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 1r67_1_A DATA FIRST_RESID 33 DATA SEQUENCE LAFSSWLFNA KGQLLVTRRA LSKKAWPGVW TNSVCGHPQL GESNEDAVIR DATA SEQUENCE RCRYELGVEI TPPESIYPDF RARATDPSGI VENEVCPVFA ARTTSALQIN DATA SEQUENCE DDEVMDYQWC DLADVLHGID ATPWAFSPWM VMQATNREAR KRLSAFTQLK DATA SEQUENCE L 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.993 176.870 0.206 0.000 1.165 33 L CA 0.000 54.908 54.840 0.114 0.000 0.813 33 L CB 0.000 42.117 42.059 0.097 0.000 0.961 34 A N 3.655 126.539 122.820 0.106 0.000 2.515 34 A HA 0.978 5.298 4.320 -0.000 0.000 0.299 34 A C -1.774 175.847 177.584 0.063 0.000 1.179 34 A CA -0.357 51.649 52.037 -0.052 0.000 0.656 34 A CB 1.931 20.735 19.000 -0.328 0.000 1.306 34 A HN 0.855 nan 8.150 nan 0.000 0.459 35 F N -1.417 118.470 119.950 -0.105 0.000 2.643 35 F HA 0.892 5.419 4.527 -0.000 0.000 0.314 35 F C -0.407 175.397 175.800 0.006 0.000 1.096 35 F CA -0.485 57.545 58.000 0.051 0.000 0.953 35 F CB 1.459 40.519 39.000 0.099 0.000 1.345 35 F HN 0.859 nan 8.300 nan 0.000 0.468 36 S N 0.907 116.783 115.700 0.293 0.000 2.569 36 S HA 0.803 5.273 4.470 -0.000 0.000 0.280 36 S C -1.559 173.273 174.600 0.386 0.000 1.111 36 S CA -0.341 57.937 58.200 0.130 0.000 0.887 36 S CB 1.842 65.058 63.200 0.026 0.000 1.095 36 S HN 1.070 nan 8.310 nan 0.000 0.476 37 S N 1.507 117.356 115.700 0.248 0.000 2.540 37 S HA 0.716 5.185 4.470 -0.000 0.000 0.275 37 S C -2.262 172.419 174.600 0.134 0.000 1.123 37 S CA -0.550 57.837 58.200 0.311 0.000 0.907 37 S CB 0.609 63.961 63.200 0.253 0.000 1.081 37 S HN 0.652 nan 8.310 nan 0.000 0.476 38 W N 4.530 125.836 121.300 0.011 0.000 2.361 38 W HA 0.617 5.277 4.660 -0.001 0.000 0.314 38 W C -0.733 175.746 176.519 -0.067 0.000 1.041 38 W CA -0.581 56.719 57.345 -0.075 0.000 1.241 38 W CB 0.750 30.195 29.460 -0.023 0.000 1.279 38 W HN 0.374 nan 8.180 nan 0.000 0.436 39 L N 3.740 124.947 121.223 -0.026 0.000 2.334 39 L HA 0.676 5.016 4.340 -0.000 0.000 0.276 39 L C -0.723 176.120 176.870 -0.045 0.000 1.014 39 L CA -0.971 53.918 54.840 0.082 0.000 0.815 39 L CB 1.062 43.151 42.059 0.051 0.000 1.268 39 L HN 0.152 nan 8.230 nan 0.000 0.428 40 F N 0.373 120.501 119.950 0.296 0.000 2.577 40 F HA 0.418 4.945 4.527 -0.001 0.000 0.318 40 F C 0.272 176.304 175.800 0.386 0.000 1.065 40 F CA -1.001 57.237 58.000 0.397 0.000 0.929 40 F CB 1.526 40.744 39.000 0.362 0.000 1.237 40 F HN 0.507 nan 8.300 nan 0.000 0.468 41 N N 0.791 119.751 118.700 0.433 0.000 2.448 41 N HA 0.450 5.189 4.740 -0.000 0.000 0.274 41 N C 0.611 176.186 175.510 0.108 0.000 1.239 41 N CA -0.191 52.905 53.050 0.076 0.000 0.982 41 N CB 0.166 38.359 38.487 -0.489 0.000 1.199 41 N HN 0.621 nan 8.380 nan 0.000 0.576 42 A N -0.277 122.556 122.820 0.021 0.000 2.019 42 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 42 A C 1.765 179.359 177.584 0.016 0.000 1.164 42 A CA 1.225 53.278 52.037 0.027 0.000 0.644 42 A CB -0.701 18.297 19.000 -0.004 0.000 0.805 42 A HN 0.737 nan 8.150 nan 0.000 0.449 43 K N -1.615 118.776 120.400 -0.014 0.000 2.504 43 K HA 0.127 4.447 4.320 -0.000 0.000 0.195 43 K C 1.152 177.786 176.600 0.058 0.000 1.036 43 K CA 0.555 56.840 56.287 -0.004 0.000 0.984 43 K CB -0.132 32.340 32.500 -0.047 0.000 0.788 43 K HN 0.687 nan 8.250 nan 0.000 0.488 44 G N 1.002 109.884 108.800 0.137 0.000 2.176 44 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.232 44 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.232 44 G C -0.290 174.836 174.900 0.377 0.000 0.986 44 G CA -0.274 44.964 45.100 0.229 0.000 0.643 44 G HN 0.332 nan 8.290 nan 0.000 0.522 45 Q N -0.321 119.664 119.800 0.308 0.000 2.340 45 Q HA 0.605 4.945 4.340 -0.000 0.000 0.249 45 Q C 0.141 176.416 176.000 0.458 0.000 0.957 45 Q CA -0.501 55.512 55.803 0.351 0.000 0.882 45 Q CB 1.740 30.648 28.738 0.284 0.000 1.235 45 Q HN 0.405 nan 8.270 nan 0.000 0.439 46 L N 2.733 124.100 121.223 0.240 0.000 2.312 46 L HA 0.338 4.678 4.340 -0.000 0.000 0.281 46 L C -1.237 175.597 176.870 -0.059 0.000 1.070 46 L CA -0.502 54.227 54.840 -0.185 0.000 0.805 46 L CB 0.922 42.828 42.059 -0.255 0.000 1.174 46 L HN 0.552 nan 8.230 nan 0.000 0.434 47 L N 7.040 128.070 121.223 -0.322 0.000 2.260 47 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 47 L C -0.490 176.156 176.870 -0.373 0.000 1.057 47 L CA -0.240 54.243 54.840 -0.594 0.000 0.811 47 L CB 0.995 42.459 42.059 -0.991 0.000 1.184 47 L HN 0.542 nan 8.230 nan 0.000 0.429 48 V N 2.286 122.074 119.914 -0.210 0.000 2.612 48 V HA 0.936 5.056 4.120 -0.000 0.000 0.301 48 V C 0.098 176.258 176.094 0.109 0.000 1.046 48 V CA 0.218 62.477 62.300 -0.069 0.000 0.946 48 V CB 1.354 33.192 31.823 0.025 0.000 1.003 48 V HN 0.925 nan 8.190 nan 0.000 0.459 49 T N 1.485 116.106 114.554 0.110 0.000 2.906 49 T HA 0.666 5.015 4.350 -0.000 0.000 0.295 49 T C -0.605 174.011 174.700 -0.140 0.000 1.075 49 T CA -0.871 61.244 62.100 0.025 0.000 1.005 49 T CB 2.069 70.872 68.868 -0.109 0.000 1.136 49 T HN 0.986 nan 8.240 nan 0.000 0.498 50 R N 0.737 120.929 120.500 -0.514 0.000 2.343 50 R HA 0.461 4.800 4.340 -0.000 0.000 0.320 50 R C -0.225 175.836 176.300 -0.398 0.000 0.956 50 R CA -0.784 54.828 56.100 -0.812 0.000 0.836 50 R CB 0.979 30.367 30.300 -1.519 0.000 1.151 50 R HN 0.641 nan 8.270 nan 0.000 0.450 51 R N 2.084 122.432 120.500 -0.255 0.000 2.537 51 R HA 0.122 4.462 4.340 -0.000 0.000 0.280 51 R C 0.123 176.349 176.300 -0.124 0.000 1.058 51 R CA 0.067 56.090 56.100 -0.128 0.000 1.057 51 R CB 0.753 31.037 30.300 -0.027 0.000 0.973 51 R HN 0.617 nan 8.270 nan 0.000 0.438 52 A N 3.358 126.126 122.820 -0.086 0.000 2.507 52 A HA -0.026 4.293 4.320 -0.000 0.000 0.235 52 A C 1.435 178.989 177.584 -0.050 0.000 1.070 52 A CA -0.180 51.814 52.037 -0.072 0.000 0.768 52 A CB 0.130 19.102 19.000 -0.047 0.000 1.011 52 A HN 0.889 nan 8.150 nan 0.000 0.502 53 L N 1.595 122.789 121.223 -0.049 0.000 2.261 53 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 53 L C 2.400 179.259 176.870 -0.019 0.000 1.114 53 L CA 1.777 56.597 54.840 -0.034 0.000 0.777 53 L CB -0.416 41.623 42.059 -0.033 0.000 0.910 53 L HN 0.931 nan 8.230 nan 0.000 0.440 54 S N -2.376 113.316 115.700 -0.015 0.000 2.593 54 S HA 0.073 4.543 4.470 -0.000 0.000 0.217 54 S C 0.791 175.394 174.600 0.005 0.000 0.966 54 S CA -0.346 57.851 58.200 -0.006 0.000 0.914 54 S CB -0.069 63.129 63.200 -0.004 0.000 0.776 54 S HN 0.075 nan 8.310 nan 0.000 0.523 55 K N 2.305 122.712 120.400 0.012 0.000 2.436 55 K HA 0.149 4.469 4.320 -0.000 0.000 0.275 55 K C 1.032 177.651 176.600 0.032 0.000 0.999 55 K CA -0.019 56.287 56.287 0.033 0.000 0.980 55 K CB 0.791 33.324 32.500 0.054 0.000 0.919 55 K HN 0.246 nan 8.250 nan 0.000 0.484 56 K N 1.632 122.054 120.400 0.036 0.000 2.057 56 K HA -0.068 4.251 4.320 -0.000 0.000 0.206 56 K C 0.194 176.799 176.600 0.009 0.000 1.050 56 K CA 1.264 57.561 56.287 0.017 0.000 0.935 56 K CB 0.118 32.629 32.500 0.019 0.000 0.715 56 K HN 0.608 nan 8.250 nan 0.000 0.439 57 A N -0.263 122.603 122.820 0.076 0.000 2.317 57 A HA 0.403 4.723 4.320 -0.000 0.000 0.327 57 A C -0.780 176.975 177.584 0.286 0.000 1.178 57 A CA -0.452 51.645 52.037 0.100 0.000 0.817 57 A CB 0.083 19.260 19.000 0.295 0.000 1.189 57 A HN 0.453 nan 8.150 nan 0.000 0.489 58 W N 0.740 122.094 121.300 0.089 0.000 6.719 58 W HA -0.124 4.536 4.660 -0.000 0.000 0.406 58 W C -2.183 174.354 176.519 0.029 0.000 1.551 58 W CA 0.505 57.898 57.345 0.079 0.000 1.103 58 W CB -2.075 27.471 29.460 0.144 0.000 2.735 58 W HN 0.541 nan 8.180 nan 0.000 1.586 59 P HA 0.225 nan 4.420 nan 0.000 0.271 59 P C 1.020 178.338 177.300 0.031 0.000 1.216 59 P CA 1.709 64.841 63.100 0.054 0.000 0.776 59 P CB 0.951 32.656 31.700 0.010 0.000 0.881 60 G N 0.949 109.732 108.800 -0.029 0.000 2.162 60 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.260 60 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.260 60 G C -0.084 174.751 174.900 -0.109 0.000 0.976 60 G CA -0.009 45.043 45.100 -0.081 0.000 0.655 60 G HN 0.540 nan 8.290 nan 0.000 0.533 61 V N 0.108 119.995 119.914 -0.046 0.000 2.483 61 V HA 0.626 4.746 4.120 -0.000 0.000 0.295 61 V C 0.448 176.502 176.094 -0.067 0.000 1.035 61 V CA -0.958 61.358 62.300 0.026 0.000 0.896 61 V CB 1.227 33.184 31.823 0.223 0.000 0.986 61 V HN 0.292 nan 8.190 nan 0.000 0.447 62 W N 2.851 124.169 121.300 0.030 0.000 2.216 62 W HA 0.529 5.189 4.660 -0.001 0.000 0.326 62 W C 0.733 177.306 176.519 0.090 0.000 1.319 62 W CA 0.655 58.026 57.345 0.044 0.000 1.213 62 W CB 1.019 30.500 29.460 0.034 0.000 1.171 62 W HN 0.650 nan 8.180 nan 0.000 0.557 63 T N 2.279 116.990 114.554 0.261 0.000 2.711 63 T HA 0.184 4.534 4.350 -0.000 0.000 0.302 63 T C -0.284 174.308 174.700 -0.180 0.000 1.373 63 T CA -0.998 61.123 62.100 0.035 0.000 1.000 63 T CB 0.412 69.260 68.868 -0.034 0.000 1.483 63 T HN 0.497 nan 8.240 nan 0.000 0.499 64 N N 1.113 119.529 118.700 -0.474 0.000 2.294 64 N HA 0.123 4.863 4.740 -0.000 0.000 0.248 64 N C 1.046 176.224 175.510 -0.552 0.000 1.300 64 N CA -0.012 52.512 53.050 -0.876 0.000 0.925 64 N CB 0.261 37.658 38.487 -1.817 0.000 1.188 64 N HN 0.497 nan 8.380 nan 0.000 0.512 65 S N -0.760 114.616 115.700 -0.540 0.000 2.351 65 S HA -0.076 4.394 4.470 -0.000 0.000 0.220 65 S C 0.923 175.383 174.600 -0.234 0.000 1.035 65 S CA 0.906 58.909 58.200 -0.328 0.000 1.031 65 S CB -0.175 62.865 63.200 -0.267 0.000 0.928 65 S HN 0.558 nan 8.310 nan 0.000 0.433 66 V N 0.269 120.065 119.914 -0.197 0.000 3.012 66 V HA 0.652 4.771 4.120 -0.000 0.000 0.307 66 V C -1.293 174.696 176.094 -0.175 0.000 1.166 66 V CA -0.775 61.451 62.300 -0.123 0.000 0.974 66 V CB 1.704 33.531 31.823 0.007 0.000 1.040 66 V HN 0.683 nan 8.190 nan 0.000 0.428 67 C N 2.992 122.115 119.300 -0.295 0.000 3.241 67 C HA 1.108 5.567 4.460 -0.000 0.000 0.312 67 C C 0.132 174.600 174.990 -0.869 0.000 1.350 67 C CA 0.204 58.848 59.018 -0.623 0.000 1.415 67 C CB 0.953 28.353 27.740 -0.566 0.000 1.770 67 C HN 1.971 nan 8.230 nan 0.000 0.466 68 G N 0.149 108.024 108.800 -1.542 0.000 2.364 68 G HA2 0.616 4.576 3.960 -0.000 0.000 0.286 68 G HA3 0.616 4.576 3.960 -0.000 0.000 0.286 68 G C -2.258 171.890 174.900 -1.252 0.000 1.241 68 G CA -0.640 43.778 45.100 -1.137 0.000 0.887 68 G HN 1.049 nan 8.290 nan 0.000 0.484 69 H N 0.769 119.778 119.070 -0.103 0.000 2.759 69 H HA 0.565 5.121 4.556 -0.000 0.000 0.354 69 H C -2.371 173.092 175.328 0.226 0.000 1.074 69 H CA -1.250 54.842 56.048 0.074 0.000 1.226 69 H CB 2.405 32.156 29.762 -0.019 0.000 1.648 69 H HN 0.443 nan 8.280 nan 0.000 0.529 70 P HA 0.057 nan 4.420 nan 0.000 0.272 70 P C -0.532 176.828 177.300 0.099 0.000 1.230 70 P CA -0.396 62.800 63.100 0.160 0.000 0.788 70 P CB 1.307 33.074 31.700 0.111 0.000 0.949 71 Q N 0.286 120.110 119.800 0.039 0.000 2.185 71 Q HA 0.354 4.694 4.340 -0.000 0.000 0.225 71 Q C -0.031 175.977 176.000 0.013 0.000 0.983 71 Q CA -1.043 54.772 55.803 0.020 0.000 0.950 71 Q CB 0.442 29.178 28.738 -0.003 0.000 1.176 71 Q HN 0.392 nan 8.270 nan 0.000 0.510 72 L N 1.085 122.311 121.223 0.005 0.000 2.559 72 L HA 0.076 4.416 4.340 -0.000 0.000 0.274 72 L C 0.599 177.469 176.870 -0.001 0.000 1.205 72 L CA 2.053 56.895 54.840 0.004 0.000 0.907 72 L CB -0.908 41.151 42.059 -0.001 0.000 1.153 72 L HN 0.950 nan 8.230 nan 0.000 0.490 73 G N 3.468 112.269 108.800 0.002 0.000 2.162 73 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.260 73 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.260 73 G C 0.262 175.156 174.900 -0.009 0.000 0.976 73 G CA 0.641 45.739 45.100 -0.002 0.000 0.655 73 G HN 0.886 nan 8.290 nan 0.000 0.533 74 E N 0.948 121.141 120.200 -0.012 0.000 2.216 74 E HA 0.581 4.930 4.350 -0.000 0.000 0.279 74 E C 0.956 177.534 176.600 -0.037 0.000 0.997 74 E CA -0.014 56.368 56.400 -0.031 0.000 0.817 74 E CB 0.839 30.515 29.700 -0.039 0.000 1.096 74 E HN 0.459 nan 8.360 nan 0.000 0.393 75 S N 2.924 118.591 115.700 -0.055 0.000 2.593 75 S HA 0.064 4.533 4.470 -0.000 0.000 0.269 75 S C 0.679 175.203 174.600 -0.126 0.000 1.334 75 S CA -0.034 58.129 58.200 -0.061 0.000 1.015 75 S CB 0.963 64.127 63.200 -0.060 0.000 0.912 75 S HN 0.701 nan 8.310 nan 0.000 0.541 76 N N 1.172 119.806 118.700 -0.110 0.000 2.120 76 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 76 N C 1.540 176.709 175.510 -0.568 0.000 1.024 76 N CA 1.521 54.431 53.050 -0.234 0.000 0.852 76 N CB -0.237 38.269 38.487 0.031 0.000 1.003 76 N HN 0.713 nan 8.380 nan 0.000 0.424 77 E N 0.906 120.827 120.200 -0.464 0.000 2.049 77 E HA -0.193 4.156 4.350 -0.000 0.000 0.198 77 E C 1.295 177.652 176.600 -0.405 0.000 1.007 77 E CA 1.268 57.370 56.400 -0.495 0.000 0.809 77 E CB -0.180 29.382 29.700 -0.231 0.000 0.749 77 E HN 0.318 nan 8.360 nan 0.000 0.450 78 D N -0.262 119.972 120.400 -0.277 0.000 2.178 78 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 78 D C 1.774 177.901 176.300 -0.288 0.000 0.980 78 D CA 1.322 55.189 54.000 -0.222 0.000 0.842 78 D CB -0.314 40.403 40.800 -0.139 0.000 0.948 78 D HN 0.224 nan 8.370 nan 0.000 0.472 79 A N 0.502 123.081 122.820 -0.402 0.000 1.930 79 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 79 A C 2.512 179.620 177.584 -0.794 0.000 1.175 79 A CA 1.025 52.756 52.037 -0.510 0.000 0.627 79 A CB -0.662 18.005 19.000 -0.555 0.000 0.815 79 A HN 0.137 nan 8.150 nan 0.000 0.443 80 V N 0.237 119.537 119.914 -1.023 0.000 2.261 80 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 80 V C 2.430 178.325 176.094 -0.332 0.000 1.047 80 V CA 2.129 63.943 62.300 -0.809 0.000 1.015 80 V CB -0.699 30.710 31.823 -0.690 0.000 0.642 80 V HN 0.581 nan 8.190 nan 0.000 0.446 81 I N -0.190 120.214 120.570 -0.277 0.000 2.163 81 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 81 I C 2.765 178.831 176.117 -0.085 0.000 1.085 81 I CA 2.177 63.394 61.300 -0.138 0.000 1.347 81 I CB -0.447 37.480 38.000 -0.120 0.000 1.044 81 I HN 0.270 nan 8.210 nan 0.000 0.408 82 R N 0.658 121.094 120.500 -0.107 0.000 2.083 82 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 82 R C 2.455 178.775 176.300 0.033 0.000 1.137 82 R CA 1.461 57.537 56.100 -0.039 0.000 0.951 82 R CB -0.115 30.146 30.300 -0.065 0.000 0.851 82 R HN 0.102 nan 8.270 nan 0.000 0.434 83 R N 0.328 120.853 120.500 0.042 0.000 2.115 83 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 83 R C 2.223 178.609 176.300 0.142 0.000 1.100 83 R CA 1.031 57.230 56.100 0.165 0.000 0.980 83 R CB -1.211 29.285 30.300 0.327 0.000 0.875 83 R HN 0.376 nan 8.270 nan 0.000 0.445 84 C N -0.103 119.240 119.300 0.071 0.000 2.425 84 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 84 C C 2.591 177.602 174.990 0.035 0.000 1.280 84 C CA 0.498 59.539 59.018 0.040 0.000 1.744 84 C CB -0.655 27.095 27.740 0.017 0.000 1.989 84 C HN 0.468 nan 8.230 nan 0.000 0.491 85 R N -0.844 119.686 120.500 0.049 0.000 2.081 85 R HA -0.147 4.192 4.340 -0.000 0.000 0.235 85 R C 2.193 178.530 176.300 0.061 0.000 1.131 85 R CA 1.732 57.860 56.100 0.046 0.000 0.960 85 R CB -0.520 29.810 30.300 0.051 0.000 0.856 85 R HN 0.657 nan 8.270 nan 0.000 0.436 86 Y N 1.744 122.038 120.300 -0.011 0.000 2.153 86 Y HA -0.127 4.422 4.550 -0.000 0.000 0.289 86 Y C 1.803 177.693 175.900 -0.016 0.000 1.127 86 Y CA 1.552 59.648 58.100 -0.008 0.000 1.131 86 Y CB 0.157 38.620 38.460 0.005 0.000 0.995 86 Y HN 0.007 nan 8.280 nan 0.000 0.505 87 E N -0.642 119.580 120.200 0.037 0.000 2.250 87 E HA 0.040 4.390 4.350 -0.000 0.000 0.192 87 E C 1.257 177.788 176.600 -0.116 0.000 0.986 87 E CA 0.860 57.218 56.400 -0.070 0.000 0.849 87 E CB 0.232 29.949 29.700 0.028 0.000 0.797 87 E HN 0.441 nan 8.360 nan 0.000 0.482 88 L N -0.839 120.330 121.223 -0.090 0.000 3.086 88 L HA 0.303 4.643 4.340 -0.000 0.000 0.274 88 L C 0.988 177.805 176.870 -0.088 0.000 1.184 88 L CA -0.063 54.707 54.840 -0.117 0.000 1.002 88 L CB 0.954 42.937 42.059 -0.126 0.000 1.383 88 L HN 0.161 nan 8.230 nan 0.000 0.582 89 G N 1.579 110.339 108.800 -0.067 0.000 2.296 89 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.282 89 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.282 89 G C -0.028 174.862 174.900 -0.016 0.000 1.014 89 G CA 0.833 45.907 45.100 -0.042 0.000 0.812 89 G HN 0.219 nan 8.290 nan 0.000 0.508 90 V N -0.467 119.442 119.914 -0.008 0.000 2.815 90 V HA 0.685 4.804 4.120 -0.000 0.000 0.314 90 V C -0.196 175.913 176.094 0.025 0.000 1.064 90 V CA -1.111 61.198 62.300 0.016 0.000 0.952 90 V CB 1.859 33.696 31.823 0.024 0.000 1.020 90 V HN 0.284 nan 8.190 nan 0.000 0.439 91 E N 5.147 125.368 120.200 0.035 0.000 2.277 91 E HA 0.524 4.873 4.350 -0.000 0.000 0.274 91 E C -0.539 176.093 176.600 0.054 0.000 1.022 91 E CA -0.199 56.222 56.400 0.035 0.000 0.853 91 E CB 2.181 31.899 29.700 0.030 0.000 1.086 91 E HN 0.726 nan 8.360 nan 0.000 0.397 92 I N -2.604 117.997 120.570 0.051 0.000 3.074 92 I HA 0.497 4.667 4.170 -0.000 0.000 0.310 92 I C 0.231 176.391 176.117 0.071 0.000 1.153 92 I CA -1.067 60.278 61.300 0.076 0.000 0.993 92 I CB 2.076 40.121 38.000 0.075 0.000 1.237 92 I HN 0.347 nan 8.210 nan 0.000 0.443 93 T N -0.038 114.579 114.554 0.106 0.000 2.788 93 T HA 0.418 4.768 4.350 -0.000 0.000 0.287 93 T C -2.548 172.209 174.700 0.095 0.000 1.007 93 T CA -1.405 60.755 62.100 0.101 0.000 1.005 93 T CB 0.127 69.075 68.868 0.133 0.000 1.012 93 T HN 0.493 nan 8.240 nan 0.000 0.530 94 P HA 0.200 nan 4.420 nan 0.000 0.262 94 P C -2.335 175.034 177.300 0.115 0.000 1.199 94 P CA -0.770 62.371 63.100 0.068 0.000 0.763 94 P CB -0.656 31.081 31.700 0.062 0.000 0.790 95 P HA 0.007 nan 4.420 nan 0.000 0.264 95 P C -0.161 177.304 177.300 0.276 0.000 1.193 95 P CA 0.344 63.530 63.100 0.144 0.000 0.763 95 P CB 0.459 32.126 31.700 -0.054 0.000 0.810 96 E N 2.036 122.438 120.200 0.337 0.000 2.216 96 E HA 0.239 4.589 4.350 -0.000 0.000 0.279 96 E C -0.533 176.236 176.600 0.281 0.000 0.997 96 E CA -0.662 55.926 56.400 0.313 0.000 0.817 96 E CB 0.722 30.638 29.700 0.361 0.000 1.096 96 E HN 0.270 nan 8.360 nan 0.000 0.393 97 S N 4.588 120.377 115.700 0.149 0.000 2.448 97 S HA 0.156 4.626 4.470 -0.000 0.000 0.279 97 S C 0.855 175.385 174.600 -0.117 0.000 1.195 97 S CA -0.462 57.629 58.200 -0.180 0.000 1.051 97 S CB -0.006 63.109 63.200 -0.140 0.000 0.948 97 S HN 0.578 nan 8.310 nan 0.000 0.493 98 I N 2.415 122.885 120.570 -0.167 0.000 4.323 98 I HA 0.478 4.648 4.170 -0.000 0.000 0.328 98 I C -0.421 175.689 176.117 -0.011 0.000 1.310 98 I CA -0.316 60.938 61.300 -0.077 0.000 1.186 98 I CB 0.496 38.436 38.000 -0.100 0.000 1.130 98 I HN 0.582 nan 8.210 nan 0.000 0.411 99 Y N 3.977 124.157 120.300 -0.199 0.000 2.583 99 Y HA 0.451 5.000 4.550 -0.000 0.000 0.303 99 Y C -2.558 173.296 175.900 -0.077 0.000 1.108 99 Y CA -3.160 54.876 58.100 -0.108 0.000 1.252 99 Y CB 0.537 38.937 38.460 -0.101 0.000 1.114 99 Y HN -0.060 nan 8.280 nan 0.000 0.594 100 P HA -0.081 nan 4.420 nan 0.000 0.221 100 P C 0.574 177.872 177.300 -0.004 0.000 1.150 100 P CA 1.457 64.540 63.100 -0.029 0.000 0.800 100 P CB 0.386 32.084 31.700 -0.004 0.000 0.787 101 D N -1.345 119.092 120.400 0.061 0.000 2.328 101 D HA -0.033 4.606 4.640 -0.000 0.000 0.221 101 D C 0.270 176.500 176.300 -0.117 0.000 1.072 101 D CA -0.662 53.355 54.000 0.029 0.000 0.850 101 D CB -1.079 39.800 40.800 0.132 0.000 0.922 101 D HN 0.112 nan 8.370 nan 0.000 0.516 102 F N 2.329 121.934 119.950 -0.576 0.000 2.495 102 F HA 0.341 4.868 4.527 -0.000 0.000 0.365 102 F C 0.287 175.923 175.800 -0.273 0.000 1.090 102 F CA -0.496 57.059 58.000 -0.742 0.000 1.235 102 F CB 0.597 38.831 39.000 -1.276 0.000 1.119 102 F HN -0.215 nan 8.300 nan 0.000 0.562 103 R N 5.116 125.034 120.500 -0.971 0.000 2.508 103 R HA 0.711 5.050 4.340 -0.000 0.000 0.283 103 R C -2.115 173.777 176.300 -0.679 0.000 1.120 103 R CA -0.487 55.218 56.100 -0.657 0.000 0.958 103 R CB 1.283 31.417 30.300 -0.277 0.000 1.215 103 R HN 0.875 nan 8.270 nan 0.000 0.427 104 A N 3.079 125.615 122.820 -0.473 0.000 2.593 104 A HA 0.769 5.089 4.320 -0.000 0.000 0.290 104 A C -1.652 175.991 177.584 0.099 0.000 1.126 104 A CA -0.969 50.961 52.037 -0.179 0.000 0.695 104 A CB 1.566 20.472 19.000 -0.156 0.000 1.290 104 A HN 0.733 nan 8.150 nan 0.000 0.414 105 R N -0.174 120.361 120.500 0.059 0.000 2.562 105 R HA 0.928 5.268 4.340 -0.000 0.000 0.298 105 R C -0.623 175.657 176.300 -0.034 0.000 0.961 105 R CA -0.132 56.030 56.100 0.103 0.000 0.881 105 R CB 0.910 31.255 30.300 0.073 0.000 1.159 105 R HN 1.787 nan 8.270 nan 0.000 0.450 106 A N 0.980 123.782 122.820 -0.031 0.000 2.594 106 A HA 0.759 5.078 4.320 -0.000 0.000 0.295 106 A C -1.204 176.515 177.584 0.225 0.000 1.071 106 A CA -0.784 51.184 52.037 -0.115 0.000 0.685 106 A CB 1.977 20.543 19.000 -0.723 0.000 1.285 106 A HN 0.726 nan 8.150 nan 0.000 0.405 107 T N 1.901 116.575 114.554 0.199 0.000 2.807 107 T HA 0.524 4.874 4.350 -0.000 0.000 0.279 107 T C -0.593 174.122 174.700 0.026 0.000 0.993 107 T CA -0.447 61.710 62.100 0.096 0.000 0.970 107 T CB 1.289 70.175 68.868 0.030 0.000 0.950 107 T HN 0.811 nan 8.240 nan 0.000 0.441 108 D N 2.678 122.797 120.400 -0.468 0.000 2.387 108 D HA 0.235 4.875 4.640 -0.000 0.000 0.251 108 D C -1.838 174.189 176.300 -0.456 0.000 1.141 108 D CA -2.123 51.258 54.000 -1.032 0.000 0.987 108 D CB 1.184 40.785 40.800 -1.998 0.000 1.116 108 D HN 0.092 nan 8.370 nan 0.000 0.491 109 P HA -0.067 nan 4.420 nan 0.000 0.223 109 P C 0.977 178.187 177.300 -0.151 0.000 1.144 109 P CA 1.130 64.135 63.100 -0.158 0.000 0.783 109 P CB 0.197 31.838 31.700 -0.098 0.000 0.771 110 S N -1.756 113.819 115.700 -0.209 0.000 2.540 110 S HA 0.332 4.802 4.470 -0.000 0.000 0.218 110 S C 1.467 175.985 174.600 -0.137 0.000 0.977 110 S CA 0.433 58.544 58.200 -0.148 0.000 0.918 110 S CB -0.915 62.199 63.200 -0.143 0.000 0.806 110 S HN 0.246 nan 8.310 nan 0.000 0.496 111 G N 1.172 109.875 108.800 -0.162 0.000 2.175 111 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.244 111 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.244 111 G C 0.044 174.871 174.900 -0.121 0.000 0.982 111 G CA 0.051 45.081 45.100 -0.116 0.000 0.641 111 G HN 0.569 nan 8.290 nan 0.000 0.527 112 I N 1.459 121.918 120.570 -0.185 0.000 2.741 112 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 112 I C 1.018 177.089 176.117 -0.075 0.000 1.192 112 I CA -0.005 61.214 61.300 -0.135 0.000 1.426 112 I CB 0.770 38.669 38.000 -0.169 0.000 1.367 112 I HN -0.059 nan 8.210 nan 0.000 0.563 113 V N 6.214 126.139 119.914 0.017 0.000 2.567 113 V HA 0.349 4.468 4.120 -0.000 0.000 0.289 113 V C 0.011 176.225 176.094 0.199 0.000 1.049 113 V CA -0.437 61.920 62.300 0.095 0.000 0.969 113 V CB 1.461 33.325 31.823 0.069 0.000 0.995 113 V HN 0.706 nan 8.190 nan 0.000 0.471 114 E N 3.117 123.526 120.200 0.349 0.000 2.260 114 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 114 E C -0.966 175.904 176.600 0.450 0.000 0.887 114 E CA -0.370 56.304 56.400 0.458 0.000 0.777 114 E CB 1.532 31.689 29.700 0.762 0.000 1.205 114 E HN 0.758 nan 8.360 nan 0.000 0.414 115 N N 3.613 122.475 118.700 0.270 0.000 2.483 115 N HA 0.205 4.944 4.740 -0.000 0.000 0.267 115 N C -1.358 174.231 175.510 0.133 0.000 0.998 115 N CA -0.307 52.858 53.050 0.191 0.000 0.918 115 N CB 0.772 39.324 38.487 0.108 0.000 1.215 115 N HN 0.354 nan 8.380 nan 0.000 0.500 116 E N 1.904 122.171 120.200 0.111 0.000 2.340 116 E HA 0.221 4.571 4.350 -0.000 0.000 0.273 116 E C -0.800 175.764 176.600 -0.060 0.000 0.891 116 E CA -0.787 55.621 56.400 0.014 0.000 0.757 116 E CB 2.751 32.402 29.700 -0.081 0.000 1.231 116 E HN 0.214 nan 8.360 nan 0.000 0.439 117 V N 1.533 121.423 119.914 -0.040 0.000 2.387 117 V HA 0.093 4.213 4.120 -0.000 0.000 0.260 117 V C 0.213 176.285 176.094 -0.037 0.000 1.054 117 V CA -0.403 61.867 62.300 -0.051 0.000 0.967 117 V CB 0.328 32.151 31.823 -0.000 0.000 1.036 117 V HN 0.715 nan 8.190 nan 0.000 0.481 118 C N 8.929 128.194 119.300 -0.059 0.000 3.287 118 C HA 0.479 4.939 4.460 -0.000 0.000 0.260 118 C C -2.506 172.578 174.990 0.156 0.000 1.133 118 C CA -1.948 57.102 59.018 0.054 0.000 1.402 118 C CB 0.536 28.297 27.740 0.036 0.000 1.832 118 C HN 0.712 nan 8.230 nan 0.000 0.509 119 P HA 0.185 nan 4.420 nan 0.000 0.268 119 P C -0.411 176.918 177.300 0.048 0.000 1.205 119 P CA 0.550 63.670 63.100 0.033 0.000 0.771 119 P CB 0.902 32.633 31.700 0.051 0.000 0.858 120 V N 3.903 123.729 119.914 -0.147 0.000 2.483 120 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 120 V C 0.078 175.956 176.094 -0.359 0.000 1.035 120 V CA -0.242 62.037 62.300 -0.034 0.000 0.896 120 V CB 0.671 32.532 31.823 0.063 0.000 0.986 120 V HN 0.370 nan 8.190 nan 0.000 0.447 121 F N 1.386 121.435 119.950 0.165 0.000 2.611 121 F HA 0.878 5.405 4.527 -0.000 0.000 0.324 121 F C 0.300 176.143 175.800 0.071 0.000 1.061 121 F CA -0.708 57.352 58.000 0.101 0.000 0.954 121 F CB 2.099 41.151 39.000 0.088 0.000 1.301 121 F HN 0.603 nan 8.300 nan 0.000 0.482 122 A N 0.831 123.717 122.820 0.109 0.000 2.435 122 A HA 0.992 5.312 4.320 -0.000 0.000 0.304 122 A C -1.377 176.090 177.584 -0.195 0.000 1.064 122 A CA -0.317 51.592 52.037 -0.213 0.000 0.727 122 A CB 1.487 19.954 19.000 -0.888 0.000 1.284 122 A HN 1.242 nan 8.150 nan 0.000 0.415 123 A N 1.345 124.130 122.820 -0.059 0.000 2.588 123 A HA 0.858 5.178 4.320 -0.000 0.000 0.290 123 A C -0.938 176.881 177.584 0.392 0.000 1.136 123 A CA -0.786 51.386 52.037 0.226 0.000 0.681 123 A CB 1.174 20.286 19.000 0.187 0.000 1.282 123 A HN 0.759 nan 8.150 nan 0.000 0.421 124 R N 0.690 121.440 120.500 0.416 0.000 2.532 124 R HA 0.559 4.899 4.340 -0.000 0.000 0.295 124 R C -0.301 176.150 176.300 0.252 0.000 0.968 124 R CA -0.203 56.123 56.100 0.375 0.000 0.916 124 R CB 1.691 32.179 30.300 0.312 0.000 1.124 124 R HN 0.924 nan 8.270 nan 0.000 0.463 125 T N -1.539 113.167 114.554 0.254 0.000 2.918 125 T HA 0.099 4.449 4.350 -0.000 0.000 0.302 125 T C 1.147 175.923 174.700 0.126 0.000 1.045 125 T CA -0.368 61.845 62.100 0.189 0.000 1.114 125 T CB 1.134 70.152 68.868 0.251 0.000 0.965 125 T HN 0.738 nan 8.240 nan 0.000 0.540 126 T N -2.179 112.429 114.554 0.091 0.000 3.091 126 T HA 0.414 4.764 4.350 -0.000 0.000 0.277 126 T C 0.507 175.234 174.700 0.044 0.000 0.996 126 T CA 0.021 62.157 62.100 0.059 0.000 0.897 126 T CB -0.278 68.620 68.868 0.051 0.000 1.109 126 T HN 0.993 nan 8.240 nan 0.000 0.534 127 S N 0.232 115.964 115.700 0.054 0.000 2.656 127 S HA 0.831 5.301 4.470 -0.000 0.000 0.273 127 S C -0.525 174.110 174.600 0.058 0.000 1.168 127 S CA -0.760 57.466 58.200 0.043 0.000 0.817 127 S CB 1.101 64.321 63.200 0.034 0.000 1.146 127 S HN 0.636 nan 8.310 nan 0.000 0.475 128 A N 0.869 123.718 122.820 0.050 0.000 2.407 128 A HA 0.585 4.905 4.320 -0.000 0.000 0.248 128 A C 0.288 177.911 177.584 0.065 0.000 1.082 128 A CA -0.630 51.448 52.037 0.069 0.000 0.785 128 A CB -0.462 18.572 19.000 0.057 0.000 1.020 128 A HN 0.807 nan 8.150 nan 0.000 0.489 129 L N 1.125 122.395 121.223 0.079 0.000 2.485 129 L HA 0.147 4.487 4.340 -0.000 0.000 0.275 129 L C 0.800 177.659 176.870 -0.017 0.000 1.207 129 L CA 0.408 55.238 54.840 -0.017 0.000 0.855 129 L CB 0.233 42.190 42.059 -0.170 0.000 1.114 129 L HN 0.839 nan 8.230 nan 0.000 0.485 130 Q N 3.741 123.515 119.800 -0.044 0.000 2.337 130 Q HA 0.338 4.678 4.340 -0.000 0.000 0.264 130 Q C -1.101 174.860 176.000 -0.066 0.000 1.007 130 Q CA -0.737 55.047 55.803 -0.033 0.000 0.727 130 Q CB 1.299 30.023 28.738 -0.023 0.000 1.256 130 Q HN 0.448 nan 8.270 nan 0.000 0.467 131 I N 3.323 123.861 120.570 -0.053 0.000 2.496 131 I HA 0.102 4.272 4.170 -0.000 0.000 0.285 131 I C 0.371 176.439 176.117 -0.082 0.000 1.080 131 I CA -0.145 61.112 61.300 -0.072 0.000 1.404 131 I CB 0.675 38.673 38.000 -0.004 0.000 1.403 131 I HN 0.636 nan 8.210 nan 0.000 0.539 132 N N 5.837 124.462 118.700 -0.124 0.000 2.415 132 N HA 0.010 4.750 4.740 -0.000 0.000 0.246 132 N C 0.549 175.996 175.510 -0.105 0.000 1.078 132 N CA -0.326 52.631 53.050 -0.155 0.000 0.942 132 N CB 0.623 38.942 38.487 -0.280 0.000 1.140 132 N HN 0.435 nan 8.380 nan 0.000 0.501 133 D N 1.857 122.214 120.400 -0.072 0.000 2.363 133 D HA -0.074 4.565 4.640 -0.000 0.000 0.226 133 D C 0.177 176.448 176.300 -0.048 0.000 1.020 133 D CA 0.395 54.365 54.000 -0.050 0.000 0.892 133 D CB 0.171 40.952 40.800 -0.032 0.000 0.900 133 D HN 0.359 nan 8.370 nan 0.000 0.531 134 D N 0.508 120.876 120.400 -0.054 0.000 2.269 134 D HA -0.080 4.560 4.640 -0.000 0.000 0.208 134 D C 1.428 177.718 176.300 -0.017 0.000 0.963 134 D CA 0.741 54.724 54.000 -0.028 0.000 0.864 134 D CB 0.320 41.112 40.800 -0.013 0.000 0.936 134 D HN 0.372 nan 8.370 nan 0.000 0.505 135 E N -0.295 119.881 120.200 -0.039 0.000 2.332 135 E HA 0.126 4.476 4.350 -0.000 0.000 0.202 135 E C 0.245 176.813 176.600 -0.054 0.000 0.877 135 E CA 0.240 56.626 56.400 -0.024 0.000 0.979 135 E CB 1.604 31.299 29.700 -0.007 0.000 0.969 135 E HN -0.013 nan 8.360 nan 0.000 0.495 136 V N 3.327 123.199 119.914 -0.070 0.000 2.531 136 V HA 0.212 4.332 4.120 -0.000 0.000 0.301 136 V C 0.737 176.784 176.094 -0.079 0.000 1.034 136 V CA -0.273 61.975 62.300 -0.088 0.000 0.865 136 V CB 1.615 33.389 31.823 -0.081 0.000 0.995 136 V HN 0.190 nan 8.190 nan 0.000 0.424 137 M N 0.522 120.047 119.600 -0.126 0.000 2.382 137 M HA 0.550 5.030 4.480 -0.000 0.000 0.247 137 M C -0.130 176.101 176.300 -0.115 0.000 1.104 137 M CA 0.670 55.903 55.300 -0.111 0.000 1.030 137 M CB 0.698 33.218 32.600 -0.133 0.000 1.424 137 M HN 0.544 nan 8.290 nan 0.000 0.486 138 D N 0.096 120.408 120.400 -0.147 0.000 2.742 138 D HA 0.395 5.035 4.640 -0.000 0.000 0.262 138 D C -1.973 174.326 176.300 -0.001 0.000 1.240 138 D CA -0.221 53.712 54.000 -0.111 0.000 0.752 138 D CB 1.675 42.362 40.800 -0.188 0.000 1.290 138 D HN 0.283 nan 8.370 nan 0.000 0.420 139 Y N -0.528 119.810 120.300 0.063 0.000 2.689 139 Y HA 0.715 5.265 4.550 -0.000 0.000 0.333 139 Y C -1.696 174.292 175.900 0.148 0.000 1.208 139 Y CA -0.904 57.252 58.100 0.093 0.000 1.055 139 Y CB 1.234 39.613 38.460 -0.135 0.000 1.304 139 Y HN 0.284 nan 8.280 nan 0.000 0.455 140 Q N 0.832 120.743 119.800 0.185 0.000 2.309 140 Q HA 0.448 4.787 4.340 -0.000 0.000 0.273 140 Q C -2.510 173.488 176.000 -0.003 0.000 1.040 140 Q CA -0.451 55.368 55.803 0.027 0.000 0.834 140 Q CB 1.720 30.434 28.738 -0.040 0.000 1.345 140 Q HN 0.739 nan 8.270 nan 0.000 0.414 141 W N 3.424 124.815 121.300 0.151 0.000 2.322 141 W HA 0.607 5.267 4.660 0.000 0.000 0.307 141 W C -0.543 176.004 176.519 0.046 0.000 1.220 141 W CA -0.248 57.159 57.345 0.104 0.000 1.210 141 W CB 1.031 30.563 29.460 0.119 0.000 1.223 141 W HN 0.553 nan 8.180 nan 0.000 0.511 142 C N 1.959 121.416 119.300 0.261 0.000 3.080 142 C HA 0.339 4.798 4.460 -0.000 0.000 0.307 142 C C -0.472 174.603 174.990 0.141 0.000 1.311 142 C CA -1.057 58.044 59.018 0.138 0.000 1.533 142 C CB 1.807 29.574 27.740 0.045 0.000 1.970 142 C HN 0.440 nan 8.230 nan 0.000 0.467 143 D N 1.557 122.013 120.400 0.094 0.000 2.348 143 D HA 0.173 4.813 4.640 -0.000 0.000 0.253 143 D C 0.864 177.202 176.300 0.063 0.000 1.161 143 D CA -0.204 53.848 54.000 0.086 0.000 0.876 143 D CB 1.060 41.892 40.800 0.053 0.000 1.160 143 D HN 0.470 nan 8.370 nan 0.000 0.459 144 L N 4.078 125.367 121.223 0.110 0.000 2.043 144 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 144 L C 2.019 178.865 176.870 -0.041 0.000 1.075 144 L CA 2.131 57.027 54.840 0.093 0.000 0.752 144 L CB -0.662 41.518 42.059 0.202 0.000 0.891 144 L HN 0.489 nan 8.230 nan 0.000 0.432 145 A N -0.898 121.869 122.820 -0.090 0.000 1.940 145 A HA -0.225 4.094 4.320 -0.000 0.000 0.219 145 A C 1.985 179.298 177.584 -0.452 0.000 1.176 145 A CA 1.882 53.743 52.037 -0.293 0.000 0.631 145 A CB -0.815 18.048 19.000 -0.227 0.000 0.814 145 A HN 0.587 nan 8.150 nan 0.000 0.446 146 D N -0.137 120.153 120.400 -0.183 0.000 2.117 146 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 146 D C 2.104 178.351 176.300 -0.087 0.000 0.987 146 D CA 1.531 55.486 54.000 -0.075 0.000 0.829 146 D CB -0.503 40.301 40.800 0.007 0.000 0.961 146 D HN 0.252 nan 8.370 nan 0.000 0.460 147 V N 1.452 121.306 119.914 -0.101 0.000 2.343 147 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 147 V C 2.688 178.670 176.094 -0.188 0.000 1.051 147 V CA 1.136 63.354 62.300 -0.137 0.000 1.036 147 V CB -0.529 31.242 31.823 -0.087 0.000 0.654 147 V HN 0.187 nan 8.190 nan 0.000 0.451 148 L N -0.752 120.371 121.223 -0.167 0.000 2.083 148 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 148 L C 2.491 179.306 176.870 -0.092 0.000 1.083 148 L CA 1.835 56.582 54.840 -0.156 0.000 0.752 148 L CB -0.843 41.117 42.059 -0.166 0.000 0.899 148 L HN 0.454 nan 8.230 nan 0.000 0.433 149 H N -0.845 118.186 119.070 -0.064 0.000 2.357 149 H HA -0.096 4.460 4.556 -0.000 0.000 0.301 149 H C 2.329 177.622 175.328 -0.058 0.000 1.082 149 H CA 0.667 56.685 56.048 -0.049 0.000 1.342 149 H CB -0.105 29.641 29.762 -0.027 0.000 1.389 149 H HN 0.373 nan 8.280 nan 0.000 0.511 150 G N 0.876 109.706 108.800 0.049 0.000 2.421 150 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.216 150 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.216 150 G C 1.664 176.554 174.900 -0.017 0.000 1.171 150 G CA 0.847 45.972 45.100 0.042 0.000 0.775 150 G HN 0.284 nan 8.290 nan 0.000 0.543 151 I N 1.003 121.389 120.570 -0.306 0.000 2.194 151 I HA -0.184 3.985 4.170 -0.000 0.000 0.246 151 I C 2.192 178.250 176.117 -0.099 0.000 1.093 151 I CA 1.367 62.472 61.300 -0.325 0.000 1.355 151 I CB -0.126 37.660 38.000 -0.356 0.000 1.046 151 I HN 0.075 nan 8.210 nan 0.000 0.413 152 D N 0.493 120.860 120.400 -0.054 0.000 2.183 152 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 152 D C 2.131 178.432 176.300 0.002 0.000 0.969 152 D CA 1.337 55.331 54.000 -0.010 0.000 0.842 152 D CB 0.017 40.827 40.800 0.018 0.000 0.957 152 D HN 0.358 nan 8.370 nan 0.000 0.484 153 A N -0.018 122.800 122.820 -0.002 0.000 1.911 153 A HA 0.034 4.354 4.320 -0.000 0.000 0.212 153 A C 1.379 178.930 177.584 -0.055 0.000 1.189 153 A CA 1.336 53.373 52.037 -0.000 0.000 0.639 153 A CB -0.030 18.976 19.000 0.008 0.000 0.839 153 A HN 0.245 nan 8.150 nan 0.000 0.449 154 T N -3.299 111.142 114.554 -0.188 0.000 3.504 154 T HA 0.410 4.760 4.350 -0.000 0.000 0.286 154 T C -2.121 172.158 174.700 -0.702 0.000 1.530 154 T CA -1.176 60.508 62.100 -0.693 0.000 1.652 154 T CB 1.252 69.498 68.868 -1.037 0.000 0.895 154 T HN 0.136 nan 8.240 nan 0.000 0.674 155 P HA -0.077 nan 4.420 nan 0.000 0.220 155 P C 1.722 179.029 177.300 0.012 0.000 1.148 155 P CA 0.832 63.922 63.100 -0.016 0.000 0.803 155 P CB -0.252 31.473 31.700 0.042 0.000 0.782 156 W N -0.113 121.271 121.300 0.141 0.000 2.538 156 W HA 0.223 4.883 4.660 -0.000 0.000 0.254 156 W C 1.073 177.612 176.519 0.034 0.000 1.249 156 W CA 0.477 57.875 57.345 0.088 0.000 1.253 156 W CB -1.541 27.952 29.460 0.056 0.000 1.130 156 W HN -0.050 nan 8.180 nan 0.000 0.618 157 A N -0.189 122.441 122.820 -0.316 0.000 2.307 157 A HA 0.368 4.688 4.320 -0.000 0.000 0.218 157 A C -0.307 176.901 177.584 -0.627 0.000 1.228 157 A CA 0.063 51.851 52.037 -0.416 0.000 0.857 157 A CB -0.617 17.857 19.000 -0.876 0.000 0.897 157 A HN 0.137 nan 8.150 nan 0.000 0.495 158 F N -1.308 118.667 119.950 0.041 0.000 2.620 158 F HA 0.488 5.015 4.527 -0.000 0.000 0.320 158 F C 0.803 176.633 175.800 0.049 0.000 1.069 158 F CA -0.852 57.186 58.000 0.064 0.000 0.953 158 F CB 1.331 40.329 39.000 -0.002 0.000 1.322 158 F HN -0.046 nan 8.300 nan 0.000 0.479 159 S N 2.795 118.621 115.700 0.211 0.000 2.560 159 S HA 0.154 4.624 4.470 -0.000 0.000 0.284 159 S C -1.606 172.935 174.600 -0.098 0.000 1.327 159 S CA -0.911 57.268 58.200 -0.035 0.000 1.055 159 S CB 0.935 64.085 63.200 -0.084 0.000 0.868 159 S HN 0.454 nan 8.310 nan 0.000 0.506 160 P HA -0.049 nan 4.420 nan 0.000 0.218 160 P C 0.713 177.835 177.300 -0.296 0.000 1.149 160 P CA 1.283 64.188 63.100 -0.325 0.000 0.817 160 P CB -0.222 31.192 31.700 -0.477 0.000 0.785 161 W N -0.440 120.764 121.300 -0.160 0.000 2.418 161 W HA 0.176 4.836 4.660 -0.000 0.000 0.292 161 W C 2.697 179.169 176.519 -0.078 0.000 1.213 161 W CA 0.229 57.547 57.345 -0.044 0.000 1.283 161 W CB -1.727 27.706 29.460 -0.046 0.000 1.119 161 W HN -0.136 nan 8.180 nan 0.000 0.542 162 M N 0.699 120.387 119.600 0.147 0.000 2.108 162 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 162 M C 1.674 178.067 176.300 0.155 0.000 1.066 162 M CA 1.963 57.323 55.300 0.100 0.000 1.107 162 M CB -0.396 32.177 32.600 -0.045 0.000 1.356 162 M HN -0.045 nan 8.290 nan 0.000 0.406 163 V N 0.817 120.776 119.914 0.074 0.000 2.307 163 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 163 V C 2.376 178.504 176.094 0.056 0.000 1.045 163 V CA 2.023 64.352 62.300 0.048 0.000 1.024 163 V CB -0.604 31.244 31.823 0.042 0.000 0.651 163 V HN 0.554 nan 8.190 nan 0.000 0.449 164 M N -0.683 118.961 119.600 0.074 0.000 2.159 164 M HA -0.235 4.244 4.480 -0.000 0.000 0.263 164 M C 2.301 178.622 176.300 0.034 0.000 1.063 164 M CA 1.825 57.198 55.300 0.121 0.000 1.110 164 M CB -0.450 32.324 32.600 0.291 0.000 1.374 164 M HN 0.353 nan 8.290 nan 0.000 0.411 165 Q N 0.011 119.742 119.800 -0.116 0.000 2.119 165 Q HA -0.063 4.276 4.340 -0.000 0.000 0.201 165 Q C 2.116 178.061 176.000 -0.091 0.000 0.972 165 Q CA 1.523 57.247 55.803 -0.132 0.000 0.847 165 Q CB -0.234 28.461 28.738 -0.072 0.000 0.903 165 Q HN 0.587 nan 8.270 nan 0.000 0.433 166 A N 0.721 123.516 122.820 -0.041 0.000 2.167 166 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 166 A C 1.956 179.452 177.584 -0.147 0.000 1.151 166 A CA 1.254 53.179 52.037 -0.187 0.000 0.735 166 A CB -0.297 18.664 19.000 -0.064 0.000 0.802 166 A HN 0.437 nan 8.150 nan 0.000 0.467 167 T N -2.539 111.967 114.554 -0.080 0.000 3.086 167 T HA 0.077 4.427 4.350 -0.000 0.000 0.250 167 T C 0.575 175.218 174.700 -0.095 0.000 1.074 167 T CA -0.184 61.875 62.100 -0.069 0.000 0.988 167 T CB -0.524 68.334 68.868 -0.017 0.000 0.988 167 T HN 0.380 nan 8.240 nan 0.000 0.530 168 N N 1.651 120.256 118.700 -0.158 0.000 2.438 168 N HA 0.082 4.822 4.740 -0.000 0.000 0.267 168 N C 1.106 176.447 175.510 -0.281 0.000 1.222 168 N CA -0.137 52.742 53.050 -0.284 0.000 0.930 168 N CB 0.694 38.773 38.487 -0.681 0.000 1.083 168 N HN 0.273 nan 8.380 nan 0.000 0.476 169 R N 2.797 123.174 120.500 -0.204 0.000 2.103 169 R HA -0.198 4.141 4.340 -0.000 0.000 0.242 169 R C 1.232 177.417 176.300 -0.191 0.000 1.142 169 R CA 2.012 58.013 56.100 -0.165 0.000 0.960 169 R CB 0.131 30.362 30.300 -0.115 0.000 0.858 169 R HN 0.643 nan 8.270 nan 0.000 0.439 170 E N -0.434 119.627 120.200 -0.231 0.000 2.072 170 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 170 E C 1.825 178.282 176.600 -0.239 0.000 0.982 170 E CA 1.255 57.533 56.400 -0.204 0.000 0.803 170 E CB -0.133 29.456 29.700 -0.186 0.000 0.755 170 E HN 0.383 nan 8.360 nan 0.000 0.453 171 A N 0.869 123.472 122.820 -0.362 0.000 1.902 171 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 171 A C 2.129 179.522 177.584 -0.318 0.000 1.181 171 A CA 1.768 53.597 52.037 -0.346 0.000 0.623 171 A CB -0.458 18.283 19.000 -0.431 0.000 0.818 171 A HN 0.108 nan 8.150 nan 0.000 0.443 172 R N -0.315 120.006 120.500 -0.298 0.000 2.081 172 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 172 R C 2.274 178.465 176.300 -0.181 0.000 1.131 172 R CA 1.831 57.778 56.100 -0.255 0.000 0.960 172 R CB -0.236 29.944 30.300 -0.201 0.000 0.856 172 R HN 0.534 nan 8.270 nan 0.000 0.436 173 K N -0.208 120.101 120.400 -0.150 0.000 2.147 173 K HA -0.139 4.180 4.320 -0.000 0.000 0.205 173 K C 2.009 178.555 176.600 -0.090 0.000 1.049 173 K CA 1.093 57.316 56.287 -0.107 0.000 0.936 173 K CB 0.124 32.569 32.500 -0.092 0.000 0.722 173 K HN 0.040 nan 8.250 nan 0.000 0.446 174 R N 0.731 121.172 120.500 -0.099 0.000 2.075 174 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 174 R C 2.310 178.604 176.300 -0.011 0.000 1.126 174 R CA 0.953 57.034 56.100 -0.031 0.000 0.963 174 R CB -0.970 29.313 30.300 -0.028 0.000 0.858 174 R HN 0.266 nan 8.270 nan 0.000 0.435 175 L N 0.415 121.563 121.223 -0.125 0.000 2.042 175 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 175 L C 2.338 179.168 176.870 -0.067 0.000 1.076 175 L CA 1.476 56.264 54.840 -0.088 0.000 0.749 175 L CB -0.569 41.411 42.059 -0.131 0.000 0.893 175 L HN 0.099 nan 8.230 nan 0.000 0.432 176 S N -0.104 115.560 115.700 -0.059 0.000 2.383 176 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 176 S C 2.190 176.743 174.600 -0.077 0.000 1.030 176 S CA 1.211 59.381 58.200 -0.049 0.000 1.002 176 S CB -0.342 62.826 63.200 -0.054 0.000 0.829 176 S HN 0.514 nan 8.310 nan 0.000 0.467 177 A N 0.374 123.147 122.820 -0.079 0.000 1.972 177 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 177 A C 1.603 179.035 177.584 -0.254 0.000 1.169 177 A CA 1.143 53.096 52.037 -0.139 0.000 0.635 177 A CB -0.693 18.227 19.000 -0.133 0.000 0.810 177 A HN 0.496 nan 8.150 nan 0.000 0.446 178 F N 0.522 120.199 119.950 -0.454 0.000 2.811 178 F HA -0.005 4.522 4.527 -0.000 0.000 0.301 178 F C 2.457 177.930 175.800 -0.544 0.000 1.151 178 F CA 1.344 58.933 58.000 -0.685 0.000 1.412 178 F CB -0.133 37.995 39.000 -1.454 0.000 1.113 178 F HN 0.346 nan 8.300 nan 0.000 0.579 179 T N -3.071 111.382 114.554 -0.168 0.000 3.081 179 T HA -0.050 4.299 4.350 -0.000 0.000 0.255 179 T C 0.980 175.676 174.700 -0.006 0.000 1.113 179 T CA -0.128 61.984 62.100 0.019 0.000 1.082 179 T CB -0.244 68.668 68.868 0.073 0.000 0.939 179 T HN 0.232 nan 8.240 nan 0.000 0.506 180 Q N 1.176 120.930 119.800 -0.077 0.000 2.330 180 Q HA 0.181 4.521 4.340 -0.000 0.000 0.279 180 Q C -0.371 175.602 176.000 -0.046 0.000 1.024 180 Q CA -0.583 55.179 55.803 -0.069 0.000 0.900 180 Q CB 0.382 29.054 28.738 -0.111 0.000 1.221 180 Q HN 0.445 nan 8.270 nan 0.000 0.396 181 L N 4.745 125.951 121.223 -0.028 0.000 2.513 181 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 181 L C -0.893 175.956 176.870 -0.035 0.000 1.187 181 L CA 0.944 55.772 54.840 -0.020 0.000 0.895 181 L CB 0.341 42.389 42.059 -0.017 0.000 1.147 181 L HN 0.421 nan 8.230 nan 0.000 0.483 182 K N 6.863 127.245 120.400 -0.029 0.000 2.367 182 K HA 0.422 4.742 4.320 -0.000 0.000 0.263 182 K C -0.634 175.951 176.600 -0.025 0.000 1.000 182 K CA -0.447 55.819 56.287 -0.036 0.000 0.891 182 K CB 1.355 33.832 32.500 -0.038 0.000 1.117 182 K HN 0.654 nan 8.250 nan 0.000 0.443 183 L N 0.000 121.207 121.223 -0.026 0.000 2.949 183 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 183 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 183 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502