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 2dcy_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 NATITFSNHV 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 0.000 177.850 177.584 0.443 0.000 1.274 1 A CA 0.000 52.283 52.037 0.410 0.000 0.836 1 A CB 0.000 19.255 19.000 0.425 0.000 0.831 2 S N 1.132 117.036 115.700 0.340 0.000 2.576 2 S HA 0.567 5.039 4.470 0.005 0.000 0.276 2 S C 0.749 175.497 174.600 0.246 0.000 1.339 2 S CA 0.447 58.797 58.200 0.250 0.000 1.039 2 S CB 0.675 63.979 63.200 0.173 0.000 0.902 2 S HN 1.276 nan 8.310 nan 0.000 0.516 3 T N -0.860 113.699 114.554 0.009 0.000 2.922 3 T HA 0.520 4.873 4.350 0.005 0.000 0.285 3 T C -0.155 174.477 174.700 -0.114 0.000 1.005 3 T CA -0.745 61.160 62.100 -0.325 0.000 1.061 3 T CB 1.153 69.790 68.868 -0.384 0.000 1.007 3 T HN 0.623 nan 8.240 nan 0.000 0.502 4 D N -1.120 119.221 120.400 -0.099 0.000 2.539 4 D HA 0.136 4.779 4.640 0.005 0.000 0.232 4 D C -0.573 175.806 176.300 0.132 0.000 1.256 4 D CA -0.329 53.705 54.000 0.057 0.000 0.810 4 D CB -0.207 40.675 40.800 0.136 0.000 1.090 4 D HN 0.541 nan 8.370 nan 0.000 0.519 5 Y N 0.713 120.988 120.300 -0.042 0.000 2.442 5 Y HA 0.476 5.028 4.550 0.004 0.000 0.344 5 Y C -1.755 174.186 175.900 0.068 0.000 0.976 5 Y CA -1.510 56.601 58.100 0.018 0.000 1.040 5 Y CB 1.802 40.278 38.460 0.026 0.000 1.228 5 Y HN 0.103 nan 8.280 nan 0.000 0.451 6 W N 8.571 129.386 121.300 -0.809 0.000 2.475 6 W HA 0.436 5.099 4.660 0.004 0.000 0.320 6 W C -1.622 174.376 176.519 -0.869 0.000 1.022 6 W CA -0.841 56.126 57.345 -0.630 0.000 1.240 6 W CB 1.819 31.042 29.460 -0.396 0.000 1.328 6 W HN 0.647 nan 8.180 nan 0.000 0.439 7 Q N 5.270 124.472 119.800 -0.997 0.000 2.290 7 Q HA 0.259 4.602 4.340 0.005 0.000 0.259 7 Q C -1.462 173.869 176.000 -1.114 0.000 0.941 7 Q CA 0.034 55.327 55.803 -0.850 0.000 0.912 7 Q CB 1.110 29.594 28.738 -0.424 0.000 1.244 7 Q HN 0.582 nan 8.270 nan 0.000 0.441 8 N N 4.343 122.601 118.700 -0.737 0.000 2.747 8 N HA 0.288 5.031 4.740 0.005 0.000 0.262 8 N C -2.270 173.165 175.510 -0.124 0.000 1.261 8 N CA -0.377 52.351 53.050 -0.536 0.000 0.809 8 N CB 0.502 38.601 38.487 -0.645 0.000 1.450 8 N HN 0.630 nan 8.380 nan 0.000 0.560 9 W N 3.470 124.662 121.300 -0.180 0.000 2.915 9 W HA 0.570 5.233 4.660 0.004 0.000 0.337 9 W C -1.282 175.248 176.519 0.019 0.000 1.102 9 W CA -0.331 56.974 57.345 -0.067 0.000 1.224 9 W CB 1.871 31.310 29.460 -0.034 0.000 1.416 9 W HN 0.148 nan 8.180 nan 0.000 0.503 10 T N 3.114 116.995 114.554 -1.121 0.000 2.900 10 T HA 0.180 4.533 4.350 0.005 0.000 0.303 10 T C 0.151 173.900 174.700 -1.585 0.000 1.142 10 T CA -0.249 61.175 62.100 -1.126 0.000 1.007 10 T CB 1.225 69.814 68.868 -0.464 0.000 1.156 10 T HN 0.542 nan 8.240 nan 0.000 0.490 11 D N 1.215 120.936 120.400 -1.132 0.000 2.349 11 D HA 0.243 4.885 4.640 0.005 0.000 0.224 11 D C 1.504 177.661 176.300 -0.239 0.000 1.029 11 D CA 0.912 54.613 54.000 -0.500 0.000 0.879 11 D CB -0.378 40.364 40.800 -0.097 0.000 0.906 11 D HN 1.130 nan 8.370 nan 0.000 0.528 12 G N -1.148 107.494 108.800 -0.263 0.000 2.213 12 G HA2 -0.146 3.816 3.960 0.005 0.000 0.236 12 G HA3 -0.146 3.816 3.960 0.005 0.000 0.236 12 G C 0.617 175.460 174.900 -0.094 0.000 0.991 12 G CA -0.079 44.934 45.100 -0.145 0.000 0.629 12 G HN 0.792 nan 8.290 nan 0.000 0.517 13 G N -0.015 108.737 108.800 -0.080 0.000 2.444 13 G HA2 0.691 4.653 3.960 0.005 0.000 0.268 13 G HA3 0.691 4.653 3.960 0.005 0.000 0.268 13 G C 1.192 176.066 174.900 -0.044 0.000 1.203 13 G CA 1.255 46.329 45.100 -0.043 0.000 0.835 13 G HN 1.827 nan 8.290 nan 0.000 0.543 14 G N 0.196 108.976 108.800 -0.033 0.000 2.598 14 G HA2 -0.148 3.814 3.960 0.005 0.000 0.269 14 G HA3 -0.148 3.814 3.960 0.005 0.000 0.269 14 G C -0.266 174.604 174.900 -0.050 0.000 1.289 14 G CA 0.234 45.316 45.100 -0.029 0.000 0.926 14 G HN 0.963 nan 8.290 nan 0.000 0.567 15 I N 0.316 120.857 120.570 -0.049 0.000 2.447 15 I HA 0.465 4.638 4.170 0.005 0.000 0.287 15 I C 0.078 176.141 176.117 -0.089 0.000 1.023 15 I CA -0.621 60.641 61.300 -0.063 0.000 1.083 15 I CB 1.380 39.357 38.000 -0.039 0.000 1.245 15 I HN 0.390 nan 8.210 nan 0.000 0.434 16 V N 6.480 126.306 119.914 -0.147 0.000 2.334 16 V HA 0.336 4.458 4.120 0.005 0.000 0.281 16 V C 0.416 176.462 176.094 -0.079 0.000 1.016 16 V CA -0.674 61.497 62.300 -0.214 0.000 0.832 16 V CB 1.624 33.177 31.823 -0.451 0.000 0.999 16 V HN 0.724 nan 8.190 nan 0.000 0.439 17 N N 3.912 122.613 118.700 0.001 0.000 2.801 17 N HA 0.520 5.263 4.740 0.005 0.000 0.235 17 N C -0.231 175.355 175.510 0.127 0.000 1.069 17 N CA -0.314 52.769 53.050 0.055 0.000 0.946 17 N CB 0.754 39.270 38.487 0.049 0.000 1.212 17 N HN 0.802 nan 8.380 nan 0.000 0.509 18 A N 3.207 126.125 122.820 0.163 0.000 2.260 18 A HA 0.465 4.788 4.320 0.005 0.000 0.314 18 A C -0.396 177.425 177.584 0.394 0.000 1.257 18 A CA -0.470 51.763 52.037 0.325 0.000 0.871 18 A CB 0.951 20.133 19.000 0.303 0.000 1.166 18 A HN 0.379 nan 8.150 nan 0.000 0.522 19 V N 3.727 123.847 119.914 0.343 0.000 2.409 19 V HA 0.229 4.352 4.120 0.005 0.000 0.291 19 V C -0.015 176.004 176.094 -0.125 0.000 1.020 19 V CA -0.905 61.455 62.300 0.100 0.000 0.848 19 V CB 1.560 33.427 31.823 0.074 0.000 0.990 19 V HN 0.901 nan 8.190 nan 0.000 0.430 20 N N 4.213 122.544 118.700 -0.616 0.000 2.415 20 N HA 0.288 5.031 4.740 0.005 0.000 0.250 20 N C 0.328 175.584 175.510 -0.424 0.000 1.127 20 N CA 0.273 52.697 53.050 -1.045 0.000 0.945 20 N CB 1.290 38.783 38.487 -1.656 0.000 1.196 20 N HN 0.794 nan 8.380 nan 0.000 0.499 21 G N 1.390 110.070 108.800 -0.199 0.000 2.510 21 G HA2 0.265 4.228 3.960 0.005 0.000 0.280 21 G HA3 0.265 4.228 3.960 0.005 0.000 0.280 21 G C -0.433 174.418 174.900 -0.082 0.000 1.386 21 G CA -0.488 44.558 45.100 -0.090 0.000 1.047 21 G HN 0.620 nan 8.290 nan 0.000 0.527 22 S N -0.994 114.682 115.700 -0.041 0.000 2.576 22 S HA 0.521 4.993 4.470 0.005 0.000 0.276 22 S C 1.162 175.757 174.600 -0.008 0.000 1.339 22 S CA 0.399 58.580 58.200 -0.032 0.000 1.039 22 S CB 0.686 63.872 63.200 -0.023 0.000 0.902 22 S HN 2.379 nan 8.310 nan 0.000 0.516 23 G N 2.433 111.229 108.800 -0.006 0.000 2.583 23 G HA2 -0.212 3.751 3.960 0.005 0.000 0.292 23 G HA3 -0.212 3.751 3.960 0.005 0.000 0.292 23 G C 0.747 175.675 174.900 0.047 0.000 1.203 23 G CA 0.222 45.333 45.100 0.019 0.000 0.987 23 G HN 1.835 nan 8.290 nan 0.000 0.554 24 G N 0.805 109.662 108.800 0.095 0.000 3.088 24 G HA2 0.283 4.245 3.960 0.005 0.000 0.212 24 G HA3 0.283 4.245 3.960 0.005 0.000 0.212 24 G C 0.585 175.612 174.900 0.212 0.000 1.173 24 G CA 0.917 46.113 45.100 0.161 0.000 0.779 24 G HN 0.788 nan 8.290 nan 0.000 0.540 25 N N -0.081 118.711 118.700 0.152 0.000 2.509 25 N HA 0.452 5.195 4.740 0.005 0.000 0.287 25 N C -1.101 174.539 175.510 0.217 0.000 1.121 25 N CA -0.461 52.679 53.050 0.149 0.000 0.977 25 N CB 1.283 39.815 38.487 0.075 0.000 1.167 25 N HN 0.209 nan 8.380 nan 0.000 0.476 26 Y N -0.882 119.500 120.300 0.136 0.000 2.638 26 Y HA 0.562 5.115 4.550 0.005 0.000 0.335 26 Y C -1.312 174.707 175.900 0.199 0.000 1.155 26 Y CA -1.067 57.127 58.100 0.156 0.000 1.046 26 Y CB 0.762 39.425 38.460 0.338 0.000 1.303 26 Y HN 0.444 nan 8.280 nan 0.000 0.460 27 S N 0.553 116.453 115.700 0.333 0.000 2.595 27 S HA 0.907 5.379 4.470 0.005 0.000 0.281 27 S C -1.806 173.046 174.600 0.420 0.000 1.117 27 S CA -0.765 57.593 58.200 0.262 0.000 0.873 27 S CB 1.786 65.083 63.200 0.162 0.000 1.108 27 S HN 1.012 nan 8.310 nan 0.000 0.477 28 V N 1.383 121.539 119.914 0.403 0.000 2.686 28 V HA 0.587 4.710 4.120 0.005 0.000 0.306 28 V C -1.229 175.125 176.094 0.433 0.000 1.065 28 V CA -0.775 61.795 62.300 0.449 0.000 0.894 28 V CB 1.619 33.771 31.823 0.548 0.000 1.004 28 V HN 0.969 nan 8.190 nan 0.000 0.424 29 N N 3.360 122.245 118.700 0.309 0.000 2.296 29 N HA 0.800 5.543 4.740 0.005 0.000 0.294 29 N C -1.305 174.332 175.510 0.211 0.000 1.033 29 N CA -0.628 52.531 53.050 0.181 0.000 0.839 29 N CB 2.005 40.524 38.487 0.053 0.000 1.395 29 N HN 0.842 nan 8.380 nan 0.000 0.479 30 W N 1.001 122.247 121.300 -0.090 0.000 3.031 30 W HA 0.812 5.474 4.660 0.004 0.000 0.337 30 W C -1.250 175.205 176.519 -0.108 0.000 1.187 30 W CA -1.064 56.168 57.345 -0.189 0.000 1.166 30 W CB 0.909 30.137 29.460 -0.387 0.000 1.437 30 W HN 0.471 nan 8.180 nan 0.000 0.551 31 S N 0.448 116.190 115.700 0.070 0.000 2.535 31 S HA 0.391 4.864 4.470 0.005 0.000 0.272 31 S C -0.712 173.912 174.600 0.041 0.000 1.149 31 S CA -0.839 57.356 58.200 -0.008 0.000 0.888 31 S CB 1.059 64.221 63.200 -0.064 0.000 1.110 31 S HN 0.973 nan 8.310 nan 0.000 0.463 32 N N 0.378 119.097 118.700 0.032 0.000 2.721 32 N HA -0.201 4.541 4.740 0.005 0.000 0.249 32 N C 0.215 175.738 175.510 0.023 0.000 1.072 32 N CA 1.024 54.081 53.050 0.012 0.000 0.710 32 N CB -1.555 36.924 38.487 -0.013 0.000 0.993 32 N HN 1.042 nan 8.380 nan 0.000 0.547 33 T N -3.807 110.800 114.554 0.087 0.000 2.788 33 T HA 0.593 4.946 4.350 0.005 0.000 0.280 33 T C 1.349 176.052 174.700 0.005 0.000 0.984 33 T CA -0.304 61.850 62.100 0.090 0.000 0.972 33 T CB 1.648 70.674 68.868 0.263 0.000 1.039 33 T HN 0.203 nan 8.240 nan 0.000 0.530 34 G N 0.030 108.847 108.800 0.029 0.000 3.137 34 G HA2 0.250 4.213 3.960 0.005 0.000 0.163 34 G HA3 0.250 4.213 3.960 0.005 0.000 0.163 34 G C -0.169 174.823 174.900 0.154 0.000 1.602 34 G CA -0.761 44.356 45.100 0.029 0.000 1.067 34 G HN 0.951 nan 8.290 nan 0.000 0.568 35 N N -0.643 118.218 118.700 0.269 0.000 2.473 35 N HA 0.537 5.280 4.740 0.005 0.000 0.291 35 N C -1.371 174.255 175.510 0.194 0.000 1.083 35 N CA -0.514 52.717 53.050 0.301 0.000 0.951 35 N CB 1.225 39.967 38.487 0.424 0.000 1.164 35 N HN 0.346 nan 8.380 nan 0.000 0.480 36 F N 0.094 120.089 119.950 0.075 0.000 2.668 36 F HA 0.655 5.185 4.527 0.004 0.000 0.309 36 F C -1.942 173.905 175.800 0.078 0.000 1.117 36 F CA -0.871 57.125 58.000 -0.007 0.000 0.951 36 F CB 0.915 39.800 39.000 -0.191 0.000 1.323 36 F HN 0.015 nan 8.300 nan 0.000 0.451 37 V N 2.607 122.661 119.914 0.233 0.000 2.668 37 V HA 0.724 4.847 4.120 0.005 0.000 0.304 37 V C -1.119 174.964 176.094 -0.019 0.000 1.071 37 V CA -0.729 61.537 62.300 -0.055 0.000 0.894 37 V CB 1.609 33.279 31.823 -0.255 0.000 1.008 37 V HN 0.870 nan 8.190 nan 0.000 0.425 38 V N 2.729 122.580 119.914 -0.105 0.000 2.789 38 V HA 1.057 5.180 4.120 0.005 0.000 0.311 38 V C 0.367 176.190 176.094 -0.452 0.000 1.073 38 V CA 0.197 62.299 62.300 -0.330 0.000 0.921 38 V CB 1.958 33.686 31.823 -0.158 0.000 1.009 38 V HN 1.207 nan 8.190 nan 0.000 0.426 39 G N 2.990 111.325 108.800 -0.775 0.000 2.356 39 G HA2 0.501 4.464 3.960 0.005 0.000 0.294 39 G HA3 0.501 4.464 3.960 0.005 0.000 0.294 39 G C -2.013 172.563 174.900 -0.540 0.000 1.423 39 G CA -0.765 43.877 45.100 -0.764 0.000 0.806 39 G HN 0.506 nan 8.290 nan 0.000 0.527 40 K N -0.552 119.679 120.400 -0.281 0.000 2.318 40 K HA 0.802 5.124 4.320 0.005 0.000 0.249 40 K C 0.185 176.735 176.600 -0.083 0.000 0.942 40 K CA -0.135 56.144 56.287 -0.015 0.000 0.808 40 K CB 2.334 34.931 32.500 0.163 0.000 1.189 40 K HN 1.141 nan 8.250 nan 0.000 0.428 41 G N 1.125 109.797 108.800 -0.214 0.000 2.623 41 G HA2 0.172 4.135 3.960 0.005 0.000 0.085 41 G HA3 0.172 4.135 3.960 0.005 0.000 0.085 41 G C -1.791 172.721 174.900 -0.646 0.000 1.116 41 G CA -0.652 44.062 45.100 -0.643 0.000 1.200 41 G HN 0.462 nan 8.290 nan 0.000 0.556 42 W N 1.597 123.026 121.300 0.214 0.000 2.785 42 W HA 0.426 5.088 4.660 0.004 0.000 0.333 42 W C 1.355 177.934 176.519 0.100 0.000 1.062 42 W CA 0.146 57.591 57.345 0.167 0.000 1.233 42 W CB 1.708 31.231 29.460 0.105 0.000 1.413 42 W HN 0.809 nan 8.180 nan 0.000 0.489 43 T N -1.500 113.224 114.554 0.283 0.000 2.788 43 T HA -0.090 4.263 4.350 0.005 0.000 0.268 43 T C 0.709 175.460 174.700 0.084 0.000 1.044 43 T CA 1.307 63.460 62.100 0.088 0.000 1.139 43 T CB -0.210 68.769 68.868 0.186 0.000 0.867 43 T HN 0.205 nan 8.240 nan 0.000 0.454 44 T N 2.056 116.715 114.554 0.175 0.000 2.842 44 T HA 0.623 4.975 4.350 0.005 0.000 0.308 44 T C 0.506 175.299 174.700 0.156 0.000 1.041 44 T CA -0.596 61.596 62.100 0.154 0.000 0.964 44 T CB 1.171 70.111 68.868 0.120 0.000 0.972 44 T HN 0.519 nan 8.240 nan 0.000 0.460 45 G N 1.739 110.670 108.800 0.219 0.000 2.636 45 G HA2 0.462 4.425 3.960 0.005 0.000 0.246 45 G HA3 0.462 4.425 3.960 0.005 0.000 0.246 45 G C -0.345 174.403 174.900 -0.253 0.000 1.216 45 G CA -0.345 44.858 45.100 0.172 0.000 0.854 45 G HN 0.685 nan 8.290 nan 0.000 0.572 46 S N 0.189 115.585 115.700 -0.507 0.000 2.540 46 S HA 0.630 5.102 4.470 0.005 0.000 0.275 46 S C -2.069 172.059 174.600 -0.787 0.000 1.123 46 S CA -1.263 56.419 58.200 -0.862 0.000 0.907 46 S CB 2.537 65.505 63.200 -0.385 0.000 1.081 46 S HN 0.323 nan 8.310 nan 0.000 0.476 47 P HA 0.176 nan 4.420 nan 0.000 0.245 47 P C 0.305 177.136 177.300 -0.781 0.000 1.212 47 P CA 0.423 63.094 63.100 -0.715 0.000 0.774 47 P CB -0.226 31.031 31.700 -0.738 0.000 0.999 48 F N -0.654 119.137 119.950 -0.265 0.000 2.678 48 F HA 0.295 4.825 4.527 0.004 0.000 0.305 48 F C 1.495 177.195 175.800 -0.167 0.000 1.090 48 F CA -0.587 57.294 58.000 -0.200 0.000 1.272 48 F CB -0.035 38.846 39.000 -0.198 0.000 1.060 48 F HN -0.256 nan 8.300 nan 0.000 0.576 49 R N 0.820 121.292 120.500 -0.047 0.000 2.491 49 R HA 0.223 4.566 4.340 0.005 0.000 0.283 49 R C -0.435 175.816 176.300 -0.081 0.000 1.072 49 R CA 0.263 56.274 56.100 -0.148 0.000 1.048 49 R CB 0.544 30.646 30.300 -0.330 0.000 0.983 49 R HN -0.075 nan 8.270 nan 0.000 0.450 50 T N 5.751 120.236 114.554 -0.114 0.000 2.749 50 T HA 0.341 4.693 4.350 0.005 0.000 0.287 50 T C -0.286 174.346 174.700 -0.115 0.000 0.970 50 T CA -0.391 61.669 62.100 -0.068 0.000 0.980 50 T CB 0.456 69.298 68.868 -0.044 0.000 0.924 50 T HN 0.361 nan 8.240 nan 0.000 0.456 51 I N 4.861 125.403 120.570 -0.046 0.000 2.315 51 I HA 0.285 4.458 4.170 0.005 0.000 0.291 51 I C 0.456 176.557 176.117 -0.028 0.000 1.006 51 I CA -0.390 60.930 61.300 0.034 0.000 1.265 51 I CB 0.839 38.923 38.000 0.140 0.000 1.387 51 I HN 0.472 nan 8.210 nan 0.000 0.475 52 N N 6.643 125.196 118.700 -0.246 0.000 2.405 52 N HA 0.544 5.287 4.740 0.005 0.000 0.299 52 N C -1.117 173.942 175.510 -0.752 0.000 1.075 52 N CA -0.479 52.133 53.050 -0.731 0.000 0.884 52 N CB 2.288 39.839 38.487 -1.560 0.000 1.194 52 N HN 0.574 nan 8.380 nan 0.000 0.491 53 Y N -1.104 118.772 120.300 -0.707 0.000 2.638 53 Y HA 0.517 5.070 4.550 0.005 0.000 0.335 53 Y C -1.603 174.279 175.900 -0.030 0.000 1.155 53 Y CA -1.216 56.692 58.100 -0.320 0.000 1.046 53 Y CB 1.488 39.919 38.460 -0.048 0.000 1.303 53 Y HN 0.308 nan 8.280 nan 0.000 0.460 54 N N 1.505 120.401 118.700 0.326 0.000 2.519 54 N HA 0.511 5.254 4.740 0.005 0.000 0.286 54 N C -1.819 173.877 175.510 0.310 0.000 1.079 54 N CA -0.180 53.016 53.050 0.243 0.000 0.878 54 N CB 2.037 40.737 38.487 0.355 0.000 1.375 54 N HN 1.101 nan 8.380 nan 0.000 0.514 55 A N 2.402 125.409 122.820 0.312 0.000 2.506 55 A HA 0.493 4.815 4.320 0.005 0.000 0.320 55 A C 1.320 179.034 177.584 0.215 0.000 1.424 55 A CA -0.110 52.093 52.037 0.277 0.000 1.044 55 A CB -0.319 18.865 19.000 0.306 0.000 1.140 55 A HN 0.744 nan 8.150 nan 0.000 0.538 56 G N 1.314 110.217 108.800 0.170 0.000 2.443 56 G HA2 0.190 4.153 3.960 0.005 0.000 0.219 56 G HA3 0.190 4.153 3.960 0.005 0.000 0.219 56 G C 0.449 175.438 174.900 0.148 0.000 1.131 56 G CA 1.091 46.274 45.100 0.138 0.000 0.775 56 G HN 0.632 nan 8.290 nan 0.000 0.547 57 V N -0.424 119.601 119.914 0.185 0.000 2.638 57 V HA 0.533 4.655 4.120 0.005 0.000 0.306 57 V C -1.353 174.960 176.094 0.365 0.000 1.052 57 V CA -0.989 61.432 62.300 0.203 0.000 0.885 57 V CB 2.327 34.233 31.823 0.139 0.000 0.999 57 V HN 0.357 nan 8.190 nan 0.000 0.424 58 W N 5.805 127.170 121.300 0.108 0.000 2.451 58 W HA 0.676 5.338 4.660 0.004 0.000 0.285 58 W C -0.801 175.791 176.519 0.122 0.000 1.024 58 W CA -0.661 56.773 57.345 0.148 0.000 1.421 58 W CB 1.495 31.042 29.460 0.144 0.000 1.319 58 W HN 0.648 nan 8.180 nan 0.000 0.366 59 A N 6.970 129.573 122.820 -0.361 0.000 3.204 59 A HA 0.385 4.708 4.320 0.005 0.000 0.327 59 A C -2.593 174.676 177.584 -0.525 0.000 0.998 59 A CA -1.170 50.624 52.037 -0.404 0.000 0.891 59 A CB 0.233 19.107 19.000 -0.210 0.000 1.061 59 A HN 0.240 nan 8.150 nan 0.000 0.478 60 P HA 0.096 nan 4.420 nan 0.000 0.271 60 P C -0.792 176.366 177.300 -0.236 0.000 1.216 60 P CA -0.086 62.814 63.100 -0.334 0.000 0.776 60 P CB 0.930 32.480 31.700 -0.251 0.000 0.881 61 N N 1.766 120.354 118.700 -0.186 0.000 2.706 61 N HA 0.437 5.180 4.740 0.005 0.000 0.240 61 N C 0.383 175.888 175.510 -0.008 0.000 1.039 61 N CA 0.323 53.301 53.050 -0.120 0.000 0.888 61 N CB 0.055 38.431 38.487 -0.186 0.000 1.128 61 N HN 0.797 nan 8.380 nan 0.000 0.512 62 G N 2.481 111.312 108.800 0.052 0.000 2.418 62 G HA2 -0.211 3.752 3.960 0.005 0.000 0.206 62 G HA3 -0.211 3.752 3.960 0.005 0.000 0.206 62 G C -0.792 174.232 174.900 0.207 0.000 1.202 62 G CA -0.801 44.371 45.100 0.119 0.000 1.061 62 G HN 0.648 nan 8.290 nan 0.000 0.563 63 N N 1.081 119.919 118.700 0.229 0.000 2.406 63 N HA 0.526 5.268 4.740 0.005 0.000 0.251 63 N C 0.166 175.817 175.510 0.234 0.000 1.069 63 N CA 0.367 53.577 53.050 0.267 0.000 0.947 63 N CB 0.346 38.968 38.487 0.226 0.000 1.111 63 N HN 1.114 nan 8.380 nan 0.000 0.497 64 G N 2.244 111.229 108.800 0.309 0.000 2.718 64 G HA2 0.450 4.413 3.960 0.005 0.000 0.295 64 G HA3 0.450 4.413 3.960 0.005 0.000 0.295 64 G C -2.044 173.223 174.900 0.612 0.000 1.421 64 G CA -0.356 44.920 45.100 0.294 0.000 0.902 64 G HN 0.398 nan 8.290 nan 0.000 0.501 65 Y N -0.253 120.358 120.300 0.518 0.000 2.446 65 Y HA 0.659 5.212 4.550 0.004 0.000 0.345 65 Y C -0.296 175.664 175.900 0.101 0.000 0.984 65 Y CA -1.793 56.557 58.100 0.416 0.000 1.058 65 Y CB 2.277 40.907 38.460 0.285 0.000 1.220 65 Y HN 0.465 nan 8.280 nan 0.000 0.455 66 L N 2.874 124.019 121.223 -0.130 0.000 2.294 66 L HA 0.756 5.099 4.340 0.005 0.000 0.283 66 L C -0.433 176.338 176.870 -0.164 0.000 1.015 66 L CA 0.127 54.627 54.840 -0.568 0.000 0.831 66 L CB 0.961 42.187 42.059 -1.388 0.000 1.217 66 L HN 0.724 nan 8.230 nan 0.000 0.420 67 T N 4.504 119.023 114.554 -0.059 0.000 2.982 67 T HA 0.396 4.749 4.350 0.005 0.000 0.321 67 T C -1.191 173.531 174.700 0.037 0.000 1.229 67 T CA -0.574 61.577 62.100 0.084 0.000 1.044 67 T CB 0.868 69.922 68.868 0.310 0.000 1.184 67 T HN 0.587 nan 8.240 nan 0.000 0.477 68 L N 4.712 125.953 121.223 0.030 0.000 2.483 68 L HA 0.591 4.934 4.340 0.005 0.000 0.276 68 L C -1.194 175.681 176.870 0.009 0.000 1.213 68 L CA 0.337 55.181 54.840 0.008 0.000 0.843 68 L CB 0.186 42.219 42.059 -0.044 0.000 1.107 68 L HN 0.745 nan 8.230 nan 0.000 0.487 69 Y N 3.929 124.067 120.300 -0.270 0.000 2.442 69 Y HA 0.696 5.248 4.550 0.004 0.000 0.330 69 Y C -0.312 175.192 175.900 -0.659 0.000 1.100 69 Y CA -0.067 57.683 58.100 -0.583 0.000 1.034 69 Y CB 1.638 39.855 38.460 -0.405 0.000 1.285 69 Y HN 0.796 nan 8.280 nan 0.000 0.440 70 G N 2.375 109.982 108.800 -1.989 0.000 2.488 70 G HA2 0.457 4.420 3.960 0.005 0.000 0.301 70 G HA3 0.457 4.420 3.960 0.005 0.000 0.301 70 G C -2.528 171.188 174.900 -1.974 0.000 1.339 70 G CA -0.864 43.222 45.100 -1.690 0.000 0.803 70 G HN 0.524 nan 8.290 nan 0.000 0.482 71 W N -0.330 120.274 121.300 -1.160 0.000 3.031 71 W HA 0.693 5.356 4.660 0.005 0.000 0.337 71 W C 0.274 176.484 176.519 -0.516 0.000 1.187 71 W CA -0.355 56.498 57.345 -0.821 0.000 1.166 71 W CB 2.201 31.155 29.460 -0.843 0.000 1.437 71 W HN 0.756 nan 8.180 nan 0.000 0.551 72 T N -1.118 113.287 114.554 -0.248 0.000 2.942 72 T HA 0.831 5.184 4.350 0.005 0.000 0.289 72 T C -0.449 174.086 174.700 -0.275 0.000 1.044 72 T CA -1.091 60.751 62.100 -0.429 0.000 1.023 72 T CB 2.069 70.513 68.868 -0.707 0.000 1.123 72 T HN 0.438 nan 8.240 nan 0.000 0.512 73 R N 0.008 120.342 120.500 -0.276 0.000 2.873 73 R HA 0.672 5.015 4.340 0.005 0.000 0.264 73 R C -0.355 175.839 176.300 -0.177 0.000 1.026 73 R CA -0.931 55.049 56.100 -0.201 0.000 1.002 73 R CB 1.573 31.767 30.300 -0.176 0.000 1.174 73 R HN 0.891 nan 8.270 nan 0.000 0.488 74 S N 0.578 116.205 115.700 -0.122 0.000 3.667 74 S HA -0.087 4.385 4.470 0.005 0.000 0.405 74 S C -2.243 172.305 174.600 -0.087 0.000 0.913 74 S CA 0.246 58.394 58.200 -0.086 0.000 1.288 74 S CB -1.476 61.685 63.200 -0.065 0.000 0.905 74 S HN 0.507 nan 8.310 nan 0.000 0.550 75 P HA 0.535 nan 4.420 nan 0.000 0.284 75 P C -0.111 177.115 177.300 -0.124 0.000 1.287 75 P CA -1.063 61.987 63.100 -0.083 0.000 0.824 75 P CB 0.649 32.320 31.700 -0.048 0.000 1.180 76 L N 1.435 122.604 121.223 -0.091 0.000 2.597 76 L HA 0.155 4.498 4.340 0.005 0.000 0.271 76 L C -0.530 176.298 176.870 -0.070 0.000 1.157 76 L CA 0.830 55.620 54.840 -0.084 0.000 0.928 76 L CB -1.321 40.702 42.059 -0.059 0.000 1.216 76 L HN 0.126 nan 8.230 nan 0.000 0.481 77 I N 4.856 125.334 120.570 -0.153 0.000 2.569 77 I HA 0.316 4.489 4.170 0.005 0.000 0.290 77 I C -0.263 175.573 176.117 -0.468 0.000 1.088 77 I CA -0.511 60.592 61.300 -0.329 0.000 1.047 77 I CB 1.913 39.560 38.000 -0.587 0.000 1.237 77 I HN 0.567 nan 8.210 nan 0.000 0.421 78 E N 6.425 126.186 120.200 -0.731 0.000 2.156 78 E HA 0.476 4.829 4.350 0.005 0.000 0.279 78 E C -1.704 174.320 176.600 -0.961 0.000 0.965 78 E CA -0.426 55.110 56.400 -1.441 0.000 0.789 78 E CB 1.312 30.035 29.700 -1.629 0.000 1.098 78 E HN 0.469 nan 8.360 nan 0.000 0.397 79 Y N 2.103 121.788 120.300 -1.024 0.000 2.576 79 Y HA 0.648 5.201 4.550 0.004 0.000 0.346 79 Y C -1.784 173.711 175.900 -0.676 0.000 1.018 79 Y CA -1.223 56.503 58.100 -0.624 0.000 1.050 79 Y CB 1.019 39.384 38.460 -0.158 0.000 1.280 79 Y HN 0.330 nan 8.280 nan 0.000 0.474 80 Y N 0.406 120.683 120.300 -0.038 0.000 2.470 80 Y HA 0.619 5.172 4.550 0.004 0.000 0.341 80 Y C -1.239 174.827 175.900 0.277 0.000 1.021 80 Y CA -1.374 56.720 58.100 -0.010 0.000 1.025 80 Y CB 2.674 40.941 38.460 -0.321 0.000 1.266 80 Y HN 0.582 nan 8.280 nan 0.000 0.448 81 V N 4.246 124.358 119.914 0.331 0.000 2.325 81 V HA 0.312 4.435 4.120 0.005 0.000 0.280 81 V C -0.711 175.540 176.094 0.261 0.000 1.016 81 V CA -0.860 61.550 62.300 0.184 0.000 0.818 81 V CB 1.117 32.811 31.823 -0.215 0.000 1.019 81 V HN 0.550 nan 8.190 nan 0.000 0.434 82 V N 4.045 124.189 119.914 0.384 0.000 2.389 82 V HA 0.262 4.385 4.120 0.005 0.000 0.264 82 V C 0.741 177.105 176.094 0.449 0.000 1.049 82 V CA 0.019 62.535 62.300 0.361 0.000 0.932 82 V CB 1.208 33.195 31.823 0.273 0.000 1.011 82 V HN 0.776 nan 8.190 nan 0.000 0.475 83 D N 1.859 122.457 120.400 0.331 0.000 2.301 83 D HA 0.139 4.782 4.640 0.005 0.000 0.206 83 D C 0.913 177.331 176.300 0.198 0.000 0.979 83 D CA 0.832 55.016 54.000 0.308 0.000 0.874 83 D CB 0.912 41.874 40.800 0.271 0.000 0.968 83 D HN 0.567 nan 8.370 nan 0.000 0.510 84 S N -1.628 114.165 115.700 0.155 0.000 2.656 84 S HA 0.636 5.108 4.470 0.005 0.000 0.273 84 S C -1.987 172.874 174.600 0.434 0.000 1.168 84 S CA -0.879 57.323 58.200 0.003 0.000 0.817 84 S CB 0.711 63.825 63.200 -0.145 0.000 1.146 84 S HN 0.180 nan 8.310 nan 0.000 0.475 85 W N -0.226 121.424 121.300 0.584 0.000 2.874 85 W HA 0.806 5.469 4.660 0.005 0.000 0.403 85 W C 0.077 176.951 176.519 0.591 0.000 1.144 85 W CA -0.369 57.375 57.345 0.665 0.000 1.175 85 W CB -0.021 29.695 29.460 0.427 0.000 1.483 85 W HN 0.832 nan 8.180 nan 0.000 0.591 86 G N -0.108 109.100 108.800 0.681 0.000 3.223 86 G HA2 0.323 4.286 3.960 0.005 0.000 0.198 86 G HA3 0.323 4.286 3.960 0.005 0.000 0.198 86 G C 0.767 175.921 174.900 0.423 0.000 1.980 86 G CA 0.450 45.764 45.100 0.357 0.000 0.828 86 G HN 0.890 nan 8.290 nan 0.000 0.680 87 T N -2.873 111.897 114.554 0.360 0.000 3.113 87 T HA 0.158 4.511 4.350 0.005 0.000 0.256 87 T C 0.103 175.047 174.700 0.405 0.000 1.131 87 T CA 0.463 62.760 62.100 0.328 0.000 1.074 87 T CB -0.147 68.855 68.868 0.223 0.000 0.944 87 T HN 0.229 nan 8.240 nan 0.000 0.516 88 Y N 1.841 122.335 120.300 0.324 0.000 2.326 88 Y HA 0.554 5.107 4.550 0.005 0.000 0.329 88 Y C -0.268 175.644 175.900 0.020 0.000 0.973 88 Y CA -2.208 55.991 58.100 0.164 0.000 1.162 88 Y CB 1.220 39.766 38.460 0.144 0.000 1.147 88 Y HN -0.024 nan 8.280 nan 0.000 0.456 89 R N 8.356 128.311 120.500 -0.909 0.000 2.216 89 R HA 0.394 4.737 4.340 0.005 0.000 0.332 89 R C -2.652 172.721 176.300 -1.545 0.000 1.056 89 R CA -1.880 53.308 56.100 -1.520 0.000 0.901 89 R CB 0.605 30.041 30.300 -1.441 0.000 1.039 89 R HN 0.441 nan 8.270 nan 0.000 0.456 90 P HA 0.070 nan 4.420 nan 0.000 0.271 90 P C -0.963 175.618 177.300 -1.199 0.000 1.216 90 P CA -0.012 62.323 63.100 -1.274 0.000 0.771 90 P CB 1.478 32.405 31.700 -1.287 0.000 0.864 91 T N -0.252 113.606 114.554 -1.159 0.000 2.865 91 T HA 0.843 5.196 4.350 0.005 0.000 0.294 91 T C -0.094 173.919 174.700 -1.145 0.000 1.119 91 T CA -0.497 60.688 62.100 -1.524 0.000 1.007 91 T CB 1.992 70.183 68.868 -1.128 0.000 1.225 91 T HN 0.534 nan 8.240 nan 0.000 0.515 92 G N -0.091 108.052 108.800 -1.095 0.000 2.726 92 G HA2 0.507 4.470 3.960 0.005 0.000 0.198 92 G HA3 0.507 4.470 3.960 0.005 0.000 0.198 92 G C -0.950 173.911 174.900 -0.066 0.000 1.195 92 G CA -0.547 44.303 45.100 -0.418 0.000 0.951 92 G HN 0.857 nan 8.290 nan 0.000 0.532 93 T N 1.440 116.033 114.554 0.065 0.000 2.751 93 T HA 0.293 4.645 4.350 0.005 0.000 0.290 93 T C -0.621 174.222 174.700 0.240 0.000 0.919 93 T CA 0.277 62.452 62.100 0.126 0.000 1.136 93 T CB 0.076 68.982 68.868 0.064 0.000 0.875 93 T HN 0.367 nan 8.240 nan 0.000 0.532 94 Y N 4.425 124.815 120.300 0.151 0.000 2.465 94 Y HA 0.201 4.754 4.550 0.004 0.000 0.331 94 Y C 1.037 176.897 175.900 -0.067 0.000 1.102 94 Y CA -0.327 57.819 58.100 0.077 0.000 1.358 94 Y CB 0.637 39.142 38.460 0.075 0.000 1.213 94 Y HN 0.432 nan 8.280 nan 0.000 0.525 95 K N 4.010 123.837 120.400 -0.956 0.000 2.344 95 K HA 0.480 4.803 4.320 0.005 0.000 0.200 95 K C 0.638 176.584 176.600 -1.090 0.000 1.132 95 K CA 0.768 56.561 56.287 -0.823 0.000 0.935 95 K CB 0.448 32.549 32.500 -0.665 0.000 1.089 95 K HN 0.890 nan 8.250 nan 0.000 0.496 96 G N 0.561 108.517 108.800 -1.407 0.000 2.351 96 G HA2 0.164 4.126 3.960 0.005 0.000 0.279 96 G HA3 0.164 4.126 3.960 0.005 0.000 0.279 96 G C -1.352 173.308 174.900 -0.400 0.000 1.297 96 G CA -0.191 44.469 45.100 -0.732 0.000 0.886 96 G HN 0.118 nan 8.290 nan 0.000 0.493 97 T N -3.042 111.456 114.554 -0.094 0.000 2.901 97 T HA 0.840 5.193 4.350 0.005 0.000 0.293 97 T C -1.231 173.510 174.700 0.069 0.000 1.084 97 T CA -0.390 61.727 62.100 0.029 0.000 1.008 97 T CB 1.877 70.802 68.868 0.096 0.000 1.170 97 T HN 2.025 nan 8.240 nan 0.000 0.509 98 V N 0.581 120.557 119.914 0.102 0.000 2.851 98 V HA 0.609 4.732 4.120 0.005 0.000 0.307 98 V C -1.499 174.658 176.094 0.106 0.000 1.129 98 V CA -0.906 61.423 62.300 0.048 0.000 0.932 98 V CB 2.128 33.905 31.823 -0.076 0.000 1.024 98 V HN 1.021 nan 8.190 nan 0.000 0.426 99 K N 3.421 123.850 120.400 0.049 0.000 2.183 99 K HA 0.746 5.069 4.320 0.005 0.000 0.274 99 K C -0.750 175.865 176.600 0.025 0.000 1.009 99 K CA -0.182 56.157 56.287 0.087 0.000 0.888 99 K CB 1.678 34.209 32.500 0.051 0.000 1.078 99 K HN 0.649 nan 8.250 nan 0.000 0.459 100 S N 2.110 117.890 115.700 0.134 0.000 2.542 100 S HA 0.121 4.594 4.470 0.005 0.000 0.276 100 S C -1.438 173.288 174.600 0.210 0.000 1.148 100 S CA -0.689 57.547 58.200 0.060 0.000 0.886 100 S CB 0.748 63.839 63.200 -0.182 0.000 1.109 100 S HN 0.816 nan 8.310 nan 0.000 0.458 101 D N 2.701 123.176 120.400 0.125 0.000 2.708 101 D HA -0.181 4.462 4.640 0.005 0.000 0.236 101 D C 0.927 177.313 176.300 0.143 0.000 1.146 101 D CA 1.584 55.666 54.000 0.136 0.000 0.662 101 D CB -1.531 39.374 40.800 0.175 0.000 1.059 101 D HN 1.523 nan 8.370 nan 0.000 0.428 102 G N -1.267 107.598 108.800 0.109 0.000 2.184 102 G HA2 -0.196 3.766 3.960 0.005 0.000 0.264 102 G HA3 -0.196 3.766 3.960 0.005 0.000 0.264 102 G C 0.571 175.520 174.900 0.081 0.000 0.975 102 G CA 0.721 45.870 45.100 0.081 0.000 0.642 102 G HN 0.955 nan 8.290 nan 0.000 0.536 103 G N -1.610 107.266 108.800 0.126 0.000 2.568 103 G HA2 0.705 4.668 3.960 0.005 0.000 0.313 103 G HA3 0.705 4.668 3.960 0.005 0.000 0.313 103 G C -0.673 174.268 174.900 0.068 0.000 1.227 103 G CA 0.289 45.405 45.100 0.026 0.000 0.979 103 G HN 0.578 nan 8.290 nan 0.000 0.486 104 T N 0.468 114.997 114.554 -0.042 0.000 2.807 104 T HA 0.531 4.883 4.350 0.005 0.000 0.279 104 T C -1.438 173.249 174.700 -0.022 0.000 0.993 104 T CA 0.016 62.152 62.100 0.061 0.000 0.970 104 T CB 0.891 69.792 68.868 0.054 0.000 0.950 104 T HN 0.314 nan 8.240 nan 0.000 0.441 105 Y N 1.110 121.490 120.300 0.133 0.000 2.429 105 Y HA 0.394 4.948 4.550 0.005 0.000 0.342 105 Y C 0.400 176.357 175.900 0.095 0.000 1.004 105 Y CA -1.248 56.953 58.100 0.170 0.000 1.075 105 Y CB 1.219 39.847 38.460 0.281 0.000 1.214 105 Y HN 0.524 nan 8.280 nan 0.000 0.455 106 D N 3.039 123.550 120.400 0.184 0.000 2.255 106 D HA 0.361 5.004 4.640 0.005 0.000 0.249 106 D C -0.387 175.779 176.300 -0.224 0.000 1.078 106 D CA 0.055 54.025 54.000 -0.050 0.000 0.896 106 D CB 1.697 42.415 40.800 -0.137 0.000 1.194 106 D HN 0.395 nan 8.370 nan 0.000 0.429 107 I N 2.080 122.390 120.570 -0.433 0.000 2.377 107 I HA 0.255 4.428 4.170 0.005 0.000 0.293 107 I C -0.763 174.955 176.117 -0.665 0.000 0.987 107 I CA -0.661 60.428 61.300 -0.352 0.000 1.185 107 I CB 0.700 38.525 38.000 -0.291 0.000 1.341 107 I HN 0.182 nan 8.210 nan 0.000 0.455 108 Y N 2.664 122.950 120.300 -0.023 0.000 2.576 108 Y HA 0.605 5.158 4.550 0.004 0.000 0.346 108 Y C 0.338 176.265 175.900 0.046 0.000 1.018 108 Y CA -1.030 57.048 58.100 -0.037 0.000 1.050 108 Y CB 2.199 40.594 38.460 -0.107 0.000 1.280 108 Y HN 0.510 nan 8.280 nan 0.000 0.474 109 T N -1.623 113.057 114.554 0.211 0.000 2.908 109 T HA 0.854 5.207 4.350 0.005 0.000 0.290 109 T C -0.507 174.333 174.700 0.233 0.000 1.034 109 T CA -0.723 61.525 62.100 0.247 0.000 1.010 109 T CB 1.797 70.732 68.868 0.111 0.000 1.068 109 T HN 0.760 nan 8.240 nan 0.000 0.481 110 T N -1.229 113.499 114.554 0.288 0.000 2.883 110 T HA 0.672 5.024 4.350 0.005 0.000 0.301 110 T C -0.705 174.055 174.700 0.099 0.000 1.158 110 T CA -0.818 61.382 62.100 0.167 0.000 1.007 110 T CB 1.666 70.645 68.868 0.185 0.000 1.186 110 T HN 0.653 nan 8.240 nan 0.000 0.499 111 T N 2.369 116.931 114.554 0.014 0.000 2.797 111 T HA 0.590 4.943 4.350 0.005 0.000 0.279 111 T C -0.323 174.289 174.700 -0.147 0.000 0.991 111 T CA -0.924 61.138 62.100 -0.063 0.000 0.979 111 T CB 0.817 69.672 68.868 -0.023 0.000 0.943 111 T HN 0.438 nan 8.240 nan 0.000 0.444 112 R N 2.235 122.500 120.500 -0.392 0.000 2.460 112 R HA 0.455 4.797 4.340 0.005 0.000 0.303 112 R C -1.374 174.743 176.300 -0.305 0.000 0.968 112 R CA -0.699 55.118 56.100 -0.472 0.000 0.889 112 R CB 1.676 31.368 30.300 -1.013 0.000 1.123 112 R HN 0.726 nan 8.270 nan 0.000 0.455 113 Y N 1.451 121.618 120.300 -0.222 0.000 2.361 113 Y HA 0.131 4.683 4.550 0.004 0.000 0.328 113 Y C -0.354 175.520 175.900 -0.043 0.000 1.044 113 Y CA -0.499 57.535 58.100 -0.109 0.000 1.085 113 Y CB 1.294 39.707 38.460 -0.078 0.000 1.194 113 Y HN 0.867 nan 8.280 nan 0.000 0.438 114 N N 2.988 121.458 118.700 -0.383 0.000 2.705 114 N HA -0.202 4.541 4.740 0.005 0.000 0.255 114 N C -1.199 174.307 175.510 -0.005 0.000 1.008 114 N CA 0.704 53.648 53.050 -0.178 0.000 0.742 114 N CB -0.461 37.959 38.487 -0.112 0.000 0.906 114 N HN 0.646 nan 8.380 nan 0.000 0.541 115 A N 0.372 123.218 122.820 0.043 0.000 2.423 115 A HA 0.804 5.127 4.320 0.005 0.000 0.304 115 A C -2.520 175.196 177.584 0.220 0.000 1.104 115 A CA -1.433 50.685 52.037 0.136 0.000 0.757 115 A CB 1.544 20.612 19.000 0.112 0.000 1.313 115 A HN 0.014 nan 8.150 nan 0.000 0.423 116 P HA 0.330 nan 4.420 nan 0.000 0.275 116 P C -0.265 177.091 177.300 0.094 0.000 1.227 116 P CA 0.201 63.369 63.100 0.113 0.000 0.781 116 P CB 1.298 33.053 31.700 0.092 0.000 0.906 117 S N 1.501 117.111 115.700 -0.151 0.000 2.752 117 S HA 0.348 4.821 4.470 0.005 0.000 0.284 117 S C 1.224 175.386 174.600 -0.730 0.000 1.189 117 S CA -0.768 57.106 58.200 -0.543 0.000 0.835 117 S CB 0.177 62.911 63.200 -0.777 0.000 1.192 117 S HN 0.399 nan 8.310 nan 0.000 0.506 118 I N -1.868 117.931 120.570 -1.284 0.000 2.850 118 I HA 0.063 4.236 4.170 0.005 0.000 0.266 118 I C 0.565 176.344 176.117 -0.564 0.000 1.257 118 I CA 1.423 62.174 61.300 -0.915 0.000 1.465 118 I CB -0.536 36.750 38.000 -1.192 0.000 1.091 118 I HN 0.383 nan 8.210 nan 0.000 0.467 119 D N 1.371 121.465 120.400 -0.509 0.000 2.349 119 D HA 0.368 5.011 4.640 0.005 0.000 0.214 119 D C 0.887 177.068 176.300 -0.198 0.000 1.063 119 D CA 0.968 54.786 54.000 -0.302 0.000 0.847 119 D CB 0.989 41.635 40.800 -0.257 0.000 0.933 119 D HN 0.628 nan 8.370 nan 0.000 0.513 120 G N -0.171 108.515 108.800 -0.190 0.000 2.368 120 G HA2 -0.103 3.859 3.960 0.005 0.000 0.302 120 G HA3 -0.103 3.859 3.960 0.005 0.000 0.302 120 G C -0.463 174.399 174.900 -0.063 0.000 1.329 120 G CA -0.574 44.463 45.100 -0.104 0.000 0.935 120 G HN -0.165 nan 8.290 nan 0.000 0.590 121 D N -0.098 120.289 120.400 -0.021 0.000 2.234 121 D HA 0.042 4.685 4.640 0.005 0.000 0.205 121 D C 0.871 177.190 176.300 0.032 0.000 0.962 121 D CA 0.948 54.959 54.000 0.019 0.000 0.855 121 D CB 0.231 41.050 40.800 0.032 0.000 0.951 121 D HN 0.199 nan 8.370 nan 0.000 0.500 122 R N 0.945 121.450 120.500 0.008 0.000 2.576 122 R HA 0.272 4.615 4.340 0.005 0.000 0.283 122 R C -0.418 175.866 176.300 -0.026 0.000 1.493 122 R CA -0.120 55.977 56.100 -0.003 0.000 1.170 122 R CB 1.225 31.514 30.300 -0.019 0.000 1.189 122 R HN 0.070 nan 8.270 nan 0.000 0.542 123 T N -2.054 112.514 114.554 0.024 0.000 2.883 123 T HA 0.581 4.934 4.350 0.005 0.000 0.296 123 T C -0.161 174.595 174.700 0.092 0.000 1.117 123 T CA -0.641 61.490 62.100 0.052 0.000 1.006 123 T CB 2.440 71.368 68.868 0.099 0.000 1.191 123 T HN 0.085 nan 8.240 nan 0.000 0.508 124 T N 2.280 116.883 114.554 0.081 0.000 2.824 124 T HA 0.774 5.126 4.350 0.005 0.000 0.282 124 T C -1.116 173.716 174.700 0.220 0.000 0.993 124 T CA -0.567 61.547 62.100 0.023 0.000 0.967 124 T CB 0.356 69.165 68.868 -0.097 0.000 0.960 124 T HN 0.752 nan 8.240 nan 0.000 0.441 125 F N -1.140 118.825 119.950 0.025 0.000 2.741 125 F HA 0.698 5.227 4.527 0.004 0.000 0.311 125 F C -0.748 175.052 175.800 -0.000 0.000 1.149 125 F CA -1.216 56.788 58.000 0.007 0.000 0.930 125 F CB 0.665 39.687 39.000 0.037 0.000 1.312 125 F HN 0.319 nan 8.300 nan 0.000 0.450 126 T N 1.302 115.923 114.554 0.111 0.000 2.875 126 T HA 0.436 4.789 4.350 0.005 0.000 0.284 126 T C -0.805 173.889 174.700 -0.010 0.000 0.995 126 T CA -0.617 61.495 62.100 0.020 0.000 1.060 126 T CB 1.381 70.281 68.868 0.053 0.000 0.967 126 T HN 0.580 nan 8.240 nan 0.000 0.476 127 Q N 1.495 121.305 119.800 0.017 0.000 2.293 127 Q HA 0.400 4.742 4.340 0.005 0.000 0.261 127 Q C -1.251 174.742 176.000 -0.012 0.000 0.960 127 Q CA -0.836 54.910 55.803 -0.095 0.000 0.882 127 Q CB 1.311 30.068 28.738 0.031 0.000 1.275 127 Q HN 0.531 nan 8.270 nan 0.000 0.445 128 Y N 1.087 121.129 120.300 -0.430 0.000 2.341 128 Y HA 0.366 4.919 4.550 0.005 0.000 0.337 128 Y C -0.832 174.693 175.900 -0.625 0.000 1.014 128 Y CA -1.681 56.051 58.100 -0.613 0.000 1.111 128 Y CB 0.779 38.594 38.460 -1.075 0.000 1.194 128 Y HN 0.559 nan 8.280 nan 0.000 0.462 129 W N 0.792 122.000 121.300 -0.154 0.000 2.739 129 W HA 0.630 5.292 4.660 0.004 0.000 0.331 129 W C -0.531 176.134 176.519 0.243 0.000 1.049 129 W CA -0.612 56.806 57.345 0.122 0.000 1.234 129 W CB 1.849 31.398 29.460 0.149 0.000 1.404 129 W HN 0.215 nan 8.180 nan 0.000 0.477 130 S N 1.851 117.989 115.700 0.729 0.000 2.437 130 S HA 0.707 5.179 4.470 0.005 0.000 0.305 130 S C -0.857 174.107 174.600 0.606 0.000 1.109 130 S CA -0.685 57.895 58.200 0.632 0.000 1.099 130 S CB 1.148 64.656 63.200 0.513 0.000 1.004 130 S HN 0.221 nan 8.310 nan 0.000 0.475 131 V N 4.122 124.374 119.914 0.563 0.000 2.483 131 V HA 0.429 4.552 4.120 0.005 0.000 0.297 131 V C 0.342 176.656 176.094 0.366 0.000 1.027 131 V CA -0.924 61.634 62.300 0.431 0.000 0.855 131 V CB 1.565 33.514 31.823 0.210 0.000 0.995 131 V HN 0.777 nan 8.190 nan 0.000 0.424 132 R N 2.245 122.927 120.500 0.304 0.000 2.679 132 R HA 0.091 4.434 4.340 0.005 0.000 0.268 132 R C 1.143 177.521 176.300 0.131 0.000 1.044 132 R CA 0.239 56.267 56.100 -0.119 0.000 1.105 132 R CB 0.519 30.729 30.300 -0.151 0.000 0.989 132 R HN 0.739 nan 8.270 nan 0.000 0.447 133 Q N 0.289 120.110 119.800 0.034 0.000 2.378 133 Q HA -0.020 4.322 4.340 0.005 0.000 0.205 133 Q C -0.092 176.043 176.000 0.225 0.000 0.954 133 Q CA 0.855 56.726 55.803 0.113 0.000 0.901 133 Q CB 0.400 29.172 28.738 0.058 0.000 0.981 133 Q HN 0.618 nan 8.270 nan 0.000 0.483 134 S N -0.701 115.139 115.700 0.233 0.000 2.546 134 S HA 0.420 4.892 4.470 0.005 0.000 0.274 134 S C -1.025 173.610 174.600 0.058 0.000 1.121 134 S CA -1.174 57.148 58.200 0.203 0.000 0.887 134 S CB 1.954 65.204 63.200 0.084 0.000 1.094 134 S HN -0.037 nan 8.310 nan 0.000 0.474 135 K N 1.350 121.600 120.400 -0.249 0.000 2.472 135 K HA 0.090 4.412 4.320 0.005 0.000 0.280 135 K C 0.395 176.897 176.600 -0.164 0.000 1.028 135 K CA 0.009 55.988 56.287 -0.513 0.000 1.045 135 K CB 0.397 32.540 32.500 -0.595 0.000 0.902 135 K HN 0.490 nan 8.250 nan 0.000 0.478 136 R N 3.829 124.278 120.500 -0.084 0.000 2.491 136 R HA 0.081 4.424 4.340 0.005 0.000 0.283 136 R C -2.168 174.146 176.300 0.024 0.000 1.072 136 R CA -1.395 54.708 56.100 0.005 0.000 1.048 136 R CB 0.324 30.672 30.300 0.079 0.000 0.983 136 R HN 0.322 nan 8.270 nan 0.000 0.450 137 P HA -0.016 nan 4.420 nan 0.000 0.266 137 P C -0.855 176.488 177.300 0.071 0.000 1.195 137 P CA 0.147 63.276 63.100 0.048 0.000 0.768 137 P CB 0.828 32.550 31.700 0.036 0.000 0.838 138 T N -1.773 112.844 114.554 0.104 0.000 2.942 138 T HA 0.603 4.956 4.350 0.005 0.000 0.289 138 T C 0.860 175.625 174.700 0.109 0.000 1.044 138 T CA -0.070 62.110 62.100 0.134 0.000 1.023 138 T CB 1.614 70.616 68.868 0.224 0.000 1.123 138 T HN 0.695 nan 8.240 nan 0.000 0.512 139 G N 0.502 109.371 108.800 0.114 0.000 2.194 139 G HA2 -0.168 3.795 3.960 0.005 0.000 0.236 139 G HA3 -0.168 3.795 3.960 0.005 0.000 0.236 139 G C 0.161 175.107 174.900 0.077 0.000 0.987 139 G CA 0.160 45.319 45.100 0.099 0.000 0.635 139 G HN 1.069 nan 8.290 nan 0.000 0.520 140 S N 0.134 115.867 115.700 0.055 0.000 2.689 140 S HA 0.672 5.145 4.470 0.005 0.000 0.306 140 S C -0.114 174.504 174.600 0.029 0.000 1.104 140 S CA -0.823 57.406 58.200 0.049 0.000 0.973 140 S CB 1.145 64.365 63.200 0.035 0.000 1.121 140 S HN 0.337 nan 8.310 nan 0.000 0.523 141 N N 1.537 120.281 118.700 0.073 0.000 2.492 141 N HA 0.499 5.241 4.740 0.005 0.000 0.262 141 N C -0.521 174.930 175.510 -0.099 0.000 1.202 141 N CA 0.082 53.183 53.050 0.084 0.000 0.926 141 N CB 0.626 39.267 38.487 0.255 0.000 1.078 141 N HN 0.719 nan 8.380 nan 0.000 0.454 142 A N 0.705 123.323 122.820 -0.336 0.000 2.435 142 A HA 0.744 5.066 4.320 0.005 0.000 0.304 142 A C -0.287 177.065 177.584 -0.386 0.000 1.064 142 A CA -0.718 51.065 52.037 -0.424 0.000 0.727 142 A CB 1.159 19.678 19.000 -0.802 0.000 1.284 142 A HN 0.609 nan 8.150 nan 0.000 0.415 143 T N -0.829 113.635 114.554 -0.150 0.000 2.861 143 T HA 0.727 5.080 4.350 0.005 0.000 0.287 143 T C -0.734 174.016 174.700 0.084 0.000 1.003 143 T CA -0.375 61.694 62.100 -0.052 0.000 0.977 143 T CB 0.813 69.664 68.868 -0.028 0.000 0.996 143 T HN 0.455 nan 8.240 nan 0.000 0.448 144 I N 2.865 123.506 120.570 0.119 0.000 2.382 144 I HA 0.244 4.416 4.170 0.005 0.000 0.285 144 I C 0.107 176.293 176.117 0.115 0.000 1.007 144 I CA -0.764 60.630 61.300 0.156 0.000 1.142 144 I CB 1.850 39.945 38.000 0.159 0.000 1.289 144 I HN 0.721 nan 8.210 nan 0.000 0.453 145 T N 6.775 121.395 114.554 0.110 0.000 3.176 145 T HA 0.058 4.411 4.350 0.005 0.000 0.301 145 T C 0.930 175.687 174.700 0.095 0.000 1.115 145 T CA -0.178 61.956 62.100 0.057 0.000 1.027 145 T CB -0.212 68.656 68.868 0.001 0.000 1.063 145 T HN 0.401 nan 8.240 nan 0.000 0.669 146 F N 3.342 123.243 119.950 -0.081 0.000 2.202 146 F HA -0.167 4.363 4.527 0.004 0.000 0.301 146 F C 2.463 178.112 175.800 -0.252 0.000 1.082 146 F CA 1.537 59.450 58.000 -0.145 0.000 1.313 146 F CB -0.494 38.392 39.000 -0.190 0.000 1.024 146 F HN 0.554 nan 8.300 nan 0.000 0.495 147 S N 0.051 115.554 115.700 -0.329 0.000 2.400 147 S HA -0.233 4.240 4.470 0.005 0.000 0.232 147 S C 1.895 176.209 174.600 -0.476 0.000 1.025 147 S CA 1.381 59.289 58.200 -0.486 0.000 0.993 147 S CB -0.791 62.234 63.200 -0.292 0.000 0.808 147 S HN 0.448 nan 8.310 nan 0.000 0.478 148 N N 1.562 120.030 118.700 -0.386 0.000 2.166 148 N HA -0.067 4.676 4.740 0.005 0.000 0.186 148 N C 1.668 176.784 175.510 -0.658 0.000 1.019 148 N CA 1.510 54.295 53.050 -0.441 0.000 0.856 148 N CB -0.668 37.573 38.487 -0.410 0.000 0.993 148 N HN 0.631 nan 8.380 nan 0.000 0.426 149 H N 0.170 118.830 119.070 -0.684 0.000 2.326 149 H HA 0.033 4.592 4.556 0.004 0.000 0.301 149 H C 2.158 176.619 175.328 -1.445 0.000 1.081 149 H CA 0.964 56.352 56.048 -1.099 0.000 1.334 149 H CB -0.306 28.779 29.762 -1.130 0.000 1.385 149 H HN -0.029 nan 8.280 nan 0.000 0.504 150 V N 2.154 121.327 119.914 -1.235 0.000 2.287 150 V HA -0.270 3.852 4.120 0.005 0.000 0.248 150 V C 2.139 177.952 176.094 -0.468 0.000 1.053 150 V CA 1.862 63.629 62.300 -0.889 0.000 1.027 150 V CB -0.394 30.891 31.823 -0.897 0.000 0.646 150 V HN 0.451 nan 8.190 nan 0.000 0.447 151 N N 0.449 118.885 118.700 -0.440 0.000 2.142 151 N HA -0.097 4.646 4.740 0.005 0.000 0.186 151 N C 1.888 177.284 175.510 -0.189 0.000 1.023 151 N CA 1.669 54.558 53.050 -0.267 0.000 0.852 151 N CB -0.556 37.785 38.487 -0.243 0.000 0.998 151 N HN 0.498 nan 8.380 nan 0.000 0.424 152 A N 0.810 123.492 122.820 -0.231 0.000 1.902 152 A HA -0.122 4.201 4.320 0.005 0.000 0.217 152 A C 1.875 179.564 177.584 0.175 0.000 1.181 152 A CA 1.027 53.030 52.037 -0.057 0.000 0.623 152 A CB -0.881 18.071 19.000 -0.080 0.000 0.818 152 A HN 0.300 nan 8.150 nan 0.000 0.443 153 W N 0.299 121.553 121.300 -0.077 0.000 2.338 153 W HA -0.122 4.541 4.660 0.004 0.000 0.304 153 W C 2.262 178.706 176.519 -0.126 0.000 1.212 153 W CA 1.202 58.472 57.345 -0.125 0.000 1.264 153 W CB -0.949 28.383 29.460 -0.214 0.000 1.142 153 W HN 0.424 nan 8.180 nan 0.000 0.512 154 K N 0.840 121.292 120.400 0.087 0.000 2.097 154 K HA -0.189 4.134 4.320 0.005 0.000 0.206 154 K C 2.252 178.830 176.600 -0.036 0.000 1.049 154 K CA 2.018 58.310 56.287 0.008 0.000 0.933 154 K CB -0.326 32.155 32.500 -0.033 0.000 0.717 154 K HN 0.077 nan 8.250 nan 0.000 0.442 155 S N -0.669 114.984 115.700 -0.078 0.000 2.447 155 S HA -0.136 4.337 4.470 0.005 0.000 0.233 155 S C 1.015 175.435 174.600 -0.299 0.000 1.006 155 S CA 0.941 59.022 58.200 -0.198 0.000 0.957 155 S CB -0.376 62.655 63.200 -0.282 0.000 0.773 155 S HN 0.484 nan 8.310 nan 0.000 0.507 156 H N 0.550 119.580 119.070 -0.067 0.000 2.505 156 H HA 0.466 5.025 4.556 0.004 0.000 0.289 156 H C 1.436 176.701 175.328 -0.104 0.000 1.052 156 H CA 0.101 56.092 56.048 -0.094 0.000 1.156 156 H CB 0.197 29.884 29.762 -0.125 0.000 1.507 156 H HN 0.514 nan 8.280 nan 0.000 0.548 157 G N 0.955 109.746 108.800 -0.016 0.000 2.147 157 G HA2 -0.327 3.636 3.960 0.005 0.000 0.244 157 G HA3 -0.327 3.636 3.960 0.005 0.000 0.244 157 G C 0.109 174.980 174.900 -0.048 0.000 1.005 157 G CA 0.007 45.091 45.100 -0.027 0.000 0.713 157 G HN 0.314 nan 8.290 nan 0.000 0.515 158 M N 1.426 120.960 119.600 -0.109 0.000 2.080 158 M HA 0.330 4.813 4.480 0.005 0.000 0.350 158 M C -0.365 175.918 176.300 -0.029 0.000 1.143 158 M CA -0.514 54.612 55.300 -0.291 0.000 1.064 158 M CB 0.783 32.871 32.600 -0.854 0.000 1.429 158 M HN 0.046 nan 8.290 nan 0.000 0.418 159 N N 3.931 122.724 118.700 0.155 0.000 2.419 159 N HA 0.502 5.245 4.740 0.005 0.000 0.277 159 N C -0.771 174.895 175.510 0.260 0.000 1.006 159 N CA -0.327 52.827 53.050 0.174 0.000 0.923 159 N CB 1.752 40.294 38.487 0.092 0.000 1.140 159 N HN 0.544 nan 8.380 nan 0.000 0.488 160 L N 0.525 121.867 121.223 0.198 0.000 2.456 160 L HA 0.414 4.757 4.340 0.005 0.000 0.257 160 L C 1.619 178.431 176.870 -0.097 0.000 1.162 160 L CA -0.607 54.250 54.840 0.028 0.000 0.808 160 L CB 0.505 42.555 42.059 -0.015 0.000 1.136 160 L HN 0.465 nan 8.230 nan 0.000 0.466 161 G N -0.525 108.117 108.800 -0.265 0.000 2.634 161 G HA2 0.236 4.199 3.960 0.005 0.000 0.255 161 G HA3 0.236 4.199 3.960 0.005 0.000 0.255 161 G C 0.726 175.462 174.900 -0.272 0.000 1.205 161 G CA 0.116 45.069 45.100 -0.245 0.000 0.884 161 G HN 0.742 nan 8.290 nan 0.000 0.549 162 S N -1.422 114.201 115.700 -0.128 0.000 2.524 162 S HA 0.050 4.522 4.470 0.005 0.000 0.216 162 S C 0.702 175.321 174.600 0.032 0.000 0.987 162 S CA -0.132 58.078 58.200 0.017 0.000 0.909 162 S CB -0.087 63.144 63.200 0.052 0.000 0.781 162 S HN 0.595 nan 8.310 nan 0.000 0.521 163 N N 0.239 118.864 118.700 -0.124 0.000 2.469 163 N HA 0.284 5.026 4.740 0.005 0.000 0.253 163 N C -1.890 173.511 175.510 -0.182 0.000 0.970 163 N CA -0.705 52.309 53.050 -0.060 0.000 0.940 163 N CB 0.719 39.163 38.487 -0.072 0.000 1.128 163 N HN 0.282 nan 8.380 nan 0.000 0.503 164 W N 3.443 124.733 121.300 -0.016 0.000 2.335 164 W HA 0.519 5.181 4.660 0.004 0.000 0.307 164 W C 0.515 176.997 176.519 -0.061 0.000 1.117 164 W CA -0.341 56.995 57.345 -0.015 0.000 1.228 164 W CB 1.134 30.604 29.460 0.017 0.000 1.240 164 W HN 0.460 nan 8.180 nan 0.000 0.468 165 A N 3.747 126.564 122.820 -0.005 0.000 2.710 165 A HA 0.562 4.884 4.320 0.005 0.000 0.253 165 A C -0.599 176.916 177.584 -0.116 0.000 1.658 165 A CA -0.347 51.603 52.037 -0.145 0.000 0.851 165 A CB -0.479 18.282 19.000 -0.399 0.000 1.658 165 A HN 0.623 nan 8.150 nan 0.000 0.585 166 Y N -1.594 118.597 120.300 -0.182 0.000 2.296 166 Y HA 0.527 5.080 4.550 0.004 0.000 0.343 166 Y C 0.138 175.982 175.900 -0.094 0.000 1.292 166 Y CA -0.312 57.606 58.100 -0.304 0.000 1.490 166 Y CB 0.349 38.236 38.460 -0.955 0.000 1.359 166 Y HN 0.674 nan 8.280 nan 0.000 0.599 167 Q N 1.910 121.860 119.800 0.250 0.000 2.334 167 Q HA 0.592 4.934 4.340 0.005 0.000 0.249 167 Q C -2.144 174.064 176.000 0.347 0.000 0.909 167 Q CA -0.759 55.179 55.803 0.226 0.000 0.823 167 Q CB 1.962 30.853 28.738 0.255 0.000 1.353 167 Q HN 0.950 nan 8.270 nan 0.000 0.433 168 V N 0.803 120.869 119.914 0.253 0.000 3.078 168 V HA 0.743 4.866 4.120 0.005 0.000 0.311 168 V C -0.983 175.202 176.094 0.152 0.000 1.138 168 V CA -1.188 61.240 62.300 0.214 0.000 1.007 168 V CB 2.092 34.026 31.823 0.185 0.000 1.045 168 V HN 0.886 nan 8.190 nan 0.000 0.432 169 M N 3.478 123.151 119.600 0.122 0.000 2.063 169 M HA 0.832 5.315 4.480 0.005 0.000 0.348 169 M C -0.197 176.166 176.300 0.103 0.000 1.180 169 M CA -0.102 55.237 55.300 0.066 0.000 1.059 169 M CB 0.048 32.668 32.600 0.034 0.000 1.544 169 M HN 1.292 nan 8.290 nan 0.000 0.447 170 A N 3.218 126.072 122.820 0.055 0.000 2.354 170 A HA 0.875 5.198 4.320 0.005 0.000 0.321 170 A C -0.612 177.022 177.584 0.083 0.000 1.125 170 A CA -0.677 51.388 52.037 0.047 0.000 0.799 170 A CB 1.116 20.094 19.000 -0.036 0.000 1.293 170 A HN 0.665 nan 8.150 nan 0.000 0.452 171 T N 1.503 116.138 114.554 0.135 0.000 2.758 171 T HA 0.488 4.841 4.350 0.005 0.000 0.285 171 T C -0.435 174.213 174.700 -0.086 0.000 0.981 171 T CA -0.143 62.044 62.100 0.146 0.000 0.965 171 T CB 0.743 69.821 68.868 0.349 0.000 0.927 171 T HN 0.692 nan 8.240 nan 0.000 0.448 172 E N 2.040 122.127 120.200 -0.188 0.000 2.227 172 E HA 0.706 5.059 4.350 0.005 0.000 0.268 172 E C -0.484 175.598 176.600 -0.864 0.000 0.907 172 E CA -0.820 55.236 56.400 -0.573 0.000 0.786 172 E CB 1.454 31.015 29.700 -0.231 0.000 1.191 172 E HN 0.748 nan 8.360 nan 0.000 0.411 173 G N 1.707 109.561 108.800 -1.576 0.000 2.672 173 G HA2 0.451 4.413 3.960 0.005 0.000 0.292 173 G HA3 0.451 4.413 3.960 0.005 0.000 0.292 173 G C -2.223 172.428 174.900 -0.415 0.000 1.375 173 G CA -0.551 44.040 45.100 -0.848 0.000 0.890 173 G HN 0.409 nan 8.290 nan 0.000 0.476 174 Y N 0.335 120.514 120.300 -0.201 0.000 2.332 174 Y HA 0.381 4.934 4.550 0.004 0.000 0.325 174 Y C 0.474 176.407 175.900 0.055 0.000 1.054 174 Y CA -0.612 57.452 58.100 -0.060 0.000 1.119 174 Y CB 1.398 39.796 38.460 -0.103 0.000 1.168 174 Y HN 0.791 nan 8.280 nan 0.000 0.439 175 Q N 2.952 122.452 119.800 -0.501 0.000 2.439 175 Q HA -0.199 4.143 4.340 0.005 0.000 0.325 175 Q C -0.511 175.447 176.000 -0.070 0.000 1.372 175 Q CA 1.337 56.910 55.803 -0.383 0.000 0.909 175 Q CB -1.421 26.907 28.738 -0.684 0.000 1.167 175 Q HN 0.711 nan 8.270 nan 0.000 0.418 176 S N -1.880 113.908 115.700 0.147 0.000 2.794 176 S HA 0.847 5.320 4.470 0.005 0.000 0.299 176 S C -0.333 174.456 174.600 0.315 0.000 1.179 176 S CA -0.149 58.204 58.200 0.256 0.000 0.838 176 S CB 2.575 66.003 63.200 0.381 0.000 1.206 176 S HN 0.476 nan 8.310 nan 0.000 0.523 177 S N -1.039 114.686 115.700 0.042 0.000 2.667 177 S HA 1.026 5.499 4.470 0.005 0.000 0.292 177 S C 0.116 174.047 174.600 -1.114 0.000 1.126 177 S CA -0.316 57.609 58.200 -0.458 0.000 0.881 177 S CB 1.044 64.072 63.200 -0.285 0.000 1.132 177 S HN 2.357 nan 8.310 nan 0.000 0.492 178 G N 0.108 107.888 108.800 -1.700 0.000 2.343 178 G HA2 0.496 4.458 3.960 0.005 0.000 0.289 178 G HA3 0.496 4.458 3.960 0.005 0.000 0.289 178 G C -1.051 172.981 174.900 -1.446 0.000 1.295 178 G CA -0.107 44.030 45.100 -1.606 0.000 0.869 178 G HN 1.979 nan 8.290 nan 0.000 0.522 179 S N -1.451 113.744 115.700 -0.842 0.000 2.564 179 S HA 0.934 5.407 4.470 0.005 0.000 0.274 179 S C -0.446 174.281 174.600 0.212 0.000 1.124 179 S CA 0.441 58.536 58.200 -0.174 0.000 0.869 179 S CB 1.761 64.902 63.200 -0.099 0.000 1.105 179 S HN 2.421 nan 8.310 nan 0.000 0.472 180 S N 1.090 117.057 115.700 0.445 0.000 2.579 180 S HA 0.710 5.183 4.470 0.005 0.000 0.272 180 S C -1.633 173.131 174.600 0.274 0.000 1.141 180 S CA -0.778 57.709 58.200 0.479 0.000 0.843 180 S CB 1.825 65.477 63.200 0.753 0.000 1.122 180 S HN 0.870 nan 8.310 nan 0.000 0.468 181 N N 0.803 119.611 118.700 0.180 0.000 2.478 181 N HA 0.537 5.280 4.740 0.005 0.000 0.291 181 N C -2.032 173.460 175.510 -0.031 0.000 1.090 181 N CA -0.237 52.834 53.050 0.034 0.000 0.911 181 N CB 2.133 40.663 38.487 0.073 0.000 1.546 181 N HN 0.621 nan 8.380 nan 0.000 0.500 182 V N 1.880 121.632 119.914 -0.270 0.000 2.808 182 V HA 0.516 4.639 4.120 0.005 0.000 0.308 182 V C -0.284 175.765 176.094 -0.076 0.000 1.099 182 V CA -0.578 61.613 62.300 -0.181 0.000 0.920 182 V CB 2.077 33.686 31.823 -0.357 0.000 1.014 182 V HN 0.601 nan 8.190 nan 0.000 0.425 183 T N 3.569 118.237 114.554 0.189 0.000 2.807 183 T HA 0.695 5.048 4.350 0.005 0.000 0.279 183 T C -0.528 174.490 174.700 0.531 0.000 0.993 183 T CA -0.441 61.849 62.100 0.317 0.000 0.970 183 T CB 1.697 70.740 68.868 0.293 0.000 0.950 183 T HN 0.405 nan 8.240 nan 0.000 0.441 184 V N 4.152 124.365 119.914 0.499 0.000 2.555 184 V HA 0.850 4.973 4.120 0.005 0.000 0.302 184 V C -0.728 175.717 176.094 0.585 0.000 1.038 184 V CA -0.896 61.669 62.300 0.442 0.000 0.887 184 V CB 1.310 33.279 31.823 0.245 0.000 0.991 184 V HN 1.067 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 4.662 4.660 0.004 0.000 0.303 185 W CA 0.000 57.550 57.345 0.342 0.000 1.226 185 W CB 0.000 29.590 29.460 0.217 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535