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 3nrj_1_C DATA FIRST_RESID 8 DATA SEQUENCE QDLMQRGKAI KLAVFDVDGV LTDGRLYFME DGSEIKTFNT LDGQGIKMLI DATA SEQUENCE ASGVTTAIIS GRKTAIVERR AKSLGIEHLF QGREDKLVVL DKLLAELQLG DATA SEQUENCE YEQVAYLGDD LPDLPVIRRV GLGMAVANAA SFVREHAHGI TRAQGGEGAA DATA SEQUENCE REFCELILSA QGNLEAAHSV YLE 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.988 176.000 -0.020 0.000 1.003 8 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 8 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 9 D N 1.863 122.250 120.400 -0.021 0.000 2.084 9 D HA -0.015 4.625 4.640 -0.000 0.000 0.196 9 D C 1.999 178.272 176.300 -0.045 0.000 0.985 9 D CA 1.815 55.793 54.000 -0.037 0.000 0.826 9 D CB -0.011 40.767 40.800 -0.035 0.000 0.978 9 D HN 0.319 nan 8.370 nan 0.000 0.456 10 L N -0.135 121.074 121.223 -0.025 0.000 2.083 10 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 10 L C 2.683 179.536 176.870 -0.027 0.000 1.083 10 L CA 0.902 55.732 54.840 -0.017 0.000 0.752 10 L CB -0.482 41.587 42.059 0.016 0.000 0.899 10 L HN 0.241 nan 8.230 nan 0.000 0.433 11 M N -0.485 119.100 119.600 -0.024 0.000 2.159 11 M HA -0.261 4.219 4.480 -0.000 0.000 0.263 11 M C 2.267 178.547 176.300 -0.034 0.000 1.063 11 M CA 1.702 56.985 55.300 -0.028 0.000 1.110 11 M CB 0.079 32.668 32.600 -0.020 0.000 1.374 11 M HN 0.143 nan 8.290 nan 0.000 0.411 12 Q N 0.288 120.066 119.800 -0.036 0.000 2.083 12 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 12 Q C 1.850 177.822 176.000 -0.046 0.000 0.969 12 Q CA 1.770 57.550 55.803 -0.038 0.000 0.838 12 Q CB -0.012 28.703 28.738 -0.039 0.000 0.900 12 Q HN 0.465 nan 8.270 nan 0.000 0.436 13 R N -1.287 119.177 120.500 -0.060 0.000 2.148 13 R HA 0.005 4.345 4.340 -0.000 0.000 0.227 13 R C 2.141 178.413 176.300 -0.046 0.000 1.103 13 R CA 1.037 57.098 56.100 -0.065 0.000 0.983 13 R CB -0.361 29.876 30.300 -0.105 0.000 0.874 13 R HN 0.341 nan 8.270 nan 0.000 0.451 14 G N 0.975 109.744 108.800 -0.051 0.000 2.448 14 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 14 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 14 G C 1.165 176.032 174.900 -0.055 0.000 1.135 14 G CA 0.214 45.274 45.100 -0.066 0.000 0.784 14 G HN 0.208 nan 8.290 nan 0.000 0.543 15 K N 0.367 120.742 120.400 -0.042 0.000 2.074 15 K HA -0.051 4.268 4.320 -0.000 0.000 0.209 15 K C 2.525 179.109 176.600 -0.027 0.000 1.048 15 K CA 1.258 57.525 56.287 -0.033 0.000 0.926 15 K CB -0.134 32.350 32.500 -0.027 0.000 0.713 15 K HN 0.289 nan 8.250 nan 0.000 0.444 16 A N 0.724 123.531 122.820 -0.022 0.000 2.275 16 A HA 0.101 4.421 4.320 -0.000 0.000 0.212 16 A C 0.335 177.915 177.584 -0.006 0.000 1.201 16 A CA -0.144 51.887 52.037 -0.011 0.000 0.843 16 A CB 0.025 19.023 19.000 -0.005 0.000 0.873 16 A HN 0.044 nan 8.150 nan 0.000 0.492 17 I N 0.641 121.202 120.570 -0.016 0.000 2.598 17 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 17 I C 0.888 177.003 176.117 -0.003 0.000 1.140 17 I CA 0.661 61.954 61.300 -0.011 0.000 1.420 17 I CB 0.419 38.392 38.000 -0.044 0.000 1.387 17 I HN 0.246 nan 8.210 nan 0.000 0.553 18 K N 4.346 124.755 120.400 0.015 0.000 2.464 18 K HA 0.252 4.572 4.320 -0.000 0.000 0.206 18 K C -0.401 176.224 176.600 0.043 0.000 1.186 18 K CA -0.155 56.146 56.287 0.024 0.000 0.990 18 K CB 0.917 33.431 32.500 0.023 0.000 1.003 18 K HN 0.347 nan 8.250 nan 0.000 0.562 19 L N 0.553 121.805 121.223 0.050 0.000 2.410 19 L HA 0.564 4.904 4.340 -0.000 0.000 0.270 19 L C -1.869 175.043 176.870 0.070 0.000 0.983 19 L CA -0.607 54.277 54.840 0.075 0.000 0.822 19 L CB 1.911 44.017 42.059 0.078 0.000 1.285 19 L HN -0.014 nan 8.230 nan 0.000 0.409 20 A N 4.987 127.852 122.820 0.075 0.000 2.319 20 A HA 0.819 5.138 4.320 -0.000 0.000 0.310 20 A C -1.356 176.194 177.584 -0.057 0.000 1.152 20 A CA -0.514 51.535 52.037 0.021 0.000 0.783 20 A CB 1.330 20.343 19.000 0.021 0.000 1.184 20 A HN 0.533 nan 8.150 nan 0.000 0.474 21 V N 2.017 121.807 119.914 -0.207 0.000 2.628 21 V HA 0.666 4.786 4.120 -0.000 0.000 0.306 21 V C -0.949 174.668 176.094 -0.795 0.000 1.045 21 V CA -0.437 61.721 62.300 -0.236 0.000 0.905 21 V CB 1.379 33.218 31.823 0.028 0.000 0.997 21 V HN 0.739 nan 8.190 nan 0.000 0.436 22 F N 1.173 120.936 119.950 -0.310 0.000 2.540 22 F HA 0.487 5.014 4.527 -0.000 0.000 0.317 22 F C 0.179 175.769 175.800 -0.350 0.000 1.104 22 F CA -0.728 57.026 58.000 -0.411 0.000 0.913 22 F CB 1.692 40.588 39.000 -0.174 0.000 1.170 22 F HN 0.548 nan 8.300 nan 0.000 0.450 23 D N 0.877 121.157 120.400 -0.200 0.000 2.360 23 D HA 0.286 4.926 4.640 -0.000 0.000 0.242 23 D C 0.550 176.910 176.300 0.100 0.000 1.184 23 D CA -0.064 53.958 54.000 0.036 0.000 0.930 23 D CB 1.415 42.270 40.800 0.091 0.000 1.161 23 D HN 0.214 nan 8.370 nan 0.000 0.447 24 V N 0.817 120.802 119.914 0.119 0.000 2.423 24 V HA 0.024 4.144 4.120 -0.000 0.000 0.233 24 V C 0.440 176.597 176.094 0.105 0.000 1.067 24 V CA 0.768 63.149 62.300 0.134 0.000 1.073 24 V CB -0.456 31.462 31.823 0.158 0.000 0.715 24 V HN 0.595 nan 8.190 nan 0.000 0.485 25 D N 0.885 121.335 120.400 0.085 0.000 2.371 25 D HA 0.357 4.996 4.640 -0.000 0.000 0.256 25 D C 1.087 177.415 176.300 0.047 0.000 1.193 25 D CA 1.283 55.314 54.000 0.051 0.000 0.881 25 D CB 1.132 41.960 40.800 0.047 0.000 1.143 25 D HN 0.585 nan 8.370 nan 0.000 0.473 26 G N 1.375 110.193 108.800 0.031 0.000 2.217 26 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.246 26 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.246 26 G C 0.851 175.772 174.900 0.035 0.000 0.990 26 G CA 0.273 45.391 45.100 0.031 0.000 0.627 26 G HN 0.479 nan 8.290 nan 0.000 0.522 27 V N 0.192 120.134 119.914 0.046 0.000 2.950 27 V HA 0.337 4.457 4.120 -0.000 0.000 0.231 27 V C 2.399 178.529 176.094 0.059 0.000 1.205 27 V CA 1.308 63.636 62.300 0.048 0.000 1.239 27 V CB -0.105 31.744 31.823 0.043 0.000 1.050 27 V HN 0.231 nan 8.190 nan 0.000 0.498 28 L N 0.883 122.154 121.223 0.080 0.000 2.446 28 L HA 0.147 4.487 4.340 -0.000 0.000 0.219 28 L C 1.122 178.066 176.870 0.124 0.000 1.116 28 L CA 0.999 55.906 54.840 0.112 0.000 0.844 28 L CB -0.247 41.912 42.059 0.168 0.000 0.970 28 L HN 0.566 nan 8.230 nan 0.000 0.457 29 T N -4.977 109.599 114.554 0.037 0.000 2.907 29 T HA 0.206 4.556 4.350 -0.000 0.000 0.290 29 T C 0.327 175.018 174.700 -0.015 0.000 1.066 29 T CA -0.565 61.503 62.100 -0.053 0.000 1.012 29 T CB 1.865 70.649 68.868 -0.140 0.000 1.184 29 T HN 0.098 nan 8.240 nan 0.000 0.522 30 D N -0.665 119.724 120.400 -0.019 0.000 2.371 30 D HA 0.202 4.842 4.640 -0.000 0.000 0.234 30 D C 1.615 177.912 176.300 -0.005 0.000 1.049 30 D CA 0.710 54.709 54.000 -0.002 0.000 0.907 30 D CB -0.798 40.004 40.800 0.003 0.000 0.891 30 D HN 1.332 nan 8.370 nan 0.000 0.531 31 G N -0.097 108.697 108.800 -0.010 0.000 2.175 31 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 31 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 31 G C 0.314 175.198 174.900 -0.027 0.000 0.982 31 G CA -0.162 44.933 45.100 -0.007 0.000 0.641 31 G HN 0.458 nan 8.290 nan 0.000 0.527 32 R N -0.227 120.246 120.500 -0.045 0.000 2.490 32 R HA 0.615 4.955 4.340 -0.000 0.000 0.280 32 R C 0.099 176.333 176.300 -0.110 0.000 1.077 32 R CA -0.083 55.943 56.100 -0.123 0.000 1.065 32 R CB 0.501 30.668 30.300 -0.220 0.000 1.003 32 R HN 0.259 nan 8.270 nan 0.000 0.470 33 L N 3.832 124.957 121.223 -0.164 0.000 2.333 33 L HA 0.396 4.736 4.340 -0.000 0.000 0.280 33 L C -1.018 175.655 176.870 -0.328 0.000 1.004 33 L CA -0.739 53.986 54.840 -0.192 0.000 0.820 33 L CB 1.178 43.186 42.059 -0.086 0.000 1.247 33 L HN 0.522 nan 8.230 nan 0.000 0.416 34 Y N 2.726 122.769 120.300 -0.428 0.000 2.328 34 Y HA 0.495 5.045 4.550 -0.000 0.000 0.337 34 Y C -0.433 175.172 175.900 -0.491 0.000 1.008 34 Y CA -0.368 57.553 58.100 -0.298 0.000 1.129 34 Y CB 1.268 39.608 38.460 -0.199 0.000 1.185 34 Y HN 0.307 nan 8.280 nan 0.000 0.476 35 F N 3.239 123.246 119.950 0.096 0.000 2.520 35 F HA 0.543 5.070 4.527 -0.000 0.000 0.322 35 F C -0.023 175.810 175.800 0.056 0.000 1.103 35 F CA -0.942 57.095 58.000 0.062 0.000 0.926 35 F CB 1.411 40.428 39.000 0.028 0.000 1.154 35 F HN 0.304 nan 8.300 nan 0.000 0.453 36 M N 1.970 121.701 119.600 0.220 0.000 2.471 36 M HA 0.275 4.755 4.480 -0.000 0.000 0.309 36 M C 1.257 177.633 176.300 0.127 0.000 1.186 36 M CA -0.440 54.943 55.300 0.137 0.000 1.008 36 M CB 1.174 33.828 32.600 0.090 0.000 1.551 36 M HN 0.676 nan 8.290 nan 0.000 0.477 37 E N 1.038 121.287 120.200 0.081 0.000 2.097 37 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 37 E C 0.902 177.533 176.600 0.051 0.000 1.000 37 E CA 2.095 58.529 56.400 0.057 0.000 0.804 37 E CB -0.317 29.406 29.700 0.038 0.000 0.740 37 E HN 0.781 nan 8.360 nan 0.000 0.454 38 D N -1.204 119.229 120.400 0.055 0.000 2.363 38 D HA 0.026 4.666 4.640 -0.000 0.000 0.226 38 D C 1.245 177.583 176.300 0.063 0.000 1.020 38 D CA 0.813 54.842 54.000 0.048 0.000 0.892 38 D CB 0.438 41.262 40.800 0.040 0.000 0.900 38 D HN 0.257 nan 8.370 nan 0.000 0.531 39 G N -0.191 108.668 108.800 0.098 0.000 2.232 39 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.226 39 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.226 39 G C 0.531 175.556 174.900 0.209 0.000 0.996 39 G CA 0.112 45.295 45.100 0.138 0.000 0.626 39 G HN 0.767 nan 8.290 nan 0.000 0.509 40 S N 0.333 116.117 115.700 0.140 0.000 2.584 40 S HA 0.605 5.075 4.470 -0.000 0.000 0.270 40 S C 0.006 174.662 174.600 0.094 0.000 1.346 40 S CA 0.265 58.528 58.200 0.105 0.000 1.018 40 S CB 1.770 65.005 63.200 0.058 0.000 0.899 40 S HN 0.594 nan 8.310 nan 0.000 0.542 41 E N 0.005 120.209 120.200 0.007 0.000 2.281 41 E HA 0.667 5.017 4.350 -0.000 0.000 0.262 41 E C -0.885 175.649 176.600 -0.109 0.000 0.933 41 E CA -0.800 55.523 56.400 -0.130 0.000 0.809 41 E CB 1.666 31.230 29.700 -0.227 0.000 1.242 41 E HN 0.568 nan 8.360 nan 0.000 0.418 42 I N 0.931 121.411 120.570 -0.151 0.000 2.689 42 I HA 0.444 4.614 4.170 -0.000 0.000 0.299 42 I C -0.577 175.387 176.117 -0.255 0.000 1.059 42 I CA -0.781 60.391 61.300 -0.213 0.000 1.055 42 I CB 2.055 39.863 38.000 -0.320 0.000 1.243 42 I HN 0.265 nan 8.210 nan 0.000 0.425 43 K N 2.507 122.720 120.400 -0.311 0.000 2.469 43 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 43 K C -1.144 175.104 176.600 -0.586 0.000 0.939 43 K CA -0.504 55.547 56.287 -0.392 0.000 0.812 43 K CB 2.188 34.462 32.500 -0.377 0.000 1.301 43 K HN 0.752 nan 8.250 nan 0.000 0.433 44 T N -0.186 113.999 114.554 -0.617 0.000 2.823 44 T HA 0.646 4.996 4.350 -0.000 0.000 0.279 44 T C -0.488 173.780 174.700 -0.720 0.000 0.998 44 T CA -0.605 61.179 62.100 -0.527 0.000 0.994 44 T CB 0.499 69.207 68.868 -0.267 0.000 0.960 44 T HN 0.254 nan 8.240 nan 0.000 0.448 45 F N 0.863 120.777 119.950 -0.059 0.000 2.712 45 F HA 0.625 5.152 4.527 -0.000 0.000 0.367 45 F C 0.517 176.289 175.800 -0.048 0.000 1.132 45 F CA -1.353 56.615 58.000 -0.054 0.000 1.066 45 F CB 1.474 40.433 39.000 -0.067 0.000 1.416 45 F HN 0.668 nan 8.300 nan 0.000 0.515 46 N N -0.725 118.075 118.700 0.168 0.000 2.249 46 N HA 0.147 4.887 4.740 -0.000 0.000 0.296 46 N C 0.262 175.799 175.510 0.045 0.000 1.051 46 N CA -0.020 53.073 53.050 0.071 0.000 0.815 46 N CB 2.176 40.691 38.487 0.047 0.000 1.487 46 N HN 0.743 nan 8.380 nan 0.000 0.475 47 T N 1.088 115.657 114.554 0.025 0.000 2.951 47 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 47 T C 2.052 176.751 174.700 -0.002 0.000 1.073 47 T CA 0.685 62.789 62.100 0.007 0.000 1.134 47 T CB -0.138 68.730 68.868 0.000 0.000 0.884 47 T HN 0.478 nan 8.240 nan 0.000 0.479 48 L N 1.009 122.235 121.223 0.004 0.000 2.083 48 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 48 L C 2.660 179.534 176.870 0.007 0.000 1.083 48 L CA 1.469 56.311 54.840 0.004 0.000 0.752 48 L CB -0.632 41.435 42.059 0.012 0.000 0.899 48 L HN 0.185 nan 8.230 nan 0.000 0.433 49 D N 0.191 120.594 120.400 0.005 0.000 2.117 49 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 49 D C 2.139 178.408 176.300 -0.051 0.000 0.987 49 D CA 1.544 55.534 54.000 -0.016 0.000 0.829 49 D CB -0.363 40.422 40.800 -0.026 0.000 0.961 49 D HN 0.341 nan 8.370 nan 0.000 0.460 50 G N 0.597 109.367 108.800 -0.050 0.000 2.446 50 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 50 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 50 G C 1.623 176.500 174.900 -0.039 0.000 1.168 50 G CA 1.022 46.081 45.100 -0.069 0.000 0.771 50 G HN 0.240 nan 8.290 nan 0.000 0.551 51 Q N 0.717 120.507 119.800 -0.017 0.000 2.061 51 Q HA 0.031 4.371 4.340 -0.000 0.000 0.204 51 Q C 2.556 178.566 176.000 0.017 0.000 0.984 51 Q CA 2.290 58.094 55.803 0.002 0.000 0.846 51 Q CB -1.038 27.695 28.738 -0.008 0.000 0.902 51 Q HN 0.308 nan 8.270 nan 0.000 0.421 52 G N 0.388 109.199 108.800 0.020 0.000 2.421 52 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 52 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 52 G C 1.481 176.411 174.900 0.050 0.000 1.171 52 G CA 0.966 46.094 45.100 0.046 0.000 0.775 52 G HN 0.423 nan 8.290 nan 0.000 0.543 53 I N 0.374 120.952 120.570 0.014 0.000 2.208 53 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 53 I C 2.833 178.963 176.117 0.021 0.000 1.097 53 I CA 1.289 62.595 61.300 0.011 0.000 1.363 53 I CB -0.112 37.817 38.000 -0.119 0.000 1.051 53 I HN 0.121 nan 8.210 nan 0.000 0.413 54 K N 0.219 120.621 120.400 0.005 0.000 2.057 54 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 54 K C 2.154 178.774 176.600 0.033 0.000 1.049 54 K CA 1.440 57.735 56.287 0.014 0.000 0.931 54 K CB -0.133 32.375 32.500 0.013 0.000 0.714 54 K HN 0.280 nan 8.250 nan 0.000 0.440 55 M N 0.278 119.905 119.600 0.044 0.000 2.132 55 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 55 M C 2.173 178.493 176.300 0.033 0.000 1.065 55 M CA 1.066 56.394 55.300 0.047 0.000 1.122 55 M CB -0.289 32.344 32.600 0.056 0.000 1.365 55 M HN 0.116 nan 8.290 nan 0.000 0.411 56 L N 1.098 122.346 121.223 0.042 0.000 1.970 56 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 56 L C 2.168 179.064 176.870 0.043 0.000 1.071 56 L CA 1.927 56.793 54.840 0.043 0.000 0.751 56 L CB -0.644 41.467 42.059 0.088 0.000 0.889 56 L HN 0.209 nan 8.230 nan 0.000 0.432 57 I N -0.432 120.170 120.570 0.053 0.000 2.151 57 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 57 I C 2.526 178.660 176.117 0.028 0.000 1.080 57 I CA 1.405 62.732 61.300 0.044 0.000 1.339 57 I CB -0.643 37.379 38.000 0.036 0.000 1.039 57 I HN 0.393 nan 8.210 nan 0.000 0.409 58 A N 0.389 123.222 122.820 0.023 0.000 2.019 58 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 58 A C 2.385 179.975 177.584 0.010 0.000 1.164 58 A CA 1.993 54.038 52.037 0.015 0.000 0.644 58 A CB -0.707 18.304 19.000 0.017 0.000 0.805 58 A HN 0.556 nan 8.150 nan 0.000 0.449 59 S N -2.018 113.687 115.700 0.010 0.000 2.561 59 S HA 0.350 4.820 4.470 -0.000 0.000 0.225 59 S C 1.369 175.971 174.600 0.004 0.000 0.977 59 S CA 1.147 59.348 58.200 0.001 0.000 0.926 59 S CB -0.240 62.956 63.200 -0.008 0.000 0.769 59 S HN 1.911 nan 8.310 nan 0.000 0.533 60 G N -0.166 108.642 108.800 0.013 0.000 2.163 60 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.213 60 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.213 60 G C -0.111 174.804 174.900 0.025 0.000 0.991 60 G CA -0.135 44.976 45.100 0.017 0.000 0.653 60 G HN 0.630 nan 8.290 nan 0.000 0.518 61 V N 1.575 121.507 119.914 0.029 0.000 2.383 61 V HA 0.637 4.757 4.120 -0.000 0.000 0.275 61 V C 1.067 177.203 176.094 0.069 0.000 1.036 61 V CA 0.399 62.722 62.300 0.039 0.000 0.889 61 V CB 1.403 33.239 31.823 0.022 0.000 0.985 61 V HN 0.373 nan 8.190 nan 0.000 0.459 62 T N 4.030 118.638 114.554 0.088 0.000 2.849 62 T HA 0.536 4.886 4.350 -0.000 0.000 0.284 62 T C 0.119 174.920 174.700 0.168 0.000 1.004 62 T CA -0.033 62.145 62.100 0.131 0.000 1.021 62 T CB 0.929 69.899 68.868 0.170 0.000 1.013 62 T HN 0.984 nan 8.240 nan 0.000 0.527 63 T N -0.196 114.484 114.554 0.210 0.000 2.906 63 T HA 0.846 5.196 4.350 -0.000 0.000 0.295 63 T C -0.861 174.018 174.700 0.299 0.000 1.075 63 T CA -0.774 61.480 62.100 0.257 0.000 1.005 63 T CB 1.708 70.747 68.868 0.284 0.000 1.136 63 T HN 0.884 nan 8.240 nan 0.000 0.498 64 A N 1.402 124.410 122.820 0.313 0.000 2.594 64 A HA 0.861 5.181 4.320 -0.000 0.000 0.291 64 A C -1.448 176.323 177.584 0.313 0.000 1.105 64 A CA -1.031 51.204 52.037 0.331 0.000 0.694 64 A CB 1.348 20.571 19.000 0.373 0.000 1.291 64 A HN 0.930 nan 8.150 nan 0.000 0.410 65 I N 0.750 121.496 120.570 0.292 0.000 2.582 65 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 65 I C -1.202 175.108 176.117 0.322 0.000 1.066 65 I CA -0.401 61.051 61.300 0.253 0.000 1.053 65 I CB 2.033 40.131 38.000 0.164 0.000 1.241 65 I HN 0.490 nan 8.210 nan 0.000 0.421 66 I N 4.626 125.364 120.570 0.280 0.000 2.439 66 I HA 0.351 4.521 4.170 -0.000 0.000 0.285 66 I C -0.414 175.843 176.117 0.233 0.000 1.021 66 I CA -0.263 61.218 61.300 0.301 0.000 1.091 66 I CB 1.934 40.107 38.000 0.287 0.000 1.242 66 I HN 0.432 nan 8.210 nan 0.000 0.439 67 S N 3.079 118.902 115.700 0.205 0.000 2.542 67 S HA 0.622 5.092 4.470 -0.000 0.000 0.293 67 S C 0.759 175.441 174.600 0.137 0.000 1.089 67 S CA -0.325 57.971 58.200 0.160 0.000 0.961 67 S CB 1.829 65.114 63.200 0.142 0.000 1.062 67 S HN 0.796 nan 8.310 nan 0.000 0.483 68 G N 2.539 111.408 108.800 0.114 0.000 2.880 68 G HA2 0.179 4.139 3.960 -0.000 0.000 0.209 68 G HA3 0.179 4.139 3.960 -0.000 0.000 0.209 68 G C 0.556 175.510 174.900 0.089 0.000 1.157 68 G CA 0.019 45.175 45.100 0.093 0.000 0.779 68 G HN 0.588 nan 8.290 nan 0.000 0.539 69 R N -0.704 119.853 120.500 0.095 0.000 2.700 69 R HA 0.702 5.042 4.340 -0.000 0.000 0.253 69 R C -0.662 175.693 176.300 0.092 0.000 1.091 69 R CA -0.648 55.507 56.100 0.092 0.000 1.104 69 R CB 1.135 31.490 30.300 0.093 0.000 1.202 69 R HN -0.010 nan 8.270 nan 0.000 0.532 70 K N 0.505 120.957 120.400 0.086 0.000 2.565 70 K HA 0.303 4.623 4.320 -0.000 0.000 0.249 70 K C -1.855 174.788 176.600 0.071 0.000 0.958 70 K CA -0.308 56.026 56.287 0.077 0.000 0.806 70 K CB 2.103 34.646 32.500 0.071 0.000 1.194 70 K HN 0.576 nan 8.250 nan 0.000 0.434 71 T N 1.472 116.065 114.554 0.065 0.000 3.047 71 T HA 0.408 4.758 4.350 -0.000 0.000 0.340 71 T C 0.418 175.147 174.700 0.049 0.000 1.421 71 T CA 0.115 62.250 62.100 0.057 0.000 1.090 71 T CB 1.449 70.351 68.868 0.057 0.000 1.292 71 T HN 0.554 nan 8.240 nan 0.000 0.480 72 A N 3.832 126.674 122.820 0.038 0.000 2.076 72 A HA 0.092 4.412 4.320 -0.000 0.000 0.220 72 A C 2.096 179.698 177.584 0.031 0.000 1.160 72 A CA 1.528 53.581 52.037 0.025 0.000 0.653 72 A CB -0.859 18.153 19.000 0.019 0.000 0.801 72 A HN 0.872 nan 8.150 nan 0.000 0.455 73 I N -0.596 120.006 120.570 0.054 0.000 2.163 73 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 73 I C 2.317 178.499 176.117 0.109 0.000 1.085 73 I CA 1.386 62.743 61.300 0.094 0.000 1.347 73 I CB -0.416 37.657 38.000 0.122 0.000 1.044 73 I HN 0.169 nan 8.210 nan 0.000 0.408 74 V N 0.727 120.712 119.914 0.118 0.000 2.343 74 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 74 V C 2.336 178.410 176.094 -0.033 0.000 1.051 74 V CA 1.914 64.256 62.300 0.070 0.000 1.036 74 V CB -0.733 31.154 31.823 0.105 0.000 0.654 74 V HN 0.452 nan 8.190 nan 0.000 0.451 75 E N -0.095 120.096 120.200 -0.016 0.000 2.058 75 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 75 E C 2.485 179.044 176.600 -0.067 0.000 0.997 75 E CA 1.368 57.742 56.400 -0.042 0.000 0.801 75 E CB -0.220 29.465 29.700 -0.026 0.000 0.746 75 E HN 0.521 nan 8.360 nan 0.000 0.450 76 R N 0.344 120.810 120.500 -0.057 0.000 2.073 76 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 76 R C 2.454 178.677 176.300 -0.127 0.000 1.120 76 R CA 1.123 57.180 56.100 -0.071 0.000 0.967 76 R CB -0.151 30.124 30.300 -0.041 0.000 0.862 76 R HN -0.049 nan 8.270 nan 0.000 0.436 77 R N 1.230 121.612 120.500 -0.197 0.000 2.073 77 R HA -0.086 4.253 4.340 -0.000 0.000 0.234 77 R C 2.006 178.122 176.300 -0.307 0.000 1.134 77 R CA 1.964 57.839 56.100 -0.375 0.000 0.952 77 R CB -0.735 29.044 30.300 -0.868 0.000 0.850 77 R HN 0.214 nan 8.270 nan 0.000 0.433 78 A N 0.742 123.416 122.820 -0.243 0.000 1.908 78 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 78 A C 2.041 179.541 177.584 -0.139 0.000 1.181 78 A CA 1.970 53.901 52.037 -0.176 0.000 0.627 78 A CB -0.489 18.437 19.000 -0.123 0.000 0.818 78 A HN 0.441 nan 8.150 nan 0.000 0.445 79 K N 0.327 120.654 120.400 -0.122 0.000 2.097 79 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 79 K C 2.333 178.876 176.600 -0.094 0.000 1.049 79 K CA 1.568 57.796 56.287 -0.099 0.000 0.933 79 K CB -0.222 32.229 32.500 -0.082 0.000 0.717 79 K HN 0.677 nan 8.250 nan 0.000 0.442 80 S N 1.022 116.657 115.700 -0.108 0.000 2.423 80 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 80 S C 1.820 176.362 174.600 -0.096 0.000 1.014 80 S CA 0.802 58.945 58.200 -0.095 0.000 0.965 80 S CB -0.298 62.842 63.200 -0.100 0.000 0.785 80 S HN 0.199 nan 8.310 nan 0.000 0.495 81 L N 0.672 121.822 121.223 -0.120 0.000 2.529 81 L HA 0.334 4.674 4.340 -0.000 0.000 0.223 81 L C 1.798 178.622 176.870 -0.076 0.000 1.113 81 L CA 0.380 55.155 54.840 -0.107 0.000 0.861 81 L CB -0.544 41.424 42.059 -0.152 0.000 1.012 81 L HN 0.585 nan 8.230 nan 0.000 0.461 82 G N 1.144 109.898 108.800 -0.076 0.000 2.136 82 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 82 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 82 G C 0.212 175.076 174.900 -0.061 0.000 0.989 82 G CA -0.341 44.722 45.100 -0.062 0.000 0.682 82 G HN 0.269 nan 8.290 nan 0.000 0.522 83 I N 0.802 121.330 120.570 -0.069 0.000 2.505 83 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 83 I C 1.523 177.583 176.117 -0.096 0.000 1.104 83 I CA 0.144 61.419 61.300 -0.042 0.000 1.387 83 I CB 0.796 38.779 38.000 -0.029 0.000 1.404 83 I HN 0.231 nan 8.210 nan 0.000 0.528 84 E N 4.631 124.748 120.200 -0.138 0.000 2.299 84 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 84 E C -0.186 176.023 176.600 -0.652 0.000 0.998 84 E CA 0.690 56.858 56.400 -0.387 0.000 0.851 84 E CB 0.290 29.716 29.700 -0.457 0.000 0.795 84 E HN 0.534 nan 8.360 nan 0.000 0.492 85 H N -0.199 118.868 119.070 -0.004 0.000 2.689 85 H HA 0.370 4.926 4.556 -0.000 0.000 0.346 85 H C -1.169 174.071 175.328 -0.147 0.000 1.037 85 H CA -0.796 55.208 56.048 -0.074 0.000 1.234 85 H CB 1.752 31.589 29.762 0.126 0.000 1.572 85 H HN -0.055 nan 8.280 nan 0.000 0.524 86 L N 3.945 124.941 121.223 -0.378 0.000 2.409 86 L HA 0.512 4.851 4.340 -0.000 0.000 0.272 86 L C -1.906 174.597 176.870 -0.613 0.000 0.980 86 L CA -0.525 54.139 54.840 -0.293 0.000 0.826 86 L CB 1.105 43.067 42.059 -0.162 0.000 1.268 86 L HN 0.359 nan 8.230 nan 0.000 0.407 87 F N 3.478 123.485 119.950 0.096 0.000 2.536 87 F HA 0.624 5.151 4.527 -0.000 0.000 0.322 87 F C 0.095 175.942 175.800 0.079 0.000 1.144 87 F CA -0.468 57.583 58.000 0.084 0.000 0.924 87 F CB 1.831 40.883 39.000 0.088 0.000 1.181 87 F HN 0.420 nan 8.300 nan 0.000 0.438 88 Q N 0.626 120.543 119.800 0.195 0.000 2.359 88 Q HA 0.589 4.929 4.340 -0.000 0.000 0.275 88 Q C 0.694 176.774 176.000 0.133 0.000 1.082 88 Q CA -0.674 55.216 55.803 0.145 0.000 0.849 88 Q CB 2.262 31.057 28.738 0.095 0.000 1.377 88 Q HN 0.964 nan 8.270 nan 0.000 0.452 89 G N 1.288 110.155 108.800 0.110 0.000 2.166 89 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 89 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 89 G C -0.254 174.701 174.900 0.091 0.000 0.986 89 G CA 0.038 45.193 45.100 0.092 0.000 0.683 89 G HN 0.305 nan 8.290 nan 0.000 0.527 90 R N 0.788 121.352 120.500 0.107 0.000 2.204 90 R HA 0.320 4.659 4.340 -0.000 0.000 0.341 90 R C 1.450 177.790 176.300 0.067 0.000 1.035 90 R CA 0.113 56.267 56.100 0.090 0.000 0.887 90 R CB 0.474 30.839 30.300 0.108 0.000 1.114 90 R HN 0.767 nan 8.270 nan 0.000 0.473 91 E N 0.586 120.814 120.200 0.048 0.000 2.072 91 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 91 E C -0.166 176.444 176.600 0.017 0.000 0.982 91 E CA 0.568 56.988 56.400 0.034 0.000 0.803 91 E CB 0.186 29.901 29.700 0.026 0.000 0.755 91 E HN 0.268 nan 8.360 nan 0.000 0.453 92 D N 1.220 121.625 120.400 0.008 0.000 2.468 92 D HA 0.079 4.719 4.640 -0.000 0.000 0.218 92 D C 0.363 176.648 176.300 -0.026 0.000 1.155 92 D CA -0.059 53.934 54.000 -0.012 0.000 0.924 92 D CB 0.838 41.629 40.800 -0.015 0.000 1.029 92 D HN 0.041 nan 8.370 nan 0.000 0.515 93 K N 2.376 122.756 120.400 -0.033 0.000 2.097 93 K HA -0.035 4.284 4.320 -0.000 0.000 0.205 93 K C 1.949 178.500 176.600 -0.081 0.000 1.050 93 K CA 0.430 56.692 56.287 -0.042 0.000 0.938 93 K CB 0.399 32.877 32.500 -0.037 0.000 0.718 93 K HN 0.405 nan 8.250 nan 0.000 0.442 94 L N 0.823 121.991 121.223 -0.093 0.000 2.046 94 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 94 L C 2.318 179.158 176.870 -0.050 0.000 1.077 94 L CA 0.939 55.729 54.840 -0.084 0.000 0.747 94 L CB -0.300 41.706 42.059 -0.089 0.000 0.896 94 L HN -0.014 nan 8.230 nan 0.000 0.432 95 V N -0.627 119.257 119.914 -0.049 0.000 2.324 95 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 95 V C 2.364 178.407 176.094 -0.084 0.000 1.060 95 V CA 1.813 64.086 62.300 -0.045 0.000 1.042 95 V CB -0.271 31.532 31.823 -0.035 0.000 0.650 95 V HN 0.244 nan 8.190 nan 0.000 0.450 96 V N -0.632 119.203 119.914 -0.131 0.000 2.307 96 V HA -0.211 3.908 4.120 -0.000 0.000 0.245 96 V C 2.319 178.223 176.094 -0.315 0.000 1.045 96 V CA 1.904 64.035 62.300 -0.282 0.000 1.024 96 V CB -0.619 30.997 31.823 -0.346 0.000 0.651 96 V HN 0.512 nan 8.190 nan 0.000 0.449 97 L N 0.599 121.717 121.223 -0.176 0.000 2.012 97 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 97 L C 2.118 178.962 176.870 -0.043 0.000 1.073 97 L CA 2.157 56.945 54.840 -0.087 0.000 0.748 97 L CB -0.932 41.130 42.059 0.004 0.000 0.891 97 L HN 0.303 nan 8.230 nan 0.000 0.431 98 D N -0.340 120.056 120.400 -0.008 0.000 2.104 98 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 98 D C 2.130 178.398 176.300 -0.053 0.000 0.994 98 D CA 1.518 55.519 54.000 0.002 0.000 0.830 98 D CB -0.139 40.676 40.800 0.024 0.000 0.959 98 D HN 0.408 nan 8.370 nan 0.000 0.452 99 K N 0.296 120.649 120.400 -0.079 0.000 2.032 99 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 99 K C 2.183 178.738 176.600 -0.075 0.000 1.048 99 K CA 0.899 57.141 56.287 -0.074 0.000 0.927 99 K CB -0.270 32.178 32.500 -0.087 0.000 0.712 99 K HN 0.041 nan 8.250 nan 0.000 0.441 100 L N 1.456 122.600 121.223 -0.132 0.000 2.083 100 L HA -0.113 4.226 4.340 -0.000 0.000 0.209 100 L C 1.927 178.752 176.870 -0.075 0.000 1.083 100 L CA 1.433 56.216 54.840 -0.095 0.000 0.752 100 L CB -0.243 41.730 42.059 -0.142 0.000 0.899 100 L HN 0.232 nan 8.230 nan 0.000 0.433 101 L N -0.654 120.530 121.223 -0.065 0.000 2.093 101 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 101 L C 2.652 179.482 176.870 -0.067 0.000 1.085 101 L CA 1.020 55.824 54.840 -0.061 0.000 0.755 101 L CB -0.866 41.151 42.059 -0.070 0.000 0.904 101 L HN 0.396 nan 8.230 nan 0.000 0.435 102 A N -0.273 122.508 122.820 -0.064 0.000 1.930 102 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 102 A C 2.270 179.835 177.584 -0.032 0.000 1.175 102 A CA 1.584 53.589 52.037 -0.053 0.000 0.627 102 A CB -0.426 18.546 19.000 -0.047 0.000 0.815 102 A HN 0.459 nan 8.150 nan 0.000 0.443 103 E N -0.009 120.177 120.200 -0.024 0.000 2.051 103 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 103 E C 1.640 178.234 176.600 -0.010 0.000 0.991 103 E CA 1.257 57.654 56.400 -0.005 0.000 0.799 103 E CB -0.178 29.530 29.700 0.012 0.000 0.748 103 E HN 0.622 nan 8.360 nan 0.000 0.449 104 L N 0.078 121.283 121.223 -0.031 0.000 2.558 104 L HA 0.062 4.402 4.340 -0.000 0.000 0.225 104 L C 0.478 177.338 176.870 -0.016 0.000 1.128 104 L CA 0.209 55.036 54.840 -0.021 0.000 0.868 104 L CB -0.033 42.000 42.059 -0.043 0.000 1.006 104 L HN 0.168 nan 8.230 nan 0.000 0.454 105 Q N 0.575 120.359 119.800 -0.027 0.000 2.470 105 Q HA -0.168 4.172 4.340 -0.000 0.000 0.294 105 Q C -0.751 175.230 176.000 -0.032 0.000 1.356 105 Q CA 0.429 56.214 55.803 -0.031 0.000 0.805 105 Q CB -1.748 26.979 28.738 -0.018 0.000 1.157 105 Q HN 0.460 nan 8.270 nan 0.000 0.431 106 L N -1.088 120.109 121.223 -0.042 0.000 2.301 106 L HA 0.889 5.229 4.340 -0.000 0.000 0.264 106 L C 0.821 177.650 176.870 -0.069 0.000 1.016 106 L CA -0.870 53.949 54.840 -0.035 0.000 0.821 106 L CB 1.745 43.798 42.059 -0.010 0.000 1.346 106 L HN 0.133 nan 8.230 nan 0.000 0.429 107 G N -1.392 107.374 108.800 -0.056 0.000 2.537 107 G HA2 0.358 4.318 3.960 -0.000 0.000 0.323 107 G HA3 0.358 4.318 3.960 -0.000 0.000 0.323 107 G C -0.164 174.738 174.900 0.004 0.000 1.207 107 G CA -0.222 44.815 45.100 -0.104 0.000 0.976 107 G HN 0.450 nan 8.290 nan 0.000 0.487 108 Y N -0.291 120.011 120.300 0.004 0.000 2.193 108 Y HA -0.171 4.379 4.550 -0.000 0.000 0.285 108 Y C 2.696 178.610 175.900 0.024 0.000 1.166 108 Y CA 1.704 59.811 58.100 0.012 0.000 1.181 108 Y CB -0.134 38.331 38.460 0.008 0.000 0.976 108 Y HN 0.746 nan 8.280 nan 0.000 0.520 109 E N 0.328 120.635 120.200 0.178 0.000 2.338 109 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 109 E C 1.084 177.727 176.600 0.072 0.000 1.007 109 E CA 0.862 57.324 56.400 0.104 0.000 0.849 109 E CB -0.075 29.665 29.700 0.067 0.000 0.774 109 E HN 0.590 nan 8.360 nan 0.000 0.506 110 Q N 0.249 120.091 119.800 0.069 0.000 2.320 110 Q HA 0.148 4.488 4.340 -0.000 0.000 0.201 110 Q C -0.495 175.544 176.000 0.066 0.000 0.910 110 Q CA -0.193 55.639 55.803 0.049 0.000 0.946 110 Q CB 1.436 30.192 28.738 0.030 0.000 1.062 110 Q HN 0.044 nan 8.270 nan 0.000 0.503 111 V N 0.872 120.848 119.914 0.103 0.000 2.459 111 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 111 V C -0.311 175.866 176.094 0.137 0.000 1.029 111 V CA -0.827 61.546 62.300 0.122 0.000 0.874 111 V CB 1.516 33.436 31.823 0.161 0.000 0.985 111 V HN 0.157 nan 8.190 nan 0.000 0.438 112 A N 4.413 127.319 122.820 0.143 0.000 2.337 112 A HA 0.843 5.163 4.320 -0.000 0.000 0.329 112 A C -1.494 176.271 177.584 0.301 0.000 1.146 112 A CA -0.527 51.647 52.037 0.229 0.000 0.800 112 A CB 1.089 20.168 19.000 0.133 0.000 1.220 112 A HN 0.871 nan 8.150 nan 0.000 0.472 113 Y N 1.471 121.859 120.300 0.147 0.000 2.457 113 Y HA 0.579 5.129 4.550 -0.000 0.000 0.343 113 Y C -1.460 174.251 175.900 -0.314 0.000 0.994 113 Y CA -0.926 57.119 58.100 -0.090 0.000 1.031 113 Y CB 1.942 40.363 38.460 -0.065 0.000 1.246 113 Y HN 0.676 nan 8.280 nan 0.000 0.449 114 L N 5.992 126.689 121.223 -0.877 0.000 2.319 114 L HA 0.889 5.229 4.340 -0.000 0.000 0.281 114 L C -0.482 176.150 176.870 -0.396 0.000 1.005 114 L CA 0.012 54.382 54.840 -0.784 0.000 0.828 114 L CB 1.098 42.379 42.059 -1.297 0.000 1.227 114 L HN 0.742 nan 8.230 nan 0.000 0.415 115 G N 2.506 111.295 108.800 -0.019 0.000 2.816 115 G HA2 0.499 4.459 3.960 -0.000 0.000 0.288 115 G HA3 0.499 4.459 3.960 -0.000 0.000 0.288 115 G C -0.538 174.403 174.900 0.069 0.000 1.334 115 G CA 0.160 45.343 45.100 0.138 0.000 0.978 115 G HN 0.612 nan 8.290 nan 0.000 0.493 116 D N -1.832 118.619 120.400 0.085 0.000 2.453 116 D HA 0.133 4.773 4.640 -0.000 0.000 0.256 116 D C -0.562 175.780 176.300 0.069 0.000 1.152 116 D CA 0.131 54.167 54.000 0.061 0.000 0.818 116 D CB 1.081 41.910 40.800 0.049 0.000 1.259 116 D HN 0.238 nan 8.370 nan 0.000 0.531 117 D N -0.353 120.095 120.400 0.080 0.000 2.652 117 D HA 0.329 4.969 4.640 -0.000 0.000 0.285 117 D C 1.586 177.930 176.300 0.073 0.000 1.173 117 D CA -0.668 53.377 54.000 0.074 0.000 0.981 117 D CB 1.741 42.578 40.800 0.063 0.000 1.440 117 D HN -0.163 nan 8.370 nan 0.000 0.485 118 L N 0.613 121.879 121.223 0.072 0.000 2.021 118 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 118 L C -0.754 176.134 176.870 0.030 0.000 1.074 118 L CA 1.499 56.378 54.840 0.065 0.000 0.760 118 L CB -1.329 40.757 42.059 0.044 0.000 0.889 118 L HN 0.378 nan 8.230 nan 0.000 0.433 119 P HA -0.114 nan 4.420 nan 0.000 0.231 119 P C 0.595 177.886 177.300 -0.015 0.000 1.158 119 P CA 1.136 64.241 63.100 0.009 0.000 0.763 119 P CB -0.025 31.693 31.700 0.030 0.000 0.805 120 D N -1.540 118.856 120.400 -0.005 0.000 2.346 120 D HA 0.001 4.641 4.640 -0.000 0.000 0.206 120 D C 1.712 177.893 176.300 -0.199 0.000 1.001 120 D CA 0.204 54.153 54.000 -0.084 0.000 0.871 120 D CB -0.161 40.713 40.800 0.123 0.000 0.943 120 D HN 0.097 nan 8.370 nan 0.000 0.518 121 L N 1.624 122.787 121.223 -0.101 0.000 2.046 121 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 121 L C -0.965 175.805 176.870 -0.168 0.000 1.077 121 L CA 1.915 56.691 54.840 -0.107 0.000 0.747 121 L CB -1.210 40.835 42.059 -0.024 0.000 0.896 121 L HN -0.085 nan 8.230 nan 0.000 0.432 122 P HA -0.112 nan 4.420 nan 0.000 0.217 122 P C 2.055 179.200 177.300 -0.259 0.000 1.150 122 P CA 1.216 64.209 63.100 -0.179 0.000 0.832 122 P CB 0.037 31.654 31.700 -0.139 0.000 0.787 123 V N -0.431 119.275 119.914 -0.347 0.000 2.379 123 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 123 V C 2.362 178.210 176.094 -0.411 0.000 1.044 123 V CA 1.444 63.474 62.300 -0.450 0.000 1.036 123 V CB -0.998 30.385 31.823 -0.733 0.000 0.664 123 V HN 0.050 nan 8.190 nan 0.000 0.453 124 I N -0.400 119.930 120.570 -0.400 0.000 2.264 124 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 124 I C 2.709 178.665 176.117 -0.269 0.000 1.111 124 I CA 1.232 62.375 61.300 -0.263 0.000 1.382 124 I CB -0.315 37.574 38.000 -0.186 0.000 1.060 124 I HN 0.239 nan 8.210 nan 0.000 0.418 125 R N 0.446 120.793 120.500 -0.256 0.000 2.148 125 R HA -0.023 4.317 4.340 -0.000 0.000 0.223 125 R C 2.139 178.315 176.300 -0.206 0.000 1.088 125 R CA 0.787 56.747 56.100 -0.233 0.000 0.985 125 R CB -0.454 29.737 30.300 -0.182 0.000 0.880 125 R HN 0.386 nan 8.270 nan 0.000 0.451 126 R N 0.701 121.037 120.500 -0.273 0.000 2.127 126 R HA 0.047 4.387 4.340 -0.000 0.000 0.217 126 R C 1.212 177.342 176.300 -0.283 0.000 1.074 126 R CA 0.506 56.374 56.100 -0.387 0.000 0.991 126 R CB -0.207 29.645 30.300 -0.747 0.000 0.895 126 R HN 0.116 nan 8.270 nan 0.000 0.450 127 V N -3.063 116.765 119.914 -0.143 0.000 3.134 127 V HA 0.518 4.638 4.120 -0.000 0.000 0.313 127 V C 1.514 177.704 176.094 0.160 0.000 1.069 127 V CA -0.186 62.125 62.300 0.018 0.000 1.048 127 V CB 1.079 32.935 31.823 0.055 0.000 1.119 127 V HN 0.159 nan 8.190 nan 0.000 0.461 128 G N 0.424 109.315 108.800 0.151 0.000 2.408 128 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.217 128 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.217 128 G C 0.420 175.382 174.900 0.104 0.000 1.150 128 G CA 1.148 46.313 45.100 0.107 0.000 0.776 128 G HN 0.761 nan 8.290 nan 0.000 0.542 129 L N 1.204 122.537 121.223 0.184 0.000 2.454 129 L HA 0.696 5.035 4.340 -0.000 0.000 0.258 129 L C -0.028 177.048 176.870 0.342 0.000 1.025 129 L CA -0.781 54.208 54.840 0.247 0.000 0.901 129 L CB 1.177 43.317 42.059 0.135 0.000 1.210 129 L HN -0.022 nan 8.230 nan 0.000 0.457 130 G N 5.302 114.356 108.800 0.423 0.000 2.547 130 G HA2 0.554 4.514 3.960 -0.000 0.000 0.327 130 G HA3 0.554 4.514 3.960 -0.000 0.000 0.327 130 G C -0.598 174.370 174.900 0.114 0.000 1.118 130 G CA -0.442 44.749 45.100 0.152 0.000 1.022 130 G HN 0.454 nan 8.290 nan 0.000 0.464 131 M N 1.517 121.202 119.600 0.142 0.000 2.598 131 M HA 0.647 5.127 4.480 -0.000 0.000 0.317 131 M C 0.126 176.436 176.300 0.016 0.000 1.179 131 M CA -0.713 54.647 55.300 0.099 0.000 0.936 131 M CB 2.526 35.246 32.600 0.200 0.000 1.713 131 M HN 0.502 nan 8.290 nan 0.000 0.460 132 A N 1.586 124.417 122.820 0.018 0.000 2.320 132 A HA 0.799 5.119 4.320 -0.000 0.000 0.334 132 A C -0.319 177.269 177.584 0.007 0.000 1.147 132 A CA -0.752 51.289 52.037 0.007 0.000 0.820 132 A CB 0.902 19.909 19.000 0.013 0.000 1.218 132 A HN 0.750 nan 8.150 nan 0.000 0.482 133 V N -1.052 118.865 119.914 0.005 0.000 3.170 133 V HA 0.637 4.757 4.120 -0.000 0.000 0.309 133 V C 1.371 177.480 176.094 0.025 0.000 1.071 133 V CA 0.210 62.520 62.300 0.017 0.000 1.063 133 V CB 0.570 32.402 31.823 0.015 0.000 1.123 133 V HN 1.418 nan 8.190 nan 0.000 0.464 134 A N 1.620 124.458 122.820 0.029 0.000 1.969 134 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 134 A C 1.745 179.343 177.584 0.024 0.000 1.169 134 A CA 1.636 53.689 52.037 0.027 0.000 0.635 134 A CB -0.928 18.088 19.000 0.027 0.000 0.810 134 A HN 1.072 nan 8.150 nan 0.000 0.445 135 N N 0.327 119.041 118.700 0.025 0.000 2.322 135 N HA 0.232 4.972 4.740 -0.000 0.000 0.194 135 N C 0.573 176.100 175.510 0.029 0.000 1.126 135 N CA 0.623 53.687 53.050 0.024 0.000 0.845 135 N CB -0.342 38.158 38.487 0.021 0.000 0.976 135 N HN 0.352 nan 8.380 nan 0.000 0.475 136 A N 0.991 123.830 122.820 0.031 0.000 2.507 136 A HA 0.431 4.751 4.320 -0.000 0.000 0.235 136 A C 0.757 178.371 177.584 0.049 0.000 1.070 136 A CA -0.003 52.058 52.037 0.040 0.000 0.768 136 A CB -0.130 18.893 19.000 0.038 0.000 1.011 136 A HN 0.488 nan 8.150 nan 0.000 0.502 137 A N 1.672 124.531 122.820 0.064 0.000 2.565 137 A HA 0.346 4.665 4.320 -0.000 0.000 0.237 137 A C 1.636 179.282 177.584 0.103 0.000 1.053 137 A CA 0.537 52.624 52.037 0.082 0.000 0.755 137 A CB -0.275 18.785 19.000 0.100 0.000 0.980 137 A HN 2.071 nan 8.150 nan 0.000 0.506 138 S N 2.424 118.185 115.700 0.102 0.000 2.419 138 S HA -0.205 4.264 4.470 -0.000 0.000 0.233 138 S C 1.585 176.263 174.600 0.131 0.000 1.016 138 S CA 1.674 59.928 58.200 0.091 0.000 0.974 138 S CB -0.583 62.660 63.200 0.073 0.000 0.786 138 S HN 0.854 nan 8.310 nan 0.000 0.492 139 F N 2.467 122.446 119.950 0.048 0.000 2.171 139 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 139 F C 2.163 178.060 175.800 0.162 0.000 1.090 139 F CA 1.145 59.210 58.000 0.108 0.000 1.293 139 F CB -0.366 38.690 39.000 0.094 0.000 1.013 139 F HN 0.080 nan 8.300 nan 0.000 0.486 140 V N 0.782 120.796 119.914 0.167 0.000 2.307 140 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 140 V C 2.483 178.563 176.094 -0.022 0.000 1.045 140 V CA 2.112 64.445 62.300 0.056 0.000 1.024 140 V CB -0.712 31.161 31.823 0.082 0.000 0.651 140 V HN 0.246 nan 8.190 nan 0.000 0.449 141 R N -0.005 120.489 120.500 -0.010 0.000 2.091 141 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 141 R C 2.299 178.532 176.300 -0.112 0.000 1.136 141 R CA 1.875 57.952 56.100 -0.038 0.000 0.959 141 R CB -0.350 29.942 30.300 -0.013 0.000 0.856 141 R HN 0.602 nan 8.270 nan 0.000 0.437 142 E N -0.725 119.359 120.200 -0.194 0.000 2.204 142 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 142 E C 1.012 177.250 176.600 -0.603 0.000 0.990 142 E CA 1.107 57.272 56.400 -0.391 0.000 0.821 142 E CB 0.057 29.450 29.700 -0.511 0.000 0.750 142 E HN 0.536 nan 8.360 nan 0.000 0.477 143 H N -1.194 117.704 119.070 -0.287 0.000 2.652 143 H HA 0.356 4.912 4.556 -0.000 0.000 0.274 143 H C -0.050 175.142 175.328 -0.227 0.000 1.021 143 H CA 0.017 55.894 56.048 -0.286 0.000 1.187 143 H CB 0.782 30.294 29.762 -0.417 0.000 1.505 143 H HN 0.034 nan 8.280 nan 0.000 0.530 144 A N -0.399 122.351 122.820 -0.117 0.000 2.271 144 A HA 0.169 4.489 4.320 -0.000 0.000 0.288 144 A C 0.329 177.855 177.584 -0.096 0.000 1.094 144 A CA -0.399 51.558 52.037 -0.135 0.000 0.828 144 A CB 0.386 19.350 19.000 -0.060 0.000 1.091 144 A HN 0.570 nan 8.150 nan 0.000 0.493 145 H N -0.034 119.039 119.070 0.005 0.000 2.457 145 H HA 0.234 4.789 4.556 -0.000 0.000 0.294 145 H C 1.105 176.441 175.328 0.014 0.000 1.064 145 H CA 0.867 56.920 56.048 0.009 0.000 1.330 145 H CB 0.335 30.112 29.762 0.025 0.000 1.395 145 H HN 0.800 nan 8.280 nan 0.000 0.541 146 G N -0.536 108.344 108.800 0.134 0.000 2.601 146 G HA2 0.494 4.454 3.960 -0.000 0.000 0.291 146 G HA3 0.494 4.454 3.960 -0.000 0.000 0.291 146 G C -1.744 173.201 174.900 0.074 0.000 1.456 146 G CA -0.802 44.356 45.100 0.097 0.000 0.804 146 G HN 0.050 nan 8.290 nan 0.000 0.499 147 I N 1.133 121.739 120.570 0.061 0.000 2.498 147 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 147 I C 0.724 176.880 176.117 0.065 0.000 1.032 147 I CA -0.895 60.435 61.300 0.050 0.000 1.073 147 I CB 2.538 40.555 38.000 0.027 0.000 1.251 147 I HN 0.665 nan 8.210 nan 0.000 0.426 148 T N 1.766 116.364 114.554 0.072 0.000 2.898 148 T HA 0.284 4.634 4.350 -0.000 0.000 0.301 148 T C 1.126 175.861 174.700 0.059 0.000 1.049 148 T CA -0.529 61.621 62.100 0.083 0.000 1.095 148 T CB 1.428 70.355 68.868 0.099 0.000 0.976 148 T HN 0.483 nan 8.240 nan 0.000 0.539 149 R N 1.062 121.597 120.500 0.058 0.000 2.090 149 R HA 0.171 4.510 4.340 -0.000 0.000 0.228 149 R C 1.360 177.684 176.300 0.041 0.000 1.110 149 R CA 0.925 57.051 56.100 0.044 0.000 0.973 149 R CB -1.127 29.197 30.300 0.041 0.000 0.869 149 R HN 0.881 nan 8.270 nan 0.000 0.440 150 A N 1.554 124.404 122.820 0.050 0.000 2.351 150 A HA 0.228 4.547 4.320 -0.000 0.000 0.257 150 A C -0.005 177.604 177.584 0.042 0.000 1.087 150 A CA -0.286 51.778 52.037 0.045 0.000 0.798 150 A CB 0.486 19.519 19.000 0.054 0.000 1.033 150 A HN 0.194 nan 8.150 nan 0.000 0.488 151 Q N 0.219 120.040 119.800 0.034 0.000 2.212 151 Q HA 0.461 4.801 4.340 -0.000 0.000 0.238 151 Q C 0.646 176.665 176.000 0.032 0.000 0.955 151 Q CA -0.298 55.523 55.803 0.030 0.000 0.906 151 Q CB 0.956 29.708 28.738 0.023 0.000 1.215 151 Q HN 0.889 nan 8.270 nan 0.000 0.478 152 G N -0.689 108.129 108.800 0.029 0.000 2.491 152 G HA2 0.302 4.261 3.960 -0.000 0.000 0.238 152 G HA3 0.302 4.261 3.960 -0.000 0.000 0.238 152 G C 0.849 175.765 174.900 0.027 0.000 1.277 152 G CA 0.265 45.383 45.100 0.031 0.000 0.851 152 G HN 0.846 nan 8.290 nan 0.000 0.573 153 G N 0.690 109.509 108.800 0.031 0.000 2.184 153 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 153 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 153 G C 0.488 175.403 174.900 0.024 0.000 0.975 153 G CA 0.737 45.851 45.100 0.024 0.000 0.642 153 G HN 0.771 nan 8.290 nan 0.000 0.536 154 E N -0.811 119.406 120.200 0.029 0.000 3.306 154 E HA 0.454 4.804 4.350 -0.000 0.000 0.197 154 E C 1.233 177.853 176.600 0.034 0.000 0.980 154 E CA 0.190 56.605 56.400 0.027 0.000 1.259 154 E CB 0.464 30.178 29.700 0.023 0.000 1.112 154 E HN 1.286 nan 8.360 nan 0.000 0.458 155 G N 0.845 109.670 108.800 0.041 0.000 2.179 155 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 155 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 155 G C 1.074 176.019 174.900 0.075 0.000 0.990 155 G CA 0.134 45.265 45.100 0.051 0.000 0.646 155 G HN 0.413 nan 8.290 nan 0.000 0.517 156 A N 0.557 123.422 122.820 0.076 0.000 1.902 156 A HA 0.388 4.708 4.320 -0.000 0.000 0.217 156 A C 2.830 180.513 177.584 0.164 0.000 1.181 156 A CA 2.825 54.922 52.037 0.100 0.000 0.623 156 A CB -0.881 18.159 19.000 0.068 0.000 0.818 156 A HN 1.788 nan 8.150 nan 0.000 0.443 157 A N -0.063 122.851 122.820 0.157 0.000 1.902 157 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 157 A C 2.176 179.931 177.584 0.286 0.000 1.181 157 A CA 2.233 54.430 52.037 0.267 0.000 0.623 157 A CB -0.466 18.559 19.000 0.040 0.000 0.818 157 A HN 0.503 nan 8.150 nan 0.000 0.443 158 R N 0.494 121.086 120.500 0.155 0.000 2.083 158 R HA -0.168 4.171 4.340 -0.000 0.000 0.237 158 R C 2.052 178.443 176.300 0.151 0.000 1.137 158 R CA 2.266 58.443 56.100 0.128 0.000 0.951 158 R CB -0.697 29.648 30.300 0.076 0.000 0.851 158 R HN 0.686 nan 8.270 nan 0.000 0.434 159 E N -1.094 119.201 120.200 0.158 0.000 2.110 159 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 159 E C 1.717 178.434 176.600 0.195 0.000 0.988 159 E CA 1.309 57.798 56.400 0.148 0.000 0.804 159 E CB -0.298 29.480 29.700 0.129 0.000 0.745 159 E HN 0.441 nan 8.360 nan 0.000 0.458 160 F N 0.855 120.862 119.950 0.093 0.000 2.146 160 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 160 F C 2.234 178.087 175.800 0.090 0.000 1.096 160 F CA 1.366 59.420 58.000 0.090 0.000 1.275 160 F CB -0.525 38.546 39.000 0.119 0.000 1.008 160 F HN 0.140 nan 8.300 nan 0.000 0.480 161 C N 0.810 120.209 119.300 0.165 0.000 2.413 161 C HA -0.177 4.283 4.460 -0.000 0.000 0.276 161 C C 2.699 177.667 174.990 -0.038 0.000 1.248 161 C CA 1.469 60.511 59.018 0.039 0.000 1.742 161 C CB -1.185 26.645 27.740 0.150 0.000 2.017 161 C HN 0.527 nan 8.230 nan 0.000 0.481 162 E N 0.149 120.354 120.200 0.009 0.000 2.150 162 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 162 E C 2.065 178.639 176.600 -0.043 0.000 0.985 162 E CA 0.595 56.987 56.400 -0.012 0.000 0.814 162 E CB -0.232 29.485 29.700 0.028 0.000 0.752 162 E HN 0.642 nan 8.360 nan 0.000 0.466 163 L N 0.931 122.123 121.223 -0.052 0.000 2.012 163 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 163 L C 2.196 178.992 176.870 -0.123 0.000 1.073 163 L CA 1.271 56.067 54.840 -0.073 0.000 0.748 163 L CB -0.070 41.951 42.059 -0.063 0.000 0.891 163 L HN 0.113 nan 8.230 nan 0.000 0.431 164 I N -0.748 119.699 120.570 -0.204 0.000 2.202 164 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 164 I C 2.376 178.424 176.117 -0.115 0.000 1.091 164 I CA 1.161 62.344 61.300 -0.194 0.000 1.368 164 I CB -0.272 37.558 38.000 -0.284 0.000 1.058 164 I HN 0.232 nan 8.210 nan 0.000 0.410 165 L N 0.021 121.185 121.223 -0.099 0.000 2.013 165 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 165 L C 2.695 179.521 176.870 -0.072 0.000 1.073 165 L CA 1.535 56.329 54.840 -0.077 0.000 0.753 165 L CB -0.546 41.466 42.059 -0.079 0.000 0.890 165 L HN 0.197 nan 8.230 nan 0.000 0.432 166 S N -0.490 115.168 115.700 -0.069 0.000 2.355 166 S HA -0.135 4.334 4.470 -0.000 0.000 0.222 166 S C 2.188 176.762 174.600 -0.044 0.000 1.031 166 S CA 1.045 59.214 58.200 -0.053 0.000 0.993 166 S CB -0.367 62.810 63.200 -0.037 0.000 0.859 166 S HN 0.497 nan 8.310 nan 0.000 0.453 167 A N 1.288 124.078 122.820 -0.050 0.000 1.948 167 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 167 A C 1.842 179.402 177.584 -0.041 0.000 1.177 167 A CA 1.369 53.379 52.037 -0.045 0.000 0.636 167 A CB -0.482 18.484 19.000 -0.056 0.000 0.815 167 A HN 0.594 nan 8.150 nan 0.000 0.449 168 Q N -1.454 118.318 119.800 -0.045 0.000 2.246 168 Q HA 0.311 4.651 4.340 -0.000 0.000 0.202 168 Q C 0.856 176.837 176.000 -0.032 0.000 0.883 168 Q CA 0.188 55.968 55.803 -0.037 0.000 0.952 168 Q CB 0.134 28.848 28.738 -0.039 0.000 1.078 168 Q HN 0.833 nan 8.270 nan 0.000 0.493 169 G N 1.880 110.660 108.800 -0.033 0.000 2.225 169 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 169 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 169 G C 0.403 175.284 174.900 -0.033 0.000 1.024 169 G CA 0.471 45.554 45.100 -0.028 0.000 0.784 169 G HN 0.337 nan 8.290 nan 0.000 0.507 170 N N -1.022 117.651 118.700 -0.045 0.000 2.197 170 N HA 0.165 4.905 4.740 -0.000 0.000 0.201 170 N C 1.914 177.376 175.510 -0.079 0.000 1.148 170 N CA 0.256 53.277 53.050 -0.049 0.000 0.883 170 N CB 0.183 38.645 38.487 -0.042 0.000 1.012 170 N HN 0.367 nan 8.380 nan 0.000 0.507 171 L N 1.803 122.961 121.223 -0.109 0.000 2.005 171 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 171 L C 1.953 178.671 176.870 -0.255 0.000 1.072 171 L CA 1.822 56.531 54.840 -0.219 0.000 0.744 171 L CB -0.534 41.394 42.059 -0.218 0.000 0.895 171 L HN 0.075 nan 8.230 nan 0.000 0.433 172 E N -0.406 119.729 120.200 -0.109 0.000 2.068 172 E HA -0.355 3.995 4.350 -0.000 0.000 0.207 172 E C 2.085 178.687 176.600 0.004 0.000 1.032 172 E CA 1.731 58.123 56.400 -0.012 0.000 0.839 172 E CB -0.404 29.304 29.700 0.013 0.000 0.758 172 E HN 0.648 nan 8.360 nan 0.000 0.457 173 A N 0.958 123.768 122.820 -0.016 0.000 1.978 173 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 173 A C 2.304 179.892 177.584 0.007 0.000 1.170 173 A CA 1.933 53.968 52.037 -0.003 0.000 0.636 173 A CB -0.589 18.403 19.000 -0.013 0.000 0.810 173 A HN 0.356 nan 8.150 nan 0.000 0.448 174 A N -0.955 121.853 122.820 -0.021 0.000 1.898 174 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 174 A C 1.922 179.618 177.584 0.185 0.000 1.181 174 A CA 1.570 53.623 52.037 0.027 0.000 0.620 174 A CB -0.933 18.038 19.000 -0.049 0.000 0.819 174 A HN 0.754 nan 8.150 nan 0.000 0.442 175 H N -1.084 118.067 119.070 0.134 0.000 2.457 175 H HA -0.026 4.530 4.556 -0.000 0.000 0.294 175 H C 2.418 177.846 175.328 0.168 0.000 1.064 175 H CA 0.672 56.832 56.048 0.187 0.000 1.330 175 H CB 0.184 30.007 29.762 0.101 0.000 1.395 175 H HN 0.475 nan 8.280 nan 0.000 0.541 176 S N 0.103 115.917 115.700 0.189 0.000 2.383 176 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 176 S C 2.353 176.957 174.600 0.008 0.000 1.030 176 S CA 0.855 59.106 58.200 0.085 0.000 1.002 176 S CB -0.168 63.056 63.200 0.039 0.000 0.829 176 S HN 0.177 nan 8.310 nan 0.000 0.467 177 V N 0.215 120.074 119.914 -0.093 0.000 2.453 177 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 177 V C 1.282 177.150 176.094 -0.377 0.000 1.068 177 V CA 1.575 63.681 62.300 -0.324 0.000 1.070 177 V CB -0.825 30.620 31.823 -0.631 0.000 0.664 177 V HN 0.607 nan 8.190 nan 0.000 0.461 178 Y N -1.410 118.911 120.300 0.036 0.000 2.532 178 Y HA 0.396 4.946 4.550 -0.000 0.000 0.283 178 Y C 1.444 177.348 175.900 0.008 0.000 1.181 178 Y CA 0.070 58.181 58.100 0.019 0.000 1.256 178 Y CB -0.061 38.408 38.460 0.016 0.000 1.112 178 Y HN 0.135 nan 8.280 nan 0.000 0.521 179 L N 0.020 121.301 121.223 0.098 0.000 2.858 179 L HA 0.146 4.486 4.340 -0.000 0.000 0.251 179 L C 1.050 177.940 176.870 0.032 0.000 1.149 179 L CA -0.079 54.799 54.840 0.063 0.000 0.955 179 L CB 0.186 42.281 42.059 0.061 0.000 1.289 179 L HN 0.250 nan 8.230 nan 0.000 0.542 180 E N 0.000 120.210 120.200 0.016 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.402 56.400 0.004 0.000 0.976 180 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440