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 3b2u_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSQTLSL TcTVSGGSIS SGDYYWSWIR QPPGKGLEWI DATA SEQUENCE GYIYYSGSTD YNPSLKSRVT MSVDTSKNQF SLKVNSVTAA DTAVYYcARV DATA SEQUENCE SIFGVGTFDY WGQGTLVTVS SASTKGPSVF PLAPXXXXXX XXTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.951 176.000 -0.082 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 2 V N 3.288 123.087 119.914 -0.192 0.000 2.470 2 V HA 0.218 4.338 4.120 -0.000 0.000 0.276 2 V C -0.291 175.660 176.094 -0.238 0.000 1.040 2 V CA 0.558 62.645 62.300 -0.355 0.000 1.008 2 V CB 0.965 32.279 31.823 -0.848 0.000 0.990 2 V HN 0.207 nan 8.190 nan 0.000 0.477 3 Q N 4.716 124.449 119.800 -0.113 0.000 2.305 3 Q HA 0.618 4.958 4.340 -0.000 0.000 0.271 3 Q C -1.488 174.520 176.000 0.012 0.000 1.046 3 Q CA -0.618 55.182 55.803 -0.005 0.000 0.798 3 Q CB 2.894 31.638 28.738 0.010 0.000 1.286 3 Q HN 0.634 nan 8.270 nan 0.000 0.435 4 L N 2.290 123.555 121.223 0.070 0.000 2.341 4 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 4 L C -0.673 176.225 176.870 0.047 0.000 1.005 4 L CA -0.535 54.340 54.840 0.059 0.000 0.818 4 L CB 1.930 44.059 42.059 0.117 0.000 1.259 4 L HN 0.535 nan 8.230 nan 0.000 0.418 5 Q N 2.302 122.099 119.800 -0.006 0.000 2.275 5 Q HA 0.343 4.683 4.340 -0.000 0.000 0.266 5 Q C -1.261 174.730 176.000 -0.016 0.000 1.002 5 Q CA -0.628 55.178 55.803 0.005 0.000 0.761 5 Q CB 1.823 30.564 28.738 0.006 0.000 1.255 5 Q HN 0.513 nan 8.270 nan 0.000 0.446 6 E N 1.128 121.342 120.200 0.023 0.000 2.390 6 E HA 0.510 4.860 4.350 -0.000 0.000 0.261 6 E C -0.777 175.847 176.600 0.041 0.000 1.076 6 E CA 0.076 56.517 56.400 0.068 0.000 0.905 6 E CB 1.217 31.002 29.700 0.140 0.000 0.984 6 E HN 0.597 nan 8.360 nan 0.000 0.427 7 S N -0.084 115.639 115.700 0.039 0.000 2.567 7 S HA 0.860 5.330 4.470 -0.000 0.000 0.270 7 S C -0.296 174.287 174.600 -0.028 0.000 1.152 7 S CA -0.421 57.778 58.200 -0.002 0.000 0.835 7 S CB 1.732 64.924 63.200 -0.014 0.000 1.115 7 S HN 1.046 nan 8.310 nan 0.000 0.459 8 G N 0.845 109.617 108.800 -0.046 0.000 2.339 8 G HA2 0.397 4.357 3.960 -0.000 0.000 0.381 8 G HA3 0.397 4.357 3.960 -0.000 0.000 0.381 8 G C -3.452 171.403 174.900 -0.075 0.000 1.400 8 G CA -0.766 44.290 45.100 -0.073 0.000 1.002 8 G HN 0.810 nan 8.290 nan 0.000 0.633 9 P HA 0.357 nan 4.420 nan 0.000 0.267 9 P C 1.104 178.361 177.300 -0.073 0.000 1.200 9 P CA 0.703 63.764 63.100 -0.066 0.000 0.772 9 P CB 0.809 32.472 31.700 -0.062 0.000 0.855 10 G N 0.844 109.613 108.800 -0.051 0.000 2.939 10 G HA2 0.216 4.176 3.960 -0.000 0.000 0.210 10 G HA3 0.216 4.176 3.960 -0.000 0.000 0.210 10 G C -0.249 174.637 174.900 -0.023 0.000 1.160 10 G CA 0.270 45.343 45.100 -0.046 0.000 0.770 10 G HN 0.406 nan 8.290 nan 0.000 0.543 11 L N 0.681 121.900 121.223 -0.006 0.000 2.408 11 L HA 0.783 5.123 4.340 -0.000 0.000 0.268 11 L C -1.318 175.567 176.870 0.026 0.000 0.986 11 L CA -1.067 53.799 54.840 0.043 0.000 0.820 11 L CB 2.572 44.685 42.059 0.090 0.000 1.303 11 L HN -0.157 nan 8.230 nan 0.000 0.411 12 V N 4.308 124.245 119.914 0.039 0.000 2.752 12 V HA 0.412 4.532 4.120 -0.000 0.000 0.302 12 V C -0.557 175.551 176.094 0.024 0.000 1.133 12 V CA -1.030 61.276 62.300 0.010 0.000 0.919 12 V CB 2.201 34.004 31.823 -0.032 0.000 1.026 12 V HN 0.704 nan 8.190 nan 0.000 0.429 13 K N 4.463 124.868 120.400 0.009 0.000 2.295 13 K HA 0.362 4.682 4.320 -0.000 0.000 0.270 13 K C -2.571 174.025 176.600 -0.007 0.000 1.011 13 K CA -1.456 54.831 56.287 -0.000 0.000 0.953 13 K CB 0.405 32.898 32.500 -0.012 0.000 0.956 13 K HN 0.338 nan 8.250 nan 0.000 0.477 14 P HA -0.163 nan 4.420 nan 0.000 0.261 14 P C 0.204 177.495 177.300 -0.016 0.000 1.173 14 P CA 0.915 64.010 63.100 -0.010 0.000 0.760 14 P CB 0.553 32.245 31.700 -0.013 0.000 0.783 15 S N 0.364 116.054 115.700 -0.016 0.000 2.427 15 S HA -0.205 4.265 4.470 -0.000 0.000 0.253 15 S C 0.595 175.179 174.600 -0.026 0.000 1.246 15 S CA 0.684 58.872 58.200 -0.020 0.000 1.421 15 S CB -1.757 61.432 63.200 -0.019 0.000 1.769 15 S HN 0.461 nan 8.310 nan 0.000 0.620 16 Q N 2.077 121.860 119.800 -0.027 0.000 2.414 16 Q HA 0.594 4.934 4.340 -0.000 0.000 0.206 16 Q C 0.662 176.635 176.000 -0.046 0.000 1.058 16 Q CA 0.762 56.545 55.803 -0.034 0.000 1.025 16 Q CB 0.661 29.380 28.738 -0.031 0.000 1.196 16 Q HN 0.784 nan 8.270 nan 0.000 0.586 17 T N -1.869 112.651 114.554 -0.058 0.000 2.895 17 T HA 0.608 4.957 4.350 -0.000 0.000 0.283 17 T C -0.558 174.081 174.700 -0.103 0.000 1.014 17 T CA -0.870 61.182 62.100 -0.079 0.000 1.037 17 T CB 0.670 69.490 68.868 -0.081 0.000 1.006 17 T HN 0.450 nan 8.240 nan 0.000 0.468 18 L N 2.914 124.054 121.223 -0.138 0.000 2.282 18 L HA 0.707 5.047 4.340 -0.000 0.000 0.288 18 L C -0.767 175.958 176.870 -0.242 0.000 1.033 18 L CA -0.240 54.481 54.840 -0.198 0.000 0.807 18 L CB 1.356 43.265 42.059 -0.250 0.000 1.209 18 L HN 0.841 nan 8.230 nan 0.000 0.423 19 S N 6.215 121.775 115.700 -0.234 0.000 2.532 19 S HA 0.763 5.233 4.470 -0.000 0.000 0.299 19 S C -0.823 173.621 174.600 -0.259 0.000 1.105 19 S CA -0.606 57.450 58.200 -0.240 0.000 1.018 19 S CB 1.701 64.805 63.200 -0.161 0.000 1.021 19 S HN 0.543 nan 8.310 nan 0.000 0.483 20 L N 1.537 122.569 121.223 -0.318 0.000 2.434 20 L HA 0.736 5.076 4.340 -0.000 0.000 0.260 20 L C -0.275 176.488 176.870 -0.179 0.000 0.983 20 L CA -0.621 54.061 54.840 -0.263 0.000 0.820 20 L CB 2.519 44.353 42.059 -0.375 0.000 1.361 20 L HN 0.621 nan 8.230 nan 0.000 0.410 21 T N -0.180 114.354 114.554 -0.034 0.000 2.908 21 T HA 0.500 4.849 4.350 -0.000 0.000 0.290 21 T C -1.321 173.405 174.700 0.043 0.000 1.034 21 T CA -0.383 61.726 62.100 0.016 0.000 1.010 21 T CB 1.614 70.461 68.868 -0.035 0.000 1.068 21 T HN 0.678 nan 8.240 nan 0.000 0.481 22 c N 3.819 122.317 118.600 -0.171 0.000 2.345 22 c HA 0.765 5.334 4.570 -0.000 0.000 0.323 22 c C 0.190 174.088 174.090 -0.319 0.000 1.276 22 c CA -0.225 55.877 56.329 -0.378 0.000 1.543 22 c CB -0.193 41.730 42.510 -0.980 0.000 2.211 22 c HN 0.969 nan 8.230 nan 0.000 0.493 23 T N 5.413 119.865 114.554 -0.169 0.000 2.767 23 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 23 T C -0.325 174.315 174.700 -0.100 0.000 0.963 23 T CA -0.246 61.785 62.100 -0.116 0.000 1.019 23 T CB 1.135 69.963 68.868 -0.068 0.000 0.923 23 T HN 0.561 nan 8.240 nan 0.000 0.468 24 V N 3.533 123.381 119.914 -0.110 0.000 2.417 24 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 24 V C 0.162 176.206 176.094 -0.084 0.000 1.024 24 V CA -0.605 61.630 62.300 -0.109 0.000 0.861 24 V CB 1.829 33.516 31.823 -0.226 0.000 0.985 24 V HN 0.947 nan 8.190 nan 0.000 0.436 25 S N 2.313 117.976 115.700 -0.062 0.000 2.681 25 S HA 0.728 5.198 4.470 -0.000 0.000 0.299 25 S C 0.886 175.450 174.600 -0.060 0.000 1.113 25 S CA 0.183 58.353 58.200 -0.050 0.000 1.013 25 S CB 1.586 64.766 63.200 -0.034 0.000 1.076 25 S HN 1.582 nan 8.310 nan 0.000 0.534 26 G N 0.164 108.937 108.800 -0.045 0.000 2.176 26 G HA2 0.199 4.159 3.960 -0.000 0.000 0.252 26 G HA3 0.199 4.159 3.960 -0.000 0.000 0.252 26 G C 0.306 175.182 174.900 -0.039 0.000 1.024 26 G CA 0.102 45.175 45.100 -0.045 0.000 0.755 26 G HN 1.408 nan 8.290 nan 0.000 0.507 27 G N -1.950 106.838 108.800 -0.019 0.000 2.368 27 G HA2 0.553 4.513 3.960 -0.000 0.000 0.301 27 G HA3 0.553 4.513 3.960 -0.000 0.000 0.301 27 G C -0.464 174.458 174.900 0.037 0.000 1.640 27 G CA 0.516 45.628 45.100 0.020 0.000 0.941 27 G HN 1.490 nan 8.290 nan 0.000 0.695 28 S N -0.455 115.286 115.700 0.068 0.000 2.564 28 S HA 0.328 4.798 4.470 -0.000 0.000 0.278 28 S C 2.058 176.741 174.600 0.138 0.000 1.333 28 S CA -0.008 58.231 58.200 0.065 0.000 1.048 28 S CB 0.202 63.438 63.200 0.060 0.000 0.900 28 S HN 1.172 nan 8.310 nan 0.000 0.505 29 I N 2.572 123.168 120.570 0.043 0.000 2.830 29 I HA 0.082 4.252 4.170 -0.000 0.000 0.263 29 I C 0.873 177.161 176.117 0.285 0.000 1.230 29 I CA 0.252 61.601 61.300 0.082 0.000 1.480 29 I CB -0.431 37.360 38.000 -0.347 0.000 1.095 29 I HN 0.508 nan 8.210 nan 0.000 0.455 30 S N 1.403 117.202 115.700 0.166 0.000 3.363 30 S HA 0.505 4.974 4.470 -0.000 0.000 0.267 30 S C 0.100 174.673 174.600 -0.045 0.000 1.288 30 S CA -0.338 57.966 58.200 0.173 0.000 0.948 30 S CB 0.008 63.322 63.200 0.189 0.000 1.397 30 S HN 0.468 nan 8.310 nan 0.000 0.493 31 S N 1.676 117.169 115.700 -0.345 0.000 2.562 31 S HA 0.571 5.041 4.470 -0.000 0.000 0.274 31 S C 0.744 174.765 174.600 -0.965 0.000 1.160 31 S CA -0.262 57.606 58.200 -0.554 0.000 0.933 31 S CB 0.940 64.095 63.200 -0.074 0.000 1.100 31 S HN 0.703 nan 8.310 nan 0.000 0.468 32 G N 1.962 110.071 108.800 -1.152 0.000 2.776 32 G HA2 0.021 3.981 3.960 -0.000 0.000 0.209 32 G HA3 0.021 3.981 3.960 -0.000 0.000 0.209 32 G C 0.589 175.420 174.900 -0.115 0.000 1.145 32 G CA 0.283 45.055 45.100 -0.546 0.000 0.791 32 G HN 0.780 nan 8.290 nan 0.000 0.530 33 D N -0.790 119.346 120.400 -0.440 0.000 2.323 33 D HA 0.080 4.720 4.640 -0.000 0.000 0.209 33 D C -0.207 175.548 176.300 -0.908 0.000 0.973 33 D CA 0.640 54.256 54.000 -0.641 0.000 0.874 33 D CB 0.338 40.486 40.800 -1.086 0.000 0.930 33 D HN 0.381 nan 8.370 nan 0.000 0.521 34 Y N -1.079 119.046 120.300 -0.292 0.000 2.545 34 Y HA 0.383 4.933 4.550 -0.000 0.000 0.348 34 Y C -0.431 175.102 175.900 -0.612 0.000 1.002 34 Y CA -1.224 56.513 58.100 -0.604 0.000 1.039 34 Y CB 0.874 38.779 38.460 -0.925 0.000 1.271 34 Y HN -0.222 nan 8.280 nan 0.000 0.467 35 Y N -0.083 119.967 120.300 -0.416 0.000 2.361 35 Y HA 0.370 4.920 4.550 -0.000 0.000 0.332 35 Y C -0.921 174.659 175.900 -0.534 0.000 1.101 35 Y CA -1.147 56.719 58.100 -0.390 0.000 1.137 35 Y CB 1.363 39.521 38.460 -0.504 0.000 1.207 35 Y HN 0.561 nan 8.280 nan 0.000 0.463 36 W N 1.596 122.950 121.300 0.090 0.000 2.417 36 W HA 0.603 5.263 4.660 -0.000 0.000 0.315 36 W C -0.671 175.774 176.519 -0.123 0.000 1.045 36 W CA -0.451 56.660 57.345 -0.390 0.000 1.221 36 W CB 1.747 30.390 29.460 -1.361 0.000 1.309 36 W HN 0.291 nan 8.180 nan 0.000 0.453 37 S N 1.378 117.214 115.700 0.226 0.000 2.634 37 S HA 0.624 5.094 4.470 -0.000 0.000 0.296 37 S C -1.741 172.862 174.600 0.005 0.000 1.104 37 S CA -0.758 57.618 58.200 0.293 0.000 0.920 37 S CB 1.469 64.873 63.200 0.340 0.000 1.111 37 S HN 0.401 nan 8.310 nan 0.000 0.493 38 W N 1.259 122.693 121.300 0.224 0.000 2.839 38 W HA 0.712 5.372 4.660 -0.000 0.000 0.334 38 W C -1.190 175.349 176.519 0.034 0.000 1.064 38 W CA -0.349 57.083 57.345 0.145 0.000 1.236 38 W CB 0.919 30.480 29.460 0.167 0.000 1.405 38 W HN 0.336 nan 8.180 nan 0.000 0.478 39 I N 3.552 124.299 120.570 0.295 0.000 2.647 39 I HA 0.555 4.725 4.170 -0.000 0.000 0.295 39 I C -0.187 176.102 176.117 0.286 0.000 1.078 39 I CA -1.149 60.293 61.300 0.237 0.000 1.048 39 I CB 1.959 40.052 38.000 0.154 0.000 1.239 39 I HN 0.409 nan 8.210 nan 0.000 0.421 40 R N 4.087 124.660 120.500 0.122 0.000 2.854 40 R HA 0.762 5.102 4.340 -0.000 0.000 0.271 40 R C -1.312 175.004 176.300 0.028 0.000 0.994 40 R CA -0.913 55.140 56.100 -0.078 0.000 0.945 40 R CB 2.083 32.006 30.300 -0.630 0.000 1.194 40 R HN 0.648 nan 8.270 nan 0.000 0.476 41 Q N 1.971 121.774 119.800 0.005 0.000 2.350 41 Q HA 0.383 4.723 4.340 -0.000 0.000 0.255 41 Q C -2.627 173.384 176.000 0.019 0.000 0.951 41 Q CA -2.145 53.697 55.803 0.065 0.000 0.751 41 Q CB 2.668 31.513 28.738 0.178 0.000 1.296 41 Q HN 0.452 nan 8.270 nan 0.000 0.453 42 P HA 0.140 nan 4.420 nan 0.000 0.271 42 P C -2.552 174.775 177.300 0.044 0.000 1.216 42 P CA -1.024 62.092 63.100 0.027 0.000 0.776 42 P CB 0.084 31.802 31.700 0.030 0.000 0.881 43 P HA -0.039 nan 4.420 nan 0.000 0.260 43 P C 1.072 178.403 177.300 0.052 0.000 1.172 43 P CA 1.634 64.765 63.100 0.052 0.000 0.760 43 P CB -0.209 31.526 31.700 0.057 0.000 0.773 44 G N 1.887 110.717 108.800 0.049 0.000 2.184 44 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 44 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 44 G C 0.236 175.162 174.900 0.044 0.000 0.975 44 G CA 0.292 45.420 45.100 0.046 0.000 0.642 44 G HN 0.545 nan 8.290 nan 0.000 0.536 45 K N -0.614 119.814 120.400 0.047 0.000 2.279 45 K HA 0.657 4.977 4.320 -0.000 0.000 0.238 45 K C 1.114 177.745 176.600 0.052 0.000 1.084 45 K CA -0.469 55.846 56.287 0.046 0.000 0.885 45 K CB 1.099 33.626 32.500 0.045 0.000 1.319 45 K HN 0.226 nan 8.250 nan 0.000 0.494 46 G N 0.237 109.069 108.800 0.054 0.000 2.535 46 G HA2 0.398 4.358 3.960 -0.000 0.000 0.282 46 G HA3 0.398 4.358 3.960 -0.000 0.000 0.282 46 G C -0.708 174.242 174.900 0.084 0.000 1.350 46 G CA -0.663 44.475 45.100 0.063 0.000 1.039 46 G HN 0.287 nan 8.290 nan 0.000 0.509 47 L N -0.182 121.104 121.223 0.103 0.000 2.322 47 L HA 0.486 4.826 4.340 -0.000 0.000 0.279 47 L C 0.103 177.073 176.870 0.167 0.000 1.036 47 L CA -0.379 54.548 54.840 0.146 0.000 0.807 47 L CB 1.751 43.912 42.059 0.170 0.000 1.226 47 L HN 0.529 nan 8.230 nan 0.000 0.433 48 E N 2.318 122.625 120.200 0.179 0.000 2.246 48 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 48 E C -1.737 175.026 176.600 0.272 0.000 0.880 48 E CA -0.782 55.739 56.400 0.203 0.000 0.762 48 E CB 1.579 31.352 29.700 0.121 0.000 1.180 48 E HN 0.495 nan 8.360 nan 0.000 0.416 49 W N 7.072 128.470 121.300 0.163 0.000 2.266 49 W HA 0.266 4.926 4.660 -0.000 0.000 0.317 49 W C -0.187 176.447 176.519 0.192 0.000 1.310 49 W CA -0.164 57.303 57.345 0.204 0.000 1.207 49 W CB 0.486 30.102 29.460 0.259 0.000 1.199 49 W HN 0.629 nan 8.180 nan 0.000 0.544 50 I N 4.376 124.675 120.570 -0.451 0.000 2.726 50 I HA 0.448 4.618 4.170 -0.000 0.000 0.243 50 I C 1.355 176.927 176.117 -0.909 0.000 1.082 50 I CA 0.577 61.604 61.300 -0.455 0.000 1.447 50 I CB -0.524 37.424 38.000 -0.086 0.000 1.250 50 I HN 0.559 nan 8.210 nan 0.000 0.453 51 G N -0.455 107.873 108.800 -0.788 0.000 2.430 51 G HA2 0.441 4.401 3.960 -0.000 0.000 0.300 51 G HA3 0.441 4.401 3.960 -0.000 0.000 0.300 51 G C -2.084 172.910 174.900 0.156 0.000 1.330 51 G CA -0.454 44.309 45.100 -0.563 0.000 0.813 51 G HN 0.245 nan 8.290 nan 0.000 0.487 52 Y N -1.438 118.994 120.300 0.220 0.000 2.581 52 Y HA 0.861 5.411 4.550 -0.000 0.000 0.345 52 Y C -1.087 174.931 175.900 0.197 0.000 1.036 52 Y CA -1.591 56.666 58.100 0.261 0.000 1.042 52 Y CB 2.125 40.706 38.460 0.202 0.000 1.289 52 Y HN 0.700 nan 8.280 nan 0.000 0.471 53 I N 2.714 123.601 120.570 0.529 0.000 2.545 53 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 53 I C -1.789 174.711 176.117 0.639 0.000 1.040 53 I CA -0.958 60.620 61.300 0.464 0.000 1.068 53 I CB 1.476 39.709 38.000 0.389 0.000 1.251 53 I HN 0.795 nan 8.210 nan 0.000 0.424 54 Y N 6.774 127.348 120.300 0.456 0.000 2.453 54 Y HA 0.236 4.786 4.550 -0.000 0.000 0.326 54 Y C 0.427 176.579 175.900 0.420 0.000 1.186 54 Y CA -0.868 57.519 58.100 0.478 0.000 1.200 54 Y CB 1.024 39.777 38.460 0.488 0.000 1.247 54 Y HN 0.617 nan 8.280 nan 0.000 0.482 55 Y N 0.561 120.668 120.300 -0.321 0.000 2.651 55 Y HA -0.000 4.550 4.550 -0.000 0.000 0.296 55 Y C 1.604 177.417 175.900 -0.144 0.000 1.150 55 Y CA 0.876 58.870 58.100 -0.178 0.000 1.348 55 Y CB -1.153 37.204 38.460 -0.172 0.000 0.983 55 Y HN 0.399 nan 8.280 nan 0.000 0.555 56 S N -1.153 114.256 115.700 -0.484 0.000 2.558 56 S HA 0.395 4.865 4.470 -0.000 0.000 0.217 56 S C 1.791 176.360 174.600 -0.052 0.000 0.975 56 S CA 0.321 58.328 58.200 -0.321 0.000 0.912 56 S CB -0.468 62.652 63.200 -0.132 0.000 0.776 56 S HN 1.016 nan 8.310 nan 0.000 0.526 57 G N 0.569 109.402 108.800 0.056 0.000 2.232 57 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.226 57 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.226 57 G C 0.204 175.176 174.900 0.119 0.000 0.996 57 G CA -0.014 45.140 45.100 0.090 0.000 0.626 57 G HN 0.645 nan 8.290 nan 0.000 0.509 58 S N 1.311 117.108 115.700 0.163 0.000 2.568 58 S HA 0.561 5.031 4.470 -0.000 0.000 0.282 58 S C 0.605 175.256 174.600 0.085 0.000 1.338 58 S CA 0.881 59.158 58.200 0.129 0.000 1.045 58 S CB 1.257 64.577 63.200 0.199 0.000 0.873 58 S HN 1.388 nan 8.310 nan 0.000 0.516 59 T N -0.814 113.654 114.554 -0.144 0.000 2.865 59 T HA 0.707 5.057 4.350 -0.000 0.000 0.294 59 T C -1.704 172.533 174.700 -0.771 0.000 1.119 59 T CA -0.924 60.908 62.100 -0.447 0.000 1.007 59 T CB 2.048 70.611 68.868 -0.508 0.000 1.225 59 T HN 0.437 nan 8.240 nan 0.000 0.515 60 D N -0.364 119.373 120.400 -1.106 0.000 2.966 60 D HA 0.411 5.051 4.640 -0.000 0.000 0.222 60 D C -1.835 174.078 176.300 -0.646 0.000 1.292 60 D CA -0.378 53.137 54.000 -0.809 0.000 0.907 60 D CB 1.233 41.651 40.800 -0.637 0.000 1.621 60 D HN 0.660 nan 8.370 nan 0.000 0.557 61 Y N 1.118 121.317 120.300 -0.167 0.000 2.485 61 Y HA 0.372 4.921 4.550 -0.000 0.000 0.345 61 Y C 0.915 176.737 175.900 -0.130 0.000 0.998 61 Y CA -1.291 56.663 58.100 -0.243 0.000 1.059 61 Y CB 1.575 39.942 38.460 -0.155 0.000 1.234 61 Y HN 0.255 nan 8.280 nan 0.000 0.461 62 N N 3.226 121.889 118.700 -0.063 0.000 2.452 62 N HA 0.056 4.796 4.740 -0.000 0.000 0.266 62 N C -1.926 173.648 175.510 0.106 0.000 1.209 62 N CA -1.271 51.849 53.050 0.117 0.000 0.929 62 N CB 0.882 39.424 38.487 0.091 0.000 1.063 62 N HN 0.362 nan 8.380 nan 0.000 0.472 63 P HA -0.162 nan 4.420 nan 0.000 0.223 63 P C 0.953 178.293 177.300 0.067 0.000 1.144 63 P CA 0.896 64.049 63.100 0.090 0.000 0.783 63 P CB 0.130 31.883 31.700 0.088 0.000 0.771 64 S N -1.150 114.595 115.700 0.074 0.000 2.442 64 S HA -0.088 4.382 4.470 -0.000 0.000 0.236 64 S C 1.600 176.220 174.600 0.032 0.000 1.007 64 S CA 0.910 59.144 58.200 0.057 0.000 0.965 64 S CB -1.328 61.915 63.200 0.071 0.000 0.773 64 S HN 0.155 nan 8.310 nan 0.000 0.504 65 L N 0.355 121.588 121.223 0.017 0.000 2.592 65 L HA 0.307 4.647 4.340 -0.000 0.000 0.227 65 L C 0.628 177.487 176.870 -0.018 0.000 1.127 65 L CA -0.044 54.789 54.840 -0.012 0.000 0.884 65 L CB -0.369 41.662 42.059 -0.047 0.000 1.065 65 L HN 0.171 nan 8.230 nan 0.000 0.457 66 K N 0.092 120.494 120.400 0.002 0.000 3.071 66 K HA -0.238 4.082 4.320 -0.000 0.000 0.265 66 K C 0.534 177.128 176.600 -0.010 0.000 1.060 66 K CA 0.495 56.784 56.287 0.003 0.000 0.767 66 K CB -1.587 30.914 32.500 0.003 0.000 1.241 66 K HN 0.337 nan 8.250 nan 0.000 0.486 67 S N -2.358 113.332 115.700 -0.015 0.000 3.382 67 S HA -0.234 4.236 4.470 -0.000 0.000 0.293 67 S C 0.810 175.361 174.600 -0.082 0.000 1.262 67 S CA 1.619 59.799 58.200 -0.034 0.000 0.969 67 S CB -0.746 62.452 63.200 -0.004 0.000 1.136 67 S HN 0.559 nan 8.310 nan 0.000 0.635 68 R N 0.129 120.571 120.500 -0.096 0.000 2.313 68 R HA 0.211 4.550 4.340 -0.000 0.000 0.199 68 R C 0.198 176.389 176.300 -0.183 0.000 0.958 68 R CA 0.442 56.476 56.100 -0.111 0.000 1.047 68 R CB 0.349 30.602 30.300 -0.078 0.000 0.955 68 R HN 0.330 nan 8.270 nan 0.000 0.481 69 V N 0.190 119.927 119.914 -0.295 0.000 2.513 69 V HA 0.346 4.466 4.120 -0.000 0.000 0.299 69 V C 0.035 175.710 176.094 -0.698 0.000 1.035 69 V CA -0.485 61.535 62.300 -0.468 0.000 0.889 69 V CB 2.026 33.536 31.823 -0.522 0.000 0.988 69 V HN -0.027 nan 8.190 nan 0.000 0.440 70 T N 5.646 119.903 114.554 -0.495 0.000 2.912 70 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 70 T C -0.682 173.933 174.700 -0.142 0.000 1.052 70 T CA -0.406 61.499 62.100 -0.326 0.000 0.996 70 T CB 1.574 70.358 68.868 -0.139 0.000 1.070 70 T HN 0.518 nan 8.240 nan 0.000 0.465 71 M N 2.174 121.839 119.600 0.109 0.000 2.644 71 M HA 0.703 5.183 4.480 -0.000 0.000 0.304 71 M C -0.538 175.899 176.300 0.228 0.000 1.215 71 M CA -0.627 54.807 55.300 0.223 0.000 0.871 71 M CB 2.449 35.298 32.600 0.417 0.000 1.740 71 M HN 0.756 nan 8.290 nan 0.000 0.464 72 S N 0.476 116.323 115.700 0.246 0.000 2.625 72 S HA 0.883 5.353 4.470 -0.000 0.000 0.271 72 S C -1.182 173.572 174.600 0.257 0.000 1.161 72 S CA -0.887 57.438 58.200 0.209 0.000 0.820 72 S CB 1.597 64.874 63.200 0.129 0.000 1.137 72 S HN 0.806 nan 8.310 nan 0.000 0.470 73 V N -1.216 118.818 119.914 0.200 0.000 2.823 73 V HA 0.810 4.930 4.120 -0.000 0.000 0.312 73 V C -1.484 174.682 176.094 0.119 0.000 1.072 73 V CA -0.577 61.836 62.300 0.188 0.000 0.937 73 V CB 1.876 33.801 31.823 0.169 0.000 1.013 73 V HN 0.966 nan 8.190 nan 0.000 0.430 74 D N 2.205 122.662 120.400 0.095 0.000 2.454 74 D HA 0.405 5.045 4.640 -0.000 0.000 0.247 74 D C 0.885 177.209 176.300 0.040 0.000 1.129 74 D CA -0.120 53.914 54.000 0.056 0.000 0.877 74 D CB 2.139 42.963 40.800 0.040 0.000 1.082 74 D HN 0.747 nan 8.370 nan 0.000 0.537 75 T N 0.426 115.006 114.554 0.043 0.000 2.857 75 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 75 T C 1.927 176.640 174.700 0.022 0.000 1.048 75 T CA 1.280 63.402 62.100 0.036 0.000 1.139 75 T CB 0.062 68.962 68.868 0.053 0.000 0.874 75 T HN 0.447 nan 8.240 nan 0.000 0.455 76 S N 1.442 117.154 115.700 0.021 0.000 2.474 76 S HA 0.014 4.484 4.470 -0.000 0.000 0.235 76 S C 1.523 176.126 174.600 0.005 0.000 0.997 76 S CA 0.665 58.873 58.200 0.013 0.000 0.949 76 S CB -0.237 62.971 63.200 0.013 0.000 0.766 76 S HN 0.472 nan 8.310 nan 0.000 0.517 77 K N 0.270 120.670 120.400 0.001 0.000 2.477 77 K HA 0.257 4.577 4.320 -0.000 0.000 0.208 77 K C -0.285 176.301 176.600 -0.022 0.000 1.117 77 K CA -0.102 56.180 56.287 -0.009 0.000 1.039 77 K CB 0.213 32.708 32.500 -0.008 0.000 0.937 77 K HN 0.268 nan 8.250 nan 0.000 0.570 78 N N 2.741 121.426 118.700 -0.025 0.000 2.727 78 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 78 N C -1.429 174.035 175.510 -0.076 0.000 1.040 78 N CA 0.872 53.887 53.050 -0.058 0.000 0.712 78 N CB -0.591 37.859 38.487 -0.062 0.000 0.912 78 N HN 0.333 nan 8.380 nan 0.000 0.545 79 Q N -0.253 119.528 119.800 -0.033 0.000 2.456 79 Q HA 0.722 5.062 4.340 -0.000 0.000 0.284 79 Q C -0.964 175.112 176.000 0.127 0.000 1.061 79 Q CA -0.940 54.853 55.803 -0.016 0.000 0.799 79 Q CB 1.741 30.459 28.738 -0.032 0.000 1.445 79 Q HN 0.276 nan 8.270 nan 0.000 0.411 80 F N -2.232 117.705 119.950 -0.023 0.000 2.626 80 F HA 0.883 5.410 4.527 -0.000 0.000 0.311 80 F C -0.963 174.993 175.800 0.261 0.000 1.088 80 F CA -0.770 57.291 58.000 0.102 0.000 0.949 80 F CB 1.770 40.831 39.000 0.103 0.000 1.322 80 F HN 0.346 nan 8.300 nan 0.000 0.461 81 S N 1.321 117.244 115.700 0.371 0.000 2.595 81 S HA 0.808 5.278 4.470 -0.000 0.000 0.281 81 S C -1.980 172.651 174.600 0.053 0.000 1.117 81 S CA -0.622 57.672 58.200 0.157 0.000 0.873 81 S CB 2.046 65.277 63.200 0.052 0.000 1.108 81 S HN 0.849 nan 8.310 nan 0.000 0.477 82 L N 2.010 123.040 121.223 -0.322 0.000 2.386 82 L HA 0.895 5.235 4.340 -0.000 0.000 0.271 82 L C -0.573 176.068 176.870 -0.382 0.000 0.993 82 L CA -0.120 54.391 54.840 -0.548 0.000 0.819 82 L CB 1.103 42.394 42.059 -1.280 0.000 1.294 82 L HN 0.701 nan 8.230 nan 0.000 0.414 83 K N 3.731 123.951 120.400 -0.300 0.000 2.482 83 K HA 0.836 5.156 4.320 -0.000 0.000 0.251 83 K C -1.801 174.660 176.600 -0.232 0.000 0.936 83 K CA -0.271 55.872 56.287 -0.240 0.000 0.791 83 K CB 1.814 34.214 32.500 -0.166 0.000 1.213 83 K HN 0.532 nan 8.250 nan 0.000 0.428 84 V N 4.374 124.168 119.914 -0.201 0.000 2.419 84 V HA 0.353 4.472 4.120 -0.000 0.000 0.287 84 V C 0.004 176.029 176.094 -0.115 0.000 1.017 84 V CA -1.301 60.906 62.300 -0.155 0.000 0.844 84 V CB 0.940 32.691 31.823 -0.120 0.000 1.011 84 V HN 1.051 nan 8.190 nan 0.000 0.429 85 N N 1.777 120.417 118.700 -0.100 0.000 2.408 85 N HA 0.162 4.902 4.740 -0.000 0.000 0.260 85 N C 0.156 175.633 175.510 -0.055 0.000 1.242 85 N CA 0.063 53.069 53.050 -0.074 0.000 0.959 85 N CB 1.195 39.642 38.487 -0.066 0.000 1.201 85 N HN 0.556 nan 8.380 nan 0.000 0.511 86 S N -1.628 114.047 115.700 -0.043 0.000 3.608 86 S HA -0.139 4.331 4.470 -0.000 0.000 0.382 86 S C 0.424 175.011 174.600 -0.022 0.000 0.945 86 S CA 0.568 58.750 58.200 -0.030 0.000 1.256 86 S CB -2.525 60.659 63.200 -0.027 0.000 0.913 86 S HN 0.730 nan 8.310 nan 0.000 0.518 87 V N -0.558 119.343 119.914 -0.021 0.000 2.924 87 V HA 0.845 4.965 4.120 -0.000 0.000 0.305 87 V C 0.709 176.805 176.094 0.003 0.000 1.073 87 V CA 0.198 62.494 62.300 -0.006 0.000 1.098 87 V CB 1.465 33.284 31.823 -0.007 0.000 1.000 87 V HN 0.796 nan 8.190 nan 0.000 0.484 88 T N -0.188 114.375 114.554 0.016 0.000 2.831 88 T HA 0.739 5.089 4.350 -0.000 0.000 0.287 88 T C 1.033 175.754 174.700 0.036 0.000 1.070 88 T CA -0.269 61.843 62.100 0.019 0.000 1.010 88 T CB 1.437 70.312 68.868 0.013 0.000 1.264 88 T HN 1.357 nan 8.240 nan 0.000 0.532 89 A N 0.124 122.966 122.820 0.036 0.000 2.076 89 A HA 0.229 4.549 4.320 -0.000 0.000 0.220 89 A C 2.329 179.946 177.584 0.056 0.000 1.160 89 A CA 1.779 53.846 52.037 0.051 0.000 0.653 89 A CB -1.485 17.539 19.000 0.041 0.000 0.801 89 A HN 1.357 nan 8.150 nan 0.000 0.455 90 A N -0.919 121.928 122.820 0.044 0.000 2.239 90 A HA -0.004 4.316 4.320 -0.000 0.000 0.209 90 A C 1.244 178.860 177.584 0.054 0.000 1.171 90 A CA 1.290 53.352 52.037 0.042 0.000 0.768 90 A CB -0.196 18.823 19.000 0.031 0.000 0.790 90 A HN 0.457 nan 8.150 nan 0.000 0.478 91 D N -1.052 119.394 120.400 0.077 0.000 2.441 91 D HA 0.049 4.689 4.640 -0.000 0.000 0.210 91 D C -0.059 176.358 176.300 0.194 0.000 1.102 91 D CA 0.324 54.401 54.000 0.127 0.000 0.840 91 D CB 0.118 40.995 40.800 0.128 0.000 0.990 91 D HN 0.167 nan 8.370 nan 0.000 0.505 92 T N 1.786 116.425 114.554 0.142 0.000 2.831 92 T HA 0.403 4.753 4.350 -0.000 0.000 0.291 92 T C 0.228 175.009 174.700 0.135 0.000 0.981 92 T CA 0.218 62.410 62.100 0.153 0.000 1.174 92 T CB 0.720 69.663 68.868 0.124 0.000 0.929 92 T HN 0.180 nan 8.240 nan 0.000 0.532 93 A N 3.073 126.001 122.820 0.180 0.000 2.522 93 A HA 0.556 4.876 4.320 -0.000 0.000 0.291 93 A C -0.967 176.697 177.584 0.132 0.000 1.039 93 A CA -0.849 51.229 52.037 0.068 0.000 0.643 93 A CB 0.722 19.635 19.000 -0.144 0.000 1.310 93 A HN 0.560 nan 8.150 nan 0.000 0.436 94 V N 1.431 121.360 119.914 0.024 0.000 2.488 94 V HA 0.369 4.489 4.120 -0.000 0.000 0.277 94 V C -0.938 175.114 176.094 -0.069 0.000 1.046 94 V CA 0.283 62.570 62.300 -0.022 0.000 0.986 94 V CB 0.209 31.945 31.823 -0.145 0.000 0.989 94 V HN 0.625 nan 8.190 nan 0.000 0.475 95 Y N 4.508 124.738 120.300 -0.118 0.000 2.341 95 Y HA 0.585 5.134 4.550 -0.000 0.000 0.337 95 Y C -0.282 175.632 175.900 0.024 0.000 1.014 95 Y CA -0.820 57.311 58.100 0.053 0.000 1.111 95 Y CB 1.248 39.788 38.460 0.132 0.000 1.194 95 Y HN 0.522 nan 8.280 nan 0.000 0.462 96 Y N 1.709 122.262 120.300 0.422 0.000 2.393 96 Y HA 0.497 5.047 4.550 -0.000 0.000 0.341 96 Y C 0.158 176.059 175.900 0.001 0.000 0.988 96 Y CA -1.285 56.977 58.100 0.270 0.000 1.078 96 Y CB 1.292 39.962 38.460 0.352 0.000 1.203 96 Y HN 0.725 nan 8.280 nan 0.000 0.453 97 c N 1.120 119.602 118.600 -0.198 0.000 2.405 97 c HA 0.997 5.567 4.570 -0.000 0.000 0.365 97 c C 0.098 174.034 174.090 -0.258 0.000 1.233 97 c CA -0.566 55.351 56.329 -0.687 0.000 2.230 97 c CB -0.051 41.801 42.510 -1.097 0.000 2.443 97 c HN 1.004 nan 8.230 nan 0.000 0.556 98 A N 2.754 125.423 122.820 -0.251 0.000 2.606 98 A HA 0.833 5.153 4.320 -0.000 0.000 0.293 98 A C -0.923 176.645 177.584 -0.026 0.000 1.082 98 A CA -0.688 51.156 52.037 -0.321 0.000 0.685 98 A CB 1.239 19.586 19.000 -1.087 0.000 1.284 98 A HN 1.034 nan 8.150 nan 0.000 0.408 99 R N 1.174 121.673 120.500 -0.001 0.000 2.338 99 R HA 0.621 4.961 4.340 -0.000 0.000 0.317 99 R C -1.580 174.724 176.300 0.006 0.000 0.968 99 R CA -0.322 55.758 56.100 -0.033 0.000 0.849 99 R CB 1.357 31.622 30.300 -0.057 0.000 1.128 99 R HN 0.516 nan 8.270 nan 0.000 0.448 100 V N 3.057 122.948 119.914 -0.038 0.000 2.394 100 V HA 0.171 4.291 4.120 -0.000 0.000 0.282 100 V C 0.182 176.210 176.094 -0.110 0.000 1.031 100 V CA -0.388 61.872 62.300 -0.066 0.000 0.881 100 V CB 1.611 33.378 31.823 -0.094 0.000 0.982 100 V HN 0.759 nan 8.190 nan 0.000 0.451 101 S N 4.848 120.523 115.700 -0.042 0.000 2.464 101 S HA 0.352 4.822 4.470 -0.000 0.000 0.313 101 S C 1.180 175.659 174.600 -0.202 0.000 1.078 101 S CA -0.593 57.624 58.200 0.029 0.000 1.096 101 S CB -0.169 63.120 63.200 0.150 0.000 1.032 101 S HN 0.538 nan 8.310 nan 0.000 0.498 102 I N 3.501 123.812 120.570 -0.431 0.000 2.248 102 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 102 I C 0.996 176.740 176.117 -0.622 0.000 1.107 102 I CA 1.616 62.515 61.300 -0.670 0.000 1.373 102 I CB -0.241 37.138 38.000 -1.035 0.000 1.055 102 I HN 0.583 nan 8.210 nan 0.000 0.418 103 F N -0.018 119.778 119.950 -0.256 0.000 2.664 103 F HA 0.314 4.841 4.527 -0.000 0.000 0.303 103 F C 1.518 177.243 175.800 -0.125 0.000 1.092 103 F CA 0.060 57.948 58.000 -0.187 0.000 1.305 103 F CB 0.114 38.992 39.000 -0.204 0.000 1.054 103 F HN -0.072 nan 8.300 nan 0.000 0.565 104 G N -0.115 108.693 108.800 0.014 0.000 3.069 104 G HA2 0.188 4.148 3.960 -0.000 0.000 0.205 104 G HA3 0.188 4.148 3.960 -0.000 0.000 0.205 104 G C 1.145 176.032 174.900 -0.021 0.000 1.771 104 G CA 0.398 45.510 45.100 0.020 0.000 0.739 104 G HN -0.032 nan 8.290 nan 0.000 0.784 105 V N -0.909 118.995 119.914 -0.016 0.000 2.913 105 V HA 0.305 4.425 4.120 -0.000 0.000 0.260 105 V C 1.998 178.041 176.094 -0.085 0.000 1.098 105 V CA 1.334 63.612 62.300 -0.037 0.000 1.121 105 V CB -0.965 30.848 31.823 -0.016 0.000 0.714 105 V HN 2.014 nan 8.190 nan 0.000 0.487 106 G N -0.451 108.274 108.800 -0.125 0.000 2.179 106 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 106 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 106 G C 0.212 174.979 174.900 -0.222 0.000 1.010 106 G CA 1.009 45.994 45.100 -0.192 0.000 0.736 106 G HN 1.223 nan 8.290 nan 0.000 0.513 107 T N -1.756 112.676 114.554 -0.204 0.000 2.739 107 T HA 0.558 4.908 4.350 -0.000 0.000 0.303 107 T C -0.789 173.797 174.700 -0.190 0.000 1.389 107 T CA -0.729 61.187 62.100 -0.308 0.000 1.001 107 T CB 0.459 69.187 68.868 -0.234 0.000 1.436 107 T HN 0.554 nan 8.240 nan 0.000 0.500 108 F N 3.232 123.160 119.950 -0.037 0.000 2.571 108 F HA 0.188 4.714 4.527 -0.000 0.000 0.390 108 F C 1.441 177.246 175.800 0.008 0.000 1.043 108 F CA -0.258 57.680 58.000 -0.104 0.000 1.164 108 F CB 0.122 38.993 39.000 -0.215 0.000 1.049 108 F HN 0.610 nan 8.300 nan 0.000 0.552 109 D N 1.175 121.660 120.400 0.142 0.000 2.652 109 D HA -0.002 4.638 4.640 -0.000 0.000 0.261 109 D C -0.274 176.022 176.300 -0.007 0.000 1.024 109 D CA 0.557 54.593 54.000 0.059 0.000 0.958 109 D CB -0.516 40.281 40.800 -0.005 0.000 1.113 109 D HN 0.343 nan 8.370 nan 0.000 0.471 110 Y N -0.875 119.484 120.300 0.098 0.000 2.361 110 Y HA 0.475 5.025 4.550 -0.000 0.000 0.332 110 Y C -0.700 175.223 175.900 0.038 0.000 1.101 110 Y CA -0.805 57.381 58.100 0.143 0.000 1.137 110 Y CB 1.272 39.781 38.460 0.082 0.000 1.207 110 Y HN -0.083 nan 8.280 nan 0.000 0.463 111 W N 0.625 122.023 121.300 0.165 0.000 3.022 111 W HA 0.621 5.281 4.660 -0.000 0.000 0.335 111 W C 0.165 176.764 176.519 0.133 0.000 1.133 111 W CA -1.350 56.047 57.345 0.086 0.000 1.219 111 W CB 1.293 30.724 29.460 -0.047 0.000 1.409 111 W HN 0.705 nan 8.180 nan 0.000 0.507 112 G N 1.439 110.461 108.800 0.370 0.000 2.653 112 G HA2 0.215 4.175 3.960 -0.000 0.000 0.265 112 G HA3 0.215 4.175 3.960 -0.000 0.000 0.265 112 G C 0.800 175.930 174.900 0.382 0.000 1.237 112 G CA -0.245 45.028 45.100 0.289 0.000 0.946 112 G HN 0.539 nan 8.290 nan 0.000 0.522 113 Q N -0.317 119.634 119.800 0.252 0.000 2.245 113 Q HA 0.192 4.532 4.340 -0.000 0.000 0.201 113 Q C 0.945 177.064 176.000 0.198 0.000 0.955 113 Q CA 1.156 57.096 55.803 0.228 0.000 0.870 113 Q CB -0.501 28.311 28.738 0.124 0.000 0.945 113 Q HN 1.900 nan 8.270 nan 0.000 0.461 114 G N 1.131 109.973 108.800 0.070 0.000 2.777 114 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 114 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 114 G C -0.451 174.381 174.900 -0.114 0.000 1.177 114 G CA -0.192 44.743 45.100 -0.275 0.000 0.775 114 G HN 0.599 nan 8.290 nan 0.000 0.613 115 T N -0.415 114.103 114.554 -0.061 0.000 2.876 115 T HA 0.655 5.005 4.350 -0.000 0.000 0.289 115 T C -0.112 174.592 174.700 0.007 0.000 1.014 115 T CA -0.832 61.256 62.100 -0.020 0.000 0.986 115 T CB 2.268 71.133 68.868 -0.004 0.000 1.021 115 T HN 1.554 nan 8.240 nan 0.000 0.458 116 L N 3.351 124.573 121.223 -0.002 0.000 2.319 116 L HA 0.561 4.900 4.340 -0.000 0.000 0.280 116 L C -0.732 176.152 176.870 0.022 0.000 1.099 116 L CA -0.109 54.748 54.840 0.028 0.000 0.828 116 L CB 0.489 42.547 42.059 -0.003 0.000 1.150 116 L HN 0.642 nan 8.230 nan 0.000 0.442 117 V N 4.401 124.357 119.914 0.069 0.000 2.398 117 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 117 V C 0.229 176.367 176.094 0.072 0.000 1.026 117 V CA -0.547 61.759 62.300 0.010 0.000 0.868 117 V CB 1.516 33.262 31.823 -0.129 0.000 0.982 117 V HN 0.828 nan 8.190 nan 0.000 0.443 118 T N 4.439 119.028 114.554 0.057 0.000 2.771 118 T HA 0.513 4.862 4.350 -0.000 0.000 0.281 118 T C -0.255 174.519 174.700 0.124 0.000 0.982 118 T CA -0.308 61.855 62.100 0.105 0.000 0.978 118 T CB 1.478 70.404 68.868 0.097 0.000 0.930 118 T HN 0.381 nan 8.240 nan 0.000 0.447 119 V N 3.428 123.419 119.914 0.129 0.000 2.350 119 V HA 0.751 4.871 4.120 -0.000 0.000 0.276 119 V C 0.129 176.298 176.094 0.126 0.000 1.028 119 V CA -0.444 61.918 62.300 0.104 0.000 0.860 119 V CB 1.050 32.915 31.823 0.070 0.000 0.990 119 V HN 0.920 nan 8.190 nan 0.000 0.453 120 S N 2.837 118.611 115.700 0.123 0.000 2.542 120 S HA 0.355 4.825 4.470 -0.000 0.000 0.276 120 S C 0.679 175.258 174.600 -0.036 0.000 1.148 120 S CA -0.120 58.126 58.200 0.077 0.000 0.886 120 S CB 2.250 65.588 63.200 0.231 0.000 1.109 120 S HN 0.538 nan 8.310 nan 0.000 0.458 121 S N 2.060 117.693 115.700 -0.111 0.000 2.387 121 S HA 0.208 4.678 4.470 -0.000 0.000 0.226 121 S C 1.266 175.722 174.600 -0.239 0.000 1.026 121 S CA 0.891 59.009 58.200 -0.137 0.000 0.972 121 S CB -0.586 62.545 63.200 -0.115 0.000 0.814 121 S HN 1.084 nan 8.310 nan 0.000 0.477 122 A N 1.904 124.457 122.820 -0.445 0.000 2.521 122 A HA 0.355 4.675 4.320 -0.000 0.000 0.237 122 A C 0.686 177.963 177.584 -0.513 0.000 1.087 122 A CA 0.164 51.840 52.037 -0.602 0.000 0.777 122 A CB 0.004 18.392 19.000 -1.019 0.000 1.035 122 A HN 0.504 nan 8.150 nan 0.000 0.510 123 S N -0.488 115.039 115.700 -0.288 0.000 2.704 123 S HA 0.695 5.164 4.470 -0.000 0.000 0.305 123 S C 0.113 174.771 174.600 0.096 0.000 1.107 123 S CA -0.005 58.154 58.200 -0.069 0.000 0.993 123 S CB 0.959 64.148 63.200 -0.019 0.000 1.110 123 S HN 1.554 nan 8.310 nan 0.000 0.534 124 T N -0.923 113.762 114.554 0.219 0.000 2.930 124 T HA 0.423 4.773 4.350 -0.000 0.000 0.306 124 T C -0.424 174.420 174.700 0.240 0.000 1.045 124 T CA -0.445 61.843 62.100 0.314 0.000 1.134 124 T CB 0.056 69.053 68.868 0.216 0.000 0.961 124 T HN 0.857 nan 8.240 nan 0.000 0.545 125 K N 1.423 122.011 120.400 0.313 0.000 2.557 125 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 125 K C 0.008 176.753 176.600 0.241 0.000 0.933 125 K CA -0.764 55.658 56.287 0.225 0.000 0.820 125 K CB 1.688 34.288 32.500 0.166 0.000 1.330 125 K HN 0.943 nan 8.250 nan 0.000 0.432 126 G N 3.647 112.545 108.800 0.164 0.000 2.483 126 G HA2 0.337 4.297 3.960 -0.000 0.000 0.248 126 G HA3 0.337 4.297 3.960 -0.000 0.000 0.248 126 G C -2.403 172.504 174.900 0.011 0.000 1.248 126 G CA -0.865 44.290 45.100 0.093 0.000 0.838 126 G HN 0.403 nan 8.290 nan 0.000 0.566 127 P HA 0.221 nan 4.420 nan 0.000 0.281 127 P C -0.271 176.972 177.300 -0.095 0.000 1.249 127 P CA -0.476 62.591 63.100 -0.055 0.000 0.810 127 P CB 1.679 33.282 31.700 -0.162 0.000 1.008 128 S N 1.228 116.850 115.700 -0.130 0.000 2.422 128 S HA 0.244 4.713 4.470 -0.000 0.000 0.283 128 S C -0.181 174.156 174.600 -0.438 0.000 1.163 128 S CA -0.485 57.571 58.200 -0.241 0.000 1.054 128 S CB -0.686 62.362 63.200 -0.252 0.000 0.967 128 S HN 0.176 nan 8.310 nan 0.000 0.499 129 V N 8.349 128.079 119.914 -0.307 0.000 2.350 129 V HA 0.601 4.721 4.120 -0.000 0.000 0.276 129 V C -0.214 175.790 176.094 -0.149 0.000 1.028 129 V CA -0.470 61.672 62.300 -0.263 0.000 0.860 129 V CB -0.160 31.582 31.823 -0.136 0.000 0.990 129 V HN 0.798 nan 8.190 nan 0.000 0.453 130 F N 4.480 124.446 119.950 0.026 0.000 2.645 130 F HA 0.828 5.355 4.527 -0.000 0.000 0.310 130 F C -2.928 172.905 175.800 0.054 0.000 1.102 130 F CA -2.780 55.242 58.000 0.035 0.000 0.952 130 F CB 2.001 41.020 39.000 0.033 0.000 1.326 130 F HN 0.249 nan 8.300 nan 0.000 0.456 131 P HA 0.216 nan 4.420 nan 0.000 0.275 131 P C -1.000 176.409 177.300 0.182 0.000 1.228 131 P CA -0.193 63.038 63.100 0.219 0.000 0.786 131 P CB 1.910 33.699 31.700 0.148 0.000 0.927 132 L N 2.110 123.440 121.223 0.178 0.000 2.321 132 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 132 L C 0.840 177.765 176.870 0.093 0.000 1.050 132 L CA -0.889 54.026 54.840 0.125 0.000 0.893 132 L CB 0.678 42.821 42.059 0.141 0.000 1.272 132 L HN 0.392 nan 8.230 nan 0.000 0.435 133 A N 5.408 128.266 122.820 0.064 0.000 2.520 133 A HA 0.436 4.756 4.320 -0.000 0.000 0.245 133 A C -1.679 175.925 177.584 0.033 0.000 1.072 133 A CA -0.792 51.276 52.037 0.051 0.000 0.761 133 A CB -0.461 18.561 19.000 0.036 0.000 1.004 133 A HN 0.466 nan 8.150 nan 0.000 0.499 144 A N 1.550 124.343 122.820 -0.045 0.000 2.354 144 A HA 1.075 5.395 4.320 -0.000 0.000 0.321 144 A C 0.172 177.702 177.584 -0.090 0.000 1.125 144 A CA -0.279 51.726 52.037 -0.053 0.000 0.799 144 A CB 1.253 20.226 19.000 -0.045 0.000 1.293 144 A HN 2.178 nan 8.150 nan 0.000 0.452 145 A N 1.190 123.965 122.820 -0.075 0.000 2.311 145 A HA 0.677 4.997 4.320 -0.000 0.000 0.306 145 A C -0.472 177.059 177.584 -0.088 0.000 1.189 145 A CA -0.399 51.588 52.037 -0.084 0.000 0.791 145 A CB 0.035 19.019 19.000 -0.027 0.000 1.172 145 A HN 0.995 nan 8.150 nan 0.000 0.481 146 L N 1.503 122.630 121.223 -0.160 0.000 2.267 146 L HA 1.080 5.419 4.340 -0.000 0.000 0.264 146 L C 0.637 177.475 176.870 -0.053 0.000 1.021 146 L CA -0.593 54.176 54.840 -0.118 0.000 0.861 146 L CB 1.054 42.974 42.059 -0.233 0.000 1.443 146 L HN 1.081 nan 8.230 nan 0.000 0.475 147 G N -1.503 107.364 108.800 0.110 0.000 2.337 147 G HA2 0.451 4.411 3.960 -0.000 0.000 0.298 147 G HA3 0.451 4.411 3.960 -0.000 0.000 0.298 147 G C -1.765 173.364 174.900 0.381 0.000 1.335 147 G CA -0.284 45.008 45.100 0.320 0.000 0.875 147 G HN 1.252 nan 8.290 nan 0.000 0.579 148 c N -1.129 117.693 118.600 0.369 0.000 2.880 148 c HA 0.822 5.392 4.570 -0.000 0.000 0.320 148 c C -0.583 173.625 174.090 0.197 0.000 1.176 148 c CA -1.147 55.332 56.329 0.250 0.000 1.390 148 c CB 0.702 43.310 42.510 0.162 0.000 1.846 148 c HN 1.215 nan 8.230 nan 0.000 0.478 149 L N 3.399 124.750 121.223 0.213 0.000 2.290 149 L HA 0.671 5.011 4.340 -0.000 0.000 0.284 149 L C -0.199 176.637 176.870 -0.056 0.000 1.078 149 L CA -0.005 54.923 54.840 0.146 0.000 0.815 149 L CB 1.313 43.556 42.059 0.307 0.000 1.162 149 L HN 0.723 nan 8.230 nan 0.000 0.435 150 V N 5.240 125.143 119.914 -0.018 0.000 2.294 150 V HA 0.657 4.777 4.120 -0.000 0.000 0.272 150 V C 0.341 176.457 176.094 0.037 0.000 1.027 150 V CA -0.418 61.850 62.300 -0.053 0.000 0.823 150 V CB 0.401 32.213 31.823 -0.017 0.000 1.030 150 V HN 0.823 nan 8.190 nan 0.000 0.457 151 K N 1.753 122.096 120.400 -0.094 0.000 2.259 151 K HA 0.676 4.996 4.320 -0.000 0.000 0.252 151 K C -0.048 176.559 176.600 0.012 0.000 0.936 151 K CA -0.615 55.650 56.287 -0.038 0.000 0.810 151 K CB 0.859 33.294 32.500 -0.108 0.000 1.143 151 K HN 0.672 nan 8.250 nan 0.000 0.427 152 D N 0.134 120.535 120.400 0.003 0.000 2.897 152 D HA -0.128 4.512 4.640 -0.000 0.000 0.250 152 D C -0.597 175.750 176.300 0.077 0.000 1.086 152 D CA 1.793 55.790 54.000 -0.005 0.000 0.799 152 D CB -2.058 38.742 40.800 -0.000 0.000 1.043 152 D HN 0.841 nan 8.370 nan 0.000 0.427 153 Y N -1.540 118.772 120.300 0.020 0.000 2.545 153 Y HA 0.816 5.366 4.550 -0.000 0.000 0.348 153 Y C -1.224 174.822 175.900 0.243 0.000 1.002 153 Y CA -1.697 56.406 58.100 0.006 0.000 1.039 153 Y CB 1.670 39.958 38.460 -0.288 0.000 1.271 153 Y HN -0.014 nan 8.280 nan 0.000 0.467 154 F N 3.691 123.817 119.950 0.292 0.000 2.641 154 F HA 0.697 5.224 4.527 -0.000 0.000 0.308 154 F C -2.812 173.229 175.800 0.401 0.000 1.105 154 F CA -2.253 55.947 58.000 0.333 0.000 0.964 154 F CB 2.463 41.578 39.000 0.192 0.000 1.294 154 F HN 0.431 nan 8.300 nan 0.000 0.442 155 P HA 0.089 nan 4.420 nan 0.000 0.289 155 P C -0.833 176.409 177.300 -0.097 0.000 1.299 155 P CA 0.078 62.736 63.100 -0.736 0.000 0.766 155 P CB 0.694 32.023 31.700 -0.619 0.000 1.226 156 E N -0.199 119.809 120.200 -0.320 0.000 2.499 156 E HA 0.202 4.552 4.350 -0.000 0.000 0.207 156 E C -1.852 174.710 176.600 -0.064 0.000 1.034 156 E CA -1.447 54.855 56.400 -0.162 0.000 1.098 156 E CB -0.735 28.440 29.700 -0.876 0.000 1.148 156 E HN 0.240 nan 8.360 nan 0.000 0.447 157 P HA 0.158 nan 4.420 nan 0.000 0.282 157 P C -1.021 176.293 177.300 0.023 0.000 1.262 157 P CA -0.279 62.803 63.100 -0.030 0.000 0.773 157 P CB 1.648 33.307 31.700 -0.069 0.000 0.879 158 V N 3.296 123.179 119.914 -0.052 0.000 2.711 158 V HA 0.522 4.641 4.120 -0.000 0.000 0.304 158 V C -0.642 175.387 176.094 -0.108 0.000 1.097 158 V CA -0.251 61.954 62.300 -0.159 0.000 0.906 158 V CB 2.372 33.871 31.823 -0.540 0.000 1.015 158 V HN 0.774 nan 8.190 nan 0.000 0.427 159 T N 3.027 117.519 114.554 -0.103 0.000 2.887 159 T HA 0.842 5.192 4.350 -0.000 0.000 0.288 159 T C -0.873 173.764 174.700 -0.105 0.000 1.021 159 T CA -0.742 61.310 62.100 -0.080 0.000 1.000 159 T CB 1.786 70.618 68.868 -0.061 0.000 1.034 159 T HN 1.280 nan 8.240 nan 0.000 0.467 160 V N 1.286 121.142 119.914 -0.096 0.000 2.851 160 V HA 0.850 4.970 4.120 -0.000 0.000 0.307 160 V C -0.808 175.199 176.094 -0.146 0.000 1.129 160 V CA 0.025 62.233 62.300 -0.154 0.000 0.932 160 V CB 1.840 33.566 31.823 -0.162 0.000 1.024 160 V HN 1.554 nan 8.190 nan 0.000 0.426 161 S N 4.389 119.950 115.700 -0.231 0.000 2.704 161 S HA 0.841 5.311 4.470 -0.000 0.000 0.296 161 S C -1.622 172.779 174.600 -0.332 0.000 1.138 161 S CA -0.800 57.311 58.200 -0.148 0.000 0.875 161 S CB 1.877 65.044 63.200 -0.055 0.000 1.151 161 S HN 0.885 nan 8.310 nan 0.000 0.500 162 W N 1.430 122.739 121.300 0.015 0.000 2.538 162 W HA 0.535 5.194 4.660 -0.000 0.000 0.322 162 W C 0.592 177.139 176.519 0.047 0.000 1.028 162 W CA -0.065 57.305 57.345 0.041 0.000 1.228 162 W CB 1.038 30.528 29.460 0.051 0.000 1.356 162 W HN 0.936 nan 8.180 nan 0.000 0.452 163 N N 0.883 119.733 118.700 0.250 0.000 2.858 163 N HA -0.305 4.435 4.740 -0.000 0.000 0.221 163 N C 0.795 176.342 175.510 0.062 0.000 0.175 163 N CA 2.795 55.932 53.050 0.146 0.000 4.001 163 N CB -1.512 37.066 38.487 0.152 0.000 0.946 163 N HN 0.479 nan 8.380 nan 0.000 0.234 164 S N -1.996 113.740 115.700 0.060 0.000 2.933 164 S HA 0.525 4.994 4.470 -0.000 0.000 0.236 164 S C 0.800 175.416 174.600 0.027 0.000 0.836 164 S CA 1.026 59.241 58.200 0.024 0.000 1.298 164 S CB 0.748 63.959 63.200 0.019 0.000 1.243 164 S HN 1.568 nan 8.310 nan 0.000 0.607 165 G N 0.890 109.721 108.800 0.052 0.000 2.159 165 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.227 165 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.227 165 G C 0.773 175.713 174.900 0.067 0.000 0.986 165 G CA -0.069 45.065 45.100 0.056 0.000 0.651 165 G HN 1.536 nan 8.290 nan 0.000 0.523 166 A N -0.837 122.032 122.820 0.082 0.000 2.278 166 A HA 0.706 5.025 4.320 -0.000 0.000 0.212 166 A C 0.608 178.246 177.584 0.090 0.000 1.213 166 A CA 1.126 53.206 52.037 0.071 0.000 0.840 166 A CB 0.193 19.229 19.000 0.059 0.000 0.866 166 A HN 1.262 nan 8.150 nan 0.000 0.489 167 L N 0.051 121.351 121.223 0.130 0.000 2.518 167 L HA 0.414 4.754 4.340 -0.000 0.000 0.262 167 L C 0.691 177.618 176.870 0.095 0.000 0.982 167 L CA 0.509 55.421 54.840 0.120 0.000 0.873 167 L CB 1.601 43.773 42.059 0.188 0.000 1.198 167 L HN 0.210 nan 8.230 nan 0.000 0.427 168 T N -1.923 112.650 114.554 0.032 0.000 2.955 168 T HA 0.257 4.607 4.350 -0.000 0.000 0.251 168 T C 0.732 175.398 174.700 -0.056 0.000 1.002 168 T CA 0.047 62.151 62.100 0.006 0.000 0.970 168 T CB 0.114 68.988 68.868 0.010 0.000 1.091 168 T HN 0.402 nan 8.240 nan 0.000 0.495 169 S N 1.150 116.810 115.700 -0.067 0.000 2.565 169 S HA 0.506 4.976 4.470 -0.000 0.000 0.276 169 S C 1.421 175.924 174.600 -0.160 0.000 1.326 169 S CA 0.179 58.321 58.200 -0.096 0.000 1.045 169 S CB 0.544 63.706 63.200 -0.063 0.000 0.918 169 S HN 0.939 nan 8.310 nan 0.000 0.505 170 G N 1.550 110.231 108.800 -0.199 0.000 2.203 170 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.263 170 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.263 170 G C 0.048 174.690 174.900 -0.429 0.000 1.012 170 G CA 0.186 45.123 45.100 -0.271 0.000 0.749 170 G HN 0.668 nan 8.290 nan 0.000 0.512 171 V N 2.157 121.809 119.914 -0.438 0.000 2.432 171 V HA 0.463 4.583 4.120 -0.000 0.000 0.275 171 V C 0.194 175.960 176.094 -0.546 0.000 1.043 171 V CA -0.671 61.399 62.300 -0.383 0.000 0.925 171 V CB 1.289 33.014 31.823 -0.165 0.000 0.985 171 V HN 0.376 nan 8.190 nan 0.000 0.466 172 H N 2.453 121.444 119.070 -0.132 0.000 2.646 172 H HA 0.379 4.935 4.556 -0.000 0.000 0.328 172 H C -0.493 174.678 175.328 -0.263 0.000 0.998 172 H CA -0.465 55.421 56.048 -0.270 0.000 1.225 172 H CB 1.874 31.369 29.762 -0.444 0.000 1.457 172 H HN 0.509 nan 8.280 nan 0.000 0.505 173 T N 5.229 119.720 114.554 -0.105 0.000 2.801 173 T HA 0.243 4.593 4.350 -0.000 0.000 0.306 173 T C 0.450 175.109 174.700 -0.067 0.000 1.020 173 T CA -0.515 61.576 62.100 -0.015 0.000 0.948 173 T CB -0.225 68.674 68.868 0.053 0.000 0.962 173 T HN 0.207 nan 8.240 nan 0.000 0.465 174 F N 4.794 124.812 119.950 0.113 0.000 2.496 174 F HA 0.293 4.819 4.527 -0.000 0.000 0.344 174 F C -1.145 174.702 175.800 0.077 0.000 1.155 174 F CA -1.740 56.312 58.000 0.087 0.000 1.302 174 F CB 0.181 39.229 39.000 0.080 0.000 1.159 174 F HN 0.337 nan 8.300 nan 0.000 0.595 175 P HA 0.236 nan 4.420 nan 0.000 0.274 175 P C -1.108 176.303 177.300 0.185 0.000 1.237 175 P CA -0.445 62.759 63.100 0.173 0.000 0.793 175 P CB 0.766 32.547 31.700 0.135 0.000 0.977 176 A N 1.711 124.623 122.820 0.152 0.000 2.286 176 A HA 0.564 4.883 4.320 -0.000 0.000 0.286 176 A C 0.184 177.872 177.584 0.173 0.000 1.097 176 A CA -0.449 51.691 52.037 0.172 0.000 0.821 176 A CB 0.290 19.399 19.000 0.182 0.000 1.076 176 A HN 0.438 nan 8.150 nan 0.000 0.490 177 V N -0.566 119.444 119.914 0.160 0.000 2.919 177 V HA 0.735 4.855 4.120 -0.000 0.000 0.316 177 V C -0.483 175.661 176.094 0.084 0.000 1.077 177 V CA -1.015 61.359 62.300 0.123 0.000 0.977 177 V CB 1.400 33.253 31.823 0.049 0.000 1.039 177 V HN 0.867 nan 8.190 nan 0.000 0.441 178 L N 2.825 124.038 121.223 -0.017 0.000 2.257 178 L HA 0.530 4.870 4.340 -0.000 0.000 0.290 178 L C 0.212 176.974 176.870 -0.179 0.000 1.044 178 L CA 0.255 54.930 54.840 -0.275 0.000 0.810 178 L CB 0.888 42.769 42.059 -0.296 0.000 1.193 178 L HN 0.883 nan 8.230 nan 0.000 0.425 179 Q N 1.848 121.527 119.800 -0.201 0.000 2.368 179 Q HA 0.182 4.521 4.340 -0.000 0.000 0.237 179 Q C 1.305 177.228 176.000 -0.127 0.000 0.987 179 Q CA 0.441 56.167 55.803 -0.128 0.000 0.896 179 Q CB 0.871 29.544 28.738 -0.108 0.000 1.241 179 Q HN 0.829 nan 8.270 nan 0.000 0.485 180 S N -0.493 115.156 115.700 -0.085 0.000 2.493 180 S HA -0.181 4.289 4.470 -0.000 0.000 0.243 180 S C 1.594 176.145 174.600 -0.081 0.000 0.991 180 S CA 1.204 59.360 58.200 -0.073 0.000 0.957 180 S CB -0.328 62.843 63.200 -0.050 0.000 0.756 180 S HN 0.663 nan 8.310 nan 0.000 0.521 181 S N 0.210 115.855 115.700 -0.092 0.000 2.603 181 S HA 0.423 4.892 4.470 -0.000 0.000 0.220 181 S C 1.645 176.169 174.600 -0.126 0.000 0.967 181 S CA 0.478 58.622 58.200 -0.092 0.000 0.920 181 S CB -0.657 62.497 63.200 -0.076 0.000 0.773 181 S HN 1.448 nan 8.310 nan 0.000 0.529 182 G N 0.517 109.220 108.800 -0.161 0.000 2.176 182 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 182 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 182 G C -0.083 174.677 174.900 -0.233 0.000 0.979 182 G CA 0.369 45.349 45.100 -0.200 0.000 0.641 182 G HN 0.548 nan 8.290 nan 0.000 0.530 183 L N -0.493 120.597 121.223 -0.221 0.000 2.352 183 L HA 0.717 5.057 4.340 -0.000 0.000 0.269 183 L C 0.409 177.047 176.870 -0.388 0.000 1.034 183 L CA -1.528 53.197 54.840 -0.191 0.000 0.806 183 L CB 0.935 42.935 42.059 -0.098 0.000 1.244 183 L HN 0.067 nan 8.230 nan 0.000 0.447 184 Y N 0.005 120.101 120.300 -0.340 0.000 2.376 184 Y HA 0.469 5.019 4.550 -0.000 0.000 0.325 184 Y C 0.452 175.992 175.900 -0.600 0.000 1.199 184 Y CA 0.007 57.778 58.100 -0.549 0.000 1.206 184 Y CB 1.980 39.945 38.460 -0.824 0.000 1.229 184 Y HN 0.477 nan 8.280 nan 0.000 0.480 185 S N 2.916 118.541 115.700 -0.124 0.000 2.564 185 S HA 0.808 5.278 4.470 -0.000 0.000 0.274 185 S C -1.876 172.804 174.600 0.133 0.000 1.124 185 S CA -0.637 57.570 58.200 0.012 0.000 0.869 185 S CB 1.113 64.316 63.200 0.005 0.000 1.105 185 S HN 0.674 nan 8.310 nan 0.000 0.472 186 L N 2.110 123.449 121.223 0.194 0.000 2.556 186 L HA 0.710 5.050 4.340 -0.000 0.000 0.257 186 L C -1.176 175.801 176.870 0.180 0.000 0.955 186 L CA -0.160 54.804 54.840 0.207 0.000 0.850 186 L CB 2.102 44.322 42.059 0.269 0.000 1.398 186 L HN 0.674 nan 8.230 nan 0.000 0.412 187 S N 1.351 117.181 115.700 0.217 0.000 2.503 187 S HA 0.690 5.160 4.470 -0.000 0.000 0.301 187 S C -1.059 173.758 174.600 0.362 0.000 1.087 187 S CA -0.450 57.902 58.200 0.253 0.000 1.042 187 S CB 1.862 65.184 63.200 0.203 0.000 1.043 187 S HN 0.559 nan 8.310 nan 0.000 0.489 188 S N 1.982 117.873 115.700 0.319 0.000 2.605 188 S HA 0.707 5.176 4.470 -0.000 0.000 0.308 188 S C -0.836 174.021 174.600 0.428 0.000 1.113 188 S CA -0.607 57.809 58.200 0.360 0.000 1.049 188 S CB 0.555 63.939 63.200 0.306 0.000 1.001 188 S HN 0.640 nan 8.310 nan 0.000 0.480 189 V N 2.529 122.635 119.914 0.321 0.000 2.823 189 V HA 0.965 5.085 4.120 -0.000 0.000 0.312 189 V C -0.767 175.290 176.094 -0.061 0.000 1.072 189 V CA -0.687 61.717 62.300 0.174 0.000 0.937 189 V CB 1.547 33.510 31.823 0.233 0.000 1.013 189 V HN 0.542 nan 8.190 nan 0.000 0.430 190 V N 1.971 121.711 119.914 -0.290 0.000 2.962 190 V HA 0.757 4.877 4.120 -0.000 0.000 0.313 190 V C 0.104 176.005 176.094 -0.322 0.000 1.099 190 V CA -0.133 61.908 62.300 -0.432 0.000 0.971 190 V CB 2.472 33.790 31.823 -0.842 0.000 1.028 190 V HN 1.177 nan 8.190 nan 0.000 0.430 191 T N 0.616 115.020 114.554 -0.249 0.000 2.797 191 T HA 0.851 5.201 4.350 -0.000 0.000 0.279 191 T C -0.491 174.087 174.700 -0.204 0.000 0.991 191 T CA -0.647 61.343 62.100 -0.183 0.000 0.979 191 T CB 1.518 70.335 68.868 -0.086 0.000 0.943 191 T HN 1.132 nan 8.240 nan 0.000 0.444 192 V N -0.889 118.912 119.914 -0.189 0.000 3.160 192 V HA 0.836 4.956 4.120 -0.000 0.000 0.310 192 V C -3.169 172.889 176.094 -0.060 0.000 1.181 192 V CA -3.218 58.998 62.300 -0.141 0.000 1.047 192 V CB 1.273 32.956 31.823 -0.234 0.000 1.068 192 V HN 0.649 nan 8.190 nan 0.000 0.441 193 P HA 0.234 nan 4.420 nan 0.000 0.269 193 P C 0.799 178.107 177.300 0.014 0.000 1.209 193 P CA 0.345 63.449 63.100 0.007 0.000 0.776 193 P CB 0.960 32.675 31.700 0.025 0.000 0.876 194 S N 1.430 117.135 115.700 0.008 0.000 2.355 194 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 194 S C 1.758 176.372 174.600 0.023 0.000 1.031 194 S CA 1.743 59.950 58.200 0.010 0.000 0.993 194 S CB -0.745 62.458 63.200 0.005 0.000 0.859 194 S HN 0.632 nan 8.310 nan 0.000 0.453 195 S N -0.081 115.633 115.700 0.022 0.000 2.547 195 S HA 0.093 4.562 4.470 -0.000 0.000 0.235 195 S C 1.676 176.298 174.600 0.036 0.000 0.980 195 S CA 0.885 59.099 58.200 0.024 0.000 0.941 195 S CB -0.256 62.954 63.200 0.017 0.000 0.763 195 S HN 0.326 nan 8.310 nan 0.000 0.532 196 S N 0.661 116.394 115.700 0.055 0.000 2.528 196 S HA 0.332 4.802 4.470 -0.000 0.000 0.219 196 S C 0.534 175.206 174.600 0.120 0.000 0.985 196 S CA -0.350 57.901 58.200 0.084 0.000 0.914 196 S CB -0.539 62.734 63.200 0.123 0.000 0.776 196 S HN 0.524 nan 8.310 nan 0.000 0.526 197 L N 1.203 122.497 121.223 0.118 0.000 2.499 197 L HA 0.363 4.703 4.340 -0.000 0.000 0.273 197 L C 1.606 178.516 176.870 0.067 0.000 1.195 197 L CA 0.394 55.308 54.840 0.123 0.000 0.882 197 L CB 0.062 42.175 42.059 0.089 0.000 1.133 197 L HN 0.368 nan 8.230 nan 0.000 0.483 198 G N 1.837 110.669 108.800 0.054 0.000 3.211 198 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.206 198 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.206 198 G C 0.439 175.335 174.900 -0.006 0.000 1.418 198 G CA 0.034 45.148 45.100 0.023 0.000 0.958 198 G HN 0.592 nan 8.290 nan 0.000 0.567 199 T N 1.502 116.047 114.554 -0.015 0.000 2.773 199 T HA 0.471 4.821 4.350 -0.000 0.000 0.337 199 T C 1.327 175.958 174.700 -0.116 0.000 1.086 199 T CA 1.476 63.549 62.100 -0.045 0.000 0.998 199 T CB -0.616 68.234 68.868 -0.030 0.000 1.281 199 T HN 1.913 nan 8.240 nan 0.000 0.525 200 Q N 0.699 120.410 119.800 -0.148 0.000 2.528 200 Q HA -0.045 4.295 4.340 -0.000 0.000 0.295 200 Q C 0.445 176.098 176.000 -0.579 0.000 1.163 200 Q CA 0.916 56.555 55.803 -0.274 0.000 0.997 200 Q CB -2.327 26.272 28.738 -0.232 0.000 1.103 200 Q HN 0.684 nan 8.270 nan 0.000 0.332 201 T N 0.952 115.264 114.554 -0.403 0.000 2.882 201 T HA 0.619 4.969 4.350 -0.000 0.000 0.287 201 T C -0.099 174.346 174.700 -0.426 0.000 1.014 201 T CA -0.155 61.719 62.100 -0.376 0.000 1.049 201 T CB 0.488 69.300 68.868 -0.093 0.000 1.001 201 T HN 0.551 nan 8.240 nan 0.000 0.525 202 Y N -0.100 120.267 120.300 0.111 0.000 2.409 202 Y HA 0.667 5.217 4.550 -0.000 0.000 0.339 202 Y C 0.095 176.151 175.900 0.261 0.000 1.033 202 Y CA -1.194 57.028 58.100 0.204 0.000 1.094 202 Y CB 1.266 39.844 38.460 0.196 0.000 1.210 202 Y HN 0.409 nan 8.280 nan 0.000 0.456 203 I N 3.265 124.105 120.570 0.449 0.000 2.499 203 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 203 I C -0.822 175.280 176.117 -0.026 0.000 1.048 203 I CA -0.828 60.597 61.300 0.208 0.000 1.062 203 I CB 1.392 39.446 38.000 0.090 0.000 1.238 203 I HN 0.741 nan 8.210 nan 0.000 0.426 204 c N 4.247 122.600 118.600 -0.413 0.000 2.401 204 c HA 0.608 5.178 4.570 -0.000 0.000 0.365 204 c C -0.401 173.415 174.090 -0.456 0.000 1.250 204 c CA -0.605 55.163 56.329 -0.935 0.000 2.131 204 c CB 0.429 42.169 42.510 -1.284 0.000 2.445 204 c HN 0.703 nan 8.230 nan 0.000 0.550 205 N N 2.446 120.886 118.700 -0.433 0.000 2.399 205 N HA 0.516 5.256 4.740 -0.000 0.000 0.280 205 N C -1.338 174.037 175.510 -0.224 0.000 1.008 205 N CA -0.271 52.633 53.050 -0.244 0.000 0.894 205 N CB 2.106 40.492 38.487 -0.170 0.000 1.273 205 N HN 0.679 nan 8.380 nan 0.000 0.486 206 V N 0.401 120.209 119.914 -0.176 0.000 2.350 206 V HA 0.498 4.618 4.120 -0.000 0.000 0.285 206 V C 0.459 176.481 176.094 -0.119 0.000 1.014 206 V CA -0.986 61.215 62.300 -0.164 0.000 0.831 206 V CB 0.804 32.518 31.823 -0.183 0.000 1.000 206 V HN 0.728 nan 8.190 nan 0.000 0.433 207 N N 1.298 119.936 118.700 -0.103 0.000 2.421 207 N HA 0.505 5.244 4.740 -0.000 0.000 0.285 207 N C -0.518 174.972 175.510 -0.034 0.000 1.027 207 N CA -0.660 52.351 53.050 -0.065 0.000 0.918 207 N CB 1.268 39.717 38.487 -0.063 0.000 1.152 207 N HN 0.921 nan 8.380 nan 0.000 0.485 208 H N 1.333 120.318 119.070 -0.141 0.000 2.791 208 H HA 0.372 4.928 4.556 -0.000 0.000 0.272 208 H C 1.300 176.571 175.328 -0.095 0.000 1.188 208 H CA 0.037 55.993 56.048 -0.153 0.000 1.436 208 H CB 0.753 30.407 29.762 -0.180 0.000 1.467 208 H HN 0.797 nan 8.280 nan 0.000 0.500 209 K N 4.531 124.776 120.400 -0.258 0.000 2.020 209 K HA -0.092 4.228 4.320 -0.000 0.000 0.212 209 K C -0.982 175.453 176.600 -0.275 0.000 1.050 209 K CA 1.600 57.757 56.287 -0.218 0.000 0.929 209 K CB -1.776 30.630 32.500 -0.156 0.000 0.714 209 K HN 0.482 nan 8.250 nan 0.000 0.443 210 P HA -0.139 nan 4.420 nan 0.000 0.215 210 P C 1.752 178.916 177.300 -0.226 0.000 1.157 210 P CA 1.823 64.745 63.100 -0.298 0.000 0.868 210 P CB -0.142 31.362 31.700 -0.328 0.000 0.788 211 S N -1.599 113.906 115.700 -0.326 0.000 2.515 211 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 211 S C 0.784 175.375 174.600 -0.014 0.000 0.987 211 S CA 0.540 58.723 58.200 -0.027 0.000 0.936 211 S CB -1.510 61.865 63.200 0.293 0.000 0.766 211 S HN 0.183 nan 8.310 nan 0.000 0.528 212 N N 0.381 119.039 118.700 -0.071 0.000 2.726 212 N HA -0.132 4.607 4.740 -0.000 0.000 0.253 212 N C -1.270 174.235 175.510 -0.008 0.000 1.059 212 N CA 0.974 54.000 53.050 -0.041 0.000 0.701 212 N CB -1.220 37.250 38.487 -0.029 0.000 0.899 212 N HN 0.297 nan 8.380 nan 0.000 0.548 213 T N 0.538 115.096 114.554 0.006 0.000 2.861 213 T HA 0.800 5.150 4.350 -0.000 0.000 0.287 213 T C -0.180 174.517 174.700 -0.006 0.000 1.003 213 T CA -0.158 61.953 62.100 0.018 0.000 0.977 213 T CB 1.816 70.719 68.868 0.059 0.000 0.996 213 T HN 0.400 nan 8.240 nan 0.000 0.448 214 K N 1.533 121.921 120.400 -0.019 0.000 2.601 214 K HA 0.759 5.078 4.320 -0.000 0.000 0.249 214 K C -1.140 175.436 176.600 -0.040 0.000 0.966 214 K CA -0.762 55.504 56.287 -0.036 0.000 0.827 214 K CB 1.293 33.772 32.500 -0.035 0.000 1.178 214 K HN 0.604 nan 8.250 nan 0.000 0.437 215 V N 0.355 120.234 119.914 -0.058 0.000 2.823 215 V HA 0.881 5.000 4.120 -0.000 0.000 0.312 215 V C -0.026 176.025 176.094 -0.072 0.000 1.072 215 V CA -0.576 61.690 62.300 -0.056 0.000 0.937 215 V CB 1.802 33.588 31.823 -0.061 0.000 1.013 215 V HN 1.021 nan 8.190 nan 0.000 0.430 216 D N 1.283 121.651 120.400 -0.053 0.000 2.350 216 D HA 0.840 5.479 4.640 -0.000 0.000 0.245 216 D C -0.273 176.007 176.300 -0.034 0.000 1.036 216 D CA 0.017 53.983 54.000 -0.058 0.000 0.848 216 D CB 2.042 42.819 40.800 -0.038 0.000 1.307 216 D HN 1.101 nan 8.370 nan 0.000 0.469 217 K N 0.140 120.518 120.400 -0.036 0.000 2.601 217 K HA 0.781 5.101 4.320 -0.000 0.000 0.249 217 K C -0.104 176.526 176.600 0.050 0.000 0.966 217 K CA -0.286 56.008 56.287 0.013 0.000 0.827 217 K CB 0.580 33.094 32.500 0.025 0.000 1.178 217 K HN 1.185 nan 8.250 nan 0.000 0.437 218 K N 0.864 121.310 120.400 0.077 0.000 2.298 218 K HA 0.667 4.987 4.320 -0.000 0.000 0.280 218 K C -0.063 176.629 176.600 0.153 0.000 1.032 218 K CA -0.181 56.179 56.287 0.123 0.000 0.958 218 K CB 1.094 33.650 32.500 0.093 0.000 0.978 218 K HN 0.800 nan 8.250 nan 0.000 0.472 219 V N 3.444 123.491 119.914 0.223 0.000 2.513 219 V HA 0.655 4.774 4.120 -0.000 0.000 0.299 219 V C -0.037 176.171 176.094 0.190 0.000 1.035 219 V CA -0.537 61.891 62.300 0.214 0.000 0.889 219 V CB 1.091 33.082 31.823 0.281 0.000 0.988 219 V HN 1.109 nan 8.190 nan 0.000 0.440 220 E N 4.174 124.454 120.200 0.133 0.000 2.423 220 E HA 0.574 4.923 4.350 -0.000 0.000 0.280 220 E C -3.106 173.539 176.600 0.074 0.000 1.030 220 E CA -1.849 54.617 56.400 0.108 0.000 0.812 220 E CB 1.562 31.317 29.700 0.092 0.000 1.313 220 E HN 0.368 nan 8.360 nan 0.000 0.456 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.125 63.100 0.041 0.000 0.800 221 P CB 0.000 31.722 31.700 0.037 0.000 0.726