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 1xnb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQSKRPTGS NATITFTNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGSS NVTVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.837 177.584 0.422 0.000 1.274 1 A CA 0.000 52.273 52.037 0.394 0.000 0.836 1 A CB 0.000 19.251 19.000 0.418 0.000 0.831 2 S N 1.332 117.230 115.700 0.330 0.000 2.545 2 S HA 0.585 5.056 4.470 0.002 0.000 0.275 2 S C 0.648 175.377 174.600 0.216 0.000 1.299 2 S CA 0.369 58.708 58.200 0.232 0.000 1.048 2 S CB 0.727 64.022 63.200 0.159 0.000 0.938 2 S HN 1.206 nan 8.310 nan 0.000 0.496 3 T N -0.396 114.158 114.554 0.000 0.000 2.909 3 T HA 0.436 4.787 4.350 0.002 0.000 0.289 3 T C -0.066 174.553 174.700 -0.136 0.000 1.005 3 T CA -0.753 61.136 62.100 -0.352 0.000 1.084 3 T CB 0.979 69.623 68.868 -0.374 0.000 0.975 3 T HN 0.616 nan 8.240 nan 0.000 0.509 4 D N -0.769 119.555 120.400 -0.126 0.000 2.540 4 D HA 0.139 4.780 4.640 0.002 0.000 0.229 4 D C -0.611 175.764 176.300 0.124 0.000 1.250 4 D CA -0.388 53.640 54.000 0.047 0.000 0.817 4 D CB -0.227 40.653 40.800 0.133 0.000 1.060 4 D HN 0.564 nan 8.370 nan 0.000 0.508 5 Y N 0.736 120.993 120.300 -0.072 0.000 2.457 5 Y HA 0.454 5.005 4.550 0.002 0.000 0.343 5 Y C -1.843 174.075 175.900 0.031 0.000 0.994 5 Y CA -1.508 56.583 58.100 -0.015 0.000 1.031 5 Y CB 1.786 40.236 38.460 -0.017 0.000 1.246 5 Y HN 0.124 nan 8.280 nan 0.000 0.449 6 W N 8.799 129.610 121.300 -0.814 0.000 2.475 6 W HA 0.457 5.118 4.660 0.002 0.000 0.320 6 W C -1.721 174.312 176.519 -0.810 0.000 1.022 6 W CA -0.843 56.142 57.345 -0.601 0.000 1.240 6 W CB 1.814 31.049 29.460 -0.374 0.000 1.328 6 W HN 0.660 nan 8.180 nan 0.000 0.439 7 Q N 5.317 124.527 119.800 -0.983 0.000 2.314 7 Q HA 0.236 4.577 4.340 0.002 0.000 0.259 7 Q C -1.472 173.855 176.000 -1.121 0.000 0.951 7 Q CA 0.043 55.322 55.803 -0.874 0.000 0.909 7 Q CB 1.015 29.458 28.738 -0.492 0.000 1.236 7 Q HN 0.593 nan 8.270 nan 0.000 0.444 8 N N 4.501 122.708 118.700 -0.821 0.000 2.685 8 N HA 0.254 4.995 4.740 0.002 0.000 0.252 8 N C -2.112 173.289 175.510 -0.181 0.000 1.261 8 N CA -0.384 52.293 53.050 -0.622 0.000 0.768 8 N CB 0.448 38.496 38.487 -0.732 0.000 1.304 8 N HN 0.612 nan 8.380 nan 0.000 0.536 9 W N 3.358 124.524 121.300 -0.224 0.000 2.702 9 W HA 0.555 5.216 4.660 0.002 0.000 0.331 9 W C -1.042 175.477 176.519 -0.000 0.000 1.049 9 W CA -0.323 56.966 57.345 -0.094 0.000 1.230 9 W CB 1.859 31.284 29.460 -0.059 0.000 1.408 9 W HN 0.110 nan 8.180 nan 0.000 0.492 10 T N 3.538 117.506 114.554 -0.977 0.000 2.916 10 T HA 0.163 4.514 4.350 0.002 0.000 0.305 10 T C 0.145 174.047 174.700 -1.330 0.000 1.119 10 T CA -0.371 61.166 62.100 -0.938 0.000 1.008 10 T CB 1.164 69.793 68.868 -0.398 0.000 1.129 10 T HN 0.535 nan 8.240 nan 0.000 0.480 11 D N 1.411 121.212 120.400 -0.999 0.000 2.349 11 D HA 0.251 4.892 4.640 0.002 0.000 0.224 11 D C 1.528 177.674 176.300 -0.255 0.000 1.029 11 D CA 0.848 54.531 54.000 -0.528 0.000 0.879 11 D CB -0.328 40.376 40.800 -0.160 0.000 0.906 11 D HN 1.106 nan 8.370 nan 0.000 0.528 12 G N -1.001 107.640 108.800 -0.264 0.000 2.213 12 G HA2 -0.155 3.806 3.960 0.002 0.000 0.236 12 G HA3 -0.155 3.806 3.960 0.002 0.000 0.236 12 G C 0.631 175.474 174.900 -0.096 0.000 0.991 12 G CA -0.110 44.899 45.100 -0.152 0.000 0.629 12 G HN 0.788 nan 8.290 nan 0.000 0.517 13 G N 0.170 108.923 108.800 -0.079 0.000 2.403 13 G HA2 0.676 4.637 3.960 0.002 0.000 0.259 13 G HA3 0.676 4.637 3.960 0.002 0.000 0.259 13 G C 1.192 176.069 174.900 -0.039 0.000 1.244 13 G CA 1.364 46.438 45.100 -0.042 0.000 0.849 13 G HN 1.852 nan 8.290 nan 0.000 0.532 14 G N 0.896 109.678 108.800 -0.030 0.000 2.601 14 G HA2 -0.169 3.792 3.960 0.002 0.000 0.261 14 G HA3 -0.169 3.792 3.960 0.002 0.000 0.261 14 G C -0.159 174.716 174.900 -0.042 0.000 1.289 14 G CA 0.102 45.188 45.100 -0.024 0.000 0.920 14 G HN 0.897 nan 8.290 nan 0.000 0.571 15 I N 0.534 121.084 120.570 -0.034 0.000 2.354 15 I HA 0.541 4.712 4.170 0.002 0.000 0.292 15 I C 0.267 176.335 176.117 -0.081 0.000 0.989 15 I CA -0.771 60.499 61.300 -0.049 0.000 1.188 15 I CB 1.121 39.104 38.000 -0.029 0.000 1.342 15 I HN 0.406 nan 8.210 nan 0.000 0.457 16 V N 6.593 126.428 119.914 -0.132 0.000 2.398 16 V HA 0.293 4.414 4.120 0.002 0.000 0.282 16 V C 0.217 176.251 176.094 -0.100 0.000 1.014 16 V CA -0.735 61.429 62.300 -0.227 0.000 0.838 16 V CB 1.564 33.133 31.823 -0.423 0.000 1.018 16 V HN 0.759 nan 8.190 nan 0.000 0.432 17 N N 4.002 122.688 118.700 -0.023 0.000 2.558 17 N HA 0.515 5.256 4.740 0.002 0.000 0.233 17 N C -0.254 175.314 175.510 0.097 0.000 1.038 17 N CA -0.203 52.867 53.050 0.033 0.000 0.934 17 N CB 1.231 39.740 38.487 0.037 0.000 1.175 17 N HN 0.749 nan 8.380 nan 0.000 0.512 18 A N 3.500 126.399 122.820 0.131 0.000 2.276 18 A HA 0.488 4.808 4.320 0.002 0.000 0.316 18 A C -0.365 177.410 177.584 0.318 0.000 1.229 18 A CA -0.524 51.680 52.037 0.278 0.000 0.851 18 A CB 1.110 20.282 19.000 0.286 0.000 1.165 18 A HN 0.408 nan 8.150 nan 0.000 0.513 19 V N 3.463 123.558 119.914 0.302 0.000 2.417 19 V HA 0.251 4.372 4.120 0.002 0.000 0.291 19 V C -0.007 176.043 176.094 -0.074 0.000 1.024 19 V CA -0.889 61.477 62.300 0.109 0.000 0.861 19 V CB 1.565 33.435 31.823 0.079 0.000 0.985 19 V HN 0.890 nan 8.190 nan 0.000 0.436 20 N N 4.094 122.511 118.700 -0.472 0.000 2.521 20 N HA 0.297 5.038 4.740 0.002 0.000 0.236 20 N C 0.311 175.579 175.510 -0.405 0.000 1.067 20 N CA 0.158 52.638 53.050 -0.950 0.000 0.939 20 N CB 1.269 38.906 38.487 -1.416 0.000 1.201 20 N HN 0.810 nan 8.380 nan 0.000 0.511 21 G N 1.192 109.872 108.800 -0.201 0.000 2.535 21 G HA2 0.232 4.193 3.960 0.002 0.000 0.282 21 G HA3 0.232 4.193 3.960 0.002 0.000 0.282 21 G C -0.271 174.575 174.900 -0.090 0.000 1.350 21 G CA -0.475 44.568 45.100 -0.095 0.000 1.039 21 G HN 0.603 nan 8.290 nan 0.000 0.509 22 S N -0.990 114.681 115.700 -0.048 0.000 2.576 22 S HA 0.506 4.977 4.470 0.002 0.000 0.276 22 S C 1.267 175.859 174.600 -0.013 0.000 1.339 22 S CA 0.418 58.595 58.200 -0.039 0.000 1.039 22 S CB 0.644 63.827 63.200 -0.028 0.000 0.902 22 S HN 2.386 nan 8.310 nan 0.000 0.516 23 G N 2.392 111.186 108.800 -0.010 0.000 2.622 23 G HA2 -0.217 3.744 3.960 0.002 0.000 0.307 23 G HA3 -0.217 3.744 3.960 0.002 0.000 0.307 23 G C 0.707 175.634 174.900 0.045 0.000 1.226 23 G CA 0.246 45.357 45.100 0.019 0.000 0.997 23 G HN 1.909 nan 8.290 nan 0.000 0.551 24 G N 0.772 109.632 108.800 0.100 0.000 3.371 24 G HA2 0.338 4.299 3.960 0.002 0.000 0.248 24 G HA3 0.338 4.299 3.960 0.002 0.000 0.248 24 G C 0.493 175.524 174.900 0.219 0.000 1.161 24 G CA 0.809 46.006 45.100 0.161 0.000 0.796 24 G HN 0.772 nan 8.290 nan 0.000 0.539 25 N N 0.232 119.023 118.700 0.152 0.000 2.498 25 N HA 0.437 5.178 4.740 0.002 0.000 0.287 25 N C -1.124 174.508 175.510 0.203 0.000 1.097 25 N CA -0.375 52.761 53.050 0.144 0.000 0.973 25 N CB 1.272 39.801 38.487 0.070 0.000 1.153 25 N HN 0.231 nan 8.380 nan 0.000 0.472 26 Y N -0.574 119.806 120.300 0.132 0.000 2.638 26 Y HA 0.559 5.110 4.550 0.001 0.000 0.335 26 Y C -1.369 174.653 175.900 0.202 0.000 1.155 26 Y CA -1.076 57.117 58.100 0.157 0.000 1.046 26 Y CB 0.760 39.428 38.460 0.345 0.000 1.303 26 Y HN 0.441 nan 8.280 nan 0.000 0.460 27 S N 0.786 116.690 115.700 0.341 0.000 2.588 27 S HA 0.913 5.384 4.470 0.002 0.000 0.275 27 S C -1.860 172.978 174.600 0.395 0.000 1.130 27 S CA -0.747 57.605 58.200 0.252 0.000 0.855 27 S CB 1.765 65.054 63.200 0.147 0.000 1.116 27 S HN 1.037 nan 8.310 nan 0.000 0.472 28 V N 1.731 121.875 119.914 0.384 0.000 2.808 28 V HA 0.591 4.712 4.120 0.002 0.000 0.308 28 V C -1.346 174.984 176.094 0.394 0.000 1.099 28 V CA -0.832 61.705 62.300 0.395 0.000 0.920 28 V CB 2.065 34.171 31.823 0.472 0.000 1.014 28 V HN 0.967 nan 8.190 nan 0.000 0.425 29 N N 3.310 122.172 118.700 0.272 0.000 2.399 29 N HA 0.578 5.319 4.740 0.002 0.000 0.280 29 N C -1.308 174.322 175.510 0.199 0.000 1.008 29 N CA -0.340 52.806 53.050 0.160 0.000 0.894 29 N CB 2.656 41.173 38.487 0.050 0.000 1.273 29 N HN 0.885 nan 8.380 nan 0.000 0.486 30 W N 0.924 122.161 121.300 -0.104 0.000 2.950 30 W HA 0.727 5.388 4.660 0.001 0.000 0.340 30 W C -0.900 175.559 176.519 -0.100 0.000 1.139 30 W CA -0.977 56.257 57.345 -0.185 0.000 1.188 30 W CB 1.283 30.522 29.460 -0.368 0.000 1.426 30 W HN 0.290 nan 8.180 nan 0.000 0.531 31 S N 2.706 118.458 115.700 0.086 0.000 2.614 31 S HA 0.287 4.758 4.470 0.002 0.000 0.275 31 S C -0.530 174.099 174.600 0.049 0.000 1.161 31 S CA -0.650 57.549 58.200 -0.000 0.000 0.969 31 S CB 0.221 63.394 63.200 -0.045 0.000 1.059 31 S HN 0.719 nan 8.310 nan 0.000 0.482 32 N N 2.592 121.322 118.700 0.051 0.000 2.686 32 N HA -0.143 4.598 4.740 0.002 0.000 0.261 32 N C 0.186 175.723 175.510 0.044 0.000 1.001 32 N CA 1.569 54.639 53.050 0.034 0.000 0.764 32 N CB -1.377 37.108 38.487 -0.002 0.000 0.898 32 N HN 0.899 nan 8.380 nan 0.000 0.544 33 T N -3.635 110.986 114.554 0.111 0.000 2.849 33 T HA 0.666 5.017 4.350 0.002 0.000 0.276 33 T C 1.260 175.975 174.700 0.025 0.000 0.971 33 T CA -0.067 62.091 62.100 0.097 0.000 0.949 33 T CB 2.083 71.095 68.868 0.239 0.000 1.093 33 T HN 0.184 nan 8.240 nan 0.000 0.545 34 G N -0.172 108.653 108.800 0.042 0.000 3.411 34 G HA2 0.295 4.256 3.960 0.002 0.000 0.186 34 G HA3 0.295 4.256 3.960 0.002 0.000 0.186 34 G C -0.336 174.649 174.900 0.143 0.000 1.766 34 G CA -0.711 44.404 45.100 0.025 0.000 0.971 34 G HN 0.942 nan 8.290 nan 0.000 0.590 35 N N -0.607 118.237 118.700 0.241 0.000 2.362 35 N HA 0.558 5.299 4.740 0.002 0.000 0.298 35 N C -1.509 174.126 175.510 0.209 0.000 1.048 35 N CA -0.579 52.662 53.050 0.318 0.000 0.858 35 N CB 1.567 40.335 38.487 0.470 0.000 1.218 35 N HN 0.333 nan 8.380 nan 0.000 0.488 36 F N 0.433 120.431 119.950 0.081 0.000 2.668 36 F HA 0.689 5.218 4.527 0.002 0.000 0.309 36 F C -1.914 173.930 175.800 0.072 0.000 1.117 36 F CA -0.846 57.160 58.000 0.009 0.000 0.951 36 F CB 0.986 39.879 39.000 -0.178 0.000 1.323 36 F HN 0.007 nan 8.300 nan 0.000 0.451 37 V N 2.663 122.695 119.914 0.197 0.000 2.612 37 V HA 0.679 4.800 4.120 0.002 0.000 0.301 37 V C -1.155 174.919 176.094 -0.035 0.000 1.059 37 V CA -0.680 61.568 62.300 -0.086 0.000 0.886 37 V CB 1.554 33.231 31.823 -0.243 0.000 1.007 37 V HN 0.856 nan 8.190 nan 0.000 0.426 38 V N 3.092 122.949 119.914 -0.095 0.000 2.709 38 V HA 1.053 5.174 4.120 0.002 0.000 0.308 38 V C 0.383 176.198 176.094 -0.466 0.000 1.062 38 V CA 0.159 62.276 62.300 -0.305 0.000 0.901 38 V CB 1.854 33.608 31.823 -0.115 0.000 1.003 38 V HN 1.169 nan 8.190 nan 0.000 0.425 39 G N 3.282 111.609 108.800 -0.789 0.000 2.356 39 G HA2 0.513 4.474 3.960 0.002 0.000 0.294 39 G HA3 0.513 4.474 3.960 0.002 0.000 0.294 39 G C -1.997 172.593 174.900 -0.517 0.000 1.423 39 G CA -0.788 43.819 45.100 -0.822 0.000 0.806 39 G HN 0.515 nan 8.290 nan 0.000 0.527 40 K N -0.593 119.663 120.400 -0.239 0.000 2.318 40 K HA 0.808 5.129 4.320 0.002 0.000 0.249 40 K C 0.170 176.703 176.600 -0.111 0.000 0.942 40 K CA -0.162 56.113 56.287 -0.021 0.000 0.808 40 K CB 2.387 34.974 32.500 0.146 0.000 1.189 40 K HN 1.119 nan 8.250 nan 0.000 0.428 41 G N 1.009 109.652 108.800 -0.261 0.000 2.586 41 G HA2 0.214 4.175 3.960 0.002 0.000 0.105 41 G HA3 0.214 4.175 3.960 0.002 0.000 0.105 41 G C -1.790 172.623 174.900 -0.812 0.000 1.129 41 G CA -0.666 44.020 45.100 -0.691 0.000 1.127 41 G HN 0.455 nan 8.290 nan 0.000 0.532 42 W N 0.705 122.125 121.300 0.200 0.000 2.736 42 W HA 0.474 5.135 4.660 0.002 0.000 0.335 42 W C 0.800 177.370 176.519 0.085 0.000 1.059 42 W CA -0.235 57.206 57.345 0.161 0.000 1.226 42 W CB 1.709 31.230 29.460 0.101 0.000 1.416 42 W HN 0.509 nan 8.180 nan 0.000 0.505 43 T N 1.158 115.862 114.554 0.249 0.000 2.788 43 T HA -0.090 4.261 4.350 0.002 0.000 0.268 43 T C 0.692 175.428 174.700 0.060 0.000 1.044 43 T CA 1.465 63.591 62.100 0.043 0.000 1.139 43 T CB -0.028 68.935 68.868 0.159 0.000 0.867 43 T HN 0.210 nan 8.240 nan 0.000 0.454 44 T N 1.746 116.397 114.554 0.162 0.000 2.833 44 T HA 0.561 4.912 4.350 0.002 0.000 0.297 44 T C 0.428 175.221 174.700 0.155 0.000 1.015 44 T CA -0.769 61.417 62.100 0.144 0.000 0.963 44 T CB 1.542 70.475 68.868 0.107 0.000 0.955 44 T HN 0.271 nan 8.240 nan 0.000 0.449 45 G N 1.591 110.528 108.800 0.227 0.000 2.636 45 G HA2 0.473 4.434 3.960 0.002 0.000 0.246 45 G HA3 0.473 4.434 3.960 0.002 0.000 0.246 45 G C -0.390 174.373 174.900 -0.229 0.000 1.216 45 G CA -0.349 44.874 45.100 0.205 0.000 0.854 45 G HN 0.698 nan 8.290 nan 0.000 0.572 46 S N 0.214 115.633 115.700 -0.468 0.000 2.548 46 S HA 0.611 5.082 4.470 0.002 0.000 0.276 46 S C -1.986 172.141 174.600 -0.789 0.000 1.129 46 S CA -1.235 56.459 58.200 -0.842 0.000 0.931 46 S CB 2.555 65.495 63.200 -0.434 0.000 1.068 46 S HN 0.339 nan 8.310 nan 0.000 0.480 47 P HA 0.151 nan 4.420 nan 0.000 0.245 47 P C 0.332 177.164 177.300 -0.781 0.000 1.212 47 P CA 0.441 63.030 63.100 -0.851 0.000 0.774 47 P CB -0.153 30.979 31.700 -0.947 0.000 0.999 48 F N -0.537 119.274 119.950 -0.232 0.000 2.678 48 F HA 0.317 4.845 4.527 0.001 0.000 0.305 48 F C 1.474 177.185 175.800 -0.148 0.000 1.090 48 F CA -0.935 56.958 58.000 -0.179 0.000 1.272 48 F CB -0.409 38.481 39.000 -0.183 0.000 1.060 48 F HN -0.236 nan 8.300 nan 0.000 0.576 49 R N 0.776 121.243 120.500 -0.056 0.000 2.543 49 R HA 0.281 4.622 4.340 0.002 0.000 0.277 49 R C -0.574 175.682 176.300 -0.074 0.000 1.074 49 R CA 0.309 56.322 56.100 -0.144 0.000 1.076 49 R CB 0.501 30.602 30.300 -0.332 0.000 0.993 49 R HN -0.049 nan 8.270 nan 0.000 0.459 50 T N 5.821 120.310 114.554 -0.109 0.000 2.772 50 T HA 0.358 4.709 4.350 0.002 0.000 0.288 50 T C -0.360 174.281 174.700 -0.098 0.000 0.994 50 T CA -0.489 61.579 62.100 -0.055 0.000 0.951 50 T CB 0.566 69.414 68.868 -0.033 0.000 0.933 50 T HN 0.368 nan 8.240 nan 0.000 0.447 51 I N 4.334 124.877 120.570 -0.046 0.000 2.353 51 I HA 0.314 4.485 4.170 0.002 0.000 0.293 51 I C 0.499 176.587 176.117 -0.049 0.000 0.992 51 I CA -0.363 60.942 61.300 0.009 0.000 1.268 51 I CB 0.819 38.888 38.000 0.116 0.000 1.387 51 I HN 0.474 nan 8.210 nan 0.000 0.478 52 N N 6.067 124.622 118.700 -0.241 0.000 2.314 52 N HA 0.580 5.321 4.740 0.002 0.000 0.304 52 N C -1.279 173.788 175.510 -0.740 0.000 1.073 52 N CA -0.533 52.086 53.050 -0.718 0.000 0.822 52 N CB 2.546 40.092 38.487 -1.569 0.000 1.280 52 N HN 0.599 nan 8.380 nan 0.000 0.489 53 Y N -1.068 118.801 120.300 -0.719 0.000 2.656 53 Y HA 0.483 5.034 4.550 0.001 0.000 0.334 53 Y C -1.783 174.097 175.900 -0.034 0.000 1.179 53 Y CA -1.189 56.726 58.100 -0.308 0.000 1.050 53 Y CB 1.365 39.798 38.460 -0.045 0.000 1.308 53 Y HN 0.499 nan 8.280 nan 0.000 0.456 54 N N 1.224 120.101 118.700 0.295 0.000 2.533 54 N HA 0.661 5.402 4.740 0.002 0.000 0.289 54 N C -1.776 173.918 175.510 0.307 0.000 1.103 54 N CA -0.480 52.707 53.050 0.228 0.000 0.877 54 N CB 1.660 40.352 38.487 0.342 0.000 1.419 54 N HN 1.058 nan 8.380 nan 0.000 0.517 55 A N 2.578 125.582 122.820 0.307 0.000 2.506 55 A HA 0.420 4.741 4.320 0.002 0.000 0.320 55 A C 1.333 179.046 177.584 0.214 0.000 1.424 55 A CA -0.228 51.974 52.037 0.276 0.000 1.044 55 A CB -0.075 19.106 19.000 0.302 0.000 1.140 55 A HN 0.877 nan 8.150 nan 0.000 0.538 56 G N 1.364 110.265 108.800 0.170 0.000 2.432 56 G HA2 0.171 4.132 3.960 0.002 0.000 0.219 56 G HA3 0.171 4.132 3.960 0.002 0.000 0.219 56 G C 0.432 175.419 174.900 0.145 0.000 1.135 56 G CA 1.194 46.374 45.100 0.134 0.000 0.767 56 G HN 0.684 nan 8.290 nan 0.000 0.550 57 V N -0.339 119.684 119.914 0.182 0.000 2.623 57 V HA 0.491 4.612 4.120 0.002 0.000 0.304 57 V C -1.437 174.862 176.094 0.342 0.000 1.054 57 V CA -0.998 61.418 62.300 0.193 0.000 0.882 57 V CB 2.240 34.141 31.823 0.129 0.000 1.002 57 V HN 0.348 nan 8.190 nan 0.000 0.424 58 W N 5.974 127.336 121.300 0.103 0.000 2.563 58 W HA 0.693 5.354 4.660 0.001 0.000 0.301 58 W C -0.779 175.801 176.519 0.102 0.000 1.006 58 W CA -0.667 56.761 57.345 0.139 0.000 1.382 58 W CB 1.706 31.251 29.460 0.141 0.000 1.262 58 W HN 0.645 nan 8.180 nan 0.000 0.403 59 A N 7.570 130.141 122.820 -0.415 0.000 3.297 59 A HA 0.375 4.695 4.320 0.002 0.000 0.304 59 A C -2.707 174.538 177.584 -0.564 0.000 0.963 59 A CA -1.078 50.703 52.037 -0.426 0.000 0.935 59 A CB 0.327 19.191 19.000 -0.227 0.000 1.093 59 A HN 0.258 nan 8.150 nan 0.000 0.480 60 P HA 0.212 nan 4.420 nan 0.000 0.280 60 P C -0.728 176.410 177.300 -0.269 0.000 1.244 60 P CA -0.202 62.628 63.100 -0.450 0.000 0.784 60 P CB 1.058 32.564 31.700 -0.323 0.000 0.913 61 N N 1.510 120.067 118.700 -0.237 0.000 2.908 61 N HA 0.444 5.185 4.740 0.002 0.000 0.316 61 N C 0.478 175.967 175.510 -0.035 0.000 1.619 61 N CA 0.120 53.085 53.050 -0.143 0.000 1.045 61 N CB 0.301 38.673 38.487 -0.191 0.000 1.357 61 N HN 0.745 nan 8.380 nan 0.000 0.501 62 G N -0.004 108.826 108.800 0.049 0.000 2.334 62 G HA2 -0.114 3.847 3.960 0.002 0.000 0.249 62 G HA3 -0.114 3.847 3.960 0.002 0.000 0.249 62 G C -1.270 173.759 174.900 0.215 0.000 1.327 62 G CA -1.086 44.087 45.100 0.123 0.000 0.979 62 G HN 0.338 nan 8.290 nan 0.000 0.471 63 N N 0.764 119.603 118.700 0.232 0.000 2.399 63 N HA 0.496 5.237 4.740 0.002 0.000 0.259 63 N C 0.079 175.716 175.510 0.211 0.000 1.160 63 N CA 0.464 53.668 53.050 0.257 0.000 0.946 63 N CB 0.250 38.868 38.487 0.218 0.000 1.156 63 N HN 1.040 nan 8.380 nan 0.000 0.489 64 G N 2.455 111.410 108.800 0.259 0.000 2.742 64 G HA2 0.420 4.381 3.960 0.002 0.000 0.296 64 G HA3 0.420 4.381 3.960 0.002 0.000 0.296 64 G C -2.073 173.158 174.900 0.553 0.000 1.436 64 G CA -0.398 44.855 45.100 0.254 0.000 0.928 64 G HN 0.382 nan 8.290 nan 0.000 0.520 65 Y N 0.092 120.718 120.300 0.543 0.000 2.446 65 Y HA 0.668 5.219 4.550 0.002 0.000 0.345 65 Y C -0.295 175.711 175.900 0.178 0.000 0.984 65 Y CA -1.798 56.569 58.100 0.445 0.000 1.058 65 Y CB 2.326 40.975 38.460 0.316 0.000 1.220 65 Y HN 0.479 nan 8.280 nan 0.000 0.455 66 L N 2.912 124.103 121.223 -0.053 0.000 2.277 66 L HA 0.755 5.096 4.340 0.002 0.000 0.284 66 L C -0.395 176.404 176.870 -0.118 0.000 1.028 66 L CA 0.150 54.698 54.840 -0.486 0.000 0.835 66 L CB 0.843 42.169 42.059 -1.221 0.000 1.215 66 L HN 0.737 nan 8.230 nan 0.000 0.425 67 T N 4.308 118.852 114.554 -0.017 0.000 2.932 67 T HA 0.417 4.768 4.350 0.002 0.000 0.318 67 T C -1.384 173.352 174.700 0.059 0.000 1.265 67 T CA -0.587 61.572 62.100 0.097 0.000 1.036 67 T CB 0.911 69.978 68.868 0.332 0.000 1.209 67 T HN 0.566 nan 8.240 nan 0.000 0.484 68 L N 4.553 125.806 121.223 0.051 0.000 2.426 68 L HA 0.671 5.012 4.340 0.002 0.000 0.271 68 L C -1.250 175.643 176.870 0.040 0.000 1.169 68 L CA 0.120 54.971 54.840 0.019 0.000 0.836 68 L CB 0.317 42.351 42.059 -0.042 0.000 1.112 68 L HN 0.739 nan 8.230 nan 0.000 0.465 69 Y N 4.030 124.196 120.300 -0.222 0.000 2.479 69 Y HA 0.736 5.286 4.550 0.001 0.000 0.338 69 Y C -0.299 175.226 175.900 -0.626 0.000 1.055 69 Y CA -0.071 57.718 58.100 -0.517 0.000 1.023 69 Y CB 1.826 40.064 38.460 -0.370 0.000 1.287 69 Y HN 0.797 nan 8.280 nan 0.000 0.447 70 G N 2.351 109.998 108.800 -1.921 0.000 2.550 70 G HA2 0.468 4.429 3.960 0.002 0.000 0.293 70 G HA3 0.468 4.429 3.960 0.002 0.000 0.293 70 G C -2.555 171.172 174.900 -1.954 0.000 1.402 70 G CA -0.862 43.233 45.100 -1.675 0.000 0.784 70 G HN 0.568 nan 8.290 nan 0.000 0.482 71 W N -0.453 120.117 121.300 -1.216 0.000 3.031 71 W HA 0.700 5.361 4.660 0.002 0.000 0.337 71 W C 0.115 176.292 176.519 -0.571 0.000 1.187 71 W CA -0.327 56.483 57.345 -0.892 0.000 1.166 71 W CB 2.437 31.345 29.460 -0.921 0.000 1.437 71 W HN 0.774 nan 8.180 nan 0.000 0.551 72 T N -1.027 113.381 114.554 -0.243 0.000 2.906 72 T HA 0.802 5.153 4.350 0.002 0.000 0.295 72 T C -0.689 173.862 174.700 -0.250 0.000 1.075 72 T CA -1.184 60.688 62.100 -0.380 0.000 1.005 72 T CB 2.215 70.707 68.868 -0.627 0.000 1.136 72 T HN 0.442 nan 8.240 nan 0.000 0.498 73 R N 0.220 120.577 120.500 -0.240 0.000 2.832 73 R HA 0.687 5.028 4.340 0.002 0.000 0.271 73 R C -0.477 175.730 176.300 -0.156 0.000 0.996 73 R CA -0.981 55.010 56.100 -0.181 0.000 0.977 73 R CB 1.766 31.968 30.300 -0.164 0.000 1.168 73 R HN 0.908 nan 8.270 nan 0.000 0.482 74 S N 0.987 116.617 115.700 -0.116 0.000 3.667 74 S HA -0.087 4.384 4.470 0.002 0.000 0.405 74 S C -2.138 172.408 174.600 -0.090 0.000 0.913 74 S CA 0.208 58.357 58.200 -0.085 0.000 1.288 74 S CB -1.312 61.849 63.200 -0.064 0.000 0.905 74 S HN 0.529 nan 8.310 nan 0.000 0.550 75 P HA 0.504 nan 4.420 nan 0.000 0.280 75 P C -0.181 177.041 177.300 -0.131 0.000 1.272 75 P CA -0.959 62.085 63.100 -0.093 0.000 0.819 75 P CB 0.713 32.371 31.700 -0.071 0.000 1.122 76 L N 1.460 122.623 121.223 -0.100 0.000 2.433 76 L HA 0.273 4.614 4.340 0.002 0.000 0.275 76 L C -0.274 176.527 176.870 -0.114 0.000 1.128 76 L CA 0.417 55.202 54.840 -0.092 0.000 0.875 76 L CB -1.168 40.854 42.059 -0.061 0.000 1.171 76 L HN 0.199 nan 8.230 nan 0.000 0.463 77 I N 4.522 124.968 120.570 -0.207 0.000 2.569 77 I HA 0.319 4.490 4.170 0.002 0.000 0.290 77 I C -0.605 175.097 176.117 -0.693 0.000 1.088 77 I CA -0.616 60.422 61.300 -0.436 0.000 1.047 77 I CB 2.192 39.822 38.000 -0.617 0.000 1.237 77 I HN 0.516 nan 8.210 nan 0.000 0.421 78 E N 6.397 125.992 120.200 -1.009 0.000 2.134 78 E HA 0.389 4.740 4.350 0.002 0.000 0.278 78 E C -1.729 174.212 176.600 -1.099 0.000 0.959 78 E CA -0.566 54.815 56.400 -1.697 0.000 0.783 78 E CB 1.126 29.761 29.700 -1.776 0.000 1.095 78 E HN 0.465 nan 8.360 nan 0.000 0.399 79 Y N 2.418 122.063 120.300 -1.091 0.000 2.549 79 Y HA 0.660 5.211 4.550 0.002 0.000 0.339 79 Y C -1.656 173.828 175.900 -0.693 0.000 1.053 79 Y CA -1.192 56.507 58.100 -0.668 0.000 1.105 79 Y CB 0.933 39.268 38.460 -0.208 0.000 1.258 79 Y HN 0.324 nan 8.280 nan 0.000 0.478 80 Y N 0.301 120.553 120.300 -0.079 0.000 2.504 80 Y HA 0.631 5.182 4.550 0.002 0.000 0.344 80 Y C -1.246 174.817 175.900 0.271 0.000 1.023 80 Y CA -1.398 56.692 58.100 -0.017 0.000 1.020 80 Y CB 2.686 40.940 38.460 -0.342 0.000 1.282 80 Y HN 0.561 nan 8.280 nan 0.000 0.454 81 V N 3.887 124.014 119.914 0.356 0.000 2.340 81 V HA 0.295 4.416 4.120 0.002 0.000 0.277 81 V C -0.845 175.411 176.094 0.270 0.000 1.017 81 V CA -0.824 61.595 62.300 0.199 0.000 0.820 81 V CB 1.152 32.875 31.823 -0.166 0.000 1.028 81 V HN 0.553 nan 8.190 nan 0.000 0.436 82 V N 3.885 124.031 119.914 0.386 0.000 2.408 82 V HA 0.270 4.391 4.120 0.002 0.000 0.267 82 V C 0.758 177.116 176.094 0.441 0.000 1.047 82 V CA 0.053 62.571 62.300 0.362 0.000 0.937 82 V CB 1.316 33.309 31.823 0.284 0.000 0.999 82 V HN 0.762 nan 8.190 nan 0.000 0.472 83 D N 1.825 122.418 120.400 0.322 0.000 2.324 83 D HA 0.137 4.778 4.640 0.002 0.000 0.212 83 D C 0.886 177.291 176.300 0.175 0.000 0.984 83 D CA 0.837 55.011 54.000 0.289 0.000 0.885 83 D CB 0.880 41.839 40.800 0.265 0.000 0.996 83 D HN 0.562 nan 8.370 nan 0.000 0.505 84 S N -1.509 114.260 115.700 0.115 0.000 2.625 84 S HA 0.645 5.116 4.470 0.002 0.000 0.271 84 S C -1.974 172.842 174.600 0.359 0.000 1.161 84 S CA -0.897 57.278 58.200 -0.042 0.000 0.820 84 S CB 0.763 63.794 63.200 -0.281 0.000 1.137 84 S HN 0.183 nan 8.310 nan 0.000 0.470 85 W N 0.164 121.744 121.300 0.466 0.000 2.961 85 W HA 0.812 5.473 4.660 0.001 0.000 0.368 85 W C 0.160 177.054 176.519 0.625 0.000 1.213 85 W CA -0.406 57.318 57.345 0.631 0.000 1.173 85 W CB 0.022 29.739 29.460 0.430 0.000 1.487 85 W HN 0.806 nan 8.180 nan 0.000 0.585 86 G N -0.004 109.233 108.800 0.729 0.000 3.226 86 G HA2 0.294 4.255 3.960 0.002 0.000 0.190 86 G HA3 0.294 4.255 3.960 0.002 0.000 0.190 86 G C 0.818 175.977 174.900 0.432 0.000 1.988 86 G CA 0.690 46.033 45.100 0.405 0.000 0.859 86 G HN 0.857 nan 8.290 nan 0.000 0.631 87 T N -3.119 111.665 114.554 0.383 0.000 3.081 87 T HA 0.185 4.536 4.350 0.002 0.000 0.255 87 T C 0.124 175.076 174.700 0.421 0.000 1.113 87 T CA 0.407 62.710 62.100 0.339 0.000 1.082 87 T CB -0.094 68.913 68.868 0.231 0.000 0.939 87 T HN 0.240 nan 8.240 nan 0.000 0.506 88 Y N 1.746 122.255 120.300 0.347 0.000 2.338 88 Y HA 0.576 5.128 4.550 0.002 0.000 0.333 88 Y C -0.357 175.566 175.900 0.037 0.000 0.968 88 Y CA -2.193 56.021 58.100 0.189 0.000 1.123 88 Y CB 1.374 39.927 38.460 0.154 0.000 1.165 88 Y HN -0.035 nan 8.280 nan 0.000 0.452 89 R N 8.342 128.274 120.500 -0.946 0.000 2.202 89 R HA 0.405 4.746 4.340 0.002 0.000 0.334 89 R C -2.664 172.704 176.300 -1.553 0.000 1.036 89 R CA -1.976 53.229 56.100 -1.492 0.000 0.878 89 R CB 0.698 30.194 30.300 -1.341 0.000 1.067 89 R HN 0.471 nan 8.270 nan 0.000 0.457 90 P HA 0.053 nan 4.420 nan 0.000 0.271 90 P C -0.930 175.679 177.300 -1.153 0.000 1.220 90 P CA 0.035 62.411 63.100 -1.206 0.000 0.768 90 P CB 1.442 32.369 31.700 -1.288 0.000 0.848 91 T N -0.104 113.794 114.554 -1.093 0.000 2.838 91 T HA 0.846 5.197 4.350 0.002 0.000 0.292 91 T C -0.071 173.923 174.700 -1.177 0.000 1.113 91 T CA -0.497 60.737 62.100 -1.443 0.000 1.008 91 T CB 1.957 70.209 68.868 -1.027 0.000 1.259 91 T HN 0.536 nan 8.240 nan 0.000 0.520 92 G N -0.161 107.918 108.800 -1.201 0.000 2.726 92 G HA2 0.513 4.474 3.960 0.002 0.000 0.198 92 G HA3 0.513 4.474 3.960 0.002 0.000 0.198 92 G C -1.041 173.785 174.900 -0.124 0.000 1.195 92 G CA -0.553 44.269 45.100 -0.463 0.000 0.951 92 G HN 0.858 nan 8.290 nan 0.000 0.532 93 T N 1.350 115.938 114.554 0.057 0.000 2.752 93 T HA 0.309 4.660 4.350 0.002 0.000 0.295 93 T C -0.521 174.340 174.700 0.268 0.000 0.923 93 T CA 0.183 62.364 62.100 0.135 0.000 1.112 93 T CB 0.266 69.178 68.868 0.075 0.000 0.884 93 T HN 0.373 nan 8.240 nan 0.000 0.525 94 Y N 4.064 124.476 120.300 0.186 0.000 2.526 94 Y HA 0.118 4.669 4.550 0.002 0.000 0.330 94 Y C 1.162 177.020 175.900 -0.070 0.000 1.156 94 Y CA 0.181 58.325 58.100 0.072 0.000 1.419 94 Y CB 0.563 39.059 38.460 0.060 0.000 1.250 94 Y HN 0.446 nan 8.280 nan 0.000 0.540 95 K N 3.956 123.847 120.400 -0.848 0.000 2.387 95 K HA 0.421 4.742 4.320 0.002 0.000 0.197 95 K C 0.541 176.466 176.600 -1.125 0.000 1.127 95 K CA 0.737 56.558 56.287 -0.776 0.000 0.950 95 K CB 0.919 33.032 32.500 -0.645 0.000 1.017 95 K HN 0.927 nan 8.250 nan 0.000 0.519 96 G N 0.554 108.447 108.800 -1.513 0.000 2.351 96 G HA2 0.112 4.073 3.960 0.002 0.000 0.279 96 G HA3 0.112 4.073 3.960 0.002 0.000 0.279 96 G C -1.312 173.274 174.900 -0.524 0.000 1.297 96 G CA -0.195 44.375 45.100 -0.883 0.000 0.886 96 G HN 0.057 nan 8.290 nan 0.000 0.493 97 T N -3.057 111.418 114.554 -0.132 0.000 2.901 97 T HA 0.829 5.180 4.350 0.002 0.000 0.293 97 T C -1.296 173.432 174.700 0.047 0.000 1.084 97 T CA -0.380 61.722 62.100 0.004 0.000 1.008 97 T CB 1.887 70.810 68.868 0.091 0.000 1.170 97 T HN 2.026 nan 8.240 nan 0.000 0.509 98 V N 1.059 121.023 119.914 0.083 0.000 2.733 98 V HA 0.698 4.819 4.120 0.002 0.000 0.306 98 V C -1.887 174.261 176.094 0.090 0.000 1.084 98 V CA -0.906 61.410 62.300 0.026 0.000 0.905 98 V CB 2.078 33.837 31.823 -0.107 0.000 1.010 98 V HN 1.004 nan 8.190 nan 0.000 0.424 99 K N 3.770 124.196 120.400 0.044 0.000 2.211 99 K HA 0.810 5.131 4.320 0.002 0.000 0.275 99 K C -0.555 176.068 176.600 0.038 0.000 1.024 99 K CA -0.042 56.300 56.287 0.091 0.000 0.887 99 K CB 1.736 34.269 32.500 0.054 0.000 1.084 99 K HN 0.649 nan 8.250 nan 0.000 0.463 100 S N 2.162 117.946 115.700 0.139 0.000 2.535 100 S HA 0.219 4.690 4.470 0.002 0.000 0.272 100 S C -1.305 173.418 174.600 0.204 0.000 1.149 100 S CA -0.764 57.474 58.200 0.064 0.000 0.888 100 S CB 0.613 63.710 63.200 -0.171 0.000 1.110 100 S HN 0.801 nan 8.310 nan 0.000 0.463 101 D N 2.671 123.145 120.400 0.123 0.000 2.701 101 D HA -0.192 4.449 4.640 0.002 0.000 0.235 101 D C 0.947 177.329 176.300 0.137 0.000 1.155 101 D CA 1.646 55.726 54.000 0.132 0.000 0.649 101 D CB -1.498 39.404 40.800 0.171 0.000 1.050 101 D HN 1.514 nan 8.370 nan 0.000 0.425 102 G N -1.340 107.523 108.800 0.106 0.000 2.179 102 G HA2 -0.172 3.788 3.960 0.002 0.000 0.260 102 G HA3 -0.172 3.788 3.960 0.002 0.000 0.260 102 G C 0.522 175.469 174.900 0.079 0.000 0.977 102 G CA 0.595 45.743 45.100 0.080 0.000 0.641 102 G HN 0.973 nan 8.290 nan 0.000 0.533 103 G N -1.547 107.327 108.800 0.123 0.000 2.569 103 G HA2 0.702 4.663 3.960 0.002 0.000 0.300 103 G HA3 0.702 4.663 3.960 0.002 0.000 0.300 103 G C -0.735 174.198 174.900 0.056 0.000 1.269 103 G CA 0.297 45.412 45.100 0.024 0.000 0.959 103 G HN 0.588 nan 8.290 nan 0.000 0.478 104 T N 0.665 115.188 114.554 -0.051 0.000 2.797 104 T HA 0.533 4.884 4.350 0.002 0.000 0.279 104 T C -1.375 173.305 174.700 -0.034 0.000 0.991 104 T CA 0.049 62.179 62.100 0.050 0.000 0.979 104 T CB 0.787 69.683 68.868 0.046 0.000 0.943 104 T HN 0.308 nan 8.240 nan 0.000 0.444 105 Y N 1.128 121.499 120.300 0.118 0.000 2.393 105 Y HA 0.391 4.942 4.550 0.001 0.000 0.341 105 Y C 0.414 176.357 175.900 0.071 0.000 0.988 105 Y CA -1.244 56.946 58.100 0.151 0.000 1.078 105 Y CB 1.223 39.841 38.460 0.264 0.000 1.203 105 Y HN 0.519 nan 8.280 nan 0.000 0.453 106 D N 2.987 123.475 120.400 0.147 0.000 2.255 106 D HA 0.364 5.005 4.640 0.002 0.000 0.249 106 D C -0.392 175.743 176.300 -0.275 0.000 1.078 106 D CA 0.038 53.972 54.000 -0.109 0.000 0.896 106 D CB 1.628 42.278 40.800 -0.250 0.000 1.194 106 D HN 0.399 nan 8.370 nan 0.000 0.429 107 I N 2.312 122.597 120.570 -0.476 0.000 2.354 107 I HA 0.251 4.422 4.170 0.002 0.000 0.292 107 I C -0.758 175.000 176.117 -0.598 0.000 0.989 107 I CA -0.614 60.470 61.300 -0.360 0.000 1.188 107 I CB 0.636 38.465 38.000 -0.285 0.000 1.342 107 I HN 0.178 nan 8.210 nan 0.000 0.457 108 Y N 2.727 122.995 120.300 -0.054 0.000 2.576 108 Y HA 0.602 5.153 4.550 0.001 0.000 0.346 108 Y C 0.276 176.191 175.900 0.024 0.000 1.018 108 Y CA -1.053 57.006 58.100 -0.069 0.000 1.050 108 Y CB 2.277 40.652 38.460 -0.142 0.000 1.280 108 Y HN 0.506 nan 8.280 nan 0.000 0.474 109 T N -1.549 113.127 114.554 0.204 0.000 2.893 109 T HA 0.853 5.204 4.350 0.002 0.000 0.291 109 T C -0.503 174.308 174.700 0.186 0.000 1.028 109 T CA -0.679 61.549 62.100 0.212 0.000 0.995 109 T CB 1.834 70.761 68.868 0.098 0.000 1.051 109 T HN 0.785 nan 8.240 nan 0.000 0.470 110 T N -1.131 113.560 114.554 0.229 0.000 2.812 110 T HA 0.770 5.121 4.350 0.002 0.000 0.294 110 T C -0.877 173.841 174.700 0.030 0.000 1.159 110 T CA -0.843 61.334 62.100 0.128 0.000 1.008 110 T CB 1.749 70.725 68.868 0.181 0.000 1.289 110 T HN 0.719 nan 8.240 nan 0.000 0.514 111 T N 1.509 116.012 114.554 -0.086 0.000 2.886 111 T HA 0.639 4.990 4.350 0.002 0.000 0.292 111 T C -0.812 173.560 174.700 -0.546 0.000 1.012 111 T CA -0.952 60.938 62.100 -0.351 0.000 0.982 111 T CB 1.412 70.033 68.868 -0.412 0.000 1.018 111 T HN 0.503 nan 8.240 nan 0.000 0.451 112 R N 1.915 121.930 120.500 -0.809 0.000 2.460 112 R HA 0.448 4.789 4.340 0.002 0.000 0.303 112 R C -1.355 174.423 176.300 -0.870 0.000 0.968 112 R CA -0.591 55.046 56.100 -0.772 0.000 0.889 112 R CB 1.263 30.931 30.300 -1.054 0.000 1.123 112 R HN 0.635 nan 8.270 nan 0.000 0.455 113 Y N 1.061 121.225 120.300 -0.227 0.000 2.335 113 Y HA 0.127 4.678 4.550 0.001 0.000 0.338 113 Y C 0.769 176.626 175.900 -0.070 0.000 0.977 113 Y CA -0.979 57.043 58.100 -0.130 0.000 1.114 113 Y CB 1.266 39.678 38.460 -0.080 0.000 1.182 113 Y HN 0.672 nan 8.280 nan 0.000 0.463 114 N N 1.400 120.152 118.700 0.086 0.000 2.714 114 N HA -0.201 4.540 4.740 0.002 0.000 0.253 114 N C -1.421 174.148 175.510 0.098 0.000 1.024 114 N CA 0.736 53.842 53.050 0.093 0.000 0.726 114 N CB -0.680 37.864 38.487 0.095 0.000 0.908 114 N HN 0.817 nan 8.380 nan 0.000 0.542 115 A N 0.310 123.196 122.820 0.110 0.000 2.354 115 A HA 0.818 5.139 4.320 0.002 0.000 0.321 115 A C -2.589 175.165 177.584 0.284 0.000 1.125 115 A CA -1.535 50.607 52.037 0.175 0.000 0.799 115 A CB 1.272 20.336 19.000 0.106 0.000 1.293 115 A HN 0.198 nan 8.150 nan 0.000 0.452 116 P HA 0.206 nan 4.420 nan 0.000 0.268 116 P C -0.086 177.266 177.300 0.087 0.000 1.204 116 P CA 0.262 63.451 63.100 0.149 0.000 0.768 116 P CB 1.031 32.833 31.700 0.170 0.000 0.842 117 S N 2.391 118.010 115.700 -0.135 0.000 2.806 117 S HA 0.391 4.862 4.470 0.002 0.000 0.315 117 S C 1.109 175.220 174.600 -0.814 0.000 1.127 117 S CA -0.772 57.104 58.200 -0.540 0.000 0.918 117 S CB 0.458 63.294 63.200 -0.605 0.000 1.240 117 S HN 0.376 nan 8.310 nan 0.000 0.552 118 I N 0.410 120.056 120.570 -1.541 0.000 2.335 118 I HA -0.161 4.010 4.170 0.002 0.000 0.251 118 I C 0.757 176.482 176.117 -0.653 0.000 1.129 118 I CA 1.742 62.288 61.300 -1.256 0.000 1.402 118 I CB -0.230 36.672 38.000 -1.830 0.000 1.069 118 I HN 0.602 nan 8.210 nan 0.000 0.424 119 D N 1.524 121.594 120.400 -0.551 0.000 2.363 119 D HA 0.163 4.804 4.640 0.002 0.000 0.226 119 D C 1.017 177.197 176.300 -0.200 0.000 1.020 119 D CA 1.048 54.861 54.000 -0.312 0.000 0.892 119 D CB -0.021 40.623 40.800 -0.261 0.000 0.900 119 D HN 0.595 nan 8.370 nan 0.000 0.531 120 G N 0.940 109.619 108.800 -0.202 0.000 2.757 120 G HA2 -0.157 3.804 3.960 0.002 0.000 0.638 120 G HA3 -0.157 3.804 3.960 0.002 0.000 0.638 120 G C -0.366 174.500 174.900 -0.056 0.000 1.344 120 G CA -0.458 44.591 45.100 -0.086 0.000 0.855 120 G HN 0.178 nan 8.290 nan 0.000 0.537 121 D N -1.228 119.174 120.400 0.004 0.000 3.605 121 D HA -0.159 4.482 4.640 0.002 0.000 0.258 121 D C 0.701 177.026 176.300 0.042 0.000 1.916 121 D CA 1.395 55.409 54.000 0.023 0.000 1.155 121 D CB -0.423 40.381 40.800 0.006 0.000 0.854 121 D HN 0.901 nan 8.370 nan 0.000 1.047 122 R N -0.686 119.847 120.500 0.055 0.000 2.744 122 R HA 0.772 5.113 4.340 0.002 0.000 0.279 122 R C -0.269 176.088 176.300 0.095 0.000 0.977 122 R CA -0.595 55.560 56.100 0.093 0.000 0.906 122 R CB 2.610 32.968 30.300 0.097 0.000 1.197 122 R HN 0.493 nan 8.270 nan 0.000 0.463 123 T N -0.372 114.274 114.554 0.153 0.000 2.661 123 T HA 0.332 4.683 4.350 0.002 0.000 0.305 123 T C -1.329 173.465 174.700 0.156 0.000 1.441 123 T CA -0.367 61.820 62.100 0.145 0.000 0.999 123 T CB 1.938 70.883 68.868 0.129 0.000 1.650 123 T HN 0.435 nan 8.240 nan 0.000 0.489 124 T N 2.559 117.166 114.554 0.089 0.000 2.771 124 T HA 0.749 5.100 4.350 0.002 0.000 0.281 124 T C -1.103 173.587 174.700 -0.017 0.000 0.982 124 T CA -0.316 61.727 62.100 -0.095 0.000 0.978 124 T CB -0.107 68.718 68.868 -0.072 0.000 0.930 124 T HN 0.462 nan 8.240 nan 0.000 0.447 125 F N -0.694 119.157 119.950 -0.165 0.000 2.662 125 F HA 0.738 5.266 4.527 0.002 0.000 0.312 125 F C -0.381 175.294 175.800 -0.208 0.000 1.113 125 F CA -1.247 56.665 58.000 -0.147 0.000 0.951 125 F CB 0.636 39.600 39.000 -0.058 0.000 1.344 125 F HN 0.267 nan 8.300 nan 0.000 0.462 126 T N 1.301 115.848 114.554 -0.012 0.000 2.909 126 T HA 0.468 4.819 4.350 0.002 0.000 0.286 126 T C -0.797 173.817 174.700 -0.143 0.000 1.002 126 T CA -0.610 61.421 62.100 -0.114 0.000 1.074 126 T CB 1.250 70.050 68.868 -0.113 0.000 0.984 126 T HN 0.600 nan 8.240 nan 0.000 0.495 127 Q N 1.115 120.844 119.800 -0.118 0.000 2.353 127 Q HA 0.444 4.785 4.340 0.002 0.000 0.268 127 Q C -1.447 174.499 176.000 -0.089 0.000 1.045 127 Q CA -0.916 54.763 55.803 -0.206 0.000 0.811 127 Q CB 1.802 30.498 28.738 -0.069 0.000 1.305 127 Q HN 0.537 nan 8.270 nan 0.000 0.447 128 Y N 0.765 120.800 120.300 -0.442 0.000 2.360 128 Y HA 0.459 5.010 4.550 0.002 0.000 0.337 128 Y C -0.865 174.690 175.900 -0.575 0.000 1.039 128 Y CA -1.603 56.143 58.100 -0.589 0.000 1.109 128 Y CB 0.983 38.812 38.460 -1.052 0.000 1.201 128 Y HN 0.562 nan 8.280 nan 0.000 0.458 129 W N 0.354 121.548 121.300 -0.178 0.000 2.915 129 W HA 0.658 5.319 4.660 0.002 0.000 0.337 129 W C -0.672 175.967 176.519 0.199 0.000 1.102 129 W CA -0.670 56.724 57.345 0.081 0.000 1.224 129 W CB 1.958 31.479 29.460 0.101 0.000 1.416 129 W HN 0.191 nan 8.180 nan 0.000 0.503 130 S N 1.702 117.806 115.700 0.674 0.000 2.596 130 S HA 0.664 5.135 4.470 0.002 0.000 0.318 130 S C -1.107 173.842 174.600 0.582 0.000 1.097 130 S CA -0.636 57.931 58.200 0.612 0.000 1.080 130 S CB 0.999 64.536 63.200 0.561 0.000 0.991 130 S HN 0.211 nan 8.310 nan 0.000 0.471 131 V N 4.451 124.670 119.914 0.508 0.000 2.444 131 V HA 0.441 4.562 4.120 0.002 0.000 0.294 131 V C 0.445 176.738 176.094 0.332 0.000 1.022 131 V CA -0.939 61.595 62.300 0.390 0.000 0.850 131 V CB 1.421 33.345 31.823 0.169 0.000 0.992 131 V HN 0.760 nan 8.190 nan 0.000 0.426 132 R N 2.493 123.164 120.500 0.285 0.000 2.640 132 R HA 0.042 4.383 4.340 0.002 0.000 0.270 132 R C 1.277 177.654 176.300 0.129 0.000 1.024 132 R CA 0.329 56.364 56.100 -0.110 0.000 1.085 132 R CB 0.494 30.713 30.300 -0.135 0.000 0.963 132 R HN 0.748 nan 8.270 nan 0.000 0.426 133 Q N 0.585 120.410 119.800 0.041 0.000 2.167 133 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 133 Q C 0.193 176.338 176.000 0.242 0.000 0.970 133 Q CA 1.302 57.175 55.803 0.116 0.000 0.855 133 Q CB 0.242 29.017 28.738 0.061 0.000 0.911 133 Q HN 0.653 nan 8.270 nan 0.000 0.438 134 S N -0.514 115.317 115.700 0.218 0.000 2.570 134 S HA 0.450 4.921 4.470 0.002 0.000 0.286 134 S C -0.914 173.726 174.600 0.067 0.000 1.099 134 S CA -1.158 57.158 58.200 0.193 0.000 0.913 134 S CB 2.130 65.375 63.200 0.076 0.000 1.085 134 S HN -0.041 nan 8.310 nan 0.000 0.480 135 K N 1.119 121.389 120.400 -0.218 0.000 2.448 135 K HA 0.129 4.450 4.320 0.002 0.000 0.278 135 K C 0.256 176.769 176.600 -0.144 0.000 1.009 135 K CA -0.089 55.945 56.287 -0.422 0.000 0.995 135 K CB 0.452 32.607 32.500 -0.575 0.000 0.917 135 K HN 0.501 nan 8.250 nan 0.000 0.481 136 R N 3.676 124.129 120.500 -0.078 0.000 2.389 136 R HA 0.122 4.463 4.340 0.002 0.000 0.295 136 R C -2.251 174.052 176.300 0.005 0.000 1.075 136 R CA -1.528 54.571 56.100 -0.002 0.000 1.005 136 R CB 0.408 30.750 30.300 0.070 0.000 0.987 136 R HN 0.325 nan 8.270 nan 0.000 0.452 137 P HA 0.005 nan 4.420 nan 0.000 0.267 137 P C -0.800 176.535 177.300 0.059 0.000 1.200 137 P CA 0.057 63.179 63.100 0.036 0.000 0.772 137 P CB 0.912 32.630 31.700 0.030 0.000 0.855 138 T N -1.788 112.823 114.554 0.096 0.000 2.948 138 T HA 0.596 4.947 4.350 0.002 0.000 0.285 138 T C 0.925 175.690 174.700 0.108 0.000 1.019 138 T CA -0.052 62.124 62.100 0.126 0.000 1.013 138 T CB 1.466 70.461 68.868 0.211 0.000 1.117 138 T HN 0.691 nan 8.240 nan 0.000 0.533 139 G N 0.186 109.054 108.800 0.114 0.000 2.194 139 G HA2 -0.176 3.785 3.960 0.002 0.000 0.236 139 G HA3 -0.176 3.785 3.960 0.002 0.000 0.236 139 G C 0.187 175.131 174.900 0.073 0.000 0.987 139 G CA 0.137 45.295 45.100 0.097 0.000 0.635 139 G HN 1.004 nan 8.290 nan 0.000 0.520 140 S N 0.215 115.943 115.700 0.047 0.000 2.704 140 S HA 0.641 5.112 4.470 0.002 0.000 0.305 140 S C -0.176 174.427 174.600 0.004 0.000 1.107 140 S CA -0.731 57.488 58.200 0.032 0.000 0.993 140 S CB 1.085 64.293 63.200 0.014 0.000 1.110 140 S HN 0.309 nan 8.310 nan 0.000 0.534 141 N N 2.051 120.779 118.700 0.047 0.000 2.405 141 N HA 0.442 5.183 4.740 0.002 0.000 0.260 141 N C -0.503 174.942 175.510 -0.108 0.000 1.152 141 N CA 0.001 53.095 53.050 0.073 0.000 0.948 141 N CB 0.795 39.417 38.487 0.226 0.000 1.111 141 N HN 0.649 nan 8.380 nan 0.000 0.485 142 A N 1.926 124.521 122.820 -0.375 0.000 2.337 142 A HA 0.787 5.108 4.320 0.002 0.000 0.331 142 A C -0.076 177.285 177.584 -0.371 0.000 1.137 142 A CA -0.497 51.280 52.037 -0.434 0.000 0.807 142 A CB 1.010 19.552 19.000 -0.765 0.000 1.250 142 A HN 0.438 nan 8.150 nan 0.000 0.468 143 T N 1.477 115.946 114.554 -0.141 0.000 2.861 143 T HA 0.580 4.931 4.350 0.002 0.000 0.287 143 T C -0.675 174.073 174.700 0.080 0.000 1.003 143 T CA -0.028 62.042 62.100 -0.049 0.000 0.977 143 T CB 0.876 69.729 68.868 -0.025 0.000 0.996 143 T HN 0.435 nan 8.240 nan 0.000 0.448 144 I N 2.631 123.266 120.570 0.109 0.000 2.420 144 I HA 0.236 4.407 4.170 0.002 0.000 0.282 144 I C 0.083 176.271 176.117 0.119 0.000 1.019 144 I CA -0.620 60.771 61.300 0.152 0.000 1.130 144 I CB 1.612 39.704 38.000 0.153 0.000 1.262 144 I HN 0.552 nan 8.210 nan 0.000 0.454 145 T N 6.593 121.219 114.554 0.120 0.000 3.176 145 T HA 0.073 4.424 4.350 0.002 0.000 0.301 145 T C 0.918 175.696 174.700 0.129 0.000 1.115 145 T CA -0.193 61.953 62.100 0.077 0.000 1.027 145 T CB -0.134 68.747 68.868 0.020 0.000 1.063 145 T HN 0.391 nan 8.240 nan 0.000 0.669 146 F N 2.972 122.889 119.950 -0.055 0.000 2.202 146 F HA -0.137 4.391 4.527 0.002 0.000 0.301 146 F C 2.510 178.195 175.800 -0.192 0.000 1.082 146 F CA 1.402 59.333 58.000 -0.115 0.000 1.313 146 F CB -0.520 38.382 39.000 -0.163 0.000 1.024 146 F HN 0.486 nan 8.300 nan 0.000 0.495 147 T N -0.352 114.070 114.554 -0.219 0.000 2.803 147 T HA -0.236 4.115 4.350 0.002 0.000 0.269 147 T C 1.827 176.309 174.700 -0.362 0.000 1.052 147 T CA 2.211 64.120 62.100 -0.319 0.000 1.136 147 T CB -0.554 68.256 68.868 -0.097 0.000 0.864 147 T HN 0.513 nan 8.240 nan 0.000 0.467 148 N N -0.563 117.951 118.700 -0.310 0.000 2.166 148 N HA -0.106 4.635 4.740 0.002 0.000 0.186 148 N C 1.873 177.030 175.510 -0.589 0.000 1.019 148 N CA 1.132 53.953 53.050 -0.382 0.000 0.856 148 N CB -0.113 38.152 38.487 -0.371 0.000 0.993 148 N HN 0.520 nan 8.380 nan 0.000 0.426 149 H N 0.094 118.773 119.070 -0.652 0.000 2.333 149 H HA 0.007 4.564 4.556 0.002 0.000 0.302 149 H C 2.299 176.768 175.328 -1.432 0.000 1.075 149 H CA 0.921 56.333 56.048 -1.060 0.000 1.348 149 H CB -0.217 28.870 29.762 -1.125 0.000 1.393 149 H HN 0.050 nan 8.280 nan 0.000 0.509 150 V N 2.128 121.332 119.914 -1.185 0.000 2.332 150 V HA -0.260 3.861 4.120 0.002 0.000 0.248 150 V C 2.115 177.957 176.094 -0.420 0.000 1.055 150 V CA 1.756 63.552 62.300 -0.841 0.000 1.038 150 V CB -0.365 30.981 31.823 -0.796 0.000 0.651 150 V HN 0.452 nan 8.190 nan 0.000 0.450 151 N N 0.426 118.896 118.700 -0.383 0.000 2.142 151 N HA -0.082 4.659 4.740 0.002 0.000 0.186 151 N C 1.895 177.304 175.510 -0.167 0.000 1.023 151 N CA 1.636 54.553 53.050 -0.222 0.000 0.852 151 N CB -0.503 37.869 38.487 -0.193 0.000 0.998 151 N HN 0.490 nan 8.380 nan 0.000 0.424 152 A N 0.671 123.365 122.820 -0.211 0.000 1.902 152 A HA -0.116 4.205 4.320 0.002 0.000 0.217 152 A C 1.862 179.542 177.584 0.161 0.000 1.181 152 A CA 0.948 52.950 52.037 -0.058 0.000 0.623 152 A CB -0.817 18.130 19.000 -0.088 0.000 0.818 152 A HN 0.300 nan 8.150 nan 0.000 0.443 153 W N 0.238 121.486 121.300 -0.087 0.000 2.358 153 W HA -0.070 4.590 4.660 0.001 0.000 0.303 153 W C 2.246 178.680 176.519 -0.141 0.000 1.208 153 W CA 1.088 58.352 57.345 -0.135 0.000 1.274 153 W CB -0.918 28.401 29.460 -0.235 0.000 1.138 153 W HN 0.392 nan 8.180 nan 0.000 0.515 154 K N 0.842 121.294 120.400 0.085 0.000 2.103 154 K HA -0.191 4.130 4.320 0.002 0.000 0.207 154 K C 2.238 178.810 176.600 -0.046 0.000 1.048 154 K CA 2.074 58.363 56.287 0.003 0.000 0.930 154 K CB -0.312 32.172 32.500 -0.028 0.000 0.716 154 K HN 0.075 nan 8.250 nan 0.000 0.444 155 S N -0.690 114.954 115.700 -0.093 0.000 2.474 155 S HA -0.138 4.333 4.470 0.002 0.000 0.235 155 S C 0.903 175.288 174.600 -0.359 0.000 0.997 155 S CA 0.958 59.020 58.200 -0.231 0.000 0.949 155 S CB -0.376 62.639 63.200 -0.308 0.000 0.766 155 S HN 0.464 nan 8.310 nan 0.000 0.517 156 H N 0.452 119.484 119.070 -0.064 0.000 2.487 156 H HA 0.484 5.041 4.556 0.001 0.000 0.290 156 H C 1.408 176.674 175.328 -0.103 0.000 1.081 156 H CA -0.004 55.990 56.048 -0.090 0.000 1.116 156 H CB 0.218 29.908 29.762 -0.121 0.000 1.560 156 H HN 0.476 nan 8.280 nan 0.000 0.548 157 G N 1.045 109.833 108.800 -0.020 0.000 2.153 157 G HA2 -0.346 3.615 3.960 0.002 0.000 0.252 157 G HA3 -0.346 3.615 3.960 0.002 0.000 0.252 157 G C 0.231 175.092 174.900 -0.065 0.000 0.994 157 G CA 0.126 45.208 45.100 -0.030 0.000 0.698 157 G HN 0.358 nan 8.290 nan 0.000 0.521 158 M N 1.205 120.716 119.600 -0.149 0.000 2.495 158 M HA 0.296 4.777 4.480 0.002 0.000 0.346 158 M C -0.029 176.186 176.300 -0.142 0.000 1.251 158 M CA -0.233 54.811 55.300 -0.426 0.000 1.249 158 M CB 0.314 32.317 32.600 -0.996 0.000 1.229 158 M HN 0.234 nan 8.290 nan 0.000 0.450 159 N N 2.204 120.956 118.700 0.087 0.000 2.438 159 N HA 0.526 5.267 4.740 0.002 0.000 0.282 159 N C -0.860 174.791 175.510 0.234 0.000 1.037 159 N CA -0.521 52.614 53.050 0.142 0.000 0.942 159 N CB 1.471 40.002 38.487 0.072 0.000 1.136 159 N HN 0.474 nan 8.380 nan 0.000 0.481 160 L N 0.819 122.139 121.223 0.160 0.000 2.466 160 L HA 0.399 4.740 4.340 0.002 0.000 0.257 160 L C 1.493 178.285 176.870 -0.130 0.000 1.189 160 L CA -0.564 54.268 54.840 -0.013 0.000 0.813 160 L CB 0.444 42.425 42.059 -0.131 0.000 1.118 160 L HN 0.581 nan 8.230 nan 0.000 0.471 161 G N -0.480 108.151 108.800 -0.281 0.000 2.634 161 G HA2 0.198 4.159 3.960 0.002 0.000 0.255 161 G HA3 0.198 4.159 3.960 0.002 0.000 0.255 161 G C 0.795 175.549 174.900 -0.243 0.000 1.205 161 G CA 0.134 45.090 45.100 -0.239 0.000 0.884 161 G HN 0.756 nan 8.290 nan 0.000 0.549 162 S N -1.336 114.295 115.700 -0.115 0.000 2.501 162 S HA 0.018 4.489 4.470 0.002 0.000 0.220 162 S C 0.810 175.434 174.600 0.040 0.000 0.997 162 S CA 0.035 58.237 58.200 0.003 0.000 0.919 162 S CB -0.064 63.155 63.200 0.031 0.000 0.778 162 S HN 0.607 nan 8.310 nan 0.000 0.523 163 N N 0.349 119.006 118.700 -0.073 0.000 2.501 163 N HA 0.214 4.954 4.740 0.002 0.000 0.245 163 N C -1.777 173.683 175.510 -0.084 0.000 0.974 163 N CA -0.641 52.404 53.050 -0.008 0.000 0.941 163 N CB 0.677 39.141 38.487 -0.039 0.000 1.122 163 N HN 0.262 nan 8.380 nan 0.000 0.507 164 W N 3.217 124.497 121.300 -0.033 0.000 2.287 164 W HA 0.455 5.115 4.660 0.001 0.000 0.313 164 W C 0.608 177.087 176.519 -0.068 0.000 1.267 164 W CA -0.242 57.084 57.345 -0.032 0.000 1.201 164 W CB 0.894 30.348 29.460 -0.011 0.000 1.196 164 W HN 0.440 nan 8.180 nan 0.000 0.536 165 A N 3.661 126.495 122.820 0.024 0.000 3.068 165 A HA 0.667 4.988 4.320 0.002 0.000 0.229 165 A C -0.821 176.706 177.584 -0.095 0.000 1.561 165 A CA -0.588 51.377 52.037 -0.119 0.000 0.876 165 A CB -0.404 18.387 19.000 -0.347 0.000 1.700 165 A HN 0.605 nan 8.150 nan 0.000 0.535 166 Y N -1.115 119.072 120.300 -0.190 0.000 2.385 166 Y HA 0.487 5.038 4.550 0.002 0.000 0.346 166 Y C 0.132 175.984 175.900 -0.080 0.000 1.270 166 Y CA -0.152 57.783 58.100 -0.275 0.000 1.472 166 Y CB 0.327 38.309 38.460 -0.797 0.000 1.354 166 Y HN 0.665 nan 8.280 nan 0.000 0.611 167 Q N 2.450 122.420 119.800 0.283 0.000 2.309 167 Q HA 0.615 4.956 4.340 0.002 0.000 0.254 167 Q C -2.030 174.181 176.000 0.352 0.000 0.938 167 Q CA -0.822 55.134 55.803 0.255 0.000 0.789 167 Q CB 1.884 30.795 28.738 0.289 0.000 1.313 167 Q HN 0.930 nan 8.270 nan 0.000 0.438 168 V N 0.786 120.859 119.914 0.265 0.000 3.078 168 V HA 0.721 4.842 4.120 0.002 0.000 0.311 168 V C -0.985 175.198 176.094 0.150 0.000 1.138 168 V CA -1.212 61.210 62.300 0.204 0.000 1.007 168 V CB 2.078 33.994 31.823 0.156 0.000 1.045 168 V HN 0.873 nan 8.190 nan 0.000 0.432 169 M N 3.429 123.101 119.600 0.120 0.000 2.063 169 M HA 0.832 5.313 4.480 0.002 0.000 0.348 169 M C -0.173 176.194 176.300 0.111 0.000 1.180 169 M CA -0.160 55.182 55.300 0.071 0.000 1.059 169 M CB -0.095 32.538 32.600 0.055 0.000 1.544 169 M HN 1.303 nan 8.290 nan 0.000 0.447 170 A N 3.149 126.010 122.820 0.068 0.000 2.350 170 A HA 0.902 5.223 4.320 0.002 0.000 0.318 170 A C -0.662 176.989 177.584 0.112 0.000 1.132 170 A CA -0.679 51.395 52.037 0.062 0.000 0.811 170 A CB 1.171 20.130 19.000 -0.068 0.000 1.313 170 A HN 0.645 nan 8.150 nan 0.000 0.454 171 T N 1.337 115.982 114.554 0.152 0.000 2.791 171 T HA 0.489 4.840 4.350 0.002 0.000 0.288 171 T C -0.597 174.042 174.700 -0.101 0.000 0.999 171 T CA -0.165 62.050 62.100 0.192 0.000 0.952 171 T CB 0.736 69.847 68.868 0.406 0.000 0.938 171 T HN 0.673 nan 8.240 nan 0.000 0.444 172 E N 2.285 122.368 120.200 -0.194 0.000 2.199 172 E HA 0.683 5.034 4.350 0.002 0.000 0.269 172 E C -0.478 175.642 176.600 -0.801 0.000 0.899 172 E CA -0.812 55.255 56.400 -0.555 0.000 0.772 172 E CB 1.301 30.882 29.700 -0.198 0.000 1.155 172 E HN 0.732 nan 8.360 nan 0.000 0.408 173 G N 2.248 110.178 108.800 -1.450 0.000 2.574 173 G HA2 0.462 4.423 3.960 0.002 0.000 0.299 173 G HA3 0.462 4.423 3.960 0.002 0.000 0.299 173 G C -2.158 172.540 174.900 -0.337 0.000 1.298 173 G CA -0.538 44.059 45.100 -0.838 0.000 0.952 173 G HN 0.425 nan 8.290 nan 0.000 0.477 174 Y N 0.577 120.786 120.300 -0.152 0.000 2.315 174 Y HA 0.340 4.891 4.550 0.002 0.000 0.324 174 Y C 0.415 176.356 175.900 0.069 0.000 1.062 174 Y CA -0.685 57.396 58.100 -0.032 0.000 1.159 174 Y CB 1.236 39.659 38.460 -0.062 0.000 1.145 174 Y HN 0.786 nan 8.280 nan 0.000 0.442 175 Q N 3.200 122.739 119.800 -0.435 0.000 2.431 175 Q HA -0.202 4.139 4.340 0.002 0.000 0.344 175 Q C -0.445 175.527 176.000 -0.047 0.000 1.384 175 Q CA 1.388 56.998 55.803 -0.321 0.000 0.984 175 Q CB -1.335 27.049 28.738 -0.589 0.000 1.204 175 Q HN 0.730 nan 8.270 nan 0.000 0.392 176 S N -2.283 113.512 115.700 0.159 0.000 2.790 176 S HA 0.838 5.309 4.470 0.002 0.000 0.292 176 S C -0.631 174.162 174.600 0.322 0.000 1.197 176 S CA -0.592 57.755 58.200 0.245 0.000 0.851 176 S CB 2.656 66.068 63.200 0.354 0.000 1.217 176 S HN 0.124 nan 8.310 nan 0.000 0.526 177 S N -1.325 114.401 115.700 0.043 0.000 2.588 177 S HA 1.017 5.488 4.470 0.002 0.000 0.275 177 S C -0.098 173.859 174.600 -1.073 0.000 1.130 177 S CA -0.191 57.729 58.200 -0.467 0.000 0.855 177 S CB 1.440 64.477 63.200 -0.271 0.000 1.116 177 S HN 1.763 nan 8.310 nan 0.000 0.472 178 G N 0.463 108.246 108.800 -1.696 0.000 2.333 178 G HA2 0.501 4.462 3.960 0.002 0.000 0.288 178 G HA3 0.501 4.462 3.960 0.002 0.000 0.288 178 G C -1.771 172.257 174.900 -1.453 0.000 1.286 178 G CA -0.517 43.608 45.100 -1.625 0.000 0.865 178 G HN 0.789 nan 8.290 nan 0.000 0.506 179 S N -1.012 114.164 115.700 -0.874 0.000 2.541 179 S HA 0.902 5.373 4.470 0.002 0.000 0.271 179 S C -0.482 174.194 174.600 0.128 0.000 1.133 179 S CA 0.052 58.130 58.200 -0.203 0.000 0.876 179 S CB 1.755 64.875 63.200 -0.133 0.000 1.105 179 S HN 1.919 nan 8.310 nan 0.000 0.470 180 S N 1.796 117.723 115.700 0.380 0.000 2.550 180 S HA 0.745 5.215 4.470 0.002 0.000 0.270 180 S C -1.762 172.997 174.600 0.266 0.000 1.145 180 S CA -0.813 57.652 58.200 0.442 0.000 0.852 180 S CB 1.930 65.576 63.200 0.743 0.000 1.119 180 S HN 0.590 nan 8.310 nan 0.000 0.465 181 N N 1.141 119.946 118.700 0.175 0.000 2.519 181 N HA 0.515 5.256 4.740 0.002 0.000 0.291 181 N C -1.930 173.569 175.510 -0.020 0.000 1.107 181 N CA -0.225 52.845 53.050 0.035 0.000 0.904 181 N CB 2.039 40.568 38.487 0.070 0.000 1.500 181 N HN 0.634 nan 8.380 nan 0.000 0.510 182 V N 1.791 121.542 119.914 -0.271 0.000 2.789 182 V HA 0.585 4.706 4.120 0.002 0.000 0.311 182 V C -0.148 175.895 176.094 -0.084 0.000 1.073 182 V CA -0.590 61.606 62.300 -0.172 0.000 0.921 182 V CB 2.073 33.721 31.823 -0.292 0.000 1.009 182 V HN 0.605 nan 8.190 nan 0.000 0.426 183 T N 3.149 117.815 114.554 0.187 0.000 2.812 183 T HA 0.676 5.027 4.350 0.002 0.000 0.282 183 T C -0.576 174.436 174.700 0.520 0.000 0.990 183 T CA -0.413 61.876 62.100 0.315 0.000 0.960 183 T CB 1.619 70.662 68.868 0.293 0.000 0.948 183 T HN 0.416 nan 8.240 nan 0.000 0.438 184 V N 4.218 124.426 119.914 0.491 0.000 2.555 184 V HA 0.853 4.974 4.120 0.002 0.000 0.302 184 V C -0.710 175.735 176.094 0.585 0.000 1.038 184 V CA -0.915 61.656 62.300 0.451 0.000 0.887 184 V CB 1.361 33.348 31.823 0.274 0.000 0.991 184 V HN 1.055 nan 8.190 nan 0.000 0.434 185 W N 0.000 121.478 121.300 0.297 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.539 57.345 0.323 0.000 1.226 185 W CB 0.000 29.584 29.460 0.206 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535