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 2qu0_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KAAWGKVGGN AGAYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGE KVAAALTKAV GHLDDLPGTL SDLSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA CHLPNDFTPA VHASLDKFLA NVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 4.529 125.762 121.223 0.018 0.000 2.385 2 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 2 L C 1.173 178.051 176.870 0.013 0.000 1.106 2 L CA 1.568 56.424 54.840 0.025 0.000 0.856 2 L CB 0.776 42.860 42.059 0.041 0.000 1.186 2 L HN 0.833 nan 8.230 nan 0.000 0.453 3 S N 3.211 118.916 115.700 0.009 0.000 2.633 3 S HA 0.300 4.770 4.470 -0.000 0.000 0.257 3 S C 1.355 175.955 174.600 0.000 0.000 1.265 3 S CA 0.012 58.213 58.200 0.003 0.000 0.980 3 S CB 0.941 64.141 63.200 -0.000 0.000 1.017 3 S HN 0.622 nan 8.310 nan 0.000 0.577 4 A N 0.675 123.494 122.820 -0.003 0.000 1.898 4 A HA 0.234 4.554 4.320 -0.000 0.000 0.216 4 A C 2.446 180.026 177.584 -0.007 0.000 1.181 4 A CA 1.667 53.701 52.037 -0.005 0.000 0.620 4 A CB -1.790 17.207 19.000 -0.006 0.000 0.819 4 A HN 1.303 nan 8.150 nan 0.000 0.442 5 A N 0.295 123.111 122.820 -0.006 0.000 1.883 5 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 5 A C 1.811 179.390 177.584 -0.009 0.000 1.186 5 A CA 1.983 54.015 52.037 -0.008 0.000 0.624 5 A CB -0.694 18.301 19.000 -0.008 0.000 0.822 5 A HN 0.494 nan 8.150 nan 0.000 0.444 6 D N -0.571 119.826 120.400 -0.004 0.000 2.104 6 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 6 D C 1.897 178.188 176.300 -0.014 0.000 0.994 6 D CA 1.669 55.669 54.000 -0.001 0.000 0.830 6 D CB -0.306 40.503 40.800 0.015 0.000 0.959 6 D HN 0.587 nan 8.370 nan 0.000 0.452 7 K N 0.599 120.991 120.400 -0.014 0.000 2.044 7 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 7 K C 2.291 178.866 176.600 -0.041 0.000 1.049 7 K CA 1.441 57.710 56.287 -0.030 0.000 0.927 7 K CB -0.061 32.428 32.500 -0.019 0.000 0.713 7 K HN -0.128 nan 8.250 nan 0.000 0.443 8 S N 0.426 116.111 115.700 -0.025 0.000 2.356 8 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 8 S C 1.522 176.111 174.600 -0.017 0.000 1.032 8 S CA 1.588 59.777 58.200 -0.020 0.000 1.005 8 S CB -0.368 62.824 63.200 -0.012 0.000 0.867 8 S HN 0.435 nan 8.310 nan 0.000 0.449 9 N N 0.266 118.955 118.700 -0.018 0.000 2.142 9 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 9 N C 1.694 177.199 175.510 -0.009 0.000 1.023 9 N CA 1.304 54.348 53.050 -0.010 0.000 0.852 9 N CB -0.148 38.331 38.487 -0.013 0.000 0.998 9 N HN 0.155 nan 8.380 nan 0.000 0.424 10 V N 2.058 121.940 119.914 -0.052 0.000 2.255 10 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 10 V C 2.305 178.361 176.094 -0.062 0.000 1.051 10 V CA 1.559 63.785 62.300 -0.123 0.000 1.018 10 V CB -0.489 31.122 31.823 -0.352 0.000 0.641 10 V HN 0.256 nan 8.190 nan 0.000 0.445 11 K N 0.146 120.505 120.400 -0.068 0.000 2.059 11 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 11 K C 2.300 178.931 176.600 0.052 0.000 1.050 11 K CA 1.891 58.173 56.287 -0.008 0.000 0.927 11 K CB -0.675 31.812 32.500 -0.022 0.000 0.714 11 K HN 0.506 nan 8.250 nan 0.000 0.447 12 A N 1.077 123.918 122.820 0.034 0.000 1.858 12 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 12 A C 2.391 180.015 177.584 0.066 0.000 1.190 12 A CA 2.145 54.207 52.037 0.041 0.000 0.617 12 A CB -0.628 18.386 19.000 0.024 0.000 0.827 12 A HN 0.359 nan 8.150 nan 0.000 0.443 13 A N -1.794 121.079 122.820 0.089 0.000 1.897 13 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 13 A C 2.141 179.815 177.584 0.150 0.000 1.181 13 A CA 1.186 53.294 52.037 0.119 0.000 0.620 13 A CB -0.861 18.225 19.000 0.143 0.000 0.821 13 A HN 0.804 nan 8.150 nan 0.000 0.443 14 W N 0.830 122.125 121.300 -0.007 0.000 2.358 14 W HA -0.168 4.493 4.660 0.000 0.000 0.303 14 W C 2.172 178.694 176.519 0.005 0.000 1.208 14 W CA 1.726 59.071 57.345 -0.001 0.000 1.274 14 W CB -0.556 28.867 29.460 -0.062 0.000 1.138 14 W HN 0.403 nan 8.180 nan 0.000 0.515 15 G N 0.906 109.789 108.800 0.139 0.000 2.505 15 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 15 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 15 G C 1.619 176.499 174.900 -0.034 0.000 1.145 15 G CA 1.196 46.321 45.100 0.042 0.000 0.761 15 G HN 0.243 nan 8.290 nan 0.000 0.571 16 K N -0.068 120.321 120.400 -0.019 0.000 2.026 16 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 16 K C 2.581 179.124 176.600 -0.096 0.000 1.048 16 K CA 1.125 57.393 56.287 -0.030 0.000 0.929 16 K CB -0.532 31.978 32.500 0.016 0.000 0.713 16 K HN 0.225 nan 8.250 nan 0.000 0.439 17 V N 1.010 120.811 119.914 -0.190 0.000 2.439 17 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 17 V C 1.697 177.556 176.094 -0.392 0.000 1.074 17 V CA 1.783 63.882 62.300 -0.335 0.000 1.076 17 V CB -1.471 29.926 31.823 -0.711 0.000 0.664 17 V HN 0.702 nan 8.190 nan 0.000 0.461 18 G N 0.087 108.694 108.800 -0.323 0.000 2.614 18 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.303 18 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.303 18 G C 0.913 175.668 174.900 -0.241 0.000 1.270 18 G CA 0.280 45.251 45.100 -0.216 0.000 0.988 18 G HN 1.073 nan 8.290 nan 0.000 0.551 19 G N -0.093 108.593 108.800 -0.190 0.000 2.882 19 G HA2 0.123 4.083 3.960 -0.000 0.000 0.206 19 G HA3 0.123 4.083 3.960 -0.000 0.000 0.206 19 G C 1.167 175.918 174.900 -0.248 0.000 1.155 19 G CA 1.182 46.179 45.100 -0.172 0.000 0.800 19 G HN 0.533 nan 8.290 nan 0.000 0.524 20 N N 0.391 118.850 118.700 -0.402 0.000 2.299 20 N HA 0.120 4.860 4.740 -0.000 0.000 0.187 20 N C 2.333 177.373 175.510 -0.784 0.000 1.099 20 N CA 0.574 53.247 53.050 -0.628 0.000 0.867 20 N CB 0.375 38.332 38.487 -0.883 0.000 0.974 20 N HN 0.239 nan 8.380 nan 0.000 0.477 21 A N 1.059 123.547 122.820 -0.553 0.000 1.903 21 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 21 A C 2.298 179.795 177.584 -0.144 0.000 1.191 21 A CA 2.238 54.063 52.037 -0.354 0.000 0.638 21 A CB -1.327 17.591 19.000 -0.137 0.000 0.823 21 A HN 0.319 nan 8.150 nan 0.000 0.451 22 G N -0.617 108.116 108.800 -0.112 0.000 2.586 22 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 22 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 22 G C 1.845 176.727 174.900 -0.030 0.000 1.216 22 G CA 2.168 47.245 45.100 -0.038 0.000 0.786 22 G HN 1.079 nan 8.290 nan 0.000 0.583 23 A N -0.327 122.432 122.820 -0.102 0.000 1.948 23 A HA -0.087 4.232 4.320 -0.000 0.000 0.220 23 A C 2.317 179.963 177.584 0.103 0.000 1.177 23 A CA 2.004 54.016 52.037 -0.042 0.000 0.636 23 A CB -0.626 18.301 19.000 -0.122 0.000 0.815 23 A HN 0.446 nan 8.150 nan 0.000 0.449 24 Y N -0.233 120.031 120.300 -0.061 0.000 2.263 24 Y HA 0.008 4.557 4.550 -0.000 0.000 0.292 24 Y C 2.803 178.724 175.900 0.035 0.000 1.130 24 Y CA 0.167 58.256 58.100 -0.018 0.000 1.179 24 Y CB -1.507 36.923 38.460 -0.050 0.000 0.998 24 Y HN 0.305 nan 8.280 nan 0.000 0.532 25 G N -0.276 108.649 108.800 0.209 0.000 2.418 25 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 25 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 25 G C 1.945 176.911 174.900 0.111 0.000 1.158 25 G CA 1.179 46.373 45.100 0.157 0.000 0.771 25 G HN 0.444 nan 8.290 nan 0.000 0.545 26 A N 0.456 123.342 122.820 0.111 0.000 1.930 26 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 26 A C 2.126 179.773 177.584 0.105 0.000 1.175 26 A CA 1.899 54.002 52.037 0.109 0.000 0.627 26 A CB -0.379 18.685 19.000 0.107 0.000 0.815 26 A HN 0.465 nan 8.150 nan 0.000 0.443 27 E N -0.128 120.146 120.200 0.123 0.000 2.106 27 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 27 E C 2.127 178.752 176.600 0.041 0.000 0.984 27 E CA 0.913 57.376 56.400 0.103 0.000 0.806 27 E CB -0.218 29.573 29.700 0.151 0.000 0.750 27 E HN 0.552 nan 8.360 nan 0.000 0.458 28 A N 0.875 123.719 122.820 0.039 0.000 1.902 28 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 28 A C 2.149 179.689 177.584 -0.073 0.000 1.181 28 A CA 0.994 53.025 52.037 -0.010 0.000 0.623 28 A CB -0.590 18.426 19.000 0.027 0.000 0.818 28 A HN 0.281 nan 8.150 nan 0.000 0.443 29 L N -0.883 120.279 121.223 -0.101 0.000 1.976 29 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 29 L C 2.707 179.378 176.870 -0.332 0.000 1.071 29 L CA 1.717 56.359 54.840 -0.330 0.000 0.746 29 L CB -0.608 41.309 42.059 -0.237 0.000 0.890 29 L HN 0.474 nan 8.230 nan 0.000 0.432 30 E N 0.166 120.349 120.200 -0.027 0.000 2.068 30 E HA -0.314 4.036 4.350 -0.000 0.000 0.207 30 E C 2.277 178.906 176.600 0.048 0.000 1.032 30 E CA 1.984 58.449 56.400 0.108 0.000 0.839 30 E CB -0.102 29.672 29.700 0.123 0.000 0.758 30 E HN 0.434 nan 8.360 nan 0.000 0.457 31 R N -0.098 120.393 120.500 -0.015 0.000 2.148 31 R HA -0.056 4.284 4.340 -0.000 0.000 0.227 31 R C 2.373 178.662 176.300 -0.020 0.000 1.103 31 R CA 1.000 57.078 56.100 -0.036 0.000 0.983 31 R CB -0.235 30.021 30.300 -0.072 0.000 0.874 31 R HN 0.301 nan 8.270 nan 0.000 0.451 32 M N 0.105 119.686 119.600 -0.033 0.000 2.064 32 M HA -0.128 4.352 4.480 -0.000 0.000 0.260 32 M C 1.193 177.564 176.300 0.120 0.000 1.073 32 M CA 1.786 57.123 55.300 0.061 0.000 1.124 32 M CB -0.012 32.502 32.600 -0.142 0.000 1.326 32 M HN 0.034 nan 8.290 nan 0.000 0.410 33 F N 0.627 120.631 119.950 0.090 0.000 2.307 33 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 33 F C 2.164 177.991 175.800 0.046 0.000 1.076 33 F CA 1.149 59.191 58.000 0.069 0.000 1.383 33 F CB -0.824 38.187 39.000 0.019 0.000 1.055 33 F HN 0.209 nan 8.300 nan 0.000 0.526 34 L N -1.978 119.353 121.223 0.181 0.000 2.316 34 L HA -0.045 4.294 4.340 -0.000 0.000 0.207 34 L C 2.324 179.165 176.870 -0.050 0.000 1.070 34 L CA 0.517 55.396 54.840 0.064 0.000 0.820 34 L CB -0.226 41.851 42.059 0.030 0.000 0.992 34 L HN -0.102 nan 8.230 nan 0.000 0.466 35 S N -0.542 115.054 115.700 -0.173 0.000 2.414 35 S HA 0.065 4.535 4.470 -0.000 0.000 0.227 35 S C 0.032 174.246 174.600 -0.644 0.000 1.022 35 S CA 0.728 58.620 58.200 -0.513 0.000 0.958 35 S CB 0.066 62.755 63.200 -0.852 0.000 0.797 35 S HN 0.185 nan 8.310 nan 0.000 0.493 36 F N 0.560 120.563 119.950 0.088 0.000 2.686 36 F HA 0.405 4.932 4.527 0.000 0.000 0.365 36 F C -2.310 173.568 175.800 0.130 0.000 1.196 36 F CA -2.372 55.685 58.000 0.095 0.000 1.198 36 F CB 1.128 40.181 39.000 0.089 0.000 1.454 36 F HN -0.078 nan 8.300 nan 0.000 0.539 37 P HA -0.194 nan 4.420 nan 0.000 0.218 37 P C 1.822 179.246 177.300 0.207 0.000 1.146 37 P CA 1.894 65.107 63.100 0.188 0.000 0.813 37 P CB -0.033 31.736 31.700 0.114 0.000 0.778 38 T N -3.306 111.375 114.554 0.212 0.000 2.759 38 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 38 T C 1.746 176.597 174.700 0.252 0.000 1.042 38 T CA 2.137 64.346 62.100 0.181 0.000 1.140 38 T CB -1.998 66.963 68.868 0.155 0.000 0.864 38 T HN 0.244 nan 8.240 nan 0.000 0.455 39 T N 0.130 114.894 114.554 0.350 0.000 2.977 39 T HA -0.008 4.342 4.350 -0.000 0.000 0.271 39 T C 1.725 176.821 174.700 0.659 0.000 1.105 39 T CA 0.942 63.335 62.100 0.488 0.000 1.116 39 T CB -0.518 68.580 68.868 0.383 0.000 0.878 39 T HN 0.518 nan 8.240 nan 0.000 0.509 40 K N 1.398 122.066 120.400 0.447 0.000 2.217 40 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 40 K C 2.468 179.173 176.600 0.175 0.000 1.051 40 K CA 1.490 57.939 56.287 0.271 0.000 0.952 40 K CB -0.429 32.108 32.500 0.061 0.000 0.736 40 K HN 0.630 nan 8.250 nan 0.000 0.453 41 T N -1.509 113.073 114.554 0.047 0.000 3.139 41 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 41 T C 1.152 175.646 174.700 -0.344 0.000 1.164 41 T CA 0.806 62.808 62.100 -0.163 0.000 1.075 41 T CB -0.317 68.386 68.868 -0.275 0.000 0.904 41 T HN 0.180 nan 8.240 nan 0.000 0.540 42 Y N -0.057 120.197 120.300 -0.076 0.000 2.478 42 Y HA 0.425 4.975 4.550 -0.000 0.000 0.261 42 Y C 0.469 175.934 175.900 -0.725 0.000 1.127 42 Y CA -0.951 56.894 58.100 -0.424 0.000 1.288 42 Y CB 0.301 38.411 38.460 -0.584 0.000 1.084 42 Y HN 0.281 nan 8.280 nan 0.000 0.530 43 F N 0.481 120.440 119.950 0.015 0.000 2.623 43 F HA 0.364 4.891 4.527 0.000 0.000 0.361 43 F C -2.095 173.740 175.800 0.059 0.000 1.469 43 F CA -1.874 56.057 58.000 -0.116 0.000 1.126 43 F CB 0.732 39.291 39.000 -0.736 0.000 1.221 43 F HN -0.143 nan 8.300 nan 0.000 0.536 44 P HA -0.052 nan 4.420 nan 0.000 0.249 44 P C 0.326 177.789 177.300 0.272 0.000 1.241 44 P CA 1.036 64.241 63.100 0.175 0.000 0.781 44 P CB -0.595 31.139 31.700 0.057 0.000 1.088 45 H N -4.583 114.586 119.070 0.165 0.000 2.784 45 H HA 0.389 4.945 4.556 0.000 0.000 0.273 45 H C -0.237 175.315 175.328 0.373 0.000 1.112 45 H CA -0.781 55.398 56.048 0.218 0.000 1.162 45 H CB -0.179 29.705 29.762 0.204 0.000 1.586 45 H HN -0.130 nan 8.280 nan 0.000 0.548 46 F N 1.935 121.786 119.950 -0.164 0.000 2.492 46 F HA 0.223 4.750 4.527 -0.000 0.000 0.327 46 F C 0.075 175.805 175.800 -0.116 0.000 1.079 46 F CA -1.945 55.937 58.000 -0.196 0.000 0.967 46 F CB 1.574 40.437 39.000 -0.227 0.000 1.169 46 F HN 0.105 nan 8.300 nan 0.000 0.472 47 D N 2.903 123.310 120.400 0.011 0.000 2.339 47 D HA 0.181 4.821 4.640 -0.000 0.000 0.256 47 D C 0.029 176.331 176.300 0.004 0.000 1.214 47 D CA 0.349 54.344 54.000 -0.007 0.000 0.877 47 D CB 0.438 41.212 40.800 -0.044 0.000 1.111 47 D HN 0.500 nan 8.370 nan 0.000 0.478 48 L N 2.935 124.142 121.223 -0.026 0.000 2.872 48 L HA 0.162 4.502 4.340 -0.000 0.000 0.245 48 L C 0.685 177.548 176.870 -0.012 0.000 1.211 48 L CA -0.428 54.365 54.840 -0.078 0.000 1.013 48 L CB -0.207 41.693 42.059 -0.265 0.000 1.326 48 L HN 0.318 nan 8.230 nan 0.000 0.525 49 S N -2.020 113.686 115.700 0.010 0.000 2.580 49 S HA 0.135 4.605 4.470 -0.000 0.000 0.274 49 S C 0.070 174.715 174.600 0.076 0.000 1.329 49 S CA -0.594 57.629 58.200 0.038 0.000 1.036 49 S CB 0.734 63.943 63.200 0.014 0.000 0.919 49 S HN 0.351 nan 8.310 nan 0.000 0.515 50 H N 1.320 120.404 119.070 0.024 0.000 3.140 50 H HA 0.322 4.878 4.556 -0.000 0.000 0.316 50 H C 1.566 176.910 175.328 0.027 0.000 0.986 50 H CA 1.491 57.559 56.048 0.033 0.000 1.397 50 H CB -0.406 29.372 29.762 0.026 0.000 1.377 50 H HN 1.248 nan 8.280 nan 0.000 0.585 51 G N 2.872 111.493 108.800 -0.298 0.000 2.217 51 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 51 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 51 G C 0.551 175.364 174.900 -0.145 0.000 0.990 51 G CA 0.594 45.468 45.100 -0.378 0.000 0.627 51 G HN 1.210 nan 8.290 nan 0.000 0.522 52 S N 0.554 116.209 115.700 -0.074 0.000 2.952 52 S HA 0.245 4.715 4.470 -0.000 0.000 0.351 52 S C 1.971 176.544 174.600 -0.046 0.000 1.211 52 S CA 1.019 59.191 58.200 -0.047 0.000 1.002 52 S CB 0.561 63.755 63.200 -0.010 0.000 0.702 52 S HN 1.928 nan 8.310 nan 0.000 0.495 53 A N 4.824 127.605 122.820 -0.065 0.000 1.933 53 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 53 A C 2.262 179.798 177.584 -0.081 0.000 1.175 53 A CA 1.746 53.745 52.037 -0.064 0.000 0.628 53 A CB -0.661 18.297 19.000 -0.069 0.000 0.814 53 A HN 0.967 nan 8.150 nan 0.000 0.444 54 Q N -0.521 119.188 119.800 -0.152 0.000 2.079 54 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 54 Q C 2.227 178.142 176.000 -0.141 0.000 0.974 54 Q CA 1.633 57.253 55.803 -0.305 0.000 0.840 54 Q CB -0.338 28.021 28.738 -0.632 0.000 0.898 54 Q HN 0.527 nan 8.270 nan 0.000 0.430 55 V N 1.474 121.402 119.914 0.023 0.000 2.261 55 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 55 V C 2.167 178.364 176.094 0.172 0.000 1.047 55 V CA 1.801 64.229 62.300 0.213 0.000 1.015 55 V CB -0.512 31.443 31.823 0.220 0.000 0.642 55 V HN 0.300 nan 8.190 nan 0.000 0.446 56 K N 0.250 120.702 120.400 0.087 0.000 2.044 56 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 56 K C 2.256 178.901 176.600 0.074 0.000 1.049 56 K CA 1.661 57.989 56.287 0.068 0.000 0.927 56 K CB -0.785 31.730 32.500 0.026 0.000 0.713 56 K HN 0.572 nan 8.250 nan 0.000 0.443 57 G N 0.120 108.955 108.800 0.059 0.000 2.442 57 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 57 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 57 G C 1.282 176.273 174.900 0.153 0.000 1.141 57 G CA 1.197 46.338 45.100 0.069 0.000 0.763 57 G HN 0.365 nan 8.290 nan 0.000 0.554 58 H N 0.440 119.580 119.070 0.117 0.000 2.470 58 H HA 0.132 4.687 4.556 -0.000 0.000 0.289 58 H C 2.607 178.034 175.328 0.164 0.000 1.033 58 H CA 1.194 57.366 56.048 0.206 0.000 1.331 58 H CB -0.340 29.654 29.762 0.386 0.000 1.414 58 H HN 0.215 nan 8.280 nan 0.000 0.545 59 G N 0.271 109.154 108.800 0.138 0.000 2.491 59 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 59 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 59 G C 1.665 176.592 174.900 0.045 0.000 1.180 59 G CA 1.029 46.175 45.100 0.077 0.000 0.774 59 G HN 0.418 nan 8.290 nan 0.000 0.562 60 E N 0.341 120.569 120.200 0.047 0.000 2.058 60 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 60 E C 2.560 179.183 176.600 0.039 0.000 0.997 60 E CA 1.407 57.833 56.400 0.043 0.000 0.801 60 E CB -0.077 29.645 29.700 0.038 0.000 0.746 60 E HN 0.405 nan 8.360 nan 0.000 0.450 61 K N -0.319 120.088 120.400 0.012 0.000 2.032 61 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 61 K C 2.059 178.647 176.600 -0.019 0.000 1.048 61 K CA 1.501 57.788 56.287 0.001 0.000 0.927 61 K CB -0.225 32.276 32.500 0.002 0.000 0.712 61 K HN -0.008 nan 8.250 nan 0.000 0.441 62 V N 1.152 121.011 119.914 -0.091 0.000 2.295 62 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 62 V C 2.313 178.458 176.094 0.084 0.000 1.049 62 V CA 2.017 64.303 62.300 -0.023 0.000 1.024 62 V CB -0.861 30.933 31.823 -0.048 0.000 0.648 62 V HN 0.393 nan 8.190 nan 0.000 0.447 63 A N 0.245 123.143 122.820 0.129 0.000 1.917 63 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 63 A C 2.407 180.140 177.584 0.248 0.000 1.182 63 A CA 2.481 54.670 52.037 0.253 0.000 0.633 63 A CB -0.857 18.260 19.000 0.194 0.000 0.819 63 A HN 0.617 nan 8.150 nan 0.000 0.448 64 A N -0.618 122.290 122.820 0.146 0.000 1.969 64 A HA 0.260 4.580 4.320 -0.000 0.000 0.218 64 A C 2.374 180.013 177.584 0.091 0.000 1.169 64 A CA 1.774 53.884 52.037 0.121 0.000 0.635 64 A CB -0.755 18.294 19.000 0.082 0.000 0.810 64 A HN 1.089 nan 8.150 nan 0.000 0.445 65 A N -0.876 121.984 122.820 0.067 0.000 2.119 65 A HA 0.248 4.568 4.320 -0.000 0.000 0.216 65 A C 2.004 179.591 177.584 0.006 0.000 1.152 65 A CA 0.904 52.960 52.037 0.032 0.000 0.708 65 A CB -0.323 18.695 19.000 0.030 0.000 0.805 65 A HN 0.453 nan 8.150 nan 0.000 0.460 66 L N -1.407 119.823 121.223 0.010 0.000 2.202 66 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 66 L C 2.672 179.384 176.870 -0.263 0.000 1.083 66 L CA 1.231 56.005 54.840 -0.110 0.000 0.790 66 L CB -0.679 41.282 42.059 -0.164 0.000 0.942 66 L HN 0.294 nan 8.230 nan 0.000 0.452 67 T N -0.087 114.425 114.554 -0.069 0.000 2.555 67 T HA -0.309 4.041 4.350 -0.000 0.000 0.264 67 T C 1.856 176.561 174.700 0.008 0.000 1.083 67 T CA 1.657 63.777 62.100 0.034 0.000 1.179 67 T CB -0.244 68.795 68.868 0.285 0.000 0.863 67 T HN 0.177 nan 8.240 nan 0.000 0.412 68 K N 0.913 121.350 120.400 0.062 0.000 2.127 68 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 68 K C 2.442 179.098 176.600 0.093 0.000 1.050 68 K CA 1.665 58.002 56.287 0.084 0.000 0.929 68 K CB -0.411 32.101 32.500 0.021 0.000 0.715 68 K HN 0.343 nan 8.250 nan 0.000 0.457 69 A N 0.418 123.259 122.820 0.035 0.000 1.873 69 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 69 A C 2.238 179.889 177.584 0.111 0.000 1.186 69 A CA 1.609 53.695 52.037 0.083 0.000 0.616 69 A CB -0.642 18.408 19.000 0.082 0.000 0.823 69 A HN 0.181 nan 8.150 nan 0.000 0.442 70 V N -0.054 119.829 119.914 -0.051 0.000 2.469 70 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 70 V C 2.628 178.668 176.094 -0.089 0.000 1.064 70 V CA 1.993 64.152 62.300 -0.235 0.000 1.066 70 V CB -1.108 30.403 31.823 -0.519 0.000 0.667 70 V HN 0.653 nan 8.190 nan 0.000 0.461 71 G N -1.505 107.297 108.800 0.005 0.000 2.426 71 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 71 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 71 G C 0.805 175.643 174.900 -0.103 0.000 1.156 71 G CA 0.191 45.280 45.100 -0.018 0.000 0.802 71 G HN 0.646 nan 8.290 nan 0.000 0.534 72 H N 0.075 119.140 119.070 -0.009 0.000 2.507 72 H HA 0.410 4.966 4.556 -0.000 0.000 0.271 72 H C 1.622 176.953 175.328 0.006 0.000 1.224 72 H CA -0.426 55.621 56.048 -0.002 0.000 1.000 72 H CB 0.341 30.102 29.762 -0.001 0.000 1.663 72 H HN 0.114 nan 8.280 nan 0.000 0.548 73 L N -0.121 121.147 121.223 0.075 0.000 2.187 73 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 73 L C 1.355 178.257 176.870 0.054 0.000 1.100 73 L CA 1.161 56.043 54.840 0.070 0.000 0.765 73 L CB 0.024 42.103 42.059 0.033 0.000 0.904 73 L HN 0.468 nan 8.230 nan 0.000 0.437 74 D N -0.677 119.747 120.400 0.040 0.000 2.144 74 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 74 D C 0.663 176.983 176.300 0.033 0.000 0.978 74 D CA 1.164 55.181 54.000 0.028 0.000 0.833 74 D CB -0.035 40.774 40.800 0.015 0.000 0.961 74 D HN 0.203 nan 8.370 nan 0.000 0.470 75 D N -0.205 120.228 120.400 0.055 0.000 2.412 75 D HA 0.204 4.844 4.640 -0.000 0.000 0.276 75 D C 1.030 177.348 176.300 0.030 0.000 1.196 75 D CA -0.216 53.807 54.000 0.039 0.000 0.905 75 D CB 0.407 41.233 40.800 0.043 0.000 1.081 75 D HN -0.086 nan 8.370 nan 0.000 0.502 76 L N 2.294 123.523 121.223 0.010 0.000 2.068 76 L HA 0.103 4.443 4.340 -0.000 0.000 0.204 76 L C -0.611 176.231 176.870 -0.046 0.000 1.076 76 L CA 0.590 55.420 54.840 -0.017 0.000 0.753 76 L CB -1.110 40.929 42.059 -0.034 0.000 0.910 76 L HN 0.251 nan 8.230 nan 0.000 0.439 77 P HA -0.172 nan 4.420 nan 0.000 0.216 77 P C 1.363 178.632 177.300 -0.051 0.000 1.150 77 P CA 1.833 64.899 63.100 -0.057 0.000 0.843 77 P CB -0.129 31.543 31.700 -0.047 0.000 0.787 78 G N -2.420 106.357 108.800 -0.037 0.000 2.744 78 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.211 78 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.211 78 G C 1.319 176.188 174.900 -0.052 0.000 1.146 78 G CA 0.550 45.629 45.100 -0.036 0.000 0.787 78 G HN 0.174 nan 8.290 nan 0.000 0.534 79 T N 0.861 115.376 114.554 -0.064 0.000 2.978 79 T HA 0.132 4.482 4.350 -0.000 0.000 0.262 79 T C 1.800 176.445 174.700 -0.092 0.000 1.063 79 T CA 0.427 62.461 62.100 -0.110 0.000 1.140 79 T CB -0.021 68.775 68.868 -0.120 0.000 0.886 79 T HN 0.135 nan 8.240 nan 0.000 0.470 80 L N 0.630 121.808 121.223 -0.075 0.000 2.857 80 L HA 0.346 4.686 4.340 -0.000 0.000 0.249 80 L C 2.180 179.015 176.870 -0.059 0.000 1.172 80 L CA -0.102 54.696 54.840 -0.070 0.000 0.980 80 L CB -0.011 41.989 42.059 -0.098 0.000 1.299 80 L HN 0.150 nan 8.230 nan 0.000 0.535 81 S N 0.733 116.401 115.700 -0.053 0.000 2.359 81 S HA -0.234 4.236 4.470 -0.000 0.000 0.223 81 S C 1.609 176.194 174.600 -0.026 0.000 1.039 81 S CA 2.000 60.172 58.200 -0.046 0.000 1.042 81 S CB -0.007 63.169 63.200 -0.040 0.000 0.915 81 S HN 0.465 nan 8.310 nan 0.000 0.439 82 D N 1.031 121.425 120.400 -0.011 0.000 2.126 82 D HA -0.129 4.511 4.640 -0.000 0.000 0.190 82 D C 2.002 178.329 176.300 0.045 0.000 1.001 82 D CA 1.273 55.281 54.000 0.013 0.000 0.841 82 D CB -0.525 40.285 40.800 0.016 0.000 0.949 82 D HN 0.387 nan 8.370 nan 0.000 0.446 83 L N 0.763 122.020 121.223 0.057 0.000 2.042 83 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 83 L C 2.610 179.577 176.870 0.162 0.000 1.076 83 L CA 0.871 55.804 54.840 0.156 0.000 0.749 83 L CB -0.304 41.813 42.059 0.098 0.000 0.893 83 L HN -0.041 nan 8.230 nan 0.000 0.432 84 S N -0.380 115.325 115.700 0.007 0.000 2.374 84 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 84 S C 1.500 176.084 174.600 -0.027 0.000 1.037 84 S CA 1.768 59.931 58.200 -0.062 0.000 1.024 84 S CB -0.316 62.815 63.200 -0.116 0.000 0.861 84 S HN 0.454 nan 8.310 nan 0.000 0.456 85 D N 0.678 121.081 120.400 0.006 0.000 2.084 85 D HA -0.040 4.600 4.640 -0.000 0.000 0.196 85 D C 1.906 178.240 176.300 0.056 0.000 0.985 85 D CA 0.568 54.584 54.000 0.027 0.000 0.826 85 D CB -0.243 40.574 40.800 0.029 0.000 0.978 85 D HN 0.144 nan 8.370 nan 0.000 0.456 86 L N 0.174 121.432 121.223 0.059 0.000 1.989 86 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 86 L C 1.829 178.681 176.870 -0.030 0.000 1.071 86 L CA 2.056 56.897 54.840 0.002 0.000 0.749 86 L CB -0.837 41.205 42.059 -0.027 0.000 0.890 86 L HN 0.165 nan 8.230 nan 0.000 0.431 87 H N -0.858 118.230 119.070 0.030 0.000 2.326 87 H HA 0.056 4.612 4.556 -0.000 0.000 0.301 87 H C 2.064 177.408 175.328 0.027 0.000 1.081 87 H CA 1.722 57.807 56.048 0.061 0.000 1.334 87 H CB -0.336 29.537 29.762 0.185 0.000 1.385 87 H HN 0.517 nan 8.280 nan 0.000 0.504 88 A N -0.412 122.423 122.820 0.025 0.000 1.861 88 A HA -0.125 4.195 4.320 -0.000 0.000 0.212 88 A C 2.100 179.679 177.584 -0.009 0.000 1.199 88 A CA 1.446 53.318 52.037 -0.274 0.000 0.613 88 A CB -0.516 17.985 19.000 -0.832 0.000 0.846 88 A HN 0.555 nan 8.150 nan 0.000 0.446 89 H N -0.992 118.034 119.070 -0.073 0.000 2.431 89 H HA 0.093 4.649 4.556 0.000 0.000 0.295 89 H C 1.481 176.824 175.328 0.025 0.000 1.038 89 H CA 0.939 56.991 56.048 0.005 0.000 1.360 89 H CB 0.252 30.009 29.762 -0.009 0.000 1.433 89 H HN 0.228 nan 8.280 nan 0.000 0.536 90 K N 0.591 120.964 120.400 -0.046 0.000 2.137 90 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 90 K C 2.084 178.639 176.600 -0.075 0.000 1.052 90 K CA 0.376 56.606 56.287 -0.096 0.000 0.961 90 K CB 0.284 32.756 32.500 -0.047 0.000 0.741 90 K HN 0.313 nan 8.250 nan 0.000 0.452 91 L N 0.080 121.281 121.223 -0.038 0.000 2.590 91 L HA 0.193 4.533 4.340 -0.000 0.000 0.227 91 L C 0.115 177.032 176.870 0.079 0.000 1.099 91 L CA -0.077 54.751 54.840 -0.020 0.000 0.872 91 L CB 0.087 42.094 42.059 -0.087 0.000 1.088 91 L HN 0.112 nan 8.230 nan 0.000 0.479 92 R N 0.272 120.841 120.500 0.116 0.000 3.416 92 R HA -0.137 4.202 4.340 -0.000 0.000 0.263 92 R C -0.391 176.082 176.300 0.289 0.000 1.053 92 R CA -0.052 56.181 56.100 0.223 0.000 0.705 92 R CB -2.224 28.165 30.300 0.148 0.000 1.124 92 R HN 0.069 nan 8.270 nan 0.000 0.444 93 V N 1.369 121.419 119.914 0.226 0.000 2.479 93 V HA -0.004 4.116 4.120 -0.000 0.000 0.281 93 V C 1.157 177.358 176.094 0.177 0.000 1.031 93 V CA -0.126 62.187 62.300 0.022 0.000 1.038 93 V CB 1.078 32.737 31.823 -0.273 0.000 0.981 93 V HN 0.160 nan 8.190 nan 0.000 0.478 94 D N 7.193 127.680 120.400 0.144 0.000 2.525 94 D HA 0.027 4.667 4.640 -0.000 0.000 0.235 94 D C -1.466 174.922 176.300 0.147 0.000 1.137 94 D CA -1.253 52.830 54.000 0.138 0.000 0.868 94 D CB 1.879 42.754 40.800 0.126 0.000 1.180 94 D HN 0.263 nan 8.370 nan 0.000 0.465 95 P HA -0.124 nan 4.420 nan 0.000 0.219 95 P C 1.530 178.973 177.300 0.238 0.000 1.150 95 P CA 0.719 64.043 63.100 0.373 0.000 0.814 95 P CB -0.019 31.823 31.700 0.235 0.000 0.787 96 V N -1.863 118.105 119.914 0.090 0.000 2.688 96 V HA -0.249 3.871 4.120 -0.000 0.000 0.256 96 V C 1.602 177.672 176.094 -0.040 0.000 1.084 96 V CA 2.020 64.332 62.300 0.021 0.000 1.103 96 V CB -1.938 29.878 31.823 -0.011 0.000 0.688 96 V HN 0.050 nan 8.190 nan 0.000 0.480 97 N N -0.223 118.422 118.700 -0.093 0.000 2.381 97 N HA 0.022 4.762 4.740 -0.000 0.000 0.182 97 N C 1.468 176.815 175.510 -0.272 0.000 1.025 97 N CA 1.389 54.302 53.050 -0.227 0.000 0.888 97 N CB -0.273 38.016 38.487 -0.330 0.000 0.965 97 N HN 0.552 nan 8.380 nan 0.000 0.438 98 F N 1.509 121.420 119.950 -0.064 0.000 2.206 98 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 98 F C 2.129 177.890 175.800 -0.064 0.000 1.090 98 F CA 0.860 58.819 58.000 -0.068 0.000 1.323 98 F CB -0.123 38.836 39.000 -0.069 0.000 1.028 98 F HN -0.111 nan 8.300 nan 0.000 0.492 99 K N 0.327 120.786 120.400 0.099 0.000 2.063 99 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 99 K C 1.963 178.559 176.600 -0.006 0.000 1.048 99 K CA 1.500 57.804 56.287 0.028 0.000 0.928 99 K CB -0.484 32.001 32.500 -0.025 0.000 0.713 99 K HN 0.301 nan 8.250 nan 0.000 0.442 100 L N 0.297 121.454 121.223 -0.109 0.000 2.072 100 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 100 L C 2.386 179.261 176.870 0.007 0.000 1.079 100 L CA 0.381 55.113 54.840 -0.179 0.000 0.752 100 L CB -0.488 41.260 42.059 -0.517 0.000 0.906 100 L HN 0.109 nan 8.230 nan 0.000 0.436 101 L N -0.148 121.066 121.223 -0.016 0.000 2.017 101 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 101 L C 2.671 179.583 176.870 0.070 0.000 1.073 101 L CA 1.716 56.563 54.840 0.013 0.000 0.745 101 L CB -0.728 41.323 42.059 -0.013 0.000 0.894 101 L HN 0.110 nan 8.230 nan 0.000 0.432 102 S N -1.202 114.555 115.700 0.094 0.000 2.389 102 S HA -0.344 4.126 4.470 -0.000 0.000 0.231 102 S C 1.938 176.640 174.600 0.169 0.000 1.052 102 S CA 1.747 60.021 58.200 0.123 0.000 1.053 102 S CB -0.666 62.599 63.200 0.109 0.000 0.886 102 S HN 0.754 nan 8.310 nan 0.000 0.456 103 H N 1.393 120.506 119.070 0.072 0.000 2.276 103 H HA 0.063 4.619 4.556 -0.000 0.000 0.301 103 H C 2.223 177.599 175.328 0.079 0.000 1.073 103 H CA 2.017 58.120 56.048 0.091 0.000 1.311 103 H CB -0.723 29.099 29.762 0.100 0.000 1.379 103 H HN 0.238 nan 8.280 nan 0.000 0.494 104 S N 0.304 115.932 115.700 -0.120 0.000 2.383 104 S HA -0.129 4.340 4.470 -0.000 0.000 0.229 104 S C 2.125 176.648 174.600 -0.128 0.000 1.030 104 S CA 1.122 59.215 58.200 -0.179 0.000 1.002 104 S CB -0.432 62.743 63.200 -0.042 0.000 0.829 104 S HN 0.291 nan 8.310 nan 0.000 0.467 105 L N 1.653 122.862 121.223 -0.024 0.000 2.017 105 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 105 L C 1.975 178.843 176.870 -0.003 0.000 1.073 105 L CA 1.591 56.453 54.840 0.038 0.000 0.745 105 L CB -0.865 41.272 42.059 0.129 0.000 0.894 105 L HN 0.304 nan 8.230 nan 0.000 0.432 106 L N -2.102 119.124 121.223 0.005 0.000 2.056 106 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 106 L C 2.397 179.078 176.870 -0.315 0.000 1.078 106 L CA 0.647 55.468 54.840 -0.032 0.000 0.749 106 L CB -0.584 41.559 42.059 0.139 0.000 0.901 106 L HN 0.060 nan 8.230 nan 0.000 0.433 107 V N -0.365 119.362 119.914 -0.312 0.000 2.332 107 V HA -0.315 3.804 4.120 -0.000 0.000 0.248 107 V C 2.543 178.394 176.094 -0.406 0.000 1.055 107 V CA 2.433 64.510 62.300 -0.373 0.000 1.038 107 V CB -0.928 30.673 31.823 -0.370 0.000 0.651 107 V HN 0.495 nan 8.190 nan 0.000 0.450 108 T N 0.327 114.682 114.554 -0.333 0.000 2.737 108 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 108 T C 1.884 176.297 174.700 -0.479 0.000 1.038 108 T CA 1.421 63.312 62.100 -0.349 0.000 1.144 108 T CB -0.279 68.479 68.868 -0.183 0.000 0.866 108 T HN 0.303 nan 8.240 nan 0.000 0.434 109 L N 0.769 121.736 121.223 -0.427 0.000 2.141 109 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 109 L C 3.043 179.523 176.870 -0.650 0.000 1.094 109 L CA 0.981 55.564 54.840 -0.429 0.000 0.763 109 L CB -0.725 41.256 42.059 -0.129 0.000 0.908 109 L HN 0.256 nan 8.230 nan 0.000 0.437 110 A N -0.739 121.460 122.820 -1.034 0.000 1.902 110 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 110 A C 2.497 179.750 177.584 -0.553 0.000 1.181 110 A CA 1.809 53.173 52.037 -1.121 0.000 0.623 110 A CB -1.232 17.160 19.000 -1.013 0.000 0.818 110 A HN 0.545 nan 8.150 nan 0.000 0.443 111 C N -1.240 117.731 119.300 -0.549 0.000 2.432 111 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 111 C C 2.575 177.286 174.990 -0.465 0.000 1.249 111 C CA 1.411 60.114 59.018 -0.524 0.000 1.725 111 C CB -1.326 25.983 27.740 -0.718 0.000 2.028 111 C HN 0.690 nan 8.230 nan 0.000 0.477 112 H N -0.800 118.084 119.070 -0.310 0.000 2.562 112 H HA 0.293 4.849 4.556 -0.000 0.000 0.267 112 H C 0.519 175.779 175.328 -0.114 0.000 0.959 112 H CA 0.823 56.740 56.048 -0.218 0.000 1.204 112 H CB 0.028 29.568 29.762 -0.371 0.000 1.430 112 H HN 0.422 nan 8.280 nan 0.000 0.545 113 L N 2.736 123.937 121.223 -0.036 0.000 2.732 113 L HA 0.196 4.536 4.340 -0.000 0.000 0.246 113 L C -1.627 175.268 176.870 0.042 0.000 1.407 113 L CA -1.274 53.585 54.840 0.030 0.000 0.861 113 L CB 1.654 43.761 42.059 0.080 0.000 1.161 113 L HN -0.054 nan 8.230 nan 0.000 0.510 114 P HA -0.137 nan 4.420 nan 0.000 0.216 114 P C 0.839 178.189 177.300 0.083 0.000 1.153 114 P CA 1.320 64.441 63.100 0.034 0.000 0.848 114 P CB 0.253 31.954 31.700 0.001 0.000 0.787 115 N N 0.062 118.800 118.700 0.063 0.000 2.381 115 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 115 N C 1.047 176.603 175.510 0.077 0.000 1.025 115 N CA 1.039 54.126 53.050 0.061 0.000 0.888 115 N CB -0.319 38.194 38.487 0.042 0.000 0.965 115 N HN 0.322 nan 8.380 nan 0.000 0.438 116 D N -0.879 119.584 120.400 0.104 0.000 2.379 116 D HA 0.007 4.647 4.640 -0.000 0.000 0.208 116 D C -0.269 176.121 176.300 0.151 0.000 1.065 116 D CA -0.136 53.928 54.000 0.107 0.000 0.848 116 D CB 0.141 41.000 40.800 0.099 0.000 0.949 116 D HN 0.077 nan 8.370 nan 0.000 0.509 117 F N 3.290 123.250 119.950 0.017 0.000 2.606 117 F HA 0.106 4.633 4.527 -0.000 0.000 0.347 117 F C 0.651 176.478 175.800 0.045 0.000 1.207 117 F CA -0.506 57.506 58.000 0.020 0.000 1.306 117 F CB -0.258 38.729 39.000 -0.022 0.000 1.657 117 F HN -0.293 nan 8.300 nan 0.000 0.606 118 T N 0.754 115.263 114.554 -0.076 0.000 2.874 118 T HA 0.289 4.638 4.350 -0.000 0.000 0.281 118 T C -1.618 173.018 174.700 -0.106 0.000 0.994 118 T CA -1.819 60.253 62.100 -0.045 0.000 1.015 118 T CB 1.318 70.175 68.868 -0.018 0.000 1.028 118 T HN 0.050 nan 8.240 nan 0.000 0.523 119 P HA -0.197 nan 4.420 nan 0.000 0.217 119 P C 1.681 178.928 177.300 -0.088 0.000 1.158 119 P CA 1.906 64.981 63.100 -0.042 0.000 0.887 119 P CB -0.318 31.367 31.700 -0.024 0.000 0.792 120 A N -1.099 121.678 122.820 -0.071 0.000 1.933 120 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 120 A C 2.308 179.845 177.584 -0.079 0.000 1.175 120 A CA 1.762 53.760 52.037 -0.065 0.000 0.628 120 A CB -1.559 17.416 19.000 -0.041 0.000 0.814 120 A HN 0.065 nan 8.150 nan 0.000 0.444 121 V N -0.694 119.151 119.914 -0.116 0.000 2.379 121 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 121 V C 2.326 178.289 176.094 -0.219 0.000 1.044 121 V CA 2.052 64.266 62.300 -0.143 0.000 1.036 121 V CB -1.104 30.631 31.823 -0.148 0.000 0.664 121 V HN 0.846 nan 8.190 nan 0.000 0.453 122 H N 0.677 119.399 119.070 -0.581 0.000 2.251 122 H HA -0.262 4.293 4.556 -0.000 0.000 0.294 122 H C 2.330 177.548 175.328 -0.183 0.000 1.078 122 H CA 1.846 57.527 56.048 -0.613 0.000 1.246 122 H CB -0.069 29.346 29.762 -0.578 0.000 1.358 122 H HN 0.367 nan 8.280 nan 0.000 0.488 123 A N 0.362 123.132 122.820 -0.084 0.000 1.894 123 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 123 A C 2.626 180.214 177.584 0.006 0.000 1.237 123 A CA 2.686 54.677 52.037 -0.078 0.000 0.660 123 A CB -1.289 17.656 19.000 -0.092 0.000 0.835 123 A HN 0.588 nan 8.150 nan 0.000 0.461 124 S N -0.402 115.302 115.700 0.007 0.000 2.356 124 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 124 S C 1.866 176.532 174.600 0.110 0.000 1.032 124 S CA 1.546 59.770 58.200 0.039 0.000 1.005 124 S CB -0.527 62.679 63.200 0.011 0.000 0.867 124 S HN 0.471 nan 8.310 nan 0.000 0.449 125 L N 1.638 122.940 121.223 0.132 0.000 2.042 125 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 125 L C 2.537 179.587 176.870 0.299 0.000 1.076 125 L CA 1.434 56.425 54.840 0.253 0.000 0.749 125 L CB -0.602 41.623 42.059 0.277 0.000 0.893 125 L HN 0.318 nan 8.230 nan 0.000 0.432 126 D N 0.486 121.033 120.400 0.245 0.000 2.116 126 D HA -0.232 4.408 4.640 -0.000 0.000 0.193 126 D C 2.094 178.476 176.300 0.136 0.000 0.998 126 D CA 1.498 55.621 54.000 0.205 0.000 0.836 126 D CB 0.118 41.030 40.800 0.186 0.000 0.951 126 D HN 0.262 nan 8.370 nan 0.000 0.449 127 K N -0.606 119.866 120.400 0.119 0.000 2.103 127 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 127 K C 2.185 178.853 176.600 0.113 0.000 1.048 127 K CA 0.874 57.213 56.287 0.087 0.000 0.930 127 K CB -0.354 32.190 32.500 0.073 0.000 0.716 127 K HN 0.176 nan 8.250 nan 0.000 0.444 128 F N 1.696 121.651 119.950 0.008 0.000 2.075 128 F HA -0.172 4.356 4.527 0.000 0.000 0.297 128 F C 1.744 177.531 175.800 -0.022 0.000 1.113 128 F CA 1.413 59.404 58.000 -0.015 0.000 1.218 128 F CB -0.389 38.603 39.000 -0.013 0.000 0.984 128 F HN -0.120 nan 8.300 nan 0.000 0.472 129 L N -0.173 120.948 121.223 -0.168 0.000 2.217 129 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 129 L C 2.659 179.408 176.870 -0.201 0.000 1.107 129 L CA 0.925 55.590 54.840 -0.293 0.000 0.783 129 L CB -0.890 41.162 42.059 -0.012 0.000 0.919 129 L HN 0.267 nan 8.230 nan 0.000 0.442 130 A N -0.233 122.527 122.820 -0.101 0.000 2.014 130 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 130 A C 1.964 179.467 177.584 -0.135 0.000 1.163 130 A CA 1.662 53.650 52.037 -0.082 0.000 0.652 130 A CB -0.452 18.532 19.000 -0.027 0.000 0.808 130 A HN 0.387 nan 8.150 nan 0.000 0.449 131 N N -0.605 117.995 118.700 -0.167 0.000 2.300 131 N HA -0.039 4.701 4.740 -0.000 0.000 0.179 131 N C 1.418 176.778 175.510 -0.251 0.000 1.016 131 N CA 1.122 54.071 53.050 -0.169 0.000 0.876 131 N CB -0.064 38.351 38.487 -0.119 0.000 0.979 131 N HN 0.182 nan 8.380 nan 0.000 0.432 132 V N -0.274 119.413 119.914 -0.379 0.000 2.453 132 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 132 V C 1.940 177.805 176.094 -0.382 0.000 1.048 132 V CA 1.323 63.377 62.300 -0.409 0.000 1.049 132 V CB -0.394 31.082 31.823 -0.578 0.000 0.672 132 V HN 0.272 nan 8.190 nan 0.000 0.457 133 S N -0.379 115.109 115.700 -0.353 0.000 2.368 133 S HA -0.206 4.263 4.470 -0.000 0.000 0.225 133 S C 2.094 176.438 174.600 -0.428 0.000 1.030 133 S CA 1.955 59.886 58.200 -0.448 0.000 0.999 133 S CB -0.418 62.644 63.200 -0.231 0.000 0.844 133 S HN 0.638 nan 8.310 nan 0.000 0.459 134 T N 2.192 116.589 114.554 -0.262 0.000 2.684 134 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 134 T C 1.931 176.502 174.700 -0.216 0.000 1.036 134 T CA 1.300 63.285 62.100 -0.192 0.000 1.148 134 T CB -0.489 68.306 68.868 -0.122 0.000 0.863 134 T HN 0.152 nan 8.240 nan 0.000 0.436 135 V N 1.467 121.245 119.914 -0.228 0.000 2.332 135 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 135 V C 2.426 178.354 176.094 -0.276 0.000 1.055 135 V CA 1.506 63.680 62.300 -0.211 0.000 1.038 135 V CB -0.563 31.151 31.823 -0.183 0.000 0.651 135 V HN 0.476 nan 8.190 nan 0.000 0.450 136 L N 0.412 121.381 121.223 -0.424 0.000 2.362 136 L HA -0.101 4.239 4.340 -0.000 0.000 0.219 136 L C 2.154 178.719 176.870 -0.508 0.000 1.134 136 L CA 1.808 56.325 54.840 -0.538 0.000 0.807 136 L CB -0.678 40.853 42.059 -0.880 0.000 0.927 136 L HN 0.592 nan 8.230 nan 0.000 0.447 137 T N -5.725 108.573 114.554 -0.426 0.000 3.092 137 T HA 0.038 4.388 4.350 -0.000 0.000 0.258 137 T C 1.682 176.301 174.700 -0.135 0.000 1.031 137 T CA 0.394 62.360 62.100 -0.224 0.000 0.925 137 T CB 0.253 69.122 68.868 0.003 0.000 1.036 137 T HN 0.283 nan 8.240 nan 0.000 0.544 138 S N 1.089 116.684 115.700 -0.175 0.000 2.461 138 S HA 0.136 4.606 4.470 -0.000 0.000 0.228 138 S C 1.320 175.871 174.600 -0.082 0.000 1.005 138 S CA 0.109 58.257 58.200 -0.085 0.000 0.942 138 S CB -0.389 62.755 63.200 -0.094 0.000 0.776 138 S HN 0.411 nan 8.310 nan 0.000 0.514 139 K N 0.276 120.565 120.400 -0.185 0.000 3.141 139 K HA 0.290 4.610 4.320 -0.000 0.000 0.248 139 K C -0.353 176.164 176.600 -0.137 0.000 1.282 139 K CA -0.399 55.801 56.287 -0.145 0.000 1.251 139 K CB -0.191 32.226 32.500 -0.139 0.000 1.533 139 K HN 0.302 nan 8.250 nan 0.000 0.409 140 Y N 0.730 121.033 120.300 0.004 0.000 2.571 140 Y HA -0.021 4.529 4.550 -0.000 0.000 0.294 140 Y C 1.356 177.283 175.900 0.045 0.000 1.141 140 Y CA 0.324 58.448 58.100 0.040 0.000 1.308 140 Y CB -0.243 38.241 38.460 0.040 0.000 1.002 140 Y HN 0.302 nan 8.280 nan 0.000 0.551 141 R N 0.000 120.565 120.500 0.109 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.102 56.100 0.004 0.000 0.921 141 R CB 0.000 30.169 30.300 -0.218 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535