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 1t6g_1_D DATA FIRST_RESID 2 DATA SEQUENCE AGINYVQNYN GNLGDFTYDE SAGTFSMYWE DGVSSDFVVG LGWTTGSSNA DATA SEQUENCE ITYSAEYSAS GSSSYLAVYG WVNYPQAEYY IVEDYGDYNP cSSATSLGTV DATA SEQUENCE YSDGSTYQVc TDTRTNEPSI TGTSTFTQYF SVRESTRTSG TVTVANHFNF DATA SEQUENCE WAQHGFGNSD FNYQVMAVEA WSGAGSASVT IS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.830 177.584 0.409 0.000 1.274 2 A CA 0.000 52.129 52.037 0.153 0.000 0.836 2 A CB 0.000 19.063 19.000 0.105 0.000 0.831 3 G N 0.190 109.174 108.800 0.306 0.000 2.414 3 G HA2 0.459 4.419 3.960 -0.001 0.000 0.236 3 G HA3 0.459 4.419 3.960 -0.001 0.000 0.236 3 G C 0.218 175.318 174.900 0.334 0.000 1.293 3 G CA -0.216 45.052 45.100 0.280 0.000 0.869 3 G HN 0.605 nan 8.290 nan 0.000 0.556 4 I N 2.132 122.789 120.570 0.146 0.000 2.752 4 I HA -0.056 4.114 4.170 -0.001 0.000 0.289 4 I C 0.763 176.866 176.117 -0.023 0.000 1.197 4 I CA 0.373 61.592 61.300 -0.135 0.000 1.432 4 I CB 0.744 38.656 38.000 -0.146 0.000 1.359 4 I HN 0.778 nan 8.210 nan 0.000 0.571 5 N N 5.182 123.862 118.700 -0.034 0.000 2.167 5 N HA 0.030 4.770 4.740 -0.001 0.000 0.234 5 N C -0.758 174.800 175.510 0.079 0.000 1.312 5 N CA -0.389 52.698 53.050 0.061 0.000 0.861 5 N CB 0.140 38.714 38.487 0.145 0.000 1.217 5 N HN 0.490 nan 8.380 nan 0.000 0.504 6 Y N 0.351 120.557 120.300 -0.156 0.000 2.433 6 Y HA 0.620 5.169 4.550 -0.000 0.000 0.337 6 Y C -1.667 174.083 175.900 -0.249 0.000 1.026 6 Y CA -1.041 56.963 58.100 -0.160 0.000 1.037 6 Y CB 1.932 40.332 38.460 -0.099 0.000 1.245 6 Y HN -0.134 nan 8.280 nan 0.000 0.443 7 V N 5.982 125.401 119.914 -0.824 0.000 2.384 7 V HA 0.310 4.429 4.120 -0.001 0.000 0.287 7 V C -0.595 174.997 176.094 -0.838 0.000 1.020 7 V CA -0.747 61.117 62.300 -0.728 0.000 0.850 7 V CB 1.336 32.713 31.823 -0.742 0.000 0.987 7 V HN 0.707 nan 8.190 nan 0.000 0.436 8 Q N 4.377 123.890 119.800 -0.477 0.000 2.294 8 Q HA 0.377 4.717 4.340 -0.001 0.000 0.257 8 Q C -0.523 175.283 176.000 -0.322 0.000 0.955 8 Q CA 0.363 55.974 55.803 -0.320 0.000 0.936 8 Q CB 0.727 29.405 28.738 -0.100 0.000 1.188 8 Q HN 0.713 nan 8.270 nan 0.000 0.420 9 N N 4.370 122.931 118.700 -0.232 0.000 2.685 9 N HA 0.097 4.837 4.740 -0.001 0.000 0.252 9 N C -2.377 173.115 175.510 -0.028 0.000 1.261 9 N CA -0.383 52.555 53.050 -0.187 0.000 0.768 9 N CB 0.288 38.752 38.487 -0.039 0.000 1.304 9 N HN 0.578 nan 8.380 nan 0.000 0.536 10 Y N 3.678 123.892 120.300 -0.143 0.000 2.402 10 Y HA 0.378 4.927 4.550 -0.001 0.000 0.332 10 Y C 0.231 176.119 175.900 -0.020 0.000 0.960 10 Y CA -0.510 57.558 58.100 -0.053 0.000 1.228 10 Y CB 0.307 38.758 38.460 -0.016 0.000 1.120 10 Y HN 0.453 nan 8.280 nan 0.000 0.491 11 N N 2.806 121.282 118.700 -0.374 0.000 2.747 11 N HA -0.195 4.544 4.740 -0.001 0.000 0.249 11 N C 1.231 176.619 175.510 -0.203 0.000 1.107 11 N CA 1.070 53.928 53.050 -0.320 0.000 0.707 11 N CB -1.144 37.062 38.487 -0.469 0.000 1.054 11 N HN 0.964 nan 8.380 nan 0.000 0.555 12 G N 1.158 109.830 108.800 -0.212 0.000 2.450 12 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.220 12 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.220 12 G C 1.224 176.050 174.900 -0.123 0.000 1.130 12 G CA 1.179 46.118 45.100 -0.268 0.000 0.760 12 G HN 0.830 nan 8.290 nan 0.000 0.557 13 N N 0.115 118.781 118.700 -0.056 0.000 2.585 13 N HA 0.025 4.764 4.740 -0.001 0.000 0.188 13 N C 1.874 177.363 175.510 -0.034 0.000 1.102 13 N CA 0.244 53.282 53.050 -0.020 0.000 0.920 13 N CB -0.273 38.209 38.487 -0.007 0.000 0.963 13 N HN 0.351 nan 8.380 nan 0.000 0.447 14 L N -0.549 120.628 121.223 -0.075 0.000 2.376 14 L HA 0.190 4.529 4.340 -0.001 0.000 0.219 14 L C 1.457 178.317 176.870 -0.017 0.000 1.133 14 L CA 0.488 55.309 54.840 -0.032 0.000 0.816 14 L CB -0.339 41.723 42.059 0.004 0.000 0.933 14 L HN 0.390 nan 8.230 nan 0.000 0.449 15 G N -1.735 107.013 108.800 -0.087 0.000 3.247 15 G HA2 0.284 4.244 3.960 -0.001 0.000 0.199 15 G HA3 0.284 4.244 3.960 -0.001 0.000 0.199 15 G C -1.491 173.447 174.900 0.063 0.000 1.172 15 G CA -0.358 44.752 45.100 0.018 0.000 0.844 15 G HN -0.135 nan 8.290 nan 0.000 0.619 16 D N 0.572 121.066 120.400 0.157 0.000 2.460 16 D HA 0.381 5.021 4.640 -0.001 0.000 0.232 16 D C -1.446 175.038 176.300 0.307 0.000 1.079 16 D CA -0.160 53.959 54.000 0.198 0.000 0.864 16 D CB 1.519 42.437 40.800 0.197 0.000 1.048 16 D HN 0.073 nan 8.370 nan 0.000 0.523 17 F N 2.230 122.223 119.950 0.073 0.000 2.385 17 F HA 0.396 4.923 4.527 0.000 0.000 0.360 17 F C -0.346 175.540 175.800 0.143 0.000 1.122 17 F CA -0.484 57.583 58.000 0.111 0.000 1.090 17 F CB 1.026 40.051 39.000 0.040 0.000 1.150 17 F HN -0.066 nan 8.300 nan 0.000 0.472 18 T N 7.029 121.532 114.554 -0.085 0.000 2.887 18 T HA 0.641 4.991 4.350 -0.001 0.000 0.288 18 T C -1.471 173.072 174.700 -0.262 0.000 1.021 18 T CA -0.370 61.571 62.100 -0.266 0.000 1.000 18 T CB 1.590 70.432 68.868 -0.043 0.000 1.034 18 T HN 0.514 nan 8.240 nan 0.000 0.467 19 Y N -0.738 119.357 120.300 -0.342 0.000 2.656 19 Y HA 0.753 5.303 4.550 -0.000 0.000 0.334 19 Y C -1.781 174.060 175.900 -0.099 0.000 1.179 19 Y CA -1.311 56.682 58.100 -0.177 0.000 1.050 19 Y CB 1.551 39.833 38.460 -0.297 0.000 1.308 19 Y HN 0.452 nan 8.280 nan 0.000 0.456 20 D N 1.384 121.892 120.400 0.180 0.000 2.386 20 D HA 0.223 4.863 4.640 -0.001 0.000 0.247 20 D C -0.156 176.240 176.300 0.160 0.000 1.336 20 D CA -0.280 53.786 54.000 0.110 0.000 0.976 20 D CB 1.491 42.320 40.800 0.048 0.000 1.257 20 D HN 0.863 nan 8.370 nan 0.000 0.570 21 E N 0.725 121.029 120.200 0.174 0.000 2.077 21 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 21 E C 1.791 178.439 176.600 0.081 0.000 0.989 21 E CA 1.499 57.960 56.400 0.103 0.000 0.800 21 E CB 0.240 29.981 29.700 0.068 0.000 0.746 21 E HN 0.525 nan 8.360 nan 0.000 0.452 22 S N 0.692 116.437 115.700 0.076 0.000 2.423 22 S HA -0.027 4.442 4.470 -0.001 0.000 0.231 22 S C 2.080 176.724 174.600 0.074 0.000 1.014 22 S CA 0.797 59.038 58.200 0.069 0.000 0.965 22 S CB 0.044 63.277 63.200 0.055 0.000 0.785 22 S HN 0.263 nan 8.310 nan 0.000 0.495 23 A N 0.877 123.742 122.820 0.075 0.000 2.178 23 A HA 0.561 4.880 4.320 -0.001 0.000 0.211 23 A C 1.789 179.429 177.584 0.094 0.000 1.157 23 A CA 0.539 52.621 52.037 0.076 0.000 0.780 23 A CB -1.112 17.927 19.000 0.064 0.000 0.828 23 A HN 1.509 nan 8.150 nan 0.000 0.476 24 G N 0.025 108.890 108.800 0.108 0.000 2.198 24 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.260 24 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.260 24 G C 0.329 175.321 174.900 0.153 0.000 1.025 24 G CA 0.888 46.064 45.100 0.127 0.000 0.769 24 G HN 1.503 nan 8.290 nan 0.000 0.507 25 T N -1.655 112.996 114.554 0.162 0.000 2.885 25 T HA 0.844 5.194 4.350 -0.001 0.000 0.285 25 T C -0.424 174.449 174.700 0.288 0.000 1.019 25 T CA -0.377 61.813 62.100 0.150 0.000 1.010 25 T CB 2.581 71.504 68.868 0.091 0.000 1.022 25 T HN 1.577 nan 8.240 nan 0.000 0.466 26 F N -0.676 119.362 119.950 0.147 0.000 2.668 26 F HA 0.838 5.364 4.527 -0.001 0.000 0.309 26 F C -0.897 175.022 175.800 0.200 0.000 1.117 26 F CA -1.074 57.036 58.000 0.183 0.000 0.951 26 F CB 1.388 40.564 39.000 0.294 0.000 1.323 26 F HN 0.866 nan 8.300 nan 0.000 0.451 27 S N 2.275 118.215 115.700 0.400 0.000 2.569 27 S HA 0.838 5.308 4.470 -0.001 0.000 0.280 27 S C -1.315 173.574 174.600 0.481 0.000 1.111 27 S CA -0.667 57.699 58.200 0.276 0.000 0.887 27 S CB 2.063 65.396 63.200 0.221 0.000 1.095 27 S HN 1.117 nan 8.310 nan 0.000 0.476 28 M N 2.356 122.128 119.600 0.286 0.000 2.183 28 M HA 0.539 5.019 4.480 -0.001 0.000 0.277 28 M C -2.597 173.835 176.300 0.220 0.000 0.995 28 M CA -0.446 55.060 55.300 0.344 0.000 0.969 28 M CB 0.979 33.779 32.600 0.333 0.000 1.659 28 M HN 0.757 nan 8.290 nan 0.000 0.462 29 Y N 4.069 124.580 120.300 0.353 0.000 2.331 29 Y HA 0.559 5.108 4.550 -0.000 0.000 0.338 29 Y C -0.555 175.562 175.900 0.362 0.000 0.992 29 Y CA 0.049 58.316 58.100 0.278 0.000 1.121 29 Y CB 1.137 39.670 38.460 0.121 0.000 1.184 29 Y HN 0.813 nan 8.280 nan 0.000 0.469 30 W N 2.621 124.005 121.300 0.140 0.000 1.187 30 W HA 0.510 5.170 4.660 -0.001 0.000 0.297 30 W C -0.047 176.530 176.519 0.097 0.000 0.842 30 W CA -0.583 56.825 57.345 0.104 0.000 2.286 30 W CB 0.110 29.655 29.460 0.141 0.000 1.736 30 W HN 0.325 nan 8.180 nan 0.000 0.507 31 E N 0.918 121.128 120.200 0.017 0.000 2.274 31 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 31 E C 0.700 177.295 176.600 -0.009 0.000 0.996 31 E CA 1.149 57.504 56.400 -0.074 0.000 0.840 31 E CB 0.043 29.717 29.700 -0.043 0.000 0.772 31 E HN 0.472 nan 8.360 nan 0.000 0.491 32 D N 0.203 120.635 120.400 0.054 0.000 2.348 32 D HA 0.083 4.722 4.640 -0.001 0.000 0.216 32 D C 0.946 177.295 176.300 0.082 0.000 0.970 32 D CA 0.968 55.002 54.000 0.057 0.000 0.889 32 D CB 0.196 41.034 40.800 0.063 0.000 0.912 32 D HN 0.199 nan 8.370 nan 0.000 0.524 33 G N -0.339 108.543 108.800 0.137 0.000 2.663 33 G HA2 0.034 3.993 3.960 -0.001 0.000 0.686 33 G HA3 0.034 3.993 3.960 -0.001 0.000 0.686 33 G C -0.442 174.606 174.900 0.248 0.000 1.246 33 G CA -0.500 44.714 45.100 0.190 0.000 0.795 33 G HN 0.529 nan 8.290 nan 0.000 0.627 34 V N -2.612 117.464 119.914 0.270 0.000 3.001 34 V HA 0.958 5.078 4.120 -0.001 0.000 0.314 34 V C 0.483 176.654 176.094 0.128 0.000 1.099 34 V CA 0.197 62.618 62.300 0.201 0.000 0.989 34 V CB 1.979 33.948 31.823 0.243 0.000 1.040 34 V HN 1.445 nan 8.190 nan 0.000 0.434 35 S N 0.909 116.671 115.700 0.104 0.000 2.701 35 S HA 0.448 4.918 4.470 -0.001 0.000 0.242 35 S C 0.360 175.015 174.600 0.091 0.000 1.025 35 S CA -0.069 58.182 58.200 0.085 0.000 1.016 35 S CB 0.222 63.462 63.200 0.066 0.000 0.977 35 S HN 0.844 nan 8.310 nan 0.000 0.546 36 S N 1.267 117.026 115.700 0.099 0.000 2.661 36 S HA 0.423 4.892 4.470 -0.001 0.000 0.285 36 S C -1.458 173.208 174.600 0.110 0.000 1.138 36 S CA -0.815 57.441 58.200 0.093 0.000 0.855 36 S CB 1.711 64.938 63.200 0.045 0.000 1.136 36 S HN 0.273 nan 8.310 nan 0.000 0.484 37 D N 1.355 121.819 120.400 0.105 0.000 2.312 37 D HA 0.477 5.117 4.640 -0.001 0.000 0.252 37 D C -0.875 175.445 176.300 0.034 0.000 1.150 37 D CA -0.170 53.889 54.000 0.098 0.000 0.870 37 D CB 0.161 41.053 40.800 0.154 0.000 1.153 37 D HN 0.292 nan 8.370 nan 0.000 0.457 38 F N 1.873 121.794 119.950 -0.047 0.000 2.546 38 F HA 0.739 5.266 4.527 -0.000 0.000 0.320 38 F C -1.425 174.346 175.800 -0.050 0.000 1.076 38 F CA -1.240 56.675 58.000 -0.141 0.000 0.928 38 F CB 1.214 40.060 39.000 -0.257 0.000 1.189 38 F HN 0.016 nan 8.300 nan 0.000 0.465 39 V N 4.021 124.078 119.914 0.239 0.000 2.488 39 V HA 0.631 4.751 4.120 -0.001 0.000 0.293 39 V C -0.657 175.411 176.094 -0.042 0.000 1.027 39 V CA -0.591 61.743 62.300 0.057 0.000 0.862 39 V CB 1.301 33.064 31.823 -0.099 0.000 1.008 39 V HN 1.002 nan 8.190 nan 0.000 0.428 40 V N 1.839 121.662 119.914 -0.152 0.000 2.914 40 V HA 1.166 5.285 4.120 -0.001 0.000 0.314 40 V C 0.109 175.850 176.094 -0.588 0.000 1.084 40 V CA 0.109 62.053 62.300 -0.594 0.000 0.963 40 V CB 1.619 32.699 31.823 -1.239 0.000 1.025 40 V HN 1.327 nan 8.190 nan 0.000 0.432 41 G N 1.505 109.844 108.800 -0.768 0.000 2.323 41 G HA2 0.477 4.436 3.960 -0.001 0.000 0.291 41 G HA3 0.477 4.436 3.960 -0.001 0.000 0.291 41 G C -2.122 172.416 174.900 -0.602 0.000 1.278 41 G CA -0.624 43.855 45.100 -1.035 0.000 0.860 41 G HN 1.000 nan 8.290 nan 0.000 0.504 42 L N -0.121 120.877 121.223 -0.375 0.000 2.409 42 L HA 0.850 5.189 4.340 -0.001 0.000 0.262 42 L C 0.716 177.422 176.870 -0.272 0.000 0.992 42 L CA -0.037 54.668 54.840 -0.225 0.000 0.817 42 L CB 2.015 44.034 42.059 -0.066 0.000 1.350 42 L HN 1.457 nan 8.230 nan 0.000 0.411 43 G N 0.354 108.881 108.800 -0.455 0.000 2.623 43 G HA2 0.230 4.189 3.960 -0.001 0.000 0.085 43 G HA3 0.230 4.189 3.960 -0.001 0.000 0.085 43 G C -2.347 171.991 174.900 -0.936 0.000 1.116 43 G CA -0.422 44.023 45.100 -1.093 0.000 1.200 43 G HN 0.409 nan 8.290 nan 0.000 0.556 44 W N 0.487 121.889 121.300 0.171 0.000 2.915 44 W HA 0.481 5.141 4.660 -0.001 0.000 0.337 44 W C 0.668 177.192 176.519 0.009 0.000 1.102 44 W CA -0.274 57.141 57.345 0.116 0.000 1.224 44 W CB 1.531 31.037 29.460 0.077 0.000 1.416 44 W HN 0.488 nan 8.180 nan 0.000 0.503 45 T N 1.331 116.016 114.554 0.219 0.000 2.803 45 T HA -0.086 4.264 4.350 -0.001 0.000 0.269 45 T C 0.636 175.377 174.700 0.068 0.000 1.052 45 T CA 1.552 63.687 62.100 0.059 0.000 1.136 45 T CB 0.009 68.974 68.868 0.163 0.000 0.864 45 T HN 0.221 nan 8.240 nan 0.000 0.467 46 T N 1.286 115.934 114.554 0.157 0.000 2.890 46 T HA 0.567 4.917 4.350 -0.001 0.000 0.295 46 T C 0.359 175.146 174.700 0.145 0.000 0.993 46 T CA -0.799 61.386 62.100 0.143 0.000 0.979 46 T CB 1.743 70.685 68.868 0.123 0.000 0.967 46 T HN 0.240 nan 8.240 nan 0.000 0.441 47 G N 1.975 110.850 108.800 0.126 0.000 2.651 47 G HA2 0.606 4.566 3.960 -0.001 0.000 0.260 47 G HA3 0.606 4.566 3.960 -0.001 0.000 0.260 47 G C -0.111 174.579 174.900 -0.350 0.000 1.216 47 G CA -0.228 44.841 45.100 -0.050 0.000 0.913 47 G HN 0.978 nan 8.290 nan 0.000 0.535 48 S N -2.707 112.654 115.700 -0.565 0.000 2.727 48 S HA 0.466 4.935 4.470 -0.001 0.000 0.278 48 S C 0.559 174.902 174.600 -0.427 0.000 1.186 48 S CA 0.306 58.175 58.200 -0.553 0.000 0.836 48 S CB 1.054 64.096 63.200 -0.264 0.000 1.186 48 S HN 1.325 nan 8.310 nan 0.000 0.499 49 S N -0.396 115.191 115.700 -0.188 0.000 2.634 49 S HA 0.231 4.700 4.470 -0.001 0.000 0.221 49 S C 0.078 174.566 174.600 -0.188 0.000 0.952 49 S CA -0.499 57.638 58.200 -0.106 0.000 0.930 49 S CB -1.431 61.794 63.200 0.043 0.000 0.780 49 S HN 0.623 nan 8.310 nan 0.000 0.498 50 N N 2.219 120.786 118.700 -0.222 0.000 2.458 50 N HA 0.390 5.129 4.740 -0.001 0.000 0.258 50 N C 0.169 175.549 175.510 -0.218 0.000 1.219 50 N CA 0.065 52.982 53.050 -0.221 0.000 0.902 50 N CB 0.434 38.749 38.487 -0.287 0.000 1.076 50 N HN 0.495 nan 8.380 nan 0.000 0.455 51 A N 2.654 125.378 122.820 -0.159 0.000 2.498 51 A HA 0.225 4.544 4.320 -0.001 0.000 0.239 51 A C 0.053 177.599 177.584 -0.063 0.000 1.068 51 A CA 0.080 52.048 52.037 -0.115 0.000 0.766 51 A CB 0.006 18.960 19.000 -0.077 0.000 1.003 51 A HN 0.642 nan 8.150 nan 0.000 0.497 52 I N 1.757 122.336 120.570 0.015 0.000 2.362 52 I HA 0.276 4.446 4.170 -0.001 0.000 0.289 52 I C -0.125 176.121 176.117 0.214 0.000 0.994 52 I CA -0.085 61.301 61.300 0.143 0.000 1.158 52 I CB 2.054 40.189 38.000 0.224 0.000 1.315 52 I HN 0.551 nan 8.210 nan 0.000 0.451 53 T N 5.998 120.679 114.554 0.212 0.000 2.794 53 T HA 0.559 4.909 4.350 -0.001 0.000 0.280 53 T C -0.912 173.937 174.700 0.248 0.000 0.987 53 T CA -0.392 61.813 62.100 0.175 0.000 0.993 53 T CB 0.795 69.710 68.868 0.078 0.000 0.939 53 T HN 0.456 nan 8.240 nan 0.000 0.449 54 Y N 0.135 120.494 120.300 0.099 0.000 2.581 54 Y HA 0.817 5.366 4.550 -0.001 0.000 0.345 54 Y C -0.572 175.365 175.900 0.062 0.000 1.036 54 Y CA -1.472 56.684 58.100 0.093 0.000 1.042 54 Y CB 1.251 39.777 38.460 0.110 0.000 1.289 54 Y HN 0.593 nan 8.280 nan 0.000 0.471 55 S N 1.186 116.923 115.700 0.060 0.000 2.541 55 S HA 0.994 5.464 4.470 -0.001 0.000 0.280 55 S C -1.147 173.532 174.600 0.132 0.000 1.112 55 S CA -0.266 57.930 58.200 -0.007 0.000 0.925 55 S CB 1.639 64.823 63.200 -0.026 0.000 1.067 55 S HN 1.717 nan 8.310 nan 0.000 0.479 56 A N 1.568 124.473 122.820 0.140 0.000 2.549 56 A HA 0.775 5.094 4.320 -0.001 0.000 0.297 56 A C -1.288 176.370 177.584 0.124 0.000 1.061 56 A CA -0.773 51.347 52.037 0.140 0.000 0.690 56 A CB 1.393 20.517 19.000 0.207 0.000 1.287 56 A HN 0.700 nan 8.150 nan 0.000 0.402 57 E N 0.981 121.242 120.200 0.101 0.000 2.134 57 E HA 0.394 4.744 4.350 -0.001 0.000 0.278 57 E C -1.924 174.786 176.600 0.183 0.000 0.959 57 E CA -0.018 56.447 56.400 0.110 0.000 0.783 57 E CB 1.761 31.498 29.700 0.062 0.000 1.095 57 E HN 0.526 nan 8.360 nan 0.000 0.399 58 Y N 1.442 121.766 120.300 0.039 0.000 2.322 58 Y HA 0.236 4.785 4.550 -0.001 0.000 0.324 58 Y C -0.965 174.949 175.900 0.022 0.000 1.027 58 Y CA -0.668 57.469 58.100 0.062 0.000 1.179 58 Y CB 1.577 40.109 38.460 0.120 0.000 1.136 58 Y HN 0.295 nan 8.280 nan 0.000 0.449 59 S N 4.756 120.247 115.700 -0.348 0.000 2.601 59 S HA 0.766 5.235 4.470 -0.001 0.000 0.312 59 S C -0.112 174.151 174.600 -0.562 0.000 1.107 59 S CA 0.288 58.259 58.200 -0.382 0.000 1.129 59 S CB 0.146 63.194 63.200 -0.254 0.000 0.982 59 S HN 0.917 nan 8.310 nan 0.000 0.469 60 A N 3.262 125.747 122.820 -0.559 0.000 2.592 60 A HA 0.315 4.635 4.320 -0.001 0.000 0.290 60 A C 1.489 178.945 177.584 -0.213 0.000 0.998 60 A CA 0.330 52.116 52.037 -0.418 0.000 0.983 60 A CB -0.464 18.210 19.000 -0.543 0.000 1.240 60 A HN 0.968 nan 8.150 nan 0.000 0.535 61 S N -0.578 115.009 115.700 -0.189 0.000 2.400 61 S HA -0.045 4.425 4.470 -0.001 0.000 0.232 61 S C 1.556 176.103 174.600 -0.089 0.000 1.025 61 S CA 1.540 59.673 58.200 -0.111 0.000 0.993 61 S CB -0.500 62.642 63.200 -0.097 0.000 0.808 61 S HN 0.914 nan 8.310 nan 0.000 0.478 62 G N 0.159 108.889 108.800 -0.117 0.000 3.383 62 G HA2 0.448 4.407 3.960 -0.001 0.000 0.251 62 G HA3 0.448 4.407 3.960 -0.001 0.000 0.251 62 G C -0.085 174.766 174.900 -0.081 0.000 1.203 62 G CA 0.025 45.068 45.100 -0.095 0.000 0.852 62 G HN 0.528 nan 8.290 nan 0.000 0.531 63 S N -0.800 114.857 115.700 -0.072 0.000 2.546 63 S HA 0.557 5.026 4.470 -0.001 0.000 0.274 63 S C -0.521 173.974 174.600 -0.176 0.000 1.121 63 S CA -0.492 57.678 58.200 -0.051 0.000 0.887 63 S CB 1.560 64.865 63.200 0.175 0.000 1.094 63 S HN 0.015 nan 8.310 nan 0.000 0.474 64 S N 2.678 118.107 115.700 -0.453 0.000 2.400 64 S HA 0.618 5.088 4.470 -0.001 0.000 0.295 64 S C -0.431 173.368 174.600 -1.334 0.000 1.113 64 S CA -0.359 57.312 58.200 -0.883 0.000 1.064 64 S CB 0.550 62.982 63.200 -1.281 0.000 0.990 64 S HN 0.640 nan 8.310 nan 0.000 0.502 65 S N 2.513 117.796 115.700 -0.696 0.000 2.565 65 S HA 0.731 5.200 4.470 -0.001 0.000 0.269 65 S C -2.165 172.462 174.600 0.045 0.000 1.153 65 S CA -0.645 57.354 58.200 -0.336 0.000 0.835 65 S CB 0.685 63.948 63.200 0.106 0.000 1.122 65 S HN 0.461 nan 8.310 nan 0.000 0.462 66 Y N 1.189 121.710 120.300 0.367 0.000 2.512 66 Y HA 0.712 5.261 4.550 -0.001 0.000 0.348 66 Y C -0.600 175.404 175.900 0.174 0.000 0.990 66 Y CA -1.192 57.121 58.100 0.356 0.000 1.033 66 Y CB 1.470 40.135 38.460 0.341 0.000 1.259 66 Y HN 0.576 nan 8.280 nan 0.000 0.461 67 L N 2.657 123.918 121.223 0.062 0.000 2.298 67 L HA 0.953 5.293 4.340 -0.001 0.000 0.284 67 L C -0.803 176.071 176.870 0.006 0.000 1.013 67 L CA -0.379 54.328 54.840 -0.221 0.000 0.824 67 L CB 0.470 42.033 42.059 -0.827 0.000 1.221 67 L HN 0.744 nan 8.230 nan 0.000 0.418 68 A N 4.006 126.874 122.820 0.080 0.000 2.604 68 A HA 0.667 4.987 4.320 -0.001 0.000 0.295 68 A C -1.372 176.292 177.584 0.134 0.000 1.067 68 A CA -0.659 51.466 52.037 0.147 0.000 0.683 68 A CB 1.232 20.431 19.000 0.332 0.000 1.281 68 A HN 0.388 nan 8.150 nan 0.000 0.407 69 V N 1.728 121.721 119.914 0.133 0.000 2.572 69 V HA 0.323 4.442 4.120 -0.001 0.000 0.291 69 V C -0.351 175.863 176.094 0.201 0.000 1.039 69 V CA 0.505 62.922 62.300 0.195 0.000 1.055 69 V CB 0.397 32.352 31.823 0.219 0.000 0.969 69 V HN 0.843 nan 8.190 nan 0.000 0.482 70 Y N 3.318 123.589 120.300 -0.047 0.000 2.457 70 Y HA 0.783 5.333 4.550 -0.001 0.000 0.343 70 Y C 0.071 175.695 175.900 -0.460 0.000 0.994 70 Y CA 0.023 57.888 58.100 -0.392 0.000 1.031 70 Y CB 2.036 40.295 38.460 -0.334 0.000 1.246 70 Y HN 0.838 nan 8.280 nan 0.000 0.449 71 G N 2.484 110.180 108.800 -1.841 0.000 2.489 71 G HA2 0.402 4.361 3.960 -0.001 0.000 0.305 71 G HA3 0.402 4.361 3.960 -0.001 0.000 0.305 71 G C -2.513 171.388 174.900 -1.665 0.000 1.311 71 G CA -0.911 43.303 45.100 -1.476 0.000 0.813 71 G HN 0.542 nan 8.290 nan 0.000 0.480 72 W N -0.983 119.767 121.300 -0.917 0.000 2.962 72 W HA 0.671 5.330 4.660 -0.001 0.000 0.341 72 W C -0.487 175.957 176.519 -0.124 0.000 1.155 72 W CA -0.735 56.301 57.345 -0.515 0.000 1.165 72 W CB 2.371 31.431 29.460 -0.667 0.000 1.435 72 W HN 0.312 nan 8.180 nan 0.000 0.546 73 V N 2.853 122.836 119.914 0.115 0.000 2.513 73 V HA 0.178 4.298 4.120 -0.001 0.000 0.299 73 V C 0.566 176.614 176.094 -0.077 0.000 1.035 73 V CA -0.681 61.551 62.300 -0.112 0.000 0.889 73 V CB 1.576 33.122 31.823 -0.461 0.000 0.988 73 V HN 0.623 nan 8.190 nan 0.000 0.440 74 N N 2.302 120.940 118.700 -0.102 0.000 2.084 74 N HA -0.090 4.650 4.740 -0.001 0.000 0.190 74 N C -0.132 175.383 175.510 0.008 0.000 1.030 74 N CA 1.669 54.692 53.050 -0.045 0.000 0.849 74 N CB 0.076 38.542 38.487 -0.034 0.000 1.012 74 N HN 0.708 nan 8.380 nan 0.000 0.423 75 Y N 0.340 120.542 120.300 -0.163 0.000 2.442 75 Y HA 0.360 4.910 4.550 -0.001 0.000 0.330 75 Y C -2.686 173.090 175.900 -0.206 0.000 1.100 75 Y CA -2.295 55.721 58.100 -0.140 0.000 1.034 75 Y CB 1.649 40.041 38.460 -0.113 0.000 1.285 75 Y HN -0.096 nan 8.280 nan 0.000 0.440 76 P HA 0.016 nan 4.420 nan 0.000 0.266 76 P C -1.073 176.010 177.300 -0.362 0.000 1.195 76 P CA 0.042 62.544 63.100 -0.998 0.000 0.768 76 P CB 0.551 31.843 31.700 -0.680 0.000 0.838 77 Q N 1.579 121.302 119.800 -0.128 0.000 2.300 77 Q HA 0.410 4.749 4.340 -0.001 0.000 0.280 77 Q C -0.937 175.136 176.000 0.121 0.000 1.033 77 Q CA -0.020 55.801 55.803 0.031 0.000 0.903 77 Q CB 0.119 28.921 28.738 0.107 0.000 1.195 77 Q HN 0.554 nan 8.270 nan 0.000 0.386 78 A N 4.176 127.065 122.820 0.115 0.000 2.574 78 A HA 0.423 4.742 4.320 -0.001 0.000 0.297 78 A C -1.573 175.900 177.584 -0.185 0.000 1.062 78 A CA -0.734 51.391 52.037 0.146 0.000 0.686 78 A CB 1.812 20.986 19.000 0.290 0.000 1.285 78 A HN 0.810 nan 8.150 nan 0.000 0.403 79 E N 0.787 120.697 120.200 -0.484 0.000 2.179 79 E HA 0.656 5.006 4.350 -0.001 0.000 0.275 79 E C -1.574 174.688 176.600 -0.564 0.000 0.945 79 E CA -0.515 55.154 56.400 -1.217 0.000 0.792 79 E CB 1.189 30.046 29.700 -1.405 0.000 1.125 79 E HN 0.724 nan 8.360 nan 0.000 0.397 80 Y N 1.501 121.349 120.300 -0.754 0.000 2.588 80 Y HA 0.620 5.169 4.550 -0.001 0.000 0.343 80 Y C -1.995 173.590 175.900 -0.526 0.000 1.065 80 Y CA -1.178 56.612 58.100 -0.516 0.000 1.038 80 Y CB 1.035 39.320 38.460 -0.292 0.000 1.297 80 Y HN 0.343 nan 8.280 nan 0.000 0.467 81 Y N 2.172 122.311 120.300 -0.267 0.000 2.457 81 Y HA 0.625 5.174 4.550 -0.001 0.000 0.343 81 Y C -0.947 175.031 175.900 0.131 0.000 0.994 81 Y CA -1.332 56.696 58.100 -0.121 0.000 1.031 81 Y CB 2.291 40.475 38.460 -0.459 0.000 1.246 81 Y HN 0.616 nan 8.280 nan 0.000 0.449 82 I N 4.183 124.955 120.570 0.336 0.000 2.371 82 I HA 0.318 4.488 4.170 -0.001 0.000 0.282 82 I C -0.886 175.349 176.117 0.196 0.000 1.031 82 I CA -0.748 60.646 61.300 0.157 0.000 1.180 82 I CB 0.868 38.797 38.000 -0.117 0.000 1.336 82 I HN 0.258 nan 8.210 nan 0.000 0.467 83 V N 6.833 126.894 119.914 0.244 0.000 2.408 83 V HA 0.158 4.278 4.120 -0.001 0.000 0.267 83 V C 1.061 177.315 176.094 0.266 0.000 1.047 83 V CA -0.222 62.215 62.300 0.229 0.000 0.937 83 V CB 1.004 32.914 31.823 0.144 0.000 0.999 83 V HN 0.674 nan 8.190 nan 0.000 0.472 84 E N 2.186 122.506 120.200 0.200 0.000 2.216 84 E HA 0.111 4.460 4.350 -0.001 0.000 0.192 84 E C 0.188 176.883 176.600 0.159 0.000 0.973 84 E CA 0.567 57.079 56.400 0.187 0.000 0.851 84 E CB 0.510 30.296 29.700 0.142 0.000 0.804 84 E HN 0.780 nan 8.360 nan 0.000 0.477 85 D N -1.566 118.934 120.400 0.166 0.000 2.622 85 D HA 0.306 4.945 4.640 -0.001 0.000 0.255 85 D C -1.489 175.041 176.300 0.383 0.000 1.246 85 D CA -0.649 53.451 54.000 0.167 0.000 0.795 85 D CB 1.266 42.163 40.800 0.161 0.000 1.369 85 D HN -0.118 nan 8.370 nan 0.000 0.425 86 Y N -1.573 118.962 120.300 0.391 0.000 2.725 86 Y HA 0.706 5.255 4.550 -0.000 0.000 0.333 86 Y C 0.324 176.416 175.900 0.320 0.000 1.242 86 Y CA -0.818 57.552 58.100 0.451 0.000 1.059 86 Y CB 0.564 39.267 38.460 0.406 0.000 1.306 86 Y HN 0.350 nan 8.280 nan 0.000 0.454 87 G N 0.266 109.310 108.800 0.407 0.000 3.372 87 G HA2 0.184 4.143 3.960 -0.001 0.000 0.178 87 G HA3 0.184 4.143 3.960 -0.001 0.000 0.178 87 G C -0.161 174.877 174.900 0.230 0.000 1.817 87 G CA 0.308 45.507 45.100 0.165 0.000 0.996 87 G HN 0.827 nan 8.290 nan 0.000 0.559 88 D N -1.892 118.604 120.400 0.159 0.000 2.339 88 D HA 0.109 4.748 4.640 -0.001 0.000 0.217 88 D C -0.322 176.153 176.300 0.291 0.000 1.050 88 D CA -0.262 53.841 54.000 0.172 0.000 0.856 88 D CB 0.087 40.931 40.800 0.073 0.000 0.922 88 D HN 0.149 nan 8.370 nan 0.000 0.518 89 Y N 0.995 121.419 120.300 0.206 0.000 2.329 89 Y HA 0.399 4.949 4.550 -0.001 0.000 0.328 89 Y C -1.321 174.621 175.900 0.069 0.000 0.992 89 Y CA -1.832 56.370 58.100 0.170 0.000 1.151 89 Y CB 1.137 39.734 38.460 0.229 0.000 1.150 89 Y HN -0.204 nan 8.280 nan 0.000 0.450 90 N N 8.382 126.711 118.700 -0.618 0.000 2.420 90 N HA 0.283 5.023 4.740 -0.001 0.000 0.249 90 N C -2.155 172.623 175.510 -1.220 0.000 1.033 90 N CA -2.381 50.069 53.050 -1.000 0.000 0.944 90 N CB 1.686 39.828 38.487 -0.575 0.000 1.113 90 N HN 0.431 nan 8.380 nan 0.000 0.502 91 P HA 0.032 nan 4.420 nan 0.000 0.233 91 P C 0.722 177.500 177.300 -0.870 0.000 1.167 91 P CA 0.457 62.859 63.100 -1.163 0.000 0.770 91 P CB 0.205 31.104 31.700 -1.334 0.000 0.837 92 c N -0.118 118.105 118.600 -0.628 0.000 2.618 92 c HA 0.030 4.600 4.570 -0.001 0.000 0.264 92 c C 2.897 176.832 174.090 -0.257 0.000 1.334 92 c CA 1.000 57.101 56.329 -0.379 0.000 1.731 92 c CB -1.534 40.834 42.510 -0.236 0.000 1.852 92 c HN 0.364 nan 8.230 nan 0.000 0.566 93 S N 0.963 116.498 115.700 -0.275 0.000 2.370 93 S HA -0.147 4.322 4.470 -0.001 0.000 0.226 93 S C 1.688 176.237 174.600 -0.085 0.000 1.033 93 S CA 2.028 60.142 58.200 -0.143 0.000 1.011 93 S CB -0.497 62.638 63.200 -0.109 0.000 0.852 93 S HN 0.592 nan 8.310 nan 0.000 0.457 94 S N 1.848 117.499 115.700 -0.081 0.000 2.446 94 S HA 0.504 4.973 4.470 -0.001 0.000 0.225 94 S C 1.016 175.571 174.600 -0.075 0.000 1.016 94 S CA 0.413 58.590 58.200 -0.037 0.000 0.943 94 S CB -0.311 62.901 63.200 0.020 0.000 0.786 94 S HN 0.823 nan 8.310 nan 0.000 0.508 95 A N 1.375 124.122 122.820 -0.122 0.000 2.248 95 A HA 0.609 4.929 4.320 -0.001 0.000 0.316 95 A C 0.171 177.700 177.584 -0.092 0.000 1.101 95 A CA -0.507 51.459 52.037 -0.119 0.000 0.875 95 A CB 0.069 18.970 19.000 -0.165 0.000 1.207 95 A HN 0.164 nan 8.150 nan 0.000 0.504 96 T N 1.676 116.179 114.554 -0.086 0.000 2.817 96 T HA 0.241 4.591 4.350 -0.001 0.000 0.295 96 T C 0.613 175.277 174.700 -0.061 0.000 0.958 96 T CA 0.578 62.639 62.100 -0.066 0.000 1.157 96 T CB 0.182 69.008 68.868 -0.070 0.000 0.898 96 T HN 0.680 nan 8.240 nan 0.000 0.536 97 S N 2.361 118.040 115.700 -0.036 0.000 2.549 97 S HA 0.200 4.670 4.470 -0.001 0.000 0.279 97 S C 0.691 175.284 174.600 -0.013 0.000 1.321 97 S CA -0.770 57.420 58.200 -0.015 0.000 1.054 97 S CB 0.135 63.337 63.200 0.003 0.000 0.899 97 S HN 0.486 nan 8.310 nan 0.000 0.497 98 L N 4.898 126.119 121.223 -0.004 0.000 2.728 98 L HA 0.419 4.759 4.340 -0.001 0.000 0.238 98 L C 1.368 178.327 176.870 0.149 0.000 1.143 98 L CA 1.211 56.010 54.840 -0.068 0.000 0.937 98 L CB -0.654 41.268 42.059 -0.228 0.000 1.225 98 L HN 1.106 nan 8.230 nan 0.000 0.507 99 G N -0.490 108.396 108.800 0.144 0.000 2.503 99 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.235 99 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.235 99 G C -0.054 174.907 174.900 0.103 0.000 1.179 99 G CA -0.122 45.074 45.100 0.160 0.000 0.944 99 G HN 0.185 nan 8.290 nan 0.000 0.580 100 T N -1.261 113.280 114.554 -0.023 0.000 2.894 100 T HA 0.635 4.984 4.350 -0.001 0.000 0.309 100 T C -1.426 172.983 174.700 -0.485 0.000 1.208 100 T CA 0.474 62.499 62.100 -0.124 0.000 1.016 100 T CB 1.768 70.630 68.868 -0.010 0.000 1.192 100 T HN 1.804 nan 8.240 nan 0.000 0.491 101 V N 3.680 123.383 119.914 -0.351 0.000 2.789 101 V HA 0.691 4.811 4.120 -0.001 0.000 0.311 101 V C -1.803 174.254 176.094 -0.061 0.000 1.073 101 V CA -0.730 61.331 62.300 -0.398 0.000 0.921 101 V CB 1.964 33.447 31.823 -0.566 0.000 1.009 101 V HN 0.910 nan 8.190 nan 0.000 0.426 102 Y N 4.551 124.773 120.300 -0.131 0.000 2.330 102 Y HA 0.749 5.298 4.550 -0.001 0.000 0.336 102 Y C 0.123 175.971 175.900 -0.086 0.000 1.036 102 Y CA 0.474 58.557 58.100 -0.028 0.000 1.125 102 Y CB 1.679 40.119 38.460 -0.033 0.000 1.194 102 Y HN 0.727 nan 8.280 nan 0.000 0.469 103 S N 4.338 119.818 115.700 -0.367 0.000 2.542 103 S HA 0.253 4.723 4.470 -0.001 0.000 0.276 103 S C -1.554 172.949 174.600 -0.163 0.000 1.148 103 S CA -0.699 57.350 58.200 -0.252 0.000 0.886 103 S CB 0.654 63.544 63.200 -0.517 0.000 1.109 103 S HN 0.879 nan 8.310 nan 0.000 0.458 104 D N 2.645 123.003 120.400 -0.069 0.000 2.708 104 D HA -0.176 4.463 4.640 -0.001 0.000 0.236 104 D C 0.877 177.166 176.300 -0.017 0.000 1.146 104 D CA 1.714 55.714 54.000 -0.000 0.000 0.662 104 D CB -1.513 39.316 40.800 0.049 0.000 1.059 104 D HN 1.547 nan 8.370 nan 0.000 0.428 105 G N -1.068 107.696 108.800 -0.060 0.000 2.157 105 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.248 105 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.248 105 G C 0.158 174.960 174.900 -0.163 0.000 0.979 105 G CA 0.708 45.804 45.100 -0.008 0.000 0.650 105 G HN 0.972 nan 8.290 nan 0.000 0.529 106 S N -1.112 114.268 115.700 -0.533 0.000 2.556 106 S HA 0.695 5.165 4.470 -0.001 0.000 0.271 106 S C 0.092 174.292 174.600 -0.667 0.000 1.135 106 S CA 0.520 58.437 58.200 -0.470 0.000 0.858 106 S CB 1.463 64.464 63.200 -0.332 0.000 1.114 106 S HN 0.633 nan 8.310 nan 0.000 0.468 107 T N 3.637 118.048 114.554 -0.239 0.000 2.930 107 T HA 0.341 4.691 4.350 -0.001 0.000 0.306 107 T C -1.271 173.401 174.700 -0.047 0.000 1.045 107 T CA 0.665 62.761 62.100 -0.006 0.000 1.134 107 T CB -0.141 68.790 68.868 0.106 0.000 0.961 107 T HN 0.434 nan 8.240 nan 0.000 0.545 108 Y N 1.467 121.747 120.300 -0.034 0.000 2.393 108 Y HA 0.331 4.881 4.550 -0.001 0.000 0.341 108 Y C 0.541 176.458 175.900 0.028 0.000 0.988 108 Y CA -1.159 56.960 58.100 0.032 0.000 1.078 108 Y CB 1.270 39.801 38.460 0.118 0.000 1.203 108 Y HN 0.397 nan 8.280 nan 0.000 0.453 109 Q N 2.275 122.170 119.800 0.157 0.000 2.314 109 Q HA 0.361 4.700 4.340 -0.001 0.000 0.258 109 Q C -0.796 175.305 176.000 0.168 0.000 0.954 109 Q CA -0.265 55.603 55.803 0.108 0.000 0.890 109 Q CB 1.748 30.507 28.738 0.036 0.000 1.210 109 Q HN 0.461 nan 8.270 nan 0.000 0.410 110 V N 3.098 123.114 119.914 0.170 0.000 2.495 110 V HA 0.542 4.661 4.120 -0.001 0.000 0.298 110 V C 0.129 176.299 176.094 0.127 0.000 1.031 110 V CA -0.729 61.721 62.300 0.250 0.000 0.871 110 V CB 1.548 33.639 31.823 0.447 0.000 0.988 110 V HN 1.019 nan 8.190 nan 0.000 0.432 111 c N 1.667 120.311 118.600 0.073 0.000 3.171 111 c HA 0.959 5.529 4.570 -0.001 0.000 0.308 111 c C -0.257 173.784 174.090 -0.081 0.000 1.334 111 c CA -0.610 55.705 56.329 -0.023 0.000 1.473 111 c CB 1.374 43.839 42.510 -0.076 0.000 1.866 111 c HN 0.889 nan 8.230 nan 0.000 0.465 112 T N 0.075 114.537 114.554 -0.153 0.000 2.896 112 T HA 0.724 5.073 4.350 -0.001 0.000 0.297 112 T C -2.124 172.444 174.700 -0.220 0.000 1.108 112 T CA 0.122 62.043 62.100 -0.298 0.000 1.004 112 T CB 1.939 70.547 68.868 -0.433 0.000 1.159 112 T HN 1.050 nan 8.240 nan 0.000 0.499 113 D N 0.202 120.446 120.400 -0.259 0.000 2.655 113 D HA 0.468 5.108 4.640 -0.001 0.000 0.229 113 D C -1.012 175.143 176.300 -0.242 0.000 1.229 113 D CA -0.101 53.781 54.000 -0.197 0.000 0.807 113 D CB 2.397 43.114 40.800 -0.138 0.000 1.514 113 D HN 0.459 nan 8.370 nan 0.000 0.444 114 T N 2.501 116.931 114.554 -0.206 0.000 2.856 114 T HA 0.474 4.824 4.350 -0.001 0.000 0.292 114 T C -0.222 174.303 174.700 -0.291 0.000 0.980 114 T CA -0.544 61.418 62.100 -0.230 0.000 1.091 114 T CB 0.606 69.378 68.868 -0.160 0.000 0.936 114 T HN 0.068 nan 8.240 nan 0.000 0.503 115 R N 2.741 122.956 120.500 -0.475 0.000 2.337 115 R HA 0.405 4.745 4.340 -0.001 0.000 0.319 115 R C -0.609 175.401 176.300 -0.484 0.000 0.954 115 R CA -0.507 55.225 56.100 -0.612 0.000 0.840 115 R CB 1.267 30.788 30.300 -1.298 0.000 1.164 115 R HN 0.537 nan 8.270 nan 0.000 0.472 116 T N 3.315 117.722 114.554 -0.245 0.000 2.771 116 T HA 0.181 4.530 4.350 -0.001 0.000 0.281 116 T C 0.112 174.778 174.700 -0.056 0.000 0.982 116 T CA -0.620 61.405 62.100 -0.125 0.000 0.978 116 T CB 0.558 69.374 68.868 -0.087 0.000 0.930 116 T HN 0.471 nan 8.240 nan 0.000 0.447 117 N N 2.831 121.532 118.700 0.002 0.000 2.714 117 N HA -0.144 4.596 4.740 -0.001 0.000 0.253 117 N C -0.383 175.168 175.510 0.068 0.000 1.024 117 N CA 0.935 54.011 53.050 0.043 0.000 0.726 117 N CB -0.606 37.894 38.487 0.022 0.000 0.908 117 N HN 0.650 nan 8.380 nan 0.000 0.542 118 E N -0.715 119.568 120.200 0.137 0.000 2.336 118 E HA 0.493 4.843 4.350 -0.001 0.000 0.267 118 E C -2.414 174.368 176.600 0.302 0.000 0.906 118 E CA -1.919 54.598 56.400 0.195 0.000 0.781 118 E CB 1.297 31.103 29.700 0.178 0.000 1.261 118 E HN -0.081 nan 8.360 nan 0.000 0.436 119 P HA -0.025 nan 4.420 nan 0.000 0.265 119 P C -0.514 176.861 177.300 0.125 0.000 1.187 119 P CA 0.505 63.682 63.100 0.129 0.000 0.766 119 P CB 0.565 32.309 31.700 0.074 0.000 0.820 120 S N 1.592 117.210 115.700 -0.137 0.000 2.705 120 S HA 0.377 4.847 4.470 -0.001 0.000 0.280 120 S C 1.001 175.187 174.600 -0.690 0.000 1.174 120 S CA -0.805 57.045 58.200 -0.583 0.000 0.823 120 S CB 0.361 63.223 63.200 -0.564 0.000 1.162 120 S HN 0.384 nan 8.310 nan 0.000 0.487 121 I N -0.840 119.058 120.570 -1.121 0.000 3.010 121 I HA 0.075 4.244 4.170 -0.001 0.000 0.271 121 I C 1.323 177.212 176.117 -0.380 0.000 1.293 121 I CA 1.384 62.243 61.300 -0.736 0.000 1.452 121 I CB -1.026 36.457 38.000 -0.861 0.000 1.082 121 I HN 0.767 nan 8.210 nan 0.000 0.484 122 T N -1.735 112.636 114.554 -0.306 0.000 3.252 122 T HA 0.668 5.017 4.350 -0.001 0.000 0.286 122 T C 0.588 175.224 174.700 -0.106 0.000 1.013 122 T CA 0.006 62.010 62.100 -0.161 0.000 0.914 122 T CB 0.073 68.875 68.868 -0.110 0.000 1.131 122 T HN 0.853 nan 8.240 nan 0.000 0.529 123 G N 1.319 110.047 108.800 -0.120 0.000 2.582 123 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.222 123 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.222 123 G C -0.368 174.523 174.900 -0.015 0.000 1.311 123 G CA -0.650 44.416 45.100 -0.057 0.000 0.915 123 G HN 0.535 nan 8.290 nan 0.000 0.528 124 T N 0.695 115.262 114.554 0.022 0.000 2.866 124 T HA 0.470 4.820 4.350 -0.001 0.000 0.293 124 T C 0.513 175.268 174.700 0.092 0.000 1.005 124 T CA 1.505 63.645 62.100 0.066 0.000 1.162 124 T CB 0.730 69.629 68.868 0.051 0.000 0.968 124 T HN 1.417 nan 8.240 nan 0.000 0.530 125 S N 1.448 117.254 115.700 0.176 0.000 2.615 125 S HA 0.626 5.096 4.470 -0.001 0.000 0.269 125 S C -1.109 173.669 174.600 0.298 0.000 1.161 125 S CA -0.794 57.540 58.200 0.224 0.000 0.817 125 S CB 1.881 65.219 63.200 0.229 0.000 1.131 125 S HN 0.606 nan 8.310 nan 0.000 0.467 126 T N 2.937 117.637 114.554 0.244 0.000 2.786 126 T HA 0.733 5.083 4.350 -0.001 0.000 0.283 126 T C -1.044 173.787 174.700 0.219 0.000 0.992 126 T CA -0.287 61.886 62.100 0.123 0.000 0.954 126 T CB 0.173 69.063 68.868 0.037 0.000 0.934 126 T HN 0.497 nan 8.240 nan 0.000 0.440 127 F N -0.499 119.469 119.950 0.030 0.000 2.869 127 F HA 0.848 5.375 4.527 -0.001 0.000 0.325 127 F C -0.636 175.149 175.800 -0.026 0.000 1.184 127 F CA -1.232 56.784 58.000 0.027 0.000 0.951 127 F CB 0.786 39.848 39.000 0.104 0.000 1.421 127 F HN 0.255 nan 8.300 nan 0.000 0.501 128 T N 0.781 115.431 114.554 0.161 0.000 2.885 128 T HA 0.453 4.803 4.350 -0.001 0.000 0.285 128 T C -1.385 173.282 174.700 -0.055 0.000 1.019 128 T CA -0.593 61.463 62.100 -0.075 0.000 1.010 128 T CB 1.719 70.538 68.868 -0.081 0.000 1.022 128 T HN 0.710 nan 8.240 nan 0.000 0.466 129 Q N 1.442 121.061 119.800 -0.302 0.000 2.337 129 Q HA 0.525 4.865 4.340 -0.001 0.000 0.266 129 Q C -1.837 173.830 176.000 -0.555 0.000 1.023 129 Q CA -0.746 54.903 55.803 -0.257 0.000 0.829 129 Q CB 1.249 29.920 28.738 -0.112 0.000 1.306 129 Q HN 0.698 nan 8.270 nan 0.000 0.449 130 Y N 2.185 122.242 120.300 -0.406 0.000 2.391 130 Y HA 0.506 5.056 4.550 -0.001 0.000 0.341 130 Y C -1.064 174.404 175.900 -0.720 0.000 0.965 130 Y CA -0.625 57.047 58.100 -0.714 0.000 1.067 130 Y CB 1.461 39.053 38.460 -1.446 0.000 1.199 130 Y HN 0.515 nan 8.280 nan 0.000 0.450 131 F N 1.076 120.830 119.950 -0.326 0.000 2.507 131 F HA 0.539 5.065 4.527 -0.001 0.000 0.325 131 F C -0.015 175.809 175.800 0.039 0.000 1.116 131 F CA -0.641 57.280 58.000 -0.132 0.000 0.930 131 F CB 2.128 41.011 39.000 -0.195 0.000 1.146 131 F HN 0.279 nan 8.300 nan 0.000 0.447 132 S N 2.296 118.247 115.700 0.419 0.000 2.451 132 S HA 0.725 5.195 4.470 -0.001 0.000 0.301 132 S C -0.849 173.980 174.600 0.381 0.000 1.116 132 S CA -0.658 57.794 58.200 0.421 0.000 1.093 132 S CB 1.590 64.905 63.200 0.191 0.000 1.017 132 S HN 0.306 nan 8.310 nan 0.000 0.482 133 V N 4.114 124.241 119.914 0.354 0.000 2.443 133 V HA 0.420 4.540 4.120 -0.001 0.000 0.293 133 V C 0.224 176.374 176.094 0.093 0.000 1.021 133 V CA -0.867 61.556 62.300 0.205 0.000 0.848 133 V CB 1.493 33.301 31.823 -0.024 0.000 0.998 133 V HN 0.778 nan 8.190 nan 0.000 0.424 134 R N 2.921 123.355 120.500 -0.110 0.000 2.489 134 R HA 0.136 4.476 4.340 -0.001 0.000 0.287 134 R C 1.079 177.229 176.300 -0.250 0.000 1.053 134 R CA 0.053 55.736 56.100 -0.695 0.000 1.036 134 R CB 0.648 30.584 30.300 -0.606 0.000 0.966 134 R HN 0.795 nan 8.270 nan 0.000 0.432 135 E N 1.213 121.250 120.200 -0.272 0.000 2.072 135 E HA -0.054 4.296 4.350 -0.001 0.000 0.190 135 E C -0.136 176.417 176.600 -0.078 0.000 0.982 135 E CA 0.970 57.311 56.400 -0.097 0.000 0.803 135 E CB 0.236 29.895 29.700 -0.068 0.000 0.755 135 E HN 0.454 nan 8.360 nan 0.000 0.453 136 S N 2.276 117.899 115.700 -0.127 0.000 2.592 136 S HA 0.100 4.570 4.470 -0.001 0.000 0.305 136 S C 0.072 174.622 174.600 -0.083 0.000 1.118 136 S CA -0.464 57.687 58.200 -0.081 0.000 1.075 136 S CB 0.545 63.706 63.200 -0.065 0.000 1.107 136 S HN 0.226 nan 8.310 nan 0.000 0.503 137 T N 1.577 116.094 114.554 -0.062 0.000 2.903 137 T HA 0.442 4.792 4.350 -0.001 0.000 0.314 137 T C 0.066 174.768 174.700 0.003 0.000 1.078 137 T CA -0.682 61.395 62.100 -0.037 0.000 1.114 137 T CB 0.436 69.249 68.868 -0.091 0.000 0.987 137 T HN 0.781 nan 8.240 nan 0.000 0.548 138 R N -0.388 120.149 120.500 0.060 0.000 2.733 138 R HA 0.598 4.937 4.340 -0.001 0.000 0.272 138 R C -0.362 176.043 176.300 0.175 0.000 1.029 138 R CA -0.708 55.447 56.100 0.092 0.000 0.888 138 R CB 0.785 31.129 30.300 0.072 0.000 1.251 138 R HN 0.677 nan 8.270 nan 0.000 0.464 139 T N -2.477 112.178 114.554 0.168 0.000 3.231 139 T HA 0.279 4.629 4.350 -0.001 0.000 0.292 139 T C -0.289 174.520 174.700 0.181 0.000 1.001 139 T CA 0.185 62.440 62.100 0.258 0.000 0.920 139 T CB -0.256 68.741 68.868 0.215 0.000 1.140 139 T HN 0.758 nan 8.240 nan 0.000 0.525 140 S N -1.129 114.522 115.700 -0.080 0.000 2.543 140 S HA 0.854 5.324 4.470 -0.001 0.000 0.274 140 S C -0.273 174.017 174.600 -0.516 0.000 1.149 140 S CA -0.251 57.635 58.200 -0.524 0.000 0.866 140 S CB 1.552 64.606 63.200 -0.242 0.000 1.111 140 S HN 1.371 nan 8.310 nan 0.000 0.457 141 G N 0.573 108.942 108.800 -0.719 0.000 2.352 141 G HA2 0.424 4.384 3.960 -0.001 0.000 0.283 141 G HA3 0.424 4.384 3.960 -0.001 0.000 0.283 141 G C -1.376 173.400 174.900 -0.206 0.000 1.308 141 G CA -0.272 44.642 45.100 -0.310 0.000 0.892 141 G HN 1.043 nan 8.290 nan 0.000 0.504 142 T N 0.344 114.885 114.554 -0.021 0.000 2.779 142 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 142 T C -0.260 174.506 174.700 0.110 0.000 0.987 142 T CA -0.310 61.823 62.100 0.055 0.000 0.966 142 T CB 1.683 70.559 68.868 0.015 0.000 0.933 142 T HN 0.731 nan 8.240 nan 0.000 0.442 143 V N 4.139 124.144 119.914 0.152 0.000 2.333 143 V HA 0.236 4.356 4.120 -0.001 0.000 0.274 143 V C 0.683 176.759 176.094 -0.030 0.000 1.028 143 V CA -0.614 61.748 62.300 0.105 0.000 0.851 143 V CB 1.045 32.952 31.823 0.140 0.000 1.000 143 V HN 0.970 nan 8.190 nan 0.000 0.456 144 T N 4.820 119.310 114.554 -0.106 0.000 3.455 144 T HA 0.058 4.408 4.350 -0.001 0.000 0.286 144 T C 1.488 175.980 174.700 -0.347 0.000 1.157 144 T CA 0.061 62.041 62.100 -0.200 0.000 1.090 144 T CB 0.416 69.171 68.868 -0.189 0.000 1.112 144 T HN 0.708 nan 8.240 nan 0.000 0.779 145 V N 1.331 121.008 119.914 -0.396 0.000 2.469 145 V HA -0.175 3.945 4.120 -0.001 0.000 0.251 145 V C 2.601 178.087 176.094 -1.012 0.000 1.064 145 V CA 1.792 63.637 62.300 -0.758 0.000 1.066 145 V CB -1.313 29.942 31.823 -0.948 0.000 0.667 145 V HN 0.709 nan 8.190 nan 0.000 0.461 146 A N 1.225 123.686 122.820 -0.600 0.000 1.978 146 A HA -0.272 4.048 4.320 -0.001 0.000 0.220 146 A C 2.042 179.414 177.584 -0.353 0.000 1.170 146 A CA 2.421 54.237 52.037 -0.369 0.000 0.636 146 A CB -1.148 17.737 19.000 -0.192 0.000 0.810 146 A HN 0.765 nan 8.150 nan 0.000 0.448 147 N N -1.383 117.050 118.700 -0.446 0.000 2.188 147 N HA -0.146 4.594 4.740 -0.001 0.000 0.184 147 N C 1.692 176.863 175.510 -0.565 0.000 1.018 147 N CA 1.082 53.867 53.050 -0.442 0.000 0.858 147 N CB -0.277 37.920 38.487 -0.483 0.000 0.989 147 N HN 0.576 nan 8.380 nan 0.000 0.426 148 H N 0.275 118.949 119.070 -0.660 0.000 2.326 148 H HA -0.062 4.494 4.556 -0.001 0.000 0.301 148 H C 1.769 176.390 175.328 -1.178 0.000 1.081 148 H CA 1.003 56.440 56.048 -1.018 0.000 1.334 148 H CB -0.392 28.594 29.762 -1.294 0.000 1.385 148 H HN 0.219 nan 8.280 nan 0.000 0.504 149 F N 1.335 120.747 119.950 -0.897 0.000 2.134 149 F HA -0.116 4.411 4.527 -0.001 0.000 0.299 149 F C 2.250 177.920 175.800 -0.217 0.000 1.097 149 F CA 0.536 58.172 58.000 -0.606 0.000 1.264 149 F CB -1.209 37.715 39.000 -0.127 0.000 1.001 149 F HN 0.194 nan 8.300 nan 0.000 0.479 150 N N -0.733 117.979 118.700 0.019 0.000 2.166 150 N HA -0.214 4.525 4.740 -0.001 0.000 0.186 150 N C 1.852 177.411 175.510 0.082 0.000 1.019 150 N CA 0.932 54.014 53.050 0.055 0.000 0.856 150 N CB -0.347 38.150 38.487 0.018 0.000 0.993 150 N HN 0.109 nan 8.380 nan 0.000 0.426 151 F N 0.745 120.646 119.950 -0.082 0.000 2.146 151 F HA -0.112 4.415 4.527 -0.001 0.000 0.298 151 F C 1.457 177.411 175.800 0.256 0.000 1.096 151 F CA 1.098 59.129 58.000 0.051 0.000 1.275 151 F CB -0.183 38.822 39.000 0.008 0.000 1.008 151 F HN 0.109 nan 8.300 nan 0.000 0.480 152 W N 0.573 121.887 121.300 0.025 0.000 2.392 152 W HA 0.007 4.667 4.660 -0.001 0.000 0.279 152 W C 2.522 179.004 176.519 -0.063 0.000 1.225 152 W CA 0.952 58.219 57.345 -0.131 0.000 1.233 152 W CB -1.895 27.188 29.460 -0.628 0.000 1.122 152 W HN 0.170 nan 8.180 nan 0.000 0.561 153 A N 0.226 123.166 122.820 0.200 0.000 2.121 153 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 153 A C 1.902 179.488 177.584 0.003 0.000 1.154 153 A CA 1.161 53.275 52.037 0.128 0.000 0.679 153 A CB -0.644 18.421 19.000 0.109 0.000 0.795 153 A HN 0.424 nan 8.150 nan 0.000 0.458 154 Q N -0.980 118.767 119.800 -0.088 0.000 2.488 154 Q HA -0.048 4.292 4.340 -0.001 0.000 0.211 154 Q C 0.112 175.780 176.000 -0.553 0.000 0.967 154 Q CA 0.763 56.373 55.803 -0.321 0.000 0.926 154 Q CB 0.045 28.511 28.738 -0.454 0.000 0.992 154 Q HN 0.806 nan 8.270 nan 0.000 0.506 155 H N -1.798 117.260 119.070 -0.020 0.000 2.637 155 H HA 0.247 4.802 4.556 -0.001 0.000 0.245 155 H C 0.625 176.069 175.328 0.192 0.000 1.190 155 H CA 0.473 56.561 56.048 0.066 0.000 0.934 155 H CB 1.304 31.112 29.762 0.077 0.000 1.950 155 H HN 0.350 nan 8.280 nan 0.000 0.614 156 G N 1.169 110.078 108.800 0.181 0.000 2.176 156 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.232 156 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.232 156 G C -0.066 174.920 174.900 0.144 0.000 0.986 156 G CA -0.249 44.945 45.100 0.156 0.000 0.643 156 G HN 0.330 nan 8.290 nan 0.000 0.522 157 F N 2.682 122.559 119.950 -0.120 0.000 2.467 157 F HA 0.543 5.070 4.527 -0.001 0.000 0.362 157 F C 1.502 177.140 175.800 -0.271 0.000 1.090 157 F CA 0.611 58.389 58.000 -0.370 0.000 1.202 157 F CB 1.182 39.830 39.000 -0.586 0.000 1.113 157 F HN 0.031 nan 8.300 nan 0.000 0.541 158 G N 3.582 111.887 108.800 -0.826 0.000 2.432 158 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.219 158 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.219 158 G C 0.860 175.375 174.900 -0.640 0.000 1.135 158 G CA 0.784 45.486 45.100 -0.663 0.000 0.767 158 G HN 0.850 nan 8.290 nan 0.000 0.550 159 N N -0.872 117.242 118.700 -0.976 0.000 2.725 159 N HA -0.211 4.529 4.740 -0.001 0.000 0.249 159 N C -0.060 175.166 175.510 -0.473 0.000 1.103 159 N CA 1.294 54.079 53.050 -0.442 0.000 0.707 159 N CB -1.335 37.154 38.487 0.003 0.000 1.043 159 N HN 0.945 nan 8.380 nan 0.000 0.553 160 S N -2.853 112.230 115.700 -1.029 0.000 2.645 160 S HA 0.389 4.859 4.470 -0.001 0.000 0.268 160 S C -0.728 173.320 174.600 -0.921 0.000 1.110 160 S CA -0.219 57.528 58.200 -0.755 0.000 0.823 160 S CB 1.105 64.121 63.200 -0.306 0.000 1.091 160 S HN 0.195 nan 8.310 nan 0.000 0.466 161 D N -0.065 120.051 120.400 -0.472 0.000 2.697 161 D HA -0.142 4.498 4.640 -0.001 0.000 0.238 161 D C -0.833 175.266 176.300 -0.334 0.000 1.152 161 D CA 0.713 54.545 54.000 -0.281 0.000 0.666 161 D CB -1.647 39.040 40.800 -0.189 0.000 1.037 161 D HN 0.476 nan 8.370 nan 0.000 0.423 162 F N 0.714 120.607 119.950 -0.095 0.000 2.459 162 F HA 0.278 4.805 4.527 -0.000 0.000 0.346 162 F C 1.803 177.575 175.800 -0.047 0.000 1.128 162 F CA -0.189 57.766 58.000 -0.075 0.000 1.268 162 F CB 0.466 39.449 39.000 -0.028 0.000 1.161 162 F HN -0.002 nan 8.300 nan 0.000 0.583 163 N N 0.613 119.387 118.700 0.122 0.000 2.694 163 N HA 0.131 4.871 4.740 -0.001 0.000 0.303 163 N C -0.726 174.790 175.510 0.010 0.000 1.364 163 N CA -0.439 52.621 53.050 0.016 0.000 0.862 163 N CB 0.184 38.605 38.487 -0.109 0.000 1.107 163 N HN 0.453 nan 8.380 nan 0.000 0.512 164 Y N 0.462 120.700 120.300 -0.104 0.000 2.426 164 Y HA 0.314 4.864 4.550 -0.000 0.000 0.344 164 Y C -0.013 175.844 175.900 -0.071 0.000 1.256 164 Y CA -0.523 57.421 58.100 -0.260 0.000 1.451 164 Y CB 0.180 38.140 38.460 -0.833 0.000 1.342 164 Y HN 0.348 nan 8.280 nan 0.000 0.600 165 Q N 2.513 122.458 119.800 0.242 0.000 2.281 165 Q HA 0.632 4.971 4.340 -0.001 0.000 0.263 165 Q C -2.116 174.125 176.000 0.401 0.000 0.989 165 Q CA -0.883 55.104 55.803 0.306 0.000 0.852 165 Q CB 2.263 31.219 28.738 0.364 0.000 1.337 165 Q HN 0.979 nan 8.270 nan 0.000 0.418 166 V N 0.518 120.634 119.914 0.336 0.000 3.114 166 V HA 0.707 4.826 4.120 -0.001 0.000 0.308 166 V C -0.966 175.278 176.094 0.250 0.000 1.168 166 V CA -1.186 61.257 62.300 0.238 0.000 1.015 166 V CB 2.041 33.988 31.823 0.206 0.000 1.050 166 V HN 0.904 nan 8.190 nan 0.000 0.433 167 M N 3.161 122.883 119.600 0.204 0.000 2.120 167 M HA 0.821 5.301 4.480 -0.001 0.000 0.354 167 M C -0.131 176.324 176.300 0.258 0.000 1.287 167 M CA 0.160 55.596 55.300 0.227 0.000 1.103 167 M CB 0.281 33.032 32.600 0.251 0.000 1.623 167 M HN 1.351 nan 8.290 nan 0.000 0.471 168 A N 4.247 127.205 122.820 0.229 0.000 2.469 168 A HA 0.889 5.209 4.320 -0.001 0.000 0.299 168 A C -1.556 176.180 177.584 0.254 0.000 1.098 168 A CA -0.764 51.381 52.037 0.180 0.000 0.737 168 A CB 1.633 20.677 19.000 0.072 0.000 1.312 168 A HN 0.586 nan 8.150 nan 0.000 0.414 169 V N 1.139 121.213 119.914 0.267 0.000 2.448 169 V HA 0.547 4.667 4.120 -0.001 0.000 0.295 169 V C -0.200 175.972 176.094 0.129 0.000 1.025 169 V CA -0.389 62.078 62.300 0.278 0.000 0.859 169 V CB 1.444 33.541 31.823 0.457 0.000 0.988 169 V HN 0.982 nan 8.190 nan 0.000 0.431 170 E N 3.216 123.417 120.200 0.002 0.000 2.238 170 E HA 0.832 5.182 4.350 -0.001 0.000 0.267 170 E C -0.873 175.328 176.600 -0.665 0.000 0.887 170 E CA -0.530 55.677 56.400 -0.321 0.000 0.769 170 E CB 2.093 31.823 29.700 0.051 0.000 1.187 170 E HN 0.912 nan 8.360 nan 0.000 0.416 171 A N 3.623 125.589 122.820 -1.423 0.000 2.572 171 A HA 0.536 4.856 4.320 -0.001 0.000 0.295 171 A C -1.368 175.825 177.584 -0.651 0.000 1.072 171 A CA -0.686 50.735 52.037 -1.027 0.000 0.691 171 A CB 0.463 18.795 19.000 -1.114 0.000 1.291 171 A HN 0.916 nan 8.150 nan 0.000 0.404 172 W N 0.725 121.779 121.300 -0.410 0.000 2.079 172 W HA 0.536 5.195 4.660 -0.000 0.000 0.285 172 W C 0.060 176.524 176.519 -0.092 0.000 0.891 172 W CA 0.276 57.485 57.345 -0.228 0.000 1.308 172 W CB -0.142 29.209 29.460 -0.182 0.000 1.047 172 W HN 1.201 nan 8.180 nan 0.000 0.522 173 S N -0.020 115.443 115.700 -0.395 0.000 2.587 173 S HA 0.772 5.242 4.470 -0.001 0.000 0.269 173 S C 0.201 174.746 174.600 -0.091 0.000 1.154 173 S CA -0.201 57.898 58.200 -0.168 0.000 0.824 173 S CB 1.077 64.176 63.200 -0.168 0.000 1.118 173 S HN 1.461 nan 8.310 nan 0.000 0.462 174 G N 0.487 109.293 108.800 0.010 0.000 2.645 174 G HA2 0.407 4.367 3.960 -0.001 0.000 0.239 174 G HA3 0.407 4.367 3.960 -0.001 0.000 0.239 174 G C -0.101 174.898 174.900 0.165 0.000 1.331 174 G CA -0.130 44.994 45.100 0.041 0.000 0.890 174 G HN 2.226 nan 8.290 nan 0.000 0.572 175 A N -1.110 121.723 122.820 0.021 0.000 2.475 175 A HA 1.195 5.514 4.320 -0.001 0.000 0.301 175 A C 0.478 177.695 177.584 -0.612 0.000 1.059 175 A CA 0.682 52.599 52.037 -0.200 0.000 0.710 175 A CB 1.641 20.561 19.000 -0.134 0.000 1.288 175 A HN 2.800 nan 8.150 nan 0.000 0.408 176 G N -0.548 107.410 108.800 -1.404 0.000 2.427 176 G HA2 0.746 4.705 3.960 -0.001 0.000 0.306 176 G HA3 0.746 4.705 3.960 -0.001 0.000 0.306 176 G C -0.753 173.133 174.900 -1.689 0.000 1.280 176 G CA 0.388 44.607 45.100 -1.470 0.000 0.837 176 G HN 2.137 nan 8.290 nan 0.000 0.482 177 S N -1.743 113.237 115.700 -1.200 0.000 2.570 177 S HA 0.969 5.439 4.470 -0.001 0.000 0.270 177 S C -0.732 173.715 174.600 -0.255 0.000 1.149 177 S CA 0.190 58.000 58.200 -0.649 0.000 0.837 177 S CB 1.643 64.636 63.200 -0.346 0.000 1.124 177 S HN 2.566 nan 8.310 nan 0.000 0.465 178 A N 0.872 123.621 122.820 -0.119 0.000 2.566 178 A HA 0.850 5.170 4.320 -0.001 0.000 0.297 178 A C -0.851 176.675 177.584 -0.098 0.000 1.059 178 A CA -0.680 51.414 52.037 0.095 0.000 0.691 178 A CB 1.642 20.930 19.000 0.480 0.000 1.282 178 A HN 1.056 nan 8.150 nan 0.000 0.401 179 S N 0.140 115.804 115.700 -0.060 0.000 2.557 179 S HA 0.712 5.181 4.470 -0.001 0.000 0.291 179 S C -0.935 173.572 174.600 -0.156 0.000 1.116 179 S CA -0.480 57.657 58.200 -0.105 0.000 0.992 179 S CB 1.676 64.868 63.200 -0.013 0.000 1.028 179 S HN 0.944 nan 8.310 nan 0.000 0.484 180 V N 2.494 122.183 119.914 -0.375 0.000 2.709 180 V HA 0.648 4.767 4.120 -0.001 0.000 0.308 180 V C -0.373 175.591 176.094 -0.218 0.000 1.062 180 V CA -0.597 61.486 62.300 -0.362 0.000 0.901 180 V CB 2.365 33.730 31.823 -0.763 0.000 1.003 180 V HN 0.863 nan 8.190 nan 0.000 0.425 181 T N 5.157 119.697 114.554 -0.023 0.000 2.824 181 T HA 0.672 5.021 4.350 -0.001 0.000 0.282 181 T C -0.486 174.297 174.700 0.138 0.000 0.993 181 T CA -0.187 61.944 62.100 0.053 0.000 0.967 181 T CB 1.261 70.163 68.868 0.055 0.000 0.960 181 T HN 0.410 nan 8.240 nan 0.000 0.441 182 I N 3.473 124.145 120.570 0.171 0.000 2.328 182 I HA 0.316 4.485 4.170 -0.001 0.000 0.287 182 I C 0.884 177.123 176.117 0.203 0.000 1.012 182 I CA -0.414 61.027 61.300 0.235 0.000 1.195 182 I CB 1.214 39.368 38.000 0.257 0.000 1.350 182 I HN 0.666 nan 8.210 nan 0.000 0.464 183 S N 0.000 115.810 115.700 0.184 0.000 2.498 183 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 183 S CA 0.000 58.286 58.200 0.143 0.000 1.107 183 S CB 0.000 63.257 63.200 0.094 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517