.000 0.330 86 G C -0.208 174.623 174.900 -0.114 0.000 1.142 86 G CA -0.756 44.093 45.100 -0.419 0.000 0.902 86 G HN 0.585 nan 8.290 nan 0.000 0.491 87 A N 2.515 125.298 122.820 -0.062 0.000 2.515 87 A HA 0.511 4.831 4.320 -0.000 0.000 0.263 87 A C 0.546 178.231 177.584 0.169 0.000 1.096 87 A CA 0.268 52.337 52.037 0.054 0.000 0.769 87 A CB -0.153 18.862 19.000 0.025 0.000 1.040 87 A HN 0.538 nan 8.150 nan 0.000 0.505 88 M N 2.456 122.132 119.600 0.128 0.000 2.777 88 M HA 0.496 4.975 4.480 -0.000 0.000 0.307 88 M C -2.465 173.899 176.300 0.107 0.000 1.228 88 M CA -1.944 53.433 55.300 0.128 0.000 0.871 88 M CB 1.013 33.676 32.600 0.105 0.000 1.721 88 M HN 0.375 nan 8.290 nan 0.000 0.487 89 P HA 0.336 nan 4.420 nan 0.000 0.290 89 P C -0.880 176.447 177.300 0.044 0.000 1.275 89 P CA -0.589 62.560 63.100 0.081 0.000 0.841 89 P CB 0.655 32.400 31.700 0.075 0.000 1.042 90 S N 0.963 116.682 115.700 0.031 0.000 2.558 90 S HA 0.116 4.586 4.470 -0.000 0.000 0.293 90 S C 1.472 176.069 174.600 -0.004 0.000 1.292 90 S CA 0.016 58.222 58.200 0.011 0.000 1.063 90 S CB 0.266 63.466 63.200 0.000 0.000 0.831 90 S HN 0.571 nan 8.310 nan 0.000 0.499 91 A N 3.401 126.221 122.820 -0.001 0.000 1.997 91 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 91 A C 2.294 179.866 177.584 -0.020 0.000 1.172 91 A CA 1.717 53.751 52.037 -0.005 0.000 0.645 91 A CB -0.782 18.218 19.000 0.000 0.000 0.813 91 A HN 0.925 nan 8.150 nan 0.000 0.454 92 R N -0.724 119.759 120.500 -0.029 0.000 2.080 92 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 92 R C 2.055 178.305 176.300 -0.083 0.000 1.137 92 R CA 2.027 58.098 56.100 -0.048 0.000 0.943 92 R CB -0.594 29.677 30.300 -0.048 0.000 0.846 92 R HN 0.462 nan 8.270 nan 0.000 0.431 93 L N 1.290 122.453 121.223 -0.100 0.000 2.072 93 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 93 L C 2.641 179.446 176.870 -0.107 0.000 1.079 93 L CA 1.699 56.443 54.840 -0.160 0.000 0.752 93 L CB -0.626 41.343 42.059 -0.150 0.000 0.906 93 L HN 0.106 nan 8.230 nan 0.000 0.436 94 R N 0.370 120.840 120.500 -0.050 0.000 2.103 94 R HA -0.241 4.099 4.340 -0.000 0.000 0.242 94 R C 2.327 178.607 176.300 -0.033 0.000 1.142 94 R CA 2.119 58.203 56.100 -0.027 0.000 0.960 94 R CB -0.595 29.701 30.300 -0.007 0.000 0.858 94 R HN 0.411 nan 8.270 nan 0.000 0.439 95 K N -0.428 119.950 120.400 -0.036 0.000 2.097 95 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 95 K C 1.936 178.515 176.600 -0.035 0.000 1.049 95 K CA 1.527 57.798 56.287 -0.026 0.000 0.933 95 K CB -0.204 32.283 32.500 -0.022 0.000 0.717 95 K HN 0.254 nan 8.250 nan 0.000 0.442 96 L N 1.618 122.797 121.223 -0.073 0.000 2.109 96 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 96 L C 2.250 179.083 176.870 -0.062 0.000 1.086 96 L CA 1.601 56.390 54.840 -0.084 0.000 0.760 96 L CB -0.285 41.658 42.059 -0.193 0.000 0.910 96 L HN 0.239 nan 8.230 nan 0.000 0.437 97 E N -0.988 119.168 120.200 -0.073 0.000 2.031 97 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 97 E C 2.243 178.815 176.600 -0.047 0.000 0.994 97 E CA 1.692 58.060 56.400 -0.054 0.000 0.800 97 E CB -0.218 29.458 29.700 -0.040 0.000 0.752 97 E HN 0.323 nan 8.360 nan 0.000 0.447 98 V N 1.041 120.935 119.914 -0.033 0.000 2.453 98 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 98 V C 1.863 177.971 176.094 0.024 0.000 1.068 98 V CA 2.238 64.532 62.300 -0.010 0.000 1.070 98 V CB -0.293 31.541 31.823 0.019 0.000 0.664 98 V HN 0.315 nan 8.190 nan 0.000 0.461 99 E N -0.305 119.908 120.200 0.023 0.000 2.046 99 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 99 E C 2.286 178.927 176.600 0.067 0.000 0.982 99 E CA 1.172 57.598 56.400 0.043 0.000 0.800 99 E CB -0.381 29.338 29.700 0.032 0.000 0.756 99 E HN 0.643 nan 8.360 nan 0.000 0.449 100 A N 1.505 124.370 122.820 0.074 0.000 2.024 100 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 100 A C 1.854 179.558 177.584 0.199 0.000 1.164 100 A CA 1.274 53.410 52.037 0.165 0.000 0.643 100 A CB -0.446 18.637 19.000 0.139 0.000 0.806 100 A HN 0.171 nan 8.150 nan 0.000 0.451 101 N N 0.142 118.876 118.700 0.057 0.000 2.171 101 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 101 N C 1.221 176.821 175.510 0.150 0.000 1.021 101 N CA 1.330 54.388 53.050 0.012 0.000 0.854 101 N CB -0.297 38.053 38.487 -0.228 0.000 0.994 101 N HN 0.441 nan 8.380 nan 0.000 0.426 102 N N 1.383 120.174 118.700 0.152 0.000 2.166 102 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 102 N C 1.670 177.258 175.510 0.130 0.000 1.019 102 N CA 0.973 54.123 53.050 0.167 0.000 0.856 102 N CB -0.429 38.135 38.487 0.128 0.000 0.993 102 N HN 0.209 nan 8.380 nan 0.000 0.426 103 A N 0.162 123.038 122.820 0.094 0.000 1.855 103 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 103 A C 1.868 179.435 177.584 -0.029 0.000 1.191 103 A CA 1.013 53.044 52.037 -0.010 0.000 0.613 103 A CB -0.928 18.016 19.000 -0.095 0.000 0.829 103 A HN 0.224 nan 8.150 nan 0.000 0.442 104 F N -0.131 119.865 119.950 0.077 0.000 2.502 104 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 104 F C 1.902 177.823 175.800 0.202 0.000 1.111 104 F CA 1.207 59.276 58.000 0.114 0.000 1.445 104 F CB -0.273 38.725 39.000 -0.004 0.000 1.081 104 F HN 0.346 nan 8.300 nan 0.000 0.558 105 D N -0.321 120.264 120.400 0.308 0.000 2.117 105 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 105 D C 2.127 178.559 176.300 0.221 0.000 0.982 105 D CA 1.289 55.450 54.000 0.269 0.000 0.828 105 D CB 0.085 41.043 40.800 0.264 0.000 0.967 105 D HN 0.272 nan 8.370 nan 0.000 0.464 106 Q N -1.075 118.830 119.800 0.176 0.000 2.079 106 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 106 Q C 1.925 178.023 176.000 0.163 0.000 0.974 106 Q CA 1.133 57.013 55.803 0.128 0.000 0.840 106 Q CB -0.276 28.508 28.738 0.076 0.000 0.898 106 Q HN 0.497 nan 8.270 nan 0.000 0.430 107 Y N 1.543 121.886 120.300 0.071 0.000 2.114 107 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 107 Y C 2.458 178.535 175.900 0.296 0.000 1.165 107 Y CA 1.851 60.036 58.100 0.141 0.000 1.148 107 Y CB -0.066 38.424 38.460 0.050 0.000 0.972 107 Y HN -0.063 nan 8.280 nan 0.000 0.504 108 R N 0.320 121.075 120.500 0.425 0.000 2.080 108 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 108 R C 1.917 178.385 176.300 0.280 0.000 1.137 108 R CA 2.117 58.448 56.100 0.385 0.000 0.943 108 R CB -0.667 29.794 30.300 0.268 0.000 0.846 108 R HN 0.418 nan 8.270 nan 0.000 0.431 109 D N 0.697 121.201 120.400 0.173 0.000 2.133 109 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 109 D C 2.013 178.330 176.300 0.029 0.000 0.997 109 D CA 1.138 55.197 54.000 0.097 0.000 0.840 109 D CB -0.141 40.698 40.800 0.066 0.000 0.947 109 D HN 0.273 nan 8.370 nan 0.000 0.452 110 L N -1.000 120.215 121.223 -0.014 0.000 2.093 110 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 110 L C 1.899 178.593 176.870 -0.293 0.000 1.085 110 L CA 1.018 55.764 54.840 -0.156 0.000 0.755 110 L CB -0.142 41.809 42.059 -0.180 0.000 0.904 110 L HN 0.089 nan 8.230 nan 0.000 0.435 111 Y N -3.225 116.898 120.300 -0.294 0.000 2.462 111 Y HA 0.112 4.662 4.550 -0.000 0.000 0.253 111 Y C 1.419 176.932 175.900 -0.645 0.000 1.095 111 Y CA 0.170 57.968 58.100 -0.504 0.000 1.283 111 Y CB 0.570 38.581 38.460 -0.749 0.000 1.138 111 Y HN -0.023 nan 8.280 nan 0.000 0.522 112 F N -0.932 118.975 119.950 -0.072 0.000 2.778 112 F HA 0.185 4.712 4.527 -0.000 0.000 0.314 112 F C 0.509 176.269 175.800 -0.067 0.000 1.073 112 F CA -0.202 57.739 58.000 -0.100 0.000 1.218 112 F CB 0.354 39.303 39.000 -0.085 0.000 1.037 112 F HN -0.272 nan 8.300 nan 0.000 0.594 113 E N 1.103 121.365 120.200 0.103 0.000 2.297 113 E HA -0.056 4.294 4.350 -0.000 0.000 0.228 113 E C 0.427 177.069 176.600 0.070 0.000 1.213 113 E CA 0.453 56.882 56.400 0.047 0.000 0.712 113 E CB -1.360 28.337 29.700 -0.006 0.000 1.202 113 E HN 0.656 nan 8.360 nan 0.000 0.376 114 G N -1.717 107.143 108.800 0.102 0.000 2.302 114 G HA2 0.467 4.427 3.960 -0.000 0.000 0.276 114 G HA3 0.467 4.427 3.960 -0.000 0.000 0.276 114 G C 0.276 175.229 174.900 0.089 0.000 1.316 114 G CA -0.089 45.061 45.100 0.083 0.000 0.988 114 G HN 1.146 nan 8.290 nan 0.000 0.479 115 G N -2.439 106.400 108.800 0.066 0.000 2.741 115 G HA2 0.321 4.281 3.960 -0.000 0.000 0.222 115 G HA3 0.321 4.281 3.960 -0.000 0.000 0.222 115 G C -0.296 174.629 174.900 0.043 0.000 1.364 115 G CA 0.476 45.600 45.100 0.039 0.000 0.866 115 G HN 1.937 nan 8.290 nan 0.000 0.555 116 V N 0.376 120.310 119.914 0.034 0.000 2.680 116 V HA 0.820 4.940 4.120 -0.000 0.000 0.309 116 V C 0.500 176.636 176.094 0.069 0.000 1.052 116 V CA 0.159 62.508 62.300 0.082 0.000 0.908 116 V CB 1.717 33.599 31.823 0.098 0.000 1.001 116 V HN 1.847 nan 8.190 nan 0.000 0.431 117 S N 2.473 118.252 115.700 0.132 0.000 2.542 117 S HA 0.888 5.358 4.470 -0.000 0.000 0.293 117 S C -0.749 173.890 174.600 0.065 0.000 1.089 117 S CA -0.589 57.669 58.200 0.096 0.000 0.961 117 S CB 2.114 65.397 63.200 0.139 0.000 1.062 117 S HN 0.644 nan 8.310 nan 0.000 0.483 118 S N 0.878 116.527 115.700 -0.084 0.000 2.536 118 S HA 0.697 5.167 4.470 -0.000 0.000 0.271 118 S C -1.400 172.882 174.600 -0.530 0.000 1.134 118 S CA -0.662 57.331 58.200 -0.344 0.000 0.897 118 S CB 1.757 64.775 63.200 -0.304 0.000 1.094 118 S HN 0.784 nan 8.310 nan 0.000 0.473 119 V N 3.345 122.828 119.914 -0.719 0.000 2.531 119 V HA 0.537 4.657 4.120 -0.000 0.000 0.301 119 V C -1.801 173.893 176.094 -0.666 0.000 1.034 119 V CA -0.582 61.375 62.300 -0.571 0.000 0.865 119 V CB 1.275 32.901 31.823 -0.328 0.000 0.995 119 V HN 0.873 nan 8.190 nan 0.000 0.424 120 Y N 4.764 125.067 120.300 0.005 0.000 2.350 120 Y HA 0.697 5.247 4.550 -0.000 0.000 0.338 120 Y C -0.144 175.872 175.900 0.194 0.000 0.961 120 Y CA -0.916 57.239 58.100 0.091 0.000 1.100 120 Y CB 1.612 40.162 38.460 0.149 0.000 1.179 120 Y HN 0.382 nan 8.280 nan 0.000 0.454 121 L N 3.532 124.940 121.223 0.308 0.000 2.334 121 L HA 0.604 4.944 4.340 -0.000 0.000 0.276 121 L C -1.023 176.069 176.870 0.370 0.000 1.014 121 L CA -0.836 54.127 54.840 0.206 0.000 0.815 121 L CB 1.718 43.795 42.059 0.030 0.000 1.268 121 L HN 0.857 nan 8.230 nan 0.000 0.428 122 W N 1.000 122.364 121.300 0.107 0.000 3.107 122 W HA 0.486 5.146 4.660 -0.000 0.000 0.331 122 W C -1.192 175.394 176.519 0.112 0.000 1.204 122 W CA -0.870 56.530 57.345 0.092 0.000 1.184 122 W CB 0.616 30.134 29.460 0.097 0.000 1.421 122 W HN 0.251 nan 8.180 nan 0.000 0.544 123 D N 2.777 123.325 120.400 0.247 0.000 2.351 123 D HA 0.266 4.906 4.640 -0.000 0.000 0.251 123 D C -0.072 176.323 176.300 0.158 0.000 1.137 123 D CA 0.211 54.292 54.000 0.135 0.000 0.879 123 D CB 1.840 42.704 40.800 0.107 0.000 1.181 123 D HN 0.368 nan 8.370 nan 0.000 0.448 124 L N 1.452 122.718 121.223 0.071 0.000 2.693 124 L HA 0.181 4.521 4.340 -0.000 0.000 0.253 124 L C 1.314 178.211 176.870 0.044 0.000 1.155 124 L CA -0.803 54.079 54.840 0.069 0.000 1.026 124 L CB 0.856 42.913 42.059 -0.004 0.000 1.817 124 L HN 0.214 nan 8.230 nan 0.000 0.556 125 D N -1.191 119.234 120.400 0.042 0.000 2.178 125 D HA -0.047 4.593 4.640 -0.000 0.000 0.217 125 D C 0.629 176.847 176.300 -0.137 0.000 0.992 125 D CA 1.541 55.536 54.000 -0.008 0.000 0.895 125 D CB 0.059 40.916 40.800 0.096 0.000 1.031 125 D HN 0.351 nan 8.370 nan 0.000 0.453 126 H N -0.463 118.608 119.070 0.001 0.000 2.540 126 H HA 0.560 5.116 4.556 -0.000 0.000 0.264 126 H C 0.580 175.892 175.328 -0.026 0.000 1.427 126 H CA 0.164 56.208 56.048 -0.006 0.000 1.103 126 H CB 0.224 29.979 29.762 -0.012 0.000 1.572 126 H HN 0.257 nan 8.280 nan 0.000 0.511 127 G N -0.246 108.574 108.800 0.034 0.000 2.302 127 G HA2 0.119 4.079 3.960 -0.000 0.000 0.264 127 G HA3 0.119 4.079 3.960 -0.000 0.000 0.264 127 G C -1.410 173.520 174.900 0.051 0.000 1.335 127 G CA -0.447 44.660 45.100 0.012 0.000 0.982 127 G HN 0.294 nan 8.290 nan 0.000 0.473 128 F N -1.590 118.229 119.950 -0.218 0.000 2.726 128 F HA 0.984 5.511 4.527 -0.000 0.000 0.324 128 F C -0.088 175.448 175.800 -0.440 0.000 1.140 128 F CA -0.849 56.969 58.000 -0.303 0.000 0.964 128 F CB 1.352 40.186 39.000 -0.276 0.000 1.399 128 F HN 1.532 nan 8.300 nan 0.000 0.491 129 A N -0.049 122.409 122.820 -0.603 0.000 2.527 129 A HA 0.951 5.271 4.320 -0.000 0.000 0.293 129 A C -0.794 176.176 177.584 -1.024 0.000 1.117 129 A CA -0.489 50.963 52.037 -0.975 0.000 0.723 129 A CB 1.365 19.591 19.000 -1.290 0.000 1.313 129 A HN 1.757 nan 8.150 nan 0.000 0.411 130 G N -1.152 107.174 108.800 -0.789 0.000 2.690 130 G HA2 0.630 4.590 3.960 -0.000 0.000 0.293 130 G HA3 0.630 4.590 3.960 -0.000 0.000 0.293 130 G C -1.872 172.906 174.900 -0.204 0.000 1.399 130 G CA -0.379 44.482 45.100 -0.399 0.000 0.890 130 G HN 1.554 nan 8.290 nan 0.000 0.485 131 V N 1.358 121.291 119.914 0.032 0.000 2.540 131 V HA 0.723 4.843 4.120 -0.000 0.000 0.302 131 V C -0.972 175.074 176.094 -0.080 0.000 1.035 131 V CA -0.871 61.438 62.300 0.014 0.000 0.873 131 V CB 1.406 33.292 31.823 0.106 0.000 0.992 131 V HN 0.580 nan 8.190 nan 0.000 0.428 132 I N 7.516 128.001 120.570 -0.143 0.000 2.382 132 I HA 0.486 4.656 4.170 -0.000 0.000 0.286 132 I C -0.641 175.428 176.117 -0.080 0.000 1.002 132 I CA -0.224 60.916 61.300 -0.267 0.000 1.135 132 I CB 1.557 39.194 38.000 -0.605 0.000 1.288 132 I HN 0.368 nan 8.210 nan 0.000 0.448 133 L N 7.415 128.592 121.223 -0.077 0.000 2.341 133 L HA 0.682 5.022 4.340 -0.000 0.000 0.278 133 L C -0.683 176.193 176.870 0.012 0.000 1.005 133 L CA -0.592 54.249 54.840 0.001 0.000 0.818 133 L CB 1.839 43.925 42.059 0.045 0.000 1.259 133 L HN 0.465 nan 8.230 nan 0.000 0.418 134 I N 3.014 123.604 120.570 0.033 0.000 2.569 134 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 134 I C -0.656 175.463 176.117 0.004 0.000 1.088 134 I CA -0.541 60.738 61.300 -0.035 0.000 1.047 134 I CB 2.428 40.323 38.000 -0.174 0.000 1.237 134 I HN 0.526 nan 8.210 nan 0.000 0.421 135 K N 5.545 125.938 120.400 -0.012 0.000 2.463 135 K HA 0.567 4.887 4.320 -0.000 0.000 0.255 135 K C -1.258 175.364 176.600 0.037 0.000 0.942 135 K CA -0.735 55.594 56.287 0.070 0.000 0.814 135 K CB 1.777 34.323 32.500 0.077 0.000 1.122 135 K HN 0.466 nan 8.250 nan 0.000 0.425 136 K N 2.638 123.112 120.400 0.123 0.000 2.397 136 K HA 0.592 4.912 4.320 -0.000 0.000 0.253 136 K C -1.787 174.934 176.600 0.202 0.000 0.932 136 K CA -0.494 55.873 56.287 0.133 0.000 0.795 136 K CB 2.034 34.632 32.500 0.164 0.000 1.159 136 K HN 0.559 nan 8.250 nan 0.000 0.424 137 A N 2.648 125.557 122.820 0.149 0.000 2.340 137 A HA 0.764 5.084 4.320 -0.000 0.000 0.331 137 A C 0.040 177.701 177.584 0.127 0.000 1.140 137 A CA -0.431 51.694 52.037 0.147 0.000 0.801 137 A CB 1.173 20.237 19.000 0.105 0.000 1.234 137 A HN 0.818 nan 8.150 nan 0.000 0.469 138 G N 0.655 109.535 108.800 0.132 0.000 2.537 138 G HA2 0.470 4.430 3.960 -0.000 0.000 0.273 138 G HA3 0.470 4.430 3.960 -0.000 0.000 0.273 138 G C -0.656 174.290 174.900 0.077 0.000 1.189 138 G CA -0.379 44.783 45.100 0.103 0.000 0.881 138 G HN 0.816 nan 8.290 nan 0.000 0.535 139 D N -0.590 119.845 120.400 0.059 0.000 2.302 139 D HA 0.316 4.956 4.640 -0.000 0.000 0.248 139 D C 1.149 177.474 176.300 0.042 0.000 1.094 139 D CA -0.344 53.683 54.000 0.045 0.000 0.897 139 D CB 1.315 42.135 40.800 0.034 0.000 1.200 139 D HN 0.395 nan 8.370 nan 0.000 0.429 140 G N 0.469 109.291 108.800 0.036 0.000 2.848 140 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.208 140 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.208 140 G C 1.174 176.088 174.900 0.025 0.000 1.152 140 G CA -0.096 45.022 45.100 0.031 0.000 0.789 140 G HN 0.413 nan 8.290 nan 0.000 0.531 141 S N 0.029 115.743 115.700 0.023 0.000 2.371 141 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 141 S C 1.254 175.866 174.600 0.019 0.000 1.029 141 S CA 0.743 58.953 58.200 0.018 0.000 0.978 141 S CB 0.092 63.301 63.200 0.015 0.000 0.833 141 S HN 0.435 nan 8.310 nan 0.000 0.466 142 K N 0.950 121.364 120.400 0.023 0.000 2.087 142 K HA 0.297 4.617 4.320 -0.000 0.000 0.255 142 K C 0.534 177.152 176.600 0.029 0.000 0.988 142 K CA -0.633 55.668 56.287 0.023 0.000 0.915 142 K CB 0.462 32.976 32.500 0.024 0.000 1.043 142 K HN -0.262 nan 8.250 nan 0.000 0.457 143 K N 1.077 121.493 120.400 0.028 0.000 2.555 143 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 143 K C 0.003 176.628 176.600 0.042 0.000 1.032 143 K CA 0.642 56.948 56.287 0.031 0.000 1.004 143 K CB -0.155 32.361 32.500 0.026 0.000 0.804 143 K HN 0.499 nan 8.250 nan 0.000 0.496 144 I N 2.275 122.876 120.570 0.051 0.000 2.418 144 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 144 I C -0.083 176.084 176.117 0.084 0.000 1.008 144 I CA -0.879 60.463 61.300 0.071 0.000 1.104 144 I CB 1.701 39.747 38.000 0.077 0.000 1.264 144 I HN -0.315 nan 8.210 nan 0.000 0.438 145 K N 4.720 125.174 120.400 0.091 0.000 2.298 145 K HA 0.528 4.848 4.320 -0.000 0.000 0.280 145 K C 0.142 176.829 176.600 0.146 0.000 1.032 145 K CA -0.187 56.161 56.287 0.102 0.000 0.958 145 K CB 1.677 34.228 32.500 0.086 0.000 0.978 145 K HN 0.873 nan 8.250 nan 0.000 0.472 146 G N 0.591 109.487 108.800 0.160 0.000 2.682 146 G HA2 0.513 4.473 3.960 -0.000 0.000 0.300 146 G HA3 0.513 4.473 3.960 -0.000 0.000 0.300 146 G C -1.549 173.500 174.900 0.248 0.000 1.391 146 G CA -0.404 44.826 45.100 0.218 0.000 0.990 146 G HN 0.630 nan 8.290 nan 0.000 0.501 147 C N 2.256 121.761 119.300 0.342 0.000 2.985 147 C HA 0.883 5.342 4.460 -0.000 0.000 0.314 147 C C -1.899 173.375 174.990 0.473 0.000 1.215 147 C CA -0.725 58.529 59.018 0.394 0.000 1.414 147 C CB 1.513 29.482 27.740 0.382 0.000 1.842 147 C HN 0.822 nan 8.230 nan 0.000 0.477 148 W N 5.524 126.957 121.300 0.222 0.000 2.647 148 W HA 0.457 5.117 4.660 -0.000 0.000 0.328 148 W C -1.664 174.936 176.519 0.135 0.000 1.018 148 W CA -0.219 57.222 57.345 0.160 0.000 1.245 148 W CB 1.494 31.076 29.460 0.203 0.000 1.356 148 W HN 0.677 nan 8.180 nan 0.000 0.443 149 D N 3.918 124.337 120.400 0.031 0.000 2.308 149 D HA 0.279 4.919 4.640 -0.000 0.000 0.242 149 D C -0.749 175.464 176.300 -0.144 0.000 1.059 149 D CA -0.138 53.898 54.000 0.059 0.000 0.830 149 D CB 2.282 43.159 40.800 0.128 0.000 1.161 149 D HN 0.024 nan 8.370 nan 0.000 0.494 150 S N 1.682 117.402 115.700 0.032 0.000 2.449 150 S HA 0.543 5.013 4.470 -0.000 0.000 0.310 150 S C 0.075 174.583 174.600 -0.154 0.000 1.096 150 S CA -0.585 57.583 58.200 -0.054 0.000 1.095 150 S CB 0.801 64.152 63.200 0.250 0.000 1.007 150 S HN 0.284 nan 8.310 nan 0.000 0.474 151 I N 4.556 124.942 120.570 -0.306 0.000 2.448 151 I HA 0.306 4.476 4.170 -0.000 0.000 0.281 151 I C -0.708 175.221 176.117 -0.315 0.000 1.027 151 I CA -0.509 60.670 61.300 -0.202 0.000 1.111 151 I CB 0.970 38.941 38.000 -0.048 0.000 1.236 151 I HN 0.514 nan 8.210 nan 0.000 0.452 152 H N 5.779 124.834 119.070 -0.025 0.000 2.551 152 H HA 0.484 5.040 4.556 -0.000 0.000 0.321 152 H C -0.756 174.519 175.328 -0.087 0.000 1.028 152 H CA -0.630 55.380 56.048 -0.063 0.000 1.215 152 H CB 2.432 32.123 29.762 -0.119 0.000 1.414 152 H HN 0.188 nan 8.280 nan 0.000 0.480 153 V N 4.811 124.746 119.914 0.035 0.000 2.378 153 V HA 0.148 4.268 4.120 -0.000 0.000 0.288 153 V C 0.102 176.161 176.094 -0.059 0.000 1.016 153 V CA -0.682 61.596 62.300 -0.035 0.000 0.840 153 V CB 2.047 33.860 31.823 -0.016 0.000 0.994 153 V HN 0.430 nan 8.190 nan 0.000 0.431 154 V N 4.894 124.728 119.914 -0.135 0.000 2.547 154 V HA 0.605 4.725 4.120 -0.000 0.000 0.299 154 V C -0.288 175.652 176.094 -0.257 0.000 1.040 154 V CA -0.283 61.925 62.300 -0.154 0.000 0.913 154 V CB 1.988 33.731 31.823 -0.134 0.000 0.992 154 V HN 1.011 nan 8.190 nan 0.000 0.449 155 E N 4.154 124.219 120.200 -0.225 0.000 2.187 155 E HA 0.621 4.971 4.350 -0.000 0.000 0.268 155 E C -1.750 174.621 176.600 -0.381 0.000 0.896 155 E CA -0.623 55.592 56.400 -0.308 0.000 0.766 155 E CB 2.053 31.644 29.700 -0.183 0.000 1.142 155 E HN 0.540 nan 8.360 nan 0.000 0.408 156 V N 4.508 124.050 119.914 -0.620 0.000 2.357 156 V HA 0.277 4.397 4.120 -0.000 0.000 0.284 156 V C -0.529 175.247 176.094 -0.529 0.000 1.018 156 V CA -0.762 61.080 62.300 -0.763 0.000 0.841 156 V CB 1.294 32.343 31.823 -1.291 0.000 0.991 156 V HN 0.716 nan 8.190 nan 0.000 0.437 157 Q N 3.111 122.687 119.800 -0.373 0.000 2.431 157 Q HA 0.383 4.723 4.340 -0.000 0.000 0.249 157 Q C -0.442 175.474 176.000 -0.140 0.000 1.025 157 Q CA -0.223 55.475 55.803 -0.175 0.000 0.835 157 Q CB 1.808 30.507 28.738 -0.065 0.000 1.207 157 Q HN 0.703 nan 8.270 nan 0.000 0.490 158 E N 2.815 122.968 120.200 -0.078 0.000 2.344 158 E HA 0.052 4.402 4.350 -0.000 0.000 0.270 158 E C -0.295 176.320 176.600 0.024 0.000 1.021 158 E CA -0.195 56.206 56.400 0.002 0.000 0.887 158 E CB 0.730 30.478 29.700 0.079 0.000 0.997 158 E HN 0.177 nan 8.360 nan 0.000 0.429 159 K N 1.312 121.722 120.400 0.017 0.000 2.168 159 K HA 0.063 4.383 4.320 -0.000 0.000 0.258 159 K C 1.103 177.725 176.600 0.036 0.000 1.010 159 K CA -0.050 56.246 56.287 0.015 0.000 0.929 159 K CB 1.041 33.543 32.500 0.003 0.000 0.998 159 K HN 0.566 nan 8.250 nan 0.000 0.479 160 S N -0.200 115.519 115.700 0.032 0.000 2.442 160 S HA -0.178 4.292 4.470 -0.000 0.000 0.236 160 S C 1.850 176.470 174.600 0.033 0.000 1.007 160 S CA 1.461 59.686 58.200 0.042 0.000 0.965 160 S CB -0.404 62.816 63.200 0.034 0.000 0.773 160 S HN 0.645 nan 8.310 nan 0.000 0.504 161 S N 1.492 117.207 115.700 0.025 0.000 2.383 161 S HA 0.380 4.850 4.470 -0.000 0.000 0.227 161 S C 1.493 176.109 174.600 0.025 0.000 1.026 161 S CA 0.298 58.511 58.200 0.021 0.000 0.981 161 S CB -1.455 61.754 63.200 0.014 0.000 0.818 161 S HN 1.524 nan 8.310 nan 0.000 0.472 162 G N 1.444 110.264 108.800 0.033 0.000 2.725 162 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 162 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 162 G C 0.215 175.126 174.900 0.019 0.000 1.357 162 G CA -0.039 45.081 45.100 0.033 0.000 0.866 162 G HN 0.541 nan 8.290 nan 0.000 0.548 163 R N -2.207 118.296 120.500 0.005 0.000 3.943 163 R HA -0.178 4.162 4.340 -0.000 0.000 0.459 163 R C 0.908 177.215 176.300 0.013 0.000 0.939 163 R CA 2.921 59.022 56.100 0.001 0.000 1.515 163 R CB -1.693 28.610 30.300 0.005 0.000 2.164 163 R HN 1.740 nan 8.270 nan 0.000 0.516 164 T N -1.410 113.158 114.554 0.023 0.000 2.956 164 T HA 0.795 5.145 4.350 -0.000 0.000 0.312 164 T C -1.883 172.836 174.700 0.033 0.000 1.151 164 T CA 0.054 62.176 62.100 0.038 0.000 1.024 164 T CB 1.883 70.771 68.868 0.032 0.000 1.140 164 T HN 0.407 nan 8.240 nan 0.000 0.473 165 A N 2.832 125.670 122.820 0.031 0.000 2.587 165 A HA 0.721 5.041 4.320 -0.000 0.000 0.293 165 A C -1.760 175.733 177.584 -0.152 0.000 1.087 165 A CA -0.661 51.320 52.037 -0.094 0.000 0.692 165 A CB 1.440 20.340 19.000 -0.166 0.000 1.291 165 A HN 0.992 nan 8.150 nan 0.000 0.407 166 H N 0.019 118.877 119.070 -0.354 0.000 2.476 166 H HA 0.669 5.225 4.556 -0.000 0.000 0.328 166 H C -1.890 173.192 175.328 -0.411 0.000 1.073 166 H CA -0.276 55.620 56.048 -0.253 0.000 1.229 166 H CB 0.591 30.268 29.762 -0.140 0.000 1.432 166 H HN 0.489 nan 8.280 nan 0.000 0.477 167 Y N 3.474 123.473 120.300 -0.502 0.000 2.335 167 Y HA 0.344 4.894 4.550 -0.000 0.000 0.338 167 Y C 0.050 175.671 175.900 -0.466 0.000 0.977 167 Y CA -0.823 57.040 58.100 -0.395 0.000 1.114 167 Y CB 1.417 39.739 38.460 -0.228 0.000 1.182 167 Y HN 0.403 nan 8.280 nan 0.000 0.463 168 K N 3.866 124.152 120.400 -0.191 0.000 2.265 168 K HA 0.505 4.825 4.320 -0.000 0.000 0.267 168 K C -1.554 175.006 176.600 -0.066 0.000 0.994 168 K CA -0.900 55.311 56.287 -0.126 0.000 0.860 168 K CB 1.781 34.231 32.500 -0.084 0.000 1.099 168 K HN 0.425 nan 8.250 nan 0.000 0.448 169 L N 2.392 123.591 121.223 -0.039 0.000 2.325 169 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 169 L C -1.014 175.863 176.870 0.012 0.000 1.004 169 L CA 0.088 54.918 54.840 -0.017 0.000 0.823 169 L CB 2.033 44.081 42.059 -0.019 0.000 1.236 169 L HN 0.462 nan 8.230 nan 0.000 0.415 170 T N 3.365 117.934 114.554 0.025 0.000 2.791 170 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 170 T C -0.552 174.179 174.700 0.051 0.000 0.999 170 T CA -0.366 61.756 62.100 0.038 0.000 0.952 170 T CB 0.957 69.849 68.868 0.039 0.000 0.938 170 T HN 0.600 nan 8.240 nan 0.000 0.444 171 S N 2.403 118.136 115.700 0.055 0.000 2.473 171 S HA 0.715 5.185 4.470 -0.000 0.000 0.307 171 S C -0.201 174.369 174.600 -0.050 0.000 1.094 171 S CA -0.708 57.513 58.200 0.035 0.000 1.070 171 S CB 1.554 64.878 63.200 0.206 0.000 1.019 171 S HN 0.654 nan 8.310 nan 0.000 0.480 172 T N 2.295 116.765 114.554 -0.139 0.000 2.861 172 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 172 T C -0.813 173.738 174.700 -0.248 0.000 1.003 172 T CA -0.492 61.519 62.100 -0.149 0.000 0.977 172 T CB 1.395 70.205 68.868 -0.096 0.000 0.996 172 T HN 0.326 nan 8.240 nan 0.000 0.448 173 V N 4.301 124.038 119.914 -0.294 0.000 2.448 173 V HA 0.501 4.621 4.120 -0.000 0.000 0.295 173 V C -0.332 175.446 176.094 -0.526 0.000 1.025 173 V CA -0.734 61.267 62.300 -0.498 0.000 0.859 173 V CB 1.595 33.007 31.823 -0.685 0.000 0.988 173 V HN 0.855 nan 8.190 nan 0.000 0.431 174 M N 5.757 125.035 119.600 -0.538 0.000 2.205 174 M HA 0.546 5.026 4.480 -0.000 0.000 0.344 174 M C -1.247 174.559 176.300 -0.822 0.000 1.085 174 M CA -0.642 54.306 55.300 -0.587 0.000 1.001 174 M CB 1.792 34.251 32.600 -0.235 0.000 1.626 174 M HN 0.439 nan 8.290 nan 0.000 0.442 175 L N 4.497 125.115 121.223 -1.009 0.000 2.349 175 L HA 0.628 4.968 4.340 -0.000 0.000 0.278 175 L C -2.164 174.297 176.870 -0.683 0.000 0.996 175 L CA -0.049 54.340 54.840 -0.752 0.000 0.825 175 L CB 1.160 42.708 42.059 -0.851 0.000 1.243 175 L HN 0.646 nan 8.230 nan 0.000 0.412 176 W N 6.553 127.912 121.300 0.097 0.000 2.619 176 W HA 0.731 5.391 4.660 -0.000 0.000 0.327 176 W C -1.207 175.408 176.519 0.161 0.000 1.027 176 W CA -0.511 56.915 57.345 0.136 0.000 1.233 176 W CB 1.364 30.878 29.460 0.090 0.000 1.370 176 W HN 0.255 nan 8.180 nan 0.000 0.453 177 L N 3.177 124.633 121.223 0.388 0.000 2.388 177 L HA 0.664 5.004 4.340 -0.000 0.000 0.264 177 L C -0.349 176.667 176.870 0.244 0.000 0.998 177 L CA -1.061 53.960 54.840 0.302 0.000 0.817 177 L CB 2.326 44.583 42.059 0.329 0.000 1.338 177 L HN 0.372 nan 8.230 nan 0.000 0.414 178 Q N 1.581 121.493 119.800 0.186 0.000 2.468 178 Q HA 0.504 4.844 4.340 -0.000 0.000 0.263 178 Q C -1.996 174.066 176.000 0.103 0.000 0.979 178 Q CA -0.405 55.480 55.803 0.138 0.000 0.932 178 Q CB 2.825 31.640 28.738 0.129 0.000 1.462 178 Q HN 0.813 nan 8.270 nan 0.000 0.403 179 T N 0.252 114.855 114.554 0.083 0.000 2.894 179 T HA 0.498 4.848 4.350 -0.000 0.000 0.309 179 T C -0.269 174.461 174.700 0.049 0.000 1.208 179 T CA -0.848 61.290 62.100 0.063 0.000 1.016 179 T CB 1.010 69.914 68.868 0.061 0.000 1.192 179 T HN 0.637 nan 8.240 nan 0.000 0.491 180 N N -0.224 118.499 118.700 0.039 0.000 2.275 180 N HA 0.152 4.892 4.740 -0.000 0.000 0.236 180 N C -0.539 174.987 175.510 0.027 0.000 1.154 180 N CA -0.615 52.453 53.050 0.031 0.000 0.866 180 N CB 0.446 38.949 38.487 0.025 0.000 1.093 180 N HN 0.405 nan 8.380 nan 0.000 0.515 181 K N 1.251 121.669 120.400 0.030 0.000 2.437 181 K HA -0.081 4.239 4.320 -0.000 0.000 0.277 181 K C 1.530 178.144 176.600 0.023 0.000 1.073 181 K CA 0.325 56.628 56.287 0.026 0.000 1.105 181 K CB 0.456 32.973 32.500 0.028 0.000 0.881 181 K HN 0.262 nan 8.250 nan 0.000 0.475 182 T N 0.473 115.038 114.554 0.019 0.000 2.778 182 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 182 T C 2.002 176.712 174.700 0.016 0.000 1.050 182 T CA 1.501 63.611 62.100 0.016 0.000 1.137 182 T CB -0.433 68.443 68.868 0.013 0.000 0.860 182 T HN 0.673 nan 8.240 nan 0.000 0.468 183 G N 1.475 110.285 108.800 0.017 0.000 2.505 183 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 183 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 183 G C 1.572 176.483 174.900 0.019 0.000 1.145 183 G CA 1.344 46.455 45.100 0.017 0.000 0.761 183 G HN 0.950 nan 8.290 nan 0.000 0.571 184 S N -0.707 115.007 115.700 0.022 0.000 2.741 184 S HA 0.527 4.997 4.470 -0.000 0.000 0.247 184 S C 1.273 175.888 174.600 0.024 0.000 1.050 184 S CA 0.566 58.780 58.200 0.024 0.000 1.025 184 S CB 0.276 63.494 63.200 0.030 0.000 0.897 184 S HN 1.522 nan 8.310 nan 0.000 0.508 185 G N 2.358 111.170 108.800 0.021 0.000 2.622 185 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.307 185 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.307 185 G C 0.138 175.052 174.900 0.024 0.000 1.226 185 G CA 0.514 45.626 45.100 0.020 0.000 0.997 185 G HN 1.477 nan 8.290 nan 0.000 0.551 186 T N -1.676 112.893 114.554 0.025 0.000 2.907 186 T HA 0.668 5.018 4.350 -0.000 0.000 0.284 186 T C 0.026 174.748 174.700 0.037 0.000 1.004 186 T CA 0.322 62.441 62.100 0.031 0.000 1.063 186 T CB 1.930 70.814 68.868 0.028 0.000 0.992 186 T HN 1.153 nan 8.240 nan 0.000 0.483 187 M N 3.201 122.830 119.600 0.048 0.000 2.183 187 M HA 0.393 4.873 4.480 -0.000 0.000 0.277 187 M C -1.910 174.435 176.300 0.075 0.000 0.995 187 M CA -0.584 54.749 55.300 0.056 0.000 0.969 187 M CB 1.559 34.195 32.600 0.060 0.000 1.659 187 M HN 0.698 nan 8.290 nan 0.000 0.462 188 N N 5.018 123.763 118.700 0.074 0.000 2.442 188 N HA 0.476 5.216 4.740 -0.000 0.000 0.274 188 N C -2.278 173.288 175.510 0.094 0.000 1.002 188 N CA -0.383 52.728 53.050 0.102 0.000 0.910 188 N CB 1.922 40.467 38.487 0.097 0.000 1.244 188 N HN 0.757 nan 8.380 nan 0.000 0.492 189 L N 3.393 124.691 121.223 0.124 0.000 2.318 189 L HA 0.828 5.168 4.340 -0.000 0.000 0.277 189 L C -0.089 176.855 176.870 0.125 0.000 1.008 189 L CA -0.234 54.639 54.840 0.054 0.000 0.846 189 L CB 1.059 43.150 42.059 0.054 0.000 1.220 189 L HN 0.589 nan 8.230 nan 0.000 0.423 190 G N 1.811 110.642 108.800 0.050 0.000 2.725 190 G HA2 0.827 4.787 3.960 -0.000 0.000 0.288 190 G HA3 0.827 4.787 3.960 -0.000 0.000 0.288 190 G C -0.586 174.190 174.900 -0.207 0.000 1.399 190 G CA -0.245 44.910 45.100 0.092 0.000 0.859 190 G HN 1.151 nan 8.290 nan 0.000 0.479 191 G N -1.049 107.353 108.800 -0.665 0.000 2.250 191 G HA2 0.583 4.543 3.960 -0.000 0.000 0.252 191 G HA3 0.583 4.543 3.960 -0.000 0.000 0.252 191 G C -0.340 174.240 174.900 -0.534 0.000 1.325 191 G CA 0.708 45.518 45.100 -0.482 0.000 1.091 191 G HN 2.369 nan 8.290 nan 0.000 0.476 192 S N -1.474 114.067 115.700 -0.266 0.000 2.588 192 S HA 0.811 5.281 4.470 -0.000 0.000 0.269 192 S C -1.197 173.319 174.600 -0.140 0.000 1.157 192 S CA -0.819 57.236 58.200 -0.242 0.000 0.824 192 S CB 1.856 64.921 63.200 -0.225 0.000 1.126 192 S HN 1.251 nan 8.310 nan 0.000 0.464 193 L N 0.781 121.915 121.223 -0.149 0.000 2.354 193 L HA 0.805 5.145 4.340 -0.000 0.000 0.264 193 L C -0.621 176.194 176.870 -0.093 0.000 1.008 193 L CA -0.629 54.153 54.840 -0.097 0.000 0.819 193 L CB 2.641 44.653 42.059 -0.079 0.000 1.339 193 L HN 0.836 nan 8.230 nan 0.000 0.420 194 T N 1.028 115.549 114.554 -0.055 0.000 2.900 194 T HA 0.672 5.022 4.350 -0.000 0.000 0.295 194 T C -0.633 174.059 174.700 -0.014 0.000 1.044 194 T CA -0.763 61.316 62.100 -0.036 0.000 0.995 194 T CB 2.343 71.197 68.868 -0.023 0.000 1.072 194 T HN 0.480 nan 8.240 nan 0.000 0.473 195 R N 0.868 121.368 120.500 0.001 0.000 2.799 195 R HA 0.567 4.907 4.340 -0.000 0.000 0.270 195 R C -1.292 175.022 176.300 0.023 0.000 1.010 195 R CA -0.932 55.176 56.100 0.014 0.000 0.916 195 R CB 2.263 32.575 30.300 0.020 0.000 1.228 195 R HN 0.525 nan 8.270 nan 0.000 0.469 196 Q N 1.186 120.999 119.800 0.022 0.000 2.337 196 Q HA 0.479 4.819 4.340 -0.000 0.000 0.270 196 Q C -1.228 174.784 176.000 0.019 0.000 1.043 196 Q CA -0.432 55.384 55.803 0.022 0.000 0.794 196 Q CB 2.871 31.622 28.738 0.021 0.000 1.281 196 Q HN 0.325 nan 8.270 nan 0.000 0.446 197 M N 1.458 121.065 119.600 0.012 0.000 2.598 197 M HA 0.440 4.920 4.480 -0.000 0.000 0.317 197 M C -1.160 175.133 176.300 -0.011 0.000 1.179 197 M CA -0.280 55.022 55.300 0.005 0.000 0.936 197 M CB 2.263 34.862 32.600 -0.002 0.000 1.713 197 M HN 0.461 nan 8.290 nan 0.000 0.460 198 E N 2.334 122.530 120.200 -0.007 0.000 2.294 198 E HA 0.456 4.806 4.350 -0.000 0.000 0.272 198 E C -1.786 174.810 176.600 -0.006 0.000 0.896 198 E CA -0.503 55.873 56.400 -0.041 0.000 0.802 198 E CB 1.752 31.476 29.700 0.039 0.000 1.267 198 E HN 0.518 nan 8.360 nan 0.000 0.406 199 K N 2.737 123.090 120.400 -0.079 0.000 2.527 199 K HA 0.313 4.633 4.320 -0.000 0.000 0.260 199 K C -1.570 175.107 176.600 0.127 0.000 0.937 199 K CA -0.737 55.581 56.287 0.053 0.000 0.826 199 K CB 1.530 34.056 32.500 0.043 0.000 1.359 199 K HN 0.397 nan 8.250 nan 0.000 0.434 200 D N 2.150 122.687 120.400 0.228 0.000 2.175 200 D HA 0.293 4.933 4.640 -0.000 0.000 0.248 200 D C -0.805 175.612 176.300 0.196 0.000 1.047 200 D CA -0.047 54.099 54.000 0.244 0.000 0.883 200 D CB 1.921 42.838 40.800 0.196 0.000 1.180 200 D HN 0.424 nan 8.370 nan 0.000 0.438 201 E N -0.258 120.084 120.200 0.236 0.000 2.392 201 E HA 0.215 4.565 4.350 -0.000 0.000 0.279 201 E C -1.112 175.579 176.600 0.152 0.000 0.964 201 E CA -0.662 55.846 56.400 0.179 0.000 0.777 201 E CB 1.916 31.708 29.700 0.152 0.000 1.249 201 E HN 0.148 nan 8.360 nan 0.000 0.449 202 T N 1.055 115.660 114.554 0.084 0.000 2.902 202 T HA 0.138 4.488 4.350 -0.000 0.000 0.301 202 T C -0.207 174.517 174.700 0.040 0.000 1.012 202 T CA -0.126 62.004 62.100 0.050 0.000 1.151 202 T CB 0.211 69.095 68.868 0.026 0.000 0.946 202 T HN 0.109 nan 8.240 nan 0.000 0.542 203 V N 4.548 124.467 119.914 0.009 0.000 2.257 203 V HA 0.357 4.477 4.120 -0.000 0.000 0.269 203 V C 0.621 176.683 176.094 -0.053 0.000 1.040 203 V CA -0.675 61.590 62.300 -0.059 0.000 0.813 203 V CB 0.181 31.913 31.823 -0.150 0.000 1.065 203 V HN 1.073 nan 8.190 nan 0.000 0.457 204 S N 1.829 117.505 115.700 -0.040 0.000 2.667 204 S HA 0.462 4.932 4.470 -0.000 0.000 0.292 204 S C 0.554 175.135 174.600 -0.032 0.000 1.108 204 S CA -0.405 57.778 58.200 -0.028 0.000 0.992 204 S CB 1.572 64.763 63.200 -0.015 0.000 1.269 204 S HN 0.406 nan 8.310 nan 0.000 0.528 205 D N 0.666 121.055 120.400 -0.019 0.000 2.216 205 D HA 0.074 4.714 4.640 -0.000 0.000 0.208 205 D C 2.202 178.494 176.300 -0.013 0.000 0.960 205 D CA 1.474 55.465 54.000 -0.015 0.000 0.861 205 D CB -0.220 40.575 40.800 -0.009 0.000 0.985 205 D HN 0.576 nan 8.370 nan 0.000 0.493 206 S N -1.328 114.364 115.700 -0.012 0.000 2.461 206 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 206 S C 1.209 175.800 174.600 -0.015 0.000 1.005 206 S CA 0.113 58.307 58.200 -0.011 0.000 0.942 206 S CB 0.178 63.373 63.200 -0.009 0.000 0.776 206 S HN 0.004 nan 8.310 nan 0.000 0.514 207 S N 3.203 118.891 115.700 -0.018 0.000 2.158 207 S HA 0.457 4.927 4.470 -0.000 0.000 0.160 207 S C -2.596 171.985 174.600 -0.032 0.000 1.693 207 S CA -1.579 56.608 58.200 -0.022 0.000 1.251 207 S CB 0.744 63.933 63.200 -0.018 0.000 1.153 207 S HN 0.270 nan 8.310 nan 0.000 0.439 208 P HA 0.225 nan 4.420 nan 0.000 0.318 208 P C 0.716 178.011 177.300 -0.008 0.000 1.309 208 P CA -0.128 62.945 63.100 -0.045 0.000 0.736 208 P CB 0.548 32.249 31.700 0.001 0.000 1.440 209 H N -0.887 118.261 119.070 0.129 0.000 2.307 209 H HA 0.032 4.588 4.556 -0.000 0.000 0.303 209 H C 2.108 177.504 175.328 0.114 0.000 1.073 209 H CA 1.413 57.584 56.048 0.205 0.000 1.338 209 H CB -0.776 29.191 29.762 0.340 0.000 1.389 209 H HN 0.226 nan 8.280 nan 0.000 0.503 210 I N 0.694 121.402 120.570 0.231 0.000 2.194 210 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 210 I C 2.768 178.895 176.117 0.016 0.000 1.093 210 I CA 1.105 62.486 61.300 0.135 0.000 1.355 210 I CB -0.330 37.727 38.000 0.095 0.000 1.046 210 I HN 0.170 nan 8.210 nan 0.000 0.413 211 A N 0.928 123.743 122.820 -0.008 0.000 1.877 211 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 211 A C 2.063 179.591 177.584 -0.094 0.000 1.186 211 A CA 2.104 54.105 52.037 -0.059 0.000 0.620 211 A CB -0.675 18.301 19.000 -0.040 0.000 0.822 211 A HN 0.405 nan 8.150 nan 0.000 0.443 212 N N 0.178 118.813 118.700 -0.107 0.000 2.084 212 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 212 N C 1.620 176.902 175.510 -0.381 0.000 1.030 212 N CA 1.607 54.497 53.050 -0.267 0.000 0.849 212 N CB -0.495 37.772 38.487 -0.366 0.000 1.012 212 N HN 0.575 nan 8.380 nan 0.000 0.423 213 I N 0.472 120.869 120.570 -0.288 0.000 2.179 213 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 213 I C 2.441 178.520 176.117 -0.064 0.000 1.088 213 I CA 1.282 62.470 61.300 -0.187 0.000 1.357 213 I CB -0.835 37.173 38.000 0.013 0.000 1.051 213 I HN 0.146 nan 8.210 nan 0.000 0.409 214 G N 0.900 109.672 108.800 -0.047 0.000 2.553 214 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 214 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 214 G C 1.791 176.606 174.900 -0.142 0.000 1.195 214 G CA 0.831 45.818 45.100 -0.188 0.000 0.779 214 G HN 0.292 nan 8.290 nan 0.000 0.577 215 R N -0.380 120.051 120.500 -0.115 0.000 2.103 215 R HA 0.007 4.347 4.340 -0.000 0.000 0.242 215 R C 2.719 178.974 176.300 -0.076 0.000 1.142 215 R CA 1.098 57.155 56.100 -0.072 0.000 0.960 215 R CB -0.491 29.766 30.300 -0.072 0.000 0.858 215 R HN 0.350 nan 8.270 nan 0.000 0.439 216 L N 0.013 121.163 121.223 -0.122 0.000 2.017 216 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 216 L C 2.362 179.166 176.870 -0.111 0.000 1.073 216 L CA 1.133 55.904 54.840 -0.116 0.000 0.745 216 L CB -0.295 41.667 42.059 -0.163 0.000 0.894 216 L HN 0.038 nan 8.230 nan 0.000 0.432 217 V N -0.206 119.610 119.914 -0.162 0.000 2.261 217 V HA -0.347 3.773 4.120 -0.000 0.000 0.246 217 V C 2.423 178.408 176.094 -0.182 0.000 1.047 217 V CA 2.178 64.294 62.300 -0.305 0.000 1.015 217 V CB -0.591 30.988 31.823 -0.407 0.000 0.642 217 V HN 0.547 nan 8.190 nan 0.000 0.446 218 E N 0.168 120.319 120.200 -0.080 0.000 2.086 218 E HA -0.335 4.015 4.350 -0.000 0.000 0.200 218 E C 1.829 178.439 176.600 0.017 0.000 1.012 218 E CA 2.150 58.590 56.400 0.066 0.000 0.812 218 E CB -0.191 29.615 29.700 0.177 0.000 0.743 218 E HN 0.646 nan 8.360 nan 0.000 0.453 219 D N -0.395 120.010 120.400 0.009 0.000 2.117 219 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 219 D C 1.848 178.164 176.300 0.028 0.000 0.987 219 D CA 1.414 55.426 54.000 0.019 0.000 0.829 219 D CB -0.133 40.671 40.800 0.007 0.000 0.961 219 D HN 0.207 nan 8.370 nan 0.000 0.460 220 M N 0.420 120.034 119.600 0.023 0.000 2.099 220 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 220 M C 1.852 178.222 176.300 0.116 0.000 1.067 220 M CA 1.653 56.991 55.300 0.062 0.000 1.124 220 M CB -0.136 32.505 32.600 0.069 0.000 1.353 220 M HN -0.081 nan 8.290 nan 0.000 0.410 221 E N -0.505 119.779 120.200 0.139 0.000 2.110 221 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 221 E C 1.598 178.281 176.600 0.138 0.000 0.988 221 E CA 1.291 57.832 56.400 0.235 0.000 0.804 221 E CB -0.016 29.860 29.700 0.292 0.000 0.745 221 E HN 0.548 nan 8.360 nan 0.000 0.458 222 N N 0.582 119.306 118.700 0.040 0.000 2.188 222 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 222 N C 1.523 177.077 175.510 0.074 0.000 1.018 222 N CA 0.970 54.046 53.050 0.042 0.000 0.858 222 N CB -0.117 38.398 38.487 0.045 0.000 0.989 222 N HN 0.073 nan 8.380 nan 0.000 0.426 223 K N 0.355 120.797 120.400 0.071 0.000 2.155 223 K HA 0.126 4.446 4.320 -0.000 0.000 0.203 223 K C 1.875 178.516 176.600 0.070 0.000 1.052 223 K CA 0.542 56.867 56.287 0.063 0.000 0.948 223 K CB 0.076 32.606 32.500 0.050 0.000 0.728 223 K HN 0.090 nan 8.250 nan 0.000 0.448 224 I N 0.132 120.756 120.570 0.091 0.000 2.233 224 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 224 I C 2.528 178.704 176.117 0.097 0.000 1.093 224 I CA 0.736 62.081 61.300 0.074 0.000 1.380 224 I CB -0.232 37.809 38.000 0.069 0.000 1.067 224 I HN 0.155 nan 8.210 nan 0.000 0.413 225 R N 0.468 121.088 120.500 0.201 0.000 2.133 225 R HA -0.230 4.110 4.340 -0.000 0.000 0.247 225 R C 2.434 178.824 176.300 0.150 0.000 1.151 225 R CA 2.011 58.272 56.100 0.268 0.000 0.971 225 R CB -0.251 30.184 30.300 0.225 0.000 0.866 225 R HN 0.266 nan 8.270 nan 0.000 0.447 226 S N -0.748 115.015 115.700 0.105 0.000 2.336 226 S HA -0.128 4.342 4.470 -0.000 0.000 0.214 226 S C 1.882 176.522 174.600 0.067 0.000 1.032 226 S CA 2.095 60.344 58.200 0.081 0.000 1.001 226 S CB -0.344 62.895 63.200 0.065 0.000 0.953 226 S HN 0.661 nan 8.310 nan 0.000 0.430 227 T N 1.762 116.345 114.554 0.047 0.000 2.803 227 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 227 T C 1.859 176.568 174.700 0.016 0.000 1.052 227 T CA 1.339 63.457 62.100 0.030 0.000 1.136 227 T CB -0.763 68.116 68.868 0.018 0.000 0.864 227 T HN 0.294 nan 8.240 nan 0.000 0.467 228 L N 1.828 123.043 121.223 -0.014 0.000 1.971 228 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 228 L C 3.111 179.924 176.870 -0.095 0.000 1.072 228 L CA 2.020 56.796 54.840 -0.105 0.000 0.758 228 L CB -0.792 41.132 42.059 -0.225 0.000 0.889 228 L HN 0.438 nan 8.230 nan 0.000 0.433 229 N N -0.023 118.690 118.700 0.021 0.000 2.094 229 N HA -0.293 4.447 4.740 -0.000 0.000 0.191 229 N C 1.818 177.430 175.510 0.170 0.000 1.023 229 N CA 1.873 55.037 53.050 0.191 0.000 0.857 229 N CB -0.055 38.595 38.487 0.270 0.000 1.013 229 N HN 0.444 nan 8.380 nan 0.000 0.426 230 E N -0.225 120.035 120.200 0.101 0.000 2.107 230 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 230 E C 1.956 178.587 176.600 0.051 0.000 0.982 230 E CA 0.505 56.957 56.400 0.085 0.000 0.809 230 E CB 0.171 29.908 29.700 0.062 0.000 0.756 230 E HN 0.339 nan 8.360 nan 0.000 0.459 231 I N 0.198 120.785 120.570 0.027 0.000 2.235 231 I HA -0.194 3.976 4.170 -0.000 0.000 0.241 231 I C 2.111 178.198 176.117 -0.049 0.000 1.085 231 I CA 1.097 62.398 61.300 0.002 0.000 1.378 231 I CB -1.458 36.550 38.000 0.012 0.000 1.076 231 I HN 0.184 nan 8.210 nan 0.000 0.415 232 Y N 0.544 120.629 120.300 -0.358 0.000 2.070 232 Y HA -0.271 4.279 4.550 -0.000 0.000 0.280 232 Y C 2.394 178.009 175.900 -0.474 0.000 1.148 232 Y CA 1.832 59.589 58.100 -0.572 0.000 1.125 232 Y CB -0.348 37.448 38.460 -1.106 0.000 0.975 232 Y HN 0.023 nan 8.280 nan 0.000 0.492 233 F N -1.945 118.116 119.950 0.185 0.000 2.746 233 F HA 0.239 4.766 4.527 -0.000 0.000 0.297 233 F C 1.893 177.732 175.800 0.066 0.000 1.113 233 F CA 0.432 58.496 58.000 0.107 0.000 1.367 233 F CB -0.818 38.241 39.000 0.098 0.000 1.111 233 F HN -0.058 nan 8.300 nan 0.000 0.590 234 G N 0.008 108.908 108.800 0.168 0.000 2.724 234 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.217 234 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.217 234 G C 1.530 176.462 174.900 0.054 0.000 1.251 234 G CA 0.164 45.328 45.100 0.106 0.000 0.867 234 G HN 0.060 nan 8.290 nan 0.000 0.590 235 K N 0.575 120.988 120.400 0.021 0.000 1.985 235 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 235 K C 2.813 179.400 176.600 -0.022 0.000 1.047 235 K CA 2.346 58.630 56.287 -0.004 0.000 0.932 235 K CB -0.922 31.567 32.500 -0.019 0.000 0.716 235 K HN 0.388 nan 8.250 nan 0.000 0.439 236 T N -1.075 113.446 114.554 -0.056 0.000 2.759 236 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 236 T C 1.950 176.634 174.700 -0.027 0.000 1.042 236 T CA 1.626 63.682 62.100 -0.073 0.000 1.140 236 T CB -0.276 68.502 68.868 -0.149 0.000 0.864 236 T HN 0.292 nan 8.240 nan 0.000 0.455 237 K N 0.846 121.251 120.400 0.009 0.000 2.097 237 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 237 K C 1.778 178.393 176.600 0.025 0.000 1.050 237 K CA 1.670 57.979 56.287 0.035 0.000 0.938 237 K CB -0.227 32.319 32.500 0.077 0.000 0.718 237 K HN 0.279 nan 8.250 nan 0.000 0.442 238 D N 0.903 121.316 120.400 0.021 0.000 2.144 238 D HA -0.133 4.506 4.640 -0.000 0.000 0.199 238 D C 1.861 178.165 176.300 0.007 0.000 0.984 238 D CA 0.997 55.007 54.000 0.016 0.000 0.834 238 D CB -0.132 40.678 40.800 0.016 0.000 0.955 238 D HN 0.264 nan 8.370 nan 0.000 0.465 239 I N 0.350 120.919 120.570 -0.002 0.000 2.127 239 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 239 I C 2.394 178.509 176.117 -0.004 0.000 1.075 239 I CA 0.727 62.022 61.300 -0.008 0.000 1.334 239 I CB -0.369 37.619 38.000 -0.020 0.000 1.040 239 I HN -0.096 nan 8.210 nan 0.000 0.405 240 V N 1.261 121.174 119.914 -0.002 0.000 2.252 240 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 240 V C 2.107 178.206 176.094 0.007 0.000 1.056 240 V CA 2.233 64.535 62.300 0.003 0.000 1.022 240 V CB -0.914 30.915 31.823 0.010 0.000 0.641 240 V HN 0.479 nan 8.190 nan 0.000 0.445 241 N N 0.725 119.432 118.700 0.011 0.000 2.443 241 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 241 N C 1.706 177.221 175.510 0.009 0.000 1.037 241 N CA 1.388 54.446 53.050 0.012 0.000 0.896 241 N CB -0.384 38.113 38.487 0.016 0.000 0.959 241 N HN 0.585 nan 8.380 nan 0.000 0.442 242 G N -0.175 108.629 108.800 0.006 0.000 2.813 242 G HA2 0.026 3.986 3.960 -0.000 0.000 0.209 242 G HA3 0.026 3.986 3.960 -0.000 0.000 0.209 242 G C 1.527 176.428 174.900 0.002 0.000 1.150 242 G CA -0.046 45.056 45.100 0.004 0.000 0.785 242 G HN 0.212 nan 8.290 nan 0.000 0.535 243 L N -1.326 119.899 121.223 0.002 0.000 2.202 243 L HA 0.348 4.688 4.340 -0.000 0.000 0.205 243 L C 1.373 178.245 176.870 0.003 0.000 1.083 243 L CA 0.331 55.172 54.840 0.002 0.000 0.790 243 L CB 0.194 42.253 42.059 0.001 0.000 0.942 243 L HN 0.049 nan 8.230 nan 0.000 0.452 244 R N -0.604 119.899 120.500 0.005 0.000 2.626 244 R HA 0.375 4.715 4.340 -0.000 0.000 0.274 244 R C -1.471 174.833 176.300 0.007 0.000 1.031 244 R CA -0.272 55.832 56.100 0.006 0.000 0.898 244 R CB 2.235 32.538 30.300 0.006 0.000 1.222 244 R HN -0.140 nan 8.270 nan 0.000 0.455 245 S N 3.631 119.335 115.700 0.007 0.000 2.519 245 S HA 0.350 4.820 4.470 -0.000 0.000 0.309 245 S C 1.218 175.823 174.600 0.007 0.000 1.100 245 S CA -0.793 57.411 58.200 0.007 0.000 1.059 245 S CB 1.097 64.301 63.200 0.007 0.000 1.008 245 S HN 0.637 nan 8.310 nan 0.000 0.478 246 I N 2.221 122.796 120.570 0.008 0.000 2.142 246 I HA -0.065 4.105 4.170 -0.000 0.000 0.240 246 I C 0.455 176.576 176.117 0.007 0.000 1.078 246 I CA 0.828 62.132 61.300 0.008 0.000 1.343 246 I CB -0.123 37.883 38.000 0.009 0.000 1.046 246 I HN 0.552 nan 8.210 nan 0.000 0.405 247 D N 2.114 122.518 120.400 0.007 0.000 2.389 247 D HA 0.245 4.885 4.640 -0.000 0.000 0.247 247 D C 0.081 176.384 176.300 0.006 0.000 1.128 247 D CA 0.108 54.112 54.000 0.006 0.000 0.884 247 D CB 0.963 41.767 40.800 0.006 0.000 1.194 247 D HN 0.136 nan 8.370 nan 0.000 0.441 248 A N 3.171 125.994 122.820 0.005 0.000 2.524 248 A HA 0.118 4.438 4.320 -0.000 0.000 0.250 248 A C 0.671 178.258 177.584 0.004 0.000 1.078 248 A CA -0.179 51.861 52.037 0.005 0.000 0.761 248 A CB -0.275 18.727 19.000 0.004 0.000 1.012 248 A HN 0.572 nan 8.150 nan 0.000 0.500 249 I N 4.168 124.740 120.570 0.004 0.000 2.692 249 I HA 0.122 4.292 4.170 -0.000 0.000 0.284 249 I C -1.220 174.899 176.117 0.004 0.000 1.159 249 I CA -0.946 60.357 61.300 0.004 0.000 1.423 249 I CB 0.507 38.509 38.000 0.004 0.000 1.380 249 I HN 0.579 nan 8.210 nan 0.000 0.580 250 P HA 0.172 nan 4.420 nan 0.000 0.276 250 P C -0.503 176.798 177.300 0.003 0.000 1.243 250 P CA 0.094 63.196 63.100 0.003 0.000 0.768 250 P CB 0.882 32.584 31.700 0.003 0.000 0.856 251 D N 0.000 120.402 120.400 0.003 0.000 6.856 251 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 251 D CA 0.000 54.002 54.000 0.002 0.000 0.868 251 D CB 0.000 40.801 40.800 0.002 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683