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 3bu1_1_A DATA FIRST_RESID 4 DATA SEQUENCE cDTVSAWQSL RGPGTGGYYL FKTTEGGKTD cTYVKGSNFN DAAQTATYTY DATA SEQUENCE GNLGSGNQLT QQTASASISG NAIVVGTDHS EVLYSDGSTc DVVRLNGQIE DATA SEQUENCE LWIHSSATSN TGNLNSccTD KFNQEKGSRP EHVVYRSTcP NLPQ 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.214 174.090 0.207 0.000 1.270 4 c CA 0.000 56.347 56.329 0.031 0.000 1.963 4 c CB 0.000 42.404 42.510 -0.176 0.000 2.134 5 D N 2.160 122.679 120.400 0.199 0.000 2.371 5 D HA 0.118 4.757 4.640 -0.002 0.000 0.256 5 D C 0.665 177.099 176.300 0.224 0.000 1.193 5 D CA 1.004 55.112 54.000 0.179 0.000 0.881 5 D CB 1.378 42.237 40.800 0.099 0.000 1.143 5 D HN 0.407 nan 8.370 nan 0.000 0.473 6 T N 0.920 115.569 114.554 0.159 0.000 2.900 6 T HA 0.233 4.582 4.350 -0.002 0.000 0.307 6 T C 0.722 175.352 174.700 -0.118 0.000 1.065 6 T CA -0.781 61.249 62.100 -0.117 0.000 1.105 6 T CB 0.618 69.425 68.868 -0.101 0.000 0.979 6 T HN 0.201 nan 8.240 nan 0.000 0.544 7 V N 3.159 122.945 119.914 -0.213 0.000 3.385 7 V HA 0.606 4.725 4.120 -0.002 0.000 0.301 7 V C 0.787 176.820 176.094 -0.101 0.000 1.082 7 V CA -0.376 61.846 62.300 -0.129 0.000 1.085 7 V CB 0.406 32.141 31.823 -0.147 0.000 1.152 7 V HN 1.079 nan 8.190 nan 0.000 0.465 8 S N 1.015 116.683 115.700 -0.054 0.000 2.608 8 S HA 0.529 4.998 4.470 -0.002 0.000 0.261 8 S C 1.299 175.879 174.600 -0.033 0.000 1.314 8 S CA -0.050 58.140 58.200 -0.017 0.000 0.992 8 S CB 0.912 64.137 63.200 0.041 0.000 0.935 8 S HN 1.777 nan 8.310 nan 0.000 0.564 9 A N 0.987 123.805 122.820 -0.002 0.000 1.933 9 A HA -0.052 4.267 4.320 -0.002 0.000 0.218 9 A C 1.893 179.489 177.584 0.021 0.000 1.175 9 A CA 1.273 53.300 52.037 -0.017 0.000 0.628 9 A CB -1.280 17.717 19.000 -0.005 0.000 0.814 9 A HN 1.011 nan 8.150 nan 0.000 0.444 10 W N 0.640 121.887 121.300 -0.089 0.000 2.358 10 W HA -0.210 4.449 4.660 -0.002 0.000 0.303 10 W C 1.987 178.452 176.519 -0.090 0.000 1.208 10 W CA 1.789 59.087 57.345 -0.078 0.000 1.274 10 W CB -0.237 29.187 29.460 -0.060 0.000 1.138 10 W HN 0.499 nan 8.180 nan 0.000 0.515 11 Q N 0.016 119.704 119.800 -0.187 0.000 2.124 11 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 11 Q C 2.477 178.279 176.000 -0.331 0.000 0.977 11 Q CA 2.049 57.669 55.803 -0.305 0.000 0.850 11 Q CB -0.440 28.214 28.738 -0.141 0.000 0.901 11 Q HN 0.122 nan 8.270 nan 0.000 0.429 12 S N 0.692 116.233 115.700 -0.264 0.000 2.348 12 S HA -0.137 4.332 4.470 -0.002 0.000 0.221 12 S C 1.841 176.229 174.600 -0.354 0.000 1.033 12 S CA 0.842 58.873 58.200 -0.281 0.000 1.010 12 S CB -0.272 62.785 63.200 -0.238 0.000 0.891 12 S HN 0.442 nan 8.310 nan 0.000 0.442 13 L N 1.225 122.247 121.223 -0.335 0.000 1.989 13 L HA -0.131 4.208 4.340 -0.002 0.000 0.211 13 L C 2.849 179.542 176.870 -0.295 0.000 1.071 13 L CA 2.024 56.704 54.840 -0.266 0.000 0.749 13 L CB -0.397 41.535 42.059 -0.211 0.000 0.890 13 L HN 0.350 nan 8.230 nan 0.000 0.431 14 R N -0.408 119.666 120.500 -0.711 0.000 2.090 14 R HA -0.002 4.337 4.340 -0.002 0.000 0.228 14 R C 1.345 177.309 176.300 -0.560 0.000 1.110 14 R CA 0.884 56.402 56.100 -0.970 0.000 0.973 14 R CB -0.290 29.135 30.300 -1.458 0.000 0.869 14 R HN 0.629 nan 8.270 nan 0.000 0.440 15 G N 0.025 108.616 108.800 -0.347 0.000 2.582 15 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.288 15 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.288 15 G C -1.580 173.189 174.900 -0.218 0.000 1.247 15 G CA 0.215 45.247 45.100 -0.113 0.000 0.972 15 G HN 0.325 nan 8.290 nan 0.000 0.557 16 P HA 0.159 nan 4.420 nan 0.000 0.230 16 P C 1.327 178.518 177.300 -0.181 0.000 1.158 16 P CA 2.279 65.250 63.100 -0.215 0.000 0.769 16 P CB -0.219 31.303 31.700 -0.296 0.000 0.807 17 G N -2.210 106.450 108.800 -0.234 0.000 2.159 17 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.256 17 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.256 17 G C 0.297 175.256 174.900 0.098 0.000 0.977 17 G CA 0.364 45.307 45.100 -0.262 0.000 0.652 17 G HN 0.625 nan 8.290 nan 0.000 0.531 18 T N -1.486 113.140 114.554 0.120 0.000 2.843 18 T HA 0.766 5.115 4.350 -0.002 0.000 0.302 18 T C 0.835 175.674 174.700 0.230 0.000 1.232 18 T CA 1.599 63.798 62.100 0.166 0.000 1.009 18 T CB 1.128 70.055 68.868 0.099 0.000 1.254 18 T HN 2.222 nan 8.240 nan 0.000 0.504 19 G N 0.725 109.600 108.800 0.126 0.000 2.601 19 G HA2 0.308 4.267 3.960 -0.002 0.000 0.252 19 G HA3 0.308 4.267 3.960 -0.002 0.000 0.252 19 G C 0.214 175.078 174.900 -0.061 0.000 1.294 19 G CA -0.002 45.081 45.100 -0.029 0.000 0.912 19 G HN 1.711 nan 8.290 nan 0.000 0.574 20 G N -2.974 105.624 108.800 -0.337 0.000 2.634 20 G HA2 0.711 4.670 3.960 -0.002 0.000 0.309 20 G HA3 0.711 4.670 3.960 -0.002 0.000 0.309 20 G C -1.929 172.745 174.900 -0.377 0.000 1.299 20 G CA -0.383 44.618 45.100 -0.164 0.000 0.798 20 G HN 1.085 nan 8.290 nan 0.000 0.490 21 Y N -0.679 119.563 120.300 -0.096 0.000 2.391 21 Y HA 0.586 5.135 4.550 -0.003 0.000 0.341 21 Y C -0.938 175.082 175.900 0.200 0.000 0.965 21 Y CA -0.619 57.537 58.100 0.095 0.000 1.067 21 Y CB 2.374 40.960 38.460 0.210 0.000 1.199 21 Y HN 0.460 nan 8.280 nan 0.000 0.450 22 Y N 2.742 123.260 120.300 0.363 0.000 2.334 22 Y HA 0.359 4.907 4.550 -0.002 0.000 0.328 22 Y C -0.233 175.775 175.900 0.179 0.000 1.130 22 Y CA -0.990 57.291 58.100 0.302 0.000 1.163 22 Y CB 1.125 39.643 38.460 0.096 0.000 1.207 22 Y HN 0.436 nan 8.280 nan 0.000 0.471 23 L N 4.367 125.543 121.223 -0.078 0.000 2.433 23 L HA 0.035 4.374 4.340 -0.002 0.000 0.275 23 L C 0.189 177.002 176.870 -0.096 0.000 1.128 23 L CA 0.340 54.761 54.840 -0.699 0.000 0.875 23 L CB -0.511 40.929 42.059 -1.031 0.000 1.171 23 L HN 0.724 nan 8.230 nan 0.000 0.463 24 F N 5.574 125.372 119.950 -0.253 0.000 2.148 24 F HA 0.304 4.830 4.527 -0.003 0.000 0.285 24 F C 0.467 176.168 175.800 -0.164 0.000 1.092 24 F CA 0.670 58.595 58.000 -0.124 0.000 1.218 24 F CB 0.174 39.094 39.000 -0.134 0.000 1.059 24 F HN 0.412 nan 8.300 nan 0.000 0.490 25 K N -0.105 119.940 120.400 -0.591 0.000 2.426 25 K HA 0.472 4.791 4.320 -0.002 0.000 0.251 25 K C -1.173 175.237 176.600 -0.317 0.000 0.941 25 K CA -0.707 55.197 56.287 -0.639 0.000 0.808 25 K CB 2.309 34.130 32.500 -1.131 0.000 1.265 25 K HN 0.081 nan 8.250 nan 0.000 0.432 26 T N -0.838 113.718 114.554 0.003 0.000 2.853 26 T HA 0.165 4.514 4.350 -0.002 0.000 0.311 26 T C 0.752 175.635 174.700 0.306 0.000 1.307 26 T CA -0.447 61.764 62.100 0.186 0.000 1.019 26 T CB 1.403 70.297 68.868 0.043 0.000 1.264 26 T HN 0.702 nan 8.240 nan 0.000 0.497 27 T N -0.264 114.443 114.554 0.255 0.000 3.085 27 T HA 0.164 4.513 4.350 -0.002 0.000 0.263 27 T C 0.650 175.465 174.700 0.191 0.000 1.127 27 T CA 0.391 62.623 62.100 0.219 0.000 1.103 27 T CB -0.170 68.750 68.868 0.086 0.000 0.921 27 T HN 0.616 nan 8.240 nan 0.000 0.510 28 E N 1.322 121.558 120.200 0.060 0.000 2.259 28 E HA 0.447 4.796 4.350 -0.002 0.000 0.281 28 E C 0.465 176.804 176.600 -0.436 0.000 1.037 28 E CA -0.619 55.725 56.400 -0.094 0.000 0.854 28 E CB 0.492 30.166 29.700 -0.043 0.000 1.051 28 E HN 0.504 nan 8.360 nan 0.000 0.409 29 G N 2.002 110.497 108.800 -0.509 0.000 2.572 29 G HA2 0.404 4.363 3.960 -0.002 0.000 0.261 29 G HA3 0.404 4.363 3.960 -0.002 0.000 0.261 29 G C 0.731 175.457 174.900 -0.290 0.000 1.197 29 G CA -0.061 44.638 45.100 -0.668 0.000 0.870 29 G HN 0.864 nan 8.290 nan 0.000 0.548 30 G N -0.708 107.971 108.800 -0.202 0.000 2.153 30 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.252 30 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.252 30 G C 0.485 175.348 174.900 -0.062 0.000 0.994 30 G CA 0.840 45.888 45.100 -0.086 0.000 0.698 30 G HN 0.812 nan 8.290 nan 0.000 0.521 31 K N 1.318 121.668 120.400 -0.083 0.000 2.298 31 K HA 0.531 4.850 4.320 -0.002 0.000 0.280 31 K C 0.858 177.456 176.600 -0.003 0.000 1.032 31 K CA 0.109 56.374 56.287 -0.037 0.000 0.958 31 K CB 0.379 32.849 32.500 -0.051 0.000 0.978 31 K HN 0.085 nan 8.250 nan 0.000 0.472 32 T N 4.015 118.583 114.554 0.024 0.000 2.870 32 T HA 0.041 4.390 4.350 -0.002 0.000 0.300 32 T C -0.501 174.233 174.700 0.057 0.000 0.989 32 T CA -0.438 61.687 62.100 0.042 0.000 1.139 32 T CB 0.248 69.151 68.868 0.059 0.000 0.920 32 T HN 0.505 nan 8.240 nan 0.000 0.537 33 D N 1.149 121.578 120.400 0.049 0.000 2.548 33 D HA 0.010 4.649 4.640 -0.002 0.000 0.231 33 D C 0.937 177.303 176.300 0.109 0.000 1.142 33 D CA -0.056 53.975 54.000 0.052 0.000 0.866 33 D CB 0.033 40.844 40.800 0.017 0.000 1.190 33 D HN 0.842 nan 8.370 nan 0.000 0.469 34 c N 0.865 119.556 118.600 0.152 0.000 4.417 34 c HA -0.161 4.408 4.570 -0.002 0.000 0.284 34 c C 0.797 175.134 174.090 0.411 0.000 1.379 34 c CA 0.168 56.682 56.329 0.307 0.000 1.918 34 c CB -3.053 39.600 42.510 0.239 0.000 1.280 34 c HN 0.681 nan 8.230 nan 0.000 0.783 35 T N 1.192 115.915 114.554 0.281 0.000 2.905 35 T HA 0.326 4.675 4.350 -0.002 0.000 0.299 35 T C -0.380 174.540 174.700 0.367 0.000 1.024 35 T CA 1.417 63.665 62.100 0.246 0.000 1.151 35 T CB 0.202 69.126 68.868 0.093 0.000 0.987 35 T HN 0.880 nan 8.240 nan 0.000 0.535 36 Y N 0.832 121.300 120.300 0.279 0.000 2.625 36 Y HA 0.711 5.259 4.550 -0.002 0.000 0.338 36 Y C -1.124 174.941 175.900 0.275 0.000 1.123 36 Y CA -1.663 56.592 58.100 0.258 0.000 1.046 36 Y CB 0.976 39.362 38.460 -0.123 0.000 1.299 36 Y HN 0.493 nan 8.280 nan 0.000 0.464 37 V N -0.041 119.955 119.914 0.137 0.000 3.007 37 V HA 0.813 4.932 4.120 -0.002 0.000 0.311 37 V C -1.359 174.662 176.094 -0.123 0.000 1.120 37 V CA -1.216 60.938 62.300 -0.244 0.000 0.980 37 V CB 1.905 33.351 31.823 -0.629 0.000 1.033 37 V HN 1.044 nan 8.190 nan 0.000 0.429 38 K N 1.973 122.211 120.400 -0.270 0.000 2.581 38 K HA 0.696 5.015 4.320 -0.002 0.000 0.249 38 K C -0.163 176.309 176.600 -0.213 0.000 0.966 38 K CA -0.075 56.133 56.287 -0.133 0.000 0.811 38 K CB 1.810 34.322 32.500 0.021 0.000 1.223 38 K HN 1.330 nan 8.250 nan 0.000 0.438 39 G N 1.561 110.327 108.800 -0.058 0.000 2.420 39 G HA2 0.516 4.475 3.960 -0.002 0.000 0.284 39 G HA3 0.516 4.475 3.960 -0.002 0.000 0.284 39 G C -0.720 174.007 174.900 -0.287 0.000 1.177 39 G CA -0.323 44.789 45.100 0.020 0.000 0.841 39 G HN 0.674 nan 8.290 nan 0.000 0.527 40 S N -0.053 115.264 115.700 -0.639 0.000 2.656 40 S HA 0.478 4.947 4.470 -0.002 0.000 0.273 40 S C -0.247 173.933 174.600 -0.700 0.000 1.168 40 S CA -0.888 56.923 58.200 -0.649 0.000 0.817 40 S CB 1.486 64.557 63.200 -0.216 0.000 1.146 40 S HN 0.720 nan 8.310 nan 0.000 0.475 41 N N -0.157 118.322 118.700 -0.369 0.000 2.714 41 N HA -0.138 4.601 4.740 -0.002 0.000 0.253 41 N C -1.301 174.153 175.510 -0.094 0.000 1.024 41 N CA 0.698 53.656 53.050 -0.152 0.000 0.726 41 N CB -1.736 36.699 38.487 -0.087 0.000 0.908 41 N HN 0.574 nan 8.380 nan 0.000 0.542 42 F N 0.773 120.824 119.950 0.168 0.000 2.506 42 F HA 0.166 4.693 4.527 -0.001 0.000 0.371 42 F C 1.467 177.421 175.800 0.258 0.000 1.078 42 F CA -0.475 57.699 58.000 0.291 0.000 1.195 42 F CB 0.459 39.618 39.000 0.265 0.000 1.099 42 F HN 0.003 nan 8.300 nan 0.000 0.548 43 N N 3.661 122.605 118.700 0.406 0.000 2.546 43 N HA 0.093 4.832 4.740 -0.002 0.000 0.238 43 N C 0.384 175.884 175.510 -0.017 0.000 0.984 43 N CA -0.180 52.958 53.050 0.146 0.000 0.935 43 N CB 0.488 38.989 38.487 0.022 0.000 1.122 43 N HN 0.519 nan 8.380 nan 0.000 0.510 44 D N 2.412 122.864 120.400 0.088 0.000 2.178 44 D HA -0.087 4.552 4.640 -0.002 0.000 0.202 44 D C 1.537 177.656 176.300 -0.302 0.000 0.974 44 D CA 0.900 54.874 54.000 -0.043 0.000 0.841 44 D CB 0.185 41.084 40.800 0.165 0.000 0.953 44 D HN 0.671 nan 8.370 nan 0.000 0.478 45 A N 1.021 123.735 122.820 -0.178 0.000 1.873 45 A HA -0.008 4.311 4.320 -0.002 0.000 0.215 45 A C 2.227 179.662 177.584 -0.248 0.000 1.186 45 A CA 2.084 54.018 52.037 -0.173 0.000 0.616 45 A CB -0.503 18.439 19.000 -0.096 0.000 0.823 45 A HN 0.236 nan 8.150 nan 0.000 0.442 46 A N -1.997 120.663 122.820 -0.266 0.000 2.178 46 A HA 0.231 4.550 4.320 -0.002 0.000 0.211 46 A C 0.880 178.214 177.584 -0.417 0.000 1.157 46 A CA 0.769 52.649 52.037 -0.262 0.000 0.780 46 A CB -0.347 18.551 19.000 -0.170 0.000 0.828 46 A HN 0.576 nan 8.150 nan 0.000 0.476 47 Q N 0.436 119.764 119.800 -0.786 0.000 2.452 47 Q HA -0.156 4.183 4.340 -0.002 0.000 0.318 47 Q C -0.192 175.416 176.000 -0.653 0.000 1.386 47 Q CA 0.766 55.729 55.803 -1.400 0.000 0.872 47 Q CB -2.342 25.823 28.738 -0.955 0.000 1.151 47 Q HN 0.831 nan 8.270 nan 0.000 0.417 48 T N -3.290 111.044 114.554 -0.367 0.000 2.916 48 T HA 0.928 5.277 4.350 -0.002 0.000 0.292 48 T C -0.426 174.425 174.700 0.252 0.000 1.055 48 T CA -0.247 61.858 62.100 0.007 0.000 1.009 48 T CB 2.720 71.562 68.868 -0.043 0.000 1.118 48 T HN 0.543 nan 8.240 nan 0.000 0.497 49 A N 0.958 123.900 122.820 0.204 0.000 2.602 49 A HA 0.775 5.095 4.320 -0.002 0.000 0.290 49 A C -0.307 177.295 177.584 0.030 0.000 1.114 49 A CA -0.997 51.116 52.037 0.126 0.000 0.683 49 A CB 1.161 20.275 19.000 0.191 0.000 1.281 49 A HN 0.869 nan 8.150 nan 0.000 0.416 50 T N 1.457 115.993 114.554 -0.031 0.000 2.780 50 T HA 0.497 4.846 4.350 -0.002 0.000 0.294 50 T C -1.217 173.578 174.700 0.159 0.000 0.949 50 T CA 0.556 62.674 62.100 0.031 0.000 1.074 50 T CB -0.075 68.784 68.868 -0.015 0.000 0.910 50 T HN 0.327 nan 8.240 nan 0.000 0.501 51 Y N 2.087 122.385 120.300 -0.004 0.000 2.330 51 Y HA 0.391 4.940 4.550 -0.002 0.000 0.336 51 Y C 0.811 176.768 175.900 0.095 0.000 1.036 51 Y CA -1.108 57.017 58.100 0.042 0.000 1.125 51 Y CB 1.377 39.870 38.460 0.056 0.000 1.194 51 Y HN 0.528 nan 8.280 nan 0.000 0.469 52 T N 6.258 120.877 114.554 0.108 0.000 2.771 52 T HA 0.515 4.864 4.350 -0.002 0.000 0.281 52 T C -1.264 173.455 174.700 0.031 0.000 0.982 52 T CA -0.464 61.680 62.100 0.073 0.000 0.978 52 T CB 0.220 69.137 68.868 0.082 0.000 0.930 52 T HN 0.467 nan 8.240 nan 0.000 0.447 53 Y N 0.592 120.781 120.300 -0.184 0.000 2.615 53 Y HA 0.921 5.470 4.550 -0.001 0.000 0.341 53 Y C -0.012 175.552 175.900 -0.560 0.000 1.089 53 Y CA -1.006 56.747 58.100 -0.579 0.000 1.049 53 Y CB 1.303 39.588 38.460 -0.291 0.000 1.296 53 Y HN 0.930 nan 8.280 nan 0.000 0.470 54 G N 1.357 109.744 108.800 -0.688 0.000 2.360 54 G HA2 0.410 4.369 3.960 -0.002 0.000 0.276 54 G HA3 0.410 4.369 3.960 -0.002 0.000 0.276 54 G C -2.050 172.854 174.900 0.007 0.000 1.256 54 G CA -0.512 44.471 45.100 -0.195 0.000 0.890 54 G HN 1.391 nan 8.290 nan 0.000 0.486 55 N N -2.163 116.678 118.700 0.235 0.000 3.378 55 N HA 0.594 5.333 4.740 -0.002 0.000 0.294 55 N C -1.483 174.163 175.510 0.226 0.000 1.544 55 N CA -0.848 52.364 53.050 0.269 0.000 0.872 55 N CB 0.821 39.408 38.487 0.166 0.000 1.670 55 N HN 0.930 nan 8.380 nan 0.000 0.551 56 L N 0.745 122.067 121.223 0.165 0.000 2.433 56 L HA 0.615 4.954 4.340 -0.002 0.000 0.275 56 L C 0.820 177.738 176.870 0.080 0.000 1.128 56 L CA 0.563 55.468 54.840 0.109 0.000 0.875 56 L CB -0.254 41.850 42.059 0.075 0.000 1.171 56 L HN 0.802 nan 8.230 nan 0.000 0.463 57 G N 2.833 111.673 108.800 0.068 0.000 2.695 57 G HA2 0.478 4.437 3.960 -0.002 0.000 0.213 57 G HA3 0.478 4.437 3.960 -0.002 0.000 0.213 57 G C -0.413 174.506 174.900 0.032 0.000 1.406 57 G CA 0.059 45.188 45.100 0.048 0.000 1.049 57 G HN 0.773 nan 8.290 nan 0.000 0.573 58 S N -1.967 113.748 115.700 0.024 0.000 2.624 58 S HA 0.457 4.926 4.470 -0.002 0.000 0.263 58 S C 1.249 175.857 174.600 0.013 0.000 1.287 58 S CA 0.635 58.845 58.200 0.016 0.000 0.990 58 S CB 0.917 64.125 63.200 0.013 0.000 0.950 58 S HN 2.369 nan 8.310 nan 0.000 0.561 59 G N 0.898 109.703 108.800 0.008 0.000 2.179 59 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.257 59 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.257 59 G C 0.344 175.246 174.900 0.004 0.000 1.010 59 G CA 0.536 45.639 45.100 0.005 0.000 0.736 59 G HN 1.673 nan 8.290 nan 0.000 0.513 60 N N -1.539 117.164 118.700 0.005 0.000 2.721 60 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 60 N C 0.151 175.664 175.510 0.006 0.000 1.072 60 N CA 1.888 54.940 53.050 0.003 0.000 0.710 60 N CB -0.451 38.034 38.487 -0.005 0.000 0.993 60 N HN 0.786 nan 8.380 nan 0.000 0.547 61 Q N 0.104 119.912 119.800 0.013 0.000 2.342 61 Q HA 0.399 4.738 4.340 -0.002 0.000 0.267 61 Q C 0.131 176.151 176.000 0.033 0.000 1.038 61 Q CA -0.777 55.034 55.803 0.014 0.000 0.832 61 Q CB 1.526 30.270 28.738 0.009 0.000 1.323 61 Q HN 0.299 nan 8.270 nan 0.000 0.448 62 L N 1.939 123.180 121.223 0.030 0.000 2.416 62 L HA 0.149 4.488 4.340 -0.002 0.000 0.272 62 L C 1.111 178.043 176.870 0.103 0.000 1.161 62 L CA -0.136 54.753 54.840 0.081 0.000 0.845 62 L CB 0.344 42.401 42.059 -0.003 0.000 1.119 62 L HN 0.689 nan 8.230 nan 0.000 0.464 63 T N 0.900 115.542 114.554 0.146 0.000 2.860 63 T HA 0.290 4.639 4.350 -0.002 0.000 0.299 63 T C -0.266 174.511 174.700 0.129 0.000 1.045 63 T CA -0.682 61.476 62.100 0.096 0.000 1.071 63 T CB 1.101 70.004 68.868 0.059 0.000 0.985 63 T HN 0.611 nan 8.240 nan 0.000 0.537 64 Q N 1.046 120.860 119.800 0.023 0.000 2.285 64 Q HA 0.434 4.773 4.340 -0.002 0.000 0.269 64 Q C -1.124 174.773 176.000 -0.172 0.000 1.030 64 Q CA -0.669 55.120 55.803 -0.022 0.000 0.788 64 Q CB 2.810 31.562 28.738 0.024 0.000 1.266 64 Q HN 0.813 nan 8.270 nan 0.000 0.438 65 Q N 1.117 120.678 119.800 -0.399 0.000 2.389 65 Q HA 0.593 4.933 4.340 -0.002 0.000 0.277 65 Q C -1.221 174.532 176.000 -0.410 0.000 1.082 65 Q CA -0.517 55.014 55.803 -0.452 0.000 0.810 65 Q CB 2.320 30.664 28.738 -0.657 0.000 1.374 65 Q HN 0.731 nan 8.270 nan 0.000 0.422 66 T N -0.510 113.959 114.554 -0.142 0.000 2.945 66 T HA 0.968 5.317 4.350 -0.002 0.000 0.286 66 T C -0.589 174.194 174.700 0.138 0.000 1.025 66 T CA -0.366 61.745 62.100 0.018 0.000 1.039 66 T CB 1.763 70.644 68.868 0.022 0.000 1.068 66 T HN 0.738 nan 8.240 nan 0.000 0.497 67 A N 1.009 123.951 122.820 0.204 0.000 2.612 67 A HA 0.691 5.010 4.320 -0.002 0.000 0.293 67 A C -0.279 177.366 177.584 0.102 0.000 1.075 67 A CA -0.976 51.161 52.037 0.168 0.000 0.680 67 A CB 1.167 20.304 19.000 0.229 0.000 1.279 67 A HN 0.828 nan 8.150 nan 0.000 0.411 68 S N 0.513 116.237 115.700 0.039 0.000 2.531 68 S HA 0.531 5.000 4.470 -0.002 0.000 0.279 68 S C 0.388 174.945 174.600 -0.073 0.000 1.305 68 S CA 0.321 58.519 58.200 -0.004 0.000 1.058 68 S CB 0.838 64.031 63.200 -0.013 0.000 0.899 68 S HN 1.496 nan 8.310 nan 0.000 0.493 69 A N 3.049 125.792 122.820 -0.129 0.000 2.324 69 A HA 0.810 5.129 4.320 -0.002 0.000 0.330 69 A C 0.208 177.705 177.584 -0.145 0.000 1.165 69 A CA -0.621 51.234 52.037 -0.304 0.000 0.813 69 A CB 0.914 19.472 19.000 -0.737 0.000 1.197 69 A HN 0.892 nan 8.150 nan 0.000 0.484 70 S N 1.010 116.611 115.700 -0.165 0.000 2.819 70 S HA 0.822 5.291 4.470 -0.002 0.000 0.299 70 S C -1.051 173.487 174.600 -0.103 0.000 1.192 70 S CA -0.687 57.459 58.200 -0.089 0.000 0.847 70 S CB 0.934 64.071 63.200 -0.106 0.000 1.224 70 S HN 0.550 nan 8.310 nan 0.000 0.537 71 I N 1.507 122.030 120.570 -0.080 0.000 2.465 71 I HA 0.646 4.815 4.170 -0.002 0.000 0.291 71 I C -0.536 175.525 176.117 -0.093 0.000 1.014 71 I CA -0.341 60.918 61.300 -0.069 0.000 1.093 71 I CB 1.533 39.539 38.000 0.011 0.000 1.267 71 I HN 0.808 nan 8.210 nan 0.000 0.431 72 S N 3.911 119.549 115.700 -0.104 0.000 2.707 72 S HA 0.695 5.164 4.470 -0.002 0.000 0.303 72 S C 0.407 175.006 174.600 -0.002 0.000 1.132 72 S CA 0.379 58.553 58.200 -0.043 0.000 1.046 72 S CB 1.015 64.209 63.200 -0.011 0.000 1.004 72 S HN 1.191 nan 8.310 nan 0.000 0.483 73 G N 5.141 113.944 108.800 0.005 0.000 2.651 73 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.315 73 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.315 73 G C 0.412 175.316 174.900 0.007 0.000 1.258 73 G CA 0.799 45.906 45.100 0.012 0.000 1.002 73 G HN 0.859 nan 8.290 nan 0.000 0.551 74 N N 1.827 120.535 118.700 0.013 0.000 2.320 74 N HA 0.556 5.295 4.740 -0.002 0.000 0.237 74 N C 0.117 175.625 175.510 -0.003 0.000 1.129 74 N CA 1.169 54.223 53.050 0.006 0.000 0.854 74 N CB -0.053 38.441 38.487 0.012 0.000 1.083 74 N HN 1.016 nan 8.380 nan 0.000 0.504 75 A N 0.130 122.941 122.820 -0.015 0.000 2.350 75 A HA 0.588 4.907 4.320 -0.002 0.000 0.324 75 A C -0.412 177.102 177.584 -0.116 0.000 1.118 75 A CA -0.686 51.325 52.037 -0.044 0.000 0.783 75 A CB 0.738 19.742 19.000 0.005 0.000 1.236 75 A HN 0.296 nan 8.150 nan 0.000 0.457 76 I N 2.256 122.740 120.570 -0.144 0.000 2.352 76 I HA 0.233 4.402 4.170 -0.002 0.000 0.290 76 I C -0.556 175.385 176.117 -0.293 0.000 1.036 76 I CA -0.256 60.916 61.300 -0.213 0.000 1.336 76 I CB 1.254 39.112 38.000 -0.236 0.000 1.407 76 I HN 0.268 nan 8.210 nan 0.000 0.497 77 V N 7.879 127.576 119.914 -0.362 0.000 2.370 77 V HA 0.361 4.480 4.120 -0.002 0.000 0.283 77 V C -0.073 175.821 176.094 -0.333 0.000 1.023 77 V CA -0.530 61.502 62.300 -0.446 0.000 0.857 77 V CB 1.672 33.155 31.823 -0.568 0.000 0.985 77 V HN 0.414 nan 8.190 nan 0.000 0.443 78 V N 4.710 124.470 119.914 -0.256 0.000 2.447 78 V HA 0.791 4.910 4.120 -0.002 0.000 0.292 78 V C 0.831 176.855 176.094 -0.116 0.000 1.021 78 V CA 0.343 62.514 62.300 -0.215 0.000 0.850 78 V CB 0.661 32.321 31.823 -0.272 0.000 1.005 78 V HN 1.171 nan 8.190 nan 0.000 0.426 79 G N 5.146 113.910 108.800 -0.059 0.000 2.622 79 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.307 79 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.307 79 G C 1.035 175.957 174.900 0.037 0.000 1.226 79 G CA 1.145 46.242 45.100 -0.005 0.000 0.997 79 G HN 1.403 nan 8.290 nan 0.000 0.551 80 T N -1.497 113.086 114.554 0.048 0.000 3.100 80 T HA 0.300 4.649 4.350 -0.002 0.000 0.253 80 T C 0.450 175.238 174.700 0.147 0.000 1.118 80 T CA 1.124 63.276 62.100 0.087 0.000 1.058 80 T CB 0.163 69.048 68.868 0.029 0.000 0.953 80 T HN 0.418 nan 8.240 nan 0.000 0.515 81 D N 2.627 123.084 120.400 0.095 0.000 2.339 81 D HA 0.148 4.787 4.640 -0.002 0.000 0.256 81 D C -0.274 176.114 176.300 0.147 0.000 1.214 81 D CA 0.109 54.158 54.000 0.082 0.000 0.877 81 D CB 0.191 40.980 40.800 -0.018 0.000 1.111 81 D HN 0.515 nan 8.370 nan 0.000 0.478 82 H N 1.402 120.445 119.070 -0.045 0.000 2.673 82 H HA 0.241 4.796 4.556 -0.002 0.000 0.293 82 H C -0.312 174.997 175.328 -0.032 0.000 1.065 82 H CA -0.549 55.472 56.048 -0.045 0.000 1.236 82 H CB 0.850 30.593 29.762 -0.032 0.000 1.389 82 H HN 0.135 nan 8.280 nan 0.000 0.481 83 S N 3.398 119.106 115.700 0.013 0.000 2.399 83 S HA 0.009 4.478 4.470 -0.002 0.000 0.301 83 S C 0.419 175.022 174.600 0.003 0.000 1.093 83 S CA -0.529 57.677 58.200 0.010 0.000 1.077 83 S CB 0.690 63.865 63.200 -0.042 0.000 0.980 83 S HN 0.632 nan 8.310 nan 0.000 0.494 84 E N 3.254 123.478 120.200 0.040 0.000 2.324 84 E HA 0.125 4.474 4.350 -0.002 0.000 0.271 84 E C -0.748 175.870 176.600 0.031 0.000 1.028 84 E CA -0.406 56.014 56.400 0.034 0.000 0.890 84 E CB 0.564 30.293 29.700 0.048 0.000 1.004 84 E HN 0.300 nan 8.360 nan 0.000 0.431 85 V N 7.606 127.525 119.914 0.008 0.000 2.405 85 V HA -0.010 4.109 4.120 -0.002 0.000 0.264 85 V C 1.213 177.330 176.094 0.039 0.000 1.048 85 V CA 0.161 62.463 62.300 0.003 0.000 0.966 85 V CB 0.553 32.348 31.823 -0.046 0.000 1.015 85 V HN 0.790 nan 8.190 nan 0.000 0.477 86 L N 4.635 125.909 121.223 0.086 0.000 2.145 86 L HA 0.209 4.548 4.340 -0.002 0.000 0.201 86 L C 0.383 177.365 176.870 0.187 0.000 1.075 86 L CA 1.011 55.924 54.840 0.123 0.000 0.773 86 L CB 0.007 42.151 42.059 0.141 0.000 0.936 86 L HN 0.630 nan 8.230 nan 0.000 0.451 87 Y N -0.568 119.775 120.300 0.071 0.000 2.482 87 Y HA 0.497 5.050 4.550 0.005 0.000 0.334 87 Y C -0.908 175.030 175.900 0.064 0.000 1.091 87 Y CA -0.922 57.216 58.100 0.064 0.000 1.027 87 Y CB 1.900 40.405 38.460 0.075 0.000 1.306 87 Y HN -0.182 nan 8.280 nan 0.000 0.446 88 S N 3.051 118.165 115.700 -0.977 0.000 2.540 88 S HA 0.321 4.790 4.470 -0.002 0.000 0.275 88 S C -0.628 173.436 174.600 -0.893 0.000 1.123 88 S CA -0.300 57.494 58.200 -0.677 0.000 0.907 88 S CB 1.039 64.051 63.200 -0.314 0.000 1.081 88 S HN 0.819 nan 8.310 nan 0.000 0.476 89 D N 1.975 122.156 120.400 -0.365 0.000 2.349 89 D HA 0.204 4.843 4.640 -0.002 0.000 0.214 89 D C 1.344 177.585 176.300 -0.098 0.000 1.063 89 D CA 0.720 54.639 54.000 -0.135 0.000 0.847 89 D CB -0.420 40.451 40.800 0.118 0.000 0.933 89 D HN 1.129 nan 8.370 nan 0.000 0.513 90 G N -0.469 108.259 108.800 -0.119 0.000 2.166 90 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.260 90 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.260 90 G C 0.974 175.831 174.900 -0.072 0.000 0.986 90 G CA 0.781 45.813 45.100 -0.114 0.000 0.683 90 G HN 0.452 nan 8.290 nan 0.000 0.527 91 S N -2.332 113.355 115.700 -0.022 0.000 3.265 91 S HA 0.214 4.683 4.470 -0.002 0.000 0.259 91 S C 1.843 176.383 174.600 -0.100 0.000 1.089 91 S CA 1.526 59.674 58.200 -0.087 0.000 0.811 91 S CB 0.340 63.497 63.200 -0.071 0.000 0.858 91 S HN 1.240 nan 8.310 nan 0.000 0.452 92 T N -1.139 113.449 114.554 0.056 0.000 2.992 92 T HA 0.368 4.717 4.350 -0.002 0.000 0.255 92 T C 0.363 175.213 174.700 0.250 0.000 0.938 92 T CA 0.503 62.659 62.100 0.093 0.000 0.895 92 T CB 0.062 68.964 68.868 0.058 0.000 1.221 92 T HN 0.682 nan 8.240 nan 0.000 0.512 93 c N 0.704 119.496 118.600 0.319 0.000 3.307 93 c HA 0.850 5.419 4.570 -0.002 0.000 0.333 93 c C -2.225 172.038 174.090 0.289 0.000 1.291 93 c CA -1.106 55.443 56.329 0.366 0.000 1.273 93 c CB 1.640 44.322 42.510 0.287 0.000 1.580 93 c HN 0.433 nan 8.230 nan 0.000 0.481 94 D N 0.770 121.348 120.400 0.297 0.000 2.819 94 D HA 0.564 5.203 4.640 -0.002 0.000 0.232 94 D C -1.252 175.237 176.300 0.315 0.000 1.160 94 D CA -0.195 53.921 54.000 0.194 0.000 0.858 94 D CB 2.480 43.284 40.800 0.007 0.000 1.610 94 D HN 0.532 nan 8.370 nan 0.000 0.481 95 V N 1.371 121.461 119.914 0.293 0.000 2.409 95 V HA 0.458 4.577 4.120 -0.002 0.000 0.291 95 V C 0.299 176.545 176.094 0.254 0.000 1.020 95 V CA -0.707 61.792 62.300 0.333 0.000 0.848 95 V CB 1.441 33.477 31.823 0.355 0.000 0.990 95 V HN 0.504 nan 8.190 nan 0.000 0.430 96 V N 2.736 122.821 119.914 0.285 0.000 3.001 96 V HA 0.770 4.889 4.120 -0.002 0.000 0.314 96 V C -0.604 175.610 176.094 0.200 0.000 1.099 96 V CA -1.149 61.268 62.300 0.194 0.000 0.989 96 V CB 2.164 34.065 31.823 0.131 0.000 1.040 96 V HN 0.858 nan 8.190 nan 0.000 0.434 97 R N 2.020 122.602 120.500 0.136 0.000 2.437 97 R HA 0.818 5.157 4.340 -0.002 0.000 0.310 97 R C -1.901 174.461 176.300 0.104 0.000 0.955 97 R CA -0.684 55.486 56.100 0.117 0.000 0.851 97 R CB 1.677 32.026 30.300 0.082 0.000 1.161 97 R HN 0.877 nan 8.270 nan 0.000 0.446 98 L N 4.401 125.690 121.223 0.111 0.000 2.470 98 L HA 0.381 4.720 4.340 -0.002 0.000 0.268 98 L C -0.892 176.024 176.870 0.076 0.000 0.964 98 L CA 0.061 54.958 54.840 0.094 0.000 0.839 98 L CB 1.691 43.820 42.059 0.116 0.000 1.276 98 L HN 0.955 nan 8.230 nan 0.000 0.403 99 N N 4.007 122.739 118.700 0.053 0.000 2.721 99 N HA -0.202 4.537 4.740 -0.002 0.000 0.249 99 N C 0.974 176.506 175.510 0.036 0.000 1.072 99 N CA 1.002 54.075 53.050 0.037 0.000 0.710 99 N CB -0.968 37.540 38.487 0.036 0.000 0.993 99 N HN 1.357 nan 8.380 nan 0.000 0.547 100 G N -1.706 107.117 108.800 0.038 0.000 2.267 100 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.257 100 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.257 100 G C -0.013 174.912 174.900 0.040 0.000 0.998 100 G CA 0.519 45.638 45.100 0.032 0.000 0.620 100 G HN 0.403 nan 8.290 nan 0.000 0.529 101 Q N 0.581 120.416 119.800 0.058 0.000 2.327 101 Q HA 0.496 4.835 4.340 -0.002 0.000 0.254 101 Q C 0.435 176.497 176.000 0.103 0.000 0.952 101 Q CA -0.100 55.748 55.803 0.075 0.000 0.884 101 Q CB 1.332 30.121 28.738 0.085 0.000 1.224 101 Q HN 0.398 nan 8.270 nan 0.000 0.422 102 I N 2.002 122.634 120.570 0.103 0.000 2.336 102 I HA 0.280 4.449 4.170 -0.002 0.000 0.292 102 I C 0.226 176.538 176.117 0.326 0.000 0.991 102 I CA -0.261 61.129 61.300 0.149 0.000 1.227 102 I CB 0.876 38.862 38.000 -0.024 0.000 1.366 102 I HN 0.502 nan 8.210 nan 0.000 0.466 103 E N 5.186 125.610 120.200 0.372 0.000 2.210 103 E HA 0.468 4.817 4.350 -0.002 0.000 0.266 103 E C -1.256 175.534 176.600 0.317 0.000 0.883 103 E CA -0.921 55.665 56.400 0.311 0.000 0.761 103 E CB 3.121 33.029 29.700 0.347 0.000 1.156 103 E HN 0.282 nan 8.360 nan 0.000 0.412 104 L N 3.713 124.923 121.223 -0.022 0.000 2.294 104 L HA 0.485 4.824 4.340 -0.002 0.000 0.283 104 L C -1.856 175.010 176.870 -0.008 0.000 1.015 104 L CA -0.379 54.440 54.840 -0.034 0.000 0.831 104 L CB 0.247 41.999 42.059 -0.512 0.000 1.217 104 L HN 0.487 nan 8.230 nan 0.000 0.420 105 W N 6.350 127.745 121.300 0.159 0.000 2.551 105 W HA 0.689 5.347 4.660 -0.003 0.000 0.330 105 W C -0.121 176.582 176.519 0.306 0.000 1.063 105 W CA -0.525 56.960 57.345 0.235 0.000 1.222 105 W CB 1.412 30.985 29.460 0.188 0.000 1.349 105 W HN 0.494 nan 8.180 nan 0.000 0.536 106 I N -0.335 120.542 120.570 0.512 0.000 2.545 106 I HA 0.427 4.596 4.170 -0.002 0.000 0.292 106 I C 0.019 176.241 176.117 0.174 0.000 1.040 106 I CA -1.173 60.307 61.300 0.299 0.000 1.068 106 I CB 1.923 39.925 38.000 0.002 0.000 1.251 106 I HN 0.411 nan 8.210 nan 0.000 0.424 107 H N 4.149 123.106 119.070 -0.188 0.000 2.771 107 H HA 0.059 4.614 4.556 -0.002 0.000 0.364 107 H C 1.017 176.186 175.328 -0.266 0.000 1.133 107 H CA 0.937 56.608 56.048 -0.628 0.000 1.423 107 H CB 1.643 31.042 29.762 -0.606 0.000 1.425 107 H HN 0.947 nan 8.280 nan 0.000 0.606 108 S N 1.909 117.123 115.700 -0.810 0.000 2.419 108 S HA -0.233 4.236 4.470 -0.002 0.000 0.235 108 S C 2.127 176.608 174.600 -0.197 0.000 1.019 108 S CA 1.255 59.252 58.200 -0.340 0.000 0.982 108 S CB -0.454 62.547 63.200 -0.332 0.000 0.789 108 S HN 0.669 nan 8.310 nan 0.000 0.490 109 S N 1.560 117.215 115.700 -0.074 0.000 2.515 109 S HA 0.322 4.791 4.470 -0.002 0.000 0.231 109 S C 1.541 176.139 174.600 -0.003 0.000 0.987 109 S CA 0.353 58.593 58.200 0.067 0.000 0.936 109 S CB -0.385 62.946 63.200 0.218 0.000 0.766 109 S HN 0.758 nan 8.310 nan 0.000 0.528 110 A N 1.463 124.253 122.820 -0.049 0.000 2.390 110 A HA 0.293 4.612 4.320 -0.002 0.000 0.232 110 A C 2.004 179.465 177.584 -0.206 0.000 1.233 110 A CA 0.526 52.505 52.037 -0.097 0.000 0.907 110 A CB -0.732 18.229 19.000 -0.064 0.000 0.967 110 A HN 0.637 nan 8.150 nan 0.000 0.512 111 T N -3.059 111.339 114.554 -0.261 0.000 3.035 111 T HA -0.022 4.327 4.350 -0.002 0.000 0.268 111 T C 1.407 175.974 174.700 -0.221 0.000 1.109 111 T CA 1.645 63.494 62.100 -0.419 0.000 1.119 111 T CB -0.203 68.341 68.868 -0.540 0.000 0.900 111 T HN 0.156 nan 8.240 nan 0.000 0.503 112 S N 2.399 118.017 115.700 -0.137 0.000 2.577 112 S HA 0.180 4.649 4.470 -0.002 0.000 0.219 112 S C 0.542 175.090 174.600 -0.086 0.000 0.962 112 S CA -0.281 57.869 58.200 -0.082 0.000 0.921 112 S CB -0.253 62.915 63.200 -0.053 0.000 0.789 112 S HN 0.930 nan 8.310 nan 0.000 0.497 113 N N -0.490 118.136 118.700 -0.122 0.000 2.622 113 N HA 0.045 4.784 4.740 -0.002 0.000 0.304 113 N C 0.582 176.004 175.510 -0.146 0.000 1.844 113 N CA -0.134 52.855 53.050 -0.102 0.000 0.886 113 N CB -0.201 38.244 38.487 -0.069 0.000 1.366 113 N HN 0.036 nan 8.380 nan 0.000 0.491 114 T N -4.768 109.653 114.554 -0.221 0.000 3.072 114 T HA 0.037 4.386 4.350 -0.002 0.000 0.266 114 T C 1.592 176.198 174.700 -0.156 0.000 1.127 114 T CA 0.930 62.801 62.100 -0.381 0.000 1.107 114 T CB -0.292 68.149 68.868 -0.711 0.000 0.910 114 T HN 0.355 nan 8.240 nan 0.000 0.513 115 G N 0.798 109.564 108.800 -0.057 0.000 3.042 115 G HA2 0.138 4.097 3.960 -0.002 0.000 0.212 115 G HA3 0.138 4.097 3.960 -0.002 0.000 0.212 115 G C 0.778 175.686 174.900 0.013 0.000 1.166 115 G CA -0.433 44.676 45.100 0.014 0.000 0.767 115 G HN 0.530 nan 8.290 nan 0.000 0.546 116 N N 0.693 119.386 118.700 -0.012 0.000 2.610 116 N HA 0.252 4.991 4.740 -0.002 0.000 0.307 116 N C -0.441 175.069 175.510 -0.000 0.000 1.813 116 N CA -0.105 52.944 53.050 -0.002 0.000 0.901 116 N CB 1.206 39.688 38.487 -0.008 0.000 1.354 116 N HN 0.148 nan 8.380 nan 0.000 0.491 117 L N 0.527 121.759 121.223 0.015 0.000 2.439 117 L HA 0.217 4.556 4.340 -0.002 0.000 0.261 117 L C 1.228 178.128 176.870 0.051 0.000 1.153 117 L CA -0.683 54.177 54.840 0.033 0.000 0.808 117 L CB 0.451 42.547 42.059 0.062 0.000 1.126 117 L HN 0.159 nan 8.230 nan 0.000 0.460 118 N N 0.982 119.723 118.700 0.068 0.000 2.132 118 N HA -0.142 4.597 4.740 -0.002 0.000 0.280 118 N C 1.154 176.686 175.510 0.037 0.000 1.318 118 N CA 0.694 53.785 53.050 0.069 0.000 0.822 118 N CB 0.823 39.391 38.487 0.133 0.000 1.058 118 N HN 0.734 nan 8.380 nan 0.000 0.489 119 S N 2.610 118.312 115.700 0.004 0.000 2.400 119 S HA -0.169 4.300 4.470 -0.002 0.000 0.232 119 S C 2.078 176.625 174.600 -0.087 0.000 1.025 119 S CA 1.071 59.260 58.200 -0.020 0.000 0.993 119 S CB -0.521 62.667 63.200 -0.020 0.000 0.808 119 S HN 0.695 nan 8.310 nan 0.000 0.478 120 c N 0.831 119.314 118.600 -0.195 0.000 2.435 120 c HA 0.039 4.608 4.570 -0.002 0.000 0.279 120 c C 3.042 176.846 174.090 -0.476 0.000 1.321 120 c CA 0.213 56.231 56.329 -0.519 0.000 1.752 120 c CB -1.821 40.062 42.510 -1.047 0.000 1.959 120 c HN 0.754 nan 8.230 nan 0.000 0.500 121 c N 1.098 119.618 118.600 -0.135 0.000 2.489 121 c HA -0.082 4.487 4.570 -0.002 0.000 0.279 121 c C 3.081 177.258 174.090 0.144 0.000 1.266 121 c CA 1.955 58.366 56.329 0.136 0.000 1.707 121 c CB -1.507 41.155 42.510 0.252 0.000 2.059 121 c HN 0.799 nan 8.230 nan 0.000 0.481 122 T N -0.571 114.050 114.554 0.111 0.000 2.777 122 T HA -0.155 4.194 4.350 -0.002 0.000 0.266 122 T C 1.174 175.957 174.700 0.137 0.000 1.040 122 T CA 1.965 64.155 62.100 0.150 0.000 1.141 122 T CB -0.513 68.427 68.868 0.120 0.000 0.868 122 T HN 0.365 nan 8.240 nan 0.000 0.444 123 D N 1.490 121.920 120.400 0.050 0.000 2.104 123 D HA -0.059 4.580 4.640 -0.002 0.000 0.194 123 D C 2.119 178.443 176.300 0.039 0.000 0.994 123 D CA 1.315 55.328 54.000 0.023 0.000 0.830 123 D CB -0.338 40.442 40.800 -0.032 0.000 0.959 123 D HN 0.375 nan 8.370 nan 0.000 0.452 124 K N 0.159 120.583 120.400 0.041 0.000 2.057 124 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 124 K C 1.950 178.625 176.600 0.125 0.000 1.049 124 K CA 0.713 57.047 56.287 0.078 0.000 0.931 124 K CB -0.780 31.791 32.500 0.119 0.000 0.714 124 K HN 0.103 nan 8.250 nan 0.000 0.440 125 F N 1.485 121.466 119.950 0.050 0.000 2.095 125 F HA -0.207 4.319 4.527 -0.002 0.000 0.298 125 F C 1.617 177.428 175.800 0.018 0.000 1.104 125 F CA 1.815 59.842 58.000 0.045 0.000 1.232 125 F CB -0.406 38.621 39.000 0.044 0.000 0.987 125 F HN 0.144 nan 8.300 nan 0.000 0.475 126 N N 0.382 119.117 118.700 0.058 0.000 2.166 126 N HA -0.172 4.567 4.740 -0.002 0.000 0.186 126 N C 1.791 177.239 175.510 -0.103 0.000 1.019 126 N CA 1.529 54.553 53.050 -0.044 0.000 0.856 126 N CB -0.538 37.983 38.487 0.057 0.000 0.993 126 N HN 0.523 nan 8.380 nan 0.000 0.426 127 Q N 0.497 120.262 119.800 -0.058 0.000 2.046 127 Q HA -0.044 4.296 4.340 -0.002 0.000 0.200 127 Q C 1.560 177.508 176.000 -0.087 0.000 0.975 127 Q CA 0.940 56.711 55.803 -0.054 0.000 0.836 127 Q CB 0.049 28.774 28.738 -0.022 0.000 0.896 127 Q HN 0.275 nan 8.270 nan 0.000 0.428 128 E N 0.858 120.994 120.200 -0.107 0.000 2.208 128 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 128 E C 1.710 178.207 176.600 -0.173 0.000 0.988 128 E CA 0.980 57.317 56.400 -0.105 0.000 0.828 128 E CB -0.004 29.663 29.700 -0.054 0.000 0.763 128 E HN 0.454 nan 8.360 nan 0.000 0.478 129 K N 0.326 120.536 120.400 -0.317 0.000 2.365 129 K HA 0.023 4.342 4.320 -0.002 0.000 0.199 129 K C 1.374 177.863 176.600 -0.184 0.000 1.045 129 K CA 0.928 57.017 56.287 -0.329 0.000 0.962 129 K CB -0.083 32.060 32.500 -0.595 0.000 0.759 129 K HN 0.021 nan 8.250 nan 0.000 0.469 130 G N 1.473 110.187 108.800 -0.143 0.000 2.622 130 G HA2 -0.441 3.518 3.960 -0.002 0.000 0.307 130 G HA3 -0.441 3.518 3.960 -0.002 0.000 0.307 130 G C 0.755 175.607 174.900 -0.081 0.000 1.226 130 G CA 1.108 46.155 45.100 -0.088 0.000 0.997 130 G HN 0.610 nan 8.290 nan 0.000 0.551 131 S N 0.436 116.101 115.700 -0.059 0.000 2.597 131 S HA 0.381 4.850 4.470 -0.002 0.000 0.224 131 S C 0.832 175.404 174.600 -0.047 0.000 0.955 131 S CA 0.409 58.581 58.200 -0.047 0.000 0.933 131 S CB 0.233 63.414 63.200 -0.032 0.000 0.788 131 S HN 0.707 nan 8.310 nan 0.000 0.488 132 R N 2.517 122.982 120.500 -0.058 0.000 2.298 132 R HA 0.376 4.715 4.340 -0.002 0.000 0.310 132 R C -2.807 173.461 176.300 -0.053 0.000 1.068 132 R CA -1.752 54.324 56.100 -0.041 0.000 0.957 132 R CB -0.190 30.089 30.300 -0.035 0.000 1.003 132 R HN 0.162 nan 8.270 nan 0.000 0.454 133 P HA -0.097 nan 4.420 nan 0.000 0.265 133 P C -0.583 176.629 177.300 -0.147 0.000 1.193 133 P CA 0.125 63.158 63.100 -0.110 0.000 0.765 133 P CB 0.508 32.126 31.700 -0.136 0.000 0.823 134 E N 2.922 123.034 120.200 -0.146 0.000 2.314 134 E HA 0.292 4.641 4.350 -0.002 0.000 0.262 134 E C -0.609 175.800 176.600 -0.318 0.000 1.093 134 E CA -0.683 55.685 56.400 -0.054 0.000 0.908 134 E CB 0.762 30.527 29.700 0.108 0.000 1.091 134 E HN 0.498 nan 8.360 nan 0.000 0.425 135 H N 0.358 119.436 119.070 0.012 0.000 2.667 135 H HA 0.304 4.860 4.556 -0.001 0.000 0.353 135 H C -1.023 174.255 175.328 -0.082 0.000 1.072 135 H CA -0.921 55.112 56.048 -0.024 0.000 1.214 135 H CB 1.993 31.749 29.762 -0.010 0.000 1.600 135 H HN 0.270 nan 8.280 nan 0.000 0.527 136 V N 3.742 123.671 119.914 0.025 0.000 2.383 136 V HA 0.056 4.175 4.120 -0.002 0.000 0.275 136 V C 0.950 177.074 176.094 0.049 0.000 1.036 136 V CA -0.267 62.021 62.300 -0.020 0.000 0.889 136 V CB 1.387 33.219 31.823 0.015 0.000 0.985 136 V HN 0.620 nan 8.190 nan 0.000 0.459 137 V N 3.844 123.796 119.914 0.063 0.000 3.212 137 V HA 0.106 4.225 4.120 -0.002 0.000 0.244 137 V C 0.418 176.582 176.094 0.118 0.000 1.151 137 V CA 0.249 62.589 62.300 0.067 0.000 1.119 137 V CB -0.097 31.735 31.823 0.014 0.000 0.838 137 V HN 0.761 nan 8.190 nan 0.000 0.470 138 Y N 4.054 124.410 120.300 0.092 0.000 2.309 138 Y HA 0.541 5.090 4.550 -0.002 0.000 0.327 138 Y C 0.508 176.411 175.900 0.005 0.000 1.172 138 Y CA -0.913 57.213 58.100 0.043 0.000 1.280 138 Y CB 0.446 38.923 38.460 0.028 0.000 1.234 138 Y HN 0.307 nan 8.280 nan 0.000 0.512 139 R N 1.760 121.603 120.500 -1.095 0.000 2.740 139 R HA 0.411 4.750 4.340 -0.002 0.000 0.273 139 R C 0.402 176.011 176.300 -1.151 0.000 0.998 139 R CA -0.196 55.409 56.100 -0.824 0.000 0.900 139 R CB 1.236 31.318 30.300 -0.362 0.000 1.223 139 R HN 0.646 nan 8.270 nan 0.000 0.466 140 S N -0.189 115.177 115.700 -0.558 0.000 2.419 140 S HA -0.199 4.270 4.470 -0.002 0.000 0.235 140 S C 1.467 175.911 174.600 -0.260 0.000 1.019 140 S CA 1.583 59.598 58.200 -0.309 0.000 0.982 140 S CB -0.705 62.425 63.200 -0.117 0.000 0.789 140 S HN 0.825 nan 8.310 nan 0.000 0.490 141 T N -1.140 113.260 114.554 -0.256 0.000 3.148 141 T HA 0.226 4.575 4.350 -0.002 0.000 0.253 141 T C 0.821 175.424 174.700 -0.161 0.000 1.134 141 T CA -0.163 61.839 62.100 -0.164 0.000 1.051 141 T CB -1.382 67.413 68.868 -0.121 0.000 0.959 141 T HN 0.399 nan 8.240 nan 0.000 0.525 142 c N 3.641 122.084 118.600 -0.262 0.000 2.611 142 c HA 0.256 4.825 4.570 -0.002 0.000 0.416 142 c C -1.584 172.487 174.090 -0.031 0.000 1.366 142 c CA -1.245 54.998 56.329 -0.144 0.000 1.761 142 c CB -0.155 42.231 42.510 -0.207 0.000 2.619 142 c HN 0.415 nan 8.230 nan 0.000 0.606 143 P HA 0.071 nan 4.420 nan 0.000 0.270 143 P C -0.170 177.183 177.300 0.089 0.000 1.223 143 P CA 0.004 63.122 63.100 0.029 0.000 0.785 143 P CB 0.402 32.107 31.700 0.008 0.000 0.923 144 N N 0.710 119.440 118.700 0.051 0.000 2.374 144 N HA 0.020 4.759 4.740 -0.002 0.000 0.241 144 N C 0.227 175.709 175.510 -0.046 0.000 1.262 144 N CA 0.100 53.183 53.050 0.055 0.000 0.880 144 N CB -0.059 38.432 38.487 0.007 0.000 1.105 144 N HN 0.317 nan 8.380 nan 0.000 0.438 145 L N 1.860 123.012 121.223 -0.119 0.000 2.473 145 L HA 0.165 4.504 4.340 -0.002 0.000 0.268 145 L C -1.710 175.014 176.870 -0.242 0.000 1.215 145 L CA -1.415 53.217 54.840 -0.348 0.000 0.823 145 L CB -0.240 41.590 42.059 -0.380 0.000 1.099 145 L HN 0.284 nan 8.230 nan 0.000 0.483 146 P HA -0.005 nan 4.420 nan 0.000 0.264 146 P C -0.776 176.475 177.300 -0.081 0.000 1.183 146 P CA 0.136 63.158 63.100 -0.130 0.000 0.763 146 P CB 0.465 32.120 31.700 -0.075 0.000 0.807 147 Q N 0.000 119.769 119.800 -0.052 0.000 2.315 147 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 147 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 147 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481