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 1agj_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVSAEEIKKH EEKWNKYYGV NAFNLPKELF SKVDEKDRQK YPYNTIGNVF DATA SEQUENCE VKGQTSATGV LIGKNTVLTN RHIAKFANGD PSKVSFRPSI NTDDNGNTET DATA SEQUENCE PYGEYEVKEI LQEPFGAGVD LALIRLKPDQ NGVSLGDKIS PAKIGTSNDL DATA SEQUENCE KDGDKLELIG YPFDHKVNQM HRSEIELTTL SRGLRYYGFT VPGNSGSGIF DATA SEQUENCE NSNGELVGIH SSKVSHLDRE HQINYGVGIG NYVKRIINEK NE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.559 176.600 -0.068 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 1 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 2 V N -0.197 119.668 119.914 -0.083 0.000 2.630 2 V HA 0.710 4.849 4.120 0.033 0.000 0.305 2 V C 0.551 176.604 176.094 -0.068 0.000 1.046 2 V CA -0.705 61.541 62.300 -0.089 0.000 0.934 2 V CB 1.297 33.037 31.823 -0.140 0.000 1.003 2 V HN 0.714 nan 8.190 nan 0.000 0.451 3 S N 2.518 118.187 115.700 -0.052 0.000 2.600 3 S HA 0.540 5.029 4.470 0.033 0.000 0.265 3 S C 1.290 175.868 174.600 -0.036 0.000 1.325 3 S CA 0.018 58.197 58.200 -0.035 0.000 1.002 3 S CB 1.250 64.437 63.200 -0.021 0.000 0.921 3 S HN 1.687 nan 8.310 nan 0.000 0.554 4 A N 0.519 123.327 122.820 -0.020 0.000 2.014 4 A HA 0.025 4.364 4.320 0.033 0.000 0.218 4 A C 1.948 179.529 177.584 -0.004 0.000 1.163 4 A CA 1.244 53.274 52.037 -0.012 0.000 0.652 4 A CB -0.917 18.084 19.000 0.002 0.000 0.808 4 A HN 0.854 nan 8.150 nan 0.000 0.449 5 E N -0.006 120.193 120.200 -0.001 0.000 2.051 5 E HA -0.164 4.206 4.350 0.033 0.000 0.192 5 E C 1.928 178.536 176.600 0.014 0.000 0.991 5 E CA 1.435 57.842 56.400 0.010 0.000 0.799 5 E CB -0.230 29.476 29.700 0.009 0.000 0.748 5 E HN 0.752 nan 8.360 nan 0.000 0.449 6 E N -0.032 120.168 120.200 -0.001 0.000 2.110 6 E HA -0.167 4.203 4.350 0.033 0.000 0.193 6 E C 1.903 178.505 176.600 0.004 0.000 0.988 6 E CA 0.714 57.116 56.400 0.004 0.000 0.804 6 E CB 0.040 29.723 29.700 -0.029 0.000 0.745 6 E HN 0.184 nan 8.360 nan 0.000 0.458 7 I N 1.024 121.562 120.570 -0.053 0.000 2.142 7 I HA -0.248 3.941 4.170 0.033 0.000 0.240 7 I C 2.506 178.631 176.117 0.014 0.000 1.078 7 I CA 1.078 62.307 61.300 -0.118 0.000 1.343 7 I CB -0.713 37.180 38.000 -0.178 0.000 1.046 7 I HN 0.079 nan 8.210 nan 0.000 0.405 8 K N 1.329 121.752 120.400 0.039 0.000 2.103 8 K HA -0.218 4.122 4.320 0.033 0.000 0.207 8 K C 2.010 178.667 176.600 0.095 0.000 1.048 8 K CA 1.456 57.788 56.287 0.076 0.000 0.930 8 K CB -0.211 32.322 32.500 0.056 0.000 0.716 8 K HN 0.065 nan 8.250 nan 0.000 0.444 9 K N -0.174 120.280 120.400 0.091 0.000 2.009 9 K HA -0.173 4.166 4.320 0.033 0.000 0.210 9 K C 2.193 178.885 176.600 0.153 0.000 1.049 9 K CA 1.885 58.231 56.287 0.098 0.000 0.929 9 K CB -0.600 31.955 32.500 0.091 0.000 0.714 9 K HN 0.305 nan 8.250 nan 0.000 0.440 10 H N 0.549 119.701 119.070 0.136 0.000 2.290 10 H HA -0.066 4.509 4.556 0.032 0.000 0.298 10 H C 1.607 177.144 175.328 0.349 0.000 1.087 10 H CA 2.355 58.574 56.048 0.285 0.000 1.291 10 H CB 0.040 29.920 29.762 0.197 0.000 1.369 10 H HN 0.341 nan 8.280 nan 0.000 0.492 11 E N -0.017 120.294 120.200 0.185 0.000 2.058 11 E HA -0.235 4.135 4.350 0.033 0.000 0.194 11 E C 2.286 179.004 176.600 0.198 0.000 0.997 11 E CA 1.299 57.826 56.400 0.212 0.000 0.801 11 E CB -0.098 29.756 29.700 0.257 0.000 0.746 11 E HN 0.659 nan 8.360 nan 0.000 0.450 12 E N 0.952 121.235 120.200 0.138 0.000 2.077 12 E HA -0.219 4.151 4.350 0.033 0.000 0.193 12 E C 2.046 178.694 176.600 0.080 0.000 0.989 12 E CA 1.035 57.492 56.400 0.095 0.000 0.800 12 E CB 0.118 29.852 29.700 0.057 0.000 0.746 12 E HN 0.021 nan 8.360 nan 0.000 0.452 13 K N -0.023 120.414 120.400 0.061 0.000 2.062 13 K HA -0.142 4.198 4.320 0.033 0.000 0.205 13 K C 1.994 178.768 176.600 0.289 0.000 1.051 13 K CA 1.065 57.350 56.287 -0.004 0.000 0.941 13 K CB -0.271 32.004 32.500 -0.375 0.000 0.719 13 K HN 0.349 nan 8.250 nan 0.000 0.440 14 W N 1.884 123.296 121.300 0.188 0.000 2.402 14 W HA -0.169 4.511 4.660 0.034 0.000 0.286 14 W C 1.511 178.264 176.519 0.391 0.000 1.221 14 W CA 1.052 58.632 57.345 0.391 0.000 1.257 14 W CB -0.171 29.334 29.460 0.074 0.000 1.120 14 W HN 0.231 nan 8.180 nan 0.000 0.551 15 N N 0.983 119.880 118.700 0.328 0.000 2.289 15 N HA -0.179 4.581 4.740 0.033 0.000 0.184 15 N C 1.540 177.050 175.510 0.001 0.000 1.016 15 N CA 1.008 54.158 53.050 0.167 0.000 0.872 15 N CB -0.144 38.424 38.487 0.136 0.000 0.973 15 N HN 0.238 nan 8.380 nan 0.000 0.433 16 K N -0.470 119.868 120.400 -0.103 0.000 2.280 16 K HA -0.144 4.195 4.320 0.033 0.000 0.202 16 K C 0.972 177.241 176.600 -0.552 0.000 1.047 16 K CA 1.098 57.167 56.287 -0.364 0.000 0.942 16 K CB -0.005 32.157 32.500 -0.563 0.000 0.739 16 K HN 0.398 nan 8.250 nan 0.000 0.457 17 Y N -2.168 117.970 120.300 -0.269 0.000 2.524 17 Y HA 0.051 4.616 4.550 0.024 0.000 0.270 17 Y C 0.988 176.376 175.900 -0.853 0.000 1.094 17 Y CA 0.229 57.982 58.100 -0.577 0.000 1.276 17 Y CB 0.372 38.389 38.460 -0.738 0.000 1.130 17 Y HN -0.014 nan 8.280 nan 0.000 0.536 18 Y N -1.827 118.402 120.300 -0.119 0.000 2.527 18 Y HA 0.372 4.943 4.550 0.035 0.000 0.247 18 Y C 1.990 177.873 175.900 -0.029 0.000 1.138 18 Y CA -0.152 57.899 58.100 -0.082 0.000 1.228 18 Y CB 0.337 38.701 38.460 -0.161 0.000 1.252 18 Y HN 0.025 nan 8.280 nan 0.000 0.531 19 G N -0.216 108.617 108.800 0.055 0.000 2.623 19 G HA2 0.132 4.112 3.960 0.033 0.000 0.214 19 G HA3 0.132 4.112 3.960 0.033 0.000 0.214 19 G C 0.188 175.094 174.900 0.010 0.000 1.138 19 G CA 0.583 45.716 45.100 0.055 0.000 0.794 19 G HN 0.113 nan 8.290 nan 0.000 0.535 20 V N -0.173 119.712 119.914 -0.049 0.000 3.046 20 V HA 0.498 4.637 4.120 0.033 0.000 0.316 20 V C -0.702 175.340 176.094 -0.087 0.000 1.104 20 V CA -1.348 60.915 62.300 -0.061 0.000 1.006 20 V CB 1.959 33.727 31.823 -0.093 0.000 1.058 20 V HN 0.144 nan 8.190 nan 0.000 0.440 21 N N 2.729 121.406 118.700 -0.039 0.000 2.412 21 N HA 0.103 4.863 4.740 0.033 0.000 0.254 21 N C 1.029 176.439 175.510 -0.166 0.000 1.232 21 N CA 0.869 53.910 53.050 -0.014 0.000 0.880 21 N CB 1.681 40.229 38.487 0.100 0.000 1.076 21 N HN 0.867 nan 8.380 nan 0.000 0.458 22 A N 4.146 126.764 122.820 -0.337 0.000 1.986 22 A HA -0.166 4.173 4.320 0.033 0.000 0.220 22 A C 1.791 179.091 177.584 -0.473 0.000 1.171 22 A CA 1.249 52.784 52.037 -0.836 0.000 0.640 22 A CB -0.701 17.565 19.000 -1.223 0.000 0.811 22 A HN 0.718 nan 8.150 nan 0.000 0.451 23 F N 0.029 119.954 119.950 -0.041 0.000 2.293 23 F HA -0.074 4.474 4.527 0.034 0.000 0.300 23 F C 1.594 177.393 175.800 -0.002 0.000 1.086 23 F CA 1.471 59.516 58.000 0.074 0.000 1.375 23 F CB -0.407 38.653 39.000 0.099 0.000 1.045 23 F HN 0.301 nan 8.300 nan 0.000 0.516 24 N N -0.251 118.509 118.700 0.100 0.000 2.276 24 N HA 0.098 4.858 4.740 0.033 0.000 0.212 24 N C -0.329 175.150 175.510 -0.051 0.000 1.127 24 N CA -0.260 52.808 53.050 0.029 0.000 0.834 24 N CB 0.300 38.799 38.487 0.019 0.000 1.014 24 N HN -0.018 nan 8.380 nan 0.000 0.491 25 L N 1.857 123.018 121.223 -0.104 0.000 2.380 25 L HA 0.294 4.653 4.340 0.033 0.000 0.273 25 L C -1.978 174.851 176.870 -0.068 0.000 1.138 25 L CA -2.210 52.538 54.840 -0.153 0.000 0.832 25 L CB 0.067 41.968 42.059 -0.264 0.000 1.124 25 L HN -0.012 nan 8.230 nan 0.000 0.454 26 P HA 0.080 nan 4.420 nan 0.000 0.268 26 P C 0.209 177.497 177.300 -0.020 0.000 1.204 26 P CA -0.096 62.973 63.100 -0.051 0.000 0.768 26 P CB 0.434 32.091 31.700 -0.072 0.000 0.842 27 K N 1.703 122.092 120.400 -0.018 0.000 2.160 27 K HA -0.234 4.105 4.320 0.033 0.000 0.206 27 K C 1.430 178.029 176.600 -0.002 0.000 1.047 27 K CA 1.678 57.954 56.287 -0.019 0.000 0.930 27 K CB -0.086 32.395 32.500 -0.031 0.000 0.720 27 K HN 0.470 nan 8.250 nan 0.000 0.450 28 E N 0.554 120.754 120.200 0.001 0.000 2.153 28 E HA -0.132 4.238 4.350 0.033 0.000 0.194 28 E C 1.739 178.372 176.600 0.055 0.000 0.988 28 E CA 0.939 57.349 56.400 0.018 0.000 0.811 28 E CB -0.008 29.695 29.700 0.005 0.000 0.746 28 E HN 0.277 nan 8.360 nan 0.000 0.466 29 L N -1.504 119.756 121.223 0.062 0.000 2.253 29 L HA 0.198 4.558 4.340 0.033 0.000 0.205 29 L C 0.131 177.155 176.870 0.258 0.000 1.078 29 L CA 0.082 55.006 54.840 0.141 0.000 0.805 29 L CB 0.353 42.441 42.059 0.048 0.000 0.963 29 L HN 0.059 nan 8.230 nan 0.000 0.459 30 F N 0.712 120.652 119.950 -0.017 0.000 2.630 30 F HA 0.456 5.001 4.527 0.030 0.000 0.325 30 F C -0.703 175.096 175.800 -0.002 0.000 1.184 30 F CA -0.968 57.026 58.000 -0.009 0.000 1.011 30 F CB 1.554 40.473 39.000 -0.135 0.000 1.268 30 F HN -0.115 nan 8.300 nan 0.000 0.480 31 S N 4.355 119.823 115.700 -0.386 0.000 2.550 31 S HA 0.503 4.992 4.470 0.033 0.000 0.270 31 S C -1.391 172.895 174.600 -0.522 0.000 1.145 31 S CA -1.192 56.780 58.200 -0.381 0.000 0.852 31 S CB 1.976 65.060 63.200 -0.193 0.000 1.119 31 S HN 0.864 nan 8.310 nan 0.000 0.465 32 K N 1.551 121.589 120.400 -0.604 0.000 2.368 32 K HA 0.426 4.765 4.320 0.033 0.000 0.282 32 K C -0.749 175.523 176.600 -0.546 0.000 1.035 32 K CA -0.528 55.200 56.287 -0.930 0.000 0.973 32 K CB 0.469 32.577 32.500 -0.654 0.000 0.957 32 K HN 0.546 nan 8.250 nan 0.000 0.474 33 V N 6.040 125.638 119.914 -0.527 0.000 2.470 33 V HA -0.025 4.114 4.120 0.033 0.000 0.276 33 V C 0.490 176.361 176.094 -0.371 0.000 1.040 33 V CA -0.462 61.564 62.300 -0.455 0.000 1.008 33 V CB 0.544 32.081 31.823 -0.476 0.000 0.990 33 V HN 0.984 nan 8.190 nan 0.000 0.477 34 D N 3.702 123.904 120.400 -0.329 0.000 2.360 34 D HA -0.030 4.629 4.640 0.033 0.000 0.242 34 D C 1.026 177.204 176.300 -0.202 0.000 1.184 34 D CA -0.264 53.597 54.000 -0.232 0.000 0.930 34 D CB 1.146 41.834 40.800 -0.188 0.000 1.161 34 D HN 0.649 nan 8.370 nan 0.000 0.447 35 E N 0.399 120.515 120.200 -0.139 0.000 2.114 35 E HA -0.282 4.088 4.350 0.033 0.000 0.199 35 E C 1.379 177.923 176.600 -0.093 0.000 1.008 35 E CA 1.488 57.827 56.400 -0.102 0.000 0.810 35 E CB 0.178 29.832 29.700 -0.077 0.000 0.739 35 E HN 0.258 nan 8.360 nan 0.000 0.456 36 K N 0.748 121.090 120.400 -0.097 0.000 2.062 36 K HA -0.082 4.258 4.320 0.033 0.000 0.205 36 K C 1.707 178.254 176.600 -0.087 0.000 1.051 36 K CA 1.344 57.587 56.287 -0.074 0.000 0.941 36 K CB -0.231 32.230 32.500 -0.065 0.000 0.719 36 K HN 0.160 nan 8.250 nan 0.000 0.440 37 D N -0.047 120.249 120.400 -0.174 0.000 2.144 37 D HA -0.085 4.574 4.640 0.033 0.000 0.200 37 D C 1.835 177.996 176.300 -0.232 0.000 0.978 37 D CA 0.757 54.596 54.000 -0.268 0.000 0.833 37 D CB -0.030 40.429 40.800 -0.568 0.000 0.961 37 D HN 0.049 nan 8.370 nan 0.000 0.470 38 R N 0.392 120.765 120.500 -0.212 0.000 2.200 38 R HA -0.101 4.259 4.340 0.033 0.000 0.234 38 R C 1.866 178.208 176.300 0.070 0.000 1.127 38 R CA 1.035 57.094 56.100 -0.068 0.000 0.989 38 R CB 0.098 30.362 30.300 -0.060 0.000 0.869 38 R HN 0.359 nan 8.270 nan 0.000 0.459 39 Q N -0.465 119.368 119.800 0.055 0.000 2.392 39 Q HA 0.056 4.415 4.340 0.033 0.000 0.203 39 Q C -0.120 175.961 176.000 0.135 0.000 0.917 39 Q CA 0.526 56.399 55.803 0.117 0.000 0.939 39 Q CB 0.535 29.315 28.738 0.070 0.000 1.063 39 Q HN 0.158 nan 8.270 nan 0.000 0.516 40 K N 0.350 120.830 120.400 0.134 0.000 2.139 40 K HA 0.253 4.592 4.320 0.033 0.000 0.243 40 K C -1.028 175.685 176.600 0.187 0.000 0.983 40 K CA -0.888 55.499 56.287 0.166 0.000 0.890 40 K CB 1.133 33.729 32.500 0.160 0.000 1.090 40 K HN -0.113 nan 8.250 nan 0.000 0.445 41 Y N 2.733 123.048 120.300 0.025 0.000 2.304 41 Y HA 0.111 4.676 4.550 0.025 0.000 0.327 41 Y C -1.632 174.140 175.900 -0.214 0.000 1.209 41 Y CA -1.538 56.510 58.100 -0.086 0.000 1.299 41 Y CB 0.917 39.333 38.460 -0.073 0.000 1.249 41 Y HN 0.448 nan 8.280 nan 0.000 0.519 42 P HA -0.028 nan 4.420 nan 0.000 0.255 42 P C 0.544 177.239 177.300 -1.007 0.000 1.248 42 P CA 0.813 62.833 63.100 -1.800 0.000 0.807 42 P CB 0.074 30.352 31.700 -2.371 0.000 1.150 43 Y N 2.810 122.815 120.300 -0.491 0.000 2.193 43 Y HA -0.235 4.320 4.550 0.008 0.000 0.285 43 Y C 2.206 178.022 175.900 -0.139 0.000 1.166 43 Y CA 1.880 59.817 58.100 -0.272 0.000 1.181 43 Y CB -1.838 36.511 38.460 -0.184 0.000 0.976 43 Y HN 0.147 nan 8.280 nan 0.000 0.520 44 N N -0.268 118.462 118.700 0.049 0.000 2.609 44 N HA -0.112 4.647 4.740 0.033 0.000 0.190 44 N C 1.113 176.632 175.510 0.015 0.000 1.157 44 N CA 1.411 54.507 53.050 0.075 0.000 0.918 44 N CB -1.272 37.277 38.487 0.104 0.000 0.978 44 N HN 0.483 nan 8.380 nan 0.000 0.448 45 T N -2.965 111.578 114.554 -0.019 0.000 3.065 45 T HA 0.231 4.600 4.350 0.033 0.000 0.252 45 T C 0.662 175.467 174.700 0.175 0.000 1.099 45 T CA -0.327 61.807 62.100 0.057 0.000 1.063 45 T CB -0.054 68.844 68.868 0.049 0.000 0.948 45 T HN -0.026 nan 8.240 nan 0.000 0.506 46 I N 2.498 123.170 120.570 0.171 0.000 2.428 46 I HA 0.635 4.824 4.170 0.033 0.000 0.289 46 I C 0.941 177.261 176.117 0.338 0.000 1.019 46 I CA -0.607 60.861 61.300 0.280 0.000 1.351 46 I CB 0.555 38.684 38.000 0.214 0.000 1.412 46 I HN 0.347 nan 8.210 nan 0.000 0.513 47 G N 5.132 114.171 108.800 0.398 0.000 2.694 47 G HA2 0.263 4.243 3.960 0.033 0.000 0.290 47 G HA3 0.263 4.243 3.960 0.033 0.000 0.290 47 G C -1.119 173.770 174.900 -0.017 0.000 1.386 47 G CA -0.735 44.320 45.100 -0.075 0.000 0.872 47 G HN 0.640 nan 8.290 nan 0.000 0.475 48 N N 0.293 118.712 118.700 -0.469 0.000 2.422 48 N HA 0.296 5.055 4.740 0.033 0.000 0.266 48 N C -0.775 174.734 175.510 -0.002 0.000 1.007 48 N CA -0.354 52.495 53.050 -0.334 0.000 0.941 48 N CB 1.560 39.680 38.487 -0.611 0.000 1.115 48 N HN 0.090 nan 8.380 nan 0.000 0.492 49 V N 5.174 125.224 119.914 0.226 0.000 2.368 49 V HA 0.253 4.392 4.120 0.033 0.000 0.266 49 V C -0.423 175.811 176.094 0.233 0.000 1.045 49 V CA -0.439 62.054 62.300 0.322 0.000 0.899 49 V CB -0.088 31.890 31.823 0.259 0.000 1.006 49 V HN 0.507 nan 8.190 nan 0.000 0.470 50 F N 5.896 125.877 119.950 0.052 0.000 2.402 50 F HA 0.610 5.156 4.527 0.032 0.000 0.355 50 F C -0.149 175.651 175.800 0.001 0.000 1.123 50 F CA -0.661 57.333 58.000 -0.011 0.000 1.021 50 F CB 1.586 40.573 39.000 -0.021 0.000 1.160 50 F HN 0.236 nan 8.300 nan 0.000 0.451 51 V N 6.975 126.583 119.914 -0.510 0.000 2.293 51 V HA 0.190 4.329 4.120 0.033 0.000 0.275 51 V C -0.490 175.207 176.094 -0.662 0.000 1.021 51 V CA -1.208 60.863 62.300 -0.382 0.000 0.815 51 V CB 0.751 32.450 31.823 -0.207 0.000 1.025 51 V HN 0.702 nan 8.190 nan 0.000 0.448 52 K N 3.337 123.429 120.400 -0.514 0.000 2.477 52 K HA 0.171 4.510 4.320 0.033 0.000 0.275 52 K C 1.095 177.525 176.600 -0.284 0.000 1.054 52 K CA 0.834 56.891 56.287 -0.385 0.000 1.135 52 K CB -0.311 32.157 32.500 -0.054 0.000 0.854 52 K HN 1.097 nan 8.250 nan 0.000 0.484 53 G N 1.905 110.544 108.800 -0.269 0.000 2.180 53 G HA2 -0.282 3.697 3.960 0.033 0.000 0.263 53 G HA3 -0.282 3.697 3.960 0.033 0.000 0.263 53 G C 0.512 175.286 174.900 -0.211 0.000 0.989 53 G CA 0.757 45.756 45.100 -0.168 0.000 0.692 53 G HN 0.690 nan 8.290 nan 0.000 0.526 54 Q N -1.738 117.855 119.800 -0.344 0.000 2.618 54 Q HA 0.317 4.677 4.340 0.033 0.000 0.209 54 Q C 0.956 176.564 176.000 -0.653 0.000 0.797 54 Q CA 1.410 56.972 55.803 -0.403 0.000 0.888 54 Q CB 0.579 29.138 28.738 -0.298 0.000 1.244 54 Q HN 0.481 nan 8.270 nan 0.000 0.626 55 T N -0.617 113.515 114.554 -0.704 0.000 2.802 55 T HA 0.444 4.814 4.350 0.033 0.000 0.311 55 T C -1.805 172.546 174.700 -0.581 0.000 1.405 55 T CA -0.305 61.372 62.100 -0.705 0.000 1.016 55 T CB 1.671 70.003 68.868 -0.893 0.000 1.352 55 T HN 0.015 nan 8.240 nan 0.000 0.498 56 S N 1.185 116.579 115.700 -0.510 0.000 2.774 56 S HA 0.798 5.287 4.470 0.033 0.000 0.297 56 S C -0.367 174.164 174.600 -0.115 0.000 1.143 56 S CA 0.108 58.160 58.200 -0.247 0.000 1.090 56 S CB 0.223 63.252 63.200 -0.284 0.000 1.019 56 S HN 1.044 nan 8.310 nan 0.000 0.482 57 A N 3.583 126.420 122.820 0.029 0.000 3.042 57 A HA 0.958 5.298 4.320 0.033 0.000 0.229 57 A C -0.241 177.465 177.584 0.204 0.000 1.185 57 A CA -0.665 51.445 52.037 0.121 0.000 0.844 57 A CB 0.763 19.815 19.000 0.087 0.000 1.403 57 A HN 0.622 nan 8.150 nan 0.000 0.555 58 T N -0.666 114.034 114.554 0.243 0.000 2.932 58 T HA 0.720 5.089 4.350 0.033 0.000 0.289 58 T C -0.066 174.805 174.700 0.286 0.000 1.039 58 T CA 0.100 62.392 62.100 0.320 0.000 1.024 58 T CB 1.759 70.838 68.868 0.352 0.000 1.090 58 T HN 1.421 nan 8.240 nan 0.000 0.496 59 G N -0.079 108.951 108.800 0.383 0.000 2.704 59 G HA2 0.603 4.582 3.960 0.033 0.000 0.293 59 G HA3 0.603 4.582 3.960 0.033 0.000 0.293 59 G C -1.840 173.255 174.900 0.324 0.000 1.421 59 G CA -0.539 44.743 45.100 0.303 0.000 0.870 59 G HN 0.690 nan 8.290 nan 0.000 0.492 60 V N 1.113 121.111 119.914 0.141 0.000 2.540 60 V HA 0.454 4.593 4.120 0.033 0.000 0.302 60 V C -0.298 175.818 176.094 0.036 0.000 1.035 60 V CA -0.811 61.577 62.300 0.147 0.000 0.873 60 V CB 1.613 33.487 31.823 0.086 0.000 0.992 60 V HN 0.758 nan 8.190 nan 0.000 0.428 61 L N 6.624 127.900 121.223 0.088 0.000 2.369 61 L HA 0.417 4.777 4.340 0.033 0.000 0.279 61 L C 0.595 177.476 176.870 0.017 0.000 1.108 61 L CA 0.627 55.462 54.840 -0.009 0.000 0.852 61 L CB 0.441 42.528 42.059 0.046 0.000 1.169 61 L HN 0.746 nan 8.230 nan 0.000 0.452 62 I N 1.787 122.345 120.570 -0.021 0.000 4.240 62 I HA 0.645 4.834 4.170 0.033 0.000 0.331 62 I C 0.577 176.693 176.117 -0.002 0.000 1.381 62 I CA -0.017 61.287 61.300 0.008 0.000 1.136 62 I CB 0.244 38.243 38.000 -0.002 0.000 1.137 62 I HN 0.568 nan 8.210 nan 0.000 0.411 63 G N 0.593 109.376 108.800 -0.027 0.000 2.708 63 G HA2 0.269 4.248 3.960 0.033 0.000 0.289 63 G HA3 0.269 4.248 3.960 0.033 0.000 0.289 63 G C -0.229 174.646 174.900 -0.042 0.000 1.416 63 G CA -0.536 44.547 45.100 -0.028 0.000 0.829 63 G HN -0.059 nan 8.290 nan 0.000 0.480 64 K N -0.676 119.704 120.400 -0.034 0.000 2.103 64 K HA -0.050 4.290 4.320 0.033 0.000 0.207 64 K C 0.766 177.330 176.600 -0.060 0.000 1.048 64 K CA 1.595 57.860 56.287 -0.037 0.000 0.930 64 K CB 0.030 32.519 32.500 -0.018 0.000 0.716 64 K HN 0.417 nan 8.250 nan 0.000 0.444 65 N N -0.120 118.545 118.700 -0.058 0.000 2.305 65 N HA 0.058 4.818 4.740 0.033 0.000 0.248 65 N C -1.155 174.300 175.510 -0.091 0.000 1.290 65 N CA 0.056 53.065 53.050 -0.068 0.000 0.873 65 N CB 1.831 40.305 38.487 -0.022 0.000 1.261 65 N HN -0.060 nan 8.380 nan 0.000 0.504 66 T N 0.836 115.327 114.554 -0.106 0.000 2.812 66 T HA 0.427 4.797 4.350 0.033 0.000 0.282 66 T C -0.089 174.504 174.700 -0.178 0.000 0.990 66 T CA -0.343 61.686 62.100 -0.119 0.000 0.960 66 T CB 2.749 71.575 68.868 -0.070 0.000 0.948 66 T HN -0.283 nan 8.240 nan 0.000 0.438 67 V N 4.047 123.811 119.914 -0.249 0.000 2.459 67 V HA 0.524 4.664 4.120 0.033 0.000 0.295 67 V C -0.545 175.445 176.094 -0.174 0.000 1.029 67 V CA -0.895 61.197 62.300 -0.348 0.000 0.874 67 V CB 1.745 33.125 31.823 -0.738 0.000 0.985 67 V HN 0.682 nan 8.190 nan 0.000 0.438 68 L N 5.004 126.163 121.223 -0.107 0.000 2.282 68 L HA 0.811 5.171 4.340 0.033 0.000 0.288 68 L C -0.015 176.837 176.870 -0.030 0.000 1.033 68 L CA 1.063 55.880 54.840 -0.038 0.000 0.807 68 L CB 1.530 43.569 42.059 -0.032 0.000 1.209 68 L HN 0.852 nan 8.230 nan 0.000 0.423 69 T N 2.791 117.337 114.554 -0.013 0.000 2.618 69 T HA 0.485 4.855 4.350 0.033 0.000 0.286 69 T C -0.672 174.013 174.700 -0.025 0.000 1.027 69 T CA -0.706 61.391 62.100 -0.004 0.000 1.063 69 T CB 0.917 69.793 68.868 0.013 0.000 1.440 69 T HN 0.711 nan 8.240 nan 0.000 0.505 70 N N 0.631 119.291 118.700 -0.066 0.000 2.515 70 N HA 0.357 5.116 4.740 0.033 0.000 0.279 70 N C 1.155 176.616 175.510 -0.080 0.000 1.164 70 N CA -0.614 52.377 53.050 -0.097 0.000 0.982 70 N CB 1.012 39.336 38.487 -0.272 0.000 1.170 70 N HN 0.491 nan 8.380 nan 0.000 0.474 71 R N 1.283 121.787 120.500 0.006 0.000 2.092 71 R HA -0.166 4.193 4.340 0.033 0.000 0.231 71 R C 1.931 178.230 176.300 -0.001 0.000 1.119 71 R CA 1.338 57.456 56.100 0.031 0.000 0.970 71 R CB -0.280 30.066 30.300 0.078 0.000 0.864 71 R HN 0.796 nan 8.270 nan 0.000 0.440 72 H N -0.490 118.569 119.070 -0.019 0.000 2.521 72 H HA -0.058 4.517 4.556 0.032 0.000 0.286 72 H C 1.562 176.843 175.328 -0.079 0.000 1.034 72 H CA 0.861 56.854 56.048 -0.092 0.000 1.278 72 H CB 0.114 29.844 29.762 -0.054 0.000 1.386 72 H HN 0.201 nan 8.280 nan 0.000 0.567 73 I N 1.758 122.155 120.570 -0.289 0.000 2.339 73 I HA -0.022 4.167 4.170 0.033 0.000 0.245 73 I C 2.957 179.141 176.117 0.112 0.000 1.096 73 I CA 1.044 62.352 61.300 0.013 0.000 1.408 73 I CB -1.349 36.588 38.000 -0.105 0.000 1.092 73 I HN 0.325 nan 8.210 nan 0.000 0.423 74 A N 0.689 123.514 122.820 0.008 0.000 2.019 74 A HA -0.204 4.136 4.320 0.033 0.000 0.219 74 A C 2.255 179.844 177.584 0.008 0.000 1.164 74 A CA 1.365 53.417 52.037 0.026 0.000 0.644 74 A CB -0.514 18.493 19.000 0.012 0.000 0.805 74 A HN 0.342 nan 8.150 nan 0.000 0.449 75 K N -1.340 119.018 120.400 -0.069 0.000 2.209 75 K HA -0.102 4.238 4.320 0.033 0.000 0.204 75 K C 1.360 177.880 176.600 -0.133 0.000 1.048 75 K CA 1.176 57.385 56.287 -0.130 0.000 0.940 75 K CB -0.324 32.047 32.500 -0.214 0.000 0.729 75 K HN 0.513 nan 8.250 nan 0.000 0.451 76 F N 0.963 120.907 119.950 -0.011 0.000 2.307 76 F HA -0.164 4.382 4.527 0.032 0.000 0.301 76 F C 2.283 178.062 175.800 -0.034 0.000 1.076 76 F CA 1.027 59.011 58.000 -0.026 0.000 1.383 76 F CB -0.416 38.554 39.000 -0.049 0.000 1.055 76 F HN 0.024 nan 8.300 nan 0.000 0.526 77 A N -0.272 122.626 122.820 0.131 0.000 2.167 77 A HA -0.041 4.298 4.320 0.033 0.000 0.214 77 A C 0.885 178.494 177.584 0.041 0.000 1.151 77 A CA 0.676 52.755 52.037 0.071 0.000 0.735 77 A CB -0.987 18.045 19.000 0.054 0.000 0.802 77 A HN 0.555 nan 8.150 nan 0.000 0.467 78 N N -1.859 116.857 118.700 0.026 0.000 2.727 78 N HA -0.208 4.551 4.740 0.033 0.000 0.249 78 N C 0.746 176.261 175.510 0.009 0.000 1.048 78 N CA 0.484 53.539 53.050 0.009 0.000 0.714 78 N CB -1.450 37.046 38.487 0.015 0.000 0.959 78 N HN 1.179 nan 8.380 nan 0.000 0.544 79 G N -0.317 108.488 108.800 0.009 0.000 2.189 79 G HA2 -0.352 3.627 3.960 0.033 0.000 0.267 79 G HA3 -0.352 3.627 3.960 0.033 0.000 0.267 79 G C -0.218 174.689 174.900 0.013 0.000 0.975 79 G CA 0.512 45.616 45.100 0.008 0.000 0.644 79 G HN 0.616 nan 8.290 nan 0.000 0.537 80 D N 0.786 121.197 120.400 0.018 0.000 2.441 80 D HA 0.427 5.086 4.640 0.033 0.000 0.221 80 D C -0.144 176.173 176.300 0.028 0.000 1.156 80 D CA -2.107 51.906 54.000 0.021 0.000 0.896 80 D CB 1.177 41.990 40.800 0.021 0.000 1.028 80 D HN 0.171 nan 8.370 nan 0.000 0.509 81 P HA -0.165 nan 4.420 nan 0.000 0.220 81 P C 1.218 178.546 177.300 0.047 0.000 1.148 81 P CA 0.736 63.858 63.100 0.037 0.000 0.803 81 P CB 0.127 31.847 31.700 0.033 0.000 0.782 82 S N -0.357 115.367 115.700 0.040 0.000 2.474 82 S HA -0.056 4.433 4.470 0.033 0.000 0.235 82 S C 1.712 176.341 174.600 0.049 0.000 0.997 82 S CA 0.612 58.839 58.200 0.044 0.000 0.949 82 S CB -0.780 62.441 63.200 0.035 0.000 0.766 82 S HN 0.134 nan 8.310 nan 0.000 0.517 83 K N 0.752 121.177 120.400 0.041 0.000 2.426 83 K HA 0.248 4.588 4.320 0.033 0.000 0.193 83 K C -0.199 176.422 176.600 0.035 0.000 1.028 83 K CA 0.134 56.440 56.287 0.030 0.000 1.047 83 K CB 0.426 32.936 32.500 0.017 0.000 0.821 83 K HN 0.318 nan 8.250 nan 0.000 0.513 84 V N 0.677 120.630 119.914 0.064 0.000 2.581 84 V HA 0.300 4.439 4.120 0.033 0.000 0.303 84 V C -0.225 175.960 176.094 0.151 0.000 1.041 84 V CA -0.804 61.552 62.300 0.094 0.000 0.907 84 V CB 1.823 33.699 31.823 0.087 0.000 0.994 84 V HN -0.008 nan 8.190 nan 0.000 0.442 85 S N 2.980 118.811 115.700 0.219 0.000 2.549 85 S HA 0.767 5.257 4.470 0.033 0.000 0.280 85 S C -1.651 173.150 174.600 0.335 0.000 1.109 85 S CA -0.412 57.943 58.200 0.257 0.000 0.905 85 S CB 1.419 64.767 63.200 0.247 0.000 1.081 85 S HN 0.558 nan 8.310 nan 0.000 0.477 86 F N 3.675 123.718 119.950 0.155 0.000 2.449 86 F HA 0.642 5.187 4.527 0.030 0.000 0.342 86 F C -0.363 175.526 175.800 0.148 0.000 1.127 86 F CA -0.808 57.274 58.000 0.136 0.000 0.975 86 F CB 1.240 40.311 39.000 0.118 0.000 1.146 86 F HN 0.602 nan 8.300 nan 0.000 0.444 87 R N 6.812 127.048 120.500 -0.441 0.000 2.335 87 R HA 0.348 4.707 4.340 0.033 0.000 0.302 87 R C -2.732 173.232 176.300 -0.560 0.000 1.147 87 R CA -1.946 53.943 56.100 -0.352 0.000 1.111 87 R CB 0.569 30.719 30.300 -0.250 0.000 1.122 87 R HN 0.336 nan 8.270 nan 0.000 0.557 88 P HA -0.013 nan 4.420 nan 0.000 0.271 88 P C -0.354 176.998 177.300 0.085 0.000 1.220 88 P CA 0.134 63.072 63.100 -0.270 0.000 0.768 88 P CB 1.302 32.951 31.700 -0.085 0.000 0.848 89 S N 0.349 116.153 115.700 0.172 0.000 3.533 89 S HA -0.226 4.264 4.470 0.033 0.000 0.347 89 S C 0.669 175.388 174.600 0.199 0.000 1.101 89 S CA 0.393 58.757 58.200 0.272 0.000 1.009 89 S CB -1.966 61.458 63.200 0.375 0.000 0.916 89 S HN 0.661 nan 8.310 nan 0.000 0.496 90 I N 1.172 121.810 120.570 0.113 0.000 2.754 90 I HA 0.253 4.443 4.170 0.033 0.000 0.285 90 I C 0.215 176.413 176.117 0.135 0.000 1.166 90 I CA 0.207 61.520 61.300 0.022 0.000 1.417 90 I CB 0.658 38.565 38.000 -0.155 0.000 1.382 90 I HN 0.362 nan 8.210 nan 0.000 0.588 91 N N 3.332 122.072 118.700 0.067 0.000 2.425 91 N HA 0.404 5.164 4.740 0.033 0.000 0.289 91 N C -1.730 173.800 175.510 0.033 0.000 1.074 91 N CA -0.492 52.609 53.050 0.085 0.000 0.905 91 N CB 1.808 40.325 38.487 0.049 0.000 1.586 91 N HN 0.506 nan 8.380 nan 0.000 0.490 92 T N 2.046 116.627 114.554 0.044 0.000 2.791 92 T HA 0.263 4.633 4.350 0.033 0.000 0.288 92 T C -0.625 174.085 174.700 0.017 0.000 0.999 92 T CA -0.608 61.501 62.100 0.013 0.000 0.952 92 T CB 0.541 69.413 68.868 0.006 0.000 0.938 92 T HN 0.648 nan 8.240 nan 0.000 0.444 93 D N 1.754 122.155 120.400 0.001 0.000 2.380 93 D HA 0.082 4.741 4.640 0.033 0.000 0.254 93 D C 0.621 176.921 176.300 -0.001 0.000 1.288 93 D CA -0.525 53.474 54.000 -0.001 0.000 1.008 93 D CB 0.575 41.368 40.800 -0.012 0.000 1.099 93 D HN 0.207 nan 8.370 nan 0.000 0.537 94 D N -1.338 119.060 120.400 -0.003 0.000 2.371 94 D HA -0.076 4.583 4.640 0.033 0.000 0.221 94 D C 0.405 176.697 176.300 -0.013 0.000 0.986 94 D CA 0.668 54.664 54.000 -0.006 0.000 0.899 94 D CB -0.461 40.336 40.800 -0.006 0.000 0.902 94 D HN 0.486 nan 8.370 nan 0.000 0.530 95 N N -0.626 118.066 118.700 -0.013 0.000 2.230 95 N HA 0.228 4.988 4.740 0.033 0.000 0.202 95 N C 1.040 176.541 175.510 -0.014 0.000 1.119 95 N CA 0.261 53.302 53.050 -0.015 0.000 0.851 95 N CB 1.203 39.680 38.487 -0.016 0.000 0.990 95 N HN 0.068 nan 8.380 nan 0.000 0.497 96 G N 1.271 110.063 108.800 -0.013 0.000 2.157 96 G HA2 -0.306 3.674 3.960 0.033 0.000 0.248 96 G HA3 -0.306 3.674 3.960 0.033 0.000 0.248 96 G C -0.266 174.624 174.900 -0.016 0.000 0.979 96 G CA -0.403 44.689 45.100 -0.013 0.000 0.650 96 G HN 0.494 nan 8.290 nan 0.000 0.529 97 N N 0.934 119.624 118.700 -0.017 0.000 2.411 97 N HA 0.382 5.142 4.740 0.033 0.000 0.259 97 N C -0.620 174.876 175.510 -0.023 0.000 1.103 97 N CA 0.304 53.342 53.050 -0.021 0.000 0.954 97 N CB 0.400 38.874 38.487 -0.021 0.000 1.085 97 N HN 0.084 nan 8.380 nan 0.000 0.485 98 T N 3.224 117.760 114.554 -0.030 0.000 2.771 98 T HA 0.267 4.637 4.350 0.033 0.000 0.281 98 T C -0.734 173.941 174.700 -0.040 0.000 0.982 98 T CA -0.540 61.538 62.100 -0.036 0.000 0.978 98 T CB 1.156 69.993 68.868 -0.053 0.000 0.930 98 T HN 0.483 nan 8.240 nan 0.000 0.447 99 E N 1.666 121.844 120.200 -0.038 0.000 2.222 99 E HA 0.515 4.884 4.350 0.033 0.000 0.267 99 E C -0.605 175.967 176.600 -0.047 0.000 0.884 99 E CA -1.045 55.328 56.400 -0.045 0.000 0.764 99 E CB 1.566 31.238 29.700 -0.046 0.000 1.169 99 E HN 0.598 nan 8.360 nan 0.000 0.413 100 T N -0.416 114.105 114.554 -0.055 0.000 3.241 100 T HA 0.229 4.598 4.350 0.033 0.000 0.387 100 T C -1.933 172.723 174.700 -0.073 0.000 1.451 100 T CA -1.801 60.275 62.100 -0.040 0.000 1.363 100 T CB 0.735 69.585 68.868 -0.031 0.000 1.074 100 T HN 0.173 nan 8.240 nan 0.000 0.598 101 P HA -0.160 nan 4.420 nan 0.000 0.217 101 P C 0.258 177.279 177.300 -0.465 0.000 1.148 101 P CA 1.342 64.201 63.100 -0.401 0.000 0.834 101 P CB -0.107 31.206 31.700 -0.646 0.000 0.783 102 Y N -1.241 119.103 120.300 0.073 0.000 2.584 102 Y HA 0.488 5.057 4.550 0.031 0.000 0.254 102 Y C 1.639 177.644 175.900 0.174 0.000 1.177 102 Y CA 0.146 58.328 58.100 0.137 0.000 1.216 102 Y CB 0.064 38.627 38.460 0.171 0.000 1.172 102 Y HN 0.057 nan 8.280 nan 0.000 0.529 103 G N 0.911 109.809 108.800 0.164 0.000 2.698 103 G HA2 -0.190 3.790 3.960 0.033 0.000 0.225 103 G HA3 -0.190 3.790 3.960 0.033 0.000 0.225 103 G C -0.760 174.202 174.900 0.104 0.000 1.345 103 G CA -0.889 44.252 45.100 0.069 0.000 0.871 103 G HN 0.182 nan 8.290 nan 0.000 0.540 104 E N -0.678 119.522 120.200 -0.000 0.000 2.183 104 E HA 0.553 4.923 4.350 0.033 0.000 0.271 104 E C -1.245 175.355 176.600 0.000 0.000 0.919 104 E CA -0.505 55.924 56.400 0.048 0.000 0.781 104 E CB 1.810 31.507 29.700 -0.004 0.000 1.140 104 E HN 0.387 nan 8.360 nan 0.000 0.402 105 Y N 1.001 121.370 120.300 0.114 0.000 2.377 105 Y HA 0.193 4.764 4.550 0.034 0.000 0.339 105 Y C 0.512 176.497 175.900 0.142 0.000 1.011 105 Y CA -0.542 57.646 58.100 0.145 0.000 1.093 105 Y CB 1.487 40.076 38.460 0.215 0.000 1.201 105 Y HN 0.423 nan 8.280 nan 0.000 0.455 106 E N 1.307 121.626 120.200 0.197 0.000 2.319 106 E HA 0.415 4.784 4.350 0.033 0.000 0.268 106 E C -1.147 175.557 176.600 0.174 0.000 1.050 106 E CA -0.639 55.851 56.400 0.150 0.000 0.878 106 E CB 1.411 31.159 29.700 0.081 0.000 1.066 106 E HN 0.266 nan 8.360 nan 0.000 0.406 107 V N 3.231 123.223 119.914 0.129 0.000 2.394 107 V HA 0.079 4.218 4.120 0.033 0.000 0.282 107 V C 1.062 177.198 176.094 0.069 0.000 1.031 107 V CA -0.141 62.218 62.300 0.099 0.000 0.881 107 V CB 1.399 33.273 31.823 0.085 0.000 0.982 107 V HN 0.707 nan 8.190 nan 0.000 0.451 108 K N 3.664 124.098 120.400 0.056 0.000 2.202 108 K HA 0.219 4.558 4.320 0.033 0.000 0.201 108 K C 0.542 177.157 176.600 0.025 0.000 1.051 108 K CA 0.694 57.005 56.287 0.040 0.000 0.977 108 K CB 0.573 33.097 32.500 0.039 0.000 0.792 108 K HN 0.743 nan 8.250 nan 0.000 0.469 109 E N 0.325 120.535 120.200 0.017 0.000 2.352 109 E HA 0.279 4.648 4.350 0.033 0.000 0.280 109 E C -1.632 174.968 176.600 0.000 0.000 0.930 109 E CA -0.610 55.794 56.400 0.006 0.000 0.765 109 E CB 1.670 31.368 29.700 -0.003 0.000 1.219 109 E HN 0.140 nan 8.360 nan 0.000 0.434 110 I N 4.116 124.686 120.570 0.001 0.000 2.362 110 I HA 0.248 4.438 4.170 0.033 0.000 0.289 110 I C -0.799 175.311 176.117 -0.011 0.000 0.994 110 I CA -0.845 60.454 61.300 -0.001 0.000 1.158 110 I CB 1.152 39.157 38.000 0.009 0.000 1.315 110 I HN 0.345 nan 8.210 nan 0.000 0.451 111 L N 6.602 127.814 121.223 -0.019 0.000 2.314 111 L HA 0.247 4.606 4.340 0.033 0.000 0.275 111 L C 1.313 178.177 176.870 -0.011 0.000 1.068 111 L CA 0.376 55.196 54.840 -0.034 0.000 0.894 111 L CB 0.897 42.914 42.059 -0.070 0.000 1.275 111 L HN 0.614 nan 8.230 nan 0.000 0.432 112 Q N 2.436 122.234 119.800 -0.003 0.000 2.084 112 Q HA -0.134 4.225 4.340 0.033 0.000 0.202 112 Q C -0.023 176.001 176.000 0.040 0.000 0.978 112 Q CA 1.709 57.520 55.803 0.014 0.000 0.844 112 Q CB 0.450 29.190 28.738 0.003 0.000 0.898 112 Q HN 0.739 nan 8.270 nan 0.000 0.426 113 E N -1.406 118.813 120.200 0.031 0.000 3.711 113 E HA 0.180 4.549 4.350 0.033 0.000 0.267 113 E C -2.393 174.220 176.600 0.022 0.000 1.198 113 E CA -1.083 55.361 56.400 0.074 0.000 1.150 113 E CB 0.975 30.713 29.700 0.064 0.000 1.297 113 E HN 0.191 nan 8.360 nan 0.000 0.399 114 P HA -0.007 nan 4.420 nan 0.000 0.233 114 P C 0.303 177.351 177.300 -0.422 0.000 1.167 114 P CA 0.509 63.411 63.100 -0.331 0.000 0.770 114 P CB -0.121 31.254 31.700 -0.541 0.000 0.837 115 F N -0.073 119.905 119.950 0.047 0.000 2.695 115 F HA 0.492 5.039 4.527 0.035 0.000 0.303 115 F C 1.371 177.320 175.800 0.248 0.000 1.091 115 F CA 0.461 58.542 58.000 0.135 0.000 1.300 115 F CB 0.086 39.142 39.000 0.092 0.000 1.071 115 F HN -0.025 nan 8.300 nan 0.000 0.578 116 G N 0.190 109.152 108.800 0.269 0.000 2.640 116 G HA2 0.187 4.167 3.960 0.033 0.000 0.686 116 G HA3 0.187 4.167 3.960 0.033 0.000 0.686 116 G C 0.416 175.397 174.900 0.136 0.000 1.229 116 G CA -0.676 44.529 45.100 0.176 0.000 0.796 116 G HN 0.268 nan 8.290 nan 0.000 0.654 117 A N 0.003 122.869 122.820 0.078 0.000 2.125 117 A HA 0.366 4.706 4.320 0.033 0.000 0.219 117 A C 2.438 180.055 177.584 0.054 0.000 1.156 117 A CA 2.464 54.535 52.037 0.056 0.000 0.671 117 A CB -0.287 18.729 19.000 0.026 0.000 0.794 117 A HN 2.255 nan 8.150 nan 0.000 0.459 118 G N -1.270 107.564 108.800 0.057 0.000 3.042 118 G HA2 0.381 4.360 3.960 0.033 0.000 0.212 118 G HA3 0.381 4.360 3.960 0.033 0.000 0.212 118 G C 0.018 174.962 174.900 0.074 0.000 1.166 118 G CA 0.278 45.404 45.100 0.043 0.000 0.767 118 G HN 0.216 nan 8.290 nan 0.000 0.546 119 V N 0.995 120.978 119.914 0.114 0.000 2.357 119 V HA 0.201 4.341 4.120 0.033 0.000 0.284 119 V C -0.563 175.596 176.094 0.108 0.000 1.018 119 V CA -0.866 61.507 62.300 0.121 0.000 0.841 119 V CB 1.764 33.691 31.823 0.172 0.000 0.991 119 V HN 0.101 nan 8.190 nan 0.000 0.437 120 D N 5.162 125.619 120.400 0.096 0.000 2.885 120 D HA 0.281 4.940 4.640 0.033 0.000 0.234 120 D C -0.423 175.897 176.300 0.032 0.000 1.129 120 D CA 0.539 54.600 54.000 0.103 0.000 0.991 120 D CB -0.404 40.500 40.800 0.173 0.000 1.137 120 D HN 0.403 nan 8.370 nan 0.000 0.459 121 L N 0.530 121.767 121.223 0.023 0.000 2.422 121 L HA 0.805 5.165 4.340 0.033 0.000 0.264 121 L C -0.551 176.440 176.870 0.201 0.000 0.984 121 L CA -1.038 53.783 54.840 -0.032 0.000 0.819 121 L CB 2.083 43.861 42.059 -0.469 0.000 1.330 121 L HN 0.048 nan 8.230 nan 0.000 0.410 122 A N 2.910 125.836 122.820 0.175 0.000 2.556 122 A HA 0.872 5.211 4.320 0.033 0.000 0.294 122 A C -1.556 176.122 177.584 0.158 0.000 1.091 122 A CA -0.505 51.641 52.037 0.182 0.000 0.704 122 A CB 1.810 20.855 19.000 0.075 0.000 1.300 122 A HN 0.597 nan 8.150 nan 0.000 0.406 123 L N 2.030 123.312 121.223 0.097 0.000 2.322 123 L HA 0.526 4.886 4.340 0.033 0.000 0.281 123 L C -0.953 175.909 176.870 -0.014 0.000 1.014 123 L CA -0.690 54.171 54.840 0.036 0.000 0.815 123 L CB 1.566 43.624 42.059 -0.001 0.000 1.247 123 L HN 0.481 nan 8.230 nan 0.000 0.421 124 I N 3.324 123.863 120.570 -0.052 0.000 2.362 124 I HA 0.391 4.580 4.170 0.033 0.000 0.289 124 I C 0.005 176.074 176.117 -0.081 0.000 0.994 124 I CA -0.464 60.799 61.300 -0.062 0.000 1.158 124 I CB 1.621 39.565 38.000 -0.094 0.000 1.315 124 I HN 0.580 nan 8.210 nan 0.000 0.451 125 R N 5.815 126.288 120.500 -0.044 0.000 2.255 125 R HA 0.643 5.003 4.340 0.033 0.000 0.326 125 R C -0.615 175.681 176.300 -0.007 0.000 0.986 125 R CA -0.519 55.559 56.100 -0.036 0.000 0.847 125 R CB 1.412 31.699 30.300 -0.022 0.000 1.111 125 R HN 0.486 nan 8.270 nan 0.000 0.452 126 L N 2.607 123.827 121.223 -0.006 0.000 2.399 126 L HA 0.434 4.793 4.340 0.033 0.000 0.265 126 L C 0.389 177.327 176.870 0.113 0.000 1.089 126 L CA -0.752 54.132 54.840 0.073 0.000 0.802 126 L CB 0.930 43.033 42.059 0.072 0.000 1.180 126 L HN 0.367 nan 8.230 nan 0.000 0.454 127 K N 1.768 122.274 120.400 0.178 0.000 2.118 127 K HA 0.404 4.744 4.320 0.033 0.000 0.264 127 K C -2.298 174.462 176.600 0.267 0.000 1.000 127 K CA -1.562 54.819 56.287 0.157 0.000 0.929 127 K CB 1.030 33.599 32.500 0.114 0.000 1.021 127 K HN 0.311 nan 8.250 nan 0.000 0.463 128 P HA 0.012 nan 4.420 nan 0.000 0.279 128 P C -0.952 176.457 177.300 0.183 0.000 1.282 128 P CA -0.348 62.923 63.100 0.285 0.000 0.788 128 P CB 0.288 32.084 31.700 0.159 0.000 1.139 129 D N -1.650 118.825 120.400 0.126 0.000 2.414 129 D HA -0.037 4.623 4.640 0.033 0.000 0.259 129 D C 1.340 177.621 176.300 -0.032 0.000 1.269 129 D CA -0.246 53.691 54.000 -0.106 0.000 1.028 129 D CB -0.283 40.440 40.800 -0.128 0.000 1.093 129 D HN 0.429 nan 8.370 nan 0.000 0.545 130 Q N -0.714 119.052 119.800 -0.056 0.000 2.325 130 Q HA -0.242 4.117 4.340 0.033 0.000 0.211 130 Q C 0.412 176.412 176.000 -0.000 0.000 0.988 130 Q CA 1.605 57.394 55.803 -0.025 0.000 0.887 130 Q CB -0.254 28.465 28.738 -0.031 0.000 0.915 130 Q HN 0.531 nan 8.270 nan 0.000 0.440 131 N N -1.479 117.228 118.700 0.011 0.000 2.230 131 N HA 0.183 4.943 4.740 0.033 0.000 0.202 131 N C 0.246 175.778 175.510 0.036 0.000 1.119 131 N CA 0.447 53.511 53.050 0.023 0.000 0.851 131 N CB 1.206 39.708 38.487 0.026 0.000 0.990 131 N HN 0.322 nan 8.380 nan 0.000 0.497 132 G N 0.074 108.902 108.800 0.046 0.000 2.136 132 G HA2 -0.252 3.728 3.960 0.033 0.000 0.242 132 G HA3 -0.252 3.728 3.960 0.033 0.000 0.242 132 G C -0.202 174.744 174.900 0.077 0.000 0.989 132 G CA -0.067 45.068 45.100 0.057 0.000 0.682 132 G HN 0.162 nan 8.290 nan 0.000 0.522 133 V N 1.515 121.489 119.914 0.100 0.000 2.383 133 V HA 0.565 4.705 4.120 0.033 0.000 0.275 133 V C 0.966 177.177 176.094 0.195 0.000 1.036 133 V CA -0.154 62.220 62.300 0.123 0.000 0.889 133 V CB 1.465 33.363 31.823 0.124 0.000 0.985 133 V HN 0.353 nan 8.190 nan 0.000 0.459 134 S N 3.624 119.409 115.700 0.142 0.000 2.585 134 S HA 0.207 4.696 4.470 0.033 0.000 0.273 134 S C 1.005 175.639 174.600 0.056 0.000 1.339 134 S CA -0.528 57.745 58.200 0.122 0.000 1.028 134 S CB 1.158 64.384 63.200 0.044 0.000 0.906 134 S HN 0.705 nan 8.310 nan 0.000 0.528 135 L N 3.491 124.600 121.223 -0.189 0.000 2.083 135 L HA 0.031 4.391 4.340 0.033 0.000 0.209 135 L C 2.152 178.921 176.870 -0.169 0.000 1.083 135 L CA 2.081 56.701 54.840 -0.368 0.000 0.752 135 L CB -1.262 40.307 42.059 -0.817 0.000 0.899 135 L HN 0.828 nan 8.230 nan 0.000 0.433 136 G N -1.631 107.098 108.800 -0.120 0.000 2.625 136 G HA2 -0.185 3.794 3.960 0.033 0.000 0.214 136 G HA3 -0.185 3.794 3.960 0.033 0.000 0.214 136 G C 1.115 175.997 174.900 -0.029 0.000 1.132 136 G CA 0.676 45.736 45.100 -0.067 0.000 0.782 136 G HN 0.409 nan 8.290 nan 0.000 0.538 137 D N 0.260 120.656 120.400 -0.007 0.000 2.301 137 D HA 0.049 4.708 4.640 0.033 0.000 0.206 137 D C 2.325 178.644 176.300 0.032 0.000 0.979 137 D CA 0.557 54.570 54.000 0.021 0.000 0.874 137 D CB 0.164 40.990 40.800 0.044 0.000 0.968 137 D HN 0.300 nan 8.370 nan 0.000 0.510 138 K N -0.118 120.300 120.400 0.029 0.000 2.211 138 K HA 0.187 4.526 4.320 0.033 0.000 0.201 138 K C 0.684 177.270 176.600 -0.025 0.000 1.052 138 K CA 0.601 56.924 56.287 0.059 0.000 0.973 138 K CB 1.155 33.739 32.500 0.139 0.000 0.766 138 K HN 0.085 nan 8.250 nan 0.000 0.466 139 I N 0.440 120.939 120.570 -0.117 0.000 2.582 139 I HA 0.119 4.309 4.170 0.033 0.000 0.292 139 I C -0.646 175.444 176.117 -0.044 0.000 1.066 139 I CA -0.781 60.438 61.300 -0.136 0.000 1.053 139 I CB 2.353 40.164 38.000 -0.314 0.000 1.241 139 I HN -0.188 nan 8.210 nan 0.000 0.421 140 S N 6.106 121.815 115.700 0.015 0.000 2.505 140 S HA 0.285 4.775 4.470 0.033 0.000 0.276 140 S C -2.246 172.411 174.600 0.094 0.000 1.274 140 S CA -0.907 57.316 58.200 0.038 0.000 1.053 140 S CB 0.388 63.601 63.200 0.022 0.000 0.919 140 S HN 0.309 nan 8.310 nan 0.000 0.490 141 P HA 0.126 nan 4.420 nan 0.000 0.269 141 P C -0.675 176.753 177.300 0.214 0.000 1.217 141 P CA -0.307 62.853 63.100 0.099 0.000 0.783 141 P CB 0.351 32.078 31.700 0.046 0.000 0.898 142 A N 2.192 125.160 122.820 0.245 0.000 2.483 142 A HA 0.072 4.412 4.320 0.033 0.000 0.238 142 A C 0.174 177.934 177.584 0.292 0.000 1.070 142 A CA 0.168 52.438 52.037 0.388 0.000 0.770 142 A CB -0.419 18.773 19.000 0.319 0.000 1.008 142 A HN 0.431 nan 8.150 nan 0.000 0.497 143 K N 1.424 122.049 120.400 0.374 0.000 2.297 143 K HA 0.358 4.698 4.320 0.033 0.000 0.286 143 K C -0.802 175.882 176.600 0.140 0.000 1.053 143 K CA 0.327 56.724 56.287 0.183 0.000 0.940 143 K CB 0.668 33.256 32.500 0.147 0.000 1.019 143 K HN 0.586 nan 8.250 nan 0.000 0.475 144 I N 3.101 123.709 120.570 0.064 0.000 2.337 144 I HA 0.137 4.326 4.170 0.033 0.000 0.291 144 I C 1.027 177.149 176.117 0.009 0.000 1.046 144 I CA -0.075 61.235 61.300 0.016 0.000 1.324 144 I CB 1.177 39.178 38.000 0.001 0.000 1.409 144 I HN 0.750 nan 8.210 nan 0.000 0.494 145 G N 3.879 112.674 108.800 -0.009 0.000 2.882 145 G HA2 0.512 4.492 3.960 0.033 0.000 0.164 145 G HA3 0.512 4.492 3.960 0.033 0.000 0.164 145 G C -0.508 174.379 174.900 -0.021 0.000 1.429 145 G CA -0.111 44.985 45.100 -0.006 0.000 1.059 145 G HN 0.451 nan 8.290 nan 0.000 0.581 146 T N -2.157 112.384 114.554 -0.021 0.000 2.894 146 T HA 0.438 4.807 4.350 0.033 0.000 0.309 146 T C 0.812 175.496 174.700 -0.026 0.000 1.208 146 T CA 0.346 62.433 62.100 -0.021 0.000 1.016 146 T CB 1.492 70.357 68.868 -0.005 0.000 1.192 146 T HN 0.756 nan 8.240 nan 0.000 0.491 147 S N 2.497 118.181 115.700 -0.026 0.000 2.535 147 S HA 0.086 4.576 4.470 0.033 0.000 0.214 147 S C 1.479 176.078 174.600 -0.002 0.000 0.980 147 S CA -0.121 58.066 58.200 -0.023 0.000 0.907 147 S CB -0.220 62.961 63.200 -0.032 0.000 0.790 147 S HN 0.655 nan 8.310 nan 0.000 0.510 148 N N 3.461 122.163 118.700 0.004 0.000 2.137 148 N HA -0.118 4.641 4.740 0.033 0.000 0.190 148 N C 0.602 176.122 175.510 0.015 0.000 1.017 148 N CA 1.882 54.940 53.050 0.013 0.000 0.859 148 N CB -0.456 38.040 38.487 0.015 0.000 1.002 148 N HN 0.793 nan 8.380 nan 0.000 0.428 149 D N -0.538 119.870 120.400 0.013 0.000 2.342 149 D HA 0.098 4.757 4.640 0.033 0.000 0.221 149 D C 0.232 176.544 176.300 0.019 0.000 1.101 149 D CA -0.155 53.855 54.000 0.017 0.000 0.837 149 D CB -0.299 40.510 40.800 0.015 0.000 0.938 149 D HN 0.150 nan 8.370 nan 0.000 0.508 150 L N 0.545 121.779 121.223 0.018 0.000 2.439 150 L HA 0.288 4.647 4.340 0.033 0.000 0.269 150 L C 0.549 177.440 176.870 0.035 0.000 1.179 150 L CA 0.016 54.870 54.840 0.023 0.000 0.828 150 L CB 0.645 42.714 42.059 0.016 0.000 1.106 150 L HN -0.080 nan 8.230 nan 0.000 0.467 151 K N 0.853 121.279 120.400 0.043 0.000 2.435 151 K HA 0.285 4.625 4.320 0.033 0.000 0.251 151 K C -1.136 175.506 176.600 0.071 0.000 0.954 151 K CA -1.086 55.233 56.287 0.053 0.000 0.820 151 K CB 1.829 34.356 32.500 0.046 0.000 1.292 151 K HN 0.403 nan 8.250 nan 0.000 0.436 152 D N 0.592 121.040 120.400 0.080 0.000 2.525 152 D HA -0.008 4.651 4.640 0.033 0.000 0.235 152 D C 0.985 177.348 176.300 0.105 0.000 1.137 152 D CA 2.466 56.529 54.000 0.105 0.000 0.868 152 D CB 0.705 41.566 40.800 0.102 0.000 1.180 152 D HN 0.760 nan 8.370 nan 0.000 0.465 153 G N 3.544 112.424 108.800 0.132 0.000 2.241 153 G HA2 -0.249 3.730 3.960 0.033 0.000 0.244 153 G HA3 -0.249 3.730 3.960 0.033 0.000 0.244 153 G C 0.263 175.225 174.900 0.103 0.000 0.998 153 G CA 0.280 45.451 45.100 0.119 0.000 0.621 153 G HN 0.633 nan 8.290 nan 0.000 0.519 154 D N 1.440 121.894 120.400 0.090 0.000 2.472 154 D HA 0.418 5.078 4.640 0.033 0.000 0.237 154 D C 0.620 176.966 176.300 0.076 0.000 1.141 154 D CA 0.528 54.569 54.000 0.070 0.000 0.875 154 D CB 0.611 41.443 40.800 0.053 0.000 1.192 154 D HN 0.121 nan 8.370 nan 0.000 0.450 155 K N 2.158 122.596 120.400 0.062 0.000 2.206 155 K HA 0.562 4.901 4.320 0.033 0.000 0.264 155 K C -0.218 176.405 176.600 0.037 0.000 0.967 155 K CA -0.563 55.762 56.287 0.064 0.000 0.844 155 K CB 1.553 34.095 32.500 0.070 0.000 1.099 155 K HN 0.359 nan 8.250 nan 0.000 0.441 156 L N 0.735 121.968 121.223 0.016 0.000 2.322 156 L HA 0.447 4.807 4.340 0.033 0.000 0.252 156 L C -0.194 176.679 176.870 0.004 0.000 1.055 156 L CA -1.046 53.791 54.840 -0.005 0.000 0.849 156 L CB 1.763 43.785 42.059 -0.063 0.000 1.446 156 L HN 0.318 nan 8.230 nan 0.000 0.416 157 E N 2.049 122.264 120.200 0.025 0.000 2.158 157 E HA 0.425 4.794 4.350 0.033 0.000 0.271 157 E C -1.339 175.300 176.600 0.065 0.000 0.911 157 E CA -0.445 55.986 56.400 0.051 0.000 0.767 157 E CB 2.689 32.419 29.700 0.049 0.000 1.120 157 E HN 0.365 nan 8.360 nan 0.000 0.405 158 L N 4.740 125.991 121.223 0.046 0.000 2.287 158 L HA 0.514 4.873 4.340 0.033 0.000 0.287 158 L C -1.062 175.875 176.870 0.113 0.000 1.022 158 L CA -0.476 54.391 54.840 0.044 0.000 0.814 158 L CB 0.496 42.537 42.059 -0.030 0.000 1.217 158 L HN 0.454 nan 8.230 nan 0.000 0.420 159 I N 5.348 126.012 120.570 0.157 0.000 2.436 159 I HA 0.807 4.997 4.170 0.033 0.000 0.289 159 I C 0.368 176.570 176.117 0.141 0.000 1.010 159 I CA -0.316 61.070 61.300 0.143 0.000 1.098 159 I CB 1.675 39.735 38.000 0.100 0.000 1.266 159 I HN 0.746 nan 8.210 nan 0.000 0.434 160 G N 4.045 112.900 108.800 0.092 0.000 2.494 160 G HA2 0.440 4.419 3.960 0.033 0.000 0.308 160 G HA3 0.440 4.419 3.960 0.033 0.000 0.308 160 G C -2.164 172.730 174.900 -0.011 0.000 1.263 160 G CA -0.448 44.721 45.100 0.116 0.000 0.840 160 G HN 0.277 nan 8.290 nan 0.000 0.479 161 Y N 1.755 122.189 120.300 0.224 0.000 2.587 161 Y HA 0.415 4.989 4.550 0.040 0.000 0.328 161 Y C -1.790 174.267 175.900 0.262 0.000 0.980 161 Y CA -1.981 56.267 58.100 0.248 0.000 1.272 161 Y CB 2.353 40.953 38.460 0.232 0.000 1.094 161 Y HN 0.169 nan 8.280 nan 0.000 0.503 162 P HA -0.027 nan 4.420 nan 0.000 0.237 162 P C 0.976 178.464 177.300 0.313 0.000 1.788 162 P CA 0.136 63.410 63.100 0.289 0.000 1.061 162 P CB -0.473 31.390 31.700 0.271 0.000 1.967 163 F N 3.325 123.408 119.950 0.222 0.000 2.085 163 F HA -0.310 4.236 4.527 0.031 0.000 0.299 163 F C 1.063 176.955 175.800 0.152 0.000 1.096 163 F CA 2.194 60.306 58.000 0.187 0.000 1.227 163 F CB -0.553 38.545 39.000 0.163 0.000 0.983 163 F HN 0.099 nan 8.300 nan 0.000 0.482 164 D N -2.033 118.553 120.400 0.309 0.000 2.263 164 D HA -0.174 4.485 4.640 0.033 0.000 0.208 164 D C 1.777 178.148 176.300 0.118 0.000 0.971 164 D CA 1.600 55.720 54.000 0.199 0.000 0.867 164 D CB -0.268 40.677 40.800 0.242 0.000 0.929 164 D HN 0.525 nan 8.370 nan 0.000 0.492 165 H N 0.013 119.096 119.070 0.022 0.000 2.337 165 H HA 0.242 4.818 4.556 0.033 0.000 0.311 165 H C -0.107 175.195 175.328 -0.044 0.000 1.054 165 H CA 0.839 56.871 56.048 -0.026 0.000 1.385 165 H CB 0.564 30.315 29.762 -0.019 0.000 1.437 165 H HN -0.254 nan 8.280 nan 0.000 0.553 166 K N 0.846 121.140 120.400 -0.177 0.000 2.482 166 K HA 0.289 4.629 4.320 0.033 0.000 0.251 166 K C -1.291 175.259 176.600 -0.083 0.000 0.936 166 K CA -0.898 55.290 56.287 -0.166 0.000 0.791 166 K CB 3.092 35.547 32.500 -0.075 0.000 1.213 166 K HN 0.011 nan 8.250 nan 0.000 0.428 167 V N 4.074 123.890 119.914 -0.164 0.000 2.479 167 V HA -0.018 4.122 4.120 0.033 0.000 0.281 167 V C 0.431 176.567 176.094 0.069 0.000 1.031 167 V CA -0.219 61.982 62.300 -0.165 0.000 1.038 167 V CB -0.161 31.538 31.823 -0.206 0.000 0.981 167 V HN 0.781 nan 8.190 nan 0.000 0.478 168 N N 4.066 122.892 118.700 0.209 0.000 2.725 168 N HA -0.194 4.566 4.740 0.033 0.000 0.251 168 N C -0.132 175.615 175.510 0.396 0.000 1.031 168 N CA 0.895 54.105 53.050 0.267 0.000 0.720 168 N CB -0.780 37.750 38.487 0.071 0.000 0.930 168 N HN 0.876 nan 8.380 nan 0.000 0.543 169 Q N -0.266 119.805 119.800 0.453 0.000 2.337 169 Q HA 0.332 4.692 4.340 0.033 0.000 0.264 169 Q C 0.058 176.153 176.000 0.159 0.000 1.007 169 Q CA -0.333 55.633 55.803 0.272 0.000 0.727 169 Q CB 1.855 30.742 28.738 0.249 0.000 1.256 169 Q HN 0.325 nan 8.270 nan 0.000 0.467 170 M N 2.906 122.368 119.600 -0.231 0.000 2.252 170 M HA 0.045 4.545 4.480 0.033 0.000 0.348 170 M C -1.128 174.996 176.300 -0.294 0.000 1.334 170 M CA 0.878 55.847 55.300 -0.552 0.000 1.071 170 M CB 0.176 32.451 32.600 -0.542 0.000 1.763 170 M HN 0.653 nan 8.290 nan 0.000 0.452 171 H N 2.617 121.546 119.070 -0.234 0.000 2.821 171 H HA 0.579 5.154 4.556 0.032 0.000 0.373 171 H C -1.090 174.190 175.328 -0.080 0.000 1.165 171 H CA -0.805 55.117 56.048 -0.209 0.000 1.154 171 H CB 1.361 30.966 29.762 -0.261 0.000 1.765 171 H HN 0.586 nan 8.280 nan 0.000 0.549 172 R N 0.539 121.053 120.500 0.024 0.000 2.637 172 R HA 0.835 5.194 4.340 0.033 0.000 0.291 172 R C -1.176 175.235 176.300 0.184 0.000 0.963 172 R CA -0.900 55.270 56.100 0.117 0.000 0.901 172 R CB 1.615 31.993 30.300 0.130 0.000 1.160 172 R HN 0.365 nan 8.270 nan 0.000 0.457 173 S N 1.142 116.980 115.700 0.230 0.000 2.532 173 S HA 0.178 4.668 4.470 0.033 0.000 0.299 173 S C -1.119 173.584 174.600 0.171 0.000 1.105 173 S CA -0.852 57.523 58.200 0.290 0.000 1.018 173 S CB 1.578 64.947 63.200 0.281 0.000 1.021 173 S HN 0.691 nan 8.310 nan 0.000 0.483 174 E N 3.662 123.972 120.200 0.184 0.000 2.289 174 E HA 0.432 4.802 4.350 0.033 0.000 0.278 174 E C -0.671 176.016 176.600 0.144 0.000 1.032 174 E CA -0.483 56.002 56.400 0.142 0.000 0.854 174 E CB 0.487 30.277 29.700 0.150 0.000 1.046 174 E HN 0.683 nan 8.360 nan 0.000 0.409 175 I N 0.482 121.096 120.570 0.073 0.000 2.797 175 I HA 0.560 4.749 4.170 0.033 0.000 0.307 175 I C -0.690 175.499 176.117 0.120 0.000 1.033 175 I CA -0.940 60.399 61.300 0.065 0.000 1.071 175 I CB 2.036 39.974 38.000 -0.104 0.000 1.255 175 I HN 0.467 nan 8.210 nan 0.000 0.445 176 E N 5.265 125.602 120.200 0.228 0.000 2.216 176 E HA 0.429 4.798 4.350 0.033 0.000 0.260 176 E C -1.334 175.467 176.600 0.334 0.000 0.880 176 E CA -0.755 55.799 56.400 0.257 0.000 0.765 176 E CB 1.719 31.595 29.700 0.293 0.000 1.174 176 E HN 0.690 nan 8.360 nan 0.000 0.417 177 L N 3.198 124.563 121.223 0.236 0.000 2.485 177 L HA 0.126 4.486 4.340 0.033 0.000 0.275 177 L C 0.902 177.932 176.870 0.268 0.000 1.207 177 L CA 0.441 55.427 54.840 0.244 0.000 0.855 177 L CB 0.872 43.023 42.059 0.153 0.000 1.114 177 L HN 0.628 nan 8.230 nan 0.000 0.485 178 T N -0.337 114.361 114.554 0.240 0.000 2.602 178 T HA 0.206 4.575 4.350 0.033 0.000 0.235 178 T C -0.184 174.619 174.700 0.173 0.000 0.882 178 T CA -0.321 61.930 62.100 0.252 0.000 1.123 178 T CB 0.937 69.980 68.868 0.292 0.000 1.662 178 T HN 0.660 nan 8.240 nan 0.000 0.536 179 T N 3.209 117.871 114.554 0.179 0.000 2.561 179 T HA 0.072 4.441 4.350 0.033 0.000 0.245 179 T C 1.171 175.937 174.700 0.111 0.000 1.071 179 T CA 0.325 62.509 62.100 0.140 0.000 1.368 179 T CB -0.801 68.162 68.868 0.159 0.000 1.061 179 T HN 0.388 nan 8.240 nan 0.000 0.511 180 L N 2.423 123.703 121.223 0.095 0.000 2.591 180 L HA 0.003 4.363 4.340 0.033 0.000 0.228 180 L C 2.642 179.553 176.870 0.068 0.000 1.133 180 L CA 0.266 55.156 54.840 0.084 0.000 0.880 180 L CB -0.470 41.635 42.059 0.076 0.000 1.033 180 L HN 0.778 nan 8.230 nan 0.000 0.450 181 S N 1.180 116.915 115.700 0.059 0.000 2.383 181 S HA -0.187 4.302 4.470 0.033 0.000 0.229 181 S C 1.392 176.016 174.600 0.040 0.000 1.030 181 S CA 0.561 58.786 58.200 0.041 0.000 1.002 181 S CB -0.218 62.999 63.200 0.029 0.000 0.829 181 S HN 0.586 nan 8.310 nan 0.000 0.467 182 R N 1.684 122.214 120.500 0.050 0.000 3.463 182 R HA 0.587 4.946 4.340 0.033 0.000 0.303 182 R C 0.816 177.177 176.300 0.101 0.000 1.370 182 R CA -0.177 55.951 56.100 0.047 0.000 1.524 182 R CB -0.251 30.059 30.300 0.016 0.000 1.389 182 R HN 0.439 nan 8.270 nan 0.000 0.640 183 G N 1.178 110.048 108.800 0.117 0.000 2.782 183 G HA2 -0.277 3.703 3.960 0.033 0.000 0.228 183 G HA3 -0.277 3.703 3.960 0.033 0.000 0.228 183 G C -0.766 174.222 174.900 0.147 0.000 1.372 183 G CA -0.877 44.328 45.100 0.176 0.000 0.862 183 G HN 0.334 nan 8.290 nan 0.000 0.547 184 L N 1.000 122.274 121.223 0.084 0.000 2.485 184 L HA 0.530 4.890 4.340 0.033 0.000 0.279 184 L C 1.124 178.057 176.870 0.105 0.000 1.124 184 L CA 0.818 55.712 54.840 0.090 0.000 0.888 184 L CB 0.048 42.134 42.059 0.044 0.000 1.217 184 L HN 0.562 nan 8.230 nan 0.000 0.464 185 R N 4.003 124.572 120.500 0.115 0.000 2.599 185 R HA 0.686 5.046 4.340 0.033 0.000 0.295 185 R C -1.534 174.766 176.300 -0.001 0.000 0.963 185 R CA -0.630 55.410 56.100 -0.100 0.000 0.883 185 R CB 1.910 32.136 30.300 -0.124 0.000 1.171 185 R HN 0.562 nan 8.270 nan 0.000 0.450 186 Y N -0.608 119.632 120.300 -0.100 0.000 2.624 186 Y HA 0.412 4.988 4.550 0.043 0.000 0.334 186 Y C -1.528 174.316 175.900 -0.093 0.000 1.155 186 Y CA -1.524 56.545 58.100 -0.052 0.000 1.046 186 Y CB 0.534 39.011 38.460 0.028 0.000 1.316 186 Y HN 0.346 nan 8.280 nan 0.000 0.457 187 Y N 1.119 121.564 120.300 0.243 0.000 2.301 187 Y HA 0.701 5.268 4.550 0.029 0.000 0.325 187 Y C 0.847 176.557 175.900 -0.316 0.000 1.203 187 Y CA 0.626 58.760 58.100 0.057 0.000 1.255 187 Y CB 1.773 40.304 38.460 0.118 0.000 1.232 187 Y HN 1.039 nan 8.280 nan 0.000 0.501 188 G N 1.586 109.923 108.800 -0.773 0.000 2.358 188 G HA2 0.227 4.207 3.960 0.033 0.000 0.303 188 G HA3 0.227 4.207 3.960 0.033 0.000 0.303 188 G C -2.394 172.199 174.900 -0.511 0.000 1.537 188 G CA -1.207 43.466 45.100 -0.711 0.000 0.928 188 G HN 0.399 nan 8.290 nan 0.000 0.656 189 F N 2.390 122.081 119.950 -0.432 0.000 2.411 189 F HA 0.754 5.297 4.527 0.027 0.000 0.350 189 F C 0.667 176.260 175.800 -0.345 0.000 1.114 189 F CA 0.417 58.082 58.000 -0.558 0.000 1.135 189 F CB 1.540 40.071 39.000 -0.780 0.000 1.120 189 F HN 0.809 nan 8.300 nan 0.000 0.495 190 T N 3.777 117.728 114.554 -1.004 0.000 2.843 190 T HA 0.759 5.129 4.350 0.033 0.000 0.302 190 T C -0.943 173.326 174.700 -0.719 0.000 1.232 190 T CA -0.533 61.136 62.100 -0.717 0.000 1.009 190 T CB 1.208 69.799 68.868 -0.461 0.000 1.254 190 T HN 0.830 nan 8.240 nan 0.000 0.504 191 V N -2.019 117.674 119.914 -0.369 0.000 3.141 191 V HA 0.680 4.819 4.120 0.033 0.000 0.312 191 V C -2.364 173.761 176.094 0.052 0.000 1.157 191 V CA -2.669 59.542 62.300 -0.148 0.000 1.041 191 V CB 1.268 33.055 31.823 -0.060 0.000 1.071 191 V HN 0.603 nan 8.190 nan 0.000 0.441 192 P HA -0.090 nan 4.420 nan 0.000 0.217 192 P C 1.605 179.036 177.300 0.218 0.000 1.151 192 P CA 2.284 65.491 63.100 0.178 0.000 0.849 192 P CB -0.051 31.739 31.700 0.151 0.000 0.787 193 G N -0.928 108.009 108.800 0.228 0.000 2.498 193 G HA2 -0.260 3.719 3.960 0.033 0.000 0.219 193 G HA3 -0.260 3.719 3.960 0.033 0.000 0.219 193 G C 1.317 176.380 174.900 0.271 0.000 1.119 193 G CA 0.620 45.879 45.100 0.266 0.000 0.766 193 G HN 0.325 nan 8.290 nan 0.000 0.552 194 N N 0.246 119.087 118.700 0.234 0.000 2.550 194 N HA 0.039 4.798 4.740 0.033 0.000 0.186 194 N C 0.630 176.353 175.510 0.356 0.000 1.110 194 N CA -0.044 53.136 53.050 0.217 0.000 0.912 194 N CB 0.127 38.613 38.487 -0.002 0.000 0.968 194 N HN 0.058 nan 8.380 nan 0.000 0.448 195 S N -0.173 115.755 115.700 0.380 0.000 2.575 195 S HA 0.229 4.719 4.470 0.033 0.000 0.295 195 S C 1.358 176.089 174.600 0.219 0.000 1.267 195 S CA 0.695 59.100 58.200 0.342 0.000 1.074 195 S CB 0.386 63.759 63.200 0.288 0.000 0.829 195 S HN 0.595 nan 8.310 nan 0.000 0.497 196 G N 2.968 111.878 108.800 0.183 0.000 2.176 196 G HA2 -0.249 3.731 3.960 0.033 0.000 0.232 196 G HA3 -0.249 3.731 3.960 0.033 0.000 0.232 196 G C 0.197 175.194 174.900 0.162 0.000 0.986 196 G CA -0.009 45.167 45.100 0.126 0.000 0.643 196 G HN 0.718 nan 8.290 nan 0.000 0.522 197 S N 0.688 116.516 115.700 0.214 0.000 2.560 197 S HA 0.494 4.983 4.470 0.033 0.000 0.284 197 S C 1.011 175.674 174.600 0.104 0.000 1.327 197 S CA 0.304 58.615 58.200 0.184 0.000 1.055 197 S CB 1.328 64.626 63.200 0.163 0.000 0.868 197 S HN 1.309 nan 8.310 nan 0.000 0.506 198 G N 1.477 110.335 108.800 0.097 0.000 2.415 198 G HA2 0.530 4.509 3.960 0.033 0.000 0.269 198 G HA3 0.530 4.509 3.960 0.033 0.000 0.269 198 G C -0.563 174.236 174.900 -0.168 0.000 1.209 198 G CA -0.606 44.430 45.100 -0.108 0.000 0.835 198 G HN 0.672 nan 8.290 nan 0.000 0.534 199 I N 1.497 121.821 120.570 -0.409 0.000 2.355 199 I HA 0.356 4.545 4.170 0.033 0.000 0.288 199 I C -0.865 174.972 176.117 -0.466 0.000 0.999 199 I CA -0.393 60.730 61.300 -0.296 0.000 1.163 199 I CB 1.287 39.116 38.000 -0.284 0.000 1.316 199 I HN 0.224 nan 8.210 nan 0.000 0.454 200 F N 4.605 124.482 119.950 -0.121 0.000 2.522 200 F HA 0.419 4.963 4.527 0.029 0.000 0.324 200 F C 0.430 176.182 175.800 -0.080 0.000 1.077 200 F CA -0.837 57.100 58.000 -0.106 0.000 0.944 200 F CB 1.341 40.247 39.000 -0.157 0.000 1.175 200 F HN 0.475 nan 8.300 nan 0.000 0.468 201 N N -0.846 117.933 118.700 0.131 0.000 2.491 201 N HA 0.188 4.947 4.740 0.033 0.000 0.279 201 N C 0.771 176.332 175.510 0.086 0.000 1.236 201 N CA -0.212 52.883 53.050 0.074 0.000 0.982 201 N CB 0.282 38.796 38.487 0.045 0.000 1.194 201 N HN 0.526 nan 8.380 nan 0.000 0.582 202 S N -0.800 114.934 115.700 0.057 0.000 2.419 202 S HA -0.184 4.305 4.470 0.033 0.000 0.235 202 S C 0.904 175.537 174.600 0.056 0.000 1.019 202 S CA 0.912 59.141 58.200 0.048 0.000 0.982 202 S CB -0.889 62.334 63.200 0.037 0.000 0.789 202 S HN 0.658 nan 8.310 nan 0.000 0.490 203 N N 1.263 120.003 118.700 0.067 0.000 2.521 203 N HA 0.145 4.904 4.740 0.033 0.000 0.188 203 N C 1.047 176.630 175.510 0.121 0.000 1.146 203 N CA 0.386 53.479 53.050 0.072 0.000 0.893 203 N CB -0.116 38.406 38.487 0.058 0.000 0.975 203 N HN 0.716 nan 8.380 nan 0.000 0.451 204 G N 1.499 110.396 108.800 0.162 0.000 2.148 204 G HA2 -0.274 3.706 3.960 0.033 0.000 0.254 204 G HA3 -0.274 3.706 3.960 0.033 0.000 0.254 204 G C -0.258 174.910 174.900 0.447 0.000 0.981 204 G CA 0.010 45.283 45.100 0.288 0.000 0.670 204 G HN 0.415 nan 8.290 nan 0.000 0.528 205 E N -0.580 119.800 120.200 0.301 0.000 2.266 205 E HA 0.528 4.898 4.350 0.033 0.000 0.277 205 E C 0.061 176.736 176.600 0.125 0.000 1.018 205 E CA -0.979 55.558 56.400 0.229 0.000 0.840 205 E CB 1.718 31.479 29.700 0.102 0.000 1.082 205 E HN 0.198 nan 8.360 nan 0.000 0.395 206 L N 4.422 125.617 121.223 -0.046 0.000 2.369 206 L HA 0.040 4.400 4.340 0.033 0.000 0.279 206 L C 0.380 177.092 176.870 -0.264 0.000 1.108 206 L CA 0.272 54.832 54.840 -0.468 0.000 0.852 206 L CB 0.977 42.775 42.059 -0.436 0.000 1.169 206 L HN 0.545 nan 8.230 nan 0.000 0.452 207 V N 2.087 121.833 119.914 -0.280 0.000 3.605 207 V HA 0.773 4.912 4.120 0.033 0.000 0.284 207 V C 0.572 176.557 176.094 -0.182 0.000 1.386 207 V CA 0.546 62.744 62.300 -0.170 0.000 1.053 207 V CB -0.267 31.488 31.823 -0.113 0.000 0.857 207 V HN 0.876 nan 8.190 nan 0.000 0.436 208 G N 0.006 108.657 108.800 -0.247 0.000 2.523 208 G HA2 0.592 4.571 3.960 0.033 0.000 0.291 208 G HA3 0.592 4.571 3.960 0.033 0.000 0.291 208 G C -2.065 172.704 174.900 -0.219 0.000 1.450 208 G CA -0.590 44.384 45.100 -0.210 0.000 0.790 208 G HN 0.048 nan 8.290 nan 0.000 0.496 209 I N 1.058 121.531 120.570 -0.163 0.000 2.499 209 I HA 0.276 4.466 4.170 0.033 0.000 0.288 209 I C -0.142 175.960 176.117 -0.024 0.000 1.048 209 I CA -0.774 60.467 61.300 -0.099 0.000 1.062 209 I CB 1.568 39.498 38.000 -0.116 0.000 1.238 209 I HN 0.764 nan 8.210 nan 0.000 0.426 210 H N 4.022 123.088 119.070 -0.007 0.000 2.815 210 H HA 0.112 4.689 4.556 0.034 0.000 0.350 210 H C 0.677 176.051 175.328 0.076 0.000 1.080 210 H CA 1.020 57.122 56.048 0.091 0.000 1.433 210 H CB 1.209 31.058 29.762 0.146 0.000 1.432 210 H HN 0.639 nan 8.280 nan 0.000 0.592 211 S N 2.411 117.743 115.700 -0.614 0.000 3.066 211 S HA 0.308 4.798 4.470 0.033 0.000 0.235 211 S C -0.178 174.232 174.600 -0.316 0.000 0.995 211 S CA 0.539 58.583 58.200 -0.259 0.000 0.835 211 S CB -0.247 62.899 63.200 -0.089 0.000 0.814 211 S HN 0.898 nan 8.310 nan 0.000 0.594 212 S N -0.396 115.032 115.700 -0.453 0.000 2.680 212 S HA 0.449 4.939 4.470 0.033 0.000 0.276 212 S C -2.077 172.484 174.600 -0.065 0.000 1.189 212 S CA -1.048 57.048 58.200 -0.172 0.000 0.909 212 S CB 0.790 63.920 63.200 -0.116 0.000 1.227 212 S HN 0.319 nan 8.310 nan 0.000 0.501 213 K N 0.839 121.237 120.400 -0.004 0.000 2.159 213 K HA 0.747 5.087 4.320 0.033 0.000 0.266 213 K C -0.590 175.963 176.600 -0.079 0.000 0.975 213 K CA -0.651 55.627 56.287 -0.014 0.000 0.865 213 K CB 1.784 34.298 32.500 0.024 0.000 1.087 213 K HN 0.737 nan 8.250 nan 0.000 0.446 214 V N -1.543 118.296 119.914 -0.124 0.000 3.102 214 V HA 0.496 4.635 4.120 0.033 0.000 0.312 214 V C -0.001 175.996 176.094 -0.162 0.000 1.135 214 V CA -1.162 61.044 62.300 -0.157 0.000 1.022 214 V CB 1.613 33.307 31.823 -0.215 0.000 1.056 214 V HN 0.857 nan 8.190 nan 0.000 0.436 215 S N 0.937 116.552 115.700 -0.141 0.000 2.572 215 S HA 0.492 4.982 4.470 0.033 0.000 0.279 215 S C -0.407 174.140 174.600 -0.089 0.000 1.341 215 S CA 0.132 58.260 58.200 -0.122 0.000 1.043 215 S CB 0.013 63.148 63.200 -0.108 0.000 0.887 215 S HN 1.454 nan 8.310 nan 0.000 0.516 216 H N 1.421 120.338 119.070 -0.255 0.000 2.865 216 H HA 0.515 5.092 4.556 0.034 0.000 0.362 216 H C 0.559 175.691 175.328 -0.326 0.000 1.114 216 H CA -0.405 55.449 56.048 -0.323 0.000 1.208 216 H CB 0.541 30.016 29.762 -0.478 0.000 1.727 216 H HN 0.751 nan 8.280 nan 0.000 0.534 217 L N 1.218 122.022 121.223 -0.697 0.000 3.159 217 L HA -0.390 3.970 4.340 0.033 0.000 0.370 217 L C -0.111 176.591 176.870 -0.279 0.000 1.458 217 L CA 1.949 56.465 54.840 -0.540 0.000 3.093 217 L CB -1.324 40.368 42.059 -0.612 0.000 1.152 217 L HN 0.752 nan 8.230 nan 0.000 0.779 218 D N -2.329 117.964 120.400 -0.179 0.000 2.812 218 D HA 0.315 4.975 4.640 0.033 0.000 0.318 218 D C 0.398 176.670 176.300 -0.046 0.000 1.234 218 D CA -0.677 53.276 54.000 -0.078 0.000 0.989 218 D CB 0.623 41.413 40.800 -0.016 0.000 1.442 218 D HN -0.009 nan 8.370 nan 0.000 0.537 219 R N -0.688 119.791 120.500 -0.036 0.000 2.280 219 R HA 0.053 4.413 4.340 0.033 0.000 0.207 219 R C 0.321 176.587 176.300 -0.057 0.000 1.043 219 R CA 0.837 56.907 56.100 -0.050 0.000 1.006 219 R CB 0.120 30.391 30.300 -0.048 0.000 0.885 219 R HN 0.500 nan 8.270 nan 0.000 0.467 220 E N -0.753 119.422 120.200 -0.042 0.000 2.558 220 E HA 0.093 4.463 4.350 0.033 0.000 0.205 220 E C -0.642 175.737 176.600 -0.367 0.000 1.006 220 E CA 0.001 56.309 56.400 -0.154 0.000 0.961 220 E CB 0.617 30.225 29.700 -0.153 0.000 1.044 220 E HN 0.325 nan 8.360 nan 0.000 0.465 221 H N -0.030 118.969 119.070 -0.119 0.000 2.797 221 H HA 0.391 4.966 4.556 0.032 0.000 0.372 221 H C -0.464 174.715 175.328 -0.248 0.000 1.168 221 H CA -0.433 55.522 56.048 -0.156 0.000 1.163 221 H CB 1.617 31.281 29.762 -0.164 0.000 1.778 221 H HN -0.112 nan 8.280 nan 0.000 0.551 222 Q N 0.691 120.308 119.800 -0.306 0.000 2.458 222 Q HA 0.641 5.000 4.340 0.033 0.000 0.282 222 Q C -1.347 174.111 176.000 -0.904 0.000 1.106 222 Q CA -1.060 54.441 55.803 -0.504 0.000 0.814 222 Q CB 3.395 31.864 28.738 -0.449 0.000 1.425 222 Q HN 0.392 nan 8.270 nan 0.000 0.437 223 I N -0.007 120.150 120.570 -0.689 0.000 2.984 223 I HA 0.255 4.444 4.170 0.033 0.000 0.303 223 I C -1.667 174.269 176.117 -0.300 0.000 1.381 223 I CA -0.467 60.418 61.300 -0.692 0.000 0.988 223 I CB 2.443 39.879 38.000 -0.940 0.000 1.307 223 I HN 0.540 nan 8.210 nan 0.000 0.460 224 N N 3.326 121.891 118.700 -0.225 0.000 2.530 224 N HA 0.227 4.987 4.740 0.033 0.000 0.277 224 N C -1.652 173.491 175.510 -0.612 0.000 1.168 224 N CA -0.019 52.846 53.050 -0.309 0.000 0.979 224 N CB 1.107 39.350 38.487 -0.406 0.000 1.141 224 N HN 0.508 nan 8.380 nan 0.000 0.459 225 Y N -0.151 119.834 120.300 -0.524 0.000 2.391 225 Y HA 0.588 5.159 4.550 0.036 0.000 0.341 225 Y C -0.284 175.465 175.900 -0.252 0.000 0.965 225 Y CA -0.723 57.136 58.100 -0.401 0.000 1.067 225 Y CB 1.244 39.549 38.460 -0.258 0.000 1.199 225 Y HN 0.534 nan 8.280 nan 0.000 0.450 226 G N 3.062 111.387 108.800 -0.791 0.000 2.658 226 G HA2 0.562 4.541 3.960 0.033 0.000 0.292 226 G HA3 0.562 4.541 3.960 0.033 0.000 0.292 226 G C -2.043 172.405 174.900 -0.753 0.000 1.320 226 G CA -0.986 43.816 45.100 -0.497 0.000 0.933 226 G HN 0.561 nan 8.290 nan 0.000 0.476 227 V N 0.851 120.504 119.914 -0.435 0.000 2.350 227 V HA 0.604 4.743 4.120 0.033 0.000 0.276 227 V C 1.086 177.056 176.094 -0.207 0.000 1.028 227 V CA -0.295 61.821 62.300 -0.307 0.000 0.860 227 V CB 0.833 32.517 31.823 -0.232 0.000 0.990 227 V HN 0.947 nan 8.190 nan 0.000 0.453 228 G N 4.523 113.235 108.800 -0.146 0.000 2.539 228 G HA2 0.450 4.429 3.960 0.033 0.000 0.258 228 G HA3 0.450 4.429 3.960 0.033 0.000 0.258 228 G C 0.001 174.832 174.900 -0.115 0.000 1.202 228 G CA -0.664 44.370 45.100 -0.111 0.000 0.851 228 G HN 0.566 nan 8.290 nan 0.000 0.556 229 I N 2.820 123.324 120.570 -0.111 0.000 2.268 229 I HA 0.151 4.340 4.170 0.033 0.000 0.298 229 I C 1.369 177.458 176.117 -0.047 0.000 1.185 229 I CA -0.233 61.008 61.300 -0.099 0.000 1.548 229 I CB -0.639 37.301 38.000 -0.099 0.000 1.492 229 I HN 0.427 nan 8.210 nan 0.000 0.711 230 G N 3.842 112.628 108.800 -0.022 0.000 2.508 230 G HA2 0.114 4.094 3.960 0.033 0.000 0.278 230 G HA3 0.114 4.094 3.960 0.033 0.000 0.278 230 G C 1.002 175.929 174.900 0.044 0.000 1.389 230 G CA -0.357 44.754 45.100 0.018 0.000 1.050 230 G HN 0.419 nan 8.290 nan 0.000 0.522 231 N N -1.153 117.589 118.700 0.070 0.000 2.043 231 N HA -0.174 4.586 4.740 0.033 0.000 0.193 231 N C 1.810 177.399 175.510 0.132 0.000 1.037 231 N CA 1.406 54.508 53.050 0.087 0.000 0.851 231 N CB -0.517 38.023 38.487 0.089 0.000 1.027 231 N HN 0.531 nan 8.380 nan 0.000 0.422 232 Y N 2.090 122.418 120.300 0.046 0.000 2.163 232 Y HA -0.115 4.454 4.550 0.032 0.000 0.288 232 Y C 2.427 178.411 175.900 0.141 0.000 1.136 232 Y CA 0.936 59.084 58.100 0.079 0.000 1.147 232 Y CB -0.565 37.943 38.460 0.080 0.000 0.987 232 Y HN -0.220 nan 8.280 nan 0.000 0.509 233 V N 0.638 120.625 119.914 0.122 0.000 2.287 233 V HA -0.336 3.804 4.120 0.033 0.000 0.248 233 V C 2.363 178.508 176.094 0.086 0.000 1.053 233 V CA 2.393 64.743 62.300 0.084 0.000 1.027 233 V CB -0.730 31.005 31.823 -0.147 0.000 0.646 233 V HN 0.311 nan 8.190 nan 0.000 0.447 234 K N 0.581 120.995 120.400 0.025 0.000 2.057 234 K HA -0.208 4.131 4.320 0.033 0.000 0.207 234 K C 2.307 178.905 176.600 -0.002 0.000 1.049 234 K CA 1.728 58.023 56.287 0.015 0.000 0.931 234 K CB -0.374 32.130 32.500 0.007 0.000 0.714 234 K HN 0.345 nan 8.250 nan 0.000 0.440 235 R N 0.259 120.738 120.500 -0.035 0.000 2.073 235 R HA -0.107 4.253 4.340 0.033 0.000 0.234 235 R C 1.878 178.101 176.300 -0.128 0.000 1.134 235 R CA 1.669 57.724 56.100 -0.074 0.000 0.952 235 R CB -0.235 30.017 30.300 -0.080 0.000 0.850 235 R HN 0.211 nan 8.270 nan 0.000 0.433 236 I N 1.168 121.613 120.570 -0.210 0.000 2.315 236 I HA -0.228 3.962 4.170 0.033 0.000 0.248 236 I C 2.375 178.402 176.117 -0.150 0.000 1.117 236 I CA 1.097 62.231 61.300 -0.277 0.000 1.404 236 I CB -0.875 36.814 38.000 -0.518 0.000 1.071 236 I HN 0.268 nan 8.210 nan 0.000 0.419 237 I N 0.974 121.559 120.570 0.025 0.000 2.179 237 I HA -0.303 3.887 4.170 0.033 0.000 0.242 237 I C 2.116 178.224 176.117 -0.016 0.000 1.088 237 I CA 1.166 62.495 61.300 0.047 0.000 1.357 237 I CB -0.399 37.658 38.000 0.096 0.000 1.051 237 I HN 0.234 nan 8.210 nan 0.000 0.409 238 N N 0.533 119.220 118.700 -0.022 0.000 2.289 238 N HA -0.202 4.557 4.740 0.033 0.000 0.184 238 N C 1.717 177.201 175.510 -0.043 0.000 1.016 238 N CA 1.161 54.195 53.050 -0.027 0.000 0.872 238 N CB -0.180 38.294 38.487 -0.023 0.000 0.973 238 N HN 0.443 nan 8.380 nan 0.000 0.433 239 E N 0.351 120.510 120.200 -0.068 0.000 2.076 239 E HA 0.023 4.392 4.350 0.033 0.000 0.190 239 E C 0.999 177.550 176.600 -0.082 0.000 0.979 239 E CA 0.808 57.161 56.400 -0.078 0.000 0.807 239 E CB 0.279 29.914 29.700 -0.107 0.000 0.761 239 E HN 0.289 nan 8.360 nan 0.000 0.454 240 K N 0.230 120.568 120.400 -0.104 0.000 2.358 240 K HA 0.111 4.451 4.320 0.033 0.000 0.197 240 K C 0.392 176.949 176.600 -0.070 0.000 1.025 240 K CA -0.277 55.950 56.287 -0.101 0.000 1.104 240 K CB 0.214 32.620 32.500 -0.157 0.000 0.855 240 K HN -0.048 nan 8.250 nan 0.000 0.531 241 N N 3.359 122.029 118.700 -0.051 0.000 2.441 241 N HA -0.054 4.706 4.740 0.033 0.000 0.251 241 N C -0.289 175.201 175.510 -0.033 0.000 1.242 241 N CA 0.618 53.648 53.050 -0.034 0.000 0.898 241 N CB 0.561 39.036 38.487 -0.020 0.000 1.100 241 N HN 0.351 nan 8.380 nan 0.000 0.443 242 E N 0.000 120.181 120.200 -0.032 0.000 2.725 242 E HA 0.000 4.370 4.350 0.033 0.000 0.291 242 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 242 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 242 E HN 0.000 nan 8.360 nan 0.000 0.440