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 2vh9_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGPPSPGYYP SSQITSLGFD QGYTNLWGPQ HQRVDQGSLT IWLDSTSGSG DATA SEQUENCE FKSINRYRSG YFGANIKLQS GYTAGVITSF YLSNNQDYPG KHDEIDIEFL DATA SEQUENCE GTIPGKPYTL QTNVFIEGSG DREMRIHLWF DPTQDYHNYA IYWTPSEIIF DATA SEQUENCE FVDDVPIRRY PRKSDATFPL RPLWVYGSVW DASSWATENG KYKADYRYQP DATA SEQUENCE FVGKYEDFKL GScTVEAASS cNPASVSPYG QLSQQQVAAM EWVQKNYMVY DATA SEQUENCE NYcDDPTRDH TLTPEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.991 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 1 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 2 G N 2.269 111.095 108.800 0.044 0.000 2.801 2 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 2 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 2 G C -2.455 172.107 174.900 -0.562 0.000 1.385 2 G CA -0.310 44.758 45.100 -0.052 0.000 0.894 2 G HN 0.088 nan 8.290 nan 0.000 0.562 3 P HA 0.305 nan 4.420 nan 0.000 0.270 3 P C -2.318 174.454 177.300 -0.880 0.000 1.223 3 P CA -0.908 61.225 63.100 -1.611 0.000 0.785 3 P CB -0.231 30.818 31.700 -1.085 0.000 0.923 4 P HA 0.072 nan 4.420 nan 0.000 0.271 4 P C -0.170 176.996 177.300 -0.223 0.000 1.216 4 P CA 0.147 63.006 63.100 -0.401 0.000 0.771 4 P CB 0.189 31.700 31.700 -0.315 0.000 0.864 5 S N 5.012 120.649 115.700 -0.105 0.000 2.558 5 S HA 0.030 4.500 4.470 -0.000 0.000 0.293 5 S C -0.923 173.667 174.600 -0.017 0.000 1.292 5 S CA -0.522 57.679 58.200 0.002 0.000 1.063 5 S CB -0.183 63.068 63.200 0.086 0.000 0.831 5 S HN 0.470 nan 8.310 nan 0.000 0.499 6 P HA 0.019 nan 4.420 nan 0.000 0.223 6 P C 1.010 178.250 177.300 -0.100 0.000 1.151 6 P CA 1.197 64.257 63.100 -0.066 0.000 0.787 6 P CB -0.252 31.394 31.700 -0.090 0.000 0.788 7 G N -1.454 107.255 108.800 -0.152 0.000 2.184 7 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 7 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 7 G C -0.222 174.657 174.900 -0.035 0.000 0.975 7 G CA 0.421 45.505 45.100 -0.027 0.000 0.642 7 G HN 0.536 nan 8.290 nan 0.000 0.536 8 Y N -1.139 118.825 120.300 -0.561 0.000 2.565 8 Y HA 0.566 5.116 4.550 0.000 0.000 0.330 8 Y C -1.631 173.799 175.900 -0.782 0.000 1.150 8 Y CA -2.079 55.749 58.100 -0.452 0.000 1.055 8 Y CB 1.032 39.355 38.460 -0.228 0.000 1.337 8 Y HN 0.168 nan 8.280 nan 0.000 0.457 9 Y N 6.787 126.594 120.300 -0.822 0.000 2.662 9 Y HA 0.352 4.902 4.550 -0.000 0.000 0.358 9 Y C -2.100 173.327 175.900 -0.789 0.000 1.041 9 Y CA -2.212 55.544 58.100 -0.575 0.000 1.184 9 Y CB 1.017 39.284 38.460 -0.321 0.000 1.114 9 Y HN 0.450 nan 8.280 nan 0.000 0.650 10 P HA -0.265 nan 4.420 nan 0.000 0.216 10 P C 1.826 178.769 177.300 -0.596 0.000 1.154 10 P CA 2.392 65.072 63.100 -0.700 0.000 0.865 10 P CB 0.211 31.491 31.700 -0.700 0.000 0.789 11 S N -0.244 115.206 115.700 -0.416 0.000 2.400 11 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 11 S C 2.073 176.563 174.600 -0.184 0.000 1.025 11 S CA 1.863 59.930 58.200 -0.222 0.000 0.993 11 S CB -1.689 61.505 63.200 -0.009 0.000 0.808 11 S HN 0.322 nan 8.310 nan 0.000 0.478 12 S N 0.401 115.989 115.700 -0.186 0.000 2.489 12 S HA 0.096 4.566 4.470 -0.000 0.000 0.228 12 S C 1.609 176.116 174.600 -0.154 0.000 0.995 12 S CA 0.113 58.223 58.200 -0.150 0.000 0.934 12 S CB -0.281 62.834 63.200 -0.141 0.000 0.771 12 S HN 0.464 nan 8.310 nan 0.000 0.522 13 Q N 0.477 120.152 119.800 -0.208 0.000 2.280 13 Q HA 0.466 4.806 4.340 -0.000 0.000 0.201 13 Q C -0.215 175.700 176.000 -0.142 0.000 0.890 13 Q CA 0.161 55.865 55.803 -0.164 0.000 0.947 13 Q CB 0.284 28.916 28.738 -0.177 0.000 1.081 13 Q HN 0.635 nan 8.270 nan 0.000 0.502 14 I N 0.532 121.011 120.570 -0.151 0.000 2.608 14 I HA 0.203 4.373 4.170 -0.000 0.000 0.295 14 I C -0.061 176.030 176.117 -0.042 0.000 1.049 14 I CA -0.762 60.475 61.300 -0.105 0.000 1.063 14 I CB 2.255 40.160 38.000 -0.159 0.000 1.248 14 I HN -0.260 nan 8.210 nan 0.000 0.424 15 T N 3.546 118.096 114.554 -0.008 0.000 2.902 15 T HA 0.058 4.408 4.350 -0.000 0.000 0.301 15 T C 0.318 175.048 174.700 0.051 0.000 1.012 15 T CA -0.103 62.007 62.100 0.015 0.000 1.151 15 T CB 0.236 69.119 68.868 0.025 0.000 0.946 15 T HN 0.502 nan 8.240 nan 0.000 0.542 16 S N 3.430 119.156 115.700 0.043 0.000 2.505 16 S HA 0.335 4.805 4.470 -0.000 0.000 0.276 16 S C 0.199 174.867 174.600 0.113 0.000 1.274 16 S CA -0.647 57.597 58.200 0.073 0.000 1.053 16 S CB -0.027 63.186 63.200 0.022 0.000 0.919 16 S HN 0.403 nan 8.310 nan 0.000 0.490 17 L N 2.155 123.497 121.223 0.200 0.000 2.330 17 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 17 L C 0.984 178.049 176.870 0.324 0.000 1.013 17 L CA -1.037 53.937 54.840 0.223 0.000 0.816 17 L CB 1.053 43.248 42.059 0.227 0.000 1.287 17 L HN 0.670 nan 8.230 nan 0.000 0.435 18 G N -0.435 108.515 108.800 0.249 0.000 2.572 18 G HA2 0.165 4.125 3.960 -0.000 0.000 0.261 18 G HA3 0.165 4.125 3.960 -0.000 0.000 0.261 18 G C 0.259 175.330 174.900 0.285 0.000 1.197 18 G CA -0.284 44.997 45.100 0.301 0.000 0.870 18 G HN 0.649 nan 8.290 nan 0.000 0.548 19 F N 0.405 120.424 119.950 0.116 0.000 2.091 19 F HA -0.170 4.357 4.527 0.000 0.000 0.299 19 F C 2.105 177.846 175.800 -0.098 0.000 1.103 19 F CA 2.314 60.165 58.000 -0.249 0.000 1.228 19 F CB 0.173 39.048 39.000 -0.208 0.000 0.984 19 F HN 0.380 nan 8.300 nan 0.000 0.477 20 D N -0.095 120.317 120.400 0.020 0.000 2.310 20 D HA -0.154 4.486 4.640 -0.000 0.000 0.212 20 D C 2.021 178.258 176.300 -0.104 0.000 0.965 20 D CA 0.929 54.891 54.000 -0.063 0.000 0.879 20 D CB -0.329 40.520 40.800 0.081 0.000 0.921 20 D HN 0.572 nan 8.370 nan 0.000 0.510 21 Q N -0.535 119.227 119.800 -0.063 0.000 2.378 21 Q HA 0.064 4.404 4.340 -0.000 0.000 0.205 21 Q C 1.756 177.688 176.000 -0.113 0.000 0.954 21 Q CA 0.941 56.715 55.803 -0.047 0.000 0.901 21 Q CB 0.429 29.180 28.738 0.022 0.000 0.981 21 Q HN 0.232 nan 8.270 nan 0.000 0.483 22 G N -1.437 107.225 108.800 -0.230 0.000 2.989 22 G HA2 0.193 4.153 3.960 -0.000 0.000 0.221 22 G HA3 0.193 4.153 3.960 -0.000 0.000 0.221 22 G C -0.329 174.097 174.900 -0.791 0.000 1.050 22 G CA -0.075 44.763 45.100 -0.437 0.000 0.913 22 G HN 0.084 nan 8.290 nan 0.000 0.587 23 Y N 0.168 120.105 120.300 -0.605 0.000 2.597 23 Y HA 0.593 5.143 4.550 0.000 0.000 0.340 23 Y C 0.023 175.440 175.900 -0.805 0.000 1.097 23 Y CA -0.895 56.744 58.100 -0.768 0.000 1.037 23 Y CB 2.196 39.862 38.460 -1.323 0.000 1.305 23 Y HN 0.077 nan 8.280 nan 0.000 0.463 24 T N -1.871 112.573 114.554 -0.185 0.000 2.883 24 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 24 T C -0.792 174.099 174.700 0.319 0.000 1.117 24 T CA -1.166 60.972 62.100 0.064 0.000 1.006 24 T CB 1.672 70.564 68.868 0.041 0.000 1.191 24 T HN 0.582 nan 8.240 nan 0.000 0.508 25 N N -0.014 118.888 118.700 0.338 0.000 2.353 25 N HA 0.101 4.841 4.740 -0.000 0.000 0.248 25 N C 0.502 176.104 175.510 0.153 0.000 1.240 25 N CA -0.192 52.994 53.050 0.226 0.000 0.862 25 N CB 0.575 39.122 38.487 0.100 0.000 1.086 25 N HN 0.637 nan 8.380 nan 0.000 0.453 26 L N 4.009 125.323 121.223 0.152 0.000 2.445 26 L HA 0.480 4.820 4.340 -0.000 0.000 0.207 26 L C -0.586 176.439 176.870 0.258 0.000 1.053 26 L CA 0.774 55.721 54.840 0.179 0.000 0.841 26 L CB -0.063 42.155 42.059 0.264 0.000 1.074 26 L HN 0.754 nan 8.230 nan 0.000 0.479 27 W N -1.890 119.418 121.300 0.013 0.000 3.146 27 W HA 0.510 5.170 4.660 -0.000 0.000 0.319 27 W C 0.278 176.779 176.519 -0.030 0.000 1.258 27 W CA -0.962 56.369 57.345 -0.023 0.000 1.189 27 W CB 0.187 29.620 29.460 -0.044 0.000 1.412 27 W HN 0.293 nan 8.180 nan 0.000 0.567 28 G N 2.620 111.438 108.800 0.031 0.000 2.314 28 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.292 28 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.292 28 G C -1.035 173.698 174.900 -0.277 0.000 1.059 28 G CA 0.079 45.037 45.100 -0.236 0.000 0.982 28 G HN 0.467 nan 8.290 nan 0.000 0.505 29 P HA -0.178 nan 4.420 nan 0.000 0.218 29 P C 1.925 179.142 177.300 -0.137 0.000 1.148 29 P CA 1.650 64.680 63.100 -0.118 0.000 0.822 29 P CB 0.077 31.751 31.700 -0.043 0.000 0.784 30 Q N -0.520 119.192 119.800 -0.147 0.000 2.437 30 Q HA -0.164 4.176 4.340 -0.000 0.000 0.210 30 Q C 0.256 176.198 176.000 -0.097 0.000 0.972 30 Q CA 1.518 57.272 55.803 -0.082 0.000 0.903 30 Q CB -0.997 27.703 28.738 -0.063 0.000 0.967 30 Q HN 0.369 nan 8.270 nan 0.000 0.486 31 H N 0.329 119.016 119.070 -0.638 0.000 2.467 31 H HA 0.426 4.982 4.556 -0.000 0.000 0.275 31 H C -0.823 173.789 175.328 -1.193 0.000 1.131 31 H CA -0.229 54.936 56.048 -1.471 0.000 0.989 31 H CB 0.367 29.409 29.762 -1.200 0.000 1.696 31 H HN 0.360 nan 8.280 nan 0.000 0.574 32 Q N 0.776 120.262 119.800 -0.524 0.000 2.323 32 Q HA 0.528 4.868 4.340 -0.000 0.000 0.271 32 Q C -0.994 174.976 176.000 -0.050 0.000 1.048 32 Q CA -0.813 54.840 55.803 -0.251 0.000 0.792 32 Q CB 1.985 30.587 28.738 -0.226 0.000 1.280 32 Q HN 0.236 nan 8.270 nan 0.000 0.441 33 R N 1.848 122.382 120.500 0.057 0.000 2.673 33 R HA 0.633 4.973 4.340 -0.000 0.000 0.281 33 R C -1.483 174.803 176.300 -0.023 0.000 0.991 33 R CA -0.779 55.367 56.100 0.078 0.000 0.896 33 R CB 2.491 32.910 30.300 0.199 0.000 1.201 33 R HN 0.384 nan 8.270 nan 0.000 0.457 34 V N 2.770 122.668 119.914 -0.026 0.000 2.487 34 V HA 0.291 4.411 4.120 -0.000 0.000 0.298 34 V C -0.634 175.482 176.094 0.036 0.000 1.028 34 V CA -0.677 61.609 62.300 -0.024 0.000 0.860 34 V CB 1.844 33.657 31.823 -0.016 0.000 0.991 34 V HN 0.834 nan 8.190 nan 0.000 0.427 35 D N 5.123 125.552 120.400 0.048 0.000 2.473 35 D HA 0.224 4.864 4.640 -0.000 0.000 0.253 35 D C -0.176 176.154 176.300 0.050 0.000 1.233 35 D CA -0.513 53.516 54.000 0.047 0.000 0.908 35 D CB 1.655 42.479 40.800 0.039 0.000 1.170 35 D HN 0.604 nan 8.370 nan 0.000 0.558 36 Q N 1.800 121.631 119.800 0.053 0.000 2.451 36 Q HA -0.246 4.094 4.340 -0.000 0.000 0.305 36 Q C 0.974 177.018 176.000 0.074 0.000 1.345 36 Q CA 0.927 56.761 55.803 0.051 0.000 0.854 36 Q CB -1.676 27.079 28.738 0.028 0.000 1.162 36 Q HN 1.125 nan 8.270 nan 0.000 0.440 37 G N -1.454 107.416 108.800 0.116 0.000 2.225 37 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 37 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 37 G C 0.135 175.183 174.900 0.245 0.000 0.988 37 G CA 0.282 45.494 45.100 0.187 0.000 0.625 37 G HN 0.441 nan 8.290 nan 0.000 0.527 38 S N 0.914 116.700 115.700 0.143 0.000 2.525 38 S HA 0.666 5.136 4.470 -0.000 0.000 0.278 38 S C 0.037 174.704 174.600 0.112 0.000 1.234 38 S CA -0.548 57.727 58.200 0.124 0.000 1.058 38 S CB 1.779 65.004 63.200 0.041 0.000 0.983 38 S HN 0.462 nan 8.310 nan 0.000 0.495 39 L N 3.447 124.755 121.223 0.142 0.000 2.295 39 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 39 L C -0.689 176.259 176.870 0.130 0.000 1.035 39 L CA -0.114 54.719 54.840 -0.012 0.000 0.806 39 L CB 1.459 43.434 42.059 -0.141 0.000 1.214 39 L HN 0.596 nan 8.230 nan 0.000 0.426 40 T N 6.196 120.810 114.554 0.100 0.000 2.841 40 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 40 T C -0.334 174.535 174.700 0.282 0.000 0.991 40 T CA -0.335 61.900 62.100 0.225 0.000 0.966 40 T CB 1.498 70.498 68.868 0.219 0.000 0.962 40 T HN 0.558 nan 8.240 nan 0.000 0.438 41 I N 0.029 120.809 120.570 0.350 0.000 2.828 41 I HA 1.010 5.180 4.170 -0.000 0.000 0.302 41 I C -1.581 174.797 176.117 0.434 0.000 1.101 41 I CA -1.389 60.072 61.300 0.268 0.000 1.031 41 I CB 2.298 40.389 38.000 0.151 0.000 1.231 41 I HN 0.857 nan 8.210 nan 0.000 0.427 42 W N 4.344 125.695 121.300 0.085 0.000 3.137 42 W HA 0.746 5.406 4.660 -0.000 0.000 0.324 42 W C -2.688 173.918 176.519 0.145 0.000 1.253 42 W CA -1.224 56.170 57.345 0.082 0.000 1.183 42 W CB 1.025 30.466 29.460 -0.033 0.000 1.424 42 W HN 0.646 nan 8.180 nan 0.000 0.566 43 L N 3.794 125.301 121.223 0.474 0.000 2.333 43 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 43 L C -1.063 176.174 176.870 0.612 0.000 1.004 43 L CA -0.426 54.730 54.840 0.527 0.000 0.820 43 L CB 1.011 43.408 42.059 0.563 0.000 1.247 43 L HN 0.781 nan 8.230 nan 0.000 0.416 44 D N 1.237 121.984 120.400 0.578 0.000 2.801 44 D HA 0.236 4.876 4.640 -0.000 0.000 0.277 44 D C 0.570 177.122 176.300 0.419 0.000 1.125 44 D CA 0.100 54.440 54.000 0.566 0.000 1.102 44 D CB 0.948 41.969 40.800 0.368 0.000 1.400 44 D HN 0.325 nan 8.370 nan 0.000 0.601 45 S N -1.922 113.812 115.700 0.057 0.000 2.561 45 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 45 S C 1.529 176.057 174.600 -0.121 0.000 0.977 45 S CA 1.356 59.290 58.200 -0.444 0.000 0.926 45 S CB -1.104 61.824 63.200 -0.454 0.000 0.769 45 S HN 0.698 nan 8.310 nan 0.000 0.533 46 T N -2.601 111.997 114.554 0.072 0.000 3.040 46 T HA 0.380 4.730 4.350 -0.000 0.000 0.252 46 T C 0.556 175.321 174.700 0.109 0.000 1.064 46 T CA 0.370 62.517 62.100 0.079 0.000 1.110 46 T CB 0.073 68.998 68.868 0.095 0.000 0.921 46 T HN 0.331 nan 8.240 nan 0.000 0.480 47 S N -1.305 114.523 115.700 0.213 0.000 2.580 47 S HA 0.579 5.049 4.470 -0.000 0.000 0.281 47 S C -0.063 174.785 174.600 0.413 0.000 1.129 47 S CA -0.400 57.945 58.200 0.241 0.000 0.862 47 S CB 0.955 64.131 63.200 -0.040 0.000 1.090 47 S HN 0.673 nan 8.310 nan 0.000 0.451 48 G N 1.216 110.319 108.800 0.505 0.000 2.630 48 G HA2 0.733 4.693 3.960 -0.000 0.000 0.223 48 G HA3 0.733 4.693 3.960 -0.000 0.000 0.223 48 G C -0.316 174.365 174.900 -0.365 0.000 1.434 48 G CA -0.013 45.276 45.100 0.315 0.000 1.057 48 G HN 1.105 nan 8.290 nan 0.000 0.570 49 S N -2.845 112.354 115.700 -0.835 0.000 2.565 49 S HA 0.716 5.186 4.470 -0.000 0.000 0.269 49 S C -0.558 173.302 174.600 -1.233 0.000 1.153 49 S CA 0.178 57.592 58.200 -1.309 0.000 0.835 49 S CB 1.465 64.305 63.200 -0.600 0.000 1.122 49 S HN 1.680 nan 8.310 nan 0.000 0.462 50 G N 1.428 109.426 108.800 -1.337 0.000 2.698 50 G HA2 0.722 4.682 3.960 -0.000 0.000 0.293 50 G HA3 0.722 4.682 3.960 -0.000 0.000 0.293 50 G C -1.570 173.255 174.900 -0.125 0.000 1.437 50 G CA -0.596 44.198 45.100 -0.510 0.000 0.852 50 G HN 1.029 nan 8.290 nan 0.000 0.499 51 F N -0.956 119.009 119.950 0.024 0.000 2.640 51 F HA 0.936 5.463 4.527 -0.000 0.000 0.324 51 F C -0.561 175.301 175.800 0.102 0.000 1.077 51 F CA -1.502 56.560 58.000 0.104 0.000 0.965 51 F CB 2.464 41.594 39.000 0.216 0.000 1.351 51 F HN 0.603 nan 8.300 nan 0.000 0.487 52 K N 1.044 121.603 120.400 0.265 0.000 2.498 52 K HA 0.486 4.806 4.320 -0.000 0.000 0.254 52 K C -1.028 175.616 176.600 0.074 0.000 0.933 52 K CA -0.715 55.513 56.287 -0.099 0.000 0.806 52 K CB 2.142 34.438 32.500 -0.340 0.000 1.301 52 K HN 1.029 nan 8.250 nan 0.000 0.432 53 S N 3.122 118.819 115.700 -0.005 0.000 2.568 53 S HA 0.083 4.553 4.470 -0.000 0.000 0.282 53 S C 1.440 176.040 174.600 0.000 0.000 1.338 53 S CA -0.418 57.694 58.200 -0.148 0.000 1.045 53 S CB 0.367 63.547 63.200 -0.034 0.000 0.873 53 S HN 0.619 nan 8.310 nan 0.000 0.516 54 I N 1.083 121.588 120.570 -0.108 0.000 2.315 54 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 54 I C 0.949 177.109 176.117 0.071 0.000 1.117 54 I CA 0.783 62.073 61.300 -0.016 0.000 1.404 54 I CB -0.268 37.673 38.000 -0.098 0.000 1.071 54 I HN 0.611 nan 8.210 nan 0.000 0.419 55 N N 0.998 119.648 118.700 -0.084 0.000 2.443 55 N HA 0.332 5.072 4.740 -0.000 0.000 0.293 55 N C -0.530 174.537 175.510 -0.738 0.000 1.159 55 N CA -0.504 52.301 53.050 -0.408 0.000 0.904 55 N CB 1.836 39.958 38.487 -0.609 0.000 1.214 55 N HN 0.040 nan 8.380 nan 0.000 0.513 56 R N 1.189 121.011 120.500 -1.130 0.000 2.460 56 R HA 0.375 4.715 4.340 -0.000 0.000 0.303 56 R C -1.289 174.510 176.300 -0.835 0.000 0.968 56 R CA -0.355 54.963 56.100 -1.302 0.000 0.889 56 R CB 0.674 29.952 30.300 -1.704 0.000 1.123 56 R HN 0.509 nan 8.270 nan 0.000 0.455 57 Y N 1.802 121.965 120.300 -0.228 0.000 2.524 57 Y HA 0.312 4.862 4.550 -0.000 0.000 0.344 57 Y C 1.073 177.083 175.900 0.184 0.000 1.012 57 Y CA -0.760 57.380 58.100 0.066 0.000 1.068 57 Y CB 1.932 40.591 38.460 0.330 0.000 1.249 57 Y HN 0.584 nan 8.280 nan 0.000 0.468 58 R N -0.368 120.281 120.500 0.249 0.000 2.307 58 R HA 0.431 4.771 4.340 -0.000 0.000 0.200 58 R C -0.529 175.492 176.300 -0.465 0.000 0.893 58 R CA 0.491 56.591 56.100 -0.001 0.000 1.042 58 R CB 0.475 30.752 30.300 -0.038 0.000 1.059 58 R HN 0.542 nan 8.270 nan 0.000 0.530 59 S N -1.643 113.967 115.700 -0.150 0.000 2.627 59 S HA 0.737 5.207 4.470 -0.000 0.000 0.268 59 S C -0.510 174.173 174.600 0.139 0.000 1.130 59 S CA -0.415 57.611 58.200 -0.291 0.000 0.819 59 S CB 1.517 64.507 63.200 -0.351 0.000 1.100 59 S HN 0.530 nan 8.310 nan 0.000 0.465 60 G N -0.278 108.560 108.800 0.063 0.000 2.356 60 G HA2 0.370 4.330 3.960 -0.000 0.000 0.300 60 G HA3 0.370 4.330 3.960 -0.000 0.000 0.300 60 G C -2.268 172.524 174.900 -0.179 0.000 1.331 60 G CA -0.723 44.243 45.100 -0.224 0.000 0.905 60 G HN 1.464 nan 8.290 nan 0.000 0.587 61 Y N 0.228 120.324 120.300 -0.341 0.000 2.328 61 Y HA 0.743 5.293 4.550 0.000 0.000 0.337 61 Y C -0.965 174.693 175.900 -0.403 0.000 1.008 61 Y CA -1.030 57.051 58.100 -0.033 0.000 1.129 61 Y CB 0.955 39.480 38.460 0.109 0.000 1.185 61 Y HN 0.374 nan 8.280 nan 0.000 0.476 62 F N 4.811 124.742 119.950 -0.032 0.000 2.496 62 F HA 0.665 5.192 4.527 -0.000 0.000 0.341 62 F C 0.329 176.295 175.800 0.275 0.000 1.134 62 F CA -0.845 57.260 58.000 0.174 0.000 0.968 62 F CB 1.815 40.910 39.000 0.158 0.000 1.205 62 F HN 0.650 nan 8.300 nan 0.000 0.436 63 G N 1.204 110.293 108.800 0.483 0.000 2.612 63 G HA2 0.845 4.805 3.960 -0.000 0.000 0.298 63 G HA3 0.845 4.805 3.960 -0.000 0.000 0.298 63 G C -1.935 173.061 174.900 0.159 0.000 1.336 63 G CA -1.041 44.214 45.100 0.258 0.000 0.953 63 G HN 0.879 nan 8.290 nan 0.000 0.482 64 A N 1.064 123.787 122.820 -0.162 0.000 2.574 64 A HA 0.714 5.034 4.320 -0.000 0.000 0.297 64 A C -0.740 176.771 177.584 -0.123 0.000 1.062 64 A CA -0.850 51.035 52.037 -0.253 0.000 0.686 64 A CB 1.308 20.039 19.000 -0.448 0.000 1.285 64 A HN 0.618 nan 8.150 nan 0.000 0.403 65 N N 0.905 119.509 118.700 -0.159 0.000 2.444 65 N HA 0.551 5.291 4.740 -0.000 0.000 0.271 65 N C -1.076 174.487 175.510 0.089 0.000 1.069 65 N CA 0.075 53.103 53.050 -0.037 0.000 0.965 65 N CB 0.814 39.222 38.487 -0.131 0.000 1.092 65 N HN 0.521 nan 8.380 nan 0.000 0.476 66 I N 1.645 122.328 120.570 0.189 0.000 2.608 66 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 66 I C -0.315 175.702 176.117 -0.167 0.000 1.049 66 I CA -0.738 60.535 61.300 -0.045 0.000 1.063 66 I CB 2.365 40.216 38.000 -0.247 0.000 1.248 66 I HN 0.263 nan 8.210 nan 0.000 0.424 67 K N 6.305 126.389 120.400 -0.526 0.000 2.345 67 K HA 0.664 4.984 4.320 -0.000 0.000 0.255 67 K C -1.388 174.896 176.600 -0.527 0.000 0.934 67 K CA -0.538 55.358 56.287 -0.651 0.000 0.801 67 K CB 1.595 33.406 32.500 -1.148 0.000 1.137 67 K HN 0.540 nan 8.250 nan 0.000 0.424 68 L N 2.489 123.411 121.223 -0.502 0.000 2.416 68 L HA 0.380 4.720 4.340 -0.000 0.000 0.262 68 L C 0.168 176.900 176.870 -0.230 0.000 1.093 68 L CA -0.940 53.616 54.840 -0.473 0.000 0.801 68 L CB 1.353 42.868 42.059 -0.907 0.000 1.191 68 L HN 0.660 nan 8.230 nan 0.000 0.459 69 Q N 0.902 120.671 119.800 -0.052 0.000 2.267 69 Q HA 0.273 4.612 4.340 -0.000 0.000 0.255 69 Q C -0.303 175.785 176.000 0.147 0.000 0.923 69 Q CA -0.566 55.272 55.803 0.058 0.000 0.925 69 Q CB 1.438 30.257 28.738 0.135 0.000 1.195 69 Q HN 0.735 nan 8.270 nan 0.000 0.417 70 S N 2.721 118.467 115.700 0.076 0.000 2.661 70 S HA 0.860 5.330 4.470 -0.000 0.000 0.265 70 S C 0.657 175.279 174.600 0.037 0.000 1.225 70 S CA -0.118 58.124 58.200 0.071 0.000 0.986 70 S CB 0.941 64.156 63.200 0.024 0.000 1.008 70 S HN 1.260 nan 8.310 nan 0.000 0.565 71 G N 0.006 108.794 108.800 -0.020 0.000 2.542 71 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 71 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 71 G C -0.598 174.228 174.900 -0.124 0.000 1.286 71 G CA -0.102 44.958 45.100 -0.066 0.000 0.904 71 G HN 1.280 nan 8.290 nan 0.000 0.577 72 Y N 2.201 122.299 120.300 -0.337 0.000 2.531 72 Y HA 0.430 4.980 4.550 0.000 0.000 0.347 72 Y C 1.716 177.528 175.900 -0.146 0.000 1.024 72 Y CA 1.315 59.172 58.100 -0.405 0.000 1.306 72 Y CB 0.787 38.685 38.460 -0.936 0.000 1.149 72 Y HN 0.911 nan 8.280 nan 0.000 0.527 73 T N 1.959 116.339 114.554 -0.291 0.000 3.275 73 T HA 0.478 4.828 4.350 -0.000 0.000 0.298 73 T C 0.323 174.731 174.700 -0.487 0.000 0.988 73 T CA -0.070 61.869 62.100 -0.268 0.000 0.936 73 T CB -0.373 68.382 68.868 -0.187 0.000 1.159 73 T HN 0.696 nan 8.240 nan 0.000 0.519 74 A N 0.642 123.075 122.820 -0.645 0.000 2.540 74 A HA 0.539 4.859 4.320 -0.000 0.000 0.239 74 A C 1.775 179.139 177.584 -0.367 0.000 1.061 74 A CA 0.631 52.357 52.037 -0.517 0.000 0.758 74 A CB -1.005 17.645 19.000 -0.585 0.000 0.991 74 A HN 1.690 nan 8.150 nan 0.000 0.502 75 G N 0.609 109.186 108.800 -0.371 0.000 2.205 75 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.261 75 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.261 75 G C 0.178 174.762 174.900 -0.526 0.000 0.980 75 G CA 0.274 45.131 45.100 -0.406 0.000 0.632 75 G HN 1.527 nan 8.290 nan 0.000 0.533 76 V N 1.798 121.401 119.914 -0.519 0.000 2.435 76 V HA 0.658 4.778 4.120 -0.000 0.000 0.290 76 V C 0.493 176.353 176.094 -0.391 0.000 1.030 76 V CA -0.683 61.328 62.300 -0.482 0.000 0.881 76 V CB 1.783 33.307 31.823 -0.499 0.000 0.983 76 V HN 0.293 nan 8.190 nan 0.000 0.445 77 I N 3.522 123.813 120.570 -0.463 0.000 2.404 77 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 77 I C -0.013 176.135 176.117 0.053 0.000 0.992 77 I CA -0.183 60.943 61.300 -0.289 0.000 1.149 77 I CB 2.158 39.823 38.000 -0.559 0.000 1.315 77 I HN 0.528 nan 8.210 nan 0.000 0.446 78 T N 4.350 119.047 114.554 0.238 0.000 2.770 78 T HA 0.428 4.778 4.350 -0.000 0.000 0.283 78 T C -0.151 174.867 174.700 0.530 0.000 0.988 78 T CA -0.636 61.701 62.100 0.396 0.000 0.957 78 T CB 1.195 70.226 68.868 0.273 0.000 0.930 78 T HN 0.714 nan 8.240 nan 0.000 0.443 79 S N 2.500 118.573 115.700 0.621 0.000 2.600 79 S HA 0.870 5.340 4.470 -0.000 0.000 0.300 79 S C -1.226 173.866 174.600 0.820 0.000 1.087 79 S CA -0.902 57.669 58.200 0.619 0.000 0.965 79 S CB 1.738 65.277 63.200 0.565 0.000 1.089 79 S HN 0.576 nan 8.310 nan 0.000 0.496 80 F N 2.707 123.003 119.950 0.577 0.000 2.689 80 F HA 0.633 5.160 4.527 -0.000 0.000 0.332 80 F C -1.723 174.373 175.800 0.494 0.000 1.209 80 F CA -0.546 57.777 58.000 0.538 0.000 1.028 80 F CB 1.212 40.575 39.000 0.604 0.000 1.291 80 F HN 0.874 nan 8.300 nan 0.000 0.500 81 Y N 4.320 124.504 120.300 -0.193 0.000 2.656 81 Y HA 0.762 5.312 4.550 -0.000 0.000 0.334 81 Y C -2.237 173.547 175.900 -0.193 0.000 1.179 81 Y CA -2.017 56.015 58.100 -0.112 0.000 1.050 81 Y CB 1.081 39.544 38.460 0.006 0.000 1.308 81 Y HN 0.444 nan 8.280 nan 0.000 0.456 82 L N 2.568 123.729 121.223 -0.104 0.000 2.309 82 L HA 0.805 5.145 4.340 -0.000 0.000 0.282 82 L C -0.042 176.831 176.870 0.004 0.000 1.036 82 L CA -0.752 53.955 54.840 -0.222 0.000 0.806 82 L CB 1.742 43.509 42.059 -0.486 0.000 1.220 82 L HN 0.810 nan 8.230 nan 0.000 0.429 83 S N 0.935 116.700 115.700 0.109 0.000 2.565 83 S HA 0.449 4.919 4.470 -0.000 0.000 0.269 83 S C -0.873 173.886 174.600 0.265 0.000 1.153 83 S CA -0.716 57.573 58.200 0.148 0.000 0.835 83 S CB 1.471 64.702 63.200 0.051 0.000 1.122 83 S HN 0.779 nan 8.310 nan 0.000 0.462 84 N N 1.684 120.502 118.700 0.196 0.000 2.365 84 N HA 0.102 4.841 4.740 -0.000 0.000 0.257 84 N C 0.684 176.262 175.510 0.112 0.000 1.287 84 N CA -0.407 52.817 53.050 0.291 0.000 0.882 84 N CB -0.338 38.393 38.487 0.406 0.000 1.250 84 N HN 0.577 nan 8.380 nan 0.000 0.507 85 N N 0.990 119.537 118.700 -0.254 0.000 2.205 85 N HA -0.250 4.490 4.740 -0.000 0.000 0.186 85 N C 0.927 176.273 175.510 -0.273 0.000 1.015 85 N CA 1.242 53.937 53.050 -0.592 0.000 0.862 85 N CB -0.169 37.611 38.487 -1.178 0.000 0.986 85 N HN 0.478 nan 8.380 nan 0.000 0.429 86 Q N -0.273 119.401 119.800 -0.210 0.000 2.378 86 Q HA -0.002 4.338 4.340 -0.000 0.000 0.205 86 Q C 0.645 176.557 176.000 -0.146 0.000 0.954 86 Q CA 0.841 56.538 55.803 -0.177 0.000 0.901 86 Q CB 0.210 28.829 28.738 -0.198 0.000 0.981 86 Q HN 0.461 nan 8.270 nan 0.000 0.483 87 D N -0.745 119.568 120.400 -0.145 0.000 2.277 87 D HA -0.030 4.610 4.640 -0.000 0.000 0.209 87 D C -0.084 175.869 176.300 -0.578 0.000 0.970 87 D CA 0.900 54.688 54.000 -0.353 0.000 0.874 87 D CB 0.379 40.910 40.800 -0.447 0.000 0.982 87 D HN 0.254 nan 8.370 nan 0.000 0.504 88 Y N 0.821 121.156 120.300 0.059 0.000 2.470 88 Y HA 0.269 4.819 4.550 -0.000 0.000 0.352 88 Y C -2.262 173.677 175.900 0.065 0.000 0.967 88 Y CA -2.246 55.895 58.100 0.069 0.000 1.121 88 Y CB 1.088 39.608 38.460 0.099 0.000 1.149 88 Y HN -0.187 nan 8.280 nan 0.000 0.641 89 P HA 0.036 nan 4.420 nan 0.000 0.263 89 P C 1.085 178.444 177.300 0.098 0.000 1.195 89 P CA 1.595 64.728 63.100 0.056 0.000 0.762 89 P CB 1.143 32.836 31.700 -0.011 0.000 0.799 90 G N 2.808 111.683 108.800 0.124 0.000 2.225 90 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 90 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 90 G C 0.383 175.326 174.900 0.072 0.000 0.988 90 G CA 0.460 45.611 45.100 0.085 0.000 0.625 90 G HN 0.656 nan 8.290 nan 0.000 0.527 91 K N 0.966 121.432 120.400 0.110 0.000 3.306 91 K HA 0.240 4.560 4.320 -0.000 0.000 0.169 91 K C 0.240 176.877 176.600 0.061 0.000 1.110 91 K CA -0.482 55.827 56.287 0.038 0.000 0.783 91 K CB -0.048 32.474 32.500 0.036 0.000 0.958 91 K HN 0.689 nan 8.250 nan 0.000 0.581 92 H N -1.570 117.529 119.070 0.048 0.000 2.693 92 H HA 0.488 5.044 4.556 -0.000 0.000 0.348 92 H C -1.079 174.267 175.328 0.029 0.000 1.222 92 H CA -0.734 55.354 56.048 0.067 0.000 1.270 92 H CB 1.452 31.253 29.762 0.065 0.000 1.798 92 H HN 0.057 nan 8.280 nan 0.000 0.592 93 D N 0.065 120.572 120.400 0.178 0.000 2.299 93 D HA 0.409 5.049 4.640 -0.000 0.000 0.243 93 D C -0.526 175.854 176.300 0.132 0.000 0.982 93 D CA -0.493 53.553 54.000 0.076 0.000 0.924 93 D CB 2.804 43.598 40.800 -0.009 0.000 1.238 93 D HN 0.590 nan 8.370 nan 0.000 0.484 94 E N 0.187 120.414 120.200 0.045 0.000 2.375 94 E HA 0.487 4.837 4.350 -0.000 0.000 0.280 94 E C -1.470 175.113 176.600 -0.027 0.000 0.972 94 E CA -0.580 55.835 56.400 0.024 0.000 0.782 94 E CB 2.131 31.821 29.700 -0.017 0.000 1.229 94 E HN 0.310 nan 8.360 nan 0.000 0.439 95 I N 2.861 123.401 120.570 -0.050 0.000 2.500 95 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 95 I C -1.200 175.021 176.117 0.173 0.000 1.063 95 I CA -0.742 60.558 61.300 -0.001 0.000 1.062 95 I CB 1.675 39.547 38.000 -0.215 0.000 1.223 95 I HN 0.240 nan 8.210 nan 0.000 0.435 96 D N 7.366 127.935 120.400 0.281 0.000 2.362 96 D HA 0.588 5.228 4.640 -0.000 0.000 0.247 96 D C -0.473 176.005 176.300 0.297 0.000 1.050 96 D CA -0.224 53.930 54.000 0.256 0.000 0.839 96 D CB 3.111 43.980 40.800 0.114 0.000 1.283 96 D HN 0.295 nan 8.370 nan 0.000 0.477 97 I N 1.437 122.181 120.570 0.290 0.000 2.389 97 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 97 I C -0.063 176.052 176.117 -0.003 0.000 0.999 97 I CA -0.477 60.888 61.300 0.108 0.000 1.129 97 I CB 1.469 39.590 38.000 0.202 0.000 1.288 97 I HN 0.065 nan 8.210 nan 0.000 0.444 98 E N 5.808 125.907 120.200 -0.169 0.000 2.246 98 E HA 0.431 4.781 4.350 -0.000 0.000 0.266 98 E C -1.489 174.924 176.600 -0.313 0.000 0.880 98 E CA -0.634 55.706 56.400 -0.099 0.000 0.762 98 E CB 2.272 32.027 29.700 0.092 0.000 1.180 98 E HN 0.300 nan 8.360 nan 0.000 0.416 99 F N 3.144 123.129 119.950 0.057 0.000 2.391 99 F HA 0.291 4.818 4.527 -0.000 0.000 0.359 99 F C 0.064 175.921 175.800 0.094 0.000 1.122 99 F CA -0.744 57.287 58.000 0.052 0.000 1.120 99 F CB 0.580 39.531 39.000 -0.081 0.000 1.142 99 F HN 0.176 nan 8.300 nan 0.000 0.483 100 L N 4.351 125.702 121.223 0.214 0.000 2.255 100 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 100 L C 0.905 177.718 176.870 -0.094 0.000 1.046 100 L CA -0.721 54.107 54.840 -0.020 0.000 0.816 100 L CB 0.524 42.531 42.059 -0.086 0.000 1.197 100 L HN 0.752 nan 8.230 nan 0.000 0.427 101 G N 1.737 110.394 108.800 -0.238 0.000 2.750 101 G HA2 0.304 4.264 3.960 -0.000 0.000 0.250 101 G HA3 0.304 4.264 3.960 -0.000 0.000 0.250 101 G C -0.204 174.357 174.900 -0.566 0.000 1.230 101 G CA 0.088 44.856 45.100 -0.552 0.000 0.883 101 G HN 0.531 nan 8.290 nan 0.000 0.573 102 T N -1.462 112.699 114.554 -0.656 0.000 2.821 102 T HA 0.471 4.821 4.350 -0.000 0.000 0.306 102 T C -0.042 174.264 174.700 -0.656 0.000 1.313 102 T CA -0.528 61.238 62.100 -0.556 0.000 1.012 102 T CB 0.977 69.528 68.868 -0.529 0.000 1.298 102 T HN 0.856 nan 8.240 nan 0.000 0.502 103 I N 0.896 121.087 120.570 -0.630 0.000 2.764 103 I HA 0.606 4.776 4.170 -0.000 0.000 0.294 103 I C -2.504 173.340 176.117 -0.455 0.000 1.045 103 I CA -2.504 58.359 61.300 -0.728 0.000 1.340 103 I CB 0.336 37.912 38.000 -0.707 0.000 1.436 103 I HN 0.355 nan 8.210 nan 0.000 0.567 104 P HA 0.099 nan 4.420 nan 0.000 0.264 104 P C 0.712 177.901 177.300 -0.185 0.000 1.183 104 P CA 1.155 64.126 63.100 -0.216 0.000 0.763 104 P CB 0.664 32.277 31.700 -0.145 0.000 0.807 105 G N 1.893 110.602 108.800 -0.151 0.000 2.234 105 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.235 105 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.235 105 G C 0.056 174.873 174.900 -0.138 0.000 0.997 105 G CA -0.205 44.821 45.100 -0.124 0.000 0.623 105 G HN 0.539 nan 8.290 nan 0.000 0.514 106 K N 1.404 121.695 120.400 -0.183 0.000 2.156 106 K HA 0.581 4.901 4.320 -0.000 0.000 0.250 106 K C -2.439 174.037 176.600 -0.208 0.000 0.955 106 K CA -1.740 54.431 56.287 -0.194 0.000 0.855 106 K CB 2.475 34.852 32.500 -0.206 0.000 1.101 106 K HN 0.104 nan 8.250 nan 0.000 0.434 107 P HA 0.123 nan 4.420 nan 0.000 0.279 107 P C -0.922 176.317 177.300 -0.102 0.000 1.252 107 P CA -0.385 62.606 63.100 -0.181 0.000 0.811 107 P CB 0.472 31.977 31.700 -0.325 0.000 1.035 108 Y N -0.146 120.126 120.300 -0.045 0.000 2.550 108 Y HA 0.102 4.652 4.550 0.000 0.000 0.343 108 Y C 1.294 177.309 175.900 0.192 0.000 1.245 108 Y CA 1.216 59.339 58.100 0.039 0.000 1.462 108 Y CB 0.343 38.826 38.460 0.038 0.000 1.340 108 Y HN 0.217 nan 8.280 nan 0.000 0.604 109 T N 4.831 119.579 114.554 0.323 0.000 2.797 109 T HA 0.372 4.722 4.350 -0.000 0.000 0.279 109 T C -0.917 173.878 174.700 0.157 0.000 0.991 109 T CA -0.728 61.502 62.100 0.216 0.000 0.979 109 T CB 0.675 69.598 68.868 0.092 0.000 0.943 109 T HN 0.458 nan 8.240 nan 0.000 0.444 110 L N 3.965 125.231 121.223 0.071 0.000 2.265 110 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 110 L C -0.070 176.742 176.870 -0.097 0.000 1.033 110 L CA -0.539 54.252 54.840 -0.081 0.000 0.814 110 L CB 0.972 43.000 42.059 -0.051 0.000 1.203 110 L HN 0.634 nan 8.230 nan 0.000 0.423 111 Q N 3.688 123.414 119.800 -0.124 0.000 2.271 111 Q HA 0.422 4.762 4.340 -0.000 0.000 0.258 111 Q C -0.825 175.089 176.000 -0.143 0.000 0.936 111 Q CA -0.693 55.065 55.803 -0.076 0.000 0.909 111 Q CB 1.584 30.333 28.738 0.019 0.000 1.253 111 Q HN 0.707 nan 8.270 nan 0.000 0.440 112 T N 1.249 115.671 114.554 -0.220 0.000 2.895 112 T HA 0.637 4.987 4.350 -0.000 0.000 0.283 112 T C -0.463 174.077 174.700 -0.266 0.000 1.014 112 T CA -0.788 61.059 62.100 -0.421 0.000 1.037 112 T CB 1.524 69.724 68.868 -1.115 0.000 1.006 112 T HN 0.586 nan 8.240 nan 0.000 0.468 113 N N 0.319 118.925 118.700 -0.157 0.000 2.591 113 N HA 0.565 5.305 4.740 -0.000 0.000 0.263 113 N C -2.034 173.467 175.510 -0.014 0.000 1.308 113 N CA -0.653 52.340 53.050 -0.095 0.000 0.837 113 N CB 2.405 40.884 38.487 -0.013 0.000 1.548 113 N HN 0.607 nan 8.380 nan 0.000 0.493 114 V N 2.202 122.009 119.914 -0.179 0.000 2.638 114 V HA 0.582 4.702 4.120 -0.000 0.000 0.306 114 V C -1.140 174.815 176.094 -0.232 0.000 1.052 114 V CA -0.582 61.586 62.300 -0.219 0.000 0.885 114 V CB 1.262 32.724 31.823 -0.602 0.000 0.999 114 V HN 0.513 nan 8.190 nan 0.000 0.424 115 F N 4.834 124.650 119.950 -0.224 0.000 2.482 115 F HA 0.751 5.277 4.527 -0.000 0.000 0.331 115 F C -0.237 175.452 175.800 -0.185 0.000 1.115 115 F CA -0.729 57.146 58.000 -0.207 0.000 0.955 115 F CB 1.890 40.752 39.000 -0.230 0.000 1.136 115 F HN 0.243 nan 8.300 nan 0.000 0.452 116 I N 2.985 123.547 120.570 -0.014 0.000 2.439 116 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 116 I C -0.363 175.741 176.117 -0.021 0.000 1.021 116 I CA -0.763 60.531 61.300 -0.011 0.000 1.091 116 I CB 1.558 39.568 38.000 0.017 0.000 1.242 116 I HN 0.529 nan 8.210 nan 0.000 0.439 117 E N 4.922 125.100 120.200 -0.038 0.000 2.228 117 E HA -0.296 4.054 4.350 -0.000 0.000 0.213 117 E C 1.188 177.757 176.600 -0.051 0.000 1.282 117 E CA 0.910 57.278 56.400 -0.053 0.000 0.707 117 E CB -1.232 28.443 29.700 -0.041 0.000 1.150 117 E HN 1.259 nan 8.360 nan 0.000 0.362 118 G N -0.679 108.074 108.800 -0.078 0.000 2.253 118 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.251 118 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.251 118 G C 0.336 175.248 174.900 0.019 0.000 0.998 118 G CA 0.307 45.376 45.100 -0.051 0.000 0.621 118 G HN 0.389 nan 8.290 nan 0.000 0.524 119 S N 1.509 117.174 115.700 -0.059 0.000 2.399 119 S HA 0.609 5.078 4.470 -0.000 0.000 0.301 119 S C 1.066 175.371 174.600 -0.492 0.000 1.093 119 S CA 0.274 58.361 58.200 -0.188 0.000 1.077 119 S CB 1.153 64.282 63.200 -0.117 0.000 0.980 119 S HN 0.986 nan 8.310 nan 0.000 0.494 120 G N 1.117 109.362 108.800 -0.926 0.000 3.434 120 G HA2 0.313 4.273 3.960 -0.000 0.000 0.192 120 G HA3 0.313 4.273 3.960 -0.000 0.000 0.192 120 G C -0.473 173.969 174.900 -0.764 0.000 1.704 120 G CA -0.463 43.721 45.100 -1.528 0.000 0.936 120 G HN 0.575 nan 8.290 nan 0.000 0.623 121 D N -0.633 119.389 120.400 -0.630 0.000 2.837 121 D HA -0.127 4.513 4.640 -0.000 0.000 0.230 121 D C 0.605 176.623 176.300 -0.470 0.000 1.152 121 D CA 0.725 54.508 54.000 -0.362 0.000 0.736 121 D CB -0.665 40.014 40.800 -0.202 0.000 1.084 121 D HN 0.423 nan 8.370 nan 0.000 0.429 122 R N 0.251 120.323 120.500 -0.713 0.000 2.816 122 R HA 0.178 4.518 4.340 -0.000 0.000 0.382 122 R C -0.267 175.576 176.300 -0.762 0.000 1.140 122 R CA -0.445 54.843 56.100 -1.352 0.000 1.050 122 R CB 0.590 30.306 30.300 -0.974 0.000 1.396 122 R HN 0.079 nan 8.270 nan 0.000 0.583 123 E N 1.626 121.655 120.200 -0.284 0.000 2.313 123 E HA 0.185 4.535 4.350 -0.000 0.000 0.276 123 E C -0.306 176.445 176.600 0.252 0.000 1.031 123 E CA 0.127 56.535 56.400 0.014 0.000 0.857 123 E CB 1.150 30.899 29.700 0.082 0.000 1.040 123 E HN 0.104 nan 8.360 nan 0.000 0.408 124 M N 2.934 122.611 119.600 0.129 0.000 2.395 124 M HA 0.476 4.956 4.480 -0.000 0.000 0.307 124 M C -1.379 174.966 176.300 0.075 0.000 1.091 124 M CA -0.561 54.825 55.300 0.142 0.000 0.919 124 M CB 1.403 34.048 32.600 0.074 0.000 1.662 124 M HN 0.448 nan 8.290 nan 0.000 0.440 125 R N 4.986 125.555 120.500 0.115 0.000 2.670 125 R HA 0.786 5.126 4.340 -0.000 0.000 0.289 125 R C -0.918 175.380 176.300 -0.003 0.000 0.965 125 R CA -0.719 55.404 56.100 0.039 0.000 0.899 125 R CB 2.364 32.690 30.300 0.043 0.000 1.173 125 R HN 0.840 nan 8.270 nan 0.000 0.456 126 I N -2.491 118.059 120.570 -0.033 0.000 3.074 126 I HA 0.553 4.723 4.170 -0.000 0.000 0.310 126 I C -0.633 175.427 176.117 -0.095 0.000 1.153 126 I CA -1.133 60.161 61.300 -0.009 0.000 0.993 126 I CB 2.344 40.444 38.000 0.167 0.000 1.237 126 I HN 0.429 nan 8.210 nan 0.000 0.443 127 H N 2.546 121.730 119.070 0.190 0.000 2.570 127 H HA 0.688 5.244 4.556 -0.000 0.000 0.342 127 H C -0.744 174.666 175.328 0.137 0.000 1.245 127 H CA -0.596 55.541 56.048 0.148 0.000 1.318 127 H CB 1.952 31.806 29.762 0.153 0.000 1.694 127 H HN 0.455 nan 8.280 nan 0.000 0.592 128 L N 0.143 121.377 121.223 0.018 0.000 2.322 128 L HA 0.206 4.546 4.340 -0.000 0.000 0.269 128 L C 0.258 176.862 176.870 -0.443 0.000 1.012 128 L CA -0.795 53.671 54.840 -0.623 0.000 0.815 128 L CB 1.500 42.797 42.059 -1.270 0.000 1.295 128 L HN 0.731 nan 8.230 nan 0.000 0.438 129 W N 0.913 121.863 121.300 -0.583 0.000 3.325 129 W HA 0.433 5.093 4.660 0.000 0.000 0.370 129 W C -0.417 176.115 176.519 0.022 0.000 1.169 129 W CA -0.836 56.386 57.345 -0.204 0.000 1.874 129 W CB -0.544 28.802 29.460 -0.189 0.000 1.076 129 W HN 0.197 nan 8.180 nan 0.000 0.684 130 F N -1.779 118.076 119.950 -0.160 0.000 2.779 130 F HA 0.441 4.968 4.527 -0.000 0.000 0.316 130 F C -0.927 174.780 175.800 -0.154 0.000 1.164 130 F CA -2.261 55.657 58.000 -0.136 0.000 0.924 130 F CB 0.718 39.556 39.000 -0.271 0.000 1.348 130 F HN -0.303 nan 8.300 nan 0.000 0.467 131 D N 2.677 123.189 120.400 0.187 0.000 2.339 131 D HA 0.330 4.970 4.640 -0.000 0.000 0.241 131 D C -1.770 174.627 176.300 0.163 0.000 1.183 131 D CA -2.424 51.635 54.000 0.100 0.000 0.859 131 D CB 1.481 42.333 40.800 0.087 0.000 1.067 131 D HN 0.362 nan 8.370 nan 0.000 0.484 132 P HA -0.025 nan 4.420 nan 0.000 0.245 132 P C 0.892 178.106 177.300 -0.143 0.000 1.212 132 P CA 0.501 63.610 63.100 0.014 0.000 0.774 132 P CB 0.115 31.723 31.700 -0.153 0.000 0.999 133 T N -4.773 109.721 114.554 -0.099 0.000 3.037 133 T HA 0.027 4.377 4.350 -0.000 0.000 0.251 133 T C 1.891 176.540 174.700 -0.086 0.000 1.079 133 T CA 0.213 62.242 62.100 -0.117 0.000 1.067 133 T CB -0.293 68.556 68.868 -0.032 0.000 0.948 133 T HN 0.064 nan 8.240 nan 0.000 0.496 134 Q N 0.635 120.421 119.800 -0.024 0.000 2.250 134 Q HA 0.085 4.425 4.340 -0.000 0.000 0.200 134 Q C -0.337 175.645 176.000 -0.030 0.000 0.941 134 Q CA 0.688 56.484 55.803 -0.011 0.000 0.872 134 Q CB 0.428 29.187 28.738 0.035 0.000 0.965 134 Q HN 0.552 nan 8.270 nan 0.000 0.480 135 D N -1.475 118.916 120.400 -0.016 0.000 2.596 135 D HA 0.181 4.821 4.640 -0.000 0.000 0.262 135 D C -1.384 174.873 176.300 -0.071 0.000 1.210 135 D CA -0.573 53.401 54.000 -0.044 0.000 0.873 135 D CB 0.734 41.496 40.800 -0.064 0.000 1.408 135 D HN -0.002 nan 8.370 nan 0.000 0.441 136 Y N 0.558 120.760 120.300 -0.164 0.000 2.359 136 Y HA 0.205 4.755 4.550 0.000 0.000 0.330 136 Y C 0.924 176.588 175.900 -0.393 0.000 1.143 136 Y CA 0.387 58.380 58.100 -0.179 0.000 1.318 136 Y CB 0.671 39.020 38.460 -0.184 0.000 1.234 136 Y HN 0.090 nan 8.280 nan 0.000 0.522 137 H N 1.175 120.170 119.070 -0.124 0.000 2.679 137 H HA 0.189 4.745 4.556 -0.000 0.000 0.367 137 H C -0.924 174.143 175.328 -0.435 0.000 1.162 137 H CA -1.155 54.651 56.048 -0.402 0.000 1.181 137 H CB 2.014 31.346 29.762 -0.715 0.000 1.693 137 H HN 0.593 nan 8.280 nan 0.000 0.538 138 N N 1.165 119.670 118.700 -0.326 0.000 2.520 138 N HA 0.097 4.837 4.740 -0.000 0.000 0.273 138 N C -1.687 173.613 175.510 -0.351 0.000 1.155 138 N CA 0.091 53.018 53.050 -0.205 0.000 0.967 138 N CB 0.434 38.886 38.487 -0.057 0.000 1.092 138 N HN 0.297 nan 8.380 nan 0.000 0.457 139 Y N 1.219 121.625 120.300 0.178 0.000 2.457 139 Y HA 0.711 5.261 4.550 -0.000 0.000 0.343 139 Y C -0.213 175.826 175.900 0.232 0.000 0.994 139 Y CA -1.053 57.213 58.100 0.276 0.000 1.031 139 Y CB 2.094 40.760 38.460 0.344 0.000 1.246 139 Y HN 0.678 nan 8.280 nan 0.000 0.449 140 A N 2.820 125.938 122.820 0.496 0.000 2.574 140 A HA 0.850 5.170 4.320 -0.000 0.000 0.297 140 A C -1.762 176.092 177.584 0.449 0.000 1.062 140 A CA -0.647 51.589 52.037 0.331 0.000 0.686 140 A CB 1.198 20.136 19.000 -0.103 0.000 1.285 140 A HN 0.691 nan 8.150 nan 0.000 0.403 141 I N 1.683 122.474 120.570 0.368 0.000 2.389 141 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 141 I C -1.163 175.177 176.117 0.371 0.000 0.999 141 I CA -0.543 60.926 61.300 0.281 0.000 1.129 141 I CB 1.617 39.745 38.000 0.212 0.000 1.288 141 I HN 0.717 nan 8.210 nan 0.000 0.444 142 Y N 6.922 127.376 120.300 0.257 0.000 2.331 142 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 142 Y C -1.439 174.710 175.900 0.414 0.000 0.992 142 Y CA -0.915 57.417 58.100 0.386 0.000 1.121 142 Y CB 1.367 40.155 38.460 0.546 0.000 1.184 142 Y HN 0.596 nan 8.280 nan 0.000 0.469 143 W N 8.153 129.335 121.300 -0.196 0.000 2.687 143 W HA 0.557 5.217 4.660 0.000 0.000 0.328 143 W C -1.540 174.864 176.519 -0.193 0.000 1.012 143 W CA -0.731 56.547 57.345 -0.113 0.000 1.262 143 W CB 1.174 30.652 29.460 0.030 0.000 1.331 143 W HN 0.743 nan 8.180 nan 0.000 0.433 144 T N 2.441 116.800 114.554 -0.325 0.000 2.888 144 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 144 T C -2.360 172.239 174.700 -0.168 0.000 1.063 144 T CA -2.012 59.860 62.100 -0.380 0.000 1.010 144 T CB 2.247 70.971 68.868 -0.241 0.000 1.214 144 T HN 0.130 nan 8.240 nan 0.000 0.533 145 P HA 0.043 nan 4.420 nan 0.000 0.236 145 P C 1.079 178.314 177.300 -0.107 0.000 1.172 145 P CA 0.674 63.760 63.100 -0.024 0.000 0.759 145 P CB -0.022 31.639 31.700 -0.065 0.000 0.843 146 S N -2.264 113.378 115.700 -0.097 0.000 2.526 146 S HA 0.139 4.609 4.470 -0.000 0.000 0.220 146 S C 0.453 174.965 174.600 -0.147 0.000 1.017 146 S CA -0.364 57.731 58.200 -0.176 0.000 0.930 146 S CB -0.176 62.987 63.200 -0.061 0.000 0.856 146 S HN 0.264 nan 8.310 nan 0.000 0.497 147 E N 0.176 120.459 120.200 0.138 0.000 2.409 147 E HA 0.506 4.856 4.350 -0.000 0.000 0.280 147 E C -1.802 175.163 176.600 0.608 0.000 1.079 147 E CA -1.137 55.487 56.400 0.374 0.000 0.840 147 E CB 0.697 30.575 29.700 0.297 0.000 1.309 147 E HN 0.079 nan 8.360 nan 0.000 0.447 148 I N 1.759 122.692 120.570 0.606 0.000 2.465 148 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 148 I C -0.371 175.927 176.117 0.302 0.000 1.014 148 I CA -0.831 60.703 61.300 0.390 0.000 1.093 148 I CB 1.250 39.392 38.000 0.238 0.000 1.267 148 I HN 0.589 nan 8.210 nan 0.000 0.431 149 I N 5.298 126.011 120.570 0.238 0.000 2.582 149 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 149 I C -1.084 174.982 176.117 -0.084 0.000 1.066 149 I CA -0.542 60.820 61.300 0.104 0.000 1.053 149 I CB 2.292 40.341 38.000 0.082 0.000 1.241 149 I HN 0.241 nan 8.210 nan 0.000 0.421 150 F N 5.038 124.989 119.950 0.002 0.000 2.436 150 F HA 0.587 5.114 4.527 0.000 0.000 0.340 150 F C -0.419 175.359 175.800 -0.036 0.000 1.113 150 F CA -0.451 57.616 58.000 0.112 0.000 1.022 150 F CB 1.199 40.297 39.000 0.164 0.000 1.128 150 F HN 0.134 nan 8.300 nan 0.000 0.466 151 F N 1.645 121.882 119.950 0.478 0.000 2.546 151 F HA 0.716 5.243 4.527 -0.000 0.000 0.320 151 F C -0.661 175.394 175.800 0.426 0.000 1.076 151 F CA -1.213 57.033 58.000 0.410 0.000 0.928 151 F CB 2.023 41.232 39.000 0.349 0.000 1.189 151 F HN -0.026 nan 8.300 nan 0.000 0.465 152 V N 2.002 122.283 119.914 0.611 0.000 2.443 152 V HA 0.250 4.370 4.120 -0.000 0.000 0.293 152 V C -0.816 175.514 176.094 0.393 0.000 1.021 152 V CA -1.134 61.432 62.300 0.445 0.000 0.848 152 V CB 1.306 33.435 31.823 0.510 0.000 0.998 152 V HN 0.822 nan 8.190 nan 0.000 0.424 153 D N 3.882 124.385 120.400 0.170 0.000 2.692 153 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 153 D C 0.708 177.181 176.300 0.288 0.000 1.172 153 D CA 1.373 55.475 54.000 0.169 0.000 0.636 153 D CB -0.559 40.339 40.800 0.163 0.000 1.028 153 D HN 0.937 nan 8.370 nan 0.000 0.419 154 D N -3.032 117.548 120.400 0.299 0.000 2.978 154 D HA -0.208 4.432 4.640 -0.000 0.000 0.205 154 D C 0.213 176.774 176.300 0.434 0.000 1.093 154 D CA 0.937 55.091 54.000 0.258 0.000 1.006 154 D CB -1.040 39.814 40.800 0.090 0.000 1.116 154 D HN 0.337 nan 8.370 nan 0.000 0.419 155 V N 2.379 122.582 119.914 0.481 0.000 2.427 155 V HA 0.206 4.326 4.120 -0.000 0.000 0.268 155 V C -1.758 174.611 176.094 0.459 0.000 1.046 155 V CA -0.926 61.626 62.300 0.419 0.000 0.970 155 V CB 1.100 33.164 31.823 0.402 0.000 1.001 155 V HN -0.084 nan 8.190 nan 0.000 0.476 156 P HA 0.197 nan 4.420 nan 0.000 0.271 156 P C 0.614 177.996 177.300 0.136 0.000 1.216 156 P CA 0.051 63.133 63.100 -0.030 0.000 0.771 156 P CB 0.747 32.373 31.700 -0.124 0.000 0.864 157 I N 0.352 121.029 120.570 0.178 0.000 4.187 157 I HA 0.405 4.575 4.170 -0.000 0.000 0.326 157 I C 0.626 176.856 176.117 0.188 0.000 1.302 157 I CA 0.105 61.547 61.300 0.237 0.000 1.196 157 I CB 0.427 38.622 38.000 0.325 0.000 1.095 157 I HN 0.164 nan 8.210 nan 0.000 0.411 158 R N 1.592 122.219 120.500 0.211 0.000 2.561 158 R HA 0.499 4.839 4.340 -0.000 0.000 0.266 158 R C -1.504 174.995 176.300 0.331 0.000 1.091 158 R CA -0.636 55.623 56.100 0.265 0.000 0.927 158 R CB 1.993 32.446 30.300 0.256 0.000 1.240 158 R HN 0.231 nan 8.270 nan 0.000 0.449 159 R N 3.282 123.954 120.500 0.287 0.000 2.599 159 R HA 0.310 4.650 4.340 -0.000 0.000 0.295 159 R C -1.918 174.612 176.300 0.385 0.000 0.963 159 R CA -0.548 55.733 56.100 0.303 0.000 0.883 159 R CB 1.372 31.791 30.300 0.199 0.000 1.171 159 R HN 0.678 nan 8.270 nan 0.000 0.450 160 Y N 6.870 127.352 120.300 0.304 0.000 2.646 160 Y HA 0.443 4.993 4.550 0.000 0.000 0.334 160 Y C -2.466 173.645 175.900 0.352 0.000 1.004 160 Y CA -2.249 56.048 58.100 0.328 0.000 1.301 160 Y CB 1.375 40.068 38.460 0.388 0.000 1.093 160 Y HN 0.519 nan 8.280 nan 0.000 0.530 161 P HA 0.220 nan 4.420 nan 0.000 0.279 161 P C -0.915 176.310 177.300 -0.124 0.000 1.252 161 P CA -0.635 62.491 63.100 0.044 0.000 0.811 161 P CB 1.358 33.054 31.700 -0.006 0.000 1.035 162 R N 2.254 122.522 120.500 -0.387 0.000 2.343 162 R HA 0.065 4.405 4.340 -0.000 0.000 0.326 162 R C 0.923 177.070 176.300 -0.255 0.000 1.055 162 R CA 0.272 56.006 56.100 -0.610 0.000 0.961 162 R CB 0.075 29.736 30.300 -1.065 0.000 0.978 162 R HN 0.391 nan 8.270 nan 0.000 0.443 163 K N 1.365 121.682 120.400 -0.139 0.000 2.329 163 K HA 0.072 4.392 4.320 -0.000 0.000 0.198 163 K C 0.196 176.773 176.600 -0.038 0.000 1.085 163 K CA 0.568 56.805 56.287 -0.084 0.000 0.961 163 K CB 0.700 33.154 32.500 -0.077 0.000 0.971 163 K HN 0.671 nan 8.250 nan 0.000 0.502 164 S N -0.292 115.412 115.700 0.007 0.000 2.579 164 S HA 0.241 4.711 4.470 -0.000 0.000 0.272 164 S C -0.341 174.318 174.600 0.097 0.000 1.141 164 S CA -0.765 57.458 58.200 0.037 0.000 0.843 164 S CB 1.734 64.960 63.200 0.043 0.000 1.122 164 S HN -0.116 nan 8.310 nan 0.000 0.468 165 D N 1.577 122.031 120.400 0.091 0.000 2.144 165 D HA 0.059 4.699 4.640 -0.000 0.000 0.199 165 D C 2.079 178.470 176.300 0.153 0.000 0.984 165 D CA 1.852 55.932 54.000 0.134 0.000 0.834 165 D CB -0.525 40.329 40.800 0.091 0.000 0.955 165 D HN 0.742 nan 8.370 nan 0.000 0.465 166 A N 0.069 122.957 122.820 0.112 0.000 2.121 166 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 166 A C 1.921 179.583 177.584 0.131 0.000 1.154 166 A CA 1.821 53.917 52.037 0.097 0.000 0.679 166 A CB -0.442 18.598 19.000 0.067 0.000 0.795 166 A HN 0.333 nan 8.150 nan 0.000 0.458 167 T N -5.082 109.587 114.554 0.191 0.000 3.182 167 T HA 0.505 4.855 4.350 -0.000 0.000 0.277 167 T C -0.322 174.647 174.700 0.448 0.000 1.013 167 T CA -0.414 61.841 62.100 0.258 0.000 0.900 167 T CB -0.409 68.591 68.868 0.220 0.000 1.098 167 T HN 0.118 nan 8.240 nan 0.000 0.543 168 F N 2.100 122.184 119.950 0.225 0.000 2.569 168 F HA 0.578 5.105 4.527 0.000 0.000 0.312 168 F C -2.964 172.975 175.800 0.231 0.000 1.109 168 F CA -2.609 55.568 58.000 0.296 0.000 0.919 168 F CB 2.191 41.345 39.000 0.258 0.000 1.211 168 F HN -0.173 nan 8.300 nan 0.000 0.446 169 P HA 0.242 nan 4.420 nan 0.000 0.269 169 P C -0.069 177.388 177.300 0.263 0.000 1.252 169 P CA 0.460 63.502 63.100 -0.097 0.000 0.780 169 P CB 0.375 31.865 31.700 -0.351 0.000 0.829 170 L N 2.754 124.149 121.223 0.288 0.000 3.069 170 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 170 L C 0.939 177.971 176.870 0.270 0.000 1.201 170 L CA 0.029 55.070 54.840 0.335 0.000 1.015 170 L CB 0.177 42.394 42.059 0.263 0.000 1.371 170 L HN 0.236 nan 8.230 nan 0.000 0.574 171 R N 0.116 120.782 120.500 0.276 0.000 2.832 171 R HA 0.512 4.852 4.340 -0.000 0.000 0.271 171 R C -2.521 173.998 176.300 0.365 0.000 0.996 171 R CA -1.872 54.372 56.100 0.241 0.000 0.977 171 R CB 0.927 31.299 30.300 0.119 0.000 1.168 171 R HN -0.247 nan 8.270 nan 0.000 0.482 172 P HA 0.079 nan 4.420 nan 0.000 0.269 172 P C -0.928 176.471 177.300 0.165 0.000 1.209 172 P CA 0.205 63.472 63.100 0.279 0.000 0.776 172 P CB 0.534 32.283 31.700 0.082 0.000 0.876 173 L N 1.734 123.006 121.223 0.082 0.000 2.388 173 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 173 L C -0.641 176.169 176.870 -0.100 0.000 0.998 173 L CA -0.752 54.048 54.840 -0.067 0.000 0.817 173 L CB 1.552 43.358 42.059 -0.421 0.000 1.338 173 L HN 0.386 nan 8.230 nan 0.000 0.414 174 W N 0.861 122.124 121.300 -0.061 0.000 2.509 174 W HA 0.640 5.300 4.660 0.000 0.000 0.351 174 W C -0.434 175.883 176.519 -0.336 0.000 1.107 174 W CA -0.661 56.578 57.345 -0.178 0.000 1.264 174 W CB 0.889 30.117 29.460 -0.386 0.000 1.312 174 W HN -0.023 nan 8.180 nan 0.000 0.608 175 V N 2.121 121.956 119.914 -0.132 0.000 2.509 175 V HA 0.365 4.485 4.120 -0.000 0.000 0.284 175 V C -0.827 174.995 176.094 -0.452 0.000 1.047 175 V CA -0.809 61.324 62.300 -0.278 0.000 0.952 175 V CB -0.008 31.795 31.823 -0.033 0.000 0.988 175 V HN 0.422 nan 8.190 nan 0.000 0.469 176 Y N 1.316 121.226 120.300 -0.651 0.000 2.609 176 Y HA 0.841 5.391 4.550 -0.000 0.000 0.342 176 Y C 0.523 175.811 175.900 -1.019 0.000 1.058 176 Y CA -0.572 57.012 58.100 -0.861 0.000 1.055 176 Y CB 2.595 40.329 38.460 -1.211 0.000 1.292 176 Y HN 0.820 nan 8.280 nan 0.000 0.476 177 G N 0.016 108.107 108.800 -1.181 0.000 2.690 177 G HA2 0.671 4.631 3.960 -0.000 0.000 0.291 177 G HA3 0.671 4.631 3.960 -0.000 0.000 0.291 177 G C -1.536 173.110 174.900 -0.422 0.000 1.403 177 G CA -0.784 43.848 45.100 -0.780 0.000 0.864 177 G HN 0.919 nan 8.290 nan 0.000 0.480 178 S N -1.810 114.001 115.700 0.185 0.000 2.578 178 S HA 0.677 5.147 4.470 -0.000 0.000 0.272 178 S C -1.627 173.293 174.600 0.533 0.000 1.145 178 S CA -0.746 57.656 58.200 0.337 0.000 0.835 178 S CB 1.686 65.170 63.200 0.472 0.000 1.104 178 S HN 1.110 nan 8.310 nan 0.000 0.458 179 V N 3.192 123.389 119.914 0.472 0.000 2.487 179 V HA 0.863 4.983 4.120 -0.000 0.000 0.298 179 V C -0.675 175.775 176.094 0.594 0.000 1.028 179 V CA -0.219 62.367 62.300 0.477 0.000 0.860 179 V CB 1.103 33.153 31.823 0.378 0.000 0.991 179 V HN 0.985 nan 8.190 nan 0.000 0.427 180 W N 2.792 124.246 121.300 0.256 0.000 3.066 180 W HA 0.532 5.192 4.660 0.000 0.000 0.330 180 W C -1.776 174.814 176.519 0.119 0.000 1.253 180 W CA -1.106 56.400 57.345 0.268 0.000 1.187 180 W CB 1.567 31.220 29.460 0.321 0.000 1.434 180 W HN 0.533 nan 8.180 nan 0.000 0.572 181 D N 1.607 122.133 120.400 0.210 0.000 2.380 181 D HA 0.463 5.103 4.640 -0.000 0.000 0.230 181 D C -0.147 176.002 176.300 -0.250 0.000 1.154 181 D CA -0.113 53.854 54.000 -0.054 0.000 0.859 181 D CB 1.009 41.934 40.800 0.208 0.000 1.045 181 D HN 0.511 nan 8.370 nan 0.000 0.495 182 A N 3.237 125.601 122.820 -0.761 0.000 3.041 182 A HA 0.241 4.561 4.320 -0.000 0.000 0.307 182 A C 1.621 178.816 177.584 -0.649 0.000 1.116 182 A CA -0.435 51.041 52.037 -0.936 0.000 1.001 182 A CB 0.060 17.981 19.000 -1.798 0.000 1.112 182 A HN 0.444 nan 8.150 nan 0.000 0.556 183 S N 0.583 116.090 115.700 -0.323 0.000 2.400 183 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 183 S C 2.431 176.938 174.600 -0.155 0.000 1.025 183 S CA 1.934 60.003 58.200 -0.220 0.000 0.993 183 S CB -0.200 62.951 63.200 -0.081 0.000 0.808 183 S HN 1.025 nan 8.310 nan 0.000 0.478 184 S N 1.008 116.671 115.700 -0.062 0.000 2.419 184 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 184 S C 1.465 176.138 174.600 0.122 0.000 1.019 184 S CA 1.246 59.484 58.200 0.063 0.000 0.982 184 S CB -0.547 62.758 63.200 0.175 0.000 0.789 184 S HN 0.951 nan 8.310 nan 0.000 0.490 185 W N -0.970 120.276 121.300 -0.089 0.000 1.952 185 W HA 0.621 5.281 4.660 0.000 0.000 0.236 185 W C 1.519 177.962 176.519 -0.128 0.000 0.880 185 W CA 0.010 57.296 57.345 -0.099 0.000 1.095 185 W CB -0.271 29.146 29.460 -0.071 0.000 0.933 185 W HN 0.271 nan 8.180 nan 0.000 0.553 186 A N 2.370 124.717 122.820 -0.789 0.000 1.877 186 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 186 A C 1.083 178.445 177.584 -0.370 0.000 1.186 186 A CA 2.051 53.555 52.037 -0.888 0.000 0.620 186 A CB -1.155 17.253 19.000 -0.987 0.000 0.822 186 A HN 0.107 nan 8.150 nan 0.000 0.443 187 T N 1.023 115.410 114.554 -0.279 0.000 2.801 187 T HA 0.440 4.790 4.350 -0.000 0.000 0.306 187 T C -0.579 174.063 174.700 -0.098 0.000 1.020 187 T CA -0.236 61.763 62.100 -0.167 0.000 0.948 187 T CB 0.629 69.394 68.868 -0.171 0.000 0.962 187 T HN 0.484 nan 8.240 nan 0.000 0.465 188 E N 2.541 122.705 120.200 -0.060 0.000 2.228 188 E HA -0.276 4.074 4.350 -0.000 0.000 0.213 188 E C 0.283 176.825 176.600 -0.096 0.000 1.282 188 E CA 0.031 56.392 56.400 -0.066 0.000 0.707 188 E CB -1.171 28.490 29.700 -0.066 0.000 1.150 188 E HN 0.780 nan 8.360 nan 0.000 0.362 189 N N -0.970 117.704 118.700 -0.043 0.000 2.708 189 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 189 N C 0.640 176.138 175.510 -0.020 0.000 1.097 189 N CA 2.582 55.633 53.050 0.002 0.000 0.710 189 N CB -1.197 37.277 38.487 -0.022 0.000 1.032 189 N HN 0.962 nan 8.380 nan 0.000 0.551 190 G N -1.066 107.691 108.800 -0.073 0.000 2.157 190 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.239 190 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.239 190 G C 0.745 175.550 174.900 -0.159 0.000 0.982 190 G CA 0.902 45.947 45.100 -0.092 0.000 0.650 190 G HN 0.654 nan 8.290 nan 0.000 0.527 191 K N -0.723 119.510 120.400 -0.277 0.000 2.103 191 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 191 K C 0.223 176.460 176.600 -0.606 0.000 1.048 191 K CA 1.169 57.142 56.287 -0.523 0.000 0.930 191 K CB -0.096 31.925 32.500 -0.798 0.000 0.716 191 K HN 0.539 nan 8.250 nan 0.000 0.444 192 Y N 0.299 120.556 120.300 -0.071 0.000 2.391 192 Y HA 0.374 4.924 4.550 -0.000 0.000 0.341 192 Y C -0.329 175.518 175.900 -0.089 0.000 0.965 192 Y CA -1.266 56.793 58.100 -0.067 0.000 1.067 192 Y CB 1.989 40.375 38.460 -0.122 0.000 1.199 192 Y HN -0.275 nan 8.280 nan 0.000 0.450 193 K N 1.274 121.752 120.400 0.129 0.000 2.306 193 K HA 0.803 5.123 4.320 -0.000 0.000 0.236 193 K C -0.628 176.025 176.600 0.088 0.000 1.013 193 K CA -1.304 55.008 56.287 0.041 0.000 0.857 193 K CB 1.865 34.390 32.500 0.042 0.000 1.214 193 K HN 0.740 nan 8.250 nan 0.000 0.449 194 A N 1.321 124.125 122.820 -0.027 0.000 2.540 194 A HA 0.003 4.323 4.320 -0.000 0.000 0.239 194 A C -0.405 177.172 177.584 -0.012 0.000 1.061 194 A CA 0.530 52.490 52.037 -0.128 0.000 0.758 194 A CB -0.092 18.712 19.000 -0.327 0.000 0.991 194 A HN 0.621 nan 8.150 nan 0.000 0.502 195 D N 1.692 122.090 120.400 -0.002 0.000 2.469 195 D HA 0.330 4.970 4.640 -0.000 0.000 0.251 195 D C -0.417 175.939 176.300 0.094 0.000 1.173 195 D CA -0.322 53.673 54.000 -0.008 0.000 0.882 195 D CB 0.397 41.034 40.800 -0.272 0.000 1.129 195 D HN 0.440 nan 8.370 nan 0.000 0.549 196 Y N 2.027 122.434 120.300 0.179 0.000 2.578 196 Y HA 0.119 4.669 4.550 -0.000 0.000 0.297 196 Y C 2.200 178.089 175.900 -0.018 0.000 1.176 196 Y CA 0.215 58.440 58.100 0.208 0.000 1.315 196 Y CB 0.167 38.732 38.460 0.175 0.000 1.031 196 Y HN 0.259 nan 8.280 nan 0.000 0.524 197 R N -0.935 119.494 120.500 -0.118 0.000 2.241 197 R HA -0.143 4.197 4.340 -0.000 0.000 0.224 197 R C 0.374 176.365 176.300 -0.515 0.000 1.101 197 R CA 1.201 57.068 56.100 -0.389 0.000 0.995 197 R CB -0.185 29.742 30.300 -0.622 0.000 0.870 197 R HN 0.471 nan 8.270 nan 0.000 0.463 198 Y N 0.769 121.026 120.300 -0.072 0.000 2.524 198 Y HA 0.079 4.629 4.550 0.000 0.000 0.266 198 Y C 0.645 176.230 175.900 -0.525 0.000 1.180 198 Y CA -0.795 57.209 58.100 -0.159 0.000 1.244 198 Y CB 0.085 38.558 38.460 0.021 0.000 1.125 198 Y HN 0.090 nan 8.280 nan 0.000 0.524 199 Q N 2.064 121.608 119.800 -0.427 0.000 2.421 199 Q HA 0.264 4.604 4.340 -0.000 0.000 0.255 199 Q C -2.447 173.340 176.000 -0.355 0.000 1.013 199 Q CA -1.864 53.571 55.803 -0.614 0.000 0.895 199 Q CB 0.148 28.864 28.738 -0.037 0.000 1.271 199 Q HN 0.034 nan 8.270 nan 0.000 0.460 200 P HA 0.237 nan 4.420 nan 0.000 0.278 200 P C -1.328 175.678 177.300 -0.490 0.000 1.258 200 P CA -0.414 62.512 63.100 -0.290 0.000 0.811 200 P CB 0.440 32.044 31.700 -0.159 0.000 1.063 201 F N -0.344 119.714 119.950 0.179 0.000 2.375 201 F HA 0.328 4.855 4.527 -0.000 0.000 0.361 201 F C 0.227 176.145 175.800 0.197 0.000 1.117 201 F CA -0.845 57.244 58.000 0.148 0.000 1.037 201 F CB 1.265 40.338 39.000 0.123 0.000 1.192 201 F HN -0.111 nan 8.300 nan 0.000 0.452 202 V N 2.442 122.512 119.914 0.260 0.000 2.483 202 V HA 0.818 4.938 4.120 -0.000 0.000 0.295 202 V C 0.357 176.559 176.094 0.181 0.000 1.035 202 V CA -0.768 61.671 62.300 0.232 0.000 0.896 202 V CB 1.602 33.478 31.823 0.089 0.000 0.986 202 V HN 0.877 nan 8.190 nan 0.000 0.447 203 G N 3.130 112.068 108.800 0.230 0.000 2.452 203 G HA2 0.708 4.668 3.960 -0.000 0.000 0.324 203 G HA3 0.708 4.668 3.960 -0.000 0.000 0.324 203 G C -1.025 173.971 174.900 0.161 0.000 1.214 203 G CA -0.706 44.477 45.100 0.139 0.000 0.947 203 G HN 0.623 nan 8.290 nan 0.000 0.478 204 K N 1.086 121.443 120.400 -0.071 0.000 2.471 204 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 204 K C -1.763 174.868 176.600 0.052 0.000 0.938 204 K CA -0.610 55.723 56.287 0.077 0.000 0.796 204 K CB 2.331 34.821 32.500 -0.017 0.000 1.161 204 K HN 0.518 nan 8.250 nan 0.000 0.425 205 Y N 1.179 121.581 120.300 0.171 0.000 2.442 205 Y HA 0.343 4.893 4.550 -0.000 0.000 0.344 205 Y C 0.018 175.790 175.900 -0.213 0.000 0.976 205 Y CA -0.944 57.166 58.100 0.015 0.000 1.040 205 Y CB 2.124 40.618 38.460 0.058 0.000 1.228 205 Y HN 0.650 nan 8.280 nan 0.000 0.451 206 E N -0.418 119.548 120.200 -0.391 0.000 2.449 206 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 206 E C -1.562 174.683 176.600 -0.592 0.000 1.059 206 E CA -1.070 55.026 56.400 -0.506 0.000 0.854 206 E CB 1.567 31.069 29.700 -0.331 0.000 1.465 206 E HN 0.425 nan 8.360 nan 0.000 0.462 207 D N 0.146 120.363 120.400 -0.305 0.000 2.737 207 D HA -0.166 4.474 4.640 -0.000 0.000 0.238 207 D C -1.020 175.217 176.300 -0.104 0.000 1.157 207 D CA 0.957 54.870 54.000 -0.145 0.000 0.694 207 D CB -1.505 39.199 40.800 -0.160 0.000 1.021 207 D HN 0.278 nan 8.370 nan 0.000 0.420 208 F N 0.515 120.552 119.950 0.145 0.000 2.529 208 F HA 0.185 4.712 4.527 -0.000 0.000 0.365 208 F C 1.543 177.485 175.800 0.237 0.000 1.102 208 F CA 0.244 58.390 58.000 0.243 0.000 1.271 208 F CB 0.636 39.853 39.000 0.361 0.000 1.120 208 F HN -0.279 nan 8.300 nan 0.000 0.579 209 K N 3.693 124.366 120.400 0.455 0.000 2.376 209 K HA 0.602 4.922 4.320 -0.000 0.000 0.257 209 K C -1.076 175.747 176.600 0.372 0.000 0.939 209 K CA -0.434 56.074 56.287 0.368 0.000 0.809 209 K CB 1.508 34.248 32.500 0.400 0.000 1.121 209 K HN 0.537 nan 8.250 nan 0.000 0.425 210 L N 2.698 124.055 121.223 0.223 0.000 2.480 210 L HA 0.336 4.676 4.340 -0.000 0.000 0.253 210 L C 0.236 177.096 176.870 -0.016 0.000 1.324 210 L CA -0.643 54.230 54.840 0.055 0.000 0.916 210 L CB 1.624 43.735 42.059 0.086 0.000 1.160 210 L HN 0.801 nan 8.230 nan 0.000 0.503 211 G N 0.594 109.385 108.800 -0.017 0.000 3.209 211 G HA2 0.461 4.421 3.960 -0.000 0.000 0.274 211 G HA3 0.461 4.421 3.960 -0.000 0.000 0.274 211 G C -0.075 174.772 174.900 -0.088 0.000 0.850 211 G CA 0.096 45.184 45.100 -0.020 0.000 1.907 211 G HN 0.414 nan 8.290 nan 0.000 0.591 212 S N -0.824 114.819 115.700 -0.097 0.000 2.651 212 S HA 0.565 5.035 4.470 -0.000 0.000 0.279 212 S C -0.945 173.726 174.600 0.117 0.000 1.148 212 S CA -0.552 57.579 58.200 -0.115 0.000 0.837 212 S CB 1.955 64.864 63.200 -0.485 0.000 1.138 212 S HN 0.380 nan 8.310 nan 0.000 0.478 213 c N 2.877 121.603 118.600 0.209 0.000 2.321 213 c HA 0.636 5.206 4.570 -0.000 0.000 0.323 213 c C 1.025 175.258 174.090 0.239 0.000 1.191 213 c CA -0.907 55.523 56.329 0.168 0.000 1.455 213 c CB -0.110 42.438 42.510 0.062 0.000 2.083 213 c HN 1.011 nan 8.230 nan 0.000 0.442 214 T N 0.226 114.839 114.554 0.098 0.000 2.795 214 T HA 0.181 4.531 4.350 -0.000 0.000 0.314 214 T C 1.334 175.967 174.700 -0.112 0.000 1.069 214 T CA -0.297 61.695 62.100 -0.180 0.000 1.071 214 T CB 0.608 69.295 68.868 -0.302 0.000 0.988 214 T HN 0.370 nan 8.240 nan 0.000 0.543 215 V N 1.690 121.495 119.914 -0.182 0.000 2.469 215 V HA -0.118 4.002 4.120 -0.000 0.000 0.251 215 V C 2.584 178.623 176.094 -0.092 0.000 1.064 215 V CA 2.090 64.321 62.300 -0.115 0.000 1.066 215 V CB -1.103 30.634 31.823 -0.143 0.000 0.667 215 V HN 0.875 nan 8.190 nan 0.000 0.461 216 E N 0.516 120.647 120.200 -0.115 0.000 2.358 216 E HA 0.195 4.545 4.350 -0.000 0.000 0.195 216 E C 1.109 177.676 176.600 -0.056 0.000 1.010 216 E CA 0.560 56.912 56.400 -0.081 0.000 0.856 216 E CB -0.375 29.270 29.700 -0.092 0.000 0.795 216 E HN 0.638 nan 8.360 nan 0.000 0.504 217 A N 1.236 124.025 122.820 -0.052 0.000 2.507 217 A HA 0.388 4.708 4.320 -0.000 0.000 0.235 217 A C 0.607 178.178 177.584 -0.021 0.000 1.070 217 A CA 0.225 52.246 52.037 -0.028 0.000 0.768 217 A CB 0.007 19.001 19.000 -0.009 0.000 1.011 217 A HN 0.256 nan 8.150 nan 0.000 0.502 218 A N 1.314 124.126 122.820 -0.014 0.000 2.483 218 A HA 0.404 4.724 4.320 -0.000 0.000 0.238 218 A C 1.379 178.958 177.584 -0.009 0.000 1.070 218 A CA 0.321 52.351 52.037 -0.011 0.000 0.770 218 A CB -0.182 18.813 19.000 -0.008 0.000 1.008 218 A HN 1.585 nan 8.150 nan 0.000 0.497 219 S N 1.100 116.794 115.700 -0.009 0.000 2.547 219 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 219 S C 1.695 176.291 174.600 -0.007 0.000 0.980 219 S CA 1.009 59.203 58.200 -0.009 0.000 0.941 219 S CB -0.458 62.737 63.200 -0.009 0.000 0.763 219 S HN 1.198 nan 8.310 nan 0.000 0.532 220 S N 0.323 116.020 115.700 -0.005 0.000 2.489 220 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 220 S C 1.017 175.616 174.600 -0.001 0.000 0.995 220 S CA -0.049 58.149 58.200 -0.003 0.000 0.934 220 S CB -1.043 62.156 63.200 -0.002 0.000 0.771 220 S HN 0.593 nan 8.310 nan 0.000 0.522 221 c N 3.609 122.208 118.600 -0.001 0.000 2.611 221 c HA 0.316 4.886 4.570 -0.000 0.000 0.416 221 c C -0.055 174.038 174.090 0.005 0.000 1.366 221 c CA -0.385 55.947 56.329 0.005 0.000 1.761 221 c CB -1.285 41.230 42.510 0.008 0.000 2.619 221 c HN 0.547 nan 8.230 nan 0.000 0.606 222 N N 6.031 124.738 118.700 0.012 0.000 2.284 222 N HA 0.562 5.301 4.740 -0.000 0.000 0.300 222 N C -2.574 172.954 175.510 0.029 0.000 1.047 222 N CA -0.810 52.251 53.050 0.018 0.000 0.821 222 N CB 1.954 40.454 38.487 0.022 0.000 1.337 222 N HN 0.561 nan 8.380 nan 0.000 0.482 223 P HA 0.126 nan 4.420 nan 0.000 0.272 223 P C -0.456 176.912 177.300 0.114 0.000 1.230 223 P CA -0.398 62.741 63.100 0.066 0.000 0.788 223 P CB 0.338 32.072 31.700 0.057 0.000 0.949 224 A N 1.710 124.597 122.820 0.113 0.000 2.586 224 A HA 0.231 4.551 4.320 -0.000 0.000 0.231 224 A C 0.835 178.504 177.584 0.142 0.000 1.055 224 A CA 0.334 52.417 52.037 0.076 0.000 0.756 224 A CB -0.660 18.333 19.000 -0.012 0.000 0.988 224 A HN 0.602 nan 8.150 nan 0.000 0.509 225 S N 1.072 116.799 115.700 0.045 0.000 2.586 225 S HA 0.358 4.828 4.470 -0.000 0.000 0.274 225 S C 0.276 174.847 174.600 -0.049 0.000 1.281 225 S CA -0.253 57.960 58.200 0.022 0.000 1.035 225 S CB 1.283 64.475 63.200 -0.015 0.000 0.962 225 S HN 0.940 nan 8.310 nan 0.000 0.512 226 V N 3.053 122.885 119.914 -0.136 0.000 3.578 226 V HA 0.386 4.506 4.120 -0.000 0.000 0.290 226 V C 0.431 176.546 176.094 0.035 0.000 1.376 226 V CA 0.584 62.809 62.300 -0.126 0.000 1.083 226 V CB 0.041 31.588 31.823 -0.460 0.000 0.911 226 V HN 0.906 nan 8.190 nan 0.000 0.433 227 S N -0.485 115.101 115.700 -0.190 0.000 2.542 227 S HA 0.452 4.922 4.470 -0.000 0.000 0.276 227 S C -2.644 171.507 174.600 -0.748 0.000 1.148 227 S CA -0.578 57.302 58.200 -0.533 0.000 0.886 227 S CB 2.144 65.231 63.200 -0.188 0.000 1.109 227 S HN 0.035 nan 8.310 nan 0.000 0.458 228 P HA 0.154 nan 4.420 nan 0.000 0.242 228 P C -0.147 176.709 177.300 -0.740 0.000 1.197 228 P CA 0.715 63.248 63.100 -0.946 0.000 0.765 228 P CB -0.316 30.720 31.700 -1.108 0.000 0.936 229 Y N -1.889 118.300 120.300 -0.185 0.000 2.636 229 Y HA 0.420 4.969 4.550 -0.000 0.000 0.260 229 Y C 2.000 177.863 175.900 -0.062 0.000 1.177 229 Y CA -0.086 57.953 58.100 -0.100 0.000 1.209 229 Y CB -0.034 38.377 38.460 -0.083 0.000 1.166 229 Y HN -0.005 nan 8.280 nan 0.000 0.531 230 G N 1.015 109.814 108.800 -0.002 0.000 2.779 230 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.230 230 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.230 230 G C 0.358 175.294 174.900 0.060 0.000 1.243 230 G CA 0.780 45.898 45.100 0.029 0.000 0.769 230 G HN 0.484 nan 8.290 nan 0.000 0.516 231 Q N 0.129 119.981 119.800 0.087 0.000 2.359 231 Q HA 0.784 5.124 4.340 -0.000 0.000 0.275 231 Q C 0.072 176.140 176.000 0.114 0.000 1.082 231 Q CA -1.259 54.603 55.803 0.099 0.000 0.849 231 Q CB 1.613 30.402 28.738 0.086 0.000 1.377 231 Q HN 0.354 nan 8.270 nan 0.000 0.452 232 L N 2.876 124.170 121.223 0.118 0.000 2.601 232 L HA -0.009 4.331 4.340 -0.000 0.000 0.277 232 L C 0.653 177.598 176.870 0.126 0.000 1.219 232 L CA 0.038 54.955 54.840 0.129 0.000 0.915 232 L CB 0.168 42.301 42.059 0.123 0.000 1.160 232 L HN 0.868 nan 8.230 nan 0.000 0.494 233 S N 2.402 118.198 115.700 0.160 0.000 2.606 233 S HA -0.020 4.450 4.470 -0.000 0.000 0.257 233 S C 0.825 175.466 174.600 0.069 0.000 1.327 233 S CA -0.234 58.051 58.200 0.143 0.000 0.984 233 S CB 1.073 64.416 63.200 0.238 0.000 0.941 233 S HN 0.758 nan 8.310 nan 0.000 0.576 234 Q N 0.147 119.957 119.800 0.016 0.000 2.096 234 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 234 Q C 2.182 178.200 176.000 0.030 0.000 0.982 234 Q CA 1.736 57.545 55.803 0.010 0.000 0.850 234 Q CB -0.276 28.448 28.738 -0.023 0.000 0.901 234 Q HN 0.862 nan 8.270 nan 0.000 0.422 235 Q N -0.348 119.476 119.800 0.040 0.000 2.123 235 Q HA -0.169 4.171 4.340 -0.000 0.000 0.199 235 Q C 2.138 178.166 176.000 0.047 0.000 0.966 235 Q CA 1.309 57.134 55.803 0.036 0.000 0.845 235 Q CB 0.107 28.867 28.738 0.038 0.000 0.907 235 Q HN 0.512 nan 8.270 nan 0.000 0.439 236 Q N -0.341 119.505 119.800 0.077 0.000 2.046 236 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 236 Q C 2.209 178.267 176.000 0.095 0.000 0.975 236 Q CA 1.360 57.224 55.803 0.103 0.000 0.836 236 Q CB 0.085 28.911 28.738 0.148 0.000 0.896 236 Q HN 0.194 nan 8.270 nan 0.000 0.428 237 V N 0.908 120.872 119.914 0.084 0.000 2.343 237 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 237 V C 2.246 178.386 176.094 0.078 0.000 1.051 237 V CA 1.824 64.171 62.300 0.078 0.000 1.036 237 V CB -0.952 30.909 31.823 0.064 0.000 0.654 237 V HN 0.402 nan 8.190 nan 0.000 0.451 238 A N -0.008 122.851 122.820 0.065 0.000 1.902 238 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 238 A C 2.429 180.069 177.584 0.093 0.000 1.181 238 A CA 2.131 54.210 52.037 0.071 0.000 0.623 238 A CB -0.783 18.242 19.000 0.040 0.000 0.818 238 A HN 0.571 nan 8.150 nan 0.000 0.443 239 A N -0.632 122.223 122.820 0.058 0.000 1.902 239 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 239 A C 2.292 179.957 177.584 0.134 0.000 1.181 239 A CA 1.967 54.031 52.037 0.045 0.000 0.623 239 A CB -0.544 18.460 19.000 0.007 0.000 0.818 239 A HN 0.638 nan 8.150 nan 0.000 0.443 240 M N -0.444 119.232 119.600 0.127 0.000 2.117 240 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 240 M C 1.897 178.284 176.300 0.146 0.000 1.065 240 M CA 2.182 57.565 55.300 0.138 0.000 1.114 240 M CB -0.250 32.418 32.600 0.114 0.000 1.361 240 M HN 0.531 nan 8.290 nan 0.000 0.408 241 E N -0.849 119.433 120.200 0.137 0.000 2.110 241 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 241 E C 1.549 178.241 176.600 0.153 0.000 0.988 241 E CA 1.636 58.107 56.400 0.119 0.000 0.804 241 E CB -0.357 29.402 29.700 0.099 0.000 0.745 241 E HN 0.747 nan 8.360 nan 0.000 0.458 242 W N 1.003 122.304 121.300 0.002 0.000 2.358 242 W HA -0.226 4.434 4.660 -0.000 0.000 0.303 242 W C 1.975 178.515 176.519 0.036 0.000 1.208 242 W CA 1.242 58.588 57.345 0.002 0.000 1.274 242 W CB -0.160 29.278 29.460 -0.036 0.000 1.138 242 W HN -0.183 nan 8.180 nan 0.000 0.515 243 V N 0.627 120.683 119.914 0.237 0.000 2.343 243 V HA -0.338 3.781 4.120 -0.000 0.000 0.247 243 V C 2.219 178.374 176.094 0.101 0.000 1.051 243 V CA 2.386 64.761 62.300 0.125 0.000 1.036 243 V CB -0.924 30.990 31.823 0.150 0.000 0.654 243 V HN 0.275 nan 8.190 nan 0.000 0.451 244 Q N -0.513 119.333 119.800 0.076 0.000 2.123 244 Q HA -0.168 4.172 4.340 -0.000 0.000 0.199 244 Q C 2.383 178.368 176.000 -0.025 0.000 0.966 244 Q CA 1.179 57.008 55.803 0.042 0.000 0.845 244 Q CB -0.151 28.615 28.738 0.046 0.000 0.907 244 Q HN 0.540 nan 8.270 nan 0.000 0.439 245 K N 0.494 120.855 120.400 -0.065 0.000 2.097 245 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 245 K C 1.164 177.635 176.600 -0.215 0.000 1.050 245 K CA 1.156 57.368 56.287 -0.124 0.000 0.938 245 K CB 0.234 32.659 32.500 -0.124 0.000 0.718 245 K HN 0.160 nan 8.250 nan 0.000 0.442 246 N N -1.317 117.185 118.700 -0.329 0.000 2.273 246 N HA 0.024 4.764 4.740 -0.000 0.000 0.192 246 N C 0.427 175.530 175.510 -0.678 0.000 1.132 246 N CA 0.466 53.189 53.050 -0.544 0.000 0.887 246 N CB 0.585 38.536 38.487 -0.894 0.000 1.048 246 N HN 0.191 nan 8.380 nan 0.000 0.490 247 Y N -0.011 120.191 120.300 -0.162 0.000 2.448 247 Y HA 0.361 4.911 4.550 -0.000 0.000 0.257 247 Y C 0.706 176.609 175.900 0.005 0.000 1.089 247 Y CA -0.423 57.673 58.100 -0.006 0.000 1.245 247 Y CB 0.659 39.203 38.460 0.140 0.000 1.282 247 Y HN -0.115 nan 8.280 nan 0.000 0.529 248 M N 1.608 121.256 119.600 0.079 0.000 2.217 248 M HA 0.173 4.653 4.480 -0.000 0.000 0.352 248 M C 0.844 177.138 176.300 -0.009 0.000 1.376 248 M CA 0.069 55.393 55.300 0.039 0.000 1.107 248 M CB 0.864 33.476 32.600 0.020 0.000 1.723 248 M HN 0.172 nan 8.290 nan 0.000 0.461 249 V N 3.599 123.500 119.914 -0.020 0.000 3.645 249 V HA 0.325 4.445 4.120 -0.000 0.000 0.275 249 V C -0.523 175.630 176.094 0.098 0.000 1.356 249 V CA 0.000 62.296 62.300 -0.006 0.000 1.051 249 V CB -0.255 31.510 31.823 -0.096 0.000 0.828 249 V HN 0.850 nan 8.190 nan 0.000 0.441 250 Y N 1.301 121.579 120.300 -0.038 0.000 2.442 250 Y HA 0.711 5.261 4.550 0.000 0.000 0.330 250 Y C -1.460 174.449 175.900 0.015 0.000 1.100 250 Y CA -1.160 56.935 58.100 -0.007 0.000 1.034 250 Y CB 1.744 40.204 38.460 -0.000 0.000 1.285 250 Y HN 0.206 nan 8.280 nan 0.000 0.440 251 N N 3.987 122.248 118.700 -0.732 0.000 2.430 251 N HA 0.147 4.887 4.740 -0.000 0.000 0.290 251 N C 0.086 175.141 175.510 -0.758 0.000 1.063 251 N CA -0.681 52.066 53.050 -0.506 0.000 0.883 251 N CB 0.725 39.036 38.487 -0.294 0.000 1.465 251 N HN 0.630 nan 8.380 nan 0.000 0.493 252 Y N 1.360 121.364 120.300 -0.493 0.000 2.193 252 Y HA -0.148 4.402 4.550 -0.000 0.000 0.285 252 Y C 1.721 177.537 175.900 -0.140 0.000 1.166 252 Y CA 1.053 59.035 58.100 -0.197 0.000 1.181 252 Y CB -1.105 37.396 38.460 0.068 0.000 0.976 252 Y HN 0.454 nan 8.280 nan 0.000 0.520 253 c N 1.074 119.128 118.600 -0.910 0.000 2.432 253 c HA -0.104 4.466 4.570 -0.000 0.000 0.282 253 c C 1.561 175.181 174.090 -0.783 0.000 1.388 253 c CA 1.124 56.892 56.329 -0.935 0.000 1.777 253 c CB -0.894 41.095 42.510 -0.868 0.000 1.882 253 c HN 0.608 nan 8.230 nan 0.000 0.520 254 D N -0.301 119.823 120.400 -0.460 0.000 2.398 254 D HA 0.056 4.696 4.640 -0.000 0.000 0.210 254 D C 0.088 176.322 176.300 -0.111 0.000 1.094 254 D CA 0.409 54.247 54.000 -0.271 0.000 0.839 254 D CB -0.246 40.411 40.800 -0.238 0.000 0.963 254 D HN 0.424 nan 8.370 nan 0.000 0.506 255 D N 2.051 122.427 120.400 -0.041 0.000 2.336 255 D HA 0.047 4.687 4.640 -0.000 0.000 0.249 255 D C -1.375 175.026 176.300 0.168 0.000 1.213 255 D CA -1.939 52.111 54.000 0.084 0.000 0.870 255 D CB 1.818 42.721 40.800 0.171 0.000 1.076 255 D HN -0.049 nan 8.370 nan 0.000 0.483 256 P HA -0.109 nan 4.420 nan 0.000 0.228 256 P C 0.987 178.280 177.300 -0.011 0.000 1.151 256 P CA 0.887 64.017 63.100 0.050 0.000 0.770 256 P CB -0.050 31.671 31.700 0.034 0.000 0.786 257 T N -4.213 110.352 114.554 0.019 0.000 3.100 257 T HA 0.107 4.457 4.350 -0.000 0.000 0.253 257 T C 1.000 175.683 174.700 -0.028 0.000 1.118 257 T CA -0.115 61.985 62.100 -0.001 0.000 1.058 257 T CB -0.162 68.724 68.868 0.029 0.000 0.953 257 T HN -0.097 nan 8.240 nan 0.000 0.515 258 R N 2.240 122.711 120.500 -0.048 0.000 2.428 258 R HA 0.387 4.727 4.340 -0.000 0.000 0.294 258 R C -0.997 175.084 176.300 -0.365 0.000 1.000 258 R CA -0.684 55.368 56.100 -0.081 0.000 0.960 258 R CB 1.020 31.390 30.300 0.117 0.000 1.076 258 R HN 0.217 nan 8.270 nan 0.000 0.475 259 D N 2.062 122.330 120.400 -0.220 0.000 2.393 259 D HA 0.050 4.690 4.640 -0.000 0.000 0.232 259 D C 0.680 176.890 176.300 -0.151 0.000 1.192 259 D CA -0.129 53.731 54.000 -0.233 0.000 0.882 259 D CB 0.400 41.139 40.800 -0.102 0.000 1.038 259 D HN 0.362 nan 8.370 nan 0.000 0.499 260 H N 2.151 121.229 119.070 0.014 0.000 2.521 260 H HA -0.043 4.513 4.556 -0.000 0.000 0.286 260 H C 1.524 176.864 175.328 0.021 0.000 1.034 260 H CA 0.711 56.768 56.048 0.015 0.000 1.278 260 H CB -0.219 29.527 29.762 -0.025 0.000 1.386 260 H HN 0.377 nan 8.280 nan 0.000 0.567 261 T N 1.429 116.029 114.554 0.076 0.000 2.803 261 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 261 T C 2.216 176.948 174.700 0.052 0.000 1.052 261 T CA 0.761 62.891 62.100 0.051 0.000 1.136 261 T CB -0.186 68.692 68.868 0.016 0.000 0.864 261 T HN 0.291 nan 8.240 nan 0.000 0.467 262 L N 1.224 122.477 121.223 0.050 0.000 2.478 262 L HA 0.057 4.397 4.340 -0.000 0.000 0.223 262 L C 1.200 178.115 176.870 0.076 0.000 1.140 262 L CA 0.699 55.566 54.840 0.045 0.000 0.842 262 L CB -0.492 41.580 42.059 0.022 0.000 0.953 262 L HN 0.315 nan 8.230 nan 0.000 0.452 263 T N -4.154 110.479 114.554 0.132 0.000 3.401 263 T HA 0.290 4.639 4.350 -0.000 0.000 0.341 263 T C -1.947 172.849 174.700 0.159 0.000 1.674 263 T CA -1.643 60.571 62.100 0.189 0.000 1.600 263 T CB 0.849 69.932 68.868 0.358 0.000 0.974 263 T HN -0.139 nan 8.240 nan 0.000 0.672 264 P HA -0.130 nan 4.420 nan 0.000 0.225 264 P C 1.544 178.872 177.300 0.048 0.000 1.148 264 P CA 0.903 64.044 63.100 0.069 0.000 0.779 264 P CB 0.261 31.993 31.700 0.053 0.000 0.780 265 E N -0.371 119.868 120.200 0.065 0.000 2.338 265 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 265 E C 0.604 177.190 176.600 -0.022 0.000 1.007 265 E CA 0.284 56.688 56.400 0.006 0.000 0.849 265 E CB -1.328 28.353 29.700 -0.031 0.000 0.774 265 E HN 0.140 nan 8.360 nan 0.000 0.506 266 c N 0.000 118.593 118.600 -0.012 0.000 2.653 266 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 266 c CA 0.000 56.253 56.329 -0.126 0.000 1.963 266 c CB 0.000 42.373 42.510 -0.228 0.000 2.134 266 c HN 0.000 nan 8.230 nan 0.000 0.568