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 1ykp_1_A 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.686 122.258 120.570 0.003 0.000 2.517 2 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 2 I C 0.484 176.602 176.117 0.003 0.000 1.106 2 I CA 0.081 61.382 61.300 0.003 0.000 1.402 2 I CB -0.136 37.866 38.000 0.003 0.000 1.399 2 I HN 0.256 nan 8.210 nan 0.000 0.535 3 E N 6.057 126.259 120.200 0.003 0.000 2.175 3 E HA 0.382 4.732 4.350 -0.000 0.000 0.278 3 E C -0.466 176.136 176.600 0.003 0.000 0.969 3 E CA -0.938 55.464 56.400 0.003 0.000 0.796 3 E CB 2.562 32.263 29.700 0.002 0.000 1.104 3 E HN 0.230 nan 8.360 nan 0.000 0.395 4 L N 1.731 122.956 121.223 0.003 0.000 2.472 4 L HA 0.343 4.683 4.340 -0.000 0.000 0.256 4 L C 0.231 177.103 176.870 0.003 0.000 1.111 4 L CA -0.673 54.169 54.840 0.003 0.000 0.800 4 L CB 0.357 42.418 42.059 0.004 0.000 1.286 4 L HN 0.459 nan 8.230 nan 0.000 0.479 5 L N 2.699 123.924 121.223 0.002 0.000 2.499 5 L HA 0.156 4.496 4.340 -0.000 0.000 0.273 5 L C -1.758 175.114 176.870 0.003 0.000 1.195 5 L CA -1.560 53.281 54.840 0.002 0.000 0.882 5 L CB -0.270 41.790 42.059 0.002 0.000 1.133 5 L HN 0.502 nan 8.230 nan 0.000 0.483 6 P HA 0.070 nan 4.420 nan 0.000 0.271 6 P C -0.539 176.764 177.300 0.004 0.000 1.218 6 P CA -0.497 62.605 63.100 0.003 0.000 0.780 6 P CB 0.589 32.290 31.700 0.002 0.000 0.901 7 E N 1.023 121.226 120.200 0.006 0.000 2.376 7 E HA 0.048 4.398 4.350 -0.000 0.000 0.266 7 E C -0.373 176.233 176.600 0.009 0.000 1.009 7 E CA -0.177 56.229 56.400 0.010 0.000 0.902 7 E CB 0.203 29.910 29.700 0.013 0.000 0.972 7 E HN 0.359 nan 8.360 nan 0.000 0.439 8 T N 6.696 121.256 114.554 0.010 0.000 2.819 8 T HA -0.005 4.345 4.350 -0.000 0.000 0.282 8 T C -2.191 172.517 174.700 0.014 0.000 1.013 8 T CA -0.653 61.453 62.100 0.010 0.000 1.159 8 T CB 0.050 68.924 68.868 0.010 0.000 1.007 8 T HN 0.401 nan 8.240 nan 0.000 0.514 9 P HA 0.172 nan 4.420 nan 0.000 0.268 9 P C -0.228 177.083 177.300 0.019 0.000 1.204 9 P CA -0.277 62.829 63.100 0.009 0.000 0.768 9 P CB 0.537 32.240 31.700 0.004 0.000 0.842 10 S N 2.815 118.530 115.700 0.025 0.000 2.585 10 S HA 0.195 4.665 4.470 -0.000 0.000 0.273 10 S C -0.426 174.193 174.600 0.030 0.000 1.339 10 S CA -0.348 57.879 58.200 0.046 0.000 1.028 10 S CB -0.023 63.212 63.200 0.059 0.000 0.906 10 S HN 0.285 nan 8.310 nan 0.000 0.528 11 Q N 1.400 121.225 119.800 0.041 0.000 2.451 11 Q HA 0.295 4.635 4.340 -0.000 0.000 0.281 11 Q C -0.271 175.754 176.000 0.043 0.000 1.099 11 Q CA -0.678 55.141 55.803 0.027 0.000 0.806 11 Q CB 1.483 30.230 28.738 0.015 0.000 1.419 11 Q HN 0.804 nan 8.270 nan 0.000 0.427 12 T N -0.165 114.405 114.554 0.027 0.000 2.906 12 T HA 0.148 4.498 4.350 -0.000 0.000 0.320 12 T C 1.092 175.809 174.700 0.028 0.000 1.088 12 T CA 0.756 62.876 62.100 0.034 0.000 1.120 12 T CB 0.459 69.330 68.868 0.006 0.000 1.000 12 T HN 0.629 nan 8.240 nan 0.000 0.550 13 A N 3.253 126.099 122.820 0.043 0.000 2.119 13 A HA 0.497 4.817 4.320 -0.000 0.000 0.216 13 A C 1.431 178.977 177.584 -0.063 0.000 1.152 13 A CA 0.899 52.923 52.037 -0.021 0.000 0.708 13 A CB -1.318 17.666 19.000 -0.027 0.000 0.805 13 A HN 1.996 nan 8.150 nan 0.000 0.460 14 G N -1.483 107.284 108.800 -0.055 0.000 2.787 14 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.685 14 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.685 14 G C -1.414 173.380 174.900 -0.177 0.000 1.437 14 G CA -0.293 44.748 45.100 -0.098 0.000 0.872 14 G HN 0.106 nan 8.290 nan 0.000 0.566 15 P HA -0.035 nan 4.420 nan 0.000 0.218 15 P C 0.857 177.899 177.300 -0.430 0.000 1.148 15 P CA 1.517 64.343 63.100 -0.456 0.000 0.822 15 P CB -0.043 31.120 31.700 -0.895 0.000 0.784 16 Y N -1.736 118.546 120.300 -0.031 0.000 2.583 16 Y HA 0.165 4.715 4.550 -0.000 0.000 0.294 16 Y C 1.981 177.818 175.900 -0.105 0.000 1.170 16 Y CA -0.719 57.362 58.100 -0.031 0.000 1.265 16 Y CB -1.196 37.252 38.460 -0.020 0.000 1.119 16 Y HN -0.208 nan 8.280 nan 0.000 0.522 17 V N 0.001 119.828 119.914 -0.145 0.000 2.568 17 V HA -0.337 3.783 4.120 -0.000 0.000 0.253 17 V C 1.716 177.641 176.094 -0.283 0.000 1.072 17 V CA 2.255 64.373 62.300 -0.303 0.000 1.084 17 V CB -0.302 31.258 31.823 -0.439 0.000 0.676 17 V HN 0.605 nan 8.190 nan 0.000 0.469 18 H N -0.044 119.010 119.070 -0.026 0.000 2.457 18 H HA -0.041 4.515 4.556 0.000 0.000 0.294 18 H C 2.260 177.569 175.328 -0.031 0.000 1.064 18 H CA 1.673 57.722 56.048 0.002 0.000 1.330 18 H CB -0.156 29.661 29.762 0.091 0.000 1.395 18 H HN 0.606 nan 8.280 nan 0.000 0.541 19 I N -0.690 119.940 120.570 0.101 0.000 2.493 19 I HA -0.039 4.130 4.170 -0.000 0.000 0.254 19 I C 1.943 178.044 176.117 -0.027 0.000 1.160 19 I CA 1.914 63.230 61.300 0.025 0.000 1.445 19 I CB -0.154 37.852 38.000 0.011 0.000 1.086 19 I HN 0.222 nan 8.210 nan 0.000 0.433 20 G N 0.700 109.462 108.800 -0.064 0.000 2.850 20 G HA2 0.274 4.234 3.960 -0.000 0.000 0.211 20 G HA3 0.274 4.234 3.960 -0.000 0.000 0.211 20 G C 1.379 176.213 174.900 -0.109 0.000 1.124 20 G CA -0.037 45.010 45.100 -0.088 0.000 0.769 20 G HN 0.390 nan 8.290 nan 0.000 0.535 21 L N -0.750 120.383 121.223 -0.150 0.000 2.803 21 L HA 0.446 4.786 4.340 -0.000 0.000 0.246 21 L C 0.936 177.847 176.870 0.070 0.000 1.100 21 L CA 0.318 55.058 54.840 -0.168 0.000 0.919 21 L CB 0.930 42.606 42.059 -0.639 0.000 1.285 21 L HN 0.150 nan 8.230 nan 0.000 0.522 22 A N 0.028 122.898 122.820 0.084 0.000 3.082 22 A HA 0.425 4.745 4.320 -0.000 0.000 0.328 22 A C 0.411 177.921 177.584 -0.123 0.000 1.089 22 A CA -0.324 51.765 52.037 0.087 0.000 0.802 22 A CB 0.353 19.673 19.000 0.533 0.000 1.138 22 A HN 0.041 nan 8.150 nan 0.000 0.474 23 L N 0.516 121.633 121.223 -0.176 0.000 1.989 23 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 23 L C 2.386 179.149 176.870 -0.179 0.000 1.071 23 L CA 2.536 57.289 54.840 -0.145 0.000 0.749 23 L CB -0.551 41.441 42.059 -0.112 0.000 0.890 23 L HN 0.831 nan 8.230 nan 0.000 0.431 24 E N -0.593 119.429 120.200 -0.298 0.000 2.013 24 E HA -0.319 4.031 4.350 -0.000 0.000 0.202 24 E C 2.237 178.726 176.600 -0.184 0.000 1.018 24 E CA 1.646 57.894 56.400 -0.254 0.000 0.834 24 E CB -0.300 29.182 29.700 -0.364 0.000 0.770 24 E HN 0.427 nan 8.360 nan 0.000 0.459 25 A N 0.702 123.382 122.820 -0.233 0.000 1.985 25 A HA -0.283 4.037 4.320 -0.000 0.000 0.223 25 A C 2.285 179.787 177.584 -0.136 0.000 1.189 25 A CA 2.336 54.287 52.037 -0.143 0.000 0.658 25 A CB -1.027 17.903 19.000 -0.117 0.000 0.820 25 A HN 0.443 nan 8.150 nan 0.000 0.464 26 A N -1.731 121.037 122.820 -0.086 0.000 2.235 26 A HA 0.394 4.714 4.320 -0.000 0.000 0.208 26 A C 1.845 179.415 177.584 -0.023 0.000 1.172 26 A CA 1.209 53.242 52.037 -0.006 0.000 0.786 26 A CB -1.192 17.840 19.000 0.052 0.000 0.804 26 A HN 2.075 nan 8.150 nan 0.000 0.479 27 G N -0.354 108.417 108.800 -0.048 0.000 2.249 27 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.273 27 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.273 27 G C -0.246 174.628 174.900 -0.045 0.000 1.036 27 G CA 0.390 45.464 45.100 -0.043 0.000 0.824 27 G HN 0.519 nan 8.290 nan 0.000 0.504 28 N N 0.200 118.867 118.700 -0.054 0.000 2.404 28 N HA 0.620 5.360 4.740 -0.000 0.000 0.297 28 N C -2.349 173.127 175.510 -0.057 0.000 1.163 28 N CA -1.791 51.228 53.050 -0.051 0.000 0.864 28 N CB 1.356 39.814 38.487 -0.048 0.000 1.247 28 N HN -0.004 nan 8.380 nan 0.000 0.510 29 P HA 0.028 nan 4.420 nan 0.000 0.265 29 P C 0.038 177.307 177.300 -0.052 0.000 1.193 29 P CA 0.052 63.125 63.100 -0.045 0.000 0.765 29 P CB 0.010 31.689 31.700 -0.034 0.000 0.823 30 T N 1.523 116.042 114.554 -0.057 0.000 2.824 30 T HA 0.500 4.850 4.350 -0.000 0.000 0.277 30 T C 0.482 175.163 174.700 -0.032 0.000 0.975 30 T CA -0.713 61.352 62.100 -0.058 0.000 0.966 30 T CB 1.204 70.026 68.868 -0.078 0.000 1.054 30 T HN 0.279 nan 8.240 nan 0.000 0.533 31 R N -0.013 120.475 120.500 -0.020 0.000 2.705 31 R HA 0.398 4.737 4.340 -0.000 0.000 0.246 31 R C 1.026 177.331 176.300 0.008 0.000 1.142 31 R CA -0.911 55.186 56.100 -0.004 0.000 1.114 31 R CB 0.424 30.725 30.300 0.002 0.000 1.256 31 R HN 0.640 nan 8.270 nan 0.000 0.536 32 D N 0.974 121.383 120.400 0.016 0.000 2.104 32 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 32 D C -0.031 176.293 176.300 0.041 0.000 0.994 32 D CA 1.660 55.675 54.000 0.024 0.000 0.830 32 D CB 0.258 41.074 40.800 0.026 0.000 0.959 32 D HN 0.359 nan 8.370 nan 0.000 0.452 33 Q N 0.751 120.583 119.800 0.054 0.000 2.333 33 Q HA 0.337 4.676 4.340 -0.000 0.000 0.268 33 Q C -0.492 175.568 176.000 0.100 0.000 1.007 33 Q CA -0.410 55.445 55.803 0.087 0.000 0.810 33 Q CB 2.377 31.175 28.738 0.100 0.000 1.264 33 Q HN 0.015 nan 8.270 nan 0.000 0.452 34 E N 2.244 122.522 120.200 0.131 0.000 2.256 34 E HA 0.468 4.817 4.350 -0.000 0.000 0.267 34 E C -0.729 176.032 176.600 0.268 0.000 0.892 34 E CA -0.867 55.622 56.400 0.148 0.000 0.775 34 E CB 2.340 32.088 29.700 0.079 0.000 1.207 34 E HN 0.515 nan 8.360 nan 0.000 0.420 35 I N 2.283 123.028 120.570 0.292 0.000 2.306 35 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 35 I C 0.208 176.612 176.117 0.478 0.000 1.036 35 I CA -0.289 61.216 61.300 0.341 0.000 1.221 35 I CB 0.808 38.920 38.000 0.187 0.000 1.385 35 I HN 0.287 nan 8.210 nan 0.000 0.472 36 W N 5.485 126.876 121.300 0.151 0.000 3.778 36 W HA 0.192 4.852 4.660 -0.000 0.000 0.514 36 W C 0.533 177.103 176.519 0.085 0.000 1.349 36 W CA -0.466 56.946 57.345 0.111 0.000 0.858 36 W CB 1.091 30.622 29.460 0.117 0.000 2.586 36 W HN 0.511 nan 8.180 nan 0.000 0.675 37 N N 0.922 119.246 118.700 -0.627 0.000 2.270 37 N HA 0.054 4.794 4.740 -0.000 0.000 0.198 37 N C -0.431 175.043 175.510 -0.060 0.000 1.117 37 N CA 0.107 52.879 53.050 -0.464 0.000 0.845 37 N CB -0.131 37.964 38.487 -0.654 0.000 0.980 37 N HN 0.185 nan 8.380 nan 0.000 0.486 38 R N 0.854 121.392 120.500 0.063 0.000 2.471 38 R HA 0.286 4.626 4.340 -0.000 0.000 0.292 38 R C 0.255 176.599 176.300 0.073 0.000 1.192 38 R CA -0.499 55.679 56.100 0.130 0.000 1.257 38 R CB 0.755 31.127 30.300 0.119 0.000 1.130 38 R HN 0.001 nan 8.270 nan 0.000 0.558 39 L N 1.556 122.799 121.223 0.035 0.000 2.056 39 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 39 L C 1.146 177.970 176.870 -0.076 0.000 1.078 39 L CA 1.566 56.355 54.840 -0.086 0.000 0.749 39 L CB -0.166 41.818 42.059 -0.126 0.000 0.901 39 L HN 0.504 nan 8.230 nan 0.000 0.433 40 A N -0.403 122.499 122.820 0.137 0.000 2.276 40 A HA 0.424 4.744 4.320 -0.000 0.000 0.316 40 A C 0.048 177.768 177.584 0.225 0.000 1.229 40 A CA -0.543 51.648 52.037 0.257 0.000 0.851 40 A CB 0.259 19.388 19.000 0.214 0.000 1.165 40 A HN 0.078 nan 8.150 nan 0.000 0.513 41 K N 2.707 123.226 120.400 0.197 0.000 2.202 41 K HA 0.252 4.572 4.320 -0.000 0.000 0.264 41 K C -1.747 174.977 176.600 0.206 0.000 1.010 41 K CA -1.662 54.716 56.287 0.151 0.000 0.940 41 K CB 0.841 33.399 32.500 0.097 0.000 0.983 41 K HN 0.338 nan 8.250 nan 0.000 0.475 42 P HA -0.238 nan 4.420 nan 0.000 0.218 42 P C -0.089 177.173 177.300 -0.063 0.000 1.147 42 P CA 1.454 64.544 63.100 -0.016 0.000 0.827 42 P CB 0.111 31.792 31.700 -0.031 0.000 0.778 43 D N -2.002 118.421 120.400 0.039 0.000 2.587 43 D HA 0.222 4.862 4.640 -0.000 0.000 0.233 43 D C -0.024 176.339 176.300 0.106 0.000 1.213 43 D CA -0.386 53.639 54.000 0.042 0.000 0.827 43 D CB -0.006 40.810 40.800 0.027 0.000 1.006 43 D HN 0.004 nan 8.370 nan 0.000 0.490 44 A N 1.837 124.787 122.820 0.217 0.000 2.310 44 A HA 0.553 4.873 4.320 -0.000 0.000 0.299 44 A C -2.352 175.334 177.584 0.170 0.000 1.147 44 A CA -1.304 50.853 52.037 0.199 0.000 0.818 44 A CB 0.561 19.704 19.000 0.239 0.000 1.096 44 A HN 0.073 nan 8.150 nan 0.000 0.495 45 P HA 0.478 nan 4.420 nan 0.000 0.271 45 P C 0.348 177.582 177.300 -0.110 0.000 1.216 45 P CA 0.925 64.010 63.100 -0.024 0.000 0.771 45 P CB 0.907 32.565 31.700 -0.070 0.000 0.864 46 G N 1.523 110.281 108.800 -0.071 0.000 2.354 46 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.582 46 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.582 46 G C -1.364 173.502 174.900 -0.057 0.000 1.316 46 G CA -0.860 44.157 45.100 -0.138 0.000 0.995 46 G HN 0.661 nan 8.290 nan 0.000 0.573 47 E N 0.459 120.600 120.200 -0.098 0.000 2.129 47 E HA 0.275 4.625 4.350 -0.000 0.000 0.283 47 E C 0.124 176.701 176.600 -0.040 0.000 1.080 47 E CA -0.539 55.849 56.400 -0.020 0.000 0.867 47 E CB 0.038 29.709 29.700 -0.050 0.000 1.056 47 E HN 0.481 nan 8.360 nan 0.000 0.404 48 H N 5.337 124.404 119.070 -0.005 0.000 2.929 48 H HA 0.172 4.728 4.556 -0.000 0.000 0.317 48 H C 0.321 175.680 175.328 0.051 0.000 1.031 48 H CA 0.225 56.293 56.048 0.034 0.000 1.466 48 H CB 0.355 30.148 29.762 0.052 0.000 1.482 48 H HN 0.484 nan 8.280 nan 0.000 0.561 49 I N 0.655 121.292 120.570 0.111 0.000 2.828 49 I HA 0.312 4.482 4.170 -0.000 0.000 0.302 49 I C -1.246 174.940 176.117 0.116 0.000 1.101 49 I CA -1.390 59.992 61.300 0.137 0.000 1.031 49 I CB 2.145 40.274 38.000 0.216 0.000 1.231 49 I HN 0.200 nan 8.210 nan 0.000 0.427 50 L N 5.734 127.004 121.223 0.078 0.000 2.264 50 L HA 0.598 4.938 4.340 -0.000 0.000 0.289 50 L C -1.036 175.859 176.870 0.042 0.000 1.044 50 L CA -0.315 54.505 54.840 -0.033 0.000 0.807 50 L CB 0.959 42.986 42.059 -0.053 0.000 1.192 50 L HN 0.588 nan 8.230 nan 0.000 0.425 51 L N 6.606 127.846 121.223 0.027 0.000 2.329 51 L HA 0.639 4.978 4.340 -0.000 0.000 0.279 51 L C -0.848 175.944 176.870 -0.130 0.000 1.014 51 L CA -0.953 53.952 54.840 0.107 0.000 0.814 51 L CB 1.792 44.033 42.059 0.304 0.000 1.257 51 L HN 0.486 nan 8.230 nan 0.000 0.424 52 L N 0.587 121.609 121.223 -0.335 0.000 2.466 52 L HA 1.042 5.382 4.340 -0.000 0.000 0.258 52 L C -0.606 175.648 176.870 -1.026 0.000 0.973 52 L CA -0.400 53.978 54.840 -0.770 0.000 0.826 52 L CB 1.075 42.892 42.059 -0.403 0.000 1.372 52 L HN 0.646 nan 8.230 nan 0.000 0.409 53 G N 1.100 108.881 108.800 -1.698 0.000 2.608 53 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 53 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 53 G C -1.884 172.631 174.900 -0.641 0.000 1.425 53 G CA -0.499 44.059 45.100 -0.903 0.000 0.787 53 G HN 0.724 nan 8.290 nan 0.000 0.484 54 Q N -1.384 118.307 119.800 -0.182 0.000 2.445 54 Q HA 0.732 5.072 4.340 -0.000 0.000 0.281 54 Q C -1.177 174.798 176.000 -0.043 0.000 1.101 54 Q CA -0.964 54.757 55.803 -0.138 0.000 0.833 54 Q CB 3.173 31.747 28.738 -0.274 0.000 1.416 54 Q HN 0.348 nan 8.270 nan 0.000 0.451 55 V N 1.381 121.195 119.914 -0.166 0.000 2.588 55 V HA 0.440 4.560 4.120 -0.000 0.000 0.304 55 V C -1.524 174.406 176.094 -0.273 0.000 1.042 55 V CA -0.685 61.579 62.300 -0.060 0.000 0.877 55 V CB 1.180 33.036 31.823 0.056 0.000 0.996 55 V HN 0.608 nan 8.190 nan 0.000 0.425 56 Y N 2.293 122.611 120.300 0.031 0.000 2.429 56 Y HA 0.526 5.076 4.550 -0.000 0.000 0.342 56 Y C 0.348 176.256 175.900 0.014 0.000 1.004 56 Y CA -1.084 57.024 58.100 0.013 0.000 1.075 56 Y CB 1.517 39.967 38.460 -0.018 0.000 1.214 56 Y HN 0.836 nan 8.280 nan 0.000 0.455 57 D N -0.002 120.491 120.400 0.155 0.000 2.433 57 D HA 0.160 4.800 4.640 -0.000 0.000 0.255 57 D C 1.499 177.838 176.300 0.066 0.000 1.226 57 D CA -0.348 53.711 54.000 0.099 0.000 1.015 57 D CB 0.452 41.302 40.800 0.083 0.000 1.091 57 D HN 0.675 nan 8.370 nan 0.000 0.527 58 G N -0.711 108.112 108.800 0.040 0.000 2.537 58 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 58 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 58 G C 0.962 175.838 174.900 -0.040 0.000 1.111 58 G CA 0.391 45.496 45.100 0.007 0.000 0.748 58 G HN 0.486 nan 8.290 nan 0.000 0.564 59 N N -0.082 118.568 118.700 -0.083 0.000 2.236 59 N HA 0.155 4.895 4.740 -0.000 0.000 0.196 59 N C 1.708 176.953 175.510 -0.441 0.000 1.114 59 N CA 0.875 53.785 53.050 -0.232 0.000 0.859 59 N CB 0.676 39.026 38.487 -0.229 0.000 0.982 59 N HN 0.392 nan 8.380 nan 0.000 0.493 60 G N 0.183 108.840 108.800 -0.237 0.000 2.194 60 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 60 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 60 G C -0.223 174.660 174.900 -0.028 0.000 0.987 60 G CA -0.144 44.856 45.100 -0.167 0.000 0.635 60 G HN 0.532 nan 8.290 nan 0.000 0.520 61 H N 0.039 119.195 119.070 0.144 0.000 2.511 61 H HA 0.629 5.185 4.556 -0.000 0.000 0.346 61 H C 0.953 176.315 175.328 0.058 0.000 1.128 61 H CA -0.763 55.350 56.048 0.109 0.000 1.342 61 H CB 1.011 30.800 29.762 0.045 0.000 1.470 61 H HN 0.225 nan 8.280 nan 0.000 0.546 62 L N 2.079 123.354 121.223 0.087 0.000 2.439 62 L HA 0.110 4.450 4.340 -0.000 0.000 0.269 62 L C -0.303 176.496 176.870 -0.118 0.000 1.179 62 L CA -0.458 54.289 54.840 -0.155 0.000 0.828 62 L CB 0.495 42.418 42.059 -0.226 0.000 1.106 62 L HN 0.362 nan 8.230 nan 0.000 0.467 63 V N 3.900 123.730 119.914 -0.139 0.000 2.333 63 V HA 0.267 4.387 4.120 -0.000 0.000 0.274 63 V C 0.695 176.722 176.094 -0.112 0.000 1.028 63 V CA -0.353 61.895 62.300 -0.087 0.000 0.851 63 V CB 1.079 32.889 31.823 -0.022 0.000 1.000 63 V HN 0.685 nan 8.190 nan 0.000 0.456 64 R N 2.199 122.580 120.500 -0.199 0.000 2.466 64 R HA 0.174 4.514 4.340 -0.000 0.000 0.279 64 R C -0.096 176.202 176.300 -0.003 0.000 0.976 64 R CA 0.134 56.085 56.100 -0.247 0.000 1.081 64 R CB 0.265 30.084 30.300 -0.803 0.000 1.215 64 R HN 0.892 nan 8.270 nan 0.000 0.546 65 D N -1.275 119.194 120.400 0.115 0.000 2.692 65 D HA -0.017 4.623 4.640 -0.000 0.000 0.290 65 D C -0.164 176.255 176.300 0.198 0.000 1.455 65 D CA -0.393 53.777 54.000 0.284 0.000 0.796 65 D CB 0.068 41.036 40.800 0.280 0.000 1.131 65 D HN -0.049 nan 8.370 nan 0.000 0.467 66 S N -0.150 115.687 115.700 0.228 0.000 2.585 66 S HA 0.675 5.145 4.470 -0.000 0.000 0.277 66 S C -0.528 174.274 174.600 0.337 0.000 1.241 66 S CA -0.813 57.516 58.200 0.216 0.000 1.041 66 S CB 1.145 64.428 63.200 0.139 0.000 0.987 66 S HN 0.239 nan 8.310 nan 0.000 0.512 67 F N 2.454 122.472 119.950 0.113 0.000 2.556 67 F HA 0.776 5.303 4.527 -0.000 0.000 0.314 67 F C -1.982 173.894 175.800 0.126 0.000 1.106 67 F CA -1.119 56.956 58.000 0.126 0.000 0.911 67 F CB 1.293 40.330 39.000 0.061 0.000 1.190 67 F HN 0.584 nan 8.300 nan 0.000 0.448 68 L N 4.533 125.269 121.223 -0.811 0.000 2.370 68 L HA 0.565 4.905 4.340 -0.000 0.000 0.266 68 L C -1.071 175.333 176.870 -0.776 0.000 1.002 68 L CA -0.495 53.968 54.840 -0.628 0.000 0.818 68 L CB 2.372 44.040 42.059 -0.651 0.000 1.325 68 L HN 0.594 nan 8.230 nan 0.000 0.418 69 E N 1.382 121.343 120.200 -0.398 0.000 2.248 69 E HA 0.693 5.043 4.350 -0.000 0.000 0.267 69 E C -1.383 175.089 176.600 -0.214 0.000 0.877 69 E CA -0.822 55.356 56.400 -0.371 0.000 0.759 69 E CB 3.017 32.686 29.700 -0.053 0.000 1.182 69 E HN 0.380 nan 8.360 nan 0.000 0.418 70 V N -0.428 119.294 119.914 -0.320 0.000 2.864 70 V HA 0.666 4.786 4.120 -0.000 0.000 0.314 70 V C -0.935 175.288 176.094 0.215 0.000 1.073 70 V CA -0.900 61.360 62.300 -0.067 0.000 0.956 70 V CB 2.235 33.972 31.823 -0.143 0.000 1.023 70 V HN 0.820 nan 8.190 nan 0.000 0.435 71 W N 5.035 126.393 121.300 0.097 0.000 2.957 71 W HA 0.712 5.372 4.660 0.000 0.000 0.336 71 W C -1.555 175.114 176.519 0.251 0.000 1.087 71 W CA -0.555 56.934 57.345 0.239 0.000 1.235 71 W CB 2.203 31.830 29.460 0.279 0.000 1.399 71 W HN 1.013 nan 8.180 nan 0.000 0.480 72 Q N 3.829 123.569 119.800 -0.100 0.000 2.418 72 Q HA 0.723 5.063 4.340 -0.000 0.000 0.282 72 Q C -1.413 174.260 176.000 -0.545 0.000 1.044 72 Q CA -0.931 54.742 55.803 -0.215 0.000 0.813 72 Q CB 2.049 30.734 28.738 -0.088 0.000 1.428 72 Q HN 0.446 nan 8.270 nan 0.000 0.402 73 A N 1.867 124.135 122.820 -0.920 0.000 2.386 73 A HA 0.362 4.682 4.320 -0.000 0.000 0.248 73 A C -0.073 177.200 177.584 -0.517 0.000 1.082 73 A CA 0.112 51.518 52.037 -1.051 0.000 0.789 73 A CB -0.061 18.323 19.000 -1.027 0.000 1.025 73 A HN 0.897 nan 8.150 nan 0.000 0.490 74 D N 1.088 121.192 120.400 -0.494 0.000 2.228 74 D HA 0.264 4.904 4.640 -0.000 0.000 0.259 74 D C 1.154 177.069 176.300 -0.641 0.000 1.249 74 D CA 0.345 53.779 54.000 -0.942 0.000 0.997 74 D CB -0.079 40.247 40.800 -0.790 0.000 1.151 74 D HN 0.454 nan 8.370 nan 0.000 0.536 75 A N -1.018 121.441 122.820 -0.602 0.000 2.119 75 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 75 A C 1.574 178.986 177.584 -0.287 0.000 1.153 75 A CA 0.661 52.463 52.037 -0.392 0.000 0.692 75 A CB -0.628 18.168 19.000 -0.340 0.000 0.799 75 A HN 0.451 nan 8.150 nan 0.000 0.458 76 N N -0.649 117.882 118.700 -0.281 0.000 2.336 76 N HA 0.159 4.899 4.740 -0.000 0.000 0.189 76 N C 1.000 176.389 175.510 -0.201 0.000 1.113 76 N CA 0.957 53.885 53.050 -0.204 0.000 0.858 76 N CB 0.445 38.836 38.487 -0.160 0.000 0.970 76 N HN 0.568 nan 8.380 nan 0.000 0.471 77 G N 0.727 109.363 108.800 -0.273 0.000 2.149 77 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.235 77 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.235 77 G C -0.259 174.469 174.900 -0.287 0.000 1.018 77 G CA -0.163 44.771 45.100 -0.277 0.000 0.728 77 G HN 0.377 nan 8.290 nan 0.000 0.508 78 E N -1.014 119.001 120.200 -0.309 0.000 2.227 78 E HA 0.587 4.937 4.350 -0.000 0.000 0.268 78 E C -0.913 175.487 176.600 -0.333 0.000 0.907 78 E CA -0.960 55.304 56.400 -0.226 0.000 0.786 78 E CB 1.300 30.936 29.700 -0.107 0.000 1.191 78 E HN 0.247 nan 8.360 nan 0.000 0.411 79 Y N 1.613 121.859 120.300 -0.091 0.000 2.341 79 Y HA 0.138 4.688 4.550 0.000 0.000 0.340 79 Y C 0.058 175.943 175.900 -0.024 0.000 0.997 79 Y CA -0.643 57.361 58.100 -0.160 0.000 1.149 79 Y CB 1.153 39.509 38.460 -0.173 0.000 1.171 79 Y HN 0.188 nan 8.280 nan 0.000 0.494 80 Q N 4.016 123.904 119.800 0.146 0.000 2.398 80 Q HA 0.086 4.426 4.340 -0.000 0.000 0.251 80 Q C 0.269 176.460 176.000 0.317 0.000 0.999 80 Q CA -0.288 55.638 55.803 0.205 0.000 0.874 80 Q CB 1.084 29.945 28.738 0.206 0.000 1.215 80 Q HN 0.829 nan 8.270 nan 0.000 0.470 81 D N 0.971 121.590 120.400 0.366 0.000 2.213 81 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 81 D C 0.318 176.780 176.300 0.269 0.000 0.961 81 D CA 0.224 54.470 54.000 0.411 0.000 0.853 81 D CB 0.015 40.996 40.800 0.303 0.000 0.967 81 D HN 0.344 nan 8.370 nan 0.000 0.496 82 A N 0.699 123.634 122.820 0.192 0.000 2.618 82 A HA 0.087 4.407 4.320 -0.000 0.000 0.293 82 A C -0.633 177.047 177.584 0.160 0.000 1.413 82 A CA -0.275 51.849 52.037 0.145 0.000 1.074 82 A CB -1.531 17.528 19.000 0.099 0.000 1.087 82 A HN 0.327 nan 8.150 nan 0.000 0.553 83 Y N 3.270 123.616 120.300 0.077 0.000 2.377 83 Y HA 0.378 4.928 4.550 0.000 0.000 0.330 83 Y C 0.223 176.162 175.900 0.065 0.000 1.108 83 Y CA 0.520 58.669 58.100 0.082 0.000 1.308 83 Y CB 0.540 39.047 38.460 0.080 0.000 1.216 83 Y HN 0.711 nan 8.280 nan 0.000 0.518 84 N N 5.327 123.789 118.700 -0.396 0.000 2.521 84 N HA 0.123 4.863 4.740 -0.000 0.000 0.269 84 N C -0.300 175.044 175.510 -0.276 0.000 1.079 84 N CA -0.498 52.436 53.050 -0.193 0.000 0.980 84 N CB 1.167 39.609 38.487 -0.076 0.000 1.667 84 N HN 0.807 nan 8.380 nan 0.000 0.498 85 L N 1.576 122.730 121.223 -0.116 0.000 2.353 85 L HA -0.023 4.317 4.340 -0.000 0.000 0.220 85 L C 1.584 178.423 176.870 -0.052 0.000 1.133 85 L CA 0.953 55.748 54.840 -0.075 0.000 0.798 85 L CB -0.008 42.069 42.059 0.030 0.000 0.922 85 L HN 0.623 nan 8.230 nan 0.000 0.445 86 E N -0.063 120.111 120.200 -0.043 0.000 2.208 86 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 86 E C 0.406 176.994 176.600 -0.020 0.000 0.988 86 E CA 0.050 56.438 56.400 -0.019 0.000 0.828 86 E CB 0.249 29.946 29.700 -0.005 0.000 0.763 86 E HN 0.430 nan 8.360 nan 0.000 0.478 87 N N 0.098 118.770 118.700 -0.047 0.000 2.479 87 N HA -0.017 4.723 4.740 -0.000 0.000 0.257 87 N C 0.496 176.005 175.510 -0.002 0.000 1.232 87 N CA 0.459 53.495 53.050 -0.022 0.000 0.920 87 N CB 1.058 39.515 38.487 -0.051 0.000 1.105 87 N HN 0.054 nan 8.380 nan 0.000 0.444 88 A N 1.689 124.540 122.820 0.051 0.000 1.908 88 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 88 A C 0.518 178.204 177.584 0.169 0.000 1.181 88 A CA 1.240 53.336 52.037 0.099 0.000 0.627 88 A CB -0.261 18.805 19.000 0.109 0.000 0.818 88 A HN 0.580 nan 8.150 nan 0.000 0.445 89 F N -0.052 119.888 119.950 -0.018 0.000 2.540 89 F HA 0.564 5.091 4.527 -0.000 0.000 0.317 89 F C -1.014 174.768 175.800 -0.031 0.000 1.104 89 F CA -1.569 56.414 58.000 -0.028 0.000 0.913 89 F CB 1.497 40.468 39.000 -0.048 0.000 1.170 89 F HN 0.006 nan 8.300 nan 0.000 0.450 90 N N 2.991 121.006 118.700 -1.141 0.000 2.296 90 N HA 0.149 4.888 4.740 -0.000 0.000 0.294 90 N C -0.134 174.845 175.510 -0.885 0.000 1.033 90 N CA -0.321 52.323 53.050 -0.676 0.000 0.839 90 N CB 2.206 40.445 38.487 -0.412 0.000 1.395 90 N HN 0.566 nan 8.380 nan 0.000 0.479 91 S N 1.013 116.524 115.700 -0.314 0.000 2.555 91 S HA 0.061 4.531 4.470 -0.000 0.000 0.230 91 S C 0.053 174.826 174.600 0.289 0.000 0.978 91 S CA 0.577 58.701 58.200 -0.126 0.000 0.934 91 S CB -0.184 62.907 63.200 -0.182 0.000 0.766 91 S HN 0.473 nan 8.310 nan 0.000 0.533 92 F N 0.055 120.176 119.950 0.285 0.000 2.546 92 F HA 0.696 5.223 4.527 -0.000 0.000 0.320 92 F C 0.203 176.123 175.800 0.200 0.000 1.076 92 F CA -0.365 57.852 58.000 0.362 0.000 0.928 92 F CB 1.557 40.795 39.000 0.396 0.000 1.189 92 F HN -0.031 nan 8.300 nan 0.000 0.465 93 G N 4.138 112.474 108.800 -0.774 0.000 2.608 93 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 93 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 93 G C -2.024 172.376 174.900 -0.833 0.000 1.425 93 G CA -1.092 43.678 45.100 -0.550 0.000 0.787 93 G HN 0.582 nan 8.290 nan 0.000 0.484 94 R N -0.760 119.403 120.500 -0.562 0.000 2.808 94 R HA 0.881 5.221 4.340 -0.000 0.000 0.272 94 R C -1.010 174.811 176.300 -0.797 0.000 0.995 94 R CA -0.683 55.061 56.100 -0.592 0.000 0.917 94 R CB 1.814 32.024 30.300 -0.151 0.000 1.217 94 R HN 0.723 nan 8.270 nan 0.000 0.471 95 T N -0.995 113.077 114.554 -0.804 0.000 2.711 95 T HA 0.789 5.139 4.350 -0.000 0.000 0.302 95 T C -1.877 172.637 174.700 -0.311 0.000 1.373 95 T CA -0.132 61.484 62.100 -0.807 0.000 1.000 95 T CB 1.855 70.437 68.868 -0.477 0.000 1.483 95 T HN 0.764 nan 8.240 nan 0.000 0.499 96 A N 0.907 123.770 122.820 0.071 0.000 2.597 96 A HA 0.739 5.059 4.320 -0.000 0.000 0.292 96 A C -0.456 177.355 177.584 0.377 0.000 1.057 96 A CA -0.210 52.041 52.037 0.357 0.000 0.674 96 A CB 1.039 20.437 19.000 0.662 0.000 1.278 96 A HN 1.277 nan 8.150 nan 0.000 0.416 97 T N -0.685 114.089 114.554 0.366 0.000 2.895 97 T HA 0.845 5.195 4.350 -0.000 0.000 0.283 97 T C 0.094 174.941 174.700 0.246 0.000 1.014 97 T CA 0.223 62.492 62.100 0.281 0.000 1.037 97 T CB 1.410 70.418 68.868 0.233 0.000 1.006 97 T HN 1.929 nan 8.240 nan 0.000 0.468 98 T N -0.564 114.082 114.554 0.154 0.000 2.838 98 T HA 0.529 4.879 4.350 -0.000 0.000 0.292 98 T C 0.526 175.319 174.700 0.156 0.000 1.113 98 T CA -1.010 61.182 62.100 0.152 0.000 1.008 98 T CB 0.776 69.675 68.868 0.053 0.000 1.259 98 T HN 0.382 nan 8.240 nan 0.000 0.520 99 F N 1.013 120.994 119.950 0.052 0.000 2.161 99 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 99 F C 2.260 178.083 175.800 0.039 0.000 1.089 99 F CA 1.392 59.421 58.000 0.048 0.000 1.282 99 F CB -0.176 38.851 39.000 0.046 0.000 1.010 99 F HN 0.578 nan 8.300 nan 0.000 0.485 100 D N 0.428 120.950 120.400 0.204 0.000 2.075 100 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 100 D C 1.223 177.572 176.300 0.081 0.000 0.985 100 D CA 1.289 55.362 54.000 0.122 0.000 0.834 100 D CB -0.593 40.269 40.800 0.103 0.000 0.987 100 D HN 0.127 nan 8.370 nan 0.000 0.452 101 A N 0.899 123.770 122.820 0.085 0.000 2.798 101 A HA 0.484 4.804 4.320 -0.000 0.000 0.316 101 A C 1.439 179.057 177.584 0.056 0.000 1.506 101 A CA 0.050 52.134 52.037 0.078 0.000 1.162 101 A CB 0.071 19.148 19.000 0.129 0.000 1.138 101 A HN 0.180 nan 8.150 nan 0.000 0.532 102 G N 1.051 109.853 108.800 0.004 0.000 2.479 102 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.220 102 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.220 102 G C 0.591 175.468 174.900 -0.039 0.000 1.115 102 G CA 0.686 45.757 45.100 -0.049 0.000 0.757 102 G HN 0.671 nan 8.290 nan 0.000 0.560 103 E N -0.418 119.770 120.200 -0.020 0.000 2.212 103 E HA 0.458 4.808 4.350 -0.000 0.000 0.270 103 E C -0.215 176.395 176.600 0.017 0.000 0.956 103 E CA -1.142 55.212 56.400 -0.076 0.000 0.825 103 E CB 1.192 30.818 29.700 -0.124 0.000 1.167 103 E HN 0.391 nan 8.360 nan 0.000 0.400 104 W N 0.946 122.257 121.300 0.019 0.000 2.762 104 W HA 0.705 5.365 4.660 0.000 0.000 0.355 104 W C -0.910 175.607 176.519 -0.003 0.000 1.124 104 W CA -0.920 56.434 57.345 0.014 0.000 1.141 104 W CB 0.515 29.970 29.460 -0.009 0.000 1.432 104 W HN 0.535 nan 8.180 nan 0.000 0.586 105 T N -0.745 113.973 114.554 0.273 0.000 2.868 105 T HA 0.691 5.041 4.350 -0.000 0.000 0.306 105 T C -1.824 172.979 174.700 0.172 0.000 1.224 105 T CA -0.775 61.383 62.100 0.098 0.000 1.012 105 T CB 2.270 71.140 68.868 0.003 0.000 1.221 105 T HN 0.424 nan 8.240 nan 0.000 0.499 106 L N 1.396 122.647 121.223 0.048 0.000 2.526 106 L HA 0.448 4.787 4.340 -0.000 0.000 0.263 106 L C -1.378 175.393 176.870 -0.164 0.000 0.943 106 L CA -0.428 54.421 54.840 0.015 0.000 0.859 106 L CB 2.074 44.220 42.059 0.145 0.000 1.313 106 L HN 0.853 nan 8.230 nan 0.000 0.406 107 H N 2.787 121.904 119.070 0.079 0.000 2.597 107 H HA 0.597 5.153 4.556 -0.000 0.000 0.303 107 H C -0.371 175.016 175.328 0.098 0.000 1.057 107 H CA -0.019 56.090 56.048 0.102 0.000 1.261 107 H CB 1.840 31.663 29.762 0.102 0.000 1.397 107 H HN 0.630 nan 8.280 nan 0.000 0.461 108 T N 1.726 116.365 114.554 0.141 0.000 2.587 108 T HA 0.465 4.814 4.350 -0.000 0.000 0.282 108 T C -0.876 173.839 174.700 0.026 0.000 1.018 108 T CA -0.372 61.812 62.100 0.140 0.000 1.120 108 T CB 0.928 69.881 68.868 0.142 0.000 1.538 108 T HN 0.338 nan 8.240 nan 0.000 0.480 109 V N 0.438 120.343 119.914 -0.016 0.000 2.815 109 V HA 0.729 4.849 4.120 -0.000 0.000 0.314 109 V C -0.194 175.788 176.094 -0.186 0.000 1.064 109 V CA -1.065 61.098 62.300 -0.229 0.000 0.952 109 V CB 1.493 33.059 31.823 -0.428 0.000 1.020 109 V HN 0.957 nan 8.190 nan 0.000 0.439 110 K N 4.092 124.345 120.400 -0.245 0.000 2.368 110 K HA 0.354 4.674 4.320 -0.000 0.000 0.282 110 K C -2.324 174.083 176.600 -0.322 0.000 1.035 110 K CA -1.442 54.639 56.287 -0.342 0.000 0.973 110 K CB 0.920 33.128 32.500 -0.487 0.000 0.957 110 K HN 0.682 nan 8.250 nan 0.000 0.474 111 P HA 0.046 nan 4.420 nan 0.000 0.271 111 P C -0.168 176.963 177.300 -0.282 0.000 1.216 111 P CA -0.227 62.695 63.100 -0.297 0.000 0.776 111 P CB 0.982 32.515 31.700 -0.279 0.000 0.881 112 G N 1.810 110.431 108.800 -0.298 0.000 2.580 112 G HA2 0.340 4.300 3.960 -0.000 0.000 0.278 112 G HA3 0.340 4.300 3.960 -0.000 0.000 0.278 112 G C -0.378 174.406 174.900 -0.193 0.000 1.212 112 G CA -0.631 44.335 45.100 -0.224 0.000 0.939 112 G HN 0.356 nan 8.290 nan 0.000 0.513 113 V N 0.084 119.926 119.914 -0.120 0.000 2.585 113 V HA 0.302 4.422 4.120 -0.000 0.000 0.296 113 V C 0.703 176.760 176.094 -0.062 0.000 1.035 113 V CA -0.107 62.155 62.300 -0.062 0.000 1.084 113 V CB 0.811 32.620 31.823 -0.023 0.000 0.953 113 V HN 0.720 nan 8.190 nan 0.000 0.483 114 V N 3.319 123.228 119.914 -0.010 0.000 2.604 114 V HA 0.673 4.793 4.120 -0.000 0.000 0.305 114 V C -0.217 175.915 176.094 0.064 0.000 1.043 114 V CA -1.050 61.266 62.300 0.027 0.000 0.888 114 V CB 2.042 33.897 31.823 0.054 0.000 0.995 114 V HN 0.737 nan 8.190 nan 0.000 0.429 115 N N 4.021 122.749 118.700 0.047 0.000 2.525 115 N HA 0.259 4.999 4.740 -0.000 0.000 0.271 115 N C 0.042 175.575 175.510 0.039 0.000 1.194 115 N CA -0.097 52.976 53.050 0.038 0.000 0.964 115 N CB 0.879 39.380 38.487 0.024 0.000 1.126 115 N HN 1.056 nan 8.380 nan 0.000 0.452 116 N N 0.103 118.815 118.700 0.020 0.000 2.285 116 N HA 0.098 4.838 4.740 -0.000 0.000 0.262 116 N C 0.714 176.223 175.510 -0.001 0.000 1.299 116 N CA -0.139 52.910 53.050 -0.001 0.000 0.930 116 N CB -0.013 38.463 38.487 -0.019 0.000 1.157 116 N HN 0.417 nan 8.380 nan 0.000 0.532 117 A N -0.746 122.066 122.820 -0.013 0.000 2.019 117 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 117 A C 1.941 179.523 177.584 -0.003 0.000 1.164 117 A CA 1.721 53.753 52.037 -0.008 0.000 0.644 117 A CB -1.216 17.775 19.000 -0.015 0.000 0.805 117 A HN 0.883 nan 8.150 nan 0.000 0.449 118 A N -1.722 121.095 122.820 -0.004 0.000 2.238 118 A HA 0.421 4.741 4.320 -0.000 0.000 0.208 118 A C 1.702 179.287 177.584 0.001 0.000 1.177 118 A CA 1.094 53.130 52.037 -0.002 0.000 0.804 118 A CB -0.956 18.042 19.000 -0.004 0.000 0.823 118 A HN 1.824 nan 8.150 nan 0.000 0.482 119 G N -1.654 107.148 108.800 0.004 0.000 2.143 119 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.249 119 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.249 119 G C 0.105 175.009 174.900 0.007 0.000 0.981 119 G CA 0.189 45.292 45.100 0.006 0.000 0.665 119 G HN 0.786 nan 8.290 nan 0.000 0.528 120 V N 2.097 122.015 119.914 0.007 0.000 2.472 120 V HA 0.518 4.638 4.120 -0.000 0.000 0.290 120 V C -1.680 174.424 176.094 0.017 0.000 1.037 120 V CA -1.784 60.522 62.300 0.009 0.000 0.908 120 V CB 1.767 33.593 31.823 0.005 0.000 0.985 120 V HN 0.120 nan 8.190 nan 0.000 0.454 121 P HA 0.204 nan 4.420 nan 0.000 0.271 121 P C -0.470 176.864 177.300 0.057 0.000 1.220 121 P CA 0.113 63.235 63.100 0.036 0.000 0.768 121 P CB 0.444 32.162 31.700 0.030 0.000 0.848 122 M N 2.026 121.678 119.600 0.087 0.000 2.359 122 M HA 0.483 4.963 4.480 -0.000 0.000 0.322 122 M C 0.821 177.241 176.300 0.200 0.000 1.166 122 M CA -0.674 54.701 55.300 0.125 0.000 1.067 122 M CB 1.296 33.960 32.600 0.106 0.000 1.523 122 M HN 0.320 nan 8.290 nan 0.000 0.467 123 A N 2.378 125.383 122.820 0.309 0.000 2.327 123 A HA 0.525 4.845 4.320 -0.000 0.000 0.255 123 A C -2.455 175.330 177.584 0.335 0.000 1.099 123 A CA -1.296 50.927 52.037 0.311 0.000 0.801 123 A CB -0.722 18.498 19.000 0.368 0.000 1.062 123 A HN 0.434 nan 8.150 nan 0.000 0.496 124 P HA 0.216 nan 4.420 nan 0.000 0.265 124 P C -0.717 176.649 177.300 0.109 0.000 1.193 124 P CA 0.842 64.019 63.100 0.128 0.000 0.765 124 P CB 0.324 32.078 31.700 0.089 0.000 0.823 125 H N 1.146 120.081 119.070 -0.226 0.000 3.017 125 H HA 0.572 5.128 4.556 -0.000 0.000 0.346 125 H C -1.431 173.718 175.328 -0.300 0.000 1.286 125 H CA -1.016 54.692 56.048 -0.567 0.000 1.120 125 H CB 0.707 29.828 29.762 -1.068 0.000 1.860 125 H HN 0.177 nan 8.280 nan 0.000 0.542 126 I N 1.689 122.085 120.570 -0.290 0.000 2.474 126 I HA 0.174 4.344 4.170 -0.000 0.000 0.294 126 I C -0.387 175.723 176.117 -0.013 0.000 1.005 126 I CA -0.763 60.442 61.300 -0.159 0.000 1.113 126 I CB 1.649 39.559 38.000 -0.151 0.000 1.289 126 I HN 0.412 nan 8.210 nan 0.000 0.436 127 N N 7.425 126.205 118.700 0.133 0.000 2.434 127 N HA 0.498 5.238 4.740 -0.000 0.000 0.272 127 N C -0.861 174.781 175.510 0.220 0.000 1.040 127 N CA -0.203 52.996 53.050 0.249 0.000 0.956 127 N CB 1.949 40.659 38.487 0.371 0.000 1.108 127 N HN 0.378 nan 8.380 nan 0.000 0.481 128 I N 0.908 121.607 120.570 0.216 0.000 2.474 128 I HA 0.225 4.395 4.170 -0.000 0.000 0.294 128 I C 0.004 176.247 176.117 0.210 0.000 1.005 128 I CA -0.455 60.932 61.300 0.144 0.000 1.113 128 I CB 1.735 39.786 38.000 0.084 0.000 1.289 128 I HN 0.227 nan 8.210 nan 0.000 0.436 129 S N 5.949 121.710 115.700 0.102 0.000 2.561 129 S HA 0.574 5.044 4.470 -0.000 0.000 0.303 129 S C -0.947 173.533 174.600 -0.199 0.000 1.110 129 S CA -0.443 57.752 58.200 -0.008 0.000 1.034 129 S CB 1.630 64.892 63.200 0.103 0.000 1.010 129 S HN 0.393 nan 8.310 nan 0.000 0.482 130 L N 4.499 125.490 121.223 -0.387 0.000 2.313 130 L HA 0.785 5.125 4.340 -0.000 0.000 0.283 130 L C -1.843 174.739 176.870 -0.481 0.000 1.013 130 L CA -0.125 54.528 54.840 -0.312 0.000 0.816 130 L CB 0.343 42.306 42.059 -0.160 0.000 1.236 130 L HN 0.515 nan 8.230 nan 0.000 0.419 131 F N 4.311 124.286 119.950 0.042 0.000 2.551 131 F HA 0.932 5.459 4.527 -0.000 0.000 0.316 131 F C 0.253 176.095 175.800 0.071 0.000 1.089 131 F CA -0.116 57.938 58.000 0.089 0.000 0.915 131 F CB 2.089 41.218 39.000 0.216 0.000 1.186 131 F HN 0.751 nan 8.300 nan 0.000 0.456 132 A N 1.815 124.749 122.820 0.191 0.000 2.544 132 A HA 0.632 4.952 4.320 -0.000 0.000 0.291 132 A C -1.152 176.452 177.584 0.034 0.000 1.055 132 A CA -1.195 50.899 52.037 0.096 0.000 0.651 132 A CB 1.248 20.288 19.000 0.067 0.000 1.296 132 A HN 0.883 nan 8.150 nan 0.000 0.431 133 R N 0.205 120.704 120.500 -0.002 0.000 2.570 133 R HA 0.451 4.791 4.340 -0.000 0.000 0.277 133 R C 0.898 177.192 176.300 -0.010 0.000 1.039 133 R CA 1.075 57.161 56.100 -0.023 0.000 1.065 133 R CB 0.251 30.521 30.300 -0.049 0.000 0.964 133 R HN 2.537 nan 8.270 nan 0.000 0.428 134 G N 2.853 111.644 108.800 -0.015 0.000 2.195 134 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 134 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 134 G C 0.066 174.949 174.900 -0.028 0.000 0.984 134 G CA 0.113 45.203 45.100 -0.015 0.000 0.633 134 G HN 0.581 nan 8.290 nan 0.000 0.525 135 I N 1.864 122.416 120.570 -0.029 0.000 2.307 135 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 135 I C 0.867 176.958 176.117 -0.044 0.000 1.021 135 I CA -0.885 60.379 61.300 -0.060 0.000 1.224 135 I CB 1.245 39.197 38.000 -0.080 0.000 1.376 135 I HN -0.025 nan 8.210 nan 0.000 0.470 136 N N 5.758 124.420 118.700 -0.062 0.000 2.333 136 N HA 0.165 4.905 4.740 -0.000 0.000 0.178 136 N C 0.118 175.605 175.510 -0.039 0.000 1.018 136 N CA 0.835 53.861 53.050 -0.039 0.000 0.882 136 N CB 0.849 39.310 38.487 -0.042 0.000 0.984 136 N HN 0.517 nan 8.380 nan 0.000 0.434 137 I N 0.776 121.284 120.570 -0.104 0.000 2.769 137 I HA 0.149 4.319 4.170 -0.000 0.000 0.298 137 I C -0.264 175.671 176.117 -0.302 0.000 1.128 137 I CA -0.932 60.279 61.300 -0.149 0.000 1.031 137 I CB 1.731 39.618 38.000 -0.188 0.000 1.235 137 I HN 0.075 nan 8.210 nan 0.000 0.423 138 H N 6.133 124.997 119.070 -0.342 0.000 2.757 138 H HA 0.343 4.899 4.556 -0.000 0.000 0.370 138 H C -1.407 173.500 175.328 -0.702 0.000 1.172 138 H CA -0.381 55.283 56.048 -0.640 0.000 1.426 138 H CB 0.632 29.693 29.762 -1.168 0.000 1.438 138 H HN 0.512 nan 8.280 nan 0.000 0.612 139 L N 2.588 123.380 121.223 -0.717 0.000 2.317 139 L HA 0.254 4.594 4.340 -0.000 0.000 0.281 139 L C 0.150 176.770 176.870 -0.417 0.000 1.024 139 L CA -0.733 53.692 54.840 -0.692 0.000 0.810 139 L CB 1.296 42.763 42.059 -0.987 0.000 1.240 139 L HN 0.575 nan 8.230 nan 0.000 0.427 140 H N 1.311 120.371 119.070 -0.016 0.000 2.467 140 H HA 0.489 5.044 4.556 -0.000 0.000 0.326 140 H C -0.436 175.184 175.328 0.485 0.000 1.094 140 H CA -0.171 56.025 56.048 0.247 0.000 1.253 140 H CB 2.288 32.204 29.762 0.257 0.000 1.439 140 H HN 0.514 nan 8.280 nan 0.000 0.479 141 T N 2.101 117.026 114.554 0.618 0.000 2.754 141 T HA 0.537 4.887 4.350 -0.000 0.000 0.296 141 T C -0.896 174.119 174.700 0.524 0.000 1.205 141 T CA -0.787 61.652 62.100 0.565 0.000 1.009 141 T CB 1.813 70.934 68.868 0.422 0.000 1.368 141 T HN 0.614 nan 8.240 nan 0.000 0.509 142 R N 0.933 121.716 120.500 0.472 0.000 2.621 142 R HA 0.629 4.969 4.340 -0.000 0.000 0.292 142 R C -1.250 175.025 176.300 -0.042 0.000 0.969 142 R CA -0.769 55.461 56.100 0.217 0.000 0.887 142 R CB 2.060 32.473 30.300 0.188 0.000 1.180 142 R HN 0.497 nan 8.270 nan 0.000 0.450 143 L N 3.140 124.107 121.223 -0.427 0.000 2.275 143 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 143 L C -1.359 175.075 176.870 -0.727 0.000 1.046 143 L CA -0.305 54.001 54.840 -0.890 0.000 0.805 143 L CB 0.430 41.895 42.059 -0.991 0.000 1.193 143 L HN 0.550 nan 8.230 nan 0.000 0.426 144 Y N 3.457 123.383 120.300 -0.623 0.000 2.650 144 Y HA 0.558 5.107 4.550 -0.000 0.000 0.331 144 Y C -0.749 174.694 175.900 -0.761 0.000 1.082 144 Y CA -0.386 57.389 58.100 -0.542 0.000 1.171 144 Y CB 1.705 40.066 38.460 -0.165 0.000 1.326 144 Y HN 0.345 nan 8.280 nan 0.000 0.513 145 F N 0.763 120.749 119.950 0.060 0.000 2.495 145 F HA 0.218 4.745 4.527 0.000 0.000 0.327 145 F C 0.763 176.601 175.800 0.063 0.000 1.103 145 F CA -0.928 57.026 58.000 -0.076 0.000 0.949 145 F CB 1.344 40.181 39.000 -0.271 0.000 1.142 145 F HN 0.566 nan 8.300 nan 0.000 0.457 146 D N 0.101 120.700 120.400 0.331 0.000 2.269 146 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 146 D C 0.822 177.254 176.300 0.220 0.000 0.963 146 D CA 0.806 54.950 54.000 0.241 0.000 0.864 146 D CB -0.494 40.432 40.800 0.210 0.000 0.936 146 D HN 0.565 nan 8.370 nan 0.000 0.505 147 D N 0.132 120.704 120.400 0.286 0.000 2.352 147 D HA -0.038 4.601 4.640 -0.000 0.000 0.236 147 D C 0.234 176.618 176.300 0.140 0.000 1.148 147 D CA -0.018 54.100 54.000 0.195 0.000 0.844 147 D CB -0.209 40.712 40.800 0.202 0.000 0.933 147 D HN 0.152 nan 8.370 nan 0.000 0.507 148 E N -0.130 120.164 120.200 0.157 0.000 3.306 148 E HA 0.274 4.624 4.350 -0.000 0.000 0.197 148 E C 1.091 177.752 176.600 0.102 0.000 0.980 148 E CA -0.214 56.262 56.400 0.126 0.000 1.259 148 E CB 0.979 30.785 29.700 0.176 0.000 1.112 148 E HN 0.276 nan 8.360 nan 0.000 0.458 149 A N 0.770 123.640 122.820 0.083 0.000 1.971 149 A HA -0.321 3.999 4.320 -0.000 0.000 0.222 149 A C 2.120 179.726 177.584 0.037 0.000 1.182 149 A CA 1.760 53.830 52.037 0.055 0.000 0.649 149 A CB -0.207 18.823 19.000 0.049 0.000 0.818 149 A HN 0.247 nan 8.150 nan 0.000 0.458 150 Q N -1.146 118.677 119.800 0.039 0.000 2.020 150 Q HA 0.015 4.355 4.340 -0.000 0.000 0.198 150 Q C 2.506 178.523 176.000 0.028 0.000 0.974 150 Q CA 1.390 57.209 55.803 0.027 0.000 0.829 150 Q CB -0.353 28.399 28.738 0.023 0.000 0.894 150 Q HN 0.686 nan 8.270 nan 0.000 0.433 151 A N 1.304 124.150 122.820 0.044 0.000 1.930 151 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 151 A C 1.715 179.332 177.584 0.054 0.000 1.175 151 A CA 1.485 53.555 52.037 0.055 0.000 0.627 151 A CB -0.518 18.527 19.000 0.076 0.000 0.815 151 A HN 0.302 nan 8.150 nan 0.000 0.443 152 N N 0.776 119.505 118.700 0.049 0.000 2.205 152 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 152 N C 1.742 177.214 175.510 -0.062 0.000 1.015 152 N CA 1.517 54.552 53.050 -0.025 0.000 0.862 152 N CB -0.561 37.897 38.487 -0.049 0.000 0.986 152 N HN 0.494 nan 8.380 nan 0.000 0.429 153 A N 1.169 123.974 122.820 -0.026 0.000 2.015 153 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 153 A C 1.651 179.220 177.584 -0.025 0.000 1.163 153 A CA 1.107 53.127 52.037 -0.029 0.000 0.646 153 A CB 0.003 18.996 19.000 -0.012 0.000 0.806 153 A HN 0.188 nan 8.150 nan 0.000 0.448 154 K N -0.970 119.424 120.400 -0.010 0.000 2.373 154 K HA 0.147 4.467 4.320 -0.000 0.000 0.202 154 K C 0.064 176.663 176.600 -0.002 0.000 1.025 154 K CA -0.188 56.096 56.287 -0.005 0.000 1.115 154 K CB -0.647 31.856 32.500 0.005 0.000 0.858 154 K HN 0.362 nan 8.250 nan 0.000 0.525 155 C N 4.844 124.138 119.300 -0.011 0.000 2.633 155 C HA 0.085 4.545 4.460 -0.000 0.000 0.415 155 C C -0.789 174.190 174.990 -0.017 0.000 1.393 155 C CA -1.391 57.629 59.018 0.003 0.000 1.700 155 C CB 0.289 28.020 27.740 -0.015 0.000 2.541 155 C HN 0.326 nan 8.230 nan 0.000 0.603 156 P HA -0.044 nan 4.420 nan 0.000 0.233 156 P C 1.256 178.539 177.300 -0.028 0.000 1.167 156 P CA 1.095 64.185 63.100 -0.017 0.000 0.770 156 P CB 0.140 31.831 31.700 -0.015 0.000 0.837 157 V N -0.413 119.480 119.914 -0.034 0.000 2.575 157 V HA -0.082 4.038 4.120 -0.000 0.000 0.242 157 V C 2.448 178.536 176.094 -0.010 0.000 1.045 157 V CA 0.849 63.115 62.300 -0.056 0.000 1.065 157 V CB -0.929 30.821 31.823 -0.122 0.000 0.717 157 V HN -0.014 nan 8.190 nan 0.000 0.467 158 L N 1.054 122.239 121.223 -0.063 0.000 2.131 158 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 158 L C 1.976 178.813 176.870 -0.054 0.000 1.092 158 L CA 1.719 56.488 54.840 -0.119 0.000 0.759 158 L CB -1.006 40.857 42.059 -0.328 0.000 0.903 158 L HN 0.375 nan 8.230 nan 0.000 0.435 159 N N -0.998 117.676 118.700 -0.042 0.000 2.521 159 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 159 N C 1.695 177.207 175.510 0.003 0.000 1.146 159 N CA 0.411 53.448 53.050 -0.022 0.000 0.893 159 N CB -0.027 38.447 38.487 -0.022 0.000 0.975 159 N HN 0.356 nan 8.380 nan 0.000 0.451 160 L N 0.346 121.583 121.223 0.023 0.000 2.395 160 L HA 0.138 4.477 4.340 -0.000 0.000 0.218 160 L C 0.469 177.376 176.870 0.063 0.000 1.130 160 L CA 0.341 55.207 54.840 0.043 0.000 0.826 160 L CB 0.000 42.093 42.059 0.055 0.000 0.941 160 L HN 0.036 nan 8.230 nan 0.000 0.451 161 I N 0.185 120.792 120.570 0.062 0.000 2.379 161 I HA -0.033 4.137 4.170 -0.000 0.000 0.290 161 I C 1.290 177.415 176.117 0.013 0.000 1.063 161 I CA 0.056 61.383 61.300 0.046 0.000 1.351 161 I CB 1.131 39.151 38.000 0.034 0.000 1.410 161 I HN 0.132 nan 8.210 nan 0.000 0.505 162 E N 4.081 124.287 120.200 0.010 0.000 2.107 162 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 162 E C 0.160 176.755 176.600 -0.008 0.000 0.982 162 E CA 0.795 57.196 56.400 0.002 0.000 0.809 162 E CB 0.213 29.915 29.700 0.003 0.000 0.756 162 E HN 0.543 nan 8.360 nan 0.000 0.459 163 Q N 0.422 120.213 119.800 -0.014 0.000 2.368 163 Q HA 0.139 4.479 4.340 -0.000 0.000 0.256 163 Q C -1.943 174.041 176.000 -0.027 0.000 0.980 163 Q CA -1.960 53.831 55.803 -0.021 0.000 0.887 163 Q CB 1.267 29.991 28.738 -0.024 0.000 1.221 163 Q HN -0.030 nan 8.270 nan 0.000 0.458 164 P HA -0.252 nan 4.420 nan 0.000 0.219 164 P C 0.793 178.072 177.300 -0.035 0.000 1.161 164 P CA 1.595 64.677 63.100 -0.030 0.000 0.909 164 P CB 0.426 32.111 31.700 -0.024 0.000 0.793 165 Q N -1.158 118.622 119.800 -0.033 0.000 2.376 165 Q HA -0.149 4.191 4.340 -0.000 0.000 0.211 165 Q C 2.080 178.052 176.000 -0.047 0.000 0.986 165 Q CA 1.329 57.111 55.803 -0.036 0.000 0.886 165 Q CB -0.745 27.971 28.738 -0.036 0.000 0.927 165 Q HN 0.356 nan 8.270 nan 0.000 0.457 166 R N -0.253 120.216 120.500 -0.052 0.000 2.140 166 R HA 0.135 4.475 4.340 -0.000 0.000 0.213 166 R C 2.003 178.261 176.300 -0.070 0.000 1.059 166 R CA 0.439 56.498 56.100 -0.070 0.000 1.000 166 R CB 0.083 30.340 30.300 -0.072 0.000 0.910 166 R HN 0.235 nan 8.270 nan 0.000 0.455 167 R N 0.756 121.221 120.500 -0.058 0.000 2.120 167 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 167 R C 1.730 178.001 176.300 -0.049 0.000 1.123 167 R CA 1.248 57.309 56.100 -0.065 0.000 0.975 167 R CB -0.139 30.113 30.300 -0.081 0.000 0.866 167 R HN 0.269 nan 8.270 nan 0.000 0.446 168 E N 0.002 120.180 120.200 -0.036 0.000 2.333 168 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 168 E C 1.715 178.321 176.600 0.010 0.000 1.007 168 E CA 1.540 57.933 56.400 -0.012 0.000 0.845 168 E CB 0.058 29.749 29.700 -0.015 0.000 0.766 168 E HN 0.444 nan 8.360 nan 0.000 0.507 169 T N -1.533 113.008 114.554 -0.021 0.000 3.072 169 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 169 T C 1.502 176.256 174.700 0.091 0.000 1.127 169 T CA 0.509 62.588 62.100 -0.034 0.000 1.107 169 T CB -0.001 68.793 68.868 -0.123 0.000 0.910 169 T HN 0.106 nan 8.240 nan 0.000 0.513 170 L N -0.217 121.101 121.223 0.158 0.000 2.607 170 L HA 0.469 4.809 4.340 -0.000 0.000 0.228 170 L C 0.384 177.439 176.870 0.309 0.000 1.123 170 L CA -0.080 54.955 54.840 0.325 0.000 0.890 170 L CB 0.065 42.253 42.059 0.216 0.000 1.103 170 L HN 0.274 nan 8.230 nan 0.000 0.468 171 I N 1.099 121.804 120.570 0.224 0.000 2.297 171 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 171 I C 0.695 176.950 176.117 0.230 0.000 1.033 171 I CA -0.214 61.183 61.300 0.162 0.000 1.253 171 I CB 1.331 39.389 38.000 0.096 0.000 1.396 171 I HN -0.021 nan 8.210 nan 0.000 0.476 172 A N 5.536 128.451 122.820 0.158 0.000 2.440 172 A HA 0.589 4.909 4.320 -0.000 0.000 0.251 172 A C 0.410 178.190 177.584 0.328 0.000 1.089 172 A CA -0.496 51.709 52.037 0.280 0.000 0.779 172 A CB 0.178 19.279 19.000 0.170 0.000 1.022 172 A HN 0.698 nan 8.150 nan 0.000 0.492 173 K N 2.748 123.323 120.400 0.291 0.000 2.285 173 K HA 0.393 4.713 4.320 -0.000 0.000 0.286 173 K C 0.226 176.959 176.600 0.221 0.000 1.072 173 K CA -0.433 55.991 56.287 0.228 0.000 0.913 173 K CB 0.245 32.821 32.500 0.127 0.000 1.067 173 K HN 0.894 nan 8.250 nan 0.000 0.479 174 R N 1.548 122.163 120.500 0.193 0.000 2.489 174 R HA 0.336 4.676 4.340 -0.000 0.000 0.287 174 R C 0.230 176.455 176.300 -0.124 0.000 1.053 174 R CA 0.652 56.674 56.100 -0.130 0.000 1.036 174 R CB -0.374 29.854 30.300 -0.120 0.000 0.966 174 R HN 1.009 nan 8.270 nan 0.000 0.432 175 C N 0.609 119.787 119.300 -0.204 0.000 3.311 175 C HA 0.675 5.135 4.460 -0.000 0.000 0.366 175 C C -1.105 173.796 174.990 -0.147 0.000 1.694 175 C CA -0.941 58.006 59.018 -0.118 0.000 1.244 175 C CB 1.601 29.303 27.740 -0.063 0.000 2.038 175 C HN 0.839 nan 8.230 nan 0.000 0.436 176 E N -0.407 119.740 120.200 -0.089 0.000 2.340 176 E HA 0.736 5.086 4.350 -0.000 0.000 0.273 176 E C -1.849 174.723 176.600 -0.046 0.000 0.891 176 E CA -0.568 55.789 56.400 -0.071 0.000 0.757 176 E CB 2.570 32.238 29.700 -0.054 0.000 1.231 176 E HN 0.598 nan 8.360 nan 0.000 0.439 177 V N 2.568 122.462 119.914 -0.033 0.000 2.624 177 V HA 0.093 4.213 4.120 -0.000 0.000 0.294 177 V C -1.172 174.922 176.094 0.000 0.000 1.077 177 V CA -0.742 61.548 62.300 -0.017 0.000 0.905 177 V CB 1.613 33.424 31.823 -0.020 0.000 1.025 177 V HN 0.913 nan 8.190 nan 0.000 0.440 178 D N 3.870 124.272 120.400 0.003 0.000 2.689 178 D HA -0.135 4.505 4.640 -0.000 0.000 0.237 178 D C 1.164 177.470 176.300 0.010 0.000 1.148 178 D CA 1.643 55.650 54.000 0.011 0.000 0.656 178 D CB -0.735 40.079 40.800 0.023 0.000 1.050 178 D HN 1.546 nan 8.370 nan 0.000 0.426 179 G N -0.354 108.446 108.800 -0.001 0.000 2.273 179 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 179 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 179 G C 0.092 174.991 174.900 -0.001 0.000 1.047 179 G CA 0.602 45.699 45.100 -0.004 0.000 0.869 179 G HN 0.500 nan 8.290 nan 0.000 0.502 180 K N 0.354 120.753 120.400 -0.001 0.000 2.378 180 K HA 0.650 4.970 4.320 -0.000 0.000 0.252 180 K C 0.412 176.996 176.600 -0.027 0.000 0.931 180 K CA -0.436 55.857 56.287 0.009 0.000 0.794 180 K CB 1.047 33.571 32.500 0.040 0.000 1.181 180 K HN 0.021 nan 8.250 nan 0.000 0.425 181 T N 2.373 116.904 114.554 -0.038 0.000 2.867 181 T HA 0.488 4.838 4.350 -0.000 0.000 0.297 181 T C -0.408 174.215 174.700 -0.129 0.000 0.989 181 T CA 0.168 62.197 62.100 -0.119 0.000 1.159 181 T CB 0.439 69.252 68.868 -0.092 0.000 0.928 181 T HN 0.591 nan 8.240 nan 0.000 0.538 182 A N 3.296 125.959 122.820 -0.260 0.000 2.539 182 A HA 0.754 5.074 4.320 -0.000 0.000 0.296 182 A C -1.772 175.629 177.584 -0.306 0.000 1.073 182 A CA -0.903 51.042 52.037 -0.152 0.000 0.700 182 A CB 1.293 20.239 19.000 -0.091 0.000 1.296 182 A HN 0.740 nan 8.150 nan 0.000 0.405 183 Y N 0.302 120.654 120.300 0.085 0.000 2.376 183 Y HA 0.643 5.193 4.550 -0.000 0.000 0.340 183 Y C 0.398 176.341 175.900 0.071 0.000 0.965 183 Y CA -0.554 57.622 58.100 0.127 0.000 1.078 183 Y CB 1.845 40.458 38.460 0.254 0.000 1.193 183 Y HN 0.767 nan 8.280 nan 0.000 0.452 184 R N 3.388 124.010 120.500 0.204 0.000 2.294 184 R HA 0.500 4.839 4.340 -0.000 0.000 0.319 184 R C -2.026 174.408 176.300 0.224 0.000 0.984 184 R CA -0.470 55.692 56.100 0.104 0.000 0.861 184 R CB 0.546 30.865 30.300 0.033 0.000 1.104 184 R HN 0.667 nan 8.270 nan 0.000 0.451 185 F N 4.464 124.421 119.950 0.012 0.000 2.610 185 F HA 0.350 4.877 4.527 -0.000 0.000 0.355 185 F C -1.298 174.604 175.800 0.169 0.000 1.140 185 F CA -1.051 57.024 58.000 0.125 0.000 1.037 185 F CB 1.163 40.307 39.000 0.240 0.000 1.287 185 F HN 0.514 nan 8.300 nan 0.000 0.457 186 D N 6.329 126.601 120.400 -0.214 0.000 2.168 186 D HA 0.463 5.103 4.640 -0.000 0.000 0.246 186 D C -0.178 175.916 176.300 -0.343 0.000 1.050 186 D CA 0.090 54.022 54.000 -0.114 0.000 0.857 186 D CB 2.285 43.114 40.800 0.048 0.000 1.169 186 D HN 0.394 nan 8.370 nan 0.000 0.453 187 I N 2.145 122.640 120.570 -0.124 0.000 2.404 187 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 187 I C 0.281 176.456 176.117 0.097 0.000 0.992 187 I CA -0.770 60.463 61.300 -0.111 0.000 1.149 187 I CB 1.393 39.417 38.000 0.039 0.000 1.315 187 I HN -0.033 nan 8.210 nan 0.000 0.446 188 R N 6.190 126.725 120.500 0.058 0.000 2.343 188 R HA 0.448 4.788 4.340 -0.000 0.000 0.320 188 R C 0.451 176.833 176.300 0.138 0.000 0.956 188 R CA -0.559 55.607 56.100 0.110 0.000 0.836 188 R CB 2.084 32.385 30.300 0.000 0.000 1.151 188 R HN 0.664 nan 8.270 nan 0.000 0.450 189 I N 0.741 121.421 120.570 0.183 0.000 2.617 189 I HA -0.123 4.047 4.170 -0.000 0.000 0.256 189 I C 0.973 177.210 176.117 0.201 0.000 1.167 189 I CA 1.160 62.608 61.300 0.247 0.000 1.469 189 I CB 0.215 38.297 38.000 0.136 0.000 1.098 189 I HN 0.489 nan 8.210 nan 0.000 0.436 190 Q N -0.254 119.609 119.800 0.104 0.000 2.435 190 Q HA 0.479 4.819 4.340 -0.000 0.000 0.282 190 Q C -0.424 175.588 176.000 0.020 0.000 1.020 190 Q CA 0.012 55.853 55.803 0.063 0.000 0.820 190 Q CB 2.125 30.891 28.738 0.046 0.000 1.436 190 Q HN 0.228 nan 8.270 nan 0.000 0.395 191 G N 1.905 110.705 108.800 0.000 0.000 2.482 191 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.214 191 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.214 191 G C -0.876 174.000 174.900 -0.040 0.000 1.271 191 G CA -0.209 44.877 45.100 -0.023 0.000 0.944 191 G HN 0.679 nan 8.290 nan 0.000 0.568 192 E N 1.592 121.758 120.200 -0.056 0.000 2.585 192 E HA 0.338 4.688 4.350 -0.000 0.000 0.252 192 E C 1.425 177.975 176.600 -0.084 0.000 0.981 192 E CA 1.437 57.795 56.400 -0.069 0.000 0.943 192 E CB -0.310 29.342 29.700 -0.080 0.000 0.923 192 E HN 2.264 nan 8.360 nan 0.000 0.486 193 G N 4.151 112.903 108.800 -0.081 0.000 2.179 193 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 193 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 193 G C 0.181 175.016 174.900 -0.109 0.000 1.010 193 G CA 0.699 45.742 45.100 -0.095 0.000 0.736 193 G HN 0.695 nan 8.290 nan 0.000 0.513 194 E N 0.861 121.003 120.200 -0.096 0.000 2.608 194 E HA 0.224 4.574 4.350 -0.000 0.000 0.259 194 E C 0.876 177.347 176.600 -0.216 0.000 0.951 194 E CA 0.601 56.940 56.400 -0.103 0.000 0.945 194 E CB 0.242 29.900 29.700 -0.069 0.000 0.916 194 E HN 0.290 nan 8.360 nan 0.000 0.477 195 T N 3.061 117.419 114.554 -0.327 0.000 2.898 195 T HA 0.100 4.450 4.350 -0.000 0.000 0.301 195 T C -0.029 174.153 174.700 -0.864 0.000 1.049 195 T CA -0.747 61.043 62.100 -0.516 0.000 1.095 195 T CB 1.070 69.604 68.868 -0.556 0.000 0.976 195 T HN 0.283 nan 8.240 nan 0.000 0.539 196 V N 2.909 122.410 119.914 -0.690 0.000 2.686 196 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 196 V C -0.476 174.983 176.094 -1.058 0.000 1.055 196 V CA 0.121 61.996 62.300 -0.709 0.000 1.050 196 V CB 0.029 31.550 31.823 -0.503 0.000 0.984 196 V HN 0.634 nan 8.190 nan 0.000 0.482 197 F N 3.767 123.500 119.950 -0.361 0.000 2.551 197 F HA 0.679 5.206 4.527 0.000 0.000 0.316 197 F C -0.280 175.338 175.800 -0.304 0.000 1.089 197 F CA -0.852 56.956 58.000 -0.320 0.000 0.915 197 F CB 1.450 40.372 39.000 -0.131 0.000 1.186 197 F HN 0.240 nan 8.300 nan 0.000 0.456 198 F N 0.570 120.733 119.950 0.355 0.000 2.450 198 F HA 0.505 5.031 4.527 -0.000 0.000 0.328 198 F C -0.055 175.829 175.800 0.140 0.000 1.068 198 F CA -0.819 57.335 58.000 0.258 0.000 1.007 198 F CB 0.995 40.205 39.000 0.350 0.000 1.251 198 F HN 0.282 nan 8.300 nan 0.000 0.492 199 D N 0.574 121.165 120.400 0.318 0.000 2.619 199 D HA 0.596 5.236 4.640 -0.000 0.000 0.241 199 D C -1.154 175.237 176.300 0.152 0.000 1.087 199 D CA -0.202 53.829 54.000 0.052 0.000 0.851 199 D CB 1.571 42.411 40.800 0.067 0.000 1.474 199 D HN 0.349 nan 8.370 nan 0.000 0.478 200 F N 0.000 119.942 119.950 -0.013 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 200 F CB 0.000 38.928 39.000 -0.121 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574