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 1rxc_1_C DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPXXXX MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.595 174.600 -0.008 0.000 1.055 4 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 4 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 5 D N 1.976 122.377 120.400 0.001 0.000 2.340 5 D HA 0.185 4.825 4.640 0.000 0.000 0.220 5 D C 0.813 177.128 176.300 0.026 0.000 1.039 5 D CA 1.021 55.029 54.000 0.013 0.000 0.866 5 D CB 0.531 41.339 40.800 0.014 0.000 0.913 5 D HN 0.619 nan 8.370 nan 0.000 0.523 6 V N -3.005 116.922 119.914 0.021 0.000 3.007 6 V HA 0.385 4.505 4.120 0.000 0.000 0.311 6 V C 0.550 176.667 176.094 0.039 0.000 1.120 6 V CA -1.048 61.280 62.300 0.046 0.000 0.980 6 V CB 1.761 33.605 31.823 0.035 0.000 1.033 6 V HN -0.178 nan 8.190 nan 0.000 0.429 7 F N 1.138 121.031 119.950 -0.095 0.000 2.234 7 F HA 0.143 4.671 4.527 0.001 0.000 0.296 7 F C 1.813 177.404 175.800 -0.349 0.000 1.089 7 F CA 2.312 60.170 58.000 -0.237 0.000 1.343 7 F CB -0.016 38.797 39.000 -0.313 0.000 1.040 7 F HN 0.846 nan 8.300 nan 0.000 0.498 8 H N -1.463 117.521 119.070 -0.142 0.000 2.481 8 H HA 0.236 4.792 4.556 0.000 0.000 0.291 8 H C 2.088 177.329 175.328 -0.145 0.000 1.009 8 H CA 0.901 56.837 56.048 -0.186 0.000 1.282 8 H CB -0.083 29.617 29.762 -0.102 0.000 1.457 8 H HN 0.095 nan 8.280 nan 0.000 0.525 9 L N -0.340 120.855 121.223 -0.047 0.000 2.217 9 L HA 0.121 4.461 4.340 0.000 0.000 0.211 9 L C 1.025 177.957 176.870 0.104 0.000 1.107 9 L CA 0.831 55.674 54.840 0.005 0.000 0.783 9 L CB -0.306 41.723 42.059 -0.051 0.000 0.919 9 L HN 0.567 nan 8.230 nan 0.000 0.442 10 G N 1.197 109.981 108.800 -0.026 0.000 2.248 10 G HA2 -0.242 3.719 3.960 0.000 0.000 0.263 10 G HA3 -0.242 3.719 3.960 0.000 0.000 0.263 10 G C -0.284 174.642 174.900 0.043 0.000 1.082 10 G CA -0.039 45.039 45.100 -0.036 0.000 0.863 10 G HN 0.225 nan 8.290 nan 0.000 0.495 11 L N -0.355 120.877 121.223 0.015 0.000 2.333 11 L HA 0.882 5.222 4.340 0.000 0.000 0.263 11 L C 0.691 177.565 176.870 0.007 0.000 1.014 11 L CA -0.636 54.216 54.840 0.020 0.000 0.820 11 L CB 2.435 44.511 42.059 0.028 0.000 1.352 11 L HN 0.381 nan 8.230 nan 0.000 0.421 12 T N -3.672 110.886 114.554 0.007 0.000 2.942 12 T HA 0.340 4.690 4.350 0.000 0.000 0.289 12 T C 0.625 175.329 174.700 0.007 0.000 1.044 12 T CA -0.841 61.263 62.100 0.005 0.000 1.023 12 T CB 2.235 71.104 68.868 0.001 0.000 1.123 12 T HN 0.581 nan 8.240 nan 0.000 0.512 13 K N 0.493 120.898 120.400 0.008 0.000 2.044 13 K HA -0.201 4.119 4.320 0.000 0.000 0.210 13 K C 2.189 178.791 176.600 0.003 0.000 1.049 13 K CA 1.642 57.933 56.287 0.007 0.000 0.927 13 K CB -0.298 32.206 32.500 0.007 0.000 0.713 13 K HN 0.605 nan 8.250 nan 0.000 0.443 14 N N 0.719 119.419 118.700 0.001 0.000 2.060 14 N HA -0.194 4.547 4.740 0.000 0.000 0.195 14 N C 1.211 176.719 175.510 -0.004 0.000 1.028 14 N CA 1.686 54.734 53.050 -0.002 0.000 0.861 14 N CB -0.166 38.319 38.487 -0.003 0.000 1.029 14 N HN 0.229 nan 8.380 nan 0.000 0.428 15 D N 0.691 121.089 120.400 -0.004 0.000 2.182 15 D HA -0.112 4.528 4.640 0.000 0.000 0.201 15 D C 1.818 178.116 176.300 -0.003 0.000 0.986 15 D CA 0.556 54.552 54.000 -0.006 0.000 0.847 15 D CB -0.172 40.625 40.800 -0.005 0.000 0.942 15 D HN 0.195 nan 8.370 nan 0.000 0.467 16 L N 0.407 121.630 121.223 0.001 0.000 2.291 16 L HA -0.018 4.322 4.340 0.000 0.000 0.214 16 L C 0.803 177.672 176.870 -0.002 0.000 1.120 16 L CA 0.738 55.578 54.840 0.000 0.000 0.799 16 L CB -0.482 41.576 42.059 -0.002 0.000 0.925 16 L HN 0.053 nan 8.230 nan 0.000 0.446 17 Q N -0.432 119.366 119.800 -0.003 0.000 2.453 17 Q HA -0.293 4.048 4.340 0.000 0.000 0.294 17 Q C 1.132 177.129 176.000 -0.005 0.000 1.295 17 Q CA 0.395 56.195 55.803 -0.004 0.000 0.853 17 Q CB -2.205 26.532 28.738 -0.003 0.000 1.193 17 Q HN 0.632 nan 8.270 nan 0.000 0.461 18 G N -1.740 107.056 108.800 -0.007 0.000 2.159 18 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 18 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 18 G C 0.313 175.203 174.900 -0.017 0.000 0.977 18 G CA 0.243 45.337 45.100 -0.010 0.000 0.652 18 G HN 1.194 nan 8.290 nan 0.000 0.531 19 A N 0.300 123.109 122.820 -0.019 0.000 2.565 19 A HA 0.552 4.872 4.320 0.000 0.000 0.237 19 A C 1.521 179.075 177.584 -0.051 0.000 1.053 19 A CA 1.895 53.913 52.037 -0.031 0.000 0.755 19 A CB 0.186 19.169 19.000 -0.027 0.000 0.980 19 A HN 1.688 nan 8.150 nan 0.000 0.506 20 T N 0.239 114.752 114.554 -0.068 0.000 3.040 20 T HA 0.400 4.750 4.350 0.000 0.000 0.266 20 T C 0.113 174.712 174.700 -0.170 0.000 1.005 20 T CA 0.131 62.171 62.100 -0.099 0.000 0.906 20 T CB -0.392 68.436 68.868 -0.067 0.000 1.082 20 T HN 0.583 nan 8.240 nan 0.000 0.531 21 L N 1.574 122.701 121.223 -0.159 0.000 2.386 21 L HA 0.870 5.211 4.340 0.000 0.000 0.271 21 L C -1.399 175.358 176.870 -0.189 0.000 0.993 21 L CA -0.975 53.744 54.840 -0.202 0.000 0.819 21 L CB 1.866 43.854 42.059 -0.119 0.000 1.294 21 L HN 0.197 nan 8.230 nan 0.000 0.414 22 A N 5.699 128.362 122.820 -0.261 0.000 2.371 22 A HA 0.715 5.035 4.320 0.000 0.000 0.311 22 A C -1.030 176.531 177.584 -0.039 0.000 1.068 22 A CA -0.529 51.430 52.037 -0.131 0.000 0.744 22 A CB 1.117 20.038 19.000 -0.131 0.000 1.239 22 A HN 0.680 nan 8.150 nan 0.000 0.435 23 I N 2.482 123.060 120.570 0.013 0.000 2.331 23 I HA 0.382 4.553 4.170 0.000 0.000 0.292 23 I C -0.203 175.959 176.117 0.074 0.000 0.998 23 I CA -0.594 60.729 61.300 0.039 0.000 1.267 23 I CB 1.832 39.843 38.000 0.018 0.000 1.386 23 I HN 0.469 nan 8.210 nan 0.000 0.476 24 V N 5.831 125.803 119.914 0.097 0.000 2.289 24 V HA 0.531 4.651 4.120 0.000 0.000 0.272 24 V C -2.558 173.583 176.094 0.078 0.000 1.026 24 V CA -1.905 60.463 62.300 0.114 0.000 0.807 24 V CB 0.451 32.375 31.823 0.167 0.000 1.044 24 V HN 0.454 nan 8.190 nan 0.000 0.443 25 P HA 0.325 nan 4.420 nan 0.000 0.276 25 P C 0.941 178.265 177.300 0.041 0.000 1.261 25 P CA 0.219 63.341 63.100 0.036 0.000 0.800 25 P CB 1.864 33.573 31.700 0.015 0.000 1.066 26 G N -0.289 108.524 108.800 0.022 0.000 2.426 26 G HA2 -0.067 3.893 3.960 0.000 0.000 0.214 26 G HA3 -0.067 3.893 3.960 0.000 0.000 0.214 26 G C 0.317 175.212 174.900 -0.007 0.000 1.156 26 G CA 0.390 45.497 45.100 0.012 0.000 0.802 26 G HN 0.488 nan 8.290 nan 0.000 0.534 27 D N 0.578 120.971 120.400 -0.013 0.000 2.295 27 D HA 0.237 4.878 4.640 0.000 0.000 0.248 27 D C -1.157 175.134 176.300 -0.015 0.000 1.154 27 D CA -2.353 51.631 54.000 -0.026 0.000 0.857 27 D CB 2.184 42.965 40.800 -0.032 0.000 1.117 27 D HN -0.005 nan 8.370 nan 0.000 0.468 28 P HA -0.115 nan 4.420 nan 0.000 0.219 28 P C 0.532 177.835 177.300 0.006 0.000 1.146 28 P CA 0.816 63.923 63.100 0.011 0.000 0.808 28 P CB 0.487 32.187 31.700 -0.000 0.000 0.779 29 D N -0.648 119.742 120.400 -0.017 0.000 2.348 29 D HA -0.103 4.538 4.640 0.000 0.000 0.216 29 D C 1.987 178.251 176.300 -0.061 0.000 0.970 29 D CA 0.650 54.633 54.000 -0.029 0.000 0.889 29 D CB -0.238 40.544 40.800 -0.029 0.000 0.912 29 D HN 0.227 nan 8.370 nan 0.000 0.524 30 R N 0.383 120.847 120.500 -0.061 0.000 2.276 30 R HA 0.031 4.372 4.340 0.000 0.000 0.196 30 R C 1.687 177.910 176.300 -0.127 0.000 0.961 30 R CA 0.231 56.282 56.100 -0.081 0.000 1.024 30 R CB 0.169 30.438 30.300 -0.050 0.000 0.940 30 R HN -0.095 nan 8.270 nan 0.000 0.480 31 V N 0.785 120.617 119.914 -0.137 0.000 2.379 31 V HA -0.190 3.930 4.120 0.000 0.000 0.245 31 V C 2.185 177.976 176.094 -0.506 0.000 1.044 31 V CA 2.121 64.305 62.300 -0.193 0.000 1.036 31 V CB -0.400 31.397 31.823 -0.045 0.000 0.664 31 V HN 0.478 nan 8.190 nan 0.000 0.453 32 E N 0.459 120.235 120.200 -0.707 0.000 2.110 32 E HA -0.288 4.062 4.350 0.000 0.000 0.193 32 E C 2.136 178.353 176.600 -0.639 0.000 0.988 32 E CA 1.470 57.186 56.400 -1.139 0.000 0.804 32 E CB -0.019 29.197 29.700 -0.807 0.000 0.745 32 E HN 0.515 nan 8.360 nan 0.000 0.458 33 K N 0.204 120.388 120.400 -0.361 0.000 2.097 33 K HA -0.063 4.257 4.320 0.000 0.000 0.205 33 K C 1.984 178.472 176.600 -0.188 0.000 1.050 33 K CA 1.327 57.481 56.287 -0.222 0.000 0.938 33 K CB -0.057 32.358 32.500 -0.142 0.000 0.718 33 K HN 0.213 nan 8.250 nan 0.000 0.442 34 I N 0.157 120.615 120.570 -0.187 0.000 2.286 34 I HA -0.206 3.964 4.170 0.000 0.000 0.245 34 I C 2.208 178.249 176.117 -0.126 0.000 1.104 34 I CA 0.995 62.221 61.300 -0.123 0.000 1.397 34 I CB -0.244 37.703 38.000 -0.089 0.000 1.072 34 I HN 0.119 nan 8.210 nan 0.000 0.417 35 A N 0.655 123.358 122.820 -0.196 0.000 2.015 35 A HA -0.060 4.260 4.320 0.000 0.000 0.219 35 A C 2.439 179.965 177.584 -0.097 0.000 1.163 35 A CA 1.556 53.519 52.037 -0.123 0.000 0.646 35 A CB -0.634 18.288 19.000 -0.130 0.000 0.806 35 A HN 0.419 nan 8.150 nan 0.000 0.448 36 A N -0.830 121.890 122.820 -0.167 0.000 2.119 36 A HA 0.147 4.467 4.320 0.000 0.000 0.217 36 A C 1.695 179.247 177.584 -0.054 0.000 1.153 36 A CA 0.983 52.959 52.037 -0.102 0.000 0.692 36 A CB -0.290 18.628 19.000 -0.136 0.000 0.799 36 A HN 0.352 nan 8.150 nan 0.000 0.458 37 L N -0.907 120.283 121.223 -0.056 0.000 2.376 37 L HA 0.128 4.469 4.340 0.000 0.000 0.219 37 L C 1.274 178.133 176.870 -0.018 0.000 1.133 37 L CA 1.040 55.860 54.840 -0.033 0.000 0.816 37 L CB -1.186 40.852 42.059 -0.035 0.000 0.933 37 L HN 0.427 nan 8.230 nan 0.000 0.449 38 M N -1.341 118.253 119.600 -0.010 0.000 2.679 38 M HA 0.216 4.696 4.480 0.000 0.000 0.287 38 M C -0.210 176.102 176.300 0.019 0.000 1.202 38 M CA -0.740 54.563 55.300 0.005 0.000 0.911 38 M CB 0.849 33.456 32.600 0.011 0.000 1.556 38 M HN -0.151 nan 8.290 nan 0.000 0.511 39 D N 1.262 121.676 120.400 0.022 0.000 2.255 39 D HA 0.168 4.809 4.640 0.000 0.000 0.249 39 D C -0.436 175.891 176.300 0.044 0.000 1.078 39 D CA 0.045 54.061 54.000 0.028 0.000 0.896 39 D CB 0.817 41.628 40.800 0.019 0.000 1.194 39 D HN 0.441 nan 8.370 nan 0.000 0.429 40 K N -0.079 120.351 120.400 0.048 0.000 3.257 40 K HA -0.126 4.194 4.320 0.000 0.000 0.270 40 K C -2.346 174.310 176.600 0.093 0.000 0.984 40 K CA 0.029 56.351 56.287 0.058 0.000 0.739 40 K CB -1.213 31.310 32.500 0.038 0.000 1.351 40 K HN 0.387 nan 8.250 nan 0.000 0.463 41 P HA 0.147 nan 4.420 nan 0.000 0.271 41 P C -0.402 177.075 177.300 0.294 0.000 1.216 41 P CA -0.064 63.200 63.100 0.273 0.000 0.776 41 P CB 1.245 33.121 31.700 0.294 0.000 0.881 42 V N 3.003 123.072 119.914 0.258 0.000 2.697 42 V HA 0.185 4.305 4.120 0.000 0.000 0.300 42 V C 0.148 175.851 176.094 -0.653 0.000 1.115 42 V CA -0.853 61.346 62.300 -0.168 0.000 0.912 42 V CB 2.029 33.795 31.823 -0.095 0.000 1.024 42 V HN 0.513 nan 8.190 nan 0.000 0.431 43 K N 3.872 123.369 120.400 -1.504 0.000 2.416 43 K HA 0.352 4.672 4.320 0.000 0.000 0.283 43 K C 0.379 176.574 176.600 -0.675 0.000 1.037 43 K CA -0.097 55.181 56.287 -1.682 0.000 0.995 43 K CB 0.702 32.330 32.500 -1.453 0.000 0.938 43 K HN 0.653 nan 8.250 nan 0.000 0.475 44 L N 2.833 123.794 121.223 -0.436 0.000 2.189 44 L HA 0.261 4.601 4.340 0.000 0.000 0.199 44 L C 0.574 177.363 176.870 -0.135 0.000 1.074 44 L CA 0.295 55.016 54.840 -0.197 0.000 0.783 44 L CB 0.204 42.212 42.059 -0.085 0.000 0.955 44 L HN 0.752 nan 8.230 nan 0.000 0.460 45 A N -0.711 122.046 122.820 -0.103 0.000 2.586 45 A HA 0.608 4.928 4.320 0.000 0.000 0.291 45 A C -1.257 176.305 177.584 -0.038 0.000 1.062 45 A CA -0.147 51.857 52.037 -0.055 0.000 0.666 45 A CB 1.388 20.432 19.000 0.073 0.000 1.281 45 A HN 0.044 nan 8.150 nan 0.000 0.421 46 S N 1.050 116.650 115.700 -0.166 0.000 2.689 46 S HA 0.734 5.205 4.470 0.000 0.000 0.274 46 S C -1.393 172.986 174.600 -0.368 0.000 1.176 46 S CA -0.634 57.499 58.200 -0.112 0.000 1.014 46 S CB 0.822 63.994 63.200 -0.047 0.000 1.071 46 S HN 0.808 nan 8.310 nan 0.000 0.478 47 H N 2.250 121.385 119.070 0.108 0.000 2.759 47 H HA 0.574 5.130 4.556 0.000 0.000 0.354 47 H C 0.458 175.852 175.328 0.109 0.000 1.074 47 H CA -0.477 55.626 56.048 0.092 0.000 1.226 47 H CB 1.678 31.492 29.762 0.086 0.000 1.648 47 H HN 0.806 nan 8.280 nan 0.000 0.529 48 R N 0.455 121.029 120.500 0.124 0.000 3.835 48 R HA -0.235 4.105 4.340 0.000 0.000 0.455 48 R C 1.142 177.358 176.300 -0.139 0.000 0.241 48 R CA 1.762 57.857 56.100 -0.009 0.000 1.439 48 R CB -0.806 29.495 30.300 0.002 0.000 0.987 48 R HN 0.766 nan 8.270 nan 0.000 0.570 49 E N 2.015 121.966 120.200 -0.414 0.000 2.489 49 E HA 0.015 4.365 4.350 0.000 0.000 0.193 49 E C -0.096 176.257 176.600 -0.411 0.000 1.057 49 E CA 0.634 56.769 56.400 -0.441 0.000 0.866 49 E CB 0.128 29.517 29.700 -0.519 0.000 0.916 49 E HN 0.372 nan 8.360 nan 0.000 0.500 50 F N 1.870 121.860 119.950 0.066 0.000 2.303 50 F HA 0.298 4.826 4.527 0.000 0.000 0.368 50 F C 0.183 176.036 175.800 0.088 0.000 1.105 50 F CA -0.657 57.392 58.000 0.082 0.000 1.153 50 F CB 1.443 40.504 39.000 0.101 0.000 1.362 50 F HN -0.312 nan 8.300 nan 0.000 0.511 51 T N 2.011 116.699 114.554 0.224 0.000 2.771 51 T HA 0.404 4.755 4.350 0.000 0.000 0.281 51 T C -0.016 174.841 174.700 0.262 0.000 0.982 51 T CA -0.445 61.781 62.100 0.209 0.000 0.978 51 T CB 1.148 70.127 68.868 0.186 0.000 0.930 51 T HN 0.388 nan 8.240 nan 0.000 0.447 52 T N 3.524 118.226 114.554 0.247 0.000 2.829 52 T HA 0.534 4.884 4.350 0.000 0.000 0.280 52 T C -1.110 173.756 174.700 0.276 0.000 0.999 52 T CA -0.589 61.655 62.100 0.241 0.000 0.983 52 T CB 0.790 69.746 68.868 0.147 0.000 0.968 52 T HN 0.456 nan 8.240 nan 0.000 0.446 53 W N 1.602 122.920 121.300 0.031 0.000 2.864 53 W HA 0.645 5.306 4.660 0.000 0.000 0.343 53 W C 0.102 176.629 176.519 0.013 0.000 1.109 53 W CA -1.095 56.261 57.345 0.018 0.000 1.192 53 W CB 1.328 30.796 29.460 0.013 0.000 1.426 53 W HN 0.388 nan 8.180 nan 0.000 0.529 54 R N 1.631 122.249 120.500 0.195 0.000 2.532 54 R HA 0.859 5.199 4.340 0.000 0.000 0.295 54 R C -0.492 175.903 176.300 0.159 0.000 0.968 54 R CA -0.235 55.942 56.100 0.128 0.000 0.916 54 R CB 1.328 31.658 30.300 0.049 0.000 1.124 54 R HN 0.658 nan 8.270 nan 0.000 0.463 55 A N 2.918 125.806 122.820 0.114 0.000 2.548 55 A HA 0.582 4.903 4.320 0.000 0.000 0.282 55 A C -1.434 176.181 177.584 0.051 0.000 1.288 55 A CA -0.663 51.431 52.037 0.094 0.000 0.748 55 A CB 1.607 20.663 19.000 0.093 0.000 1.339 55 A HN 0.706 nan 8.150 nan 0.000 0.475 56 E N -0.840 119.383 120.200 0.038 0.000 2.292 56 E HA 0.507 4.857 4.350 0.000 0.000 0.272 56 E C -2.198 174.410 176.600 0.014 0.000 0.881 56 E CA -0.608 55.805 56.400 0.021 0.000 0.754 56 E CB 2.476 32.187 29.700 0.019 0.000 1.201 56 E HN 0.380 nan 8.360 nan 0.000 0.425 57 L N 3.720 124.946 121.223 0.005 0.000 2.404 57 L HA 0.362 4.702 4.340 0.000 0.000 0.272 57 L C -1.002 175.866 176.870 -0.003 0.000 0.980 57 L CA -0.114 54.725 54.840 -0.000 0.000 0.836 57 L CB 1.048 43.104 42.059 -0.005 0.000 1.238 57 L HN 0.538 nan 8.230 nan 0.000 0.408 58 D N 4.412 124.810 120.400 -0.003 0.000 2.723 58 D HA -0.195 4.445 4.640 0.000 0.000 0.236 58 D C 1.111 177.410 176.300 -0.002 0.000 1.138 58 D CA 1.506 55.504 54.000 -0.004 0.000 0.676 58 D CB -1.038 39.758 40.800 -0.006 0.000 1.069 58 D HN 1.245 nan 8.370 nan 0.000 0.430 59 G N -0.495 108.305 108.800 0.000 0.000 2.155 59 G HA2 -0.357 3.604 3.960 0.000 0.000 0.257 59 G HA3 -0.357 3.604 3.960 0.000 0.000 0.257 59 G C 0.133 175.033 174.900 -0.000 0.000 0.983 59 G CA 0.878 45.979 45.100 0.001 0.000 0.676 59 G HN 0.489 nan 8.290 nan 0.000 0.528 60 K N 0.737 121.136 120.400 -0.002 0.000 2.221 60 K HA 0.518 4.839 4.320 0.000 0.000 0.258 60 K C -2.868 173.731 176.600 -0.002 0.000 0.944 60 K CA -2.253 54.032 56.287 -0.004 0.000 0.823 60 K CB 2.896 35.391 32.500 -0.009 0.000 1.113 60 K HN 0.087 nan 8.250 nan 0.000 0.431 61 P HA 0.142 nan 4.420 nan 0.000 0.271 61 P C -0.509 176.788 177.300 -0.005 0.000 1.216 61 P CA -0.331 62.770 63.100 0.002 0.000 0.776 61 P CB 0.879 32.579 31.700 0.000 0.000 0.881 62 V N 4.186 124.103 119.914 0.005 0.000 2.888 62 V HA 0.343 4.464 4.120 0.000 0.000 0.309 62 V C 0.035 176.140 176.094 0.018 0.000 1.114 62 V CA -0.765 61.533 62.300 -0.003 0.000 0.940 62 V CB 2.521 34.342 31.823 -0.004 0.000 1.021 62 V HN 0.402 nan 8.190 nan 0.000 0.426 63 I N 3.832 124.406 120.570 0.006 0.000 2.437 63 I HA 0.542 4.712 4.170 0.000 0.000 0.298 63 I C -0.371 175.778 176.117 0.054 0.000 0.984 63 I CA -0.503 60.820 61.300 0.039 0.000 1.214 63 I CB 1.938 39.950 38.000 0.020 0.000 1.365 63 I HN 0.276 nan 8.210 nan 0.000 0.469 64 V N 5.114 125.090 119.914 0.102 0.000 2.487 64 V HA 0.461 4.581 4.120 0.000 0.000 0.298 64 V C -0.431 175.750 176.094 0.146 0.000 1.028 64 V CA -0.524 61.835 62.300 0.100 0.000 0.860 64 V CB 2.070 33.935 31.823 0.070 0.000 0.991 64 V HN 0.911 nan 8.190 nan 0.000 0.427 65 C N 4.871 124.254 119.300 0.138 0.000 2.642 65 C HA 0.702 5.162 4.460 0.000 0.000 0.344 65 C C 0.413 175.509 174.990 0.176 0.000 1.110 65 C CA -0.264 58.858 59.018 0.174 0.000 1.298 65 C CB 1.042 28.884 27.740 0.169 0.000 1.827 65 C HN 1.092 nan 8.230 nan 0.000 0.467 66 S N 3.376 119.189 115.700 0.189 0.000 2.580 66 S HA 0.415 4.886 4.470 0.000 0.000 0.274 66 S C 0.900 175.650 174.600 0.251 0.000 1.329 66 S CA 0.434 58.730 58.200 0.160 0.000 1.036 66 S CB 1.327 64.584 63.200 0.094 0.000 0.919 66 S HN 1.144 nan 8.310 nan 0.000 0.515 67 T N -1.318 113.340 114.554 0.173 0.000 3.001 67 T HA 0.515 4.865 4.350 0.000 0.000 0.251 67 T C 1.194 175.939 174.700 0.076 0.000 1.040 67 T CA 0.243 62.475 62.100 0.219 0.000 0.985 67 T CB -0.934 68.011 68.868 0.130 0.000 1.011 67 T HN 1.872 nan 8.240 nan 0.000 0.509 68 G N 1.722 110.495 108.800 -0.044 0.000 2.877 68 G HA2 -0.162 3.798 3.960 0.000 0.000 0.279 68 G HA3 -0.162 3.798 3.960 0.000 0.000 0.279 68 G C -0.489 174.382 174.900 -0.048 0.000 1.431 68 G CA -0.438 44.596 45.100 -0.110 0.000 0.883 68 G HN 0.662 nan 8.290 nan 0.000 0.547 69 I N 2.177 122.712 120.570 -0.059 0.000 2.416 69 I HA 0.520 4.691 4.170 0.000 0.000 0.288 69 I C 1.094 177.199 176.117 -0.019 0.000 1.051 69 I CA 1.267 62.546 61.300 -0.035 0.000 1.375 69 I CB 0.568 38.538 38.000 -0.050 0.000 1.407 69 I HN 1.871 nan 8.210 nan 0.000 0.516 70 G N 3.837 112.637 108.800 -0.001 0.000 2.587 70 G HA2 -0.037 3.923 3.960 0.000 0.000 0.686 70 G HA3 -0.037 3.923 3.960 0.000 0.000 0.686 70 G C 0.480 175.387 174.900 0.011 0.000 1.236 70 G CA -0.502 44.601 45.100 0.005 0.000 0.820 70 G HN 0.891 nan 8.290 nan 0.000 0.645 71 G N 0.502 109.307 108.800 0.007 0.000 2.476 71 G HA2 0.021 3.982 3.960 0.000 0.000 0.218 71 G HA3 0.021 3.982 3.960 0.000 0.000 0.218 71 G C 0.140 175.049 174.900 0.015 0.000 1.164 71 G CA 2.212 47.316 45.100 0.007 0.000 0.768 71 G HN 0.687 nan 8.290 nan 0.000 0.560 72 P HA -0.131 nan 4.420 nan 0.000 0.214 72 P C 2.492 179.826 177.300 0.055 0.000 1.163 72 P CA 2.508 65.618 63.100 0.017 0.000 0.889 72 P CB -0.259 31.445 31.700 0.006 0.000 0.790 73 S N -2.044 113.701 115.700 0.075 0.000 2.402 73 S HA -0.119 4.352 4.470 0.000 0.000 0.229 73 S C 1.947 176.692 174.600 0.241 0.000 1.021 73 S CA 1.752 60.065 58.200 0.188 0.000 0.974 73 S CB -1.984 61.268 63.200 0.086 0.000 0.800 73 S HN 0.087 nan 8.310 nan 0.000 0.484 74 T N 3.149 117.777 114.554 0.124 0.000 2.665 74 T HA -0.150 4.200 4.350 0.000 0.000 0.268 74 T C 2.325 177.031 174.700 0.011 0.000 1.035 74 T CA 2.057 64.201 62.100 0.072 0.000 1.151 74 T CB -0.823 68.055 68.868 0.017 0.000 0.862 74 T HN 0.798 nan 8.240 nan 0.000 0.438 75 S N 1.048 116.759 115.700 0.019 0.000 2.419 75 S HA -0.019 4.452 4.470 0.000 0.000 0.233 75 S C 2.073 176.681 174.600 0.013 0.000 1.016 75 S CA 0.737 58.952 58.200 0.025 0.000 0.974 75 S CB -0.734 62.568 63.200 0.170 0.000 0.786 75 S HN 0.515 nan 8.310 nan 0.000 0.492 76 I N 1.920 122.483 120.570 -0.012 0.000 2.252 76 I HA -0.072 4.098 4.170 0.000 0.000 0.245 76 I C 3.062 179.058 176.117 -0.202 0.000 1.102 76 I CA 1.118 62.347 61.300 -0.117 0.000 1.385 76 I CB -0.574 37.276 38.000 -0.249 0.000 1.064 76 I HN 0.442 nan 8.210 nan 0.000 0.414 77 A N 0.198 122.891 122.820 -0.211 0.000 1.898 77 A HA -0.110 4.210 4.320 0.000 0.000 0.216 77 A C 2.417 179.953 177.584 -0.080 0.000 1.181 77 A CA 1.383 53.289 52.037 -0.218 0.000 0.620 77 A CB -0.826 18.159 19.000 -0.025 0.000 0.819 77 A HN 0.215 nan 8.150 nan 0.000 0.442 78 V N 0.208 120.039 119.914 -0.137 0.000 2.270 78 V HA -0.235 3.886 4.120 0.000 0.000 0.245 78 V C 2.649 178.646 176.094 -0.163 0.000 1.043 78 V CA 2.440 64.549 62.300 -0.318 0.000 1.014 78 V CB -0.680 30.781 31.823 -0.603 0.000 0.645 78 V HN 0.753 nan 8.190 nan 0.000 0.447 79 E N 0.823 120.960 120.200 -0.105 0.000 2.097 79 E HA -0.260 4.090 4.350 0.000 0.000 0.196 79 E C 2.058 178.677 176.600 0.033 0.000 1.000 79 E CA 2.091 58.485 56.400 -0.011 0.000 0.804 79 E CB -0.272 29.455 29.700 0.044 0.000 0.740 79 E HN 0.690 nan 8.360 nan 0.000 0.454 80 E N -0.351 119.858 120.200 0.015 0.000 2.158 80 E HA -0.036 4.315 4.350 0.000 0.000 0.191 80 E C 2.261 178.894 176.600 0.055 0.000 0.982 80 E CA 0.631 57.049 56.400 0.029 0.000 0.823 80 E CB -0.065 29.631 29.700 -0.005 0.000 0.766 80 E HN 0.302 nan 8.360 nan 0.000 0.468 81 L N 0.715 121.994 121.223 0.093 0.000 2.083 81 L HA -0.163 4.177 4.340 0.000 0.000 0.209 81 L C 2.544 179.522 176.870 0.180 0.000 1.083 81 L CA 0.953 55.887 54.840 0.156 0.000 0.752 81 L CB -0.366 41.868 42.059 0.293 0.000 0.899 81 L HN 0.141 nan 8.230 nan 0.000 0.433 82 A N -0.605 122.357 122.820 0.236 0.000 1.898 82 A HA -0.225 4.095 4.320 0.000 0.000 0.216 82 A C 2.185 179.832 177.584 0.106 0.000 1.181 82 A CA 1.254 53.416 52.037 0.209 0.000 0.620 82 A CB -0.409 18.706 19.000 0.192 0.000 0.819 82 A HN 0.449 nan 8.150 nan 0.000 0.442 83 Q N -0.503 119.346 119.800 0.082 0.000 2.181 83 Q HA -0.088 4.252 4.340 0.000 0.000 0.205 83 Q C 1.663 177.691 176.000 0.046 0.000 0.980 83 Q CA 1.238 57.075 55.803 0.057 0.000 0.862 83 Q CB -0.299 28.470 28.738 0.051 0.000 0.905 83 Q HN 0.675 nan 8.270 nan 0.000 0.429 84 L N -1.475 119.777 121.223 0.048 0.000 2.554 84 L HA 0.111 4.452 4.340 0.000 0.000 0.226 84 L C 1.188 178.070 176.870 0.020 0.000 1.137 84 L CA 0.568 55.427 54.840 0.031 0.000 0.863 84 L CB 0.231 42.308 42.059 0.030 0.000 0.985 84 L HN 0.430 nan 8.230 nan 0.000 0.451 85 G N -0.326 108.489 108.800 0.025 0.000 2.205 85 G HA2 -0.164 3.797 3.960 0.000 0.000 0.180 85 G HA3 -0.164 3.797 3.960 0.000 0.000 0.180 85 G C 0.161 175.046 174.900 -0.025 0.000 1.004 85 G CA -0.728 44.375 45.100 0.006 0.000 0.670 85 G HN 0.043 nan 8.290 nan 0.000 0.496 86 I N 1.275 121.821 120.570 -0.041 0.000 2.496 86 I HA 0.368 4.538 4.170 0.000 0.000 0.285 86 I C 1.229 177.239 176.117 -0.178 0.000 1.080 86 I CA 0.072 61.252 61.300 -0.200 0.000 1.404 86 I CB 1.092 38.887 38.000 -0.341 0.000 1.403 86 I HN 0.075 nan 8.210 nan 0.000 0.539 87 R N 2.966 123.326 120.500 -0.234 0.000 2.469 87 R HA 0.199 4.539 4.340 0.000 0.000 0.250 87 R C -0.237 176.009 176.300 -0.090 0.000 0.909 87 R CA 0.192 56.255 56.100 -0.062 0.000 1.050 87 R CB 0.659 30.947 30.300 -0.019 0.000 1.256 87 R HN 0.521 nan 8.270 nan 0.000 0.550 88 T N 1.281 115.623 114.554 -0.354 0.000 2.879 88 T HA 0.573 4.924 4.350 0.000 0.000 0.290 88 T C -1.007 173.421 174.700 -0.454 0.000 0.993 88 T CA -0.300 61.672 62.100 -0.212 0.000 0.975 88 T CB 1.153 69.946 68.868 -0.124 0.000 0.981 88 T HN -0.135 nan 8.240 nan 0.000 0.439 89 F N 2.808 122.756 119.950 -0.004 0.000 2.507 89 F HA 0.556 5.083 4.527 0.001 0.000 0.328 89 F C -0.268 175.530 175.800 -0.004 0.000 1.136 89 F CA -1.069 56.928 58.000 -0.004 0.000 0.930 89 F CB 1.330 40.324 39.000 -0.011 0.000 1.166 89 F HN 0.198 nan 8.300 nan 0.000 0.436 90 L N 4.194 125.494 121.223 0.128 0.000 2.294 90 L HA 0.525 4.865 4.340 0.000 0.000 0.283 90 L C -0.043 176.874 176.870 0.078 0.000 1.015 90 L CA -0.692 54.194 54.840 0.076 0.000 0.831 90 L CB 1.721 43.798 42.059 0.030 0.000 1.217 90 L HN 0.602 nan 8.230 nan 0.000 0.420 91 R N 3.228 123.769 120.500 0.069 0.000 2.308 91 R HA 0.514 4.854 4.340 0.000 0.000 0.305 91 R C -0.870 175.451 176.300 0.034 0.000 1.053 91 R CA -0.498 55.635 56.100 0.054 0.000 0.957 91 R CB 1.149 31.475 30.300 0.043 0.000 1.022 91 R HN 0.547 nan 8.270 nan 0.000 0.461 92 I N 3.656 124.244 120.570 0.030 0.000 2.406 92 I HA 0.644 4.814 4.170 0.000 0.000 0.290 92 I C -0.668 175.461 176.117 0.019 0.000 0.999 92 I CA -0.068 61.244 61.300 0.020 0.000 1.124 92 I CB 1.817 39.824 38.000 0.013 0.000 1.289 92 I HN 0.730 nan 8.210 nan 0.000 0.441 93 G N 4.071 112.881 108.800 0.018 0.000 2.798 93 G HA2 0.692 4.652 3.960 0.000 0.000 0.286 93 G HA3 0.692 4.652 3.960 0.000 0.000 0.286 93 G C -1.099 173.812 174.900 0.019 0.000 1.389 93 G CA -0.357 44.754 45.100 0.018 0.000 0.894 93 G HN 0.677 nan 8.290 nan 0.000 0.488 94 T N -2.681 111.885 114.554 0.021 0.000 2.945 94 T HA 0.783 5.133 4.350 0.000 0.000 0.286 94 T C -0.286 174.437 174.700 0.038 0.000 1.025 94 T CA -0.677 61.438 62.100 0.026 0.000 1.039 94 T CB 2.095 70.976 68.868 0.023 0.000 1.068 94 T HN 0.914 nan 8.240 nan 0.000 0.497 95 T N -0.646 113.931 114.554 0.039 0.000 2.830 95 T HA 0.622 4.972 4.350 0.000 0.000 0.322 95 T C -0.997 173.724 174.700 0.036 0.000 1.501 95 T CA -0.417 61.709 62.100 0.042 0.000 1.036 95 T CB 1.297 70.182 68.868 0.028 0.000 1.379 95 T HN 1.197 nan 8.240 nan 0.000 0.493 96 G N 1.526 110.349 108.800 0.038 0.000 2.437 96 G HA2 0.666 4.627 3.960 0.000 0.000 0.315 96 G HA3 0.666 4.627 3.960 0.000 0.000 0.315 96 G C -0.012 174.894 174.900 0.011 0.000 1.210 96 G CA -0.120 44.995 45.100 0.025 0.000 0.943 96 G HN 0.980 nan 8.290 nan 0.000 0.471 97 A N 2.236 125.039 122.820 -0.027 0.000 2.407 97 A HA 0.501 4.821 4.320 0.000 0.000 0.248 97 A C 1.154 178.696 177.584 -0.071 0.000 1.082 97 A CA -0.299 51.691 52.037 -0.079 0.000 0.785 97 A CB 0.165 19.089 19.000 -0.126 0.000 1.020 97 A HN 1.294 nan 8.150 nan 0.000 0.489 98 I N -1.994 118.512 120.570 -0.106 0.000 4.082 98 I HA 0.240 4.410 4.170 0.000 0.000 0.337 98 I C -0.159 175.908 176.117 -0.084 0.000 1.352 98 I CA -0.293 60.963 61.300 -0.073 0.000 1.097 98 I CB 0.173 38.115 38.000 -0.095 0.000 1.048 98 I HN 0.327 nan 8.210 nan 0.000 0.393 99 Q N 2.802 122.507 119.800 -0.158 0.000 2.293 99 Q HA 0.384 4.724 4.340 0.000 0.000 0.261 99 Q C -1.859 174.009 176.000 -0.219 0.000 0.960 99 Q CA -2.109 53.584 55.803 -0.184 0.000 0.882 99 Q CB 1.978 30.518 28.738 -0.329 0.000 1.275 99 Q HN 0.048 nan 8.270 nan 0.000 0.445 100 P HA -0.139 nan 4.420 nan 0.000 0.226 100 P C 0.742 178.019 177.300 -0.039 0.000 1.153 100 P CA 1.294 64.369 63.100 -0.042 0.000 0.777 100 P CB 0.143 31.857 31.700 0.022 0.000 0.794 101 H N -1.192 117.847 119.070 -0.052 0.000 2.551 101 H HA 0.206 4.762 4.556 0.000 0.000 0.266 101 H C 0.553 175.846 175.328 -0.059 0.000 0.977 101 H CA -0.212 55.815 56.048 -0.036 0.000 1.163 101 H CB -0.458 29.292 29.762 -0.020 0.000 1.381 101 H HN 0.134 nan 8.280 nan 0.000 0.581 102 I N 3.060 123.322 120.570 -0.513 0.000 2.297 102 I HA 0.103 4.273 4.170 0.000 0.000 0.291 102 I C -0.421 175.612 176.117 -0.140 0.000 1.033 102 I CA -0.345 60.700 61.300 -0.425 0.000 1.253 102 I CB 0.721 38.322 38.000 -0.666 0.000 1.396 102 I HN 0.144 nan 8.210 nan 0.000 0.476 103 N N 4.454 123.151 118.700 -0.005 0.000 2.495 103 N HA 0.363 5.103 4.740 0.000 0.000 0.280 103 N C -0.581 174.936 175.510 0.012 0.000 1.168 103 N CA -0.796 52.260 53.050 0.009 0.000 0.978 103 N CB 1.548 40.057 38.487 0.037 0.000 1.191 103 N HN 0.209 nan 8.380 nan 0.000 0.497 104 V N 0.930 120.845 119.914 0.002 0.000 2.673 104 V HA 0.238 4.358 4.120 0.000 0.000 0.303 104 V C 1.405 177.500 176.094 0.001 0.000 1.046 104 V CA 1.482 63.782 62.300 0.000 0.000 1.126 104 V CB 0.217 32.038 31.823 -0.004 0.000 0.934 104 V HN 1.089 nan 8.190 nan 0.000 0.487 105 G N 3.699 112.497 108.800 -0.004 0.000 2.424 105 G HA2 -0.182 3.779 3.960 0.000 0.000 0.207 105 G HA3 -0.182 3.779 3.960 0.000 0.000 0.207 105 G C 0.004 174.914 174.900 0.018 0.000 1.061 105 G CA -0.006 45.084 45.100 -0.018 0.000 0.657 105 G HN 0.664 nan 8.290 nan 0.000 0.508 106 D N 0.660 121.091 120.400 0.052 0.000 2.364 106 D HA 0.460 5.101 4.640 0.000 0.000 0.236 106 D C 0.586 176.939 176.300 0.087 0.000 1.221 106 D CA 0.376 54.432 54.000 0.092 0.000 0.891 106 D CB 1.401 42.315 40.800 0.191 0.000 1.190 106 D HN 0.399 nan 8.370 nan 0.000 0.449 107 V N 1.361 121.326 119.914 0.084 0.000 2.628 107 V HA 0.416 4.536 4.120 0.000 0.000 0.306 107 V C -0.075 176.067 176.094 0.081 0.000 1.045 107 V CA -0.802 61.537 62.300 0.066 0.000 0.905 107 V CB 1.575 33.423 31.823 0.042 0.000 0.997 107 V HN 0.275 nan 8.190 nan 0.000 0.436 108 L N 4.508 125.770 121.223 0.066 0.000 2.343 108 L HA 0.577 4.918 4.340 0.000 0.000 0.278 108 L C -0.742 176.148 176.870 0.033 0.000 0.996 108 L CA -0.698 54.183 54.840 0.067 0.000 0.831 108 L CB 1.893 43.982 42.059 0.050 0.000 1.232 108 L HN 0.346 nan 8.230 nan 0.000 0.413 109 V N 2.047 121.976 119.914 0.026 0.000 2.383 109 V HA 0.266 4.387 4.120 0.000 0.000 0.275 109 V C 0.479 176.577 176.094 0.007 0.000 1.036 109 V CA -0.240 62.063 62.300 0.006 0.000 0.889 109 V CB 1.591 33.407 31.823 -0.011 0.000 0.985 109 V HN 0.698 nan 8.190 nan 0.000 0.459 110 T N 3.745 118.300 114.554 0.001 0.000 2.743 110 T HA 0.206 4.556 4.350 0.000 0.000 0.293 110 T C 1.302 176.001 174.700 -0.003 0.000 0.945 110 T CA 0.226 62.324 62.100 -0.003 0.000 1.030 110 T CB 1.193 70.057 68.868 -0.007 0.000 0.912 110 T HN 0.989 nan 8.240 nan 0.000 0.483 111 T N 0.874 115.428 114.554 -0.000 0.000 2.978 111 T HA 0.504 4.854 4.350 0.000 0.000 0.262 111 T C 0.698 175.403 174.700 0.008 0.000 1.063 111 T CA 0.283 62.388 62.100 0.007 0.000 1.140 111 T CB 0.190 69.067 68.868 0.015 0.000 0.886 111 T HN 0.732 nan 8.240 nan 0.000 0.470 112 A N -0.090 122.727 122.820 -0.005 0.000 2.586 112 A HA 0.678 4.998 4.320 0.000 0.000 0.291 112 A C -1.095 176.470 177.584 -0.032 0.000 1.062 112 A CA -0.834 51.197 52.037 -0.010 0.000 0.666 112 A CB 1.188 20.181 19.000 -0.012 0.000 1.281 112 A HN 0.201 nan 8.150 nan 0.000 0.421 113 S N -0.325 115.354 115.700 -0.034 0.000 2.513 113 S HA 0.590 5.060 4.470 0.000 0.000 0.299 113 S C -0.429 174.116 174.600 -0.092 0.000 1.087 113 S CA -0.536 57.624 58.200 -0.066 0.000 1.012 113 S CB 1.692 64.867 63.200 -0.042 0.000 1.044 113 S HN 0.952 nan 8.310 nan 0.000 0.485 114 V N 3.352 123.156 119.914 -0.184 0.000 2.479 114 V HA 0.182 4.302 4.120 0.000 0.000 0.281 114 V C 0.591 176.604 176.094 -0.135 0.000 1.031 114 V CA 0.010 62.159 62.300 -0.252 0.000 1.038 114 V CB -0.231 31.216 31.823 -0.627 0.000 0.981 114 V HN 0.693 nan 8.190 nan 0.000 0.478 115 R N 5.333 125.808 120.500 -0.041 0.000 2.891 115 R HA 0.316 4.656 4.340 0.000 0.000 0.248 115 R C -0.049 176.303 176.300 0.087 0.000 1.439 115 R CA -0.131 55.989 56.100 0.033 0.000 1.288 115 R CB 0.025 30.366 30.300 0.069 0.000 1.212 115 R HN 0.678 nan 8.270 nan 0.000 0.605 116 L N 2.639 123.925 121.223 0.104 0.000 3.001 116 L HA 0.171 4.511 4.340 0.000 0.000 0.234 116 L C 0.108 177.088 176.870 0.183 0.000 1.321 116 L CA -0.286 54.696 54.840 0.237 0.000 1.138 116 L CB -0.880 41.382 42.059 0.338 0.000 1.503 116 L HN 0.505 nan 8.230 nan 0.000 0.487 117 D N -1.493 118.983 120.400 0.127 0.000 2.566 117 D HA 0.300 4.941 4.640 0.000 0.000 0.254 117 D C 0.608 176.953 176.300 0.075 0.000 1.090 117 D CA -0.391 53.659 54.000 0.085 0.000 1.034 117 D CB 1.853 42.683 40.800 0.050 0.000 1.434 117 D HN -0.052 nan 8.370 nan 0.000 0.509 118 G N -0.714 108.105 108.800 0.031 0.000 2.576 118 G HA2 0.209 4.169 3.960 0.000 0.000 0.210 118 G HA3 0.209 4.169 3.960 0.000 0.000 0.210 118 G C 1.286 176.115 174.900 -0.119 0.000 1.143 118 G CA 0.657 45.758 45.100 0.001 0.000 0.819 118 G HN 0.623 nan 8.290 nan 0.000 0.534 119 A N 1.712 124.435 122.820 -0.163 0.000 1.969 119 A HA 0.010 4.331 4.320 0.000 0.000 0.218 119 A C 2.687 180.292 177.584 0.035 0.000 1.169 119 A CA 2.305 54.187 52.037 -0.259 0.000 0.635 119 A CB -0.695 18.257 19.000 -0.080 0.000 0.810 119 A HN 0.682 nan 8.150 nan 0.000 0.445 120 S N 0.496 116.267 115.700 0.117 0.000 2.387 120 S HA -0.170 4.301 4.470 0.000 0.000 0.230 120 S C 1.732 176.471 174.600 0.231 0.000 1.035 120 S CA 1.628 59.955 58.200 0.211 0.000 1.014 120 S CB -0.838 62.438 63.200 0.128 0.000 0.836 120 S HN 0.462 nan 8.310 nan 0.000 0.466 121 L N 0.809 122.137 121.223 0.174 0.000 2.362 121 L HA -0.007 4.334 4.340 0.000 0.000 0.219 121 L C 2.325 179.299 176.870 0.173 0.000 1.134 121 L CA 1.103 56.048 54.840 0.175 0.000 0.807 121 L CB -0.753 41.413 42.059 0.178 0.000 0.927 121 L HN 0.507 nan 8.230 nan 0.000 0.447 122 H N -1.749 117.249 119.070 -0.120 0.000 2.547 122 H HA 0.012 4.569 4.556 0.001 0.000 0.266 122 H C 1.275 176.221 175.328 -0.637 0.000 0.988 122 H CA 0.464 56.291 56.048 -0.368 0.000 1.147 122 H CB 0.385 29.862 29.762 -0.474 0.000 1.365 122 H HN 0.338 nan 8.280 nan 0.000 0.589 123 F N -0.219 119.756 119.950 0.042 0.000 2.667 123 F HA 0.439 4.966 4.527 0.001 0.000 0.288 123 F C 0.841 176.560 175.800 -0.136 0.000 1.086 123 F CA 0.031 57.995 58.000 -0.060 0.000 1.297 123 F CB 0.989 39.933 39.000 -0.093 0.000 1.059 123 F HN -0.038 nan 8.300 nan 0.000 0.624 124 A N 0.337 123.185 122.820 0.047 0.000 2.589 124 A HA 0.620 4.940 4.320 0.000 0.000 0.296 124 A C -2.821 174.797 177.584 0.057 0.000 1.062 124 A CA -1.352 50.653 52.037 -0.053 0.000 0.686 124 A CB 0.620 19.404 19.000 -0.360 0.000 1.282 124 A HN -0.175 nan 8.150 nan 0.000 0.404 125 P HA 0.147 nan 4.420 nan 0.000 0.272 125 P C 0.888 178.273 177.300 0.142 0.000 1.240 125 P CA -0.340 62.818 63.100 0.097 0.000 0.791 125 P CB 0.644 32.394 31.700 0.083 0.000 0.978 126 L N 1.423 122.716 121.223 0.118 0.000 2.129 126 L HA -0.211 4.129 4.340 0.000 0.000 0.212 126 L C 2.363 179.313 176.870 0.132 0.000 1.087 126 L CA 1.903 56.817 54.840 0.123 0.000 0.757 126 L CB -1.380 40.738 42.059 0.098 0.000 0.896 126 L HN 0.479 nan 8.230 nan 0.000 0.434 127 E N -1.005 119.270 120.200 0.124 0.000 2.209 127 E HA -0.289 4.062 4.350 0.000 0.000 0.196 127 E C 0.974 177.644 176.600 0.116 0.000 0.993 127 E CA 0.342 56.803 56.400 0.103 0.000 0.819 127 E CB -0.924 28.827 29.700 0.086 0.000 0.745 127 E HN 0.407 nan 8.360 nan 0.000 0.477 128 F N 4.360 124.334 119.950 0.040 0.000 2.578 128 F HA 0.109 4.636 4.527 0.000 0.000 0.376 128 F C -1.902 173.918 175.800 0.034 0.000 1.085 128 F CA -2.080 55.943 58.000 0.039 0.000 1.260 128 F CB 0.558 39.587 39.000 0.048 0.000 1.095 128 F HN -0.110 nan 8.300 nan 0.000 0.573 129 P HA 0.163 nan 4.420 nan 0.000 0.281 129 P C -1.298 176.029 177.300 0.045 0.000 1.252 129 P CA -0.440 62.582 63.100 -0.130 0.000 0.778 129 P CB 1.297 32.855 31.700 -0.237 0.000 0.895 130 A N 4.027 126.902 122.820 0.093 0.000 3.037 130 A HA 0.266 4.586 4.320 0.000 0.000 0.272 130 A C 0.234 177.852 177.584 0.055 0.000 1.723 130 A CA -0.309 51.794 52.037 0.110 0.000 1.413 130 A CB -0.937 18.105 19.000 0.070 0.000 1.112 130 A HN 0.467 nan 8.150 nan 0.000 0.606 131 V N 1.882 121.832 119.914 0.060 0.000 2.472 131 V HA 0.699 4.820 4.120 0.000 0.000 0.290 131 V C 0.596 176.723 176.094 0.056 0.000 1.037 131 V CA -0.236 62.083 62.300 0.032 0.000 0.908 131 V CB 1.421 33.241 31.823 -0.005 0.000 0.985 131 V HN 0.904 nan 8.190 nan 0.000 0.454 132 A N 4.294 127.141 122.820 0.045 0.000 2.351 132 A HA 0.401 4.721 4.320 0.000 0.000 0.257 132 A C 0.080 177.707 177.584 0.073 0.000 1.087 132 A CA -0.259 51.808 52.037 0.049 0.000 0.798 132 A CB 0.182 19.199 19.000 0.028 0.000 1.033 132 A HN 1.029 nan 8.150 nan 0.000 0.488 133 D N 0.155 120.602 120.400 0.079 0.000 2.472 133 D HA 0.054 4.694 4.640 0.000 0.000 0.237 133 D C 0.645 177.013 176.300 0.113 0.000 1.141 133 D CA 0.298 54.362 54.000 0.106 0.000 0.875 133 D CB 0.153 41.008 40.800 0.092 0.000 1.192 133 D HN 0.406 nan 8.370 nan 0.000 0.450 134 F N 2.615 122.575 119.950 0.017 0.000 2.163 134 F HA 0.011 4.538 4.527 0.000 0.000 0.297 134 F C 1.803 177.609 175.800 0.010 0.000 1.094 134 F CA 1.127 59.133 58.000 0.010 0.000 1.290 134 F CB 0.069 39.073 39.000 0.007 0.000 1.017 134 F HN 0.517 nan 8.300 nan 0.000 0.483 135 E N -0.468 119.786 120.200 0.090 0.000 2.106 135 E HA -0.209 4.141 4.350 0.000 0.000 0.192 135 E C 2.354 178.897 176.600 -0.095 0.000 0.984 135 E CA 1.373 57.761 56.400 -0.019 0.000 0.806 135 E CB -0.481 29.271 29.700 0.087 0.000 0.750 135 E HN 0.436 nan 8.360 nan 0.000 0.458 136 C N 0.324 119.595 119.300 -0.048 0.000 2.453 136 C HA -0.090 4.371 4.460 0.000 0.000 0.277 136 C C 2.883 177.820 174.990 -0.087 0.000 1.262 136 C CA 1.085 60.077 59.018 -0.043 0.000 1.718 136 C CB -0.786 26.956 27.740 0.003 0.000 2.031 136 C HN 0.501 nan 8.230 nan 0.000 0.480 137 T N 0.305 114.783 114.554 -0.126 0.000 2.777 137 T HA -0.148 4.202 4.350 0.000 0.000 0.266 137 T C 1.808 176.379 174.700 -0.215 0.000 1.040 137 T CA 2.075 64.087 62.100 -0.147 0.000 1.141 137 T CB -0.486 68.298 68.868 -0.141 0.000 0.868 137 T HN 0.576 nan 8.240 nan 0.000 0.444 138 T N 2.027 116.360 114.554 -0.368 0.000 2.684 138 T HA -0.094 4.256 4.350 0.000 0.000 0.267 138 T C 2.328 176.915 174.700 -0.188 0.000 1.036 138 T CA 1.329 63.213 62.100 -0.359 0.000 1.148 138 T CB -0.505 68.051 68.868 -0.519 0.000 0.863 138 T HN 0.439 nan 8.240 nan 0.000 0.436 139 A N 0.570 123.301 122.820 -0.148 0.000 2.014 139 A HA 0.141 4.461 4.320 0.000 0.000 0.218 139 A C 2.252 179.792 177.584 -0.073 0.000 1.163 139 A CA 0.889 52.872 52.037 -0.089 0.000 0.652 139 A CB -0.605 18.356 19.000 -0.066 0.000 0.808 139 A HN 0.474 nan 8.150 nan 0.000 0.449 140 L N -0.869 120.309 121.223 -0.076 0.000 2.109 140 L HA -0.094 4.246 4.340 0.000 0.000 0.207 140 L C 2.444 179.278 176.870 -0.060 0.000 1.086 140 L CA 0.675 55.481 54.840 -0.057 0.000 0.760 140 L CB -0.373 41.659 42.059 -0.046 0.000 0.910 140 L HN 0.220 nan 8.230 nan 0.000 0.437 141 V N -0.184 119.685 119.914 -0.076 0.000 2.358 141 V HA -0.245 3.875 4.120 0.000 0.000 0.246 141 V C 2.288 178.344 176.094 -0.064 0.000 1.047 141 V CA 1.707 63.966 62.300 -0.069 0.000 1.035 141 V CB -0.379 31.396 31.823 -0.081 0.000 0.658 141 V HN 0.441 nan 8.190 nan 0.000 0.452 142 E N 0.076 120.235 120.200 -0.069 0.000 2.152 142 E HA -0.101 4.249 4.350 0.000 0.000 0.192 142 E C 2.275 178.843 176.600 -0.052 0.000 0.983 142 E CA 1.083 57.449 56.400 -0.057 0.000 0.818 142 E CB -0.238 29.429 29.700 -0.056 0.000 0.758 142 E HN 0.599 nan 8.360 nan 0.000 0.467 143 A N 1.299 124.087 122.820 -0.054 0.000 1.929 143 A HA 0.002 4.322 4.320 0.000 0.000 0.216 143 A C 2.339 179.887 177.584 -0.061 0.000 1.176 143 A CA 1.329 53.334 52.037 -0.053 0.000 0.628 143 A CB -0.374 18.596 19.000 -0.049 0.000 0.816 143 A HN 0.272 nan 8.150 nan 0.000 0.444 144 A N -0.118 122.667 122.820 -0.058 0.000 1.969 144 A HA -0.115 4.205 4.320 0.000 0.000 0.218 144 A C 2.060 179.605 177.584 -0.064 0.000 1.169 144 A CA 1.981 53.981 52.037 -0.061 0.000 0.635 144 A CB -0.351 18.620 19.000 -0.049 0.000 0.810 144 A HN 0.497 nan 8.150 nan 0.000 0.445 145 K N 0.328 120.694 120.400 -0.057 0.000 2.217 145 K HA -0.081 4.239 4.320 0.000 0.000 0.202 145 K C 2.175 178.744 176.600 -0.052 0.000 1.051 145 K CA 1.420 57.676 56.287 -0.051 0.000 0.952 145 K CB -0.172 32.302 32.500 -0.044 0.000 0.736 145 K HN 0.529 nan 8.250 nan 0.000 0.453 146 S N 0.577 116.243 115.700 -0.056 0.000 2.387 146 S HA -0.124 4.346 4.470 0.000 0.000 0.226 146 S C 1.792 176.350 174.600 -0.069 0.000 1.026 146 S CA 0.981 59.148 58.200 -0.055 0.000 0.972 146 S CB -0.410 62.759 63.200 -0.051 0.000 0.814 146 S HN 0.473 nan 8.310 nan 0.000 0.477 147 I N -1.472 119.039 120.570 -0.097 0.000 3.883 147 I HA 0.568 4.738 4.170 0.000 0.000 0.326 147 I C 1.221 177.253 176.117 -0.141 0.000 1.283 147 I CA 0.398 61.612 61.300 -0.142 0.000 1.161 147 I CB -0.166 37.702 38.000 -0.220 0.000 1.012 147 I HN 0.333 nan 8.210 nan 0.000 0.421 148 G N 1.365 110.112 108.800 -0.089 0.000 2.198 148 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 148 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 148 G C 0.416 175.299 174.900 -0.030 0.000 1.025 148 G CA 0.112 45.180 45.100 -0.053 0.000 0.769 148 G HN 1.017 nan 8.290 nan 0.000 0.507 149 A N 0.122 122.917 122.820 -0.041 0.000 2.386 149 A HA 0.743 5.063 4.320 0.000 0.000 0.248 149 A C 1.057 178.636 177.584 -0.009 0.000 1.082 149 A CA 0.858 52.914 52.037 0.031 0.000 0.789 149 A CB 0.316 19.348 19.000 0.053 0.000 1.025 149 A HN 1.827 nan 8.150 nan 0.000 0.490 150 T N 0.181 114.731 114.554 -0.008 0.000 2.794 150 T HA 0.544 4.895 4.350 0.000 0.000 0.296 150 T C -0.036 174.561 174.700 -0.173 0.000 0.949 150 T CA -0.204 61.844 62.100 -0.085 0.000 1.101 150 T CB 0.393 69.226 68.868 -0.059 0.000 0.905 150 T HN 0.517 nan 8.240 nan 0.000 0.516 151 T N 3.804 118.194 114.554 -0.274 0.000 2.861 151 T HA 0.421 4.772 4.350 0.000 0.000 0.287 151 T C -0.773 173.672 174.700 -0.425 0.000 1.003 151 T CA -0.790 61.163 62.100 -0.246 0.000 0.977 151 T CB 0.896 69.696 68.868 -0.113 0.000 0.996 151 T HN 0.708 nan 8.240 nan 0.000 0.448 152 H N 1.047 120.131 119.070 0.024 0.000 2.495 152 H HA 0.576 5.132 4.556 0.000 0.000 0.348 152 H C -0.938 174.400 175.328 0.016 0.000 1.113 152 H CA -0.593 55.475 56.048 0.035 0.000 1.195 152 H CB 1.842 31.632 29.762 0.047 0.000 1.521 152 H HN 0.256 nan 8.280 nan 0.000 0.509 153 V N 2.511 122.495 119.914 0.117 0.000 2.409 153 V HA 0.658 4.778 4.120 0.000 0.000 0.291 153 V C 0.500 176.630 176.094 0.060 0.000 1.020 153 V CA -0.122 62.213 62.300 0.059 0.000 0.848 153 V CB 1.272 33.109 31.823 0.025 0.000 0.990 153 V HN 1.111 nan 8.190 nan 0.000 0.430 154 G N 3.556 112.380 108.800 0.039 0.000 2.392 154 G HA2 0.397 4.357 3.960 0.000 0.000 0.260 154 G HA3 0.397 4.357 3.960 0.000 0.000 0.260 154 G C -1.432 173.468 174.900 0.000 0.000 1.226 154 G CA -0.381 44.734 45.100 0.026 0.000 0.913 154 G HN 0.481 nan 8.290 nan 0.000 0.483 155 V N 0.723 120.628 119.914 -0.016 0.000 2.567 155 V HA 0.665 4.785 4.120 0.000 0.000 0.289 155 V C 0.258 176.302 176.094 -0.084 0.000 1.049 155 V CA -0.160 62.111 62.300 -0.048 0.000 0.969 155 V CB 1.383 33.174 31.823 -0.054 0.000 0.995 155 V HN 0.756 nan 8.190 nan 0.000 0.471 156 T N 3.393 117.884 114.554 -0.104 0.000 2.829 156 T HA 0.652 5.003 4.350 0.000 0.000 0.280 156 T C -0.079 174.501 174.700 -0.201 0.000 0.999 156 T CA -0.272 61.749 62.100 -0.131 0.000 0.983 156 T CB 1.618 70.442 68.868 -0.074 0.000 0.968 156 T HN 0.927 nan 8.240 nan 0.000 0.446 157 A N 2.301 124.952 122.820 -0.281 0.000 2.276 157 A HA 0.634 4.954 4.320 0.000 0.000 0.300 157 A C 0.305 177.846 177.584 -0.072 0.000 1.235 157 A CA -0.458 51.379 52.037 -0.334 0.000 0.867 157 A CB 0.417 19.050 19.000 -0.611 0.000 1.137 157 A HN 0.632 nan 8.150 nan 0.000 0.527 158 S N 2.053 117.724 115.700 -0.049 0.000 2.566 158 S HA 0.564 5.035 4.470 0.000 0.000 0.324 158 S C -0.312 174.314 174.600 0.042 0.000 1.081 158 S CA -0.335 57.873 58.200 0.013 0.000 1.105 158 S CB 0.542 63.739 63.200 -0.006 0.000 0.981 158 S HN 1.004 nan 8.310 nan 0.000 0.464 159 S N 3.269 118.994 115.700 0.042 0.000 2.503 159 S HA 0.396 4.866 4.470 0.000 0.000 0.301 159 S C 0.255 174.844 174.600 -0.019 0.000 1.087 159 S CA -0.613 57.590 58.200 0.005 0.000 1.042 159 S CB 1.337 64.478 63.200 -0.098 0.000 1.043 159 S HN 0.715 nan 8.310 nan 0.000 0.489 160 D N 2.019 122.413 120.400 -0.010 0.000 2.347 160 D HA 0.100 4.740 4.640 0.000 0.000 0.215 160 D C 0.728 177.014 176.300 -0.024 0.000 0.976 160 D CA 0.861 54.859 54.000 -0.004 0.000 0.884 160 D CB 0.207 41.020 40.800 0.022 0.000 0.915 160 D HN 0.708 nan 8.370 nan 0.000 0.526 161 T N -3.521 110.984 114.554 -0.083 0.000 2.908 161 T HA 0.267 4.617 4.350 0.000 0.000 0.290 161 T C 0.620 175.254 174.700 -0.109 0.000 1.034 161 T CA -0.868 61.194 62.100 -0.064 0.000 1.010 161 T CB 1.356 70.172 68.868 -0.086 0.000 1.068 161 T HN -0.159 nan 8.240 nan 0.000 0.481 162 F N 0.411 120.223 119.950 -0.230 0.000 2.325 162 F HA 0.158 4.685 4.527 0.000 0.000 0.299 162 F C 0.961 176.433 175.800 -0.547 0.000 1.090 162 F CA 0.798 58.544 58.000 -0.423 0.000 1.392 162 F CB -0.180 38.489 39.000 -0.550 0.000 1.053 162 F HN 0.718 nan 8.300 nan 0.000 0.521 163 Y N 0.056 120.285 120.300 -0.118 0.000 2.435 163 Y HA 0.147 4.697 4.550 0.000 0.000 0.251 163 Y C -0.476 175.242 175.900 -0.303 0.000 1.077 163 Y CA 0.249 58.242 58.100 -0.178 0.000 1.243 163 Y CB -1.661 36.784 38.460 -0.026 0.000 1.107 163 Y HN -0.256 nan 8.280 nan 0.000 0.496 164 P HA -0.100 nan 4.420 nan 0.000 0.217 164 P C 1.446 178.459 177.300 -0.478 0.000 1.150 164 P CA 2.161 65.117 63.100 -0.241 0.000 0.832 164 P CB -0.236 31.379 31.700 -0.142 0.000 0.787 165 G N -0.073 108.328 108.800 -0.664 0.000 2.471 165 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 165 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 165 G C 1.287 175.759 174.900 -0.714 0.000 1.125 165 G CA 0.252 44.703 45.100 -1.081 0.000 0.775 165 G HN 0.371 nan 8.290 nan 0.000 0.548 166 Q N -0.271 119.078 119.800 -0.752 0.000 2.189 166 Q HA 0.202 4.542 4.340 0.000 0.000 0.221 166 Q C -0.127 175.543 176.000 -0.550 0.000 0.848 166 Q CA -0.335 54.763 55.803 -1.175 0.000 1.007 166 Q CB 0.415 28.355 28.738 -1.330 0.000 1.116 166 Q HN 0.532 nan 8.270 nan 0.000 0.481 167 E N 1.935 121.953 120.200 -0.304 0.000 2.149 167 E HA -0.247 4.103 4.350 0.000 0.000 0.191 167 E C -0.864 175.611 176.600 -0.208 0.000 1.384 167 E CA 0.269 56.545 56.400 -0.207 0.000 0.698 167 E CB -0.317 29.408 29.700 0.042 0.000 1.086 167 E HN 0.345 nan 8.360 nan 0.000 0.338 168 R N 0.440 120.787 120.500 -0.256 0.000 2.254 168 R HA 0.171 4.512 4.340 0.000 0.000 0.318 168 R C 0.233 176.435 176.300 -0.165 0.000 1.031 168 R CA -0.188 55.854 56.100 -0.096 0.000 0.905 168 R CB 0.529 30.835 30.300 0.009 0.000 1.050 168 R HN 0.242 nan 8.270 nan 0.000 0.456 169 Y N -0.281 120.045 120.300 0.044 0.000 2.449 169 Y HA 0.021 4.571 4.550 0.000 0.000 0.254 169 Y C 0.729 176.642 175.900 0.022 0.000 1.140 169 Y CA -0.075 58.042 58.100 0.029 0.000 1.272 169 Y CB 0.498 38.968 38.460 0.017 0.000 1.114 169 Y HN 0.515 nan 8.280 nan 0.000 0.525 170 D N 1.454 121.952 120.400 0.163 0.000 2.619 170 D HA 0.127 4.767 4.640 0.000 0.000 0.224 170 D C -0.058 176.271 176.300 0.049 0.000 1.133 170 D CA 0.107 54.171 54.000 0.107 0.000 1.017 170 D CB -0.175 40.694 40.800 0.117 0.000 1.077 170 D HN 0.215 nan 8.370 nan 0.000 0.503 171 T N -1.995 112.558 114.554 -0.000 0.000 2.804 171 T HA 0.160 4.510 4.350 0.000 0.000 0.290 171 T C 0.928 175.607 174.700 -0.036 0.000 1.099 171 T CA -0.841 61.208 62.100 -0.084 0.000 1.011 171 T CB 0.406 69.193 68.868 -0.136 0.000 1.291 171 T HN 0.137 nan 8.240 nan 0.000 0.523 172 Y N 1.562 121.785 120.300 -0.128 0.000 2.081 172 Y HA -0.188 4.362 4.550 0.000 0.000 0.280 172 Y C 2.750 178.624 175.900 -0.044 0.000 1.163 172 Y CA 2.851 60.903 58.100 -0.079 0.000 1.135 172 Y CB -0.374 38.034 38.460 -0.087 0.000 0.970 172 Y HN 0.740 nan 8.280 nan 0.000 0.498 173 S N -1.166 114.408 115.700 -0.210 0.000 2.425 173 S HA 0.157 4.627 4.470 0.000 0.000 0.225 173 S C 1.884 176.403 174.600 -0.135 0.000 1.024 173 S CA 0.660 58.715 58.200 -0.241 0.000 0.951 173 S CB -0.394 62.781 63.200 -0.042 0.000 0.796 173 S HN 1.049 nan 8.310 nan 0.000 0.498 174 G N 2.118 110.882 108.800 -0.060 0.000 2.162 174 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 174 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 174 G C 0.058 175.029 174.900 0.119 0.000 0.976 174 G CA 0.429 45.545 45.100 0.027 0.000 0.655 174 G HN 1.005 nan 8.290 nan 0.000 0.533 175 R N -1.192 119.343 120.500 0.058 0.000 2.854 175 R HA 0.802 5.143 4.340 0.000 0.000 0.271 175 R C -1.328 174.963 176.300 -0.015 0.000 0.996 175 R CA -0.895 55.263 56.100 0.096 0.000 0.961 175 R CB 2.155 32.502 30.300 0.077 0.000 1.182 175 R HN 0.262 nan 8.270 nan 0.000 0.479 176 V N 2.589 122.500 119.914 -0.004 0.000 2.444 176 V HA 0.200 4.320 4.120 0.000 0.000 0.294 176 V C 0.244 176.386 176.094 0.080 0.000 1.022 176 V CA -0.997 61.270 62.300 -0.054 0.000 0.850 176 V CB 1.653 33.330 31.823 -0.244 0.000 0.992 176 V HN 0.689 nan 8.190 nan 0.000 0.426 177 V N 6.180 126.161 119.914 0.112 0.000 2.975 177 V HA -0.056 4.065 4.120 0.000 0.000 0.300 177 V C 1.952 178.143 176.094 0.161 0.000 1.186 177 V CA 1.007 63.395 62.300 0.147 0.000 1.311 177 V CB 0.695 32.632 31.823 0.190 0.000 0.917 177 V HN 1.005 nan 8.190 nan 0.000 0.512 178 R N 3.321 123.893 120.500 0.120 0.000 2.103 178 R HA -0.247 4.093 4.340 0.000 0.000 0.242 178 R C 1.975 178.315 176.300 0.067 0.000 1.142 178 R CA 2.667 58.819 56.100 0.087 0.000 0.960 178 R CB -0.563 29.776 30.300 0.065 0.000 0.858 178 R HN 1.007 nan 8.270 nan 0.000 0.439 179 H N -0.749 118.300 119.070 -0.035 0.000 2.387 179 H HA -0.144 4.412 4.556 0.001 0.000 0.299 179 H C 1.032 176.173 175.328 -0.311 0.000 1.099 179 H CA 2.330 58.260 56.048 -0.197 0.000 1.315 179 H CB -0.197 29.396 29.762 -0.281 0.000 1.380 179 H HN 0.258 nan 8.280 nan 0.000 0.513 180 F N 0.019 119.969 119.950 0.001 0.000 2.695 180 F HA 0.223 4.750 4.527 0.001 0.000 0.303 180 F C 0.837 176.613 175.800 -0.040 0.000 1.091 180 F CA -0.232 57.742 58.000 -0.043 0.000 1.300 180 F CB 0.334 39.354 39.000 0.034 0.000 1.071 180 F HN -0.155 nan 8.300 nan 0.000 0.578 181 K N 0.730 121.192 120.400 0.103 0.000 2.383 181 K HA 0.229 4.550 4.320 0.000 0.000 0.286 181 K C 1.106 177.726 176.600 0.033 0.000 1.051 181 K CA 0.775 57.128 56.287 0.110 0.000 0.974 181 K CB 0.556 33.115 32.500 0.099 0.000 0.968 181 K HN 0.389 nan 8.250 nan 0.000 0.475 182 G N 2.032 110.872 108.800 0.067 0.000 2.162 182 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 182 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 182 G C 0.913 175.752 174.900 -0.102 0.000 0.976 182 G CA 0.963 46.056 45.100 -0.011 0.000 0.655 182 G HN 0.684 nan 8.290 nan 0.000 0.533 183 S N -0.618 115.025 115.700 -0.094 0.000 2.371 183 S HA 0.025 4.495 4.470 0.000 0.000 0.224 183 S C 2.296 176.691 174.600 -0.341 0.000 1.029 183 S CA 1.646 59.657 58.200 -0.316 0.000 0.978 183 S CB -0.313 62.846 63.200 -0.067 0.000 0.833 183 S HN 0.777 nan 8.310 nan 0.000 0.466 184 M N 1.599 121.239 119.600 0.066 0.000 2.082 184 M HA -0.190 4.290 4.480 0.000 0.000 0.258 184 M C 2.306 178.627 176.300 0.034 0.000 1.069 184 M CA 2.162 57.581 55.300 0.198 0.000 1.102 184 M CB -0.362 32.404 32.600 0.277 0.000 1.336 184 M HN 0.450 nan 8.290 nan 0.000 0.404 185 E N -0.222 119.965 120.200 -0.021 0.000 2.070 185 E HA -0.246 4.105 4.350 0.000 0.000 0.197 185 E C 1.982 178.528 176.600 -0.089 0.000 1.004 185 E CA 1.610 57.985 56.400 -0.040 0.000 0.805 185 E CB -0.065 29.609 29.700 -0.044 0.000 0.744 185 E HN 0.559 nan 8.360 nan 0.000 0.451 186 E N -0.355 119.710 120.200 -0.226 0.000 2.058 186 E HA -0.201 4.149 4.350 0.000 0.000 0.194 186 E C 1.896 178.416 176.600 -0.134 0.000 0.997 186 E CA 1.264 57.490 56.400 -0.290 0.000 0.801 186 E CB -0.277 29.075 29.700 -0.581 0.000 0.746 186 E HN 0.494 nan 8.360 nan 0.000 0.450 187 W N 1.221 122.510 121.300 -0.018 0.000 2.402 187 W HA -0.134 4.526 4.660 0.000 0.000 0.286 187 W C 2.523 179.003 176.519 -0.066 0.000 1.221 187 W CA 0.042 57.355 57.345 -0.054 0.000 1.257 187 W CB -0.188 29.205 29.460 -0.111 0.000 1.120 187 W HN 0.153 nan 8.180 nan 0.000 0.551 188 Q N 0.424 120.308 119.800 0.140 0.000 2.084 188 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 188 Q C 2.494 178.530 176.000 0.059 0.000 0.978 188 Q CA 1.825 57.669 55.803 0.068 0.000 0.844 188 Q CB -0.496 28.265 28.738 0.038 0.000 0.898 188 Q HN 0.324 nan 8.270 nan 0.000 0.426 189 A N 0.193 123.040 122.820 0.046 0.000 2.016 189 A HA -0.053 4.267 4.320 0.000 0.000 0.217 189 A C 1.790 179.405 177.584 0.052 0.000 1.162 189 A CA 0.779 52.836 52.037 0.034 0.000 0.662 189 A CB -0.225 18.779 19.000 0.007 0.000 0.812 189 A HN 0.283 nan 8.150 nan 0.000 0.450 190 M N -0.866 118.788 119.600 0.089 0.000 2.618 190 M HA 0.142 4.622 4.480 0.000 0.000 0.240 190 M C 1.295 177.647 176.300 0.087 0.000 1.123 190 M CA 0.773 56.137 55.300 0.107 0.000 1.060 190 M CB 0.110 32.824 32.600 0.190 0.000 1.535 190 M HN 0.601 nan 8.290 nan 0.000 0.507 191 G N 0.586 109.430 108.800 0.074 0.000 2.143 191 G HA2 -0.208 3.753 3.960 0.000 0.000 0.249 191 G HA3 -0.208 3.753 3.960 0.000 0.000 0.249 191 G C 0.072 174.995 174.900 0.038 0.000 0.981 191 G CA -0.175 44.960 45.100 0.058 0.000 0.665 191 G HN 0.323 nan 8.290 nan 0.000 0.528 192 V N 1.625 121.559 119.914 0.032 0.000 2.655 192 V HA 0.214 4.335 4.120 0.000 0.000 0.300 192 V C 1.845 177.893 176.094 -0.076 0.000 1.044 192 V CA 1.038 63.314 62.300 -0.039 0.000 1.095 192 V CB 1.259 33.035 31.823 -0.079 0.000 0.952 192 V HN 0.393 nan 8.190 nan 0.000 0.485 193 M N 3.104 122.643 119.600 -0.101 0.000 2.287 193 M HA 0.124 4.605 4.480 0.000 0.000 0.266 193 M C 0.612 176.816 176.300 -0.160 0.000 1.079 193 M CA 0.991 56.218 55.300 -0.123 0.000 1.146 193 M CB 0.011 32.559 32.600 -0.087 0.000 1.374 193 M HN 0.946 nan 8.290 nan 0.000 0.435 194 N N -1.414 117.174 118.700 -0.186 0.000 2.961 194 N HA 0.161 4.901 4.740 0.000 0.000 0.245 194 N C -2.025 173.347 175.510 -0.229 0.000 1.404 194 N CA -0.646 52.301 53.050 -0.171 0.000 0.880 194 N CB 1.208 39.646 38.487 -0.081 0.000 1.461 194 N HN 0.021 nan 8.380 nan 0.000 0.510 195 Y N -0.123 120.134 120.300 -0.072 0.000 2.341 195 Y HA 0.378 4.929 4.550 0.000 0.000 0.337 195 Y C 0.417 176.272 175.900 -0.075 0.000 1.014 195 Y CA -0.327 57.719 58.100 -0.090 0.000 1.111 195 Y CB 1.537 39.925 38.460 -0.121 0.000 1.194 195 Y HN 0.739 nan 8.280 nan 0.000 0.462 196 E N 0.687 120.954 120.200 0.113 0.000 2.390 196 E HA 0.523 4.873 4.350 0.000 0.000 0.242 196 E C -0.766 175.865 176.600 0.052 0.000 0.907 196 E CA -0.764 55.677 56.400 0.068 0.000 0.884 196 E CB 1.213 30.939 29.700 0.043 0.000 1.788 196 E HN 0.517 nan 8.360 nan 0.000 0.427 197 M N -0.829 118.795 119.600 0.039 0.000 2.268 197 M HA 0.308 4.788 4.480 0.000 0.000 0.355 197 M C -0.120 176.191 176.300 0.018 0.000 0.938 197 M CA 0.215 55.531 55.300 0.028 0.000 1.025 197 M CB 0.781 33.403 32.600 0.036 0.000 1.773 197 M HN 0.473 nan 8.290 nan 0.000 0.613 198 E N -0.474 119.735 120.200 0.015 0.000 2.571 198 E HA 0.085 4.435 4.350 0.000 0.000 0.222 198 E C 1.714 178.311 176.600 -0.004 0.000 0.904 198 E CA 0.480 56.884 56.400 0.006 0.000 1.157 198 E CB 0.452 30.157 29.700 0.009 0.000 1.158 198 E HN 0.303 nan 8.360 nan 0.000 0.540 199 S N 0.477 116.176 115.700 -0.002 0.000 2.428 199 S HA 0.020 4.490 4.470 0.000 0.000 0.230 199 S C 2.146 176.740 174.600 -0.010 0.000 1.014 199 S CA 0.715 58.911 58.200 -0.008 0.000 0.957 199 S CB -0.056 63.141 63.200 -0.005 0.000 0.784 199 S HN 0.214 nan 8.310 nan 0.000 0.499 200 A N 1.691 124.509 122.820 -0.003 0.000 1.930 200 A HA 0.016 4.336 4.320 0.000 0.000 0.217 200 A C 2.366 179.956 177.584 0.010 0.000 1.175 200 A CA 1.925 53.968 52.037 0.010 0.000 0.627 200 A CB -1.446 17.566 19.000 0.019 0.000 0.815 200 A HN 0.557 nan 8.150 nan 0.000 0.443 201 T N -0.021 114.530 114.554 -0.006 0.000 2.732 201 T HA -0.074 4.276 4.350 0.000 0.000 0.261 201 T C 1.874 176.502 174.700 -0.120 0.000 1.040 201 T CA 1.374 63.457 62.100 -0.028 0.000 1.145 201 T CB -0.410 68.450 68.868 -0.014 0.000 0.866 201 T HN 0.319 nan 8.240 nan 0.000 0.427 202 L N 1.355 122.511 121.223 -0.111 0.000 1.970 202 L HA -0.034 4.307 4.340 0.000 0.000 0.212 202 L C 2.220 179.000 176.870 -0.151 0.000 1.071 202 L CA 1.767 56.509 54.840 -0.164 0.000 0.751 202 L CB -0.861 41.138 42.059 -0.100 0.000 0.889 202 L HN 0.244 nan 8.230 nan 0.000 0.432 203 L N -1.275 119.909 121.223 -0.066 0.000 2.046 203 L HA -0.204 4.136 4.340 0.000 0.000 0.208 203 L C 2.365 179.236 176.870 0.002 0.000 1.077 203 L CA 1.748 56.578 54.840 -0.017 0.000 0.747 203 L CB -1.231 40.839 42.059 0.017 0.000 0.896 203 L HN 0.332 nan 8.230 nan 0.000 0.432 204 T N 0.571 115.125 114.554 -0.001 0.000 2.737 204 T HA -0.203 4.147 4.350 0.000 0.000 0.265 204 T C 1.873 176.483 174.700 -0.150 0.000 1.038 204 T CA 1.876 63.996 62.100 0.032 0.000 1.144 204 T CB -0.230 68.681 68.868 0.071 0.000 0.866 204 T HN 0.450 nan 8.240 nan 0.000 0.434 205 M N 0.149 119.532 119.600 -0.362 0.000 2.229 205 M HA -0.020 4.460 4.480 0.000 0.000 0.264 205 M C 2.217 178.250 176.300 -0.445 0.000 1.063 205 M CA 1.511 56.359 55.300 -0.754 0.000 1.114 205 M CB -1.027 30.662 32.600 -1.519 0.000 1.387 205 M HN 0.186 nan 8.290 nan 0.000 0.420 206 C N 1.345 120.475 119.300 -0.285 0.000 2.500 206 C HA 0.194 4.654 4.460 0.000 0.000 0.279 206 C C 3.260 178.232 174.990 -0.031 0.000 1.288 206 C CA 0.952 59.883 59.018 -0.146 0.000 1.710 206 C CB -1.078 26.606 27.740 -0.093 0.000 2.052 206 C HN 0.760 nan 8.230 nan 0.000 0.488 207 A N 0.955 123.795 122.820 0.034 0.000 2.076 207 A HA -0.134 4.186 4.320 0.000 0.000 0.220 207 A C 2.107 179.790 177.584 0.166 0.000 1.160 207 A CA 2.136 54.272 52.037 0.166 0.000 0.653 207 A CB -0.542 18.650 19.000 0.319 0.000 0.801 207 A HN 0.727 nan 8.150 nan 0.000 0.455 208 S N -2.153 113.509 115.700 -0.063 0.000 2.540 208 S HA 0.198 4.668 4.470 0.000 0.000 0.218 208 S C 0.870 175.415 174.600 -0.092 0.000 0.977 208 S CA 0.173 58.237 58.200 -0.226 0.000 0.918 208 S CB 0.103 62.969 63.200 -0.557 0.000 0.806 208 S HN 0.631 nan 8.310 nan 0.000 0.496 209 Q N 0.246 120.020 119.800 -0.044 0.000 2.057 209 Q HA 0.360 4.700 4.340 0.000 0.000 0.216 209 Q C 0.649 176.662 176.000 0.022 0.000 0.788 209 Q CA 0.069 55.866 55.803 -0.011 0.000 1.053 209 Q CB 1.166 29.887 28.738 -0.029 0.000 1.210 209 Q HN 0.608 nan 8.270 nan 0.000 0.455 210 G N 1.449 110.273 108.800 0.040 0.000 2.147 210 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 210 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 210 G C -0.147 174.795 174.900 0.070 0.000 1.005 210 G CA 0.043 45.177 45.100 0.057 0.000 0.713 210 G HN 0.244 nan 8.290 nan 0.000 0.515 211 L N -0.055 121.215 121.223 0.078 0.000 2.325 211 L HA 0.621 4.961 4.340 0.000 0.000 0.278 211 L C 0.957 177.907 176.870 0.133 0.000 1.023 211 L CA -1.106 53.814 54.840 0.133 0.000 0.811 211 L CB 1.332 43.500 42.059 0.181 0.000 1.249 211 L HN 0.055 nan 8.230 nan 0.000 0.431 212 R N 2.120 122.708 120.500 0.148 0.000 2.308 212 R HA 0.732 5.073 4.340 0.000 0.000 0.305 212 R C -0.569 175.832 176.300 0.168 0.000 1.053 212 R CA -0.388 55.786 56.100 0.124 0.000 0.957 212 R CB 1.351 31.701 30.300 0.084 0.000 1.022 212 R HN 0.723 nan 8.270 nan 0.000 0.461 213 A N 1.462 124.356 122.820 0.125 0.000 2.475 213 A HA 0.836 5.157 4.320 0.000 0.000 0.301 213 A C -0.759 176.867 177.584 0.071 0.000 1.059 213 A CA -0.652 51.458 52.037 0.122 0.000 0.710 213 A CB 2.293 21.346 19.000 0.088 0.000 1.288 213 A HN 0.756 nan 8.150 nan 0.000 0.408 214 G N 0.434 109.272 108.800 0.062 0.000 2.690 214 G HA2 0.616 4.576 3.960 0.000 0.000 0.293 214 G HA3 0.616 4.576 3.960 0.000 0.000 0.293 214 G C -1.335 173.583 174.900 0.029 0.000 1.399 214 G CA -0.435 44.683 45.100 0.030 0.000 0.890 214 G HN 0.570 nan 8.290 nan 0.000 0.485 215 M N 1.431 121.040 119.600 0.014 0.000 2.326 215 M HA 0.565 5.045 4.480 0.000 0.000 0.292 215 M C -1.546 174.758 176.300 0.008 0.000 1.081 215 M CA -0.819 54.490 55.300 0.014 0.000 0.919 215 M CB 1.909 34.516 32.600 0.010 0.000 1.634 215 M HN 0.486 nan 8.290 nan 0.000 0.451 216 V N 3.127 123.047 119.914 0.011 0.000 2.888 216 V HA 0.983 5.103 4.120 0.000 0.000 0.309 216 V C -1.580 174.523 176.094 0.016 0.000 1.114 216 V CA -0.243 62.063 62.300 0.010 0.000 0.940 216 V CB 2.012 33.837 31.823 0.004 0.000 1.021 216 V HN 1.004 nan 8.190 nan 0.000 0.426 217 A N 3.867 126.699 122.820 0.020 0.000 2.539 217 A HA 0.938 5.258 4.320 0.000 0.000 0.296 217 A C -0.216 177.386 177.584 0.030 0.000 1.073 217 A CA -0.156 51.895 52.037 0.023 0.000 0.700 217 A CB 1.902 20.915 19.000 0.021 0.000 1.296 217 A HN 1.601 nan 8.150 nan 0.000 0.405 218 G N -0.118 108.700 108.800 0.029 0.000 2.367 218 G HA2 0.531 4.491 3.960 0.000 0.000 0.314 218 G HA3 0.531 4.491 3.960 0.000 0.000 0.314 218 G C -0.614 174.301 174.900 0.025 0.000 1.130 218 G CA -0.381 44.739 45.100 0.032 0.000 0.864 218 G HN 0.911 nan 8.290 nan 0.000 0.486 219 V N 3.440 123.369 119.914 0.025 0.000 2.408 219 V HA 0.136 4.256 4.120 0.000 0.000 0.267 219 V C 1.331 177.431 176.094 0.010 0.000 1.047 219 V CA -0.132 62.178 62.300 0.016 0.000 0.937 219 V CB 0.776 32.607 31.823 0.012 0.000 0.999 219 V HN 0.768 nan 8.190 nan 0.000 0.472 220 I N 3.101 123.680 120.570 0.014 0.000 3.854 220 I HA 0.458 4.628 4.170 0.000 0.000 0.312 220 I C 0.360 176.486 176.117 0.016 0.000 1.273 220 I CA 0.469 61.777 61.300 0.013 0.000 1.298 220 I CB 0.904 38.916 38.000 0.020 0.000 1.071 220 I HN 0.423 nan 8.210 nan 0.000 0.428 221 V N 1.150 121.074 119.914 0.016 0.000 3.048 221 V HA 0.384 4.505 4.120 0.000 0.000 0.303 221 V C -1.749 174.347 176.094 0.002 0.000 1.214 221 V CA -0.575 61.733 62.300 0.014 0.000 0.984 221 V CB 2.464 34.303 31.823 0.027 0.000 1.054 221 V HN 0.381 nan 8.190 nan 0.000 0.430 222 N N 3.807 122.505 118.700 -0.003 0.000 2.425 222 N HA 0.398 5.138 4.740 0.000 0.000 0.268 222 N C 0.849 176.360 175.510 0.002 0.000 0.991 222 N CA -0.665 52.376 53.050 -0.014 0.000 0.931 222 N CB 1.059 39.530 38.487 -0.027 0.000 1.130 222 N HN 0.507 nan 8.380 nan 0.000 0.493 223 R N 0.887 121.392 120.500 0.009 0.000 2.285 223 R HA -0.060 4.280 4.340 0.000 0.000 0.213 223 R C 1.266 177.584 176.300 0.030 0.000 1.068 223 R CA 0.981 57.099 56.100 0.029 0.000 1.004 223 R CB -0.793 29.545 30.300 0.063 0.000 0.873 223 R HN 0.719 nan 8.270 nan 0.000 0.467 224 T N -3.119 111.444 114.554 0.015 0.000 3.118 224 T HA -0.006 4.344 4.350 0.000 0.000 0.260 224 T C 1.534 176.243 174.700 0.015 0.000 1.139 224 T CA 0.662 62.772 62.100 0.015 0.000 1.085 224 T CB 0.270 69.141 68.868 0.005 0.000 0.934 224 T HN 0.087 nan 8.240 nan 0.000 0.518 225 Q N 0.341 120.150 119.800 0.015 0.000 2.530 225 Q HA 0.394 4.734 4.340 0.000 0.000 0.198 225 Q C 1.059 177.073 176.000 0.024 0.000 0.956 225 Q CA 0.501 56.314 55.803 0.017 0.000 0.870 225 Q CB 0.402 29.148 28.738 0.013 0.000 1.050 225 Q HN 0.529 nan 8.270 nan 0.000 0.604 226 Q N -0.840 118.976 119.800 0.026 0.000 2.427 226 Q HA 0.300 4.640 4.340 0.000 0.000 0.232 226 Q C 0.195 176.218 176.000 0.040 0.000 1.018 226 Q CA -0.258 55.566 55.803 0.034 0.000 0.965 226 Q CB 1.248 30.006 28.738 0.034 0.000 1.232 226 Q HN 0.075 nan 8.270 nan 0.000 0.510 227 E N -0.463 119.766 120.200 0.050 0.000 2.357 227 E HA 0.163 4.513 4.350 0.000 0.000 0.202 227 E C -0.401 176.229 176.600 0.050 0.000 0.855 227 E CA 0.019 56.445 56.400 0.044 0.000 1.048 227 E CB 0.733 30.477 29.700 0.074 0.000 1.037 227 E HN 0.301 nan 8.360 nan 0.000 0.499 228 I N 2.636 123.261 120.570 0.092 0.000 2.353 228 I HA 0.181 4.351 4.170 0.000 0.000 0.293 228 I C -2.114 174.058 176.117 0.092 0.000 0.992 228 I CA -2.330 59.048 61.300 0.130 0.000 1.268 228 I CB 1.067 39.157 38.000 0.150 0.000 1.387 228 I HN -0.055 nan 8.210 nan 0.000 0.478 235 K N 1.553 121.928 120.400 -0.042 0.000 2.504 235 K HA 0.256 4.576 4.320 0.000 0.000 0.199 235 K C 1.308 177.877 176.600 -0.052 0.000 1.028 235 K CA 0.241 56.504 56.287 -0.040 0.000 1.164 235 K CB 0.096 32.580 32.500 -0.027 0.000 0.877 235 K HN 0.496 nan 8.250 nan 0.000 0.508 236 Q N -0.909 118.842 119.800 -0.082 0.000 2.491 236 Q HA -0.011 4.329 4.340 0.000 0.000 0.214 236 Q C 0.440 176.315 176.000 -0.208 0.000 0.970 236 Q CA 0.808 56.539 55.803 -0.119 0.000 0.960 236 Q CB 0.371 29.022 28.738 -0.146 0.000 0.996 236 Q HN 0.206 nan 8.270 nan 0.000 0.524 237 T N -1.189 113.286 114.554 -0.133 0.000 3.056 237 T HA -0.058 4.293 4.350 0.000 0.000 0.241 237 T C 1.326 176.025 174.700 -0.002 0.000 1.006 237 T CA 0.465 62.501 62.100 -0.106 0.000 1.115 237 T CB 0.163 68.983 68.868 -0.080 0.000 0.939 237 T HN 0.389 nan 8.240 nan 0.000 0.462 238 E N 1.224 121.420 120.200 -0.006 0.000 2.118 238 E HA -0.125 4.225 4.350 0.000 0.000 0.195 238 E C 2.181 178.795 176.600 0.024 0.000 0.992 238 E CA 1.307 57.712 56.400 0.008 0.000 0.804 238 E CB -0.138 29.559 29.700 -0.005 0.000 0.741 238 E HN 0.221 nan 8.360 nan 0.000 0.458 239 S N -0.754 114.962 115.700 0.027 0.000 2.356 239 S HA -0.184 4.286 4.470 0.000 0.000 0.223 239 S C 1.710 176.385 174.600 0.125 0.000 1.032 239 S CA 1.201 59.435 58.200 0.056 0.000 1.005 239 S CB -0.387 62.845 63.200 0.055 0.000 0.867 239 S HN 0.489 nan 8.310 nan 0.000 0.449 240 H N -0.080 118.982 119.070 -0.015 0.000 2.353 240 H HA -0.056 4.500 4.556 0.000 0.000 0.300 240 H C 2.337 177.656 175.328 -0.015 0.000 1.090 240 H CA 1.035 57.075 56.048 -0.014 0.000 1.327 240 H CB -0.064 29.691 29.762 -0.011 0.000 1.383 240 H HN 0.471 nan 8.280 nan 0.000 0.508 241 A N 0.400 123.288 122.820 0.113 0.000 1.929 241 A HA -0.076 4.244 4.320 0.000 0.000 0.216 241 A C 2.618 180.215 177.584 0.021 0.000 1.176 241 A CA 0.914 52.981 52.037 0.051 0.000 0.628 241 A CB -0.574 18.451 19.000 0.042 0.000 0.816 241 A HN 0.185 nan 8.150 nan 0.000 0.444 242 V N 0.034 119.960 119.914 0.020 0.000 2.407 242 V HA -0.245 3.875 4.120 0.000 0.000 0.248 242 V C 2.507 178.595 176.094 -0.010 0.000 1.055 242 V CA 2.381 64.681 62.300 -0.001 0.000 1.049 242 V CB -0.567 31.251 31.823 -0.008 0.000 0.662 242 V HN 0.628 nan 8.190 nan 0.000 0.455 243 K N -0.197 120.198 120.400 -0.008 0.000 2.097 243 K HA -0.113 4.207 4.320 0.000 0.000 0.206 243 K C 1.919 178.495 176.600 -0.041 0.000 1.049 243 K CA 1.485 57.754 56.287 -0.031 0.000 0.933 243 K CB -0.205 32.265 32.500 -0.050 0.000 0.717 243 K HN 0.428 nan 8.250 nan 0.000 0.442 244 I N -0.589 119.958 120.570 -0.038 0.000 2.233 244 I HA -0.219 3.951 4.170 0.000 0.000 0.243 244 I C 2.116 178.215 176.117 -0.029 0.000 1.093 244 I CA 0.656 61.932 61.300 -0.040 0.000 1.380 244 I CB -0.128 37.852 38.000 -0.034 0.000 1.067 244 I HN 0.005 nan 8.210 nan 0.000 0.413 245 V N 0.343 120.246 119.914 -0.018 0.000 2.490 245 V HA -0.197 3.923 4.120 0.000 0.000 0.250 245 V C 2.323 178.407 176.094 -0.017 0.000 1.061 245 V CA 1.570 63.862 62.300 -0.014 0.000 1.064 245 V CB 0.154 31.975 31.823 -0.004 0.000 0.670 245 V HN 0.207 nan 8.190 nan 0.000 0.461 246 V N -0.072 119.830 119.914 -0.020 0.000 2.307 246 V HA -0.176 3.944 4.120 0.000 0.000 0.245 246 V C 2.540 178.620 176.094 -0.024 0.000 1.045 246 V CA 2.200 64.487 62.300 -0.021 0.000 1.024 246 V CB -0.593 31.216 31.823 -0.023 0.000 0.651 246 V HN 0.634 nan 8.190 nan 0.000 0.449 247 E N 0.717 120.899 120.200 -0.030 0.000 2.153 247 E HA -0.163 4.188 4.350 0.000 0.000 0.194 247 E C 2.068 178.649 176.600 -0.032 0.000 0.988 247 E CA 1.594 57.974 56.400 -0.032 0.000 0.811 247 E CB -0.413 29.263 29.700 -0.041 0.000 0.746 247 E HN 0.526 nan 8.360 nan 0.000 0.466 248 A N 0.578 123.379 122.820 -0.032 0.000 1.897 248 A HA 0.055 4.375 4.320 0.000 0.000 0.215 248 A C 2.425 179.992 177.584 -0.028 0.000 1.181 248 A CA 1.736 53.754 52.037 -0.033 0.000 0.620 248 A CB -0.892 18.088 19.000 -0.033 0.000 0.821 248 A HN 0.352 nan 8.150 nan 0.000 0.443 249 A N 0.225 123.030 122.820 -0.025 0.000 1.940 249 A HA -0.189 4.132 4.320 0.000 0.000 0.219 249 A C 2.188 179.758 177.584 -0.024 0.000 1.176 249 A CA 1.977 54.000 52.037 -0.025 0.000 0.631 249 A CB -0.484 18.502 19.000 -0.023 0.000 0.814 249 A HN 0.616 nan 8.150 nan 0.000 0.446 250 R N -0.158 120.329 120.500 -0.022 0.000 2.081 250 R HA -0.094 4.247 4.340 0.000 0.000 0.235 250 R C 2.071 178.359 176.300 -0.019 0.000 1.131 250 R CA 1.740 57.828 56.100 -0.020 0.000 0.960 250 R CB -0.308 29.980 30.300 -0.019 0.000 0.856 250 R HN 0.480 nan 8.270 nan 0.000 0.436 251 R N -0.064 120.423 120.500 -0.022 0.000 2.280 251 R HA 0.033 4.373 4.340 0.000 0.000 0.207 251 R C 1.495 177.785 176.300 -0.017 0.000 1.043 251 R CA 0.747 56.836 56.100 -0.020 0.000 1.006 251 R CB 0.024 30.309 30.300 -0.026 0.000 0.885 251 R HN 0.294 nan 8.270 nan 0.000 0.467 252 L N 0.246 121.457 121.223 -0.019 0.000 2.640 252 L HA 0.212 4.552 4.340 0.000 0.000 0.230 252 L C 0.532 177.392 176.870 -0.017 0.000 1.123 252 L CA -0.158 54.672 54.840 -0.016 0.000 0.900 252 L CB 0.278 42.325 42.059 -0.020 0.000 1.146 252 L HN 0.054 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.212 121.223 -0.018 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 253 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502