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 3cue_1_Q DATA FIRST_RESID 6 DATA SEQUENCE QSRSLKAMGE EIWKNKTEKI NTELFTLTYG SIVAQLCQDY ERDFNKVNDH DATA SEQUENCE LYSMGYNIGC RLIEDFLART ALPRCENLVK TSEVLSKCAF KIFLNITPNI DATA SEQUENCE TNWSHNKDTF SLILDENPLA DFVELPMDAM KSLWYSNILC GVLKGSLEMV DATA SEQUENCE QLDCDVWFVS DILRGDSQTE IKVKLNRILK DEIPIGED 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 6 Q CA 0.000 55.801 55.803 -0.002 0.000 1.022 6 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 7 S N 0.575 116.273 115.700 -0.003 0.000 2.400 7 S HA -0.123 4.347 4.470 -0.000 0.000 0.234 7 S C 0.677 175.275 174.600 -0.004 0.000 1.049 7 S CA 1.417 59.615 58.200 -0.003 0.000 1.039 7 S CB 0.108 63.306 63.200 -0.004 0.000 0.856 7 S HN 0.430 nan 8.310 nan 0.000 0.465 8 R N 1.210 121.708 120.500 -0.003 0.000 2.639 8 R HA 0.296 4.636 4.340 -0.000 0.000 0.273 8 R C -0.524 175.776 176.300 -0.001 0.000 1.732 8 R CA -0.125 55.973 56.100 -0.004 0.000 1.586 8 R CB 1.242 31.538 30.300 -0.006 0.000 1.263 8 R HN 0.219 nan 8.270 nan 0.000 0.615 9 S N 0.996 116.696 115.700 -0.000 0.000 2.560 9 S HA -0.028 4.442 4.470 -0.000 0.000 0.276 9 S C 1.392 175.995 174.600 0.004 0.000 1.350 9 S CA -0.438 57.763 58.200 0.001 0.000 1.024 9 S CB 0.540 63.740 63.200 0.000 0.000 0.864 9 S HN 0.489 nan 8.310 nan 0.000 0.536 10 L N 3.704 124.931 121.223 0.008 0.000 2.027 10 L HA 0.042 4.382 4.340 -0.000 0.000 0.206 10 L C 2.459 179.337 176.870 0.012 0.000 1.074 10 L CA 2.061 56.910 54.840 0.014 0.000 0.745 10 L CB -1.013 41.058 42.059 0.019 0.000 0.898 10 L HN 0.874 nan 8.230 nan 0.000 0.433 11 K N -0.947 119.457 120.400 0.007 0.000 2.026 11 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 11 K C 1.991 178.593 176.600 0.003 0.000 1.048 11 K CA 1.386 57.675 56.287 0.004 0.000 0.929 11 K CB -0.183 32.316 32.500 -0.003 0.000 0.713 11 K HN 0.339 nan 8.250 nan 0.000 0.439 12 A N 1.258 124.080 122.820 0.002 0.000 1.933 12 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 12 A C 2.125 179.711 177.584 0.003 0.000 1.175 12 A CA 1.719 53.757 52.037 0.002 0.000 0.628 12 A CB -0.511 18.489 19.000 0.001 0.000 0.814 12 A HN 0.531 nan 8.150 nan 0.000 0.444 13 M N -0.470 119.129 119.600 -0.001 0.000 2.156 13 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 13 M C 2.090 178.382 176.300 -0.013 0.000 1.067 13 M CA 1.688 56.982 55.300 -0.011 0.000 1.131 13 M CB -0.405 32.184 32.600 -0.017 0.000 1.368 13 M HN 0.413 nan 8.290 nan 0.000 0.416 14 G N 0.205 109.004 108.800 -0.001 0.000 2.446 14 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 14 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 14 G C 1.234 176.155 174.900 0.036 0.000 1.168 14 G CA 1.066 46.171 45.100 0.007 0.000 0.771 14 G HN 0.596 nan 8.290 nan 0.000 0.551 15 E N -0.069 120.151 120.200 0.034 0.000 2.072 15 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 15 E C 2.372 179.027 176.600 0.093 0.000 0.982 15 E CA 0.714 57.150 56.400 0.060 0.000 0.803 15 E CB -0.113 29.599 29.700 0.020 0.000 0.755 15 E HN 0.344 nan 8.360 nan 0.000 0.453 16 E N 1.285 121.514 120.200 0.048 0.000 2.118 16 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 16 E C 2.000 178.622 176.600 0.037 0.000 0.992 16 E CA 0.836 57.259 56.400 0.038 0.000 0.804 16 E CB 0.025 29.731 29.700 0.010 0.000 0.741 16 E HN 0.190 nan 8.360 nan 0.000 0.458 17 I N -0.312 120.271 120.570 0.022 0.000 2.179 17 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 17 I C 2.329 178.458 176.117 0.019 0.000 1.088 17 I CA 0.887 62.177 61.300 -0.017 0.000 1.357 17 I CB -1.376 36.574 38.000 -0.082 0.000 1.051 17 I HN 0.274 nan 8.210 nan 0.000 0.409 18 W N 2.414 123.666 121.300 -0.081 0.000 2.355 18 W HA -0.219 4.441 4.660 -0.000 0.000 0.309 18 W C 2.595 179.088 176.519 -0.043 0.000 1.206 18 W CA 1.839 59.147 57.345 -0.063 0.000 1.284 18 W CB 0.008 29.439 29.460 -0.048 0.000 1.145 18 W HN -0.021 nan 8.180 nan 0.000 0.502 19 K N -0.320 120.253 120.400 0.289 0.000 1.979 19 K HA -0.113 4.207 4.320 -0.000 0.000 0.213 19 K C 1.649 178.248 176.600 -0.002 0.000 1.036 19 K CA 1.387 57.779 56.287 0.176 0.000 0.954 19 K CB -0.992 31.638 32.500 0.217 0.000 0.743 19 K HN 0.016 nan 8.250 nan 0.000 0.443 20 N N 1.333 120.039 118.700 0.011 0.000 2.348 20 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 20 N C 0.250 175.726 175.510 -0.057 0.000 1.019 20 N CA 1.043 54.081 53.050 -0.021 0.000 0.880 20 N CB 0.044 38.526 38.487 -0.008 0.000 0.965 20 N HN 0.203 nan 8.380 nan 0.000 0.437 21 K N 0.013 120.363 120.400 -0.083 0.000 2.579 21 K HA 0.194 4.514 4.320 -0.000 0.000 0.257 21 K C -1.796 174.720 176.600 -0.141 0.000 0.950 21 K CA -0.234 55.990 56.287 -0.105 0.000 0.862 21 K CB 1.048 33.503 32.500 -0.075 0.000 1.317 21 K HN 0.143 nan 8.250 nan 0.000 0.436 22 T N 0.392 114.848 114.554 -0.163 0.000 3.163 22 T HA 0.076 4.426 4.350 -0.000 0.000 0.378 22 T C -1.526 173.064 174.700 -0.184 0.000 1.794 22 T CA -1.083 60.916 62.100 -0.168 0.000 1.055 22 T CB 0.592 69.329 68.868 -0.219 0.000 1.792 22 T HN 0.351 nan 8.240 nan 0.000 0.504 23 E N 1.468 121.595 120.200 -0.120 0.000 2.266 23 E HA 0.674 5.024 4.350 -0.000 0.000 0.277 23 E C -0.113 176.419 176.600 -0.114 0.000 1.018 23 E CA -0.603 55.733 56.400 -0.107 0.000 0.840 23 E CB 1.747 31.416 29.700 -0.052 0.000 1.082 23 E HN 0.636 nan 8.360 nan 0.000 0.395 24 K N 1.090 121.414 120.400 -0.126 0.000 2.331 24 K HA 0.686 5.006 4.320 -0.000 0.000 0.238 24 K C -0.543 176.036 176.600 -0.034 0.000 1.058 24 K CA -0.882 55.344 56.287 -0.101 0.000 0.871 24 K CB 1.632 34.023 32.500 -0.182 0.000 1.292 24 K HN 0.188 nan 8.250 nan 0.000 0.470 25 I N 0.074 120.645 120.570 0.001 0.000 3.102 25 I HA 0.134 4.304 4.170 -0.000 0.000 0.310 25 I C -1.002 175.146 176.117 0.051 0.000 1.246 25 I CA -0.770 60.550 61.300 0.033 0.000 0.979 25 I CB 2.241 40.280 38.000 0.065 0.000 1.267 25 I HN 0.608 nan 8.210 nan 0.000 0.451 26 N N 1.055 119.790 118.700 0.057 0.000 2.454 26 N HA 0.001 4.741 4.740 -0.000 0.000 0.260 26 N C 0.745 176.310 175.510 0.090 0.000 1.218 26 N CA 0.362 53.450 53.050 0.063 0.000 0.904 26 N CB 0.736 39.252 38.487 0.048 0.000 1.065 26 N HN 0.629 nan 8.380 nan 0.000 0.462 27 T N 2.435 117.040 114.554 0.085 0.000 2.720 27 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 27 T C 1.254 176.028 174.700 0.123 0.000 1.037 27 T CA 1.058 63.218 62.100 0.099 0.000 1.144 27 T CB -0.086 68.827 68.868 0.076 0.000 0.864 27 T HN 0.552 nan 8.240 nan 0.000 0.444 28 E N 0.837 121.077 120.200 0.067 0.000 2.110 28 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 28 E C 2.193 178.840 176.600 0.078 0.000 0.988 28 E CA 0.630 57.050 56.400 0.034 0.000 0.804 28 E CB -0.515 29.170 29.700 -0.026 0.000 0.745 28 E HN 0.344 nan 8.360 nan 0.000 0.458 29 L N 0.175 121.456 121.223 0.096 0.000 2.042 29 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 29 L C 2.267 179.223 176.870 0.142 0.000 1.076 29 L CA 1.461 56.360 54.840 0.097 0.000 0.749 29 L CB -0.525 41.589 42.059 0.090 0.000 0.893 29 L HN 0.053 nan 8.230 nan 0.000 0.432 30 F N -0.602 119.381 119.950 0.056 0.000 2.186 30 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 30 F C 2.224 178.103 175.800 0.132 0.000 1.090 30 F CA 1.791 59.836 58.000 0.075 0.000 1.307 30 F CB -0.338 38.692 39.000 0.050 0.000 1.019 30 F HN 0.032 nan 8.300 nan 0.000 0.489 31 T N 1.562 116.351 114.554 0.392 0.000 2.684 31 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 31 T C 2.047 176.934 174.700 0.311 0.000 1.036 31 T CA 1.893 64.239 62.100 0.409 0.000 1.148 31 T CB -0.485 68.564 68.868 0.301 0.000 0.863 31 T HN 0.242 nan 8.240 nan 0.000 0.436 32 L N 0.776 122.100 121.223 0.167 0.000 2.109 32 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 32 L C 2.893 179.794 176.870 0.052 0.000 1.086 32 L CA 1.133 56.041 54.840 0.114 0.000 0.760 32 L CB -1.153 40.940 42.059 0.056 0.000 0.910 32 L HN 0.290 nan 8.230 nan 0.000 0.437 33 T N -1.375 113.167 114.554 -0.019 0.000 2.788 33 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 33 T C 1.726 176.358 174.700 -0.113 0.000 1.044 33 T CA 1.299 63.338 62.100 -0.102 0.000 1.139 33 T CB -0.406 68.345 68.868 -0.195 0.000 0.867 33 T HN 0.256 nan 8.240 nan 0.000 0.454 34 Y N 2.205 122.343 120.300 -0.271 0.000 2.263 34 Y HA 0.118 4.668 4.550 -0.000 0.000 0.292 34 Y C 2.517 178.372 175.900 -0.076 0.000 1.130 34 Y CA 0.719 58.690 58.100 -0.215 0.000 1.179 34 Y CB -0.873 37.525 38.460 -0.104 0.000 0.998 34 Y HN 0.181 nan 8.280 nan 0.000 0.532 35 G N -1.281 107.575 108.800 0.092 0.000 2.442 35 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 35 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 35 G C 1.957 176.810 174.900 -0.078 0.000 1.141 35 G CA 1.085 46.230 45.100 0.074 0.000 0.763 35 G HN 0.449 nan 8.290 nan 0.000 0.554 36 S N 0.212 115.865 115.700 -0.078 0.000 2.356 36 S HA -0.058 4.412 4.470 -0.000 0.000 0.223 36 S C 2.412 176.905 174.600 -0.178 0.000 1.032 36 S CA 1.149 59.290 58.200 -0.099 0.000 1.005 36 S CB -0.265 62.889 63.200 -0.076 0.000 0.867 36 S HN 0.384 nan 8.310 nan 0.000 0.449 37 I N 0.796 121.216 120.570 -0.251 0.000 2.315 37 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 37 I C 2.250 178.101 176.117 -0.443 0.000 1.117 37 I CA 0.671 61.777 61.300 -0.324 0.000 1.404 37 I CB -0.383 37.424 38.000 -0.322 0.000 1.071 37 I HN 0.182 nan 8.210 nan 0.000 0.419 38 V N 1.076 120.621 119.914 -0.615 0.000 2.323 38 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 38 V C 2.719 178.616 176.094 -0.329 0.000 1.041 38 V CA 2.027 63.942 62.300 -0.642 0.000 1.025 38 V CB -0.761 30.448 31.823 -1.023 0.000 0.656 38 V HN 0.477 nan 8.190 nan 0.000 0.451 39 A N -0.817 121.871 122.820 -0.218 0.000 1.929 39 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 39 A C 2.141 179.652 177.584 -0.121 0.000 1.176 39 A CA 1.870 53.843 52.037 -0.108 0.000 0.628 39 A CB -0.481 18.491 19.000 -0.046 0.000 0.816 39 A HN 0.542 nan 8.150 nan 0.000 0.444 40 Q N -0.032 119.674 119.800 -0.157 0.000 2.135 40 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 40 Q C 1.845 177.724 176.000 -0.202 0.000 0.981 40 Q CA 1.660 57.371 55.803 -0.152 0.000 0.856 40 Q CB -0.401 28.244 28.738 -0.156 0.000 0.902 40 Q HN 0.690 nan 8.270 nan 0.000 0.425 41 L N -1.027 120.037 121.223 -0.265 0.000 2.093 41 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 41 L C 2.471 179.162 176.870 -0.300 0.000 1.085 41 L CA 0.695 55.302 54.840 -0.390 0.000 0.755 41 L CB -0.591 41.249 42.059 -0.366 0.000 0.904 41 L HN 0.374 nan 8.230 nan 0.000 0.435 42 C N -0.378 118.841 119.300 -0.135 0.000 2.413 42 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 42 C C 2.902 177.864 174.990 -0.046 0.000 1.265 42 C CA 0.461 59.462 59.018 -0.028 0.000 1.752 42 C CB -0.680 27.092 27.740 0.054 0.000 1.998 42 C HN 0.545 nan 8.230 nan 0.000 0.489 43 Q N 0.939 120.695 119.800 -0.072 0.000 2.049 43 Q HA -0.106 4.234 4.340 -0.000 0.000 0.198 43 Q C 1.671 177.635 176.000 -0.060 0.000 0.971 43 Q CA 1.633 57.403 55.803 -0.054 0.000 0.833 43 Q CB -0.742 27.964 28.738 -0.053 0.000 0.896 43 Q HN 0.624 nan 8.270 nan 0.000 0.434 44 D N -0.608 119.713 120.400 -0.131 0.000 2.144 44 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 44 D C 0.511 176.846 176.300 0.058 0.000 0.984 44 D CA 0.967 54.895 54.000 -0.120 0.000 0.834 44 D CB -0.100 40.536 40.800 -0.275 0.000 0.955 44 D HN 0.258 nan 8.370 nan 0.000 0.465 45 Y N 0.748 121.028 120.300 -0.034 0.000 2.746 45 Y HA 0.256 4.806 4.550 -0.000 0.000 0.312 45 Y C -0.093 175.743 175.900 -0.107 0.000 1.117 45 Y CA -1.245 56.818 58.100 -0.061 0.000 1.324 45 Y CB -1.305 37.125 38.460 -0.051 0.000 1.173 45 Y HN -0.087 nan 8.280 nan 0.000 0.529 46 E N 1.192 121.421 120.200 0.047 0.000 1.906 46 E HA -0.312 4.038 4.350 -0.000 0.000 0.168 46 E C 0.305 176.836 176.600 -0.116 0.000 1.352 46 E CA 0.366 56.749 56.400 -0.029 0.000 0.615 46 E CB -0.584 29.102 29.700 -0.024 0.000 1.036 46 E HN 0.254 nan 8.360 nan 0.000 0.294 47 R N -0.646 119.751 120.500 -0.171 0.000 3.951 47 R HA -0.191 4.149 4.340 -0.000 0.000 0.352 47 R C -0.353 175.430 176.300 -0.863 0.000 1.178 47 R CA 1.178 57.006 56.100 -0.454 0.000 0.949 47 R CB -1.584 28.526 30.300 -0.316 0.000 1.452 47 R HN 0.517 nan 8.270 nan 0.000 0.540 48 D N 0.438 120.560 120.400 -0.463 0.000 2.767 48 D HA 0.106 4.746 4.640 -0.000 0.000 0.241 48 D C 1.350 177.497 176.300 -0.254 0.000 1.187 48 D CA -0.361 53.398 54.000 -0.401 0.000 0.999 48 D CB -0.520 40.166 40.800 -0.190 0.000 1.042 48 D HN 0.136 nan 8.370 nan 0.000 0.510 49 F N 0.704 120.659 119.950 0.008 0.000 2.076 49 F HA -0.358 4.169 4.527 -0.000 0.000 0.294 49 F C 2.390 178.185 175.800 -0.009 0.000 1.078 49 F CA 0.901 58.892 58.000 -0.015 0.000 1.247 49 F CB -0.576 38.380 39.000 -0.074 0.000 0.984 49 F HN 0.278 nan 8.300 nan 0.000 0.491 50 N N 0.752 119.519 118.700 0.113 0.000 2.166 50 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 50 N C 1.619 177.170 175.510 0.068 0.000 1.019 50 N CA 1.275 54.360 53.050 0.059 0.000 0.856 50 N CB -0.171 38.322 38.487 0.010 0.000 0.993 50 N HN 0.399 nan 8.380 nan 0.000 0.426 51 K N 0.106 120.522 120.400 0.027 0.000 2.097 51 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 51 K C 1.998 178.728 176.600 0.216 0.000 1.049 51 K CA 0.828 57.086 56.287 -0.047 0.000 0.933 51 K CB 0.076 32.375 32.500 -0.335 0.000 0.717 51 K HN 0.016 nan 8.250 nan 0.000 0.442 52 V N 2.302 122.440 119.914 0.372 0.000 2.307 52 V HA -0.247 3.872 4.120 -0.000 0.000 0.245 52 V C 1.853 178.110 176.094 0.271 0.000 1.045 52 V CA 1.652 64.180 62.300 0.380 0.000 1.024 52 V CB -0.574 31.368 31.823 0.198 0.000 0.651 52 V HN 0.341 nan 8.190 nan 0.000 0.449 53 N N 0.660 119.494 118.700 0.223 0.000 2.104 53 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 53 N C 1.555 177.262 175.510 0.328 0.000 1.024 53 N CA 1.937 55.140 53.050 0.256 0.000 0.853 53 N CB -0.411 38.244 38.487 0.281 0.000 1.008 53 N HN 0.507 nan 8.380 nan 0.000 0.424 54 D N -0.054 120.508 120.400 0.269 0.000 2.123 54 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 54 D C 1.948 178.416 176.300 0.279 0.000 0.992 54 D CA 1.015 55.143 54.000 0.214 0.000 0.833 54 D CB -0.371 40.484 40.800 0.093 0.000 0.954 54 D HN 0.327 nan 8.370 nan 0.000 0.455 55 H N 0.503 119.685 119.070 0.186 0.000 2.321 55 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 55 H C 2.054 177.485 175.328 0.173 0.000 1.087 55 H CA 1.163 57.325 56.048 0.190 0.000 1.319 55 H CB -0.527 29.403 29.762 0.280 0.000 1.379 55 H HN 0.138 nan 8.280 nan 0.000 0.501 56 L N -1.030 120.327 121.223 0.224 0.000 2.027 56 L HA -0.209 4.131 4.340 -0.000 0.000 0.206 56 L C 2.493 179.540 176.870 0.295 0.000 1.074 56 L CA 1.574 56.499 54.840 0.143 0.000 0.745 56 L CB -0.831 41.292 42.059 0.107 0.000 0.898 56 L HN 0.305 nan 8.230 nan 0.000 0.433 57 Y N 0.409 120.826 120.300 0.195 0.000 2.207 57 Y HA -0.294 4.256 4.550 -0.000 0.000 0.287 57 Y C 2.744 178.778 175.900 0.223 0.000 1.156 57 Y CA 1.195 59.423 58.100 0.214 0.000 1.182 57 Y CB 0.232 38.827 38.460 0.225 0.000 0.979 57 Y HN 0.162 nan 8.280 nan 0.000 0.521 58 S N 0.430 116.362 115.700 0.386 0.000 2.387 58 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 58 S C 1.871 176.634 174.600 0.271 0.000 1.026 58 S CA 1.264 59.618 58.200 0.257 0.000 0.972 58 S CB -0.228 63.077 63.200 0.175 0.000 0.814 58 S HN 0.497 nan 8.310 nan 0.000 0.477 59 M N 1.003 120.774 119.600 0.285 0.000 2.175 59 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 59 M C 2.346 178.781 176.300 0.225 0.000 1.063 59 M CA 1.321 56.751 55.300 0.217 0.000 1.119 59 M CB -0.706 31.977 32.600 0.139 0.000 1.377 59 M HN 0.486 nan 8.290 nan 0.000 0.415 60 G N -1.122 107.837 108.800 0.265 0.000 2.442 60 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 60 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 60 G C 1.380 176.445 174.900 0.276 0.000 1.141 60 G CA 0.691 45.932 45.100 0.235 0.000 0.763 60 G HN 0.565 nan 8.290 nan 0.000 0.554 61 Y N 2.175 122.590 120.300 0.193 0.000 2.145 61 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 61 Y C 2.764 178.730 175.900 0.110 0.000 1.145 61 Y CA 1.661 59.856 58.100 0.160 0.000 1.148 61 Y CB -0.035 38.528 38.460 0.173 0.000 0.981 61 Y HN 0.350 nan 8.280 nan 0.000 0.507 62 N N 1.189 120.124 118.700 0.391 0.000 2.188 62 N HA -0.192 4.548 4.740 -0.000 0.000 0.184 62 N C 1.806 177.432 175.510 0.194 0.000 1.018 62 N CA 2.012 55.211 53.050 0.248 0.000 0.858 62 N CB -0.578 37.979 38.487 0.118 0.000 0.989 62 N HN 0.577 nan 8.380 nan 0.000 0.426 63 I N -1.632 119.037 120.570 0.164 0.000 2.353 63 I HA 0.074 4.244 4.170 -0.000 0.000 0.248 63 I C 2.305 178.475 176.117 0.087 0.000 1.119 63 I CA 1.446 62.809 61.300 0.105 0.000 1.417 63 I CB -1.087 36.966 38.000 0.089 0.000 1.078 63 I HN 0.089 nan 8.210 nan 0.000 0.421 64 G N 0.967 109.833 108.800 0.110 0.000 2.442 64 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 64 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 64 G C 1.580 176.517 174.900 0.061 0.000 1.141 64 G CA 1.121 46.257 45.100 0.060 0.000 0.763 64 G HN 0.532 nan 8.290 nan 0.000 0.554 65 C N 0.272 119.642 119.300 0.116 0.000 2.440 65 C HA 0.096 4.556 4.460 -0.000 0.000 0.278 65 C C 2.926 177.975 174.990 0.098 0.000 1.295 65 C CA 0.329 59.416 59.018 0.114 0.000 1.738 65 C CB -0.595 27.265 27.740 0.199 0.000 1.987 65 C HN 0.369 nan 8.230 nan 0.000 0.492 66 R N 0.772 121.328 120.500 0.094 0.000 2.073 66 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 66 R C 2.182 178.529 176.300 0.078 0.000 1.120 66 R CA 0.888 57.035 56.100 0.079 0.000 0.967 66 R CB -1.106 29.234 30.300 0.067 0.000 0.862 66 R HN 0.580 nan 8.270 nan 0.000 0.436 67 L N 0.881 122.139 121.223 0.058 0.000 2.093 67 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 67 L C 2.262 179.241 176.870 0.182 0.000 1.085 67 L CA 0.929 55.803 54.840 0.057 0.000 0.755 67 L CB -0.246 41.761 42.059 -0.087 0.000 0.904 67 L HN 0.005 nan 8.230 nan 0.000 0.435 68 I N 0.427 121.081 120.570 0.139 0.000 2.264 68 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 68 I C 2.365 178.604 176.117 0.203 0.000 1.111 68 I CA 1.547 62.938 61.300 0.153 0.000 1.382 68 I CB -0.496 37.543 38.000 0.065 0.000 1.060 68 I HN 0.332 nan 8.210 nan 0.000 0.418 69 E N 0.121 120.415 120.200 0.157 0.000 2.077 69 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 69 E C 1.849 178.552 176.600 0.171 0.000 0.989 69 E CA 1.732 58.218 56.400 0.144 0.000 0.800 69 E CB -0.350 29.413 29.700 0.105 0.000 0.746 69 E HN 0.629 nan 8.360 nan 0.000 0.452 70 D N -0.419 120.100 120.400 0.198 0.000 2.149 70 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 70 D C 1.764 178.217 176.300 0.255 0.000 0.972 70 D CA 0.472 54.594 54.000 0.204 0.000 0.835 70 D CB -0.124 40.804 40.800 0.214 0.000 0.966 70 D HN 0.035 nan 8.370 nan 0.000 0.476 71 F N 0.580 120.671 119.950 0.236 0.000 2.126 71 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 71 F C 1.806 177.657 175.800 0.085 0.000 1.096 71 F CA 1.030 59.143 58.000 0.189 0.000 1.255 71 F CB -0.155 39.003 39.000 0.262 0.000 0.997 71 F HN 0.010 nan 8.300 nan 0.000 0.479 72 L N -0.020 121.461 121.223 0.431 0.000 2.109 72 L HA -0.097 4.242 4.340 -0.000 0.000 0.207 72 L C 2.717 179.646 176.870 0.099 0.000 1.086 72 L CA 1.613 56.618 54.840 0.275 0.000 0.760 72 L CB -1.994 40.196 42.059 0.219 0.000 0.910 72 L HN 0.302 nan 8.230 nan 0.000 0.437 73 A N -0.126 122.744 122.820 0.083 0.000 1.940 73 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 73 A C 2.419 179.993 177.584 -0.016 0.000 1.176 73 A CA 1.425 53.484 52.037 0.037 0.000 0.631 73 A CB -0.254 18.775 19.000 0.050 0.000 0.814 73 A HN 0.375 nan 8.150 nan 0.000 0.446 74 R N -1.113 119.343 120.500 -0.074 0.000 2.041 74 R HA -0.006 4.334 4.340 -0.000 0.000 0.221 74 R C 2.529 178.721 176.300 -0.179 0.000 1.196 74 R CA 1.533 57.551 56.100 -0.138 0.000 0.969 74 R CB -0.958 29.225 30.300 -0.196 0.000 0.858 74 R HN 0.619 nan 8.270 nan 0.000 0.444 75 T N -0.680 113.683 114.554 -0.320 0.000 2.881 75 T HA -0.013 4.337 4.350 -0.000 0.000 0.270 75 T C 1.259 175.908 174.700 -0.085 0.000 1.068 75 T CA 0.747 62.693 62.100 -0.256 0.000 1.131 75 T CB -0.250 68.373 68.868 -0.409 0.000 0.871 75 T HN 0.414 nan 8.240 nan 0.000 0.479 76 A N 0.736 123.536 122.820 -0.033 0.000 2.687 76 A HA -0.072 4.248 4.320 -0.000 0.000 0.299 76 A C 0.284 177.895 177.584 0.045 0.000 1.497 76 A CA 0.652 52.700 52.037 0.018 0.000 0.751 76 A CB -2.614 16.386 19.000 -0.001 0.000 1.048 76 A HN 0.701 nan 8.150 nan 0.000 0.464 77 L N -0.875 120.405 121.223 0.096 0.000 2.379 77 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 77 L C -1.693 175.227 176.870 0.084 0.000 1.084 77 L CA -2.111 52.787 54.840 0.098 0.000 0.802 77 L CB 0.388 42.538 42.059 0.152 0.000 1.175 77 L HN 0.173 nan 8.230 nan 0.000 0.448 78 P HA 0.218 nan 4.420 nan 0.000 0.278 78 P C -0.770 176.553 177.300 0.038 0.000 1.258 78 P CA -0.784 62.341 63.100 0.042 0.000 0.811 78 P CB 0.484 32.200 31.700 0.027 0.000 1.063 79 R N 0.530 121.048 120.500 0.029 0.000 4.874 79 R HA 0.137 4.477 4.340 -0.000 0.000 0.173 79 R C -0.106 176.198 176.300 0.007 0.000 2.034 79 R CA -0.356 55.755 56.100 0.019 0.000 1.630 79 R CB -1.916 28.395 30.300 0.019 0.000 1.372 79 R HN 0.485 nan 8.270 nan 0.000 0.843 80 C N 0.211 119.513 119.300 0.004 0.000 1.080 80 C HA -0.123 4.337 4.460 -0.000 0.000 0.499 80 C C 0.975 175.955 174.990 -0.015 0.000 1.360 80 C CA -0.247 58.766 59.018 -0.009 0.000 1.836 80 C CB -0.389 27.342 27.740 -0.015 0.000 3.287 80 C HN 0.715 nan 8.230 nan 0.000 0.549 81 E N 1.624 121.812 120.200 -0.020 0.000 2.452 81 E HA 0.048 4.397 4.350 -0.000 0.000 0.197 81 E C 0.581 177.163 176.600 -0.031 0.000 1.022 81 E CA 0.179 56.566 56.400 -0.020 0.000 0.890 81 E CB 0.125 29.815 29.700 -0.017 0.000 0.918 81 E HN 0.812 nan 8.360 nan 0.000 0.496 82 N N 0.828 119.501 118.700 -0.045 0.000 2.443 82 N HA 0.107 4.847 4.740 -0.000 0.000 0.293 82 N C 0.448 175.915 175.510 -0.072 0.000 1.159 82 N CA -0.432 52.581 53.050 -0.063 0.000 0.904 82 N CB 2.109 40.545 38.487 -0.086 0.000 1.214 82 N HN -0.081 nan 8.380 nan 0.000 0.513 83 L N 1.470 122.645 121.223 -0.079 0.000 2.109 83 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 83 L C 2.010 178.772 176.870 -0.180 0.000 1.086 83 L CA 1.309 56.084 54.840 -0.109 0.000 0.760 83 L CB -0.302 41.723 42.059 -0.058 0.000 0.910 83 L HN 0.504 nan 8.230 nan 0.000 0.437 84 V N -0.175 119.668 119.914 -0.118 0.000 2.295 84 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 84 V C 2.771 178.833 176.094 -0.054 0.000 1.049 84 V CA 2.198 64.462 62.300 -0.060 0.000 1.024 84 V CB -0.272 31.409 31.823 -0.238 0.000 0.648 84 V HN 0.612 nan 8.190 nan 0.000 0.447 85 K N -0.140 120.216 120.400 -0.072 0.000 2.097 85 K HA -0.149 4.170 4.320 -0.000 0.000 0.206 85 K C 1.997 178.566 176.600 -0.052 0.000 1.049 85 K CA 2.425 58.684 56.287 -0.047 0.000 0.933 85 K CB -0.919 31.557 32.500 -0.040 0.000 0.717 85 K HN 0.514 nan 8.250 nan 0.000 0.442 86 T N 0.080 114.585 114.554 -0.082 0.000 2.720 86 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 86 T C 1.893 176.524 174.700 -0.115 0.000 1.037 86 T CA 1.753 63.798 62.100 -0.091 0.000 1.144 86 T CB -0.611 68.201 68.868 -0.094 0.000 0.864 86 T HN 0.556 nan 8.240 nan 0.000 0.444 87 S N 1.378 116.932 115.700 -0.243 0.000 2.370 87 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 87 S C 2.002 176.576 174.600 -0.043 0.000 1.033 87 S CA 1.082 59.121 58.200 -0.268 0.000 1.011 87 S CB -0.325 62.482 63.200 -0.656 0.000 0.852 87 S HN 0.345 nan 8.310 nan 0.000 0.457 88 E N 0.778 120.961 120.200 -0.027 0.000 2.046 88 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 88 E C 2.387 178.982 176.600 -0.009 0.000 0.982 88 E CA 1.227 57.626 56.400 -0.002 0.000 0.800 88 E CB -0.601 29.108 29.700 0.015 0.000 0.756 88 E HN 0.495 nan 8.360 nan 0.000 0.449 89 V N 1.521 121.430 119.914 -0.008 0.000 2.407 89 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 89 V C 2.537 178.637 176.094 0.010 0.000 1.055 89 V CA 1.255 63.570 62.300 0.024 0.000 1.049 89 V CB -0.455 31.385 31.823 0.028 0.000 0.662 89 V HN 0.140 nan 8.190 nan 0.000 0.455 90 L N -0.119 121.069 121.223 -0.058 0.000 2.044 90 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 90 L C 2.714 179.473 176.870 -0.186 0.000 1.075 90 L CA 2.157 56.925 54.840 -0.121 0.000 0.747 90 L CB -0.393 41.582 42.059 -0.140 0.000 0.903 90 L HN 0.383 nan 8.230 nan 0.000 0.435 91 S N -0.996 114.584 115.700 -0.200 0.000 2.357 91 S HA -0.141 4.329 4.470 -0.000 0.000 0.221 91 S C 2.098 176.649 174.600 -0.081 0.000 1.031 91 S CA 0.967 59.018 58.200 -0.248 0.000 0.982 91 S CB -0.153 62.926 63.200 -0.201 0.000 0.853 91 S HN 0.305 nan 8.310 nan 0.000 0.458 92 K N 0.818 121.205 120.400 -0.023 0.000 2.031 92 K HA 0.083 4.403 4.320 -0.000 0.000 0.205 92 K C 2.450 179.086 176.600 0.060 0.000 1.049 92 K CA 1.039 57.335 56.287 0.015 0.000 0.939 92 K CB -1.641 30.867 32.500 0.012 0.000 0.717 92 K HN 0.451 nan 8.250 nan 0.000 0.438 93 C N 0.887 120.247 119.300 0.099 0.000 2.476 93 C HA 0.078 4.538 4.460 -0.000 0.000 0.278 93 C C 2.855 178.022 174.990 0.294 0.000 1.274 93 C CA 0.953 60.077 59.018 0.177 0.000 1.713 93 C CB -0.848 27.055 27.740 0.272 0.000 2.039 93 C HN 0.558 nan 8.230 nan 0.000 0.484 94 A N -0.823 122.221 122.820 0.373 0.000 1.872 94 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 94 A C 2.008 179.915 177.584 0.539 0.000 1.187 94 A CA 1.441 53.788 52.037 0.518 0.000 0.614 94 A CB -0.897 18.314 19.000 0.350 0.000 0.826 94 A HN 0.614 nan 8.150 nan 0.000 0.442 95 F N -0.388 119.628 119.950 0.110 0.000 2.128 95 F HA -0.130 4.397 4.527 -0.000 0.000 0.295 95 F C 2.454 178.287 175.800 0.054 0.000 1.100 95 F CA 1.315 59.364 58.000 0.082 0.000 1.260 95 F CB 0.013 39.025 39.000 0.020 0.000 1.009 95 F HN 0.128 nan 8.300 nan 0.000 0.476 96 K N 1.379 121.906 120.400 0.213 0.000 2.032 96 K HA -0.150 4.169 4.320 -0.000 0.000 0.209 96 K C 1.674 178.367 176.600 0.155 0.000 1.048 96 K CA 1.483 57.823 56.287 0.088 0.000 0.927 96 K CB -0.626 31.900 32.500 0.044 0.000 0.712 96 K HN 0.229 nan 8.250 nan 0.000 0.441 97 I N -0.670 119.937 120.570 0.061 0.000 2.315 97 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 97 I C 1.690 177.773 176.117 -0.056 0.000 1.117 97 I CA 1.287 62.537 61.300 -0.083 0.000 1.404 97 I CB -0.142 37.576 38.000 -0.470 0.000 1.071 97 I HN 0.112 nan 8.210 nan 0.000 0.419 98 F N -0.447 119.603 119.950 0.166 0.000 2.437 98 F HA 0.167 4.694 4.527 -0.000 0.000 0.288 98 F C 1.473 177.263 175.800 -0.017 0.000 1.085 98 F CA 0.252 58.284 58.000 0.054 0.000 1.430 98 F CB 0.380 39.387 39.000 0.012 0.000 1.120 98 F HN -0.167 nan 8.300 nan 0.000 0.556 99 L N 0.209 121.507 121.223 0.125 0.000 3.218 99 L HA 0.235 4.575 4.340 -0.000 0.000 0.279 99 L C 0.056 176.926 176.870 0.001 0.000 1.287 99 L CA -0.301 54.529 54.840 -0.016 0.000 1.024 99 L CB -0.283 41.641 42.059 -0.225 0.000 1.409 99 L HN 0.107 nan 8.230 nan 0.000 0.580 100 N N 2.172 120.908 118.700 0.061 0.000 2.693 100 N HA -0.258 4.482 4.740 -0.000 0.000 0.250 100 N C -0.481 174.890 175.510 -0.232 0.000 1.033 100 N CA 0.815 53.680 53.050 -0.307 0.000 0.747 100 N CB -0.646 37.570 38.487 -0.452 0.000 0.964 100 N HN 0.628 nan 8.380 nan 0.000 0.540 101 I N -1.435 119.090 120.570 -0.074 0.000 2.934 101 I HA 0.439 4.609 4.170 -0.000 0.000 0.306 101 I C -0.602 175.567 176.117 0.087 0.000 1.110 101 I CA -0.686 60.606 61.300 -0.013 0.000 1.019 101 I CB 2.170 40.176 38.000 0.011 0.000 1.227 101 I HN -0.010 nan 8.210 nan 0.000 0.434 102 T N 6.309 120.898 114.554 0.059 0.000 3.226 102 T HA 0.359 4.708 4.350 -0.000 0.000 0.378 102 T C -2.524 172.187 174.700 0.018 0.000 1.380 102 T CA -0.800 61.325 62.100 0.042 0.000 1.396 102 T CB 0.602 69.462 68.868 -0.013 0.000 1.044 102 T HN 0.441 nan 8.240 nan 0.000 0.586 103 P HA 0.201 nan 4.420 nan 0.000 0.271 103 P C -0.277 176.950 177.300 -0.123 0.000 1.233 103 P CA -0.306 62.762 63.100 -0.052 0.000 0.789 103 P CB 0.992 32.615 31.700 -0.128 0.000 0.951 104 N N 0.361 118.980 118.700 -0.135 0.000 2.514 104 N HA 0.500 5.240 4.740 -0.000 0.000 0.299 104 N C -0.374 175.030 175.510 -0.177 0.000 1.292 104 N CA -0.329 52.644 53.050 -0.128 0.000 0.963 104 N CB 0.303 38.726 38.487 -0.106 0.000 1.124 104 N HN 0.293 nan 8.380 nan 0.000 0.580 105 I N 0.424 120.902 120.570 -0.155 0.000 2.586 105 I HA 0.258 4.428 4.170 -0.000 0.000 0.281 105 I C -0.455 175.529 176.117 -0.222 0.000 1.145 105 I CA -0.172 61.001 61.300 -0.211 0.000 1.073 105 I CB 0.226 38.146 38.000 -0.134 0.000 1.238 105 I HN 0.786 nan 8.210 nan 0.000 0.461 106 T N 1.526 115.906 114.554 -0.289 0.000 2.618 106 T HA 0.503 4.853 4.350 -0.000 0.000 0.293 106 T C -0.080 174.493 174.700 -0.213 0.000 1.093 106 T CA -0.473 61.516 62.100 -0.184 0.000 1.061 106 T CB 1.587 70.395 68.868 -0.099 0.000 1.498 106 T HN 0.277 nan 8.240 nan 0.000 0.494 107 N N -0.177 118.480 118.700 -0.072 0.000 2.740 107 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 107 N C -1.094 174.424 175.510 0.014 0.000 1.062 107 N CA 0.530 53.559 53.050 -0.036 0.000 0.704 107 N CB -1.396 37.028 38.487 -0.105 0.000 0.968 107 N HN 0.576 nan 8.380 nan 0.000 0.547 108 W N 1.359 122.673 121.300 0.023 0.000 2.190 108 W HA 0.335 4.995 4.660 -0.000 0.000 0.330 108 W C 0.834 177.371 176.519 0.030 0.000 1.299 108 W CA -0.542 56.827 57.345 0.039 0.000 1.215 108 W CB 0.546 30.023 29.460 0.029 0.000 1.147 108 W HN 0.198 nan 8.180 nan 0.000 0.563 109 S N 3.851 119.818 115.700 0.445 0.000 2.568 109 S HA 0.290 4.760 4.470 -0.000 0.000 0.302 109 S C -0.059 174.587 174.600 0.078 0.000 1.082 109 S CA -0.779 57.541 58.200 0.200 0.000 1.009 109 S CB 1.343 64.603 63.200 0.101 0.000 1.069 109 S HN 0.520 nan 8.310 nan 0.000 0.500 110 H N 2.186 121.301 119.070 0.076 0.000 3.214 110 H HA 0.015 4.570 4.556 -0.000 0.000 0.291 110 H C 0.652 175.993 175.328 0.021 0.000 0.926 110 H CA 1.391 57.453 56.048 0.025 0.000 1.409 110 H CB -0.191 29.585 29.762 0.023 0.000 1.406 110 H HN 0.958 nan 8.280 nan 0.000 0.561 111 N N 2.132 120.821 118.700 -0.018 0.000 2.947 111 N HA -0.228 4.511 4.740 -0.000 0.000 0.185 111 N C -0.512 174.948 175.510 -0.083 0.000 1.026 111 N CA 1.065 54.083 53.050 -0.054 0.000 1.028 111 N CB -1.051 37.384 38.487 -0.087 0.000 0.985 111 N HN 0.880 nan 8.380 nan 0.000 0.559 112 K N 0.117 120.457 120.400 -0.100 0.000 3.125 112 K HA -0.210 4.110 4.320 -0.000 0.000 0.268 112 K C 0.110 176.774 176.600 0.106 0.000 1.078 112 K CA 0.936 57.179 56.287 -0.073 0.000 0.775 112 K CB -1.121 31.224 32.500 -0.257 0.000 1.253 112 K HN 0.332 nan 8.250 nan 0.000 0.486 113 D N 0.361 120.818 120.400 0.095 0.000 2.087 113 D HA -0.048 4.592 4.640 -0.000 0.000 0.192 113 D C 0.722 177.144 176.300 0.202 0.000 0.993 113 D CA 1.569 55.624 54.000 0.092 0.000 0.828 113 D CB 0.324 41.138 40.800 0.024 0.000 0.968 113 D HN 0.433 nan 8.370 nan 0.000 0.448 114 T N -1.519 113.203 114.554 0.279 0.000 2.841 114 T HA 0.564 4.914 4.350 -0.000 0.000 0.296 114 T C -0.824 174.060 174.700 0.308 0.000 1.166 114 T CA -0.834 61.453 62.100 0.311 0.000 1.007 114 T CB 1.974 70.965 68.868 0.205 0.000 1.253 114 T HN 0.107 nan 8.240 nan 0.000 0.511 115 F N -1.048 118.712 119.950 -0.317 0.000 2.596 115 F HA 0.809 5.336 4.527 -0.000 0.000 0.311 115 F C -0.060 175.379 175.800 -0.601 0.000 1.116 115 F CA -1.071 56.441 58.000 -0.813 0.000 0.957 115 F CB 1.109 39.203 39.000 -1.511 0.000 1.250 115 F HN 0.476 nan 8.300 nan 0.000 0.444 116 S N 1.958 117.238 115.700 -0.699 0.000 2.562 116 S HA 0.514 4.984 4.470 -0.000 0.000 0.256 116 S C -0.541 173.500 174.600 -0.931 0.000 1.248 116 S CA -0.578 57.163 58.200 -0.764 0.000 0.988 116 S CB 0.613 63.504 63.200 -0.515 0.000 1.035 116 S HN 0.723 nan 8.310 nan 0.000 0.548 117 L N 1.043 121.838 121.223 -0.713 0.000 2.392 117 L HA 0.373 4.713 4.340 -0.000 0.000 0.262 117 L C -1.328 175.286 176.870 -0.425 0.000 1.498 117 L CA -0.121 54.347 54.840 -0.621 0.000 0.820 117 L CB 0.192 41.820 42.059 -0.719 0.000 0.990 117 L HN 0.521 nan 8.230 nan 0.000 0.520 118 I N 2.649 123.024 120.570 -0.324 0.000 2.741 118 I HA -0.039 4.131 4.170 -0.000 0.000 0.288 118 I C -0.192 175.833 176.117 -0.153 0.000 1.192 118 I CA 0.580 61.745 61.300 -0.225 0.000 1.426 118 I CB 0.504 38.403 38.000 -0.169 0.000 1.367 118 I HN 0.372 nan 8.210 nan 0.000 0.563 119 L N 6.708 127.865 121.223 -0.110 0.000 2.301 119 L HA 0.306 4.645 4.340 -0.000 0.000 0.278 119 L C 0.522 177.375 176.870 -0.028 0.000 1.022 119 L CA -0.428 54.397 54.840 -0.025 0.000 0.854 119 L CB 0.978 43.043 42.059 0.010 0.000 1.226 119 L HN 0.488 nan 8.230 nan 0.000 0.429 120 D N 1.017 121.401 120.400 -0.026 0.000 2.289 120 D HA -0.033 4.606 4.640 -0.000 0.000 0.207 120 D C 0.428 176.721 176.300 -0.012 0.000 0.966 120 D CA 0.968 54.953 54.000 -0.024 0.000 0.868 120 D CB 0.731 41.514 40.800 -0.029 0.000 0.943 120 D HN 0.547 nan 8.370 nan 0.000 0.514 121 E N 0.740 120.936 120.200 -0.007 0.000 2.218 121 E HA 0.193 4.542 4.350 -0.000 0.000 0.263 121 E C -1.201 175.400 176.600 0.002 0.000 0.879 121 E CA -0.620 55.778 56.400 -0.003 0.000 0.762 121 E CB 1.113 30.806 29.700 -0.012 0.000 1.166 121 E HN -0.216 nan 8.360 nan 0.000 0.415 122 N N 5.906 124.612 118.700 0.010 0.000 2.476 122 N HA 0.234 4.974 4.740 -0.000 0.000 0.257 122 N C -1.885 173.642 175.510 0.027 0.000 0.970 122 N CA -2.210 50.844 53.050 0.008 0.000 0.938 122 N CB 1.541 40.039 38.487 0.019 0.000 1.144 122 N HN 0.310 nan 8.380 nan 0.000 0.500 123 P HA -0.152 nan 4.420 nan 0.000 0.215 123 P C 1.776 179.139 177.300 0.104 0.000 1.157 123 P CA 0.606 63.729 63.100 0.038 0.000 0.863 123 P CB 0.793 32.478 31.700 -0.024 0.000 0.787 124 L N -0.326 120.923 121.223 0.044 0.000 1.952 124 L HA -0.165 4.175 4.340 -0.000 0.000 0.231 124 L C 0.920 177.925 176.870 0.226 0.000 1.088 124 L CA 2.642 57.545 54.840 0.105 0.000 0.802 124 L CB -0.700 41.358 42.059 -0.002 0.000 0.903 124 L HN 0.048 nan 8.230 nan 0.000 0.439 125 A N -1.182 121.684 122.820 0.077 0.000 3.158 125 A HA 0.292 4.612 4.320 -0.000 0.000 0.302 125 A C -0.662 176.668 177.584 -0.423 0.000 1.162 125 A CA -0.468 51.415 52.037 -0.257 0.000 0.824 125 A CB 0.218 18.952 19.000 -0.443 0.000 1.322 125 A HN 0.437 nan 8.150 nan 0.000 0.510 126 D N 0.110 120.384 120.400 -0.211 0.000 2.395 126 D HA 0.162 4.802 4.640 -0.000 0.000 0.213 126 D C 0.990 177.201 176.300 -0.148 0.000 1.110 126 D CA 0.495 54.401 54.000 -0.157 0.000 0.835 126 D CB 0.073 40.859 40.800 -0.022 0.000 0.965 126 D HN 0.635 nan 8.370 nan 0.000 0.505 127 F N -1.253 118.654 119.950 -0.073 0.000 2.746 127 F HA 0.288 4.814 4.527 -0.000 0.000 0.297 127 F C 0.603 176.352 175.800 -0.086 0.000 1.113 127 F CA -0.488 57.476 58.000 -0.060 0.000 1.367 127 F CB -0.674 38.304 39.000 -0.036 0.000 1.111 127 F HN -0.355 nan 8.300 nan 0.000 0.590 128 V N 1.937 121.321 119.914 -0.883 0.000 3.096 128 V HA 0.108 4.228 4.120 -0.000 0.000 0.306 128 V C 0.029 175.966 176.094 -0.263 0.000 1.088 128 V CA -0.165 61.795 62.300 -0.567 0.000 1.129 128 V CB 1.113 32.429 31.823 -0.846 0.000 1.014 128 V HN 0.370 nan 8.190 nan 0.000 0.486 129 E N 2.517 122.625 120.200 -0.153 0.000 2.873 129 E HA 0.350 4.700 4.350 -0.000 0.000 0.232 129 E C -0.647 175.904 176.600 -0.082 0.000 1.123 129 E CA -0.404 55.941 56.400 -0.091 0.000 0.809 129 E CB 0.164 29.841 29.700 -0.038 0.000 1.366 129 E HN 0.573 nan 8.360 nan 0.000 0.400 130 L N 4.295 125.456 121.223 -0.104 0.000 2.742 130 L HA -0.022 4.318 4.340 -0.000 0.000 0.297 130 L C -1.460 175.363 176.870 -0.078 0.000 1.238 130 L CA -0.396 54.387 54.840 -0.094 0.000 0.895 130 L CB -0.162 41.830 42.059 -0.111 0.000 1.166 130 L HN 0.509 nan 8.230 nan 0.000 0.494 131 P HA -0.056 nan 4.420 nan 0.000 0.268 131 P C 0.364 177.618 177.300 -0.077 0.000 1.205 131 P CA -0.561 62.509 63.100 -0.050 0.000 0.771 131 P CB 0.761 32.448 31.700 -0.021 0.000 0.858 132 M N 1.497 121.070 119.600 -0.045 0.000 2.703 132 M HA -0.115 4.365 4.480 -0.000 0.000 0.253 132 M C 0.877 177.144 176.300 -0.054 0.000 1.060 132 M CA 1.197 56.469 55.300 -0.047 0.000 1.059 132 M CB -1.353 31.236 32.600 -0.018 0.000 1.399 132 M HN 0.311 nan 8.290 nan 0.000 0.526 133 D N -0.637 119.722 120.400 -0.067 0.000 2.296 133 D HA 0.104 4.744 4.640 -0.000 0.000 0.248 133 D C 1.610 177.613 176.300 -0.496 0.000 1.162 133 D CA 1.245 55.231 54.000 -0.024 0.000 0.956 133 D CB -0.383 40.569 40.800 0.255 0.000 1.011 133 D HN 0.277 nan 8.370 nan 0.000 0.404 134 A N 1.047 123.074 122.820 -1.322 0.000 2.194 134 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 134 A C 2.046 179.147 177.584 -0.805 0.000 1.162 134 A CA 1.467 52.289 52.037 -2.025 0.000 0.674 134 A CB -0.784 17.327 19.000 -1.482 0.000 0.789 134 A HN 0.297 nan 8.150 nan 0.000 0.470 135 M N -0.624 118.700 119.600 -0.460 0.000 2.324 135 M HA -0.234 4.246 4.480 -0.000 0.000 0.255 135 M C 1.463 177.628 176.300 -0.225 0.000 1.088 135 M CA 2.075 57.223 55.300 -0.254 0.000 1.048 135 M CB -0.275 32.231 32.600 -0.157 0.000 1.383 135 M HN 0.370 nan 8.290 nan 0.000 0.418 136 K N -2.326 117.917 120.400 -0.262 0.000 2.360 136 K HA 0.155 4.474 4.320 -0.000 0.000 0.196 136 K C 1.711 178.166 176.600 -0.241 0.000 1.049 136 K CA 0.629 56.807 56.287 -0.182 0.000 1.049 136 K CB 0.379 32.822 32.500 -0.094 0.000 0.881 136 K HN 0.316 nan 8.250 nan 0.000 0.542 137 S N -0.083 115.416 115.700 -0.335 0.000 2.731 137 S HA 0.166 4.636 4.470 -0.000 0.000 0.244 137 S C 0.190 174.497 174.600 -0.487 0.000 1.084 137 S CA -0.391 57.623 58.200 -0.310 0.000 0.877 137 S CB 0.224 63.465 63.200 0.070 0.000 0.798 137 S HN 0.100 nan 8.310 nan 0.000 0.496 138 L N 2.301 123.274 121.223 -0.418 0.000 2.439 138 L HA 0.324 4.664 4.340 -0.000 0.000 0.269 138 L C -1.111 175.579 176.870 -0.299 0.000 1.179 138 L CA 0.229 54.893 54.840 -0.293 0.000 0.828 138 L CB 0.467 42.420 42.059 -0.177 0.000 1.106 138 L HN 0.382 nan 8.230 nan 0.000 0.467 139 W N 6.182 127.389 121.300 -0.156 0.000 2.317 139 W HA 0.147 4.807 4.660 -0.000 0.000 0.290 139 W C 0.599 176.947 176.519 -0.284 0.000 0.937 139 W CA -1.065 56.062 57.345 -0.363 0.000 1.790 139 W CB -0.096 28.962 29.460 -0.670 0.000 1.847 139 W HN 0.743 nan 8.180 nan 0.000 0.411 140 Y N 1.845 122.129 120.300 -0.026 0.000 2.136 140 Y HA -0.417 4.133 4.550 -0.000 0.000 0.271 140 Y C 1.890 177.896 175.900 0.176 0.000 1.252 140 Y CA 2.803 60.920 58.100 0.028 0.000 1.117 140 Y CB -0.068 38.402 38.460 0.017 0.000 0.932 140 Y HN -0.012 nan 8.280 nan 0.000 0.512 141 S N 0.557 116.406 115.700 0.249 0.000 2.685 141 S HA 0.011 4.481 4.470 -0.000 0.000 0.240 141 S C 1.185 175.881 174.600 0.160 0.000 0.967 141 S CA 0.021 58.383 58.200 0.269 0.000 1.009 141 S CB -0.283 63.124 63.200 0.345 0.000 0.776 141 S HN 0.476 nan 8.310 nan 0.000 0.467 142 N N 2.438 121.157 118.700 0.032 0.000 2.149 142 N HA -0.051 4.688 4.740 -0.000 0.000 0.188 142 N C 1.476 177.075 175.510 0.149 0.000 1.019 142 N CA 0.873 53.960 53.050 0.062 0.000 0.857 142 N CB -0.250 38.309 38.487 0.121 0.000 0.997 142 N HN 0.512 nan 8.380 nan 0.000 0.426 143 I N 0.900 121.594 120.570 0.207 0.000 2.264 143 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 143 I C 2.103 178.291 176.117 0.117 0.000 1.111 143 I CA 0.878 62.297 61.300 0.198 0.000 1.382 143 I CB -0.037 38.125 38.000 0.269 0.000 1.060 143 I HN 0.117 nan 8.210 nan 0.000 0.418 144 L N 1.038 122.313 121.223 0.088 0.000 2.017 144 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 144 L C 2.811 179.710 176.870 0.048 0.000 1.073 144 L CA 2.595 57.456 54.840 0.035 0.000 0.745 144 L CB -1.353 40.729 42.059 0.038 0.000 0.894 144 L HN 0.596 nan 8.230 nan 0.000 0.432 145 C N 0.673 120.023 119.300 0.083 0.000 2.440 145 C HA -0.024 4.436 4.460 -0.000 0.000 0.278 145 C C 2.883 177.765 174.990 -0.180 0.000 1.295 145 C CA 0.741 59.731 59.018 -0.047 0.000 1.738 145 C CB -1.587 26.206 27.740 0.088 0.000 1.987 145 C HN 0.659 nan 8.230 nan 0.000 0.492 146 G N 0.389 109.085 108.800 -0.173 0.000 2.408 146 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 146 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 146 G C 1.701 176.659 174.900 0.097 0.000 1.150 146 G CA 1.267 46.358 45.100 -0.015 0.000 0.776 146 G HN 0.491 nan 8.290 nan 0.000 0.542 147 V N 1.213 121.169 119.914 0.071 0.000 2.392 147 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 147 V C 2.882 178.988 176.094 0.020 0.000 1.059 147 V CA 1.324 63.658 62.300 0.057 0.000 1.051 147 V CB -0.475 31.366 31.823 0.030 0.000 0.658 147 V HN 0.354 nan 8.190 nan 0.000 0.455 148 L N -0.042 121.188 121.223 0.012 0.000 2.017 148 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 148 L C 2.595 179.448 176.870 -0.029 0.000 1.073 148 L CA 2.148 56.986 54.840 -0.003 0.000 0.745 148 L CB -0.703 41.341 42.059 -0.025 0.000 0.894 148 L HN 0.312 nan 8.230 nan 0.000 0.432 149 K N 0.589 120.977 120.400 -0.020 0.000 2.032 149 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 149 K C 1.998 178.488 176.600 -0.183 0.000 1.048 149 K CA 1.628 57.903 56.287 -0.020 0.000 0.927 149 K CB -0.501 32.082 32.500 0.138 0.000 0.712 149 K HN 0.237 nan 8.250 nan 0.000 0.441 150 G N -0.619 108.009 108.800 -0.288 0.000 2.408 150 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 150 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 150 G C 1.443 176.202 174.900 -0.236 0.000 1.150 150 G CA 0.880 45.652 45.100 -0.548 0.000 0.776 150 G HN 0.365 nan 8.290 nan 0.000 0.542 151 S N 0.690 116.323 115.700 -0.111 0.000 2.355 151 S HA -0.012 4.458 4.470 -0.000 0.000 0.222 151 S C 2.295 176.854 174.600 -0.068 0.000 1.031 151 S CA 0.849 59.012 58.200 -0.062 0.000 0.993 151 S CB -0.279 62.896 63.200 -0.042 0.000 0.859 151 S HN 0.307 nan 8.310 nan 0.000 0.453 152 L N 1.343 122.526 121.223 -0.067 0.000 2.017 152 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 152 L C 2.706 179.550 176.870 -0.043 0.000 1.073 152 L CA 1.299 56.112 54.840 -0.046 0.000 0.745 152 L CB -0.558 41.490 42.059 -0.018 0.000 0.894 152 L HN 0.311 nan 8.230 nan 0.000 0.432 153 E N -0.213 119.942 120.200 -0.074 0.000 2.118 153 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 153 E C 2.234 178.814 176.600 -0.032 0.000 0.992 153 E CA 1.057 57.420 56.400 -0.062 0.000 0.804 153 E CB 0.028 29.646 29.700 -0.137 0.000 0.741 153 E HN 0.357 nan 8.360 nan 0.000 0.458 154 M N 0.008 119.586 119.600 -0.038 0.000 2.460 154 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 154 M C 1.161 177.470 176.300 0.015 0.000 1.071 154 M CA 0.829 56.133 55.300 0.006 0.000 1.096 154 M CB 0.329 32.940 32.600 0.019 0.000 1.408 154 M HN -0.092 nan 8.290 nan 0.000 0.463 155 V N 0.518 120.434 119.914 0.002 0.000 2.940 155 V HA 0.088 4.208 4.120 -0.000 0.000 0.366 155 V C 0.492 176.589 176.094 0.006 0.000 1.353 155 V CA -0.043 62.261 62.300 0.008 0.000 1.232 155 V CB 0.155 31.978 31.823 0.000 0.000 1.278 155 V HN 0.419 nan 8.190 nan 0.000 0.546 156 Q N -1.345 118.460 119.800 0.009 0.000 2.306 156 Q HA -0.250 4.090 4.340 -0.000 0.000 0.149 156 Q C 0.467 176.473 176.000 0.010 0.000 0.719 156 Q CA 1.358 57.168 55.803 0.012 0.000 1.328 156 Q CB -1.362 27.384 28.738 0.014 0.000 1.281 156 Q HN 0.577 nan 8.270 nan 0.000 0.978 157 L N 2.912 124.138 121.223 0.005 0.000 2.433 157 L HA 0.193 4.533 4.340 -0.000 0.000 0.275 157 L C 0.762 177.643 176.870 0.018 0.000 1.128 157 L CA 0.124 54.971 54.840 0.012 0.000 0.875 157 L CB 0.205 42.270 42.059 0.010 0.000 1.171 157 L HN -0.024 nan 8.230 nan 0.000 0.463 158 D N 4.351 124.769 120.400 0.030 0.000 2.500 158 D HA 0.241 4.881 4.640 -0.000 0.000 0.219 158 D C -0.574 175.761 176.300 0.058 0.000 1.137 158 D CA -0.318 53.705 54.000 0.038 0.000 0.946 158 D CB 0.556 41.380 40.800 0.039 0.000 1.022 158 D HN 0.478 nan 8.370 nan 0.000 0.518 159 C N 1.632 120.973 119.300 0.069 0.000 2.531 159 C HA 0.546 5.006 4.460 -0.000 0.000 0.369 159 C C 0.135 175.211 174.990 0.144 0.000 1.258 159 C CA -0.882 58.201 59.018 0.108 0.000 1.876 159 C CB 1.365 29.174 27.740 0.116 0.000 2.256 159 C HN 0.460 nan 8.230 nan 0.000 0.510 160 D N 1.013 121.534 120.400 0.201 0.000 2.446 160 D HA 0.466 5.106 4.640 -0.000 0.000 0.251 160 D C -0.693 175.877 176.300 0.450 0.000 1.137 160 D CA 0.026 54.193 54.000 0.279 0.000 0.890 160 D CB 1.250 42.163 40.800 0.189 0.000 1.071 160 D HN 0.344 nan 8.370 nan 0.000 0.528 161 V N 3.364 123.465 119.914 0.311 0.000 2.432 161 V HA 0.705 4.825 4.120 -0.000 0.000 0.275 161 V C -0.184 176.048 176.094 0.231 0.000 1.043 161 V CA -0.670 61.704 62.300 0.123 0.000 0.925 161 V CB 0.218 31.999 31.823 -0.070 0.000 0.985 161 V HN 0.565 nan 8.190 nan 0.000 0.466 162 W N 4.176 125.339 121.300 -0.228 0.000 3.298 162 W HA 0.739 5.398 4.660 -0.000 0.000 0.302 162 W C -1.990 174.298 176.519 -0.385 0.000 1.255 162 W CA -1.295 55.919 57.345 -0.218 0.000 1.196 162 W CB 0.562 29.976 29.460 -0.076 0.000 1.364 162 W HN 0.329 nan 8.180 nan 0.000 0.566 163 F N 1.715 121.139 119.950 -0.876 0.000 2.378 163 F HA 0.527 5.054 4.527 -0.000 0.000 0.319 163 F C 0.921 176.266 175.800 -0.759 0.000 1.155 163 F CA -0.418 56.920 58.000 -1.103 0.000 1.157 163 F CB 1.308 39.245 39.000 -1.773 0.000 1.252 163 F HN 0.297 nan 8.300 nan 0.000 0.550 164 V N -0.878 118.876 119.914 -0.266 0.000 3.283 164 V HA 0.164 4.284 4.120 -0.000 0.000 0.265 164 V C -0.446 175.710 176.094 0.104 0.000 1.672 164 V CA 0.136 62.444 62.300 0.014 0.000 1.020 164 V CB 0.448 32.209 31.823 -0.104 0.000 0.854 164 V HN 0.670 nan 8.190 nan 0.000 0.408 165 S N 0.534 116.265 115.700 0.052 0.000 2.562 165 S HA 0.604 5.074 4.470 -0.000 0.000 0.274 165 S C -2.564 172.145 174.600 0.182 0.000 1.160 165 S CA -0.325 57.939 58.200 0.107 0.000 0.933 165 S CB 1.952 65.150 63.200 -0.004 0.000 1.100 165 S HN 0.290 nan 8.310 nan 0.000 0.468 166 D N 3.913 124.460 120.400 0.245 0.000 2.763 166 D HA 0.319 4.959 4.640 -0.000 0.000 0.235 166 D C 1.228 177.612 176.300 0.140 0.000 1.334 166 D CA -0.547 53.611 54.000 0.263 0.000 0.950 166 D CB 1.146 42.170 40.800 0.373 0.000 1.433 166 D HN 0.392 nan 8.370 nan 0.000 0.580 167 I N 3.423 124.042 120.570 0.082 0.000 2.121 167 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 167 I C 2.561 178.693 176.117 0.025 0.000 1.047 167 I CA 1.289 62.610 61.300 0.036 0.000 1.308 167 I CB -0.811 37.195 38.000 0.010 0.000 1.015 167 I HN 0.517 nan 8.210 nan 0.000 0.410 168 L N -0.040 121.192 121.223 0.014 0.000 2.123 168 L HA -0.260 4.080 4.340 -0.000 0.000 0.217 168 L C 2.021 178.883 176.870 -0.013 0.000 1.081 168 L CA 1.545 56.371 54.840 -0.024 0.000 0.772 168 L CB -0.732 41.306 42.059 -0.035 0.000 0.890 168 L HN 0.337 nan 8.230 nan 0.000 0.437 169 R N 0.273 120.791 120.500 0.030 0.000 2.752 169 R HA 0.155 4.495 4.340 -0.000 0.000 0.279 169 R C 1.110 177.420 176.300 0.016 0.000 1.212 169 R CA 0.563 56.670 56.100 0.012 0.000 1.169 169 R CB -0.007 30.319 30.300 0.043 0.000 1.286 169 R HN 0.442 nan 8.270 nan 0.000 0.564 170 G N 1.479 110.284 108.800 0.008 0.000 2.203 170 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.263 170 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.263 170 G C -0.054 174.859 174.900 0.022 0.000 1.012 170 G CA 0.334 45.439 45.100 0.008 0.000 0.749 170 G HN 0.354 nan 8.290 nan 0.000 0.512 171 D N -0.503 119.921 120.400 0.040 0.000 2.377 171 D HA 0.366 5.006 4.640 -0.000 0.000 0.245 171 D C 1.445 177.761 176.300 0.027 0.000 1.196 171 D CA 0.402 54.429 54.000 0.046 0.000 0.962 171 D CB 1.088 41.933 40.800 0.074 0.000 1.127 171 D HN 0.060 nan 8.370 nan 0.000 0.471 172 S N -0.577 115.135 115.700 0.020 0.000 2.489 172 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 172 S C 0.494 175.094 174.600 -0.001 0.000 0.995 172 S CA 1.103 59.307 58.200 0.007 0.000 0.934 172 S CB 0.212 63.414 63.200 0.004 0.000 0.771 172 S HN 0.406 nan 8.310 nan 0.000 0.522 173 Q N -1.253 118.547 119.800 -0.000 0.000 2.728 173 Q HA 0.337 4.677 4.340 -0.000 0.000 0.378 173 Q C -1.301 174.694 176.000 -0.008 0.000 0.670 173 Q CA -0.693 55.101 55.803 -0.015 0.000 0.915 173 Q CB 1.242 29.956 28.738 -0.040 0.000 1.128 173 Q HN 0.180 nan 8.270 nan 0.000 0.483 174 T N 0.028 114.556 114.554 -0.044 0.000 3.143 174 T HA 0.399 4.749 4.350 -0.000 0.000 0.312 174 T C -1.941 172.652 174.700 -0.178 0.000 0.986 174 T CA -0.452 61.613 62.100 -0.058 0.000 1.024 174 T CB 1.120 69.972 68.868 -0.027 0.000 1.030 174 T HN 0.560 nan 8.240 nan 0.000 0.448 175 E N 6.311 126.340 120.200 -0.286 0.000 2.361 175 E HA 0.333 4.683 4.350 -0.000 0.000 0.270 175 E C -1.096 175.083 176.600 -0.702 0.000 0.911 175 E CA -0.855 55.286 56.400 -0.432 0.000 0.818 175 E CB 0.793 30.294 29.700 -0.331 0.000 1.332 175 E HN 0.519 nan 8.360 nan 0.000 0.402 176 I N 3.904 123.979 120.570 -0.825 0.000 2.301 176 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 176 I C 0.469 176.014 176.117 -0.954 0.000 1.046 176 I CA -0.472 60.213 61.300 -1.026 0.000 1.282 176 I CB 0.467 37.925 38.000 -0.904 0.000 1.409 176 I HN 0.440 nan 8.210 nan 0.000 0.484 177 K N 4.614 124.328 120.400 -1.143 0.000 2.249 177 K HA 0.473 4.793 4.320 -0.000 0.000 0.280 177 K C -0.577 175.504 176.600 -0.864 0.000 1.033 177 K CA -0.308 55.278 56.287 -1.167 0.000 0.946 177 K CB 1.440 32.882 32.500 -1.764 0.000 1.005 177 K HN 0.335 nan 8.250 nan 0.000 0.469 178 V N 4.785 124.321 119.914 -0.630 0.000 2.315 178 V HA 0.127 4.247 4.120 -0.000 0.000 0.265 178 V C -0.164 176.019 176.094 0.148 0.000 1.019 178 V CA -0.800 61.371 62.300 -0.215 0.000 0.824 178 V CB 0.707 32.373 31.823 -0.262 0.000 1.072 178 V HN 0.657 nan 8.190 nan 0.000 0.448 179 K N 3.499 124.054 120.400 0.259 0.000 2.237 179 K HA 0.510 4.830 4.320 -0.000 0.000 0.270 179 K C -0.753 175.974 176.600 0.211 0.000 1.015 179 K CA -0.443 56.014 56.287 0.284 0.000 0.949 179 K CB 1.266 33.972 32.500 0.343 0.000 0.976 179 K HN 0.519 nan 8.250 nan 0.000 0.472 180 L N 4.291 125.615 121.223 0.168 0.000 2.309 180 L HA 0.237 4.577 4.340 -0.000 0.000 0.282 180 L C 0.218 177.140 176.870 0.085 0.000 1.036 180 L CA -0.173 54.736 54.840 0.114 0.000 0.806 180 L CB 1.276 43.388 42.059 0.088 0.000 1.220 180 L HN 0.894 nan 8.230 nan 0.000 0.429 181 N N 2.821 121.563 118.700 0.069 0.000 2.607 181 N HA 0.183 4.923 4.740 -0.000 0.000 0.207 181 N C -0.662 174.871 175.510 0.038 0.000 1.040 181 N CA -0.240 52.841 53.050 0.051 0.000 0.947 181 N CB 0.500 39.017 38.487 0.050 0.000 1.293 181 N HN 0.523 nan 8.380 nan 0.000 0.446 182 R N 0.020 120.542 120.500 0.036 0.000 2.728 182 R HA 0.455 4.795 4.340 -0.000 0.000 0.274 182 R C -1.888 174.427 176.300 0.025 0.000 1.030 182 R CA -0.691 55.425 56.100 0.027 0.000 0.876 182 R CB 0.938 31.253 30.300 0.025 0.000 1.259 182 R HN -0.124 nan 8.270 nan 0.000 0.468 183 I N 2.316 122.898 120.570 0.019 0.000 2.362 183 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 183 I C 0.021 176.148 176.117 0.017 0.000 0.994 183 I CA -1.035 60.274 61.300 0.016 0.000 1.158 183 I CB 1.604 39.610 38.000 0.010 0.000 1.315 183 I HN 0.306 nan 8.210 nan 0.000 0.451 184 L N 5.964 127.198 121.223 0.019 0.000 2.418 184 L HA 0.368 4.707 4.340 -0.000 0.000 0.265 184 L C 0.364 177.245 176.870 0.019 0.000 1.143 184 L CA -0.318 54.535 54.840 0.021 0.000 0.809 184 L CB 0.670 42.744 42.059 0.026 0.000 1.124 184 L HN 0.601 nan 8.230 nan 0.000 0.456 185 K N 1.150 121.561 120.400 0.019 0.000 2.240 185 K HA 0.369 4.689 4.320 -0.000 0.000 0.237 185 K C -1.475 175.136 176.600 0.019 0.000 1.027 185 K CA -0.651 55.646 56.287 0.017 0.000 0.937 185 K CB 1.240 33.748 32.500 0.015 0.000 1.171 185 K HN 0.752 nan 8.250 nan 0.000 0.479 186 D N 0.976 121.387 120.400 0.018 0.000 2.861 186 D HA 0.262 4.902 4.640 -0.000 0.000 0.216 186 D C -1.063 175.247 176.300 0.017 0.000 1.323 186 D CA -0.517 53.495 54.000 0.019 0.000 0.917 186 D CB 1.670 42.483 40.800 0.021 0.000 1.582 186 D HN 0.572 nan 8.370 nan 0.000 0.576 187 E N 0.782 120.991 120.200 0.016 0.000 2.442 187 E HA 0.744 5.093 4.350 -0.000 0.000 0.271 187 E C -1.505 175.104 176.600 0.014 0.000 1.002 187 E CA -0.932 55.477 56.400 0.014 0.000 0.864 187 E CB 2.570 32.277 29.700 0.013 0.000 1.573 187 E HN 0.480 nan 8.360 nan 0.000 0.456 188 I N 2.177 122.755 120.570 0.013 0.000 2.540 188 I HA 0.419 4.589 4.170 -0.000 0.000 0.280 188 I C -2.598 173.525 176.117 0.011 0.000 1.083 188 I CA -1.751 59.556 61.300 0.012 0.000 1.080 188 I CB 1.529 39.537 38.000 0.012 0.000 1.205 188 I HN 0.376 nan 8.210 nan 0.000 0.459 189 P HA 0.431 nan 4.420 nan 0.000 0.292 189 P C 0.030 177.335 177.300 0.009 0.000 1.326 189 P CA -0.445 62.660 63.100 0.009 0.000 0.787 189 P CB 1.248 32.953 31.700 0.009 0.000 0.903 190 I N 0.938 121.513 120.570 0.008 0.000 4.033 190 I HA 0.140 4.310 4.170 -0.000 0.000 0.296 190 I C 1.579 177.700 176.117 0.007 0.000 1.210 190 I CA 0.717 62.021 61.300 0.007 0.000 1.341 190 I CB -0.947 37.057 38.000 0.007 0.000 1.369 190 I HN 0.421 nan 8.210 nan 0.000 0.453 191 G N 1.024 109.827 108.800 0.006 0.000 2.832 191 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.187 191 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.187 191 G C -0.270 174.633 174.900 0.005 0.000 1.817 191 G CA 0.060 45.163 45.100 0.006 0.000 0.896 191 G HN 0.242 nan 8.290 nan 0.000 0.453 192 E N 1.779 121.982 120.200 0.005 0.000 1.936 192 E HA 0.305 4.655 4.350 -0.000 0.000 0.267 192 E C -0.731 175.872 176.600 0.005 0.000 1.076 192 E CA -0.177 56.226 56.400 0.005 0.000 0.870 192 E CB 0.822 30.525 29.700 0.004 0.000 1.093 192 E HN 0.304 nan 8.360 nan 0.000 0.411 193 D N 0.000 120.403 120.400 0.005 0.000 6.856 193 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 193 D CA 0.000 54.003 54.000 0.006 0.000 0.868 193 D CB 0.000 40.804 40.800 0.006 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683