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 2z79_1_B DATA FIRST_RESID 2 DATA SEQUENCE STDYWQNWTD GGGIVNAVNG SGGNYSVNWS NTGNFVVGKG WTTGSPFRTI DATA SEQUENCE NYNAGVWAPN GNGYLTLYGW TRSPLIEYYV VDSWGTYRPT GTYKGTVKSD DATA SEQUENCE GGTYDIYTTT RYNAPSIDGD RTTFTQYWSV RQSKRPTGSN ATITFSNHVN DATA SEQUENCE AWKSHGMNLG SNWAYQVMAT AGYQSSGSSN VTVW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.733 174.600 0.222 0.000 1.055 2 S CA 0.000 58.352 58.200 0.252 0.000 1.107 2 S CB 0.000 63.347 63.200 0.245 0.000 0.593 3 T N 0.163 114.683 114.554 -0.056 0.000 2.932 3 T HA 0.414 4.768 4.350 0.006 0.000 0.312 3 T C 0.331 174.917 174.700 -0.190 0.000 1.071 3 T CA 0.368 62.149 62.100 -0.532 0.000 1.128 3 T CB 0.652 69.196 68.868 -0.540 0.000 0.984 3 T HN 0.427 nan 8.240 nan 0.000 0.549 4 D N -0.560 119.751 120.400 -0.148 0.000 2.563 4 D HA 0.086 4.730 4.640 0.006 0.000 0.256 4 D C -0.693 175.693 176.300 0.142 0.000 1.400 4 D CA -0.415 53.612 54.000 0.045 0.000 0.800 4 D CB -0.515 40.362 40.800 0.128 0.000 1.145 4 D HN 0.610 nan 8.370 nan 0.000 0.501 5 Y N 0.685 120.953 120.300 -0.053 0.000 2.457 5 Y HA 0.465 5.019 4.550 0.006 0.000 0.343 5 Y C -1.859 174.064 175.900 0.037 0.000 0.994 5 Y CA -1.360 56.740 58.100 -0.000 0.000 1.031 5 Y CB 1.890 40.353 38.460 0.005 0.000 1.246 5 Y HN 0.107 nan 8.280 nan 0.000 0.449 6 W N 8.735 129.566 121.300 -0.782 0.000 2.411 6 W HA 0.441 5.104 4.660 0.006 0.000 0.317 6 W C -1.564 174.447 176.519 -0.847 0.000 1.030 6 W CA -0.838 56.139 57.345 -0.614 0.000 1.239 6 W CB 1.716 30.935 29.460 -0.401 0.000 1.304 6 W HN 0.660 nan 8.180 nan 0.000 0.437 7 Q N 5.162 124.358 119.800 -1.007 0.000 2.278 7 Q HA 0.228 4.572 4.340 0.006 0.000 0.257 7 Q C -1.423 173.865 176.000 -1.186 0.000 0.928 7 Q CA 0.141 55.403 55.803 -0.901 0.000 0.932 7 Q CB 1.050 29.481 28.738 -0.513 0.000 1.221 7 Q HN 0.464 nan 8.270 nan 0.000 0.434 8 N N 4.592 122.792 118.700 -0.834 0.000 2.732 8 N HA 0.200 4.944 4.740 0.006 0.000 0.247 8 N C -2.519 172.868 175.510 -0.205 0.000 1.305 8 N CA -0.374 52.293 53.050 -0.638 0.000 0.762 8 N CB 0.234 38.267 38.487 -0.757 0.000 1.361 8 N HN 0.648 nan 8.380 nan 0.000 0.545 9 W N 2.998 124.152 121.300 -0.243 0.000 2.656 9 W HA 0.676 5.339 4.660 0.005 0.000 0.327 9 W C -0.854 175.642 176.519 -0.040 0.000 1.041 9 W CA -0.407 56.870 57.345 -0.113 0.000 1.229 9 W CB 1.709 31.131 29.460 -0.063 0.000 1.397 9 W HN 0.214 nan 8.180 nan 0.000 0.479 10 T N 3.571 117.489 114.554 -1.060 0.000 2.900 10 T HA 0.169 4.523 4.350 0.006 0.000 0.303 10 T C 0.228 174.061 174.700 -1.445 0.000 1.142 10 T CA -0.338 61.103 62.100 -1.098 0.000 1.007 10 T CB 1.176 69.757 68.868 -0.479 0.000 1.156 10 T HN 0.526 nan 8.240 nan 0.000 0.490 11 D N 1.283 121.016 120.400 -1.112 0.000 2.349 11 D HA 0.247 4.890 4.640 0.006 0.000 0.224 11 D C 1.540 177.681 176.300 -0.265 0.000 1.029 11 D CA 0.880 54.564 54.000 -0.527 0.000 0.879 11 D CB -0.341 40.358 40.800 -0.169 0.000 0.906 11 D HN 1.084 nan 8.370 nan 0.000 0.528 12 G N -0.920 107.711 108.800 -0.281 0.000 2.213 12 G HA2 -0.171 3.793 3.960 0.006 0.000 0.236 12 G HA3 -0.171 3.793 3.960 0.006 0.000 0.236 12 G C 0.664 175.504 174.900 -0.101 0.000 0.991 12 G CA -0.095 44.908 45.100 -0.161 0.000 0.629 12 G HN 0.794 nan 8.290 nan 0.000 0.517 13 G N 0.301 109.051 108.800 -0.083 0.000 2.378 13 G HA2 0.628 4.591 3.960 0.006 0.000 0.255 13 G HA3 0.628 4.591 3.960 0.006 0.000 0.255 13 G C 1.320 176.207 174.900 -0.022 0.000 1.270 13 G CA 1.483 46.566 45.100 -0.028 0.000 0.876 13 G HN 1.862 nan 8.290 nan 0.000 0.521 14 G N 1.221 110.016 108.800 -0.007 0.000 2.574 14 G HA2 -0.245 3.719 3.960 0.006 0.000 0.282 14 G HA3 -0.245 3.719 3.960 0.006 0.000 0.282 14 G C 0.003 174.885 174.900 -0.029 0.000 1.257 14 G CA 0.351 45.451 45.100 -0.000 0.000 0.956 14 G HN 1.072 nan 8.290 nan 0.000 0.560 15 I N 0.072 120.628 120.570 -0.022 0.000 2.406 15 I HA 0.506 4.680 4.170 0.006 0.000 0.290 15 I C -0.217 175.850 176.117 -0.084 0.000 0.999 15 I CA -0.818 60.454 61.300 -0.047 0.000 1.124 15 I CB 2.082 40.066 38.000 -0.026 0.000 1.289 15 I HN 0.330 nan 8.210 nan 0.000 0.441 16 V N 5.574 125.394 119.914 -0.156 0.000 2.340 16 V HA 0.293 4.417 4.120 0.006 0.000 0.277 16 V C -0.421 175.588 176.094 -0.141 0.000 1.017 16 V CA -0.740 61.395 62.300 -0.275 0.000 0.820 16 V CB 1.077 32.572 31.823 -0.546 0.000 1.028 16 V HN 0.610 nan 8.190 nan 0.000 0.436 17 N N 4.244 122.916 118.700 -0.046 0.000 2.602 17 N HA 0.515 5.259 4.740 0.006 0.000 0.238 17 N C 0.067 175.626 175.510 0.082 0.000 1.084 17 N CA 0.076 53.135 53.050 0.016 0.000 0.952 17 N CB 1.817 40.321 38.487 0.027 0.000 1.244 17 N HN 0.782 nan 8.380 nan 0.000 0.512 18 A N 1.803 124.690 122.820 0.112 0.000 2.292 18 A HA 0.596 4.920 4.320 0.006 0.000 0.319 18 A C -0.151 177.617 177.584 0.307 0.000 1.206 18 A CA -0.550 51.648 52.037 0.269 0.000 0.835 18 A CB 0.839 20.002 19.000 0.272 0.000 1.164 18 A HN 0.297 nan 8.150 nan 0.000 0.505 19 V N 3.601 123.689 119.914 0.289 0.000 2.444 19 V HA 0.233 4.356 4.120 0.006 0.000 0.294 19 V C -0.107 175.891 176.094 -0.161 0.000 1.022 19 V CA -0.923 61.415 62.300 0.064 0.000 0.850 19 V CB 1.580 33.433 31.823 0.050 0.000 0.992 19 V HN 0.906 nan 8.190 nan 0.000 0.426 20 N N 4.145 122.458 118.700 -0.645 0.000 2.415 20 N HA 0.265 5.009 4.740 0.006 0.000 0.250 20 N C 0.326 175.571 175.510 -0.442 0.000 1.127 20 N CA 0.303 52.726 53.050 -1.044 0.000 0.945 20 N CB 1.359 38.873 38.487 -1.621 0.000 1.196 20 N HN 0.809 nan 8.380 nan 0.000 0.499 21 G N 1.542 110.204 108.800 -0.230 0.000 2.510 21 G HA2 0.247 4.211 3.960 0.006 0.000 0.280 21 G HA3 0.247 4.211 3.960 0.006 0.000 0.280 21 G C -0.472 174.368 174.900 -0.100 0.000 1.386 21 G CA -0.488 44.545 45.100 -0.112 0.000 1.047 21 G HN 0.521 nan 8.290 nan 0.000 0.527 22 S N -0.572 115.093 115.700 -0.057 0.000 2.572 22 S HA 0.462 4.936 4.470 0.006 0.000 0.279 22 S C 1.229 175.816 174.600 -0.022 0.000 1.341 22 S CA 0.424 58.597 58.200 -0.045 0.000 1.043 22 S CB 0.658 63.837 63.200 -0.034 0.000 0.887 22 S HN 1.778 nan 8.310 nan 0.000 0.516 23 G N 2.605 111.393 108.800 -0.021 0.000 2.622 23 G HA2 -0.267 3.697 3.960 0.006 0.000 0.307 23 G HA3 -0.267 3.697 3.960 0.006 0.000 0.307 23 G C 0.763 175.679 174.900 0.027 0.000 1.226 23 G CA 0.085 45.188 45.100 0.003 0.000 0.997 23 G HN 1.355 nan 8.290 nan 0.000 0.551 24 G N 0.787 109.635 108.800 0.079 0.000 3.371 24 G HA2 0.338 4.302 3.960 0.006 0.000 0.248 24 G HA3 0.338 4.302 3.960 0.006 0.000 0.248 24 G C 0.494 175.515 174.900 0.202 0.000 1.161 24 G CA 0.819 46.003 45.100 0.140 0.000 0.796 24 G HN 0.771 nan 8.290 nan 0.000 0.539 25 N N 0.197 118.980 118.700 0.138 0.000 2.498 25 N HA 0.434 5.178 4.740 0.006 0.000 0.287 25 N C -1.049 174.575 175.510 0.190 0.000 1.097 25 N CA -0.375 52.753 53.050 0.130 0.000 0.973 25 N CB 1.217 39.739 38.487 0.059 0.000 1.153 25 N HN 0.236 nan 8.380 nan 0.000 0.472 26 Y N -0.541 119.825 120.300 0.110 0.000 2.638 26 Y HA 0.564 5.118 4.550 0.006 0.000 0.335 26 Y C -1.296 174.708 175.900 0.174 0.000 1.155 26 Y CA -1.084 57.090 58.100 0.123 0.000 1.046 26 Y CB 0.756 39.393 38.460 0.295 0.000 1.303 26 Y HN 0.432 nan 8.280 nan 0.000 0.460 27 S N 0.628 116.520 115.700 0.320 0.000 2.595 27 S HA 0.899 5.373 4.470 0.006 0.000 0.281 27 S C -1.867 172.977 174.600 0.406 0.000 1.117 27 S CA -0.726 57.616 58.200 0.238 0.000 0.873 27 S CB 1.742 65.028 63.200 0.142 0.000 1.108 27 S HN 1.001 nan 8.310 nan 0.000 0.477 28 V N 1.882 122.031 119.914 0.392 0.000 2.686 28 V HA 0.575 4.699 4.120 0.006 0.000 0.306 28 V C -0.990 175.356 176.094 0.421 0.000 1.065 28 V CA -0.771 61.778 62.300 0.415 0.000 0.894 28 V CB 1.830 33.941 31.823 0.479 0.000 1.004 28 V HN 0.975 nan 8.190 nan 0.000 0.424 29 N N 3.733 122.604 118.700 0.285 0.000 2.399 29 N HA 0.544 5.288 4.740 0.006 0.000 0.284 29 N C -1.428 174.190 175.510 0.180 0.000 1.025 29 N CA -0.366 52.783 53.050 0.165 0.000 0.885 29 N CB 2.684 41.200 38.487 0.049 0.000 1.339 29 N HN 0.865 nan 8.380 nan 0.000 0.487 30 W N 1.460 122.705 121.300 -0.091 0.000 2.950 30 W HA 0.696 5.359 4.660 0.005 0.000 0.340 30 W C -0.965 175.509 176.519 -0.076 0.000 1.139 30 W CA -1.036 56.209 57.345 -0.167 0.000 1.188 30 W CB 0.827 30.078 29.460 -0.349 0.000 1.426 30 W HN 0.363 nan 8.180 nan 0.000 0.531 31 S N 1.996 117.745 115.700 0.082 0.000 2.572 31 S HA 0.340 4.813 4.470 0.006 0.000 0.274 31 S C -0.535 174.115 174.600 0.082 0.000 1.150 31 S CA -0.977 57.231 58.200 0.012 0.000 0.944 31 S CB 1.158 64.333 63.200 -0.042 0.000 1.071 31 S HN 0.839 nan 8.310 nan 0.000 0.479 32 N N 1.084 119.841 118.700 0.095 0.000 2.725 32 N HA -0.155 4.589 4.740 0.006 0.000 0.251 32 N C 0.300 175.878 175.510 0.113 0.000 1.031 32 N CA 1.568 54.673 53.050 0.091 0.000 0.720 32 N CB -1.820 36.694 38.487 0.044 0.000 0.930 32 N HN 1.107 nan 8.380 nan 0.000 0.543 33 T N -3.857 110.813 114.554 0.193 0.000 2.788 33 T HA 0.592 4.946 4.350 0.006 0.000 0.280 33 T C 1.388 176.170 174.700 0.137 0.000 0.984 33 T CA -0.081 62.123 62.100 0.174 0.000 0.972 33 T CB 1.909 70.961 68.868 0.306 0.000 1.039 33 T HN 0.196 nan 8.240 nan 0.000 0.530 34 G N 0.761 109.619 108.800 0.097 0.000 3.229 34 G HA2 0.331 4.295 3.960 0.006 0.000 0.165 34 G HA3 0.331 4.295 3.960 0.006 0.000 0.165 34 G C -0.169 174.801 174.900 0.116 0.000 1.753 34 G CA -0.642 44.514 45.100 0.094 0.000 1.054 34 G HN 0.753 nan 8.290 nan 0.000 0.544 35 N N -0.012 118.745 118.700 0.095 0.000 2.405 35 N HA 0.615 5.359 4.740 0.006 0.000 0.299 35 N C -1.059 174.454 175.510 0.005 0.000 1.075 35 N CA -0.303 52.786 53.050 0.065 0.000 0.884 35 N CB 1.787 40.474 38.487 0.334 0.000 1.194 35 N HN 0.463 nan 8.380 nan 0.000 0.491 36 F N -1.483 118.331 119.950 -0.227 0.000 2.668 36 F HA 0.724 5.254 4.527 0.006 0.000 0.309 36 F C -1.462 174.230 175.800 -0.179 0.000 1.117 36 F CA -1.114 56.763 58.000 -0.206 0.000 0.951 36 F CB 1.126 39.914 39.000 -0.354 0.000 1.323 36 F HN 0.146 nan 8.300 nan 0.000 0.451 37 V N 3.090 123.058 119.914 0.090 0.000 2.668 37 V HA 0.810 4.934 4.120 0.006 0.000 0.304 37 V C -1.911 174.126 176.094 -0.096 0.000 1.071 37 V CA -0.523 61.669 62.300 -0.180 0.000 0.894 37 V CB 1.933 33.500 31.823 -0.427 0.000 1.008 37 V HN 0.907 nan 8.190 nan 0.000 0.425 38 V N 5.815 125.636 119.914 -0.155 0.000 2.709 38 V HA 1.058 5.182 4.120 0.006 0.000 0.308 38 V C 0.433 176.234 176.094 -0.488 0.000 1.062 38 V CA 0.366 62.448 62.300 -0.364 0.000 0.901 38 V CB 1.568 33.265 31.823 -0.211 0.000 1.003 38 V HN 1.278 nan 8.190 nan 0.000 0.425 39 G N 3.229 111.557 108.800 -0.787 0.000 2.451 39 G HA2 0.536 4.499 3.960 0.006 0.000 0.292 39 G HA3 0.536 4.499 3.960 0.006 0.000 0.292 39 G C -1.970 172.597 174.900 -0.555 0.000 1.427 39 G CA -0.773 43.838 45.100 -0.815 0.000 0.792 39 G HN 0.507 nan 8.290 nan 0.000 0.498 40 K N -0.600 119.642 120.400 -0.263 0.000 2.259 40 K HA 0.791 5.115 4.320 0.006 0.000 0.249 40 K C 0.166 176.726 176.600 -0.065 0.000 0.942 40 K CA -0.122 56.159 56.287 -0.009 0.000 0.816 40 K CB 2.314 34.909 32.500 0.158 0.000 1.155 40 K HN 1.101 nan 8.250 nan 0.000 0.428 41 G N 1.158 109.849 108.800 -0.183 0.000 2.586 41 G HA2 0.181 4.145 3.960 0.006 0.000 0.105 41 G HA3 0.181 4.145 3.960 0.006 0.000 0.105 41 G C -1.798 172.797 174.900 -0.508 0.000 1.129 41 G CA -0.670 44.135 45.100 -0.493 0.000 1.127 41 G HN 0.467 nan 8.290 nan 0.000 0.532 42 W N 0.674 122.086 121.300 0.188 0.000 2.819 42 W HA 0.481 5.145 4.660 0.006 0.000 0.337 42 W C 0.715 177.285 176.519 0.085 0.000 1.077 42 W CA -0.245 57.191 57.345 0.151 0.000 1.226 42 W CB 1.845 31.362 29.460 0.095 0.000 1.419 42 W HN 0.496 nan 8.180 nan 0.000 0.502 43 T N 1.231 115.947 114.554 0.270 0.000 2.788 43 T HA -0.081 4.273 4.350 0.006 0.000 0.268 43 T C 0.709 175.453 174.700 0.072 0.000 1.044 43 T CA 1.456 63.589 62.100 0.056 0.000 1.139 43 T CB 0.010 68.978 68.868 0.167 0.000 0.867 43 T HN 0.197 nan 8.240 nan 0.000 0.454 44 T N 1.927 116.584 114.554 0.171 0.000 2.809 44 T HA 0.556 4.909 4.350 0.006 0.000 0.296 44 T C 0.442 175.232 174.700 0.151 0.000 1.015 44 T CA -0.753 61.438 62.100 0.153 0.000 0.954 44 T CB 1.430 70.367 68.868 0.115 0.000 0.950 44 T HN 0.268 nan 8.240 nan 0.000 0.450 45 G N 1.677 110.612 108.800 0.225 0.000 2.636 45 G HA2 0.460 4.423 3.960 0.006 0.000 0.246 45 G HA3 0.460 4.423 3.960 0.006 0.000 0.246 45 G C -0.334 174.386 174.900 -0.300 0.000 1.216 45 G CA -0.365 44.834 45.100 0.166 0.000 0.854 45 G HN 0.683 nan 8.290 nan 0.000 0.572 46 S N 0.324 115.687 115.700 -0.561 0.000 2.541 46 S HA 0.627 5.100 4.470 0.006 0.000 0.280 46 S C -1.888 172.176 174.600 -0.894 0.000 1.112 46 S CA -1.370 56.266 58.200 -0.939 0.000 0.925 46 S CB 2.540 65.439 63.200 -0.503 0.000 1.067 46 S HN 0.324 nan 8.310 nan 0.000 0.479 47 P HA 0.145 nan 4.420 nan 0.000 0.242 47 P C 0.249 177.090 177.300 -0.764 0.000 1.197 47 P CA 0.492 63.065 63.100 -0.880 0.000 0.765 47 P CB -0.179 30.933 31.700 -0.980 0.000 0.936 48 F N -0.646 119.149 119.950 -0.259 0.000 2.678 48 F HA 0.324 4.855 4.527 0.006 0.000 0.305 48 F C 1.393 177.094 175.800 -0.165 0.000 1.090 48 F CA -0.980 56.902 58.000 -0.197 0.000 1.272 48 F CB -0.365 38.519 39.000 -0.193 0.000 1.060 48 F HN -0.239 nan 8.300 nan 0.000 0.576 49 R N 0.844 121.302 120.500 -0.069 0.000 2.491 49 R HA 0.280 4.624 4.340 0.006 0.000 0.283 49 R C -0.465 175.787 176.300 -0.079 0.000 1.072 49 R CA 0.199 56.202 56.100 -0.163 0.000 1.048 49 R CB 0.495 30.563 30.300 -0.386 0.000 0.983 49 R HN -0.056 nan 8.270 nan 0.000 0.450 50 T N 6.130 120.627 114.554 -0.094 0.000 2.733 50 T HA 0.328 4.682 4.350 0.006 0.000 0.294 50 T C -0.228 174.422 174.700 -0.084 0.000 0.956 50 T CA -0.366 61.707 62.100 -0.045 0.000 0.987 50 T CB 0.394 69.250 68.868 -0.020 0.000 0.920 50 T HN 0.379 nan 8.240 nan 0.000 0.470 51 I N 4.763 125.312 120.570 -0.036 0.000 2.331 51 I HA 0.270 4.444 4.170 0.006 0.000 0.292 51 I C 0.542 176.635 176.117 -0.040 0.000 0.998 51 I CA -0.319 60.996 61.300 0.024 0.000 1.267 51 I CB 0.785 38.854 38.000 0.115 0.000 1.386 51 I HN 0.486 nan 8.210 nan 0.000 0.476 52 N N 6.559 125.101 118.700 -0.263 0.000 2.405 52 N HA 0.544 5.287 4.740 0.006 0.000 0.299 52 N C -1.193 173.842 175.510 -0.792 0.000 1.075 52 N CA -0.508 52.100 53.050 -0.737 0.000 0.884 52 N CB 2.367 39.924 38.487 -1.549 0.000 1.194 52 N HN 0.569 nan 8.380 nan 0.000 0.491 53 Y N -1.097 118.778 120.300 -0.708 0.000 2.638 53 Y HA 0.484 5.037 4.550 0.006 0.000 0.335 53 Y C -1.666 174.198 175.900 -0.060 0.000 1.155 53 Y CA -1.230 56.664 58.100 -0.344 0.000 1.046 53 Y CB 1.374 39.790 38.460 -0.074 0.000 1.303 53 Y HN 0.479 nan 8.280 nan 0.000 0.460 54 N N 1.288 120.163 118.700 0.292 0.000 2.519 54 N HA 0.661 5.405 4.740 0.006 0.000 0.286 54 N C -1.675 174.021 175.510 0.310 0.000 1.079 54 N CA -0.542 52.649 53.050 0.236 0.000 0.878 54 N CB 1.619 40.306 38.487 0.332 0.000 1.375 54 N HN 1.046 nan 8.380 nan 0.000 0.514 55 A N 2.624 125.638 122.820 0.323 0.000 2.527 55 A HA 0.393 4.717 4.320 0.006 0.000 0.313 55 A C 1.345 179.058 177.584 0.214 0.000 1.410 55 A CA -0.228 51.976 52.037 0.279 0.000 1.060 55 A CB -0.126 19.065 19.000 0.319 0.000 1.137 55 A HN 0.890 nan 8.150 nan 0.000 0.542 56 G N 1.474 110.373 108.800 0.165 0.000 2.432 56 G HA2 0.170 4.134 3.960 0.006 0.000 0.219 56 G HA3 0.170 4.134 3.960 0.006 0.000 0.219 56 G C 0.445 175.428 174.900 0.138 0.000 1.135 56 G CA 1.286 46.464 45.100 0.130 0.000 0.767 56 G HN 0.714 nan 8.290 nan 0.000 0.550 57 V N -0.485 119.533 119.914 0.173 0.000 2.686 57 V HA 0.511 4.635 4.120 0.006 0.000 0.306 57 V C -1.424 174.879 176.094 0.348 0.000 1.065 57 V CA -1.038 61.378 62.300 0.194 0.000 0.894 57 V CB 2.296 34.198 31.823 0.130 0.000 1.004 57 V HN 0.351 nan 8.190 nan 0.000 0.424 58 W N 5.613 126.980 121.300 0.111 0.000 2.591 58 W HA 0.724 5.388 4.660 0.007 0.000 0.311 58 W C -0.932 175.661 176.519 0.122 0.000 1.003 58 W CA -0.722 56.714 57.345 0.151 0.000 1.332 58 W CB 1.769 31.324 29.460 0.158 0.000 1.272 58 W HN 0.678 nan 8.180 nan 0.000 0.412 59 A N 8.062 130.629 122.820 -0.421 0.000 3.266 59 A HA 0.381 4.705 4.320 0.006 0.000 0.310 59 A C -2.716 174.525 177.584 -0.571 0.000 1.066 59 A CA -1.076 50.688 52.037 -0.456 0.000 0.839 59 A CB 0.460 19.321 19.000 -0.231 0.000 1.192 59 A HN 0.289 nan 8.150 nan 0.000 0.496 60 P HA 0.150 nan 4.420 nan 0.000 0.275 60 P C -0.783 176.381 177.300 -0.226 0.000 1.228 60 P CA -0.119 62.753 63.100 -0.380 0.000 0.786 60 P CB 0.986 32.507 31.700 -0.299 0.000 0.927 61 N N 1.358 119.971 118.700 -0.146 0.000 2.776 61 N HA 0.445 5.188 4.740 0.006 0.000 0.245 61 N C 0.230 175.765 175.510 0.042 0.000 1.121 61 N CA 0.241 53.240 53.050 -0.084 0.000 0.852 61 N CB 0.107 38.498 38.487 -0.159 0.000 1.142 61 N HN 0.798 nan 8.380 nan 0.000 0.514 62 G N 2.306 111.165 108.800 0.098 0.000 2.418 62 G HA2 -0.202 3.761 3.960 0.006 0.000 0.206 62 G HA3 -0.202 3.761 3.960 0.006 0.000 0.206 62 G C -0.929 174.125 174.900 0.257 0.000 1.202 62 G CA -0.825 44.375 45.100 0.167 0.000 1.061 62 G HN 0.646 nan 8.290 nan 0.000 0.563 63 N N 1.137 120.010 118.700 0.288 0.000 2.406 63 N HA 0.521 5.265 4.740 0.006 0.000 0.251 63 N C 0.160 175.888 175.510 0.363 0.000 1.069 63 N CA 0.378 53.641 53.050 0.355 0.000 0.947 63 N CB 0.340 39.000 38.487 0.289 0.000 1.111 63 N HN 1.129 nan 8.380 nan 0.000 0.497 64 G N 2.279 111.338 108.800 0.432 0.000 2.718 64 G HA2 0.436 4.400 3.960 0.006 0.000 0.295 64 G HA3 0.436 4.400 3.960 0.006 0.000 0.295 64 G C -2.073 173.266 174.900 0.732 0.000 1.421 64 G CA -0.365 44.961 45.100 0.376 0.000 0.902 64 G HN 0.386 nan 8.290 nan 0.000 0.501 65 Y N -0.279 120.377 120.300 0.593 0.000 2.446 65 Y HA 0.657 5.209 4.550 0.005 0.000 0.345 65 Y C -0.266 175.658 175.900 0.040 0.000 0.984 65 Y CA -1.880 56.494 58.100 0.457 0.000 1.058 65 Y CB 2.227 40.934 38.460 0.411 0.000 1.220 65 Y HN 0.462 nan 8.280 nan 0.000 0.455 66 L N 2.807 123.911 121.223 -0.199 0.000 2.277 66 L HA 0.723 5.067 4.340 0.006 0.000 0.284 66 L C -0.375 176.398 176.870 -0.161 0.000 1.028 66 L CA 0.198 54.684 54.840 -0.590 0.000 0.835 66 L CB 0.781 42.036 42.059 -1.341 0.000 1.215 66 L HN 0.724 nan 8.230 nan 0.000 0.425 67 T N 4.624 119.143 114.554 -0.059 0.000 3.041 67 T HA 0.378 4.732 4.350 0.006 0.000 0.321 67 T C -1.182 173.547 174.700 0.050 0.000 1.184 67 T CA -0.568 61.592 62.100 0.100 0.000 1.050 67 T CB 0.856 69.932 68.868 0.346 0.000 1.159 67 T HN 0.542 nan 8.240 nan 0.000 0.469 68 L N 4.948 126.198 121.223 0.045 0.000 2.485 68 L HA 0.560 4.904 4.340 0.006 0.000 0.275 68 L C -1.177 175.716 176.870 0.037 0.000 1.207 68 L CA 0.356 55.208 54.840 0.021 0.000 0.855 68 L CB 0.135 42.174 42.059 -0.033 0.000 1.114 68 L HN 0.737 nan 8.230 nan 0.000 0.485 69 Y N 4.105 124.262 120.300 -0.237 0.000 2.401 69 Y HA 0.694 5.248 4.550 0.007 0.000 0.330 69 Y C -0.305 175.229 175.900 -0.609 0.000 1.071 69 Y CA -0.111 57.680 58.100 -0.515 0.000 1.049 69 Y CB 1.623 39.881 38.460 -0.337 0.000 1.239 69 Y HN 0.751 nan 8.280 nan 0.000 0.437 70 G N 2.633 110.314 108.800 -1.865 0.000 2.550 70 G HA2 0.485 4.449 3.960 0.006 0.000 0.293 70 G HA3 0.485 4.449 3.960 0.006 0.000 0.293 70 G C -2.545 171.156 174.900 -1.998 0.000 1.402 70 G CA -0.865 43.231 45.100 -1.674 0.000 0.784 70 G HN 0.523 nan 8.290 nan 0.000 0.482 71 W N -0.119 120.462 121.300 -1.198 0.000 2.936 71 W HA 0.658 5.322 4.660 0.007 0.000 0.338 71 W C 0.267 176.464 176.519 -0.536 0.000 1.121 71 W CA -0.444 56.374 57.345 -0.878 0.000 1.209 71 W CB 2.472 31.359 29.460 -0.955 0.000 1.420 71 W HN 0.737 nan 8.180 nan 0.000 0.516 72 T N -0.815 113.584 114.554 -0.259 0.000 2.942 72 T HA 0.806 5.160 4.350 0.006 0.000 0.289 72 T C -0.389 174.162 174.700 -0.248 0.000 1.044 72 T CA -1.097 60.766 62.100 -0.396 0.000 1.023 72 T CB 1.999 70.460 68.868 -0.678 0.000 1.123 72 T HN 0.438 nan 8.240 nan 0.000 0.512 73 R N 0.012 120.364 120.500 -0.246 0.000 2.873 73 R HA 0.667 5.011 4.340 0.006 0.000 0.264 73 R C -0.193 176.009 176.300 -0.164 0.000 1.026 73 R CA -0.817 55.175 56.100 -0.179 0.000 1.002 73 R CB 1.448 31.654 30.300 -0.158 0.000 1.174 73 R HN 0.899 nan 8.270 nan 0.000 0.488 74 S N 0.781 116.411 115.700 -0.116 0.000 3.697 74 S HA -0.070 4.403 4.470 0.006 0.000 0.388 74 S C -2.465 172.078 174.600 -0.094 0.000 0.941 74 S CA -0.442 57.706 58.200 -0.087 0.000 1.247 74 S CB -0.831 62.329 63.200 -0.066 0.000 0.904 74 S HN 0.384 nan 8.310 nan 0.000 0.518 75 P HA 0.435 nan 4.420 nan 0.000 0.278 75 P C -0.248 176.975 177.300 -0.128 0.000 1.258 75 P CA -0.924 62.120 63.100 -0.093 0.000 0.811 75 P CB 0.529 32.187 31.700 -0.071 0.000 1.063 76 L N 2.150 123.321 121.223 -0.086 0.000 2.485 76 L HA 0.271 4.615 4.340 0.006 0.000 0.279 76 L C -0.777 176.063 176.870 -0.051 0.000 1.124 76 L CA 0.691 55.499 54.840 -0.054 0.000 0.888 76 L CB -1.325 40.724 42.059 -0.017 0.000 1.217 76 L HN 0.179 nan 8.230 nan 0.000 0.464 77 I N 4.555 125.031 120.570 -0.156 0.000 2.569 77 I HA 0.348 4.522 4.170 0.006 0.000 0.290 77 I C -0.458 175.282 176.117 -0.628 0.000 1.088 77 I CA -0.592 60.476 61.300 -0.386 0.000 1.047 77 I CB 2.074 39.697 38.000 -0.629 0.000 1.237 77 I HN 0.509 nan 8.210 nan 0.000 0.421 78 E N 6.059 125.685 120.200 -0.957 0.000 2.197 78 E HA 0.423 4.777 4.350 0.006 0.000 0.281 78 E C -1.781 174.185 176.600 -1.056 0.000 0.995 78 E CA -0.545 54.851 56.400 -1.674 0.000 0.808 78 E CB 1.346 29.919 29.700 -1.878 0.000 1.093 78 E HN 0.480 nan 8.360 nan 0.000 0.394 79 Y N 1.936 121.560 120.300 -1.128 0.000 2.576 79 Y HA 0.630 5.183 4.550 0.006 0.000 0.346 79 Y C -1.841 173.619 175.900 -0.733 0.000 1.018 79 Y CA -1.214 56.477 58.100 -0.681 0.000 1.050 79 Y CB 0.938 39.273 38.460 -0.208 0.000 1.280 79 Y HN 0.310 nan 8.280 nan 0.000 0.474 80 Y N 0.584 120.849 120.300 -0.059 0.000 2.492 80 Y HA 0.635 5.190 4.550 0.008 0.000 0.346 80 Y C -1.175 174.906 175.900 0.302 0.000 0.997 80 Y CA -1.517 56.594 58.100 0.018 0.000 1.025 80 Y CB 2.557 40.870 38.460 -0.244 0.000 1.263 80 Y HN 0.576 nan 8.280 nan 0.000 0.454 81 V N 4.054 124.184 119.914 0.360 0.000 2.305 81 V HA 0.313 4.437 4.120 0.006 0.000 0.275 81 V C -0.677 175.593 176.094 0.293 0.000 1.020 81 V CA -0.853 61.578 62.300 0.218 0.000 0.811 81 V CB 1.068 32.787 31.823 -0.172 0.000 1.031 81 V HN 0.570 nan 8.190 nan 0.000 0.439 82 V N 4.044 124.207 119.914 0.415 0.000 2.408 82 V HA 0.262 4.385 4.120 0.006 0.000 0.267 82 V C 0.743 177.116 176.094 0.465 0.000 1.047 82 V CA 0.023 62.552 62.300 0.381 0.000 0.937 82 V CB 1.228 33.213 31.823 0.270 0.000 0.999 82 V HN 0.769 nan 8.190 nan 0.000 0.472 83 D N 1.849 122.461 120.400 0.353 0.000 2.277 83 D HA 0.133 4.777 4.640 0.006 0.000 0.209 83 D C 0.917 177.354 176.300 0.228 0.000 0.970 83 D CA 0.851 55.046 54.000 0.325 0.000 0.874 83 D CB 0.874 41.842 40.800 0.281 0.000 0.982 83 D HN 0.563 nan 8.370 nan 0.000 0.504 84 S N -1.598 114.216 115.700 0.190 0.000 2.625 84 S HA 0.652 5.126 4.470 0.006 0.000 0.271 84 S C -1.982 172.916 174.600 0.497 0.000 1.161 84 S CA -0.874 57.371 58.200 0.076 0.000 0.820 84 S CB 0.801 63.983 63.200 -0.030 0.000 1.137 84 S HN 0.188 nan 8.310 nan 0.000 0.470 85 W N -0.071 121.580 121.300 0.585 0.000 2.923 85 W HA 0.791 5.453 4.660 0.003 0.000 0.373 85 W C 0.033 176.904 176.519 0.586 0.000 1.205 85 W CA -0.376 57.379 57.345 0.683 0.000 1.180 85 W CB 0.008 29.733 29.460 0.443 0.000 1.477 85 W HN 0.824 nan 8.180 nan 0.000 0.581 86 G N -0.052 109.183 108.800 0.724 0.000 3.223 86 G HA2 0.308 4.271 3.960 0.006 0.000 0.198 86 G HA3 0.308 4.271 3.960 0.006 0.000 0.198 86 G C 0.849 176.020 174.900 0.451 0.000 1.980 86 G CA 0.507 45.846 45.100 0.399 0.000 0.828 86 G HN 0.879 nan 8.290 nan 0.000 0.680 87 T N -2.764 112.023 114.554 0.389 0.000 3.055 87 T HA 0.085 4.439 4.350 0.006 0.000 0.265 87 T C 0.285 175.234 174.700 0.415 0.000 1.111 87 T CA 0.780 63.082 62.100 0.336 0.000 1.118 87 T CB -0.167 68.847 68.868 0.243 0.000 0.909 87 T HN 0.267 nan 8.240 nan 0.000 0.501 88 Y N 1.534 122.035 120.300 0.336 0.000 2.346 88 Y HA 0.556 5.108 4.550 0.004 0.000 0.332 88 Y C -0.365 175.517 175.900 -0.030 0.000 0.985 88 Y CA -2.122 56.070 58.100 0.153 0.000 1.112 88 Y CB 1.399 39.920 38.460 0.101 0.000 1.170 88 Y HN -0.053 nan 8.280 nan 0.000 0.447 89 R N 8.291 128.173 120.500 -1.029 0.000 2.216 89 R HA 0.397 4.741 4.340 0.006 0.000 0.332 89 R C -2.651 172.629 176.300 -1.700 0.000 1.056 89 R CA -1.908 53.205 56.100 -1.646 0.000 0.901 89 R CB 0.651 30.084 30.300 -1.445 0.000 1.039 89 R HN 0.462 nan 8.270 nan 0.000 0.456 90 P HA 0.056 nan 4.420 nan 0.000 0.271 90 P C -0.827 175.769 177.300 -1.174 0.000 1.216 90 P CA 0.006 62.355 63.100 -1.251 0.000 0.771 90 P CB 1.492 32.464 31.700 -1.214 0.000 0.864 91 T N -0.231 113.638 114.554 -1.141 0.000 2.716 91 T HA 0.864 5.218 4.350 0.006 0.000 0.286 91 T C -0.036 173.891 174.700 -1.289 0.000 1.052 91 T CA -0.425 60.744 62.100 -1.550 0.000 1.024 91 T CB 1.824 70.042 68.868 -1.084 0.000 1.349 91 T HN 0.560 nan 8.240 nan 0.000 0.525 92 G N -0.270 107.799 108.800 -1.219 0.000 2.529 92 G HA2 0.485 4.449 3.960 0.006 0.000 0.238 92 G HA3 0.485 4.449 3.960 0.006 0.000 0.238 92 G C -1.074 173.764 174.900 -0.103 0.000 1.207 92 G CA -0.477 44.329 45.100 -0.490 0.000 0.928 92 G HN 0.861 nan 8.290 nan 0.000 0.495 93 T N 1.379 115.965 114.554 0.053 0.000 2.738 93 T HA 0.303 4.657 4.350 0.006 0.000 0.293 93 T C -0.452 174.394 174.700 0.244 0.000 0.913 93 T CA 0.239 62.414 62.100 0.126 0.000 1.103 93 T CB 0.203 69.110 68.868 0.064 0.000 0.880 93 T HN 0.403 nan 8.240 nan 0.000 0.526 94 Y N 4.092 124.486 120.300 0.155 0.000 2.544 94 Y HA 0.137 4.692 4.550 0.007 0.000 0.330 94 Y C 1.132 176.974 175.900 -0.096 0.000 1.136 94 Y CA 0.090 58.217 58.100 0.045 0.000 1.417 94 Y CB 0.565 39.050 38.460 0.040 0.000 1.229 94 Y HN 0.441 nan 8.280 nan 0.000 0.532 95 K N 3.978 123.845 120.400 -0.889 0.000 2.367 95 K HA 0.425 4.748 4.320 0.006 0.000 0.198 95 K C 0.552 176.415 176.600 -1.229 0.000 1.132 95 K CA 0.750 56.558 56.287 -0.798 0.000 0.941 95 K CB 0.877 33.031 32.500 -0.576 0.000 1.052 95 K HN 0.920 nan 8.250 nan 0.000 0.507 96 G N 0.531 108.366 108.800 -1.609 0.000 2.344 96 G HA2 0.137 4.101 3.960 0.006 0.000 0.282 96 G HA3 0.137 4.101 3.960 0.006 0.000 0.282 96 G C -1.401 173.151 174.900 -0.580 0.000 1.281 96 G CA -0.186 44.267 45.100 -1.079 0.000 0.877 96 G HN 0.051 nan 8.290 nan 0.000 0.494 97 T N -2.960 111.501 114.554 -0.156 0.000 2.896 97 T HA 0.806 5.159 4.350 0.006 0.000 0.297 97 T C -1.318 173.433 174.700 0.084 0.000 1.108 97 T CA -0.423 61.691 62.100 0.023 0.000 1.004 97 T CB 1.896 70.825 68.868 0.102 0.000 1.159 97 T HN 1.969 nan 8.240 nan 0.000 0.499 98 V N 1.244 121.225 119.914 0.113 0.000 2.808 98 V HA 0.624 4.748 4.120 0.006 0.000 0.308 98 V C -1.428 174.734 176.094 0.114 0.000 1.099 98 V CA -0.874 61.459 62.300 0.055 0.000 0.920 98 V CB 2.057 33.835 31.823 -0.076 0.000 1.014 98 V HN 1.014 nan 8.190 nan 0.000 0.425 99 K N 3.653 124.087 120.400 0.055 0.000 2.183 99 K HA 0.740 5.064 4.320 0.006 0.000 0.274 99 K C -0.803 175.818 176.600 0.035 0.000 1.009 99 K CA -0.250 56.094 56.287 0.095 0.000 0.888 99 K CB 1.725 34.261 32.500 0.061 0.000 1.078 99 K HN 0.633 nan 8.250 nan 0.000 0.459 100 S N 2.138 117.921 115.700 0.138 0.000 2.543 100 S HA 0.118 4.592 4.470 0.006 0.000 0.273 100 S C -1.386 173.344 174.600 0.217 0.000 1.152 100 S CA -0.678 57.564 58.200 0.069 0.000 0.910 100 S CB 0.743 63.841 63.200 -0.170 0.000 1.105 100 S HN 0.807 nan 8.310 nan 0.000 0.465 101 D N 2.780 123.260 120.400 0.134 0.000 2.689 101 D HA -0.186 4.458 4.640 0.006 0.000 0.237 101 D C 0.953 177.343 176.300 0.150 0.000 1.148 101 D CA 1.594 55.680 54.000 0.144 0.000 0.656 101 D CB -1.502 39.408 40.800 0.183 0.000 1.050 101 D HN 1.503 nan 8.370 nan 0.000 0.426 102 G N -1.263 107.606 108.800 0.115 0.000 2.184 102 G HA2 -0.206 3.758 3.960 0.006 0.000 0.264 102 G HA3 -0.206 3.758 3.960 0.006 0.000 0.264 102 G C 0.570 175.522 174.900 0.087 0.000 0.975 102 G CA 0.690 45.842 45.100 0.087 0.000 0.642 102 G HN 0.952 nan 8.290 nan 0.000 0.536 103 G N -1.423 107.458 108.800 0.136 0.000 2.511 103 G HA2 0.688 4.651 3.960 0.006 0.000 0.318 103 G HA3 0.688 4.651 3.960 0.006 0.000 0.318 103 G C -0.639 174.298 174.900 0.062 0.000 1.210 103 G CA 0.306 45.426 45.100 0.034 0.000 0.969 103 G HN 0.580 nan 8.290 nan 0.000 0.484 104 T N 0.675 115.194 114.554 -0.059 0.000 2.792 104 T HA 0.507 4.860 4.350 0.006 0.000 0.280 104 T C -1.394 173.280 174.700 -0.042 0.000 0.990 104 T CA 0.007 62.135 62.100 0.047 0.000 0.960 104 T CB 0.799 69.696 68.868 0.049 0.000 0.939 104 T HN 0.319 nan 8.240 nan 0.000 0.439 105 Y N 1.197 121.580 120.300 0.139 0.000 2.393 105 Y HA 0.389 4.943 4.550 0.007 0.000 0.341 105 Y C 0.424 176.383 175.900 0.098 0.000 0.988 105 Y CA -1.272 56.933 58.100 0.176 0.000 1.078 105 Y CB 1.158 39.793 38.460 0.292 0.000 1.203 105 Y HN 0.520 nan 8.280 nan 0.000 0.453 106 D N 3.169 123.676 120.400 0.177 0.000 2.302 106 D HA 0.344 4.987 4.640 0.006 0.000 0.248 106 D C -0.341 175.805 176.300 -0.258 0.000 1.094 106 D CA 0.075 54.029 54.000 -0.077 0.000 0.897 106 D CB 1.614 42.313 40.800 -0.168 0.000 1.200 106 D HN 0.402 nan 8.370 nan 0.000 0.429 107 I N 2.211 122.498 120.570 -0.472 0.000 2.354 107 I HA 0.256 4.429 4.170 0.006 0.000 0.292 107 I C -0.733 174.992 176.117 -0.652 0.000 0.989 107 I CA -0.626 60.461 61.300 -0.356 0.000 1.188 107 I CB 0.640 38.505 38.000 -0.225 0.000 1.342 107 I HN 0.182 nan 8.210 nan 0.000 0.457 108 Y N 2.617 122.897 120.300 -0.033 0.000 2.576 108 Y HA 0.593 5.147 4.550 0.007 0.000 0.346 108 Y C 0.264 176.184 175.900 0.034 0.000 1.018 108 Y CA -1.049 57.017 58.100 -0.057 0.000 1.050 108 Y CB 2.222 40.598 38.460 -0.140 0.000 1.280 108 Y HN 0.505 nan 8.280 nan 0.000 0.474 109 T N -1.535 113.136 114.554 0.194 0.000 2.887 109 T HA 0.857 5.211 4.350 0.006 0.000 0.288 109 T C -0.433 174.385 174.700 0.197 0.000 1.021 109 T CA -0.689 61.540 62.100 0.216 0.000 1.000 109 T CB 1.837 70.757 68.868 0.087 0.000 1.034 109 T HN 0.782 nan 8.240 nan 0.000 0.467 110 T N -1.244 113.460 114.554 0.250 0.000 2.812 110 T HA 0.761 5.115 4.350 0.006 0.000 0.294 110 T C -0.878 173.852 174.700 0.050 0.000 1.159 110 T CA -0.847 61.335 62.100 0.137 0.000 1.008 110 T CB 1.719 70.685 68.868 0.163 0.000 1.289 110 T HN 0.711 nan 8.240 nan 0.000 0.514 111 T N 0.916 115.432 114.554 -0.063 0.000 2.886 111 T HA 0.698 5.052 4.350 0.006 0.000 0.292 111 T C -0.817 173.621 174.700 -0.436 0.000 1.012 111 T CA -0.737 61.187 62.100 -0.295 0.000 0.982 111 T CB 1.867 70.522 68.868 -0.354 0.000 1.018 111 T HN 0.738 nan 8.240 nan 0.000 0.451 112 R N 1.491 121.548 120.500 -0.738 0.000 2.437 112 R HA 0.548 4.892 4.340 0.006 0.000 0.310 112 R C -1.635 174.197 176.300 -0.781 0.000 0.955 112 R CA -0.630 55.052 56.100 -0.698 0.000 0.851 112 R CB 0.868 30.617 30.300 -0.919 0.000 1.161 112 R HN 0.620 nan 8.270 nan 0.000 0.446 113 Y N 3.297 123.469 120.300 -0.212 0.000 2.331 113 Y HA 0.208 4.761 4.550 0.006 0.000 0.338 113 Y C 0.424 176.290 175.900 -0.058 0.000 0.992 113 Y CA -0.755 57.273 58.100 -0.119 0.000 1.121 113 Y CB 1.705 40.122 38.460 -0.071 0.000 1.184 113 Y HN 0.785 nan 8.280 nan 0.000 0.469 114 N N 1.275 120.044 118.700 0.115 0.000 2.727 114 N HA -0.191 4.553 4.740 0.006 0.000 0.251 114 N C -1.504 174.073 175.510 0.111 0.000 1.040 114 N CA 0.716 53.833 53.050 0.112 0.000 0.712 114 N CB -0.792 37.760 38.487 0.108 0.000 0.912 114 N HN 0.826 nan 8.380 nan 0.000 0.545 115 A N -0.050 122.851 122.820 0.135 0.000 2.435 115 A HA 0.877 5.201 4.320 0.006 0.000 0.296 115 A C -2.659 175.064 177.584 0.231 0.000 1.147 115 A CA -1.471 50.676 52.037 0.184 0.000 0.775 115 A CB 1.213 20.315 19.000 0.170 0.000 1.340 115 A HN 0.166 nan 8.150 nan 0.000 0.427 116 P HA 0.288 nan 4.420 nan 0.000 0.269 116 P C -0.264 177.038 177.300 0.002 0.000 1.209 116 P CA 0.346 63.476 63.100 0.050 0.000 0.776 116 P CB 0.944 32.623 31.700 -0.035 0.000 0.876 117 S N 1.244 116.811 115.700 -0.223 0.000 2.643 117 S HA 0.318 4.791 4.470 0.006 0.000 0.270 117 S C 0.648 174.790 174.600 -0.762 0.000 1.166 117 S CA -0.773 57.104 58.200 -0.538 0.000 0.815 117 S CB 0.388 63.269 63.200 -0.532 0.000 1.139 117 S HN 0.328 nan 8.310 nan 0.000 0.472 118 I N 0.398 120.119 120.570 -1.414 0.000 2.567 118 I HA -0.086 4.088 4.170 0.006 0.000 0.257 118 I C 0.334 176.061 176.117 -0.650 0.000 1.184 118 I CA 1.468 62.113 61.300 -1.093 0.000 1.451 118 I CB -0.123 36.872 38.000 -1.676 0.000 1.089 118 I HN 0.615 nan 8.210 nan 0.000 0.441 119 D N 1.306 121.350 120.400 -0.594 0.000 2.342 119 D HA 0.288 4.931 4.640 0.006 0.000 0.221 119 D C 0.631 176.806 176.300 -0.208 0.000 1.101 119 D CA 0.907 54.707 54.000 -0.333 0.000 0.837 119 D CB 0.346 40.979 40.800 -0.280 0.000 0.938 119 D HN 0.520 nan 8.370 nan 0.000 0.508 120 G N 0.388 109.062 108.800 -0.210 0.000 2.592 120 G HA2 -0.170 3.794 3.960 0.006 0.000 0.684 120 G HA3 -0.170 3.794 3.960 0.006 0.000 0.684 120 G C -0.800 174.065 174.900 -0.057 0.000 1.291 120 G CA -0.979 44.059 45.100 -0.102 0.000 0.891 120 G HN -0.000 nan 8.290 nan 0.000 0.544 121 D N 0.293 120.697 120.400 0.007 0.000 2.384 121 D HA 0.477 5.121 4.640 0.006 0.000 0.244 121 D C 1.355 177.689 176.300 0.057 0.000 1.251 121 D CA 0.385 54.417 54.000 0.053 0.000 0.961 121 D CB 0.175 41.023 40.800 0.080 0.000 1.116 121 D HN 0.748 nan 8.370 nan 0.000 0.484 122 R N -1.325 119.225 120.500 0.084 0.000 3.422 122 R HA -0.130 4.214 4.340 0.006 0.000 0.267 122 R C -0.561 175.790 176.300 0.085 0.000 1.074 122 R CA 0.502 56.650 56.100 0.080 0.000 0.718 122 R CB -2.367 27.968 30.300 0.060 0.000 1.157 122 R HN 0.300 nan 8.270 nan 0.000 0.440 123 T N -0.036 114.592 114.554 0.123 0.000 2.841 123 T HA 0.386 4.740 4.350 0.006 0.000 0.283 123 T C 0.124 174.947 174.700 0.206 0.000 1.000 123 T CA -0.427 61.765 62.100 0.153 0.000 0.977 123 T CB 2.249 71.199 68.868 0.136 0.000 0.979 123 T HN -0.014 nan 8.240 nan 0.000 0.446 124 T N 4.032 118.667 114.554 0.134 0.000 2.829 124 T HA 0.752 5.106 4.350 0.006 0.000 0.282 124 T C -0.814 173.926 174.700 0.067 0.000 0.990 124 T CA -0.474 61.603 62.100 -0.038 0.000 1.028 124 T CB 0.052 68.898 68.868 -0.035 0.000 0.951 124 T HN 0.533 nan 8.240 nan 0.000 0.460 125 F N -1.103 118.763 119.950 -0.140 0.000 2.678 125 F HA 0.644 5.175 4.527 0.006 0.000 0.308 125 F C -0.414 175.278 175.800 -0.181 0.000 1.118 125 F CA -1.252 56.680 58.000 -0.113 0.000 0.959 125 F CB 0.488 39.496 39.000 0.014 0.000 1.305 125 F HN 0.297 nan 8.300 nan 0.000 0.443 126 T N 1.544 116.091 114.554 -0.011 0.000 2.909 126 T HA 0.447 4.801 4.350 0.006 0.000 0.289 126 T C -0.735 173.919 174.700 -0.077 0.000 1.005 126 T CA -0.523 61.526 62.100 -0.084 0.000 1.084 126 T CB 1.104 69.928 68.868 -0.074 0.000 0.975 126 T HN 0.615 nan 8.240 nan 0.000 0.509 127 Q N 1.228 121.008 119.800 -0.033 0.000 2.340 127 Q HA 0.430 4.773 4.340 0.006 0.000 0.268 127 Q C -1.405 174.609 176.000 0.023 0.000 1.031 127 Q CA -0.884 54.867 55.803 -0.086 0.000 0.804 127 Q CB 1.668 30.458 28.738 0.087 0.000 1.286 127 Q HN 0.535 nan 8.270 nan 0.000 0.448 128 Y N 0.802 120.867 120.300 -0.392 0.000 2.360 128 Y HA 0.459 5.013 4.550 0.006 0.000 0.337 128 Y C -0.795 174.764 175.900 -0.570 0.000 1.039 128 Y CA -1.690 56.073 58.100 -0.561 0.000 1.109 128 Y CB 0.908 38.748 38.460 -1.033 0.000 1.201 128 Y HN 0.561 nan 8.280 nan 0.000 0.458 129 W N 0.422 121.626 121.300 -0.161 0.000 2.883 129 W HA 0.641 5.306 4.660 0.009 0.000 0.335 129 W C -0.643 176.026 176.519 0.250 0.000 1.083 129 W CA -0.605 56.817 57.345 0.127 0.000 1.233 129 W CB 1.938 31.491 29.460 0.155 0.000 1.412 129 W HN 0.206 nan 8.180 nan 0.000 0.490 130 S N 1.734 117.881 115.700 0.746 0.000 2.449 130 S HA 0.722 5.196 4.470 0.006 0.000 0.310 130 S C -0.970 174.009 174.600 0.631 0.000 1.096 130 S CA -0.682 57.919 58.200 0.667 0.000 1.095 130 S CB 1.198 64.754 63.200 0.595 0.000 1.007 130 S HN 0.215 nan 8.310 nan 0.000 0.474 131 V N 4.148 124.405 119.914 0.572 0.000 2.443 131 V HA 0.428 4.552 4.120 0.006 0.000 0.293 131 V C 0.305 176.607 176.094 0.347 0.000 1.021 131 V CA -0.919 61.638 62.300 0.428 0.000 0.848 131 V CB 1.521 33.468 31.823 0.207 0.000 0.998 131 V HN 0.783 nan 8.190 nan 0.000 0.424 132 R N 2.377 123.044 120.500 0.277 0.000 2.640 132 R HA 0.067 4.411 4.340 0.006 0.000 0.270 132 R C 1.225 177.606 176.300 0.134 0.000 1.024 132 R CA 0.299 56.320 56.100 -0.133 0.000 1.085 132 R CB 0.527 30.744 30.300 -0.139 0.000 0.963 132 R HN 0.746 nan 8.270 nan 0.000 0.426 133 Q N 0.538 120.366 119.800 0.047 0.000 2.230 133 Q HA -0.057 4.286 4.340 0.006 0.000 0.202 133 Q C 0.130 176.283 176.000 0.255 0.000 0.963 133 Q CA 1.194 57.071 55.803 0.122 0.000 0.866 133 Q CB 0.293 29.069 28.738 0.064 0.000 0.931 133 Q HN 0.655 nan 8.270 nan 0.000 0.452 134 S N -0.719 115.130 115.700 0.248 0.000 2.595 134 S HA 0.435 4.909 4.470 0.006 0.000 0.281 134 S C -0.963 173.669 174.600 0.053 0.000 1.117 134 S CA -1.166 57.167 58.200 0.222 0.000 0.873 134 S CB 2.005 65.258 63.200 0.088 0.000 1.108 134 S HN -0.047 nan 8.310 nan 0.000 0.477 135 K N 1.145 121.369 120.400 -0.292 0.000 2.447 135 K HA 0.111 4.435 4.320 0.006 0.000 0.281 135 K C 0.297 176.809 176.600 -0.146 0.000 1.031 135 K CA -0.028 55.965 56.287 -0.490 0.000 1.019 135 K CB 0.405 32.549 32.500 -0.593 0.000 0.918 135 K HN 0.472 nan 8.250 nan 0.000 0.476 136 R N 3.850 124.315 120.500 -0.058 0.000 2.442 136 R HA 0.087 4.431 4.340 0.006 0.000 0.291 136 R C -2.166 174.161 176.300 0.046 0.000 1.069 136 R CA -1.423 54.694 56.100 0.028 0.000 1.022 136 R CB 0.339 30.702 30.300 0.105 0.000 0.976 136 R HN 0.331 nan 8.270 nan 0.000 0.443 137 P HA 0.011 nan 4.420 nan 0.000 0.267 137 P C -0.847 176.508 177.300 0.092 0.000 1.200 137 P CA 0.016 63.154 63.100 0.064 0.000 0.772 137 P CB 0.870 32.598 31.700 0.046 0.000 0.855 138 T N -2.201 112.427 114.554 0.124 0.000 2.942 138 T HA 0.626 4.980 4.350 0.006 0.000 0.289 138 T C 0.804 175.577 174.700 0.120 0.000 1.044 138 T CA -0.055 62.137 62.100 0.153 0.000 1.023 138 T CB 1.671 70.690 68.868 0.252 0.000 1.123 138 T HN 0.693 nan 8.240 nan 0.000 0.512 139 G N 0.086 108.958 108.800 0.121 0.000 2.218 139 G HA2 -0.133 3.831 3.960 0.006 0.000 0.216 139 G HA3 -0.133 3.831 3.960 0.006 0.000 0.216 139 G C 0.160 175.107 174.900 0.079 0.000 0.994 139 G CA 0.231 45.393 45.100 0.103 0.000 0.637 139 G HN 1.249 nan 8.290 nan 0.000 0.505 140 S N 0.078 115.812 115.700 0.057 0.000 2.607 140 S HA 0.641 5.114 4.470 0.006 0.000 0.303 140 S C 0.103 174.713 174.600 0.016 0.000 1.086 140 S CA -0.473 57.754 58.200 0.044 0.000 0.995 140 S CB 0.806 64.026 63.200 0.033 0.000 1.084 140 S HN 0.305 nan 8.310 nan 0.000 0.507 141 N N 1.982 120.719 118.700 0.061 0.000 2.412 141 N HA 0.398 5.141 4.740 0.006 0.000 0.258 141 N C -0.433 175.014 175.510 -0.105 0.000 1.236 141 N CA 0.390 53.479 53.050 0.064 0.000 0.882 141 N CB 0.737 39.362 38.487 0.229 0.000 1.066 141 N HN 0.730 nan 8.380 nan 0.000 0.465 142 A N 1.020 123.629 122.820 -0.352 0.000 2.401 142 A HA 0.731 5.055 4.320 0.006 0.000 0.310 142 A C -0.183 177.179 177.584 -0.369 0.000 1.075 142 A CA -0.737 51.045 52.037 -0.426 0.000 0.746 142 A CB 1.097 19.618 19.000 -0.799 0.000 1.277 142 A HN 0.598 nan 8.150 nan 0.000 0.425 143 T N -0.760 113.713 114.554 -0.136 0.000 2.863 143 T HA 0.724 5.078 4.350 0.006 0.000 0.285 143 T C -0.645 174.108 174.700 0.089 0.000 1.009 143 T CA -0.376 61.699 62.100 -0.042 0.000 0.989 143 T CB 0.792 69.653 68.868 -0.012 0.000 1.004 143 T HN 0.429 nan 8.240 nan 0.000 0.455 144 I N 2.893 123.539 120.570 0.126 0.000 2.390 144 I HA 0.232 4.406 4.170 0.006 0.000 0.283 144 I C 0.147 176.343 176.117 0.132 0.000 1.016 144 I CA -0.754 60.646 61.300 0.166 0.000 1.151 144 I CB 1.687 39.783 38.000 0.160 0.000 1.293 144 I HN 0.720 nan 8.210 nan 0.000 0.458 145 T N 6.685 121.316 114.554 0.129 0.000 3.185 145 T HA 0.048 4.402 4.350 0.006 0.000 0.287 145 T C 0.928 175.702 174.700 0.123 0.000 1.051 145 T CA -0.168 61.980 62.100 0.080 0.000 1.051 145 T CB -0.223 68.658 68.868 0.022 0.000 1.034 145 T HN 0.401 nan 8.240 nan 0.000 0.685 146 F N 3.318 123.238 119.950 -0.051 0.000 2.216 146 F HA -0.153 4.378 4.527 0.006 0.000 0.300 146 F C 2.455 178.141 175.800 -0.190 0.000 1.085 146 F CA 1.433 59.369 58.000 -0.106 0.000 1.326 146 F CB -0.510 38.391 39.000 -0.166 0.000 1.027 146 F HN 0.550 nan 8.300 nan 0.000 0.497 147 S N -0.257 115.303 115.700 -0.234 0.000 2.400 147 S HA -0.281 4.192 4.470 0.006 0.000 0.232 147 S C 1.793 176.173 174.600 -0.366 0.000 1.025 147 S CA 1.638 59.644 58.200 -0.322 0.000 0.993 147 S CB -1.322 61.828 63.200 -0.084 0.000 0.808 147 S HN 0.645 nan 8.310 nan 0.000 0.478 148 N N 0.936 119.447 118.700 -0.314 0.000 2.166 148 N HA -0.120 4.624 4.740 0.006 0.000 0.186 148 N C 1.863 177.007 175.510 -0.611 0.000 1.019 148 N CA 1.450 54.265 53.050 -0.391 0.000 0.856 148 N CB -0.273 37.992 38.487 -0.370 0.000 0.993 148 N HN 0.537 nan 8.380 nan 0.000 0.426 149 H N 0.212 118.886 119.070 -0.660 0.000 2.333 149 H HA -0.012 4.548 4.556 0.006 0.000 0.302 149 H C 2.342 176.785 175.328 -1.475 0.000 1.075 149 H CA 0.992 56.392 56.048 -1.080 0.000 1.348 149 H CB -0.308 28.792 29.762 -1.104 0.000 1.393 149 H HN 0.052 nan 8.280 nan 0.000 0.509 150 V N 2.144 121.311 119.914 -1.245 0.000 2.287 150 V HA -0.270 3.854 4.120 0.006 0.000 0.248 150 V C 2.151 177.982 176.094 -0.439 0.000 1.053 150 V CA 1.839 63.613 62.300 -0.876 0.000 1.027 150 V CB -0.398 30.935 31.823 -0.817 0.000 0.646 150 V HN 0.448 nan 8.190 nan 0.000 0.447 151 N N 0.350 118.813 118.700 -0.395 0.000 2.142 151 N HA -0.086 4.658 4.740 0.006 0.000 0.186 151 N C 1.885 177.282 175.510 -0.188 0.000 1.023 151 N CA 1.650 54.561 53.050 -0.231 0.000 0.852 151 N CB -0.506 37.862 38.487 -0.198 0.000 0.998 151 N HN 0.498 nan 8.380 nan 0.000 0.424 152 A N 0.771 123.448 122.820 -0.238 0.000 1.898 152 A HA -0.115 4.209 4.320 0.006 0.000 0.216 152 A C 1.869 179.519 177.584 0.111 0.000 1.181 152 A CA 0.965 52.945 52.037 -0.096 0.000 0.620 152 A CB -0.858 18.083 19.000 -0.098 0.000 0.819 152 A HN 0.297 nan 8.150 nan 0.000 0.442 153 W N 0.464 121.710 121.300 -0.090 0.000 2.335 153 W HA -0.119 4.545 4.660 0.006 0.000 0.311 153 W C 2.173 178.603 176.519 -0.148 0.000 1.213 153 W CA 1.204 58.470 57.345 -0.131 0.000 1.274 153 W CB -1.052 28.287 29.460 -0.201 0.000 1.148 153 W HN 0.349 nan 8.180 nan 0.000 0.498 154 K N 0.459 120.904 120.400 0.075 0.000 2.063 154 K HA -0.186 4.137 4.320 0.006 0.000 0.208 154 K C 2.199 178.764 176.600 -0.058 0.000 1.048 154 K CA 2.256 58.540 56.287 -0.004 0.000 0.928 154 K CB -0.659 31.821 32.500 -0.033 0.000 0.713 154 K HN 0.118 nan 8.250 nan 0.000 0.442 155 S N 0.447 116.074 115.700 -0.122 0.000 2.442 155 S HA -0.143 4.330 4.470 0.006 0.000 0.236 155 S C 1.263 175.642 174.600 -0.369 0.000 1.007 155 S CA 0.852 58.899 58.200 -0.255 0.000 0.965 155 S CB -0.265 62.728 63.200 -0.344 0.000 0.773 155 S HN 0.310 nan 8.310 nan 0.000 0.504 156 H N 0.686 119.720 119.070 -0.059 0.000 2.507 156 H HA 0.367 4.928 4.556 0.007 0.000 0.294 156 H C 1.549 176.815 175.328 -0.103 0.000 1.064 156 H CA 0.191 56.186 56.048 -0.088 0.000 1.138 156 H CB 0.026 29.716 29.762 -0.119 0.000 1.515 156 H HN 0.597 nan 8.280 nan 0.000 0.547 157 G N 1.517 110.306 108.800 -0.020 0.000 2.147 157 G HA2 -0.291 3.673 3.960 0.006 0.000 0.244 157 G HA3 -0.291 3.673 3.960 0.006 0.000 0.244 157 G C 0.177 175.036 174.900 -0.067 0.000 1.005 157 G CA 0.044 45.124 45.100 -0.033 0.000 0.713 157 G HN 0.296 nan 8.290 nan 0.000 0.515 158 M N 0.929 120.455 119.600 -0.124 0.000 2.036 158 M HA 0.368 4.852 4.480 0.006 0.000 0.337 158 M C -0.209 176.047 176.300 -0.074 0.000 1.012 158 M CA -0.416 54.694 55.300 -0.316 0.000 0.962 158 M CB 0.941 33.028 32.600 -0.854 0.000 1.423 158 M HN 0.188 nan 8.290 nan 0.000 0.405 159 N N 2.371 121.128 118.700 0.096 0.000 2.430 159 N HA 0.595 5.339 4.740 0.006 0.000 0.292 159 N C -0.902 174.763 175.510 0.260 0.000 1.051 159 N CA -0.528 52.615 53.050 0.155 0.000 0.917 159 N CB 1.493 40.027 38.487 0.079 0.000 1.164 159 N HN 0.499 nan 8.380 nan 0.000 0.484 160 L N 0.545 121.878 121.223 0.184 0.000 2.468 160 L HA 0.436 4.780 4.340 0.006 0.000 0.254 160 L C 1.491 178.276 176.870 -0.141 0.000 1.171 160 L CA -0.567 54.264 54.840 -0.016 0.000 0.809 160 L CB 0.398 42.371 42.059 -0.144 0.000 1.155 160 L HN 0.560 nan 8.230 nan 0.000 0.473 161 G N -0.658 107.961 108.800 -0.301 0.000 2.634 161 G HA2 0.206 4.170 3.960 0.006 0.000 0.255 161 G HA3 0.206 4.170 3.960 0.006 0.000 0.255 161 G C 0.772 175.495 174.900 -0.295 0.000 1.205 161 G CA 0.143 45.083 45.100 -0.267 0.000 0.884 161 G HN 0.749 nan 8.290 nan 0.000 0.549 162 S N -0.869 114.744 115.700 -0.145 0.000 2.501 162 S HA 0.025 4.499 4.470 0.006 0.000 0.220 162 S C 0.853 175.464 174.600 0.018 0.000 0.997 162 S CA 0.064 58.253 58.200 -0.018 0.000 0.919 162 S CB 0.041 63.254 63.200 0.022 0.000 0.778 162 S HN 0.483 nan 8.310 nan 0.000 0.523 163 N N 0.810 119.447 118.700 -0.106 0.000 2.501 163 N HA 0.291 5.035 4.740 0.006 0.000 0.245 163 N C -1.998 173.442 175.510 -0.115 0.000 0.974 163 N CA -0.670 52.361 53.050 -0.032 0.000 0.941 163 N CB 0.376 38.832 38.487 -0.051 0.000 1.122 163 N HN 0.308 nan 8.380 nan 0.000 0.507 164 W N 3.377 124.658 121.300 -0.032 0.000 2.335 164 W HA 0.589 5.253 4.660 0.006 0.000 0.306 164 W C 0.679 177.161 176.519 -0.061 0.000 1.216 164 W CA -0.340 56.986 57.345 -0.031 0.000 1.237 164 W CB 0.761 30.211 29.460 -0.017 0.000 1.243 164 W HN 0.535 nan 8.180 nan 0.000 0.493 165 A N 3.789 126.629 122.820 0.033 0.000 3.322 165 A HA 0.658 4.981 4.320 0.006 0.000 0.201 165 A C -0.821 176.720 177.584 -0.072 0.000 1.668 165 A CA -0.518 51.463 52.037 -0.093 0.000 0.861 165 A CB -0.374 18.447 19.000 -0.297 0.000 1.769 165 A HN 0.595 nan 8.150 nan 0.000 0.578 166 Y N -1.022 119.165 120.300 -0.187 0.000 2.330 166 Y HA 0.532 5.085 4.550 0.006 0.000 0.341 166 Y C 0.070 175.914 175.900 -0.093 0.000 1.278 166 Y CA -0.355 57.580 58.100 -0.275 0.000 1.453 166 Y CB 0.378 38.350 38.460 -0.814 0.000 1.342 166 Y HN 0.667 nan 8.280 nan 0.000 0.590 167 Q N 2.493 122.474 119.800 0.302 0.000 2.309 167 Q HA 0.600 4.944 4.340 0.006 0.000 0.254 167 Q C -2.135 174.079 176.000 0.357 0.000 0.938 167 Q CA -0.786 55.163 55.803 0.245 0.000 0.789 167 Q CB 1.867 30.758 28.738 0.255 0.000 1.313 167 Q HN 0.949 nan 8.270 nan 0.000 0.438 168 V N 0.866 120.932 119.914 0.254 0.000 3.040 168 V HA 0.723 4.847 4.120 0.006 0.000 0.312 168 V C -0.879 175.302 176.094 0.145 0.000 1.115 168 V CA -1.191 61.234 62.300 0.208 0.000 0.998 168 V CB 2.038 33.949 31.823 0.147 0.000 1.042 168 V HN 0.877 nan 8.190 nan 0.000 0.433 169 M N 3.683 123.356 119.600 0.121 0.000 2.077 169 M HA 0.803 5.286 4.480 0.006 0.000 0.348 169 M C -0.107 176.247 176.300 0.090 0.000 1.252 169 M CA -0.167 55.167 55.300 0.057 0.000 1.096 169 M CB -0.042 32.572 32.600 0.023 0.000 1.568 169 M HN 1.251 nan 8.290 nan 0.000 0.456 170 A N 3.343 126.187 122.820 0.038 0.000 2.337 170 A HA 0.846 5.170 4.320 0.006 0.000 0.331 170 A C -0.529 177.080 177.584 0.042 0.000 1.137 170 A CA -0.659 51.392 52.037 0.023 0.000 0.807 170 A CB 0.952 19.918 19.000 -0.058 0.000 1.250 170 A HN 0.677 nan 8.150 nan 0.000 0.468 171 T N 1.633 116.243 114.554 0.094 0.000 2.756 171 T HA 0.617 4.970 4.350 0.006 0.000 0.290 171 T C -0.088 174.504 174.700 -0.180 0.000 0.985 171 T CA 0.148 62.299 62.100 0.086 0.000 0.955 171 T CB 1.018 70.078 68.868 0.320 0.000 0.930 171 T HN 1.085 nan 8.240 nan 0.000 0.451 172 A N 2.694 125.314 122.820 -0.334 0.000 2.365 172 A HA 0.958 5.282 4.320 0.006 0.000 0.318 172 A C 0.133 176.947 177.584 -1.283 0.000 1.091 172 A CA -0.775 50.753 52.037 -0.848 0.000 0.763 172 A CB 1.568 20.302 19.000 -0.443 0.000 1.248 172 A HN 0.964 nan 8.150 nan 0.000 0.442 173 G N -0.274 107.142 108.800 -2.307 0.000 2.659 173 G HA2 0.620 4.584 3.960 0.006 0.000 0.296 173 G HA3 0.620 4.584 3.960 0.006 0.000 0.296 173 G C -1.860 172.170 174.900 -1.451 0.000 1.369 173 G CA -0.397 43.723 45.100 -1.633 0.000 0.937 173 G HN 0.589 nan 8.290 nan 0.000 0.485 174 Y N 0.047 120.234 120.300 -0.187 0.000 2.344 174 Y HA 0.384 4.937 4.550 0.006 0.000 0.328 174 Y C 0.036 175.968 175.900 0.053 0.000 1.067 174 Y CA -0.991 57.070 58.100 -0.065 0.000 1.247 174 Y CB 2.042 40.437 38.460 -0.109 0.000 1.113 174 Y HN 0.597 nan 8.280 nan 0.000 0.465 175 Q N 0.453 120.372 119.800 0.198 0.000 2.453 175 Q HA -0.191 4.152 4.340 0.006 0.000 0.330 175 Q C -0.208 175.917 176.000 0.209 0.000 1.417 175 Q CA 1.257 57.167 55.803 0.179 0.000 0.902 175 Q CB -1.327 27.491 28.738 0.133 0.000 1.154 175 Q HN 0.764 nan 8.270 nan 0.000 0.395 176 S N -3.074 112.809 115.700 0.305 0.000 2.776 176 S HA 0.917 5.391 4.470 0.006 0.000 0.292 176 S C -0.325 174.520 174.600 0.408 0.000 1.187 176 S CA -0.381 58.031 58.200 0.354 0.000 0.834 176 S CB 2.432 65.901 63.200 0.449 0.000 1.199 176 S HN 0.119 nan 8.310 nan 0.000 0.514 177 S N -1.334 114.453 115.700 0.145 0.000 2.667 177 S HA 1.039 5.513 4.470 0.006 0.000 0.292 177 S C 0.021 173.996 174.600 -1.042 0.000 1.126 177 S CA -0.178 57.793 58.200 -0.383 0.000 0.881 177 S CB 1.349 64.407 63.200 -0.237 0.000 1.132 177 S HN 1.805 nan 8.310 nan 0.000 0.492 178 G N 0.676 108.461 108.800 -1.692 0.000 2.352 178 G HA2 0.460 4.424 3.960 0.006 0.000 0.283 178 G HA3 0.460 4.424 3.960 0.006 0.000 0.283 178 G C -1.416 172.579 174.900 -1.508 0.000 1.308 178 G CA -0.027 44.123 45.100 -1.584 0.000 0.892 178 G HN 1.438 nan 8.290 nan 0.000 0.504 179 S N -1.487 113.679 115.700 -0.890 0.000 2.556 179 S HA 0.934 5.407 4.470 0.006 0.000 0.271 179 S C -0.476 174.251 174.600 0.213 0.000 1.135 179 S CA 0.453 58.529 58.200 -0.205 0.000 0.858 179 S CB 1.706 64.835 63.200 -0.118 0.000 1.114 179 S HN 2.450 nan 8.310 nan 0.000 0.468 180 S N 0.574 116.542 115.700 0.446 0.000 2.579 180 S HA 0.747 5.221 4.470 0.006 0.000 0.272 180 S C -1.340 173.411 174.600 0.252 0.000 1.141 180 S CA -0.831 57.648 58.200 0.464 0.000 0.843 180 S CB 1.412 65.044 63.200 0.719 0.000 1.122 180 S HN 1.008 nan 8.310 nan 0.000 0.468 181 N N 0.360 119.151 118.700 0.153 0.000 2.519 181 N HA 0.612 5.355 4.740 0.006 0.000 0.291 181 N C -2.040 173.441 175.510 -0.049 0.000 1.107 181 N CA -0.456 52.601 53.050 0.012 0.000 0.904 181 N CB 1.827 40.347 38.487 0.055 0.000 1.500 181 N HN 0.617 nan 8.380 nan 0.000 0.510 182 V N 1.737 121.472 119.914 -0.298 0.000 2.760 182 V HA 0.566 4.690 4.120 0.006 0.000 0.309 182 V C -0.456 175.576 176.094 -0.103 0.000 1.077 182 V CA -0.612 61.561 62.300 -0.211 0.000 0.910 182 V CB 2.023 33.628 31.823 -0.364 0.000 1.008 182 V HN 0.636 nan 8.190 nan 0.000 0.424 183 T N 3.468 118.126 114.554 0.173 0.000 2.807 183 T HA 0.717 5.071 4.350 0.006 0.000 0.279 183 T C -0.563 174.437 174.700 0.499 0.000 0.993 183 T CA -0.487 61.801 62.100 0.314 0.000 0.970 183 T CB 1.763 70.818 68.868 0.311 0.000 0.950 183 T HN 0.412 nan 8.240 nan 0.000 0.441 184 V N 3.814 124.012 119.914 0.473 0.000 2.604 184 V HA 0.844 4.967 4.120 0.006 0.000 0.305 184 V C -0.823 175.578 176.094 0.511 0.000 1.043 184 V CA -0.946 61.581 62.300 0.379 0.000 0.888 184 V CB 1.340 33.294 31.823 0.218 0.000 0.995 184 V HN 1.071 nan 8.190 nan 0.000 0.429 185 W N 0.000 121.453 121.300 0.256 0.000 2.388 185 W HA 0.000 4.664 4.660 0.006 0.000 0.303 185 W CA 0.000 57.524 57.345 0.298 0.000 1.226 185 W CB 0.000 29.577 29.460 0.195 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535