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 3bdy_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASRSIS GYVAWYQQKP GKAPKLLIYW DATA SEQUENCE GSYLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ HYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.276 176.300 -0.041 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 2 I N 2.845 123.379 120.570 -0.060 0.000 2.505 2 I HA 0.019 4.189 4.170 0.000 0.000 0.287 2 I C 0.593 176.681 176.117 -0.048 0.000 1.104 2 I CA 0.096 61.349 61.300 -0.078 0.000 1.387 2 I CB 0.590 38.511 38.000 -0.131 0.000 1.404 2 I HN 0.120 nan 8.210 nan 0.000 0.528 3 Q N 6.110 125.893 119.800 -0.029 0.000 2.235 3 Q HA 0.526 4.866 4.340 0.000 0.000 0.250 3 Q C -0.607 175.392 176.000 -0.002 0.000 0.909 3 Q CA -0.259 55.540 55.803 -0.008 0.000 0.910 3 Q CB 1.785 30.526 28.738 0.006 0.000 1.223 3 Q HN 0.449 nan 8.270 nan 0.000 0.432 4 M N 1.358 120.961 119.600 0.006 0.000 2.311 4 M HA 0.384 4.864 4.480 0.000 0.000 0.325 4 M C -0.629 175.695 176.300 0.040 0.000 1.061 4 M CA -0.412 54.892 55.300 0.006 0.000 0.957 4 M CB 1.563 34.139 32.600 -0.040 0.000 1.646 4 M HN 0.578 nan 8.290 nan 0.000 0.434 5 T N 3.129 117.713 114.554 0.050 0.000 2.847 5 T HA 0.498 4.848 4.350 0.000 0.000 0.291 5 T C -0.944 173.808 174.700 0.086 0.000 0.998 5 T CA -0.406 61.734 62.100 0.067 0.000 0.967 5 T CB 1.261 70.164 68.868 0.058 0.000 0.954 5 T HN 0.769 nan 8.240 nan 0.000 0.441 6 Q N 2.959 122.819 119.800 0.101 0.000 2.301 6 Q HA 0.722 5.063 4.340 0.000 0.000 0.267 6 Q C -1.194 174.881 176.000 0.124 0.000 1.035 6 Q CA -0.686 55.198 55.803 0.135 0.000 0.856 6 Q CB 1.748 30.577 28.738 0.151 0.000 1.337 6 Q HN 0.693 nan 8.270 nan 0.000 0.450 7 S N 2.595 118.380 115.700 0.142 0.000 2.537 7 S HA 0.654 5.124 4.470 0.000 0.000 0.270 7 S C -2.817 171.845 174.600 0.102 0.000 1.142 7 S CA -1.262 57.001 58.200 0.105 0.000 0.870 7 S CB 1.696 64.948 63.200 0.086 0.000 1.112 7 S HN 0.550 nan 8.310 nan 0.000 0.466 8 P HA 0.291 nan 4.420 nan 0.000 0.289 8 P C 0.493 177.834 177.300 0.068 0.000 1.299 8 P CA -0.301 62.837 63.100 0.063 0.000 0.766 8 P CB 0.803 32.532 31.700 0.049 0.000 1.226 9 S N -0.975 114.760 115.700 0.059 0.000 2.388 9 S HA 0.043 4.513 4.470 0.000 0.000 0.223 9 S C 0.811 175.444 174.600 0.056 0.000 1.034 9 S CA 0.957 59.191 58.200 0.056 0.000 0.963 9 S CB -0.580 62.651 63.200 0.051 0.000 0.827 9 S HN 0.732 nan 8.310 nan 0.000 0.481 10 S N 0.511 116.247 115.700 0.060 0.000 2.564 10 S HA 0.742 5.212 4.470 0.000 0.000 0.274 10 S C -1.149 173.494 174.600 0.071 0.000 1.124 10 S CA -0.818 57.425 58.200 0.072 0.000 0.869 10 S CB 1.680 64.926 63.200 0.076 0.000 1.105 10 S HN 0.820 nan 8.310 nan 0.000 0.472 11 L N -1.160 120.114 121.223 0.084 0.000 2.540 11 L HA 0.949 5.289 4.340 0.000 0.000 0.256 11 L C -0.757 176.172 176.870 0.099 0.000 1.001 11 L CA -0.630 54.255 54.840 0.075 0.000 0.843 11 L CB 1.599 43.688 42.059 0.049 0.000 1.436 11 L HN 0.689 nan 8.230 nan 0.000 0.410 12 S N 0.579 116.333 115.700 0.090 0.000 2.561 12 S HA 0.975 5.446 4.470 0.000 0.000 0.303 12 S C -0.778 173.869 174.600 0.077 0.000 1.110 12 S CA 0.297 58.563 58.200 0.111 0.000 1.034 12 S CB 1.114 64.394 63.200 0.132 0.000 1.010 12 S HN 1.386 nan 8.310 nan 0.000 0.482 13 A N 3.173 126.034 122.820 0.068 0.000 2.587 13 A HA 0.824 5.144 4.320 0.000 0.000 0.293 13 A C -0.518 177.076 177.584 0.017 0.000 1.087 13 A CA -0.661 51.394 52.037 0.031 0.000 0.692 13 A CB 1.622 20.626 19.000 0.007 0.000 1.291 13 A HN 0.656 nan 8.150 nan 0.000 0.407 14 S N -0.351 115.347 115.700 -0.003 0.000 2.646 14 S HA 0.489 4.959 4.470 0.000 0.000 0.276 14 S C 0.248 174.828 174.600 -0.034 0.000 1.222 14 S CA -0.495 57.692 58.200 -0.022 0.000 1.014 14 S CB 1.364 64.553 63.200 -0.018 0.000 0.991 14 S HN 0.726 nan 8.310 nan 0.000 0.533 15 V N 2.371 122.258 119.914 -0.044 0.000 2.694 15 V HA 0.299 4.419 4.120 0.000 0.000 0.306 15 V C 1.530 177.597 176.094 -0.045 0.000 1.054 15 V CA 1.825 64.098 62.300 -0.045 0.000 1.161 15 V CB 0.035 31.829 31.823 -0.048 0.000 0.916 15 V HN 1.274 nan 8.190 nan 0.000 0.490 16 G N 3.863 112.631 108.800 -0.053 0.000 2.253 16 G HA2 -0.208 3.752 3.960 0.000 0.000 0.251 16 G HA3 -0.208 3.752 3.960 0.000 0.000 0.251 16 G C 0.033 174.896 174.900 -0.061 0.000 0.998 16 G CA 0.137 45.204 45.100 -0.055 0.000 0.621 16 G HN 0.682 nan 8.290 nan 0.000 0.524 17 D N 0.341 120.706 120.400 -0.059 0.000 2.382 17 D HA 0.388 5.029 4.640 0.000 0.000 0.240 17 D C 0.908 177.157 176.300 -0.085 0.000 1.146 17 D CA -0.119 53.845 54.000 -0.060 0.000 0.897 17 D CB 0.513 41.284 40.800 -0.047 0.000 1.197 17 D HN 0.432 nan 8.370 nan 0.000 0.432 18 R N 1.116 121.566 120.500 -0.083 0.000 2.267 18 R HA 0.345 4.685 4.340 0.000 0.000 0.319 18 R C -1.233 175.003 176.300 -0.106 0.000 1.067 18 R CA -0.412 55.626 56.100 -0.104 0.000 0.936 18 R CB 0.358 30.605 30.300 -0.088 0.000 1.006 18 R HN 0.134 nan 8.270 nan 0.000 0.452 19 V N 4.112 123.940 119.914 -0.143 0.000 2.459 19 V HA 0.340 4.460 4.120 0.000 0.000 0.295 19 V C -0.336 175.656 176.094 -0.171 0.000 1.029 19 V CA -0.510 61.704 62.300 -0.143 0.000 0.874 19 V CB 2.110 33.832 31.823 -0.169 0.000 0.985 19 V HN 0.825 nan 8.190 nan 0.000 0.438 20 T N 6.397 120.871 114.554 -0.134 0.000 2.809 20 T HA 0.654 5.004 4.350 0.000 0.000 0.284 20 T C -0.425 174.206 174.700 -0.115 0.000 0.992 20 T CA -0.165 61.853 62.100 -0.136 0.000 0.957 20 T CB 0.976 69.790 68.868 -0.090 0.000 0.942 20 T HN 0.356 nan 8.240 nan 0.000 0.439 21 I N 1.935 122.405 120.570 -0.166 0.000 2.530 21 I HA 0.501 4.671 4.170 0.000 0.000 0.297 21 I C 0.296 176.424 176.117 0.019 0.000 1.011 21 I CA -0.669 60.581 61.300 -0.083 0.000 1.107 21 I CB 2.298 40.209 38.000 -0.148 0.000 1.285 21 I HN 0.451 nan 8.210 nan 0.000 0.436 22 T N 3.874 118.535 114.554 0.179 0.000 2.908 22 T HA 0.496 4.847 4.350 0.000 0.000 0.290 22 T C -1.511 173.412 174.700 0.372 0.000 1.034 22 T CA -0.372 61.884 62.100 0.260 0.000 1.010 22 T CB 1.602 70.558 68.868 0.146 0.000 1.068 22 T HN 0.699 nan 8.240 nan 0.000 0.481 23 c N 4.083 122.899 118.600 0.360 0.000 2.811 23 c HA 0.774 5.344 4.570 0.000 0.000 0.352 23 c C -1.064 173.149 174.090 0.205 0.000 1.098 23 c CA -0.732 55.738 56.329 0.235 0.000 1.295 23 c CB 0.780 43.346 42.510 0.093 0.000 1.758 23 c HN 1.025 nan 8.230 nan 0.000 0.488 24 R N 4.170 124.754 120.500 0.139 0.000 2.621 24 R HA 0.753 5.093 4.340 0.000 0.000 0.292 24 R C -0.311 176.052 176.300 0.106 0.000 0.969 24 R CA -0.149 56.035 56.100 0.141 0.000 0.887 24 R CB 1.841 32.205 30.300 0.107 0.000 1.180 24 R HN 0.980 nan 8.270 nan 0.000 0.450 25 A N 1.770 124.672 122.820 0.137 0.000 2.316 25 A HA 0.228 4.548 4.320 0.000 0.000 0.284 25 A C 0.398 178.011 177.584 0.048 0.000 1.115 25 A CA -0.420 51.671 52.037 0.090 0.000 0.812 25 A CB 0.741 19.828 19.000 0.145 0.000 1.064 25 A HN 0.837 nan 8.150 nan 0.000 0.489 26 S N 1.323 117.028 115.700 0.009 0.000 2.930 26 S HA 0.139 4.609 4.470 0.000 0.000 0.257 26 S C 0.763 175.349 174.600 -0.023 0.000 1.208 26 S CA -0.315 57.884 58.200 -0.002 0.000 1.233 26 S CB -0.279 62.915 63.200 -0.009 0.000 0.900 26 S HN 0.664 nan 8.310 nan 0.000 0.472 27 R N 0.996 121.525 120.500 0.048 0.000 2.257 27 R HA 0.163 4.503 4.340 0.000 0.000 0.195 27 R C 2.175 178.506 176.300 0.052 0.000 0.921 27 R CA 1.065 57.187 56.100 0.037 0.000 1.069 27 R CB -0.833 29.476 30.300 0.016 0.000 1.115 27 R HN 0.660 nan 8.270 nan 0.000 0.571 28 S N 0.271 116.005 115.700 0.057 0.000 2.547 28 S HA 0.061 4.531 4.470 0.000 0.000 0.235 28 S C 1.018 175.672 174.600 0.091 0.000 0.980 28 S CA 0.390 58.626 58.200 0.060 0.000 0.941 28 S CB -0.243 62.985 63.200 0.048 0.000 0.763 28 S HN 0.104 nan 8.310 nan 0.000 0.532 29 I N 2.044 122.694 120.570 0.134 0.000 2.441 29 I HA 0.484 4.654 4.170 0.000 0.000 0.295 29 I C 0.157 176.460 176.117 0.309 0.000 0.994 29 I CA -0.427 60.999 61.300 0.210 0.000 1.144 29 I CB 2.115 40.258 38.000 0.239 0.000 1.314 29 I HN 0.379 nan 8.210 nan 0.000 0.445 30 S N 2.848 118.761 115.700 0.354 0.000 2.819 30 S HA 0.725 5.195 4.470 0.000 0.000 0.299 30 S C 0.343 175.223 174.600 0.466 0.000 1.192 30 S CA -0.161 58.291 58.200 0.420 0.000 0.847 30 S CB 1.303 64.641 63.200 0.230 0.000 1.224 30 S HN 1.219 nan 8.310 nan 0.000 0.537 31 G N 0.553 109.615 108.800 0.437 0.000 2.305 31 G HA2 -0.251 3.709 3.960 0.000 0.000 0.287 31 G HA3 -0.251 3.709 3.960 0.000 0.000 0.287 31 G C -0.006 175.076 174.900 0.304 0.000 1.036 31 G CA 1.110 46.428 45.100 0.365 0.000 0.887 31 G HN 1.860 nan 8.290 nan 0.000 0.505 32 Y N -2.801 117.508 120.300 0.015 0.000 2.588 32 Y HA 0.714 5.264 4.550 0.000 0.000 0.247 32 Y C 0.312 175.654 175.900 -0.931 0.000 1.157 32 Y CA -0.857 57.039 58.100 -0.341 0.000 1.215 32 Y CB 0.331 38.766 38.460 -0.041 0.000 1.245 32 Y HN 0.192 nan 8.280 nan 0.000 0.534 33 V N 1.965 121.260 119.914 -1.032 0.000 2.581 33 V HA 0.890 5.010 4.120 0.000 0.000 0.303 33 V C -0.126 175.701 176.094 -0.445 0.000 1.041 33 V CA -0.565 61.165 62.300 -0.950 0.000 0.907 33 V CB 1.312 32.295 31.823 -1.400 0.000 0.994 33 V HN 0.455 nan 8.190 nan 0.000 0.442 34 A N 3.594 126.196 122.820 -0.363 0.000 2.386 34 A HA 0.939 5.259 4.320 0.000 0.000 0.308 34 A C -1.939 175.417 177.584 -0.380 0.000 1.128 34 A CA -0.602 51.335 52.037 -0.167 0.000 0.789 34 A CB 1.343 20.329 19.000 -0.023 0.000 1.325 34 A HN 0.801 nan 8.150 nan 0.000 0.437 35 W N -0.428 120.723 121.300 -0.248 0.000 2.883 35 W HA 0.650 5.310 4.660 0.000 0.000 0.335 35 W C -1.396 174.936 176.519 -0.312 0.000 1.083 35 W CA -0.014 57.263 57.345 -0.115 0.000 1.233 35 W CB 1.645 31.120 29.460 0.025 0.000 1.412 35 W HN 0.616 nan 8.180 nan 0.000 0.490 36 Y N 1.281 121.839 120.300 0.431 0.000 2.485 36 Y HA 0.419 4.969 4.550 0.000 0.000 0.345 36 Y C -0.072 175.962 175.900 0.224 0.000 0.998 36 Y CA -1.270 56.990 58.100 0.266 0.000 1.059 36 Y CB 2.319 40.913 38.460 0.225 0.000 1.234 36 Y HN 0.285 nan 8.280 nan 0.000 0.461 37 Q N 2.846 122.761 119.800 0.192 0.000 2.331 37 Q HA 0.360 4.700 4.340 0.000 0.000 0.267 37 Q C -1.534 174.417 176.000 -0.082 0.000 1.006 37 Q CA -0.844 54.877 55.803 -0.137 0.000 0.818 37 Q CB 1.768 30.389 28.738 -0.194 0.000 1.276 37 Q HN 0.788 nan 8.270 nan 0.000 0.450 38 Q N 3.961 123.669 119.800 -0.153 0.000 2.309 38 Q HA 0.340 4.680 4.340 0.000 0.000 0.270 38 Q C -1.224 174.669 176.000 -0.179 0.000 1.023 38 Q CA -0.672 55.082 55.803 -0.082 0.000 0.758 38 Q CB 1.287 30.055 28.738 0.050 0.000 1.247 38 Q HN 0.475 nan 8.270 nan 0.000 0.455 39 K N 3.904 124.221 120.400 -0.137 0.000 2.098 39 K HA 0.393 4.713 4.320 0.000 0.000 0.257 39 K C -2.356 174.200 176.600 -0.073 0.000 0.999 39 K CA -1.838 54.366 56.287 -0.139 0.000 0.924 39 K CB 0.615 33.084 32.500 -0.052 0.000 1.028 39 K HN 0.528 nan 8.250 nan 0.000 0.466 40 P HA -0.109 nan 4.420 nan 0.000 0.258 40 P C 0.519 177.835 177.300 0.026 0.000 1.172 40 P CA 0.836 63.954 63.100 0.030 0.000 0.762 40 P CB 0.010 31.785 31.700 0.126 0.000 0.764 41 G N 1.773 110.580 108.800 0.012 0.000 2.160 41 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 41 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 41 G C 0.043 174.938 174.900 -0.008 0.000 1.008 41 G CA 0.073 45.175 45.100 0.004 0.000 0.724 41 G HN 0.570 nan 8.290 nan 0.000 0.514 42 K N -0.520 119.869 120.400 -0.019 0.000 2.400 42 K HA 0.816 5.136 4.320 0.000 0.000 0.246 42 K C 0.421 176.995 176.600 -0.043 0.000 0.995 42 K CA -0.204 56.069 56.287 -0.024 0.000 0.840 42 K CB 1.706 34.197 32.500 -0.016 0.000 1.293 42 K HN 0.684 nan 8.250 nan 0.000 0.445 43 A N 2.193 124.987 122.820 -0.044 0.000 2.445 43 A HA 0.372 4.692 4.320 0.000 0.000 0.242 43 A C -2.116 175.433 177.584 -0.058 0.000 1.075 43 A CA -0.713 51.285 52.037 -0.064 0.000 0.777 43 A CB -0.717 18.252 19.000 -0.052 0.000 1.013 43 A HN 0.306 nan 8.150 nan 0.000 0.493 44 P HA 0.226 nan 4.420 nan 0.000 0.270 44 P C -0.657 176.671 177.300 0.046 0.000 1.223 44 P CA 0.134 63.208 63.100 -0.043 0.000 0.785 44 P CB 0.417 32.008 31.700 -0.181 0.000 0.923 45 K N 1.151 121.636 120.400 0.141 0.000 2.378 45 K HA 0.416 4.736 4.320 0.000 0.000 0.252 45 K C -0.917 175.804 176.600 0.202 0.000 0.931 45 K CA -1.130 55.244 56.287 0.145 0.000 0.794 45 K CB 1.801 34.343 32.500 0.069 0.000 1.181 45 K HN 0.244 nan 8.250 nan 0.000 0.425 46 L N 4.180 125.455 121.223 0.088 0.000 2.410 46 L HA 0.108 4.449 4.340 0.000 0.000 0.273 46 L C 0.267 177.088 176.870 -0.081 0.000 1.144 46 L CA 0.582 55.318 54.840 -0.175 0.000 0.863 46 L CB 0.175 41.934 42.059 -0.501 0.000 1.140 46 L HN 0.739 nan 8.230 nan 0.000 0.463 47 L N 5.104 126.272 121.223 -0.091 0.000 2.347 47 L HA 0.301 4.641 4.340 0.000 0.000 0.196 47 L C -0.021 176.903 176.870 0.090 0.000 1.072 47 L CA 0.060 54.882 54.840 -0.030 0.000 0.817 47 L CB 0.110 42.096 42.059 -0.123 0.000 1.029 47 L HN 0.422 nan 8.230 nan 0.000 0.478 48 I N -0.303 120.330 120.570 0.105 0.000 2.582 48 I HA 0.290 4.460 4.170 0.000 0.000 0.292 48 I C -1.041 175.190 176.117 0.191 0.000 1.066 48 I CA -0.644 60.764 61.300 0.179 0.000 1.053 48 I CB 1.800 39.956 38.000 0.260 0.000 1.241 48 I HN 0.046 nan 8.210 nan 0.000 0.421 49 Y N 2.031 122.358 120.300 0.046 0.000 2.602 49 Y HA 0.618 5.168 4.550 0.000 0.000 0.342 49 Y C -0.775 175.269 175.900 0.240 0.000 1.029 49 Y CA -1.293 56.811 58.100 0.007 0.000 1.080 49 Y CB 0.982 39.233 38.460 -0.347 0.000 1.284 49 Y HN 0.558 nan 8.280 nan 0.000 0.485 50 W N 1.993 123.529 121.300 0.393 0.000 5.770 50 W HA -0.133 4.527 4.660 0.000 0.000 0.389 50 W C 1.096 177.773 176.519 0.263 0.000 1.469 50 W CA 1.580 59.088 57.345 0.272 0.000 0.975 50 W CB -1.991 27.463 29.460 -0.009 0.000 2.622 50 W HN 1.595 nan 8.180 nan 0.000 1.500 51 G N -1.635 107.389 108.800 0.374 0.000 2.550 51 G HA2 -0.369 3.592 3.960 0.000 0.000 0.233 51 G HA3 -0.369 3.592 3.960 0.000 0.000 0.233 51 G C 1.033 176.151 174.900 0.364 0.000 1.170 51 G CA 1.874 47.211 45.100 0.395 0.000 0.693 51 G HN 1.507 nan 8.290 nan 0.000 0.512 52 S N -1.438 114.446 115.700 0.306 0.000 2.800 52 S HA 0.498 4.968 4.470 0.000 0.000 0.266 52 S C 0.012 174.551 174.600 -0.102 0.000 1.029 52 S CA -0.180 58.075 58.200 0.093 0.000 1.302 52 S CB 0.338 63.542 63.200 0.007 0.000 1.212 52 S HN 0.582 nan 8.310 nan 0.000 0.683 53 Y N 2.118 122.277 120.300 -0.235 0.000 2.327 53 Y HA 0.638 5.188 4.550 0.000 0.000 0.336 53 Y C 0.012 175.651 175.900 -0.435 0.000 1.035 53 Y CA -1.469 56.337 58.100 -0.489 0.000 1.165 53 Y CB 0.830 38.654 38.460 -1.060 0.000 1.181 53 Y HN 0.231 nan 8.280 nan 0.000 0.494 54 L N 5.388 126.576 121.223 -0.058 0.000 2.313 54 L HA 0.252 4.592 4.340 0.000 0.000 0.282 54 L C -0.772 176.246 176.870 0.246 0.000 1.092 54 L CA -0.581 54.309 54.840 0.084 0.000 0.831 54 L CB -0.289 41.804 42.059 0.056 0.000 1.159 54 L HN 0.539 nan 8.230 nan 0.000 0.442 55 Y N 3.944 124.356 120.300 0.188 0.000 2.480 55 Y HA 0.164 4.715 4.550 0.000 0.000 0.338 55 Y C 0.846 176.796 175.900 0.084 0.000 1.220 55 Y CA 0.217 58.431 58.100 0.190 0.000 1.430 55 Y CB 0.800 39.316 38.460 0.093 0.000 1.311 55 Y HN 0.784 nan 8.280 nan 0.000 0.575 56 S N 3.527 118.844 115.700 -0.639 0.000 2.552 56 S HA 0.328 4.799 4.470 0.000 0.000 0.289 56 S C 1.116 175.469 174.600 -0.413 0.000 1.304 56 S CA 0.860 58.775 58.200 -0.476 0.000 1.063 56 S CB -0.567 62.327 63.200 -0.510 0.000 0.848 56 S HN 1.551 nan 8.310 nan 0.000 0.499 57 G N 2.823 111.516 108.800 -0.178 0.000 2.225 57 G HA2 -0.237 3.724 3.960 0.000 0.000 0.254 57 G HA3 -0.237 3.724 3.960 0.000 0.000 0.254 57 G C 0.124 175.011 174.900 -0.021 0.000 0.988 57 G CA 0.122 45.167 45.100 -0.092 0.000 0.625 57 G HN 1.066 nan 8.290 nan 0.000 0.527 58 V N 2.601 122.513 119.914 -0.003 0.000 2.583 58 V HA 0.444 4.564 4.120 0.000 0.000 0.287 58 V C -1.273 174.889 176.094 0.114 0.000 1.051 58 V CA -1.278 61.052 62.300 0.050 0.000 1.010 58 V CB 1.182 33.029 31.823 0.040 0.000 0.988 58 V HN 0.164 nan 8.190 nan 0.000 0.478 59 P HA 0.060 nan 4.420 nan 0.000 0.266 59 P C 0.835 178.272 177.300 0.229 0.000 1.195 59 P CA 0.029 63.256 63.100 0.213 0.000 0.768 59 P CB 0.505 32.367 31.700 0.270 0.000 0.838 60 S N 3.069 118.834 115.700 0.108 0.000 2.547 60 S HA -0.182 4.288 4.470 0.000 0.000 0.235 60 S C 1.481 176.097 174.600 0.026 0.000 0.980 60 S CA 0.511 58.750 58.200 0.065 0.000 0.941 60 S CB -0.700 62.513 63.200 0.023 0.000 0.763 60 S HN 0.559 nan 8.310 nan 0.000 0.532 61 R N -0.188 120.303 120.500 -0.015 0.000 2.189 61 R HA 0.151 4.492 4.340 0.000 0.000 0.218 61 R C -0.288 175.844 176.300 -0.280 0.000 1.074 61 R CA 0.303 56.298 56.100 -0.176 0.000 0.991 61 R CB -0.576 29.562 30.300 -0.270 0.000 0.883 61 R HN 0.408 nan 8.270 nan 0.000 0.457 62 F N 2.086 122.007 119.950 -0.049 0.000 2.396 62 F HA 0.291 4.818 4.527 0.000 0.000 0.343 62 F C 0.545 176.297 175.800 -0.080 0.000 1.104 62 F CA -0.136 57.818 58.000 -0.076 0.000 1.161 62 F CB 1.511 40.490 39.000 -0.035 0.000 1.146 62 F HN 0.114 nan 8.300 nan 0.000 0.522 63 S N 1.129 116.857 115.700 0.047 0.000 2.550 63 S HA 0.914 5.385 4.470 0.000 0.000 0.270 63 S C -0.784 173.780 174.600 -0.060 0.000 1.145 63 S CA -0.753 57.441 58.200 -0.011 0.000 0.852 63 S CB 1.694 64.865 63.200 -0.048 0.000 1.119 63 S HN 0.978 nan 8.310 nan 0.000 0.465 64 G N 0.177 108.961 108.800 -0.026 0.000 2.642 64 G HA2 0.818 4.778 3.960 0.000 0.000 0.293 64 G HA3 0.818 4.778 3.960 0.000 0.000 0.293 64 G C -0.839 174.096 174.900 0.058 0.000 1.341 64 G CA -0.380 44.724 45.100 0.007 0.000 0.916 64 G HN 1.773 nan 8.290 nan 0.000 0.474 65 S N -1.421 114.341 115.700 0.104 0.000 2.615 65 S HA 0.951 5.422 4.470 0.000 0.000 0.269 65 S C -0.361 174.255 174.600 0.025 0.000 1.161 65 S CA -0.099 58.142 58.200 0.068 0.000 0.817 65 S CB 1.755 64.947 63.200 -0.014 0.000 1.131 65 S HN 2.491 nan 8.310 nan 0.000 0.467 66 G N -0.040 108.638 108.800 -0.203 0.000 2.340 66 G HA2 0.582 4.542 3.960 0.000 0.000 0.300 66 G HA3 0.582 4.542 3.960 0.000 0.000 0.300 66 G C -1.014 173.389 174.900 -0.828 0.000 1.488 66 G CA 0.015 44.623 45.100 -0.819 0.000 0.878 66 G HN 2.043 nan 8.290 nan 0.000 0.618 67 S N -0.974 114.236 115.700 -0.816 0.000 2.615 67 S HA 0.945 5.415 4.470 0.000 0.000 0.269 67 S C 0.913 175.403 174.600 -0.183 0.000 1.161 67 S CA 0.454 58.452 58.200 -0.337 0.000 0.817 67 S CB 1.303 64.432 63.200 -0.119 0.000 1.131 67 S HN 2.873 nan 8.310 nan 0.000 0.467 68 G N 1.633 110.484 108.800 0.084 0.000 2.629 68 G HA2 -0.365 3.595 3.960 0.000 0.000 0.313 68 G HA3 -0.365 3.595 3.960 0.000 0.000 0.313 68 G C 0.941 176.010 174.900 0.282 0.000 1.217 68 G CA 1.861 47.050 45.100 0.148 0.000 0.994 68 G HN 2.253 nan 8.290 nan 0.000 0.549 69 T N -1.927 112.737 114.554 0.183 0.000 3.060 69 T HA 0.393 4.744 4.350 0.000 0.000 0.249 69 T C 0.122 174.983 174.700 0.268 0.000 1.079 69 T CA 1.203 63.458 62.100 0.258 0.000 1.013 69 T CB 0.320 69.272 68.868 0.141 0.000 0.975 69 T HN 0.474 nan 8.240 nan 0.000 0.518 70 D N 0.886 121.333 120.400 0.079 0.000 2.308 70 D HA 0.598 5.238 4.640 0.000 0.000 0.242 70 D C -1.125 175.040 176.300 -0.225 0.000 1.059 70 D CA -0.404 53.619 54.000 0.040 0.000 0.830 70 D CB 1.325 42.119 40.800 -0.009 0.000 1.161 70 D HN 0.185 nan 8.370 nan 0.000 0.494 71 F N 0.065 120.063 119.950 0.080 0.000 2.620 71 F HA 0.572 5.099 4.527 0.000 0.000 0.320 71 F C 0.390 176.353 175.800 0.271 0.000 1.069 71 F CA -0.499 57.589 58.000 0.146 0.000 0.953 71 F CB 2.433 41.495 39.000 0.104 0.000 1.322 71 F HN -0.051 nan 8.300 nan 0.000 0.479 72 T N 2.439 117.248 114.554 0.424 0.000 2.993 72 T HA 0.521 4.871 4.350 0.000 0.000 0.312 72 T C -1.820 172.802 174.700 -0.130 0.000 1.115 72 T CA -0.469 61.730 62.100 0.164 0.000 1.027 72 T CB 1.911 70.794 68.868 0.026 0.000 1.116 72 T HN 0.455 nan 8.240 nan 0.000 0.464 73 L N 2.666 123.506 121.223 -0.638 0.000 2.317 73 L HA 0.801 5.142 4.340 0.000 0.000 0.281 73 L C -0.569 176.021 176.870 -0.466 0.000 1.024 73 L CA 0.214 54.529 54.840 -0.875 0.000 0.810 73 L CB 1.727 42.807 42.059 -1.632 0.000 1.240 73 L HN 0.663 nan 8.230 nan 0.000 0.427 74 T N 6.188 120.550 114.554 -0.319 0.000 2.841 74 T HA 0.581 4.931 4.350 0.000 0.000 0.285 74 T C -0.367 174.171 174.700 -0.271 0.000 0.991 74 T CA -0.144 61.807 62.100 -0.249 0.000 0.966 74 T CB 0.893 69.656 68.868 -0.175 0.000 0.962 74 T HN 0.426 nan 8.240 nan 0.000 0.438 75 I N 2.944 123.315 120.570 -0.331 0.000 2.328 75 I HA 0.204 4.374 4.170 0.000 0.000 0.287 75 I C 1.519 177.446 176.117 -0.317 0.000 1.012 75 I CA -0.553 60.470 61.300 -0.462 0.000 1.195 75 I CB 1.590 39.262 38.000 -0.546 0.000 1.350 75 I HN 0.734 nan 8.210 nan 0.000 0.464 76 S N 2.609 118.138 115.700 -0.284 0.000 2.453 76 S HA -0.046 4.424 4.470 0.000 0.000 0.231 76 S C 0.907 175.409 174.600 -0.163 0.000 1.005 76 S CA 0.226 58.315 58.200 -0.187 0.000 0.949 76 S CB 0.072 63.182 63.200 -0.150 0.000 0.774 76 S HN 0.619 nan 8.310 nan 0.000 0.510 77 S N 0.601 116.185 115.700 -0.193 0.000 2.397 77 S HA 0.388 4.858 4.470 0.000 0.000 0.190 77 S C -0.819 173.690 174.600 -0.152 0.000 1.100 77 S CA -0.810 57.305 58.200 -0.142 0.000 1.150 77 S CB 0.036 63.169 63.200 -0.111 0.000 1.302 77 S HN 0.377 nan 8.310 nan 0.000 0.417 78 L N 4.254 125.395 121.223 -0.137 0.000 2.578 78 L HA 0.335 4.675 4.340 0.000 0.000 0.279 78 L C 0.008 176.836 176.870 -0.069 0.000 1.227 78 L CA 1.356 56.126 54.840 -0.116 0.000 0.900 78 L CB 0.425 42.437 42.059 -0.080 0.000 1.144 78 L HN 0.600 nan 8.230 nan 0.000 0.496 79 Q N 6.101 125.876 119.800 -0.042 0.000 2.297 79 Q HA 0.411 4.751 4.340 0.000 0.000 0.268 79 Q C -1.816 174.203 176.000 0.032 0.000 1.045 79 Q CA -2.092 53.707 55.803 -0.006 0.000 0.861 79 Q CB 1.100 29.843 28.738 0.009 0.000 1.344 79 Q HN 0.366 nan 8.270 nan 0.000 0.452 80 P HA -0.150 nan 4.420 nan 0.000 0.218 80 P C 0.281 177.634 177.300 0.089 0.000 1.148 80 P CA 1.266 64.382 63.100 0.027 0.000 0.822 80 P CB 0.451 32.141 31.700 -0.017 0.000 0.784 81 E N -0.434 119.824 120.200 0.096 0.000 2.333 81 E HA -0.150 4.200 4.350 0.000 0.000 0.198 81 E C 1.128 177.847 176.600 0.199 0.000 1.007 81 E CA 0.937 57.418 56.400 0.135 0.000 0.845 81 E CB -0.895 28.880 29.700 0.125 0.000 0.766 81 E HN 0.342 nan 8.360 nan 0.000 0.507 82 D N -0.138 120.394 120.400 0.220 0.000 2.349 82 D HA -0.045 4.595 4.640 0.000 0.000 0.224 82 D C -0.128 176.375 176.300 0.337 0.000 1.029 82 D CA -0.010 54.179 54.000 0.315 0.000 0.879 82 D CB -0.308 40.642 40.800 0.250 0.000 0.906 82 D HN 0.138 nan 8.370 nan 0.000 0.528 83 F N 2.034 122.064 119.950 0.135 0.000 2.571 83 F HA 0.300 4.827 4.527 0.000 0.000 0.384 83 F C 0.161 176.007 175.800 0.077 0.000 1.058 83 F CA -0.467 57.596 58.000 0.106 0.000 1.200 83 F CB 0.196 39.219 39.000 0.038 0.000 1.077 83 F HN -0.006 nan 8.300 nan 0.000 0.558 84 A N 3.633 126.032 122.820 -0.703 0.000 2.452 84 A HA 0.505 4.825 4.320 0.000 0.000 0.294 84 A C -0.982 176.277 177.584 -0.542 0.000 1.010 84 A CA -0.794 50.807 52.037 -0.727 0.000 0.613 84 A CB 0.367 18.987 19.000 -0.635 0.000 1.363 84 A HN 0.594 nan 8.150 nan 0.000 0.463 85 T N 1.259 115.514 114.554 -0.500 0.000 2.795 85 T HA 0.609 4.959 4.350 0.000 0.000 0.282 85 T C -1.262 173.137 174.700 -0.502 0.000 0.980 85 T CA 0.381 62.254 62.100 -0.377 0.000 1.012 85 T CB 0.164 68.843 68.868 -0.315 0.000 0.936 85 T HN 0.350 nan 8.240 nan 0.000 0.457 86 Y N 2.022 122.213 120.300 -0.181 0.000 2.331 86 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 86 Y C -0.432 175.460 175.900 -0.013 0.000 0.992 86 Y CA -0.905 57.211 58.100 0.026 0.000 1.121 86 Y CB 1.028 39.564 38.460 0.127 0.000 1.184 86 Y HN 0.594 nan 8.280 nan 0.000 0.469 87 Y N 2.214 122.778 120.300 0.439 0.000 2.364 87 Y HA 0.488 5.038 4.550 0.000 0.000 0.340 87 Y C 0.202 176.308 175.900 0.342 0.000 0.975 87 Y CA -1.251 57.065 58.100 0.360 0.000 1.089 87 Y CB 1.284 39.904 38.460 0.268 0.000 1.192 87 Y HN 0.749 nan 8.280 nan 0.000 0.454 88 c N 2.141 120.813 118.600 0.119 0.000 2.351 88 c HA 0.808 5.378 4.570 0.000 0.000 0.359 88 c C -0.514 173.488 174.090 -0.147 0.000 1.193 88 c CA -0.533 55.475 56.329 -0.536 0.000 2.270 88 c CB 1.193 42.909 42.510 -1.322 0.000 2.369 88 c HN 0.924 nan 8.230 nan 0.000 0.553 89 Q N 1.196 120.806 119.800 -0.317 0.000 2.309 89 Q HA 0.467 4.807 4.340 0.000 0.000 0.273 89 Q C -1.501 174.282 176.000 -0.362 0.000 1.040 89 Q CA -0.183 55.430 55.803 -0.317 0.000 0.834 89 Q CB 2.044 30.635 28.738 -0.246 0.000 1.345 89 Q HN 0.924 nan 8.270 nan 0.000 0.414 90 Q N 1.732 121.351 119.800 -0.302 0.000 2.256 90 Q HA 0.311 4.651 4.340 0.000 0.000 0.254 90 Q C -0.776 175.164 176.000 -0.099 0.000 0.916 90 Q CA -0.082 55.605 55.803 -0.194 0.000 0.932 90 Q CB 0.793 29.509 28.738 -0.036 0.000 1.207 90 Q HN 0.740 nan 8.270 nan 0.000 0.426 91 H N 0.593 119.702 119.070 0.065 0.000 2.505 91 H HA 0.213 4.770 4.556 0.000 0.000 0.260 91 H C -0.253 175.151 175.328 0.127 0.000 1.168 91 H CA -0.854 55.235 56.048 0.069 0.000 0.945 91 H CB -0.509 29.296 29.762 0.071 0.000 1.800 91 H HN 0.778 nan 8.280 nan 0.000 0.586 92 Y N 0.855 121.186 120.300 0.052 0.000 2.163 92 Y HA 0.026 4.576 4.550 0.000 0.000 0.288 92 Y C 0.625 176.508 175.900 -0.028 0.000 1.136 92 Y CA 1.545 59.623 58.100 -0.036 0.000 1.147 92 Y CB 0.569 38.844 38.460 -0.308 0.000 0.987 92 Y HN 0.465 nan 8.280 nan 0.000 0.509 93 T N -1.773 112.909 114.554 0.213 0.000 2.665 93 T HA 0.348 4.699 4.350 0.000 0.000 0.303 93 T C -1.091 173.646 174.700 0.062 0.000 1.334 93 T CA -0.225 61.946 62.100 0.119 0.000 1.011 93 T CB 0.873 69.840 68.868 0.166 0.000 1.573 93 T HN 0.144 nan 8.240 nan 0.000 0.492 94 T N 1.545 116.120 114.554 0.034 0.000 2.943 94 T HA 0.793 5.144 4.350 0.000 0.000 0.284 94 T C -2.617 172.087 174.700 0.006 0.000 1.015 94 T CA -1.438 60.670 62.100 0.013 0.000 1.042 94 T CB 0.690 69.563 68.868 0.008 0.000 1.055 94 T HN 0.448 nan 8.240 nan 0.000 0.500 95 P HA 0.351 nan 4.420 nan 0.000 0.272 95 P C -2.706 174.577 177.300 -0.028 0.000 1.223 95 P CA -1.565 61.530 63.100 -0.008 0.000 0.784 95 P CB -0.823 30.875 31.700 -0.003 0.000 0.923 96 P HA 0.113 nan 4.420 nan 0.000 0.267 96 P C -0.405 176.791 177.300 -0.173 0.000 1.205 96 P CA 0.301 63.323 63.100 -0.130 0.000 0.765 96 P CB 0.159 31.780 31.700 -0.133 0.000 0.828 97 T N 0.072 114.462 114.554 -0.273 0.000 2.906 97 T HA 0.742 5.092 4.350 0.000 0.000 0.295 97 T C -0.871 173.602 174.700 -0.379 0.000 1.061 97 T CA -0.657 61.330 62.100 -0.189 0.000 1.000 97 T CB 0.924 69.751 68.868 -0.068 0.000 1.103 97 T HN 0.016 nan 8.240 nan 0.000 0.486 98 F N 0.197 120.132 119.950 -0.025 0.000 2.546 98 F HA 0.684 5.212 4.527 0.000 0.000 0.320 98 F C 1.171 176.991 175.800 0.033 0.000 1.076 98 F CA -0.736 57.259 58.000 -0.008 0.000 0.928 98 F CB 1.856 40.829 39.000 -0.046 0.000 1.189 98 F HN 1.022 nan 8.300 nan 0.000 0.465 99 G N 0.638 109.584 108.800 0.245 0.000 2.614 99 G HA2 0.218 4.178 3.960 0.000 0.000 0.239 99 G HA3 0.218 4.178 3.960 0.000 0.000 0.239 99 G C 0.490 175.575 174.900 0.309 0.000 1.240 99 G CA -0.450 44.776 45.100 0.210 0.000 0.842 99 G HN 0.850 nan 8.290 nan 0.000 0.584 100 Q N 0.101 120.027 119.800 0.210 0.000 2.297 100 Q HA 0.260 4.600 4.340 0.000 0.000 0.208 100 Q C 1.173 177.279 176.000 0.176 0.000 0.981 100 Q CA 0.789 56.707 55.803 0.193 0.000 0.876 100 Q CB -0.231 28.577 28.738 0.117 0.000 0.921 100 Q HN 1.582 nan 8.270 nan 0.000 0.446 101 G N -0.968 107.865 108.800 0.055 0.000 2.697 101 G HA2 -0.030 3.931 3.960 0.000 0.000 0.686 101 G HA3 -0.030 3.931 3.960 0.000 0.000 0.686 101 G C -0.822 174.014 174.900 -0.107 0.000 1.179 101 G CA -0.462 44.447 45.100 -0.318 0.000 0.765 101 G HN 0.102 nan 8.290 nan 0.000 0.649 102 T N 2.378 116.883 114.554 -0.082 0.000 2.847 102 T HA 0.496 4.846 4.350 0.000 0.000 0.291 102 T C 0.175 174.904 174.700 0.048 0.000 0.998 102 T CA -0.658 61.465 62.100 0.039 0.000 0.967 102 T CB 1.244 70.186 68.868 0.124 0.000 0.954 102 T HN 0.594 nan 8.240 nan 0.000 0.441 103 K N 2.678 123.101 120.400 0.039 0.000 2.310 103 K HA 0.442 4.762 4.320 0.000 0.000 0.290 103 K C -0.459 176.219 176.600 0.130 0.000 1.077 103 K CA -0.485 55.836 56.287 0.056 0.000 0.922 103 K CB 0.863 33.401 32.500 0.062 0.000 1.057 103 K HN 0.305 nan 8.250 nan 0.000 0.479 104 V N 3.775 123.797 119.914 0.179 0.000 2.383 104 V HA 0.110 4.230 4.120 0.000 0.000 0.275 104 V C 0.022 176.301 176.094 0.309 0.000 1.036 104 V CA -0.574 61.856 62.300 0.218 0.000 0.889 104 V CB 0.921 32.899 31.823 0.258 0.000 0.985 104 V HN 0.760 nan 8.190 nan 0.000 0.459 105 E N 4.976 125.354 120.200 0.297 0.000 2.195 105 E HA 0.646 4.996 4.350 0.000 0.000 0.271 105 E C -1.192 175.545 176.600 0.229 0.000 0.923 105 E CA -0.737 55.880 56.400 0.361 0.000 0.790 105 E CB 1.746 31.657 29.700 0.352 0.000 1.155 105 E HN 0.450 nan 8.360 nan 0.000 0.402 106 I N 3.131 123.796 120.570 0.157 0.000 2.325 106 I HA 0.181 4.351 4.170 0.000 0.000 0.291 106 I C 0.336 176.425 176.117 -0.047 0.000 1.019 106 I CA -0.181 61.140 61.300 0.035 0.000 1.302 106 I CB 0.965 38.946 38.000 -0.032 0.000 1.401 106 I HN 0.508 nan 8.210 nan 0.000 0.485 107 K N 7.823 128.214 120.400 -0.014 0.000 2.297 107 K HA 0.492 4.812 4.320 0.000 0.000 0.286 107 K C -0.164 176.302 176.600 -0.223 0.000 1.053 107 K CA -0.405 55.858 56.287 -0.041 0.000 0.940 107 K CB 0.617 33.169 32.500 0.087 0.000 1.019 107 K HN 0.735 nan 8.250 nan 0.000 0.475 108 R N 0.564 120.757 120.500 -0.512 0.000 2.947 108 R HA 0.365 4.706 4.340 0.000 0.000 0.253 108 R C -0.711 175.488 176.300 -0.168 0.000 1.208 108 R CA -0.977 54.904 56.100 -0.365 0.000 1.012 108 R CB 0.043 30.067 30.300 -0.460 0.000 1.267 108 R HN 0.512 nan 8.270 nan 0.000 0.473 109 T N -0.820 113.696 114.554 -0.064 0.000 2.903 109 T HA 0.245 4.596 4.350 0.000 0.000 0.314 109 T C 0.882 175.693 174.700 0.184 0.000 1.078 109 T CA -0.504 61.630 62.100 0.057 0.000 1.114 109 T CB 0.598 69.487 68.868 0.035 0.000 0.987 109 T HN 0.650 nan 8.240 nan 0.000 0.548 110 V N -0.537 119.511 119.914 0.224 0.000 2.614 110 V HA 0.698 4.818 4.120 0.000 0.000 0.291 110 V C 0.140 176.375 176.094 0.234 0.000 1.049 110 V CA -0.730 61.749 62.300 0.297 0.000 1.038 110 V CB -0.262 31.695 31.823 0.223 0.000 0.980 110 V HN 1.341 nan 8.190 nan 0.000 0.481 111 A N 4.435 127.426 122.820 0.285 0.000 2.359 111 A HA 0.910 5.230 4.320 0.000 0.000 0.303 111 A C 0.157 177.826 177.584 0.142 0.000 1.066 111 A CA -0.293 51.856 52.037 0.186 0.000 0.730 111 A CB 1.256 20.351 19.000 0.158 0.000 1.211 111 A HN 2.160 nan 8.150 nan 0.000 0.439 112 A N 3.961 126.818 122.820 0.063 0.000 2.407 112 A HA 0.665 4.985 4.320 0.000 0.000 0.248 112 A C -2.172 175.344 177.584 -0.113 0.000 1.082 112 A CA -1.117 50.874 52.037 -0.076 0.000 0.785 112 A CB -0.361 18.629 19.000 -0.017 0.000 1.020 112 A HN 0.616 nan 8.150 nan 0.000 0.489 113 P HA 0.190 nan 4.420 nan 0.000 0.275 113 P C -0.577 176.671 177.300 -0.088 0.000 1.228 113 P CA -0.145 62.880 63.100 -0.125 0.000 0.786 113 P CB 0.931 32.381 31.700 -0.416 0.000 0.927 114 S N 1.020 116.720 115.700 0.001 0.000 2.513 114 S HA 0.345 4.815 4.470 0.000 0.000 0.276 114 S C 0.154 174.649 174.600 -0.175 0.000 1.254 114 S CA -0.559 57.582 58.200 -0.098 0.000 1.053 114 S CB 0.530 63.752 63.200 0.038 0.000 0.958 114 S HN 0.212 nan 8.310 nan 0.000 0.491 115 V N 4.360 124.015 119.914 -0.431 0.000 2.459 115 V HA 0.618 4.738 4.120 0.000 0.000 0.295 115 V C -0.907 174.802 176.094 -0.642 0.000 1.029 115 V CA -0.595 61.496 62.300 -0.348 0.000 0.874 115 V CB 0.803 32.476 31.823 -0.249 0.000 0.985 115 V HN 0.780 nan 8.190 nan 0.000 0.438 116 F N 3.954 123.868 119.950 -0.061 0.000 2.578 116 F HA 0.669 5.196 4.527 0.000 0.000 0.311 116 F C -0.272 175.391 175.800 -0.229 0.000 1.094 116 F CA -0.570 57.325 58.000 -0.175 0.000 0.923 116 F CB 2.032 40.920 39.000 -0.187 0.000 1.230 116 F HN 0.321 nan 8.300 nan 0.000 0.450 117 I N 2.399 122.862 120.570 -0.177 0.000 2.569 117 I HA 0.590 4.760 4.170 0.000 0.000 0.296 117 I C -1.738 174.185 176.117 -0.323 0.000 1.028 117 I CA -0.754 60.514 61.300 -0.053 0.000 1.082 117 I CB 1.564 39.663 38.000 0.166 0.000 1.264 117 I HN 0.461 nan 8.210 nan 0.000 0.429 118 F N 7.612 127.699 119.950 0.227 0.000 2.499 118 F HA 0.514 5.041 4.527 0.000 0.000 0.333 118 F C -2.190 173.599 175.800 -0.018 0.000 1.138 118 F CA -2.019 56.021 58.000 0.066 0.000 0.945 118 F CB 1.392 40.425 39.000 0.054 0.000 1.181 118 F HN 0.245 nan 8.300 nan 0.000 0.435 119 P HA 0.201 nan 4.420 nan 0.000 0.274 119 P C -2.672 174.529 177.300 -0.166 0.000 1.256 119 P CA -1.537 61.303 63.100 -0.433 0.000 0.795 119 P CB 0.119 31.205 31.700 -1.023 0.000 1.038 120 P HA 0.031 nan 4.420 nan 0.000 0.275 120 P C 0.200 177.400 177.300 -0.166 0.000 1.227 120 P CA 0.096 63.053 63.100 -0.237 0.000 0.781 120 P CB 0.277 31.695 31.700 -0.471 0.000 0.906 121 S N 1.276 116.903 115.700 -0.120 0.000 2.584 121 S HA 0.013 4.483 4.470 0.000 0.000 0.270 121 S C 0.828 175.385 174.600 -0.071 0.000 1.346 121 S CA 0.155 58.306 58.200 -0.081 0.000 1.018 121 S CB 0.209 63.368 63.200 -0.068 0.000 0.899 121 S HN 0.357 nan 8.310 nan 0.000 0.542 122 D N 0.847 121.223 120.400 -0.040 0.000 2.097 122 D HA -0.084 4.556 4.640 0.000 0.000 0.197 122 D C 1.894 178.178 176.300 -0.026 0.000 0.984 122 D CA 1.589 55.577 54.000 -0.021 0.000 0.826 122 D CB -0.222 40.575 40.800 -0.005 0.000 0.973 122 D HN 0.895 nan 8.370 nan 0.000 0.460 123 E N 0.724 120.906 120.200 -0.029 0.000 2.208 123 E HA -0.318 4.032 4.350 0.000 0.000 0.202 123 E C 1.833 178.411 176.600 -0.037 0.000 1.014 123 E CA 1.485 57.867 56.400 -0.029 0.000 0.819 123 E CB -0.127 29.555 29.700 -0.031 0.000 0.735 123 E HN 0.379 nan 8.360 nan 0.000 0.469 124 Q N -0.421 119.347 119.800 -0.053 0.000 2.123 124 Q HA -0.009 4.331 4.340 0.000 0.000 0.196 124 Q C 2.295 178.257 176.000 -0.063 0.000 0.958 124 Q CA 0.873 56.637 55.803 -0.065 0.000 0.841 124 Q CB -0.035 28.647 28.738 -0.093 0.000 0.915 124 Q HN 0.429 nan 8.270 nan 0.000 0.455 125 L N 0.907 122.091 121.223 -0.064 0.000 2.129 125 L HA -0.232 4.108 4.340 0.000 0.000 0.212 125 L C 2.383 179.244 176.870 -0.015 0.000 1.087 125 L CA 1.323 56.136 54.840 -0.044 0.000 0.757 125 L CB -0.361 41.691 42.059 -0.013 0.000 0.896 125 L HN 0.167 nan 8.230 nan 0.000 0.434 126 K N -0.044 120.349 120.400 -0.012 0.000 2.160 126 K HA -0.194 4.126 4.320 0.000 0.000 0.206 126 K C 2.293 178.888 176.600 -0.009 0.000 1.047 126 K CA 1.763 58.047 56.287 -0.005 0.000 0.930 126 K CB -0.243 32.253 32.500 -0.007 0.000 0.720 126 K HN 0.437 nan 8.250 nan 0.000 0.450 127 S N -0.559 115.130 115.700 -0.019 0.000 2.474 127 S HA -0.026 4.444 4.470 0.000 0.000 0.235 127 S C 1.383 175.974 174.600 -0.015 0.000 0.997 127 S CA 0.856 59.045 58.200 -0.019 0.000 0.949 127 S CB -0.026 63.157 63.200 -0.028 0.000 0.766 127 S HN 0.456 nan 8.310 nan 0.000 0.517 128 G N -0.204 108.588 108.800 -0.013 0.000 2.131 128 G HA2 -0.110 3.851 3.960 0.000 0.000 0.201 128 G HA3 -0.110 3.851 3.960 0.000 0.000 0.201 128 G C 0.020 174.913 174.900 -0.012 0.000 1.000 128 G CA -0.031 45.066 45.100 -0.004 0.000 0.680 128 G HN 0.845 nan 8.290 nan 0.000 0.514 129 T N -0.887 113.645 114.554 -0.037 0.000 2.868 129 T HA 0.840 5.190 4.350 0.000 0.000 0.306 129 T C -0.526 174.101 174.700 -0.121 0.000 1.224 129 T CA 0.135 62.199 62.100 -0.060 0.000 1.012 129 T CB 2.188 71.021 68.868 -0.058 0.000 1.221 129 T HN 1.685 nan 8.240 nan 0.000 0.499 130 A N 1.262 123.976 122.820 -0.177 0.000 2.381 130 A HA 0.769 5.089 4.320 0.000 0.000 0.299 130 A C -0.528 176.875 177.584 -0.301 0.000 1.049 130 A CA -0.698 51.135 52.037 -0.340 0.000 0.715 130 A CB 1.335 19.945 19.000 -0.651 0.000 1.222 130 A HN 0.619 nan 8.150 nan 0.000 0.428 131 S N 0.986 116.526 115.700 -0.267 0.000 2.449 131 S HA 0.603 5.073 4.470 0.000 0.000 0.310 131 S C -0.296 174.191 174.600 -0.189 0.000 1.096 131 S CA -0.458 57.621 58.200 -0.202 0.000 1.095 131 S CB 1.346 64.471 63.200 -0.125 0.000 1.007 131 S HN 0.641 nan 8.310 nan 0.000 0.474 132 V N 3.720 123.517 119.914 -0.195 0.000 2.513 132 V HA 0.622 4.742 4.120 0.000 0.000 0.299 132 V C -0.413 175.764 176.094 0.139 0.000 1.035 132 V CA -0.664 61.617 62.300 -0.032 0.000 0.889 132 V CB 1.738 33.514 31.823 -0.079 0.000 0.988 132 V HN 0.638 nan 8.190 nan 0.000 0.440 133 V N 3.141 123.310 119.914 0.424 0.000 2.531 133 V HA 0.411 4.531 4.120 0.000 0.000 0.301 133 V C -0.496 175.987 176.094 0.649 0.000 1.034 133 V CA -0.483 62.120 62.300 0.505 0.000 0.865 133 V CB 1.882 33.892 31.823 0.312 0.000 0.995 133 V HN 1.017 nan 8.190 nan 0.000 0.424 134 c N 6.666 125.601 118.600 0.558 0.000 2.322 134 c HA 0.815 5.385 4.570 0.000 0.000 0.324 134 c C -0.547 173.709 174.090 0.277 0.000 1.284 134 c CA -0.535 55.970 56.329 0.293 0.000 1.606 134 c CB 0.552 43.019 42.510 -0.072 0.000 2.251 134 c HN 0.826 nan 8.230 nan 0.000 0.502 135 L N 6.908 128.314 121.223 0.305 0.000 2.325 135 L HA 0.729 5.070 4.340 0.000 0.000 0.281 135 L C -1.272 175.756 176.870 0.264 0.000 1.004 135 L CA -0.150 54.889 54.840 0.331 0.000 0.823 135 L CB 1.313 43.659 42.059 0.477 0.000 1.236 135 L HN 0.546 nan 8.230 nan 0.000 0.415 136 L N 5.769 127.127 121.223 0.225 0.000 2.283 136 L HA 0.461 4.801 4.340 0.000 0.000 0.281 136 L C 0.157 177.253 176.870 0.377 0.000 1.033 136 L CA 0.166 55.115 54.840 0.181 0.000 0.848 136 L CB 0.623 42.679 42.059 -0.005 0.000 1.226 136 L HN 0.653 nan 8.230 nan 0.000 0.429 137 N N 3.186 122.092 118.700 0.343 0.000 2.455 137 N HA 0.143 4.883 4.740 0.000 0.000 0.280 137 N C -0.579 175.108 175.510 0.295 0.000 1.055 137 N CA -0.420 52.823 53.050 0.321 0.000 0.961 137 N CB 0.568 39.255 38.487 0.334 0.000 1.121 137 N HN 0.500 nan 8.380 nan 0.000 0.476 138 N N 2.189 121.001 118.700 0.186 0.000 2.608 138 N HA -0.218 4.522 4.740 0.000 0.000 0.273 138 N C -1.424 174.177 175.510 0.151 0.000 1.133 138 N CA 0.994 54.093 53.050 0.082 0.000 0.726 138 N CB -1.364 37.168 38.487 0.074 0.000 0.890 138 N HN 0.489 nan 8.380 nan 0.000 0.548 139 F N -1.152 118.835 119.950 0.060 0.000 2.620 139 F HA 0.845 5.372 4.527 0.000 0.000 0.320 139 F C -0.692 175.253 175.800 0.243 0.000 1.069 139 F CA -1.355 56.661 58.000 0.028 0.000 0.953 139 F CB 1.544 40.410 39.000 -0.224 0.000 1.322 139 F HN 0.051 nan 8.300 nan 0.000 0.479 140 Y N 2.076 122.593 120.300 0.362 0.000 2.480 140 Y HA 0.552 5.102 4.550 0.000 0.000 0.329 140 Y C -2.985 173.207 175.900 0.487 0.000 1.127 140 Y CA -2.142 56.189 58.100 0.384 0.000 1.037 140 Y CB 2.555 41.127 38.460 0.186 0.000 1.320 140 Y HN 0.535 nan 8.280 nan 0.000 0.446 141 P HA 0.250 nan 4.420 nan 0.000 0.293 141 P C 0.083 177.305 177.300 -0.129 0.000 1.304 141 P CA -0.145 62.386 63.100 -0.948 0.000 0.767 141 P CB 1.275 32.515 31.700 -0.765 0.000 1.247 142 R N -0.317 119.966 120.500 -0.362 0.000 2.115 142 R HA -0.115 4.225 4.340 0.000 0.000 0.230 142 R C 0.675 176.975 176.300 0.000 0.000 1.111 142 R CA 0.870 56.728 56.100 -0.403 0.000 0.976 142 R CB -0.410 29.382 30.300 -0.847 0.000 0.870 142 R HN 0.497 nan 8.270 nan 0.000 0.445 143 E N 0.535 120.690 120.200 -0.075 0.000 2.366 143 E HA 0.222 4.572 4.350 0.000 0.000 0.266 143 E C -1.602 174.987 176.600 -0.020 0.000 1.015 143 E CA 0.303 56.667 56.400 -0.060 0.000 0.906 143 E CB 1.064 30.696 29.700 -0.114 0.000 0.979 143 E HN 0.328 nan 8.360 nan 0.000 0.443 144 A N 4.795 127.612 122.820 -0.005 0.000 2.555 144 A HA 0.462 4.782 4.320 0.000 0.000 0.297 144 A C -1.330 176.218 177.584 -0.059 0.000 1.060 144 A CA -0.915 51.096 52.037 -0.045 0.000 0.710 144 A CB 1.438 20.348 19.000 -0.150 0.000 1.282 144 A HN 0.515 nan 8.150 nan 0.000 0.399 145 K N 1.901 122.255 120.400 -0.077 0.000 2.323 145 K HA 0.660 4.980 4.320 0.000 0.000 0.259 145 K C -1.514 175.031 176.600 -0.092 0.000 0.947 145 K CA -0.390 55.859 56.287 -0.064 0.000 0.819 145 K CB 1.736 34.203 32.500 -0.055 0.000 1.109 145 K HN 0.508 nan 8.250 nan 0.000 0.429 146 V N 4.847 124.710 119.914 -0.085 0.000 2.409 146 V HA 0.311 4.431 4.120 0.000 0.000 0.291 146 V C -0.556 175.458 176.094 -0.134 0.000 1.020 146 V CA -0.770 61.442 62.300 -0.148 0.000 0.848 146 V CB 1.595 33.325 31.823 -0.155 0.000 0.990 146 V HN 0.737 nan 8.190 nan 0.000 0.430 147 Q N 3.314 123.005 119.800 -0.181 0.000 2.333 147 Q HA 0.414 4.754 4.340 0.000 0.000 0.267 147 Q C -1.453 174.441 176.000 -0.178 0.000 1.012 147 Q CA -0.524 55.218 55.803 -0.102 0.000 0.824 147 Q CB 2.728 31.438 28.738 -0.047 0.000 1.290 147 Q HN 0.705 nan 8.270 nan 0.000 0.449 148 W N 2.110 123.418 121.300 0.013 0.000 2.316 148 W HA 0.350 5.010 4.660 0.001 0.000 0.321 148 W C 0.224 176.739 176.519 -0.006 0.000 1.203 148 W CA -0.296 57.061 57.345 0.020 0.000 1.214 148 W CB 1.005 30.492 29.460 0.046 0.000 1.169 148 W HN 0.171 nan 8.180 nan 0.000 0.561 149 K N 2.556 123.099 120.400 0.238 0.000 2.541 149 K HA 0.464 4.784 4.320 0.000 0.000 0.250 149 K C -1.534 175.086 176.600 0.033 0.000 0.950 149 K CA -0.893 55.448 56.287 0.089 0.000 0.805 149 K CB 2.181 34.691 32.500 0.017 0.000 1.166 149 K HN 0.161 nan 8.250 nan 0.000 0.430 150 V N 2.815 122.696 119.914 -0.055 0.000 2.334 150 V HA 0.121 4.241 4.120 0.000 0.000 0.281 150 V C -0.139 175.858 176.094 -0.161 0.000 1.016 150 V CA -0.764 61.393 62.300 -0.239 0.000 0.832 150 V CB 1.077 32.697 31.823 -0.338 0.000 0.999 150 V HN 0.841 nan 8.190 nan 0.000 0.439 151 D N 4.474 124.767 120.400 -0.179 0.000 2.701 151 D HA -0.221 4.419 4.640 0.000 0.000 0.235 151 D C 1.054 177.326 176.300 -0.047 0.000 1.155 151 D CA 1.235 55.185 54.000 -0.083 0.000 0.649 151 D CB -0.815 39.982 40.800 -0.005 0.000 1.050 151 D HN 0.862 nan 8.370 nan 0.000 0.425 152 N N -2.928 115.739 118.700 -0.055 0.000 2.961 152 N HA -0.233 4.507 4.740 0.000 0.000 0.223 152 N C 0.332 175.832 175.510 -0.017 0.000 0.866 152 N CA 1.442 54.473 53.050 -0.031 0.000 1.030 152 N CB -1.359 37.112 38.487 -0.026 0.000 1.037 152 N HN 0.608 nan 8.380 nan 0.000 0.608 153 A N 1.036 123.845 122.820 -0.018 0.000 2.438 153 A HA 0.382 4.702 4.320 0.000 0.000 0.280 153 A C 0.504 178.085 177.584 -0.005 0.000 1.160 153 A CA -0.159 51.872 52.037 -0.011 0.000 0.821 153 A CB 0.068 19.059 19.000 -0.015 0.000 1.101 153 A HN 0.297 nan 8.150 nan 0.000 0.515 154 L N 3.009 124.238 121.223 0.011 0.000 2.410 154 L HA 0.223 4.563 4.340 0.000 0.000 0.273 154 L C 0.128 177.023 176.870 0.042 0.000 1.152 154 L CA 0.596 55.456 54.840 0.034 0.000 0.855 154 L CB 0.515 42.589 42.059 0.026 0.000 1.129 154 L HN 0.689 nan 8.230 nan 0.000 0.463 155 Q N 3.023 122.874 119.800 0.085 0.000 2.214 155 Q HA 0.544 4.884 4.340 0.000 0.000 0.251 155 Q C -0.811 175.238 176.000 0.080 0.000 0.936 155 Q CA -0.359 55.489 55.803 0.076 0.000 0.894 155 Q CB 1.748 30.548 28.738 0.104 0.000 1.252 155 Q HN 0.694 nan 8.270 nan 0.000 0.448 156 S N -1.081 114.648 115.700 0.049 0.000 2.592 156 S HA 0.507 4.977 4.470 0.000 0.000 0.275 156 S C 0.085 174.703 174.600 0.029 0.000 1.169 156 S CA 0.396 58.623 58.200 0.046 0.000 0.958 156 S CB 0.630 63.851 63.200 0.035 0.000 1.095 156 S HN 0.872 nan 8.310 nan 0.000 0.471 157 G N 3.832 112.652 108.800 0.033 0.000 2.176 157 G HA2 -0.239 3.722 3.960 0.000 0.000 0.253 157 G HA3 -0.239 3.722 3.960 0.000 0.000 0.253 157 G C 0.127 175.031 174.900 0.008 0.000 0.979 157 G CA 0.512 45.624 45.100 0.021 0.000 0.641 157 G HN 1.121 nan 8.290 nan 0.000 0.530 158 N N -0.022 118.677 118.700 -0.001 0.000 2.238 158 N HA 0.366 5.106 4.740 0.000 0.000 0.235 158 N C 0.232 175.705 175.510 -0.060 0.000 1.209 158 N CA 0.649 53.678 53.050 -0.035 0.000 0.879 158 N CB 0.305 38.759 38.487 -0.055 0.000 1.136 158 N HN 0.998 nan 8.380 nan 0.000 0.517 159 S N -0.951 114.745 115.700 -0.007 0.000 2.595 159 S HA 0.644 5.114 4.470 0.000 0.000 0.281 159 S C -1.088 173.554 174.600 0.070 0.000 1.117 159 S CA -0.686 57.526 58.200 0.021 0.000 0.873 159 S CB 2.506 65.770 63.200 0.107 0.000 1.108 159 S HN 0.120 nan 8.310 nan 0.000 0.477 160 Q N 0.339 120.193 119.800 0.090 0.000 2.389 160 Q HA 0.480 4.821 4.340 0.000 0.000 0.277 160 Q C -1.382 174.691 176.000 0.122 0.000 1.082 160 Q CA -0.678 55.178 55.803 0.089 0.000 0.810 160 Q CB 2.755 31.527 28.738 0.057 0.000 1.374 160 Q HN 0.769 nan 8.270 nan 0.000 0.422 161 E N 0.571 120.838 120.200 0.110 0.000 2.221 161 E HA 0.615 4.966 4.350 0.000 0.000 0.268 161 E C -1.146 175.514 176.600 0.099 0.000 0.933 161 E CA -0.614 55.858 56.400 0.120 0.000 0.809 161 E CB 2.311 32.079 29.700 0.113 0.000 1.190 161 E HN 0.311 nan 8.360 nan 0.000 0.406 162 S N 1.180 116.945 115.700 0.108 0.000 2.541 162 S HA 0.508 4.978 4.470 0.000 0.000 0.280 162 S C -1.674 172.994 174.600 0.114 0.000 1.112 162 S CA -0.703 57.554 58.200 0.096 0.000 0.925 162 S CB 1.742 64.991 63.200 0.082 0.000 1.067 162 S HN 0.289 nan 8.310 nan 0.000 0.479 163 V N 4.603 124.581 119.914 0.107 0.000 2.709 163 V HA 0.790 4.910 4.120 0.000 0.000 0.308 163 V C 0.184 176.349 176.094 0.117 0.000 1.062 163 V CA -0.068 62.306 62.300 0.123 0.000 0.901 163 V CB 1.774 33.667 31.823 0.116 0.000 1.003 163 V HN 1.152 nan 8.190 nan 0.000 0.425 164 T N 3.422 118.044 114.554 0.114 0.000 2.766 164 T HA 0.418 4.768 4.350 0.000 0.000 0.295 164 T C 0.099 174.876 174.700 0.127 0.000 1.024 164 T CA -0.486 61.669 62.100 0.091 0.000 1.018 164 T CB 0.646 69.538 68.868 0.041 0.000 1.002 164 T HN 0.770 nan 8.240 nan 0.000 0.532 165 E N 0.790 121.046 120.200 0.094 0.000 2.373 165 E HA 0.073 4.423 4.350 0.000 0.000 0.263 165 E C 0.244 176.708 176.600 -0.226 0.000 1.073 165 E CA -0.325 56.133 56.400 0.096 0.000 0.894 165 E CB 0.632 30.482 29.700 0.251 0.000 1.008 165 E HN 0.720 nan 8.360 nan 0.000 0.420 166 Q N 1.508 120.898 119.800 -0.683 0.000 2.304 166 Q HA -0.125 4.215 4.340 0.000 0.000 0.315 166 Q C -0.589 174.925 176.000 -0.810 0.000 1.075 166 Q CA 0.441 55.534 55.803 -1.183 0.000 0.988 166 Q CB 0.385 28.171 28.738 -1.587 0.000 1.146 166 Q HN 0.342 nan 8.270 nan 0.000 0.383 167 D N 0.927 120.996 120.400 -0.552 0.000 2.389 167 D HA 0.003 4.643 4.640 0.000 0.000 0.247 167 D C 0.793 176.965 176.300 -0.213 0.000 1.128 167 D CA 0.380 54.209 54.000 -0.284 0.000 0.884 167 D CB 0.914 41.586 40.800 -0.214 0.000 1.194 167 D HN 0.558 nan 8.370 nan 0.000 0.441 168 S N 2.948 118.605 115.700 -0.070 0.000 2.522 168 S HA -0.047 4.424 4.470 0.000 0.000 0.227 168 S C 1.293 175.888 174.600 -0.008 0.000 0.986 168 S CA 0.510 58.720 58.200 0.017 0.000 0.929 168 S CB 0.034 63.286 63.200 0.086 0.000 0.769 168 S HN 0.466 nan 8.310 nan 0.000 0.529 169 K N 1.010 121.386 120.400 -0.040 0.000 2.190 169 K HA 0.061 4.382 4.320 0.000 0.000 0.202 169 K C 1.141 177.703 176.600 -0.062 0.000 1.045 169 K CA 1.236 57.502 56.287 -0.036 0.000 0.976 169 K CB -0.021 32.463 32.500 -0.027 0.000 0.849 169 K HN 0.557 nan 8.250 nan 0.000 0.468 170 D N -1.283 119.061 120.400 -0.093 0.000 2.433 170 D HA 0.063 4.703 4.640 0.000 0.000 0.211 170 D C -0.034 176.164 176.300 -0.170 0.000 1.114 170 D CA 0.022 53.957 54.000 -0.107 0.000 0.837 170 D CB 0.656 41.409 40.800 -0.079 0.000 0.984 170 D HN -0.101 nan 8.370 nan 0.000 0.505 171 S N -0.972 114.589 115.700 -0.232 0.000 3.490 171 S HA -0.177 4.293 4.470 0.000 0.000 0.301 171 S C 0.553 174.903 174.600 -0.417 0.000 1.233 171 S CA 1.019 59.012 58.200 -0.345 0.000 0.914 171 S CB -2.681 60.329 63.200 -0.317 0.000 1.047 171 S HN 0.856 nan 8.310 nan 0.000 0.602 172 T N -1.237 113.099 114.554 -0.364 0.000 2.897 172 T HA 0.759 5.109 4.350 0.000 0.000 0.278 172 T C -0.298 174.020 174.700 -0.637 0.000 0.981 172 T CA -0.604 61.298 62.100 -0.330 0.000 0.973 172 T CB 1.020 69.793 68.868 -0.158 0.000 1.092 172 T HN 0.178 nan 8.240 nan 0.000 0.543 173 Y N -0.704 119.339 120.300 -0.429 0.000 2.549 173 Y HA 0.664 5.214 4.550 0.000 0.000 0.339 173 Y C 0.543 176.037 175.900 -0.677 0.000 1.053 173 Y CA -0.866 56.903 58.100 -0.552 0.000 1.105 173 Y CB 2.518 40.561 38.460 -0.696 0.000 1.258 173 Y HN 0.781 nan 8.280 nan 0.000 0.478 174 S N 1.618 117.220 115.700 -0.164 0.000 2.634 174 S HA 0.761 5.231 4.470 0.000 0.000 0.296 174 S C -1.715 173.009 174.600 0.207 0.000 1.104 174 S CA -0.854 57.374 58.200 0.046 0.000 0.920 174 S CB 2.110 65.368 63.200 0.097 0.000 1.111 174 S HN 0.582 nan 8.310 nan 0.000 0.493 175 L N 1.792 123.235 121.223 0.367 0.000 2.455 175 L HA 0.733 5.073 4.340 0.000 0.000 0.264 175 L C -0.971 176.037 176.870 0.230 0.000 0.968 175 L CA -0.294 54.725 54.840 0.298 0.000 0.827 175 L CB 1.997 44.282 42.059 0.377 0.000 1.317 175 L HN 0.806 nan 8.230 nan 0.000 0.407 176 S N 2.147 117.958 115.700 0.185 0.000 2.472 176 S HA 0.716 5.186 4.470 0.000 0.000 0.303 176 S C -0.636 174.081 174.600 0.194 0.000 1.099 176 S CA -0.606 57.707 58.200 0.187 0.000 1.077 176 S CB 1.800 65.092 63.200 0.154 0.000 1.031 176 S HN 0.628 nan 8.310 nan 0.000 0.487 177 S N 1.515 117.364 115.700 0.248 0.000 2.502 177 S HA 0.684 5.154 4.470 0.000 0.000 0.304 177 S C -0.941 173.932 174.600 0.456 0.000 1.097 177 S CA -0.444 57.956 58.200 0.333 0.000 1.045 177 S CB 1.114 64.524 63.200 0.349 0.000 1.019 177 S HN 0.813 nan 8.310 nan 0.000 0.481 178 T N 4.922 119.660 114.554 0.307 0.000 2.809 178 T HA 0.425 4.775 4.350 0.000 0.000 0.284 178 T C -0.951 173.722 174.700 -0.045 0.000 0.992 178 T CA -0.370 61.821 62.100 0.153 0.000 0.957 178 T CB 0.954 69.865 68.868 0.073 0.000 0.942 178 T HN 0.517 nan 8.240 nan 0.000 0.439 179 L N 4.174 125.175 121.223 -0.370 0.000 2.265 179 L HA 0.559 4.899 4.340 0.000 0.000 0.289 179 L C -0.184 176.465 176.870 -0.368 0.000 1.033 179 L CA 0.210 54.668 54.840 -0.636 0.000 0.814 179 L CB 0.981 42.144 42.059 -1.493 0.000 1.203 179 L HN 0.516 nan 8.230 nan 0.000 0.423 180 T N 6.737 121.155 114.554 -0.227 0.000 2.756 180 T HA 0.589 4.939 4.350 0.000 0.000 0.290 180 T C -0.386 174.243 174.700 -0.119 0.000 0.985 180 T CA -0.172 61.836 62.100 -0.154 0.000 0.955 180 T CB 0.420 69.230 68.868 -0.098 0.000 0.930 180 T HN 0.454 nan 8.240 nan 0.000 0.451 181 L N 2.514 123.673 121.223 -0.105 0.000 2.370 181 L HA 0.578 4.918 4.340 0.000 0.000 0.266 181 L C 0.662 177.525 176.870 -0.013 0.000 1.002 181 L CA -1.004 53.816 54.840 -0.033 0.000 0.818 181 L CB 2.257 44.339 42.059 0.038 0.000 1.325 181 L HN 0.671 nan 8.230 nan 0.000 0.418 182 S N 1.261 116.975 115.700 0.023 0.000 2.584 182 S HA 0.082 4.553 4.470 0.000 0.000 0.270 182 S C 0.925 175.573 174.600 0.081 0.000 1.346 182 S CA -0.201 58.019 58.200 0.033 0.000 1.018 182 S CB 1.130 64.352 63.200 0.037 0.000 0.899 182 S HN 0.771 nan 8.310 nan 0.000 0.542 183 K N 1.629 122.070 120.400 0.069 0.000 2.009 183 K HA -0.156 4.164 4.320 0.000 0.000 0.210 183 K C 2.332 179.025 176.600 0.155 0.000 1.049 183 K CA 1.481 57.840 56.287 0.120 0.000 0.929 183 K CB -1.005 31.540 32.500 0.074 0.000 0.714 183 K HN 0.829 nan 8.250 nan 0.000 0.440 184 A N 1.704 124.586 122.820 0.103 0.000 1.917 184 A HA -0.235 4.085 4.320 0.000 0.000 0.219 184 A C 1.741 179.396 177.584 0.119 0.000 1.182 184 A CA 2.227 54.320 52.037 0.093 0.000 0.633 184 A CB -0.592 18.447 19.000 0.064 0.000 0.819 184 A HN 0.427 nan 8.150 nan 0.000 0.448 185 D N -1.973 118.508 120.400 0.136 0.000 2.103 185 D HA -0.119 4.521 4.640 0.000 0.000 0.199 185 D C 1.741 178.188 176.300 0.245 0.000 0.978 185 D CA 1.493 55.593 54.000 0.168 0.000 0.829 185 D CB -0.532 40.340 40.800 0.121 0.000 0.981 185 D HN 0.568 nan 8.370 nan 0.000 0.464 186 Y N 2.179 122.556 120.300 0.128 0.000 2.207 186 Y HA -0.191 4.359 4.550 0.000 0.000 0.287 186 Y C 2.010 178.043 175.900 0.222 0.000 1.156 186 Y CA 1.466 59.672 58.100 0.176 0.000 1.182 186 Y CB 0.085 38.569 38.460 0.041 0.000 0.979 186 Y HN -0.088 nan 8.280 nan 0.000 0.521 187 E N 0.068 120.336 120.200 0.114 0.000 2.150 187 E HA -0.141 4.210 4.350 0.000 0.000 0.193 187 E C 1.168 177.769 176.600 0.000 0.000 0.985 187 E CA 0.968 57.381 56.400 0.022 0.000 0.814 187 E CB -0.096 29.649 29.700 0.076 0.000 0.752 187 E HN 0.399 nan 8.360 nan 0.000 0.466 188 K N 0.902 121.336 120.400 0.056 0.000 2.577 188 K HA 0.151 4.471 4.320 0.000 0.000 0.210 188 K C 0.088 176.616 176.600 -0.120 0.000 1.048 188 K CA 0.090 56.372 56.287 -0.008 0.000 1.188 188 K CB 0.223 32.731 32.500 0.013 0.000 0.910 188 K HN 0.182 nan 8.250 nan 0.000 0.483 189 H N -0.623 118.403 119.070 -0.072 0.000 2.996 189 H HA 0.253 4.809 4.556 0.000 0.000 0.368 189 H C 0.298 175.505 175.328 -0.202 0.000 1.185 189 H CA -0.488 55.467 56.048 -0.155 0.000 1.160 189 H CB 2.351 31.990 29.762 -0.205 0.000 1.820 189 H HN -0.178 nan 8.280 nan 0.000 0.547 190 K N 0.769 121.073 120.400 -0.161 0.000 2.214 190 K HA 0.144 4.464 4.320 0.000 0.000 0.210 190 K C 0.324 176.820 176.600 -0.174 0.000 1.036 190 K CA 0.234 56.451 56.287 -0.117 0.000 0.958 190 K CB 0.621 33.068 32.500 -0.088 0.000 0.973 190 K HN 0.090 nan 8.250 nan 0.000 0.466 191 V N 2.437 122.184 119.914 -0.278 0.000 2.383 191 V HA 0.259 4.379 4.120 0.000 0.000 0.275 191 V C -1.612 174.201 176.094 -0.468 0.000 1.036 191 V CA -0.556 61.583 62.300 -0.269 0.000 0.889 191 V CB 0.287 32.020 31.823 -0.150 0.000 0.985 191 V HN 0.147 nan 8.190 nan 0.000 0.459 192 Y N 5.497 125.548 120.300 -0.416 0.000 2.334 192 Y HA 0.743 5.293 4.550 0.000 0.000 0.336 192 Y C 0.474 176.240 175.900 -0.224 0.000 0.960 192 Y CA -0.151 57.735 58.100 -0.358 0.000 1.164 192 Y CB 1.788 39.858 38.460 -0.649 0.000 1.155 192 Y HN 0.802 nan 8.280 nan 0.000 0.478 193 A N 2.138 125.023 122.820 0.109 0.000 2.380 193 A HA 0.741 5.062 4.320 0.000 0.000 0.315 193 A C -1.381 176.194 177.584 -0.015 0.000 1.101 193 A CA -0.692 51.366 52.037 0.036 0.000 0.771 193 A CB 1.255 20.239 19.000 -0.026 0.000 1.287 193 A HN 0.808 nan 8.150 nan 0.000 0.436 194 c N 1.467 119.941 118.600 -0.210 0.000 2.346 194 c HA 0.688 5.259 4.570 0.000 0.000 0.326 194 c C -0.447 173.447 174.090 -0.326 0.000 1.224 194 c CA -0.356 55.663 56.329 -0.517 0.000 1.408 194 c CB -0.043 42.081 42.510 -0.642 0.000 2.089 194 c HN 0.926 nan 8.230 nan 0.000 0.456 195 E N 4.901 124.919 120.200 -0.304 0.000 2.114 195 E HA 0.586 4.936 4.350 0.000 0.000 0.266 195 E C -1.283 175.201 176.600 -0.193 0.000 0.896 195 E CA -0.318 55.964 56.400 -0.196 0.000 0.750 195 E CB 1.209 30.828 29.700 -0.135 0.000 1.121 195 E HN 0.613 nan 8.360 nan 0.000 0.413 196 V N 4.209 124.016 119.914 -0.177 0.000 2.398 196 V HA 0.358 4.478 4.120 0.000 0.000 0.286 196 V C 0.012 176.029 176.094 -0.127 0.000 1.026 196 V CA -0.527 61.670 62.300 -0.172 0.000 0.868 196 V CB 1.785 33.488 31.823 -0.200 0.000 0.982 196 V HN 0.719 nan 8.190 nan 0.000 0.443 197 T N 4.639 119.128 114.554 -0.108 0.000 2.829 197 T HA 0.603 4.953 4.350 0.000 0.000 0.280 197 T C -0.864 173.815 174.700 -0.035 0.000 0.999 197 T CA -0.350 61.708 62.100 -0.071 0.000 0.983 197 T CB 0.853 69.679 68.868 -0.070 0.000 0.968 197 T HN 0.801 nan 8.240 nan 0.000 0.446 198 H N 1.694 120.681 119.070 -0.138 0.000 3.094 198 H HA 0.111 4.667 4.556 0.000 0.000 0.346 198 H C 0.429 175.707 175.328 -0.083 0.000 1.238 198 H CA -0.409 55.555 56.048 -0.141 0.000 1.209 198 H CB 1.855 31.489 29.762 -0.213 0.000 1.911 198 H HN 0.752 nan 8.280 nan 0.000 0.540 199 Q N 2.190 121.685 119.800 -0.508 0.000 2.439 199 Q HA -0.003 4.337 4.340 0.000 0.000 0.211 199 Q C 0.918 176.909 176.000 -0.015 0.000 0.978 199 Q CA 1.748 57.415 55.803 -0.228 0.000 0.897 199 Q CB 0.010 28.590 28.738 -0.263 0.000 0.956 199 Q HN 0.669 nan 8.270 nan 0.000 0.483 200 G N 0.825 109.765 108.800 0.235 0.000 2.777 200 G HA2 0.153 4.113 3.960 0.000 0.000 0.211 200 G HA3 0.153 4.113 3.960 0.000 0.000 0.211 200 G C 0.274 175.246 174.900 0.120 0.000 1.149 200 G CA -0.312 44.924 45.100 0.227 0.000 0.785 200 G HN 0.212 nan 8.290 nan 0.000 0.536 201 L N 1.107 122.387 121.223 0.096 0.000 2.264 201 L HA 0.270 4.610 4.340 0.000 0.000 0.289 201 L C 1.284 178.158 176.870 0.006 0.000 1.044 201 L CA -0.578 54.278 54.840 0.026 0.000 0.807 201 L CB 1.925 43.984 42.059 0.001 0.000 1.192 201 L HN -0.052 nan 8.230 nan 0.000 0.425 202 S N 0.673 116.372 115.700 -0.002 0.000 2.447 202 S HA -0.076 4.394 4.470 0.000 0.000 0.233 202 S C 0.678 175.268 174.600 -0.018 0.000 1.006 202 S CA 0.767 58.962 58.200 -0.009 0.000 0.957 202 S CB -0.002 63.193 63.200 -0.008 0.000 0.773 202 S HN 0.707 nan 8.310 nan 0.000 0.507 203 S N 0.773 116.459 115.700 -0.023 0.000 2.533 203 S HA 0.455 4.925 4.470 0.000 0.000 0.271 203 S C -3.174 171.402 174.600 -0.041 0.000 1.143 203 S CA -1.587 56.594 58.200 -0.031 0.000 0.891 203 S CB 1.260 64.442 63.200 -0.030 0.000 1.105 203 S HN -0.120 nan 8.310 nan 0.000 0.468 204 P HA 0.155 nan 4.420 nan 0.000 0.265 204 P C -0.685 176.571 177.300 -0.073 0.000 1.193 204 P CA -0.173 62.889 63.100 -0.063 0.000 0.765 204 P CB 0.279 31.941 31.700 -0.065 0.000 0.823 205 V N 3.485 123.343 119.914 -0.092 0.000 2.539 205 V HA 0.389 4.510 4.120 0.000 0.000 0.292 205 V C 0.573 176.596 176.094 -0.118 0.000 1.045 205 V CA -0.049 62.189 62.300 -0.104 0.000 0.945 205 V CB 1.602 33.351 31.823 -0.124 0.000 0.993 205 V HN 0.564 nan 8.190 nan 0.000 0.464 206 T N 4.715 119.205 114.554 -0.107 0.000 2.847 206 T HA 0.413 4.763 4.350 0.000 0.000 0.291 206 T C -0.509 174.132 174.700 -0.098 0.000 0.998 206 T CA -0.791 61.244 62.100 -0.108 0.000 0.967 206 T CB 0.959 69.777 68.868 -0.084 0.000 0.954 206 T HN 0.417 nan 8.240 nan 0.000 0.441 207 K N 2.615 122.949 120.400 -0.110 0.000 2.159 207 K HA 0.771 5.091 4.320 0.000 0.000 0.266 207 K C 0.011 176.600 176.600 -0.018 0.000 0.975 207 K CA -0.571 55.673 56.287 -0.071 0.000 0.865 207 K CB 1.853 34.296 32.500 -0.096 0.000 1.087 207 K HN 0.800 nan 8.250 nan 0.000 0.446 208 S N 1.161 116.883 115.700 0.036 0.000 2.671 208 S HA 0.833 5.303 4.470 0.000 0.000 0.277 208 S C -0.960 173.752 174.600 0.186 0.000 1.165 208 S CA -0.937 57.301 58.200 0.064 0.000 0.822 208 S CB 1.247 64.438 63.200 -0.015 0.000 1.150 208 S HN 0.478 nan 8.310 nan 0.000 0.479 209 F N -0.922 119.110 119.950 0.137 0.000 2.654 209 F HA 0.748 5.275 4.527 0.000 0.000 0.308 209 F C -1.427 174.472 175.800 0.166 0.000 1.108 209 F CA -1.055 57.023 58.000 0.130 0.000 0.957 209 F CB 0.832 39.913 39.000 0.135 0.000 1.309 209 F HN 0.494 nan 8.300 nan 0.000 0.446 210 N N 1.444 120.344 118.700 0.334 0.000 2.456 210 N HA 0.272 5.012 4.740 0.000 0.000 0.288 210 N C -0.856 174.922 175.510 0.446 0.000 1.059 210 N CA -0.712 52.489 53.050 0.251 0.000 0.946 210 N CB 1.908 40.478 38.487 0.140 0.000 1.150 210 N HN 0.741 nan 8.380 nan 0.000 0.479 211 R N 1.299 122.025 120.500 0.377 0.000 2.488 211 R HA 0.252 4.592 4.340 0.000 0.000 0.306 211 R C -0.059 176.374 176.300 0.221 0.000 1.271 211 R CA 0.258 56.589 56.100 0.385 0.000 1.022 211 R CB -0.929 29.501 30.300 0.216 0.000 1.054 211 R HN 0.816 nan 8.270 nan 0.000 0.500 212 G N 2.972 111.894 108.800 0.203 0.000 2.743 212 G HA2 -0.116 3.844 3.960 0.000 0.000 0.192 212 G HA3 -0.116 3.844 3.960 0.000 0.000 0.192 212 G C -0.725 174.231 174.900 0.094 0.000 1.077 212 G CA -0.386 44.786 45.100 0.120 0.000 0.956 212 G HN 0.603 nan 8.290 nan 0.000 0.556 213 E N 0.000 120.250 120.200 0.084 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.438 56.400 0.064 0.000 0.976 213 E CB 0.000 29.747 29.700 0.079 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440