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 1yko_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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.681 122.252 120.570 0.002 0.000 2.379 2 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 2 I C 0.151 176.269 176.117 0.002 0.000 1.063 2 I CA -0.003 61.298 61.300 0.002 0.000 1.351 2 I CB 0.239 38.241 38.000 0.002 0.000 1.410 2 I HN 0.252 nan 8.210 nan 0.000 0.505 3 E N 6.245 126.446 120.200 0.002 0.000 2.158 3 E HA 0.425 4.775 4.350 -0.000 0.000 0.271 3 E C -0.548 176.053 176.600 0.002 0.000 0.911 3 E CA -0.912 55.489 56.400 0.002 0.000 0.767 3 E CB 2.694 32.395 29.700 0.001 0.000 1.120 3 E HN 0.245 nan 8.360 nan 0.000 0.405 4 L N 1.617 122.841 121.223 0.002 0.000 2.440 4 L HA 0.374 4.714 4.340 -0.000 0.000 0.262 4 L C 0.366 177.237 176.870 0.002 0.000 1.072 4 L CA -0.696 54.145 54.840 0.002 0.000 0.798 4 L CB 0.293 42.354 42.059 0.003 0.000 1.307 4 L HN 0.445 nan 8.230 nan 0.000 0.475 5 L N 1.748 122.973 121.223 0.002 0.000 2.453 5 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 5 L C -1.829 175.042 176.870 0.002 0.000 1.182 5 L CA -1.477 53.364 54.840 0.002 0.000 0.858 5 L CB -0.013 42.047 42.059 0.001 0.000 1.120 5 L HN 0.473 nan 8.230 nan 0.000 0.474 6 P HA 0.109 nan 4.420 nan 0.000 0.275 6 P C -0.609 176.694 177.300 0.004 0.000 1.228 6 P CA -0.533 62.569 63.100 0.003 0.000 0.786 6 P CB 0.599 32.300 31.700 0.002 0.000 0.927 7 E N 0.949 121.153 120.200 0.006 0.000 2.383 7 E HA 0.074 4.424 4.350 -0.000 0.000 0.264 7 E C -0.498 176.108 176.600 0.010 0.000 1.050 7 E CA -0.245 56.161 56.400 0.010 0.000 0.896 7 E CB 0.419 30.128 29.700 0.014 0.000 0.982 7 E HN 0.341 nan 8.360 nan 0.000 0.424 8 T N 5.976 120.537 114.554 0.012 0.000 2.867 8 T HA 0.108 4.458 4.350 -0.000 0.000 0.297 8 T C -2.195 172.515 174.700 0.017 0.000 0.989 8 T CA -0.839 61.268 62.100 0.012 0.000 1.159 8 T CB 0.442 69.316 68.868 0.011 0.000 0.928 8 T HN 0.384 nan 8.240 nan 0.000 0.538 9 P HA 0.170 nan 4.420 nan 0.000 0.268 9 P C -0.266 177.048 177.300 0.024 0.000 1.205 9 P CA -0.256 62.852 63.100 0.014 0.000 0.771 9 P CB 0.538 32.242 31.700 0.007 0.000 0.858 10 S N 2.370 118.089 115.700 0.031 0.000 2.592 10 S HA 0.236 4.706 4.470 -0.000 0.000 0.271 10 S C -0.519 174.103 174.600 0.037 0.000 1.326 10 S CA -0.356 57.876 58.200 0.054 0.000 1.024 10 S CB -0.039 63.205 63.200 0.072 0.000 0.921 10 S HN 0.279 nan 8.310 nan 0.000 0.527 11 Q N 1.343 121.172 119.800 0.048 0.000 2.421 11 Q HA 0.279 4.619 4.340 -0.000 0.000 0.280 11 Q C -0.403 175.626 176.000 0.048 0.000 1.085 11 Q CA -0.593 55.230 55.803 0.032 0.000 0.807 11 Q CB 1.626 30.376 28.738 0.019 0.000 1.405 11 Q HN 0.798 nan 8.270 nan 0.000 0.419 12 T N -0.017 114.556 114.554 0.032 0.000 2.937 12 T HA 0.142 4.492 4.350 -0.000 0.000 0.316 12 T C 1.178 175.899 174.700 0.034 0.000 1.079 12 T CA 0.787 62.910 62.100 0.038 0.000 1.131 12 T CB 0.465 69.339 68.868 0.010 0.000 1.000 12 T HN 0.622 nan 8.240 nan 0.000 0.549 13 A N 3.581 126.433 122.820 0.054 0.000 2.067 13 A HA 0.457 4.777 4.320 -0.000 0.000 0.219 13 A C 1.477 179.027 177.584 -0.056 0.000 1.158 13 A CA 1.042 53.075 52.037 -0.008 0.000 0.661 13 A CB -1.407 17.598 19.000 0.008 0.000 0.801 13 A HN 2.032 nan 8.150 nan 0.000 0.452 14 G N -1.482 107.290 108.800 -0.048 0.000 2.814 14 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.677 14 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.677 14 G C -1.204 173.593 174.900 -0.172 0.000 1.429 14 G CA -0.196 44.852 45.100 -0.088 0.000 0.868 14 G HN 0.181 nan 8.290 nan 0.000 0.553 15 P HA -0.061 nan 4.420 nan 0.000 0.219 15 P C 0.782 177.793 177.300 -0.482 0.000 1.150 15 P CA 1.598 64.423 63.100 -0.458 0.000 0.814 15 P CB -0.018 31.244 31.700 -0.731 0.000 0.787 16 Y N -0.777 119.503 120.300 -0.032 0.000 2.596 16 Y HA 0.144 4.694 4.550 -0.000 0.000 0.316 16 Y C 2.188 178.025 175.900 -0.106 0.000 1.156 16 Y CA -0.705 57.374 58.100 -0.035 0.000 1.300 16 Y CB -1.189 37.260 38.460 -0.019 0.000 1.130 16 Y HN -0.216 nan 8.280 nan 0.000 0.518 17 V N -0.055 119.764 119.914 -0.159 0.000 2.568 17 V HA -0.341 3.779 4.120 -0.000 0.000 0.253 17 V C 1.770 177.694 176.094 -0.283 0.000 1.072 17 V CA 2.287 64.413 62.300 -0.290 0.000 1.084 17 V CB -0.288 31.290 31.823 -0.408 0.000 0.676 17 V HN 0.606 nan 8.190 nan 0.000 0.469 18 H N 0.127 119.175 119.070 -0.037 0.000 2.491 18 H HA -0.044 4.512 4.556 0.000 0.000 0.290 18 H C 2.157 177.462 175.328 -0.037 0.000 1.050 18 H CA 1.683 57.723 56.048 -0.013 0.000 1.309 18 H CB -0.190 29.621 29.762 0.081 0.000 1.392 18 H HN 0.675 nan 8.280 nan 0.000 0.554 19 I N -2.203 118.417 120.570 0.084 0.000 2.830 19 I HA 0.071 4.241 4.170 -0.000 0.000 0.263 19 I C 1.974 178.073 176.117 -0.030 0.000 1.230 19 I CA 1.470 62.785 61.300 0.025 0.000 1.480 19 I CB 0.157 38.169 38.000 0.020 0.000 1.095 19 I HN 0.135 nan 8.210 nan 0.000 0.455 20 G N 0.896 109.654 108.800 -0.070 0.000 2.759 20 G HA2 0.319 4.278 3.960 -0.000 0.000 0.208 20 G HA3 0.319 4.278 3.960 -0.000 0.000 0.208 20 G C 1.257 176.080 174.900 -0.128 0.000 1.076 20 G CA -0.059 44.982 45.100 -0.098 0.000 0.789 20 G HN 0.359 nan 8.290 nan 0.000 0.546 21 L N -0.268 120.842 121.223 -0.188 0.000 2.920 21 L HA 0.506 4.846 4.340 -0.000 0.000 0.257 21 L C 0.910 177.797 176.870 0.029 0.000 1.150 21 L CA 0.265 54.980 54.840 -0.207 0.000 0.959 21 L CB 1.087 42.716 42.059 -0.718 0.000 1.321 21 L HN 0.163 nan 8.230 nan 0.000 0.555 22 A N -0.137 122.700 122.820 0.028 0.000 3.422 22 A HA 0.409 4.729 4.320 -0.000 0.000 0.271 22 A C 0.469 177.962 177.584 -0.151 0.000 1.104 22 A CA -0.316 51.722 52.037 0.002 0.000 0.899 22 A CB 0.086 19.308 19.000 0.370 0.000 1.309 22 A HN 0.059 nan 8.150 nan 0.000 0.580 23 L N 0.340 121.457 121.223 -0.177 0.000 2.013 23 L HA -0.202 4.137 4.340 -0.000 0.000 0.212 23 L C 2.430 179.187 176.870 -0.188 0.000 1.073 23 L CA 2.552 57.304 54.840 -0.147 0.000 0.753 23 L CB -0.367 41.623 42.059 -0.116 0.000 0.890 23 L HN 0.812 nan 8.230 nan 0.000 0.432 24 E N -0.512 119.495 120.200 -0.320 0.000 2.051 24 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 24 E C 2.205 178.677 176.600 -0.214 0.000 0.991 24 E CA 1.121 57.349 56.400 -0.285 0.000 0.799 24 E CB -0.075 29.374 29.700 -0.418 0.000 0.748 24 E HN 0.470 nan 8.360 nan 0.000 0.449 25 A N 0.791 123.448 122.820 -0.273 0.000 2.019 25 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 25 A C 2.191 179.706 177.584 -0.116 0.000 1.164 25 A CA 1.446 53.391 52.037 -0.154 0.000 0.644 25 A CB -0.402 18.513 19.000 -0.142 0.000 0.805 25 A HN 0.363 nan 8.150 nan 0.000 0.449 26 A N -1.540 121.233 122.820 -0.079 0.000 2.238 26 A HA 0.411 4.731 4.320 -0.000 0.000 0.208 26 A C 1.712 179.292 177.584 -0.006 0.000 1.177 26 A CA 1.086 53.126 52.037 0.005 0.000 0.804 26 A CB -1.004 18.030 19.000 0.055 0.000 0.823 26 A HN 1.848 nan 8.150 nan 0.000 0.482 27 G N -0.390 108.389 108.800 -0.034 0.000 2.198 27 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.260 27 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.260 27 G C -0.304 174.577 174.900 -0.032 0.000 1.025 27 G CA 0.286 45.369 45.100 -0.028 0.000 0.769 27 G HN 0.497 nan 8.290 nan 0.000 0.507 28 N N 0.480 119.154 118.700 -0.044 0.000 2.335 28 N HA 0.606 5.345 4.740 -0.000 0.000 0.304 28 N C -2.344 173.135 175.510 -0.052 0.000 1.135 28 N CA -1.591 51.434 53.050 -0.042 0.000 0.817 28 N CB 1.959 40.422 38.487 -0.039 0.000 1.294 28 N HN 0.079 nan 8.380 nan 0.000 0.497 29 P HA 0.056 nan 4.420 nan 0.000 0.268 29 P C -0.076 177.195 177.300 -0.048 0.000 1.204 29 P CA -0.061 63.014 63.100 -0.042 0.000 0.768 29 P CB 0.231 31.913 31.700 -0.031 0.000 0.842 30 T N 1.380 115.902 114.554 -0.053 0.000 2.847 30 T HA 0.456 4.806 4.350 -0.000 0.000 0.279 30 T C 0.535 175.217 174.700 -0.030 0.000 0.984 30 T CA -0.725 61.343 62.100 -0.054 0.000 0.988 30 T CB 1.108 69.934 68.868 -0.070 0.000 1.040 30 T HN 0.295 nan 8.240 nan 0.000 0.528 31 R N 0.024 120.512 120.500 -0.020 0.000 2.608 31 R HA 0.352 4.692 4.340 -0.000 0.000 0.255 31 R C 1.090 177.394 176.300 0.007 0.000 1.086 31 R CA -0.855 55.242 56.100 -0.005 0.000 1.125 31 R CB 0.370 30.671 30.300 0.001 0.000 1.193 31 R HN 0.653 nan 8.270 nan 0.000 0.553 32 D N 1.004 121.413 120.400 0.015 0.000 2.106 32 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 32 D C -0.033 176.290 176.300 0.039 0.000 0.997 32 D CA 1.745 55.759 54.000 0.023 0.000 0.834 32 D CB 0.251 41.066 40.800 0.024 0.000 0.956 32 D HN 0.366 nan 8.370 nan 0.000 0.448 33 Q N 0.532 120.363 119.800 0.053 0.000 2.331 33 Q HA 0.334 4.674 4.340 -0.000 0.000 0.267 33 Q C -0.532 175.529 176.000 0.101 0.000 1.006 33 Q CA -0.455 55.400 55.803 0.086 0.000 0.818 33 Q CB 2.365 31.163 28.738 0.101 0.000 1.276 33 Q HN 0.020 nan 8.270 nan 0.000 0.450 34 E N 2.236 122.516 120.200 0.134 0.000 2.312 34 E HA 0.458 4.807 4.350 -0.000 0.000 0.267 34 E C -0.768 175.991 176.600 0.264 0.000 0.894 34 E CA -0.828 55.663 56.400 0.151 0.000 0.773 34 E CB 2.328 32.079 29.700 0.085 0.000 1.241 34 E HN 0.523 nan 8.360 nan 0.000 0.432 35 I N 1.912 122.647 120.570 0.275 0.000 2.291 35 I HA 0.318 4.487 4.170 -0.000 0.000 0.290 35 I C 0.183 176.582 176.117 0.469 0.000 1.050 35 I CA -0.328 61.173 61.300 0.335 0.000 1.245 35 I CB 0.754 38.854 38.000 0.168 0.000 1.405 35 I HN 0.255 nan 8.210 nan 0.000 0.478 36 W N 5.505 126.896 121.300 0.152 0.000 3.878 36 W HA 0.173 4.832 4.660 -0.000 0.000 0.372 36 W C 0.626 177.196 176.519 0.085 0.000 1.166 36 W CA -0.583 56.827 57.345 0.109 0.000 0.923 36 W CB 1.237 30.765 29.460 0.113 0.000 1.827 36 W HN 0.536 nan 8.180 nan 0.000 0.625 37 N N 1.286 119.659 118.700 -0.546 0.000 2.521 37 N HA -0.020 4.719 4.740 -0.000 0.000 0.188 37 N C -0.086 175.413 175.510 -0.018 0.000 1.146 37 N CA 0.489 53.303 53.050 -0.393 0.000 0.893 37 N CB -0.229 37.914 38.487 -0.573 0.000 0.975 37 N HN 0.163 nan 8.380 nan 0.000 0.451 38 R N 0.649 121.193 120.500 0.073 0.000 2.522 38 R HA 0.259 4.599 4.340 -0.000 0.000 0.290 38 R C 0.260 176.604 176.300 0.074 0.000 1.216 38 R CA -0.428 55.740 56.100 0.113 0.000 1.250 38 R CB 0.588 30.943 30.300 0.092 0.000 1.143 38 R HN 0.065 nan 8.270 nan 0.000 0.553 39 L N 1.412 122.663 121.223 0.048 0.000 2.109 39 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 39 L C 0.996 177.820 176.870 -0.076 0.000 1.086 39 L CA 1.284 56.069 54.840 -0.091 0.000 0.760 39 L CB -0.046 41.931 42.059 -0.137 0.000 0.910 39 L HN 0.435 nan 8.230 nan 0.000 0.437 40 A N -0.745 122.166 122.820 0.151 0.000 2.342 40 A HA 0.565 4.885 4.320 -0.000 0.000 0.323 40 A C -0.240 177.480 177.584 0.226 0.000 1.125 40 A CA -0.640 51.558 52.037 0.268 0.000 0.785 40 A CB 0.740 19.925 19.000 0.309 0.000 1.221 40 A HN 0.033 nan 8.150 nan 0.000 0.463 41 K N 2.171 122.695 120.400 0.207 0.000 2.098 41 K HA 0.337 4.656 4.320 -0.000 0.000 0.261 41 K C -1.876 174.839 176.600 0.193 0.000 0.987 41 K CA -1.789 54.587 56.287 0.148 0.000 0.916 41 K CB 1.096 33.652 32.500 0.094 0.000 1.039 41 K HN 0.296 nan 8.250 nan 0.000 0.455 42 P HA -0.225 nan 4.420 nan 0.000 0.218 42 P C 0.119 177.378 177.300 -0.069 0.000 1.146 42 P CA 1.399 64.456 63.100 -0.071 0.000 0.820 42 P CB 0.117 31.777 31.700 -0.067 0.000 0.778 43 D N -1.926 118.498 120.400 0.040 0.000 2.395 43 D HA 0.144 4.784 4.640 -0.000 0.000 0.226 43 D C 0.162 176.530 176.300 0.112 0.000 1.146 43 D CA -0.294 53.738 54.000 0.052 0.000 0.830 43 D CB -0.007 40.811 40.800 0.030 0.000 0.958 43 D HN -0.001 nan 8.370 nan 0.000 0.501 44 A N 2.299 125.250 122.820 0.219 0.000 2.331 44 A HA 0.472 4.792 4.320 -0.000 0.000 0.283 44 A C -2.215 175.455 177.584 0.144 0.000 1.142 44 A CA -1.257 50.887 52.037 0.179 0.000 0.812 44 A CB 0.418 19.536 19.000 0.197 0.000 1.074 44 A HN 0.075 nan 8.150 nan 0.000 0.497 45 P HA 0.450 nan 4.420 nan 0.000 0.271 45 P C 0.342 177.546 177.300 -0.160 0.000 1.216 45 P CA 0.970 64.041 63.100 -0.047 0.000 0.771 45 P CB 0.938 32.596 31.700 -0.070 0.000 0.864 46 G N 1.641 110.370 108.800 -0.118 0.000 2.371 46 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.663 46 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.663 46 G C -1.379 173.449 174.900 -0.119 0.000 1.311 46 G CA -0.821 44.167 45.100 -0.186 0.000 0.985 46 G HN 0.616 nan 8.290 nan 0.000 0.566 47 E N 0.624 120.740 120.200 -0.139 0.000 2.070 47 E HA 0.202 4.551 4.350 -0.000 0.000 0.282 47 E C -0.041 176.517 176.600 -0.070 0.000 1.104 47 E CA -0.490 55.877 56.400 -0.055 0.000 0.876 47 E CB -0.029 29.630 29.700 -0.070 0.000 1.055 47 E HN 0.466 nan 8.360 nan 0.000 0.401 48 H N 5.438 124.496 119.070 -0.020 0.000 2.975 48 H HA 0.106 4.662 4.556 -0.000 0.000 0.303 48 H C 0.411 175.764 175.328 0.042 0.000 1.023 48 H CA 0.375 56.435 56.048 0.021 0.000 1.473 48 H CB 0.163 29.948 29.762 0.037 0.000 1.498 48 H HN 0.472 nan 8.280 nan 0.000 0.549 49 I N 0.974 121.621 120.570 0.128 0.000 2.846 49 I HA 0.410 4.580 4.170 -0.000 0.000 0.307 49 I C -1.099 175.102 176.117 0.140 0.000 1.053 49 I CA -1.418 59.973 61.300 0.152 0.000 1.050 49 I CB 2.200 40.342 38.000 0.236 0.000 1.239 49 I HN 0.207 nan 8.210 nan 0.000 0.439 50 L N 5.105 126.391 121.223 0.104 0.000 2.325 50 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 50 L C -1.365 175.536 176.870 0.052 0.000 1.004 50 L CA -0.316 54.519 54.840 -0.009 0.000 0.823 50 L CB 1.377 43.398 42.059 -0.064 0.000 1.236 50 L HN 0.622 nan 8.230 nan 0.000 0.415 51 L N 6.469 127.716 121.223 0.040 0.000 2.325 51 L HA 0.686 5.026 4.340 -0.000 0.000 0.278 51 L C -0.824 175.966 176.870 -0.134 0.000 1.023 51 L CA -0.910 53.989 54.840 0.099 0.000 0.811 51 L CB 1.734 43.960 42.059 0.277 0.000 1.249 51 L HN 0.554 nan 8.230 nan 0.000 0.431 52 L N 0.638 121.642 121.223 -0.365 0.000 2.540 52 L HA 1.049 5.389 4.340 -0.000 0.000 0.256 52 L C -0.611 175.640 176.870 -1.032 0.000 1.001 52 L CA -0.452 53.915 54.840 -0.788 0.000 0.843 52 L CB 1.095 42.909 42.059 -0.408 0.000 1.436 52 L HN 0.662 nan 8.230 nan 0.000 0.410 53 G N 0.662 108.582 108.800 -1.466 0.000 2.451 53 G HA2 0.519 4.479 3.960 -0.000 0.000 0.292 53 G HA3 0.519 4.479 3.960 -0.000 0.000 0.292 53 G C -2.099 172.386 174.900 -0.690 0.000 1.427 53 G CA -0.588 43.981 45.100 -0.884 0.000 0.792 53 G HN 0.754 nan 8.290 nan 0.000 0.498 54 Q N -1.168 118.492 119.800 -0.233 0.000 2.399 54 Q HA 0.695 5.034 4.340 -0.000 0.000 0.276 54 Q C -1.066 174.859 176.000 -0.124 0.000 1.098 54 Q CA -1.023 54.658 55.803 -0.202 0.000 0.827 54 Q CB 3.251 31.759 28.738 -0.383 0.000 1.386 54 Q HN 0.384 nan 8.270 nan 0.000 0.443 55 V N 1.821 121.626 119.914 -0.181 0.000 2.448 55 V HA 0.417 4.536 4.120 -0.000 0.000 0.295 55 V C -1.312 174.623 176.094 -0.264 0.000 1.025 55 V CA -0.717 61.532 62.300 -0.085 0.000 0.859 55 V CB 0.674 32.529 31.823 0.052 0.000 0.988 55 V HN 0.613 nan 8.190 nan 0.000 0.431 56 Y N 2.558 122.881 120.300 0.038 0.000 2.409 56 Y HA 0.523 5.072 4.550 -0.000 0.000 0.339 56 Y C 0.469 176.383 175.900 0.022 0.000 1.033 56 Y CA -1.022 57.090 58.100 0.019 0.000 1.094 56 Y CB 1.475 39.929 38.460 -0.010 0.000 1.210 56 Y HN 0.827 nan 8.280 nan 0.000 0.456 57 D N 0.252 120.760 120.400 0.180 0.000 2.478 57 D HA 0.167 4.807 4.640 -0.000 0.000 0.274 57 D C 1.434 177.779 176.300 0.075 0.000 1.234 57 D CA -0.398 53.667 54.000 0.109 0.000 1.069 57 D CB 0.240 41.098 40.800 0.096 0.000 1.113 57 D HN 0.645 nan 8.370 nan 0.000 0.571 58 G N -1.223 107.603 108.800 0.043 0.000 2.509 58 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.218 58 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.218 58 G C 0.930 175.808 174.900 -0.035 0.000 1.124 58 G CA 0.128 45.234 45.100 0.010 0.000 0.776 58 G HN 0.449 nan 8.290 nan 0.000 0.547 59 N N 0.225 118.885 118.700 -0.066 0.000 2.280 59 N HA 0.118 4.858 4.740 -0.000 0.000 0.192 59 N C 1.641 176.902 175.510 -0.415 0.000 1.109 59 N CA 0.797 53.724 53.050 -0.205 0.000 0.855 59 N CB 0.639 39.034 38.487 -0.153 0.000 0.974 59 N HN 0.360 nan 8.380 nan 0.000 0.482 60 G N 0.564 109.232 108.800 -0.222 0.000 2.157 60 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.248 60 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.248 60 G C -0.284 174.621 174.900 0.008 0.000 0.979 60 G CA 0.000 45.004 45.100 -0.160 0.000 0.650 60 G HN 0.531 nan 8.290 nan 0.000 0.529 61 H N -0.638 118.532 119.070 0.166 0.000 2.482 61 H HA 0.611 5.167 4.556 -0.000 0.000 0.344 61 H C 0.946 176.344 175.328 0.116 0.000 1.151 61 H CA -0.940 55.192 56.048 0.140 0.000 1.300 61 H CB 1.092 30.896 29.762 0.070 0.000 1.494 61 H HN 0.163 nan 8.280 nan 0.000 0.542 62 L N 2.295 123.608 121.223 0.150 0.000 2.453 62 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 62 L C -0.274 176.548 176.870 -0.080 0.000 1.182 62 L CA -0.398 54.394 54.840 -0.080 0.000 0.858 62 L CB 0.581 42.554 42.059 -0.143 0.000 1.120 62 L HN 0.392 nan 8.230 nan 0.000 0.474 63 V N 5.092 124.942 119.914 -0.107 0.000 2.284 63 V HA 0.182 4.302 4.120 -0.000 0.000 0.260 63 V C 1.008 177.030 176.094 -0.121 0.000 1.084 63 V CA -0.260 61.995 62.300 -0.075 0.000 0.894 63 V CB 0.454 32.266 31.823 -0.019 0.000 1.119 63 V HN 0.692 nan 8.190 nan 0.000 0.484 64 R N 2.248 122.593 120.500 -0.259 0.000 2.363 64 R HA 0.093 4.433 4.340 -0.000 0.000 0.236 64 R C 0.078 176.248 176.300 -0.217 0.000 0.966 64 R CA 0.321 56.180 56.100 -0.402 0.000 1.100 64 R CB 0.041 29.743 30.300 -0.997 0.000 1.125 64 R HN 0.861 nan 8.270 nan 0.000 0.514 65 D N -1.478 118.921 120.400 -0.001 0.000 2.636 65 D HA -0.029 4.611 4.640 -0.000 0.000 0.270 65 D C -0.071 176.333 176.300 0.173 0.000 1.430 65 D CA -0.435 53.685 54.000 0.201 0.000 0.796 65 D CB 0.014 40.912 40.800 0.163 0.000 1.117 65 D HN -0.039 nan 8.370 nan 0.000 0.480 66 S N -0.213 115.597 115.700 0.183 0.000 2.601 66 S HA 0.597 5.066 4.470 -0.000 0.000 0.271 66 S C -0.403 174.390 174.600 0.321 0.000 1.305 66 S CA -0.816 57.497 58.200 0.187 0.000 1.022 66 S CB 0.999 64.267 63.200 0.114 0.000 0.940 66 S HN 0.222 nan 8.310 nan 0.000 0.525 67 F N 2.014 122.036 119.950 0.120 0.000 2.518 67 F HA 0.726 5.253 4.527 -0.000 0.000 0.323 67 F C -1.833 174.052 175.800 0.142 0.000 1.129 67 F CA -1.282 56.800 58.000 0.136 0.000 0.920 67 F CB 1.158 40.192 39.000 0.057 0.000 1.160 67 F HN 0.543 nan 8.300 nan 0.000 0.440 68 L N 5.160 125.974 121.223 -0.682 0.000 2.365 68 L HA 0.536 4.875 4.340 -0.000 0.000 0.273 68 L C -0.840 175.567 176.870 -0.772 0.000 1.000 68 L CA -0.480 54.004 54.840 -0.594 0.000 0.819 68 L CB 2.184 43.854 42.059 -0.648 0.000 1.284 68 L HN 0.545 nan 8.230 nan 0.000 0.418 69 E N 1.848 121.806 120.200 -0.403 0.000 2.210 69 E HA 0.654 5.004 4.350 -0.000 0.000 0.266 69 E C -1.187 175.309 176.600 -0.174 0.000 0.883 69 E CA -0.782 55.422 56.400 -0.327 0.000 0.761 69 E CB 2.855 32.581 29.700 0.043 0.000 1.156 69 E HN 0.417 nan 8.360 nan 0.000 0.412 70 V N 0.003 119.748 119.914 -0.282 0.000 2.815 70 V HA 0.638 4.758 4.120 -0.000 0.000 0.314 70 V C -0.874 175.359 176.094 0.233 0.000 1.064 70 V CA -0.881 61.389 62.300 -0.049 0.000 0.952 70 V CB 2.093 33.840 31.823 -0.127 0.000 1.020 70 V HN 0.800 nan 8.190 nan 0.000 0.439 71 W N 5.155 126.526 121.300 0.118 0.000 2.968 71 W HA 0.646 5.306 4.660 0.000 0.000 0.337 71 W C -1.376 175.300 176.519 0.262 0.000 1.060 71 W CA -0.477 57.024 57.345 0.261 0.000 1.240 71 W CB 2.073 31.710 29.460 0.295 0.000 1.370 71 W HN 1.019 nan 8.180 nan 0.000 0.459 72 Q N 3.746 123.467 119.800 -0.131 0.000 2.511 72 Q HA 0.802 5.142 4.340 -0.000 0.000 0.289 72 Q C -1.394 174.272 176.000 -0.556 0.000 1.021 72 Q CA -0.970 54.684 55.803 -0.247 0.000 0.785 72 Q CB 2.081 30.760 28.738 -0.098 0.000 1.472 72 Q HN 0.353 nan 8.270 nan 0.000 0.411 73 A N 1.035 123.339 122.820 -0.859 0.000 2.257 73 A HA 0.523 4.843 4.320 -0.000 0.000 0.289 73 A C -0.409 176.872 177.584 -0.505 0.000 1.095 73 A CA -0.050 51.404 52.037 -0.971 0.000 0.836 73 A CB 0.142 18.480 19.000 -1.104 0.000 1.111 73 A HN 0.886 nan 8.150 nan 0.000 0.497 74 D N -0.242 119.867 120.400 -0.485 0.000 2.425 74 D HA 0.396 5.035 4.640 -0.000 0.000 0.274 74 D C 1.110 177.065 176.300 -0.575 0.000 1.242 74 D CA 0.195 53.742 54.000 -0.754 0.000 1.060 74 D CB 0.045 40.489 40.800 -0.594 0.000 1.112 74 D HN 0.445 nan 8.370 nan 0.000 0.561 75 A N -0.660 121.833 122.820 -0.545 0.000 2.067 75 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 75 A C 1.708 179.129 177.584 -0.273 0.000 1.158 75 A CA 1.045 52.856 52.037 -0.376 0.000 0.661 75 A CB -0.721 18.083 19.000 -0.327 0.000 0.801 75 A HN 0.500 nan 8.150 nan 0.000 0.452 76 N N -0.860 117.688 118.700 -0.254 0.000 2.424 76 N HA 0.098 4.838 4.740 -0.000 0.000 0.178 76 N C 1.067 176.466 175.510 -0.184 0.000 1.060 76 N CA 1.115 54.056 53.050 -0.182 0.000 0.901 76 N CB 0.225 38.627 38.487 -0.142 0.000 0.979 76 N HN 0.635 nan 8.380 nan 0.000 0.451 77 G N 0.958 109.606 108.800 -0.255 0.000 2.164 77 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.212 77 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.212 77 G C -0.436 174.306 174.900 -0.262 0.000 1.031 77 G CA -0.339 44.598 45.100 -0.271 0.000 0.730 77 G HN 0.334 nan 8.290 nan 0.000 0.501 78 E N -0.723 119.311 120.200 -0.275 0.000 2.199 78 E HA 0.504 4.854 4.350 -0.000 0.000 0.269 78 E C -0.884 175.571 176.600 -0.242 0.000 0.899 78 E CA -0.947 55.350 56.400 -0.171 0.000 0.772 78 E CB 1.405 31.060 29.700 -0.075 0.000 1.155 78 E HN 0.274 nan 8.360 nan 0.000 0.408 79 Y N 2.062 122.315 120.300 -0.078 0.000 2.404 79 Y HA 0.063 4.613 4.550 0.000 0.000 0.344 79 Y C 0.287 176.184 175.900 -0.005 0.000 0.995 79 Y CA -0.525 57.492 58.100 -0.139 0.000 1.201 79 Y CB 0.848 39.247 38.460 -0.102 0.000 1.151 79 Y HN 0.197 nan 8.280 nan 0.000 0.517 80 Q N 4.325 124.205 119.800 0.134 0.000 2.490 80 Q HA 0.033 4.373 4.340 -0.000 0.000 0.226 80 Q C 0.449 176.628 176.000 0.299 0.000 1.132 80 Q CA -0.180 55.734 55.803 0.185 0.000 0.928 80 Q CB 0.651 29.486 28.738 0.163 0.000 1.299 80 Q HN 0.823 nan 8.270 nan 0.000 0.528 81 D N 0.767 121.385 120.400 0.363 0.000 2.194 81 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 81 D C 0.304 176.772 176.300 0.280 0.000 0.964 81 D CA 0.257 54.512 54.000 0.426 0.000 0.846 81 D CB 0.118 41.112 40.800 0.323 0.000 0.962 81 D HN 0.303 nan 8.370 nan 0.000 0.490 82 A N 0.701 123.641 122.820 0.200 0.000 2.785 82 A HA 0.105 4.425 4.320 -0.000 0.000 0.294 82 A C -0.698 176.985 177.584 0.165 0.000 1.597 82 A CA -0.388 51.741 52.037 0.153 0.000 1.283 82 A CB -1.468 17.593 19.000 0.103 0.000 1.088 82 A HN 0.296 nan 8.150 nan 0.000 0.568 83 Y N 3.328 123.681 120.300 0.088 0.000 2.496 83 Y HA 0.294 4.844 4.550 0.000 0.000 0.334 83 Y C 0.253 176.195 175.900 0.069 0.000 1.080 83 Y CA 0.778 58.932 58.100 0.091 0.000 1.355 83 Y CB 0.314 38.836 38.460 0.102 0.000 1.193 83 Y HN 0.709 nan 8.280 nan 0.000 0.523 84 N N 5.460 123.989 118.700 -0.285 0.000 2.452 84 N HA 0.141 4.881 4.740 -0.000 0.000 0.277 84 N C -0.408 174.922 175.510 -0.301 0.000 1.078 84 N CA -0.525 52.432 53.050 -0.156 0.000 0.947 84 N CB 1.278 39.732 38.487 -0.055 0.000 1.655 84 N HN 0.816 nan 8.380 nan 0.000 0.490 85 L N 1.815 122.937 121.223 -0.167 0.000 2.551 85 L HA 0.076 4.416 4.340 -0.000 0.000 0.228 85 L C 1.319 178.147 176.870 -0.071 0.000 1.153 85 L CA 0.817 55.583 54.840 -0.124 0.000 0.851 85 L CB 0.078 42.137 42.059 -0.000 0.000 0.959 85 L HN 0.578 nan 8.230 nan 0.000 0.451 86 E N -0.571 119.595 120.200 -0.057 0.000 2.442 86 E HA 0.009 4.358 4.350 -0.000 0.000 0.195 86 E C 0.176 176.760 176.600 -0.027 0.000 1.030 86 E CA -0.219 56.165 56.400 -0.026 0.000 0.869 86 E CB 0.264 29.959 29.700 -0.009 0.000 0.857 86 E HN 0.427 nan 8.360 nan 0.000 0.505 87 N N 0.653 119.318 118.700 -0.058 0.000 2.508 87 N HA 0.032 4.771 4.740 -0.000 0.000 0.264 87 N C 0.568 176.073 175.510 -0.009 0.000 1.216 87 N CA 0.164 53.193 53.050 -0.035 0.000 0.943 87 N CB 1.218 39.663 38.487 -0.070 0.000 1.113 87 N HN 0.021 nan 8.380 nan 0.000 0.447 88 A N 1.534 124.380 122.820 0.044 0.000 1.969 88 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 88 A C 0.372 178.052 177.584 0.160 0.000 1.169 88 A CA 1.093 53.184 52.037 0.090 0.000 0.635 88 A CB -0.166 18.892 19.000 0.096 0.000 0.810 88 A HN 0.578 nan 8.150 nan 0.000 0.445 89 F N -0.198 119.735 119.950 -0.027 0.000 2.569 89 F HA 0.537 5.064 4.527 -0.000 0.000 0.312 89 F C -1.427 174.350 175.800 -0.038 0.000 1.109 89 F CA -1.402 56.577 58.000 -0.036 0.000 0.919 89 F CB 1.521 40.485 39.000 -0.061 0.000 1.211 89 F HN -0.048 nan 8.300 nan 0.000 0.446 90 N N 3.242 121.367 118.700 -0.957 0.000 2.346 90 N HA 0.188 4.928 4.740 -0.000 0.000 0.289 90 N C -0.154 174.801 175.510 -0.925 0.000 1.027 90 N CA -0.346 52.324 53.050 -0.633 0.000 0.864 90 N CB 2.217 40.463 38.487 -0.402 0.000 1.370 90 N HN 0.573 nan 8.380 nan 0.000 0.481 91 S N 0.809 116.279 115.700 -0.384 0.000 2.515 91 S HA 0.042 4.512 4.470 -0.000 0.000 0.231 91 S C 0.237 174.944 174.600 0.180 0.000 0.987 91 S CA 0.569 58.635 58.200 -0.224 0.000 0.936 91 S CB -0.108 62.889 63.200 -0.338 0.000 0.766 91 S HN 0.497 nan 8.310 nan 0.000 0.528 92 F N 0.574 120.690 119.950 0.276 0.000 2.507 92 F HA 0.702 5.229 4.527 -0.000 0.000 0.327 92 F C 0.298 176.240 175.800 0.236 0.000 1.068 92 F CA -0.480 57.756 58.000 0.393 0.000 0.965 92 F CB 1.523 40.775 39.000 0.420 0.000 1.192 92 F HN -0.007 nan 8.300 nan 0.000 0.476 93 G N 3.785 112.147 108.800 -0.730 0.000 2.601 93 G HA2 0.584 4.544 3.960 -0.000 0.000 0.291 93 G HA3 0.584 4.544 3.960 -0.000 0.000 0.291 93 G C -2.125 172.306 174.900 -0.782 0.000 1.456 93 G CA -1.149 43.635 45.100 -0.527 0.000 0.804 93 G HN 0.628 nan 8.290 nan 0.000 0.499 94 R N -0.325 119.885 120.500 -0.483 0.000 2.744 94 R HA 0.837 5.177 4.340 -0.000 0.000 0.279 94 R C -1.246 174.635 176.300 -0.698 0.000 0.977 94 R CA -0.787 55.026 56.100 -0.478 0.000 0.906 94 R CB 2.211 32.500 30.300 -0.017 0.000 1.197 94 R HN 0.631 nan 8.270 nan 0.000 0.463 95 T N -0.362 113.763 114.554 -0.716 0.000 2.843 95 T HA 0.792 5.141 4.350 -0.000 0.000 0.302 95 T C -1.753 172.784 174.700 -0.272 0.000 1.232 95 T CA -0.353 61.289 62.100 -0.763 0.000 1.009 95 T CB 1.967 70.550 68.868 -0.475 0.000 1.254 95 T HN 0.772 nan 8.240 nan 0.000 0.504 96 A N 1.129 123.989 122.820 0.067 0.000 2.609 96 A HA 0.835 5.155 4.320 -0.000 0.000 0.291 96 A C -0.470 177.309 177.584 0.325 0.000 1.096 96 A CA -0.504 51.728 52.037 0.325 0.000 0.684 96 A CB 1.389 20.779 19.000 0.650 0.000 1.282 96 A HN 1.150 nan 8.150 nan 0.000 0.412 97 T N -0.431 114.309 114.554 0.310 0.000 2.779 97 T HA 0.695 5.045 4.350 -0.000 0.000 0.280 97 T C 0.163 174.960 174.700 0.160 0.000 0.987 97 T CA 0.184 62.415 62.100 0.218 0.000 0.966 97 T CB 0.897 69.869 68.868 0.174 0.000 0.933 97 T HN 1.390 nan 8.240 nan 0.000 0.442 98 T N 0.175 114.788 114.554 0.098 0.000 2.870 98 T HA 0.552 4.902 4.350 -0.000 0.000 0.277 98 T C 0.535 175.278 174.700 0.071 0.000 1.000 98 T CA -0.971 61.189 62.100 0.100 0.000 0.982 98 T CB 0.678 69.592 68.868 0.077 0.000 1.249 98 T HN 0.367 nan 8.240 nan 0.000 0.589 99 F N 0.621 120.605 119.950 0.057 0.000 2.456 99 F HA 0.068 4.594 4.527 -0.000 0.000 0.298 99 F C 2.192 178.017 175.800 0.041 0.000 1.104 99 F CA 0.621 58.651 58.000 0.051 0.000 1.435 99 F CB -0.037 38.992 39.000 0.050 0.000 1.078 99 F HN 0.540 nan 8.300 nan 0.000 0.546 100 D N 0.192 120.713 120.400 0.202 0.000 2.144 100 D HA 0.041 4.681 4.640 -0.000 0.000 0.207 100 D C 0.998 177.350 176.300 0.087 0.000 0.970 100 D CA 0.932 55.008 54.000 0.126 0.000 0.853 100 D CB -0.183 40.680 40.800 0.105 0.000 1.007 100 D HN 0.102 nan 8.370 nan 0.000 0.469 101 A N 0.795 123.665 122.820 0.083 0.000 2.508 101 A HA 0.528 4.848 4.320 -0.000 0.000 0.336 101 A C 0.985 178.595 177.584 0.044 0.000 1.360 101 A CA -0.425 51.650 52.037 0.065 0.000 0.841 101 A CB 0.759 19.814 19.000 0.093 0.000 1.136 101 A HN 0.125 nan 8.150 nan 0.000 0.489 102 G N 0.797 109.596 108.800 -0.001 0.000 3.155 102 G HA2 0.232 4.192 3.960 -0.000 0.000 0.213 102 G HA3 0.232 4.192 3.960 -0.000 0.000 0.213 102 G C 0.294 175.165 174.900 -0.047 0.000 1.196 102 G CA 0.268 45.339 45.100 -0.048 0.000 0.846 102 G HN 0.673 nan 8.290 nan 0.000 0.516 103 E N 0.547 120.736 120.200 -0.018 0.000 2.256 103 E HA 0.360 4.710 4.350 -0.000 0.000 0.268 103 E C -0.414 176.190 176.600 0.007 0.000 0.877 103 E CA -1.285 55.066 56.400 -0.081 0.000 0.757 103 E CB 1.384 31.010 29.700 -0.124 0.000 1.183 103 E HN 0.293 nan 8.360 nan 0.000 0.418 104 W N 3.067 124.363 121.300 -0.007 0.000 2.375 104 W HA 0.595 5.256 4.660 0.000 0.000 0.336 104 W C -0.818 175.684 176.519 -0.029 0.000 1.160 104 W CA -0.716 56.620 57.345 -0.013 0.000 1.266 104 W CB 0.650 30.090 29.460 -0.032 0.000 1.195 104 W HN 0.480 nan 8.180 nan 0.000 0.599 105 T N 0.312 114.997 114.554 0.219 0.000 2.906 105 T HA 0.713 5.063 4.350 -0.000 0.000 0.295 105 T C -1.540 173.231 174.700 0.119 0.000 1.061 105 T CA -0.862 61.272 62.100 0.058 0.000 1.000 105 T CB 2.328 71.185 68.868 -0.019 0.000 1.103 105 T HN 0.469 nan 8.240 nan 0.000 0.486 106 L N 1.710 122.944 121.223 0.019 0.000 2.464 106 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 106 L C -1.251 175.540 176.870 -0.132 0.000 0.965 106 L CA -0.474 54.380 54.840 0.022 0.000 0.833 106 L CB 1.957 44.120 42.059 0.174 0.000 1.296 106 L HN 0.832 nan 8.230 nan 0.000 0.405 107 H N 3.282 122.398 119.070 0.077 0.000 2.581 107 H HA 0.566 5.122 4.556 -0.000 0.000 0.308 107 H C -0.593 174.805 175.328 0.117 0.000 1.040 107 H CA -0.231 55.881 56.048 0.106 0.000 1.231 107 H CB 1.818 31.642 29.762 0.103 0.000 1.396 107 H HN 0.612 nan 8.280 nan 0.000 0.467 108 T N 1.644 116.318 114.554 0.200 0.000 2.645 108 T HA 0.425 4.775 4.350 -0.000 0.000 0.300 108 T C -0.971 173.765 174.700 0.060 0.000 1.210 108 T CA -0.547 61.666 62.100 0.189 0.000 1.034 108 T CB 1.223 70.207 68.868 0.193 0.000 1.537 108 T HN 0.351 nan 8.240 nan 0.000 0.492 109 V N 0.322 120.218 119.914 -0.029 0.000 2.769 109 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 109 V C -0.067 175.880 176.094 -0.244 0.000 1.058 109 V CA -1.057 61.079 62.300 -0.272 0.000 0.952 109 V CB 1.436 32.943 31.823 -0.527 0.000 1.019 109 V HN 0.940 nan 8.190 nan 0.000 0.445 110 K N 4.377 124.602 120.400 -0.290 0.000 2.412 110 K HA 0.315 4.635 4.320 -0.000 0.000 0.284 110 K C -2.219 174.155 176.600 -0.376 0.000 1.046 110 K CA -1.397 54.653 56.287 -0.394 0.000 0.999 110 K CB 0.642 32.859 32.500 -0.471 0.000 0.941 110 K HN 0.700 nan 8.250 nan 0.000 0.474 111 P HA 0.051 nan 4.420 nan 0.000 0.272 111 P C -0.162 176.957 177.300 -0.303 0.000 1.223 111 P CA -0.340 62.558 63.100 -0.337 0.000 0.784 111 P CB 0.951 32.467 31.700 -0.307 0.000 0.923 112 G N 0.710 109.324 108.800 -0.310 0.000 2.557 112 G HA2 0.395 4.355 3.960 -0.000 0.000 0.292 112 G HA3 0.395 4.355 3.960 -0.000 0.000 0.292 112 G C -0.528 174.256 174.900 -0.193 0.000 1.237 112 G CA -0.646 44.316 45.100 -0.230 0.000 0.978 112 G HN 0.360 nan 8.290 nan 0.000 0.498 113 V N 0.184 120.028 119.914 -0.117 0.000 2.555 113 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 113 V C 0.581 176.644 176.094 -0.053 0.000 1.044 113 V CA -0.271 61.997 62.300 -0.054 0.000 1.026 113 V CB 0.841 32.654 31.823 -0.016 0.000 0.981 113 V HN 0.673 nan 8.190 nan 0.000 0.480 114 V N 2.362 122.275 119.914 -0.001 0.000 2.769 114 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 114 V C -0.368 175.771 176.094 0.076 0.000 1.061 114 V CA -1.111 61.211 62.300 0.036 0.000 0.931 114 V CB 2.063 33.937 31.823 0.084 0.000 1.010 114 V HN 0.705 nan 8.190 nan 0.000 0.433 115 N N 2.991 121.727 118.700 0.060 0.000 2.508 115 N HA 0.403 5.143 4.740 -0.000 0.000 0.285 115 N C -0.063 175.476 175.510 0.048 0.000 1.144 115 N CA -0.429 52.650 53.050 0.047 0.000 0.978 115 N CB 0.968 39.473 38.487 0.030 0.000 1.180 115 N HN 1.032 nan 8.380 nan 0.000 0.484 116 N N -0.278 118.438 118.700 0.027 0.000 2.381 116 N HA 0.243 4.983 4.740 -0.000 0.000 0.289 116 N C 0.691 176.204 175.510 0.005 0.000 1.288 116 N CA -0.292 52.763 53.050 0.008 0.000 0.960 116 N CB -0.331 38.148 38.487 -0.013 0.000 1.116 116 N HN 0.401 nan 8.380 nan 0.000 0.557 117 A N -1.079 121.737 122.820 -0.008 0.000 1.969 117 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 117 A C 1.968 179.552 177.584 -0.001 0.000 1.169 117 A CA 1.815 53.849 52.037 -0.005 0.000 0.635 117 A CB -1.308 17.685 19.000 -0.011 0.000 0.810 117 A HN 0.844 nan 8.150 nan 0.000 0.445 118 A N -1.903 120.915 122.820 -0.002 0.000 2.251 118 A HA 0.420 4.739 4.320 -0.000 0.000 0.209 118 A C 1.741 179.327 177.584 0.003 0.000 1.187 118 A CA 1.150 53.187 52.037 0.000 0.000 0.823 118 A CB -0.835 18.163 19.000 -0.002 0.000 0.846 118 A HN 1.830 nan 8.150 nan 0.000 0.486 119 G N -1.549 107.255 108.800 0.006 0.000 2.157 119 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 119 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 119 G C 0.117 175.023 174.900 0.009 0.000 0.979 119 G CA 0.134 45.239 45.100 0.009 0.000 0.650 119 G HN 0.812 nan 8.290 nan 0.000 0.529 120 V N 2.873 122.792 119.914 0.008 0.000 2.461 120 V HA 0.436 4.556 4.120 -0.000 0.000 0.275 120 V C -1.261 174.843 176.094 0.017 0.000 1.047 120 V CA -1.507 60.798 62.300 0.009 0.000 0.955 120 V CB 1.408 33.234 31.823 0.004 0.000 0.988 120 V HN 0.238 nan 8.190 nan 0.000 0.471 121 P HA 0.161 nan 4.420 nan 0.000 0.271 121 P C -0.584 176.747 177.300 0.052 0.000 1.226 121 P CA 0.019 63.140 63.100 0.034 0.000 0.765 121 P CB 0.676 32.392 31.700 0.026 0.000 0.835 122 M N 2.346 121.996 119.600 0.083 0.000 2.314 122 M HA 0.446 4.926 4.480 -0.000 0.000 0.342 122 M C 0.818 177.235 176.300 0.195 0.000 1.171 122 M CA -0.701 54.676 55.300 0.128 0.000 1.098 122 M CB 1.555 34.240 32.600 0.141 0.000 1.559 122 M HN 0.337 nan 8.290 nan 0.000 0.459 123 A N 3.168 126.149 122.820 0.267 0.000 2.425 123 A HA 0.421 4.741 4.320 -0.000 0.000 0.242 123 A C -2.407 175.401 177.584 0.374 0.000 1.077 123 A CA -1.209 51.012 52.037 0.306 0.000 0.781 123 A CB -0.744 18.461 19.000 0.342 0.000 1.020 123 A HN 0.459 nan 8.150 nan 0.000 0.494 124 P HA 0.097 nan 4.420 nan 0.000 0.260 124 P C -0.611 176.788 177.300 0.164 0.000 1.185 124 P CA 1.021 64.211 63.100 0.149 0.000 0.763 124 P CB 0.120 31.883 31.700 0.105 0.000 0.776 125 H N 2.491 121.475 119.070 -0.142 0.000 2.985 125 H HA 0.598 5.154 4.556 -0.000 0.000 0.360 125 H C -1.279 173.886 175.328 -0.271 0.000 1.221 125 H CA -1.196 54.569 56.048 -0.471 0.000 1.121 125 H CB 1.224 30.452 29.762 -0.891 0.000 1.854 125 H HN 0.158 nan 8.280 nan 0.000 0.551 126 I N 2.300 122.707 120.570 -0.272 0.000 2.447 126 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 126 I C -0.490 175.615 176.117 -0.020 0.000 1.023 126 I CA -0.801 60.414 61.300 -0.141 0.000 1.083 126 I CB 1.617 39.533 38.000 -0.140 0.000 1.245 126 I HN 0.411 nan 8.210 nan 0.000 0.434 127 N N 7.848 126.638 118.700 0.150 0.000 2.470 127 N HA 0.441 5.180 4.740 -0.000 0.000 0.268 127 N C -0.671 174.978 175.510 0.231 0.000 1.136 127 N CA 0.103 53.306 53.050 0.255 0.000 0.961 127 N CB 1.728 40.445 38.487 0.385 0.000 1.067 127 N HN 0.438 nan 8.380 nan 0.000 0.468 128 I N 0.745 121.448 120.570 0.222 0.000 2.569 128 I HA 0.223 4.393 4.170 -0.000 0.000 0.296 128 I C -0.038 176.205 176.117 0.210 0.000 1.028 128 I CA -0.587 60.802 61.300 0.149 0.000 1.082 128 I CB 1.874 39.920 38.000 0.077 0.000 1.264 128 I HN 0.219 nan 8.210 nan 0.000 0.429 129 S N 5.603 121.371 115.700 0.114 0.000 2.552 129 S HA 0.525 4.995 4.470 -0.000 0.000 0.314 129 S C -0.903 173.596 174.600 -0.167 0.000 1.099 129 S CA -0.416 57.787 58.200 0.005 0.000 1.070 129 S CB 1.461 64.736 63.200 0.125 0.000 0.998 129 S HN 0.359 nan 8.310 nan 0.000 0.474 130 L N 4.926 125.956 121.223 -0.323 0.000 2.287 130 L HA 0.728 5.068 4.340 -0.000 0.000 0.287 130 L C -1.738 174.888 176.870 -0.408 0.000 1.022 130 L CA -0.128 54.558 54.840 -0.257 0.000 0.814 130 L CB 0.004 41.974 42.059 -0.148 0.000 1.217 130 L HN 0.485 nan 8.230 nan 0.000 0.420 131 F N 4.298 124.259 119.950 0.018 0.000 2.546 131 F HA 0.933 5.459 4.527 -0.001 0.000 0.320 131 F C 0.307 176.145 175.800 0.062 0.000 1.076 131 F CA -0.165 57.879 58.000 0.074 0.000 0.928 131 F CB 1.948 41.070 39.000 0.203 0.000 1.189 131 F HN 0.721 nan 8.300 nan 0.000 0.465 132 A N 1.580 124.516 122.820 0.193 0.000 2.490 132 A HA 0.612 4.932 4.320 -0.000 0.000 0.292 132 A C -1.329 176.274 177.584 0.031 0.000 1.047 132 A CA -1.289 50.799 52.037 0.086 0.000 0.632 132 A CB 1.107 20.142 19.000 0.057 0.000 1.323 132 A HN 0.859 nan 8.150 nan 0.000 0.448 133 R N 0.226 120.723 120.500 -0.006 0.000 2.491 133 R HA 0.521 4.861 4.340 -0.000 0.000 0.283 133 R C 0.889 177.182 176.300 -0.012 0.000 1.072 133 R CA 0.618 56.704 56.100 -0.023 0.000 1.048 133 R CB 0.478 30.747 30.300 -0.052 0.000 0.983 133 R HN 2.537 nan 8.270 nan 0.000 0.450 134 G N 2.734 111.525 108.800 -0.014 0.000 2.213 134 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.236 134 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.236 134 G C 0.083 174.964 174.900 -0.032 0.000 0.991 134 G CA -0.027 45.063 45.100 -0.017 0.000 0.629 134 G HN 0.582 nan 8.290 nan 0.000 0.517 135 I N 2.257 122.806 120.570 -0.035 0.000 2.337 135 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 135 I C 0.999 177.091 176.117 -0.042 0.000 1.041 135 I CA -0.904 60.355 61.300 -0.068 0.000 1.199 135 I CB 1.107 39.049 38.000 -0.096 0.000 1.370 135 I HN -0.035 nan 8.210 nan 0.000 0.470 136 N N 5.071 123.740 118.700 -0.051 0.000 2.142 136 N HA 0.029 4.769 4.740 -0.000 0.000 0.186 136 N C 0.332 175.828 175.510 -0.023 0.000 1.023 136 N CA 1.274 54.307 53.050 -0.029 0.000 0.852 136 N CB 0.574 39.040 38.487 -0.035 0.000 0.998 136 N HN 0.515 nan 8.380 nan 0.000 0.424 137 I N 1.592 122.113 120.570 -0.083 0.000 2.533 137 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 137 I C -0.238 175.722 176.117 -0.262 0.000 1.056 137 I CA -0.926 60.303 61.300 -0.118 0.000 1.057 137 I CB 1.360 39.260 38.000 -0.167 0.000 1.240 137 I HN 0.141 nan 8.210 nan 0.000 0.423 138 H N 6.708 125.550 119.070 -0.380 0.000 2.948 138 H HA 0.164 4.720 4.556 -0.000 0.000 0.351 138 H C -1.303 173.608 175.328 -0.696 0.000 1.079 138 H CA -0.183 55.451 56.048 -0.690 0.000 1.407 138 H CB 0.351 29.355 29.762 -1.264 0.000 1.373 138 H HN 0.490 nan 8.280 nan 0.000 0.605 139 L N 3.470 124.309 121.223 -0.641 0.000 2.295 139 L HA 0.228 4.567 4.340 -0.000 0.000 0.285 139 L C 0.395 177.051 176.870 -0.357 0.000 1.035 139 L CA -0.597 53.869 54.840 -0.624 0.000 0.806 139 L CB 0.913 42.369 42.059 -1.005 0.000 1.214 139 L HN 0.563 nan 8.230 nan 0.000 0.426 140 H N 1.612 120.666 119.070 -0.027 0.000 2.467 140 H HA 0.460 5.015 4.556 -0.000 0.000 0.326 140 H C -0.354 175.251 175.328 0.462 0.000 1.094 140 H CA -0.138 56.044 56.048 0.224 0.000 1.253 140 H CB 2.206 32.087 29.762 0.198 0.000 1.439 140 H HN 0.521 nan 8.280 nan 0.000 0.479 141 T N 2.364 117.283 114.554 0.608 0.000 2.787 141 T HA 0.508 4.857 4.350 -0.000 0.000 0.297 141 T C -0.855 174.149 174.700 0.506 0.000 1.221 141 T CA -0.776 61.664 62.100 0.566 0.000 1.006 141 T CB 1.892 71.012 68.868 0.420 0.000 1.328 141 T HN 0.615 nan 8.240 nan 0.000 0.509 142 R N 0.952 121.732 120.500 0.466 0.000 2.750 142 R HA 0.654 4.994 4.340 -0.000 0.000 0.281 142 R C -1.267 174.965 176.300 -0.112 0.000 0.972 142 R CA -0.849 55.354 56.100 0.171 0.000 0.912 142 R CB 2.090 32.477 30.300 0.145 0.000 1.187 142 R HN 0.525 nan 8.270 nan 0.000 0.464 143 L N 2.978 123.895 121.223 -0.511 0.000 2.287 143 L HA 0.494 4.834 4.340 -0.000 0.000 0.287 143 L C -1.479 174.849 176.870 -0.903 0.000 1.022 143 L CA -0.497 53.746 54.840 -0.996 0.000 0.814 143 L CB 0.593 41.975 42.059 -1.129 0.000 1.217 143 L HN 0.571 nan 8.230 nan 0.000 0.420 144 Y N 3.461 123.378 120.300 -0.639 0.000 2.567 144 Y HA 0.546 5.096 4.550 -0.000 0.000 0.333 144 Y C -0.605 174.868 175.900 -0.711 0.000 1.106 144 Y CA -0.350 57.428 58.100 -0.535 0.000 1.157 144 Y CB 1.793 40.157 38.460 -0.159 0.000 1.277 144 Y HN 0.362 nan 8.280 nan 0.000 0.490 145 F N 0.717 120.694 119.950 0.045 0.000 2.480 145 F HA 0.220 4.747 4.527 -0.000 0.000 0.329 145 F C 0.933 176.782 175.800 0.082 0.000 1.091 145 F CA -1.045 56.917 58.000 -0.062 0.000 0.972 145 F CB 1.072 39.902 39.000 -0.283 0.000 1.150 145 F HN 0.554 nan 8.300 nan 0.000 0.467 146 D N -0.008 120.584 120.400 0.320 0.000 2.312 146 D HA -0.167 4.473 4.640 -0.000 0.000 0.211 146 D C 0.870 177.295 176.300 0.208 0.000 0.964 146 D CA 0.932 55.072 54.000 0.233 0.000 0.877 146 D CB -0.487 40.440 40.800 0.210 0.000 0.924 146 D HN 0.585 nan 8.370 nan 0.000 0.515 147 D N -0.002 120.556 120.400 0.263 0.000 2.328 147 D HA -0.057 4.583 4.640 -0.000 0.000 0.221 147 D C 0.461 176.839 176.300 0.131 0.000 1.072 147 D CA 0.086 54.194 54.000 0.180 0.000 0.850 147 D CB -0.199 40.717 40.800 0.192 0.000 0.922 147 D HN 0.112 nan 8.370 nan 0.000 0.516 148 E N 0.222 120.515 120.200 0.155 0.000 2.815 148 E HA 0.323 4.673 4.350 -0.000 0.000 0.211 148 E C 1.115 177.777 176.600 0.102 0.000 1.004 148 E CA -0.268 56.206 56.400 0.124 0.000 1.173 148 E CB 0.936 30.741 29.700 0.174 0.000 1.163 148 E HN 0.290 nan 8.360 nan 0.000 0.449 149 A N 0.653 123.522 122.820 0.082 0.000 1.948 149 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 149 A C 2.089 179.693 177.584 0.033 0.000 1.177 149 A CA 1.468 53.538 52.037 0.054 0.000 0.636 149 A CB -0.172 18.856 19.000 0.047 0.000 0.815 149 A HN 0.242 nan 8.150 nan 0.000 0.449 150 Q N -1.183 118.637 119.800 0.033 0.000 2.172 150 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 150 Q C 2.347 178.360 176.000 0.022 0.000 0.964 150 Q CA 1.175 56.991 55.803 0.022 0.000 0.855 150 Q CB -0.260 28.490 28.738 0.019 0.000 0.918 150 Q HN 0.707 nan 8.270 nan 0.000 0.444 151 A N 0.923 123.765 122.820 0.037 0.000 1.975 151 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 151 A C 1.655 179.262 177.584 0.039 0.000 1.170 151 A CA 0.838 52.902 52.037 0.046 0.000 0.656 151 A CB -0.195 18.846 19.000 0.069 0.000 0.821 151 A HN 0.251 nan 8.150 nan 0.000 0.449 152 N N 0.995 119.712 118.700 0.028 0.000 2.223 152 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 152 N C 1.752 177.214 175.510 -0.080 0.000 1.016 152 N CA 1.487 54.507 53.050 -0.051 0.000 0.863 152 N CB -0.481 37.971 38.487 -0.059 0.000 0.983 152 N HN 0.472 nan 8.380 nan 0.000 0.429 153 A N 0.803 123.601 122.820 -0.037 0.000 2.014 153 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 153 A C 1.885 179.452 177.584 -0.029 0.000 1.163 153 A CA 1.110 53.126 52.037 -0.034 0.000 0.652 153 A CB 0.030 19.020 19.000 -0.016 0.000 0.808 153 A HN 0.038 nan 8.150 nan 0.000 0.449 154 K N -0.968 119.422 120.400 -0.017 0.000 2.374 154 K HA 0.100 4.420 4.320 -0.000 0.000 0.196 154 K C 0.256 176.850 176.600 -0.009 0.000 1.023 154 K CA -0.065 56.217 56.287 -0.009 0.000 1.103 154 K CB -0.757 31.745 32.500 0.003 0.000 0.848 154 K HN 0.424 nan 8.250 nan 0.000 0.528 155 C N 4.783 124.070 119.300 -0.022 0.000 2.651 155 C HA 0.120 4.579 4.460 -0.000 0.000 0.410 155 C C -0.733 174.236 174.990 -0.034 0.000 1.372 155 C CA -1.602 57.406 59.018 -0.018 0.000 1.707 155 C CB 0.314 28.029 27.740 -0.042 0.000 2.501 155 C HN 0.282 nan 8.230 nan 0.000 0.598 156 P HA -0.072 nan 4.420 nan 0.000 0.226 156 P C 1.347 178.624 177.300 -0.038 0.000 1.153 156 P CA 1.267 64.352 63.100 -0.026 0.000 0.777 156 P CB 0.140 31.829 31.700 -0.020 0.000 0.794 157 V N -0.209 119.671 119.914 -0.057 0.000 2.446 157 V HA -0.112 4.008 4.120 -0.000 0.000 0.244 157 V C 2.510 178.586 176.094 -0.030 0.000 1.039 157 V CA 1.018 63.267 62.300 -0.086 0.000 1.045 157 V CB -1.027 30.693 31.823 -0.172 0.000 0.681 157 V HN 0.015 nan 8.190 nan 0.000 0.459 158 L N 0.672 121.851 121.223 -0.072 0.000 2.291 158 L HA 0.047 4.387 4.340 -0.000 0.000 0.214 158 L C 1.840 178.678 176.870 -0.054 0.000 1.120 158 L CA 1.566 56.338 54.840 -0.113 0.000 0.799 158 L CB -0.843 41.007 42.059 -0.349 0.000 0.925 158 L HN 0.317 nan 8.230 nan 0.000 0.446 159 N N -1.140 117.535 118.700 -0.041 0.000 2.398 159 N HA 0.055 4.795 4.740 -0.000 0.000 0.188 159 N C 1.554 177.066 175.510 0.002 0.000 1.122 159 N CA 0.375 53.412 53.050 -0.022 0.000 0.866 159 N CB 0.227 38.699 38.487 -0.025 0.000 0.970 159 N HN 0.350 nan 8.380 nan 0.000 0.462 160 L N 0.286 121.522 121.223 0.022 0.000 2.509 160 L HA 0.221 4.561 4.340 -0.000 0.000 0.222 160 L C 0.327 177.237 176.870 0.067 0.000 1.123 160 L CA 0.228 55.095 54.840 0.044 0.000 0.856 160 L CB 0.172 42.263 42.059 0.055 0.000 0.985 160 L HN -0.020 nan 8.230 nan 0.000 0.456 161 I N 0.197 120.808 120.570 0.069 0.000 2.308 161 I HA -0.014 4.155 4.170 -0.000 0.000 0.293 161 I C 1.260 177.390 176.117 0.021 0.000 1.078 161 I CA -0.041 61.293 61.300 0.057 0.000 1.292 161 I CB 0.918 38.950 38.000 0.054 0.000 1.423 161 I HN 0.154 nan 8.210 nan 0.000 0.493 162 E N 3.990 124.201 120.200 0.018 0.000 2.065 162 E HA -0.213 4.136 4.350 -0.000 0.000 0.201 162 E C 0.305 176.903 176.600 -0.002 0.000 1.016 162 E CA 1.242 57.646 56.400 0.007 0.000 0.818 162 E CB 0.112 29.816 29.700 0.007 0.000 0.749 162 E HN 0.567 nan 8.360 nan 0.000 0.453 163 Q N -0.209 119.586 119.800 -0.008 0.000 2.303 163 Q HA 0.131 4.470 4.340 -0.000 0.000 0.257 163 Q C -1.945 174.044 176.000 -0.019 0.000 0.941 163 Q CA -1.805 53.990 55.803 -0.014 0.000 0.931 163 Q CB 1.222 29.950 28.738 -0.017 0.000 1.215 163 Q HN 0.000 nan 8.270 nan 0.000 0.437 164 P HA -0.195 nan 4.420 nan 0.000 0.216 164 P C 0.773 178.058 177.300 -0.025 0.000 1.150 164 P CA 1.373 64.460 63.100 -0.022 0.000 0.843 164 P CB 0.506 32.195 31.700 -0.019 0.000 0.787 165 Q N -1.031 118.754 119.800 -0.025 0.000 2.226 165 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 165 Q C 2.068 178.046 176.000 -0.036 0.000 0.975 165 Q CA 1.244 57.030 55.803 -0.028 0.000 0.866 165 Q CB -0.451 28.270 28.738 -0.028 0.000 0.915 165 Q HN 0.287 nan 8.270 nan 0.000 0.440 166 R N -0.248 120.227 120.500 -0.041 0.000 2.200 166 R HA 0.112 4.452 4.340 -0.000 0.000 0.208 166 R C 1.917 178.185 176.300 -0.053 0.000 1.033 166 R CA 0.419 56.484 56.100 -0.058 0.000 1.000 166 R CB 0.082 30.343 30.300 -0.064 0.000 0.906 166 R HN 0.199 nan 8.270 nan 0.000 0.462 167 R N 0.923 121.401 120.500 -0.038 0.000 2.115 167 R HA -0.090 4.249 4.340 -0.000 0.000 0.230 167 R C 1.565 177.853 176.300 -0.020 0.000 1.111 167 R CA 1.068 57.146 56.100 -0.036 0.000 0.976 167 R CB -0.028 30.241 30.300 -0.053 0.000 0.870 167 R HN 0.316 nan 8.270 nan 0.000 0.445 168 E N -0.043 120.149 120.200 -0.013 0.000 2.409 168 E HA -0.108 4.242 4.350 -0.000 0.000 0.198 168 E C 1.575 178.194 176.600 0.032 0.000 1.024 168 E CA 1.421 57.828 56.400 0.010 0.000 0.861 168 E CB 0.082 29.783 29.700 0.000 0.000 0.788 168 E HN 0.426 nan 8.360 nan 0.000 0.521 169 T N -1.529 113.030 114.554 0.007 0.000 3.088 169 T HA 0.042 4.392 4.350 -0.000 0.000 0.259 169 T C 1.592 176.360 174.700 0.113 0.000 1.122 169 T CA 0.312 62.406 62.100 -0.009 0.000 1.095 169 T CB 0.019 68.827 68.868 -0.100 0.000 0.930 169 T HN 0.091 nan 8.240 nan 0.000 0.508 170 L N 0.017 121.357 121.223 0.194 0.000 2.607 170 L HA 0.489 4.829 4.340 -0.000 0.000 0.228 170 L C 0.266 177.368 176.870 0.386 0.000 1.123 170 L CA -0.094 54.982 54.840 0.393 0.000 0.890 170 L CB 0.071 42.320 42.059 0.317 0.000 1.103 170 L HN 0.257 nan 8.230 nan 0.000 0.468 171 I N 0.815 121.555 120.570 0.283 0.000 2.321 171 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 171 I C 0.496 176.770 176.117 0.262 0.000 0.998 171 I CA -0.301 61.119 61.300 0.200 0.000 1.227 171 I CB 1.599 39.672 38.000 0.121 0.000 1.368 171 I HN -0.050 nan 8.210 nan 0.000 0.466 172 A N 5.454 128.389 122.820 0.192 0.000 2.328 172 A HA 0.645 4.965 4.320 -0.000 0.000 0.284 172 A C 0.282 178.055 177.584 0.315 0.000 1.160 172 A CA -0.557 51.652 52.037 0.287 0.000 0.818 172 A CB 0.315 19.395 19.000 0.134 0.000 1.087 172 A HN 0.717 nan 8.150 nan 0.000 0.504 173 K N 2.641 123.207 120.400 0.276 0.000 2.297 173 K HA 0.410 4.729 4.320 -0.000 0.000 0.286 173 K C 0.196 176.921 176.600 0.208 0.000 1.053 173 K CA -0.440 55.978 56.287 0.218 0.000 0.940 173 K CB 0.318 32.894 32.500 0.128 0.000 1.019 173 K HN 0.894 nan 8.250 nan 0.000 0.475 174 R N 1.418 122.014 120.500 0.160 0.000 2.442 174 R HA 0.409 4.748 4.340 -0.000 0.000 0.291 174 R C 0.074 176.314 176.300 -0.099 0.000 1.069 174 R CA 0.354 56.399 56.100 -0.091 0.000 1.022 174 R CB -0.249 29.970 30.300 -0.134 0.000 0.976 174 R HN 0.995 nan 8.270 nan 0.000 0.443 175 C N 0.664 119.866 119.300 -0.163 0.000 3.336 175 C HA 0.651 5.111 4.460 -0.000 0.000 0.352 175 C C -1.119 173.793 174.990 -0.130 0.000 1.567 175 C CA -1.007 57.949 59.018 -0.104 0.000 1.328 175 C CB 1.689 29.395 27.740 -0.057 0.000 1.922 175 C HN 0.815 nan 8.230 nan 0.000 0.439 176 E N 0.102 120.252 120.200 -0.083 0.000 2.241 176 E HA 0.607 4.957 4.350 -0.000 0.000 0.263 176 E C -1.596 174.976 176.600 -0.047 0.000 0.882 176 E CA -0.403 55.954 56.400 -0.071 0.000 0.769 176 E CB 2.293 31.959 29.700 -0.057 0.000 1.185 176 E HN 0.544 nan 8.360 nan 0.000 0.415 177 V N 3.959 123.849 119.914 -0.040 0.000 2.349 177 V HA 0.166 4.285 4.120 -0.000 0.000 0.284 177 V C -0.245 175.845 176.094 -0.007 0.000 1.014 177 V CA -0.703 61.583 62.300 -0.023 0.000 0.826 177 V CB 1.208 33.015 31.823 -0.026 0.000 1.009 177 V HN 0.854 nan 8.190 nan 0.000 0.431 178 D N 4.301 124.699 120.400 -0.003 0.000 2.746 178 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 178 D C 1.279 177.580 176.300 0.002 0.000 1.129 178 D CA 1.285 55.287 54.000 0.004 0.000 0.691 178 D CB -0.878 39.932 40.800 0.016 0.000 1.077 178 D HN 1.372 nan 8.370 nan 0.000 0.432 179 G N -0.240 108.556 108.800 -0.007 0.000 2.168 179 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.263 179 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.263 179 G C 0.312 175.207 174.900 -0.008 0.000 0.977 179 G CA 1.069 46.164 45.100 -0.009 0.000 0.659 179 G HN 0.549 nan 8.290 nan 0.000 0.533 180 K N 0.864 121.260 120.400 -0.006 0.000 2.156 180 K HA 0.654 4.973 4.320 -0.000 0.000 0.254 180 K C 0.361 176.944 176.600 -0.030 0.000 0.950 180 K CA -0.253 56.034 56.287 0.001 0.000 0.849 180 K CB 0.897 33.414 32.500 0.028 0.000 1.100 180 K HN -0.005 nan 8.250 nan 0.000 0.434 181 T N 2.522 117.055 114.554 -0.034 0.000 2.769 181 T HA 0.484 4.834 4.350 -0.000 0.000 0.293 181 T C -0.521 174.104 174.700 -0.124 0.000 0.931 181 T CA -0.201 61.836 62.100 -0.106 0.000 1.139 181 T CB 0.494 69.313 68.868 -0.081 0.000 0.881 181 T HN 0.585 nan 8.240 nan 0.000 0.532 182 A N 3.733 126.419 122.820 -0.224 0.000 2.413 182 A HA 0.816 5.136 4.320 -0.000 0.000 0.307 182 A C -1.580 175.817 177.584 -0.310 0.000 1.087 182 A CA -0.847 51.096 52.037 -0.157 0.000 0.750 182 A CB 1.251 20.201 19.000 -0.084 0.000 1.296 182 A HN 0.770 nan 8.150 nan 0.000 0.423 183 Y N 0.026 120.365 120.300 0.066 0.000 2.406 183 Y HA 0.596 5.146 4.550 -0.000 0.000 0.340 183 Y C 0.306 176.242 175.900 0.059 0.000 0.975 183 Y CA -0.453 57.712 58.100 0.109 0.000 1.056 183 Y CB 2.066 40.660 38.460 0.224 0.000 1.210 183 Y HN 0.769 nan 8.280 nan 0.000 0.448 184 R N 3.207 123.829 120.500 0.202 0.000 2.255 184 R HA 0.471 4.811 4.340 -0.000 0.000 0.326 184 R C -1.954 174.485 176.300 0.230 0.000 0.986 184 R CA -0.496 55.669 56.100 0.108 0.000 0.847 184 R CB 0.522 30.845 30.300 0.038 0.000 1.111 184 R HN 0.635 nan 8.270 nan 0.000 0.452 185 F N 4.573 124.521 119.950 -0.004 0.000 2.532 185 F HA 0.336 4.862 4.527 -0.000 0.000 0.365 185 F C -1.129 174.764 175.800 0.155 0.000 1.112 185 F CA -1.083 56.982 58.000 0.108 0.000 1.082 185 F CB 0.951 40.084 39.000 0.221 0.000 1.319 185 F HN 0.495 nan 8.300 nan 0.000 0.457 186 D N 6.172 126.451 120.400 -0.202 0.000 2.225 186 D HA 0.391 5.031 4.640 -0.000 0.000 0.248 186 D C -0.059 176.050 176.300 -0.320 0.000 1.096 186 D CA 0.202 54.131 54.000 -0.119 0.000 0.863 186 D CB 2.048 42.898 40.800 0.083 0.000 1.156 186 D HN 0.388 nan 8.370 nan 0.000 0.450 187 I N 2.327 122.829 120.570 -0.112 0.000 2.354 187 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 187 I C 0.429 176.606 176.117 0.100 0.000 0.989 187 I CA -0.623 60.623 61.300 -0.091 0.000 1.188 187 I CB 1.201 39.234 38.000 0.054 0.000 1.342 187 I HN -0.044 nan 8.210 nan 0.000 0.457 188 R N 6.180 126.713 120.500 0.054 0.000 2.288 188 R HA 0.453 4.793 4.340 -0.000 0.000 0.326 188 R C 0.711 177.100 176.300 0.149 0.000 0.959 188 R CA -0.446 55.720 56.100 0.109 0.000 0.834 188 R CB 1.530 31.834 30.300 0.006 0.000 1.157 188 R HN 0.677 nan 8.270 nan 0.000 0.470 189 I N 0.800 121.501 120.570 0.218 0.000 2.353 189 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 189 I C 1.039 177.288 176.117 0.220 0.000 1.119 189 I CA 1.285 62.759 61.300 0.290 0.000 1.417 189 I CB 0.075 38.151 38.000 0.127 0.000 1.078 189 I HN 0.508 nan 8.210 nan 0.000 0.421 190 Q N -0.201 119.667 119.800 0.114 0.000 2.418 190 Q HA 0.476 4.816 4.340 -0.000 0.000 0.282 190 Q C -0.342 175.671 176.000 0.021 0.000 1.044 190 Q CA 0.079 55.921 55.803 0.065 0.000 0.813 190 Q CB 2.382 31.148 28.738 0.046 0.000 1.428 190 Q HN 0.290 nan 8.270 nan 0.000 0.402 191 G N 2.043 110.845 108.800 0.003 0.000 2.484 191 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.225 191 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.225 191 G C -0.824 174.053 174.900 -0.037 0.000 1.250 191 G CA -0.065 45.022 45.100 -0.022 0.000 0.926 191 G HN 0.712 nan 8.290 nan 0.000 0.581 192 E N 1.585 121.752 120.200 -0.054 0.000 2.366 192 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 192 E C 1.262 177.814 176.600 -0.080 0.000 1.015 192 E CA 0.954 57.316 56.400 -0.065 0.000 0.906 192 E CB -0.190 29.466 29.700 -0.072 0.000 0.979 192 E HN 2.340 nan 8.360 nan 0.000 0.443 193 G N 4.074 112.828 108.800 -0.076 0.000 2.176 193 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.252 193 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.252 193 G C 0.100 174.939 174.900 -0.101 0.000 1.024 193 G CA 0.534 45.581 45.100 -0.088 0.000 0.755 193 G HN 0.687 nan 8.290 nan 0.000 0.507 194 E N 0.875 121.021 120.200 -0.090 0.000 2.529 194 E HA 0.260 4.610 4.350 -0.000 0.000 0.259 194 E C 0.704 177.177 176.600 -0.212 0.000 0.966 194 E CA 0.389 56.728 56.400 -0.101 0.000 0.937 194 E CB 0.242 29.910 29.700 -0.053 0.000 0.923 194 E HN 0.242 nan 8.360 nan 0.000 0.468 195 T N 3.428 117.779 114.554 -0.338 0.000 2.930 195 T HA 0.079 4.429 4.350 -0.000 0.000 0.306 195 T C -0.138 174.011 174.700 -0.917 0.000 1.045 195 T CA -0.637 61.113 62.100 -0.584 0.000 1.134 195 T CB 0.883 69.357 68.868 -0.656 0.000 0.961 195 T HN 0.264 nan 8.240 nan 0.000 0.545 196 V N 4.593 124.106 119.914 -0.668 0.000 2.521 196 V HA 0.235 4.355 4.120 -0.000 0.000 0.286 196 V C -0.252 175.281 176.094 -0.935 0.000 1.034 196 V CA 0.042 61.950 62.300 -0.654 0.000 1.045 196 V CB -0.501 31.038 31.823 -0.474 0.000 0.974 196 V HN 0.616 nan 8.190 nan 0.000 0.480 197 F N 4.536 124.252 119.950 -0.390 0.000 2.480 197 F HA 0.711 5.238 4.527 0.000 0.000 0.329 197 F C -0.105 175.469 175.800 -0.377 0.000 1.091 197 F CA -0.951 56.849 58.000 -0.333 0.000 0.972 197 F CB 1.380 40.294 39.000 -0.144 0.000 1.150 197 F HN 0.257 nan 8.300 nan 0.000 0.467 198 F N 0.505 120.646 119.950 0.318 0.000 2.497 198 F HA 0.494 5.021 4.527 -0.000 0.000 0.331 198 F C -0.202 175.640 175.800 0.070 0.000 1.060 198 F CA -0.934 57.197 58.000 0.220 0.000 0.989 198 F CB 1.157 40.354 39.000 0.329 0.000 1.245 198 F HN 0.262 nan 8.300 nan 0.000 0.486 199 D N 0.707 121.266 120.400 0.266 0.000 2.787 199 D HA 0.574 5.214 4.640 -0.000 0.000 0.246 199 D C -1.242 175.093 176.300 0.058 0.000 1.150 199 D CA -0.210 53.774 54.000 -0.026 0.000 0.864 199 D CB 1.294 42.106 40.800 0.021 0.000 1.481 199 D HN 0.310 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.923 119.950 -0.045 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 200 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574