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 1bk1_1_A 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 0.000 177.884 177.584 0.500 0.000 1.274 2 A CA 0.000 52.255 52.037 0.364 0.000 0.836 2 A CB 0.000 19.314 19.000 0.523 0.000 0.831 3 G N 0.577 109.581 108.800 0.340 0.000 2.198 3 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.257 3 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.257 3 G C 0.038 175.153 174.900 0.358 0.000 1.042 3 G CA 0.142 45.447 45.100 0.341 0.000 0.791 3 G HN 0.791 nan 8.290 nan 0.000 0.502 4 I N 1.167 121.826 120.570 0.148 0.000 2.741 4 I HA 0.012 4.182 4.170 -0.001 0.000 0.288 4 I C 1.074 177.133 176.117 -0.097 0.000 1.192 4 I CA 1.239 62.412 61.300 -0.212 0.000 1.426 4 I CB 0.315 38.223 38.000 -0.154 0.000 1.367 4 I HN 0.551 nan 8.210 nan 0.000 0.563 5 N N 5.829 124.447 118.700 -0.136 0.000 2.167 5 N HA 0.025 4.765 4.740 -0.001 0.000 0.234 5 N C -0.807 174.736 175.510 0.054 0.000 1.312 5 N CA -0.406 52.652 53.050 0.013 0.000 0.861 5 N CB 0.175 38.726 38.487 0.107 0.000 1.217 5 N HN 0.484 nan 8.380 nan 0.000 0.504 6 Y N 0.200 120.381 120.300 -0.198 0.000 2.479 6 Y HA 0.614 5.163 4.550 -0.001 0.000 0.338 6 Y C -1.800 173.945 175.900 -0.259 0.000 1.055 6 Y CA -1.039 56.949 58.100 -0.186 0.000 1.023 6 Y CB 1.913 40.289 38.460 -0.141 0.000 1.287 6 Y HN -0.128 nan 8.280 nan 0.000 0.447 7 V N 5.954 125.262 119.914 -1.010 0.000 2.384 7 V HA 0.340 4.460 4.120 -0.001 0.000 0.287 7 V C -0.638 174.766 176.094 -1.150 0.000 1.020 7 V CA -0.718 61.048 62.300 -0.890 0.000 0.850 7 V CB 1.322 32.676 31.823 -0.782 0.000 0.987 7 V HN 0.711 nan 8.190 nan 0.000 0.436 8 Q N 4.424 123.774 119.800 -0.750 0.000 2.296 8 Q HA 0.392 4.732 4.340 -0.001 0.000 0.257 8 Q C -0.625 175.118 176.000 -0.428 0.000 0.942 8 Q CA 0.285 55.773 55.803 -0.526 0.000 0.939 8 Q CB 0.875 29.483 28.738 -0.217 0.000 1.198 8 Q HN 0.720 nan 8.270 nan 0.000 0.429 9 N N 4.381 122.901 118.700 -0.299 0.000 2.581 9 N HA 0.133 4.872 4.740 -0.001 0.000 0.279 9 N C -2.319 173.158 175.510 -0.055 0.000 1.124 9 N CA -0.344 52.573 53.050 -0.222 0.000 0.833 9 N CB 0.609 39.034 38.487 -0.102 0.000 1.338 9 N HN 0.641 nan 8.380 nan 0.000 0.533 10 Y N 4.439 124.648 120.300 -0.152 0.000 2.447 10 Y HA 0.341 4.890 4.550 -0.001 0.000 0.325 10 Y C -0.069 175.823 175.900 -0.014 0.000 0.976 10 Y CA -0.502 57.562 58.100 -0.059 0.000 1.280 10 Y CB 0.213 38.657 38.460 -0.027 0.000 1.104 10 Y HN 0.487 nan 8.280 nan 0.000 0.486 11 N N 2.589 121.071 118.700 -0.363 0.000 2.754 11 N HA -0.189 4.551 4.740 -0.001 0.000 0.248 11 N C 1.177 176.598 175.510 -0.149 0.000 1.093 11 N CA 1.089 53.975 53.050 -0.272 0.000 0.699 11 N CB -1.197 37.085 38.487 -0.341 0.000 1.016 11 N HN 0.946 nan 8.380 nan 0.000 0.552 12 G N 1.044 109.753 108.800 -0.152 0.000 2.470 12 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.220 12 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.220 12 G C 1.416 176.239 174.900 -0.127 0.000 1.121 12 G CA 1.032 46.008 45.100 -0.206 0.000 0.766 12 G HN 0.648 nan 8.290 nan 0.000 0.553 13 N N 1.116 119.774 118.700 -0.069 0.000 2.519 13 N HA -0.068 4.672 4.740 -0.001 0.000 0.186 13 N C 1.793 177.268 175.510 -0.058 0.000 1.062 13 N CA 0.592 53.620 53.050 -0.036 0.000 0.910 13 N CB -0.586 37.886 38.487 -0.025 0.000 0.958 13 N HN 0.394 nan 8.380 nan 0.000 0.445 14 L N -1.372 119.786 121.223 -0.108 0.000 2.465 14 L HA 0.200 4.540 4.340 -0.001 0.000 0.224 14 L C 1.346 178.160 176.870 -0.094 0.000 1.145 14 L CA 0.549 55.343 54.840 -0.078 0.000 0.834 14 L CB -0.494 41.544 42.059 -0.035 0.000 0.944 14 L HN 0.367 nan 8.230 nan 0.000 0.451 15 G N -1.645 107.053 108.800 -0.169 0.000 2.870 15 G HA2 0.231 4.191 3.960 -0.001 0.000 0.299 15 G HA3 0.231 4.191 3.960 -0.001 0.000 0.299 15 G C -1.852 173.056 174.900 0.014 0.000 1.324 15 G CA -0.349 44.709 45.100 -0.070 0.000 0.808 15 G HN -0.147 nan 8.290 nan 0.000 0.535 16 D N -0.146 120.336 120.400 0.136 0.000 2.428 16 D HA 0.432 5.071 4.640 -0.001 0.000 0.221 16 D C -1.319 175.171 176.300 0.317 0.000 1.123 16 D CA -0.503 53.614 54.000 0.195 0.000 0.869 16 D CB 0.500 41.418 40.800 0.196 0.000 1.032 16 D HN 0.059 nan 8.370 nan 0.000 0.506 17 F N 3.460 123.462 119.950 0.086 0.000 2.361 17 F HA 0.433 4.959 4.527 -0.001 0.000 0.364 17 F C -0.555 175.353 175.800 0.180 0.000 1.120 17 F CA -0.580 57.504 58.000 0.140 0.000 1.102 17 F CB 0.992 40.033 39.000 0.068 0.000 1.183 17 F HN 0.036 nan 8.300 nan 0.000 0.476 18 T N 6.787 121.274 114.554 -0.112 0.000 2.885 18 T HA 0.657 5.006 4.350 -0.001 0.000 0.285 18 T C -1.495 173.036 174.700 -0.281 0.000 1.019 18 T CA -0.411 61.533 62.100 -0.261 0.000 1.010 18 T CB 1.654 70.494 68.868 -0.046 0.000 1.022 18 T HN 0.488 nan 8.240 nan 0.000 0.466 19 Y N -0.811 119.278 120.300 -0.352 0.000 2.641 19 Y HA 0.712 5.262 4.550 -0.001 0.000 0.333 19 Y C -1.898 173.940 175.900 -0.104 0.000 1.174 19 Y CA -1.396 56.583 58.100 -0.202 0.000 1.057 19 Y CB 1.407 39.652 38.460 -0.358 0.000 1.322 19 Y HN 0.476 nan 8.280 nan 0.000 0.457 20 D N 1.734 122.230 120.400 0.160 0.000 2.358 20 D HA 0.243 4.882 4.640 -0.001 0.000 0.253 20 D C 0.160 176.550 176.300 0.151 0.000 1.288 20 D CA -0.308 53.747 54.000 0.093 0.000 0.950 20 D CB 1.274 42.098 40.800 0.040 0.000 1.197 20 D HN 0.826 nan 8.370 nan 0.000 0.550 21 E N 0.827 121.132 120.200 0.174 0.000 2.086 21 E HA -0.239 4.111 4.350 -0.001 0.000 0.200 21 E C 1.662 178.309 176.600 0.078 0.000 1.012 21 E CA 1.935 58.398 56.400 0.105 0.000 0.812 21 E CB 0.186 29.932 29.700 0.077 0.000 0.743 21 E HN 0.567 nan 8.360 nan 0.000 0.453 22 S N 0.241 115.984 115.700 0.072 0.000 2.423 22 S HA -0.005 4.464 4.470 -0.001 0.000 0.231 22 S C 1.983 176.627 174.600 0.073 0.000 1.014 22 S CA 0.806 59.046 58.200 0.066 0.000 0.965 22 S CB 0.162 63.393 63.200 0.052 0.000 0.785 22 S HN 0.282 nan 8.310 nan 0.000 0.495 23 A N 0.756 123.622 122.820 0.077 0.000 2.195 23 A HA 0.582 4.902 4.320 -0.001 0.000 0.210 23 A C 1.796 179.441 177.584 0.102 0.000 1.165 23 A CA 0.512 52.596 52.037 0.079 0.000 0.806 23 A CB -1.035 18.005 19.000 0.068 0.000 0.847 23 A HN 1.490 nan 8.150 nan 0.000 0.482 24 G N 0.046 108.917 108.800 0.118 0.000 2.179 24 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.257 24 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.257 24 G C 0.377 175.384 174.900 0.179 0.000 1.010 24 G CA 0.997 46.184 45.100 0.144 0.000 0.736 24 G HN 1.475 nan 8.290 nan 0.000 0.513 25 T N -1.736 112.925 114.554 0.178 0.000 2.932 25 T HA 0.868 5.217 4.350 -0.001 0.000 0.289 25 T C -0.454 174.431 174.700 0.308 0.000 1.039 25 T CA -0.354 61.852 62.100 0.175 0.000 1.024 25 T CB 2.718 71.650 68.868 0.106 0.000 1.090 25 T HN 1.644 nan 8.240 nan 0.000 0.496 26 F N -1.407 118.640 119.950 0.161 0.000 2.693 26 F HA 0.815 5.342 4.527 -0.000 0.000 0.309 26 F C -1.271 174.665 175.800 0.227 0.000 1.129 26 F CA -0.969 57.150 58.000 0.199 0.000 0.948 26 F CB 1.121 40.310 39.000 0.314 0.000 1.315 26 F HN 0.700 nan 8.300 nan 0.000 0.447 27 S N 2.203 118.194 115.700 0.486 0.000 2.632 27 S HA 0.868 5.338 4.470 -0.001 0.000 0.289 27 S C -1.593 173.350 174.600 0.571 0.000 1.115 27 S CA -0.680 57.727 58.200 0.345 0.000 0.889 27 S CB 1.917 65.304 63.200 0.312 0.000 1.116 27 S HN 0.927 nan 8.310 nan 0.000 0.486 28 M N 2.287 122.080 119.600 0.323 0.000 2.265 28 M HA 0.471 4.951 4.480 -0.001 0.000 0.262 28 M C -2.654 173.763 176.300 0.196 0.000 1.026 28 M CA -0.156 55.382 55.300 0.397 0.000 0.987 28 M CB 0.832 33.714 32.600 0.469 0.000 1.937 28 M HN 0.610 nan 8.290 nan 0.000 0.481 29 Y N 3.909 124.419 120.300 0.351 0.000 2.377 29 Y HA 0.656 5.206 4.550 -0.001 0.000 0.339 29 Y C -0.542 175.562 175.900 0.340 0.000 1.011 29 Y CA 0.055 58.324 58.100 0.282 0.000 1.093 29 Y CB 1.350 39.879 38.460 0.115 0.000 1.201 29 Y HN 0.803 nan 8.280 nan 0.000 0.455 30 W N 2.552 123.917 121.300 0.109 0.000 1.048 30 W HA 0.488 5.147 4.660 -0.001 0.000 0.296 30 W C -0.147 176.415 176.519 0.071 0.000 0.846 30 W CA -0.610 56.770 57.345 0.059 0.000 2.078 30 W CB -0.115 29.381 29.460 0.059 0.000 1.618 30 W HN 0.395 nan 8.180 nan 0.000 0.497 31 E N 0.679 120.861 120.200 -0.030 0.000 2.204 31 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 31 E C 0.631 177.199 176.600 -0.053 0.000 0.990 31 E CA 1.353 57.687 56.400 -0.111 0.000 0.821 31 E CB 0.107 29.791 29.700 -0.027 0.000 0.750 31 E HN 0.468 nan 8.360 nan 0.000 0.477 32 D N 0.041 120.454 120.400 0.022 0.000 2.355 32 D HA 0.114 4.753 4.640 -0.001 0.000 0.218 32 D C 0.936 177.270 176.300 0.057 0.000 1.004 32 D CA 0.866 54.885 54.000 0.031 0.000 0.880 32 D CB 0.557 41.384 40.800 0.044 0.000 0.911 32 D HN 0.186 nan 8.370 nan 0.000 0.528 33 G N 0.093 108.955 108.800 0.104 0.000 2.662 33 G HA2 0.013 3.972 3.960 -0.001 0.000 0.686 33 G HA3 0.013 3.972 3.960 -0.001 0.000 0.686 33 G C -0.475 174.571 174.900 0.244 0.000 1.271 33 G CA -0.469 44.735 45.100 0.174 0.000 0.816 33 G HN 0.480 nan 8.290 nan 0.000 0.608 34 V N -2.815 117.266 119.914 0.279 0.000 3.078 34 V HA 0.960 5.079 4.120 -0.001 0.000 0.311 34 V C 0.697 176.885 176.094 0.156 0.000 1.138 34 V CA 0.527 62.964 62.300 0.228 0.000 1.007 34 V CB 1.818 33.824 31.823 0.305 0.000 1.045 34 V HN 2.409 nan 8.190 nan 0.000 0.432 35 S N -0.177 115.601 115.700 0.129 0.000 2.733 35 S HA 0.450 4.919 4.470 -0.001 0.000 0.247 35 S C 0.369 175.041 174.600 0.121 0.000 1.043 35 S CA 0.324 58.588 58.200 0.106 0.000 1.066 35 S CB 0.190 63.438 63.200 0.079 0.000 1.045 35 S HN 1.266 nan 8.310 nan 0.000 0.586 36 S N 0.725 116.510 115.700 0.141 0.000 2.618 36 S HA 0.542 5.012 4.470 -0.001 0.000 0.277 36 S C -1.981 172.730 174.600 0.184 0.000 1.138 36 S CA -0.476 57.809 58.200 0.141 0.000 0.844 36 S CB 1.826 65.079 63.200 0.090 0.000 1.127 36 S HN 0.365 nan 8.310 nan 0.000 0.474 37 D N 1.315 121.820 120.400 0.176 0.000 2.350 37 D HA 0.486 5.126 4.640 -0.001 0.000 0.249 37 D C -0.677 175.723 176.300 0.168 0.000 1.119 37 D CA 0.093 54.197 54.000 0.173 0.000 0.886 37 D CB 0.275 41.171 40.800 0.161 0.000 1.195 37 D HN 0.333 nan 8.370 nan 0.000 0.437 38 F N 1.520 121.499 119.950 0.048 0.000 2.588 38 F HA 0.714 5.241 4.527 -0.001 0.000 0.310 38 F C -1.790 174.002 175.800 -0.014 0.000 1.082 38 F CA -1.180 56.802 58.000 -0.030 0.000 0.929 38 F CB 1.206 40.104 39.000 -0.169 0.000 1.254 38 F HN 0.049 nan 8.300 nan 0.000 0.455 39 V N 3.897 123.928 119.914 0.195 0.000 2.488 39 V HA 0.649 4.769 4.120 -0.001 0.000 0.293 39 V C -0.772 175.272 176.094 -0.083 0.000 1.027 39 V CA -0.523 61.755 62.300 -0.036 0.000 0.862 39 V CB 1.436 33.149 31.823 -0.183 0.000 1.008 39 V HN 1.028 nan 8.190 nan 0.000 0.428 40 V N 1.825 121.614 119.914 -0.208 0.000 2.914 40 V HA 1.166 5.285 4.120 -0.001 0.000 0.314 40 V C 0.080 175.758 176.094 -0.693 0.000 1.084 40 V CA 0.046 61.944 62.300 -0.669 0.000 0.963 40 V CB 1.655 32.641 31.823 -1.395 0.000 1.025 40 V HN 1.356 nan 8.190 nan 0.000 0.432 41 G N 1.486 109.768 108.800 -0.864 0.000 2.315 41 G HA2 0.466 4.425 3.960 -0.001 0.000 0.294 41 G HA3 0.466 4.425 3.960 -0.001 0.000 0.294 41 G C -2.110 172.455 174.900 -0.559 0.000 1.300 41 G CA -0.797 43.695 45.100 -1.013 0.000 0.843 41 G HN 0.948 nan 8.290 nan 0.000 0.527 42 L N 0.033 121.077 121.223 -0.299 0.000 2.354 42 L HA 0.895 5.234 4.340 -0.001 0.000 0.269 42 L C 0.858 177.573 176.870 -0.258 0.000 1.005 42 L CA -0.025 54.695 54.840 -0.201 0.000 0.819 42 L CB 1.957 43.995 42.059 -0.035 0.000 1.311 42 L HN 1.285 nan 8.230 nan 0.000 0.423 43 G N 0.266 108.783 108.800 -0.471 0.000 2.565 43 G HA2 0.296 4.255 3.960 -0.001 0.000 0.142 43 G HA3 0.296 4.255 3.960 -0.001 0.000 0.142 43 G C -2.340 171.877 174.900 -1.138 0.000 1.181 43 G CA -0.454 44.061 45.100 -0.976 0.000 1.066 43 G HN 0.425 nan 8.290 nan 0.000 0.530 44 W N 0.810 122.241 121.300 0.218 0.000 2.936 44 W HA 0.411 5.071 4.660 -0.001 0.000 0.338 44 W C 1.226 177.793 176.519 0.080 0.000 1.121 44 W CA 0.126 57.565 57.345 0.157 0.000 1.209 44 W CB 1.597 31.124 29.460 0.111 0.000 1.420 44 W HN 0.795 nan 8.180 nan 0.000 0.516 45 T N -1.982 112.694 114.554 0.204 0.000 2.915 45 T HA -0.044 4.306 4.350 -0.001 0.000 0.269 45 T C 0.619 175.375 174.700 0.094 0.000 1.071 45 T CA 1.209 63.327 62.100 0.030 0.000 1.132 45 T CB -0.130 68.781 68.868 0.071 0.000 0.878 45 T HN 0.218 nan 8.240 nan 0.000 0.479 46 T N 1.535 116.204 114.554 0.192 0.000 2.840 46 T HA 0.640 4.989 4.350 -0.001 0.000 0.287 46 T C 0.355 175.182 174.700 0.212 0.000 0.991 46 T CA -0.657 61.556 62.100 0.189 0.000 0.964 46 T CB 1.559 70.525 68.868 0.164 0.000 0.954 46 T HN 0.437 nan 8.240 nan 0.000 0.438 47 G N 1.858 110.782 108.800 0.206 0.000 2.606 47 G HA2 0.548 4.507 3.960 -0.001 0.000 0.252 47 G HA3 0.548 4.507 3.960 -0.001 0.000 0.252 47 G C -0.084 174.699 174.900 -0.194 0.000 1.206 47 G CA -0.320 44.818 45.100 0.064 0.000 0.861 47 G HN 0.911 nan 8.290 nan 0.000 0.561 48 S N -2.054 113.472 115.700 -0.290 0.000 2.705 48 S HA 0.529 4.999 4.470 -0.001 0.000 0.280 48 S C 0.748 175.162 174.600 -0.310 0.000 1.174 48 S CA 0.274 58.293 58.200 -0.302 0.000 0.823 48 S CB 1.324 64.413 63.200 -0.186 0.000 1.162 48 S HN 1.202 nan 8.310 nan 0.000 0.487 49 S N 0.312 115.887 115.700 -0.208 0.000 2.631 49 S HA 0.200 4.669 4.470 -0.001 0.000 0.217 49 S C 0.320 174.735 174.600 -0.308 0.000 0.958 49 S CA -0.520 57.504 58.200 -0.294 0.000 0.920 49 S CB -0.894 62.258 63.200 -0.082 0.000 0.776 49 S HN 0.602 nan 8.310 nan 0.000 0.517 50 N N 2.770 121.307 118.700 -0.272 0.000 2.441 50 N HA 0.289 5.029 4.740 -0.001 0.000 0.251 50 N C 0.168 175.524 175.510 -0.257 0.000 1.242 50 N CA 0.495 53.398 53.050 -0.245 0.000 0.898 50 N CB 0.599 38.927 38.487 -0.265 0.000 1.100 50 N HN 0.499 nan 8.380 nan 0.000 0.443 51 A N 2.077 124.787 122.820 -0.184 0.000 2.407 51 A HA 0.398 4.718 4.320 -0.001 0.000 0.248 51 A C 0.311 177.834 177.584 -0.102 0.000 1.082 51 A CA -0.097 51.859 52.037 -0.136 0.000 0.785 51 A CB 0.095 19.046 19.000 -0.082 0.000 1.020 51 A HN 0.653 nan 8.150 nan 0.000 0.489 52 I N 1.363 121.916 120.570 -0.029 0.000 2.418 52 I HA 0.278 4.448 4.170 -0.001 0.000 0.287 52 I C -0.218 176.010 176.117 0.184 0.000 1.008 52 I CA -0.096 61.251 61.300 0.078 0.000 1.104 52 I CB 2.259 40.334 38.000 0.125 0.000 1.264 52 I HN 0.567 nan 8.210 nan 0.000 0.438 53 T N 5.889 120.556 114.554 0.187 0.000 2.794 53 T HA 0.593 4.942 4.350 -0.001 0.000 0.280 53 T C -0.916 173.938 174.700 0.256 0.000 0.987 53 T CA -0.365 61.836 62.100 0.168 0.000 0.993 53 T CB 0.873 69.784 68.868 0.070 0.000 0.939 53 T HN 0.469 nan 8.240 nan 0.000 0.449 54 Y N -0.278 120.074 120.300 0.086 0.000 2.644 54 Y HA 0.837 5.386 4.550 -0.000 0.000 0.338 54 Y C -0.691 175.245 175.900 0.061 0.000 1.119 54 Y CA -1.459 56.695 58.100 0.090 0.000 1.060 54 Y CB 1.374 39.899 38.460 0.109 0.000 1.294 54 Y HN 0.524 nan 8.280 nan 0.000 0.472 55 S N 1.078 116.796 115.700 0.031 0.000 2.575 55 S HA 0.919 5.389 4.470 -0.001 0.000 0.278 55 S C -1.465 173.201 174.600 0.111 0.000 1.139 55 S CA 0.160 58.334 58.200 -0.044 0.000 0.954 55 S CB 0.905 64.086 63.200 -0.031 0.000 1.054 55 S HN 1.541 nan 8.310 nan 0.000 0.483 56 A N 3.459 126.354 122.820 0.125 0.000 2.587 56 A HA 0.802 5.121 4.320 -0.001 0.000 0.293 56 A C -1.464 176.197 177.584 0.129 0.000 1.087 56 A CA -0.736 51.387 52.037 0.143 0.000 0.692 56 A CB 1.478 20.610 19.000 0.219 0.000 1.291 56 A HN 0.731 nan 8.150 nan 0.000 0.407 57 E N 0.311 120.582 120.200 0.119 0.000 2.155 57 E HA 0.469 4.818 4.350 -0.001 0.000 0.264 57 E C -2.052 174.659 176.600 0.185 0.000 0.886 57 E CA -0.213 56.255 56.400 0.114 0.000 0.752 57 E CB 1.880 31.619 29.700 0.065 0.000 1.133 57 E HN 0.521 nan 8.360 nan 0.000 0.414 58 Y N 1.880 122.209 120.300 0.049 0.000 2.354 58 Y HA 0.359 4.908 4.550 -0.001 0.000 0.330 58 Y C -1.217 174.707 175.900 0.040 0.000 1.011 58 Y CA -0.604 57.540 58.100 0.074 0.000 1.099 58 Y CB 1.850 40.388 38.460 0.130 0.000 1.179 58 Y HN 0.383 nan 8.280 nan 0.000 0.442 59 S N 4.880 120.339 115.700 -0.402 0.000 2.664 59 S HA 0.759 5.228 4.470 -0.001 0.000 0.262 59 S C -0.543 173.705 174.600 -0.588 0.000 1.229 59 S CA 0.255 58.224 58.200 -0.384 0.000 1.151 59 S CB 0.162 63.215 63.200 -0.245 0.000 1.054 59 S HN 1.016 nan 8.310 nan 0.000 0.483 60 A N 3.216 125.686 122.820 -0.583 0.000 2.573 60 A HA 0.381 4.700 4.320 -0.001 0.000 0.269 60 A C 1.455 178.943 177.584 -0.160 0.000 0.901 60 A CA 0.340 52.143 52.037 -0.390 0.000 1.066 60 A CB -0.561 18.222 19.000 -0.361 0.000 1.221 60 A HN 1.063 nan 8.150 nan 0.000 0.483 61 S N -0.210 115.403 115.700 -0.144 0.000 2.368 61 S HA -0.139 4.331 4.470 -0.001 0.000 0.226 61 S C 1.752 176.320 174.600 -0.053 0.000 1.044 61 S CA 2.012 60.168 58.200 -0.073 0.000 1.062 61 S CB -0.842 62.315 63.200 -0.072 0.000 0.931 61 S HN 1.101 nan 8.310 nan 0.000 0.440 62 G N 0.489 109.243 108.800 -0.076 0.000 3.088 62 G HA2 0.338 4.297 3.960 -0.001 0.000 0.212 62 G HA3 0.338 4.297 3.960 -0.001 0.000 0.212 62 G C 0.178 175.046 174.900 -0.052 0.000 1.173 62 G CA 0.234 45.300 45.100 -0.057 0.000 0.779 62 G HN 0.593 nan 8.290 nan 0.000 0.540 63 S N -0.376 115.297 115.700 -0.045 0.000 2.501 63 S HA 0.507 4.977 4.470 -0.001 0.000 0.301 63 S C 0.191 174.700 174.600 -0.152 0.000 1.096 63 S CA -0.511 57.669 58.200 -0.033 0.000 1.063 63 S CB 1.349 64.648 63.200 0.165 0.000 1.042 63 S HN 0.022 nan 8.310 nan 0.000 0.494 64 S N 3.194 118.637 115.700 -0.428 0.000 2.700 64 S HA 0.390 4.860 4.470 -0.001 0.000 0.321 64 S C -0.202 173.664 174.600 -1.223 0.000 1.161 64 S CA -0.228 57.446 58.200 -0.877 0.000 1.078 64 S CB -0.270 62.036 63.200 -1.489 0.000 1.302 64 S HN 0.618 nan 8.310 nan 0.000 0.540 65 S N 2.536 117.893 115.700 -0.572 0.000 2.607 65 S HA 0.805 5.275 4.470 -0.001 0.000 0.273 65 S C -2.002 172.638 174.600 0.067 0.000 1.148 65 S CA -0.611 57.391 58.200 -0.331 0.000 0.833 65 S CB 0.786 64.043 63.200 0.095 0.000 1.130 65 S HN 0.404 nan 8.310 nan 0.000 0.470 66 Y N 0.873 121.361 120.300 0.313 0.000 2.553 66 Y HA 0.693 5.243 4.550 -0.001 0.000 0.347 66 Y C -0.758 175.247 175.900 0.175 0.000 1.019 66 Y CA -1.303 56.977 58.100 0.301 0.000 1.032 66 Y CB 1.629 40.272 38.460 0.305 0.000 1.284 66 Y HN 0.564 nan 8.280 nan 0.000 0.466 67 L N 2.614 123.895 121.223 0.096 0.000 2.324 67 L HA 0.946 5.286 4.340 -0.001 0.000 0.274 67 L C -0.885 175.992 176.870 0.013 0.000 1.012 67 L CA -0.515 54.242 54.840 -0.139 0.000 0.859 67 L CB 0.097 41.734 42.059 -0.703 0.000 1.224 67 L HN 0.697 nan 8.230 nan 0.000 0.429 68 A N 3.851 126.741 122.820 0.117 0.000 2.594 68 A HA 0.810 5.130 4.320 -0.001 0.000 0.291 68 A C -1.442 176.220 177.584 0.131 0.000 1.105 68 A CA -0.644 51.478 52.037 0.142 0.000 0.694 68 A CB 1.595 20.794 19.000 0.331 0.000 1.291 68 A HN 0.303 nan 8.150 nan 0.000 0.410 69 V N 1.220 121.207 119.914 0.121 0.000 2.498 69 V HA 0.446 4.566 4.120 -0.001 0.000 0.279 69 V C -0.654 175.572 176.094 0.220 0.000 1.048 69 V CA 0.181 62.578 62.300 0.161 0.000 0.967 69 V CB 0.771 32.663 31.823 0.116 0.000 0.988 69 V HN 0.810 nan 8.190 nan 0.000 0.473 70 Y N 3.438 123.739 120.300 0.003 0.000 2.524 70 Y HA 0.827 5.377 4.550 -0.001 0.000 0.347 70 Y C 0.042 175.703 175.900 -0.398 0.000 1.005 70 Y CA -0.007 57.907 58.100 -0.309 0.000 1.025 70 Y CB 2.240 40.527 38.460 -0.289 0.000 1.275 70 Y HN 0.806 nan 8.280 nan 0.000 0.460 71 G N 2.022 109.758 108.800 -1.774 0.000 2.430 71 G HA2 0.398 4.357 3.960 -0.001 0.000 0.300 71 G HA3 0.398 4.357 3.960 -0.001 0.000 0.300 71 G C -2.562 171.293 174.900 -1.742 0.000 1.330 71 G CA -0.905 43.305 45.100 -1.482 0.000 0.813 71 G HN 0.592 nan 8.290 nan 0.000 0.487 72 W N -1.187 119.521 121.300 -0.987 0.000 2.975 72 W HA 0.691 5.351 4.660 -0.000 0.000 0.342 72 W C -0.556 175.898 176.519 -0.108 0.000 1.168 72 W CA -0.699 56.307 57.345 -0.566 0.000 1.141 72 W CB 2.381 31.436 29.460 -0.676 0.000 1.445 72 W HN 0.338 nan 8.180 nan 0.000 0.560 73 V N 2.519 122.527 119.914 0.156 0.000 2.604 73 V HA 0.214 4.333 4.120 -0.001 0.000 0.305 73 V C 0.407 176.504 176.094 0.006 0.000 1.043 73 V CA -0.743 61.553 62.300 -0.005 0.000 0.888 73 V CB 1.691 33.344 31.823 -0.283 0.000 0.995 73 V HN 0.623 nan 8.190 nan 0.000 0.429 74 N N 2.061 120.735 118.700 -0.043 0.000 2.080 74 N HA -0.059 4.681 4.740 -0.001 0.000 0.189 74 N C -0.218 175.337 175.510 0.075 0.000 1.036 74 N CA 1.633 54.686 53.050 0.006 0.000 0.846 74 N CB 0.087 38.566 38.487 -0.014 0.000 1.015 74 N HN 0.679 nan 8.380 nan 0.000 0.423 75 Y N 0.470 120.700 120.300 -0.117 0.000 2.401 75 Y HA 0.365 4.915 4.550 -0.000 0.000 0.330 75 Y C -2.602 173.207 175.900 -0.152 0.000 1.071 75 Y CA -2.276 55.765 58.100 -0.097 0.000 1.049 75 Y CB 1.746 40.158 38.460 -0.081 0.000 1.239 75 Y HN -0.071 nan 8.280 nan 0.000 0.437 76 P HA 0.107 nan 4.420 nan 0.000 0.271 76 P C -1.146 175.955 177.300 -0.332 0.000 1.216 76 P CA -0.270 62.255 63.100 -0.957 0.000 0.771 76 P CB 0.647 31.948 31.700 -0.665 0.000 0.864 77 Q N 1.840 121.557 119.800 -0.138 0.000 2.255 77 Q HA 0.376 4.716 4.340 -0.001 0.000 0.280 77 Q C -0.935 175.147 176.000 0.138 0.000 1.068 77 Q CA 0.067 55.919 55.803 0.082 0.000 0.911 77 Q CB -0.006 28.845 28.738 0.188 0.000 1.157 77 Q HN 0.552 nan 8.270 nan 0.000 0.380 78 A N 4.462 127.353 122.820 0.119 0.000 2.520 78 A HA 0.419 4.738 4.320 -0.001 0.000 0.298 78 A C -1.484 175.911 177.584 -0.315 0.000 1.051 78 A CA -0.742 51.330 52.037 0.058 0.000 0.690 78 A CB 1.776 20.928 19.000 0.255 0.000 1.281 78 A HN 0.802 nan 8.150 nan 0.000 0.402 79 E N 1.062 120.852 120.200 -0.683 0.000 2.179 79 E HA 0.632 4.981 4.350 -0.001 0.000 0.275 79 E C -1.615 174.555 176.600 -0.717 0.000 0.945 79 E CA -0.510 55.012 56.400 -1.463 0.000 0.792 79 E CB 1.125 29.848 29.700 -1.628 0.000 1.125 79 E HN 0.696 nan 8.360 nan 0.000 0.397 80 Y N 1.676 121.497 120.300 -0.799 0.000 2.553 80 Y HA 0.617 5.167 4.550 -0.001 0.000 0.347 80 Y C -1.954 173.670 175.900 -0.461 0.000 1.019 80 Y CA -1.208 56.570 58.100 -0.538 0.000 1.032 80 Y CB 0.916 39.181 38.460 -0.325 0.000 1.284 80 Y HN 0.322 nan 8.280 nan 0.000 0.466 81 Y N 2.411 122.617 120.300 -0.157 0.000 2.492 81 Y HA 0.666 5.216 4.550 -0.001 0.000 0.346 81 Y C -0.851 175.160 175.900 0.184 0.000 0.997 81 Y CA -1.531 56.591 58.100 0.036 0.000 1.025 81 Y CB 2.396 40.806 38.460 -0.084 0.000 1.263 81 Y HN 0.634 nan 8.280 nan 0.000 0.454 82 I N 3.711 124.476 120.570 0.326 0.000 2.502 82 I HA 0.279 4.449 4.170 -0.001 0.000 0.276 82 I C -1.036 175.173 176.117 0.154 0.000 1.057 82 I CA -0.700 60.670 61.300 0.117 0.000 1.163 82 I CB 0.965 38.829 38.000 -0.226 0.000 1.288 82 I HN 0.274 nan 8.210 nan 0.000 0.479 83 V N 6.379 126.407 119.914 0.190 0.000 2.405 83 V HA 0.118 4.238 4.120 -0.001 0.000 0.264 83 V C 1.196 177.410 176.094 0.201 0.000 1.048 83 V CA -0.114 62.270 62.300 0.139 0.000 0.966 83 V CB 0.732 32.530 31.823 -0.042 0.000 1.015 83 V HN 0.646 nan 8.190 nan 0.000 0.477 84 E N 2.220 122.507 120.200 0.146 0.000 2.122 84 E HA 0.063 4.412 4.350 -0.001 0.000 0.190 84 E C 0.308 176.981 176.600 0.122 0.000 0.977 84 E CA 0.669 57.157 56.400 0.147 0.000 0.820 84 E CB 0.404 30.172 29.700 0.113 0.000 0.770 84 E HN 0.772 nan 8.360 nan 0.000 0.462 85 D N -1.586 118.870 120.400 0.093 0.000 2.609 85 D HA 0.298 4.938 4.640 -0.001 0.000 0.239 85 D C -1.366 175.081 176.300 0.246 0.000 1.229 85 D CA -0.648 53.395 54.000 0.072 0.000 0.808 85 D CB 1.319 42.061 40.800 -0.097 0.000 1.448 85 D HN -0.128 nan 8.370 nan 0.000 0.433 86 Y N -1.077 119.363 120.300 0.233 0.000 2.744 86 Y HA 0.757 5.307 4.550 -0.001 0.000 0.330 86 Y C 0.289 176.418 175.900 0.381 0.000 1.263 86 Y CA -0.846 57.491 58.100 0.395 0.000 1.065 86 Y CB 0.452 39.154 38.460 0.403 0.000 1.306 86 Y HN 0.340 nan 8.280 nan 0.000 0.459 87 G N 0.059 109.147 108.800 0.480 0.000 3.329 87 G HA2 0.229 4.189 3.960 -0.001 0.000 0.180 87 G HA3 0.229 4.189 3.960 -0.001 0.000 0.180 87 G C -0.382 174.646 174.900 0.213 0.000 1.640 87 G CA 0.108 45.339 45.100 0.219 0.000 1.018 87 G HN 0.820 nan 8.290 nan 0.000 0.581 88 D N -1.725 118.760 120.400 0.141 0.000 2.324 88 D HA 0.093 4.732 4.640 -0.001 0.000 0.235 88 D C -0.312 176.150 176.300 0.270 0.000 1.095 88 D CA -0.211 53.880 54.000 0.152 0.000 0.871 88 D CB -0.047 40.794 40.800 0.069 0.000 0.906 88 D HN 0.155 nan 8.370 nan 0.000 0.522 89 Y N 0.821 121.239 120.300 0.196 0.000 2.346 89 Y HA 0.382 4.932 4.550 -0.000 0.000 0.332 89 Y C -1.362 174.650 175.900 0.187 0.000 0.985 89 Y CA -1.524 56.688 58.100 0.187 0.000 1.112 89 Y CB 1.283 39.845 38.460 0.171 0.000 1.170 89 Y HN -0.150 nan 8.280 nan 0.000 0.447 90 N N 8.303 126.657 118.700 -0.576 0.000 2.444 90 N HA 0.301 5.040 4.740 -0.001 0.000 0.262 90 N C -2.243 172.638 175.510 -1.049 0.000 0.974 90 N CA -2.259 50.362 53.050 -0.715 0.000 0.933 90 N CB 2.383 40.626 38.487 -0.408 0.000 1.137 90 N HN 0.436 nan 8.380 nan 0.000 0.498 91 P HA -0.013 nan 4.420 nan 0.000 0.220 91 P C 0.869 177.719 177.300 -0.751 0.000 1.148 91 P CA 0.766 63.300 63.100 -0.943 0.000 0.803 91 P CB 0.234 31.028 31.700 -1.510 0.000 0.782 92 c N 0.083 118.318 118.600 -0.609 0.000 2.576 92 c HA 0.070 4.640 4.570 -0.001 0.000 0.267 92 c C 2.886 176.821 174.090 -0.259 0.000 1.364 92 c CA 0.933 57.042 56.329 -0.367 0.000 1.723 92 c CB -1.884 40.473 42.510 -0.255 0.000 1.778 92 c HN 0.372 nan 8.230 nan 0.000 0.572 93 S N 1.390 116.910 115.700 -0.299 0.000 2.414 93 S HA -0.090 4.380 4.470 -0.001 0.000 0.227 93 S C 1.660 176.177 174.600 -0.139 0.000 1.022 93 S CA 1.542 59.627 58.200 -0.191 0.000 0.958 93 S CB -0.385 62.695 63.200 -0.199 0.000 0.797 93 S HN 0.671 nan 8.310 nan 0.000 0.493 94 S N 1.749 117.351 115.700 -0.163 0.000 2.502 94 S HA 0.603 5.073 4.470 -0.001 0.000 0.228 94 S C 1.110 175.653 174.600 -0.094 0.000 1.061 94 S CA 0.046 58.191 58.200 -0.092 0.000 0.935 94 S CB -0.643 62.534 63.200 -0.040 0.000 0.809 94 S HN 0.748 nan 8.310 nan 0.000 0.510 95 A N 2.556 125.291 122.820 -0.141 0.000 2.325 95 A HA 0.512 4.831 4.320 -0.001 0.000 0.260 95 A C 0.701 178.236 177.584 -0.082 0.000 1.133 95 A CA 0.307 52.275 52.037 -0.115 0.000 0.801 95 A CB -0.413 18.497 19.000 -0.151 0.000 1.092 95 A HN 0.483 nan 8.150 nan 0.000 0.504 96 T N -0.668 113.848 114.554 -0.062 0.000 2.749 96 T HA 0.417 4.766 4.350 -0.001 0.000 0.295 96 T C 0.269 174.951 174.700 -0.031 0.000 0.936 96 T CA 0.186 62.262 62.100 -0.041 0.000 1.060 96 T CB 0.301 69.149 68.868 -0.032 0.000 0.904 96 T HN 0.782 nan 8.240 nan 0.000 0.500 97 S N 3.372 119.060 115.700 -0.020 0.000 2.537 97 S HA 0.213 4.683 4.470 -0.001 0.000 0.286 97 S C 0.982 175.590 174.600 0.013 0.000 1.299 97 S CA -0.614 57.585 58.200 -0.001 0.000 1.067 97 S CB -0.240 62.964 63.200 0.006 0.000 0.864 97 S HN 0.740 nan 8.310 nan 0.000 0.494 98 L N 4.350 125.588 121.223 0.026 0.000 2.701 98 L HA 0.401 4.741 4.340 -0.001 0.000 0.238 98 L C 1.215 178.178 176.870 0.155 0.000 1.106 98 L CA 0.333 55.162 54.840 -0.018 0.000 0.898 98 L CB -0.151 41.854 42.059 -0.089 0.000 1.188 98 L HN 0.938 nan 8.230 nan 0.000 0.508 99 G N -0.222 108.676 108.800 0.162 0.000 2.250 99 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.252 99 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.252 99 G C -0.835 174.093 174.900 0.047 0.000 1.325 99 G CA -0.481 44.744 45.100 0.208 0.000 1.091 99 G HN -0.132 nan 8.290 nan 0.000 0.476 100 T N -0.841 113.702 114.554 -0.018 0.000 2.906 100 T HA 0.752 5.102 4.350 -0.001 0.000 0.295 100 T C -1.221 173.263 174.700 -0.361 0.000 1.075 100 T CA -0.029 61.994 62.100 -0.128 0.000 1.005 100 T CB 2.140 71.013 68.868 0.009 0.000 1.136 100 T HN 1.535 nan 8.240 nan 0.000 0.498 101 V N 1.986 121.721 119.914 -0.298 0.000 2.888 101 V HA 0.656 4.776 4.120 -0.001 0.000 0.309 101 V C -2.046 174.018 176.094 -0.050 0.000 1.114 101 V CA -0.801 61.294 62.300 -0.340 0.000 0.940 101 V CB 2.107 33.499 31.823 -0.718 0.000 1.021 101 V HN 0.881 nan 8.190 nan 0.000 0.426 102 Y N 4.463 124.701 120.300 -0.103 0.000 2.352 102 Y HA 0.799 5.349 4.550 -0.000 0.000 0.339 102 Y C -0.116 175.751 175.900 -0.055 0.000 0.992 102 Y CA 0.189 58.284 58.100 -0.009 0.000 1.100 102 Y CB 1.868 40.326 38.460 -0.003 0.000 1.192 102 Y HN 0.692 nan 8.280 nan 0.000 0.458 103 S N 4.379 119.789 115.700 -0.484 0.000 2.542 103 S HA 0.251 4.721 4.470 -0.001 0.000 0.276 103 S C -1.660 172.803 174.600 -0.229 0.000 1.148 103 S CA -0.663 57.365 58.200 -0.287 0.000 0.886 103 S CB 0.675 63.658 63.200 -0.362 0.000 1.109 103 S HN 0.887 nan 8.310 nan 0.000 0.458 104 D N 2.574 122.903 120.400 -0.118 0.000 2.704 104 D HA -0.189 4.450 4.640 -0.001 0.000 0.232 104 D C 0.895 177.149 176.300 -0.075 0.000 1.183 104 D CA 1.564 55.542 54.000 -0.036 0.000 0.647 104 D CB -1.494 39.333 40.800 0.045 0.000 1.013 104 D HN 1.526 nan 8.370 nan 0.000 0.415 105 G N -0.900 107.803 108.800 -0.162 0.000 2.143 105 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.249 105 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.249 105 G C 0.143 174.926 174.900 -0.196 0.000 0.981 105 G CA 0.873 45.930 45.100 -0.072 0.000 0.665 105 G HN 1.175 nan 8.290 nan 0.000 0.528 106 S N -1.376 113.976 115.700 -0.580 0.000 2.595 106 S HA 0.728 5.198 4.470 -0.001 0.000 0.270 106 S C -0.072 174.265 174.600 -0.439 0.000 1.145 106 S CA 0.834 58.806 58.200 -0.379 0.000 0.825 106 S CB 0.969 64.004 63.200 -0.276 0.000 1.107 106 S HN 1.538 nan 8.310 nan 0.000 0.461 107 T N 1.160 115.648 114.554 -0.110 0.000 2.913 107 T HA 0.697 5.046 4.350 -0.001 0.000 0.287 107 T C -1.155 173.506 174.700 -0.066 0.000 1.008 107 T CA -0.183 61.945 62.100 0.046 0.000 1.067 107 T CB 0.527 69.466 68.868 0.119 0.000 0.996 107 T HN 0.493 nan 8.240 nan 0.000 0.513 108 Y N 0.248 120.521 120.300 -0.045 0.000 2.442 108 Y HA 0.375 4.925 4.550 -0.001 0.000 0.344 108 Y C 0.324 176.207 175.900 -0.028 0.000 0.976 108 Y CA -1.100 56.998 58.100 -0.002 0.000 1.040 108 Y CB 2.114 40.614 38.460 0.067 0.000 1.228 108 Y HN 0.670 nan 8.280 nan 0.000 0.451 109 Q N 1.918 121.786 119.800 0.114 0.000 2.293 109 Q HA 0.595 4.935 4.340 -0.001 0.000 0.251 109 Q C -1.052 175.004 176.000 0.094 0.000 0.930 109 Q CA -0.726 55.109 55.803 0.053 0.000 0.893 109 Q CB 1.605 30.344 28.738 0.002 0.000 1.215 109 Q HN 0.350 nan 8.270 nan 0.000 0.425 110 V N 2.212 122.164 119.914 0.063 0.000 2.604 110 V HA 0.562 4.682 4.120 -0.001 0.000 0.305 110 V C -0.093 176.063 176.094 0.103 0.000 1.043 110 V CA -0.650 61.733 62.300 0.139 0.000 0.888 110 V CB 1.341 33.230 31.823 0.110 0.000 0.995 110 V HN 1.116 nan 8.190 nan 0.000 0.429 111 c N 1.647 120.315 118.600 0.112 0.000 3.323 111 c HA 0.963 5.533 4.570 -0.001 0.000 0.324 111 c C -0.274 173.852 174.090 0.059 0.000 1.428 111 c CA -0.604 55.755 56.329 0.049 0.000 1.368 111 c CB 1.459 43.948 42.510 -0.035 0.000 1.731 111 c HN 0.893 nan 8.230 nan 0.000 0.455 112 T N -0.188 114.354 114.554 -0.019 0.000 2.841 112 T HA 0.748 5.098 4.350 -0.001 0.000 0.296 112 T C -2.150 172.486 174.700 -0.107 0.000 1.166 112 T CA 0.129 62.137 62.100 -0.153 0.000 1.007 112 T CB 1.962 70.656 68.868 -0.291 0.000 1.253 112 T HN 1.091 nan 8.240 nan 0.000 0.511 113 D N -0.270 120.027 120.400 -0.172 0.000 2.653 113 D HA 0.460 5.100 4.640 -0.001 0.000 0.258 113 D C -1.493 174.680 176.300 -0.211 0.000 1.252 113 D CA -0.086 53.837 54.000 -0.128 0.000 0.777 113 D CB 2.405 43.187 40.800 -0.029 0.000 1.339 113 D HN 0.492 nan 8.370 nan 0.000 0.422 114 T N 2.029 116.466 114.554 -0.196 0.000 2.792 114 T HA 0.518 4.868 4.350 -0.001 0.000 0.280 114 T C -0.333 174.185 174.700 -0.305 0.000 0.990 114 T CA -0.756 61.194 62.100 -0.250 0.000 0.960 114 T CB 1.039 69.804 68.868 -0.172 0.000 0.939 114 T HN 0.072 nan 8.240 nan 0.000 0.439 115 R N 2.828 123.006 120.500 -0.536 0.000 2.255 115 R HA 0.453 4.793 4.340 -0.001 0.000 0.326 115 R C 0.103 176.146 176.300 -0.428 0.000 0.986 115 R CA -0.558 55.188 56.100 -0.591 0.000 0.847 115 R CB 1.097 30.683 30.300 -1.191 0.000 1.111 115 R HN 0.766 nan 8.270 nan 0.000 0.452 116 T N 0.280 114.712 114.554 -0.202 0.000 2.795 116 T HA 0.222 4.571 4.350 -0.001 0.000 0.282 116 T C 0.277 174.967 174.700 -0.015 0.000 0.980 116 T CA -0.873 61.174 62.100 -0.089 0.000 1.012 116 T CB 0.779 69.612 68.868 -0.059 0.000 0.936 116 T HN 0.553 nan 8.240 nan 0.000 0.457 117 N N 2.087 120.813 118.700 0.043 0.000 2.688 117 N HA -0.153 4.587 4.740 -0.001 0.000 0.258 117 N C -0.379 175.195 175.510 0.107 0.000 1.016 117 N CA 0.957 54.053 53.050 0.076 0.000 0.747 117 N CB -0.787 37.726 38.487 0.044 0.000 0.895 117 N HN 0.850 nan 8.380 nan 0.000 0.543 118 E N -0.545 119.777 120.200 0.203 0.000 2.378 118 E HA 0.442 4.791 4.350 -0.001 0.000 0.265 118 E C -2.665 174.109 176.600 0.289 0.000 0.932 118 E CA -2.140 54.407 56.400 0.245 0.000 0.795 118 E CB 1.413 31.280 29.700 0.277 0.000 1.296 118 E HN -0.101 nan 8.360 nan 0.000 0.438 119 P HA -0.069 nan 4.420 nan 0.000 0.261 119 P C -0.790 176.504 177.300 -0.010 0.000 1.183 119 P CA 0.681 63.837 63.100 0.094 0.000 0.761 119 P CB 0.436 32.203 31.700 0.111 0.000 0.785 120 S N 2.343 117.914 115.700 -0.215 0.000 2.685 120 S HA 0.406 4.876 4.470 -0.001 0.000 0.282 120 S C 0.924 175.050 174.600 -0.790 0.000 1.159 120 S CA -0.884 56.914 58.200 -0.669 0.000 0.833 120 S CB 0.553 63.427 63.200 -0.543 0.000 1.151 120 S HN 0.343 nan 8.310 nan 0.000 0.485 121 I N -0.619 119.154 120.570 -1.328 0.000 3.164 121 I HA 0.097 4.266 4.170 -0.001 0.000 0.278 121 I C 1.207 177.062 176.117 -0.437 0.000 1.320 121 I CA 1.056 61.854 61.300 -0.837 0.000 1.422 121 I CB -1.299 36.151 38.000 -0.916 0.000 1.066 121 I HN 0.756 nan 8.210 nan 0.000 0.503 122 T N -2.828 111.513 114.554 -0.355 0.000 3.170 122 T HA 0.670 5.020 4.350 -0.001 0.000 0.288 122 T C 0.884 175.512 174.700 -0.119 0.000 0.992 122 T CA 0.058 62.050 62.100 -0.181 0.000 0.909 122 T CB 0.767 69.564 68.868 -0.119 0.000 1.133 122 T HN 0.633 nan 8.240 nan 0.000 0.530 123 G N 1.536 110.252 108.800 -0.140 0.000 3.355 123 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.247 123 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.247 123 G C -0.201 174.682 174.900 -0.028 0.000 1.818 123 G CA -0.171 44.891 45.100 -0.064 0.000 1.309 123 G HN 0.714 nan 8.290 nan 0.000 0.546 124 T N 1.633 116.194 114.554 0.010 0.000 2.840 124 T HA 0.763 5.113 4.350 -0.001 0.000 0.287 124 T C -0.128 174.624 174.700 0.086 0.000 0.991 124 T CA 0.660 62.797 62.100 0.061 0.000 0.964 124 T CB 1.398 70.300 68.868 0.058 0.000 0.954 124 T HN 1.741 nan 8.240 nan 0.000 0.438 125 S N 1.885 117.687 115.700 0.168 0.000 2.661 125 S HA 0.646 5.115 4.470 -0.001 0.000 0.268 125 S C -1.083 173.707 174.600 0.316 0.000 1.162 125 S CA -0.964 57.357 58.200 0.202 0.000 0.817 125 S CB 1.415 64.718 63.200 0.171 0.000 1.141 125 S HN 0.402 nan 8.310 nan 0.000 0.477 126 T N 2.345 117.039 114.554 0.234 0.000 2.749 126 T HA 0.723 5.072 4.350 -0.001 0.000 0.287 126 T C -0.866 173.978 174.700 0.239 0.000 0.970 126 T CA -0.305 61.872 62.100 0.129 0.000 0.980 126 T CB -0.318 68.574 68.868 0.040 0.000 0.924 126 T HN 0.620 nan 8.240 nan 0.000 0.456 127 F N -0.492 119.483 119.950 0.041 0.000 2.692 127 F HA 0.808 5.335 4.527 -0.001 0.000 0.320 127 F C -0.427 175.334 175.800 -0.064 0.000 1.123 127 F CA -1.296 56.720 58.000 0.027 0.000 0.961 127 F CB 0.721 39.807 39.000 0.142 0.000 1.383 127 F HN 0.226 nan 8.300 nan 0.000 0.483 128 T N 1.050 115.621 114.554 0.029 0.000 2.859 128 T HA 0.457 4.806 4.350 -0.001 0.000 0.281 128 T C -0.793 173.764 174.700 -0.240 0.000 1.005 128 T CA -0.612 61.364 62.100 -0.207 0.000 1.025 128 T CB 1.463 70.191 68.868 -0.233 0.000 0.977 128 T HN 0.568 nan 8.240 nan 0.000 0.458 129 Q N 1.191 120.746 119.800 -0.407 0.000 2.266 129 Q HA 0.513 4.852 4.340 -0.001 0.000 0.261 129 Q C -1.479 174.058 176.000 -0.773 0.000 0.985 129 Q CA -0.762 54.769 55.803 -0.453 0.000 0.873 129 Q CB 1.787 30.337 28.738 -0.313 0.000 1.306 129 Q HN 0.616 nan 8.270 nan 0.000 0.447 130 Y N 0.971 120.896 120.300 -0.625 0.000 2.361 130 Y HA 0.479 5.028 4.550 -0.001 0.000 0.337 130 Y C -1.012 174.303 175.900 -0.975 0.000 0.965 130 Y CA -0.605 56.990 58.100 -0.841 0.000 1.091 130 Y CB 1.210 38.873 38.460 -1.328 0.000 1.182 130 Y HN 0.482 nan 8.280 nan 0.000 0.450 131 F N 0.915 120.664 119.950 -0.335 0.000 2.540 131 F HA 0.622 5.148 4.527 -0.001 0.000 0.317 131 F C -0.132 175.721 175.800 0.087 0.000 1.104 131 F CA -0.767 57.155 58.000 -0.131 0.000 0.913 131 F CB 2.293 41.178 39.000 -0.190 0.000 1.170 131 F HN 0.207 nan 8.300 nan 0.000 0.450 132 S N 2.103 118.078 115.700 0.458 0.000 2.707 132 S HA 0.568 5.037 4.470 -0.001 0.000 0.312 132 S C -0.912 173.941 174.600 0.422 0.000 1.116 132 S CA -0.658 57.827 58.200 0.475 0.000 1.078 132 S CB 1.368 64.837 63.200 0.448 0.000 0.997 132 S HN 0.301 nan 8.310 nan 0.000 0.477 133 V N 4.122 124.218 119.914 0.305 0.000 2.370 133 V HA 0.417 4.537 4.120 -0.001 0.000 0.279 133 V C 0.587 176.741 176.094 0.101 0.000 1.029 133 V CA -0.896 61.487 62.300 0.139 0.000 0.870 133 V CB 1.102 32.846 31.823 -0.131 0.000 0.984 133 V HN 0.764 nan 8.190 nan 0.000 0.451 134 R N 2.610 123.071 120.500 -0.065 0.000 2.522 134 R HA 0.033 4.373 4.340 -0.001 0.000 0.284 134 R C 1.080 177.233 176.300 -0.246 0.000 1.032 134 R CA 0.093 55.810 56.100 -0.638 0.000 1.049 134 R CB 0.493 30.496 30.300 -0.495 0.000 0.956 134 R HN 0.800 nan 8.270 nan 0.000 0.422 135 E N 1.380 121.404 120.200 -0.293 0.000 2.072 135 E HA -0.021 4.329 4.350 -0.001 0.000 0.190 135 E C -0.282 176.270 176.600 -0.081 0.000 0.982 135 E CA 1.233 57.568 56.400 -0.109 0.000 0.803 135 E CB 0.357 30.006 29.700 -0.085 0.000 0.755 135 E HN 0.441 nan 8.360 nan 0.000 0.453 136 S N 1.204 116.827 115.700 -0.129 0.000 2.543 136 S HA 0.155 4.625 4.470 -0.001 0.000 0.299 136 S C -0.653 173.900 174.600 -0.078 0.000 1.125 136 S CA -0.323 57.830 58.200 -0.079 0.000 1.098 136 S CB 0.472 63.634 63.200 -0.064 0.000 1.063 136 S HN 0.339 nan 8.310 nan 0.000 0.493 137 T N 2.002 116.527 114.554 -0.049 0.000 2.937 137 T HA 0.365 4.715 4.350 -0.001 0.000 0.316 137 T C 0.104 174.805 174.700 0.002 0.000 1.079 137 T CA -0.515 61.573 62.100 -0.020 0.000 1.131 137 T CB 0.344 69.181 68.868 -0.052 0.000 1.000 137 T HN 0.765 nan 8.240 nan 0.000 0.549 138 R N 0.032 120.558 120.500 0.044 0.000 2.766 138 R HA 0.647 4.987 4.340 -0.001 0.000 0.270 138 R C -0.225 176.151 176.300 0.127 0.000 1.035 138 R CA -0.708 55.432 56.100 0.066 0.000 0.911 138 R CB 0.806 31.137 30.300 0.052 0.000 1.243 138 R HN 0.641 nan 8.270 nan 0.000 0.460 139 T N -2.806 111.824 114.554 0.128 0.000 3.231 139 T HA 0.267 4.616 4.350 -0.001 0.000 0.292 139 T C -0.269 174.521 174.700 0.149 0.000 1.001 139 T CA -0.111 62.114 62.100 0.207 0.000 0.920 139 T CB 0.068 69.043 68.868 0.178 0.000 1.140 139 T HN 0.536 nan 8.240 nan 0.000 0.525 140 S N -0.884 114.762 115.700 -0.091 0.000 2.543 140 S HA 0.760 5.229 4.470 -0.001 0.000 0.274 140 S C -0.390 173.878 174.600 -0.553 0.000 1.149 140 S CA 0.355 58.265 58.200 -0.483 0.000 0.866 140 S CB 1.145 64.222 63.200 -0.205 0.000 1.111 140 S HN 1.463 nan 8.310 nan 0.000 0.457 141 G N 1.702 110.035 108.800 -0.779 0.000 2.357 141 G HA2 0.294 4.254 3.960 -0.001 0.000 0.289 141 G HA3 0.294 4.254 3.960 -0.001 0.000 0.289 141 G C -1.168 173.590 174.900 -0.236 0.000 1.302 141 G CA -0.160 44.728 45.100 -0.354 0.000 0.936 141 G HN 0.971 nan 8.290 nan 0.000 0.513 142 T N -0.085 114.458 114.554 -0.019 0.000 2.855 142 T HA 0.621 4.971 4.350 -0.001 0.000 0.281 142 T C -0.365 174.411 174.700 0.127 0.000 1.007 142 T CA -0.409 61.733 62.100 0.070 0.000 1.009 142 T CB 1.880 70.762 68.868 0.024 0.000 0.983 142 T HN 0.864 nan 8.240 nan 0.000 0.455 143 V N 3.296 123.292 119.914 0.136 0.000 2.350 143 V HA 0.284 4.403 4.120 -0.001 0.000 0.285 143 V C 0.393 176.466 176.094 -0.035 0.000 1.014 143 V CA -0.752 61.589 62.300 0.068 0.000 0.831 143 V CB 1.464 33.310 31.823 0.039 0.000 1.000 143 V HN 1.007 nan 8.190 nan 0.000 0.433 144 T N 5.044 119.565 114.554 -0.055 0.000 3.185 144 T HA 0.096 4.445 4.350 -0.001 0.000 0.287 144 T C 1.494 176.079 174.700 -0.191 0.000 1.051 144 T CA -0.080 61.948 62.100 -0.120 0.000 1.051 144 T CB 0.672 69.478 68.868 -0.104 0.000 1.034 144 T HN 0.418 nan 8.240 nan 0.000 0.685 145 V N 2.552 122.284 119.914 -0.302 0.000 2.324 145 V HA -0.298 3.822 4.120 -0.001 0.000 0.250 145 V C 2.772 178.455 176.094 -0.686 0.000 1.060 145 V CA 2.317 64.273 62.300 -0.572 0.000 1.042 145 V CB -1.062 30.303 31.823 -0.763 0.000 0.650 145 V HN 0.920 nan 8.190 nan 0.000 0.450 146 A N 0.549 123.088 122.820 -0.469 0.000 1.903 146 A HA -0.315 4.005 4.320 -0.001 0.000 0.219 146 A C 2.041 179.461 177.584 -0.274 0.000 1.191 146 A CA 2.376 54.228 52.037 -0.308 0.000 0.638 146 A CB -0.797 18.097 19.000 -0.177 0.000 0.823 146 A HN 0.615 nan 8.150 nan 0.000 0.451 147 N N -0.487 118.028 118.700 -0.309 0.000 2.205 147 N HA -0.148 4.591 4.740 -0.001 0.000 0.186 147 N C 1.543 176.723 175.510 -0.549 0.000 1.015 147 N CA 1.624 54.456 53.050 -0.363 0.000 0.862 147 N CB -0.601 37.643 38.487 -0.405 0.000 0.986 147 N HN 0.714 nan 8.380 nan 0.000 0.429 148 H N -0.852 117.828 119.070 -0.650 0.000 2.343 148 H HA 0.037 4.593 4.556 -0.001 0.000 0.303 148 H C 1.586 176.191 175.328 -1.204 0.000 1.068 148 H CA 0.623 56.016 56.048 -1.092 0.000 1.359 148 H CB -0.270 28.650 29.762 -1.403 0.000 1.402 148 H HN 0.135 nan 8.280 nan 0.000 0.515 149 F N 2.077 121.494 119.950 -0.888 0.000 2.126 149 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 149 F C 2.202 177.865 175.800 -0.229 0.000 1.096 149 F CA 0.687 58.350 58.000 -0.562 0.000 1.255 149 F CB -0.753 38.148 39.000 -0.164 0.000 0.997 149 F HN 0.144 nan 8.300 nan 0.000 0.479 150 N N -0.357 118.343 118.700 -0.000 0.000 2.142 150 N HA -0.193 4.547 4.740 -0.001 0.000 0.186 150 N C 1.917 177.442 175.510 0.025 0.000 1.023 150 N CA 0.951 54.013 53.050 0.021 0.000 0.852 150 N CB -0.921 37.559 38.487 -0.010 0.000 0.998 150 N HN 0.236 nan 8.380 nan 0.000 0.424 151 F N 0.672 120.526 119.950 -0.160 0.000 2.113 151 F HA -0.132 4.395 4.527 -0.001 0.000 0.297 151 F C 1.757 177.648 175.800 0.152 0.000 1.103 151 F CA 1.189 59.164 58.000 -0.042 0.000 1.248 151 F CB -0.258 38.672 39.000 -0.117 0.000 0.999 151 F HN 0.015 nan 8.300 nan 0.000 0.475 152 W N 0.604 122.028 121.300 0.206 0.000 2.374 152 W HA -0.057 4.602 4.660 -0.000 0.000 0.288 152 W C 2.591 179.081 176.519 -0.048 0.000 1.218 152 W CA 1.128 58.458 57.345 -0.025 0.000 1.245 152 W CB -1.883 27.196 29.460 -0.635 0.000 1.126 152 W HN 0.172 nan 8.180 nan 0.000 0.545 153 A N 0.228 123.175 122.820 0.212 0.000 2.125 153 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 153 A C 1.939 179.532 177.584 0.016 0.000 1.156 153 A CA 1.455 53.583 52.037 0.151 0.000 0.671 153 A CB -0.674 18.406 19.000 0.133 0.000 0.794 153 A HN 0.447 nan 8.150 nan 0.000 0.459 154 Q N -1.353 118.400 119.800 -0.077 0.000 2.297 154 Q HA -0.101 4.238 4.340 -0.001 0.000 0.204 154 Q C 0.287 176.042 176.000 -0.409 0.000 0.962 154 Q CA 1.127 56.747 55.803 -0.306 0.000 0.879 154 Q CB -0.037 28.373 28.738 -0.546 0.000 0.947 154 Q HN 0.921 nan 8.270 nan 0.000 0.462 155 H N -1.740 117.329 119.070 -0.001 0.000 2.472 155 H HA 0.329 4.884 4.556 -0.001 0.000 0.287 155 H C 0.700 176.121 175.328 0.156 0.000 1.112 155 H CA 0.337 56.435 56.048 0.083 0.000 1.021 155 H CB 0.932 30.789 29.762 0.158 0.000 1.635 155 H HN 0.326 nan 8.280 nan 0.000 0.559 156 G N 0.435 109.332 108.800 0.161 0.000 2.307 156 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.210 156 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.210 156 G C 0.199 175.159 174.900 0.100 0.000 1.005 156 G CA -0.402 44.787 45.100 0.149 0.000 0.634 156 G HN 0.343 nan 8.290 nan 0.000 0.496 157 F N 3.740 123.567 119.950 -0.205 0.000 2.571 157 F HA 0.434 4.961 4.527 -0.000 0.000 0.390 157 F C 1.639 177.294 175.800 -0.242 0.000 1.043 157 F CA 1.048 58.798 58.000 -0.416 0.000 1.164 157 F CB 0.839 39.458 39.000 -0.635 0.000 1.049 157 F HN 0.178 nan 8.300 nan 0.000 0.552 158 G N 4.171 112.599 108.800 -0.619 0.000 2.475 158 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.220 158 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.220 158 G C 1.046 175.582 174.900 -0.606 0.000 1.125 158 G CA 0.905 45.673 45.100 -0.554 0.000 0.755 158 G HN 0.897 nan 8.290 nan 0.000 0.565 159 N N -1.049 117.063 118.700 -0.980 0.000 2.714 159 N HA -0.215 4.524 4.740 -0.001 0.000 0.250 159 N C 0.099 175.290 175.510 -0.531 0.000 1.117 159 N CA 1.411 54.171 53.050 -0.483 0.000 0.719 159 N CB -1.284 37.196 38.487 -0.011 0.000 1.081 159 N HN 0.952 nan 8.380 nan 0.000 0.557 160 S N -3.006 112.022 115.700 -1.120 0.000 2.656 160 S HA 0.439 4.909 4.470 -0.001 0.000 0.265 160 S C -0.686 173.245 174.600 -1.115 0.000 1.132 160 S CA -0.101 57.462 58.200 -1.062 0.000 0.819 160 S CB 1.301 64.248 63.200 -0.422 0.000 1.119 160 S HN 0.201 nan 8.310 nan 0.000 0.476 161 D N -0.255 119.751 120.400 -0.656 0.000 2.718 161 D HA -0.131 4.509 4.640 -0.001 0.000 0.242 161 D C -1.043 175.037 176.300 -0.367 0.000 1.123 161 D CA 0.636 54.415 54.000 -0.367 0.000 0.690 161 D CB -1.758 38.886 40.800 -0.261 0.000 1.059 161 D HN 0.464 nan 8.370 nan 0.000 0.429 162 F N 0.822 120.742 119.950 -0.049 0.000 2.399 162 F HA 0.354 4.881 4.527 -0.001 0.000 0.342 162 F C 1.703 177.501 175.800 -0.003 0.000 1.106 162 F CA -0.443 57.549 58.000 -0.013 0.000 1.196 162 F CB 0.595 39.628 39.000 0.055 0.000 1.163 162 F HN -0.012 nan 8.300 nan 0.000 0.547 163 N N 0.990 119.791 118.700 0.169 0.000 2.718 163 N HA 0.130 4.870 4.740 -0.001 0.000 0.298 163 N C -0.697 174.833 175.510 0.032 0.000 1.369 163 N CA -0.367 52.700 53.050 0.028 0.000 0.839 163 N CB 0.142 38.562 38.487 -0.112 0.000 1.108 163 N HN 0.453 nan 8.380 nan 0.000 0.489 164 Y N 0.376 120.631 120.300 -0.075 0.000 2.330 164 Y HA 0.356 4.906 4.550 -0.001 0.000 0.341 164 Y C 0.044 175.951 175.900 0.011 0.000 1.278 164 Y CA -0.584 57.422 58.100 -0.157 0.000 1.453 164 Y CB 0.199 38.283 38.460 -0.625 0.000 1.342 164 Y HN 0.343 nan 8.280 nan 0.000 0.590 165 Q N 2.432 122.441 119.800 0.348 0.000 2.284 165 Q HA 0.655 4.995 4.340 -0.001 0.000 0.269 165 Q C -2.086 174.213 176.000 0.497 0.000 1.026 165 Q CA -0.923 55.097 55.803 0.362 0.000 0.831 165 Q CB 2.409 31.382 28.738 0.391 0.000 1.322 165 Q HN 0.984 nan 8.270 nan 0.000 0.419 166 V N 0.406 120.572 119.914 0.421 0.000 3.159 166 V HA 0.693 4.813 4.120 -0.001 0.000 0.308 166 V C -1.035 175.247 176.094 0.313 0.000 1.190 166 V CA -1.205 61.289 62.300 0.324 0.000 1.037 166 V CB 2.000 33.978 31.823 0.259 0.000 1.060 166 V HN 0.915 nan 8.190 nan 0.000 0.437 167 M N 3.060 122.825 119.600 0.274 0.000 2.120 167 M HA 0.836 5.315 4.480 -0.001 0.000 0.354 167 M C -0.175 176.302 176.300 0.296 0.000 1.287 167 M CA 0.002 55.460 55.300 0.263 0.000 1.103 167 M CB -0.025 32.751 32.600 0.293 0.000 1.623 167 M HN 1.382 nan 8.290 nan 0.000 0.471 168 A N 4.308 127.279 122.820 0.251 0.000 2.435 168 A HA 0.930 5.249 4.320 -0.001 0.000 0.296 168 A C -1.492 176.261 177.584 0.281 0.000 1.147 168 A CA -0.759 51.409 52.037 0.217 0.000 0.775 168 A CB 1.658 20.706 19.000 0.080 0.000 1.340 168 A HN 0.615 nan 8.150 nan 0.000 0.427 169 V N 0.864 120.936 119.914 0.264 0.000 2.588 169 V HA 0.620 4.739 4.120 -0.001 0.000 0.304 169 V C -0.356 175.754 176.094 0.026 0.000 1.042 169 V CA -0.382 62.082 62.300 0.274 0.000 0.877 169 V CB 1.576 33.673 31.823 0.458 0.000 0.996 169 V HN 1.007 nan 8.190 nan 0.000 0.425 170 E N 3.392 123.527 120.200 -0.108 0.000 2.340 170 E HA 0.859 5.208 4.350 -0.001 0.000 0.273 170 E C -1.255 174.902 176.600 -0.738 0.000 0.891 170 E CA -0.643 55.472 56.400 -0.475 0.000 0.757 170 E CB 2.442 32.087 29.700 -0.092 0.000 1.231 170 E HN 0.928 nan 8.360 nan 0.000 0.439 171 A N 3.184 125.234 122.820 -1.284 0.000 2.589 171 A HA 0.533 4.853 4.320 -0.001 0.000 0.296 171 A C -1.587 175.666 177.584 -0.552 0.000 1.062 171 A CA -0.571 50.884 52.037 -0.970 0.000 0.686 171 A CB 0.438 18.760 19.000 -1.131 0.000 1.282 171 A HN 0.870 nan 8.150 nan 0.000 0.404 172 W N 0.931 122.022 121.300 -0.349 0.000 1.762 172 W HA 0.636 5.295 4.660 -0.001 0.000 0.260 172 W C -0.132 176.343 176.519 -0.074 0.000 0.846 172 W CA 0.129 57.359 57.345 -0.191 0.000 1.326 172 W CB 0.047 29.393 29.460 -0.189 0.000 1.010 172 W HN 1.258 nan 8.180 nan 0.000 0.482 173 S N 0.714 116.241 115.700 -0.288 0.000 2.578 173 S HA 0.572 5.041 4.470 -0.001 0.000 0.285 173 S C 0.014 174.569 174.600 -0.076 0.000 1.126 173 S CA 0.381 58.488 58.200 -0.154 0.000 0.878 173 S CB 0.397 63.447 63.200 -0.250 0.000 1.091 173 S HN 1.591 nan 8.310 nan 0.000 0.450 174 G N 1.868 110.688 108.800 0.033 0.000 2.693 174 G HA2 0.429 4.388 3.960 -0.001 0.000 0.226 174 G HA3 0.429 4.388 3.960 -0.001 0.000 0.226 174 G C -0.080 174.932 174.900 0.188 0.000 1.354 174 G CA -0.192 44.946 45.100 0.063 0.000 0.873 174 G HN 2.020 nan 8.290 nan 0.000 0.562 175 A N -1.142 121.688 122.820 0.017 0.000 2.423 175 A HA 1.203 5.522 4.320 -0.001 0.000 0.304 175 A C 0.548 177.688 177.584 -0.741 0.000 1.104 175 A CA 0.554 52.431 52.037 -0.267 0.000 0.757 175 A CB 1.684 20.566 19.000 -0.197 0.000 1.313 175 A HN 2.773 nan 8.150 nan 0.000 0.423 176 G N -1.054 106.693 108.800 -1.756 0.000 2.490 176 G HA2 0.628 4.587 3.960 -0.001 0.000 0.308 176 G HA3 0.628 4.587 3.960 -0.001 0.000 0.308 176 G C -1.102 172.710 174.900 -1.814 0.000 1.286 176 G CA 0.444 44.494 45.100 -1.751 0.000 0.825 176 G HN 1.607 nan 8.290 nan 0.000 0.479 177 S N -1.703 113.242 115.700 -1.259 0.000 2.550 177 S HA 0.890 5.360 4.470 -0.001 0.000 0.270 177 S C -1.132 173.299 174.600 -0.281 0.000 1.145 177 S CA 0.444 58.253 58.200 -0.652 0.000 0.852 177 S CB 1.494 64.470 63.200 -0.373 0.000 1.119 177 S HN 2.304 nan 8.310 nan 0.000 0.465 178 A N 1.867 124.589 122.820 -0.163 0.000 2.532 178 A HA 0.752 5.072 4.320 -0.001 0.000 0.296 178 A C -0.923 176.634 177.584 -0.044 0.000 1.058 178 A CA -0.444 51.642 52.037 0.082 0.000 0.729 178 A CB 1.554 20.831 19.000 0.462 0.000 1.285 178 A HN 0.919 nan 8.150 nan 0.000 0.396 179 S N 1.059 116.741 115.700 -0.030 0.000 2.557 179 S HA 0.769 5.239 4.470 -0.001 0.000 0.291 179 S C -1.241 173.276 174.600 -0.139 0.000 1.116 179 S CA -0.366 57.789 58.200 -0.076 0.000 0.992 179 S CB 1.177 64.380 63.200 0.005 0.000 1.028 179 S HN 1.355 nan 8.310 nan 0.000 0.484 180 V N 3.846 123.540 119.914 -0.366 0.000 2.760 180 V HA 0.614 4.734 4.120 -0.001 0.000 0.309 180 V C -0.484 175.492 176.094 -0.197 0.000 1.077 180 V CA -0.698 61.398 62.300 -0.340 0.000 0.910 180 V CB 2.322 33.721 31.823 -0.706 0.000 1.008 180 V HN 0.898 nan 8.190 nan 0.000 0.424 181 T N 5.152 119.708 114.554 0.002 0.000 2.824 181 T HA 0.690 5.040 4.350 -0.001 0.000 0.282 181 T C -0.470 174.328 174.700 0.164 0.000 0.993 181 T CA -0.233 61.914 62.100 0.078 0.000 0.967 181 T CB 1.347 70.257 68.868 0.070 0.000 0.960 181 T HN 0.422 nan 8.240 nan 0.000 0.441 182 I N 2.342 123.032 120.570 0.200 0.000 2.339 182 I HA 0.393 4.563 4.170 -0.001 0.000 0.290 182 I C 0.723 176.970 176.117 0.217 0.000 0.994 182 I CA -0.517 60.940 61.300 0.262 0.000 1.191 182 I CB 1.612 39.796 38.000 0.305 0.000 1.343 182 I HN 0.534 nan 8.210 nan 0.000 0.458 183 S N 0.000 115.817 115.700 0.195 0.000 2.498 183 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 183 S CA 0.000 58.288 58.200 0.147 0.000 1.107 183 S CB 0.000 63.259 63.200 0.099 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517