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 1bvv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQSKRPTGS NATITFTNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGSS NVTVW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.841 177.584 0.428 0.000 1.274 1 A CA 0.000 52.290 52.037 0.422 0.000 0.836 1 A CB 0.000 19.275 19.000 0.458 0.000 0.831 2 S N 0.823 116.728 115.700 0.342 0.000 2.452 2 S HA 0.582 5.052 4.470 0.001 0.000 0.284 2 S C 0.550 175.259 174.600 0.183 0.000 1.171 2 S CA 0.439 58.777 58.200 0.230 0.000 1.064 2 S CB -0.021 63.276 63.200 0.160 0.000 0.967 2 S HN 1.734 nan 8.310 nan 0.000 0.484 3 T N 1.734 116.270 114.554 -0.031 0.000 2.913 3 T HA 0.341 4.692 4.350 0.001 0.000 0.297 3 T C 0.116 174.719 174.700 -0.162 0.000 1.029 3 T CA -0.360 61.505 62.100 -0.392 0.000 1.104 3 T CB 0.919 69.535 68.868 -0.421 0.000 0.964 3 T HN 0.681 nan 8.240 nan 0.000 0.532 4 D N -0.649 119.661 120.400 -0.150 0.000 2.556 4 D HA 0.140 4.781 4.640 0.001 0.000 0.237 4 D C -0.647 175.725 176.300 0.120 0.000 1.296 4 D CA -0.445 53.578 54.000 0.037 0.000 0.807 4 D CB -0.246 40.631 40.800 0.128 0.000 1.084 4 D HN 0.572 nan 8.370 nan 0.000 0.510 5 Y N 0.764 121.020 120.300 -0.073 0.000 2.421 5 Y HA 0.441 4.992 4.550 0.001 0.000 0.339 5 Y C -1.816 174.104 175.900 0.034 0.000 0.996 5 Y CA -1.511 56.582 58.100 -0.011 0.000 1.046 5 Y CB 1.741 40.198 38.460 -0.006 0.000 1.226 5 Y HN 0.144 nan 8.280 nan 0.000 0.445 6 W N 8.990 129.804 121.300 -0.810 0.000 2.362 6 W HA 0.442 5.103 4.660 0.001 0.000 0.316 6 W C -1.619 174.436 176.519 -0.774 0.000 1.024 6 W CA -0.847 56.141 57.345 -0.595 0.000 1.270 6 W CB 1.653 30.885 29.460 -0.381 0.000 1.273 6 W HN 0.682 nan 8.180 nan 0.000 0.424 7 Q N 5.273 124.509 119.800 -0.941 0.000 2.278 7 Q HA 0.227 4.568 4.340 0.001 0.000 0.257 7 Q C -1.459 173.859 176.000 -1.137 0.000 0.928 7 Q CA 0.087 55.370 55.803 -0.866 0.000 0.932 7 Q CB 1.051 29.506 28.738 -0.471 0.000 1.221 7 Q HN 0.597 nan 8.270 nan 0.000 0.434 8 N N 4.501 122.707 118.700 -0.823 0.000 2.685 8 N HA 0.240 4.981 4.740 0.001 0.000 0.252 8 N C -2.179 173.224 175.510 -0.178 0.000 1.261 8 N CA -0.391 52.293 53.050 -0.610 0.000 0.768 8 N CB 0.438 38.490 38.487 -0.725 0.000 1.304 8 N HN 0.647 nan 8.380 nan 0.000 0.536 9 W N 3.329 124.494 121.300 -0.225 0.000 2.632 9 W HA 0.563 5.223 4.660 0.001 0.000 0.328 9 W C -1.094 175.427 176.519 0.004 0.000 1.044 9 W CA -0.343 56.946 57.345 -0.094 0.000 1.225 9 W CB 1.825 31.250 29.460 -0.057 0.000 1.396 9 W HN 0.087 nan 8.180 nan 0.000 0.499 10 T N 3.871 117.826 114.554 -0.998 0.000 2.933 10 T HA 0.150 4.501 4.350 0.001 0.000 0.305 10 T C 0.194 174.148 174.700 -1.242 0.000 1.092 10 T CA -0.369 61.136 62.100 -0.992 0.000 1.008 10 T CB 1.093 69.710 68.868 -0.418 0.000 1.102 10 T HN 0.542 nan 8.240 nan 0.000 0.469 11 D N 1.826 121.631 120.400 -0.992 0.000 2.352 11 D HA 0.232 4.873 4.640 0.001 0.000 0.232 11 D C 1.528 177.690 176.300 -0.230 0.000 1.055 11 D CA 0.868 54.579 54.000 -0.482 0.000 0.891 11 D CB -0.379 40.326 40.800 -0.158 0.000 0.897 11 D HN 1.116 nan 8.370 nan 0.000 0.529 12 G N -1.129 107.522 108.800 -0.249 0.000 2.194 12 G HA2 -0.147 3.814 3.960 0.001 0.000 0.236 12 G HA3 -0.147 3.814 3.960 0.001 0.000 0.236 12 G C 0.596 175.441 174.900 -0.093 0.000 0.987 12 G CA -0.115 44.901 45.100 -0.140 0.000 0.635 12 G HN 0.790 nan 8.290 nan 0.000 0.520 13 G N 0.045 108.796 108.800 -0.082 0.000 2.390 13 G HA2 0.692 4.653 3.960 0.001 0.000 0.270 13 G HA3 0.692 4.653 3.960 0.001 0.000 0.270 13 G C 1.162 176.038 174.900 -0.040 0.000 1.211 13 G CA 1.321 46.395 45.100 -0.044 0.000 0.842 13 G HN 1.827 nan 8.290 nan 0.000 0.519 14 G N 0.847 109.629 108.800 -0.030 0.000 2.575 14 G HA2 -0.207 3.754 3.960 0.001 0.000 0.267 14 G HA3 -0.207 3.754 3.960 0.001 0.000 0.267 14 G C -0.153 174.722 174.900 -0.041 0.000 1.264 14 G CA 0.291 45.378 45.100 -0.022 0.000 0.935 14 G HN 1.047 nan 8.290 nan 0.000 0.568 15 I N -0.061 120.489 120.570 -0.033 0.000 2.378 15 I HA 0.529 4.699 4.170 0.001 0.000 0.291 15 I C -0.045 176.025 176.117 -0.078 0.000 0.992 15 I CA -0.734 60.537 61.300 -0.048 0.000 1.154 15 I CB 2.068 40.050 38.000 -0.030 0.000 1.315 15 I HN 0.366 nan 8.210 nan 0.000 0.448 16 V N 6.113 125.947 119.914 -0.134 0.000 2.385 16 V HA 0.243 4.363 4.120 0.001 0.000 0.277 16 V C -0.092 175.937 176.094 -0.107 0.000 1.012 16 V CA -0.678 61.484 62.300 -0.230 0.000 0.832 16 V CB 1.245 32.797 31.823 -0.451 0.000 1.028 16 V HN 0.768 nan 8.190 nan 0.000 0.436 17 N N 3.986 122.673 118.700 -0.023 0.000 2.602 17 N HA 0.422 5.163 4.740 0.001 0.000 0.238 17 N C -0.101 175.471 175.510 0.103 0.000 1.084 17 N CA -0.187 52.884 53.050 0.035 0.000 0.952 17 N CB 1.111 39.622 38.487 0.040 0.000 1.244 17 N HN 0.744 nan 8.380 nan 0.000 0.512 18 A N 3.484 126.383 122.820 0.131 0.000 2.274 18 A HA 0.433 4.754 4.320 0.001 0.000 0.309 18 A C -0.242 177.538 177.584 0.328 0.000 1.226 18 A CA -0.501 51.706 52.037 0.283 0.000 0.853 18 A CB 0.960 20.130 19.000 0.282 0.000 1.146 18 A HN 0.404 nan 8.150 nan 0.000 0.518 19 V N 3.825 123.930 119.914 0.319 0.000 2.357 19 V HA 0.195 4.316 4.120 0.001 0.000 0.284 19 V C 0.117 176.165 176.094 -0.077 0.000 1.018 19 V CA -0.851 61.519 62.300 0.117 0.000 0.841 19 V CB 1.372 33.250 31.823 0.091 0.000 0.991 19 V HN 0.893 nan 8.190 nan 0.000 0.437 20 N N 4.457 122.859 118.700 -0.497 0.000 2.508 20 N HA 0.234 4.975 4.740 0.001 0.000 0.253 20 N C 0.418 175.674 175.510 -0.422 0.000 1.145 20 N CA 0.239 52.702 53.050 -0.979 0.000 0.973 20 N CB 1.055 38.685 38.487 -1.429 0.000 1.305 20 N HN 0.793 nan 8.380 nan 0.000 0.506 21 G N 1.259 109.935 108.800 -0.206 0.000 2.553 21 G HA2 0.215 4.175 3.960 0.001 0.000 0.278 21 G HA3 0.215 4.175 3.960 0.001 0.000 0.278 21 G C -0.345 174.501 174.900 -0.090 0.000 1.349 21 G CA -0.494 44.549 45.100 -0.095 0.000 1.037 21 G HN 0.594 nan 8.290 nan 0.000 0.508 22 S N -0.871 114.800 115.700 -0.047 0.000 2.576 22 S HA 0.499 4.970 4.470 0.001 0.000 0.276 22 S C 1.298 175.891 174.600 -0.011 0.000 1.339 22 S CA 0.250 58.428 58.200 -0.037 0.000 1.039 22 S CB 0.717 63.901 63.200 -0.026 0.000 0.902 22 S HN 2.255 nan 8.310 nan 0.000 0.516 23 G N 2.256 111.050 108.800 -0.010 0.000 2.651 23 G HA2 -0.231 3.730 3.960 0.001 0.000 0.315 23 G HA3 -0.231 3.730 3.960 0.001 0.000 0.315 23 G C 0.713 175.641 174.900 0.045 0.000 1.258 23 G CA 0.201 45.312 45.100 0.018 0.000 1.002 23 G HN 1.837 nan 8.290 nan 0.000 0.551 24 G N 0.797 109.658 108.800 0.101 0.000 3.448 24 G HA2 0.353 4.314 3.960 0.001 0.000 0.261 24 G HA3 0.353 4.314 3.960 0.001 0.000 0.261 24 G C 0.464 175.498 174.900 0.222 0.000 1.173 24 G CA 0.800 45.996 45.100 0.160 0.000 0.835 24 G HN 0.771 nan 8.290 nan 0.000 0.534 25 N N 0.225 119.018 118.700 0.156 0.000 2.473 25 N HA 0.464 5.205 4.740 0.001 0.000 0.291 25 N C -1.214 174.420 175.510 0.206 0.000 1.083 25 N CA -0.399 52.738 53.050 0.144 0.000 0.951 25 N CB 1.458 39.987 38.487 0.070 0.000 1.164 25 N HN 0.219 nan 8.380 nan 0.000 0.480 26 Y N -0.638 119.740 120.300 0.131 0.000 2.624 26 Y HA 0.522 5.072 4.550 0.001 0.000 0.334 26 Y C -1.506 174.518 175.900 0.207 0.000 1.155 26 Y CA -1.068 57.126 58.100 0.158 0.000 1.046 26 Y CB 0.634 39.299 38.460 0.342 0.000 1.316 26 Y HN 0.448 nan 8.280 nan 0.000 0.457 27 S N 0.983 116.893 115.700 0.351 0.000 2.595 27 S HA 0.924 5.395 4.470 0.001 0.000 0.281 27 S C -1.813 173.035 174.600 0.413 0.000 1.117 27 S CA -0.779 57.578 58.200 0.263 0.000 0.873 27 S CB 1.837 65.130 63.200 0.154 0.000 1.108 27 S HN 1.048 nan 8.310 nan 0.000 0.477 28 V N 1.738 121.894 119.914 0.404 0.000 2.733 28 V HA 0.552 4.673 4.120 0.001 0.000 0.306 28 V C -1.364 174.991 176.094 0.435 0.000 1.084 28 V CA -0.834 61.727 62.300 0.434 0.000 0.905 28 V CB 1.983 34.124 31.823 0.531 0.000 1.010 28 V HN 0.966 nan 8.190 nan 0.000 0.424 29 N N 3.907 122.783 118.700 0.294 0.000 2.442 29 N HA 0.545 5.285 4.740 0.001 0.000 0.274 29 N C -1.200 174.423 175.510 0.190 0.000 1.002 29 N CA -0.319 52.829 53.050 0.164 0.000 0.910 29 N CB 2.496 41.014 38.487 0.051 0.000 1.244 29 N HN 0.875 nan 8.380 nan 0.000 0.492 30 W N 1.252 122.501 121.300 -0.086 0.000 2.962 30 W HA 0.719 5.379 4.660 0.001 0.000 0.341 30 W C -0.740 175.732 176.519 -0.079 0.000 1.155 30 W CA -1.131 56.115 57.345 -0.164 0.000 1.165 30 W CB 0.996 30.261 29.460 -0.325 0.000 1.435 30 W HN 0.397 nan 8.180 nan 0.000 0.546 31 S N 2.330 118.079 115.700 0.081 0.000 2.562 31 S HA 0.290 4.761 4.470 0.001 0.000 0.274 31 S C -0.625 174.007 174.600 0.053 0.000 1.160 31 S CA -0.862 57.336 58.200 -0.003 0.000 0.933 31 S CB 0.773 63.934 63.200 -0.065 0.000 1.100 31 S HN 0.907 nan 8.310 nan 0.000 0.468 32 N N 1.763 120.497 118.700 0.057 0.000 2.688 32 N HA -0.150 4.591 4.740 0.001 0.000 0.258 32 N C 0.316 175.854 175.510 0.048 0.000 1.016 32 N CA 1.655 54.726 53.050 0.036 0.000 0.747 32 N CB -1.662 36.825 38.487 -0.001 0.000 0.895 32 N HN 1.110 nan 8.380 nan 0.000 0.543 33 T N -3.697 110.927 114.554 0.117 0.000 2.852 33 T HA 0.692 5.043 4.350 0.001 0.000 0.281 33 T C 1.202 175.923 174.700 0.036 0.000 0.993 33 T CA -0.039 62.122 62.100 0.102 0.000 0.933 33 T CB 2.159 71.169 68.868 0.238 0.000 1.187 33 T HN 0.187 nan 8.240 nan 0.000 0.559 34 G N -0.356 108.473 108.800 0.049 0.000 3.392 34 G HA2 0.329 4.290 3.960 0.001 0.000 0.188 34 G HA3 0.329 4.290 3.960 0.001 0.000 0.188 34 G C -0.463 174.529 174.900 0.154 0.000 1.485 34 G CA -0.809 44.310 45.100 0.030 0.000 0.943 34 G HN 0.927 nan 8.290 nan 0.000 0.627 35 N N -0.574 118.262 118.700 0.225 0.000 2.443 35 N HA 0.560 5.301 4.740 0.001 0.000 0.295 35 N C -1.442 174.131 175.510 0.104 0.000 1.076 35 N CA -0.562 52.661 53.050 0.289 0.000 0.919 35 N CB 1.295 40.054 38.487 0.454 0.000 1.176 35 N HN 0.355 nan 8.380 nan 0.000 0.487 36 F N 0.502 120.465 119.950 0.022 0.000 2.654 36 F HA 0.635 5.163 4.527 0.002 0.000 0.308 36 F C -2.031 173.807 175.800 0.063 0.000 1.108 36 F CA -0.846 57.106 58.000 -0.079 0.000 0.957 36 F CB 0.885 39.745 39.000 -0.234 0.000 1.309 36 F HN 0.018 nan 8.300 nan 0.000 0.446 37 V N 3.059 123.118 119.914 0.242 0.000 2.612 37 V HA 0.679 4.800 4.120 0.001 0.000 0.301 37 V C -1.125 174.937 176.094 -0.052 0.000 1.059 37 V CA -0.679 61.583 62.300 -0.063 0.000 0.886 37 V CB 1.483 33.152 31.823 -0.257 0.000 1.007 37 V HN 0.860 nan 8.190 nan 0.000 0.426 38 V N 3.184 123.033 119.914 -0.108 0.000 2.735 38 V HA 1.057 5.178 4.120 0.001 0.000 0.310 38 V C 0.415 176.227 176.094 -0.469 0.000 1.061 38 V CA 0.181 62.294 62.300 -0.313 0.000 0.913 38 V CB 1.837 33.586 31.823 -0.124 0.000 1.005 38 V HN 1.164 nan 8.190 nan 0.000 0.428 39 G N 3.309 111.621 108.800 -0.813 0.000 2.356 39 G HA2 0.491 4.452 3.960 0.001 0.000 0.294 39 G HA3 0.491 4.452 3.960 0.001 0.000 0.294 39 G C -1.998 172.577 174.900 -0.543 0.000 1.423 39 G CA -0.797 43.788 45.100 -0.858 0.000 0.806 39 G HN 0.520 nan 8.290 nan 0.000 0.527 40 K N -0.610 119.649 120.400 -0.236 0.000 2.318 40 K HA 0.800 5.121 4.320 0.001 0.000 0.249 40 K C 0.175 176.725 176.600 -0.084 0.000 0.942 40 K CA -0.154 56.127 56.287 -0.010 0.000 0.808 40 K CB 2.381 34.977 32.500 0.160 0.000 1.189 40 K HN 1.127 nan 8.250 nan 0.000 0.428 41 G N 1.087 109.758 108.800 -0.215 0.000 2.637 41 G HA2 0.233 4.194 3.960 0.001 0.000 0.112 41 G HA3 0.233 4.194 3.960 0.001 0.000 0.112 41 G C -1.764 172.718 174.900 -0.696 0.000 1.181 41 G CA -0.647 44.096 45.100 -0.596 0.000 1.150 41 G HN 0.463 nan 8.290 nan 0.000 0.561 42 W N 0.618 122.038 121.300 0.200 0.000 2.819 42 W HA 0.460 5.120 4.660 0.001 0.000 0.337 42 W C 0.800 177.363 176.519 0.073 0.000 1.077 42 W CA -0.222 57.220 57.345 0.161 0.000 1.226 42 W CB 1.740 31.260 29.460 0.100 0.000 1.419 42 W HN 0.513 nan 8.180 nan 0.000 0.502 43 T N 0.965 115.675 114.554 0.260 0.000 2.788 43 T HA -0.092 4.259 4.350 0.001 0.000 0.268 43 T C 0.712 175.450 174.700 0.063 0.000 1.044 43 T CA 1.438 63.571 62.100 0.056 0.000 1.139 43 T CB -0.055 68.923 68.868 0.184 0.000 0.867 43 T HN 0.211 nan 8.240 nan 0.000 0.454 44 T N 1.851 116.502 114.554 0.161 0.000 2.809 44 T HA 0.560 4.911 4.350 0.001 0.000 0.296 44 T C 0.465 175.248 174.700 0.139 0.000 1.015 44 T CA -0.766 61.416 62.100 0.136 0.000 0.954 44 T CB 1.504 70.432 68.868 0.099 0.000 0.950 44 T HN 0.280 nan 8.240 nan 0.000 0.450 45 G N 1.605 110.534 108.800 0.215 0.000 2.636 45 G HA2 0.463 4.424 3.960 0.001 0.000 0.246 45 G HA3 0.463 4.424 3.960 0.001 0.000 0.246 45 G C -0.399 174.337 174.900 -0.273 0.000 1.216 45 G CA -0.342 44.879 45.100 0.201 0.000 0.854 45 G HN 0.685 nan 8.290 nan 0.000 0.572 46 S N 0.315 115.693 115.700 -0.536 0.000 2.548 46 S HA 0.610 5.081 4.470 0.001 0.000 0.276 46 S C -1.913 172.195 174.600 -0.821 0.000 1.129 46 S CA -1.234 56.425 58.200 -0.901 0.000 0.931 46 S CB 2.492 65.406 63.200 -0.475 0.000 1.068 46 S HN 0.329 nan 8.310 nan 0.000 0.480 47 P HA 0.137 nan 4.420 nan 0.000 0.233 47 P C 0.416 177.358 177.300 -0.597 0.000 1.167 47 P CA 0.564 63.221 63.100 -0.738 0.000 0.770 47 P CB -0.133 31.064 31.700 -0.839 0.000 0.837 48 F N -0.535 119.282 119.950 -0.222 0.000 2.695 48 F HA 0.312 4.840 4.527 0.001 0.000 0.303 48 F C 1.455 177.169 175.800 -0.144 0.000 1.091 48 F CA -0.948 56.950 58.000 -0.170 0.000 1.300 48 F CB -0.506 38.390 39.000 -0.174 0.000 1.071 48 F HN -0.237 nan 8.300 nan 0.000 0.578 49 R N 0.755 121.231 120.500 -0.040 0.000 2.543 49 R HA 0.265 4.606 4.340 0.001 0.000 0.277 49 R C -0.551 175.707 176.300 -0.070 0.000 1.074 49 R CA 0.274 56.288 56.100 -0.143 0.000 1.076 49 R CB 0.493 30.580 30.300 -0.354 0.000 0.993 49 R HN -0.045 nan 8.270 nan 0.000 0.459 50 T N 5.925 120.415 114.554 -0.105 0.000 2.770 50 T HA 0.354 4.705 4.350 0.001 0.000 0.297 50 T C -0.362 174.286 174.700 -0.087 0.000 0.997 50 T CA -0.458 61.612 62.100 -0.050 0.000 0.949 50 T CB 0.464 69.317 68.868 -0.025 0.000 0.941 50 T HN 0.373 nan 8.240 nan 0.000 0.457 51 I N 4.436 124.984 120.570 -0.035 0.000 2.353 51 I HA 0.299 4.470 4.170 0.001 0.000 0.293 51 I C 0.527 176.625 176.117 -0.031 0.000 0.992 51 I CA -0.355 60.956 61.300 0.019 0.000 1.268 51 I CB 0.844 38.912 38.000 0.113 0.000 1.387 51 I HN 0.492 nan 8.210 nan 0.000 0.478 52 N N 6.407 124.970 118.700 -0.229 0.000 2.361 52 N HA 0.597 5.338 4.740 0.001 0.000 0.302 52 N C -1.264 173.789 175.510 -0.761 0.000 1.074 52 N CA -0.558 52.069 53.050 -0.706 0.000 0.850 52 N CB 2.549 40.135 38.487 -1.502 0.000 1.228 52 N HN 0.601 nan 8.380 nan 0.000 0.491 53 Y N -1.122 118.707 120.300 -0.785 0.000 2.677 53 Y HA 0.450 5.000 4.550 0.001 0.000 0.334 53 Y C -1.919 173.947 175.900 -0.057 0.000 1.196 53 Y CA -1.183 56.699 58.100 -0.363 0.000 1.059 53 Y CB 1.339 39.753 38.460 -0.077 0.000 1.315 53 Y HN 0.512 nan 8.280 nan 0.000 0.455 54 N N 1.277 120.146 118.700 0.282 0.000 2.533 54 N HA 0.657 5.398 4.740 0.001 0.000 0.289 54 N C -1.710 173.971 175.510 0.285 0.000 1.103 54 N CA -0.483 52.698 53.050 0.218 0.000 0.877 54 N CB 1.631 40.321 38.487 0.338 0.000 1.419 54 N HN 1.048 nan 8.380 nan 0.000 0.517 55 A N 2.623 125.609 122.820 0.276 0.000 2.650 55 A HA 0.389 4.710 4.320 0.001 0.000 0.320 55 A C 1.356 179.060 177.584 0.200 0.000 1.466 55 A CA -0.227 51.961 52.037 0.251 0.000 1.099 55 A CB -0.219 18.944 19.000 0.271 0.000 1.136 55 A HN 0.872 nan 8.150 nan 0.000 0.532 56 G N 1.199 110.096 108.800 0.161 0.000 2.448 56 G HA2 0.163 4.124 3.960 0.001 0.000 0.219 56 G HA3 0.163 4.124 3.960 0.001 0.000 0.219 56 G C 0.431 175.418 174.900 0.145 0.000 1.127 56 G CA 1.172 46.350 45.100 0.130 0.000 0.766 56 G HN 0.674 nan 8.290 nan 0.000 0.552 57 V N -0.319 119.707 119.914 0.186 0.000 2.569 57 V HA 0.467 4.587 4.120 0.001 0.000 0.301 57 V C -1.470 174.848 176.094 0.372 0.000 1.044 57 V CA -0.992 61.435 62.300 0.210 0.000 0.874 57 V CB 2.194 34.105 31.823 0.146 0.000 1.002 57 V HN 0.346 nan 8.190 nan 0.000 0.424 58 W N 6.148 127.514 121.300 0.109 0.000 2.533 58 W HA 0.695 5.356 4.660 0.001 0.000 0.291 58 W C -0.739 175.848 176.519 0.113 0.000 1.013 58 W CA -0.671 56.761 57.345 0.145 0.000 1.436 58 W CB 1.656 31.204 29.460 0.146 0.000 1.291 58 W HN 0.638 nan 8.180 nan 0.000 0.396 59 A N 7.387 129.999 122.820 -0.347 0.000 3.159 59 A HA 0.415 4.736 4.320 0.001 0.000 0.330 59 A C -2.764 174.503 177.584 -0.528 0.000 1.032 59 A CA -1.113 50.687 52.037 -0.395 0.000 0.841 59 A CB 0.412 19.287 19.000 -0.208 0.000 1.093 59 A HN 0.239 nan 8.150 nan 0.000 0.478 60 P HA 0.272 nan 4.420 nan 0.000 0.282 60 P C -0.057 177.098 177.300 -0.240 0.000 1.249 60 P CA -0.282 62.580 63.100 -0.396 0.000 0.806 60 P CB 1.288 32.802 31.700 -0.310 0.000 0.984 61 N N 0.288 118.879 118.700 -0.182 0.000 2.356 61 N HA 0.119 4.860 4.740 0.001 0.000 0.178 61 N C 1.073 176.578 175.510 -0.008 0.000 1.075 61 N CA 0.612 53.594 53.050 -0.113 0.000 0.889 61 N CB 0.453 38.849 38.487 -0.152 0.000 0.999 61 N HN 0.607 nan 8.380 nan 0.000 0.464 62 G N -0.471 108.370 108.800 0.068 0.000 3.265 62 G HA2 0.149 4.110 3.960 0.001 0.000 0.171 62 G HA3 0.149 4.110 3.960 0.001 0.000 0.171 62 G C -0.931 174.097 174.900 0.213 0.000 1.110 62 G CA -0.614 44.564 45.100 0.129 0.000 0.855 62 G HN 0.145 nan 8.290 nan 0.000 0.658 63 N N 0.376 119.210 118.700 0.223 0.000 2.416 63 N HA 0.473 5.214 4.740 0.001 0.000 0.265 63 N C -0.185 175.438 175.510 0.188 0.000 1.195 63 N CA 0.167 53.364 53.050 0.244 0.000 0.943 63 N CB 0.279 38.892 38.487 0.211 0.000 1.115 63 N HN 0.713 nan 8.380 nan 0.000 0.481 64 G N 2.460 111.395 108.800 0.226 0.000 2.742 64 G HA2 0.421 4.382 3.960 0.001 0.000 0.296 64 G HA3 0.421 4.382 3.960 0.001 0.000 0.296 64 G C -2.113 173.106 174.900 0.531 0.000 1.436 64 G CA -0.413 44.816 45.100 0.216 0.000 0.928 64 G HN 0.391 nan 8.290 nan 0.000 0.520 65 Y N 0.164 120.784 120.300 0.533 0.000 2.409 65 Y HA 0.638 5.189 4.550 0.002 0.000 0.343 65 Y C -0.310 175.729 175.900 0.232 0.000 0.973 65 Y CA -1.802 56.581 58.100 0.471 0.000 1.064 65 Y CB 2.340 41.005 38.460 0.342 0.000 1.207 65 Y HN 0.479 nan 8.280 nan 0.000 0.452 66 L N 3.226 124.467 121.223 0.030 0.000 2.283 66 L HA 0.715 5.056 4.340 0.001 0.000 0.281 66 L C -0.286 176.531 176.870 -0.088 0.000 1.033 66 L CA 0.237 54.837 54.840 -0.399 0.000 0.848 66 L CB 0.467 41.824 42.059 -1.171 0.000 1.226 66 L HN 0.752 nan 8.230 nan 0.000 0.429 67 T N 3.953 118.517 114.554 0.017 0.000 2.889 67 T HA 0.412 4.763 4.350 0.001 0.000 0.315 67 T C -1.269 173.474 174.700 0.071 0.000 1.291 67 T CA -0.661 61.508 62.100 0.116 0.000 1.028 67 T CB 0.915 69.993 68.868 0.350 0.000 1.235 67 T HN 0.519 nan 8.240 nan 0.000 0.491 68 L N 4.355 125.613 121.223 0.058 0.000 2.453 68 L HA 0.608 4.949 4.340 0.001 0.000 0.272 68 L C -1.213 175.680 176.870 0.038 0.000 1.182 68 L CA 0.182 55.039 54.840 0.028 0.000 0.858 68 L CB 0.137 42.181 42.059 -0.025 0.000 1.120 68 L HN 0.736 nan 8.230 nan 0.000 0.474 69 Y N 4.321 124.487 120.300 -0.223 0.000 2.470 69 Y HA 0.746 5.297 4.550 0.001 0.000 0.341 69 Y C -0.240 175.281 175.900 -0.632 0.000 1.021 69 Y CA -0.037 57.752 58.100 -0.518 0.000 1.025 69 Y CB 1.843 40.084 38.460 -0.366 0.000 1.266 69 Y HN 0.794 nan 8.280 nan 0.000 0.448 70 G N 2.552 110.253 108.800 -1.832 0.000 2.550 70 G HA2 0.476 4.437 3.960 0.001 0.000 0.293 70 G HA3 0.476 4.437 3.960 0.001 0.000 0.293 70 G C -2.568 171.200 174.900 -1.887 0.000 1.402 70 G CA -0.864 43.255 45.100 -1.634 0.000 0.784 70 G HN 0.584 nan 8.290 nan 0.000 0.482 71 W N -0.513 120.071 121.300 -1.194 0.000 3.031 71 W HA 0.706 5.367 4.660 0.002 0.000 0.337 71 W C 0.078 176.251 176.519 -0.576 0.000 1.187 71 W CA -0.328 56.483 57.345 -0.889 0.000 1.166 71 W CB 2.431 31.331 29.460 -0.932 0.000 1.437 71 W HN 0.787 nan 8.180 nan 0.000 0.551 72 T N -1.076 113.326 114.554 -0.253 0.000 2.896 72 T HA 0.801 5.152 4.350 0.001 0.000 0.297 72 T C -0.779 173.765 174.700 -0.260 0.000 1.108 72 T CA -1.177 60.694 62.100 -0.381 0.000 1.004 72 T CB 2.278 70.759 68.868 -0.646 0.000 1.159 72 T HN 0.448 nan 8.240 nan 0.000 0.499 73 R N 0.254 120.610 120.500 -0.241 0.000 2.832 73 R HA 0.689 5.029 4.340 0.001 0.000 0.271 73 R C -0.450 175.760 176.300 -0.149 0.000 0.996 73 R CA -0.896 55.097 56.100 -0.177 0.000 0.977 73 R CB 1.767 31.976 30.300 -0.152 0.000 1.168 73 R HN 0.937 nan 8.270 nan 0.000 0.482 74 S N 0.579 116.211 115.700 -0.112 0.000 3.667 74 S HA -0.088 4.383 4.470 0.001 0.000 0.405 74 S C -2.316 172.232 174.600 -0.088 0.000 0.913 74 S CA 0.100 58.251 58.200 -0.081 0.000 1.288 74 S CB -1.454 61.710 63.200 -0.060 0.000 0.905 74 S HN 0.501 nan 8.310 nan 0.000 0.550 75 P HA 0.566 nan 4.420 nan 0.000 0.283 75 P C -0.145 177.072 177.300 -0.138 0.000 1.278 75 P CA -1.056 61.985 63.100 -0.097 0.000 0.834 75 P CB 0.627 32.282 31.700 -0.075 0.000 1.150 76 L N 1.473 122.630 121.223 -0.110 0.000 2.433 76 L HA 0.280 4.621 4.340 0.001 0.000 0.275 76 L C -0.488 176.302 176.870 -0.134 0.000 1.128 76 L CA 0.571 55.346 54.840 -0.109 0.000 0.875 76 L CB -1.211 40.800 42.059 -0.079 0.000 1.171 76 L HN 0.190 nan 8.230 nan 0.000 0.463 77 I N 4.626 125.059 120.570 -0.228 0.000 2.569 77 I HA 0.314 4.485 4.170 0.001 0.000 0.290 77 I C -0.586 175.110 176.117 -0.702 0.000 1.088 77 I CA -0.626 60.402 61.300 -0.453 0.000 1.047 77 I CB 2.173 39.789 38.000 -0.640 0.000 1.237 77 I HN 0.514 nan 8.210 nan 0.000 0.421 78 E N 6.401 125.982 120.200 -1.032 0.000 2.109 78 E HA 0.335 4.686 4.350 0.001 0.000 0.278 78 E C -1.698 174.222 176.600 -1.133 0.000 0.954 78 E CA -0.551 54.837 56.400 -1.687 0.000 0.779 78 E CB 1.034 29.596 29.700 -1.896 0.000 1.093 78 E HN 0.461 nan 8.360 nan 0.000 0.401 79 Y N 2.544 122.184 120.300 -1.100 0.000 2.587 79 Y HA 0.662 5.213 4.550 0.001 0.000 0.337 79 Y C -1.519 173.962 175.900 -0.699 0.000 1.065 79 Y CA -1.104 56.591 58.100 -0.675 0.000 1.126 79 Y CB 0.885 39.222 38.460 -0.205 0.000 1.279 79 Y HN 0.290 nan 8.280 nan 0.000 0.489 80 Y N -0.097 120.154 120.300 -0.081 0.000 2.534 80 Y HA 0.631 5.182 4.550 0.002 0.000 0.345 80 Y C -1.231 174.839 175.900 0.283 0.000 1.031 80 Y CA -1.453 56.634 58.100 -0.022 0.000 1.022 80 Y CB 2.673 40.948 38.460 -0.310 0.000 1.292 80 Y HN 0.539 nan 8.280 nan 0.000 0.459 81 V N 3.380 123.519 119.914 0.375 0.000 2.454 81 V HA 0.254 4.375 4.120 0.001 0.000 0.267 81 V C -0.929 175.332 176.094 0.279 0.000 0.993 81 V CA -0.805 61.624 62.300 0.214 0.000 0.836 81 V CB 1.004 32.753 31.823 -0.124 0.000 1.055 81 V HN 0.556 nan 8.190 nan 0.000 0.452 82 V N 3.249 123.399 119.914 0.393 0.000 2.427 82 V HA 0.239 4.360 4.120 0.001 0.000 0.268 82 V C 0.863 177.239 176.094 0.470 0.000 1.046 82 V CA 0.143 62.670 62.300 0.380 0.000 0.970 82 V CB 1.241 33.241 31.823 0.296 0.000 1.001 82 V HN 0.718 nan 8.190 nan 0.000 0.476 83 D N 1.842 122.451 120.400 0.348 0.000 2.338 83 D HA 0.140 4.781 4.640 0.001 0.000 0.208 83 D C 0.867 177.277 176.300 0.184 0.000 0.997 83 D CA 0.832 55.015 54.000 0.306 0.000 0.880 83 D CB 0.864 41.824 40.800 0.267 0.000 0.980 83 D HN 0.568 nan 8.370 nan 0.000 0.509 84 S N -1.503 114.288 115.700 0.152 0.000 2.596 84 S HA 0.628 5.099 4.470 0.001 0.000 0.270 84 S C -1.975 172.874 174.600 0.415 0.000 1.155 84 S CA -0.912 57.277 58.200 -0.018 0.000 0.827 84 S CB 0.696 63.757 63.200 -0.231 0.000 1.130 84 S HN 0.179 nan 8.310 nan 0.000 0.467 85 W N 0.331 121.933 121.300 0.504 0.000 2.940 85 W HA 0.827 5.488 4.660 0.001 0.000 0.394 85 W C 0.170 177.047 176.519 0.597 0.000 1.155 85 W CA -0.407 57.325 57.345 0.645 0.000 1.165 85 W CB -0.028 29.694 29.460 0.437 0.000 1.492 85 W HN 0.810 nan 8.180 nan 0.000 0.593 86 G N -0.063 109.170 108.800 0.722 0.000 3.226 86 G HA2 0.311 4.271 3.960 0.001 0.000 0.190 86 G HA3 0.311 4.271 3.960 0.001 0.000 0.190 86 G C 0.788 175.951 174.900 0.437 0.000 1.988 86 G CA 0.549 45.887 45.100 0.396 0.000 0.859 86 G HN 0.857 nan 8.290 nan 0.000 0.631 87 T N -3.046 111.730 114.554 0.370 0.000 3.081 87 T HA 0.174 4.525 4.350 0.001 0.000 0.255 87 T C 0.102 175.050 174.700 0.412 0.000 1.113 87 T CA 0.421 62.718 62.100 0.329 0.000 1.082 87 T CB -0.127 68.875 68.868 0.224 0.000 0.939 87 T HN 0.239 nan 8.240 nan 0.000 0.506 88 Y N 1.742 122.241 120.300 0.332 0.000 2.338 88 Y HA 0.563 5.114 4.550 0.002 0.000 0.333 88 Y C -0.317 175.617 175.900 0.056 0.000 0.968 88 Y CA -2.236 55.977 58.100 0.189 0.000 1.123 88 Y CB 1.342 39.899 38.460 0.162 0.000 1.165 88 Y HN -0.045 nan 8.280 nan 0.000 0.452 89 R N 8.372 128.346 120.500 -0.878 0.000 2.216 89 R HA 0.371 4.712 4.340 0.001 0.000 0.332 89 R C -2.609 172.754 176.300 -1.562 0.000 1.056 89 R CA -1.914 53.319 56.100 -1.446 0.000 0.901 89 R CB 0.576 30.116 30.300 -1.266 0.000 1.039 89 R HN 0.464 nan 8.270 nan 0.000 0.456 90 P HA 0.032 nan 4.420 nan 0.000 0.268 90 P C -0.839 175.748 177.300 -1.189 0.000 1.204 90 P CA 0.106 62.446 63.100 -1.268 0.000 0.768 90 P CB 1.355 32.248 31.700 -1.344 0.000 0.842 91 T N -0.273 113.598 114.554 -1.139 0.000 2.812 91 T HA 0.827 5.178 4.350 0.001 0.000 0.294 91 T C -0.142 173.871 174.700 -1.145 0.000 1.159 91 T CA -0.330 60.898 62.100 -1.454 0.000 1.008 91 T CB 1.909 70.138 68.868 -1.064 0.000 1.289 91 T HN 0.541 nan 8.240 nan 0.000 0.514 92 G N -0.062 108.060 108.800 -1.130 0.000 2.696 92 G HA2 0.502 4.462 3.960 0.001 0.000 0.151 92 G HA3 0.502 4.462 3.960 0.001 0.000 0.151 92 G C -1.028 173.806 174.900 -0.110 0.000 1.197 92 G CA -0.432 44.404 45.100 -0.440 0.000 1.053 92 G HN 0.890 nan 8.290 nan 0.000 0.546 93 T N 1.420 116.012 114.554 0.064 0.000 2.727 93 T HA 0.322 4.673 4.350 0.001 0.000 0.295 93 T C -0.494 174.373 174.700 0.278 0.000 0.915 93 T CA 0.142 62.329 62.100 0.145 0.000 1.066 93 T CB 0.329 69.243 68.868 0.076 0.000 0.891 93 T HN 0.383 nan 8.240 nan 0.000 0.516 94 Y N 3.892 124.307 120.300 0.193 0.000 2.526 94 Y HA 0.098 4.649 4.550 0.002 0.000 0.330 94 Y C 1.207 177.050 175.900 -0.095 0.000 1.156 94 Y CA 0.265 58.392 58.100 0.045 0.000 1.419 94 Y CB 0.517 39.001 38.460 0.040 0.000 1.250 94 Y HN 0.503 nan 8.280 nan 0.000 0.540 95 K N 4.066 123.975 120.400 -0.819 0.000 2.436 95 K HA 0.395 4.716 4.320 0.001 0.000 0.198 95 K C 0.515 176.430 176.600 -1.142 0.000 1.174 95 K CA 0.649 56.481 56.287 -0.758 0.000 0.951 95 K CB 1.136 33.265 32.500 -0.618 0.000 1.040 95 K HN 0.928 nan 8.250 nan 0.000 0.536 96 G N 0.855 108.732 108.800 -1.538 0.000 2.351 96 G HA2 0.054 4.015 3.960 0.001 0.000 0.279 96 G HA3 0.054 4.015 3.960 0.001 0.000 0.279 96 G C -1.251 173.298 174.900 -0.585 0.000 1.297 96 G CA -0.270 44.238 45.100 -0.988 0.000 0.886 96 G HN 0.043 nan 8.290 nan 0.000 0.493 97 T N -3.091 111.370 114.554 -0.155 0.000 2.901 97 T HA 0.832 5.183 4.350 0.001 0.000 0.293 97 T C -1.321 173.409 174.700 0.049 0.000 1.084 97 T CA -0.375 61.723 62.100 -0.003 0.000 1.008 97 T CB 1.906 70.828 68.868 0.090 0.000 1.170 97 T HN 2.028 nan 8.240 nan 0.000 0.509 98 V N 0.889 120.855 119.914 0.086 0.000 2.777 98 V HA 0.695 4.816 4.120 0.001 0.000 0.306 98 V C -1.767 174.379 176.094 0.088 0.000 1.112 98 V CA -0.857 61.461 62.300 0.030 0.000 0.917 98 V CB 2.106 33.871 31.823 -0.096 0.000 1.018 98 V HN 0.949 nan 8.190 nan 0.000 0.426 99 K N 3.420 123.842 120.400 0.036 0.000 2.227 99 K HA 0.790 5.111 4.320 0.001 0.000 0.280 99 K C -0.534 176.081 176.600 0.024 0.000 1.041 99 K CA 0.175 56.507 56.287 0.075 0.000 0.905 99 K CB 1.479 34.007 32.500 0.047 0.000 1.068 99 K HN 0.734 nan 8.250 nan 0.000 0.470 100 S N 2.499 118.276 115.700 0.128 0.000 2.543 100 S HA 0.229 4.700 4.470 0.001 0.000 0.273 100 S C -1.474 173.253 174.600 0.212 0.000 1.152 100 S CA -0.726 57.513 58.200 0.065 0.000 0.910 100 S CB 0.532 63.620 63.200 -0.186 0.000 1.105 100 S HN 0.794 nan 8.310 nan 0.000 0.465 101 D N 2.922 123.399 120.400 0.128 0.000 2.689 101 D HA -0.185 4.456 4.640 0.001 0.000 0.237 101 D C 0.964 177.347 176.300 0.137 0.000 1.148 101 D CA 1.642 55.723 54.000 0.136 0.000 0.656 101 D CB -1.489 39.418 40.800 0.179 0.000 1.050 101 D HN 1.529 nan 8.370 nan 0.000 0.426 102 G N -1.318 107.544 108.800 0.104 0.000 2.179 102 G HA2 -0.189 3.772 3.960 0.001 0.000 0.260 102 G HA3 -0.189 3.772 3.960 0.001 0.000 0.260 102 G C 0.540 175.485 174.900 0.076 0.000 0.977 102 G CA 0.634 45.780 45.100 0.078 0.000 0.641 102 G HN 0.984 nan 8.290 nan 0.000 0.533 103 G N -1.527 107.344 108.800 0.118 0.000 2.630 103 G HA2 0.693 4.654 3.960 0.001 0.000 0.296 103 G HA3 0.693 4.654 3.960 0.001 0.000 0.296 103 G C -0.722 174.212 174.900 0.058 0.000 1.285 103 G CA 0.323 45.438 45.100 0.026 0.000 0.958 103 G HN 0.595 nan 8.290 nan 0.000 0.479 104 T N 0.704 115.229 114.554 -0.048 0.000 2.779 104 T HA 0.530 4.881 4.350 0.001 0.000 0.280 104 T C -1.355 173.335 174.700 -0.016 0.000 0.987 104 T CA 0.060 62.191 62.100 0.052 0.000 0.966 104 T CB 0.730 69.628 68.868 0.050 0.000 0.933 104 T HN 0.307 nan 8.240 nan 0.000 0.442 105 Y N 1.035 121.409 120.300 0.123 0.000 2.429 105 Y HA 0.398 4.949 4.550 0.001 0.000 0.342 105 Y C 0.419 176.366 175.900 0.079 0.000 1.004 105 Y CA -1.309 56.886 58.100 0.158 0.000 1.075 105 Y CB 1.182 39.804 38.460 0.269 0.000 1.214 105 Y HN 0.511 nan 8.280 nan 0.000 0.455 106 D N 2.827 123.331 120.400 0.173 0.000 2.255 106 D HA 0.360 5.001 4.640 0.001 0.000 0.249 106 D C -0.419 175.712 176.300 -0.281 0.000 1.078 106 D CA 0.040 53.983 54.000 -0.095 0.000 0.896 106 D CB 1.604 42.277 40.800 -0.213 0.000 1.194 106 D HN 0.400 nan 8.370 nan 0.000 0.429 107 I N 2.393 122.663 120.570 -0.500 0.000 2.336 107 I HA 0.254 4.425 4.170 0.001 0.000 0.292 107 I C -0.723 175.024 176.117 -0.616 0.000 0.991 107 I CA -0.569 60.507 61.300 -0.374 0.000 1.227 107 I CB 0.645 38.490 38.000 -0.258 0.000 1.366 107 I HN 0.193 nan 8.210 nan 0.000 0.466 108 Y N 2.566 122.837 120.300 -0.047 0.000 2.581 108 Y HA 0.621 5.171 4.550 0.001 0.000 0.345 108 Y C 0.165 176.081 175.900 0.028 0.000 1.036 108 Y CA -1.067 56.993 58.100 -0.067 0.000 1.042 108 Y CB 2.257 40.632 38.460 -0.142 0.000 1.289 108 Y HN 0.496 nan 8.280 nan 0.000 0.471 109 T N -1.489 113.190 114.554 0.208 0.000 2.876 109 T HA 0.826 5.177 4.350 0.001 0.000 0.289 109 T C -0.534 174.278 174.700 0.187 0.000 1.014 109 T CA -0.699 61.529 62.100 0.213 0.000 0.986 109 T CB 1.762 70.684 68.868 0.090 0.000 1.021 109 T HN 0.791 nan 8.240 nan 0.000 0.458 110 T N -0.940 113.757 114.554 0.238 0.000 2.841 110 T HA 0.778 5.129 4.350 0.001 0.000 0.296 110 T C -0.793 173.926 174.700 0.032 0.000 1.166 110 T CA -0.827 61.354 62.100 0.136 0.000 1.007 110 T CB 1.802 70.782 68.868 0.187 0.000 1.253 110 T HN 0.695 nan 8.240 nan 0.000 0.511 111 T N 1.475 115.984 114.554 -0.074 0.000 2.893 111 T HA 0.647 4.997 4.350 0.001 0.000 0.293 111 T C -0.770 173.611 174.700 -0.533 0.000 1.027 111 T CA -0.932 60.962 62.100 -0.343 0.000 0.988 111 T CB 1.398 70.012 68.868 -0.424 0.000 1.043 111 T HN 0.479 nan 8.240 nan 0.000 0.461 112 R N 1.867 121.875 120.500 -0.821 0.000 2.393 112 R HA 0.474 4.815 4.340 0.001 0.000 0.310 112 R C -1.404 174.361 176.300 -0.893 0.000 0.968 112 R CA -0.571 55.045 56.100 -0.807 0.000 0.867 112 R CB 1.316 30.916 30.300 -1.167 0.000 1.124 112 R HN 0.634 nan 8.270 nan 0.000 0.450 113 Y N 0.847 121.004 120.300 -0.237 0.000 2.364 113 Y HA 0.152 4.703 4.550 0.001 0.000 0.340 113 Y C 0.728 176.584 175.900 -0.074 0.000 0.975 113 Y CA -1.107 56.911 58.100 -0.136 0.000 1.089 113 Y CB 1.340 39.751 38.460 -0.083 0.000 1.192 113 Y HN 0.652 nan 8.280 nan 0.000 0.454 114 N N 1.200 119.959 118.700 0.098 0.000 2.688 114 N HA -0.188 4.553 4.740 0.001 0.000 0.258 114 N C -1.419 174.152 175.510 0.101 0.000 1.016 114 N CA 0.748 53.857 53.050 0.097 0.000 0.747 114 N CB -0.658 37.886 38.487 0.096 0.000 0.895 114 N HN 0.853 nan 8.380 nan 0.000 0.543 115 A N 0.368 123.257 122.820 0.115 0.000 2.384 115 A HA 0.849 5.170 4.320 0.001 0.000 0.312 115 A C -2.597 175.163 177.584 0.294 0.000 1.113 115 A CA -1.454 50.694 52.037 0.184 0.000 0.779 115 A CB 1.378 20.444 19.000 0.109 0.000 1.307 115 A HN 0.181 nan 8.150 nan 0.000 0.436 116 P HA 0.312 nan 4.420 nan 0.000 0.272 116 P C -0.149 177.189 177.300 0.063 0.000 1.223 116 P CA 0.130 63.314 63.100 0.141 0.000 0.784 116 P CB 1.064 32.855 31.700 0.152 0.000 0.923 117 S N 0.754 116.338 115.700 -0.193 0.000 2.705 117 S HA 0.401 4.872 4.470 0.001 0.000 0.280 117 S C 1.156 175.271 174.600 -0.808 0.000 1.174 117 S CA -0.778 57.045 58.200 -0.627 0.000 0.823 117 S CB 0.247 63.049 63.200 -0.664 0.000 1.162 117 S HN 0.371 nan 8.310 nan 0.000 0.487 118 I N -1.624 118.129 120.570 -1.361 0.000 2.567 118 I HA 0.041 4.212 4.170 0.001 0.000 0.257 118 I C 0.813 176.602 176.117 -0.546 0.000 1.184 118 I CA 1.275 61.997 61.300 -0.964 0.000 1.451 118 I CB -0.551 36.725 38.000 -1.206 0.000 1.089 118 I HN 0.411 nan 8.210 nan 0.000 0.441 119 D N 1.982 122.086 120.400 -0.493 0.000 2.336 119 D HA 0.214 4.854 4.640 0.001 0.000 0.229 119 D C 1.183 177.370 176.300 -0.190 0.000 1.061 119 D CA 1.089 54.918 54.000 -0.285 0.000 0.875 119 D CB 0.118 40.775 40.800 -0.239 0.000 0.904 119 D HN 0.588 nan 8.370 nan 0.000 0.525 120 G N 1.120 109.802 108.800 -0.197 0.000 2.846 120 G HA2 -0.212 3.749 3.960 0.001 0.000 0.660 120 G HA3 -0.212 3.749 3.960 0.001 0.000 0.660 120 G C -0.076 174.789 174.900 -0.058 0.000 1.464 120 G CA -0.358 44.682 45.100 -0.100 0.000 0.891 120 G HN 0.212 nan 8.290 nan 0.000 0.552 121 D N -0.932 119.465 120.400 -0.006 0.000 3.396 121 D HA -0.182 4.459 4.640 0.001 0.000 0.196 121 D C 0.787 177.112 176.300 0.042 0.000 1.347 121 D CA 1.530 55.543 54.000 0.021 0.000 1.106 121 D CB -0.516 40.289 40.800 0.010 0.000 0.619 121 D HN 0.938 nan 8.370 nan 0.000 0.728 122 R N -0.593 119.939 120.500 0.053 0.000 2.651 122 R HA 0.724 5.065 4.340 0.001 0.000 0.278 122 R C -0.505 175.852 176.300 0.095 0.000 1.010 122 R CA -0.455 55.700 56.100 0.091 0.000 0.896 122 R CB 2.643 33.001 30.300 0.097 0.000 1.211 122 R HN 0.474 nan 8.270 nan 0.000 0.456 123 T N -0.272 114.374 114.554 0.153 0.000 2.693 123 T HA 0.341 4.692 4.350 0.001 0.000 0.304 123 T C -1.322 173.478 174.700 0.167 0.000 1.471 123 T CA -0.369 61.819 62.100 0.148 0.000 0.993 123 T CB 1.886 70.832 68.868 0.130 0.000 1.554 123 T HN 0.423 nan 8.240 nan 0.000 0.496 124 T N 2.727 117.338 114.554 0.094 0.000 2.767 124 T HA 0.733 5.084 4.350 0.001 0.000 0.284 124 T C -1.023 173.668 174.700 -0.014 0.000 0.973 124 T CA -0.285 61.761 62.100 -0.090 0.000 0.996 124 T CB -0.224 68.598 68.868 -0.075 0.000 0.927 124 T HN 0.449 nan 8.240 nan 0.000 0.456 125 F N -0.695 119.149 119.950 -0.176 0.000 2.662 125 F HA 0.733 5.261 4.527 0.001 0.000 0.312 125 F C -0.306 175.354 175.800 -0.233 0.000 1.113 125 F CA -1.273 56.627 58.000 -0.165 0.000 0.951 125 F CB 0.660 39.611 39.000 -0.080 0.000 1.344 125 F HN 0.241 nan 8.300 nan 0.000 0.462 126 T N 1.226 115.757 114.554 -0.038 0.000 2.909 126 T HA 0.439 4.790 4.350 0.001 0.000 0.286 126 T C -0.791 173.804 174.700 -0.175 0.000 1.002 126 T CA -0.571 61.448 62.100 -0.136 0.000 1.074 126 T CB 1.173 69.968 68.868 -0.121 0.000 0.984 126 T HN 0.592 nan 8.240 nan 0.000 0.495 127 Q N 1.368 121.087 119.800 -0.135 0.000 2.331 127 Q HA 0.402 4.742 4.340 0.001 0.000 0.267 127 Q C -1.370 174.563 176.000 -0.112 0.000 1.006 127 Q CA -0.871 54.796 55.803 -0.228 0.000 0.818 127 Q CB 1.596 30.272 28.738 -0.104 0.000 1.276 127 Q HN 0.534 nan 8.270 nan 0.000 0.450 128 Y N 1.101 121.116 120.300 -0.475 0.000 2.320 128 Y HA 0.396 4.947 4.550 0.002 0.000 0.334 128 Y C -0.730 174.830 175.900 -0.567 0.000 1.055 128 Y CA -1.513 56.207 58.100 -0.633 0.000 1.143 128 Y CB 0.709 38.487 38.460 -1.137 0.000 1.193 128 Y HN 0.555 nan 8.280 nan 0.000 0.477 129 W N 0.326 121.516 121.300 -0.183 0.000 2.936 129 W HA 0.639 5.300 4.660 0.002 0.000 0.338 129 W C -0.604 176.040 176.519 0.207 0.000 1.121 129 W CA -0.707 56.686 57.345 0.079 0.000 1.209 129 W CB 1.904 31.420 29.460 0.093 0.000 1.420 129 W HN 0.181 nan 8.180 nan 0.000 0.516 130 S N 1.752 117.852 115.700 0.666 0.000 2.745 130 S HA 0.586 5.057 4.470 0.001 0.000 0.283 130 S C -1.222 173.725 174.600 0.579 0.000 1.170 130 S CA -0.567 57.993 58.200 0.599 0.000 1.119 130 S CB 0.650 64.172 63.200 0.536 0.000 1.035 130 S HN 0.210 nan 8.310 nan 0.000 0.483 131 V N 4.458 124.683 119.914 0.519 0.000 2.409 131 V HA 0.456 4.577 4.120 0.001 0.000 0.291 131 V C 0.533 176.848 176.094 0.369 0.000 1.020 131 V CA -0.969 61.579 62.300 0.413 0.000 0.848 131 V CB 1.376 33.298 31.823 0.164 0.000 0.990 131 V HN 0.719 nan 8.190 nan 0.000 0.430 132 R N 2.537 123.231 120.500 0.323 0.000 2.585 132 R HA 0.027 4.368 4.340 0.001 0.000 0.275 132 R C 1.309 177.706 176.300 0.162 0.000 1.018 132 R CA 0.328 56.380 56.100 -0.079 0.000 1.072 132 R CB 0.445 30.681 30.300 -0.106 0.000 0.953 132 R HN 0.747 nan 8.270 nan 0.000 0.419 133 Q N 0.649 120.488 119.800 0.065 0.000 2.167 133 Q HA -0.087 4.254 4.340 0.001 0.000 0.202 133 Q C 0.212 176.362 176.000 0.250 0.000 0.970 133 Q CA 1.353 57.234 55.803 0.129 0.000 0.855 133 Q CB 0.212 28.993 28.738 0.071 0.000 0.911 133 Q HN 0.645 nan 8.270 nan 0.000 0.438 134 S N -0.618 115.225 115.700 0.239 0.000 2.549 134 S HA 0.443 4.914 4.470 0.001 0.000 0.280 134 S C -0.997 173.641 174.600 0.064 0.000 1.109 134 S CA -1.152 57.177 58.200 0.215 0.000 0.905 134 S CB 2.144 65.398 63.200 0.089 0.000 1.081 134 S HN -0.035 nan 8.310 nan 0.000 0.477 135 K N 1.357 121.611 120.400 -0.244 0.000 2.484 135 K HA 0.095 4.416 4.320 0.001 0.000 0.280 135 K C 0.339 176.841 176.600 -0.164 0.000 1.013 135 K CA 0.014 56.015 56.287 -0.476 0.000 1.029 135 K CB 0.382 32.516 32.500 -0.611 0.000 0.902 135 K HN 0.503 nan 8.250 nan 0.000 0.481 136 R N 4.006 124.449 120.500 -0.095 0.000 2.389 136 R HA 0.122 4.463 4.340 0.001 0.000 0.295 136 R C -2.250 174.051 176.300 0.001 0.000 1.075 136 R CA -1.599 54.495 56.100 -0.011 0.000 1.005 136 R CB 0.419 30.757 30.300 0.062 0.000 0.987 136 R HN 0.320 nan 8.270 nan 0.000 0.452 137 P HA 0.010 nan 4.420 nan 0.000 0.268 137 P C -0.712 176.618 177.300 0.051 0.000 1.204 137 P CA 0.026 63.146 63.100 0.034 0.000 0.768 137 P CB 0.958 32.674 31.700 0.028 0.000 0.842 138 T N -1.486 113.121 114.554 0.088 0.000 2.923 138 T HA 0.594 4.945 4.350 0.001 0.000 0.281 138 T C 0.951 175.709 174.700 0.097 0.000 0.995 138 T CA -0.049 62.116 62.100 0.109 0.000 0.985 138 T CB 1.379 70.359 68.868 0.188 0.000 1.114 138 T HN 0.687 nan 8.240 nan 0.000 0.548 139 G N 0.038 108.898 108.800 0.100 0.000 2.176 139 G HA2 -0.153 3.807 3.960 0.001 0.000 0.232 139 G HA3 -0.153 3.807 3.960 0.001 0.000 0.232 139 G C 0.149 175.087 174.900 0.064 0.000 0.986 139 G CA 0.118 45.271 45.100 0.088 0.000 0.643 139 G HN 1.006 nan 8.290 nan 0.000 0.522 140 S N 0.121 115.843 115.700 0.037 0.000 2.638 140 S HA 0.629 5.100 4.470 0.001 0.000 0.302 140 S C -0.247 174.351 174.600 -0.004 0.000 1.096 140 S CA -0.763 57.453 58.200 0.025 0.000 0.953 140 S CB 1.137 64.344 63.200 0.012 0.000 1.107 140 S HN 0.303 nan 8.310 nan 0.000 0.503 141 N N 2.239 120.969 118.700 0.050 0.000 2.406 141 N HA 0.373 5.114 4.740 0.001 0.000 0.265 141 N C -0.406 175.042 175.510 -0.103 0.000 1.203 141 N CA 0.046 53.143 53.050 0.079 0.000 0.945 141 N CB 0.620 39.254 38.487 0.245 0.000 1.165 141 N HN 0.647 nan 8.380 nan 0.000 0.485 142 A N 2.025 124.617 122.820 -0.380 0.000 2.320 142 A HA 0.758 5.079 4.320 0.001 0.000 0.334 142 A C 0.071 177.440 177.584 -0.359 0.000 1.147 142 A CA -0.456 51.320 52.037 -0.435 0.000 0.820 142 A CB 0.972 19.507 19.000 -0.775 0.000 1.218 142 A HN 0.431 nan 8.150 nan 0.000 0.482 143 T N 1.505 115.986 114.554 -0.120 0.000 2.861 143 T HA 0.554 4.905 4.350 0.001 0.000 0.287 143 T C -0.673 174.089 174.700 0.103 0.000 1.003 143 T CA -0.027 62.057 62.100 -0.027 0.000 0.977 143 T CB 0.835 69.696 68.868 -0.012 0.000 0.996 143 T HN 0.433 nan 8.240 nan 0.000 0.448 144 I N 2.903 123.552 120.570 0.132 0.000 2.405 144 I HA 0.218 4.389 4.170 0.001 0.000 0.280 144 I C 0.179 176.378 176.117 0.136 0.000 1.027 144 I CA -0.596 60.806 61.300 0.170 0.000 1.161 144 I CB 1.409 39.510 38.000 0.169 0.000 1.300 144 I HN 0.567 nan 8.210 nan 0.000 0.463 145 T N 6.470 121.104 114.554 0.134 0.000 3.185 145 T HA 0.044 4.395 4.350 0.001 0.000 0.287 145 T C 1.022 175.811 174.700 0.148 0.000 1.051 145 T CA -0.209 61.948 62.100 0.094 0.000 1.051 145 T CB -0.224 68.661 68.868 0.030 0.000 1.034 145 T HN 0.383 nan 8.240 nan 0.000 0.685 146 F N 2.939 122.872 119.950 -0.029 0.000 2.154 146 F HA -0.176 4.352 4.527 0.002 0.000 0.301 146 F C 2.515 178.219 175.800 -0.160 0.000 1.087 146 F CA 1.483 59.429 58.000 -0.089 0.000 1.274 146 F CB -0.689 38.224 39.000 -0.145 0.000 1.009 146 F HN 0.445 nan 8.300 nan 0.000 0.485 147 T N -0.268 114.178 114.554 -0.180 0.000 2.803 147 T HA -0.240 4.111 4.350 0.001 0.000 0.269 147 T C 1.837 176.335 174.700 -0.337 0.000 1.052 147 T CA 2.098 64.029 62.100 -0.282 0.000 1.136 147 T CB -0.510 68.319 68.868 -0.066 0.000 0.864 147 T HN 0.488 nan 8.240 nan 0.000 0.467 148 N N -0.693 117.832 118.700 -0.292 0.000 2.166 148 N HA -0.100 4.641 4.740 0.001 0.000 0.186 148 N C 1.831 177.000 175.510 -0.569 0.000 1.019 148 N CA 1.034 53.862 53.050 -0.370 0.000 0.856 148 N CB -0.072 38.198 38.487 -0.362 0.000 0.993 148 N HN 0.512 nan 8.380 nan 0.000 0.426 149 H N 0.026 118.720 119.070 -0.627 0.000 2.363 149 H HA 0.004 4.561 4.556 0.002 0.000 0.301 149 H C 2.282 176.788 175.328 -1.370 0.000 1.074 149 H CA 0.900 56.349 56.048 -0.999 0.000 1.354 149 H CB -0.207 28.914 29.762 -1.068 0.000 1.397 149 H HN 0.053 nan 8.280 nan 0.000 0.516 150 V N 2.122 121.337 119.914 -1.165 0.000 2.332 150 V HA -0.261 3.860 4.120 0.001 0.000 0.248 150 V C 2.065 177.893 176.094 -0.442 0.000 1.055 150 V CA 1.787 63.562 62.300 -0.875 0.000 1.038 150 V CB -0.357 30.978 31.823 -0.813 0.000 0.651 150 V HN 0.448 nan 8.190 nan 0.000 0.450 151 N N 0.308 118.775 118.700 -0.389 0.000 2.216 151 N HA -0.050 4.691 4.740 0.001 0.000 0.183 151 N C 1.873 177.266 175.510 -0.194 0.000 1.017 151 N CA 1.537 54.447 53.050 -0.233 0.000 0.861 151 N CB -0.479 37.889 38.487 -0.199 0.000 0.986 151 N HN 0.486 nan 8.380 nan 0.000 0.428 152 A N 0.608 123.281 122.820 -0.245 0.000 1.898 152 A HA -0.112 4.209 4.320 0.001 0.000 0.216 152 A C 1.824 179.468 177.584 0.100 0.000 1.181 152 A CA 0.936 52.908 52.037 -0.109 0.000 0.620 152 A CB -0.816 18.104 19.000 -0.133 0.000 0.819 152 A HN 0.295 nan 8.150 nan 0.000 0.442 153 W N 0.377 121.617 121.300 -0.101 0.000 2.358 153 W HA -0.043 4.618 4.660 0.001 0.000 0.303 153 W C 2.180 178.601 176.519 -0.163 0.000 1.208 153 W CA 0.995 58.253 57.345 -0.146 0.000 1.274 153 W CB -0.897 28.412 29.460 -0.252 0.000 1.138 153 W HN 0.339 nan 8.180 nan 0.000 0.515 154 K N 0.522 120.959 120.400 0.061 0.000 2.032 154 K HA -0.172 4.149 4.320 0.001 0.000 0.209 154 K C 2.124 178.682 176.600 -0.069 0.000 1.048 154 K CA 2.177 58.454 56.287 -0.016 0.000 0.927 154 K CB -0.608 31.866 32.500 -0.043 0.000 0.712 154 K HN 0.091 nan 8.250 nan 0.000 0.441 155 S N -0.150 115.467 115.700 -0.138 0.000 2.500 155 S HA -0.137 4.334 4.470 0.001 0.000 0.239 155 S C 0.995 175.365 174.600 -0.384 0.000 0.989 155 S CA 0.988 59.031 58.200 -0.262 0.000 0.951 155 S CB -0.353 62.642 63.200 -0.342 0.000 0.759 155 S HN 0.395 nan 8.310 nan 0.000 0.523 156 H N 0.038 119.070 119.070 -0.065 0.000 2.528 156 H HA 0.455 5.011 4.556 0.001 0.000 0.282 156 H C 1.437 176.702 175.328 -0.104 0.000 1.097 156 H CA 0.012 56.007 56.048 -0.089 0.000 1.121 156 H CB 0.451 30.145 29.762 -0.115 0.000 1.590 156 H HN 0.475 nan 8.280 nan 0.000 0.553 157 G N 1.090 109.879 108.800 -0.019 0.000 2.148 157 G HA2 -0.341 3.620 3.960 0.001 0.000 0.254 157 G HA3 -0.341 3.620 3.960 0.001 0.000 0.254 157 G C 0.283 175.140 174.900 -0.071 0.000 0.981 157 G CA 0.111 45.192 45.100 -0.032 0.000 0.670 157 G HN 0.325 nan 8.290 nan 0.000 0.528 158 M N 1.438 120.947 119.600 -0.152 0.000 2.589 158 M HA 0.294 4.775 4.480 0.001 0.000 0.340 158 M C 0.032 176.241 176.300 -0.151 0.000 1.308 158 M CA -0.146 54.893 55.300 -0.434 0.000 1.332 158 M CB 0.191 32.222 32.600 -0.948 0.000 1.219 158 M HN 0.254 nan 8.290 nan 0.000 0.467 159 N N 2.136 120.883 118.700 0.078 0.000 2.456 159 N HA 0.552 5.293 4.740 0.001 0.000 0.288 159 N C -0.917 174.738 175.510 0.241 0.000 1.059 159 N CA -0.559 52.576 53.050 0.141 0.000 0.946 159 N CB 1.551 40.080 38.487 0.070 0.000 1.150 159 N HN 0.452 nan 8.380 nan 0.000 0.479 160 L N 0.715 122.030 121.223 0.153 0.000 2.439 160 L HA 0.461 4.802 4.340 0.001 0.000 0.259 160 L C 1.465 178.252 176.870 -0.138 0.000 1.129 160 L CA -0.714 54.107 54.840 -0.032 0.000 0.803 160 L CB 0.520 42.479 42.059 -0.167 0.000 1.161 160 L HN 0.564 nan 8.230 nan 0.000 0.462 161 G N -0.539 108.090 108.800 -0.284 0.000 2.634 161 G HA2 0.203 4.164 3.960 0.001 0.000 0.255 161 G HA3 0.203 4.164 3.960 0.001 0.000 0.255 161 G C 0.759 175.529 174.900 -0.216 0.000 1.205 161 G CA 0.114 45.074 45.100 -0.234 0.000 0.884 161 G HN 0.748 nan 8.290 nan 0.000 0.549 162 S N -1.504 114.140 115.700 -0.093 0.000 2.524 162 S HA 0.026 4.497 4.470 0.001 0.000 0.216 162 S C 0.754 175.398 174.600 0.075 0.000 0.987 162 S CA -0.021 58.196 58.200 0.028 0.000 0.909 162 S CB -0.066 63.155 63.200 0.036 0.000 0.781 162 S HN 0.608 nan 8.310 nan 0.000 0.521 163 N N 0.293 118.969 118.700 -0.040 0.000 2.501 163 N HA 0.282 5.023 4.740 0.001 0.000 0.245 163 N C -1.769 173.711 175.510 -0.050 0.000 0.974 163 N CA -0.744 52.312 53.050 0.010 0.000 0.941 163 N CB 0.654 39.120 38.487 -0.035 0.000 1.122 163 N HN 0.251 nan 8.380 nan 0.000 0.507 164 W N 3.358 124.634 121.300 -0.039 0.000 2.316 164 W HA 0.508 5.169 4.660 0.001 0.000 0.311 164 W C 0.496 176.973 176.519 -0.070 0.000 1.217 164 W CA -0.281 57.042 57.345 -0.038 0.000 1.199 164 W CB 1.056 30.503 29.460 -0.021 0.000 1.202 164 W HN 0.440 nan 8.180 nan 0.000 0.528 165 A N 3.555 126.397 122.820 0.037 0.000 2.951 165 A HA 0.650 4.970 4.320 0.001 0.000 0.239 165 A C -0.817 176.714 177.584 -0.089 0.000 1.623 165 A CA -0.549 51.425 52.037 -0.106 0.000 0.868 165 A CB -0.416 18.384 19.000 -0.332 0.000 1.712 165 A HN 0.613 nan 8.150 nan 0.000 0.558 166 Y N -1.158 119.021 120.300 -0.201 0.000 2.385 166 Y HA 0.488 5.039 4.550 0.001 0.000 0.346 166 Y C 0.136 175.981 175.900 -0.091 0.000 1.270 166 Y CA -0.165 57.745 58.100 -0.317 0.000 1.472 166 Y CB 0.340 38.257 38.460 -0.906 0.000 1.354 166 Y HN 0.665 nan 8.280 nan 0.000 0.611 167 Q N 2.505 122.463 119.800 0.264 0.000 2.269 167 Q HA 0.621 4.962 4.340 0.001 0.000 0.263 167 Q C -2.031 174.195 176.000 0.377 0.000 0.983 167 Q CA -0.832 55.130 55.803 0.266 0.000 0.777 167 Q CB 1.901 30.810 28.738 0.285 0.000 1.273 167 Q HN 0.938 nan 8.270 nan 0.000 0.440 168 V N 0.786 120.877 119.914 0.296 0.000 3.114 168 V HA 0.689 4.810 4.120 0.001 0.000 0.308 168 V C -1.010 175.184 176.094 0.168 0.000 1.168 168 V CA -1.218 61.224 62.300 0.238 0.000 1.015 168 V CB 2.078 34.011 31.823 0.184 0.000 1.050 168 V HN 0.871 nan 8.190 nan 0.000 0.433 169 M N 3.461 123.141 119.600 0.133 0.000 2.094 169 M HA 0.818 5.299 4.480 0.001 0.000 0.348 169 M C -0.115 176.250 176.300 0.108 0.000 1.267 169 M CA -0.003 55.340 55.300 0.072 0.000 1.125 169 M CB -0.398 32.230 32.600 0.046 0.000 1.527 169 M HN 1.312 nan 8.290 nan 0.000 0.447 170 A N 2.996 125.854 122.820 0.063 0.000 2.387 170 A HA 0.923 5.244 4.320 0.001 0.000 0.298 170 A C -0.699 176.947 177.584 0.104 0.000 1.165 170 A CA -0.703 51.368 52.037 0.056 0.000 0.814 170 A CB 1.187 20.121 19.000 -0.111 0.000 1.357 170 A HN 0.590 nan 8.150 nan 0.000 0.443 171 T N 1.287 115.919 114.554 0.130 0.000 2.791 171 T HA 0.491 4.842 4.350 0.001 0.000 0.288 171 T C -0.637 173.987 174.700 -0.127 0.000 0.999 171 T CA -0.178 62.015 62.100 0.155 0.000 0.952 171 T CB 0.750 69.839 68.868 0.367 0.000 0.938 171 T HN 0.651 nan 8.240 nan 0.000 0.444 172 E N 2.346 122.426 120.200 -0.200 0.000 2.183 172 E HA 0.680 5.031 4.350 0.001 0.000 0.271 172 E C -0.396 175.706 176.600 -0.829 0.000 0.919 172 E CA -0.807 55.258 56.400 -0.558 0.000 0.781 172 E CB 1.237 30.832 29.700 -0.174 0.000 1.140 172 E HN 0.723 nan 8.360 nan 0.000 0.402 173 G N 2.268 110.159 108.800 -1.516 0.000 2.574 173 G HA2 0.467 4.427 3.960 0.001 0.000 0.299 173 G HA3 0.467 4.427 3.960 0.001 0.000 0.299 173 G C -2.127 172.558 174.900 -0.360 0.000 1.298 173 G CA -0.533 44.007 45.100 -0.933 0.000 0.952 173 G HN 0.434 nan 8.290 nan 0.000 0.477 174 Y N 0.689 120.888 120.300 -0.167 0.000 2.307 174 Y HA 0.302 4.853 4.550 0.001 0.000 0.323 174 Y C 0.384 176.320 175.900 0.060 0.000 1.100 174 Y CA -0.765 57.311 58.100 -0.040 0.000 1.140 174 Y CB 1.105 39.523 38.460 -0.070 0.000 1.159 174 Y HN 0.776 nan 8.280 nan 0.000 0.436 175 Q N 3.232 122.787 119.800 -0.407 0.000 2.431 175 Q HA -0.200 4.141 4.340 0.001 0.000 0.344 175 Q C -0.442 175.523 176.000 -0.059 0.000 1.384 175 Q CA 1.416 57.031 55.803 -0.314 0.000 0.984 175 Q CB -1.465 26.915 28.738 -0.597 0.000 1.204 175 Q HN 0.727 nan 8.270 nan 0.000 0.392 176 S N -2.256 113.531 115.700 0.145 0.000 2.790 176 S HA 0.820 5.291 4.470 0.001 0.000 0.292 176 S C -0.635 174.165 174.600 0.332 0.000 1.197 176 S CA -0.632 57.710 58.200 0.236 0.000 0.851 176 S CB 2.641 66.042 63.200 0.336 0.000 1.217 176 S HN 0.125 nan 8.310 nan 0.000 0.526 177 S N -1.241 114.518 115.700 0.098 0.000 2.595 177 S HA 1.019 5.490 4.470 0.001 0.000 0.281 177 S C -0.097 173.933 174.600 -0.950 0.000 1.117 177 S CA -0.170 57.801 58.200 -0.381 0.000 0.873 177 S CB 1.459 64.510 63.200 -0.248 0.000 1.108 177 S HN 1.711 nan 8.310 nan 0.000 0.477 178 G N 0.402 108.199 108.800 -1.672 0.000 2.327 178 G HA2 0.495 4.456 3.960 0.001 0.000 0.291 178 G HA3 0.495 4.456 3.960 0.001 0.000 0.291 178 G C -1.707 172.235 174.900 -1.596 0.000 1.290 178 G CA -0.475 43.627 45.100 -1.664 0.000 0.857 178 G HN 0.722 nan 8.290 nan 0.000 0.520 179 S N -1.056 114.095 115.700 -0.914 0.000 2.546 179 S HA 0.901 5.372 4.470 0.001 0.000 0.274 179 S C -0.489 174.198 174.600 0.145 0.000 1.121 179 S CA 0.157 58.211 58.200 -0.242 0.000 0.887 179 S CB 1.679 64.788 63.200 -0.151 0.000 1.094 179 S HN 1.954 nan 8.310 nan 0.000 0.474 180 S N 2.405 118.345 115.700 0.400 0.000 2.537 180 S HA 0.682 5.153 4.470 0.001 0.000 0.270 180 S C -1.848 172.924 174.600 0.288 0.000 1.142 180 S CA -0.815 57.669 58.200 0.472 0.000 0.870 180 S CB 1.848 65.519 63.200 0.785 0.000 1.112 180 S HN 0.561 nan 8.310 nan 0.000 0.466 181 N N 1.612 120.426 118.700 0.191 0.000 2.533 181 N HA 0.511 5.252 4.740 0.001 0.000 0.289 181 N C -1.818 173.674 175.510 -0.030 0.000 1.103 181 N CA -0.201 52.873 53.050 0.040 0.000 0.877 181 N CB 1.948 40.480 38.487 0.074 0.000 1.419 181 N HN 0.620 nan 8.380 nan 0.000 0.517 182 V N 1.799 121.528 119.914 -0.309 0.000 2.735 182 V HA 0.578 4.699 4.120 0.001 0.000 0.310 182 V C -0.036 175.988 176.094 -0.117 0.000 1.061 182 V CA -0.600 61.578 62.300 -0.202 0.000 0.913 182 V CB 2.061 33.713 31.823 -0.285 0.000 1.005 182 V HN 0.561 nan 8.190 nan 0.000 0.428 183 T N 3.231 117.886 114.554 0.168 0.000 2.786 183 T HA 0.663 5.014 4.350 0.001 0.000 0.283 183 T C -0.504 174.499 174.700 0.504 0.000 0.992 183 T CA -0.387 61.898 62.100 0.307 0.000 0.954 183 T CB 1.528 70.579 68.868 0.305 0.000 0.934 183 T HN 0.410 nan 8.240 nan 0.000 0.440 184 V N 4.246 124.440 119.914 0.468 0.000 2.628 184 V HA 0.868 4.989 4.120 0.001 0.000 0.306 184 V C -0.675 175.751 176.094 0.553 0.000 1.045 184 V CA -0.904 61.652 62.300 0.426 0.000 0.905 184 V CB 1.433 33.408 31.823 0.253 0.000 0.997 184 V HN 1.059 nan 8.190 nan 0.000 0.436 185 W N 0.000 121.469 121.300 0.282 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.531 57.345 0.310 0.000 1.226 185 W CB 0.000 29.580 29.460 0.200 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535