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 3pcf_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 I N 1.338 121.908 120.570 0.001 0.000 2.496 2 I HA 0.205 4.375 4.170 -0.001 0.000 0.285 2 I C 0.459 176.576 176.117 0.001 0.000 1.080 2 I CA 0.153 61.454 61.300 0.001 0.000 1.404 2 I CB 0.169 38.170 38.000 0.002 0.000 1.403 2 I HN 0.271 nan 8.210 nan 0.000 0.539 3 E N 5.736 125.936 120.200 0.000 0.000 2.187 3 E HA 0.475 4.824 4.350 -0.001 0.000 0.268 3 E C -0.653 175.947 176.600 0.000 0.000 0.896 3 E CA -0.904 55.496 56.400 0.000 0.000 0.766 3 E CB 2.675 32.375 29.700 -0.000 0.000 1.142 3 E HN 0.208 nan 8.360 nan 0.000 0.408 4 L N 1.357 122.580 121.223 0.000 0.000 2.440 4 L HA 0.408 4.748 4.340 -0.001 0.000 0.262 4 L C 0.440 177.309 176.870 -0.000 0.000 1.072 4 L CA -0.786 54.054 54.840 0.000 0.000 0.798 4 L CB 0.280 42.340 42.059 0.001 0.000 1.307 4 L HN 0.443 nan 8.230 nan 0.000 0.475 5 L N 2.745 123.968 121.223 -0.000 0.000 2.485 5 L HA 0.148 4.487 4.340 -0.001 0.000 0.275 5 L C -1.754 175.116 176.870 -0.001 0.000 1.207 5 L CA -1.375 53.464 54.840 -0.001 0.000 0.855 5 L CB -0.094 41.964 42.059 -0.001 0.000 1.114 5 L HN 0.481 nan 8.230 nan 0.000 0.485 6 P HA 0.104 nan 4.420 nan 0.000 0.279 6 P C -0.696 176.604 177.300 -0.000 0.000 1.239 6 P CA -0.485 62.615 63.100 -0.001 0.000 0.789 6 P CB 0.985 32.684 31.700 -0.002 0.000 0.933 7 E N 1.127 121.328 120.200 0.001 0.000 2.383 7 E HA 0.089 4.439 4.350 -0.001 0.000 0.264 7 E C -0.401 176.202 176.600 0.005 0.000 1.050 7 E CA -0.277 56.125 56.400 0.004 0.000 0.896 7 E CB 0.469 30.173 29.700 0.006 0.000 0.982 7 E HN 0.341 nan 8.360 nan 0.000 0.424 8 T N 6.259 120.817 114.554 0.007 0.000 2.867 8 T HA 0.108 4.458 4.350 -0.001 0.000 0.297 8 T C -2.154 172.553 174.700 0.012 0.000 0.989 8 T CA -0.974 61.130 62.100 0.007 0.000 1.159 8 T CB 0.367 69.239 68.868 0.006 0.000 0.928 8 T HN 0.393 nan 8.240 nan 0.000 0.538 9 P HA 0.195 nan 4.420 nan 0.000 0.271 9 P C -0.075 177.237 177.300 0.021 0.000 1.216 9 P CA -0.418 62.688 63.100 0.010 0.000 0.776 9 P CB 0.562 32.264 31.700 0.003 0.000 0.881 10 S N 1.986 117.704 115.700 0.029 0.000 2.593 10 S HA 0.215 4.684 4.470 -0.001 0.000 0.269 10 S C -0.367 174.255 174.600 0.035 0.000 1.334 10 S CA -0.283 57.949 58.200 0.054 0.000 1.015 10 S CB -0.054 63.187 63.200 0.069 0.000 0.912 10 S HN 0.367 nan 8.310 nan 0.000 0.541 11 Q N 0.978 120.807 119.800 0.048 0.000 2.456 11 Q HA 0.269 4.608 4.340 -0.001 0.000 0.284 11 Q C -0.584 175.445 176.000 0.049 0.000 1.061 11 Q CA -0.668 55.153 55.803 0.030 0.000 0.799 11 Q CB 1.504 30.251 28.738 0.015 0.000 1.445 11 Q HN 0.769 nan 8.270 nan 0.000 0.411 12 T N 0.007 114.578 114.554 0.029 0.000 2.932 12 T HA 0.185 4.535 4.350 -0.001 0.000 0.312 12 T C 1.142 175.859 174.700 0.030 0.000 1.071 12 T CA 0.791 62.913 62.100 0.036 0.000 1.128 12 T CB 0.512 69.384 68.868 0.006 0.000 0.984 12 T HN 0.626 nan 8.240 nan 0.000 0.549 13 A N 3.560 126.413 122.820 0.054 0.000 2.014 13 A HA 0.469 4.788 4.320 -0.001 0.000 0.218 13 A C 1.447 178.991 177.584 -0.067 0.000 1.163 13 A CA 1.026 53.053 52.037 -0.016 0.000 0.652 13 A CB -1.354 17.639 19.000 -0.013 0.000 0.808 13 A HN 1.953 nan 8.150 nan 0.000 0.449 14 G N -1.358 107.407 108.800 -0.059 0.000 2.814 14 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.677 14 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.677 14 G C -1.268 173.514 174.900 -0.197 0.000 1.429 14 G CA -0.163 44.864 45.100 -0.122 0.000 0.868 14 G HN 0.215 nan 8.290 nan 0.000 0.553 15 P HA -0.008 nan 4.420 nan 0.000 0.229 15 P C 0.601 177.620 177.300 -0.469 0.000 1.160 15 P CA 1.403 64.221 63.100 -0.471 0.000 0.777 15 P CB 0.025 31.277 31.700 -0.748 0.000 0.814 16 Y N -1.141 119.156 120.300 -0.006 0.000 2.625 16 Y HA 0.159 4.708 4.550 -0.001 0.000 0.285 16 Y C 2.213 178.073 175.900 -0.067 0.000 1.168 16 Y CA -0.946 57.162 58.100 0.014 0.000 1.250 16 Y CB -1.100 37.357 38.460 -0.005 0.000 1.130 16 Y HN -0.233 nan 8.280 nan 0.000 0.526 17 V N 0.105 119.931 119.914 -0.148 0.000 2.546 17 V HA -0.378 3.742 4.120 -0.001 0.000 0.254 17 V C 1.883 177.769 176.094 -0.346 0.000 1.076 17 V CA 2.372 64.475 62.300 -0.328 0.000 1.087 17 V CB -0.264 31.270 31.823 -0.483 0.000 0.674 17 V HN 0.559 nan 8.190 nan 0.000 0.470 18 H N 0.061 119.141 119.070 0.017 0.000 2.353 18 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 18 H C 2.293 177.625 175.328 0.008 0.000 1.103 18 H CA 2.451 58.538 56.048 0.064 0.000 1.293 18 H CB -0.338 29.567 29.762 0.238 0.000 1.372 18 H HN 0.604 nan 8.280 nan 0.000 0.501 19 I N 0.092 120.746 120.570 0.140 0.000 2.194 19 I HA -0.217 3.953 4.170 -0.001 0.000 0.246 19 I C 2.263 178.372 176.117 -0.012 0.000 1.093 19 I CA 2.169 63.504 61.300 0.058 0.000 1.355 19 I CB -0.324 37.708 38.000 0.054 0.000 1.046 19 I HN 0.307 nan 8.210 nan 0.000 0.413 20 G N 0.564 109.324 108.800 -0.067 0.000 2.545 20 G HA2 0.138 4.098 3.960 -0.001 0.000 0.212 20 G HA3 0.138 4.098 3.960 -0.001 0.000 0.212 20 G C 1.443 176.269 174.900 -0.124 0.000 1.144 20 G CA 0.273 45.313 45.100 -0.100 0.000 0.813 20 G HN 0.453 nan 8.290 nan 0.000 0.531 21 L N -0.566 120.543 121.223 -0.190 0.000 2.920 21 L HA 0.484 4.823 4.340 -0.001 0.000 0.257 21 L C 0.929 177.824 176.870 0.041 0.000 1.150 21 L CA 0.179 54.918 54.840 -0.168 0.000 0.959 21 L CB 0.967 42.651 42.059 -0.626 0.000 1.321 21 L HN 0.167 nan 8.230 nan 0.000 0.555 22 A N -0.097 122.750 122.820 0.045 0.000 3.370 22 A HA 0.416 4.736 4.320 -0.001 0.000 0.295 22 A C 0.576 178.113 177.584 -0.078 0.000 1.030 22 A CA -0.322 51.751 52.037 0.059 0.000 0.883 22 A CB 0.166 19.448 19.000 0.470 0.000 1.191 22 A HN 0.058 nan 8.150 nan 0.000 0.507 23 L N 0.578 121.720 121.223 -0.135 0.000 1.997 23 L HA -0.270 4.070 4.340 -0.001 0.000 0.216 23 L C 2.677 179.462 176.870 -0.142 0.000 1.074 23 L CA 2.791 57.566 54.840 -0.109 0.000 0.763 23 L CB -0.639 41.367 42.059 -0.088 0.000 0.890 23 L HN 0.752 nan 8.230 nan 0.000 0.434 24 E N 0.070 120.106 120.200 -0.273 0.000 2.033 24 E HA -0.273 4.077 4.350 -0.001 0.000 0.199 24 E C 2.153 178.657 176.600 -0.160 0.000 1.011 24 E CA 1.604 57.862 56.400 -0.237 0.000 0.815 24 E CB -1.331 28.159 29.700 -0.350 0.000 0.755 24 E HN 0.393 nan 8.360 nan 0.000 0.451 25 A N 1.459 124.155 122.820 -0.206 0.000 1.927 25 A HA -0.139 4.181 4.320 -0.001 0.000 0.220 25 A C 2.507 180.076 177.584 -0.025 0.000 1.185 25 A CA 2.857 54.779 52.037 -0.191 0.000 0.639 25 A CB -1.188 17.676 19.000 -0.227 0.000 0.820 25 A HN 0.444 nan 8.150 nan 0.000 0.451 26 A N -1.881 120.987 122.820 0.079 0.000 2.070 26 A HA 0.310 4.630 4.320 -0.001 0.000 0.220 26 A C 2.007 179.656 177.584 0.109 0.000 1.159 26 A CA 1.629 53.768 52.037 0.170 0.000 0.656 26 A CB -1.059 18.025 19.000 0.139 0.000 0.800 26 A HN 2.137 nan 8.150 nan 0.000 0.453 27 G N -1.064 107.763 108.800 0.045 0.000 2.165 27 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.226 27 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.226 27 G C -0.451 174.452 174.900 0.004 0.000 1.035 27 G CA 0.104 45.218 45.100 0.024 0.000 0.744 27 G HN 0.533 nan 8.290 nan 0.000 0.501 28 N N 0.506 119.201 118.700 -0.009 0.000 2.362 28 N HA 0.664 5.403 4.740 -0.001 0.000 0.299 28 N C -2.528 172.963 175.510 -0.033 0.000 1.170 28 N CA -1.589 51.451 53.050 -0.017 0.000 0.825 28 N CB 1.898 40.379 38.487 -0.011 0.000 1.299 28 N HN 0.106 nan 8.380 nan 0.000 0.502 29 P HA 0.073 nan 4.420 nan 0.000 0.271 29 P C -0.031 177.247 177.300 -0.037 0.000 1.216 29 P CA -0.059 63.023 63.100 -0.030 0.000 0.776 29 P CB 0.296 31.983 31.700 -0.021 0.000 0.881 30 T N 0.831 115.360 114.554 -0.043 0.000 2.897 30 T HA 0.534 4.884 4.350 -0.001 0.000 0.278 30 T C 0.499 175.186 174.700 -0.022 0.000 0.981 30 T CA -0.777 61.296 62.100 -0.044 0.000 0.973 30 T CB 1.170 69.998 68.868 -0.067 0.000 1.092 30 T HN 0.273 nan 8.240 nan 0.000 0.543 31 R N -0.076 120.417 120.500 -0.011 0.000 2.541 31 R HA 0.367 4.707 4.340 -0.001 0.000 0.254 31 R C 1.024 177.332 176.300 0.013 0.000 1.130 31 R CA -0.802 55.300 56.100 0.003 0.000 1.152 31 R CB 0.208 30.514 30.300 0.009 0.000 1.222 31 R HN 0.630 nan 8.270 nan 0.000 0.579 32 D N 0.829 121.241 120.400 0.020 0.000 2.104 32 D HA -0.134 4.506 4.640 -0.001 0.000 0.194 32 D C -0.076 176.250 176.300 0.043 0.000 0.994 32 D CA 1.710 55.727 54.000 0.027 0.000 0.830 32 D CB 0.239 41.055 40.800 0.027 0.000 0.959 32 D HN 0.330 nan 8.370 nan 0.000 0.452 33 Q N 0.362 120.196 119.800 0.057 0.000 2.331 33 Q HA 0.340 4.680 4.340 -0.001 0.000 0.267 33 Q C -0.731 175.335 176.000 0.109 0.000 1.006 33 Q CA -0.566 55.292 55.803 0.092 0.000 0.818 33 Q CB 2.284 31.085 28.738 0.105 0.000 1.276 33 Q HN -0.047 nan 8.270 nan 0.000 0.450 34 E N 2.236 122.520 120.200 0.141 0.000 2.288 34 E HA 0.435 4.785 4.350 -0.001 0.000 0.268 34 E C -0.854 175.914 176.600 0.279 0.000 0.885 34 E CA -0.807 55.690 56.400 0.161 0.000 0.767 34 E CB 2.325 32.083 29.700 0.097 0.000 1.220 34 E HN 0.515 nan 8.360 nan 0.000 0.427 35 I N 2.262 123.007 120.570 0.292 0.000 2.312 35 I HA 0.285 4.455 4.170 -0.001 0.000 0.291 35 I C 0.191 176.586 176.117 0.464 0.000 1.031 35 I CA -0.202 61.305 61.300 0.345 0.000 1.293 35 I CB 0.763 38.870 38.000 0.178 0.000 1.403 35 I HN 0.278 nan 8.210 nan 0.000 0.484 36 W N 5.725 127.115 121.300 0.150 0.000 3.624 36 W HA 0.185 4.844 4.660 -0.001 0.000 0.359 36 W C 0.215 176.772 176.519 0.063 0.000 1.122 36 W CA -0.527 56.877 57.345 0.099 0.000 1.009 36 W CB 1.242 30.768 29.460 0.110 0.000 1.586 36 W HN 0.545 nan 8.180 nan 0.000 0.610 37 N N 1.698 120.021 118.700 -0.628 0.000 2.434 37 N HA -0.003 4.736 4.740 -0.001 0.000 0.196 37 N C -0.168 175.300 175.510 -0.070 0.000 1.183 37 N CA 0.246 53.009 53.050 -0.478 0.000 0.849 37 N CB -0.195 37.882 38.487 -0.683 0.000 0.992 37 N HN 0.207 nan 8.380 nan 0.000 0.460 38 R N 0.434 120.965 120.500 0.053 0.000 2.332 38 R HA 0.297 4.637 4.340 -0.001 0.000 0.306 38 R C 0.139 176.464 176.300 0.041 0.000 1.117 38 R CA -0.429 55.747 56.100 0.126 0.000 1.108 38 R CB 0.353 30.739 30.300 0.142 0.000 1.126 38 R HN 0.013 nan 8.270 nan 0.000 0.548 39 L N 2.052 123.261 121.223 -0.023 0.000 2.179 39 L HA 0.197 4.536 4.340 -0.001 0.000 0.208 39 L C 0.791 177.525 176.870 -0.226 0.000 1.096 39 L CA 1.149 55.866 54.840 -0.204 0.000 0.779 39 L CB 0.021 41.890 42.059 -0.318 0.000 0.922 39 L HN 0.505 nan 8.230 nan 0.000 0.443 40 A N -0.620 122.206 122.820 0.009 0.000 2.331 40 A HA 0.511 4.831 4.320 -0.001 0.000 0.320 40 A C -0.201 177.486 177.584 0.172 0.000 1.138 40 A CA -0.628 51.500 52.037 0.151 0.000 0.790 40 A CB 0.594 19.696 19.000 0.169 0.000 1.206 40 A HN 0.026 nan 8.150 nan 0.000 0.470 41 K N 2.546 123.046 120.400 0.168 0.000 2.185 41 K HA 0.287 4.607 4.320 -0.001 0.000 0.271 41 K C -1.746 174.981 176.600 0.211 0.000 1.013 41 K CA -1.736 54.632 56.287 0.135 0.000 0.943 41 K CB 0.946 33.499 32.500 0.088 0.000 0.998 41 K HN 0.336 nan 8.250 nan 0.000 0.468 42 P HA -0.217 nan 4.420 nan 0.000 0.218 42 P C 0.232 177.498 177.300 -0.058 0.000 1.146 42 P CA 1.338 64.429 63.100 -0.015 0.000 0.813 42 P CB 0.094 31.762 31.700 -0.054 0.000 0.778 43 D N -1.428 118.996 120.400 0.040 0.000 2.325 43 D HA 0.098 4.737 4.640 -0.001 0.000 0.225 43 D C 0.377 176.744 176.300 0.111 0.000 1.096 43 D CA -0.213 53.810 54.000 0.038 0.000 0.844 43 D CB -0.258 40.556 40.800 0.023 0.000 0.925 43 D HN 0.016 nan 8.370 nan 0.000 0.513 44 A N 1.845 124.808 122.820 0.238 0.000 2.388 44 A HA 0.474 4.794 4.320 -0.001 0.000 0.257 44 A C -2.280 175.438 177.584 0.224 0.000 1.095 44 A CA -1.128 51.035 52.037 0.209 0.000 0.791 44 A CB 0.205 19.333 19.000 0.214 0.000 1.029 44 A HN 0.058 nan 8.150 nan 0.000 0.489 45 P HA 0.476 nan 4.420 nan 0.000 0.272 45 P C 0.540 177.793 177.300 -0.078 0.000 1.230 45 P CA 1.195 64.297 63.100 0.003 0.000 0.788 45 P CB 0.679 32.347 31.700 -0.052 0.000 0.949 46 G N 0.417 109.181 108.800 -0.061 0.000 2.566 46 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.599 46 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.599 46 G C -1.161 173.725 174.900 -0.024 0.000 1.292 46 G CA -0.716 44.312 45.100 -0.119 0.000 0.922 46 G HN 0.677 nan 8.290 nan 0.000 0.514 47 E N 0.648 120.805 120.200 -0.072 0.000 2.001 47 E HA 0.254 4.604 4.350 -0.001 0.000 0.279 47 E C 0.223 176.822 176.600 -0.001 0.000 1.045 47 E CA -0.510 55.891 56.400 0.001 0.000 0.833 47 E CB -0.160 29.511 29.700 -0.048 0.000 1.077 47 E HN 0.492 nan 8.360 nan 0.000 0.397 48 H N 5.074 124.144 119.070 0.000 0.000 2.964 48 H HA 0.121 4.676 4.556 -0.001 0.000 0.328 48 H C 0.480 175.843 175.328 0.059 0.000 1.030 48 H CA 0.486 56.559 56.048 0.041 0.000 1.445 48 H CB 0.459 30.253 29.762 0.054 0.000 1.449 48 H HN 0.495 nan 8.280 nan 0.000 0.581 49 I N 0.704 121.363 120.570 0.149 0.000 2.969 49 I HA 0.396 4.566 4.170 -0.001 0.000 0.307 49 I C -1.406 174.810 176.117 0.164 0.000 1.149 49 I CA -1.418 59.984 61.300 0.170 0.000 1.008 49 I CB 2.395 40.544 38.000 0.249 0.000 1.232 49 I HN 0.254 nan 8.210 nan 0.000 0.435 50 L N 4.854 126.162 121.223 0.141 0.000 2.313 50 L HA 0.665 5.004 4.340 -0.001 0.000 0.283 50 L C -1.530 175.392 176.870 0.088 0.000 1.013 50 L CA -0.207 54.666 54.840 0.055 0.000 0.816 50 L CB 1.429 43.514 42.059 0.043 0.000 1.236 50 L HN 0.645 nan 8.230 nan 0.000 0.419 51 L N 6.509 127.759 121.223 0.045 0.000 2.334 51 L HA 0.706 5.046 4.340 -0.001 0.000 0.276 51 L C -0.706 176.054 176.870 -0.184 0.000 1.014 51 L CA -0.829 54.066 54.840 0.090 0.000 0.815 51 L CB 1.794 44.006 42.059 0.255 0.000 1.268 51 L HN 0.636 nan 8.230 nan 0.000 0.428 52 L N 0.496 121.476 121.223 -0.404 0.000 2.671 52 L HA 1.040 5.380 4.340 -0.001 0.000 0.259 52 L C -0.820 175.439 176.870 -1.018 0.000 1.021 52 L CA -0.270 54.052 54.840 -0.863 0.000 0.871 52 L CB 1.449 43.244 42.059 -0.440 0.000 1.472 52 L HN 0.673 nan 8.230 nan 0.000 0.410 53 G N 0.635 108.646 108.800 -1.316 0.000 2.356 53 G HA2 0.465 4.425 3.960 -0.001 0.000 0.294 53 G HA3 0.465 4.425 3.960 -0.001 0.000 0.294 53 G C -2.154 172.447 174.900 -0.498 0.000 1.423 53 G CA -0.617 44.059 45.100 -0.707 0.000 0.806 53 G HN 0.809 nan 8.290 nan 0.000 0.527 54 Q N -1.274 118.480 119.800 -0.077 0.000 2.416 54 Q HA 0.717 5.056 4.340 -0.001 0.000 0.279 54 Q C -1.102 174.932 176.000 0.057 0.000 1.101 54 Q CA -1.096 54.690 55.803 -0.028 0.000 0.830 54 Q CB 3.202 31.868 28.738 -0.121 0.000 1.402 54 Q HN 0.402 nan 8.270 nan 0.000 0.445 55 V N 1.591 121.452 119.914 -0.089 0.000 2.444 55 V HA 0.406 4.526 4.120 -0.001 0.000 0.294 55 V C -1.386 174.547 176.094 -0.268 0.000 1.022 55 V CA -0.821 61.475 62.300 -0.008 0.000 0.850 55 V CB 0.598 32.483 31.823 0.104 0.000 0.992 55 V HN 0.605 nan 8.190 nan 0.000 0.426 56 Y N 2.580 122.928 120.300 0.081 0.000 2.387 56 Y HA 0.571 5.121 4.550 -0.001 0.000 0.336 56 Y C 0.480 176.415 175.900 0.059 0.000 1.067 56 Y CA -1.052 57.085 58.100 0.061 0.000 1.114 56 Y CB 1.332 39.805 38.460 0.023 0.000 1.208 56 Y HN 0.824 nan 8.280 nan 0.000 0.458 57 D N -0.037 120.470 120.400 0.178 0.000 2.478 57 D HA 0.195 4.835 4.640 -0.001 0.000 0.269 57 D C 1.380 177.732 176.300 0.087 0.000 1.232 57 D CA -0.516 53.552 54.000 0.114 0.000 1.059 57 D CB 0.425 41.284 40.800 0.098 0.000 1.104 57 D HN 0.652 nan 8.370 nan 0.000 0.566 58 G N -1.062 107.768 108.800 0.050 0.000 2.559 58 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 58 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 58 G C 0.936 175.819 174.900 -0.029 0.000 1.126 58 G CA 0.132 45.243 45.100 0.019 0.000 0.778 58 G HN 0.471 nan 8.290 nan 0.000 0.543 59 N N 0.171 118.824 118.700 -0.079 0.000 2.299 59 N HA 0.098 4.838 4.740 -0.001 0.000 0.187 59 N C 1.633 176.908 175.510 -0.391 0.000 1.099 59 N CA 0.859 53.769 53.050 -0.233 0.000 0.867 59 N CB 0.660 38.996 38.487 -0.251 0.000 0.974 59 N HN 0.367 nan 8.380 nan 0.000 0.477 60 G N 0.750 109.440 108.800 -0.182 0.000 2.141 60 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.231 60 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.231 60 G C -0.431 174.566 174.900 0.161 0.000 0.984 60 G CA -0.187 44.892 45.100 -0.035 0.000 0.660 60 G HN 0.525 nan 8.290 nan 0.000 0.525 61 H N -0.414 118.783 119.070 0.212 0.000 2.487 61 H HA 0.593 5.149 4.556 -0.001 0.000 0.333 61 H C 1.046 176.415 175.328 0.069 0.000 1.114 61 H CA -1.002 55.134 56.048 0.146 0.000 1.310 61 H CB 1.150 30.960 29.762 0.081 0.000 1.462 61 H HN 0.188 nan 8.280 nan 0.000 0.516 62 L N 2.592 123.868 121.223 0.088 0.000 2.483 62 L HA 0.026 4.366 4.340 -0.001 0.000 0.276 62 L C -0.185 176.675 176.870 -0.017 0.000 1.213 62 L CA -0.302 54.441 54.840 -0.162 0.000 0.843 62 L CB 0.461 42.432 42.059 -0.148 0.000 1.107 62 L HN 0.397 nan 8.230 nan 0.000 0.487 63 V N 4.415 124.306 119.914 -0.038 0.000 2.304 63 V HA 0.209 4.328 4.120 -0.001 0.000 0.269 63 V C 0.907 177.058 176.094 0.095 0.000 1.036 63 V CA -0.276 62.052 62.300 0.047 0.000 0.840 63 V CB 0.809 32.666 31.823 0.056 0.000 1.036 63 V HN 0.699 nan 8.190 nan 0.000 0.466 64 R N 1.886 122.467 120.500 0.134 0.000 2.317 64 R HA 0.079 4.419 4.340 -0.001 0.000 0.208 64 R C 0.293 176.827 176.300 0.389 0.000 0.914 64 R CA 0.384 56.622 56.100 0.229 0.000 1.060 64 R CB 0.209 30.643 30.300 0.224 0.000 1.015 64 R HN 0.824 nan 8.270 nan 0.000 0.498 65 D N -0.501 120.102 120.400 0.339 0.000 2.538 65 D HA -0.010 4.630 4.640 -0.001 0.000 0.231 65 D C -0.043 176.486 176.300 0.381 0.000 1.229 65 D CA -0.386 53.899 54.000 0.476 0.000 0.828 65 D CB 0.122 41.087 40.800 0.275 0.000 1.035 65 D HN -0.063 nan 8.370 nan 0.000 0.495 66 S N -0.102 115.785 115.700 0.312 0.000 2.585 66 S HA 0.464 4.934 4.470 -0.001 0.000 0.273 66 S C -0.318 174.484 174.600 0.336 0.000 1.339 66 S CA -0.802 57.550 58.200 0.254 0.000 1.028 66 S CB 0.765 64.066 63.200 0.168 0.000 0.906 66 S HN 0.247 nan 8.310 nan 0.000 0.528 67 F N 1.584 121.603 119.950 0.115 0.000 2.547 67 F HA 0.725 5.251 4.527 -0.001 0.000 0.316 67 F C -1.906 173.953 175.800 0.097 0.000 1.121 67 F CA -1.227 56.824 58.000 0.084 0.000 0.911 67 F CB 1.133 40.133 39.000 -0.000 0.000 1.179 67 F HN 0.533 nan 8.300 nan 0.000 0.443 68 L N 4.577 125.308 121.223 -0.821 0.000 2.371 68 L HA 0.598 4.938 4.340 -0.001 0.000 0.262 68 L C -1.050 175.275 176.870 -0.909 0.000 1.006 68 L CA -0.680 53.745 54.840 -0.692 0.000 0.818 68 L CB 2.348 44.004 42.059 -0.671 0.000 1.354 68 L HN 0.554 nan 8.230 nan 0.000 0.415 69 E N 0.900 120.817 120.200 -0.472 0.000 2.272 69 E HA 0.697 5.046 4.350 -0.001 0.000 0.269 69 E C -1.344 175.136 176.600 -0.199 0.000 0.877 69 E CA -0.815 55.377 56.400 -0.346 0.000 0.755 69 E CB 3.076 32.776 29.700 -0.001 0.000 1.192 69 E HN 0.424 nan 8.360 nan 0.000 0.422 70 V N -0.393 119.349 119.914 -0.287 0.000 2.960 70 V HA 0.693 4.813 4.120 -0.001 0.000 0.315 70 V C -1.123 175.077 176.094 0.176 0.000 1.087 70 V CA -0.768 61.486 62.300 -0.077 0.000 0.982 70 V CB 2.301 34.030 31.823 -0.157 0.000 1.039 70 V HN 0.839 nan 8.190 nan 0.000 0.437 71 W N 5.013 126.349 121.300 0.059 0.000 3.036 71 W HA 0.613 5.273 4.660 -0.000 0.000 0.337 71 W C -1.541 175.113 176.519 0.224 0.000 1.055 71 W CA -0.415 57.055 57.345 0.207 0.000 1.248 71 W CB 1.988 31.600 29.460 0.253 0.000 1.335 71 W HN 1.047 nan 8.180 nan 0.000 0.446 72 Q N 3.788 123.528 119.800 -0.100 0.000 2.462 72 Q HA 0.791 5.131 4.340 -0.001 0.000 0.285 72 Q C -1.375 174.288 176.000 -0.561 0.000 1.035 72 Q CA -0.932 54.733 55.803 -0.229 0.000 0.799 72 Q CB 2.130 30.795 28.738 -0.122 0.000 1.452 72 Q HN 0.354 nan 8.270 nan 0.000 0.404 73 A N 1.252 123.506 122.820 -0.942 0.000 2.287 73 A HA 0.461 4.781 4.320 -0.001 0.000 0.273 73 A C -0.313 176.927 177.584 -0.572 0.000 1.091 73 A CA 0.016 51.411 52.037 -1.069 0.000 0.817 73 A CB 0.110 18.449 19.000 -1.101 0.000 1.069 73 A HN 0.891 nan 8.150 nan 0.000 0.492 74 D N -0.040 119.983 120.400 -0.629 0.000 2.414 74 D HA 0.361 5.000 4.640 -0.001 0.000 0.259 74 D C 1.107 177.009 176.300 -0.663 0.000 1.269 74 D CA 0.207 53.584 54.000 -1.038 0.000 1.028 74 D CB 0.185 40.419 40.800 -0.943 0.000 1.093 74 D HN 0.462 nan 8.370 nan 0.000 0.545 75 A N -0.429 122.016 122.820 -0.625 0.000 2.070 75 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 75 A C 1.352 178.760 177.584 -0.293 0.000 1.159 75 A CA 0.992 52.790 52.037 -0.397 0.000 0.656 75 A CB -0.698 18.103 19.000 -0.333 0.000 0.800 75 A HN 0.538 nan 8.150 nan 0.000 0.453 76 N N -0.528 118.001 118.700 -0.285 0.000 2.270 76 N HA 0.194 4.934 4.740 -0.001 0.000 0.198 76 N C 0.899 176.285 175.510 -0.206 0.000 1.117 76 N CA 0.832 53.760 53.050 -0.204 0.000 0.845 76 N CB 0.344 38.734 38.487 -0.162 0.000 0.980 76 N HN 0.578 nan 8.380 nan 0.000 0.486 77 G N 1.114 109.748 108.800 -0.278 0.000 2.225 77 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.264 77 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.264 77 G C -0.337 174.384 174.900 -0.298 0.000 1.060 77 G CA -0.064 44.863 45.100 -0.288 0.000 0.833 77 G HN 0.413 nan 8.290 nan 0.000 0.498 78 E N -0.805 119.185 120.200 -0.350 0.000 2.210 78 E HA 0.576 4.926 4.350 -0.001 0.000 0.266 78 E C -0.700 175.691 176.600 -0.347 0.000 0.883 78 E CA -1.006 55.242 56.400 -0.253 0.000 0.761 78 E CB 1.022 30.629 29.700 -0.155 0.000 1.156 78 E HN 0.224 nan 8.360 nan 0.000 0.412 79 Y N 2.536 122.761 120.300 -0.124 0.000 2.404 79 Y HA 0.121 4.671 4.550 -0.000 0.000 0.344 79 Y C 0.086 175.955 175.900 -0.052 0.000 0.995 79 Y CA -0.347 57.634 58.100 -0.198 0.000 1.201 79 Y CB 0.950 39.304 38.460 -0.177 0.000 1.151 79 Y HN 0.248 nan 8.280 nan 0.000 0.517 80 Q N 4.095 123.952 119.800 0.094 0.000 2.465 80 Q HA 0.088 4.427 4.340 -0.001 0.000 0.237 80 Q C 0.187 176.364 176.000 0.294 0.000 1.051 80 Q CA -0.272 55.642 55.803 0.185 0.000 0.874 80 Q CB 1.033 29.895 28.738 0.207 0.000 1.207 80 Q HN 0.806 nan 8.270 nan 0.000 0.508 81 D N 0.863 121.478 120.400 0.358 0.000 2.213 81 D HA -0.057 4.582 4.640 -0.001 0.000 0.205 81 D C 0.403 176.891 176.300 0.313 0.000 0.961 81 D CA 0.178 54.453 54.000 0.458 0.000 0.853 81 D CB 0.091 41.129 40.800 0.396 0.000 0.967 81 D HN 0.323 nan 8.370 nan 0.000 0.496 82 A N 0.648 123.602 122.820 0.223 0.000 2.639 82 A HA 0.143 4.463 4.320 -0.001 0.000 0.295 82 A C -0.689 177.016 177.584 0.201 0.000 1.443 82 A CA -0.390 51.752 52.037 0.175 0.000 1.117 82 A CB -1.365 17.705 19.000 0.118 0.000 1.098 82 A HN 0.307 nan 8.150 nan 0.000 0.552 83 Y N 3.505 123.876 120.300 0.118 0.000 2.442 83 Y HA 0.337 4.887 4.550 -0.000 0.000 0.330 83 Y C 0.219 176.173 175.900 0.090 0.000 1.129 83 Y CA 0.612 58.786 58.100 0.123 0.000 1.365 83 Y CB 0.422 38.962 38.460 0.135 0.000 1.233 83 Y HN 0.713 nan 8.280 nan 0.000 0.529 84 N N 5.563 124.049 118.700 -0.357 0.000 2.452 84 N HA 0.123 4.863 4.740 -0.001 0.000 0.277 84 N C -0.323 174.977 175.510 -0.351 0.000 1.078 84 N CA -0.495 52.423 53.050 -0.219 0.000 0.947 84 N CB 1.223 39.671 38.487 -0.064 0.000 1.655 84 N HN 0.834 nan 8.380 nan 0.000 0.490 85 L N 1.769 122.867 121.223 -0.209 0.000 2.362 85 L HA -0.001 4.339 4.340 -0.001 0.000 0.219 85 L C 1.685 178.506 176.870 -0.082 0.000 1.134 85 L CA 0.957 55.714 54.840 -0.138 0.000 0.807 85 L CB 0.047 42.095 42.059 -0.018 0.000 0.927 85 L HN 0.628 nan 8.230 nan 0.000 0.447 86 E N -0.180 119.982 120.200 -0.063 0.000 2.152 86 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 86 E C 0.418 177.001 176.600 -0.030 0.000 0.983 86 E CA 0.025 56.407 56.400 -0.030 0.000 0.818 86 E CB 0.211 29.903 29.700 -0.014 0.000 0.758 86 E HN 0.458 nan 8.360 nan 0.000 0.467 87 N N 0.210 118.877 118.700 -0.055 0.000 2.441 87 N HA -0.044 4.695 4.740 -0.001 0.000 0.251 87 N C 0.426 175.933 175.510 -0.004 0.000 1.242 87 N CA 0.400 53.434 53.050 -0.026 0.000 0.898 87 N CB 0.952 39.413 38.487 -0.043 0.000 1.100 87 N HN 0.057 nan 8.380 nan 0.000 0.443 88 A N 1.126 123.975 122.820 0.048 0.000 2.016 88 A HA 0.027 4.347 4.320 -0.001 0.000 0.217 88 A C 0.324 178.000 177.584 0.154 0.000 1.162 88 A CA 0.902 52.992 52.037 0.089 0.000 0.662 88 A CB -0.120 18.939 19.000 0.097 0.000 0.812 88 A HN 0.587 nan 8.150 nan 0.000 0.450 89 F N -0.105 119.830 119.950 -0.025 0.000 2.574 89 F HA 0.499 5.025 4.527 -0.001 0.000 0.313 89 F C -1.583 174.200 175.800 -0.028 0.000 1.130 89 F CA -1.187 56.792 58.000 -0.034 0.000 0.936 89 F CB 1.460 40.423 39.000 -0.061 0.000 1.219 89 F HN -0.055 nan 8.300 nan 0.000 0.445 90 N N 3.350 121.570 118.700 -0.800 0.000 2.314 90 N HA 0.217 4.957 4.740 -0.001 0.000 0.294 90 N C -0.103 174.913 175.510 -0.824 0.000 1.029 90 N CA -0.400 52.373 53.050 -0.463 0.000 0.845 90 N CB 2.204 40.574 38.487 -0.195 0.000 1.321 90 N HN 0.572 nan 8.380 nan 0.000 0.481 91 S N 0.667 116.243 115.700 -0.207 0.000 2.453 91 S HA 0.034 4.504 4.470 -0.001 0.000 0.231 91 S C 0.303 174.998 174.600 0.159 0.000 1.005 91 S CA 0.570 58.695 58.200 -0.125 0.000 0.949 91 S CB -0.067 62.926 63.200 -0.345 0.000 0.774 91 S HN 0.535 nan 8.310 nan 0.000 0.510 92 F N 1.027 121.166 119.950 0.315 0.000 2.450 92 F HA 0.676 5.202 4.527 -0.001 0.000 0.332 92 F C 0.286 176.205 175.800 0.198 0.000 1.093 92 F CA -0.458 57.789 58.000 0.411 0.000 1.003 92 F CB 1.248 40.515 39.000 0.444 0.000 1.151 92 F HN 0.012 nan 8.300 nan 0.000 0.474 93 G N 4.652 112.897 108.800 -0.925 0.000 2.682 93 G HA2 0.679 4.639 3.960 -0.001 0.000 0.290 93 G HA3 0.679 4.639 3.960 -0.001 0.000 0.290 93 G C -1.908 172.467 174.900 -0.875 0.000 1.425 93 G CA -1.138 43.557 45.100 -0.675 0.000 0.807 93 G HN 0.695 nan 8.290 nan 0.000 0.482 94 R N -0.823 119.357 120.500 -0.532 0.000 2.725 94 R HA 0.805 5.144 4.340 -0.001 0.000 0.277 94 R C -1.105 174.746 176.300 -0.748 0.000 0.987 94 R CA -0.753 55.044 56.100 -0.504 0.000 0.901 94 R CB 2.529 32.792 30.300 -0.063 0.000 1.207 94 R HN 0.651 nan 8.270 nan 0.000 0.463 95 T N -0.285 113.813 114.554 -0.760 0.000 2.762 95 T HA 0.829 5.179 4.350 -0.001 0.000 0.301 95 T C -1.853 172.664 174.700 -0.304 0.000 1.299 95 T CA -0.351 61.265 62.100 -0.806 0.000 1.005 95 T CB 1.932 70.481 68.868 -0.533 0.000 1.377 95 T HN 0.741 nan 8.240 nan 0.000 0.504 96 A N 1.012 123.857 122.820 0.042 0.000 2.610 96 A HA 0.779 5.099 4.320 -0.001 0.000 0.291 96 A C -0.229 177.533 177.584 0.296 0.000 1.086 96 A CA -0.365 51.858 52.037 0.310 0.000 0.677 96 A CB 1.069 20.467 19.000 0.663 0.000 1.278 96 A HN 1.219 nan 8.150 nan 0.000 0.414 97 T N -0.332 114.396 114.554 0.291 0.000 2.882 97 T HA 0.574 4.923 4.350 -0.001 0.000 0.287 97 T C 0.478 175.209 174.700 0.050 0.000 0.992 97 T CA 0.284 62.522 62.100 0.230 0.000 1.076 97 T CB 0.687 69.707 68.868 0.254 0.000 0.961 97 T HN 1.537 nan 8.240 nan 0.000 0.490 98 T N 1.192 115.754 114.554 0.014 0.000 2.928 98 T HA 0.162 4.511 4.350 -0.001 0.000 0.305 98 T C 0.702 175.393 174.700 -0.014 0.000 1.035 98 T CA -0.636 61.398 62.100 -0.108 0.000 1.145 98 T CB -0.120 68.731 68.868 -0.029 0.000 0.963 98 T HN 0.425 nan 8.240 nan 0.000 0.545 99 F N 1.518 121.490 119.950 0.036 0.000 2.333 99 F HA -0.002 4.525 4.527 -0.001 0.000 0.300 99 F C 2.038 177.853 175.800 0.027 0.000 1.083 99 F CA 0.469 58.485 58.000 0.026 0.000 1.395 99 F CB -0.725 38.277 39.000 0.003 0.000 1.056 99 F HN 0.705 nan 8.300 nan 0.000 0.529 100 D N 0.298 120.795 120.400 0.161 0.000 2.296 100 D HA 0.028 4.668 4.640 -0.001 0.000 0.248 100 D C 2.257 178.600 176.300 0.073 0.000 1.162 100 D CA 0.837 54.898 54.000 0.102 0.000 0.956 100 D CB -0.995 39.849 40.800 0.074 0.000 1.011 100 D HN 0.122 nan 8.370 nan 0.000 0.404 101 A N 0.403 123.253 122.820 0.050 0.000 1.978 101 A HA 0.165 4.484 4.320 -0.001 0.000 0.220 101 A C 2.005 179.607 177.584 0.030 0.000 1.170 101 A CA 2.580 54.637 52.037 0.034 0.000 0.636 101 A CB -1.245 17.767 19.000 0.020 0.000 0.810 101 A HN 0.888 nan 8.150 nan 0.000 0.448 102 G N -0.967 107.860 108.800 0.045 0.000 2.182 102 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.248 102 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.248 102 G C -0.145 174.773 174.900 0.030 0.000 1.042 102 G CA 0.593 45.722 45.100 0.049 0.000 0.775 102 G HN 0.823 nan 8.290 nan 0.000 0.501 103 E N -0.219 119.994 120.200 0.023 0.000 2.256 103 E HA 0.677 5.026 4.350 -0.001 0.000 0.267 103 E C 0.520 177.140 176.600 0.033 0.000 0.892 103 E CA -1.403 54.972 56.400 -0.042 0.000 0.775 103 E CB 1.314 30.955 29.700 -0.098 0.000 1.207 103 E HN 0.424 nan 8.360 nan 0.000 0.420 104 W N 2.078 123.379 121.300 0.002 0.000 2.655 104 W HA 0.706 5.366 4.660 -0.000 0.000 0.358 104 W C -1.109 175.384 176.519 -0.043 0.000 1.100 104 W CA -0.945 56.387 57.345 -0.022 0.000 1.195 104 W CB 0.739 30.174 29.460 -0.040 0.000 1.403 104 W HN 0.561 nan 8.180 nan 0.000 0.589 105 T N -0.168 114.526 114.554 0.234 0.000 2.923 105 T HA 0.657 5.006 4.350 -0.001 0.000 0.311 105 T C -1.844 172.883 174.700 0.045 0.000 1.183 105 T CA -0.716 61.405 62.100 0.036 0.000 1.020 105 T CB 2.230 71.046 68.868 -0.086 0.000 1.165 105 T HN 0.492 nan 8.240 nan 0.000 0.482 106 L N 1.758 122.937 121.223 -0.073 0.000 2.422 106 L HA 0.587 4.927 4.340 -0.001 0.000 0.264 106 L C -1.283 175.359 176.870 -0.380 0.000 0.984 106 L CA -0.504 54.254 54.840 -0.135 0.000 0.819 106 L CB 2.077 44.193 42.059 0.095 0.000 1.330 106 L HN 0.848 nan 8.230 nan 0.000 0.410 107 H N 3.019 122.119 119.070 0.049 0.000 2.685 107 H HA 0.572 5.128 4.556 -0.001 0.000 0.307 107 H C -0.632 174.731 175.328 0.059 0.000 1.017 107 H CA -0.187 55.904 56.048 0.072 0.000 1.237 107 H CB 1.741 31.548 29.762 0.074 0.000 1.409 107 H HN 0.628 nan 8.280 nan 0.000 0.488 108 T N 1.470 116.104 114.554 0.133 0.000 2.626 108 T HA 0.482 4.832 4.350 -0.001 0.000 0.299 108 T C -0.968 173.747 174.700 0.025 0.000 1.181 108 T CA -0.449 61.715 62.100 0.107 0.000 1.053 108 T CB 1.181 70.109 68.868 0.100 0.000 1.566 108 T HN 0.323 nan 8.240 nan 0.000 0.486 109 V N 0.327 120.244 119.914 0.004 0.000 2.815 109 V HA 0.742 4.862 4.120 -0.001 0.000 0.314 109 V C -0.262 175.744 176.094 -0.147 0.000 1.064 109 V CA -1.079 61.116 62.300 -0.175 0.000 0.952 109 V CB 1.501 33.102 31.823 -0.371 0.000 1.020 109 V HN 0.943 nan 8.190 nan 0.000 0.439 110 K N 4.290 124.549 120.400 -0.235 0.000 2.412 110 K HA 0.353 4.672 4.320 -0.001 0.000 0.284 110 K C -2.301 174.108 176.600 -0.318 0.000 1.046 110 K CA -1.458 54.605 56.287 -0.373 0.000 0.999 110 K CB 0.648 32.839 32.500 -0.515 0.000 0.941 110 K HN 0.687 nan 8.250 nan 0.000 0.474 111 P HA 0.044 nan 4.420 nan 0.000 0.271 111 P C -0.138 177.004 177.300 -0.262 0.000 1.216 111 P CA -0.273 62.656 63.100 -0.285 0.000 0.776 111 P CB 0.995 32.532 31.700 -0.272 0.000 0.881 112 G N 1.598 110.223 108.800 -0.292 0.000 2.599 112 G HA2 0.348 4.307 3.960 -0.001 0.000 0.264 112 G HA3 0.348 4.307 3.960 -0.001 0.000 0.264 112 G C -0.467 174.321 174.900 -0.187 0.000 1.200 112 G CA -0.561 44.407 45.100 -0.220 0.000 0.896 112 G HN 0.366 nan 8.290 nan 0.000 0.536 113 V N 0.271 120.117 119.914 -0.113 0.000 2.583 113 V HA 0.376 4.495 4.120 -0.001 0.000 0.287 113 V C 0.649 176.713 176.094 -0.049 0.000 1.051 113 V CA -0.260 62.010 62.300 -0.049 0.000 1.010 113 V CB 0.937 32.754 31.823 -0.010 0.000 0.988 113 V HN 0.710 nan 8.190 nan 0.000 0.478 114 V N 2.720 122.638 119.914 0.007 0.000 2.864 114 V HA 0.719 4.838 4.120 -0.001 0.000 0.314 114 V C -0.346 175.791 176.094 0.072 0.000 1.073 114 V CA -1.090 61.235 62.300 0.041 0.000 0.956 114 V CB 2.177 34.054 31.823 0.090 0.000 1.023 114 V HN 0.714 nan 8.190 nan 0.000 0.435 115 N N 2.954 121.687 118.700 0.055 0.000 2.508 115 N HA 0.362 5.101 4.740 -0.001 0.000 0.285 115 N C -0.212 175.323 175.510 0.041 0.000 1.144 115 N CA -0.341 52.733 53.050 0.041 0.000 0.978 115 N CB 1.098 39.600 38.487 0.026 0.000 1.180 115 N HN 1.039 nan 8.380 nan 0.000 0.484 116 N N -0.432 118.280 118.700 0.019 0.000 2.364 116 N HA 0.186 4.926 4.740 -0.001 0.000 0.264 116 N C 0.731 176.242 175.510 0.000 0.000 1.263 116 N CA -0.334 52.715 53.050 -0.002 0.000 0.959 116 N CB -0.034 38.440 38.487 -0.021 0.000 1.204 116 N HN 0.434 nan 8.380 nan 0.000 0.550 117 A N -0.623 122.191 122.820 -0.010 0.000 2.024 117 A HA 0.024 4.344 4.320 -0.001 0.000 0.220 117 A C 1.977 179.560 177.584 -0.001 0.000 1.164 117 A CA 1.919 53.953 52.037 -0.005 0.000 0.643 117 A CB -1.350 17.643 19.000 -0.010 0.000 0.806 117 A HN 0.885 nan 8.150 nan 0.000 0.451 118 A N -1.962 120.856 122.820 -0.003 0.000 2.238 118 A HA 0.405 4.724 4.320 -0.001 0.000 0.208 118 A C 1.824 179.410 177.584 0.002 0.000 1.177 118 A CA 1.201 53.237 52.037 -0.001 0.000 0.804 118 A CB -0.883 18.115 19.000 -0.003 0.000 0.823 118 A HN 1.857 nan 8.150 nan 0.000 0.482 119 G N -1.672 107.130 108.800 0.004 0.000 2.176 119 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.253 119 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.253 119 G C 0.164 175.068 174.900 0.007 0.000 0.979 119 G CA 0.140 45.244 45.100 0.007 0.000 0.641 119 G HN 0.868 nan 8.290 nan 0.000 0.530 120 V N 1.369 121.287 119.914 0.006 0.000 2.498 120 V HA 0.461 4.581 4.120 -0.001 0.000 0.279 120 V C -1.628 174.473 176.094 0.013 0.000 1.048 120 V CA -1.628 60.675 62.300 0.006 0.000 0.967 120 V CB 1.486 33.310 31.823 0.001 0.000 0.988 120 V HN 0.099 nan 8.190 nan 0.000 0.473 121 P HA 0.323 nan 4.420 nan 0.000 0.275 121 P C -0.444 176.883 177.300 0.044 0.000 1.227 121 P CA -0.109 63.010 63.100 0.031 0.000 0.781 121 P CB 0.553 32.268 31.700 0.025 0.000 0.906 122 M N 1.834 121.478 119.600 0.073 0.000 2.528 122 M HA 0.560 5.039 4.480 -0.001 0.000 0.318 122 M C 0.459 176.864 176.300 0.176 0.000 1.195 122 M CA -0.896 54.464 55.300 0.099 0.000 1.000 122 M CB 1.539 34.176 32.600 0.062 0.000 1.615 122 M HN 0.274 nan 8.290 nan 0.000 0.469 123 A N 2.091 125.065 122.820 0.256 0.000 2.425 123 A HA 0.440 4.760 4.320 -0.001 0.000 0.242 123 A C -2.470 175.335 177.584 0.368 0.000 1.077 123 A CA -1.154 51.071 52.037 0.313 0.000 0.781 123 A CB -0.787 18.451 19.000 0.397 0.000 1.020 123 A HN 0.439 nan 8.150 nan 0.000 0.494 124 P HA 0.144 nan 4.420 nan 0.000 0.262 124 P C -0.626 176.740 177.300 0.110 0.000 1.182 124 P CA 1.009 64.198 63.100 0.148 0.000 0.761 124 P CB 0.275 32.056 31.700 0.134 0.000 0.795 125 H N 1.536 120.494 119.070 -0.187 0.000 3.042 125 H HA 0.510 5.065 4.556 -0.001 0.000 0.346 125 H C -1.459 173.693 175.328 -0.293 0.000 1.294 125 H CA -0.980 54.754 56.048 -0.523 0.000 1.141 125 H CB 0.561 29.717 29.762 -1.009 0.000 1.872 125 H HN 0.154 nan 8.280 nan 0.000 0.541 126 I N 2.046 122.410 120.570 -0.343 0.000 2.433 126 I HA 0.178 4.348 4.170 -0.001 0.000 0.292 126 I C -0.376 175.706 176.117 -0.060 0.000 1.001 126 I CA -0.848 60.338 61.300 -0.190 0.000 1.119 126 I CB 1.584 39.485 38.000 -0.166 0.000 1.289 126 I HN 0.370 nan 8.210 nan 0.000 0.438 127 N N 7.662 126.419 118.700 0.095 0.000 2.422 127 N HA 0.480 5.220 4.740 -0.001 0.000 0.264 127 N C -0.723 174.898 175.510 0.184 0.000 1.063 127 N CA -0.067 53.108 53.050 0.208 0.000 0.959 127 N CB 1.808 40.489 38.487 0.324 0.000 1.087 127 N HN 0.435 nan 8.380 nan 0.000 0.483 128 I N 0.847 121.529 120.570 0.188 0.000 2.474 128 I HA 0.240 4.409 4.170 -0.001 0.000 0.294 128 I C -0.119 176.125 176.117 0.213 0.000 1.005 128 I CA -0.577 60.801 61.300 0.130 0.000 1.113 128 I CB 1.781 39.825 38.000 0.074 0.000 1.289 128 I HN 0.215 nan 8.210 nan 0.000 0.436 129 S N 6.078 121.849 115.700 0.118 0.000 2.605 129 S HA 0.530 5.000 4.470 -0.001 0.000 0.308 129 S C -0.845 173.688 174.600 -0.110 0.000 1.113 129 S CA -0.441 57.773 58.200 0.024 0.000 1.049 129 S CB 1.618 64.887 63.200 0.115 0.000 1.001 129 S HN 0.389 nan 8.310 nan 0.000 0.480 130 L N 4.463 125.530 121.223 -0.259 0.000 2.307 130 L HA 0.787 5.126 4.340 -0.001 0.000 0.284 130 L C -1.782 174.894 176.870 -0.324 0.000 1.023 130 L CA -0.150 54.583 54.840 -0.177 0.000 0.810 130 L CB 0.259 42.252 42.059 -0.110 0.000 1.231 130 L HN 0.489 nan 8.230 nan 0.000 0.423 131 F N 4.130 124.102 119.950 0.036 0.000 2.563 131 F HA 0.947 5.474 4.527 -0.001 0.000 0.316 131 F C 0.227 176.076 175.800 0.082 0.000 1.076 131 F CA -0.238 57.815 58.000 0.088 0.000 0.921 131 F CB 1.934 41.043 39.000 0.182 0.000 1.209 131 F HN 0.746 nan 8.300 nan 0.000 0.462 132 A N 1.534 124.490 122.820 0.226 0.000 2.522 132 A HA 0.573 4.893 4.320 -0.001 0.000 0.294 132 A C -1.092 176.525 177.584 0.055 0.000 1.001 132 A CA -1.227 50.885 52.037 0.125 0.000 0.642 132 A CB 1.085 20.151 19.000 0.110 0.000 1.326 132 A HN 0.929 nan 8.150 nan 0.000 0.435 133 R N 0.479 120.988 120.500 0.015 0.000 2.623 133 R HA 0.441 4.781 4.340 -0.001 0.000 0.271 133 R C 0.955 177.250 176.300 -0.009 0.000 1.043 133 R CA 1.133 57.219 56.100 -0.024 0.000 1.083 133 R CB 0.245 30.503 30.300 -0.071 0.000 0.974 133 R HN 2.584 nan 8.270 nan 0.000 0.436 134 G N 2.912 111.702 108.800 -0.016 0.000 2.217 134 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.246 134 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.246 134 G C 0.121 175.007 174.900 -0.024 0.000 0.990 134 G CA 0.194 45.285 45.100 -0.016 0.000 0.627 134 G HN 0.595 nan 8.290 nan 0.000 0.522 135 I N 1.953 122.509 120.570 -0.022 0.000 2.337 135 I HA 0.270 4.439 4.170 -0.001 0.000 0.285 135 I C 1.010 177.107 176.117 -0.032 0.000 1.041 135 I CA -0.948 60.322 61.300 -0.050 0.000 1.199 135 I CB 1.145 39.099 38.000 -0.077 0.000 1.370 135 I HN -0.069 nan 8.210 nan 0.000 0.470 136 N N 5.112 123.783 118.700 -0.048 0.000 2.188 136 N HA 0.027 4.766 4.740 -0.001 0.000 0.184 136 N C 0.265 175.761 175.510 -0.023 0.000 1.018 136 N CA 1.290 54.322 53.050 -0.030 0.000 0.858 136 N CB 0.523 38.987 38.487 -0.038 0.000 0.989 136 N HN 0.547 nan 8.380 nan 0.000 0.426 137 I N 1.382 121.903 120.570 -0.081 0.000 2.548 137 I HA 0.056 4.226 4.170 -0.001 0.000 0.287 137 I C -0.509 175.431 176.117 -0.294 0.000 1.103 137 I CA -0.891 60.336 61.300 -0.121 0.000 1.049 137 I CB 1.140 39.043 38.000 -0.162 0.000 1.232 137 I HN 0.148 nan 8.210 nan 0.000 0.429 138 H N 6.836 125.656 119.070 -0.417 0.000 3.152 138 H HA 0.050 4.605 4.556 -0.001 0.000 0.319 138 H C -1.268 173.635 175.328 -0.709 0.000 0.994 138 H CA 0.037 55.619 56.048 -0.777 0.000 1.370 138 H CB 0.226 29.044 29.762 -1.574 0.000 1.322 138 H HN 0.503 nan 8.280 nan 0.000 0.590 139 L N 4.270 125.107 121.223 -0.643 0.000 2.292 139 L HA 0.212 4.551 4.340 -0.001 0.000 0.284 139 L C 0.622 177.267 176.870 -0.374 0.000 1.065 139 L CA -0.492 53.970 54.840 -0.629 0.000 0.806 139 L CB 0.717 42.181 42.059 -0.991 0.000 1.175 139 L HN 0.590 nan 8.230 nan 0.000 0.431 140 H N 1.593 120.660 119.070 -0.005 0.000 2.458 140 H HA 0.465 5.020 4.556 -0.001 0.000 0.330 140 H C -0.370 175.256 175.328 0.496 0.000 1.111 140 H CA -0.218 55.985 56.048 0.258 0.000 1.245 140 H CB 2.270 32.241 29.762 0.347 0.000 1.456 140 H HN 0.513 nan 8.280 nan 0.000 0.488 141 T N 2.006 116.940 114.554 0.634 0.000 2.754 141 T HA 0.511 4.861 4.350 -0.001 0.000 0.296 141 T C -0.905 174.097 174.700 0.504 0.000 1.205 141 T CA -0.766 61.681 62.100 0.578 0.000 1.009 141 T CB 1.961 71.099 68.868 0.450 0.000 1.368 141 T HN 0.606 nan 8.240 nan 0.000 0.509 142 R N 0.950 121.712 120.500 0.437 0.000 2.673 142 R HA 0.619 4.959 4.340 -0.001 0.000 0.281 142 R C -1.432 174.776 176.300 -0.153 0.000 0.991 142 R CA -0.804 55.384 56.100 0.147 0.000 0.896 142 R CB 2.133 32.503 30.300 0.118 0.000 1.201 142 R HN 0.506 nan 8.270 nan 0.000 0.457 143 L N 3.181 124.104 121.223 -0.500 0.000 2.305 143 L HA 0.528 4.867 4.340 -0.001 0.000 0.284 143 L C -1.525 174.817 176.870 -0.880 0.000 1.013 143 L CA -0.591 53.681 54.840 -0.947 0.000 0.819 143 L CB 0.710 42.099 42.059 -1.117 0.000 1.227 143 L HN 0.587 nan 8.230 nan 0.000 0.417 144 Y N 3.563 123.478 120.300 -0.641 0.000 2.567 144 Y HA 0.548 5.098 4.550 -0.001 0.000 0.333 144 Y C -0.634 174.844 175.900 -0.704 0.000 1.106 144 Y CA -0.359 57.419 58.100 -0.537 0.000 1.157 144 Y CB 1.788 40.147 38.460 -0.168 0.000 1.277 144 Y HN 0.369 nan 8.280 nan 0.000 0.490 145 F N 1.070 121.040 119.950 0.033 0.000 2.444 145 F HA 0.208 4.735 4.527 -0.000 0.000 0.342 145 F C 0.992 176.851 175.800 0.098 0.000 1.121 145 F CA -1.376 56.584 58.000 -0.066 0.000 0.997 145 F CB 1.048 39.874 39.000 -0.289 0.000 1.130 145 F HN 0.563 nan 8.300 nan 0.000 0.454 146 D N 0.492 121.088 120.400 0.328 0.000 2.263 146 D HA -0.215 4.425 4.640 -0.001 0.000 0.208 146 D C 0.966 177.399 176.300 0.221 0.000 0.971 146 D CA 1.264 55.410 54.000 0.243 0.000 0.867 146 D CB -0.455 40.474 40.800 0.215 0.000 0.929 146 D HN 0.591 nan 8.370 nan 0.000 0.492 147 D N -0.113 120.458 120.400 0.286 0.000 2.328 147 D HA -0.071 4.569 4.640 -0.001 0.000 0.226 147 D C 0.398 176.792 176.300 0.155 0.000 1.066 147 D CA 0.086 54.210 54.000 0.206 0.000 0.861 147 D CB -0.169 40.766 40.800 0.225 0.000 0.912 147 D HN 0.125 nan 8.370 nan 0.000 0.521 148 E N 0.078 120.382 120.200 0.173 0.000 2.869 148 E HA 0.311 4.661 4.350 -0.001 0.000 0.207 148 E C 1.276 177.941 176.600 0.109 0.000 0.986 148 E CA -0.195 56.288 56.400 0.137 0.000 1.131 148 E CB 0.930 30.744 29.700 0.190 0.000 1.098 148 E HN 0.267 nan 8.360 nan 0.000 0.459 149 A N 1.005 123.878 122.820 0.089 0.000 1.915 149 A HA -0.343 3.977 4.320 -0.001 0.000 0.220 149 A C 2.122 179.729 177.584 0.038 0.000 1.198 149 A CA 1.859 53.930 52.037 0.057 0.000 0.647 149 A CB -0.336 18.693 19.000 0.049 0.000 0.825 149 A HN 0.288 nan 8.150 nan 0.000 0.456 150 Q N -1.044 118.780 119.800 0.039 0.000 2.002 150 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 150 Q C 2.527 178.544 176.000 0.028 0.000 0.988 150 Q CA 1.674 57.493 55.803 0.027 0.000 0.843 150 Q CB -0.438 28.314 28.738 0.024 0.000 0.908 150 Q HN 0.710 nan 8.270 nan 0.000 0.420 151 A N 1.441 124.288 122.820 0.044 0.000 1.908 151 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 151 A C 1.755 179.366 177.584 0.044 0.000 1.181 151 A CA 1.778 53.847 52.037 0.054 0.000 0.627 151 A CB -0.619 18.431 19.000 0.083 0.000 0.818 151 A HN 0.323 nan 8.150 nan 0.000 0.445 152 N N 0.677 119.399 118.700 0.037 0.000 2.120 152 N HA -0.115 4.625 4.740 -0.001 0.000 0.188 152 N C 1.804 177.271 175.510 -0.073 0.000 1.024 152 N CA 1.630 54.655 53.050 -0.042 0.000 0.852 152 N CB -0.692 37.768 38.487 -0.045 0.000 1.003 152 N HN 0.479 nan 8.380 nan 0.000 0.424 153 A N 0.938 123.739 122.820 -0.032 0.000 1.978 153 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 153 A C 1.764 179.330 177.584 -0.030 0.000 1.170 153 A CA 1.405 53.424 52.037 -0.031 0.000 0.636 153 A CB -0.193 18.800 19.000 -0.012 0.000 0.810 153 A HN 0.281 nan 8.150 nan 0.000 0.448 154 K N -1.453 118.936 120.400 -0.019 0.000 2.373 154 K HA 0.155 4.475 4.320 -0.001 0.000 0.202 154 K C -0.042 176.549 176.600 -0.016 0.000 1.025 154 K CA -0.324 55.955 56.287 -0.014 0.000 1.115 154 K CB 0.058 32.557 32.500 -0.001 0.000 0.858 154 K HN 0.407 nan 8.250 nan 0.000 0.525 155 C N 3.637 122.918 119.300 -0.033 0.000 2.648 155 C HA 0.115 4.575 4.460 -0.001 0.000 0.415 155 C C -0.829 174.136 174.990 -0.042 0.000 1.366 155 C CA -1.824 57.178 59.018 -0.027 0.000 1.756 155 C CB 0.463 28.173 27.740 -0.051 0.000 2.549 155 C HN 0.344 nan 8.230 nan 0.000 0.597 156 P HA -0.084 nan 4.420 nan 0.000 0.221 156 P C 1.466 178.739 177.300 -0.045 0.000 1.150 156 P CA 1.353 64.435 63.100 -0.031 0.000 0.800 156 P CB 0.066 31.750 31.700 -0.026 0.000 0.787 157 V N 0.009 119.884 119.914 -0.065 0.000 2.302 157 V HA -0.151 3.968 4.120 -0.001 0.000 0.243 157 V C 2.605 178.676 176.094 -0.039 0.000 1.036 157 V CA 1.166 63.412 62.300 -0.091 0.000 1.020 157 V CB -1.268 30.439 31.823 -0.192 0.000 0.657 157 V HN -0.003 nan 8.190 nan 0.000 0.453 158 L N 0.872 122.040 121.223 -0.091 0.000 2.127 158 L HA -0.120 4.220 4.340 -0.001 0.000 0.211 158 L C 2.135 178.971 176.870 -0.056 0.000 1.089 158 L CA 1.740 56.502 54.840 -0.130 0.000 0.757 158 L CB -1.196 40.629 42.059 -0.391 0.000 0.899 158 L HN 0.344 nan 8.230 nan 0.000 0.434 159 N N -0.787 117.883 118.700 -0.049 0.000 2.453 159 N HA -0.095 4.645 4.740 -0.001 0.000 0.183 159 N C 1.798 177.308 175.510 -0.000 0.000 1.041 159 N CA 0.748 53.782 53.050 -0.026 0.000 0.900 159 N CB -0.037 38.434 38.487 -0.027 0.000 0.961 159 N HN 0.386 nan 8.380 nan 0.000 0.443 160 L N 0.584 121.819 121.223 0.019 0.000 2.291 160 L HA 0.082 4.422 4.340 -0.001 0.000 0.214 160 L C 0.530 177.438 176.870 0.064 0.000 1.120 160 L CA 0.297 55.163 54.840 0.045 0.000 0.799 160 L CB -0.052 42.040 42.059 0.056 0.000 0.925 160 L HN 0.005 nan 8.230 nan 0.000 0.446 161 I N 0.156 120.767 120.570 0.068 0.000 2.452 161 I HA -0.048 4.122 4.170 -0.001 0.000 0.287 161 I C 1.382 177.510 176.117 0.018 0.000 1.079 161 I CA 0.006 61.337 61.300 0.051 0.000 1.387 161 I CB 0.857 38.884 38.000 0.045 0.000 1.404 161 I HN 0.154 nan 8.210 nan 0.000 0.522 162 E N 4.252 124.461 120.200 0.014 0.000 2.012 162 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 162 E C 0.288 176.886 176.600 -0.004 0.000 1.007 162 E CA 1.124 57.527 56.400 0.005 0.000 0.816 162 E CB 0.064 29.767 29.700 0.005 0.000 0.762 162 E HN 0.564 nan 8.360 nan 0.000 0.451 163 Q N 0.546 120.341 119.800 -0.009 0.000 2.314 163 Q HA 0.090 4.430 4.340 -0.001 0.000 0.257 163 Q C -1.871 174.118 176.000 -0.020 0.000 0.975 163 Q CA -1.697 54.097 55.803 -0.015 0.000 0.933 163 Q CB 0.995 29.722 28.738 -0.019 0.000 1.195 163 Q HN 0.038 nan 8.270 nan 0.000 0.426 164 P HA -0.215 nan 4.420 nan 0.000 0.216 164 P C 0.716 178.001 177.300 -0.025 0.000 1.150 164 P CA 1.406 64.492 63.100 -0.023 0.000 0.843 164 P CB 0.461 32.150 31.700 -0.019 0.000 0.787 165 Q N -0.580 119.206 119.800 -0.024 0.000 2.181 165 Q HA -0.140 4.199 4.340 -0.001 0.000 0.205 165 Q C 2.062 178.042 176.000 -0.034 0.000 0.980 165 Q CA 1.430 57.218 55.803 -0.026 0.000 0.862 165 Q CB -0.762 27.961 28.738 -0.025 0.000 0.905 165 Q HN 0.343 nan 8.270 nan 0.000 0.429 166 R N -0.045 120.432 120.500 -0.039 0.000 2.200 166 R HA 0.118 4.457 4.340 -0.001 0.000 0.208 166 R C 2.083 178.353 176.300 -0.050 0.000 1.033 166 R CA 0.425 56.492 56.100 -0.054 0.000 1.000 166 R CB -0.017 30.245 30.300 -0.065 0.000 0.906 166 R HN 0.192 nan 8.270 nan 0.000 0.462 167 R N 1.143 121.620 120.500 -0.038 0.000 2.096 167 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 167 R C 1.937 178.223 176.300 -0.024 0.000 1.127 167 R CA 1.371 57.447 56.100 -0.039 0.000 0.968 167 R CB -0.097 30.168 30.300 -0.059 0.000 0.861 167 R HN 0.306 nan 8.270 nan 0.000 0.440 168 E N -0.276 119.914 120.200 -0.017 0.000 2.114 168 E HA -0.243 4.106 4.350 -0.001 0.000 0.199 168 E C 1.981 178.602 176.600 0.034 0.000 1.008 168 E CA 1.910 58.314 56.400 0.006 0.000 0.810 168 E CB -0.236 29.463 29.700 -0.002 0.000 0.739 168 E HN 0.500 nan 8.360 nan 0.000 0.456 169 T N -0.401 114.157 114.554 0.007 0.000 2.869 169 T HA -0.141 4.209 4.350 -0.001 0.000 0.270 169 T C 1.715 176.505 174.700 0.150 0.000 1.082 169 T CA 0.865 62.968 62.100 0.005 0.000 1.123 169 T CB -0.240 68.575 68.868 -0.089 0.000 0.856 169 T HN 0.111 nan 8.240 nan 0.000 0.499 170 L N -0.169 121.179 121.223 0.207 0.000 2.591 170 L HA 0.409 4.749 4.340 -0.001 0.000 0.228 170 L C 0.333 177.414 176.870 0.351 0.000 1.133 170 L CA -0.019 55.047 54.840 0.377 0.000 0.880 170 L CB -0.216 42.022 42.059 0.299 0.000 1.033 170 L HN 0.294 nan 8.230 nan 0.000 0.450 171 I N 0.770 121.505 120.570 0.275 0.000 2.304 171 I HA 0.261 4.430 4.170 -0.001 0.000 0.291 171 I C 0.684 176.963 176.117 0.270 0.000 1.018 171 I CA -0.189 61.232 61.300 0.201 0.000 1.260 171 I CB 1.317 39.393 38.000 0.127 0.000 1.390 171 I HN -0.071 nan 8.210 nan 0.000 0.475 172 A N 5.192 128.126 122.820 0.191 0.000 2.440 172 A HA 0.620 4.940 4.320 -0.001 0.000 0.251 172 A C 0.401 178.188 177.584 0.338 0.000 1.089 172 A CA -0.492 51.717 52.037 0.286 0.000 0.779 172 A CB 0.148 19.211 19.000 0.105 0.000 1.022 172 A HN 0.716 nan 8.150 nan 0.000 0.492 173 K N 2.959 123.550 120.400 0.318 0.000 2.264 173 K HA 0.414 4.734 4.320 -0.001 0.000 0.277 173 K C 0.216 176.959 176.600 0.238 0.000 1.067 173 K CA -0.523 55.913 56.287 0.248 0.000 0.900 173 K CB 0.323 32.910 32.500 0.145 0.000 1.124 173 K HN 0.909 nan 8.250 nan 0.000 0.469 174 R N 1.249 121.870 120.500 0.202 0.000 2.623 174 R HA 0.379 4.719 4.340 -0.001 0.000 0.271 174 R C 0.185 176.415 176.300 -0.117 0.000 1.043 174 R CA 0.780 56.788 56.100 -0.153 0.000 1.083 174 R CB -0.140 30.025 30.300 -0.225 0.000 0.974 174 R HN 1.021 nan 8.270 nan 0.000 0.436 175 C N 0.321 119.500 119.300 -0.201 0.000 3.276 175 C HA 0.665 5.125 4.460 -0.001 0.000 0.370 175 C C -1.053 173.858 174.990 -0.133 0.000 1.624 175 C CA -0.995 57.955 59.018 -0.112 0.000 1.179 175 C CB 1.387 29.094 27.740 -0.054 0.000 1.909 175 C HN 0.899 nan 8.230 nan 0.000 0.434 176 E N -0.399 119.754 120.200 -0.078 0.000 2.314 176 E HA 0.737 5.086 4.350 -0.001 0.000 0.272 176 E C -1.898 174.681 176.600 -0.035 0.000 0.884 176 E CA -0.483 55.880 56.400 -0.061 0.000 0.753 176 E CB 2.350 32.020 29.700 -0.050 0.000 1.213 176 E HN 0.652 nan 8.360 nan 0.000 0.432 177 V N 4.608 124.508 119.914 -0.022 0.000 2.482 177 V HA 0.203 4.322 4.120 -0.001 0.000 0.295 177 V C -0.802 175.296 176.094 0.006 0.000 1.026 177 V CA -0.601 61.696 62.300 -0.005 0.000 0.856 177 V CB 1.699 33.522 31.823 0.000 0.000 1.001 177 V HN 0.960 nan 8.190 nan 0.000 0.424 178 D N 4.281 124.684 120.400 0.004 0.000 2.708 178 D HA -0.200 4.439 4.640 -0.001 0.000 0.236 178 D C 1.263 177.565 176.300 0.003 0.000 1.146 178 D CA 1.284 55.288 54.000 0.007 0.000 0.662 178 D CB -0.756 40.054 40.800 0.016 0.000 1.059 178 D HN 1.426 nan 8.370 nan 0.000 0.428 179 G N 0.332 109.129 108.800 -0.005 0.000 2.168 179 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.257 179 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.257 179 G C 0.249 175.144 174.900 -0.008 0.000 0.997 179 G CA 1.058 46.153 45.100 -0.009 0.000 0.708 179 G HN 0.588 nan 8.290 nan 0.000 0.520 180 K N 0.464 120.862 120.400 -0.003 0.000 2.207 180 K HA 0.525 4.845 4.320 -0.001 0.000 0.255 180 K C 0.110 176.699 176.600 -0.018 0.000 0.941 180 K CA -0.473 55.818 56.287 0.007 0.000 0.825 180 K CB 0.831 33.354 32.500 0.038 0.000 1.119 180 K HN 0.014 nan 8.250 nan 0.000 0.430 181 T N 2.277 116.815 114.554 -0.026 0.000 2.784 181 T HA 0.290 4.640 4.350 -0.001 0.000 0.291 181 T C -0.424 174.224 174.700 -0.088 0.000 0.942 181 T CA -0.197 61.845 62.100 -0.096 0.000 1.161 181 T CB 0.687 69.501 68.868 -0.091 0.000 0.885 181 T HN 0.592 nan 8.240 nan 0.000 0.534 182 A N 3.706 126.422 122.820 -0.174 0.000 2.413 182 A HA 0.798 5.117 4.320 -0.001 0.000 0.307 182 A C -1.632 175.839 177.584 -0.188 0.000 1.087 182 A CA -0.873 51.114 52.037 -0.083 0.000 0.750 182 A CB 1.239 20.217 19.000 -0.037 0.000 1.296 182 A HN 0.748 nan 8.150 nan 0.000 0.423 183 Y N 0.098 120.449 120.300 0.085 0.000 2.361 183 Y HA 0.623 5.172 4.550 -0.001 0.000 0.337 183 Y C 0.262 176.210 175.900 0.081 0.000 0.965 183 Y CA -0.558 57.622 58.100 0.133 0.000 1.091 183 Y CB 1.896 40.511 38.460 0.258 0.000 1.182 183 Y HN 0.775 nan 8.280 nan 0.000 0.450 184 R N 3.402 124.035 120.500 0.223 0.000 2.255 184 R HA 0.530 4.869 4.340 -0.001 0.000 0.326 184 R C -1.967 174.475 176.300 0.236 0.000 0.986 184 R CA -0.481 55.687 56.100 0.115 0.000 0.847 184 R CB 0.502 30.829 30.300 0.046 0.000 1.111 184 R HN 0.666 nan 8.270 nan 0.000 0.452 185 F N 4.922 124.894 119.950 0.036 0.000 2.646 185 F HA 0.347 4.873 4.527 -0.001 0.000 0.364 185 F C -1.187 174.728 175.800 0.192 0.000 1.137 185 F CA -0.952 57.127 58.000 0.132 0.000 1.085 185 F CB 0.926 40.044 39.000 0.196 0.000 1.331 185 F HN 0.518 nan 8.300 nan 0.000 0.472 186 D N 5.969 126.228 120.400 -0.236 0.000 2.264 186 D HA 0.414 5.054 4.640 -0.001 0.000 0.249 186 D C -0.070 176.024 176.300 -0.343 0.000 1.070 186 D CA 0.223 54.153 54.000 -0.117 0.000 0.912 186 D CB 2.173 43.004 40.800 0.053 0.000 1.193 186 D HN 0.415 nan 8.370 nan 0.000 0.427 187 I N 1.850 122.391 120.570 -0.049 0.000 2.378 187 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 187 I C 0.208 176.407 176.117 0.136 0.000 0.992 187 I CA -0.715 60.563 61.300 -0.036 0.000 1.154 187 I CB 1.320 39.395 38.000 0.125 0.000 1.315 187 I HN -0.036 nan 8.210 nan 0.000 0.448 188 R N 6.539 127.075 120.500 0.060 0.000 2.275 188 R HA 0.457 4.797 4.340 -0.001 0.000 0.326 188 R C 0.656 177.057 176.300 0.168 0.000 0.973 188 R CA -0.531 55.639 56.100 0.116 0.000 0.854 188 R CB 1.630 31.934 30.300 0.006 0.000 1.156 188 R HN 0.679 nan 8.270 nan 0.000 0.487 189 I N 0.763 121.481 120.570 0.247 0.000 2.286 189 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 189 I C 1.012 177.280 176.117 0.251 0.000 1.115 189 I CA 1.496 62.987 61.300 0.319 0.000 1.392 189 I CB 0.075 38.163 38.000 0.146 0.000 1.065 189 I HN 0.525 nan 8.210 nan 0.000 0.418 190 Q N -0.342 119.539 119.800 0.136 0.000 2.377 190 Q HA 0.465 4.805 4.340 -0.001 0.000 0.279 190 Q C -0.340 175.681 176.000 0.035 0.000 1.049 190 Q CA 0.148 55.999 55.803 0.079 0.000 0.825 190 Q CB 2.364 31.136 28.738 0.057 0.000 1.401 190 Q HN 0.328 nan 8.270 nan 0.000 0.404 191 G N 2.228 111.037 108.800 0.014 0.000 2.508 191 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 191 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 191 G C -0.687 174.197 174.900 -0.028 0.000 1.287 191 G CA -0.091 45.003 45.100 -0.010 0.000 0.916 191 G HN 0.730 nan 8.290 nan 0.000 0.574 192 E N 1.652 121.828 120.200 -0.040 0.000 2.585 192 E HA 0.351 4.701 4.350 -0.001 0.000 0.252 192 E C 1.360 177.920 176.600 -0.067 0.000 0.981 192 E CA 1.259 57.627 56.400 -0.053 0.000 0.943 192 E CB -0.547 29.117 29.700 -0.060 0.000 0.923 192 E HN 2.387 nan 8.360 nan 0.000 0.486 193 G N 4.095 112.855 108.800 -0.067 0.000 2.221 193 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.265 193 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.265 193 G C 0.089 174.933 174.900 -0.094 0.000 1.041 193 G CA 0.559 45.609 45.100 -0.082 0.000 0.807 193 G HN 0.694 nan 8.290 nan 0.000 0.502 194 E N 0.738 120.890 120.200 -0.080 0.000 2.465 194 E HA 0.284 4.633 4.350 -0.001 0.000 0.260 194 E C 0.728 177.209 176.600 -0.200 0.000 0.980 194 E CA 0.314 56.661 56.400 -0.088 0.000 0.927 194 E CB 0.281 29.958 29.700 -0.039 0.000 0.934 194 E HN 0.251 nan 8.360 nan 0.000 0.459 195 T N 3.089 117.446 114.554 -0.328 0.000 2.919 195 T HA 0.097 4.446 4.350 -0.001 0.000 0.302 195 T C -0.092 174.085 174.700 -0.871 0.000 1.031 195 T CA -0.707 61.061 62.100 -0.554 0.000 1.127 195 T CB 0.987 69.469 68.868 -0.644 0.000 0.952 195 T HN 0.267 nan 8.240 nan 0.000 0.540 196 V N 3.897 123.438 119.914 -0.623 0.000 2.572 196 V HA 0.233 4.352 4.120 -0.001 0.000 0.291 196 V C -0.336 175.234 176.094 -0.874 0.000 1.039 196 V CA 0.164 62.091 62.300 -0.621 0.000 1.055 196 V CB -0.454 31.101 31.823 -0.447 0.000 0.969 196 V HN 0.623 nan 8.190 nan 0.000 0.482 197 F N 4.352 124.070 119.950 -0.386 0.000 2.532 197 F HA 0.711 5.237 4.527 -0.000 0.000 0.321 197 F C -0.173 175.401 175.800 -0.376 0.000 1.089 197 F CA -0.910 56.908 58.000 -0.304 0.000 0.926 197 F CB 1.423 40.349 39.000 -0.124 0.000 1.168 197 F HN 0.256 nan 8.300 nan 0.000 0.459 198 F N 0.451 120.604 119.950 0.339 0.000 2.509 198 F HA 0.511 5.037 4.527 -0.001 0.000 0.334 198 F C -0.184 175.696 175.800 0.134 0.000 1.060 198 F CA -0.856 57.292 58.000 0.246 0.000 0.997 198 F CB 1.066 40.264 39.000 0.329 0.000 1.271 198 F HN 0.261 nan 8.300 nan 0.000 0.488 199 D N 0.527 121.103 120.400 0.293 0.000 2.787 199 D HA 0.551 5.191 4.640 -0.001 0.000 0.246 199 D C -1.253 175.082 176.300 0.058 0.000 1.150 199 D CA -0.204 53.803 54.000 0.011 0.000 0.864 199 D CB 1.318 42.136 40.800 0.029 0.000 1.481 199 D HN 0.292 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.928 119.950 -0.037 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.960 58.000 -0.066 0.000 1.383 200 F CB 0.000 38.930 39.000 -0.116 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574