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 1xyp_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIQPGTGYNN GYFYSYWNDG HGGVTYTNGP GGQFSVNWSN SGNFVGGKGW DATA SEQUENCE QPGTKNKVIN FSGSYNPNGN SYLSVYGWSR NPLIEYYIVE NFGTYNPSTG DATA SEQUENCE ATKLGEVTSD GSVYDIYRTQ RVNQPSIIGT ATFYQYWSVR RNHRSSGSVN DATA SEQUENCE TANHFNAWAQ QGLTLGTMDY QIVAVEGYFS SGSASITVS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.694 174.700 -0.009 0.000 1.109 2 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 2 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 3 I N -0.590 120.002 120.570 0.037 0.000 3.145 3 I HA 0.777 4.947 4.170 0.000 0.000 0.313 3 I C -0.643 175.584 176.117 0.183 0.000 1.122 3 I CA -1.271 60.080 61.300 0.085 0.000 0.987 3 I CB 1.765 39.809 38.000 0.073 0.000 1.236 3 I HN 0.278 nan 8.210 nan 0.000 0.453 4 Q N 1.470 121.364 119.800 0.156 0.000 2.249 4 Q HA 0.512 4.852 4.340 0.000 0.000 0.226 4 Q C -2.415 173.667 176.000 0.137 0.000 0.983 4 Q CA -1.567 54.325 55.803 0.149 0.000 0.930 4 Q CB 0.491 29.253 28.738 0.040 0.000 1.193 4 Q HN 0.449 nan 8.270 nan 0.000 0.508 5 P HA 0.185 nan 4.420 nan 0.000 0.266 5 P C -0.465 176.788 177.300 -0.078 0.000 1.193 5 P CA 0.520 63.424 63.100 -0.326 0.000 0.770 5 P CB 0.400 31.801 31.700 -0.499 0.000 0.836 6 G N 0.200 108.974 108.800 -0.043 0.000 2.324 6 G HA2 0.505 4.465 3.960 0.000 0.000 0.293 6 G HA3 0.505 4.465 3.960 0.000 0.000 0.293 6 G C -1.349 173.488 174.900 -0.106 0.000 1.297 6 G CA -0.227 44.858 45.100 -0.025 0.000 0.853 6 G HN 0.657 nan 8.290 nan 0.000 0.535 7 T N -2.841 111.549 114.554 -0.273 0.000 2.865 7 T HA 1.034 5.384 4.350 0.000 0.000 0.294 7 T C 0.366 174.511 174.700 -0.925 0.000 1.119 7 T CA 0.338 61.992 62.100 -0.744 0.000 1.007 7 T CB 1.920 70.481 68.868 -0.511 0.000 1.225 7 T HN 2.628 nan 8.240 nan 0.000 0.515 8 G N -0.205 107.685 108.800 -1.516 0.000 2.368 8 G HA2 0.418 4.378 3.960 0.000 0.000 0.269 8 G HA3 0.418 4.378 3.960 0.000 0.000 0.269 8 G C -2.423 171.862 174.900 -1.025 0.000 1.291 8 G CA -0.956 43.589 45.100 -0.925 0.000 0.903 8 G HN 0.785 nan 8.290 nan 0.000 0.483 9 Y N 0.762 121.017 120.300 -0.076 0.000 2.409 9 Y HA 0.708 5.258 4.550 0.000 0.000 0.343 9 Y C 0.266 176.341 175.900 0.291 0.000 0.973 9 Y CA -0.833 57.343 58.100 0.127 0.000 1.064 9 Y CB 2.466 40.992 38.460 0.111 0.000 1.207 9 Y HN 0.569 nan 8.280 nan 0.000 0.452 10 N N 2.787 121.758 118.700 0.451 0.000 2.454 10 N HA 0.154 4.894 4.740 0.000 0.000 0.291 10 N C -1.113 174.554 175.510 0.262 0.000 1.079 10 N CA -0.270 52.958 53.050 0.295 0.000 0.893 10 N CB 0.803 39.386 38.487 0.159 0.000 1.512 10 N HN 0.847 nan 8.380 nan 0.000 0.497 11 N N 2.557 121.374 118.700 0.195 0.000 2.708 11 N HA -0.205 4.535 4.740 0.000 0.000 0.249 11 N C 0.850 176.485 175.510 0.209 0.000 1.097 11 N CA 1.717 54.878 53.050 0.185 0.000 0.710 11 N CB -1.360 37.234 38.487 0.178 0.000 1.032 11 N HN 1.039 nan 8.380 nan 0.000 0.551 12 G N -2.604 106.280 108.800 0.140 0.000 2.232 12 G HA2 -0.311 3.649 3.960 0.000 0.000 0.226 12 G HA3 -0.311 3.649 3.960 0.000 0.000 0.226 12 G C -0.274 174.525 174.900 -0.167 0.000 0.996 12 G CA 0.251 45.322 45.100 -0.047 0.000 0.626 12 G HN 0.396 nan 8.290 nan 0.000 0.509 13 Y N -0.240 120.167 120.300 0.178 0.000 2.446 13 Y HA 0.682 5.233 4.550 0.000 0.000 0.338 13 Y C 0.307 176.342 175.900 0.225 0.000 1.055 13 Y CA -1.451 56.725 58.100 0.125 0.000 1.101 13 Y CB 1.183 39.615 38.460 -0.046 0.000 1.221 13 Y HN 0.181 nan 8.280 nan 0.000 0.460 14 F N 4.291 124.308 119.950 0.112 0.000 2.459 14 F HA 0.392 4.919 4.527 0.000 0.000 0.346 14 F C -0.799 174.913 175.800 -0.147 0.000 1.128 14 F CA -0.769 57.058 58.000 -0.288 0.000 1.268 14 F CB 0.222 39.028 39.000 -0.323 0.000 1.161 14 F HN 0.407 nan 8.300 nan 0.000 0.583 15 Y N 1.800 121.370 120.300 -1.216 0.000 2.553 15 Y HA 0.660 5.210 4.550 0.000 0.000 0.347 15 Y C -1.339 173.812 175.900 -1.249 0.000 1.019 15 Y CA -1.520 56.044 58.100 -0.894 0.000 1.032 15 Y CB 1.303 39.526 38.460 -0.395 0.000 1.284 15 Y HN 0.595 nan 8.280 nan 0.000 0.466 16 S N 2.699 118.010 115.700 -0.648 0.000 2.619 16 S HA 0.562 5.032 4.470 0.000 0.000 0.280 16 S C -2.492 171.960 174.600 -0.247 0.000 1.150 16 S CA -0.437 57.441 58.200 -0.536 0.000 0.978 16 S CB 0.771 63.613 63.200 -0.596 0.000 1.041 16 S HN 0.802 nan 8.310 nan 0.000 0.485 17 Y N 4.804 124.898 120.300 -0.343 0.000 2.373 17 Y HA 0.716 5.266 4.550 0.000 0.000 0.336 17 Y C -1.627 174.214 175.900 -0.098 0.000 0.979 17 Y CA -1.463 56.389 58.100 -0.413 0.000 1.080 17 Y CB 1.139 39.090 38.460 -0.849 0.000 1.190 17 Y HN 0.846 nan 8.280 nan 0.000 0.446 18 W N 8.497 129.512 121.300 -0.475 0.000 3.032 18 W HA 0.609 5.269 4.660 0.000 0.000 0.335 18 W C -1.934 174.349 176.519 -0.395 0.000 1.154 18 W CA -0.604 56.468 57.345 -0.455 0.000 1.204 18 W CB 1.449 30.808 29.460 -0.167 0.000 1.416 18 W HN 0.713 nan 8.180 nan 0.000 0.521 19 N N 1.637 119.324 118.700 -1.689 0.000 2.494 19 N HA 0.259 4.999 4.740 0.000 0.000 0.270 19 N C -0.325 174.163 175.510 -1.704 0.000 1.285 19 N CA -0.501 51.664 53.050 -1.476 0.000 0.812 19 N CB 1.446 39.526 38.487 -0.677 0.000 1.557 19 N HN 0.366 nan 8.380 nan 0.000 0.487 20 D N -1.064 118.677 120.400 -1.098 0.000 2.349 20 D HA 0.159 4.800 4.640 0.000 0.000 0.224 20 D C 1.118 177.282 176.300 -0.226 0.000 1.029 20 D CA 0.645 54.356 54.000 -0.482 0.000 0.879 20 D CB -0.673 40.048 40.800 -0.133 0.000 0.906 20 D HN 1.088 nan 8.370 nan 0.000 0.528 21 G N 0.256 108.892 108.800 -0.274 0.000 2.176 21 G HA2 -0.374 3.586 3.960 0.000 0.000 0.253 21 G HA3 -0.374 3.586 3.960 0.000 0.000 0.253 21 G C 0.923 175.776 174.900 -0.078 0.000 0.979 21 G CA 0.405 45.414 45.100 -0.151 0.000 0.641 21 G HN 0.547 nan 8.290 nan 0.000 0.530 22 H N 1.256 120.231 119.070 -0.158 0.000 2.389 22 H HA 0.258 4.814 4.556 0.000 0.000 0.299 22 H C 1.560 176.836 175.328 -0.088 0.000 1.081 22 H CA 2.979 58.960 56.048 -0.112 0.000 1.345 22 H CB -0.014 29.639 29.762 -0.182 0.000 1.393 22 H HN 1.762 nan 8.280 nan 0.000 0.520 23 G N -2.034 106.763 108.800 -0.005 0.000 2.662 23 G HA2 0.147 4.107 3.960 0.000 0.000 0.686 23 G HA3 0.147 4.107 3.960 0.000 0.000 0.686 23 G C 0.588 175.551 174.900 0.105 0.000 1.271 23 G CA 0.190 45.279 45.100 -0.020 0.000 0.816 23 G HN 1.022 nan 8.290 nan 0.000 0.608 24 G N -2.332 106.499 108.800 0.051 0.000 2.132 24 G HA2 0.202 4.162 3.960 0.000 0.000 0.234 24 G HA3 0.202 4.162 3.960 0.000 0.000 0.234 24 G C 0.207 175.144 174.900 0.061 0.000 0.989 24 G CA 0.838 45.986 45.100 0.079 0.000 0.676 24 G HN 2.053 nan 8.290 nan 0.000 0.522 25 V N -0.019 119.885 119.914 -0.016 0.000 2.638 25 V HA 0.774 4.894 4.120 0.000 0.000 0.306 25 V C -0.069 175.976 176.094 -0.082 0.000 1.052 25 V CA -0.487 61.736 62.300 -0.127 0.000 0.885 25 V CB 2.126 33.719 31.823 -0.383 0.000 0.999 25 V HN 0.265 nan 8.190 nan 0.000 0.424 26 T N 4.362 118.858 114.554 -0.097 0.000 2.815 26 T HA 0.490 4.840 4.350 0.000 0.000 0.289 26 T C -1.286 173.315 174.700 -0.164 0.000 1.000 26 T CA -0.269 61.778 62.100 -0.088 0.000 0.958 26 T CB 0.716 69.551 68.868 -0.055 0.000 0.944 26 T HN 0.597 nan 8.240 nan 0.000 0.442 27 Y N 2.781 122.822 120.300 -0.431 0.000 2.335 27 Y HA 0.580 5.130 4.550 0.000 0.000 0.338 27 Y C -0.376 175.315 175.900 -0.349 0.000 0.977 27 Y CA -0.476 57.282 58.100 -0.570 0.000 1.114 27 Y CB 1.313 38.913 38.460 -1.433 0.000 1.182 27 Y HN 0.512 nan 8.280 nan 0.000 0.463 28 T N 6.176 120.296 114.554 -0.724 0.000 2.841 28 T HA 0.264 4.614 4.350 0.000 0.000 0.285 28 T C -0.942 173.426 174.700 -0.554 0.000 0.991 28 T CA -0.953 60.867 62.100 -0.467 0.000 0.966 28 T CB 0.497 69.204 68.868 -0.268 0.000 0.962 28 T HN 0.518 nan 8.240 nan 0.000 0.438 29 N N 1.987 120.474 118.700 -0.356 0.000 2.470 29 N HA 0.461 5.201 4.740 0.000 0.000 0.268 29 N C 0.438 175.856 175.510 -0.154 0.000 1.136 29 N CA 0.137 53.037 53.050 -0.250 0.000 0.961 29 N CB 1.562 39.896 38.487 -0.255 0.000 1.067 29 N HN 0.835 nan 8.380 nan 0.000 0.468 30 G N 1.821 110.560 108.800 -0.103 0.000 2.753 30 G HA2 0.539 4.500 3.960 0.000 0.000 0.285 30 G HA3 0.539 4.500 3.960 0.000 0.000 0.285 30 G C -2.725 172.160 174.900 -0.024 0.000 1.344 30 G CA -1.209 43.849 45.100 -0.070 0.000 1.050 30 G HN 0.286 nan 8.290 nan 0.000 0.532 31 P HA 0.252 nan 4.420 nan 0.000 0.269 31 P C 1.060 178.383 177.300 0.038 0.000 1.209 31 P CA 1.187 64.299 63.100 0.019 0.000 0.776 31 P CB 0.775 32.481 31.700 0.011 0.000 0.876 32 G N 2.754 111.609 108.800 0.093 0.000 2.651 32 G HA2 -0.283 3.677 3.960 0.000 0.000 0.315 32 G HA3 -0.283 3.677 3.960 0.000 0.000 0.315 32 G C 1.006 175.952 174.900 0.077 0.000 1.258 32 G CA 0.319 45.513 45.100 0.157 0.000 1.002 32 G HN 0.783 nan 8.290 nan 0.000 0.551 33 G N 0.386 109.074 108.800 -0.187 0.000 3.383 33 G HA2 0.432 4.392 3.960 0.000 0.000 0.251 33 G HA3 0.432 4.392 3.960 0.000 0.000 0.251 33 G C 0.565 175.340 174.900 -0.209 0.000 1.203 33 G CA 1.091 45.819 45.100 -0.620 0.000 0.852 33 G HN 0.762 nan 8.290 nan 0.000 0.531 34 Q N 0.327 120.081 119.800 -0.075 0.000 2.222 34 Q HA 0.605 4.945 4.340 0.000 0.000 0.252 34 Q C -1.124 174.897 176.000 0.035 0.000 0.926 34 Q CA -0.887 54.888 55.803 -0.047 0.000 0.899 34 Q CB 1.173 29.863 28.738 -0.081 0.000 1.250 34 Q HN 0.225 nan 8.270 nan 0.000 0.441 35 F N -0.847 119.014 119.950 -0.147 0.000 2.631 35 F HA 0.715 5.242 4.527 0.000 0.000 0.308 35 F C -1.472 174.183 175.800 -0.240 0.000 1.097 35 F CA -0.846 56.990 58.000 -0.272 0.000 0.952 35 F CB 1.662 40.501 39.000 -0.268 0.000 1.307 35 F HN 0.279 nan 8.300 nan 0.000 0.450 36 S N 1.393 116.929 115.700 -0.273 0.000 2.536 36 S HA 0.837 5.307 4.470 0.000 0.000 0.287 36 S C -1.332 173.169 174.600 -0.164 0.000 1.101 36 S CA -0.753 57.313 58.200 -0.222 0.000 0.950 36 S CB 2.060 65.153 63.200 -0.178 0.000 1.056 36 S HN 0.646 nan 8.310 nan 0.000 0.481 37 V N 3.076 123.012 119.914 0.036 0.000 2.638 37 V HA 0.561 4.681 4.120 0.000 0.000 0.306 37 V C -0.735 175.540 176.094 0.302 0.000 1.052 37 V CA -0.807 61.572 62.300 0.130 0.000 0.885 37 V CB 1.907 33.892 31.823 0.270 0.000 0.999 37 V HN 0.836 nan 8.190 nan 0.000 0.424 38 N N 3.799 122.624 118.700 0.208 0.000 2.399 38 N HA 0.546 5.286 4.740 0.000 0.000 0.284 38 N C -1.446 174.215 175.510 0.253 0.000 1.025 38 N CA -0.355 52.809 53.050 0.190 0.000 0.885 38 N CB 2.720 41.221 38.487 0.023 0.000 1.339 38 N HN 0.887 nan 8.380 nan 0.000 0.487 39 W N 1.233 122.489 121.300 -0.073 0.000 2.950 39 W HA 0.671 5.331 4.660 0.000 0.000 0.340 39 W C -0.952 175.557 176.519 -0.017 0.000 1.139 39 W CA -0.995 56.300 57.345 -0.083 0.000 1.188 39 W CB 1.270 30.660 29.460 -0.116 0.000 1.426 39 W HN 0.254 nan 8.180 nan 0.000 0.531 40 S N 3.135 118.898 115.700 0.106 0.000 2.750 40 S HA 0.259 4.729 4.470 0.000 0.000 0.276 40 S C -0.562 174.095 174.600 0.094 0.000 1.165 40 S CA -0.616 57.591 58.200 0.012 0.000 1.047 40 S CB -0.134 63.053 63.200 -0.022 0.000 1.056 40 S HN 0.720 nan 8.310 nan 0.000 0.481 41 N N 2.121 120.884 118.700 0.105 0.000 2.714 41 N HA -0.145 4.595 4.740 0.000 0.000 0.253 41 N C 0.164 175.762 175.510 0.147 0.000 1.024 41 N CA 1.333 54.461 53.050 0.130 0.000 0.726 41 N CB -1.607 36.954 38.487 0.123 0.000 0.908 41 N HN 0.874 nan 8.380 nan 0.000 0.542 42 S N -1.512 114.256 115.700 0.113 0.000 2.632 42 S HA 0.758 5.228 4.470 0.000 0.000 0.267 42 S C 1.107 175.259 174.600 -0.746 0.000 1.193 42 S CA 0.094 58.275 58.200 -0.032 0.000 1.003 42 S CB 1.804 65.112 63.200 0.180 0.000 1.073 42 S HN 0.394 nan 8.310 nan 0.000 0.553 43 G N -0.234 108.038 108.800 -0.880 0.000 3.099 43 G HA2 0.338 4.298 3.960 0.000 0.000 0.151 43 G HA3 0.338 4.298 3.960 0.000 0.000 0.151 43 G C -0.813 173.412 174.900 -1.123 0.000 1.265 43 G CA -0.897 43.164 45.100 -1.731 0.000 0.981 43 G HN 0.857 nan 8.290 nan 0.000 0.601 44 N N -0.449 117.845 118.700 -0.676 0.000 2.421 44 N HA 0.540 5.280 4.740 0.000 0.000 0.285 44 N C -1.318 174.144 175.510 -0.080 0.000 1.027 44 N CA -0.507 52.439 53.050 -0.173 0.000 0.918 44 N CB 1.067 39.709 38.487 0.259 0.000 1.152 44 N HN 0.361 nan 8.380 nan 0.000 0.485 45 F N 0.977 120.864 119.950 -0.104 0.000 2.662 45 F HA 0.721 5.248 4.527 0.000 0.000 0.312 45 F C -1.905 173.958 175.800 0.105 0.000 1.113 45 F CA -0.834 57.111 58.000 -0.093 0.000 0.951 45 F CB 1.020 39.919 39.000 -0.168 0.000 1.344 45 F HN 0.016 nan 8.300 nan 0.000 0.462 46 V N 1.199 121.355 119.914 0.403 0.000 2.711 46 V HA 0.876 4.996 4.120 0.000 0.000 0.304 46 V C -0.370 175.923 176.094 0.332 0.000 1.097 46 V CA -0.243 62.188 62.300 0.218 0.000 0.906 46 V CB 1.456 33.344 31.823 0.108 0.000 1.015 46 V HN 1.353 nan 8.190 nan 0.000 0.427 47 G N 1.626 110.576 108.800 0.250 0.000 2.733 47 G HA2 0.893 4.853 3.960 0.000 0.000 0.297 47 G HA3 0.893 4.853 3.960 0.000 0.000 0.297 47 G C -0.562 174.253 174.900 -0.142 0.000 1.422 47 G CA -0.018 45.131 45.100 0.081 0.000 0.942 47 G HN 1.352 nan 8.290 nan 0.000 0.510 48 G N -0.326 108.209 108.800 -0.442 0.000 2.313 48 G HA2 0.525 4.485 3.960 0.000 0.000 0.296 48 G HA3 0.525 4.485 3.960 0.000 0.000 0.296 48 G C -1.647 172.896 174.900 -0.594 0.000 1.356 48 G CA -0.881 43.575 45.100 -1.073 0.000 0.833 48 G HN 0.612 nan 8.290 nan 0.000 0.552 49 K N -0.816 119.294 120.400 -0.483 0.000 2.281 49 K HA 0.834 5.154 4.320 0.000 0.000 0.242 49 K C 0.356 176.897 176.600 -0.098 0.000 0.971 49 K CA -0.007 56.190 56.287 -0.150 0.000 0.834 49 K CB 2.230 34.700 32.500 -0.049 0.000 1.181 49 K HN 1.224 nan 8.250 nan 0.000 0.435 50 G N 0.422 109.143 108.800 -0.131 0.000 2.609 50 G HA2 0.166 4.126 3.960 0.000 0.000 0.082 50 G HA3 0.166 4.126 3.960 0.000 0.000 0.082 50 G C -1.769 172.856 174.900 -0.460 0.000 1.075 50 G CA -0.677 44.169 45.100 -0.425 0.000 1.172 50 G HN 0.482 nan 8.290 nan 0.000 0.532 51 W N -0.154 121.380 121.300 0.389 0.000 2.962 51 W HA 0.738 5.398 4.660 0.000 0.000 0.341 51 W C -0.813 175.712 176.519 0.010 0.000 1.155 51 W CA -0.437 57.066 57.345 0.263 0.000 1.165 51 W CB 2.142 31.726 29.460 0.207 0.000 1.435 51 W HN 0.572 nan 8.180 nan 0.000 0.546 52 Q N 2.709 122.579 119.800 0.116 0.000 2.526 52 Q HA 0.310 4.650 4.340 0.000 0.000 0.238 52 Q C -2.627 173.392 176.000 0.031 0.000 0.866 52 Q CA -1.046 54.624 55.803 -0.221 0.000 0.801 52 Q CB 1.706 29.834 28.738 -1.018 0.000 1.380 52 Q HN 0.124 nan 8.270 nan 0.000 0.446 53 P HA 0.600 nan 4.420 nan 0.000 0.280 53 P C -0.047 177.322 177.300 0.116 0.000 1.272 53 P CA -0.383 62.734 63.100 0.029 0.000 0.819 53 P CB 1.335 33.035 31.700 0.000 0.000 1.122 54 G N -0.237 108.635 108.800 0.120 0.000 2.563 54 G HA2 0.579 4.539 3.960 0.000 0.000 0.283 54 G HA3 0.579 4.539 3.960 0.000 0.000 0.283 54 G C -0.401 174.528 174.900 0.048 0.000 1.309 54 G CA -0.236 44.953 45.100 0.147 0.000 1.022 54 G HN 0.804 nan 8.290 nan 0.000 0.501 55 T N -3.415 111.155 114.554 0.027 0.000 2.887 55 T HA 0.475 4.825 4.350 0.000 0.000 0.292 55 T C 0.304 175.046 174.700 0.070 0.000 1.087 55 T CA -0.871 61.227 62.100 -0.003 0.000 1.009 55 T CB 2.125 70.964 68.868 -0.048 0.000 1.203 55 T HN 0.323 nan 8.240 nan 0.000 0.518 56 K N 0.806 121.223 120.400 0.028 0.000 2.458 56 K HA 0.179 4.499 4.320 0.000 0.000 0.194 56 K C 0.564 177.301 176.600 0.228 0.000 1.024 56 K CA 0.128 56.494 56.287 0.132 0.000 1.108 56 K CB -0.069 32.378 32.500 -0.088 0.000 0.846 56 K HN 0.647 nan 8.250 nan 0.000 0.518 57 N N 0.027 118.776 118.700 0.082 0.000 2.217 57 N HA -0.013 4.727 4.740 0.000 0.000 0.239 57 N C -0.660 174.817 175.510 -0.055 0.000 1.330 57 N CA -0.450 52.598 53.050 -0.003 0.000 0.838 57 N CB 0.081 38.555 38.487 -0.022 0.000 1.287 57 N HN -0.119 nan 8.380 nan 0.000 0.498 58 K N 0.776 121.137 120.400 -0.065 0.000 2.401 58 K HA 0.273 4.593 4.320 0.000 0.000 0.278 58 K C -0.810 175.719 176.600 -0.119 0.000 1.018 58 K CA -0.247 55.951 56.287 -0.148 0.000 0.981 58 K CB 0.758 33.107 32.500 -0.251 0.000 0.933 58 K HN -0.061 nan 8.250 nan 0.000 0.477 59 V N 6.882 126.735 119.914 -0.101 0.000 2.328 59 V HA 0.294 4.414 4.120 0.000 0.000 0.278 59 V C -0.083 176.019 176.094 0.014 0.000 1.021 59 V CA -0.634 61.648 62.300 -0.031 0.000 0.838 59 V CB 0.831 32.648 31.823 -0.010 0.000 0.999 59 V HN 0.658 nan 8.190 nan 0.000 0.447 60 I N 5.538 126.164 120.570 0.093 0.000 2.353 60 I HA 0.425 4.595 4.170 0.000 0.000 0.293 60 I C -0.014 176.309 176.117 0.343 0.000 0.992 60 I CA -0.335 61.114 61.300 0.247 0.000 1.268 60 I CB 1.197 39.385 38.000 0.314 0.000 1.387 60 I HN 0.528 nan 8.210 nan 0.000 0.478 61 N N 7.017 125.945 118.700 0.380 0.000 2.362 61 N HA 0.595 5.335 4.740 0.000 0.000 0.298 61 N C -1.073 174.684 175.510 0.411 0.000 1.048 61 N CA -0.321 52.917 53.050 0.314 0.000 0.858 61 N CB 2.327 40.934 38.487 0.199 0.000 1.218 61 N HN 0.422 nan 8.380 nan 0.000 0.488 62 F N -1.078 118.956 119.950 0.139 0.000 2.631 62 F HA 0.762 5.289 4.527 0.000 0.000 0.308 62 F C -0.575 175.271 175.800 0.078 0.000 1.097 62 F CA -1.103 56.965 58.000 0.114 0.000 0.952 62 F CB 1.303 40.385 39.000 0.137 0.000 1.307 62 F HN 0.397 nan 8.300 nan 0.000 0.450 63 S N 0.661 116.383 115.700 0.037 0.000 2.565 63 S HA 0.993 5.463 4.470 0.000 0.000 0.269 63 S C -0.659 173.957 174.600 0.027 0.000 1.153 63 S CA -0.225 57.938 58.200 -0.061 0.000 0.835 63 S CB 1.283 64.438 63.200 -0.074 0.000 1.122 63 S HN 2.592 nan 8.310 nan 0.000 0.462 64 G N 0.741 109.556 108.800 0.024 0.000 2.340 64 G HA2 0.429 4.389 3.960 0.000 0.000 0.282 64 G HA3 0.429 4.389 3.960 0.000 0.000 0.282 64 G C -0.872 174.069 174.900 0.069 0.000 1.312 64 G CA -0.177 44.939 45.100 0.027 0.000 0.942 64 G HN 2.016 nan 8.290 nan 0.000 0.495 65 S N -1.060 114.680 115.700 0.066 0.000 2.451 65 S HA 0.704 5.175 4.470 0.000 0.000 0.301 65 S C -1.101 173.620 174.600 0.202 0.000 1.116 65 S CA -0.603 57.659 58.200 0.103 0.000 1.093 65 S CB 1.907 65.134 63.200 0.045 0.000 1.017 65 S HN 1.718 nan 8.310 nan 0.000 0.482 66 Y N 2.498 122.851 120.300 0.089 0.000 2.327 66 Y HA 0.500 5.050 4.550 0.000 0.000 0.325 66 Y C -1.390 174.582 175.900 0.119 0.000 0.999 66 Y CA -1.333 56.852 58.100 0.141 0.000 1.195 66 Y CB 1.190 39.760 38.460 0.182 0.000 1.132 66 Y HN 0.883 nan 8.280 nan 0.000 0.455 67 N N 8.151 126.689 118.700 -0.271 0.000 2.790 67 N HA 0.283 5.023 4.740 0.000 0.000 0.256 67 N C -3.047 172.225 175.510 -0.397 0.000 1.409 67 N CA -1.377 51.492 53.050 -0.301 0.000 0.799 67 N CB 1.212 39.599 38.487 -0.166 0.000 1.170 67 N HN 0.336 nan 8.380 nan 0.000 0.507 68 P HA 0.121 nan 4.420 nan 0.000 0.278 68 P C -0.816 176.397 177.300 -0.145 0.000 1.238 68 P CA -0.226 62.733 63.100 -0.235 0.000 0.794 68 P CB 1.060 32.676 31.700 -0.140 0.000 0.955 69 N N 1.259 119.889 118.700 -0.116 0.000 2.841 69 N HA 0.451 5.191 4.740 0.000 0.000 0.257 69 N C 0.017 175.547 175.510 0.034 0.000 1.396 69 N CA 0.048 53.054 53.050 -0.074 0.000 0.823 69 N CB 0.038 38.429 38.487 -0.160 0.000 1.162 69 N HN 0.793 nan 8.380 nan 0.000 0.503 70 G N 1.518 110.384 108.800 0.109 0.000 2.297 70 G HA2 -0.159 3.801 3.960 0.000 0.000 0.209 70 G HA3 -0.159 3.801 3.960 0.000 0.000 0.209 70 G C -1.135 173.914 174.900 0.248 0.000 1.267 70 G CA -1.005 44.197 45.100 0.169 0.000 1.127 70 G HN 0.558 nan 8.290 nan 0.000 0.498 71 N N 0.578 119.438 118.700 0.266 0.000 2.416 71 N HA 0.470 5.210 4.740 0.000 0.000 0.265 71 N C -0.263 175.371 175.510 0.208 0.000 1.195 71 N CA 0.849 54.068 53.050 0.281 0.000 0.943 71 N CB 0.391 39.040 38.487 0.270 0.000 1.115 71 N HN 0.862 nan 8.380 nan 0.000 0.481 72 S N 2.906 118.715 115.700 0.181 0.000 2.578 72 S HA 0.471 4.941 4.470 0.000 0.000 0.272 72 S C -2.089 172.631 174.600 0.199 0.000 1.145 72 S CA -0.655 57.564 58.200 0.032 0.000 0.835 72 S CB 0.513 63.960 63.200 0.411 0.000 1.104 72 S HN 0.479 nan 8.310 nan 0.000 0.458 73 Y N 1.070 121.571 120.300 0.336 0.000 2.562 73 Y HA 0.803 5.353 4.550 0.000 0.000 0.345 73 Y C -0.893 175.058 175.900 0.084 0.000 1.045 73 Y CA -1.264 57.007 58.100 0.286 0.000 1.028 73 Y CB 1.130 39.735 38.460 0.241 0.000 1.297 73 Y HN 0.571 nan 8.280 nan 0.000 0.463 74 L N 2.785 124.039 121.223 0.050 0.000 2.343 74 L HA 0.890 5.230 4.340 0.000 0.000 0.278 74 L C -0.778 176.080 176.870 -0.019 0.000 0.996 74 L CA -0.236 54.482 54.840 -0.202 0.000 0.831 74 L CB 0.961 42.589 42.059 -0.719 0.000 1.232 74 L HN 0.826 nan 8.230 nan 0.000 0.413 75 S N 2.705 118.430 115.700 0.041 0.000 2.625 75 S HA 0.677 5.147 4.470 0.000 0.000 0.271 75 S C -1.025 173.609 174.600 0.057 0.000 1.161 75 S CA -0.950 57.297 58.200 0.077 0.000 0.820 75 S CB 1.338 64.705 63.200 0.279 0.000 1.137 75 S HN 0.298 nan 8.310 nan 0.000 0.470 76 V N 2.362 122.321 119.914 0.076 0.000 2.461 76 V HA 0.471 4.591 4.120 0.000 0.000 0.275 76 V C -1.030 175.166 176.094 0.171 0.000 1.047 76 V CA -0.095 62.285 62.300 0.133 0.000 0.955 76 V CB 0.292 32.193 31.823 0.129 0.000 0.988 76 V HN 0.803 nan 8.190 nan 0.000 0.471 77 Y N 3.997 124.258 120.300 -0.064 0.000 2.442 77 Y HA 0.834 5.384 4.550 0.000 0.000 0.344 77 Y C 0.114 175.748 175.900 -0.444 0.000 0.976 77 Y CA -0.161 57.703 58.100 -0.393 0.000 1.040 77 Y CB 2.131 40.349 38.460 -0.403 0.000 1.228 77 Y HN 0.759 nan 8.280 nan 0.000 0.451 78 G N 2.434 110.173 108.800 -1.769 0.000 2.489 78 G HA2 0.442 4.402 3.960 0.000 0.000 0.305 78 G HA3 0.442 4.402 3.960 0.000 0.000 0.305 78 G C -2.500 171.354 174.900 -1.743 0.000 1.311 78 G CA -0.889 43.297 45.100 -1.523 0.000 0.813 78 G HN 0.589 nan 8.290 nan 0.000 0.480 79 W N -0.736 119.948 121.300 -1.026 0.000 3.029 79 W HA 0.757 5.417 4.660 0.000 0.000 0.339 79 W C 0.127 176.473 176.519 -0.289 0.000 1.198 79 W CA -0.581 56.367 57.345 -0.662 0.000 1.148 79 W CB 2.473 31.475 29.460 -0.763 0.000 1.451 79 W HN 0.723 nan 8.180 nan 0.000 0.564 80 S N 0.995 116.750 115.700 0.092 0.000 2.570 80 S HA 0.811 5.281 4.470 0.000 0.000 0.286 80 S C -1.091 173.520 174.600 0.018 0.000 1.099 80 S CA -0.815 57.399 58.200 0.024 0.000 0.913 80 S CB 1.187 64.384 63.200 -0.004 0.000 1.085 80 S HN 0.495 nan 8.310 nan 0.000 0.480 81 R N 1.924 122.409 120.500 -0.025 0.000 2.740 81 R HA 0.507 4.847 4.340 0.000 0.000 0.282 81 R C -0.782 175.506 176.300 -0.021 0.000 0.969 81 R CA -0.902 55.179 56.100 -0.030 0.000 0.918 81 R CB 0.948 31.211 30.300 -0.062 0.000 1.175 81 R HN 0.818 nan 8.270 nan 0.000 0.464 82 N N 1.466 120.162 118.700 -0.006 0.000 2.642 82 N HA -0.111 4.629 4.740 0.000 0.000 0.269 82 N C -2.480 173.028 175.510 -0.003 0.000 1.073 82 N CA 0.554 53.603 53.050 -0.001 0.000 0.748 82 N CB -1.008 37.471 38.487 -0.014 0.000 0.894 82 N HN 0.500 nan 8.380 nan 0.000 0.548 83 P HA 0.184 nan 4.420 nan 0.000 0.276 83 P C 0.118 177.457 177.300 0.066 0.000 1.244 83 P CA -0.791 62.343 63.100 0.055 0.000 0.801 83 P CB 0.957 32.710 31.700 0.088 0.000 1.006 84 L N 3.322 124.604 121.223 0.098 0.000 2.369 84 L HA 0.282 4.622 4.340 0.000 0.000 0.279 84 L C -0.552 176.428 176.870 0.184 0.000 1.108 84 L CA 0.356 55.262 54.840 0.111 0.000 0.852 84 L CB -0.769 41.349 42.059 0.098 0.000 1.169 84 L HN 0.180 nan 8.230 nan 0.000 0.452 85 I N 4.781 125.433 120.570 0.136 0.000 2.619 85 I HA 0.365 4.535 4.170 0.000 0.000 0.292 85 I C -0.449 175.534 176.117 -0.223 0.000 1.100 85 I CA -0.488 60.872 61.300 0.100 0.000 1.043 85 I CB 2.009 40.072 38.000 0.104 0.000 1.239 85 I HN 0.604 nan 8.210 nan 0.000 0.420 86 E N 6.270 126.178 120.200 -0.486 0.000 2.158 86 E HA 0.525 4.875 4.350 0.000 0.000 0.271 86 E C -1.837 174.388 176.600 -0.625 0.000 0.911 86 E CA -0.444 55.203 56.400 -1.255 0.000 0.767 86 E CB 1.698 30.521 29.700 -1.462 0.000 1.120 86 E HN 0.467 nan 8.360 nan 0.000 0.405 87 Y N 2.015 121.896 120.300 -0.699 0.000 2.576 87 Y HA 0.642 5.192 4.550 0.000 0.000 0.346 87 Y C -1.909 173.792 175.900 -0.332 0.000 1.018 87 Y CA -1.225 56.634 58.100 -0.402 0.000 1.050 87 Y CB 1.027 39.393 38.460 -0.156 0.000 1.280 87 Y HN 0.329 nan 8.280 nan 0.000 0.474 88 Y N 2.305 122.535 120.300 -0.116 0.000 2.421 88 Y HA 0.612 5.162 4.550 0.000 0.000 0.339 88 Y C -0.900 175.167 175.900 0.277 0.000 0.996 88 Y CA -1.268 56.816 58.100 -0.026 0.000 1.046 88 Y CB 2.291 40.467 38.460 -0.473 0.000 1.226 88 Y HN 0.632 nan 8.280 nan 0.000 0.445 89 I N 4.440 125.249 120.570 0.398 0.000 2.502 89 I HA 0.266 4.436 4.170 0.000 0.000 0.276 89 I C -0.925 175.353 176.117 0.269 0.000 1.057 89 I CA -0.698 60.733 61.300 0.218 0.000 1.163 89 I CB 0.792 38.706 38.000 -0.143 0.000 1.288 89 I HN 0.268 nan 8.210 nan 0.000 0.479 90 V N 6.212 126.357 119.914 0.385 0.000 2.415 90 V HA 0.095 4.215 4.120 0.000 0.000 0.267 90 V C 1.194 177.460 176.094 0.286 0.000 1.042 90 V CA -0.040 62.458 62.300 0.330 0.000 1.000 90 V CB 0.656 32.675 31.823 0.327 0.000 1.015 90 V HN 0.634 nan 8.190 nan 0.000 0.478 91 E N 2.901 123.206 120.200 0.174 0.000 2.340 91 E HA 0.128 4.478 4.350 0.000 0.000 0.194 91 E C 0.461 177.088 176.600 0.044 0.000 0.996 91 E CA 0.303 56.798 56.400 0.157 0.000 0.869 91 E CB 0.348 30.135 29.700 0.144 0.000 0.835 91 E HN 0.679 nan 8.360 nan 0.000 0.493 92 N N -0.597 118.084 118.700 -0.032 0.000 2.935 92 N HA 0.222 4.962 4.740 0.000 0.000 0.248 92 N C -1.750 173.805 175.510 0.075 0.000 1.276 92 N CA -0.501 52.429 53.050 -0.200 0.000 0.906 92 N CB 1.331 39.836 38.487 0.029 0.000 1.564 92 N HN -0.097 nan 8.380 nan 0.000 0.500 93 F N -1.174 118.787 119.950 0.018 0.000 2.711 93 F HA 0.812 5.339 4.527 -0.000 0.000 0.313 93 F C 0.611 176.617 175.800 0.343 0.000 1.141 93 F CA -0.643 57.537 58.000 0.299 0.000 0.941 93 F CB 0.507 39.659 39.000 0.254 0.000 1.349 93 F HN 0.388 nan 8.300 nan 0.000 0.464 94 G N 0.107 109.311 108.800 0.673 0.000 3.311 94 G HA2 0.310 4.270 3.960 0.000 0.000 0.169 94 G HA3 0.310 4.270 3.960 0.000 0.000 0.169 94 G C 0.799 175.993 174.900 0.490 0.000 1.852 94 G CA 0.356 45.721 45.100 0.442 0.000 1.010 94 G HN 1.056 nan 8.290 nan 0.000 0.530 95 T N -3.206 111.583 114.554 0.391 0.000 3.055 95 T HA 0.080 4.430 4.350 0.000 0.000 0.265 95 T C 0.412 175.350 174.700 0.396 0.000 1.111 95 T CA 0.630 62.936 62.100 0.343 0.000 1.118 95 T CB -0.179 68.839 68.868 0.250 0.000 0.909 95 T HN 0.225 nan 8.240 nan 0.000 0.501 96 Y N 2.348 122.805 120.300 0.262 0.000 2.341 96 Y HA 0.529 5.079 4.550 0.000 0.000 0.338 96 Y C -0.493 175.299 175.900 -0.179 0.000 0.965 96 Y CA -2.268 55.887 58.100 0.091 0.000 1.108 96 Y CB 1.090 39.605 38.460 0.091 0.000 1.180 96 Y HN -0.048 nan 8.280 nan 0.000 0.458 97 N N 8.349 126.487 118.700 -0.937 0.000 2.420 97 N HA 0.134 4.874 4.740 0.000 0.000 0.262 97 N C -1.904 172.713 175.510 -1.489 0.000 1.144 97 N CA -1.938 50.275 53.050 -1.396 0.000 0.952 97 N CB 1.410 39.373 38.487 -0.873 0.000 1.081 97 N HN 0.487 nan 8.380 nan 0.000 0.480 98 P HA -0.121 nan 4.420 nan 0.000 0.222 98 P C 0.774 177.137 177.300 -1.561 0.000 1.147 98 P CA 0.957 63.280 63.100 -1.296 0.000 0.790 98 P CB 0.141 30.820 31.700 -1.703 0.000 0.780 99 S N -2.060 112.737 115.700 -1.506 0.000 2.603 99 S HA 0.014 4.484 4.470 0.000 0.000 0.220 99 S C 0.817 174.733 174.600 -1.140 0.000 0.967 99 S CA -0.111 57.125 58.200 -1.607 0.000 0.920 99 S CB -1.534 60.498 63.200 -1.947 0.000 0.773 99 S HN 0.024 nan 8.310 nan 0.000 0.529 100 T N 2.636 116.644 114.554 -0.911 0.000 2.831 100 T HA 0.440 4.790 4.350 0.000 0.000 0.291 100 T C 1.439 175.906 174.700 -0.388 0.000 0.981 100 T CA 0.869 62.626 62.100 -0.572 0.000 1.174 100 T CB 0.242 68.787 68.868 -0.538 0.000 0.929 100 T HN 0.866 nan 8.240 nan 0.000 0.532 101 G N 2.177 110.813 108.800 -0.273 0.000 2.241 101 G HA2 -0.114 3.846 3.960 0.000 0.000 0.244 101 G HA3 -0.114 3.846 3.960 0.000 0.000 0.244 101 G C 0.322 175.117 174.900 -0.175 0.000 0.998 101 G CA -0.023 44.970 45.100 -0.179 0.000 0.621 101 G HN 1.150 nan 8.290 nan 0.000 0.519 102 A N 0.115 122.768 122.820 -0.278 0.000 2.287 102 A HA 0.730 5.050 4.320 0.000 0.000 0.273 102 A C 0.567 178.150 177.584 -0.002 0.000 1.091 102 A CA 0.911 52.839 52.037 -0.181 0.000 0.817 102 A CB 0.499 19.290 19.000 -0.349 0.000 1.069 102 A HN 0.748 nan 8.150 nan 0.000 0.492 103 T N 1.826 116.414 114.554 0.057 0.000 2.749 103 T HA 0.290 4.640 4.350 0.000 0.000 0.295 103 T C 0.162 174.930 174.700 0.113 0.000 0.936 103 T CA -0.208 61.937 62.100 0.075 0.000 1.060 103 T CB 0.413 69.285 68.868 0.007 0.000 0.904 103 T HN 0.591 nan 8.240 nan 0.000 0.500 104 K N 3.660 124.097 120.400 0.062 0.000 2.339 104 K HA 0.248 4.568 4.320 0.000 0.000 0.286 104 K C 0.534 177.037 176.600 -0.161 0.000 1.050 104 K CA -0.314 55.820 56.287 -0.254 0.000 0.956 104 K CB 0.268 32.582 32.500 -0.310 0.000 0.990 104 K HN 0.566 nan 8.250 nan 0.000 0.475 105 L N 2.764 123.885 121.223 -0.170 0.000 2.470 105 L HA 0.325 4.665 4.340 0.000 0.000 0.219 105 L C 1.131 177.974 176.870 -0.045 0.000 1.071 105 L CA 0.229 55.030 54.840 -0.065 0.000 0.850 105 L CB 0.356 42.413 42.059 -0.003 0.000 1.040 105 L HN 0.955 nan 8.230 nan 0.000 0.475 106 G N -0.249 108.504 108.800 -0.078 0.000 2.360 106 G HA2 0.289 4.249 3.960 0.000 0.000 0.276 106 G HA3 0.289 4.249 3.960 0.000 0.000 0.276 106 G C -1.790 173.097 174.900 -0.021 0.000 1.256 106 G CA -0.641 44.439 45.100 -0.032 0.000 0.890 106 G HN 0.016 nan 8.290 nan 0.000 0.486 107 E N -1.637 118.579 120.200 0.027 0.000 2.383 107 E HA 0.628 4.978 4.350 0.000 0.000 0.275 107 E C -1.602 175.042 176.600 0.073 0.000 0.918 107 E CA -0.893 55.546 56.400 0.066 0.000 0.764 107 E CB 3.357 33.087 29.700 0.050 0.000 1.252 107 E HN 0.651 nan 8.360 nan 0.000 0.449 108 V N 1.159 121.137 119.914 0.107 0.000 2.888 108 V HA 0.480 4.600 4.120 0.000 0.000 0.309 108 V C -1.351 174.799 176.094 0.093 0.000 1.114 108 V CA -0.281 62.043 62.300 0.040 0.000 0.940 108 V CB 2.474 34.257 31.823 -0.068 0.000 1.021 108 V HN 0.761 nan 8.190 nan 0.000 0.426 109 T N 4.448 119.026 114.554 0.040 0.000 2.767 109 T HA 0.665 5.015 4.350 0.000 0.000 0.284 109 T C -0.567 174.150 174.700 0.027 0.000 0.973 109 T CA -0.170 61.980 62.100 0.084 0.000 0.996 109 T CB 1.140 70.038 68.868 0.050 0.000 0.927 109 T HN 0.826 nan 8.240 nan 0.000 0.456 110 S N 2.475 118.249 115.700 0.124 0.000 2.543 110 S HA 0.364 4.834 4.470 0.000 0.000 0.273 110 S C -1.175 173.543 174.600 0.197 0.000 1.152 110 S CA -0.694 57.523 58.200 0.028 0.000 0.910 110 S CB 0.823 63.850 63.200 -0.288 0.000 1.105 110 S HN 0.798 nan 8.310 nan 0.000 0.465 111 D N 2.740 123.207 120.400 0.111 0.000 2.708 111 D HA -0.173 4.467 4.640 0.000 0.000 0.236 111 D C 0.889 177.283 176.300 0.157 0.000 1.146 111 D CA 1.838 55.924 54.000 0.143 0.000 0.662 111 D CB -1.488 39.429 40.800 0.197 0.000 1.059 111 D HN 1.587 nan 8.370 nan 0.000 0.428 112 G N -1.036 107.833 108.800 0.116 0.000 2.143 112 G HA2 -0.228 3.732 3.960 0.000 0.000 0.249 112 G HA3 -0.228 3.732 3.960 0.000 0.000 0.249 112 G C 0.156 175.110 174.900 0.091 0.000 0.981 112 G CA 0.826 45.980 45.100 0.090 0.000 0.665 112 G HN 1.018 nan 8.290 nan 0.000 0.528 113 S N -1.957 113.821 115.700 0.131 0.000 2.547 113 S HA 0.637 5.107 4.470 0.000 0.000 0.270 113 S C -0.222 174.452 174.600 0.125 0.000 1.150 113 S CA 0.056 58.297 58.200 0.067 0.000 0.850 113 S CB 1.949 65.123 63.200 -0.044 0.000 1.118 113 S HN 1.001 nan 8.310 nan 0.000 0.461 114 V N 3.670 123.621 119.914 0.062 0.000 2.649 114 V HA 0.459 4.579 4.120 0.000 0.000 0.292 114 V C -1.109 175.048 176.094 0.105 0.000 1.055 114 V CA 0.010 62.387 62.300 0.128 0.000 1.023 114 V CB 0.680 32.549 31.823 0.077 0.000 0.992 114 V HN 0.816 nan 8.190 nan 0.000 0.480 115 Y N 1.373 121.757 120.300 0.141 0.000 2.409 115 Y HA 0.433 4.983 4.550 0.000 0.000 0.343 115 Y C 0.173 176.177 175.900 0.173 0.000 0.973 115 Y CA -1.108 57.118 58.100 0.211 0.000 1.064 115 Y CB 1.559 40.200 38.460 0.303 0.000 1.207 115 Y HN 0.577 nan 8.280 nan 0.000 0.452 116 D N 3.793 124.390 120.400 0.330 0.000 2.177 116 D HA 0.394 5.034 4.640 0.000 0.000 0.247 116 D C -0.464 175.920 176.300 0.141 0.000 1.063 116 D CA -0.049 54.031 54.000 0.133 0.000 0.867 116 D CB 2.001 42.861 40.800 0.099 0.000 1.168 116 D HN 0.401 nan 8.370 nan 0.000 0.445 117 I N 2.363 122.897 120.570 -0.060 0.000 2.359 117 I HA 0.284 4.454 4.170 0.000 0.000 0.294 117 I C -0.667 175.282 176.117 -0.279 0.000 0.987 117 I CA -0.558 60.803 61.300 0.103 0.000 1.225 117 I CB 0.696 38.855 38.000 0.265 0.000 1.366 117 I HN 0.241 nan 8.210 nan 0.000 0.466 118 Y N 4.133 124.524 120.300 0.151 0.000 2.638 118 Y HA 0.721 5.271 4.550 0.000 0.000 0.339 118 Y C -0.340 175.525 175.900 -0.059 0.000 1.084 118 Y CA -1.120 56.987 58.100 0.013 0.000 1.068 118 Y CB 1.881 40.291 38.460 -0.084 0.000 1.294 118 Y HN 0.497 nan 8.280 nan 0.000 0.480 119 R N -0.197 120.312 120.500 0.015 0.000 2.604 119 R HA 0.814 5.154 4.340 0.000 0.000 0.270 119 R C -1.987 174.277 176.300 -0.060 0.000 1.052 119 R CA -0.637 55.321 56.100 -0.237 0.000 0.902 119 R CB 2.319 32.145 30.300 -0.791 0.000 1.233 119 R HN 0.700 nan 8.270 nan 0.000 0.455 120 T N 0.713 115.283 114.554 0.027 0.000 2.923 120 T HA 0.233 4.583 4.350 0.000 0.000 0.311 120 T C -1.662 173.103 174.700 0.109 0.000 1.183 120 T CA -0.594 61.552 62.100 0.078 0.000 1.020 120 T CB 1.999 70.896 68.868 0.049 0.000 1.165 120 T HN 0.646 nan 8.240 nan 0.000 0.482 121 Q N 2.800 122.607 119.800 0.011 0.000 2.257 121 Q HA 0.472 4.812 4.340 0.000 0.000 0.255 121 Q C -0.558 175.258 176.000 -0.307 0.000 0.920 121 Q CA -0.795 54.837 55.803 -0.285 0.000 0.927 121 Q CB 0.668 29.149 28.738 -0.428 0.000 1.229 121 Q HN 0.463 nan 8.270 nan 0.000 0.433 122 R N 2.946 123.137 120.500 -0.514 0.000 2.229 122 R HA 0.342 4.682 4.340 0.000 0.000 0.332 122 R C -1.059 174.906 176.300 -0.559 0.000 0.989 122 R CA -0.519 55.240 56.100 -0.568 0.000 0.842 122 R CB 1.243 30.991 30.300 -0.919 0.000 1.119 122 R HN 0.388 nan 8.270 nan 0.000 0.456 123 V N 4.459 124.187 119.914 -0.309 0.000 2.370 123 V HA 0.095 4.215 4.120 0.000 0.000 0.279 123 V C 0.516 176.533 176.094 -0.130 0.000 1.029 123 V CA -0.838 61.336 62.300 -0.210 0.000 0.870 123 V CB 0.974 32.712 31.823 -0.141 0.000 0.984 123 V HN 0.830 nan 8.190 nan 0.000 0.451 124 N N 3.481 122.130 118.700 -0.085 0.000 2.725 124 N HA -0.156 4.584 4.740 0.000 0.000 0.251 124 N C -0.055 175.467 175.510 0.020 0.000 1.031 124 N CA 0.710 53.754 53.050 -0.011 0.000 0.720 124 N CB -0.355 38.128 38.487 -0.008 0.000 0.930 124 N HN 0.710 nan 8.380 nan 0.000 0.543 125 Q N -0.553 119.275 119.800 0.046 0.000 2.248 125 Q HA 0.542 4.882 4.340 0.000 0.000 0.263 125 Q C -2.196 173.966 176.000 0.271 0.000 1.007 125 Q CA -1.710 54.170 55.803 0.128 0.000 0.877 125 Q CB 0.934 29.714 28.738 0.070 0.000 1.315 125 Q HN 0.047 nan 8.270 nan 0.000 0.454 126 P HA 0.043 nan 4.420 nan 0.000 0.269 126 P C -0.615 176.779 177.300 0.156 0.000 1.209 126 P CA 0.348 63.517 63.100 0.115 0.000 0.776 126 P CB 0.739 32.451 31.700 0.020 0.000 0.876 127 S N 1.088 116.729 115.700 -0.097 0.000 2.672 127 S HA 0.336 4.807 4.470 0.000 0.000 0.271 127 S C 0.895 175.072 174.600 -0.705 0.000 1.171 127 S CA -0.786 57.103 58.200 -0.518 0.000 0.817 127 S CB 0.197 63.081 63.200 -0.527 0.000 1.150 127 S HN 0.370 nan 8.310 nan 0.000 0.478 128 I N -0.412 119.425 120.570 -1.222 0.000 3.083 128 I HA 0.166 4.336 4.170 0.000 0.000 0.273 128 I C 1.293 177.133 176.117 -0.462 0.000 1.297 128 I CA 1.068 61.874 61.300 -0.824 0.000 1.452 128 I CB -0.790 36.609 38.000 -1.001 0.000 1.078 128 I HN 0.657 nan 8.210 nan 0.000 0.484 129 I N -1.490 118.846 120.570 -0.389 0.000 3.947 129 I HA 0.750 4.920 4.170 0.000 0.000 0.327 129 I C 0.620 176.649 176.117 -0.145 0.000 1.519 129 I CA -0.211 60.957 61.300 -0.221 0.000 1.122 129 I CB 0.155 38.050 38.000 -0.175 0.000 1.146 129 I HN 0.216 nan 8.210 nan 0.000 0.442 130 G N 1.260 109.968 108.800 -0.153 0.000 2.549 130 G HA2 -0.175 3.785 3.960 0.000 0.000 0.404 130 G HA3 -0.175 3.785 3.960 0.000 0.000 0.404 130 G C -0.287 174.595 174.900 -0.029 0.000 1.292 130 G CA -0.333 44.721 45.100 -0.078 0.000 0.935 130 G HN 0.343 nan 8.290 nan 0.000 0.512 131 T N 0.260 114.821 114.554 0.012 0.000 2.867 131 T HA 0.658 5.008 4.350 0.000 0.000 0.297 131 T C 0.598 175.347 174.700 0.082 0.000 0.989 131 T CA 1.749 63.885 62.100 0.060 0.000 1.159 131 T CB -0.315 68.581 68.868 0.047 0.000 0.928 131 T HN 2.303 nan 8.240 nan 0.000 0.538 132 A N 3.983 126.905 122.820 0.170 0.000 2.557 132 A HA 0.714 5.034 4.320 0.000 0.000 0.292 132 A C -0.460 177.263 177.584 0.233 0.000 1.139 132 A CA -0.853 51.301 52.037 0.195 0.000 0.665 132 A CB 1.468 20.594 19.000 0.211 0.000 1.285 132 A HN 0.663 nan 8.150 nan 0.000 0.433 133 T N 1.464 116.114 114.554 0.160 0.000 2.792 133 T HA 0.705 5.055 4.350 0.000 0.000 0.280 133 T C -1.034 173.710 174.700 0.074 0.000 0.990 133 T CA 0.079 62.158 62.100 -0.034 0.000 0.960 133 T CB -0.010 68.803 68.868 -0.092 0.000 0.939 133 T HN 0.992 nan 8.240 nan 0.000 0.439 134 F N 0.410 120.298 119.950 -0.102 0.000 2.711 134 F HA 0.719 5.246 4.527 0.000 0.000 0.313 134 F C -1.743 173.934 175.800 -0.204 0.000 1.141 134 F CA -1.840 56.106 58.000 -0.091 0.000 0.941 134 F CB 0.787 39.831 39.000 0.073 0.000 1.349 134 F HN 0.295 nan 8.300 nan 0.000 0.464 135 Y N 1.202 121.640 120.300 0.230 0.000 2.320 135 Y HA 0.459 5.009 4.550 0.000 0.000 0.324 135 Y C -0.045 175.955 175.900 0.166 0.000 1.190 135 Y CA -0.406 57.750 58.100 0.093 0.000 1.215 135 Y CB 1.439 39.962 38.460 0.105 0.000 1.221 135 Y HN 0.662 nan 8.280 nan 0.000 0.486 136 Q N 2.807 122.720 119.800 0.188 0.000 2.341 136 Q HA 0.347 4.687 4.340 0.000 0.000 0.268 136 Q C -1.945 173.984 176.000 -0.118 0.000 1.013 136 Q CA -0.654 55.181 55.803 0.054 0.000 0.798 136 Q CB 0.847 29.632 28.738 0.079 0.000 1.253 136 Q HN 0.700 nan 8.270 nan 0.000 0.457 137 Y N 2.251 122.358 120.300 -0.321 0.000 2.361 137 Y HA 0.472 5.022 4.550 0.000 0.000 0.332 137 Y C -0.874 174.718 175.900 -0.514 0.000 1.101 137 Y CA -0.108 57.680 58.100 -0.520 0.000 1.137 137 Y CB 1.129 38.897 38.460 -1.154 0.000 1.207 137 Y HN 0.554 nan 8.280 nan 0.000 0.463 138 W N 0.397 121.647 121.300 -0.084 0.000 2.915 138 W HA 0.663 5.323 4.660 0.000 0.000 0.337 138 W C -0.939 175.852 176.519 0.454 0.000 1.102 138 W CA -0.719 56.739 57.345 0.188 0.000 1.224 138 W CB 2.035 31.549 29.460 0.091 0.000 1.416 138 W HN 0.168 nan 8.180 nan 0.000 0.503 139 S N 1.623 117.817 115.700 0.822 0.000 2.756 139 S HA 0.570 5.040 4.470 0.000 0.000 0.303 139 S C -1.212 173.825 174.600 0.728 0.000 1.135 139 S CA -0.618 58.044 58.200 0.771 0.000 1.066 139 S CB 0.984 64.532 63.200 0.580 0.000 1.008 139 S HN 0.199 nan 8.310 nan 0.000 0.482 140 V N 4.483 124.804 119.914 0.678 0.000 2.347 140 V HA 0.436 4.556 4.120 0.000 0.000 0.280 140 V C 0.513 176.802 176.094 0.326 0.000 1.021 140 V CA -0.854 61.742 62.300 0.493 0.000 0.847 140 V CB 1.186 33.209 31.823 0.333 0.000 0.990 140 V HN 0.742 nan 8.190 nan 0.000 0.444 141 R N 3.680 124.221 120.500 0.069 0.000 2.489 141 R HA 0.187 4.527 4.340 0.000 0.000 0.287 141 R C 1.266 177.547 176.300 -0.032 0.000 1.053 141 R CA -0.001 55.802 56.100 -0.495 0.000 1.036 141 R CB 0.464 30.512 30.300 -0.420 0.000 0.966 141 R HN 0.642 nan 8.270 nan 0.000 0.432 142 R N 2.060 122.501 120.500 -0.100 0.000 2.073 142 R HA -0.020 4.320 4.340 0.000 0.000 0.229 142 R C -0.017 176.273 176.300 -0.017 0.000 1.120 142 R CA 0.902 57.012 56.100 0.016 0.000 0.967 142 R CB 0.020 30.316 30.300 -0.006 0.000 0.862 142 R HN 0.554 nan 8.270 nan 0.000 0.436 143 N N 1.873 120.560 118.700 -0.022 0.000 2.602 143 N HA 0.057 4.797 4.740 0.000 0.000 0.238 143 N C -0.912 174.667 175.510 0.115 0.000 1.084 143 N CA 0.021 53.066 53.050 -0.009 0.000 0.952 143 N CB 0.409 38.893 38.487 -0.005 0.000 1.244 143 N HN 0.094 nan 8.380 nan 0.000 0.512 144 H N 1.616 120.655 119.070 -0.050 0.000 2.972 144 H HA 0.148 4.704 4.556 0.000 0.000 0.343 144 H C 1.041 176.398 175.328 0.048 0.000 1.054 144 H CA 0.377 56.414 56.048 -0.019 0.000 1.412 144 H CB 0.609 30.320 29.762 -0.085 0.000 1.385 144 H HN 0.521 nan 8.280 nan 0.000 0.600 145 R N -0.378 120.261 120.500 0.231 0.000 2.692 145 R HA 0.539 4.879 4.340 0.000 0.000 0.269 145 R C -0.844 175.622 176.300 0.278 0.000 1.030 145 R CA -0.845 55.380 56.100 0.208 0.000 0.882 145 R CB 0.742 31.144 30.300 0.171 0.000 1.250 145 R HN 0.349 nan 8.270 nan 0.000 0.465 146 S N -0.025 115.819 115.700 0.241 0.000 2.730 146 S HA 0.208 4.678 4.470 0.000 0.000 0.244 146 S C -0.457 174.239 174.600 0.161 0.000 1.022 146 S CA -0.152 58.238 58.200 0.318 0.000 1.014 146 S CB 0.635 64.007 63.200 0.287 0.000 0.963 146 S HN 0.579 nan 8.310 nan 0.000 0.540 147 S N 0.150 115.762 115.700 -0.147 0.000 2.535 147 S HA 0.765 5.235 4.470 0.000 0.000 0.272 147 S C -0.462 173.719 174.600 -0.699 0.000 1.149 147 S CA 0.168 58.026 58.200 -0.570 0.000 0.888 147 S CB 1.296 64.363 63.200 -0.222 0.000 1.110 147 S HN 0.629 nan 8.310 nan 0.000 0.463 148 G N 1.537 109.743 108.800 -0.990 0.000 2.345 148 G HA2 0.434 4.394 3.960 0.000 0.000 0.285 148 G HA3 0.434 4.394 3.960 0.000 0.000 0.285 148 G C -1.390 173.356 174.900 -0.257 0.000 1.297 148 G CA 0.080 44.912 45.100 -0.447 0.000 0.875 148 G HN 1.191 nan 8.290 nan 0.000 0.506 149 S N -1.257 114.468 115.700 0.041 0.000 2.532 149 S HA 0.683 5.153 4.470 0.000 0.000 0.299 149 S C -0.846 173.894 174.600 0.234 0.000 1.105 149 S CA -0.490 57.803 58.200 0.155 0.000 1.018 149 S CB 1.549 64.800 63.200 0.085 0.000 1.021 149 S HN 1.184 nan 8.310 nan 0.000 0.483 150 V N 5.440 125.513 119.914 0.264 0.000 2.378 150 V HA 0.442 4.562 4.120 0.000 0.000 0.288 150 V C -0.102 176.035 176.094 0.072 0.000 1.016 150 V CA -1.014 61.404 62.300 0.196 0.000 0.840 150 V CB 1.467 33.409 31.823 0.199 0.000 0.994 150 V HN 0.864 nan 8.190 nan 0.000 0.431 151 N N 3.430 122.136 118.700 0.011 0.000 2.521 151 N HA 0.073 4.813 4.740 0.000 0.000 0.236 151 N C 1.443 176.844 175.510 -0.183 0.000 1.067 151 N CA 0.380 53.381 53.050 -0.081 0.000 0.939 151 N CB 1.529 39.958 38.487 -0.097 0.000 1.201 151 N HN 0.816 nan 8.380 nan 0.000 0.511 152 T N 0.694 115.093 114.554 -0.258 0.000 2.803 152 T HA -0.163 4.187 4.350 0.000 0.000 0.269 152 T C 1.758 175.932 174.700 -0.877 0.000 1.052 152 T CA 1.178 62.908 62.100 -0.617 0.000 1.136 152 T CB -0.241 68.246 68.868 -0.636 0.000 0.864 152 T HN 0.355 nan 8.240 nan 0.000 0.467 153 A N 2.706 125.263 122.820 -0.438 0.000 1.940 153 A HA -0.163 4.157 4.320 0.000 0.000 0.219 153 A C 2.387 179.750 177.584 -0.368 0.000 1.176 153 A CA 1.768 53.635 52.037 -0.283 0.000 0.631 153 A CB -0.841 18.074 19.000 -0.142 0.000 0.814 153 A HN 0.542 nan 8.150 nan 0.000 0.446 154 N N -0.360 118.075 118.700 -0.442 0.000 2.166 154 N HA -0.130 4.610 4.740 0.000 0.000 0.186 154 N C 1.540 176.613 175.510 -0.729 0.000 1.019 154 N CA 1.535 54.275 53.050 -0.517 0.000 0.856 154 N CB -0.574 37.584 38.487 -0.547 0.000 0.993 154 N HN 0.671 nan 8.380 nan 0.000 0.426 155 H N -0.670 117.934 119.070 -0.777 0.000 2.372 155 H HA 0.035 4.591 4.556 0.000 0.000 0.301 155 H C 1.602 176.165 175.328 -1.276 0.000 1.065 155 H CA 0.716 56.080 56.048 -1.140 0.000 1.364 155 H CB -0.296 28.621 29.762 -1.408 0.000 1.406 155 H HN 0.166 nan 8.280 nan 0.000 0.521 156 F N 1.861 121.333 119.950 -0.798 0.000 2.171 156 F HA -0.135 4.392 4.527 0.000 0.000 0.300 156 F C 2.160 177.764 175.800 -0.327 0.000 1.090 156 F CA 0.584 58.255 58.000 -0.549 0.000 1.293 156 F CB -0.695 38.082 39.000 -0.372 0.000 1.013 156 F HN 0.129 nan 8.300 nan 0.000 0.486 157 N N 0.189 118.805 118.700 -0.141 0.000 2.216 157 N HA -0.060 4.680 4.740 0.000 0.000 0.183 157 N C 2.078 177.533 175.510 -0.091 0.000 1.017 157 N CA 1.222 54.213 53.050 -0.099 0.000 0.861 157 N CB -0.632 37.785 38.487 -0.116 0.000 0.986 157 N HN 0.242 nan 8.380 nan 0.000 0.428 158 A N 0.720 123.433 122.820 -0.177 0.000 1.873 158 A HA -0.107 4.214 4.320 0.000 0.000 0.215 158 A C 1.813 179.471 177.584 0.124 0.000 1.186 158 A CA 0.938 52.931 52.037 -0.073 0.000 0.616 158 A CB -0.836 18.078 19.000 -0.143 0.000 0.823 158 A HN 0.285 nan 8.150 nan 0.000 0.442 159 W N -0.273 121.032 121.300 0.008 0.000 2.363 159 W HA -0.005 4.655 4.660 -0.000 0.000 0.296 159 W C 2.751 179.232 176.519 -0.064 0.000 1.212 159 W CA 0.600 57.937 57.345 -0.014 0.000 1.260 159 W CB -1.281 28.091 29.460 -0.147 0.000 1.131 159 W HN 0.438 nan 8.180 nan 0.000 0.530 160 A N -0.068 122.833 122.820 0.136 0.000 1.972 160 A HA -0.221 4.099 4.320 0.000 0.000 0.219 160 A C 1.913 179.525 177.584 0.048 0.000 1.169 160 A CA 1.762 53.827 52.037 0.048 0.000 0.635 160 A CB -0.629 18.375 19.000 0.007 0.000 0.810 160 A HN 0.213 nan 8.150 nan 0.000 0.446 161 Q N -0.504 119.331 119.800 0.058 0.000 2.291 161 Q HA -0.049 4.291 4.340 0.000 0.000 0.205 161 Q C 1.388 177.425 176.000 0.062 0.000 0.970 161 Q CA 1.056 56.886 55.803 0.045 0.000 0.876 161 Q CB -0.014 28.745 28.738 0.035 0.000 0.935 161 Q HN 0.596 nan 8.270 nan 0.000 0.455 162 Q N -1.390 118.474 119.800 0.107 0.000 2.247 162 Q HA 0.272 4.612 4.340 0.000 0.000 0.205 162 Q C 0.543 176.597 176.000 0.091 0.000 0.896 162 Q CA 0.583 56.453 55.803 0.110 0.000 0.950 162 Q CB 0.746 29.593 28.738 0.181 0.000 1.054 162 Q HN 0.425 nan 8.270 nan 0.000 0.482 163 G N 0.800 109.637 108.800 0.063 0.000 2.176 163 G HA2 -0.255 3.705 3.960 0.000 0.000 0.232 163 G HA3 -0.255 3.705 3.960 0.000 0.000 0.232 163 G C -0.186 174.730 174.900 0.028 0.000 0.986 163 G CA 0.128 45.250 45.100 0.037 0.000 0.643 163 G HN 0.342 nan 8.290 nan 0.000 0.522 164 L N 2.409 123.639 121.223 0.012 0.000 2.371 164 L HA 0.773 5.113 4.340 0.000 0.000 0.272 164 L C 0.582 177.410 176.870 -0.069 0.000 1.124 164 L CA 0.775 55.561 54.840 -0.090 0.000 0.816 164 L CB 1.389 43.231 42.059 -0.362 0.000 1.129 164 L HN 0.505 nan 8.230 nan 0.000 0.448 165 T N 3.221 117.729 114.554 -0.076 0.000 3.038 165 T HA 0.434 4.784 4.350 0.000 0.000 0.344 165 T C -0.201 174.442 174.700 -0.095 0.000 1.054 165 T CA -0.616 61.442 62.100 -0.070 0.000 1.092 165 T CB -0.061 68.784 68.868 -0.037 0.000 1.031 165 T HN 0.506 nan 8.240 nan 0.000 0.482 166 L N 2.768 123.901 121.223 -0.151 0.000 2.485 166 L HA 0.481 4.821 4.340 0.000 0.000 0.275 166 L C 1.433 178.222 176.870 -0.136 0.000 1.207 166 L CA 0.166 54.892 54.840 -0.190 0.000 0.855 166 L CB 0.442 42.288 42.059 -0.355 0.000 1.114 166 L HN 0.908 nan 8.230 nan 0.000 0.485 167 G N 1.472 110.208 108.800 -0.107 0.000 2.992 167 G HA2 0.148 4.108 3.960 0.000 0.000 0.201 167 G HA3 0.148 4.108 3.960 0.000 0.000 0.201 167 G C -0.270 174.577 174.900 -0.088 0.000 2.057 167 G CA -0.088 44.965 45.100 -0.078 0.000 0.800 167 G HN 0.477 nan 8.290 nan 0.000 0.700 168 T N 2.854 117.366 114.554 -0.070 0.000 2.744 168 T HA 0.458 4.808 4.350 0.000 0.000 0.291 168 T C 0.124 174.780 174.700 -0.073 0.000 0.957 168 T CA -0.335 61.724 62.100 -0.069 0.000 1.002 168 T CB 1.068 69.903 68.868 -0.056 0.000 0.919 168 T HN 0.043 nan 8.240 nan 0.000 0.468 169 M N 3.410 122.964 119.600 -0.078 0.000 2.200 169 M HA 0.283 4.763 4.480 0.000 0.000 0.355 169 M C 0.489 176.757 176.300 -0.054 0.000 1.283 169 M CA -0.274 54.989 55.300 -0.061 0.000 1.124 169 M CB 0.356 32.922 32.600 -0.056 0.000 1.625 169 M HN 0.667 nan 8.290 nan 0.000 0.463 170 D N 1.647 122.003 120.400 -0.073 0.000 2.384 170 D HA 0.294 4.934 4.640 0.000 0.000 0.257 170 D C -0.676 175.563 176.300 -0.101 0.000 1.226 170 D CA -0.107 53.822 54.000 -0.120 0.000 1.129 170 D CB 0.467 41.144 40.800 -0.205 0.000 1.197 170 D HN 0.480 nan 8.370 nan 0.000 0.571 171 Y N 0.019 120.235 120.300 -0.139 0.000 2.357 171 Y HA 0.358 4.908 4.550 0.000 0.000 0.340 171 Y C -0.426 175.487 175.900 0.021 0.000 1.260 171 Y CA -0.656 57.352 58.100 -0.154 0.000 1.425 171 Y CB 0.267 38.547 38.460 -0.301 0.000 1.326 171 Y HN 0.183 nan 8.280 nan 0.000 0.580 172 Q N 4.545 124.576 119.800 0.385 0.000 2.350 172 Q HA 0.569 4.909 4.340 0.000 0.000 0.255 172 Q C -1.669 174.656 176.000 0.542 0.000 0.951 172 Q CA -0.602 55.440 55.803 0.398 0.000 0.751 172 Q CB 1.206 30.198 28.738 0.424 0.000 1.296 172 Q HN 0.895 nan 8.270 nan 0.000 0.453 173 I N -0.533 120.305 120.570 0.446 0.000 3.042 173 I HA 0.691 4.862 4.170 0.000 0.000 0.310 173 I C -0.971 175.316 176.117 0.284 0.000 1.117 173 I CA -1.345 60.172 61.300 0.361 0.000 1.003 173 I CB 2.177 40.349 38.000 0.285 0.000 1.228 173 I HN 0.173 nan 8.210 nan 0.000 0.443 174 V N 3.323 123.369 119.914 0.221 0.000 2.364 174 V HA 0.721 4.841 4.120 0.000 0.000 0.272 174 V C 0.492 176.697 176.094 0.184 0.000 1.036 174 V CA -0.054 62.356 62.300 0.184 0.000 0.880 174 V CB 0.582 32.529 31.823 0.206 0.000 0.991 174 V HN 0.891 nan 8.190 nan 0.000 0.460 175 A N 5.016 127.930 122.820 0.157 0.000 2.380 175 A HA 0.889 5.209 4.320 0.000 0.000 0.315 175 A C -0.905 176.783 177.584 0.173 0.000 1.101 175 A CA -0.605 51.511 52.037 0.131 0.000 0.771 175 A CB 1.973 21.003 19.000 0.049 0.000 1.287 175 A HN 0.546 nan 8.150 nan 0.000 0.436 176 V N 1.608 121.666 119.914 0.240 0.000 2.398 176 V HA 0.458 4.578 4.120 0.000 0.000 0.286 176 V C 0.005 176.076 176.094 -0.039 0.000 1.026 176 V CA -0.299 62.119 62.300 0.196 0.000 0.868 176 V CB 1.229 33.289 31.823 0.396 0.000 0.982 176 V HN 0.983 nan 8.190 nan 0.000 0.443 177 E N 3.171 123.236 120.200 -0.224 0.000 2.212 177 E HA 0.736 5.086 4.350 0.000 0.000 0.268 177 E C -0.255 175.780 176.600 -0.942 0.000 0.902 177 E CA -0.506 55.552 56.400 -0.570 0.000 0.779 177 E CB 2.054 31.616 29.700 -0.229 0.000 1.172 177 E HN 0.797 nan 8.360 nan 0.000 0.409 178 G N 2.248 110.105 108.800 -1.572 0.000 2.563 178 G HA2 0.436 4.397 3.960 0.000 0.000 0.302 178 G HA3 0.436 4.397 3.960 0.000 0.000 0.302 178 G C -2.109 172.478 174.900 -0.523 0.000 1.301 178 G CA -0.528 43.916 45.100 -1.093 0.000 0.965 178 G HN 0.452 nan 8.290 nan 0.000 0.480 179 Y N 1.515 121.654 120.300 -0.269 0.000 2.445 179 Y HA 0.427 4.977 4.550 0.000 0.000 0.332 179 Y C -0.222 175.761 175.900 0.138 0.000 1.037 179 Y CA -1.777 56.279 58.100 -0.074 0.000 1.296 179 Y CB 0.310 38.763 38.460 -0.012 0.000 1.099 179 Y HN 0.622 nan 8.280 nan 0.000 0.496 180 F N 2.520 122.274 119.950 -0.326 0.000 2.866 180 F HA -0.280 4.247 4.527 0.000 0.000 0.254 180 F C 0.482 176.271 175.800 -0.017 0.000 1.009 180 F CA 1.316 59.157 58.000 -0.266 0.000 0.907 180 F CB -1.573 37.157 39.000 -0.450 0.000 0.859 180 F HN 0.444 nan 8.300 nan 0.000 0.842 181 S N -2.509 113.334 115.700 0.238 0.000 2.973 181 S HA 0.934 5.404 4.470 0.000 0.000 0.317 181 S C -0.248 174.550 174.600 0.331 0.000 1.196 181 S CA -0.297 58.083 58.200 0.301 0.000 0.894 181 S CB 2.585 66.010 63.200 0.374 0.000 1.292 181 S HN 0.161 nan 8.310 nan 0.000 0.614 182 S N -1.446 114.284 115.700 0.050 0.000 2.661 182 S HA 1.017 5.487 4.470 0.000 0.000 0.285 182 S C -0.131 173.791 174.600 -1.129 0.000 1.138 182 S CA -0.209 57.681 58.200 -0.517 0.000 0.855 182 S CB 1.365 64.399 63.200 -0.276 0.000 1.136 182 S HN 1.805 nan 8.310 nan 0.000 0.484 183 G N 0.614 108.422 108.800 -1.653 0.000 2.341 183 G HA2 0.472 4.432 3.960 0.000 0.000 0.293 183 G HA3 0.472 4.432 3.960 0.000 0.000 0.293 183 G C -1.433 172.621 174.900 -1.411 0.000 1.298 183 G CA -0.036 44.137 45.100 -1.545 0.000 0.868 183 G HN 1.431 nan 8.290 nan 0.000 0.540 184 S N -1.448 113.814 115.700 -0.730 0.000 2.556 184 S HA 1.029 5.499 4.470 0.000 0.000 0.271 184 S C -0.513 174.163 174.600 0.126 0.000 1.135 184 S CA 0.278 58.377 58.200 -0.167 0.000 0.858 184 S CB 1.807 64.923 63.200 -0.140 0.000 1.114 184 S HN 2.631 nan 8.310 nan 0.000 0.468 185 A N 0.633 123.608 122.820 0.258 0.000 2.566 185 A HA 0.842 5.162 4.320 0.000 0.000 0.297 185 A C -0.807 176.805 177.584 0.047 0.000 1.059 185 A CA -0.477 51.712 52.037 0.252 0.000 0.691 185 A CB 1.526 20.826 19.000 0.501 0.000 1.282 185 A HN 1.493 nan 8.150 nan 0.000 0.401 186 S N 2.230 117.903 115.700 -0.043 0.000 2.789 186 S HA 0.633 5.104 4.470 0.000 0.000 0.286 186 S C -1.032 173.425 174.600 -0.239 0.000 1.153 186 S CA -0.484 57.608 58.200 -0.180 0.000 1.084 186 S CB -0.083 63.055 63.200 -0.104 0.000 1.036 186 S HN 0.560 nan 8.310 nan 0.000 0.484 187 I N 3.632 123.875 120.570 -0.546 0.000 2.530 187 I HA 0.470 4.640 4.170 0.000 0.000 0.297 187 I C 0.048 175.962 176.117 -0.338 0.000 1.011 187 I CA -0.513 60.529 61.300 -0.431 0.000 1.107 187 I CB 1.961 39.644 38.000 -0.529 0.000 1.285 187 I HN 0.459 nan 8.210 nan 0.000 0.436 188 T N 4.871 119.372 114.554 -0.088 0.000 2.809 188 T HA 0.573 4.923 4.350 0.000 0.000 0.284 188 T C -0.116 174.616 174.700 0.053 0.000 0.992 188 T CA -0.409 61.667 62.100 -0.039 0.000 0.957 188 T CB 1.990 70.837 68.868 -0.036 0.000 0.942 188 T HN 0.226 nan 8.240 nan 0.000 0.439 189 V N 3.252 123.164 119.914 -0.004 0.000 2.612 189 V HA 0.897 5.017 4.120 0.000 0.000 0.301 189 V C 0.239 176.315 176.094 -0.030 0.000 1.046 189 V CA -0.537 61.790 62.300 0.045 0.000 0.946 189 V CB 1.737 33.529 31.823 -0.053 0.000 1.003 189 V HN 1.115 nan 8.190 nan 0.000 0.459 190 S N 0.000 115.852 115.700 0.253 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.435 58.200 0.393 0.000 1.107 190 S CB 0.000 63.354 63.200 0.257 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517