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 1ks4_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTMcSQYDSA SSPPYSVNQN LWGEYQGTGS QcVYVDKLSS SGASWHTEWT DATA SEQUENCE WSGGEGTVKS YSNSGVTFNK KLVSDVSSIP TSVEWKQDNT NVNADVAYDL DATA SEQUENCE FTAANVDHAT SSGDYELMIW LARYGNIQPI GKQIATATVG GKSWEVWYGS DATA SEQUENCE TTQAGAEQRT YSFVSESPIN SYSGDINAFF SYLTQNQGFP ASSQYLINLQ DATA SEQUENCE FGTEAFTGGP ATFTVDNWTA SVN 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 0.000 176.127 176.000 0.212 0.000 1.003 1 Q CA 0.000 55.895 55.803 0.153 0.000 1.022 1 Q CB 0.000 28.785 28.738 0.078 0.000 1.108 2 T N 0.783 115.438 114.554 0.167 0.000 3.330 2 T HA 0.161 4.511 4.350 0.000 0.000 0.249 2 T C 0.504 175.222 174.700 0.029 0.000 0.980 2 T CA -0.155 62.044 62.100 0.164 0.000 0.920 2 T CB -0.674 68.290 68.868 0.159 0.000 1.065 2 T HN 0.515 nan 8.240 nan 0.000 0.588 3 M N -0.281 119.315 119.600 -0.007 0.000 3.689 3 M HA 0.171 4.651 4.480 0.000 0.000 0.176 3 M C 0.052 176.302 176.300 -0.083 0.000 1.696 3 M CA 0.003 55.282 55.300 -0.036 0.000 1.766 3 M CB -1.320 31.258 32.600 -0.037 0.000 1.235 3 M HN 0.119 nan 8.290 nan 0.000 0.526 4 c N -0.403 118.152 118.600 -0.074 0.000 2.396 4 c HA 0.236 4.806 4.570 0.000 0.000 0.334 4 c C 1.746 175.795 174.090 -0.068 0.000 1.313 4 c CA -0.564 55.709 56.329 -0.092 0.000 1.719 4 c CB -1.891 40.572 42.510 -0.077 0.000 1.893 4 c HN 0.874 nan 8.230 nan 0.000 0.589 5 S N 0.325 115.988 115.700 -0.061 0.000 2.625 5 S HA 0.049 4.519 4.470 0.000 0.000 0.258 5 S C 1.349 175.879 174.600 -0.115 0.000 1.256 5 S CA 0.117 58.282 58.200 -0.058 0.000 0.983 5 S CB 0.488 63.671 63.200 -0.028 0.000 1.032 5 S HN 0.634 nan 8.310 nan 0.000 0.572 6 Q N -0.692 119.015 119.800 -0.155 0.000 1.965 6 Q HA -0.030 4.311 4.340 0.000 0.000 0.200 6 Q C -0.677 175.012 176.000 -0.517 0.000 0.981 6 Q CA 1.321 56.896 55.803 -0.381 0.000 0.834 6 Q CB -0.045 28.439 28.738 -0.424 0.000 0.900 6 Q HN 0.748 nan 8.270 nan 0.000 0.426 7 Y N 0.662 120.938 120.300 -0.039 0.000 2.326 7 Y HA 0.380 4.930 4.550 0.000 0.000 0.331 7 Y C -1.346 174.522 175.900 -0.054 0.000 0.962 7 Y CA -1.128 56.943 58.100 -0.048 0.000 1.167 7 Y CB 1.718 40.152 38.460 -0.043 0.000 1.148 7 Y HN 0.085 nan 8.280 nan 0.000 0.463 8 D N 0.676 121.109 120.400 0.055 0.000 2.732 8 D HA 0.702 5.342 4.640 0.000 0.000 0.229 8 D C -1.088 175.192 176.300 -0.033 0.000 1.152 8 D CA -0.796 53.205 54.000 0.003 0.000 0.854 8 D CB 2.126 42.908 40.800 -0.031 0.000 1.590 8 D HN 0.236 nan 8.370 nan 0.000 0.468 9 S N 0.215 115.897 115.700 -0.030 0.000 2.541 9 S HA 0.857 5.327 4.470 0.000 0.000 0.280 9 S C -1.357 173.225 174.600 -0.030 0.000 1.112 9 S CA -0.756 57.417 58.200 -0.045 0.000 0.925 9 S CB 1.810 64.990 63.200 -0.033 0.000 1.067 9 S HN 0.568 nan 8.310 nan 0.000 0.479 10 A N 2.304 125.103 122.820 -0.035 0.000 2.332 10 A HA 0.798 5.118 4.320 0.000 0.000 0.300 10 A C -0.272 177.323 177.584 0.019 0.000 1.153 10 A CA -0.683 51.353 52.037 -0.003 0.000 0.764 10 A CB 0.861 19.860 19.000 -0.002 0.000 1.174 10 A HN 0.880 nan 8.150 nan 0.000 0.467 11 S N 0.888 116.612 115.700 0.040 0.000 2.570 11 S HA 0.823 5.293 4.470 0.000 0.000 0.286 11 S C -0.481 174.172 174.600 0.088 0.000 1.099 11 S CA -0.446 57.798 58.200 0.073 0.000 0.913 11 S CB 1.951 65.186 63.200 0.059 0.000 1.085 11 S HN 1.336 nan 8.310 nan 0.000 0.480 12 S N 2.417 118.196 115.700 0.132 0.000 2.383 12 S HA 0.503 4.973 4.470 0.000 0.000 0.196 12 S C -2.960 171.742 174.600 0.170 0.000 1.364 12 S CA -1.173 57.107 58.200 0.133 0.000 1.212 12 S CB 0.087 63.372 63.200 0.141 0.000 1.171 12 S HN 0.593 nan 8.310 nan 0.000 0.456 13 P HA -0.024 nan 4.420 nan 0.000 0.262 13 P C -2.169 175.200 177.300 0.115 0.000 1.151 13 P CA -0.495 62.660 63.100 0.091 0.000 0.757 13 P CB 0.175 31.909 31.700 0.057 0.000 0.754 14 P HA 0.057 nan 4.420 nan 0.000 0.258 14 P C -0.636 176.596 177.300 -0.112 0.000 1.416 14 P CA 0.246 63.306 63.100 -0.067 0.000 0.927 14 P CB 0.206 31.821 31.700 -0.142 0.000 1.444 15 Y N 0.913 121.301 120.300 0.147 0.000 2.403 15 Y HA 0.453 5.003 4.550 0.000 0.000 0.323 15 Y C 1.276 177.264 175.900 0.146 0.000 1.226 15 Y CA -0.029 58.193 58.100 0.203 0.000 1.235 15 Y CB 1.506 40.108 38.460 0.238 0.000 1.248 15 Y HN -0.065 nan 8.280 nan 0.000 0.489 16 S N -0.214 115.678 115.700 0.321 0.000 2.550 16 S HA 0.769 5.239 4.470 0.000 0.000 0.270 16 S C -1.857 172.740 174.600 -0.005 0.000 1.145 16 S CA -0.935 57.340 58.200 0.124 0.000 0.852 16 S CB 1.365 64.601 63.200 0.060 0.000 1.119 16 S HN 0.338 nan 8.310 nan 0.000 0.465 17 V N 2.355 122.187 119.914 -0.137 0.000 2.409 17 V HA 0.554 4.675 4.120 0.000 0.000 0.291 17 V C -1.164 174.717 176.094 -0.356 0.000 1.020 17 V CA -0.684 61.368 62.300 -0.415 0.000 0.848 17 V CB 1.245 32.827 31.823 -0.402 0.000 0.990 17 V HN 0.963 nan 8.190 nan 0.000 0.430 18 N N 3.243 121.669 118.700 -0.458 0.000 2.354 18 N HA 0.536 5.276 4.740 0.000 0.000 0.287 18 N C -0.863 174.452 175.510 -0.326 0.000 1.016 18 N CA -0.739 52.130 53.050 -0.302 0.000 0.871 18 N CB 1.893 40.257 38.487 -0.205 0.000 1.299 18 N HN 0.671 nan 8.380 nan 0.000 0.482 19 Q N 1.679 121.352 119.800 -0.212 0.000 2.279 19 Q HA 0.408 4.748 4.340 0.000 0.000 0.256 19 Q C -1.261 174.679 176.000 -0.099 0.000 0.937 19 Q CA -0.098 55.599 55.803 -0.176 0.000 0.933 19 Q CB 0.572 29.222 28.738 -0.147 0.000 1.189 19 Q HN 0.549 nan 8.270 nan 0.000 0.417 20 N N 4.531 123.179 118.700 -0.086 0.000 2.640 20 N HA 0.227 4.967 4.740 0.000 0.000 0.262 20 N C -1.957 173.544 175.510 -0.016 0.000 1.174 20 N CA -0.339 52.729 53.050 0.031 0.000 0.791 20 N CB 0.570 39.147 38.487 0.150 0.000 1.279 20 N HN 0.569 nan 8.380 nan 0.000 0.535 21 L N 3.952 125.034 121.223 -0.235 0.000 2.598 21 L HA 0.354 4.694 4.340 0.000 0.000 0.241 21 L C 0.815 177.447 176.870 -0.397 0.000 1.244 21 L CA -0.522 54.110 54.840 -0.347 0.000 1.198 21 L CB -0.586 41.284 42.059 -0.314 0.000 1.448 21 L HN 0.593 nan 8.230 nan 0.000 0.406 22 W N 0.090 121.188 121.300 -0.337 0.000 3.434 22 W HA 0.476 5.136 4.660 0.000 0.000 0.297 22 W C 0.281 176.646 176.519 -0.257 0.000 1.295 22 W CA 0.055 57.281 57.345 -0.198 0.000 1.731 22 W CB -0.296 29.170 29.460 0.010 0.000 1.070 22 W HN 0.477 nan 8.180 nan 0.000 0.726 23 G N 0.457 108.826 108.800 -0.719 0.000 4.213 23 G HA2 -0.056 3.904 3.960 0.000 0.000 0.274 23 G HA3 -0.056 3.904 3.960 0.000 0.000 0.274 23 G C 0.902 175.394 174.900 -0.679 0.000 1.033 23 G CA -0.210 44.434 45.100 -0.760 0.000 0.822 23 G HN 0.304 nan 8.290 nan 0.000 0.432 24 E N -0.063 119.717 120.200 -0.700 0.000 2.333 24 E HA -0.172 4.178 4.350 0.000 0.000 0.200 24 E C 0.729 177.113 176.600 -0.359 0.000 1.010 24 E CA 0.972 57.015 56.400 -0.595 0.000 0.841 24 E CB -0.000 29.348 29.700 -0.587 0.000 0.757 24 E HN 0.539 nan 8.360 nan 0.000 0.508 25 Y N -0.197 120.016 120.300 -0.146 0.000 2.468 25 Y HA 0.184 4.734 4.550 0.000 0.000 0.268 25 Y C 1.432 177.281 175.900 -0.084 0.000 1.177 25 Y CA 0.069 58.124 58.100 -0.075 0.000 1.265 25 Y CB 0.306 38.736 38.460 -0.050 0.000 1.103 25 Y HN 0.077 nan 8.280 nan 0.000 0.522 26 Q N -0.914 118.862 119.800 -0.040 0.000 2.396 26 Q HA 0.290 4.630 4.340 0.000 0.000 0.209 26 Q C 1.172 177.151 176.000 -0.035 0.000 0.906 26 Q CA 0.545 56.310 55.803 -0.063 0.000 0.927 26 Q CB 0.893 29.531 28.738 -0.167 0.000 1.069 26 Q HN 0.415 nan 8.270 nan 0.000 0.523 27 G N -0.230 108.559 108.800 -0.018 0.000 3.166 27 G HA2 0.527 4.487 3.960 0.000 0.000 0.267 27 G HA3 0.527 4.487 3.960 0.000 0.000 0.267 27 G C -1.164 173.869 174.900 0.222 0.000 1.256 27 G CA -0.322 44.836 45.100 0.096 0.000 0.859 27 G HN -0.095 nan 8.290 nan 0.000 0.590 28 T N -0.795 113.947 114.554 0.313 0.000 2.921 28 T HA 0.766 5.116 4.350 0.000 0.000 0.297 28 T C 0.006 174.819 174.700 0.188 0.000 1.013 28 T CA 0.353 62.604 62.100 0.251 0.000 0.990 28 T CB 1.537 70.480 68.868 0.125 0.000 1.023 28 T HN 1.834 nan 8.240 nan 0.000 0.447 29 G N 1.555 110.310 108.800 -0.074 0.000 2.345 29 G HA2 0.516 4.476 3.960 0.000 0.000 0.285 29 G HA3 0.516 4.476 3.960 0.000 0.000 0.285 29 G C -1.396 173.003 174.900 -0.835 0.000 1.297 29 G CA -0.184 44.587 45.100 -0.548 0.000 0.875 29 G HN 1.228 nan 8.290 nan 0.000 0.506 30 S N -1.370 113.765 115.700 -0.943 0.000 2.564 30 S HA 0.823 5.294 4.470 0.000 0.000 0.274 30 S C -0.996 173.306 174.600 -0.497 0.000 1.124 30 S CA -0.386 57.456 58.200 -0.596 0.000 0.869 30 S CB 2.432 65.465 63.200 -0.278 0.000 1.105 30 S HN 1.212 nan 8.310 nan 0.000 0.472 31 Q N 0.652 120.335 119.800 -0.195 0.000 2.281 31 Q HA 0.565 4.905 4.340 0.000 0.000 0.263 31 Q C -1.895 174.072 176.000 -0.055 0.000 0.989 31 Q CA -0.574 55.219 55.803 -0.016 0.000 0.852 31 Q CB 1.760 30.624 28.738 0.210 0.000 1.337 31 Q HN 0.959 nan 8.270 nan 0.000 0.418 32 c N 1.938 120.460 118.600 -0.130 0.000 2.595 32 c HA 0.851 5.421 4.570 0.000 0.000 0.338 32 c C -0.612 173.202 174.090 -0.460 0.000 1.219 32 c CA -0.457 55.672 56.329 -0.333 0.000 1.811 32 c CB 1.822 44.035 42.510 -0.494 0.000 2.313 32 c HN 0.662 nan 8.230 nan 0.000 0.499 33 V N 2.072 121.649 119.914 -0.562 0.000 2.531 33 V HA 0.447 4.567 4.120 0.000 0.000 0.301 33 V C -1.448 174.332 176.094 -0.524 0.000 1.034 33 V CA -0.453 61.601 62.300 -0.410 0.000 0.865 33 V CB 1.286 32.978 31.823 -0.219 0.000 0.995 33 V HN 0.774 nan 8.190 nan 0.000 0.424 34 Y N 3.033 123.254 120.300 -0.132 0.000 2.377 34 Y HA 0.630 5.180 4.550 0.000 0.000 0.339 34 Y C 0.145 176.067 175.900 0.036 0.000 1.011 34 Y CA -1.102 56.914 58.100 -0.140 0.000 1.093 34 Y CB 1.878 40.122 38.460 -0.360 0.000 1.201 34 Y HN 0.343 nan 8.280 nan 0.000 0.455 35 V N 3.773 123.839 119.914 0.253 0.000 2.465 35 V HA 0.161 4.281 4.120 0.000 0.000 0.279 35 V C -0.080 176.181 176.094 0.278 0.000 1.045 35 V CA -0.237 62.220 62.300 0.262 0.000 0.938 35 V CB 1.443 33.364 31.823 0.164 0.000 0.986 35 V HN 0.828 nan 8.190 nan 0.000 0.467 36 D N 2.441 123.020 120.400 0.299 0.000 2.394 36 D HA 0.148 4.788 4.640 0.000 0.000 0.226 36 D C 0.657 177.047 176.300 0.151 0.000 0.990 36 D CA 0.682 54.817 54.000 0.224 0.000 0.902 36 D CB 0.657 41.584 40.800 0.211 0.000 1.038 36 D HN 0.512 nan 8.370 nan 0.000 0.499 37 K N 0.347 120.842 120.400 0.159 0.000 2.587 37 K HA 0.343 4.663 4.320 0.000 0.000 0.256 37 K C -2.291 174.383 176.600 0.123 0.000 0.974 37 K CA -0.578 55.777 56.287 0.114 0.000 0.855 37 K CB 1.446 33.995 32.500 0.082 0.000 1.292 37 K HN -0.074 nan 8.250 nan 0.000 0.444 38 L N 3.215 124.500 121.223 0.104 0.000 2.476 38 L HA 0.620 4.960 4.340 0.000 0.000 0.269 38 L C -1.422 175.501 176.870 0.089 0.000 0.965 38 L CA 0.181 55.084 54.840 0.105 0.000 0.845 38 L CB 1.906 44.039 42.059 0.123 0.000 1.259 38 L HN 0.801 nan 8.230 nan 0.000 0.403 39 S N 1.204 116.950 115.700 0.077 0.000 2.752 39 S HA 0.445 4.915 4.470 0.000 0.000 0.284 39 S C 0.493 175.185 174.600 0.152 0.000 1.189 39 S CA 0.007 58.263 58.200 0.093 0.000 0.835 39 S CB 1.001 64.238 63.200 0.062 0.000 1.192 39 S HN 0.831 nan 8.310 nan 0.000 0.506 40 S N 0.034 115.839 115.700 0.174 0.000 2.603 40 S HA 0.076 4.546 4.470 0.000 0.000 0.229 40 S C 0.889 175.675 174.600 0.310 0.000 0.972 40 S CA 0.712 59.075 58.200 0.272 0.000 0.935 40 S CB -0.709 62.593 63.200 0.168 0.000 0.769 40 S HN 0.595 nan 8.310 nan 0.000 0.536 41 S N 0.359 116.140 115.700 0.135 0.000 2.539 41 S HA 0.616 5.086 4.470 0.000 0.000 0.221 41 S C 0.702 175.185 174.600 -0.195 0.000 0.987 41 S CA 0.005 58.240 58.200 0.059 0.000 0.929 41 S CB 0.814 64.031 63.200 0.028 0.000 0.832 41 S HN 0.949 nan 8.310 nan 0.000 0.492 42 G N 0.477 108.931 108.800 -0.577 0.000 2.336 42 G HA2 0.503 4.463 3.960 0.000 0.000 0.300 42 G HA3 0.503 4.463 3.960 0.000 0.000 0.300 42 G C -1.995 172.637 174.900 -0.447 0.000 1.375 42 G CA -0.243 44.356 45.100 -0.836 0.000 0.885 42 G HN 0.423 nan 8.290 nan 0.000 0.599 43 A N -0.566 122.173 122.820 -0.134 0.000 2.393 43 A HA 0.943 5.263 4.320 0.000 0.000 0.306 43 A C -0.250 177.539 177.584 0.342 0.000 1.050 43 A CA 0.136 52.295 52.037 0.203 0.000 0.724 43 A CB 1.971 21.215 19.000 0.406 0.000 1.248 43 A HN 2.038 nan 8.150 nan 0.000 0.424 44 S N 3.084 118.980 115.700 0.326 0.000 2.594 44 S HA 0.882 5.352 4.470 0.000 0.000 0.296 44 S C -1.178 173.650 174.600 0.381 0.000 1.124 44 S CA -0.411 57.935 58.200 0.244 0.000 1.011 44 S CB 0.627 63.904 63.200 0.128 0.000 1.016 44 S HN 1.353 nan 8.310 nan 0.000 0.485 45 W N 4.432 125.811 121.300 0.132 0.000 2.937 45 W HA 0.531 5.191 4.660 0.000 0.000 0.360 45 W C -1.734 174.920 176.519 0.225 0.000 1.215 45 W CA -0.783 56.668 57.345 0.177 0.000 1.183 45 W CB 0.243 29.759 29.460 0.093 0.000 1.458 45 W HN 0.857 nan 8.180 nan 0.000 0.574 46 H N -0.708 118.547 119.070 0.308 0.000 3.037 46 H HA 0.681 5.237 4.556 0.000 0.000 0.355 46 H C -1.929 173.632 175.328 0.388 0.000 1.263 46 H CA -0.575 55.555 56.048 0.136 0.000 1.129 46 H CB 1.911 31.710 29.762 0.063 0.000 1.861 46 H HN 0.489 nan 8.280 nan 0.000 0.546 47 T N 0.304 115.064 114.554 0.342 0.000 2.933 47 T HA 0.271 4.621 4.350 0.000 0.000 0.305 47 T C -1.255 173.657 174.700 0.354 0.000 1.092 47 T CA -0.648 61.615 62.100 0.272 0.000 1.008 47 T CB 1.959 71.061 68.868 0.390 0.000 1.102 47 T HN 0.663 nan 8.240 nan 0.000 0.469 48 E N 4.042 124.390 120.200 0.248 0.000 2.191 48 E HA 0.581 4.931 4.350 0.000 0.000 0.274 48 E C -1.144 175.604 176.600 0.248 0.000 0.948 48 E CA -0.785 55.738 56.400 0.205 0.000 0.802 48 E CB 1.124 30.923 29.700 0.165 0.000 1.137 48 E HN 0.688 nan 8.360 nan 0.000 0.397 49 W N 1.386 122.677 121.300 -0.015 0.000 3.146 49 W HA 0.502 5.162 4.660 0.000 0.000 0.319 49 W C -1.898 174.502 176.519 -0.199 0.000 1.258 49 W CA -0.807 56.461 57.345 -0.128 0.000 1.189 49 W CB 0.894 30.371 29.460 0.028 0.000 1.412 49 W HN 0.295 nan 8.180 nan 0.000 0.567 50 T N 1.703 116.171 114.554 -0.143 0.000 3.237 50 T HA 0.404 4.754 4.350 0.000 0.000 0.319 50 T C -1.800 172.660 174.700 -0.400 0.000 1.037 50 T CA -0.131 61.860 62.100 -0.182 0.000 1.048 50 T CB 1.082 69.816 68.868 -0.224 0.000 1.081 50 T HN 0.434 nan 8.240 nan 0.000 0.455 51 W N 1.257 122.721 121.300 0.273 0.000 3.022 51 W HA 0.688 5.348 4.660 0.000 0.000 0.335 51 W C -0.113 176.475 176.519 0.115 0.000 1.133 51 W CA -0.657 56.780 57.345 0.154 0.000 1.219 51 W CB 2.155 31.680 29.460 0.110 0.000 1.409 51 W HN 0.509 nan 8.180 nan 0.000 0.507 52 S N 0.992 116.896 115.700 0.340 0.000 2.595 52 S HA 0.852 5.323 4.470 0.000 0.000 0.281 52 S C -0.055 174.644 174.600 0.166 0.000 1.117 52 S CA -0.104 58.217 58.200 0.202 0.000 0.873 52 S CB 1.680 64.956 63.200 0.127 0.000 1.108 52 S HN 1.137 nan 8.310 nan 0.000 0.477 53 G N 0.386 109.255 108.800 0.115 0.000 2.860 53 G HA2 0.310 4.270 3.960 0.000 0.000 0.553 53 G HA3 0.310 4.270 3.960 0.000 0.000 0.553 53 G C 0.702 175.640 174.900 0.063 0.000 1.439 53 G CA -0.012 45.136 45.100 0.080 0.000 0.879 53 G HN 2.144 nan 8.290 nan 0.000 0.545 54 G N -0.611 108.211 108.800 0.035 0.000 2.356 54 G HA2 -0.029 3.931 3.960 0.000 0.000 0.296 54 G HA3 -0.029 3.931 3.960 0.000 0.000 0.296 54 G C 0.470 175.384 174.900 0.023 0.000 1.022 54 G CA 1.506 46.612 45.100 0.010 0.000 0.961 54 G HN 1.335 nan 8.290 nan 0.000 0.510 55 E N -0.190 120.037 120.200 0.046 0.000 2.436 55 E HA 0.358 4.708 4.350 0.000 0.000 0.262 55 E C 1.609 178.241 176.600 0.054 0.000 1.063 55 E CA 1.289 57.727 56.400 0.063 0.000 0.944 55 E CB 0.281 30.006 29.700 0.043 0.000 0.950 55 E HN 1.458 nan 8.360 nan 0.000 0.444 56 G N 2.502 111.343 108.800 0.069 0.000 2.205 56 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 56 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 56 G C 0.324 175.342 174.900 0.197 0.000 0.980 56 G CA 0.850 45.980 45.100 0.050 0.000 0.632 56 G HN 0.864 nan 8.290 nan 0.000 0.533 57 T N -1.989 112.688 114.554 0.204 0.000 2.812 57 T HA 0.645 4.995 4.350 0.000 0.000 0.282 57 T C 0.093 174.625 174.700 -0.279 0.000 0.990 57 T CA 0.002 62.102 62.100 -0.000 0.000 0.960 57 T CB 2.194 70.983 68.868 -0.133 0.000 0.948 57 T HN 1.501 nan 8.240 nan 0.000 0.438 58 V N 4.827 124.324 119.914 -0.696 0.000 2.529 58 V HA 0.272 4.392 4.120 0.000 0.000 0.292 58 V C 0.770 176.144 176.094 -1.200 0.000 1.028 58 V CA 0.052 61.568 62.300 -1.307 0.000 1.074 58 V CB 0.281 31.401 31.823 -1.172 0.000 0.958 58 V HN 0.921 nan 8.190 nan 0.000 0.481 59 K N 4.308 123.988 120.400 -1.200 0.000 2.284 59 K HA 0.199 4.519 4.320 0.000 0.000 0.198 59 K C 0.575 176.426 176.600 -1.248 0.000 1.048 59 K CA 1.029 56.520 56.287 -1.327 0.000 0.987 59 K CB 0.161 31.551 32.500 -1.850 0.000 0.800 59 K HN 0.927 nan 8.250 nan 0.000 0.486 60 S N -1.066 114.021 115.700 -1.020 0.000 2.587 60 S HA 0.436 4.906 4.470 0.000 0.000 0.269 60 S C -1.733 172.688 174.600 -0.298 0.000 1.154 60 S CA -0.948 56.897 58.200 -0.592 0.000 0.824 60 S CB 1.300 64.233 63.200 -0.444 0.000 1.118 60 S HN 0.113 nan 8.310 nan 0.000 0.462 61 Y N 1.360 121.546 120.300 -0.189 0.000 2.563 61 Y HA 0.565 5.115 4.550 0.000 0.000 0.351 61 Y C -0.752 175.057 175.900 -0.152 0.000 1.087 61 Y CA -0.693 57.308 58.100 -0.164 0.000 1.272 61 Y CB 0.934 39.396 38.460 0.003 0.000 1.095 61 Y HN 0.826 nan 8.280 nan 0.000 0.620 62 S N 4.419 119.891 115.700 -0.380 0.000 2.549 62 S HA 0.469 4.939 4.470 0.000 0.000 0.279 62 S C -0.365 173.841 174.600 -0.656 0.000 1.321 62 S CA -0.069 57.892 58.200 -0.397 0.000 1.054 62 S CB 0.333 63.481 63.200 -0.087 0.000 0.899 62 S HN 0.837 nan 8.310 nan 0.000 0.497 63 N N -0.329 117.854 118.700 -0.862 0.000 3.046 63 N HA 0.479 5.219 4.740 0.000 0.000 0.243 63 N C -1.723 173.263 175.510 -0.874 0.000 1.452 63 N CA -0.965 51.591 53.050 -0.823 0.000 0.882 63 N CB 0.894 38.835 38.487 -0.910 0.000 1.425 63 N HN 0.439 nan 8.380 nan 0.000 0.517 64 S N -1.232 114.108 115.700 -0.601 0.000 2.503 64 S HA 0.921 5.391 4.470 0.000 0.000 0.301 64 S C -0.059 174.298 174.600 -0.405 0.000 1.087 64 S CA -0.500 57.404 58.200 -0.493 0.000 1.042 64 S CB 1.254 64.301 63.200 -0.254 0.000 1.043 64 S HN 0.968 nan 8.310 nan 0.000 0.489 65 G N -0.215 108.610 108.800 0.042 0.000 2.730 65 G HA2 0.720 4.680 3.960 0.000 0.000 0.289 65 G HA3 0.720 4.680 3.960 0.000 0.000 0.289 65 G C -1.663 173.578 174.900 0.569 0.000 1.341 65 G CA -0.982 44.306 45.100 0.313 0.000 0.932 65 G HN 1.119 nan 8.290 nan 0.000 0.481 66 V N -0.283 119.931 119.914 0.501 0.000 2.623 66 V HA 0.695 4.815 4.120 0.000 0.000 0.304 66 V C -0.043 176.215 176.094 0.273 0.000 1.054 66 V CA -0.449 61.991 62.300 0.233 0.000 0.882 66 V CB 1.808 33.648 31.823 0.029 0.000 1.002 66 V HN 0.984 nan 8.190 nan 0.000 0.424 67 T N 6.967 121.583 114.554 0.104 0.000 2.897 67 T HA 0.734 5.084 4.350 0.000 0.000 0.294 67 T C -0.690 174.080 174.700 0.116 0.000 1.004 67 T CA 0.106 62.214 62.100 0.014 0.000 1.106 67 T CB 0.253 69.101 68.868 -0.033 0.000 0.949 67 T HN 0.967 nan 8.240 nan 0.000 0.520 68 F N 1.404 121.365 119.950 0.018 0.000 2.817 68 F HA 0.536 5.063 4.527 0.000 0.000 0.317 68 F C -0.958 174.861 175.800 0.032 0.000 1.168 68 F CA -1.539 56.472 58.000 0.018 0.000 0.911 68 F CB 0.759 39.776 39.000 0.028 0.000 1.337 68 F HN 0.295 nan 8.300 nan 0.000 0.464 69 N N 1.580 120.435 118.700 0.258 0.000 2.422 69 N HA 0.202 4.942 4.740 0.000 0.000 0.264 69 N C -0.957 174.710 175.510 0.261 0.000 1.063 69 N CA -0.545 52.593 53.050 0.146 0.000 0.959 69 N CB 1.424 39.983 38.487 0.122 0.000 1.087 69 N HN 0.430 nan 8.380 nan 0.000 0.483 70 K N 2.102 122.576 120.400 0.124 0.000 2.504 70 K HA -0.106 4.214 4.320 0.000 0.000 0.278 70 K C 0.296 177.084 176.600 0.312 0.000 1.025 70 K CA 0.733 57.151 56.287 0.219 0.000 1.093 70 K CB 0.075 32.612 32.500 0.062 0.000 0.873 70 K HN 0.564 nan 8.250 nan 0.000 0.483 71 K N 1.480 122.120 120.400 0.399 0.000 2.542 71 K HA 0.320 4.640 4.320 0.000 0.000 0.259 71 K C -1.202 175.486 176.600 0.147 0.000 0.932 71 K CA -1.147 55.329 56.287 0.316 0.000 0.820 71 K CB 0.920 33.526 32.500 0.177 0.000 1.345 71 K HN 0.065 nan 8.250 nan 0.000 0.432 72 L N 2.996 124.158 121.223 -0.101 0.000 2.578 72 L HA -0.070 4.270 4.340 0.000 0.000 0.279 72 L C 1.505 178.249 176.870 -0.209 0.000 1.227 72 L CA 0.518 55.132 54.840 -0.377 0.000 0.900 72 L CB 0.835 42.661 42.059 -0.388 0.000 1.144 72 L HN 0.743 nan 8.230 nan 0.000 0.496 73 V N 2.623 122.391 119.914 -0.243 0.000 2.380 73 V HA -0.308 3.812 4.120 0.000 0.000 0.251 73 V C 2.118 178.091 176.094 -0.201 0.000 1.063 73 V CA 2.085 64.204 62.300 -0.302 0.000 1.055 73 V CB -0.682 30.908 31.823 -0.388 0.000 0.657 73 V HN 1.074 nan 8.190 nan 0.000 0.455 74 S N -0.572 115.040 115.700 -0.147 0.000 2.474 74 S HA -0.161 4.309 4.470 0.000 0.000 0.235 74 S C 1.323 175.876 174.600 -0.078 0.000 0.997 74 S CA 1.284 59.427 58.200 -0.094 0.000 0.949 74 S CB -0.314 62.836 63.200 -0.084 0.000 0.766 74 S HN 0.597 nan 8.310 nan 0.000 0.517 75 D N 1.057 121.404 120.400 -0.087 0.000 2.339 75 D HA 0.221 4.862 4.640 0.000 0.000 0.217 75 D C -0.166 176.108 176.300 -0.044 0.000 1.050 75 D CA 0.046 54.014 54.000 -0.053 0.000 0.856 75 D CB 0.317 41.094 40.800 -0.038 0.000 0.922 75 D HN 0.241 nan 8.370 nan 0.000 0.518 76 V N 1.904 121.778 119.914 -0.066 0.000 2.455 76 V HA 0.031 4.151 4.120 0.000 0.000 0.273 76 V C 1.642 177.714 176.094 -0.036 0.000 1.045 76 V CA 0.127 62.394 62.300 -0.057 0.000 0.976 76 V CB 1.469 33.240 31.823 -0.087 0.000 0.993 76 V HN 0.139 nan 8.190 nan 0.000 0.475 77 S N 3.049 118.732 115.700 -0.027 0.000 2.439 77 S HA 0.112 4.582 4.470 0.000 0.000 0.224 77 S C 0.652 175.242 174.600 -0.018 0.000 1.029 77 S CA 0.377 58.565 58.200 -0.020 0.000 0.946 77 S CB 0.127 63.317 63.200 -0.017 0.000 0.797 77 S HN 1.131 nan 8.310 nan 0.000 0.504 78 S N 0.073 115.760 115.700 -0.022 0.000 2.586 78 S HA 0.570 5.040 4.470 0.000 0.000 0.277 78 S C -1.572 173.010 174.600 -0.030 0.000 1.131 78 S CA -1.067 57.121 58.200 -0.019 0.000 0.848 78 S CB 0.764 63.950 63.200 -0.023 0.000 1.091 78 S HN 0.159 nan 8.310 nan 0.000 0.453 79 I N 2.238 122.795 120.570 -0.021 0.000 2.750 79 I HA 0.397 4.567 4.170 0.000 0.000 0.279 79 I C -2.595 173.500 176.117 -0.037 0.000 1.206 79 I CA -2.077 59.201 61.300 -0.037 0.000 1.101 79 I CB 0.564 38.559 38.000 -0.008 0.000 1.431 79 I HN 0.473 nan 8.210 nan 0.000 0.551 80 P HA 0.262 nan 4.420 nan 0.000 0.275 80 P C -0.101 177.166 177.300 -0.054 0.000 1.227 80 P CA 0.176 63.247 63.100 -0.048 0.000 0.781 80 P CB 2.187 33.859 31.700 -0.046 0.000 0.906 81 T N 0.584 115.112 114.554 -0.045 0.000 2.942 81 T HA 0.535 4.885 4.350 0.000 0.000 0.327 81 T C -1.442 173.266 174.700 0.014 0.000 1.360 81 T CA -0.380 61.703 62.100 -0.027 0.000 1.055 81 T CB 0.774 69.688 68.868 0.076 0.000 1.261 81 T HN 0.514 nan 8.240 nan 0.000 0.485 82 S N 1.874 117.578 115.700 0.007 0.000 2.564 82 S HA 0.905 5.375 4.470 0.000 0.000 0.274 82 S C -1.284 173.398 174.600 0.138 0.000 1.124 82 S CA -0.770 57.469 58.200 0.065 0.000 0.869 82 S CB 1.721 64.916 63.200 -0.007 0.000 1.105 82 S HN 1.160 nan 8.310 nan 0.000 0.472 83 V N 0.577 120.628 119.914 0.228 0.000 3.077 83 V HA 0.742 4.862 4.120 0.000 0.000 0.299 83 V C -1.980 174.254 176.094 0.234 0.000 1.276 83 V CA -0.373 62.071 62.300 0.239 0.000 0.993 83 V CB 2.066 33.954 31.823 0.109 0.000 1.076 83 V HN 1.154 nan 8.190 nan 0.000 0.434 84 E N 6.424 126.738 120.200 0.190 0.000 2.281 84 E HA 0.501 4.851 4.350 0.000 0.000 0.266 84 E C -1.596 175.068 176.600 0.106 0.000 0.893 84 E CA -0.644 55.813 56.400 0.094 0.000 0.798 84 E CB 1.227 30.942 29.700 0.025 0.000 1.245 84 E HN 0.743 nan 8.360 nan 0.000 0.410 85 W N 3.212 124.526 121.300 0.023 0.000 3.040 85 W HA 0.678 5.338 4.660 0.000 0.000 0.344 85 W C -1.599 174.908 176.519 -0.021 0.000 1.201 85 W CA -1.068 56.228 57.345 -0.081 0.000 1.119 85 W CB 0.634 30.072 29.460 -0.037 0.000 1.478 85 W HN 0.413 nan 8.180 nan 0.000 0.586 86 K N 0.893 121.382 120.400 0.149 0.000 2.557 86 K HA 0.446 4.766 4.320 0.000 0.000 0.261 86 K C -1.534 175.313 176.600 0.412 0.000 0.932 86 K CA -0.921 55.412 56.287 0.077 0.000 0.829 86 K CB 2.461 34.916 32.500 -0.076 0.000 1.358 86 K HN 0.271 nan 8.250 nan 0.000 0.430 87 Q N 1.808 121.902 119.800 0.491 0.000 2.325 87 Q HA 0.244 4.584 4.340 0.000 0.000 0.262 87 Q C -1.566 174.516 176.000 0.137 0.000 0.968 87 Q CA -0.227 55.836 55.803 0.432 0.000 0.877 87 Q CB 1.604 30.621 28.738 0.466 0.000 1.253 87 Q HN 0.602 nan 8.270 nan 0.000 0.448 88 D N 4.257 124.699 120.400 0.070 0.000 2.412 88 D HA 0.319 4.959 4.640 0.000 0.000 0.224 88 D C -1.164 175.084 176.300 -0.086 0.000 1.093 88 D CA 0.269 54.261 54.000 -0.013 0.000 0.850 88 D CB 0.165 40.956 40.800 -0.014 0.000 1.046 88 D HN 0.665 nan 8.370 nan 0.000 0.507 89 N N 2.798 121.435 118.700 -0.104 0.000 3.048 89 N HA -0.168 4.572 4.740 0.000 0.000 0.262 89 N C 0.062 175.446 175.510 -0.210 0.000 1.340 89 N CA 0.885 53.847 53.050 -0.146 0.000 1.148 89 N CB -1.171 37.203 38.487 -0.188 0.000 0.994 89 N HN 0.342 nan 8.380 nan 0.000 0.507 90 T N -0.516 113.928 114.554 -0.183 0.000 3.129 90 T HA 0.088 4.438 4.350 0.000 0.000 0.251 90 T C 0.870 175.514 174.700 -0.092 0.000 1.117 90 T CA 0.604 62.539 62.100 -0.274 0.000 1.034 90 T CB -0.356 68.445 68.868 -0.110 0.000 0.968 90 T HN 0.556 nan 8.240 nan 0.000 0.526 91 N N 1.588 120.250 118.700 -0.064 0.000 3.111 91 N HA 0.271 5.011 4.740 0.000 0.000 0.302 91 N C -0.087 175.429 175.510 0.011 0.000 1.317 91 N CA -0.392 52.656 53.050 -0.004 0.000 1.151 91 N CB 0.027 38.505 38.487 -0.016 0.000 1.456 91 N HN 0.470 nan 8.380 nan 0.000 0.547 92 V N -1.682 118.267 119.914 0.060 0.000 3.182 92 V HA 0.538 4.658 4.120 0.000 0.000 0.308 92 V C -0.910 175.343 176.094 0.265 0.000 1.240 92 V CA -1.229 61.171 62.300 0.165 0.000 1.063 92 V CB 1.871 33.806 31.823 0.187 0.000 1.076 92 V HN 0.140 nan 8.190 nan 0.000 0.446 93 N N 1.029 119.933 118.700 0.340 0.000 2.558 93 N HA 0.815 5.555 4.740 0.000 0.000 0.242 93 N C -0.547 175.216 175.510 0.422 0.000 0.979 93 N CA 0.158 53.365 53.050 0.262 0.000 0.931 93 N CB 1.544 40.113 38.487 0.137 0.000 1.122 93 N HN 1.240 nan 8.380 nan 0.000 0.508 94 A N 1.884 124.946 122.820 0.403 0.000 2.566 94 A HA 0.554 4.874 4.320 0.000 0.000 0.290 94 A C -1.956 175.762 177.584 0.224 0.000 1.071 94 A CA -0.902 51.357 52.037 0.370 0.000 0.658 94 A CB 1.272 20.463 19.000 0.319 0.000 1.285 94 A HN 0.624 nan 8.150 nan 0.000 0.427 95 D N -1.025 119.348 120.400 -0.045 0.000 2.523 95 D HA 0.609 5.249 4.640 0.000 0.000 0.236 95 D C -1.203 174.803 176.300 -0.490 0.000 1.094 95 D CA -0.648 53.170 54.000 -0.304 0.000 0.942 95 D CB 1.775 42.100 40.800 -0.791 0.000 1.447 95 D HN 0.462 nan 8.370 nan 0.000 0.479 96 V N 0.122 119.705 119.914 -0.552 0.000 2.378 96 V HA 0.855 4.975 4.120 0.000 0.000 0.288 96 V C -0.309 175.428 176.094 -0.596 0.000 1.016 96 V CA -0.289 61.552 62.300 -0.766 0.000 0.840 96 V CB 0.373 31.607 31.823 -0.983 0.000 0.994 96 V HN 1.008 nan 8.190 nan 0.000 0.431 97 A N 4.098 126.513 122.820 -0.675 0.000 2.609 97 A HA 0.830 5.151 4.320 0.000 0.000 0.291 97 A C -1.866 175.562 177.584 -0.260 0.000 1.096 97 A CA -0.573 51.225 52.037 -0.398 0.000 0.684 97 A CB 1.249 19.886 19.000 -0.605 0.000 1.282 97 A HN 0.587 nan 8.150 nan 0.000 0.412 98 Y N 0.742 121.052 120.300 0.016 0.000 2.308 98 Y HA 0.465 5.015 4.550 0.000 0.000 0.329 98 Y C 0.010 175.891 175.900 -0.033 0.000 1.111 98 Y CA 0.562 58.751 58.100 0.149 0.000 1.179 98 Y CB 1.389 39.927 38.460 0.131 0.000 1.201 98 Y HN 0.587 nan 8.280 nan 0.000 0.483 99 D N 3.524 124.017 120.400 0.155 0.000 2.549 99 D HA 0.400 5.041 4.640 0.000 0.000 0.251 99 D C -1.626 174.614 176.300 -0.100 0.000 1.153 99 D CA -0.352 53.592 54.000 -0.094 0.000 0.861 99 D CB 1.395 42.124 40.800 -0.119 0.000 1.207 99 D HN 0.351 nan 8.370 nan 0.000 0.543 100 L N 3.460 124.537 121.223 -0.243 0.000 2.365 100 L HA 0.552 4.892 4.340 0.000 0.000 0.273 100 L C -0.716 176.015 176.870 -0.231 0.000 1.000 100 L CA -0.542 54.259 54.840 -0.065 0.000 0.819 100 L CB 1.612 43.738 42.059 0.111 0.000 1.284 100 L HN 0.238 nan 8.230 nan 0.000 0.418 101 F N 0.364 120.503 119.950 0.315 0.000 2.508 101 F HA 0.769 5.296 4.527 0.000 0.000 0.325 101 F C 0.318 176.333 175.800 0.357 0.000 1.090 101 F CA -0.594 57.589 58.000 0.305 0.000 0.945 101 F CB 2.489 41.615 39.000 0.210 0.000 1.156 101 F HN 0.443 nan 8.300 nan 0.000 0.463 102 T N 0.046 114.962 114.554 0.602 0.000 2.903 102 T HA 0.921 5.271 4.350 0.000 0.000 0.299 102 T C -1.064 173.912 174.700 0.459 0.000 1.093 102 T CA -0.857 61.545 62.100 0.503 0.000 1.002 102 T CB 1.903 71.087 68.868 0.526 0.000 1.127 102 T HN 0.917 nan 8.240 nan 0.000 0.488 103 A N 0.744 123.788 122.820 0.374 0.000 2.539 103 A HA 0.885 5.205 4.320 0.000 0.000 0.296 103 A C 0.820 178.566 177.584 0.270 0.000 1.073 103 A CA -0.561 51.646 52.037 0.283 0.000 0.700 103 A CB 1.134 20.289 19.000 0.259 0.000 1.296 103 A HN 1.588 nan 8.150 nan 0.000 0.405 104 A N 0.957 123.885 122.820 0.180 0.000 2.235 104 A HA 0.253 4.573 4.320 0.000 0.000 0.208 104 A C 0.559 178.260 177.584 0.196 0.000 1.172 104 A CA 0.690 52.828 52.037 0.169 0.000 0.786 104 A CB -0.397 18.658 19.000 0.092 0.000 0.804 104 A HN 0.633 nan 8.150 nan 0.000 0.479 105 N N -0.639 118.167 118.700 0.176 0.000 2.572 105 N HA 0.064 4.804 4.740 0.000 0.000 0.287 105 N C 0.254 175.784 175.510 0.033 0.000 1.136 105 N CA -0.150 52.955 53.050 0.091 0.000 0.900 105 N CB 1.923 40.440 38.487 0.051 0.000 1.484 105 N HN -0.089 nan 8.380 nan 0.000 0.526 106 V N 2.161 121.961 119.914 -0.191 0.000 2.660 106 V HA -0.144 3.976 4.120 0.000 0.000 0.257 106 V C 0.741 176.773 176.094 -0.104 0.000 1.088 106 V CA 1.758 63.916 62.300 -0.237 0.000 1.106 106 V CB -0.095 31.400 31.823 -0.546 0.000 0.686 106 V HN 0.547 nan 8.190 nan 0.000 0.481 107 D N -0.622 119.737 120.400 -0.068 0.000 2.395 107 D HA 0.056 4.696 4.640 0.000 0.000 0.250 107 D C 0.179 176.498 176.300 0.031 0.000 1.203 107 D CA 0.276 54.256 54.000 -0.033 0.000 0.872 107 D CB -0.177 40.605 40.800 -0.031 0.000 0.941 107 D HN 0.681 nan 8.370 nan 0.000 0.504 108 H N 0.097 119.132 119.070 -0.058 0.000 2.569 108 H HA 0.528 5.085 4.556 0.000 0.000 0.357 108 H C -0.428 174.861 175.328 -0.064 0.000 1.153 108 H CA -0.738 55.281 56.048 -0.049 0.000 1.193 108 H CB 1.273 31.022 29.762 -0.021 0.000 1.602 108 H HN -0.040 nan 8.280 nan 0.000 0.523 109 A N 1.788 124.103 122.820 -0.842 0.000 2.536 109 A HA 0.096 4.416 4.320 0.000 0.000 0.234 109 A C 1.268 178.568 177.584 -0.473 0.000 1.076 109 A CA 0.533 52.210 52.037 -0.599 0.000 0.769 109 A CB -0.352 18.296 19.000 -0.586 0.000 1.020 109 A HN 0.966 nan 8.150 nan 0.000 0.508 110 T N -1.478 112.898 114.554 -0.296 0.000 3.169 110 T HA 0.036 4.386 4.350 0.000 0.000 0.250 110 T C 1.343 175.844 174.700 -0.332 0.000 1.111 110 T CA 0.763 62.741 62.100 -0.204 0.000 1.010 110 T CB -0.512 68.278 68.868 -0.130 0.000 0.984 110 T HN 1.015 nan 8.240 nan 0.000 0.537 111 S N 1.017 116.463 115.700 -0.422 0.000 2.461 111 S HA 0.111 4.581 4.470 0.000 0.000 0.228 111 S C 1.407 175.529 174.600 -0.797 0.000 1.005 111 S CA 0.489 58.358 58.200 -0.552 0.000 0.942 111 S CB -0.301 62.642 63.200 -0.427 0.000 0.776 111 S HN 0.798 nan 8.310 nan 0.000 0.514 112 S N -0.787 114.588 115.700 -0.540 0.000 4.436 112 S HA 0.756 5.226 4.470 0.000 0.000 0.207 112 S C 0.831 175.471 174.600 0.067 0.000 1.209 112 S CA 0.172 58.145 58.200 -0.377 0.000 1.086 112 S CB 0.291 63.400 63.200 -0.151 0.000 2.036 112 S HN 1.505 nan 8.310 nan 0.000 0.627 113 G N 1.313 110.221 108.800 0.180 0.000 1.742 113 G HA2 0.039 3.999 3.960 0.000 0.000 0.185 113 G HA3 0.039 3.999 3.960 0.000 0.000 0.185 113 G C -0.619 174.264 174.900 -0.027 0.000 1.174 113 G CA 0.751 45.898 45.100 0.079 0.000 1.276 113 G HN 0.618 nan 8.290 nan 0.000 0.424 114 D N -1.069 119.393 120.400 0.103 0.000 2.409 114 D HA 0.262 4.902 4.640 0.000 0.000 0.301 114 D C -0.296 175.915 176.300 -0.148 0.000 1.095 114 D CA 0.624 54.600 54.000 -0.040 0.000 0.929 114 D CB 1.165 41.994 40.800 0.049 0.000 1.623 114 D HN 0.298 nan 8.370 nan 0.000 0.506 115 Y N 1.044 121.539 120.300 0.326 0.000 2.446 115 Y HA 0.420 4.970 4.550 0.000 0.000 0.345 115 Y C -0.149 176.028 175.900 0.462 0.000 0.984 115 Y CA -0.875 57.489 58.100 0.440 0.000 1.058 115 Y CB 2.385 41.235 38.460 0.650 0.000 1.220 115 Y HN -0.292 nan 8.280 nan 0.000 0.455 116 E N 2.906 123.408 120.200 0.504 0.000 2.234 116 E HA 0.526 4.877 4.350 0.000 0.000 0.266 116 E C -2.147 174.569 176.600 0.192 0.000 0.877 116 E CA -1.027 55.507 56.400 0.223 0.000 0.758 116 E CB 1.607 31.419 29.700 0.186 0.000 1.170 116 E HN 0.551 nan 8.360 nan 0.000 0.415 117 L N 5.601 126.840 121.223 0.027 0.000 2.318 117 L HA 0.458 4.798 4.340 0.000 0.000 0.277 117 L C -1.377 175.459 176.870 -0.056 0.000 1.008 117 L CA -0.340 54.526 54.840 0.043 0.000 0.846 117 L CB 1.152 43.147 42.059 -0.106 0.000 1.220 117 L HN 0.700 nan 8.230 nan 0.000 0.423 118 M N 6.227 125.864 119.600 0.061 0.000 2.180 118 M HA 0.432 4.912 4.480 0.000 0.000 0.350 118 M C -0.870 175.537 176.300 0.180 0.000 1.125 118 M CA -0.282 55.074 55.300 0.094 0.000 1.031 118 M CB 1.655 34.408 32.600 0.254 0.000 1.623 118 M HN 0.504 nan 8.290 nan 0.000 0.451 119 I N 3.075 123.676 120.570 0.053 0.000 2.371 119 I HA 0.206 4.376 4.170 0.000 0.000 0.282 119 I C -1.198 175.046 176.117 0.211 0.000 1.031 119 I CA -0.505 60.748 61.300 -0.079 0.000 1.180 119 I CB 0.837 38.487 38.000 -0.582 0.000 1.336 119 I HN 0.595 nan 8.210 nan 0.000 0.467 120 W N 7.039 128.355 121.300 0.026 0.000 2.437 120 W HA 0.275 4.935 4.660 0.000 0.000 0.312 120 W C 0.822 177.482 176.519 0.236 0.000 1.242 120 W CA -0.499 56.893 57.345 0.078 0.000 1.340 120 W CB 0.282 29.757 29.460 0.025 0.000 1.327 120 W HN 0.459 nan 8.180 nan 0.000 0.476 121 L N 2.981 124.421 121.223 0.360 0.000 2.529 121 L HA 0.373 4.713 4.340 0.000 0.000 0.223 121 L C 0.952 178.060 176.870 0.397 0.000 1.113 121 L CA 0.254 55.363 54.840 0.448 0.000 0.861 121 L CB -0.380 42.007 42.059 0.546 0.000 1.012 121 L HN 0.449 nan 8.230 nan 0.000 0.461 122 A N 0.424 123.362 122.820 0.197 0.000 2.594 122 A HA 0.658 4.978 4.320 0.000 0.000 0.296 122 A C -1.128 176.388 177.584 -0.114 0.000 1.061 122 A CA -0.583 51.470 52.037 0.026 0.000 0.689 122 A CB 1.527 20.555 19.000 0.047 0.000 1.280 122 A HN 0.099 nan 8.150 nan 0.000 0.406 123 R N 1.497 121.848 120.500 -0.249 0.000 2.514 123 R HA 0.655 4.995 4.340 0.000 0.000 0.296 123 R C -2.115 173.998 176.300 -0.312 0.000 1.012 123 R CA -0.345 55.699 56.100 -0.093 0.000 0.897 123 R CB 1.027 31.406 30.300 0.131 0.000 1.184 123 R HN 0.693 nan 8.270 nan 0.000 0.440 124 Y N 2.650 123.034 120.300 0.141 0.000 2.468 124 Y HA 0.619 5.169 4.550 0.000 0.000 0.342 124 Y C 1.123 177.074 175.900 0.085 0.000 1.021 124 Y CA 0.469 58.645 58.100 0.127 0.000 1.079 124 Y CB 2.212 40.766 38.460 0.157 0.000 1.226 124 Y HN 0.987 nan 8.280 nan 0.000 0.460 125 G N 2.310 111.256 108.800 0.244 0.000 2.528 125 G HA2 -0.379 3.581 3.960 0.000 0.000 0.262 125 G HA3 -0.379 3.581 3.960 0.000 0.000 0.262 125 G C 0.255 175.187 174.900 0.053 0.000 1.200 125 G CA 0.432 45.609 45.100 0.129 0.000 0.951 125 G HN 1.035 nan 8.290 nan 0.000 0.566 126 N N 0.382 119.080 118.700 -0.004 0.000 2.230 126 N HA 0.301 5.041 4.740 0.000 0.000 0.202 126 N C 1.237 176.680 175.510 -0.112 0.000 1.119 126 N CA 0.606 53.632 53.050 -0.041 0.000 0.851 126 N CB -0.097 38.370 38.487 -0.034 0.000 0.990 126 N HN 1.224 nan 8.380 nan 0.000 0.497 127 I N -0.989 119.476 120.570 -0.175 0.000 2.938 127 I HA 0.189 4.359 4.170 0.000 0.000 0.285 127 I C -0.213 175.811 176.117 -0.156 0.000 1.182 127 I CA -0.627 60.501 61.300 -0.286 0.000 1.388 127 I CB 0.788 38.471 38.000 -0.527 0.000 1.390 127 I HN 0.269 nan 8.210 nan 0.000 0.600 128 Q N 3.263 122.944 119.800 -0.199 0.000 2.534 128 Q HA 0.681 5.021 4.340 0.000 0.000 0.290 128 Q C -2.975 172.714 176.000 -0.520 0.000 0.991 128 Q CA -1.937 53.605 55.803 -0.435 0.000 0.783 128 Q CB 1.126 29.612 28.738 -0.419 0.000 1.470 128 Q HN 0.432 nan 8.270 nan 0.000 0.406 129 P HA 0.108 nan 4.420 nan 0.000 0.271 129 P C -0.479 176.624 177.300 -0.329 0.000 1.244 129 P CA -0.423 62.174 63.100 -0.837 0.000 0.793 129 P CB 0.384 31.214 31.700 -1.451 0.000 0.984 130 I N 0.387 120.903 120.570 -0.089 0.000 2.588 130 I HA 0.261 4.431 4.170 0.000 0.000 0.283 130 I C 1.527 177.670 176.117 0.045 0.000 1.119 130 I CA 1.046 62.340 61.300 -0.010 0.000 1.419 130 I CB -0.683 37.310 38.000 -0.013 0.000 1.394 130 I HN 0.762 nan 8.210 nan 0.000 0.562 131 G N 7.063 115.895 108.800 0.054 0.000 2.498 131 G HA2 -0.217 3.743 3.960 0.000 0.000 0.245 131 G HA3 -0.217 3.743 3.960 0.000 0.000 0.245 131 G C -0.333 174.700 174.900 0.222 0.000 1.204 131 G CA 0.171 45.309 45.100 0.064 0.000 0.933 131 G HN 0.863 nan 8.290 nan 0.000 0.574 132 K N -0.425 120.038 120.400 0.105 0.000 2.443 132 K HA 0.728 5.048 4.320 0.000 0.000 0.251 132 K C -0.188 176.086 176.600 -0.543 0.000 0.972 132 K CA -0.812 55.369 56.287 -0.177 0.000 0.833 132 K CB 2.020 34.427 32.500 -0.155 0.000 1.317 132 K HN 0.776 nan 8.250 nan 0.000 0.441 133 Q N 1.945 120.963 119.800 -1.303 0.000 2.332 133 Q HA 0.144 4.484 4.340 0.000 0.000 0.263 133 Q C 0.228 175.933 176.000 -0.491 0.000 0.979 133 Q CA -0.134 54.922 55.803 -1.244 0.000 0.885 133 Q CB 0.533 28.474 28.738 -1.330 0.000 1.218 133 Q HN 0.835 nan 8.270 nan 0.000 0.405 134 I N 0.142 120.552 120.570 -0.267 0.000 4.240 134 I HA 0.671 4.841 4.170 0.000 0.000 0.331 134 I C 0.011 176.100 176.117 -0.047 0.000 1.381 134 I CA -0.263 60.979 61.300 -0.097 0.000 1.136 134 I CB 0.795 38.807 38.000 0.019 0.000 1.137 134 I HN 0.489 nan 8.210 nan 0.000 0.411 135 A N 1.119 123.899 122.820 -0.067 0.000 2.410 135 A HA 0.673 4.993 4.320 0.000 0.000 0.300 135 A C -0.761 176.827 177.584 0.007 0.000 1.077 135 A CA 0.104 52.145 52.037 0.006 0.000 0.610 135 A CB 0.495 19.559 19.000 0.107 0.000 1.371 135 A HN 0.312 nan 8.150 nan 0.000 0.510 136 T N -1.763 112.824 114.554 0.054 0.000 2.928 136 T HA 0.902 5.252 4.350 0.000 0.000 0.296 136 T C -0.512 174.245 174.700 0.095 0.000 1.000 136 T CA 0.276 62.423 62.100 0.077 0.000 0.989 136 T CB 1.195 70.096 68.868 0.055 0.000 1.005 136 T HN 2.388 nan 8.240 nan 0.000 0.442 137 A N 2.297 125.184 122.820 0.112 0.000 2.469 137 A HA 0.838 5.158 4.320 0.000 0.000 0.299 137 A C -0.137 177.519 177.584 0.119 0.000 1.098 137 A CA -0.992 51.071 52.037 0.043 0.000 0.737 137 A CB 1.714 20.518 19.000 -0.327 0.000 1.312 137 A HN 0.827 nan 8.150 nan 0.000 0.414 138 T N 1.537 116.133 114.554 0.069 0.000 2.753 138 T HA 0.540 4.890 4.350 0.000 0.000 0.297 138 T C -0.683 174.038 174.700 0.036 0.000 0.981 138 T CA -0.103 62.049 62.100 0.087 0.000 0.956 138 T CB 0.311 69.208 68.868 0.049 0.000 0.936 138 T HN 0.543 nan 8.240 nan 0.000 0.463 139 V N 2.156 122.135 119.914 0.108 0.000 2.588 139 V HA 0.695 4.815 4.120 0.000 0.000 0.304 139 V C 1.004 177.082 176.094 -0.027 0.000 1.042 139 V CA -0.695 61.484 62.300 -0.202 0.000 0.877 139 V CB 1.467 32.729 31.823 -0.936 0.000 0.996 139 V HN 1.057 nan 8.190 nan 0.000 0.425 140 G N 3.011 111.747 108.800 -0.107 0.000 2.249 140 G HA2 0.064 4.024 3.960 0.000 0.000 0.273 140 G HA3 0.064 4.024 3.960 0.000 0.000 0.273 140 G C 1.208 176.154 174.900 0.076 0.000 1.036 140 G CA 0.904 46.004 45.100 -0.001 0.000 0.824 140 G HN 2.431 nan 8.290 nan 0.000 0.504 141 G N -1.776 107.054 108.800 0.050 0.000 2.179 141 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 141 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 141 G C 0.350 175.277 174.900 0.045 0.000 0.977 141 G CA 1.266 46.391 45.100 0.042 0.000 0.641 141 G HN 1.080 nan 8.290 nan 0.000 0.533 142 K N 0.047 120.500 120.400 0.088 0.000 2.281 142 K HA 0.652 4.972 4.320 0.000 0.000 0.242 142 K C -0.467 176.032 176.600 -0.169 0.000 0.971 142 K CA -0.398 55.849 56.287 -0.067 0.000 0.834 142 K CB 2.006 34.416 32.500 -0.149 0.000 1.181 142 K HN 0.125 nan 8.250 nan 0.000 0.435 143 S N 1.077 116.596 115.700 -0.302 0.000 2.499 143 S HA 0.462 4.932 4.470 0.000 0.000 0.279 143 S C -1.480 172.900 174.600 -0.367 0.000 1.219 143 S CA -0.638 57.447 58.200 -0.192 0.000 1.062 143 S CB 0.159 63.299 63.200 -0.100 0.000 0.978 143 S HN 0.426 nan 8.310 nan 0.000 0.489 144 W N 1.972 123.351 121.300 0.132 0.000 2.950 144 W HA 0.469 5.129 4.660 0.000 0.000 0.340 144 W C -0.333 176.278 176.519 0.153 0.000 1.139 144 W CA -0.880 56.590 57.345 0.208 0.000 1.188 144 W CB 1.016 30.726 29.460 0.417 0.000 1.426 144 W HN 0.507 nan 8.180 nan 0.000 0.531 145 E N 1.151 121.594 120.200 0.406 0.000 2.227 145 E HA 0.398 4.748 4.350 0.000 0.000 0.282 145 E C -0.915 175.831 176.600 0.243 0.000 1.015 145 E CA -0.691 55.871 56.400 0.269 0.000 0.823 145 E CB 1.605 31.514 29.700 0.348 0.000 1.081 145 E HN 0.108 nan 8.360 nan 0.000 0.396 146 V N 3.868 123.806 119.914 0.040 0.000 2.383 146 V HA 0.247 4.367 4.120 0.000 0.000 0.275 146 V C -0.747 175.337 176.094 -0.016 0.000 1.036 146 V CA -0.689 61.523 62.300 -0.147 0.000 0.889 146 V CB 0.053 31.773 31.823 -0.173 0.000 0.985 146 V HN 0.601 nan 8.190 nan 0.000 0.459 147 W N 4.068 125.261 121.300 -0.177 0.000 2.627 147 W HA 0.666 5.326 4.660 0.000 0.000 0.339 147 W C -0.641 175.878 176.519 -0.000 0.000 1.058 147 W CA -0.781 56.506 57.345 -0.096 0.000 1.223 147 W CB 1.426 30.768 29.460 -0.197 0.000 1.389 147 W HN 0.568 nan 8.180 nan 0.000 0.541 148 Y N 1.372 121.714 120.300 0.071 0.000 2.477 148 Y HA 0.803 5.354 4.550 0.000 0.000 0.347 148 Y C -0.084 175.782 175.900 -0.055 0.000 0.981 148 Y CA -0.732 57.303 58.100 -0.108 0.000 1.033 148 Y CB 1.950 40.309 38.460 -0.170 0.000 1.245 148 Y HN 0.556 nan 8.280 nan 0.000 0.455 149 G N 1.602 109.709 108.800 -1.155 0.000 2.576 149 G HA2 0.508 4.468 3.960 0.000 0.000 0.290 149 G HA3 0.508 4.468 3.960 0.000 0.000 0.290 149 G C -1.958 172.446 174.900 -0.827 0.000 1.442 149 G CA -0.719 43.901 45.100 -0.799 0.000 0.792 149 G HN 1.034 nan 8.290 nan 0.000 0.491 150 S N -0.849 114.580 115.700 -0.453 0.000 2.668 150 S HA 0.728 5.198 4.470 0.000 0.000 0.277 150 S C -0.386 174.132 174.600 -0.136 0.000 1.170 150 S CA -0.190 57.847 58.200 -0.273 0.000 0.994 150 S CB 1.350 64.429 63.200 -0.202 0.000 1.051 150 S HN 1.580 nan 8.310 nan 0.000 0.484 151 T N -0.526 113.974 114.554 -0.090 0.000 2.895 151 T HA 0.731 5.081 4.350 0.000 0.000 0.283 151 T C -0.326 174.353 174.700 -0.036 0.000 1.014 151 T CA -0.614 61.459 62.100 -0.044 0.000 1.037 151 T CB 1.699 70.558 68.868 -0.014 0.000 1.006 151 T HN 0.706 nan 8.240 nan 0.000 0.468 152 T N 2.422 116.962 114.554 -0.024 0.000 2.840 152 T HA 0.503 4.854 4.350 0.000 0.000 0.287 152 T C -1.331 173.363 174.700 -0.010 0.000 0.991 152 T CA -0.557 61.530 62.100 -0.022 0.000 0.964 152 T CB 0.778 69.633 68.868 -0.022 0.000 0.954 152 T HN 0.770 nan 8.240 nan 0.000 0.438 153 Q N 3.061 122.855 119.800 -0.010 0.000 2.285 153 Q HA 0.621 4.961 4.340 0.000 0.000 0.269 153 Q C 0.324 176.319 176.000 -0.007 0.000 1.030 153 Q CA -0.635 55.167 55.803 -0.002 0.000 0.788 153 Q CB 1.950 30.692 28.738 0.007 0.000 1.266 153 Q HN 0.987 nan 8.270 nan 0.000 0.438 154 A N 1.888 124.706 122.820 -0.003 0.000 2.847 154 A HA -0.174 4.146 4.320 0.000 0.000 0.263 154 A C 1.164 178.743 177.584 -0.009 0.000 1.391 154 A CA 1.514 53.547 52.037 -0.005 0.000 0.866 154 A CB -2.181 16.815 19.000 -0.007 0.000 1.057 154 A HN 1.830 nan 8.150 nan 0.000 0.673 155 G N -3.009 105.785 108.800 -0.011 0.000 2.176 155 G HA2 0.232 4.192 3.960 0.000 0.000 0.232 155 G HA3 0.232 4.192 3.960 0.000 0.000 0.232 155 G C 0.711 175.598 174.900 -0.023 0.000 0.986 155 G CA 1.049 46.140 45.100 -0.015 0.000 0.643 155 G HN 2.453 nan 8.290 nan 0.000 0.522 156 A N 0.865 123.671 122.820 -0.023 0.000 2.798 156 A HA 0.585 4.905 4.320 0.000 0.000 0.316 156 A C 0.534 178.094 177.584 -0.040 0.000 1.506 156 A CA 0.014 52.031 52.037 -0.033 0.000 1.162 156 A CB 0.245 19.231 19.000 -0.023 0.000 1.138 156 A HN 0.335 nan 8.150 nan 0.000 0.532 157 E N 2.274 122.444 120.200 -0.049 0.000 2.220 157 E HA 0.053 4.403 4.350 0.000 0.000 0.272 157 E C -0.493 176.061 176.600 -0.077 0.000 1.099 157 E CA 0.178 56.545 56.400 -0.055 0.000 0.907 157 E CB 0.320 29.989 29.700 -0.051 0.000 1.022 157 E HN 0.738 nan 8.360 nan 0.000 0.428 158 Q N 5.100 124.860 119.800 -0.068 0.000 2.322 158 Q HA 0.297 4.637 4.340 0.000 0.000 0.265 158 Q C -0.795 175.147 176.000 -0.096 0.000 0.985 158 Q CA -0.763 55.000 55.803 -0.067 0.000 0.849 158 Q CB 1.109 29.849 28.738 0.002 0.000 1.274 158 Q HN 0.405 nan 8.270 nan 0.000 0.449 159 R N 2.124 122.526 120.500 -0.163 0.000 2.254 159 R HA 0.366 4.706 4.340 0.000 0.000 0.318 159 R C -0.824 175.494 176.300 0.029 0.000 1.031 159 R CA -0.127 55.892 56.100 -0.135 0.000 0.905 159 R CB 1.461 31.640 30.300 -0.201 0.000 1.050 159 R HN 0.501 nan 8.270 nan 0.000 0.456 160 T N 3.261 117.758 114.554 -0.095 0.000 2.792 160 T HA 0.327 4.677 4.350 0.000 0.000 0.280 160 T C -1.017 173.661 174.700 -0.037 0.000 0.990 160 T CA -0.491 61.623 62.100 0.022 0.000 0.960 160 T CB 0.657 69.529 68.868 0.006 0.000 0.939 160 T HN 0.334 nan 8.240 nan 0.000 0.439 161 Y N 1.331 121.791 120.300 0.267 0.000 2.335 161 Y HA 0.497 5.047 4.550 0.000 0.000 0.338 161 Y C 0.548 176.508 175.900 0.099 0.000 0.977 161 Y CA -0.630 57.605 58.100 0.224 0.000 1.114 161 Y CB 1.683 40.308 38.460 0.275 0.000 1.182 161 Y HN 0.523 nan 8.280 nan 0.000 0.463 162 S N 4.293 120.071 115.700 0.130 0.000 2.519 162 S HA 0.508 4.978 4.470 0.000 0.000 0.309 162 S C -1.214 173.308 174.600 -0.131 0.000 1.100 162 S CA -0.683 57.535 58.200 0.029 0.000 1.059 162 S CB 0.388 63.484 63.200 -0.173 0.000 1.008 162 S HN 0.386 nan 8.310 nan 0.000 0.478 163 F N 2.325 122.271 119.950 -0.006 0.000 2.385 163 F HA 0.490 5.017 4.527 0.000 0.000 0.360 163 F C -0.000 175.914 175.800 0.190 0.000 1.122 163 F CA -0.676 57.347 58.000 0.039 0.000 1.090 163 F CB 1.177 39.980 39.000 -0.329 0.000 1.150 163 F HN 0.186 nan 8.300 nan 0.000 0.472 164 V N 2.891 123.062 119.914 0.428 0.000 2.448 164 V HA 0.432 4.552 4.120 0.000 0.000 0.295 164 V C -0.195 176.173 176.094 0.457 0.000 1.025 164 V CA -1.025 61.480 62.300 0.342 0.000 0.859 164 V CB 1.643 33.383 31.823 -0.140 0.000 0.988 164 V HN 0.774 nan 8.190 nan 0.000 0.431 165 S N 2.647 118.577 115.700 0.383 0.000 2.601 165 S HA 0.274 4.745 4.470 0.000 0.000 0.271 165 S C 0.902 175.530 174.600 0.046 0.000 1.305 165 S CA -0.275 57.930 58.200 0.007 0.000 1.022 165 S CB 1.690 64.801 63.200 -0.149 0.000 0.940 165 S HN 0.814 nan 8.310 nan 0.000 0.525 166 E N 1.433 121.626 120.200 -0.012 0.000 2.106 166 E HA -0.105 4.245 4.350 0.000 0.000 0.192 166 E C 0.582 177.200 176.600 0.030 0.000 0.984 166 E CA 1.315 57.726 56.400 0.019 0.000 0.806 166 E CB -0.074 29.627 29.700 0.001 0.000 0.750 166 E HN 0.812 nan 8.360 nan 0.000 0.458 167 S N -0.183 115.532 115.700 0.025 0.000 2.634 167 S HA 0.626 5.096 4.470 0.000 0.000 0.296 167 S C -2.858 171.798 174.600 0.094 0.000 1.104 167 S CA -1.725 56.506 58.200 0.052 0.000 0.920 167 S CB 1.747 64.972 63.200 0.043 0.000 1.111 167 S HN -0.164 nan 8.310 nan 0.000 0.493 168 P HA 0.321 nan 4.420 nan 0.000 0.268 168 P C -1.040 176.396 177.300 0.227 0.000 1.204 168 P CA 0.035 63.283 63.100 0.248 0.000 0.768 168 P CB 0.128 32.000 31.700 0.286 0.000 0.842 169 I N 3.196 123.986 120.570 0.366 0.000 2.428 169 I HA 0.210 4.380 4.170 0.000 0.000 0.279 169 I C 0.738 177.042 176.117 0.312 0.000 1.040 169 I CA -0.288 61.194 61.300 0.302 0.000 1.171 169 I CB 0.993 39.214 38.000 0.370 0.000 1.312 169 I HN 0.249 nan 8.210 nan 0.000 0.470 170 N N 1.968 120.592 118.700 -0.127 0.000 2.354 170 N HA -0.065 4.675 4.740 0.000 0.000 0.179 170 N C 0.530 175.856 175.510 -0.306 0.000 1.021 170 N CA 0.594 53.214 53.050 -0.718 0.000 0.887 170 N CB 0.276 38.346 38.487 -0.695 0.000 0.974 170 N HN 0.386 nan 8.380 nan 0.000 0.437 171 S N -0.295 115.405 115.700 -0.001 0.000 2.667 171 S HA 0.324 4.794 4.470 0.000 0.000 0.304 171 S C -1.725 173.028 174.600 0.255 0.000 1.135 171 S CA -0.692 57.567 58.200 0.098 0.000 1.125 171 S CB -0.043 63.171 63.200 0.023 0.000 0.996 171 S HN 0.251 nan 8.310 nan 0.000 0.474 172 Y N 3.221 123.646 120.300 0.209 0.000 2.485 172 Y HA 0.743 5.293 4.550 0.000 0.000 0.345 172 Y C -0.432 175.588 175.900 0.201 0.000 0.998 172 Y CA -0.427 57.825 58.100 0.253 0.000 1.059 172 Y CB 2.006 40.710 38.460 0.406 0.000 1.234 172 Y HN 0.538 nan 8.280 nan 0.000 0.461 173 S N 2.881 118.117 115.700 -0.774 0.000 2.537 173 S HA 0.898 5.368 4.470 0.000 0.000 0.270 173 S C -0.911 173.150 174.600 -0.898 0.000 1.142 173 S CA 0.218 58.075 58.200 -0.571 0.000 0.870 173 S CB 1.364 64.420 63.200 -0.239 0.000 1.112 173 S HN 1.591 nan 8.310 nan 0.000 0.466 174 G N 1.846 110.367 108.800 -0.465 0.000 2.316 174 G HA2 0.346 4.306 3.960 0.000 0.000 0.296 174 G HA3 0.346 4.306 3.960 0.000 0.000 0.296 174 G C -2.335 172.525 174.900 -0.066 0.000 1.399 174 G CA -0.626 44.326 45.100 -0.247 0.000 0.833 174 G HN 0.635 nan 8.290 nan 0.000 0.565 175 D N 0.290 120.675 120.400 -0.025 0.000 2.443 175 D HA 0.388 5.028 4.640 0.000 0.000 0.221 175 D C 1.635 177.949 176.300 0.022 0.000 1.097 175 D CA -0.716 53.275 54.000 -0.016 0.000 0.865 175 D CB 0.834 41.614 40.800 -0.034 0.000 1.034 175 D HN 0.295 nan 8.370 nan 0.000 0.511 176 I N 2.992 123.583 120.570 0.036 0.000 2.423 176 I HA -0.280 3.890 4.170 0.000 0.000 0.254 176 I C 1.905 178.055 176.117 0.056 0.000 1.151 176 I CA 0.521 61.857 61.300 0.059 0.000 1.421 176 I CB -0.144 37.790 38.000 -0.110 0.000 1.079 176 I HN 0.370 nan 8.210 nan 0.000 0.431 177 N N 1.355 120.095 118.700 0.066 0.000 2.272 177 N HA -0.169 4.571 4.740 0.000 0.000 0.185 177 N C 1.778 177.312 175.510 0.039 0.000 1.014 177 N CA 1.409 54.538 53.050 0.133 0.000 0.870 177 N CB -0.051 38.484 38.487 0.081 0.000 0.975 177 N HN 0.365 nan 8.380 nan 0.000 0.433 178 A N -0.723 122.052 122.820 -0.076 0.000 1.978 178 A HA -0.091 4.229 4.320 0.000 0.000 0.220 178 A C 1.902 179.292 177.584 -0.324 0.000 1.170 178 A CA 1.005 52.921 52.037 -0.201 0.000 0.636 178 A CB -0.915 17.902 19.000 -0.305 0.000 0.810 178 A HN 0.368 nan 8.150 nan 0.000 0.448 179 F N -1.828 117.888 119.950 -0.389 0.000 2.206 179 F HA -0.037 4.490 4.527 0.000 0.000 0.298 179 F C 1.961 177.505 175.800 -0.427 0.000 1.090 179 F CA 1.013 58.624 58.000 -0.649 0.000 1.323 179 F CB -0.408 37.960 39.000 -1.054 0.000 1.028 179 F HN 0.205 nan 8.300 nan 0.000 0.492 180 F N -0.439 119.449 119.950 -0.103 0.000 2.146 180 F HA -0.160 4.367 4.527 0.000 0.000 0.298 180 F C 2.771 178.480 175.800 -0.151 0.000 1.096 180 F CA 1.341 59.211 58.000 -0.217 0.000 1.275 180 F CB -1.256 37.624 39.000 -0.199 0.000 1.008 180 F HN -0.119 nan 8.300 nan 0.000 0.480 181 S N -0.955 114.800 115.700 0.093 0.000 2.368 181 S HA -0.281 4.189 4.470 0.000 0.000 0.225 181 S C 2.138 176.747 174.600 0.016 0.000 1.030 181 S CA 1.312 59.534 58.200 0.038 0.000 0.999 181 S CB -0.715 62.492 63.200 0.011 0.000 0.844 181 S HN 0.488 nan 8.310 nan 0.000 0.459 182 Y N 1.758 122.003 120.300 -0.092 0.000 2.145 182 Y HA -0.029 4.521 4.550 0.000 0.000 0.286 182 Y C 1.893 177.782 175.900 -0.018 0.000 1.145 182 Y CA 1.761 59.825 58.100 -0.060 0.000 1.148 182 Y CB -0.459 37.949 38.460 -0.087 0.000 0.981 182 Y HN 0.235 nan 8.280 nan 0.000 0.507 183 L N -0.496 120.691 121.223 -0.060 0.000 2.131 183 L HA -0.215 4.125 4.340 0.000 0.000 0.210 183 L C 2.247 179.037 176.870 -0.132 0.000 1.092 183 L CA 1.735 56.457 54.840 -0.195 0.000 0.759 183 L CB -0.714 41.191 42.059 -0.257 0.000 0.903 183 L HN 0.278 nan 8.230 nan 0.000 0.435 184 T N -1.256 113.273 114.554 -0.042 0.000 2.857 184 T HA -0.155 4.195 4.350 0.000 0.000 0.266 184 T C 1.831 176.498 174.700 -0.054 0.000 1.048 184 T CA 1.099 63.219 62.100 0.034 0.000 1.139 184 T CB -0.017 68.894 68.868 0.071 0.000 0.874 184 T HN 0.400 nan 8.240 nan 0.000 0.455 185 Q N 0.475 120.202 119.800 -0.121 0.000 2.354 185 Q HA 0.150 4.490 4.340 0.000 0.000 0.203 185 Q C 1.343 177.230 176.000 -0.187 0.000 0.933 185 Q CA 0.739 56.465 55.803 -0.127 0.000 0.901 185 Q CB 0.158 28.834 28.738 -0.104 0.000 1.007 185 Q HN 0.489 nan 8.270 nan 0.000 0.495 186 N N -0.887 117.605 118.700 -0.347 0.000 2.227 186 N HA 0.028 4.768 4.740 0.000 0.000 0.196 186 N C 0.337 175.686 175.510 -0.268 0.000 1.142 186 N CA 0.150 52.978 53.050 -0.370 0.000 0.887 186 N CB 0.903 38.988 38.487 -0.671 0.000 1.022 186 N HN -0.045 nan 8.380 nan 0.000 0.500 187 Q N -0.484 119.175 119.800 -0.234 0.000 2.086 187 Q HA 0.298 4.638 4.340 0.000 0.000 0.220 187 Q C 0.406 176.390 176.000 -0.026 0.000 0.792 187 Q CA -0.028 55.709 55.803 -0.109 0.000 1.062 187 Q CB 0.983 29.636 28.738 -0.141 0.000 1.198 187 Q HN 0.282 nan 8.270 nan 0.000 0.466 188 G N 1.801 110.580 108.800 -0.034 0.000 2.203 188 G HA2 -0.336 3.625 3.960 0.000 0.000 0.263 188 G HA3 -0.336 3.625 3.960 0.000 0.000 0.263 188 G C -0.084 174.825 174.900 0.015 0.000 1.012 188 G CA 0.247 45.344 45.100 -0.006 0.000 0.749 188 G HN 0.418 nan 8.290 nan 0.000 0.512 189 F N 2.483 122.358 119.950 -0.124 0.000 2.578 189 F HA 0.419 4.946 4.527 0.000 0.000 0.381 189 F C -0.918 174.792 175.800 -0.150 0.000 1.069 189 F CA -1.505 56.392 58.000 -0.171 0.000 1.231 189 F CB 0.803 39.686 39.000 -0.195 0.000 1.086 189 F HN 0.033 nan 8.300 nan 0.000 0.564 190 P HA 0.108 nan 4.420 nan 0.000 0.237 190 P C -0.053 176.970 177.300 -0.462 0.000 1.788 190 P CA 0.227 63.050 63.100 -0.461 0.000 1.061 190 P CB 0.485 31.951 31.700 -0.389 0.000 1.967 191 A N 3.408 126.143 122.820 -0.141 0.000 1.902 191 A HA -0.159 4.161 4.320 0.000 0.000 0.217 191 A C 2.097 179.610 177.584 -0.119 0.000 1.181 191 A CA 2.002 54.041 52.037 0.003 0.000 0.623 191 A CB -1.195 17.860 19.000 0.091 0.000 0.818 191 A HN 0.502 nan 8.150 nan 0.000 0.443 192 S N -0.300 115.327 115.700 -0.122 0.000 2.660 192 S HA 0.083 4.553 4.470 0.000 0.000 0.228 192 S C 0.902 175.401 174.600 -0.168 0.000 0.966 192 S CA 0.910 59.029 58.200 -0.134 0.000 0.940 192 S CB -0.462 62.683 63.200 -0.090 0.000 0.773 192 S HN 1.045 nan 8.310 nan 0.000 0.535 193 S N -0.927 114.656 115.700 -0.195 0.000 3.082 193 S HA 0.332 4.802 4.470 0.000 0.000 0.253 193 S C -0.385 174.115 174.600 -0.166 0.000 0.961 193 S CA -0.676 57.423 58.200 -0.168 0.000 1.129 193 S CB 0.186 63.328 63.200 -0.097 0.000 1.083 193 S HN 0.275 nan 8.310 nan 0.000 0.605 194 Q N 1.064 120.723 119.800 -0.236 0.000 2.337 194 Q HA 0.441 4.781 4.340 0.000 0.000 0.270 194 Q C -1.847 174.056 176.000 -0.162 0.000 1.043 194 Q CA -0.288 55.453 55.803 -0.103 0.000 0.794 194 Q CB 2.035 30.718 28.738 -0.091 0.000 1.281 194 Q HN 0.525 nan 8.270 nan 0.000 0.446 195 Y N 1.440 121.794 120.300 0.090 0.000 2.328 195 Y HA 0.246 4.796 4.550 0.000 0.000 0.337 195 Y C 0.342 176.337 175.900 0.158 0.000 1.008 195 Y CA -0.888 57.272 58.100 0.100 0.000 1.129 195 Y CB 1.085 39.606 38.460 0.101 0.000 1.185 195 Y HN 0.457 nan 8.280 nan 0.000 0.476 196 L N 6.397 127.777 121.223 0.262 0.000 2.418 196 L HA 0.169 4.509 4.340 0.000 0.000 0.274 196 L C 0.512 177.678 176.870 0.493 0.000 1.135 196 L CA 0.508 55.538 54.840 0.317 0.000 0.870 196 L CB -0.180 41.984 42.059 0.175 0.000 1.154 196 L HN 0.776 nan 8.230 nan 0.000 0.462 197 I N 1.146 121.994 120.570 0.463 0.000 4.244 197 I HA 0.380 4.550 4.170 0.000 0.000 0.318 197 I C 0.360 176.618 176.117 0.236 0.000 1.282 197 I CA -0.195 61.283 61.300 0.297 0.000 1.276 197 I CB 0.122 38.248 38.000 0.209 0.000 1.183 197 I HN 0.657 nan 8.210 nan 0.000 0.431 198 N N 1.230 120.225 118.700 0.492 0.000 2.264 198 N HA 0.595 5.335 4.740 0.000 0.000 0.288 198 N C -1.960 173.898 175.510 0.581 0.000 1.094 198 N CA -0.629 52.703 53.050 0.471 0.000 0.817 198 N CB 3.141 41.899 38.487 0.452 0.000 1.604 198 N HN 0.133 nan 8.380 nan 0.000 0.473 199 L N 2.670 124.251 121.223 0.597 0.000 2.446 199 L HA 0.442 4.782 4.340 0.000 0.000 0.268 199 L C -1.497 175.683 176.870 0.516 0.000 0.975 199 L CA -0.238 54.919 54.840 0.528 0.000 0.848 199 L CB 1.338 43.702 42.059 0.508 0.000 1.225 199 L HN 0.642 nan 8.230 nan 0.000 0.410 200 Q N 3.722 123.776 119.800 0.424 0.000 2.484 200 Q HA 0.563 4.903 4.340 0.000 0.000 0.285 200 Q C -1.784 174.349 176.000 0.222 0.000 1.097 200 Q CA -0.708 55.265 55.803 0.283 0.000 0.802 200 Q CB 3.552 32.429 28.738 0.232 0.000 1.444 200 Q HN 0.533 nan 8.270 nan 0.000 0.429 201 F N -0.268 119.498 119.950 -0.307 0.000 2.574 201 F HA 0.757 5.284 4.527 0.000 0.000 0.313 201 F C -0.492 175.067 175.800 -0.402 0.000 1.130 201 F CA -0.010 57.701 58.000 -0.481 0.000 0.936 201 F CB 1.764 40.200 39.000 -0.940 0.000 1.219 201 F HN 0.646 nan 8.300 nan 0.000 0.445 202 G N 2.174 110.256 108.800 -1.196 0.000 2.393 202 G HA2 0.439 4.399 3.960 0.000 0.000 0.264 202 G HA3 0.439 4.399 3.960 0.000 0.000 0.264 202 G C -1.669 172.711 174.900 -0.868 0.000 1.221 202 G CA -0.213 44.402 45.100 -0.810 0.000 0.912 202 G HN 0.703 nan 8.290 nan 0.000 0.483 203 T N 0.127 114.248 114.554 -0.722 0.000 2.861 203 T HA 0.608 4.958 4.350 0.000 0.000 0.287 203 T C -1.247 173.243 174.700 -0.350 0.000 1.003 203 T CA -0.341 61.318 62.100 -0.734 0.000 0.977 203 T CB 1.614 69.740 68.868 -1.237 0.000 0.996 203 T HN 0.387 nan 8.240 nan 0.000 0.448 204 E N 2.331 122.327 120.200 -0.341 0.000 2.134 204 E HA 0.591 4.941 4.350 0.000 0.000 0.278 204 E C -0.680 175.564 176.600 -0.593 0.000 0.959 204 E CA -0.755 55.395 56.400 -0.416 0.000 0.783 204 E CB 1.482 30.892 29.700 -0.484 0.000 1.095 204 E HN 0.665 nan 8.360 nan 0.000 0.399 205 A N 3.536 125.853 122.820 -0.838 0.000 2.288 205 A HA 0.475 4.795 4.320 0.000 0.000 0.320 205 A C -0.528 176.526 177.584 -0.884 0.000 1.217 205 A CA -0.475 50.942 52.037 -1.033 0.000 0.840 205 A CB 0.097 17.992 19.000 -1.841 0.000 1.179 205 A HN 0.671 nan 8.150 nan 0.000 0.504 206 F N 1.456 121.176 119.950 -0.383 0.000 2.287 206 F HA 0.220 4.747 4.527 0.000 0.000 0.276 206 F C 1.558 177.321 175.800 -0.062 0.000 1.047 206 F CA 1.495 59.351 58.000 -0.240 0.000 1.194 206 F CB 0.105 39.033 39.000 -0.119 0.000 1.118 206 F HN 0.601 nan 8.300 nan 0.000 0.556 207 T N -1.882 112.897 114.554 0.376 0.000 2.853 207 T HA 0.714 5.064 4.350 0.000 0.000 0.311 207 T C -0.360 174.652 174.700 0.521 0.000 1.307 207 T CA -0.418 61.932 62.100 0.416 0.000 1.019 207 T CB 1.598 70.621 68.868 0.258 0.000 1.264 207 T HN 0.868 nan 8.240 nan 0.000 0.497 208 G N -0.956 108.096 108.800 0.420 0.000 2.353 208 G HA2 0.622 4.582 3.960 0.000 0.000 0.615 208 G HA3 0.622 4.582 3.960 0.000 0.000 0.615 208 G C 0.047 174.960 174.900 0.021 0.000 1.280 208 G CA 0.278 45.504 45.100 0.210 0.000 1.000 208 G HN 2.815 nan 8.290 nan 0.000 0.516 209 G N -1.079 107.578 108.800 -0.239 0.000 2.541 209 G HA2 0.471 4.431 3.960 0.000 0.000 0.686 209 G HA3 0.471 4.431 3.960 0.000 0.000 0.686 209 G C -2.416 172.357 174.900 -0.212 0.000 1.286 209 G CA 0.303 45.168 45.100 -0.392 0.000 0.894 209 G HN 1.551 nan 8.290 nan 0.000 0.575 210 P HA 0.506 nan 4.420 nan 0.000 0.267 210 P C -0.110 176.964 177.300 -0.377 0.000 1.205 210 P CA 0.899 63.835 63.100 -0.273 0.000 0.765 210 P CB 1.215 32.816 31.700 -0.166 0.000 0.828 211 A N 2.809 125.268 122.820 -0.601 0.000 2.498 211 A HA 0.722 5.042 4.320 0.000 0.000 0.298 211 A C -0.634 176.681 177.584 -0.450 0.000 1.075 211 A CA -0.494 51.167 52.037 -0.626 0.000 0.714 211 A CB 1.588 19.965 19.000 -1.039 0.000 1.299 211 A HN 0.431 nan 8.150 nan 0.000 0.407 212 T N 1.425 115.882 114.554 -0.161 0.000 2.841 212 T HA 0.545 4.896 4.350 0.000 0.000 0.285 212 T C -1.412 173.422 174.700 0.223 0.000 0.991 212 T CA -0.034 62.105 62.100 0.065 0.000 0.966 212 T CB 0.656 69.573 68.868 0.080 0.000 0.962 212 T HN 0.530 nan 8.240 nan 0.000 0.438 213 F N 3.250 123.304 119.950 0.172 0.000 2.426 213 F HA 0.594 5.121 4.527 0.000 0.000 0.348 213 F C -0.233 175.600 175.800 0.055 0.000 1.124 213 F CA -0.510 57.581 58.000 0.151 0.000 1.008 213 F CB 1.101 40.205 39.000 0.173 0.000 1.139 213 F HN 0.406 nan 8.300 nan 0.000 0.452 214 T N 5.813 120.056 114.554 -0.518 0.000 2.824 214 T HA 0.498 4.848 4.350 0.000 0.000 0.282 214 T C -0.958 173.313 174.700 -0.716 0.000 0.993 214 T CA -0.606 61.187 62.100 -0.513 0.000 0.967 214 T CB 1.674 70.411 68.868 -0.219 0.000 0.960 214 T HN 0.303 nan 8.240 nan 0.000 0.441 215 V N 3.938 123.381 119.914 -0.786 0.000 2.275 215 V HA 0.168 4.288 4.120 0.000 0.000 0.272 215 V C 0.815 176.764 176.094 -0.243 0.000 1.028 215 V CA -0.495 61.480 62.300 -0.541 0.000 0.810 215 V CB 0.985 32.317 31.823 -0.818 0.000 1.043 215 V HN 0.903 nan 8.190 nan 0.000 0.453 216 D N 2.671 123.003 120.400 -0.115 0.000 2.123 216 D HA -0.104 4.536 4.640 0.000 0.000 0.196 216 D C 0.827 177.131 176.300 0.007 0.000 0.992 216 D CA 1.540 55.509 54.000 -0.052 0.000 0.833 216 D CB 0.424 41.198 40.800 -0.043 0.000 0.954 216 D HN 0.602 nan 8.370 nan 0.000 0.455 217 N N -1.572 117.160 118.700 0.052 0.000 2.598 217 N HA 0.205 4.945 4.740 0.000 0.000 0.263 217 N C -2.178 173.464 175.510 0.220 0.000 1.254 217 N CA -0.447 52.665 53.050 0.103 0.000 0.863 217 N CB 2.178 40.696 38.487 0.051 0.000 1.586 217 N HN -0.003 nan 8.380 nan 0.000 0.491 218 W N 2.067 123.369 121.300 0.004 0.000 3.439 218 W HA 0.432 5.092 4.660 0.000 0.000 0.323 218 W C -1.404 175.137 176.519 0.037 0.000 1.174 218 W CA -0.157 57.210 57.345 0.037 0.000 1.224 218 W CB 0.965 30.505 29.460 0.134 0.000 1.348 218 W HN 0.522 nan 8.180 nan 0.000 0.498 219 T N 2.117 116.287 114.554 -0.640 0.000 2.909 219 T HA 0.928 5.278 4.350 0.000 0.000 0.299 219 T C -1.026 173.250 174.700 -0.706 0.000 1.073 219 T CA -0.515 61.283 62.100 -0.503 0.000 0.999 219 T CB 1.684 70.445 68.868 -0.179 0.000 1.098 219 T HN 1.348 nan 8.240 nan 0.000 0.477 220 A N 1.232 123.794 122.820 -0.431 0.000 2.577 220 A HA 0.846 5.166 4.320 0.000 0.000 0.297 220 A C -0.601 176.879 177.584 -0.172 0.000 1.060 220 A CA -0.673 51.167 52.037 -0.329 0.000 0.697 220 A CB 1.584 20.342 19.000 -0.403 0.000 1.281 220 A HN 1.414 nan 8.150 nan 0.000 0.402 221 S N 0.597 116.226 115.700 -0.117 0.000 2.536 221 S HA 0.683 5.153 4.470 0.000 0.000 0.271 221 S C -1.565 172.955 174.600 -0.133 0.000 1.134 221 S CA -0.366 57.771 58.200 -0.106 0.000 0.897 221 S CB 1.613 64.775 63.200 -0.063 0.000 1.094 221 S HN 1.347 nan 8.310 nan 0.000 0.473 222 V N 5.065 124.871 119.914 -0.180 0.000 2.357 222 V HA 0.495 4.616 4.120 0.000 0.000 0.284 222 V C -0.093 175.928 176.094 -0.121 0.000 1.018 222 V CA -0.616 61.536 62.300 -0.248 0.000 0.841 222 V CB 0.945 32.393 31.823 -0.625 0.000 0.991 222 V HN 0.946 nan 8.190 nan 0.000 0.437 223 N N 0.000 118.651 118.700 -0.082 0.000 1.763 223 N HA 0.000 4.740 4.740 0.000 0.000 0.220 223 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 223 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667