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 1tme_1_3 DATA FIRST_RESID 1 DATA SEQUENCE SPIAVTVREH KGCFYSTNPD TTVPIYGKTI STPNDYMCGE FSDLLELCKL DATA SEQUENCE PTFLGNPNSN NKRYPYFSAT NSVPTTSLVD YQVALSCSCM CNSMLAAVAR DATA SEQUENCE NFNQYRGSLN FLFVFTGAAM VKGKFLIAYT PPGAGKPTTR DQAMQATYAI DATA SEQUENCE WDLGLNSSFV FTAPFISPTH YRQTSYTSAX XASVDGWVTV WQLTPLTYPS DATA SEQUENCE GTPVNSDILT LVSAGDDFTL RMPISPTKWV PQ 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 P HA 0.510 nan 4.420 nan 0.000 0.279 2 P C -1.044 176.258 177.300 0.002 0.000 1.239 2 P CA -0.534 62.567 63.100 0.003 0.000 0.789 2 P CB 0.103 31.805 31.700 0.003 0.000 0.933 3 I N 1.674 122.246 120.570 0.003 0.000 2.452 3 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 3 I C 0.904 177.023 176.117 0.003 0.000 1.079 3 I CA -0.936 60.365 61.300 0.003 0.000 1.387 3 I CB -0.259 37.743 38.000 0.003 0.000 1.404 3 I HN 0.437 nan 8.210 nan 0.000 0.522 4 A N 7.129 129.951 122.820 0.002 0.000 2.488 4 A HA 0.526 4.846 4.320 -0.000 0.000 0.249 4 A C -0.007 177.577 177.584 0.001 0.000 1.083 4 A CA -0.256 51.781 52.037 0.001 0.000 0.768 4 A CB -0.003 18.997 19.000 0.000 0.000 1.017 4 A HN 0.766 nan 8.150 nan 0.000 0.496 5 V N 0.619 120.534 119.914 0.001 0.000 2.656 5 V HA 0.722 4.842 4.120 -0.000 0.000 0.307 5 V C -0.064 176.029 176.094 -0.002 0.000 1.051 5 V CA -0.514 61.787 62.300 0.001 0.000 0.893 5 V CB 1.582 33.408 31.823 0.005 0.000 0.999 5 V HN 0.672 nan 8.190 nan 0.000 0.426 6 T N 4.166 118.717 114.554 -0.005 0.000 2.747 6 T HA 0.377 4.727 4.350 -0.000 0.000 0.301 6 T C 0.056 174.744 174.700 -0.019 0.000 0.952 6 T CA -0.058 62.034 62.100 -0.013 0.000 0.983 6 T CB 0.724 69.581 68.868 -0.017 0.000 0.930 6 T HN 0.681 nan 8.240 nan 0.000 0.494 7 V N 6.682 126.586 119.914 -0.018 0.000 2.397 7 V HA 0.135 4.255 4.120 -0.000 0.000 0.262 7 V C 1.097 177.155 176.094 -0.059 0.000 1.047 7 V CA -0.517 61.770 62.300 -0.021 0.000 1.003 7 V CB -0.350 31.470 31.823 -0.006 0.000 1.037 7 V HN 0.671 nan 8.190 nan 0.000 0.480 8 R N 4.347 124.784 120.500 -0.104 0.000 2.585 8 R HA -0.006 4.334 4.340 -0.000 0.000 0.275 8 R C 1.813 177.964 176.300 -0.249 0.000 1.018 8 R CA -0.039 55.910 56.100 -0.252 0.000 1.072 8 R CB 0.480 30.463 30.300 -0.529 0.000 0.953 8 R HN 0.871 nan 8.270 nan 0.000 0.419 9 E N 4.117 124.188 120.200 -0.214 0.000 2.208 9 E HA -0.288 4.062 4.350 -0.000 0.000 0.202 9 E C 0.846 177.437 176.600 -0.016 0.000 1.014 9 E CA 1.944 58.284 56.400 -0.100 0.000 0.819 9 E CB -0.526 29.136 29.700 -0.064 0.000 0.735 9 E HN 0.851 nan 8.360 nan 0.000 0.469 10 H N 0.737 119.837 119.070 0.050 0.000 2.592 10 H HA 0.254 4.810 4.556 -0.000 0.000 0.291 10 H C 0.233 175.605 175.328 0.074 0.000 1.052 10 H CA -0.306 55.785 56.048 0.071 0.000 1.175 10 H CB -0.348 29.491 29.762 0.129 0.000 1.378 10 H HN 0.131 nan 8.280 nan 0.000 0.576 11 K N 0.402 120.938 120.400 0.226 0.000 2.380 11 K HA 0.191 4.511 4.320 -0.000 0.000 0.267 11 K C 1.038 177.707 176.600 0.115 0.000 0.990 11 K CA 0.372 56.770 56.287 0.184 0.000 0.946 11 K CB 0.587 33.147 32.500 0.100 0.000 0.937 11 K HN 0.263 nan 8.250 nan 0.000 0.491 12 G N 0.985 109.850 108.800 0.108 0.000 2.189 12 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.267 12 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.267 12 G C 0.303 175.233 174.900 0.050 0.000 0.975 12 G CA 0.230 45.371 45.100 0.069 0.000 0.644 12 G HN 0.894 nan 8.290 nan 0.000 0.537 13 C N 1.166 120.488 119.300 0.037 0.000 2.632 13 C HA 0.602 5.062 4.460 -0.000 0.000 0.415 13 C C 0.707 175.605 174.990 -0.153 0.000 1.332 13 C CA -0.748 58.202 59.018 -0.113 0.000 1.874 13 C CB -0.993 26.579 27.740 -0.281 0.000 2.596 13 C HN 0.569 nan 8.230 nan 0.000 0.590 14 F N 6.741 126.497 119.950 -0.323 0.000 2.410 14 F HA 0.549 5.076 4.527 -0.000 0.000 0.349 14 F C -0.949 174.638 175.800 -0.354 0.000 1.117 14 F CA -0.643 57.212 58.000 -0.241 0.000 1.104 14 F CB 0.357 39.282 39.000 -0.125 0.000 1.122 14 F HN 0.670 nan 8.300 nan 0.000 0.483 15 Y N 5.016 124.729 120.300 -0.979 0.000 2.417 15 Y HA 0.184 4.734 4.550 0.000 0.000 0.336 15 Y C 1.535 176.761 175.900 -1.123 0.000 0.961 15 Y CA -0.221 57.368 58.100 -0.851 0.000 1.215 15 Y CB 1.346 39.548 38.460 -0.431 0.000 1.120 15 Y HN 0.727 nan 8.280 nan 0.000 0.499 16 S N 0.377 115.617 115.700 -0.767 0.000 2.392 16 S HA -0.248 4.222 4.470 -0.000 0.000 0.232 16 S C 1.425 175.920 174.600 -0.175 0.000 1.041 16 S CA 2.029 60.024 58.200 -0.343 0.000 1.026 16 S CB -0.671 62.504 63.200 -0.043 0.000 0.845 16 S HN 0.758 nan 8.310 nan 0.000 0.465 17 T N -1.529 112.934 114.554 -0.152 0.000 3.176 17 T HA 0.304 4.654 4.350 -0.000 0.000 0.263 17 T C 0.088 174.719 174.700 -0.114 0.000 1.021 17 T CA -0.592 61.450 62.100 -0.098 0.000 0.905 17 T CB -1.113 67.713 68.868 -0.071 0.000 1.057 17 T HN 0.507 nan 8.240 nan 0.000 0.558 18 N N 3.331 121.944 118.700 -0.145 0.000 2.315 18 N HA 0.021 4.761 4.740 -0.000 0.000 0.270 18 N C -1.626 173.815 175.510 -0.116 0.000 1.329 18 N CA -1.059 51.895 53.050 -0.160 0.000 0.860 18 N CB 0.692 39.103 38.487 -0.128 0.000 1.095 18 N HN 0.115 nan 8.380 nan 0.000 0.487 19 P HA -0.000 nan 4.420 nan 0.000 0.261 19 P C -0.895 176.366 177.300 -0.065 0.000 1.297 19 P CA 0.812 63.859 63.100 -0.089 0.000 0.757 19 P CB 0.051 31.692 31.700 -0.100 0.000 1.149 20 D N -1.225 119.139 120.400 -0.061 0.000 2.552 20 D HA 0.294 4.934 4.640 -0.000 0.000 0.239 20 D C -0.276 176.018 176.300 -0.010 0.000 1.139 20 D CA -0.427 53.552 54.000 -0.035 0.000 0.914 20 D CB 1.579 42.356 40.800 -0.038 0.000 1.461 20 D HN -0.144 nan 8.370 nan 0.000 0.462 21 T N -1.451 113.103 114.554 -0.001 0.000 2.824 21 T HA 0.604 4.954 4.350 -0.000 0.000 0.277 21 T C 0.438 175.155 174.700 0.029 0.000 0.975 21 T CA -0.433 61.676 62.100 0.015 0.000 0.966 21 T CB 1.464 70.338 68.868 0.012 0.000 1.054 21 T HN 0.255 nan 8.240 nan 0.000 0.533 22 T N -0.822 113.754 114.554 0.037 0.000 2.762 22 T HA 0.514 4.864 4.350 -0.000 0.000 0.272 22 T C -0.545 174.177 174.700 0.036 0.000 0.982 22 T CA -0.750 61.377 62.100 0.045 0.000 1.013 22 T CB 1.116 70.022 68.868 0.062 0.000 1.309 22 T HN 0.598 nan 8.240 nan 0.000 0.572 23 V N 3.934 123.870 119.914 0.037 0.000 2.529 23 V HA 0.274 4.394 4.120 -0.000 0.000 0.292 23 V C -1.826 174.288 176.094 0.034 0.000 1.028 23 V CA -0.938 61.381 62.300 0.032 0.000 1.074 23 V CB 0.290 32.131 31.823 0.030 0.000 0.958 23 V HN 0.688 nan 8.190 nan 0.000 0.481 24 P HA 0.389 nan 4.420 nan 0.000 0.292 24 P C 0.390 177.725 177.300 0.058 0.000 1.326 24 P CA -0.300 62.826 63.100 0.043 0.000 0.787 24 P CB 0.734 32.456 31.700 0.035 0.000 0.903 25 I N -1.629 118.987 120.570 0.077 0.000 3.968 25 I HA 0.273 4.443 4.170 -0.000 0.000 0.328 25 I C -0.070 176.177 176.117 0.216 0.000 1.290 25 I CA 0.211 61.573 61.300 0.102 0.000 1.163 25 I CB 0.066 38.105 38.000 0.065 0.000 1.024 25 I HN 0.045 nan 8.210 nan 0.000 0.413 26 Y N 2.915 123.215 120.300 -0.000 0.000 2.501 26 Y HA 0.618 5.168 4.550 0.000 0.000 0.331 26 Y C 0.896 176.796 175.900 -0.000 0.000 0.950 26 Y CA -1.556 56.544 58.100 -0.001 0.000 1.120 26 Y CB 0.350 38.809 38.460 -0.001 0.000 1.154 26 Y HN 0.121 nan 8.280 nan 0.000 0.630 27 G N 0.937 109.731 108.800 -0.010 0.000 2.716 27 G HA2 0.158 4.118 3.960 -0.000 0.000 0.251 27 G HA3 0.158 4.118 3.960 -0.000 0.000 0.251 27 G C 0.336 175.165 174.900 -0.118 0.000 1.224 27 G CA -0.136 44.935 45.100 -0.048 0.000 0.891 27 G HN 0.534 nan 8.290 nan 0.000 0.561 28 K N -1.751 118.605 120.400 -0.073 0.000 3.193 28 K HA -0.166 4.153 4.320 -0.000 0.000 0.294 28 K C 0.139 176.681 176.600 -0.097 0.000 1.185 28 K CA 1.072 57.311 56.287 -0.079 0.000 0.866 28 K CB -1.722 30.723 32.500 -0.092 0.000 1.227 28 K HN 0.487 nan 8.250 nan 0.000 0.467 29 T N 1.376 115.873 114.554 -0.095 0.000 2.729 29 T HA 0.349 4.699 4.350 -0.000 0.000 0.296 29 T C 0.603 175.288 174.700 -0.026 0.000 0.928 29 T CA -0.434 61.620 62.100 -0.077 0.000 1.045 29 T CB 0.634 69.475 68.868 -0.045 0.000 0.902 29 T HN 0.102 nan 8.240 nan 0.000 0.500 30 I N 2.995 123.550 120.570 -0.025 0.000 2.618 30 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 30 I C 1.002 177.123 176.117 0.007 0.000 1.146 30 I CA 0.258 61.553 61.300 -0.008 0.000 1.425 30 I CB 0.858 38.854 38.000 -0.007 0.000 1.383 30 I HN 0.499 nan 8.210 nan 0.000 0.562 31 S N 5.194 120.899 115.700 0.008 0.000 2.405 31 S HA 0.119 4.589 4.470 -0.000 0.000 0.291 31 S C 0.188 174.799 174.600 0.019 0.000 1.137 31 S CA -0.729 57.480 58.200 0.014 0.000 1.061 31 S CB -0.219 62.985 63.200 0.007 0.000 1.001 31 S HN 0.671 nan 8.310 nan 0.000 0.507 32 T N 8.379 122.949 114.554 0.027 0.000 2.466 32 T HA -0.002 4.348 4.350 -0.000 0.000 0.234 32 T C -2.240 172.487 174.700 0.045 0.000 1.069 32 T CA -0.293 61.830 62.100 0.037 0.000 1.271 32 T CB -0.658 68.238 68.868 0.047 0.000 1.048 32 T HN 0.563 nan 8.240 nan 0.000 0.487 33 P HA 0.007 nan 4.420 nan 0.000 0.260 33 P C 0.472 177.833 177.300 0.102 0.000 1.172 33 P CA 0.114 63.248 63.100 0.057 0.000 0.760 33 P CB 0.294 32.030 31.700 0.060 0.000 0.773 34 N N 2.095 120.818 118.700 0.038 0.000 2.365 34 N HA -0.029 4.711 4.740 -0.000 0.000 0.257 34 N C 0.195 175.572 175.510 -0.222 0.000 1.287 34 N CA -0.314 52.696 53.050 -0.067 0.000 0.882 34 N CB 0.157 38.542 38.487 -0.169 0.000 1.250 34 N HN 0.285 nan 8.380 nan 0.000 0.507 35 D N 1.149 121.532 120.400 -0.028 0.000 2.265 35 D HA -0.259 4.381 4.640 -0.000 0.000 0.208 35 D C 1.539 177.821 176.300 -0.030 0.000 0.977 35 D CA 0.808 54.790 54.000 -0.031 0.000 0.871 35 D CB -0.650 40.165 40.800 0.025 0.000 0.925 35 D HN 0.615 nan 8.370 nan 0.000 0.485 36 Y N -0.078 120.224 120.300 0.003 0.000 2.421 36 Y HA 0.072 4.622 4.550 -0.000 0.000 0.292 36 Y C 1.369 177.274 175.900 0.008 0.000 1.136 36 Y CA -0.322 57.781 58.100 0.005 0.000 1.255 36 Y CB -0.460 38.003 38.460 0.005 0.000 0.991 36 Y HN -0.235 nan 8.280 nan 0.000 0.552 37 M N 1.521 120.674 119.600 -0.745 0.000 2.249 37 M HA 0.048 4.528 4.480 -0.000 0.000 0.340 37 M C -0.161 176.044 176.300 -0.157 0.000 1.166 37 M CA 0.216 55.228 55.300 -0.480 0.000 1.115 37 M CB 0.231 32.510 32.600 -0.535 0.000 1.606 37 M HN 0.408 nan 8.290 nan 0.000 0.448 38 C N 0.067 119.326 119.300 -0.069 0.000 2.656 38 C HA 0.787 5.247 4.460 -0.000 0.000 0.404 38 C C 1.455 176.449 174.990 0.006 0.000 1.423 38 C CA 0.131 59.141 59.018 -0.014 0.000 1.784 38 C CB 0.932 28.683 27.740 0.019 0.000 2.093 38 C HN 1.062 nan 8.230 nan 0.000 0.492 39 G N 0.608 109.426 108.800 0.031 0.000 2.168 39 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.263 39 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.263 39 G C -0.075 174.907 174.900 0.137 0.000 0.977 39 G CA 0.749 45.892 45.100 0.071 0.000 0.659 39 G HN 0.928 nan 8.290 nan 0.000 0.533 40 E N 0.052 120.301 120.200 0.083 0.000 2.373 40 E HA 0.524 4.874 4.350 -0.000 0.000 0.267 40 E C 0.199 176.923 176.600 0.206 0.000 1.032 40 E CA -0.602 55.848 56.400 0.084 0.000 0.889 40 E CB 0.120 29.812 29.700 -0.012 0.000 0.984 40 E HN 0.700 nan 8.360 nan 0.000 0.425 41 F N 1.087 121.026 119.950 -0.020 0.000 2.613 41 F HA 0.480 5.007 4.527 -0.000 0.000 0.310 41 F C -0.022 175.773 175.800 -0.009 0.000 1.085 41 F CA -0.939 57.052 58.000 -0.015 0.000 0.945 41 F CB 1.462 40.454 39.000 -0.013 0.000 1.298 41 F HN 0.240 nan 8.300 nan 0.000 0.455 42 S N -0.933 114.855 115.700 0.147 0.000 2.497 42 S HA 0.086 4.556 4.470 -0.000 0.000 0.218 42 S C -0.442 174.216 174.600 0.097 0.000 1.023 42 S CA 0.263 58.483 58.200 0.033 0.000 0.913 42 S CB 0.022 63.239 63.200 0.028 0.000 0.800 42 S HN 0.719 nan 8.310 nan 0.000 0.505 43 D N 1.049 121.574 120.400 0.209 0.000 2.425 43 D HA 0.352 4.992 4.640 -0.000 0.000 0.240 43 D C 0.869 177.307 176.300 0.229 0.000 1.080 43 D CA -0.290 53.810 54.000 0.167 0.000 0.836 43 D CB 1.232 42.084 40.800 0.088 0.000 1.125 43 D HN 0.018 nan 8.370 nan 0.000 0.525 44 L N 3.138 124.488 121.223 0.212 0.000 2.197 44 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 44 L C 2.226 179.149 176.870 0.089 0.000 1.095 44 L CA 0.541 55.511 54.840 0.217 0.000 0.764 44 L CB -0.250 41.953 42.059 0.238 0.000 0.897 44 L HN 0.444 nan 8.230 nan 0.000 0.436 45 L N 0.231 121.476 121.223 0.037 0.000 2.079 45 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 45 L C 2.467 179.329 176.870 -0.014 0.000 1.081 45 L CA 1.788 56.628 54.840 0.001 0.000 0.752 45 L CB -0.546 41.507 42.059 -0.010 0.000 0.896 45 L HN 0.318 nan 8.230 nan 0.000 0.433 46 E N -0.811 119.375 120.200 -0.022 0.000 2.077 46 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 46 E C 2.268 178.771 176.600 -0.161 0.000 0.989 46 E CA 1.353 57.699 56.400 -0.091 0.000 0.800 46 E CB -0.420 29.211 29.700 -0.115 0.000 0.746 46 E HN 0.487 nan 8.360 nan 0.000 0.452 47 L N 0.773 121.889 121.223 -0.179 0.000 2.081 47 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 47 L C 2.592 179.370 176.870 -0.154 0.000 1.080 47 L CA 0.833 55.554 54.840 -0.199 0.000 0.754 47 L CB -0.609 41.375 42.059 -0.126 0.000 0.893 47 L HN 0.322 nan 8.230 nan 0.000 0.433 48 C N 0.077 119.308 119.300 -0.116 0.000 2.411 48 C HA -0.139 4.321 4.460 -0.000 0.000 0.279 48 C C 2.565 177.406 174.990 -0.248 0.000 1.288 48 C CA 0.746 59.666 59.018 -0.163 0.000 1.764 48 C CB -0.799 26.875 27.740 -0.109 0.000 1.974 48 C HN 0.442 nan 8.230 nan 0.000 0.498 49 K N 0.486 120.765 120.400 -0.201 0.000 2.426 49 K HA 0.142 4.462 4.320 -0.000 0.000 0.193 49 K C 0.177 176.647 176.600 -0.217 0.000 1.028 49 K CA 0.360 56.517 56.287 -0.217 0.000 1.047 49 K CB -0.054 32.350 32.500 -0.160 0.000 0.821 49 K HN 0.491 nan 8.250 nan 0.000 0.513 50 L N 4.533 125.629 121.223 -0.212 0.000 2.407 50 L HA 0.136 4.476 4.340 -0.000 0.000 0.282 50 L C -2.216 174.505 176.870 -0.249 0.000 1.110 50 L CA -2.006 52.707 54.840 -0.212 0.000 0.863 50 L CB -0.216 41.724 42.059 -0.198 0.000 1.207 50 L HN -0.187 nan 8.230 nan 0.000 0.454 51 P HA 0.047 nan 4.420 nan 0.000 0.263 51 P C -0.264 176.801 177.300 -0.391 0.000 1.195 51 P CA 0.028 62.931 63.100 -0.328 0.000 0.762 51 P CB 0.568 32.077 31.700 -0.318 0.000 0.799 52 T N -0.050 114.264 114.554 -0.400 0.000 2.907 52 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 52 T C -0.173 174.257 174.700 -0.450 0.000 1.066 52 T CA -0.827 61.006 62.100 -0.446 0.000 1.012 52 T CB 0.618 69.342 68.868 -0.241 0.000 1.184 52 T HN -0.042 nan 8.240 nan 0.000 0.522 53 F N 0.984 120.875 119.950 -0.099 0.000 2.538 53 F HA 0.354 4.881 4.527 0.000 0.000 0.371 53 F C 0.658 176.401 175.800 -0.096 0.000 1.087 53 F CA -0.928 57.022 58.000 -0.084 0.000 1.250 53 F CB 0.029 39.007 39.000 -0.036 0.000 1.110 53 F HN 0.309 nan 8.300 nan 0.000 0.570 54 L N 2.969 124.264 121.223 0.121 0.000 2.331 54 L HA 0.342 4.682 4.340 -0.000 0.000 0.278 54 L C 0.911 177.853 176.870 0.120 0.000 1.106 54 L CA -0.432 54.429 54.840 0.035 0.000 0.824 54 L CB 0.671 42.670 42.059 -0.100 0.000 1.142 54 L HN 0.806 nan 8.230 nan 0.000 0.443 55 G N 2.725 111.577 108.800 0.088 0.000 2.639 55 G HA2 0.193 4.153 3.960 -0.000 0.000 0.312 55 G HA3 0.193 4.153 3.960 -0.000 0.000 0.312 55 G C -0.224 174.737 174.900 0.102 0.000 0.911 55 G CA -0.475 44.660 45.100 0.058 0.000 1.410 55 G HN 0.732 nan 8.290 nan 0.000 0.469 56 N N 3.466 122.238 118.700 0.120 0.000 2.411 56 N HA 0.303 5.043 4.740 -0.000 0.000 0.259 56 N C -2.473 173.096 175.510 0.098 0.000 1.103 56 N CA -1.076 52.062 53.050 0.146 0.000 0.954 56 N CB 1.783 40.389 38.487 0.199 0.000 1.085 56 N HN 0.254 nan 8.380 nan 0.000 0.485 57 P HA -0.009 nan 4.420 nan 0.000 0.271 57 P C -0.681 176.668 177.300 0.081 0.000 1.220 57 P CA -0.074 63.060 63.100 0.056 0.000 0.768 57 P CB 0.628 32.345 31.700 0.028 0.000 0.848 58 N N 1.152 119.918 118.700 0.109 0.000 2.493 58 N HA 0.059 4.799 4.740 -0.000 0.000 0.275 58 N C 1.363 176.908 175.510 0.058 0.000 1.186 58 N CA -0.148 52.969 53.050 0.112 0.000 0.978 58 N CB 1.107 39.710 38.487 0.193 0.000 1.184 58 N HN 0.278 nan 8.380 nan 0.000 0.487 59 S N 2.070 117.796 115.700 0.043 0.000 2.389 59 S HA -0.303 4.167 4.470 -0.000 0.000 0.229 59 S C 1.390 176.007 174.600 0.027 0.000 1.048 59 S CA 1.712 59.928 58.200 0.025 0.000 1.117 59 S CB -0.857 62.355 63.200 0.019 0.000 1.020 59 S HN 0.871 nan 8.310 nan 0.000 0.430 60 N N 2.953 121.675 118.700 0.037 0.000 2.696 60 N HA -0.241 4.499 4.740 -0.000 0.000 0.196 60 N C 0.271 175.798 175.510 0.028 0.000 1.220 60 N CA 1.151 54.220 53.050 0.032 0.000 0.940 60 N CB -1.307 37.203 38.487 0.039 0.000 0.999 60 N HN 0.831 nan 8.380 nan 0.000 0.447 61 N N 0.150 118.870 118.700 0.034 0.000 2.708 61 N HA -0.239 4.501 4.740 -0.000 0.000 0.255 61 N C -1.019 174.495 175.510 0.005 0.000 1.046 61 N CA 0.442 53.505 53.050 0.022 0.000 0.715 61 N CB -0.757 37.736 38.487 0.009 0.000 0.895 61 N HN 0.744 nan 8.380 nan 0.000 0.545 62 K N 0.591 120.999 120.400 0.013 0.000 2.385 62 K HA 0.497 4.817 4.320 -0.000 0.000 0.248 62 K C -0.655 175.852 176.600 -0.156 0.000 0.955 62 K CA -1.086 55.159 56.287 -0.070 0.000 0.816 62 K CB 1.348 33.799 32.500 -0.082 0.000 1.250 62 K HN 0.058 nan 8.250 nan 0.000 0.434 63 R N 2.207 122.538 120.500 -0.281 0.000 2.404 63 R HA 0.290 4.630 4.340 -0.000 0.000 0.291 63 R C -0.892 174.972 176.300 -0.728 0.000 1.025 63 R CA -0.527 55.379 56.100 -0.323 0.000 0.991 63 R CB 0.324 30.516 30.300 -0.181 0.000 1.053 63 R HN 0.597 nan 8.270 nan 0.000 0.479 64 Y N 0.773 120.941 120.300 -0.221 0.000 2.462 64 Y HA 0.274 4.824 4.550 -0.000 0.000 0.346 64 Y C -1.487 174.180 175.900 -0.389 0.000 0.976 64 Y CA -2.584 55.245 58.100 -0.450 0.000 1.044 64 Y CB 1.968 39.909 38.460 -0.865 0.000 1.230 64 Y HN 0.417 nan 8.280 nan 0.000 0.455 65 P HA -0.083 nan 4.420 nan 0.000 0.236 65 P C -1.201 176.217 177.300 0.197 0.000 1.172 65 P CA 1.331 64.364 63.100 -0.111 0.000 0.759 65 P CB -0.303 31.154 31.700 -0.405 0.000 0.843 66 Y N -2.405 118.008 120.300 0.188 0.000 2.764 66 Y HA 0.642 5.192 4.550 -0.000 0.000 0.331 66 Y C -1.028 175.038 175.900 0.277 0.000 1.280 66 Y CA -2.500 55.720 58.100 0.201 0.000 1.065 66 Y CB 0.239 38.724 38.460 0.041 0.000 1.319 66 Y HN -0.176 nan 8.280 nan 0.000 0.453 67 F N -0.467 119.744 119.950 0.435 0.000 2.593 67 F HA 0.932 5.459 4.527 -0.000 0.000 0.320 67 F C -1.031 174.935 175.800 0.277 0.000 1.060 67 F CA -1.230 56.947 58.000 0.296 0.000 0.940 67 F CB 2.069 41.182 39.000 0.189 0.000 1.268 67 F HN 0.472 nan 8.300 nan 0.000 0.475 68 S N 1.191 117.167 115.700 0.459 0.000 2.549 68 S HA 0.909 5.379 4.470 -0.000 0.000 0.297 68 S C -0.618 174.208 174.600 0.377 0.000 1.115 68 S CA -0.425 57.928 58.200 0.255 0.000 1.059 68 S CB 1.495 64.785 63.200 0.149 0.000 1.046 68 S HN 1.043 nan 8.310 nan 0.000 0.506 69 A N 1.370 124.360 122.820 0.284 0.000 2.527 69 A HA 0.942 5.262 4.320 -0.000 0.000 0.293 69 A C -0.253 177.466 177.584 0.225 0.000 1.117 69 A CA -0.671 51.568 52.037 0.336 0.000 0.723 69 A CB 2.022 21.348 19.000 0.544 0.000 1.313 69 A HN 0.682 nan 8.150 nan 0.000 0.411 70 T N -1.003 113.670 114.554 0.198 0.000 2.626 70 T HA 0.266 4.616 4.350 -0.000 0.000 0.299 70 T C -0.487 174.314 174.700 0.168 0.000 1.181 70 T CA -0.416 61.798 62.100 0.190 0.000 1.053 70 T CB 1.052 70.008 68.868 0.147 0.000 1.566 70 T HN 0.683 nan 8.240 nan 0.000 0.486 71 N N 1.631 120.466 118.700 0.224 0.000 3.085 71 N HA 0.122 4.862 4.740 -0.000 0.000 0.313 71 N C -0.494 175.019 175.510 0.005 0.000 1.277 71 N CA 0.144 53.232 53.050 0.064 0.000 1.150 71 N CB -0.361 38.100 38.487 -0.043 0.000 1.437 71 N HN 0.583 nan 8.380 nan 0.000 0.558 72 S N -1.426 114.282 115.700 0.013 0.000 2.565 72 S HA 0.287 4.757 4.470 -0.000 0.000 0.269 72 S C -0.769 173.826 174.600 -0.008 0.000 1.153 72 S CA -0.758 57.441 58.200 -0.002 0.000 0.835 72 S CB 1.773 64.985 63.200 0.020 0.000 1.122 72 S HN -0.124 nan 8.310 nan 0.000 0.462 73 V N 2.711 122.617 119.914 -0.013 0.000 2.205 73 V HA 0.385 4.505 4.120 -0.000 0.000 0.263 73 V C -2.349 173.759 176.094 0.024 0.000 1.138 73 V CA -1.589 60.709 62.300 -0.004 0.000 1.059 73 V CB -0.228 31.580 31.823 -0.025 0.000 1.232 73 V HN 0.823 nan 8.190 nan 0.000 0.469 74 P HA -0.109 nan 4.420 nan 0.000 0.252 74 P C 1.456 178.797 177.300 0.067 0.000 1.147 74 P CA 0.778 63.902 63.100 0.039 0.000 0.779 74 P CB 0.411 32.130 31.700 0.031 0.000 0.733 75 T N 1.307 115.890 114.554 0.048 0.000 2.751 75 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 75 T C 0.886 175.671 174.700 0.143 0.000 1.045 75 T CA 1.982 64.121 62.100 0.065 0.000 1.142 75 T CB -0.577 68.309 68.868 0.030 0.000 0.851 75 T HN 0.639 nan 8.240 nan 0.000 0.474 76 T N 0.126 114.739 114.554 0.099 0.000 2.884 76 T HA 0.582 4.932 4.350 -0.000 0.000 0.277 76 T C 0.299 174.932 174.700 -0.112 0.000 0.976 76 T CA -0.239 61.910 62.100 0.082 0.000 0.956 76 T CB 1.261 70.099 68.868 -0.051 0.000 1.113 76 T HN 0.450 nan 8.240 nan 0.000 0.554 77 S N 0.154 115.505 115.700 -0.581 0.000 2.576 77 S HA 0.236 4.706 4.470 -0.000 0.000 0.276 77 S C 1.286 175.524 174.600 -0.604 0.000 1.339 77 S CA -0.834 56.703 58.200 -1.105 0.000 1.039 77 S CB -0.025 62.148 63.200 -1.711 0.000 0.902 77 S HN 0.652 nan 8.310 nan 0.000 0.516 78 L N 2.148 123.024 121.223 -0.577 0.000 2.056 78 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 78 L C 0.686 177.181 176.870 -0.625 0.000 1.078 78 L CA 0.714 55.265 54.840 -0.481 0.000 0.749 78 L CB -0.612 41.166 42.059 -0.468 0.000 0.901 78 L HN 0.786 nan 8.230 nan 0.000 0.433 79 V N -3.731 115.727 119.914 -0.759 0.000 3.178 79 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 79 V C -2.076 173.570 176.094 -0.746 0.000 1.262 79 V CA -1.005 60.861 62.300 -0.724 0.000 1.030 79 V CB 2.277 33.615 31.823 -0.808 0.000 1.074 79 V HN 0.231 nan 8.190 nan 0.000 0.438 80 D N 1.330 121.280 120.400 -0.750 0.000 2.478 80 D HA 0.302 4.942 4.640 -0.000 0.000 0.240 80 D C -1.644 174.385 176.300 -0.452 0.000 1.364 80 D CA -0.228 53.436 54.000 -0.559 0.000 0.987 80 D CB 1.347 41.940 40.800 -0.346 0.000 1.328 80 D HN 0.557 nan 8.370 nan 0.000 0.584 81 Y N 0.663 120.965 120.300 0.002 0.000 2.336 81 Y HA 0.250 4.800 4.550 -0.000 0.000 0.335 81 Y C 1.188 177.179 175.900 0.152 0.000 1.046 81 Y CA -0.636 57.521 58.100 0.095 0.000 1.198 81 Y CB 1.163 39.714 38.460 0.152 0.000 1.182 81 Y HN 0.347 nan 8.280 nan 0.000 0.502 82 Q N 3.048 123.035 119.800 0.312 0.000 2.423 82 Q HA 0.272 4.612 4.340 -0.000 0.000 0.235 82 Q C -0.761 175.353 176.000 0.191 0.000 1.100 82 Q CA -0.430 55.492 55.803 0.199 0.000 0.908 82 Q CB 0.377 29.191 28.738 0.127 0.000 1.312 82 Q HN 0.672 nan 8.270 nan 0.000 0.497 83 V N 3.470 123.523 119.914 0.231 0.000 2.726 83 V HA 0.004 4.124 4.120 -0.000 0.000 0.251 83 V C 0.193 176.382 176.094 0.158 0.000 0.966 83 V CA 1.091 63.551 62.300 0.267 0.000 1.185 83 V CB -1.076 30.942 31.823 0.325 0.000 1.006 83 V HN 0.723 nan 8.190 nan 0.000 0.473 84 A N 5.082 127.976 122.820 0.123 0.000 2.599 84 A HA 0.483 4.803 4.320 -0.000 0.000 0.300 84 A C 0.490 178.089 177.584 0.025 0.000 1.151 84 A CA -0.647 51.440 52.037 0.083 0.000 0.883 84 A CB 0.480 19.524 19.000 0.074 0.000 1.480 84 A HN 0.494 nan 8.150 nan 0.000 0.401 85 L N 0.824 122.008 121.223 -0.064 0.000 2.119 85 L HA -0.327 4.013 4.340 -0.000 0.000 0.226 85 L C 2.743 179.605 176.870 -0.012 0.000 1.093 85 L CA 2.231 57.021 54.840 -0.084 0.000 0.806 85 L CB -0.802 41.178 42.059 -0.131 0.000 0.902 85 L HN 0.727 nan 8.230 nan 0.000 0.444 86 S N -0.822 114.901 115.700 0.039 0.000 2.387 86 S HA -0.215 4.255 4.470 -0.000 0.000 0.230 86 S C 1.361 175.974 174.600 0.023 0.000 1.035 86 S CA 0.864 59.097 58.200 0.056 0.000 1.014 86 S CB -0.453 62.825 63.200 0.130 0.000 0.836 86 S HN 0.577 nan 8.310 nan 0.000 0.466 87 C N 2.767 122.083 119.300 0.026 0.000 2.354 87 C HA 0.013 4.473 4.460 -0.000 0.000 0.388 87 C C 2.377 177.375 174.990 0.013 0.000 1.441 87 C CA 0.650 59.681 59.018 0.021 0.000 1.562 87 C CB -0.665 27.113 27.740 0.063 0.000 2.552 87 C HN 0.692 nan 8.230 nan 0.000 0.583 88 S N 3.281 118.990 115.700 0.014 0.000 2.395 88 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 88 S C 1.779 176.393 174.600 0.024 0.000 1.027 88 S CA 1.668 59.870 58.200 0.003 0.000 0.965 88 S CB -0.706 62.490 63.200 -0.006 0.000 0.812 88 S HN 0.945 nan 8.310 nan 0.000 0.482 89 C N 1.773 121.122 119.300 0.081 0.000 2.409 89 C HA 0.106 4.566 4.460 -0.000 0.000 0.284 89 C C 2.550 177.572 174.990 0.053 0.000 1.354 89 C CA 1.033 60.123 59.018 0.120 0.000 1.787 89 C CB -1.507 26.408 27.740 0.292 0.000 1.900 89 C HN 0.675 nan 8.230 nan 0.000 0.520 90 M N -2.036 117.576 119.600 0.020 0.000 2.509 90 M HA 0.014 4.494 4.480 -0.000 0.000 0.250 90 M C 2.202 178.464 176.300 -0.064 0.000 1.132 90 M CA 0.240 55.510 55.300 -0.049 0.000 1.080 90 M CB -0.689 31.864 32.600 -0.078 0.000 1.408 90 M HN 0.309 nan 8.290 nan 0.000 0.484 91 C N 2.151 121.418 119.300 -0.055 0.000 2.388 91 C HA -0.257 4.203 4.460 -0.000 0.000 0.269 91 C C 2.103 177.025 174.990 -0.113 0.000 1.115 91 C CA 1.586 60.544 59.018 -0.099 0.000 1.856 91 C CB -0.956 26.725 27.740 -0.100 0.000 2.188 91 C HN 0.597 nan 8.230 nan 0.000 0.456 92 N N -0.065 118.590 118.700 -0.074 0.000 2.214 92 N HA 0.070 4.810 4.740 -0.000 0.000 0.214 92 N C 0.063 175.551 175.510 -0.036 0.000 1.132 92 N CA 0.329 53.347 53.050 -0.054 0.000 0.856 92 N CB 0.324 38.793 38.487 -0.030 0.000 1.020 92 N HN 0.703 nan 8.380 nan 0.000 0.509 93 S N 0.035 115.697 115.700 -0.064 0.000 2.584 93 S HA 0.153 4.623 4.470 -0.000 0.000 0.273 93 S C 1.483 176.027 174.600 -0.092 0.000 1.311 93 S CA -0.545 57.599 58.200 -0.093 0.000 1.034 93 S CB 1.848 64.954 63.200 -0.157 0.000 0.939 93 S HN -0.010 nan 8.310 nan 0.000 0.513 94 M N 2.158 121.697 119.600 -0.102 0.000 2.106 94 M HA -0.075 4.405 4.480 -0.000 0.000 0.259 94 M C 1.590 177.836 176.300 -0.091 0.000 1.068 94 M CA 1.494 56.745 55.300 -0.081 0.000 1.100 94 M CB -1.319 31.218 32.600 -0.105 0.000 1.351 94 M HN 0.851 nan 8.290 nan 0.000 0.404 95 L N 0.436 121.562 121.223 -0.161 0.000 1.978 95 L HA -0.179 4.161 4.340 -0.000 0.000 0.218 95 L C 2.326 179.127 176.870 -0.114 0.000 1.075 95 L CA 2.742 57.464 54.840 -0.197 0.000 0.767 95 L CB -1.531 40.337 42.059 -0.319 0.000 0.890 95 L HN 0.359 nan 8.230 nan 0.000 0.434 96 A N -0.648 122.100 122.820 -0.120 0.000 1.902 96 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 96 A C 2.456 180.031 177.584 -0.014 0.000 1.181 96 A CA 2.088 54.084 52.037 -0.068 0.000 0.623 96 A CB -1.329 17.620 19.000 -0.086 0.000 0.818 96 A HN 0.682 nan 8.150 nan 0.000 0.443 97 A N -0.595 122.214 122.820 -0.019 0.000 1.940 97 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 97 A C 2.242 179.890 177.584 0.106 0.000 1.176 97 A CA 2.033 54.092 52.037 0.036 0.000 0.631 97 A CB -0.865 18.161 19.000 0.044 0.000 0.814 97 A HN 0.413 nan 8.150 nan 0.000 0.446 98 V N -0.457 119.518 119.914 0.101 0.000 2.302 98 V HA -0.146 3.974 4.120 -0.000 0.000 0.243 98 V C 3.043 179.323 176.094 0.310 0.000 1.036 98 V CA 1.648 64.067 62.300 0.198 0.000 1.020 98 V CB -1.315 30.601 31.823 0.156 0.000 0.657 98 V HN 0.603 nan 8.190 nan 0.000 0.453 99 A N 1.614 124.557 122.820 0.205 0.000 1.958 99 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 99 A C 2.273 180.009 177.584 0.254 0.000 1.178 99 A CA 2.341 54.525 52.037 0.245 0.000 0.642 99 A CB -0.653 18.421 19.000 0.124 0.000 0.816 99 A HN 0.739 nan 8.150 nan 0.000 0.453 100 R N -0.498 120.103 120.500 0.168 0.000 2.285 100 R HA 0.009 4.349 4.340 -0.000 0.000 0.213 100 R C 0.557 176.928 176.300 0.118 0.000 1.068 100 R CA 1.359 57.536 56.100 0.129 0.000 1.004 100 R CB -0.469 29.878 30.300 0.079 0.000 0.873 100 R HN 0.458 nan 8.270 nan 0.000 0.467 101 N N -0.084 118.695 118.700 0.132 0.000 2.280 101 N HA 0.090 4.830 4.740 -0.000 0.000 0.192 101 N C -0.970 174.244 175.510 -0.493 0.000 1.109 101 N CA 0.370 53.354 53.050 -0.110 0.000 0.855 101 N CB 0.373 38.760 38.487 -0.167 0.000 0.974 101 N HN 0.105 nan 8.380 nan 0.000 0.482 102 F N -0.164 119.822 119.950 0.058 0.000 2.556 102 F HA 0.290 4.817 4.527 -0.000 0.000 0.314 102 F C 1.321 177.150 175.800 0.047 0.000 1.106 102 F CA -1.060 56.965 58.000 0.042 0.000 0.911 102 F CB 1.520 40.546 39.000 0.042 0.000 1.190 102 F HN -0.289 nan 8.300 nan 0.000 0.448 103 N N 0.892 119.710 118.700 0.196 0.000 2.244 103 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 103 N C -0.410 175.183 175.510 0.139 0.000 1.016 103 N CA 1.351 54.476 53.050 0.126 0.000 0.866 103 N CB 0.237 38.759 38.487 0.059 0.000 0.980 103 N HN 0.690 nan 8.380 nan 0.000 0.430 104 Q N -1.657 118.221 119.800 0.130 0.000 2.421 104 Q HA 0.349 4.689 4.340 -0.000 0.000 0.280 104 Q C -1.536 174.543 176.000 0.132 0.000 1.085 104 Q CA -0.979 54.893 55.803 0.114 0.000 0.807 104 Q CB 2.455 31.163 28.738 -0.050 0.000 1.405 104 Q HN 0.265 nan 8.270 nan 0.000 0.419 105 Y N -1.243 119.070 120.300 0.020 0.000 2.634 105 Y HA 0.833 5.383 4.550 -0.000 0.000 0.340 105 Y C -1.473 174.363 175.900 -0.107 0.000 1.058 105 Y CA -1.196 56.819 58.100 -0.142 0.000 1.081 105 Y CB 1.901 40.260 38.460 -0.167 0.000 1.295 105 Y HN 0.620 nan 8.280 nan 0.000 0.487 106 R N 1.739 121.926 120.500 -0.522 0.000 2.566 106 R HA 0.587 4.927 4.340 -0.000 0.000 0.271 106 R C -0.742 175.069 176.300 -0.815 0.000 1.071 106 R CA 0.027 55.553 56.100 -0.957 0.000 0.915 106 R CB 1.761 31.634 30.300 -0.712 0.000 1.228 106 R HN 1.719 nan 8.270 nan 0.000 0.449 107 G N 1.216 109.315 108.800 -1.169 0.000 2.498 107 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.651 107 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.651 107 G C -1.290 173.769 174.900 0.264 0.000 1.284 107 G CA -0.461 44.461 45.100 -0.296 0.000 0.950 107 G HN 0.695 nan 8.290 nan 0.000 0.511 108 S N -0.228 115.604 115.700 0.220 0.000 2.548 108 S HA 0.629 5.099 4.470 -0.000 0.000 0.277 108 S C 0.426 175.091 174.600 0.108 0.000 1.315 108 S CA -0.564 57.748 58.200 0.186 0.000 1.050 108 S CB 1.296 64.533 63.200 0.062 0.000 0.918 108 S HN 0.714 nan 8.310 nan 0.000 0.497 109 L N 2.876 124.140 121.223 0.067 0.000 2.295 109 L HA 0.390 4.730 4.340 -0.000 0.000 0.285 109 L C 0.168 176.980 176.870 -0.097 0.000 1.035 109 L CA -0.363 54.404 54.840 -0.122 0.000 0.806 109 L CB 0.893 42.907 42.059 -0.074 0.000 1.214 109 L HN 0.727 nan 8.230 nan 0.000 0.426 110 N N 3.297 121.852 118.700 -0.243 0.000 2.485 110 N HA 0.339 5.079 4.740 -0.000 0.000 0.243 110 N C -1.228 174.122 175.510 -0.266 0.000 0.987 110 N CA -0.525 52.433 53.050 -0.153 0.000 0.940 110 N CB 0.963 39.332 38.487 -0.196 0.000 1.122 110 N HN 0.298 nan 8.380 nan 0.000 0.509 111 F N 2.666 122.609 119.950 -0.012 0.000 2.413 111 F HA 0.224 4.751 4.527 -0.000 0.000 0.359 111 F C 0.193 175.787 175.800 -0.343 0.000 1.122 111 F CA -0.722 57.177 58.000 -0.170 0.000 1.160 111 F CB 0.517 39.486 39.000 -0.051 0.000 1.146 111 F HN 0.307 nan 8.300 nan 0.000 0.514 112 L N 5.962 126.972 121.223 -0.354 0.000 2.260 112 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 112 L C -1.337 175.244 176.870 -0.482 0.000 1.057 112 L CA -0.269 54.377 54.840 -0.324 0.000 0.811 112 L CB -0.317 41.595 42.059 -0.244 0.000 1.184 112 L HN 0.278 nan 8.230 nan 0.000 0.429 113 F N 4.954 124.899 119.950 -0.008 0.000 2.427 113 F HA 0.555 5.082 4.527 -0.000 0.000 0.346 113 F C -0.039 175.754 175.800 -0.012 0.000 1.120 113 F CA -0.801 57.170 58.000 -0.049 0.000 1.033 113 F CB 1.645 40.466 39.000 -0.298 0.000 1.126 113 F HN 0.093 nan 8.300 nan 0.000 0.462 114 V N 4.398 124.501 119.914 0.316 0.000 2.350 114 V HA 0.204 4.324 4.120 -0.000 0.000 0.285 114 V C -0.513 175.820 176.094 0.398 0.000 1.014 114 V CA -0.890 61.611 62.300 0.335 0.000 0.831 114 V CB 1.036 32.981 31.823 0.204 0.000 1.000 114 V HN 0.558 nan 8.190 nan 0.000 0.433 115 F N 4.917 125.108 119.950 0.403 0.000 2.487 115 F HA 0.265 4.792 4.527 -0.000 0.000 0.364 115 F C 1.568 177.431 175.800 0.105 0.000 1.126 115 F CA 0.304 58.445 58.000 0.235 0.000 1.135 115 F CB 1.090 40.229 39.000 0.232 0.000 1.127 115 F HN 0.646 nan 8.300 nan 0.000 0.559 116 T N 1.988 116.236 114.554 -0.510 0.000 3.105 116 T HA 0.331 4.681 4.350 -0.000 0.000 0.253 116 T C 1.036 175.372 174.700 -0.607 0.000 1.047 116 T CA 0.067 61.912 62.100 -0.425 0.000 0.944 116 T CB -0.554 68.137 68.868 -0.296 0.000 1.016 116 T HN 0.595 nan 8.240 nan 0.000 0.544 117 G N 1.239 109.245 108.800 -1.323 0.000 2.683 117 G HA2 0.495 4.455 3.960 -0.000 0.000 0.260 117 G HA3 0.495 4.455 3.960 -0.000 0.000 0.260 117 G C 0.321 175.120 174.900 -0.169 0.000 1.238 117 G CA -0.420 44.213 45.100 -0.778 0.000 0.934 117 G HN 0.717 nan 8.290 nan 0.000 0.534 118 A N -0.631 122.172 122.820 -0.029 0.000 2.483 118 A HA 0.504 4.824 4.320 -0.000 0.000 0.238 118 A C 1.919 179.602 177.584 0.166 0.000 1.070 118 A CA 0.714 52.782 52.037 0.052 0.000 0.770 118 A CB 0.081 19.088 19.000 0.012 0.000 1.008 118 A HN 1.802 nan 8.150 nan 0.000 0.497 119 A N 2.220 125.108 122.820 0.114 0.000 1.958 119 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 119 A C 1.848 179.493 177.584 0.102 0.000 1.178 119 A CA 2.092 54.199 52.037 0.118 0.000 0.642 119 A CB -0.478 18.568 19.000 0.076 0.000 0.816 119 A HN 0.787 nan 8.150 nan 0.000 0.453 120 M N -0.311 119.343 119.600 0.090 0.000 2.630 120 M HA 0.049 4.529 4.480 -0.000 0.000 0.254 120 M C 0.354 176.723 176.300 0.115 0.000 1.092 120 M CA 0.474 55.825 55.300 0.085 0.000 1.087 120 M CB -0.887 31.759 32.600 0.076 0.000 1.453 120 M HN 0.112 nan 8.290 nan 0.000 0.509 121 V N 1.387 121.391 119.914 0.151 0.000 2.607 121 V HA 0.186 4.306 4.120 -0.000 0.000 0.289 121 V C 0.446 176.546 176.094 0.010 0.000 1.053 121 V CA -0.322 62.085 62.300 0.179 0.000 0.996 121 V CB 1.359 33.372 31.823 0.316 0.000 0.995 121 V HN 0.269 nan 8.190 nan 0.000 0.476 122 K N 1.841 122.227 120.400 -0.024 0.000 2.372 122 K HA 0.908 5.228 4.320 -0.000 0.000 0.251 122 K C -0.162 176.291 176.600 -0.245 0.000 1.055 122 K CA -0.537 55.647 56.287 -0.172 0.000 0.879 122 K CB 2.426 34.852 32.500 -0.122 0.000 1.384 122 K HN 1.016 nan 8.250 nan 0.000 0.465 123 G N 0.610 109.223 108.800 -0.311 0.000 2.347 123 G HA2 0.109 4.069 3.960 -0.000 0.000 0.321 123 G HA3 0.109 4.069 3.960 -0.000 0.000 0.321 123 G C -1.996 172.609 174.900 -0.492 0.000 1.412 123 G CA -1.023 43.846 45.100 -0.385 0.000 0.990 123 G HN 0.345 nan 8.290 nan 0.000 0.637 124 K N -0.270 119.816 120.400 -0.523 0.000 2.427 124 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 124 K C -1.333 174.912 176.600 -0.592 0.000 0.931 124 K CA -0.588 55.420 56.287 -0.466 0.000 0.793 124 K CB 2.138 34.501 32.500 -0.230 0.000 1.211 124 K HN 0.288 nan 8.250 nan 0.000 0.426 125 F N 1.637 121.480 119.950 -0.180 0.000 2.507 125 F HA 0.484 5.011 4.527 -0.000 0.000 0.327 125 F C -0.125 175.693 175.800 0.029 0.000 1.068 125 F CA -1.028 56.947 58.000 -0.041 0.000 0.965 125 F CB 1.222 40.233 39.000 0.018 0.000 1.192 125 F HN 0.231 nan 8.300 nan 0.000 0.476 126 L N 4.014 125.412 121.223 0.291 0.000 2.337 126 L HA 0.557 4.897 4.340 -0.000 0.000 0.269 126 L C -1.213 175.797 176.870 0.234 0.000 1.018 126 L CA -0.345 54.630 54.840 0.224 0.000 0.876 126 L CB 0.177 42.293 42.059 0.096 0.000 1.236 126 L HN 0.486 nan 8.230 nan 0.000 0.436 127 I N 4.645 125.281 120.570 0.110 0.000 2.342 127 I HA 0.563 4.733 4.170 -0.000 0.000 0.291 127 I C 0.343 176.414 176.117 -0.077 0.000 1.010 127 I CA 0.244 61.451 61.300 -0.154 0.000 1.308 127 I CB 1.472 39.141 38.000 -0.552 0.000 1.400 127 I HN 0.610 nan 8.210 nan 0.000 0.488 128 A N 5.767 128.567 122.820 -0.033 0.000 2.435 128 A HA 0.665 4.985 4.320 -0.000 0.000 0.304 128 A C -1.705 176.084 177.584 0.342 0.000 1.064 128 A CA -0.504 51.683 52.037 0.250 0.000 0.727 128 A CB 1.135 20.309 19.000 0.290 0.000 1.284 128 A HN 0.584 nan 8.150 nan 0.000 0.415 129 Y N 1.266 121.821 120.300 0.426 0.000 2.334 129 Y HA 0.588 5.138 4.550 -0.000 0.000 0.336 129 Y C -0.398 175.696 175.900 0.324 0.000 0.960 129 Y CA -0.243 58.091 58.100 0.391 0.000 1.164 129 Y CB 1.686 40.426 38.460 0.466 0.000 1.155 129 Y HN 0.511 nan 8.280 nan 0.000 0.478 130 T N 9.815 124.120 114.554 -0.416 0.000 2.788 130 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 130 T C -2.730 171.680 174.700 -0.483 0.000 1.009 130 T CA -1.520 60.394 62.100 -0.310 0.000 0.949 130 T CB 0.944 69.881 68.868 0.114 0.000 0.946 130 T HN 0.429 nan 8.240 nan 0.000 0.453 131 P HA 0.210 nan 4.420 nan 0.000 0.269 131 P C -2.355 174.958 177.300 0.023 0.000 1.215 131 P CA -1.310 61.668 63.100 -0.203 0.000 0.780 131 P CB -0.340 31.342 31.700 -0.030 0.000 0.898 132 P HA 0.145 nan 4.420 nan 0.000 0.282 132 P C 0.982 178.350 177.300 0.114 0.000 1.286 132 P CA 0.452 63.609 63.100 0.095 0.000 0.777 132 P CB -0.012 31.683 31.700 -0.009 0.000 1.184 133 G N -1.193 107.682 108.800 0.125 0.000 2.397 133 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.211 133 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.211 133 G C 0.767 175.715 174.900 0.080 0.000 1.077 133 G CA 0.376 45.525 45.100 0.082 0.000 0.649 133 G HN 0.802 nan 8.290 nan 0.000 0.511 134 A N 0.763 123.639 122.820 0.093 0.000 2.503 134 A HA 0.720 5.040 4.320 -0.000 0.000 0.263 134 A C 1.657 179.261 177.584 0.035 0.000 1.258 134 A CA 1.363 53.432 52.037 0.053 0.000 0.936 134 A CB -0.336 18.681 19.000 0.028 0.000 1.070 134 A HN 2.555 nan 8.150 nan 0.000 0.522 135 G N 0.278 109.138 108.800 0.101 0.000 2.787 135 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.685 135 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.685 135 G C -0.215 174.505 174.900 -0.300 0.000 1.437 135 G CA -0.127 44.986 45.100 0.022 0.000 0.872 135 G HN 0.912 nan 8.290 nan 0.000 0.566 136 K N 1.529 121.449 120.400 -0.801 0.000 2.401 136 K HA 0.422 4.741 4.320 -0.000 0.000 0.278 136 K C -1.635 174.577 176.600 -0.647 0.000 1.018 136 K CA -0.761 54.596 56.287 -1.551 0.000 0.981 136 K CB 0.405 31.744 32.500 -1.935 0.000 0.933 136 K HN 0.365 nan 8.250 nan 0.000 0.477 137 P HA -0.036 nan 4.420 nan 0.000 0.265 137 P C -0.150 177.106 177.300 -0.074 0.000 1.193 137 P CA -0.058 62.939 63.100 -0.172 0.000 0.765 137 P CB 0.880 32.561 31.700 -0.032 0.000 0.823 138 T N -2.219 112.305 114.554 -0.051 0.000 3.044 138 T HA 0.231 4.581 4.350 -0.000 0.000 0.260 138 T C 0.343 175.106 174.700 0.104 0.000 1.019 138 T CA 0.124 62.238 62.100 0.024 0.000 0.921 138 T CB -0.424 68.421 68.868 -0.038 0.000 1.053 138 T HN 0.599 nan 8.240 nan 0.000 0.533 139 T N -1.563 112.974 114.554 -0.029 0.000 2.982 139 T HA 0.458 4.808 4.350 -0.000 0.000 0.321 139 T C 0.581 174.711 174.700 -0.951 0.000 1.229 139 T CA -0.918 60.998 62.100 -0.307 0.000 1.044 139 T CB 2.237 70.976 68.868 -0.215 0.000 1.184 139 T HN -0.015 nan 8.240 nan 0.000 0.477 140 R N 0.991 120.611 120.500 -1.466 0.000 2.134 140 R HA -0.218 4.122 4.340 -0.000 0.000 0.248 140 R C 1.195 176.984 176.300 -0.852 0.000 1.143 140 R CA 2.624 57.759 56.100 -1.608 0.000 0.957 140 R CB -0.545 29.200 30.300 -0.925 0.000 0.867 140 R HN 0.770 nan 8.270 nan 0.000 0.441 141 D N 0.028 120.093 120.400 -0.558 0.000 2.116 141 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 141 D C 2.038 178.147 176.300 -0.319 0.000 0.998 141 D CA 1.431 55.212 54.000 -0.364 0.000 0.836 141 D CB -0.247 40.405 40.800 -0.247 0.000 0.951 141 D HN 0.444 nan 8.370 nan 0.000 0.449 142 Q N 0.036 119.648 119.800 -0.314 0.000 2.016 142 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 142 Q C 2.303 178.175 176.000 -0.214 0.000 0.978 142 Q CA 1.341 57.013 55.803 -0.218 0.000 0.833 142 Q CB -0.185 28.448 28.738 -0.176 0.000 0.895 142 Q HN 0.236 nan 8.270 nan 0.000 0.427 143 A N 1.646 124.280 122.820 -0.311 0.000 1.903 143 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 143 A C 2.057 179.507 177.584 -0.222 0.000 1.191 143 A CA 1.882 53.789 52.037 -0.216 0.000 0.638 143 A CB -0.877 17.930 19.000 -0.321 0.000 0.823 143 A HN 0.537 nan 8.150 nan 0.000 0.451 144 M N -0.871 118.469 119.600 -0.433 0.000 2.337 144 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 144 M C 1.407 177.588 176.300 -0.199 0.000 1.067 144 M CA 1.859 56.807 55.300 -0.586 0.000 1.074 144 M CB -0.481 31.757 32.600 -0.604 0.000 1.395 144 M HN 0.425 nan 8.290 nan 0.000 0.431 145 Q N 0.297 120.037 119.800 -0.100 0.000 2.311 145 Q HA 0.184 4.524 4.340 -0.000 0.000 0.203 145 Q C 1.190 177.250 176.000 0.099 0.000 0.954 145 Q CA 0.959 56.772 55.803 0.017 0.000 0.885 145 Q CB -0.281 28.445 28.738 -0.020 0.000 0.963 145 Q HN 0.653 nan 8.270 nan 0.000 0.471 146 A N 0.614 123.501 122.820 0.110 0.000 2.529 146 A HA 0.349 4.669 4.320 -0.000 0.000 0.269 146 A C 0.124 177.885 177.584 0.296 0.000 1.509 146 A CA -0.347 51.788 52.037 0.163 0.000 0.857 146 A CB -0.133 18.937 19.000 0.116 0.000 1.531 146 A HN 0.085 nan 8.150 nan 0.000 0.541 147 T N 0.968 115.707 114.554 0.308 0.000 2.769 147 T HA 0.461 4.811 4.350 -0.000 0.000 0.293 147 T C -0.718 174.299 174.700 0.528 0.000 0.931 147 T CA 0.995 63.319 62.100 0.373 0.000 1.139 147 T CB -0.858 68.261 68.868 0.419 0.000 0.881 147 T HN 0.574 nan 8.240 nan 0.000 0.532 148 Y N 0.928 121.411 120.300 0.305 0.000 2.625 148 Y HA 0.768 5.318 4.550 0.000 0.000 0.338 148 Y C -1.290 174.821 175.900 0.353 0.000 1.123 148 Y CA -1.822 56.492 58.100 0.356 0.000 1.046 148 Y CB 1.016 39.600 38.460 0.206 0.000 1.299 148 Y HN 0.637 nan 8.280 nan 0.000 0.464 149 A N 3.007 126.119 122.820 0.487 0.000 2.455 149 A HA 0.710 5.030 4.320 -0.000 0.000 0.300 149 A C -1.630 176.158 177.584 0.340 0.000 1.040 149 A CA -0.783 51.460 52.037 0.344 0.000 0.697 149 A CB 0.963 20.291 19.000 0.546 0.000 1.265 149 A HN 0.787 nan 8.150 nan 0.000 0.407 150 I N 2.008 122.745 120.570 0.278 0.000 2.371 150 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 150 I C -0.634 175.562 176.117 0.131 0.000 1.028 150 I CA 0.048 61.479 61.300 0.218 0.000 1.345 150 I CB 0.856 38.980 38.000 0.207 0.000 1.407 150 I HN 0.751 nan 8.210 nan 0.000 0.501 151 W N 8.346 129.535 121.300 -0.184 0.000 2.291 151 W HA 0.326 4.986 4.660 -0.000 0.000 0.312 151 W C -0.647 175.855 176.519 -0.027 0.000 1.061 151 W CA -1.189 55.965 57.345 -0.319 0.000 1.296 151 W CB 0.683 29.795 29.460 -0.580 0.000 1.223 151 W HN 0.356 nan 8.180 nan 0.000 0.421 152 D N 5.315 125.804 120.400 0.149 0.000 2.274 152 D HA 0.254 4.894 4.640 -0.000 0.000 0.239 152 D C 0.017 176.195 176.300 -0.204 0.000 1.104 152 D CA -0.174 53.772 54.000 -0.089 0.000 0.840 152 D CB 0.972 41.791 40.800 0.031 0.000 1.100 152 D HN 0.346 nan 8.370 nan 0.000 0.477 153 L N 3.056 124.019 121.223 -0.433 0.000 2.467 153 L HA 0.564 4.904 4.340 -0.000 0.000 0.270 153 L C 1.309 178.082 176.870 -0.161 0.000 1.205 153 L CA 0.117 54.711 54.840 -0.411 0.000 0.828 153 L CB 0.635 42.308 42.059 -0.643 0.000 1.101 153 L HN 0.641 nan 8.230 nan 0.000 0.479 154 G N 0.504 109.255 108.800 -0.082 0.000 2.336 154 G HA2 0.140 4.100 3.960 -0.000 0.000 0.286 154 G HA3 0.140 4.100 3.960 -0.000 0.000 0.286 154 G C -0.265 174.672 174.900 0.062 0.000 1.269 154 G CA -0.265 44.835 45.100 -0.000 0.000 0.873 154 G HN 0.461 nan 8.290 nan 0.000 0.494 155 L N 0.837 122.101 121.223 0.069 0.000 1.991 155 L HA -0.009 4.331 4.340 -0.000 0.000 0.221 155 L C 1.104 178.046 176.870 0.121 0.000 1.079 155 L CA 1.935 56.827 54.840 0.086 0.000 0.778 155 L CB -0.849 41.254 42.059 0.073 0.000 0.893 155 L HN 0.528 nan 8.230 nan 0.000 0.437 156 N N 0.223 119.006 118.700 0.139 0.000 2.438 156 N HA -0.027 4.713 4.740 -0.000 0.000 0.267 156 N C 1.392 177.060 175.510 0.263 0.000 1.222 156 N CA 0.705 53.863 53.050 0.179 0.000 0.930 156 N CB 1.074 39.671 38.487 0.185 0.000 1.083 156 N HN 0.496 nan 8.380 nan 0.000 0.476 157 S N 1.449 117.299 115.700 0.250 0.000 2.399 157 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 157 S C 0.847 175.735 174.600 0.480 0.000 1.022 157 S CA 0.549 58.953 58.200 0.340 0.000 0.983 157 S CB 0.189 63.546 63.200 0.260 0.000 0.803 157 S HN 0.443 nan 8.310 nan 0.000 0.480 158 S N -0.287 115.633 115.700 0.367 0.000 2.726 158 S HA 0.771 5.241 4.470 -0.000 0.000 0.308 158 S C -1.233 173.489 174.600 0.203 0.000 1.115 158 S CA -0.737 57.648 58.200 0.308 0.000 0.965 158 S CB 1.231 64.520 63.200 0.148 0.000 1.145 158 S HN 0.386 nan 8.310 nan 0.000 0.532 159 F N 0.842 120.652 119.950 -0.234 0.000 2.607 159 F HA 0.446 4.973 4.527 0.000 0.000 0.322 159 F C -1.377 174.351 175.800 -0.120 0.000 1.176 159 F CA -0.625 57.161 58.000 -0.356 0.000 0.977 159 F CB 1.151 39.487 39.000 -1.107 0.000 1.242 159 F HN 0.305 nan 8.300 nan 0.000 0.465 160 V N 7.119 126.727 119.914 -0.511 0.000 2.334 160 V HA 0.173 4.293 4.120 -0.000 0.000 0.267 160 V C -0.467 175.587 176.094 -0.067 0.000 1.040 160 V CA -0.376 61.796 62.300 -0.214 0.000 0.866 160 V CB 0.517 32.197 31.823 -0.237 0.000 1.019 160 V HN 0.562 nan 8.190 nan 0.000 0.468 161 F N 4.126 124.216 119.950 0.234 0.000 2.405 161 F HA 0.467 4.994 4.527 0.000 0.000 0.355 161 F C 0.718 176.693 175.800 0.291 0.000 1.121 161 F CA -0.052 58.188 58.000 0.401 0.000 1.112 161 F CB 1.212 40.591 39.000 0.632 0.000 1.126 161 F HN 0.398 nan 8.300 nan 0.000 0.481 162 T N 6.582 120.788 114.554 -0.579 0.000 2.738 162 T HA 0.470 4.820 4.350 -0.000 0.000 0.298 162 T C 0.019 174.404 174.700 -0.526 0.000 0.962 162 T CA -0.393 61.468 62.100 -0.398 0.000 0.972 162 T CB 0.593 69.303 68.868 -0.264 0.000 0.928 162 T HN 0.736 nan 8.240 nan 0.000 0.474 163 A N 6.985 129.779 122.820 -0.043 0.000 2.457 163 A HA 0.460 4.780 4.320 -0.000 0.000 0.298 163 A C -2.138 175.320 177.584 -0.210 0.000 1.288 163 A CA -1.399 50.605 52.037 -0.055 0.000 0.956 163 A CB -0.399 18.689 19.000 0.146 0.000 1.135 163 A HN 0.433 nan 8.150 nan 0.000 0.535 164 P HA -0.058 nan 4.420 nan 0.000 0.265 164 P C -0.327 176.945 177.300 -0.048 0.000 1.193 164 P CA 0.137 63.175 63.100 -0.103 0.000 0.765 164 P CB 0.189 31.869 31.700 -0.033 0.000 0.823 165 F N 4.459 124.377 119.950 -0.053 0.000 2.651 165 F HA 0.247 4.774 4.527 -0.000 0.000 0.347 165 F C 0.064 175.870 175.800 0.010 0.000 1.284 165 F CA -0.211 57.786 58.000 -0.005 0.000 1.175 165 F CB -0.752 38.257 39.000 0.015 0.000 1.542 165 F HN 0.133 nan 8.300 nan 0.000 0.661 166 I N 4.191 124.592 120.570 -0.281 0.000 2.306 166 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 166 I C -0.056 175.830 176.117 -0.386 0.000 1.036 166 I CA -0.211 60.959 61.300 -0.217 0.000 1.221 166 I CB 0.733 38.754 38.000 0.035 0.000 1.385 166 I HN 0.426 nan 8.210 nan 0.000 0.472 167 S N 6.709 122.132 115.700 -0.462 0.000 2.537 167 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 167 S C -1.967 172.499 174.600 -0.223 0.000 1.142 167 S CA -1.029 56.926 58.200 -0.409 0.000 0.870 167 S CB 1.672 64.424 63.200 -0.748 0.000 1.112 167 S HN 0.362 nan 8.310 nan 0.000 0.466 168 P HA 0.051 nan 4.420 nan 0.000 0.215 168 P C 0.557 177.767 177.300 -0.150 0.000 1.153 168 P CA 1.226 64.254 63.100 -0.120 0.000 0.853 168 P CB -0.544 31.109 31.700 -0.079 0.000 0.788 169 T N -3.797 110.683 114.554 -0.123 0.000 2.902 169 T HA 0.279 4.629 4.350 -0.000 0.000 0.283 169 T C 0.720 175.385 174.700 -0.058 0.000 1.009 169 T CA -0.535 61.503 62.100 -0.103 0.000 1.051 169 T CB 0.896 69.763 68.868 -0.002 0.000 0.999 169 T HN 0.077 nan 8.240 nan 0.000 0.474 170 H N 0.521 119.562 119.070 -0.049 0.000 2.457 170 H HA 0.038 4.594 4.556 -0.000 0.000 0.297 170 H C -0.299 174.711 175.328 -0.530 0.000 1.092 170 H CA 1.460 57.347 56.048 -0.269 0.000 1.309 170 H CB 0.014 29.522 29.762 -0.422 0.000 1.382 170 H HN 0.538 nan 8.280 nan 0.000 0.535 171 Y N -1.275 119.111 120.300 0.144 0.000 2.605 171 Y HA 0.502 5.052 4.550 -0.000 0.000 0.343 171 Y C -0.161 175.732 175.900 -0.012 0.000 1.036 171 Y CA -1.256 56.849 58.100 0.008 0.000 1.065 171 Y CB 1.572 40.008 38.460 -0.040 0.000 1.288 171 Y HN -0.208 nan 8.280 nan 0.000 0.481 172 R N 0.994 121.520 120.500 0.043 0.000 2.628 172 R HA 0.331 4.671 4.340 -0.000 0.000 0.288 172 R C -1.182 175.194 176.300 0.128 0.000 0.980 172 R CA -1.203 54.894 56.100 -0.005 0.000 0.891 172 R CB 2.160 32.368 30.300 -0.153 0.000 1.188 172 R HN 0.612 nan 8.270 nan 0.000 0.450 173 Q N 1.360 121.261 119.800 0.168 0.000 2.330 173 Q HA -0.007 4.333 4.340 -0.000 0.000 0.279 173 Q C 1.073 177.264 176.000 0.318 0.000 1.024 173 Q CA 0.596 56.518 55.803 0.200 0.000 0.900 173 Q CB 0.849 29.670 28.738 0.138 0.000 1.221 173 Q HN 0.771 nan 8.270 nan 0.000 0.396 174 T N -2.109 112.622 114.554 0.295 0.000 3.085 174 T HA 0.045 4.395 4.350 -0.000 0.000 0.263 174 T C 0.438 175.250 174.700 0.187 0.000 1.127 174 T CA 0.161 62.428 62.100 0.278 0.000 1.103 174 T CB 0.284 69.291 68.868 0.232 0.000 0.921 174 T HN 0.302 nan 8.240 nan 0.000 0.510 175 S N 0.317 116.121 115.700 0.173 0.000 2.521 175 S HA 0.414 4.884 4.470 -0.000 0.000 0.295 175 S C -1.276 173.426 174.600 0.169 0.000 1.098 175 S CA -0.872 57.420 58.200 0.153 0.000 0.999 175 S CB 1.106 64.373 63.200 0.111 0.000 1.034 175 S HN 0.267 nan 8.310 nan 0.000 0.483 176 Y N 2.988 123.325 120.300 0.061 0.000 2.604 176 Y HA 0.085 4.635 4.550 -0.000 0.000 0.341 176 Y C 1.418 177.347 175.900 0.048 0.000 1.249 176 Y CA 0.052 58.184 58.100 0.054 0.000 1.926 176 Y CB -1.065 37.423 38.460 0.046 0.000 1.941 176 Y HN 0.768 nan 8.280 nan 0.000 0.426 177 T N -0.793 113.676 114.554 -0.141 0.000 2.985 177 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 177 T C 1.718 176.292 174.700 -0.210 0.000 1.076 177 T CA 1.443 63.471 62.100 -0.121 0.000 1.135 177 T CB 0.117 68.953 68.868 -0.054 0.000 0.890 177 T HN 0.530 nan 8.240 nan 0.000 0.480 178 S N -0.518 114.955 115.700 -0.378 0.000 3.265 178 S HA 0.707 5.177 4.470 -0.000 0.000 0.259 178 S C 0.085 174.421 174.600 -0.440 0.000 1.089 178 S CA 0.576 58.587 58.200 -0.317 0.000 0.811 178 S CB 0.433 63.535 63.200 -0.164 0.000 0.858 178 S HN 0.589 nan 8.310 nan 0.000 0.452 183 S N 0.133 115.986 115.700 0.255 0.000 2.351 183 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 183 S C 1.215 175.947 174.600 0.219 0.000 1.035 183 S CA 2.012 60.475 58.200 0.440 0.000 1.031 183 S CB -0.451 62.922 63.200 0.289 0.000 0.928 183 S HN 1.973 nan 8.310 nan 0.000 0.433 184 V N -0.799 119.158 119.914 0.072 0.000 3.155 184 V HA 0.619 4.739 4.120 -0.000 0.000 0.313 184 V C -1.337 174.701 176.094 -0.093 0.000 1.162 184 V CA -1.009 61.266 62.300 -0.040 0.000 1.048 184 V CB 1.774 33.453 31.823 -0.241 0.000 1.092 184 V HN 0.023 nan 8.190 nan 0.000 0.447 185 D N 1.315 121.658 120.400 -0.095 0.000 2.894 185 D HA 0.510 5.150 4.640 -0.000 0.000 0.273 185 D C 0.700 176.934 176.300 -0.110 0.000 1.328 185 D CA 1.077 55.047 54.000 -0.051 0.000 0.845 185 D CB 0.316 41.184 40.800 0.114 0.000 1.072 185 D HN 1.464 nan 8.370 nan 0.000 0.484 186 G N 0.541 109.010 108.800 -0.552 0.000 2.756 186 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.678 186 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.678 186 G C -0.932 173.539 174.900 -0.715 0.000 1.349 186 G CA -0.985 43.595 45.100 -0.867 0.000 0.847 186 G HN 0.149 nan 8.290 nan 0.000 0.548 187 W N -0.801 120.527 121.300 0.045 0.000 2.761 187 W HA 0.562 5.222 4.660 -0.000 0.000 0.340 187 W C -0.316 176.300 176.519 0.161 0.000 1.072 187 W CA -0.936 56.474 57.345 0.108 0.000 1.215 187 W CB 2.262 31.734 29.460 0.019 0.000 1.420 187 W HN 0.445 nan 8.180 nan 0.000 0.519 188 V N 2.580 122.714 119.914 0.367 0.000 2.333 188 V HA 0.249 4.369 4.120 -0.000 0.000 0.274 188 V C 0.309 176.407 176.094 0.007 0.000 1.028 188 V CA -0.226 62.174 62.300 0.165 0.000 0.851 188 V CB 0.992 32.706 31.823 -0.182 0.000 1.000 188 V HN 0.530 nan 8.190 nan 0.000 0.456 189 T N 2.491 117.052 114.554 0.011 0.000 2.797 189 T HA 0.724 5.074 4.350 -0.000 0.000 0.279 189 T C -0.678 173.851 174.700 -0.285 0.000 0.991 189 T CA -0.717 61.275 62.100 -0.181 0.000 0.979 189 T CB 1.665 70.479 68.868 -0.090 0.000 0.943 189 T HN 0.192 nan 8.240 nan 0.000 0.444 190 V N 3.819 123.405 119.914 -0.546 0.000 2.370 190 V HA 0.540 4.660 4.120 -0.000 0.000 0.283 190 V C -0.944 174.815 176.094 -0.558 0.000 1.023 190 V CA -0.826 61.202 62.300 -0.454 0.000 0.857 190 V CB 0.281 31.813 31.823 -0.484 0.000 0.985 190 V HN 0.933 nan 8.190 nan 0.000 0.443 191 W N 1.801 123.066 121.300 -0.058 0.000 2.781 191 W HA 0.578 5.238 4.660 -0.000 0.000 0.345 191 W C -0.069 176.515 176.519 0.107 0.000 1.085 191 W CA -0.845 56.497 57.345 -0.005 0.000 1.198 191 W CB 0.950 30.372 29.460 -0.064 0.000 1.423 191 W HN 0.313 nan 8.180 nan 0.000 0.532 192 Q N 2.437 122.409 119.800 0.287 0.000 2.293 192 Q HA 0.076 4.416 4.340 -0.000 0.000 0.263 192 Q C 0.607 176.595 176.000 -0.019 0.000 1.002 192 Q CA -0.188 55.635 55.803 0.034 0.000 0.910 192 Q CB 1.615 30.327 28.738 -0.042 0.000 1.185 192 Q HN 0.582 nan 8.270 nan 0.000 0.401 193 L N 3.579 124.735 121.223 -0.112 0.000 2.084 193 L HA -0.008 4.332 4.340 -0.000 0.000 0.202 193 L C 0.784 177.573 176.870 -0.135 0.000 1.074 193 L CA 1.640 56.419 54.840 -0.102 0.000 0.757 193 L CB -0.003 42.004 42.059 -0.087 0.000 0.918 193 L HN 0.752 nan 8.230 nan 0.000 0.444 194 T N -2.222 112.211 114.554 -0.201 0.000 2.908 194 T HA 0.614 4.964 4.350 -0.000 0.000 0.290 194 T C -2.807 171.748 174.700 -0.242 0.000 1.034 194 T CA -2.254 59.732 62.100 -0.191 0.000 1.010 194 T CB 1.446 70.205 68.868 -0.182 0.000 1.068 194 T HN -0.111 nan 8.240 nan 0.000 0.481 195 P HA 0.185 nan 4.420 nan 0.000 0.269 195 P C -0.095 177.093 177.300 -0.186 0.000 1.209 195 P CA -0.523 62.478 63.100 -0.165 0.000 0.776 195 P CB 0.351 31.975 31.700 -0.126 0.000 0.876 196 L N 2.378 123.526 121.223 -0.124 0.000 2.562 196 L HA 0.089 4.429 4.340 -0.000 0.000 0.271 196 L C 1.081 177.915 176.870 -0.059 0.000 1.167 196 L CA 0.437 55.253 54.840 -0.040 0.000 0.917 196 L CB -0.653 41.505 42.059 0.165 0.000 1.187 196 L HN 0.468 nan 8.230 nan 0.000 0.482 197 T N 0.568 115.050 114.554 -0.119 0.000 2.895 197 T HA 0.742 5.092 4.350 -0.000 0.000 0.283 197 T C -0.592 174.004 174.700 -0.174 0.000 1.014 197 T CA -0.638 61.271 62.100 -0.318 0.000 1.037 197 T CB 1.915 70.644 68.868 -0.232 0.000 1.006 197 T HN 0.500 nan 8.240 nan 0.000 0.468 198 Y N -1.310 118.976 120.300 -0.023 0.000 2.818 198 Y HA 0.767 5.317 4.550 -0.000 0.000 0.341 198 Y C -3.204 172.692 175.900 -0.008 0.000 1.283 198 Y CA -2.454 55.641 58.100 -0.009 0.000 1.075 198 Y CB -0.654 37.812 38.460 0.010 0.000 1.370 198 Y HN 0.577 nan 8.280 nan 0.000 0.448 199 P HA 0.458 nan 4.420 nan 0.000 0.283 199 P C -0.847 176.576 177.300 0.205 0.000 1.278 199 P CA -0.791 62.413 63.100 0.173 0.000 0.834 199 P CB 1.394 33.157 31.700 0.103 0.000 1.150 200 S N -0.957 114.816 115.700 0.121 0.000 2.569 200 S HA 0.339 4.809 4.470 -0.000 0.000 0.274 200 S C 1.206 175.842 174.600 0.061 0.000 1.353 200 S CA 0.362 58.619 58.200 0.095 0.000 1.023 200 S CB -0.440 62.793 63.200 0.055 0.000 0.876 200 S HN 1.104 nan 8.310 nan 0.000 0.540 201 G N 0.694 109.516 108.800 0.035 0.000 2.159 201 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.256 201 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.256 201 G C 0.058 174.945 174.900 -0.021 0.000 0.977 201 G CA 0.201 45.305 45.100 0.006 0.000 0.652 201 G HN 1.125 nan 8.290 nan 0.000 0.531 202 T N 2.366 116.895 114.554 -0.042 0.000 2.792 202 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 202 T C -2.400 172.149 174.700 -0.252 0.000 0.990 202 T CA -1.016 61.009 62.100 -0.126 0.000 0.960 202 T CB 2.313 71.096 68.868 -0.142 0.000 0.939 202 T HN 0.109 nan 8.240 nan 0.000 0.439 203 P HA -0.010 nan 4.420 nan 0.000 0.253 203 P C 1.325 178.399 177.300 -0.376 0.000 1.170 203 P CA -0.037 62.927 63.100 -0.226 0.000 0.806 203 P CB 0.033 31.631 31.700 -0.171 0.000 0.775 204 V N 0.989 120.687 119.914 -0.360 0.000 2.867 204 V HA -0.133 3.987 4.120 -0.000 0.000 0.260 204 V C 0.483 176.471 176.094 -0.176 0.000 1.099 204 V CA 1.036 63.081 62.300 -0.425 0.000 1.122 204 V CB -1.184 30.576 31.823 -0.104 0.000 0.708 204 V HN 0.343 nan 8.190 nan 0.000 0.490 205 N N 1.162 119.782 118.700 -0.133 0.000 2.558 205 N HA 0.451 5.191 4.740 -0.000 0.000 0.242 205 N C -0.771 174.679 175.510 -0.099 0.000 0.979 205 N CA -0.088 52.927 53.050 -0.059 0.000 0.931 205 N CB 1.391 39.855 38.487 -0.037 0.000 1.122 205 N HN 0.284 nan 8.380 nan 0.000 0.508 206 S N 1.082 116.746 115.700 -0.059 0.000 2.537 206 S HA 0.223 4.693 4.470 -0.000 0.000 0.275 206 S C -0.392 174.065 174.600 -0.237 0.000 1.272 206 S CA -0.662 57.426 58.200 -0.185 0.000 1.050 206 S CB 0.858 63.962 63.200 -0.161 0.000 0.961 206 S HN 0.389 nan 8.310 nan 0.000 0.496 207 D N 1.766 121.918 120.400 -0.414 0.000 2.232 207 D HA 0.399 5.039 4.640 -0.000 0.000 0.242 207 D C -0.609 175.400 176.300 -0.486 0.000 1.093 207 D CA -0.257 53.466 54.000 -0.462 0.000 0.845 207 D CB 1.034 41.354 40.800 -0.799 0.000 1.124 207 D HN 0.206 nan 8.370 nan 0.000 0.467 208 I N 2.878 123.181 120.570 -0.445 0.000 2.330 208 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 208 I C 0.211 176.299 176.117 -0.048 0.000 1.025 208 I CA -0.422 60.678 61.300 -0.333 0.000 1.197 208 I CB 0.894 38.483 38.000 -0.685 0.000 1.358 208 I HN 0.123 nan 8.210 nan 0.000 0.467 209 L N 5.905 127.187 121.223 0.099 0.000 2.540 209 L HA 0.157 4.497 4.340 -0.000 0.000 0.276 209 L C 0.478 177.538 176.870 0.316 0.000 1.212 209 L CA 0.063 55.070 54.840 0.278 0.000 0.893 209 L CB -0.139 42.095 42.059 0.292 0.000 1.138 209 L HN 0.648 nan 8.230 nan 0.000 0.491 210 T N 1.894 116.666 114.554 0.364 0.000 2.842 210 T HA 0.678 5.028 4.350 -0.000 0.000 0.308 210 T C -0.533 174.200 174.700 0.055 0.000 1.041 210 T CA -0.787 61.447 62.100 0.223 0.000 0.964 210 T CB 0.702 69.812 68.868 0.403 0.000 0.972 210 T HN 0.225 nan 8.240 nan 0.000 0.460 211 L N 3.034 124.160 121.223 -0.162 0.000 2.330 211 L HA 0.882 5.222 4.340 -0.000 0.000 0.271 211 L C -0.162 176.447 176.870 -0.434 0.000 1.013 211 L CA -1.157 53.501 54.840 -0.304 0.000 0.816 211 L CB 1.985 43.797 42.059 -0.412 0.000 1.287 211 L HN 0.531 nan 8.230 nan 0.000 0.435 212 V N 0.632 120.266 119.914 -0.467 0.000 2.962 212 V HA 0.939 5.059 4.120 -0.000 0.000 0.313 212 V C -0.882 174.894 176.094 -0.529 0.000 1.099 212 V CA 0.061 61.979 62.300 -0.638 0.000 0.971 212 V CB 2.369 33.730 31.823 -0.771 0.000 1.028 212 V HN 0.973 nan 8.190 nan 0.000 0.430 213 S N 4.264 119.621 115.700 -0.572 0.000 2.567 213 S HA 0.810 5.280 4.470 -0.000 0.000 0.270 213 S C -0.587 173.688 174.600 -0.542 0.000 1.152 213 S CA -0.165 57.747 58.200 -0.479 0.000 0.835 213 S CB 1.352 64.328 63.200 -0.373 0.000 1.115 213 S HN 2.052 nan 8.310 nan 0.000 0.459 214 A N 1.471 123.931 122.820 -0.601 0.000 2.488 214 A HA 0.634 4.954 4.320 -0.000 0.000 0.249 214 A C 1.009 178.347 177.584 -0.411 0.000 1.083 214 A CA 0.207 51.753 52.037 -0.817 0.000 0.768 214 A CB -0.747 17.572 19.000 -1.135 0.000 1.017 214 A HN 1.564 nan 8.150 nan 0.000 0.496 215 G N 1.072 109.693 108.800 -0.298 0.000 2.611 215 G HA2 0.273 4.233 3.960 -0.000 0.000 0.273 215 G HA3 0.273 4.233 3.960 -0.000 0.000 0.273 215 G C 0.556 175.430 174.900 -0.044 0.000 1.305 215 G CA 0.438 45.460 45.100 -0.131 0.000 1.010 215 G HN 0.731 nan 8.290 nan 0.000 0.509 216 D N -0.756 119.621 120.400 -0.039 0.000 2.092 216 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 216 D C 1.957 178.265 176.300 0.013 0.000 0.994 216 D CA 1.388 55.377 54.000 -0.019 0.000 0.828 216 D CB -0.030 40.750 40.800 -0.034 0.000 0.963 216 D HN 0.387 nan 8.370 nan 0.000 0.450 217 D N -0.825 119.585 120.400 0.018 0.000 2.182 217 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 217 D C 0.531 176.834 176.300 0.006 0.000 0.986 217 D CA 0.241 54.240 54.000 -0.002 0.000 0.847 217 D CB -0.242 40.555 40.800 -0.005 0.000 0.942 217 D HN 0.216 nan 8.370 nan 0.000 0.467 218 F N 2.021 121.910 119.950 -0.101 0.000 2.623 218 F HA -0.049 4.478 4.527 -0.000 0.000 0.383 218 F C 0.824 176.569 175.800 -0.093 0.000 1.077 218 F CA 0.421 58.364 58.000 -0.095 0.000 1.268 218 F CB 0.492 39.446 39.000 -0.077 0.000 1.053 218 F HN -0.226 nan 8.300 nan 0.000 0.571 219 T N 4.830 118.906 114.554 -0.796 0.000 2.883 219 T HA 0.741 5.091 4.350 -0.000 0.000 0.301 219 T C -0.978 173.267 174.700 -0.759 0.000 1.158 219 T CA -1.088 60.642 62.100 -0.616 0.000 1.007 219 T CB 1.631 70.317 68.868 -0.303 0.000 1.186 219 T HN 0.582 nan 8.240 nan 0.000 0.499 220 L N 1.326 122.241 121.223 -0.512 0.000 2.354 220 L HA 0.862 5.202 4.340 -0.000 0.000 0.264 220 L C 0.015 176.668 176.870 -0.361 0.000 1.008 220 L CA -1.160 53.408 54.840 -0.452 0.000 0.819 220 L CB 2.248 43.894 42.059 -0.688 0.000 1.339 220 L HN 0.967 nan 8.230 nan 0.000 0.420 221 R N 2.157 122.561 120.500 -0.160 0.000 2.766 221 R HA 0.689 5.029 4.340 -0.000 0.000 0.270 221 R C -1.260 175.174 176.300 0.223 0.000 1.035 221 R CA -1.022 55.084 56.100 0.010 0.000 0.911 221 R CB 1.499 31.700 30.300 -0.165 0.000 1.243 221 R HN 0.545 nan 8.270 nan 0.000 0.460 222 M N 0.490 120.181 119.600 0.152 0.000 3.844 222 M HA -0.101 4.379 4.480 -0.000 0.000 0.160 222 M C -2.344 173.998 176.300 0.071 0.000 1.495 222 M CA 0.015 55.367 55.300 0.087 0.000 1.034 222 M CB -0.808 31.802 32.600 0.017 0.000 1.329 222 M HN 0.484 nan 8.290 nan 0.000 0.375 223 P HA 0.321 nan 4.420 nan 0.000 0.266 223 P C -0.513 176.642 177.300 -0.242 0.000 1.215 223 P CA 0.443 63.317 63.100 -0.377 0.000 0.763 223 P CB 0.220 31.743 31.700 -0.295 0.000 0.806 224 I N -1.179 119.222 120.570 -0.282 0.000 3.466 224 I HA 0.624 4.794 4.170 -0.000 0.000 0.311 224 I C -0.748 175.302 176.117 -0.112 0.000 1.155 224 I CA -1.262 59.956 61.300 -0.137 0.000 0.959 224 I CB 2.030 39.991 38.000 -0.065 0.000 1.332 224 I HN -0.071 nan 8.210 nan 0.000 0.483 225 S N 2.152 117.822 115.700 -0.051 0.000 2.437 225 S HA 0.621 5.091 4.470 -0.000 0.000 0.305 225 S C -2.354 172.266 174.600 0.033 0.000 1.109 225 S CA -0.928 57.264 58.200 -0.013 0.000 1.099 225 S CB 0.882 64.077 63.200 -0.007 0.000 1.004 225 S HN 0.481 nan 8.310 nan 0.000 0.475 226 P HA 0.205 nan 4.420 nan 0.000 0.274 226 P C -0.556 176.827 177.300 0.139 0.000 1.237 226 P CA -0.454 62.722 63.100 0.128 0.000 0.793 226 P CB 0.083 31.918 31.700 0.225 0.000 0.977 227 T N 2.760 117.394 114.554 0.134 0.000 2.831 227 T HA 0.012 4.362 4.350 -0.000 0.000 0.291 227 T C 0.520 175.346 174.700 0.210 0.000 0.981 227 T CA 0.040 62.220 62.100 0.133 0.000 1.174 227 T CB -0.305 68.633 68.868 0.117 0.000 0.929 227 T HN 0.230 nan 8.240 nan 0.000 0.532 228 K N 2.885 123.369 120.400 0.140 0.000 2.527 228 K HA 0.118 4.438 4.320 -0.000 0.000 0.278 228 K C 0.070 176.808 176.600 0.229 0.000 0.981 228 K CA 0.258 56.615 56.287 0.118 0.000 1.009 228 K CB 0.422 32.926 32.500 0.008 0.000 0.895 228 K HN 0.748 nan 8.250 nan 0.000 0.493 229 W N 0.196 121.503 121.300 0.011 0.000 3.032 229 W HA 0.549 5.209 4.660 -0.000 0.000 0.341 229 W C -1.840 174.685 176.519 0.009 0.000 1.202 229 W CA -1.032 56.320 57.345 0.012 0.000 1.132 229 W CB 0.734 30.203 29.460 0.015 0.000 1.465 229 W HN 0.087 nan 8.180 nan 0.000 0.576 230 V N 3.520 123.605 119.914 0.286 0.000 2.380 230 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 230 V C -1.917 174.367 176.094 0.316 0.000 1.015 230 V CA -1.933 60.449 62.300 0.136 0.000 0.834 230 V CB 1.114 32.979 31.823 0.070 0.000 1.009 230 V HN 0.459 nan 8.190 nan 0.000 0.428 231 P HA -0.033 nan 4.420 nan 0.000 0.252 231 P C 0.358 177.745 177.300 0.146 0.000 1.147 231 P CA 0.506 63.772 63.100 0.277 0.000 0.779 231 P CB 0.040 31.858 31.700 0.197 0.000 0.733 232 Q N 0.000 119.874 119.800 0.124 0.000 2.315 232 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 232 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 232 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 232 Q HN 0.000 nan 8.270 nan 0.000 0.481