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 2pj6_1_A DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 4.049 3.960 0.148 0.000 0.244 6 G C 0.000 174.904 174.900 0.006 0.000 0.946 6 G CA 0.000 45.104 45.100 0.006 0.000 0.502 7 H N 1.472 120.496 119.070 -0.077 0.000 2.502 7 H HA 0.763 5.408 4.556 0.147 0.000 0.327 7 H C -0.849 174.390 175.328 -0.148 0.000 1.099 7 H CA 0.121 56.086 56.048 -0.139 0.000 1.323 7 H CB 2.021 31.689 29.762 -0.157 0.000 1.450 7 H HN 0.504 nan 8.280 nan 0.000 0.502 8 S N 3.753 119.005 115.700 -0.746 0.000 2.541 8 S HA 0.219 4.777 4.470 0.148 0.000 0.280 8 S C -0.209 173.974 174.600 -0.695 0.000 1.112 8 S CA -0.653 57.251 58.200 -0.492 0.000 0.925 8 S CB 0.743 63.831 63.200 -0.187 0.000 1.067 8 S HN 0.598 nan 8.310 nan 0.000 0.479 9 Y N 1.846 122.035 120.300 -0.185 0.000 2.561 9 Y HA 0.227 4.865 4.550 0.147 0.000 0.291 9 Y C 1.798 177.774 175.900 0.127 0.000 1.141 9 Y CA 0.527 58.623 58.100 -0.006 0.000 1.303 9 Y CB 0.271 38.754 38.460 0.039 0.000 1.015 9 Y HN 0.687 nan 8.280 nan 0.000 0.547 10 E N -0.156 120.132 120.200 0.148 0.000 2.558 10 E HA 0.150 4.588 4.350 0.148 0.000 0.205 10 E C -0.154 176.395 176.600 -0.086 0.000 1.006 10 E CA 0.067 56.517 56.400 0.082 0.000 0.961 10 E CB 0.449 30.221 29.700 0.120 0.000 1.044 10 E HN 0.305 nan 8.360 nan 0.000 0.465 11 K N 0.072 120.381 120.400 -0.150 0.000 2.444 11 K HA 0.386 4.795 4.320 0.148 0.000 0.252 11 K C -1.183 175.295 176.600 -0.202 0.000 0.993 11 K CA -0.931 55.242 56.287 -0.191 0.000 0.847 11 K CB 1.452 33.909 32.500 -0.072 0.000 1.340 11 K HN -0.125 nan 8.250 nan 0.000 0.446 12 Y N 1.121 121.519 120.300 0.164 0.000 2.359 12 Y HA 0.178 4.817 4.550 0.148 0.000 0.334 12 Y C 0.364 176.410 175.900 0.244 0.000 1.058 12 Y CA -0.422 57.817 58.100 0.231 0.000 1.244 12 Y CB 0.472 39.156 38.460 0.374 0.000 1.187 12 Y HN 0.291 nan 8.280 nan 0.000 0.510 13 N N 3.078 121.911 118.700 0.221 0.000 2.405 13 N HA 0.151 4.980 4.740 0.148 0.000 0.299 13 N C -0.578 174.730 175.510 -0.337 0.000 1.075 13 N CA -0.730 52.282 53.050 -0.064 0.000 0.884 13 N CB 1.420 39.826 38.487 -0.134 0.000 1.194 13 N HN 0.682 nan 8.380 nan 0.000 0.491 14 N N 0.366 118.472 118.700 -0.990 0.000 2.317 14 N HA -0.028 4.801 4.740 0.148 0.000 0.245 14 N C 1.022 176.298 175.510 -0.391 0.000 1.294 14 N CA -0.521 51.666 53.050 -1.438 0.000 0.924 14 N CB 0.955 38.471 38.487 -1.617 0.000 1.186 14 N HN 0.685 nan 8.380 nan 0.000 0.495 15 W N 0.107 121.193 121.300 -0.356 0.000 2.381 15 W HA -0.179 4.571 4.660 0.149 0.000 0.301 15 W C 1.500 177.997 176.519 -0.036 0.000 1.205 15 W CA 1.654 58.989 57.345 -0.016 0.000 1.285 15 W CB 0.030 29.543 29.460 0.089 0.000 1.133 15 W HN 0.836 nan 8.180 nan 0.000 0.521 16 E N -0.147 119.897 120.200 -0.260 0.000 2.097 16 E HA -0.255 4.183 4.350 0.148 0.000 0.196 16 E C 1.892 178.287 176.600 -0.342 0.000 1.000 16 E CA 2.571 58.780 56.400 -0.319 0.000 0.804 16 E CB -0.378 29.225 29.700 -0.161 0.000 0.740 16 E HN 0.066 nan 8.360 nan 0.000 0.454 17 T N 0.867 115.257 114.554 -0.273 0.000 2.812 17 T HA -0.029 4.410 4.350 0.148 0.000 0.264 17 T C 1.896 176.508 174.700 -0.146 0.000 1.042 17 T CA 1.133 63.128 62.100 -0.175 0.000 1.140 17 T CB -0.110 68.677 68.868 -0.135 0.000 0.870 17 T HN 0.195 nan 8.240 nan 0.000 0.445 18 I N 1.023 121.466 120.570 -0.211 0.000 2.252 18 I HA -0.138 4.120 4.170 0.148 0.000 0.245 18 I C 2.733 178.664 176.117 -0.311 0.000 1.102 18 I CA 1.303 62.513 61.300 -0.150 0.000 1.385 18 I CB -0.366 37.616 38.000 -0.030 0.000 1.064 18 I HN 0.337 nan 8.210 nan 0.000 0.414 19 E N 1.485 121.172 120.200 -0.856 0.000 2.085 19 E HA -0.253 4.186 4.350 0.148 0.000 0.194 19 E C 2.267 178.589 176.600 -0.463 0.000 0.994 19 E CA 1.470 57.361 56.400 -0.848 0.000 0.801 19 E CB -0.022 29.060 29.700 -1.029 0.000 0.743 19 E HN 0.474 nan 8.360 nan 0.000 0.453 20 A N 0.452 123.073 122.820 -0.332 0.000 1.930 20 A HA -0.176 4.232 4.320 0.148 0.000 0.217 20 A C 1.860 179.331 177.584 -0.188 0.000 1.175 20 A CA 1.272 53.173 52.037 -0.227 0.000 0.627 20 A CB -1.127 17.777 19.000 -0.160 0.000 0.815 20 A HN 0.702 nan 8.150 nan 0.000 0.443 21 W N 1.862 122.953 121.300 -0.347 0.000 2.358 21 W HA -0.238 4.510 4.660 0.148 0.000 0.303 21 W C 2.458 178.790 176.519 -0.312 0.000 1.208 21 W CA 2.984 60.100 57.345 -0.383 0.000 1.274 21 W CB -0.505 28.641 29.460 -0.523 0.000 1.138 21 W HN 0.404 nan 8.180 nan 0.000 0.515 22 T N -1.115 113.245 114.554 -0.323 0.000 2.788 22 T HA -0.215 4.223 4.350 0.148 0.000 0.268 22 T C 1.641 176.020 174.700 -0.534 0.000 1.044 22 T CA 1.818 63.590 62.100 -0.548 0.000 1.139 22 T CB -0.468 68.206 68.868 -0.324 0.000 0.867 22 T HN 0.249 nan 8.240 nan 0.000 0.454 23 K N 0.362 120.498 120.400 -0.441 0.000 2.062 23 K HA 0.032 4.440 4.320 0.148 0.000 0.205 23 K C 2.830 179.241 176.600 -0.315 0.000 1.051 23 K CA 0.869 56.951 56.287 -0.341 0.000 0.941 23 K CB -0.160 32.171 32.500 -0.281 0.000 0.719 23 K HN 0.228 nan 8.250 nan 0.000 0.440 24 Q N 0.932 120.526 119.800 -0.344 0.000 2.020 24 Q HA -0.139 4.289 4.340 0.148 0.000 0.202 24 Q C 2.218 178.007 176.000 -0.352 0.000 0.982 24 Q CA 1.405 57.029 55.803 -0.297 0.000 0.838 24 Q CB -0.349 28.232 28.738 -0.262 0.000 0.899 24 Q HN 0.178 nan 8.270 nan 0.000 0.423 25 V N 0.554 120.122 119.914 -0.576 0.000 2.515 25 V HA -0.203 4.006 4.120 0.148 0.000 0.250 25 V C 1.932 177.805 176.094 -0.368 0.000 1.058 25 V CA 2.223 64.198 62.300 -0.541 0.000 1.064 25 V CB -0.432 30.836 31.823 -0.926 0.000 0.675 25 V HN 0.418 nan 8.190 nan 0.000 0.461 26 T N -0.417 113.922 114.554 -0.358 0.000 2.812 26 T HA -0.123 4.316 4.350 0.148 0.000 0.264 26 T C 2.009 176.609 174.700 -0.167 0.000 1.042 26 T CA 1.824 63.784 62.100 -0.233 0.000 1.140 26 T CB -0.213 68.529 68.868 -0.210 0.000 0.870 26 T HN 0.545 nan 8.240 nan 0.000 0.445 27 S N 1.092 116.690 115.700 -0.169 0.000 2.423 27 S HA -0.031 4.527 4.470 0.148 0.000 0.231 27 S C 1.932 176.470 174.600 -0.102 0.000 1.014 27 S CA 0.742 58.870 58.200 -0.120 0.000 0.965 27 S CB -0.163 62.968 63.200 -0.116 0.000 0.785 27 S HN 0.571 nan 8.310 nan 0.000 0.495 28 E N 1.014 121.141 120.200 -0.121 0.000 2.318 28 E HA 0.100 4.539 4.350 0.148 0.000 0.193 28 E C 0.088 176.642 176.600 -0.076 0.000 0.998 28 E CA 0.347 56.692 56.400 -0.091 0.000 0.859 28 E CB 0.154 29.797 29.700 -0.096 0.000 0.812 28 E HN 0.352 nan 8.360 nan 0.000 0.492 29 N N 1.016 119.660 118.700 -0.094 0.000 2.642 29 N HA 0.090 4.918 4.740 0.148 0.000 0.308 29 N C -2.205 173.263 175.510 -0.069 0.000 1.914 29 N CA -0.722 52.284 53.050 -0.073 0.000 0.893 29 N CB 1.165 39.597 38.487 -0.091 0.000 1.322 29 N HN 0.093 nan 8.380 nan 0.000 0.490 30 P HA -0.055 nan 4.420 nan 0.000 0.225 30 P C 0.235 177.515 177.300 -0.034 0.000 1.148 30 P CA 1.184 64.255 63.100 -0.049 0.000 0.779 30 P CB 0.463 32.138 31.700 -0.041 0.000 0.780 31 D N -1.192 119.192 120.400 -0.026 0.000 2.395 31 D HA 0.162 4.890 4.640 0.148 0.000 0.213 31 D C 1.428 177.712 176.300 -0.027 0.000 1.110 31 D CA -0.054 53.938 54.000 -0.014 0.000 0.835 31 D CB 0.745 41.548 40.800 0.005 0.000 0.965 31 D HN 0.237 nan 8.370 nan 0.000 0.505 32 L N 0.096 121.288 121.223 -0.053 0.000 2.803 32 L HA 0.329 4.757 4.340 0.148 0.000 0.246 32 L C -0.175 176.632 176.870 -0.106 0.000 1.100 32 L CA 0.400 55.178 54.840 -0.104 0.000 0.919 32 L CB 1.297 43.289 42.059 -0.110 0.000 1.285 32 L HN -0.193 nan 8.230 nan 0.000 0.522 33 I N -0.086 120.434 120.570 -0.083 0.000 2.569 33 I HA 0.220 4.479 4.170 0.148 0.000 0.290 33 I C -0.506 175.579 176.117 -0.054 0.000 1.088 33 I CA -0.378 60.875 61.300 -0.078 0.000 1.047 33 I CB 2.241 40.169 38.000 -0.120 0.000 1.237 33 I HN -0.027 nan 8.210 nan 0.000 0.421 34 S N 5.958 121.647 115.700 -0.018 0.000 2.566 34 S HA 0.735 5.293 4.470 0.148 0.000 0.298 34 S C -0.708 173.908 174.600 0.026 0.000 1.083 34 S CA -0.923 57.281 58.200 0.006 0.000 0.978 34 S CB 2.654 65.880 63.200 0.043 0.000 1.073 34 S HN 0.708 nan 8.310 nan 0.000 0.491 35 R N 0.605 121.121 120.500 0.028 0.000 2.599 35 R HA 0.685 5.113 4.340 0.148 0.000 0.295 35 R C -1.348 175.024 176.300 0.120 0.000 0.963 35 R CA -0.263 55.871 56.100 0.057 0.000 0.883 35 R CB 1.761 32.052 30.300 -0.015 0.000 1.171 35 R HN 0.820 nan 8.270 nan 0.000 0.450 36 T N 1.702 116.357 114.554 0.170 0.000 2.903 36 T HA 0.563 5.002 4.350 0.148 0.000 0.299 36 T C -1.221 173.594 174.700 0.193 0.000 1.093 36 T CA -0.636 61.568 62.100 0.173 0.000 1.002 36 T CB 1.793 70.757 68.868 0.161 0.000 1.127 36 T HN 0.663 nan 8.240 nan 0.000 0.488 37 A N 2.038 124.937 122.820 0.131 0.000 2.249 37 A HA 0.603 5.012 4.320 0.148 0.000 0.314 37 A C 1.090 178.685 177.584 0.018 0.000 1.290 37 A CA -0.744 51.296 52.037 0.004 0.000 0.893 37 A CB -0.437 18.515 19.000 -0.080 0.000 1.165 37 A HN 0.978 nan 8.150 nan 0.000 0.530 38 I N 0.353 120.925 120.570 0.003 0.000 3.684 38 I HA 0.524 4.782 4.170 0.148 0.000 0.304 38 I C 0.680 176.811 176.117 0.023 0.000 1.278 38 I CA 0.416 61.744 61.300 0.047 0.000 1.272 38 I CB -0.085 37.936 38.000 0.036 0.000 1.029 38 I HN 0.624 nan 8.210 nan 0.000 0.458 39 G N 0.904 109.687 108.800 -0.027 0.000 2.323 39 G HA2 0.400 4.449 3.960 0.148 0.000 0.291 39 G HA3 0.400 4.449 3.960 0.148 0.000 0.291 39 G C -1.029 173.826 174.900 -0.074 0.000 1.278 39 G CA -0.026 45.052 45.100 -0.037 0.000 0.860 39 G HN 0.282 nan 8.290 nan 0.000 0.504 40 T N -2.051 112.465 114.554 -0.063 0.000 2.906 40 T HA 0.757 5.195 4.350 0.148 0.000 0.295 40 T C 0.547 175.214 174.700 -0.055 0.000 1.061 40 T CA 0.361 62.418 62.100 -0.071 0.000 1.000 40 T CB 1.432 70.264 68.868 -0.060 0.000 1.103 40 T HN 1.593 nan 8.240 nan 0.000 0.486 41 T N -0.238 114.284 114.554 -0.053 0.000 2.754 41 T HA 0.319 4.758 4.350 0.148 0.000 0.286 41 T C 0.965 175.686 174.700 0.035 0.000 0.997 41 T CA -0.674 61.419 62.100 -0.012 0.000 0.982 41 T CB 0.142 68.996 68.868 -0.024 0.000 1.027 41 T HN 0.543 nan 8.240 nan 0.000 0.529 42 F N 0.519 120.438 119.950 -0.052 0.000 2.154 42 F HA 0.022 4.639 4.527 0.150 0.000 0.301 42 F C 1.758 177.540 175.800 -0.029 0.000 1.087 42 F CA 1.440 59.418 58.000 -0.037 0.000 1.274 42 F CB -0.414 38.569 39.000 -0.028 0.000 1.009 42 F HN 0.421 nan 8.300 nan 0.000 0.485 43 L N -0.466 120.762 121.223 0.009 0.000 2.591 43 L HA 0.245 4.673 4.340 0.148 0.000 0.228 43 L C 1.677 178.500 176.870 -0.078 0.000 1.133 43 L CA 0.638 55.437 54.840 -0.069 0.000 0.880 43 L CB -0.743 41.351 42.059 0.058 0.000 1.033 43 L HN 0.457 nan 8.230 nan 0.000 0.450 44 G N -0.394 108.360 108.800 -0.077 0.000 2.159 44 G HA2 -0.232 3.817 3.960 0.148 0.000 0.227 44 G HA3 -0.232 3.817 3.960 0.148 0.000 0.227 44 G C 0.126 175.014 174.900 -0.019 0.000 0.986 44 G CA -0.444 44.620 45.100 -0.059 0.000 0.651 44 G HN 0.345 nan 8.290 nan 0.000 0.523 45 N N 0.796 119.491 118.700 -0.009 0.000 2.525 45 N HA 0.142 4.971 4.740 0.148 0.000 0.271 45 N C 0.112 175.599 175.510 -0.040 0.000 1.194 45 N CA -0.033 53.033 53.050 0.027 0.000 0.964 45 N CB 0.322 38.811 38.487 0.003 0.000 1.126 45 N HN 0.468 nan 8.380 nan 0.000 0.452 46 N N 1.114 119.784 118.700 -0.049 0.000 2.475 46 N HA 0.144 4.972 4.740 0.148 0.000 0.267 46 N C -0.216 175.040 175.510 -0.423 0.000 1.169 46 N CA -0.155 52.708 53.050 -0.313 0.000 0.947 46 N CB 0.923 39.062 38.487 -0.581 0.000 1.061 46 N HN 0.347 nan 8.380 nan 0.000 0.466 47 I N 4.120 124.499 120.570 -0.319 0.000 2.281 47 I HA 0.108 4.367 4.170 0.148 0.000 0.293 47 I C -0.494 175.524 176.117 -0.164 0.000 1.085 47 I CA -0.394 60.795 61.300 -0.184 0.000 1.257 47 I CB -0.268 37.672 38.000 -0.099 0.000 1.430 47 I HN 0.358 nan 8.210 nan 0.000 0.489 48 Y N 6.165 126.574 120.300 0.181 0.000 2.299 48 Y HA 0.467 5.105 4.550 0.147 0.000 0.326 48 Y C -0.041 175.916 175.900 0.096 0.000 1.164 48 Y CA -0.597 57.592 58.100 0.148 0.000 1.234 48 Y CB 0.998 39.574 38.460 0.193 0.000 1.219 48 Y HN 0.404 nan 8.280 nan 0.000 0.497 49 L N 4.001 125.348 121.223 0.206 0.000 2.410 49 L HA 0.577 5.006 4.340 0.148 0.000 0.270 49 L C -1.615 175.325 176.870 0.118 0.000 0.983 49 L CA -0.591 54.300 54.840 0.085 0.000 0.822 49 L CB 1.299 43.296 42.059 -0.102 0.000 1.285 49 L HN 0.545 nan 8.230 nan 0.000 0.409 50 L N 4.469 125.758 121.223 0.110 0.000 2.307 50 L HA 0.534 4.962 4.340 0.148 0.000 0.282 50 L C -0.153 176.804 176.870 0.145 0.000 1.051 50 L CA -0.579 54.318 54.840 0.095 0.000 0.804 50 L CB 1.424 43.516 42.059 0.054 0.000 1.197 50 L HN 0.595 nan 8.230 nan 0.000 0.431 51 K N 3.043 123.523 120.400 0.132 0.000 2.293 51 K HA 0.567 4.975 4.320 0.148 0.000 0.267 51 K C -1.541 175.071 176.600 0.019 0.000 1.010 51 K CA -0.496 55.853 56.287 0.103 0.000 0.875 51 K CB 1.518 34.114 32.500 0.160 0.000 1.106 51 K HN 0.376 nan 8.250 nan 0.000 0.450 52 V N 3.154 123.076 119.914 0.012 0.000 2.444 52 V HA 0.794 5.003 4.120 0.148 0.000 0.294 52 V C 0.138 176.208 176.094 -0.041 0.000 1.022 52 V CA -0.389 61.904 62.300 -0.012 0.000 0.850 52 V CB 1.144 32.989 31.823 0.037 0.000 0.992 52 V HN 1.032 nan 8.190 nan 0.000 0.426 53 G N 3.441 112.159 108.800 -0.138 0.000 2.347 53 G HA2 0.239 4.287 3.960 0.148 0.000 0.303 53 G HA3 0.239 4.287 3.960 0.148 0.000 0.303 53 G C -1.290 173.472 174.900 -0.230 0.000 1.481 53 G CA -1.008 43.978 45.100 -0.191 0.000 0.914 53 G HN 0.693 nan 8.290 nan 0.000 0.638 54 K N 1.173 121.420 120.400 -0.254 0.000 2.412 54 K HA 0.315 4.723 4.320 0.148 0.000 0.284 54 K C -2.075 174.496 176.600 -0.049 0.000 1.046 54 K CA -0.977 55.232 56.287 -0.130 0.000 0.999 54 K CB 0.327 32.819 32.500 -0.013 0.000 0.941 54 K HN 0.106 nan 8.250 nan 0.000 0.474 55 P HA 0.067 nan 4.420 nan 0.000 0.264 55 P C -0.703 176.603 177.300 0.010 0.000 1.193 55 P CA 0.010 63.107 63.100 -0.006 0.000 0.763 55 P CB 1.002 32.703 31.700 0.002 0.000 0.810 56 G N 3.225 112.033 108.800 0.014 0.000 2.616 56 G HA2 0.471 4.520 3.960 0.148 0.000 0.294 56 G HA3 0.471 4.520 3.960 0.148 0.000 0.294 56 G C -3.260 171.654 174.900 0.024 0.000 1.489 56 G CA -0.933 44.179 45.100 0.020 0.000 0.836 56 G HN 0.286 nan 8.290 nan 0.000 0.527 57 P HA 0.148 nan 4.420 nan 0.000 0.271 57 P C 0.378 177.696 177.300 0.030 0.000 1.216 57 P CA -0.086 63.031 63.100 0.028 0.000 0.771 57 P CB 0.698 32.413 31.700 0.024 0.000 0.864 58 N N 1.483 120.205 118.700 0.036 0.000 2.678 58 N HA -0.191 4.638 4.740 0.148 0.000 0.268 58 N C -0.703 174.827 175.510 0.034 0.000 1.010 58 N CA 0.493 53.565 53.050 0.037 0.000 0.784 58 N CB -0.424 38.080 38.487 0.029 0.000 0.905 58 N HN 0.470 nan 8.380 nan 0.000 0.552 59 K N 1.243 121.664 120.400 0.034 0.000 2.118 59 K HA 0.415 4.824 4.320 0.148 0.000 0.267 59 K C -1.952 174.666 176.600 0.030 0.000 0.991 59 K CA -1.386 54.916 56.287 0.025 0.000 0.916 59 K CB 0.875 33.381 32.500 0.010 0.000 1.041 59 K HN 0.213 nan 8.250 nan 0.000 0.455 60 P HA 0.083 nan 4.420 nan 0.000 0.271 60 P C -1.300 175.998 177.300 -0.002 0.000 1.244 60 P CA -0.346 62.771 63.100 0.029 0.000 0.793 60 P CB 0.785 32.500 31.700 0.025 0.000 0.984 61 A N 0.899 123.728 122.820 0.015 0.000 2.539 61 A HA 0.711 5.120 4.320 0.148 0.000 0.296 61 A C -0.861 176.683 177.584 -0.068 0.000 1.073 61 A CA -0.780 51.222 52.037 -0.059 0.000 0.700 61 A CB 1.103 20.127 19.000 0.041 0.000 1.296 61 A HN 0.418 nan 8.150 nan 0.000 0.405 62 I N 1.029 121.399 120.570 -0.334 0.000 2.404 62 I HA 0.393 4.652 4.170 0.148 0.000 0.293 62 I C -1.040 175.002 176.117 -0.124 0.000 0.992 62 I CA -0.352 60.730 61.300 -0.362 0.000 1.149 62 I CB 1.675 39.086 38.000 -0.982 0.000 1.315 62 I HN 0.679 nan 8.210 nan 0.000 0.446 63 F N 7.580 127.573 119.950 0.072 0.000 2.427 63 F HA 0.613 5.228 4.527 0.147 0.000 0.346 63 F C -0.369 175.484 175.800 0.088 0.000 1.120 63 F CA -0.543 57.600 58.000 0.239 0.000 1.033 63 F CB 1.316 40.571 39.000 0.425 0.000 1.126 63 F HN 0.376 nan 8.300 nan 0.000 0.462 64 M N 6.647 126.086 119.600 -0.267 0.000 2.327 64 M HA 0.349 4.918 4.480 0.148 0.000 0.298 64 M C -2.053 174.090 176.300 -0.261 0.000 1.065 64 M CA -0.480 54.712 55.300 -0.180 0.000 0.916 64 M CB 1.593 34.117 32.600 -0.125 0.000 1.630 64 M HN 0.713 nan 8.290 nan 0.000 0.442 65 D N 3.181 123.557 120.400 -0.040 0.000 2.433 65 D HA 0.702 5.430 4.640 0.148 0.000 0.236 65 D C -1.365 174.976 176.300 0.068 0.000 1.026 65 D CA -0.487 53.566 54.000 0.088 0.000 0.884 65 D CB 1.838 42.888 40.800 0.416 0.000 1.384 65 D HN 0.623 nan 8.370 nan 0.000 0.477 66 c N -0.357 118.279 118.600 0.060 0.000 2.913 66 c HA 0.905 5.564 4.570 0.148 0.000 0.322 66 c C 1.165 175.175 174.090 -0.133 0.000 1.292 66 c CA 0.046 56.361 56.329 -0.023 0.000 1.649 66 c CB 0.892 43.403 42.510 0.001 0.000 2.139 66 c HN 1.140 nan 8.230 nan 0.000 0.475 67 G N 0.377 108.956 108.800 -0.368 0.000 2.176 67 G HA2 -0.269 3.779 3.960 0.148 0.000 0.252 67 G HA3 -0.269 3.779 3.960 0.148 0.000 0.252 67 G C 0.332 175.170 174.900 -0.103 0.000 1.024 67 G CA 0.408 45.144 45.100 -0.606 0.000 0.755 67 G HN 0.638 nan 8.290 nan 0.000 0.507 68 F N 0.415 120.193 119.950 -0.288 0.000 2.091 68 F HA 0.051 4.666 4.527 0.147 0.000 0.299 68 F C 1.905 177.633 175.800 -0.119 0.000 1.103 68 F CA 1.806 59.666 58.000 -0.235 0.000 1.228 68 F CB -0.120 38.630 39.000 -0.417 0.000 0.984 68 F HN 0.472 nan 8.300 nan 0.000 0.477 69 H N -1.865 117.347 119.070 0.238 0.000 2.481 69 H HA 0.463 5.106 4.556 0.145 0.000 0.333 69 H C 0.883 176.402 175.328 0.318 0.000 1.066 69 H CA -0.277 55.913 56.048 0.237 0.000 1.209 69 H CB 1.614 31.513 29.762 0.229 0.000 1.445 69 H HN 0.053 nan 8.280 nan 0.000 0.488 70 A N 3.763 126.869 122.820 0.477 0.000 1.933 70 A HA -0.187 4.222 4.320 0.148 0.000 0.218 70 A C 2.129 180.128 177.584 0.692 0.000 1.175 70 A CA 1.417 53.834 52.037 0.634 0.000 0.628 70 A CB -0.275 19.102 19.000 0.628 0.000 0.814 70 A HN 0.851 nan 8.150 nan 0.000 0.444 71 R N 0.112 120.808 120.500 0.328 0.000 2.299 71 R HA 0.079 4.507 4.340 0.148 0.000 0.197 71 R C -0.303 176.059 176.300 0.104 0.000 0.971 71 R CA 0.673 56.796 56.100 0.039 0.000 1.030 71 R CB -0.268 29.813 30.300 -0.364 0.000 0.932 71 R HN 0.481 nan 8.270 nan 0.000 0.477 72 E N 1.110 121.562 120.200 0.419 0.000 2.261 72 E HA -0.006 4.432 4.350 0.148 0.000 0.308 72 E C -0.285 176.738 176.600 0.705 0.000 1.400 72 E CA -0.508 56.218 56.400 0.542 0.000 1.542 72 E CB 0.012 30.024 29.700 0.521 0.000 1.369 72 E HN 0.341 nan 8.360 nan 0.000 0.493 73 W N 0.354 121.793 121.300 0.232 0.000 2.392 73 W HA -0.127 4.622 4.660 0.147 0.000 0.279 73 W C 1.759 178.474 176.519 0.327 0.000 1.225 73 W CA 0.053 57.450 57.345 0.088 0.000 1.233 73 W CB -0.404 28.809 29.460 -0.413 0.000 1.122 73 W HN 0.416 nan 8.180 nan 0.000 0.561 74 I N -0.164 120.753 120.570 0.577 0.000 2.614 74 I HA -0.208 4.051 4.170 0.148 0.000 0.258 74 I C 2.593 179.016 176.117 0.510 0.000 1.189 74 I CA 1.527 63.180 61.300 0.587 0.000 1.462 74 I CB -0.774 37.493 38.000 0.445 0.000 1.092 74 I HN -0.148 nan 8.210 nan 0.000 0.442 75 S N 0.117 116.117 115.700 0.500 0.000 2.348 75 S HA -0.267 4.292 4.470 0.148 0.000 0.221 75 S C 2.107 176.920 174.600 0.356 0.000 1.033 75 S CA 1.870 60.291 58.200 0.369 0.000 1.010 75 S CB -0.460 62.873 63.200 0.221 0.000 0.891 75 S HN 0.657 nan 8.310 nan 0.000 0.442 76 H N 1.417 120.618 119.070 0.219 0.000 2.352 76 H HA 0.117 4.762 4.556 0.147 0.000 0.299 76 H C 2.412 177.835 175.328 0.159 0.000 1.097 76 H CA 1.415 57.527 56.048 0.107 0.000 1.311 76 H CB -0.939 28.769 29.762 -0.090 0.000 1.377 76 H HN 0.496 nan 8.280 nan 0.000 0.504 77 A N 0.493 123.570 122.820 0.429 0.000 1.933 77 A HA -0.172 4.237 4.320 0.148 0.000 0.218 77 A C 2.182 179.977 177.584 0.351 0.000 1.175 77 A CA 1.431 53.679 52.037 0.351 0.000 0.628 77 A CB -0.962 18.289 19.000 0.418 0.000 0.814 77 A HN 0.410 nan 8.150 nan 0.000 0.444 78 F N 0.181 120.283 119.950 0.254 0.000 2.146 78 F HA -0.192 4.425 4.527 0.149 0.000 0.298 78 F C 2.445 178.409 175.800 0.274 0.000 1.096 78 F CA 1.386 59.531 58.000 0.242 0.000 1.275 78 F CB -0.711 38.380 39.000 0.152 0.000 1.008 78 F HN 0.288 nan 8.300 nan 0.000 0.480 79 c N 0.411 119.054 118.600 0.072 0.000 2.413 79 c HA -0.203 4.455 4.570 0.148 0.000 0.277 79 c C 2.745 176.876 174.090 0.069 0.000 1.265 79 c CA 1.406 57.736 56.329 0.002 0.000 1.752 79 c CB -1.238 41.328 42.510 0.093 0.000 1.998 79 c HN 0.567 nan 8.230 nan 0.000 0.489 80 Q N -1.238 118.569 119.800 0.010 0.000 2.079 80 Q HA -0.199 4.229 4.340 0.148 0.000 0.200 80 Q C 2.269 178.410 176.000 0.235 0.000 0.974 80 Q CA 1.539 57.271 55.803 -0.117 0.000 0.840 80 Q CB -0.291 28.162 28.738 -0.476 0.000 0.898 80 Q HN 0.830 nan 8.270 nan 0.000 0.430 81 W N 0.636 121.957 121.300 0.035 0.000 2.335 81 W HA -0.255 4.494 4.660 0.149 0.000 0.311 81 W C 1.868 178.274 176.519 -0.188 0.000 1.213 81 W CA 1.347 58.666 57.345 -0.043 0.000 1.274 81 W CB -0.464 28.978 29.460 -0.030 0.000 1.148 81 W HN 0.176 nan 8.180 nan 0.000 0.498 82 F N 1.086 120.883 119.950 -0.254 0.000 2.095 82 F HA -0.266 4.351 4.527 0.150 0.000 0.298 82 F C 2.208 177.878 175.800 -0.217 0.000 1.104 82 F CA 2.653 60.444 58.000 -0.348 0.000 1.232 82 F CB -0.868 37.773 39.000 -0.598 0.000 0.987 82 F HN -0.310 nan 8.300 nan 0.000 0.475 83 V N 1.229 121.142 119.914 -0.003 0.000 2.343 83 V HA -0.313 3.895 4.120 0.148 0.000 0.247 83 V C 2.587 178.588 176.094 -0.154 0.000 1.051 83 V CA 2.320 64.609 62.300 -0.019 0.000 1.036 83 V CB -0.872 31.157 31.823 0.343 0.000 0.654 83 V HN 0.377 nan 8.190 nan 0.000 0.451 84 R N -0.125 120.286 120.500 -0.148 0.000 2.081 84 R HA -0.163 4.266 4.340 0.148 0.000 0.235 84 R C 2.310 178.342 176.300 -0.446 0.000 1.131 84 R CA 1.516 57.408 56.100 -0.347 0.000 0.960 84 R CB -0.147 29.640 30.300 -0.855 0.000 0.856 84 R HN 0.485 nan 8.270 nan 0.000 0.436 85 E N 0.534 120.414 120.200 -0.533 0.000 2.051 85 E HA -0.172 4.267 4.350 0.148 0.000 0.192 85 E C 1.947 178.308 176.600 -0.398 0.000 0.991 85 E CA 1.282 57.414 56.400 -0.447 0.000 0.799 85 E CB -0.336 29.139 29.700 -0.375 0.000 0.748 85 E HN 0.468 nan 8.360 nan 0.000 0.449 86 A N 1.461 123.958 122.820 -0.539 0.000 1.892 86 A HA -0.205 4.203 4.320 0.148 0.000 0.218 86 A C 2.595 180.027 177.584 -0.252 0.000 1.188 86 A CA 2.595 54.364 52.037 -0.447 0.000 0.631 86 A CB -1.030 17.624 19.000 -0.577 0.000 0.822 86 A HN 0.230 nan 8.150 nan 0.000 0.447 87 V N -2.117 117.658 119.914 -0.232 0.000 2.427 87 V HA -0.136 4.073 4.120 0.148 0.000 0.248 87 V C 2.261 178.274 176.094 -0.135 0.000 1.051 87 V CA 1.885 64.101 62.300 -0.141 0.000 1.048 87 V CB -0.914 30.835 31.823 -0.124 0.000 0.666 87 V HN 0.450 nan 8.190 nan 0.000 0.456 88 L N 1.399 122.514 121.223 -0.179 0.000 2.156 88 L HA -0.060 4.368 4.340 0.148 0.000 0.208 88 L C 2.763 179.501 176.870 -0.220 0.000 1.095 88 L CA 2.007 56.767 54.840 -0.134 0.000 0.770 88 L CB -0.760 41.206 42.059 -0.154 0.000 0.914 88 L HN 0.661 nan 8.230 nan 0.000 0.439 89 T N -4.901 109.474 114.554 -0.299 0.000 3.022 89 T HA -0.047 4.392 4.350 0.148 0.000 0.250 89 T C 0.508 174.869 174.700 -0.565 0.000 1.060 89 T CA -0.270 61.578 62.100 -0.421 0.000 1.013 89 T CB -0.287 68.451 68.868 -0.216 0.000 0.982 89 T HN 0.074 nan 8.240 nan 0.000 0.508 90 Y N 2.472 122.475 120.300 -0.494 0.000 2.544 90 Y HA 0.434 5.073 4.550 0.148 0.000 0.330 90 Y C 1.346 176.949 175.900 -0.496 0.000 1.136 90 Y CA 0.497 58.364 58.100 -0.389 0.000 1.417 90 Y CB 0.028 38.347 38.460 -0.234 0.000 1.229 90 Y HN 0.394 nan 8.280 nan 0.000 0.532 91 G N 4.324 112.428 108.800 -1.161 0.000 2.218 91 G HA2 -0.296 3.753 3.960 0.148 0.000 0.216 91 G HA3 -0.296 3.753 3.960 0.148 0.000 0.216 91 G C -0.108 174.607 174.900 -0.310 0.000 0.994 91 G CA 0.268 44.892 45.100 -0.793 0.000 0.637 91 G HN 1.123 nan 8.290 nan 0.000 0.505 92 Y N -1.571 118.580 120.300 -0.248 0.000 3.091 92 Y HA 0.645 5.284 4.550 0.148 0.000 0.284 92 Y C -0.352 175.469 175.900 -0.132 0.000 1.048 92 Y CA -0.395 57.605 58.100 -0.166 0.000 1.290 92 Y CB -0.011 38.370 38.460 -0.131 0.000 1.331 92 Y HN 0.151 nan 8.280 nan 0.000 0.597 93 E N 2.149 122.241 120.200 -0.180 0.000 2.191 93 E HA 0.285 4.724 4.350 0.148 0.000 0.263 93 E C 0.697 177.196 176.600 -0.167 0.000 0.881 93 E CA 0.488 56.815 56.400 -0.120 0.000 0.757 93 E CB 2.024 31.653 29.700 -0.118 0.000 1.147 93 E HN 0.336 nan 8.360 nan 0.000 0.414 94 S N 4.716 120.312 115.700 -0.175 0.000 2.365 94 S HA -0.231 4.328 4.470 0.148 0.000 0.225 94 S C 1.569 175.978 174.600 -0.318 0.000 1.039 94 S CA 1.145 59.201 58.200 -0.240 0.000 1.033 94 S CB -0.432 62.594 63.200 -0.290 0.000 0.887 94 S HN 0.637 nan 8.310 nan 0.000 0.447 95 H N 0.661 119.536 119.070 -0.326 0.000 2.270 95 H HA 0.042 4.687 4.556 0.148 0.000 0.299 95 H C 2.247 176.952 175.328 -1.039 0.000 1.077 95 H CA 2.005 57.651 56.048 -0.670 0.000 1.294 95 H CB -0.654 28.736 29.762 -0.620 0.000 1.371 95 H HN 0.496 nan 8.280 nan 0.000 0.491 96 M N 0.497 119.797 119.600 -0.500 0.000 2.213 96 M HA -0.107 4.461 4.480 0.148 0.000 0.263 96 M C 2.066 178.365 176.300 -0.002 0.000 1.062 96 M CA 1.436 56.591 55.300 -0.242 0.000 1.105 96 M CB -0.416 32.128 32.600 -0.093 0.000 1.385 96 M HN 0.042 nan 8.290 nan 0.000 0.417 97 T N 0.091 114.611 114.554 -0.056 0.000 2.746 97 T HA -0.173 4.266 4.350 0.148 0.000 0.267 97 T C 1.706 176.485 174.700 0.132 0.000 1.039 97 T CA 1.744 63.878 62.100 0.057 0.000 1.142 97 T CB -0.282 68.484 68.868 -0.170 0.000 0.866 97 T HN 0.582 nan 8.240 nan 0.000 0.444 98 E N 0.246 120.451 120.200 0.009 0.000 2.072 98 E HA -0.097 4.341 4.350 0.148 0.000 0.191 98 E C 1.893 178.652 176.600 0.266 0.000 0.985 98 E CA 0.882 57.334 56.400 0.088 0.000 0.801 98 E CB -0.223 29.492 29.700 0.025 0.000 0.750 98 E HN 0.609 nan 8.360 nan 0.000 0.452 99 F N 0.758 120.792 119.950 0.139 0.000 2.043 99 F HA -0.257 4.359 4.527 0.149 0.000 0.297 99 F C 2.307 178.187 175.800 0.133 0.000 1.121 99 F CA 0.605 58.698 58.000 0.155 0.000 1.199 99 F CB -0.135 38.980 39.000 0.191 0.000 0.968 99 F HN 0.090 nan 8.300 nan 0.000 0.478 100 L N -0.417 120.997 121.223 0.319 0.000 2.492 100 L HA -0.096 4.333 4.340 0.148 0.000 0.223 100 L C 1.622 178.523 176.870 0.053 0.000 1.132 100 L CA 0.149 55.045 54.840 0.094 0.000 0.850 100 L CB -0.596 41.345 42.059 -0.197 0.000 0.966 100 L HN 0.157 nan 8.230 nan 0.000 0.454 101 N N 0.682 119.487 118.700 0.174 0.000 2.207 101 N HA -0.092 4.737 4.740 0.148 0.000 0.182 101 N C 1.653 177.223 175.510 0.100 0.000 1.020 101 N CA 1.147 54.285 53.050 0.147 0.000 0.858 101 N CB 0.120 38.703 38.487 0.161 0.000 0.991 101 N HN 0.311 nan 8.380 nan 0.000 0.427 102 K N -0.204 120.268 120.400 0.120 0.000 2.323 102 K HA 0.134 4.543 4.320 0.148 0.000 0.197 102 K C -0.028 176.610 176.600 0.063 0.000 1.043 102 K CA 0.331 56.673 56.287 0.090 0.000 0.997 102 K CB 0.348 32.913 32.500 0.108 0.000 0.807 102 K HN 0.107 nan 8.250 nan 0.000 0.497 103 L N -2.852 118.411 121.223 0.067 0.000 2.502 103 L HA 0.573 5.001 4.340 0.148 0.000 0.253 103 L C -1.504 175.367 176.870 0.001 0.000 1.070 103 L CA -1.138 53.712 54.840 0.016 0.000 0.871 103 L CB 1.135 43.184 42.059 -0.016 0.000 1.487 103 L HN -0.301 nan 8.230 nan 0.000 0.408 104 D N 0.092 120.444 120.400 -0.081 0.000 2.228 104 D HA 0.535 5.263 4.640 0.148 0.000 0.247 104 D C -1.411 174.784 176.300 -0.176 0.000 0.995 104 D CA 0.254 54.177 54.000 -0.129 0.000 0.903 104 D CB 2.059 42.694 40.800 -0.276 0.000 1.205 104 D HN 0.407 nan 8.370 nan 0.000 0.459 105 F N 0.935 120.791 119.950 -0.156 0.000 2.444 105 F HA 0.289 4.904 4.527 0.147 0.000 0.342 105 F C -0.275 175.424 175.800 -0.168 0.000 1.121 105 F CA -0.700 57.248 58.000 -0.088 0.000 0.997 105 F CB 1.009 40.073 39.000 0.107 0.000 1.130 105 F HN 0.176 nan 8.300 nan 0.000 0.454 106 Y N 3.928 124.298 120.300 0.117 0.000 2.454 106 Y HA 0.470 5.108 4.550 0.147 0.000 0.345 106 Y C -0.327 175.427 175.900 -0.244 0.000 0.970 106 Y CA -0.877 57.213 58.100 -0.017 0.000 1.204 106 Y CB 0.935 39.432 38.460 0.061 0.000 1.122 106 Y HN 0.126 nan 8.280 nan 0.000 0.514 107 V N 6.168 126.100 119.914 0.030 0.000 2.347 107 V HA 0.221 4.429 4.120 0.148 0.000 0.280 107 V C -0.240 175.822 176.094 -0.054 0.000 1.021 107 V CA -0.816 61.462 62.300 -0.037 0.000 0.847 107 V CB 1.617 33.513 31.823 0.122 0.000 0.990 107 V HN 0.632 nan 8.190 nan 0.000 0.444 108 L N 8.669 129.810 121.223 -0.137 0.000 2.297 108 L HA 0.428 4.857 4.340 0.148 0.000 0.277 108 L C -1.239 175.684 176.870 0.089 0.000 1.040 108 L CA -1.791 53.049 54.840 0.001 0.000 0.867 108 L CB 2.116 44.190 42.059 0.025 0.000 1.244 108 L HN 0.444 nan 8.230 nan 0.000 0.433 109 P HA -0.082 nan 4.420 nan 0.000 0.217 109 P C 0.004 177.377 177.300 0.123 0.000 1.150 109 P CA 0.878 64.096 63.100 0.196 0.000 0.832 109 P CB 0.432 32.339 31.700 0.345 0.000 0.787 110 V N 0.635 120.635 119.914 0.144 0.000 2.567 110 V HA 0.115 4.324 4.120 0.148 0.000 0.298 110 V C 1.006 177.071 176.094 -0.048 0.000 1.047 110 V CA -0.454 61.838 62.300 -0.014 0.000 0.880 110 V CB 1.815 33.636 31.823 -0.004 0.000 1.009 110 V HN -0.147 nan 8.190 nan 0.000 0.429 111 L N 3.921 125.109 121.223 -0.057 0.000 2.049 111 L HA 0.287 4.715 4.340 0.148 0.000 0.203 111 L C 1.376 178.163 176.870 -0.139 0.000 1.074 111 L CA 1.783 56.572 54.840 -0.085 0.000 0.749 111 L CB -0.177 41.796 42.059 -0.143 0.000 0.907 111 L HN 0.724 nan 8.230 nan 0.000 0.439 112 N N 0.352 118.988 118.700 -0.106 0.000 3.188 112 N HA 0.099 4.928 4.740 0.148 0.000 0.279 112 N C 0.950 176.460 175.510 -0.000 0.000 1.213 112 N CA 0.190 53.219 53.050 -0.034 0.000 1.138 112 N CB -0.338 38.185 38.487 0.060 0.000 1.417 112 N HN 0.408 nan 8.380 nan 0.000 0.526 113 I N 0.088 120.557 120.570 -0.168 0.000 2.252 113 I HA -0.210 4.049 4.170 0.148 0.000 0.245 113 I C 1.208 177.252 176.117 -0.121 0.000 1.102 113 I CA 0.758 61.844 61.300 -0.355 0.000 1.385 113 I CB 0.059 37.581 38.000 -0.797 0.000 1.064 113 I HN 0.271 nan 8.210 nan 0.000 0.414 114 D N 1.064 121.444 120.400 -0.034 0.000 2.117 114 D HA -0.145 4.584 4.640 0.148 0.000 0.197 114 D C 2.221 178.613 176.300 0.153 0.000 0.987 114 D CA 1.657 55.690 54.000 0.055 0.000 0.829 114 D CB -0.650 40.194 40.800 0.073 0.000 0.961 114 D HN 0.387 nan 8.370 nan 0.000 0.460 115 G N -0.439 108.502 108.800 0.234 0.000 2.402 115 G HA2 -0.304 3.745 3.960 0.148 0.000 0.216 115 G HA3 -0.304 3.745 3.960 0.148 0.000 0.216 115 G C 1.593 176.805 174.900 0.520 0.000 1.162 115 G CA 0.475 45.830 45.100 0.424 0.000 0.777 115 G HN 0.244 nan 8.290 nan 0.000 0.539 116 Y N 1.327 121.819 120.300 0.320 0.000 2.165 116 Y HA -0.078 4.560 4.550 0.147 0.000 0.286 116 Y C 2.590 178.723 175.900 0.389 0.000 1.155 116 Y CA 1.182 59.502 58.100 0.366 0.000 1.164 116 Y CB -0.220 38.394 38.460 0.257 0.000 0.978 116 Y HN 0.188 nan 8.280 nan 0.000 0.513 117 I N -1.347 119.391 120.570 0.281 0.000 2.286 117 I HA -0.353 3.906 4.170 0.148 0.000 0.248 117 I C 2.056 178.321 176.117 0.246 0.000 1.115 117 I CA 1.614 63.032 61.300 0.197 0.000 1.392 117 I CB -0.576 37.526 38.000 0.171 0.000 1.065 117 I HN 0.212 nan 8.210 nan 0.000 0.418 118 Y N 1.844 122.211 120.300 0.112 0.000 2.224 118 Y HA -0.294 4.344 4.550 0.147 0.000 0.289 118 Y C 2.883 178.854 175.900 0.119 0.000 1.146 118 Y CA 2.037 60.156 58.100 0.031 0.000 1.182 118 Y CB -0.438 37.924 38.460 -0.163 0.000 0.983 118 Y HN 0.301 nan 8.280 nan 0.000 0.524 119 T N -4.159 110.593 114.554 0.331 0.000 3.035 119 T HA -0.185 4.254 4.350 0.148 0.000 0.268 119 T C 1.463 176.289 174.700 0.210 0.000 1.109 119 T CA 1.023 63.291 62.100 0.280 0.000 1.119 119 T CB -0.705 68.458 68.868 0.490 0.000 0.900 119 T HN 0.454 nan 8.240 nan 0.000 0.503 120 W N 2.168 123.510 121.300 0.069 0.000 2.737 120 W HA 0.176 4.924 4.660 0.147 0.000 0.262 120 W C 2.629 179.142 176.519 -0.009 0.000 1.282 120 W CA 0.965 58.328 57.345 0.030 0.000 1.386 120 W CB 0.145 29.508 29.460 -0.163 0.000 1.099 120 W HN 0.487 nan 8.180 nan 0.000 0.621 121 T N -4.386 110.241 114.554 0.122 0.000 2.999 121 T HA 0.233 4.671 4.350 0.148 0.000 0.247 121 T C 1.542 176.172 174.700 -0.118 0.000 1.012 121 T CA 0.546 62.659 62.100 0.023 0.000 1.048 121 T CB 0.229 69.115 68.868 0.030 0.000 1.020 121 T HN -0.191 nan 8.240 nan 0.000 0.478 122 K N 0.467 120.683 120.400 -0.306 0.000 2.485 122 K HA 0.385 4.793 4.320 0.148 0.000 0.200 122 K C -0.135 176.250 176.600 -0.358 0.000 1.352 122 K CA 0.060 56.097 56.287 -0.416 0.000 0.953 122 K CB 0.791 32.851 32.500 -0.734 0.000 1.387 122 K HN 0.217 nan 8.250 nan 0.000 0.512 123 N N 0.387 118.851 118.700 -0.394 0.000 2.594 123 N HA 0.116 4.945 4.740 0.148 0.000 0.280 123 N C -0.218 175.287 175.510 -0.008 0.000 1.156 123 N CA -0.168 52.801 53.050 -0.134 0.000 0.831 123 N CB 1.245 39.737 38.487 0.008 0.000 1.379 123 N HN -0.153 nan 8.380 nan 0.000 0.536 124 R N 2.965 123.418 120.500 -0.077 0.000 2.200 124 R HA 0.092 4.521 4.340 0.148 0.000 0.234 124 R C 0.818 177.042 176.300 -0.128 0.000 1.127 124 R CA 1.654 57.650 56.100 -0.174 0.000 0.989 124 R CB 0.003 30.115 30.300 -0.314 0.000 0.869 124 R HN 0.580 nan 8.270 nan 0.000 0.459 125 M N -0.792 118.804 119.600 -0.005 0.000 2.383 125 M HA 0.090 4.659 4.480 0.148 0.000 0.247 125 M C -0.310 176.027 176.300 0.063 0.000 1.117 125 M CA -0.355 54.934 55.300 -0.019 0.000 0.995 125 M CB -0.478 32.127 32.600 0.008 0.000 1.480 125 M HN 0.179 nan 8.290 nan 0.000 0.485 126 W N 1.974 123.301 121.300 0.044 0.000 2.170 126 W HA -0.004 4.750 4.660 0.156 0.000 0.342 126 W C 1.049 177.607 176.519 0.065 0.000 1.294 126 W CA 0.722 58.143 57.345 0.127 0.000 1.246 126 W CB 0.797 30.475 29.460 0.362 0.000 1.156 126 W HN 0.305 nan 8.180 nan 0.000 0.572 127 R N 2.652 122.774 120.500 -0.629 0.000 2.215 127 R HA 0.091 4.520 4.340 0.148 0.000 0.190 127 R C 0.549 176.708 176.300 -0.234 0.000 0.968 127 R CA 0.181 56.056 56.100 -0.374 0.000 1.122 127 R CB 0.210 30.230 30.300 -0.466 0.000 1.151 127 R HN 0.323 nan 8.270 nan 0.000 0.582 128 K N 0.888 120.917 120.400 -0.618 0.000 2.318 128 K HA 0.122 4.531 4.320 0.148 0.000 0.243 128 K C 0.367 177.139 176.600 0.288 0.000 1.047 128 K CA 0.170 56.390 56.287 -0.112 0.000 0.937 128 K CB 0.585 32.970 32.500 -0.193 0.000 1.225 128 K HN 0.166 nan 8.250 nan 0.000 0.506 129 T N -0.851 113.840 114.554 0.229 0.000 2.715 129 T HA 0.143 4.582 4.350 0.148 0.000 0.320 129 T C 0.774 175.618 174.700 0.241 0.000 1.046 129 T CA -0.356 61.864 62.100 0.200 0.000 0.983 129 T CB 0.415 69.316 68.868 0.054 0.000 1.183 129 T HN 0.344 nan 8.240 nan 0.000 0.522 130 R N 0.522 121.035 120.500 0.021 0.000 2.662 130 R HA 0.277 4.706 4.340 0.148 0.000 0.396 130 R C 0.415 176.483 176.300 -0.387 0.000 1.096 130 R CA -0.259 55.752 56.100 -0.148 0.000 1.081 130 R CB -0.129 30.064 30.300 -0.178 0.000 1.382 130 R HN 0.856 nan 8.270 nan 0.000 0.580 131 S N -0.024 115.306 115.700 -0.617 0.000 2.601 131 S HA 0.302 4.861 4.470 0.148 0.000 0.271 131 S C 0.657 174.826 174.600 -0.717 0.000 1.305 131 S CA -0.472 56.859 58.200 -1.448 0.000 1.022 131 S CB 1.458 64.004 63.200 -1.090 0.000 0.940 131 S HN 0.239 nan 8.310 nan 0.000 0.525 132 T N 0.902 115.078 114.554 -0.632 0.000 2.882 132 T HA 0.447 4.886 4.350 0.148 0.000 0.287 132 T C -0.342 174.298 174.700 -0.100 0.000 1.014 132 T CA -0.871 61.117 62.100 -0.187 0.000 1.049 132 T CB 0.124 68.990 68.868 -0.003 0.000 1.001 132 T HN 0.687 nan 8.240 nan 0.000 0.525 133 N N -0.047 118.621 118.700 -0.052 0.000 2.312 133 N HA 0.609 5.438 4.740 0.148 0.000 0.296 133 N C -0.916 174.584 175.510 -0.016 0.000 1.193 133 N CA -0.678 52.355 53.050 -0.028 0.000 0.773 133 N CB 2.245 40.687 38.487 -0.076 0.000 1.435 133 N HN 0.961 nan 8.380 nan 0.000 0.484 134 A N -0.616 122.204 122.820 -0.001 0.000 2.303 134 A HA 0.659 5.068 4.320 0.148 0.000 0.317 134 A C 1.071 178.648 177.584 -0.012 0.000 1.149 134 A CA 0.302 52.340 52.037 0.003 0.000 0.822 134 A CB 0.261 19.272 19.000 0.019 0.000 1.131 134 A HN 0.898 nan 8.150 nan 0.000 0.493 135 G N -0.264 108.530 108.800 -0.010 0.000 2.179 135 G HA2 -0.057 3.992 3.960 0.148 0.000 0.260 135 G HA3 -0.057 3.992 3.960 0.148 0.000 0.260 135 G C 0.414 175.298 174.900 -0.028 0.000 0.977 135 G CA 1.126 46.217 45.100 -0.015 0.000 0.641 135 G HN 2.041 nan 8.290 nan 0.000 0.533 136 T N -1.854 112.679 114.554 -0.035 0.000 2.840 136 T HA 0.558 4.996 4.350 0.148 0.000 0.317 136 T C 1.218 175.898 174.700 -0.034 0.000 1.401 136 T CA 1.108 63.183 62.100 -0.043 0.000 1.028 136 T CB 0.990 69.813 68.868 -0.076 0.000 1.317 136 T HN 0.908 nan 8.240 nan 0.000 0.495 137 T N -0.409 114.130 114.554 -0.025 0.000 3.129 137 T HA 0.212 4.651 4.350 0.148 0.000 0.251 137 T C 1.034 175.726 174.700 -0.014 0.000 1.117 137 T CA -0.024 62.068 62.100 -0.014 0.000 1.034 137 T CB -0.798 68.068 68.868 -0.003 0.000 0.968 137 T HN 0.568 nan 8.240 nan 0.000 0.526 138 c N 2.518 121.103 118.600 -0.025 0.000 2.652 138 c HA 0.491 5.150 4.570 0.148 0.000 0.412 138 c C 0.608 174.694 174.090 -0.007 0.000 1.294 138 c CA -1.075 55.251 56.329 -0.006 0.000 2.127 138 c CB -0.657 41.831 42.510 -0.037 0.000 2.691 138 c HN 0.475 nan 8.230 nan 0.000 0.615 139 I N 2.429 123.040 120.570 0.069 0.000 2.493 139 I HA 0.655 4.913 4.170 0.148 0.000 0.298 139 I C 0.620 176.856 176.117 0.198 0.000 0.998 139 I CA 0.726 62.059 61.300 0.054 0.000 1.137 139 I CB 0.640 38.603 38.000 -0.062 0.000 1.310 139 I HN 1.033 nan 8.210 nan 0.000 0.445 140 G N 4.161 113.021 108.800 0.100 0.000 2.675 140 G HA2 -0.066 3.982 3.960 0.148 0.000 0.686 140 G HA3 -0.066 3.982 3.960 0.148 0.000 0.686 140 G C -0.710 174.305 174.900 0.192 0.000 1.215 140 G CA -0.934 44.267 45.100 0.168 0.000 0.777 140 G HN 0.655 nan 8.290 nan 0.000 0.638 141 T N 1.103 115.753 114.554 0.160 0.000 2.893 141 T HA 0.521 4.960 4.350 0.148 0.000 0.291 141 T C -0.595 174.170 174.700 0.107 0.000 1.028 141 T CA -0.412 61.792 62.100 0.173 0.000 0.995 141 T CB 1.883 70.795 68.868 0.073 0.000 1.051 141 T HN 0.738 nan 8.240 nan 0.000 0.470 142 D N 3.581 124.042 120.400 0.103 0.000 2.344 142 D HA 0.154 4.883 4.640 0.148 0.000 0.253 142 D C -1.125 175.302 176.300 0.211 0.000 1.255 142 D CA -2.154 51.945 54.000 0.165 0.000 0.894 142 D CB 1.327 42.217 40.800 0.149 0.000 1.067 142 D HN 0.101 nan 8.370 nan 0.000 0.492 143 P HA -0.147 nan 4.420 nan 0.000 0.218 143 P C 0.727 178.309 177.300 0.471 0.000 1.148 143 P CA 0.723 63.929 63.100 0.176 0.000 0.822 143 P CB 0.372 32.036 31.700 -0.060 0.000 0.784 144 N N -0.449 118.598 118.700 0.578 0.000 2.362 144 N HA 0.007 4.836 4.740 0.148 0.000 0.204 144 N C 0.900 176.651 175.510 0.402 0.000 1.166 144 N CA 0.104 53.503 53.050 0.582 0.000 0.831 144 N CB -0.248 38.521 38.487 0.469 0.000 1.008 144 N HN -0.120 nan 8.380 nan 0.000 0.472 145 R N -0.933 119.770 120.500 0.340 0.000 2.535 145 R HA 0.234 4.663 4.340 0.148 0.000 0.323 145 R C 0.365 176.828 176.300 0.272 0.000 0.979 145 R CA -0.065 56.161 56.100 0.210 0.000 1.120 145 R CB -0.319 30.021 30.300 0.067 0.000 1.306 145 R HN 0.261 nan 8.270 nan 0.000 0.540 146 N N -0.036 118.869 118.700 0.340 0.000 2.203 146 N HA 0.125 4.953 4.740 0.148 0.000 0.207 146 N C -0.716 174.779 175.510 -0.026 0.000 1.130 146 N CA -0.030 53.148 53.050 0.213 0.000 0.861 146 N CB 0.467 38.938 38.487 -0.027 0.000 1.005 146 N HN -0.113 nan 8.380 nan 0.000 0.507 147 F N 0.707 120.715 119.950 0.096 0.000 2.403 147 F HA 0.237 4.851 4.527 0.145 0.000 0.326 147 F C 1.026 176.816 175.800 -0.017 0.000 1.081 147 F CA -0.799 57.125 58.000 -0.127 0.000 1.041 147 F CB 0.814 39.723 39.000 -0.152 0.000 1.234 147 F HN -0.157 nan 8.300 nan 0.000 0.503 148 D N 2.430 122.835 120.400 0.008 0.000 2.885 148 D HA 0.249 4.978 4.640 0.148 0.000 0.234 148 D C -0.524 175.956 176.300 0.299 0.000 1.129 148 D CA 0.330 54.408 54.000 0.130 0.000 0.991 148 D CB -0.172 40.694 40.800 0.111 0.000 1.137 148 D HN 0.468 nan 8.370 nan 0.000 0.459 149 A N -0.020 122.937 122.820 0.228 0.000 2.586 149 A HA 0.549 4.957 4.320 0.148 0.000 0.320 149 A C 1.067 178.392 177.584 -0.433 0.000 1.281 149 A CA -0.300 51.727 52.037 -0.017 0.000 0.775 149 A CB 0.617 19.765 19.000 0.248 0.000 1.122 149 A HN 0.212 nan 8.150 nan 0.000 0.470 150 G N 0.909 109.362 108.800 -0.578 0.000 2.323 150 G HA2 -0.279 3.770 3.960 0.148 0.000 0.292 150 G HA3 -0.279 3.770 3.960 0.148 0.000 0.292 150 G C 0.199 175.052 174.900 -0.078 0.000 1.040 150 G CA 0.516 45.350 45.100 -0.444 0.000 0.942 150 G HN 1.461 nan 8.290 nan 0.000 0.506 151 W N -0.788 120.430 121.300 -0.136 0.000 2.343 151 W HA 0.315 5.074 4.660 0.164 0.000 0.337 151 W C 1.373 177.860 176.519 -0.053 0.000 1.320 151 W CA 0.706 58.009 57.345 -0.070 0.000 1.290 151 W CB 0.057 29.476 29.460 -0.068 0.000 1.206 151 W HN 0.936 nan 8.180 nan 0.000 0.565 152 c N 4.980 123.087 118.600 -0.821 0.000 4.184 152 c HA -0.309 4.349 4.570 0.148 0.000 0.295 152 c C 2.057 175.926 174.090 -0.368 0.000 1.477 152 c CA 1.954 57.786 56.329 -0.828 0.000 2.037 152 c CB -2.534 39.083 42.510 -1.489 0.000 1.282 152 c HN 0.923 nan 8.230 nan 0.000 0.783 153 T N -4.618 109.821 114.554 -0.192 0.000 3.044 153 T HA 0.308 4.747 4.350 0.148 0.000 0.255 153 T C 0.596 175.258 174.700 -0.063 0.000 1.073 153 T CA 1.295 63.342 62.100 -0.087 0.000 1.125 153 T CB 0.470 69.324 68.868 -0.024 0.000 0.908 153 T HN 0.857 nan 8.240 nan 0.000 0.480 154 T N -1.049 113.466 114.554 -0.065 0.000 3.087 154 T HA 0.472 4.911 4.350 0.148 0.000 0.351 154 T C 0.435 175.112 174.700 -0.038 0.000 1.520 154 T CA 0.391 62.465 62.100 -0.044 0.000 1.111 154 T CB 0.846 69.697 68.868 -0.028 0.000 1.353 154 T HN 0.966 nan 8.240 nan 0.000 0.481 155 G N 1.549 110.328 108.800 -0.034 0.000 2.148 155 G HA2 0.171 4.220 3.960 0.148 0.000 0.254 155 G HA3 0.171 4.220 3.960 0.148 0.000 0.254 155 G C 0.227 175.109 174.900 -0.029 0.000 0.981 155 G CA 0.355 45.449 45.100 -0.010 0.000 0.670 155 G HN 1.468 nan 8.290 nan 0.000 0.528 156 A N -0.956 121.818 122.820 -0.077 0.000 2.423 156 A HA 0.922 5.331 4.320 0.148 0.000 0.304 156 A C 0.061 177.585 177.584 -0.101 0.000 1.104 156 A CA 0.524 52.498 52.037 -0.105 0.000 0.757 156 A CB 1.763 20.642 19.000 -0.201 0.000 1.313 156 A HN 1.496 nan 8.150 nan 0.000 0.423 157 S N -0.730 114.933 115.700 -0.061 0.000 2.509 157 S HA 0.470 5.028 4.470 0.148 0.000 0.297 157 S C 1.114 175.753 174.600 0.066 0.000 1.118 157 S CA 0.256 58.453 58.200 -0.006 0.000 1.074 157 S CB 0.886 64.102 63.200 0.026 0.000 1.038 157 S HN 1.266 nan 8.310 nan 0.000 0.498 158 T N 0.334 114.924 114.554 0.060 0.000 3.129 158 T HA 0.126 4.565 4.350 0.148 0.000 0.251 158 T C 0.222 175.049 174.700 0.213 0.000 1.117 158 T CA -0.044 62.147 62.100 0.151 0.000 1.034 158 T CB -0.207 68.688 68.868 0.046 0.000 0.968 158 T HN 0.495 nan 8.240 nan 0.000 0.526 159 D N 3.022 123.480 120.400 0.097 0.000 2.316 159 D HA 0.228 4.957 4.640 0.148 0.000 0.245 159 D C -1.454 174.669 176.300 -0.296 0.000 1.171 159 D CA -2.648 51.306 54.000 -0.077 0.000 0.856 159 D CB 1.944 42.712 40.800 -0.054 0.000 1.090 159 D HN 0.035 nan 8.370 nan 0.000 0.476 160 P HA -0.061 nan 4.420 nan 0.000 0.228 160 P C 0.954 178.006 177.300 -0.414 0.000 1.151 160 P CA 0.419 62.842 63.100 -1.129 0.000 0.770 160 P CB 0.151 31.287 31.700 -0.940 0.000 0.786 161 c N -0.873 117.587 118.600 -0.234 0.000 2.618 161 c HA 0.181 4.839 4.570 0.148 0.000 0.264 161 c C 0.974 175.017 174.090 -0.078 0.000 1.334 161 c CA -0.079 56.186 56.329 -0.108 0.000 1.731 161 c CB -1.286 41.180 42.510 -0.073 0.000 1.852 161 c HN 0.195 nan 8.230 nan 0.000 0.566 162 D N 0.810 121.164 120.400 -0.076 0.000 2.312 162 D HA 0.110 4.839 4.640 0.148 0.000 0.248 162 D C 1.047 177.314 176.300 -0.054 0.000 1.086 162 D CA -0.110 53.860 54.000 -0.050 0.000 0.948 162 D CB 0.574 41.361 40.800 -0.022 0.000 1.162 162 D HN 0.202 nan 8.370 nan 0.000 0.446 163 E N -0.295 119.848 120.200 -0.095 0.000 2.347 163 E HA -0.067 4.371 4.350 0.148 0.000 0.196 163 E C 1.083 177.632 176.600 -0.086 0.000 1.008 163 E CA 0.785 57.094 56.400 -0.152 0.000 0.852 163 E CB 0.026 29.618 29.700 -0.181 0.000 0.783 163 E HN 0.486 nan 8.360 nan 0.000 0.505 164 T N -2.052 112.484 114.554 -0.029 0.000 3.214 164 T HA 0.046 4.485 4.350 0.148 0.000 0.264 164 T C 0.295 175.021 174.700 0.043 0.000 1.012 164 T CA -0.668 61.434 62.100 0.004 0.000 0.901 164 T CB -0.676 68.178 68.868 -0.023 0.000 1.070 164 T HN -0.059 nan 8.240 nan 0.000 0.561 165 Y N 2.419 122.686 120.300 -0.055 0.000 2.721 165 Y HA 0.181 4.818 4.550 0.145 0.000 0.329 165 Y C 1.597 177.489 175.900 -0.014 0.000 1.211 165 Y CA -1.459 56.614 58.100 -0.044 0.000 1.512 165 Y CB 0.292 38.733 38.460 -0.031 0.000 1.249 165 Y HN 0.523 nan 8.280 nan 0.000 0.549 166 c N 4.104 122.334 118.600 -0.617 0.000 2.539 166 c HA 0.644 5.303 4.570 0.148 0.000 0.268 166 c C 1.081 174.946 174.090 -0.374 0.000 1.395 166 c CA 0.103 56.134 56.329 -0.496 0.000 1.757 166 c CB -1.542 40.508 42.510 -0.768 0.000 1.851 166 c HN 1.436 nan 8.230 nan 0.000 0.545 167 G N 0.298 108.388 108.800 -1.184 0.000 2.661 167 G HA2 -0.032 4.017 3.960 0.148 0.000 0.685 167 G HA3 -0.032 4.017 3.960 0.148 0.000 0.685 167 G C 0.337 175.209 174.900 -0.047 0.000 1.298 167 G CA -0.112 44.658 45.100 -0.551 0.000 0.855 167 G HN 0.398 nan 8.290 nan 0.000 0.560 168 S N -0.085 115.682 115.700 0.112 0.000 2.399 168 S HA 0.382 4.940 4.470 0.148 0.000 0.231 168 S C 1.139 175.790 174.600 0.084 0.000 1.022 168 S CA 2.527 60.823 58.200 0.161 0.000 0.983 168 S CB -0.266 62.984 63.200 0.084 0.000 0.803 168 S HN 2.130 nan 8.310 nan 0.000 0.480 169 A N -0.275 122.443 122.820 -0.170 0.000 2.567 169 A HA 0.705 5.113 4.320 0.148 0.000 0.291 169 A C -0.964 175.935 177.584 -1.142 0.000 1.048 169 A CA -0.424 51.112 52.037 -0.834 0.000 0.661 169 A CB 0.073 18.782 19.000 -0.485 0.000 1.288 169 A HN 0.480 nan 8.150 nan 0.000 0.424 170 A N 0.527 122.269 122.820 -1.797 0.000 2.567 170 A HA 0.457 4.866 4.320 0.148 0.000 0.240 170 A C 0.735 177.917 177.584 -0.669 0.000 1.053 170 A CA 1.315 52.588 52.037 -1.273 0.000 0.755 170 A CB -0.809 17.624 19.000 -0.946 0.000 0.978 170 A HN 1.503 nan 8.150 nan 0.000 0.507 171 E N 0.928 120.791 120.200 -0.562 0.000 2.971 171 E HA -0.275 4.164 4.350 0.148 0.000 0.278 171 E C 1.289 177.680 176.600 -0.348 0.000 1.009 171 E CA 0.757 56.859 56.400 -0.496 0.000 0.862 171 E CB -2.142 27.279 29.700 -0.466 0.000 1.436 171 E HN 1.115 nan 8.360 nan 0.000 0.434 172 S N -0.326 115.189 115.700 -0.308 0.000 2.400 172 S HA -0.167 4.392 4.470 0.148 0.000 0.232 172 S C 0.862 175.379 174.600 -0.140 0.000 1.025 172 S CA 0.907 58.991 58.200 -0.194 0.000 0.993 172 S CB 0.116 63.232 63.200 -0.140 0.000 0.808 172 S HN 0.205 nan 8.310 nan 0.000 0.478 173 E N 1.590 121.689 120.200 -0.169 0.000 2.313 173 E HA 0.285 4.724 4.350 0.148 0.000 0.276 173 E C 0.578 177.098 176.600 -0.134 0.000 1.031 173 E CA -0.217 56.108 56.400 -0.125 0.000 0.857 173 E CB 0.939 30.556 29.700 -0.138 0.000 1.040 173 E HN 0.404 nan 8.360 nan 0.000 0.408 174 K N 1.826 122.192 120.400 -0.058 0.000 2.147 174 K HA -0.184 4.224 4.320 0.148 0.000 0.205 174 K C 1.331 177.877 176.600 -0.090 0.000 1.049 174 K CA 1.306 57.559 56.287 -0.056 0.000 0.936 174 K CB 0.179 32.681 32.500 0.003 0.000 0.722 174 K HN 0.327 nan 8.250 nan 0.000 0.446 175 E N -0.254 119.885 120.200 -0.103 0.000 2.072 175 E HA -0.122 4.317 4.350 0.148 0.000 0.190 175 E C 2.092 178.585 176.600 -0.179 0.000 0.982 175 E CA 1.782 58.107 56.400 -0.126 0.000 0.803 175 E CB -0.268 29.351 29.700 -0.135 0.000 0.755 175 E HN 0.415 nan 8.360 nan 0.000 0.453 176 T N -0.677 113.706 114.554 -0.286 0.000 2.857 176 T HA -0.093 4.345 4.350 0.148 0.000 0.266 176 T C 1.886 176.300 174.700 -0.476 0.000 1.048 176 T CA 1.193 62.990 62.100 -0.506 0.000 1.139 176 T CB -0.104 68.247 68.868 -0.861 0.000 0.874 176 T HN -0.091 nan 8.240 nan 0.000 0.455 177 K N 2.426 122.620 120.400 -0.343 0.000 2.026 177 K HA 0.171 4.579 4.320 0.148 0.000 0.208 177 K C 2.489 179.007 176.600 -0.137 0.000 1.048 177 K CA 1.580 57.717 56.287 -0.250 0.000 0.929 177 K CB -1.163 31.229 32.500 -0.181 0.000 0.713 177 K HN 0.387 nan 8.250 nan 0.000 0.439 178 A N 0.905 123.672 122.820 -0.089 0.000 1.883 178 A HA -0.155 4.254 4.320 0.148 0.000 0.217 178 A C 2.329 179.946 177.584 0.054 0.000 1.186 178 A CA 1.813 53.843 52.037 -0.012 0.000 0.624 178 A CB -0.828 18.161 19.000 -0.017 0.000 0.822 178 A HN 0.436 nan 8.150 nan 0.000 0.444 179 L N -0.883 120.366 121.223 0.044 0.000 2.056 179 L HA -0.094 4.335 4.340 0.148 0.000 0.207 179 L C 2.780 179.742 176.870 0.153 0.000 1.078 179 L CA 1.540 56.473 54.840 0.154 0.000 0.749 179 L CB -0.360 41.844 42.059 0.243 0.000 0.901 179 L HN 0.374 nan 8.230 nan 0.000 0.433 180 A N -0.524 122.297 122.820 0.002 0.000 1.902 180 A HA -0.236 4.172 4.320 0.148 0.000 0.217 180 A C 1.887 179.550 177.584 0.132 0.000 1.181 180 A CA 1.918 53.905 52.037 -0.082 0.000 0.623 180 A CB -0.674 18.038 19.000 -0.480 0.000 0.818 180 A HN 0.501 nan 8.150 nan 0.000 0.443 181 D N -1.212 119.230 120.400 0.069 0.000 2.144 181 D HA -0.111 4.618 4.640 0.148 0.000 0.200 181 D C 1.587 177.952 176.300 0.108 0.000 0.978 181 D CA 1.139 55.187 54.000 0.080 0.000 0.833 181 D CB -0.376 40.450 40.800 0.044 0.000 0.961 181 D HN 0.497 nan 8.370 nan 0.000 0.470 182 F N 1.140 121.103 119.950 0.022 0.000 2.146 182 F HA -0.084 4.531 4.527 0.147 0.000 0.298 182 F C 2.107 177.895 175.800 -0.020 0.000 1.096 182 F CA 1.132 59.135 58.000 0.006 0.000 1.275 182 F CB -0.139 38.878 39.000 0.028 0.000 1.008 182 F HN -0.133 nan 8.300 nan 0.000 0.480 183 I N 0.146 120.781 120.570 0.107 0.000 2.315 183 I HA -0.250 4.009 4.170 0.148 0.000 0.248 183 I C 2.495 178.571 176.117 -0.067 0.000 1.117 183 I CA 1.079 62.371 61.300 -0.015 0.000 1.404 183 I CB -0.515 37.552 38.000 0.113 0.000 1.071 183 I HN 0.103 nan 8.210 nan 0.000 0.419 184 R N 0.823 121.350 120.500 0.046 0.000 2.083 184 R HA -0.170 4.259 4.340 0.148 0.000 0.237 184 R C 1.995 178.244 176.300 -0.085 0.000 1.137 184 R CA 1.585 57.688 56.100 0.004 0.000 0.951 184 R CB -0.473 29.874 30.300 0.078 0.000 0.851 184 R HN 0.407 nan 8.270 nan 0.000 0.434 185 N N 0.602 119.220 118.700 -0.137 0.000 2.381 185 N HA -0.066 4.763 4.740 0.148 0.000 0.182 185 N C -0.127 175.253 175.510 -0.216 0.000 1.025 185 N CA 0.829 53.777 53.050 -0.169 0.000 0.888 185 N CB -0.039 38.334 38.487 -0.191 0.000 0.965 185 N HN 0.222 nan 8.380 nan 0.000 0.438 186 N N 0.409 118.927 118.700 -0.304 0.000 2.564 186 N HA 0.128 4.956 4.740 0.148 0.000 0.248 186 N C 0.020 175.457 175.510 -0.121 0.000 0.986 186 N CA -0.053 52.847 53.050 -0.250 0.000 0.921 186 N CB 1.720 39.930 38.487 -0.462 0.000 1.136 186 N HN -0.148 nan 8.380 nan 0.000 0.509 187 S N 0.559 116.236 115.700 -0.039 0.000 2.262 187 S HA -0.327 4.231 4.470 0.148 0.000 0.216 187 S C 1.732 176.342 174.600 0.015 0.000 1.270 187 S CA 2.515 60.705 58.200 -0.016 0.000 1.802 187 S CB -0.803 62.388 63.200 -0.014 0.000 2.488 187 S HN 0.789 nan 8.310 nan 0.000 0.639 188 S N 0.311 116.038 115.700 0.044 0.000 2.483 188 S HA 0.348 4.907 4.470 0.148 0.000 0.221 188 S C 0.537 175.211 174.600 0.123 0.000 1.030 188 S CA -0.210 58.043 58.200 0.088 0.000 0.925 188 S CB -0.206 63.074 63.200 0.133 0.000 0.795 188 S HN 0.564 nan 8.310 nan 0.000 0.511 189 I N 3.028 123.682 120.570 0.140 0.000 2.421 189 I HA 0.172 4.431 4.170 0.148 0.000 0.291 189 I C 0.921 177.118 176.117 0.134 0.000 1.089 189 I CA -0.335 61.079 61.300 0.190 0.000 1.354 189 I CB 0.836 38.961 38.000 0.209 0.000 1.413 189 I HN 0.127 nan 8.210 nan 0.000 0.513 190 K N 5.078 125.564 120.400 0.143 0.000 2.348 190 K HA 0.397 4.806 4.320 0.148 0.000 0.194 190 K C 0.243 176.992 176.600 0.248 0.000 1.052 190 K CA 0.236 56.618 56.287 0.159 0.000 1.004 190 K CB 0.841 33.421 32.500 0.134 0.000 0.873 190 K HN 0.630 nan 8.250 nan 0.000 0.523 191 A N 0.618 123.579 122.820 0.235 0.000 2.515 191 A HA 0.607 5.015 4.320 0.148 0.000 0.298 191 A C -2.035 175.764 177.584 0.358 0.000 1.059 191 A CA -0.641 51.582 52.037 0.310 0.000 0.698 191 A CB 1.260 20.408 19.000 0.247 0.000 1.289 191 A HN 0.150 nan 8.150 nan 0.000 0.404 192 Y N 1.713 122.171 120.300 0.262 0.000 2.338 192 Y HA 0.705 5.342 4.550 0.145 0.000 0.333 192 Y C -1.590 174.511 175.900 0.335 0.000 0.968 192 Y CA -0.868 57.410 58.100 0.296 0.000 1.123 192 Y CB 1.443 40.024 38.460 0.203 0.000 1.165 192 Y HN 0.606 nan 8.280 nan 0.000 0.452 193 L N 6.125 127.197 121.223 -0.252 0.000 2.381 193 L HA 0.569 4.997 4.340 0.148 0.000 0.274 193 L C -0.463 176.198 176.870 -0.349 0.000 0.988 193 L CA -0.840 53.942 54.840 -0.096 0.000 0.824 193 L CB 2.202 44.291 42.059 0.049 0.000 1.263 193 L HN 0.641 nan 8.230 nan 0.000 0.410 194 T N 4.141 118.598 114.554 -0.162 0.000 2.812 194 T HA 0.609 5.048 4.350 0.148 0.000 0.282 194 T C -0.633 174.142 174.700 0.126 0.000 0.990 194 T CA -0.453 61.579 62.100 -0.113 0.000 0.960 194 T CB 0.706 69.481 68.868 -0.155 0.000 0.948 194 T HN 0.250 nan 8.240 nan 0.000 0.438 195 I N 6.215 126.821 120.570 0.060 0.000 2.321 195 I HA 0.442 4.701 4.170 0.148 0.000 0.291 195 I C 0.649 176.799 176.117 0.056 0.000 0.998 195 I CA -0.579 60.797 61.300 0.126 0.000 1.227 195 I CB 0.742 38.803 38.000 0.101 0.000 1.368 195 I HN 0.705 nan 8.210 nan 0.000 0.466 196 H N 3.349 122.508 119.070 0.149 0.000 2.869 196 H HA 0.717 5.366 4.556 0.155 0.000 0.342 196 H C -0.327 175.144 175.328 0.238 0.000 1.250 196 H CA -0.598 55.567 56.048 0.195 0.000 1.217 196 H CB 2.619 32.480 29.762 0.164 0.000 1.917 196 H HN 0.620 nan 8.280 nan 0.000 0.586 197 S N -0.040 115.924 115.700 0.439 0.000 2.607 197 S HA 0.536 5.095 4.470 0.148 0.000 0.273 197 S C -1.397 173.424 174.600 0.368 0.000 1.148 197 S CA -0.846 57.582 58.200 0.380 0.000 0.833 197 S CB 1.862 65.319 63.200 0.428 0.000 1.130 197 S HN 0.624 nan 8.310 nan 0.000 0.470 198 Y N -0.994 119.383 120.300 0.128 0.000 2.686 198 Y HA 0.890 5.533 4.550 0.156 0.000 0.330 198 Y C 0.804 176.671 175.900 -0.056 0.000 1.082 198 Y CA -0.519 57.584 58.100 0.006 0.000 1.158 198 Y CB 1.167 39.565 38.460 -0.103 0.000 1.333 198 Y HN 1.521 nan 8.280 nan 0.000 0.519 199 S N -2.154 113.564 115.700 0.030 0.000 4.175 199 S HA -0.169 4.389 4.470 0.148 0.000 0.111 199 S C -0.451 174.022 174.600 -0.211 0.000 0.994 199 S CA 0.010 58.175 58.200 -0.060 0.000 0.926 199 S CB -2.150 60.931 63.200 -0.199 0.000 0.707 199 S HN 0.990 nan 8.310 nan 0.000 0.764 200 Q N 0.548 120.118 119.800 -0.383 0.000 2.451 200 Q HA -0.095 4.334 4.340 0.148 0.000 0.334 200 Q C -0.575 174.881 176.000 -0.907 0.000 1.462 200 Q CA 1.597 56.761 55.803 -1.065 0.000 0.876 200 Q CB -1.637 26.607 28.738 -0.824 0.000 1.125 200 Q HN 0.839 nan 8.270 nan 0.000 0.358 201 M N 0.952 120.260 119.600 -0.487 0.000 2.550 201 M HA 0.622 5.191 4.480 0.148 0.000 0.292 201 M C -0.584 175.755 176.300 0.065 0.000 1.221 201 M CA -0.801 54.445 55.300 -0.090 0.000 0.873 201 M CB 2.192 34.720 32.600 -0.120 0.000 1.727 201 M HN 0.164 nan 8.290 nan 0.000 0.459 202 I N 3.173 123.775 120.570 0.052 0.000 2.362 202 I HA 0.470 4.729 4.170 0.148 0.000 0.289 202 I C -1.079 175.036 176.117 -0.003 0.000 0.994 202 I CA -0.598 60.598 61.300 -0.174 0.000 1.158 202 I CB 1.229 39.005 38.000 -0.374 0.000 1.315 202 I HN 0.480 nan 8.210 nan 0.000 0.451 203 L N 7.077 128.285 121.223 -0.025 0.000 2.331 203 L HA 0.579 5.008 4.340 0.148 0.000 0.275 203 L C -0.798 176.119 176.870 0.079 0.000 1.022 203 L CA -0.892 53.911 54.840 -0.062 0.000 0.812 203 L CB 1.412 43.375 42.059 -0.159 0.000 1.257 203 L HN 0.498 nan 8.230 nan 0.000 0.435 204 Y N 0.585 120.839 120.300 -0.076 0.000 2.634 204 Y HA 0.759 5.406 4.550 0.161 0.000 0.340 204 Y C -2.883 172.817 175.900 -0.333 0.000 1.058 204 Y CA -3.523 54.424 58.100 -0.255 0.000 1.081 204 Y CB 0.239 38.488 38.460 -0.352 0.000 1.295 204 Y HN 0.283 nan 8.280 nan 0.000 0.487 205 P HA 0.063 nan 4.420 nan 0.000 0.269 205 P C -1.408 175.599 177.300 -0.488 0.000 1.217 205 P CA 0.496 63.218 63.100 -0.630 0.000 0.783 205 P CB 0.277 31.206 31.700 -1.285 0.000 0.898 206 Y N -0.444 119.666 120.300 -0.317 0.000 2.496 206 Y HA 0.310 4.944 4.550 0.140 0.000 0.331 206 Y C 1.623 177.317 175.900 -0.344 0.000 1.140 206 Y CA 0.231 58.107 58.100 -0.374 0.000 1.166 206 Y CB 1.650 39.779 38.460 -0.551 0.000 1.249 206 Y HN 0.249 nan 8.280 nan 0.000 0.479 207 S N -0.259 115.381 115.700 -0.100 0.000 2.514 207 S HA -0.062 4.497 4.470 0.148 0.000 0.223 207 S C 1.049 175.598 174.600 -0.085 0.000 1.046 207 S CA -0.058 58.074 58.200 -0.113 0.000 0.914 207 S CB -0.030 63.135 63.200 -0.059 0.000 0.807 207 S HN 0.760 nan 8.310 nan 0.000 0.497 208 Y N 1.582 121.876 120.300 -0.010 0.000 2.490 208 Y HA 0.508 5.142 4.550 0.140 0.000 0.281 208 Y C 0.099 175.916 175.900 -0.139 0.000 1.174 208 Y CA -0.337 57.731 58.100 -0.053 0.000 1.295 208 Y CB 0.004 38.477 38.460 0.022 0.000 1.062 208 Y HN 0.012 nan 8.280 nan 0.000 0.522 209 D N -1.049 119.093 120.400 -0.429 0.000 2.706 209 D HA 0.038 4.766 4.640 0.148 0.000 0.227 209 D C -0.827 175.244 176.300 -0.381 0.000 1.233 209 D CA -0.617 53.144 54.000 -0.398 0.000 0.768 209 D CB 0.621 41.211 40.800 -0.350 0.000 1.490 209 D HN 0.055 nan 8.370 nan 0.000 0.458 210 Y N 1.196 121.433 120.300 -0.105 0.000 2.632 210 Y HA -0.013 4.556 4.550 0.033 0.000 0.301 210 Y C 1.561 177.413 175.900 -0.080 0.000 1.172 210 Y CA 0.367 58.417 58.100 -0.082 0.000 1.328 210 Y CB 0.102 38.528 38.460 -0.057 0.000 1.016 210 Y HN 0.036 nan 8.280 nan 0.000 0.529 211 K N 1.723 122.107 120.400 -0.025 0.000 2.448 211 K HA 0.076 4.485 4.320 0.148 0.000 0.278 211 K C -0.664 175.962 176.600 0.043 0.000 1.009 211 K CA -0.051 56.208 56.287 -0.046 0.000 0.995 211 K CB 0.275 32.657 32.500 -0.196 0.000 0.917 211 K HN 0.227 nan 8.250 nan 0.000 0.481 212 L N 6.204 127.477 121.223 0.083 0.000 2.357 212 L HA 0.405 4.833 4.340 0.148 0.000 0.273 212 L C -1.759 175.218 176.870 0.178 0.000 1.080 212 L CA -2.411 52.503 54.840 0.124 0.000 0.803 212 L CB 1.177 43.288 42.059 0.085 0.000 1.174 212 L HN 0.696 nan 8.230 nan 0.000 0.443 213 P HA 0.030 nan 4.420 nan 0.000 0.272 213 P C 0.173 177.531 177.300 0.097 0.000 1.223 213 P CA -0.273 62.856 63.100 0.049 0.000 0.784 213 P CB 1.151 32.611 31.700 -0.401 0.000 0.923 214 E N 3.324 123.629 120.200 0.175 0.000 2.065 214 E HA -0.259 4.180 4.350 0.148 0.000 0.201 214 E C 1.046 177.690 176.600 0.073 0.000 1.016 214 E CA 2.179 58.652 56.400 0.122 0.000 0.818 214 E CB -0.560 29.215 29.700 0.125 0.000 0.749 214 E HN 0.673 nan 8.360 nan 0.000 0.453 215 N N -0.314 118.427 118.700 0.067 0.000 2.466 215 N HA 0.004 4.832 4.740 0.148 0.000 0.251 215 N C 0.812 176.294 175.510 -0.047 0.000 1.164 215 N CA 0.253 53.311 53.050 0.014 0.000 0.888 215 N CB -0.011 38.477 38.487 0.002 0.000 1.177 215 N HN 0.118 nan 8.380 nan 0.000 0.498 216 N N 1.514 120.197 118.700 -0.029 0.000 2.132 216 N HA -0.277 4.551 4.740 0.148 0.000 0.191 216 N C 1.734 177.205 175.510 -0.065 0.000 1.015 216 N CA 1.741 54.767 53.050 -0.038 0.000 0.864 216 N CB -0.116 38.409 38.487 0.063 0.000 1.006 216 N HN 0.518 nan 8.380 nan 0.000 0.430 217 A N 0.351 123.160 122.820 -0.019 0.000 1.858 217 A HA -0.176 4.233 4.320 0.148 0.000 0.216 217 A C 2.178 179.741 177.584 -0.034 0.000 1.190 217 A CA 1.712 53.746 52.037 -0.004 0.000 0.617 217 A CB -0.945 18.069 19.000 0.023 0.000 0.827 217 A HN 0.583 nan 8.150 nan 0.000 0.443 218 E N -0.224 119.958 120.200 -0.030 0.000 2.077 218 E HA -0.164 4.275 4.350 0.148 0.000 0.193 218 E C 1.977 178.517 176.600 -0.100 0.000 0.989 218 E CA 1.192 57.582 56.400 -0.017 0.000 0.800 218 E CB -0.188 29.549 29.700 0.063 0.000 0.746 218 E HN 0.634 nan 8.360 nan 0.000 0.452 219 L N 0.972 122.070 121.223 -0.210 0.000 2.072 219 L HA -0.147 4.282 4.340 0.148 0.000 0.205 219 L C 2.700 179.305 176.870 -0.441 0.000 1.079 219 L CA 0.935 55.555 54.840 -0.367 0.000 0.752 219 L CB -0.688 40.877 42.059 -0.822 0.000 0.906 219 L HN 0.275 nan 8.230 nan 0.000 0.436 220 N N 0.663 119.104 118.700 -0.433 0.000 2.223 220 N HA -0.183 4.646 4.740 0.148 0.000 0.185 220 N C 1.452 176.958 175.510 -0.007 0.000 1.016 220 N CA 1.391 54.403 53.050 -0.063 0.000 0.863 220 N CB 0.014 38.581 38.487 0.134 0.000 0.983 220 N HN 0.333 nan 8.380 nan 0.000 0.429 221 N N 0.945 119.605 118.700 -0.068 0.000 2.171 221 N HA -0.096 4.733 4.740 0.148 0.000 0.184 221 N C 1.629 177.042 175.510 -0.162 0.000 1.021 221 N CA 0.380 53.385 53.050 -0.076 0.000 0.854 221 N CB -0.531 37.930 38.487 -0.044 0.000 0.994 221 N HN 0.198 nan 8.380 nan 0.000 0.426 222 L N 0.852 121.950 121.223 -0.208 0.000 2.056 222 L HA 0.056 4.484 4.340 0.148 0.000 0.207 222 L C 1.953 178.633 176.870 -0.316 0.000 1.078 222 L CA 1.440 56.116 54.840 -0.275 0.000 0.749 222 L CB -1.021 40.845 42.059 -0.323 0.000 0.901 222 L HN 0.147 nan 8.230 nan 0.000 0.433 223 A N -0.564 122.081 122.820 -0.290 0.000 1.902 223 A HA -0.260 4.149 4.320 0.148 0.000 0.217 223 A C 2.455 179.630 177.584 -0.682 0.000 1.181 223 A CA 1.915 53.711 52.037 -0.402 0.000 0.623 223 A CB -0.635 18.328 19.000 -0.062 0.000 0.818 223 A HN 0.507 nan 8.150 nan 0.000 0.443 224 K N -0.250 119.675 120.400 -0.791 0.000 2.063 224 K HA -0.114 4.295 4.320 0.148 0.000 0.208 224 K C 2.096 178.370 176.600 -0.544 0.000 1.048 224 K CA 1.331 57.071 56.287 -0.912 0.000 0.928 224 K CB -0.330 31.902 32.500 -0.447 0.000 0.713 224 K HN 0.360 nan 8.250 nan 0.000 0.442 225 A N 0.846 123.393 122.820 -0.454 0.000 1.930 225 A HA -0.031 4.377 4.320 0.148 0.000 0.217 225 A C 2.282 179.393 177.584 -0.788 0.000 1.175 225 A CA 1.630 53.348 52.037 -0.532 0.000 0.627 225 A CB -0.642 18.095 19.000 -0.438 0.000 0.815 225 A HN 0.485 nan 8.150 nan 0.000 0.443 226 A N 0.052 122.457 122.820 -0.691 0.000 1.898 226 A HA 0.002 4.410 4.320 0.148 0.000 0.216 226 A C 2.300 179.613 177.584 -0.452 0.000 1.181 226 A CA 2.083 53.775 52.037 -0.574 0.000 0.620 226 A CB -1.196 17.563 19.000 -0.402 0.000 0.819 226 A HN 1.114 nan 8.150 nan 0.000 0.442 227 V N -0.428 119.222 119.914 -0.440 0.000 2.515 227 V HA -0.222 3.987 4.120 0.148 0.000 0.250 227 V C 2.212 178.150 176.094 -0.260 0.000 1.058 227 V CA 2.223 64.317 62.300 -0.343 0.000 1.064 227 V CB -1.033 30.652 31.823 -0.229 0.000 0.675 227 V HN 0.743 nan 8.190 nan 0.000 0.461 228 K N 1.207 121.438 120.400 -0.281 0.000 2.097 228 K HA -0.220 4.188 4.320 0.148 0.000 0.205 228 K C 2.089 178.570 176.600 -0.198 0.000 1.050 228 K CA 1.954 58.121 56.287 -0.200 0.000 0.938 228 K CB -0.384 31.997 32.500 -0.198 0.000 0.718 228 K HN 0.496 nan 8.250 nan 0.000 0.442 229 E N 1.478 121.509 120.200 -0.282 0.000 2.072 229 E HA -0.145 4.294 4.350 0.148 0.000 0.191 229 E C 2.031 178.537 176.600 -0.157 0.000 0.985 229 E CA 0.994 57.264 56.400 -0.217 0.000 0.801 229 E CB -0.212 29.316 29.700 -0.286 0.000 0.750 229 E HN 0.433 nan 8.360 nan 0.000 0.452 230 L N -0.373 120.731 121.223 -0.199 0.000 2.093 230 L HA -0.036 4.392 4.340 0.148 0.000 0.208 230 L C 2.141 178.942 176.870 -0.114 0.000 1.085 230 L CA 1.532 56.264 54.840 -0.179 0.000 0.755 230 L CB -0.329 41.527 42.059 -0.338 0.000 0.904 230 L HN 0.255 nan 8.230 nan 0.000 0.435 231 A N -0.738 122.022 122.820 -0.100 0.000 2.168 231 A HA -0.133 4.275 4.320 0.148 0.000 0.215 231 A C 2.236 179.795 177.584 -0.041 0.000 1.152 231 A CA 1.394 53.413 52.037 -0.030 0.000 0.716 231 A CB -0.960 18.034 19.000 -0.011 0.000 0.794 231 A HN 0.640 nan 8.150 nan 0.000 0.465 232 T N -2.162 112.347 114.554 -0.075 0.000 2.833 232 T HA -0.132 4.306 4.350 0.148 0.000 0.269 232 T C 1.675 176.299 174.700 -0.126 0.000 1.054 232 T CA 1.496 63.548 62.100 -0.080 0.000 1.135 232 T CB -0.314 68.509 68.868 -0.075 0.000 0.869 232 T HN 0.163 nan 8.240 nan 0.000 0.466 233 L N -0.461 120.644 121.223 -0.197 0.000 2.049 233 L HA 0.251 4.679 4.340 0.148 0.000 0.203 233 L C 1.442 177.959 176.870 -0.588 0.000 1.074 233 L CA 1.526 56.091 54.840 -0.459 0.000 0.749 233 L CB -0.439 41.271 42.059 -0.581 0.000 0.907 233 L HN 0.316 nan 8.230 nan 0.000 0.439 234 Y N -1.396 118.912 120.300 0.014 0.000 2.563 234 Y HA 0.481 5.120 4.550 0.147 0.000 0.250 234 Y C 1.517 177.433 175.900 0.026 0.000 1.126 234 Y CA -0.123 57.990 58.100 0.021 0.000 1.231 234 Y CB 0.285 38.759 38.460 0.024 0.000 1.288 234 Y HN 0.166 nan 8.280 nan 0.000 0.537 235 G N 0.481 109.350 108.800 0.115 0.000 2.159 235 G HA2 -0.283 3.765 3.960 0.148 0.000 0.256 235 G HA3 -0.283 3.765 3.960 0.148 0.000 0.256 235 G C 0.207 175.173 174.900 0.111 0.000 0.977 235 G CA 0.346 45.499 45.100 0.090 0.000 0.652 235 G HN 0.227 nan 8.290 nan 0.000 0.531 236 T N 2.118 116.763 114.554 0.152 0.000 2.853 236 T HA 0.413 4.851 4.350 0.148 0.000 0.298 236 T C 0.699 175.523 174.700 0.208 0.000 0.978 236 T CA 0.668 62.879 62.100 0.185 0.000 1.152 236 T CB 0.782 69.798 68.868 0.247 0.000 0.914 236 T HN 0.625 nan 8.240 nan 0.000 0.539 237 K N 3.465 123.979 120.400 0.191 0.000 2.253 237 K HA 0.346 4.755 4.320 0.148 0.000 0.277 237 K C -1.292 175.459 176.600 0.253 0.000 1.053 237 K CA -0.701 55.695 56.287 0.182 0.000 0.892 237 K CB 0.691 33.252 32.500 0.101 0.000 1.102 237 K HN 0.379 nan 8.250 nan 0.000 0.469 238 Y N 1.364 121.686 120.300 0.037 0.000 2.387 238 Y HA 0.213 4.852 4.550 0.149 0.000 0.330 238 Y C 0.864 176.819 175.900 0.091 0.000 1.133 238 Y CA -0.481 57.646 58.100 0.044 0.000 1.152 238 Y CB 2.028 40.498 38.460 0.016 0.000 1.215 238 Y HN 0.771 nan 8.280 nan 0.000 0.466 239 T N -0.029 114.625 114.554 0.167 0.000 2.937 239 T HA 0.782 5.220 4.350 0.148 0.000 0.283 239 T C -1.246 173.589 174.700 0.225 0.000 1.012 239 T CA -0.573 61.611 62.100 0.141 0.000 0.997 239 T CB 1.710 70.561 68.868 -0.029 0.000 1.136 239 T HN 0.575 nan 8.240 nan 0.000 0.551 240 Y N -2.677 117.614 120.300 -0.015 0.000 2.677 240 Y HA 0.766 5.406 4.550 0.151 0.000 0.334 240 Y C -0.330 175.551 175.900 -0.031 0.000 1.196 240 Y CA -0.731 57.361 58.100 -0.013 0.000 1.059 240 Y CB 0.896 39.376 38.460 0.034 0.000 1.315 240 Y HN 1.319 nan 8.280 nan 0.000 0.455 241 G N 0.125 108.926 108.800 0.001 0.000 2.369 241 G HA2 0.349 4.398 3.960 0.148 0.000 0.293 241 G HA3 0.349 4.398 3.960 0.148 0.000 0.293 241 G C -3.585 170.772 174.900 -0.904 0.000 1.301 241 G CA -1.138 43.780 45.100 -0.303 0.000 0.913 241 G HN 0.515 nan 8.290 nan 0.000 0.540 242 P HA 0.237 nan 4.420 nan 0.000 0.268 242 P C 1.260 178.289 177.300 -0.452 0.000 1.205 242 P CA 0.762 63.383 63.100 -0.798 0.000 0.771 242 P CB 0.890 32.345 31.700 -0.408 0.000 0.858 243 G N 2.891 111.459 108.800 -0.387 0.000 2.446 243 G HA2 -0.323 3.726 3.960 0.148 0.000 0.217 243 G HA3 -0.323 3.726 3.960 0.148 0.000 0.217 243 G C 1.519 176.275 174.900 -0.239 0.000 1.168 243 G CA 0.967 45.890 45.100 -0.295 0.000 0.771 243 G HN 0.550 nan 8.290 nan 0.000 0.551 244 A N 0.383 123.085 122.820 -0.197 0.000 1.933 244 A HA -0.018 4.391 4.320 0.148 0.000 0.218 244 A C 2.572 180.162 177.584 0.009 0.000 1.175 244 A CA 2.811 54.755 52.037 -0.155 0.000 0.628 244 A CB -0.752 18.038 19.000 -0.348 0.000 0.814 244 A HN 0.594 nan 8.150 nan 0.000 0.444 245 T N -5.368 109.193 114.554 0.011 0.000 3.037 245 T HA 0.057 4.495 4.350 0.148 0.000 0.251 245 T C 1.546 176.210 174.700 -0.060 0.000 1.079 245 T CA 1.255 63.378 62.100 0.039 0.000 1.067 245 T CB -0.088 68.799 68.868 0.032 0.000 0.948 245 T HN 0.225 nan 8.240 nan 0.000 0.496 246 T N 1.074 115.547 114.554 -0.135 0.000 3.035 246 T HA 0.326 4.764 4.350 0.148 0.000 0.259 246 T C 1.327 175.931 174.700 -0.160 0.000 1.078 246 T CA 0.696 62.697 62.100 -0.164 0.000 1.132 246 T CB 0.030 68.768 68.868 -0.217 0.000 0.900 246 T HN 0.353 nan 8.240 nan 0.000 0.480 247 I N -0.798 119.650 120.570 -0.202 0.000 3.882 247 I HA 0.360 4.619 4.170 0.148 0.000 0.252 247 I C -1.438 174.589 176.117 -0.149 0.000 1.087 247 I CA -0.072 61.069 61.300 -0.266 0.000 1.764 247 I CB 0.909 38.600 38.000 -0.516 0.000 1.620 247 I HN 0.244 nan 8.210 nan 0.000 0.437 248 Y N -0.967 119.295 120.300 -0.063 0.000 2.702 248 Y HA 0.662 5.260 4.550 0.080 0.000 0.336 248 Y C -3.061 172.798 175.900 -0.069 0.000 1.203 248 Y CA -2.803 55.272 58.100 -0.042 0.000 1.072 248 Y CB -0.699 37.739 38.460 -0.037 0.000 1.327 248 Y HN -0.030 nan 8.280 nan 0.000 0.456 249 P HA 0.419 nan 4.420 nan 0.000 0.268 249 P C -0.803 176.581 177.300 0.140 0.000 1.204 249 P CA 0.356 63.462 63.100 0.012 0.000 0.768 249 P CB 1.125 32.768 31.700 -0.095 0.000 0.842 250 A N 2.516 125.380 122.820 0.073 0.000 2.741 250 A HA 0.592 5.000 4.320 0.148 0.000 0.298 250 A C -0.052 177.595 177.584 0.106 0.000 1.153 250 A CA -0.569 51.538 52.037 0.116 0.000 0.816 250 A CB 0.432 19.529 19.000 0.161 0.000 1.396 250 A HN 0.579 nan 8.150 nan 0.000 0.407 251 A N 0.735 123.608 122.820 0.087 0.000 2.386 251 A HA 0.636 5.045 4.320 0.148 0.000 0.248 251 A C 1.479 179.136 177.584 0.122 0.000 1.082 251 A CA 0.677 52.790 52.037 0.126 0.000 0.789 251 A CB 0.000 19.023 19.000 0.037 0.000 1.025 251 A HN 2.695 nan 8.150 nan 0.000 0.490 252 G N 0.344 109.259 108.800 0.192 0.000 2.132 252 G HA2 0.082 4.131 3.960 0.148 0.000 0.228 252 G HA3 0.082 4.131 3.960 0.148 0.000 0.228 252 G C 0.683 175.795 174.900 0.354 0.000 1.000 252 G CA 0.448 45.725 45.100 0.294 0.000 0.693 252 G HN 1.839 nan 8.290 nan 0.000 0.515 253 G N -0.173 108.786 108.800 0.266 0.000 2.476 253 G HA2 0.596 4.644 3.960 0.148 0.000 0.269 253 G HA3 0.596 4.644 3.960 0.148 0.000 0.269 253 G C 1.192 176.100 174.900 0.012 0.000 1.195 253 G CA 0.849 46.047 45.100 0.164 0.000 0.843 253 G HN 1.236 nan 8.290 nan 0.000 0.545 254 S N 0.351 115.870 115.700 -0.302 0.000 2.428 254 S HA -0.139 4.420 4.470 0.148 0.000 0.230 254 S C 1.670 176.111 174.600 -0.264 0.000 1.014 254 S CA 1.521 59.290 58.200 -0.719 0.000 0.957 254 S CB -0.124 62.586 63.200 -0.817 0.000 0.784 254 S HN 0.687 nan 8.310 nan 0.000 0.499 255 D N 1.884 122.268 120.400 -0.026 0.000 2.123 255 D HA -0.123 4.605 4.640 0.148 0.000 0.200 255 D C 1.208 177.532 176.300 0.039 0.000 0.976 255 D CA 1.209 55.264 54.000 0.090 0.000 0.831 255 D CB -0.918 39.965 40.800 0.138 0.000 0.974 255 D HN 0.231 nan 8.370 nan 0.000 0.469 256 D N -0.051 120.401 120.400 0.087 0.000 2.117 256 D HA -0.127 4.602 4.640 0.148 0.000 0.197 256 D C 1.671 178.146 176.300 0.293 0.000 0.987 256 D CA 0.771 54.890 54.000 0.199 0.000 0.829 256 D CB -0.666 40.401 40.800 0.444 0.000 0.961 256 D HN 0.396 nan 8.370 nan 0.000 0.460 257 W N 1.814 123.150 121.300 0.060 0.000 2.388 257 W HA -0.084 4.662 4.660 0.143 0.000 0.294 257 W C 2.291 178.777 176.519 -0.055 0.000 1.212 257 W CA 2.120 59.488 57.345 0.038 0.000 1.271 257 W CB -0.261 29.226 29.460 0.044 0.000 1.126 257 W HN -0.047 nan 8.180 nan 0.000 0.535 258 A N -0.640 122.097 122.820 -0.138 0.000 1.902 258 A HA -0.258 4.150 4.320 0.148 0.000 0.217 258 A C 1.867 179.272 177.584 -0.298 0.000 1.181 258 A CA 1.726 53.514 52.037 -0.415 0.000 0.623 258 A CB -1.544 17.122 19.000 -0.556 0.000 0.818 258 A HN 0.582 nan 8.150 nan 0.000 0.443 259 Y N 0.650 120.804 120.300 -0.243 0.000 2.314 259 Y HA -0.125 4.516 4.550 0.152 0.000 0.293 259 Y C 1.392 177.184 175.900 -0.180 0.000 1.129 259 Y CA 1.739 59.711 58.100 -0.214 0.000 1.201 259 Y CB 0.020 38.327 38.460 -0.254 0.000 0.999 259 Y HN 0.305 nan 8.280 nan 0.000 0.541 260 D N -0.481 119.885 120.400 -0.056 0.000 2.347 260 D HA -0.100 4.629 4.640 0.148 0.000 0.215 260 D C 1.598 177.733 176.300 -0.274 0.000 0.976 260 D CA 0.630 54.589 54.000 -0.069 0.000 0.884 260 D CB 0.026 40.887 40.800 0.103 0.000 0.915 260 D HN 0.431 nan 8.370 nan 0.000 0.526 261 Q N -0.767 118.765 119.800 -0.447 0.000 2.424 261 Q HA 0.178 4.606 4.340 0.148 0.000 0.204 261 Q C 1.268 177.059 176.000 -0.348 0.000 0.933 261 Q CA 0.685 56.204 55.803 -0.474 0.000 0.929 261 Q CB 1.005 29.306 28.738 -0.728 0.000 1.037 261 Q HN 0.324 nan 8.270 nan 0.000 0.511 262 G N 0.797 109.376 108.800 -0.369 0.000 2.164 262 G HA2 -0.164 3.885 3.960 0.148 0.000 0.154 262 G HA3 -0.164 3.885 3.960 0.148 0.000 0.154 262 G C 0.007 174.724 174.900 -0.304 0.000 1.014 262 G CA -0.476 44.429 45.100 -0.325 0.000 0.683 262 G HN 0.246 nan 8.290 nan 0.000 0.500 263 I N 1.667 122.046 120.570 -0.318 0.000 2.276 263 I HA 0.246 4.504 4.170 0.148 0.000 0.290 263 I C 1.292 177.266 176.117 -0.238 0.000 1.109 263 I CA -0.735 60.453 61.300 -0.188 0.000 1.229 263 I CB 1.073 39.027 38.000 -0.076 0.000 1.452 263 I HN -0.142 nan 8.210 nan 0.000 0.497 264 K N 3.962 124.157 120.400 -0.341 0.000 2.432 264 K HA 0.002 4.410 4.320 0.148 0.000 0.196 264 K C -0.413 175.970 176.600 -0.360 0.000 1.038 264 K CA 0.766 56.786 56.287 -0.445 0.000 0.986 264 K CB -0.092 32.071 32.500 -0.562 0.000 0.782 264 K HN 0.412 nan 8.250 nan 0.000 0.485 265 Y N 0.106 120.445 120.300 0.066 0.000 2.721 265 Y HA 0.259 4.897 4.550 0.147 0.000 0.328 265 Y C -0.021 175.884 175.900 0.008 0.000 1.003 265 Y CA -0.801 57.315 58.100 0.027 0.000 1.275 265 Y CB 1.398 39.969 38.460 0.186 0.000 1.097 265 Y HN -0.269 nan 8.280 nan 0.000 0.514 266 S N 4.365 119.983 115.700 -0.137 0.000 2.707 266 S HA 0.784 5.343 4.470 0.148 0.000 0.303 266 S C -1.393 173.034 174.600 -0.288 0.000 1.132 266 S CA -0.394 57.817 58.200 0.019 0.000 1.046 266 S CB 0.112 63.388 63.200 0.126 0.000 1.004 266 S HN 0.339 nan 8.310 nan 0.000 0.483 267 F N 1.818 121.925 119.950 0.262 0.000 2.565 267 F HA 0.481 5.096 4.527 0.146 0.000 0.313 267 F C 0.486 176.393 175.800 0.178 0.000 1.091 267 F CA -0.615 57.491 58.000 0.177 0.000 0.915 267 F CB 2.475 41.582 39.000 0.179 0.000 1.208 267 F HN 0.286 nan 8.300 nan 0.000 0.453 268 T N 3.299 118.008 114.554 0.258 0.000 2.771 268 T HA 0.507 4.945 4.350 0.148 0.000 0.281 268 T C -0.921 173.861 174.700 0.137 0.000 0.982 268 T CA -0.337 61.877 62.100 0.190 0.000 0.978 268 T CB 0.248 69.117 68.868 0.001 0.000 0.930 268 T HN 0.140 nan 8.240 nan 0.000 0.447 269 F N 2.436 122.458 119.950 0.120 0.000 2.404 269 F HA 0.391 5.009 4.527 0.151 0.000 0.339 269 F C 0.923 176.800 175.800 0.128 0.000 1.105 269 F CA -0.935 57.137 58.000 0.119 0.000 1.087 269 F CB 1.200 40.235 39.000 0.057 0.000 1.143 269 F HN 0.334 nan 8.300 nan 0.000 0.491 270 E N 5.079 125.410 120.200 0.218 0.000 2.145 270 E HA 0.355 4.793 4.350 0.148 0.000 0.262 270 E C -0.270 176.393 176.600 0.105 0.000 0.883 270 E CA -0.265 56.215 56.400 0.133 0.000 0.748 270 E CB 1.803 31.485 29.700 -0.030 0.000 1.140 270 E HN 0.529 nan 8.360 nan 0.000 0.417 271 L N 1.387 122.723 121.223 0.188 0.000 2.744 271 L HA 0.425 4.853 4.340 0.148 0.000 0.218 271 L C 1.251 178.194 176.870 0.121 0.000 1.190 271 L CA -0.903 54.056 54.840 0.198 0.000 0.869 271 L CB 0.231 42.408 42.059 0.196 0.000 1.652 271 L HN 0.249 nan 8.230 nan 0.000 0.519 272 R N 0.493 121.079 120.500 0.143 0.000 2.756 272 R HA -0.000 4.428 4.340 0.148 0.000 0.264 272 R C -0.694 175.689 176.300 0.138 0.000 1.026 272 R CA -0.137 56.027 56.100 0.108 0.000 1.121 272 R CB 0.230 30.591 30.300 0.102 0.000 0.999 272 R HN 0.623 nan 8.270 nan 0.000 0.449 273 D N 0.655 121.093 120.400 0.064 0.000 2.489 273 D HA 0.115 4.844 4.640 0.148 0.000 0.232 273 D C -0.016 176.316 176.300 0.054 0.000 1.230 273 D CA -0.326 53.691 54.000 0.030 0.000 1.101 273 D CB 0.271 41.081 40.800 0.015 0.000 1.198 273 D HN 0.270 nan 8.370 nan 0.000 0.611 274 K N -1.400 119.001 120.400 0.001 0.000 2.455 274 K HA 0.473 4.881 4.320 0.148 0.000 0.206 274 K C 0.336 176.941 176.600 0.009 0.000 1.027 274 K CA 0.189 56.507 56.287 0.051 0.000 1.113 274 K CB 1.345 33.846 32.500 0.002 0.000 0.850 274 K HN 0.622 nan 8.250 nan 0.000 0.503 275 G N 1.546 110.211 108.800 -0.225 0.000 2.260 275 G HA2 -0.233 3.816 3.960 0.148 0.000 0.179 275 G HA3 -0.233 3.816 3.960 0.148 0.000 0.179 275 G C 0.831 175.523 174.900 -0.347 0.000 1.002 275 G CA 0.033 44.919 45.100 -0.357 0.000 0.677 275 G HN 0.243 nan 8.290 nan 0.000 0.486 276 R N -0.505 119.812 120.500 -0.304 0.000 2.073 276 R HA 0.005 4.434 4.340 0.148 0.000 0.234 276 R C 1.947 177.886 176.300 -0.602 0.000 1.134 276 R CA 2.251 58.098 56.100 -0.423 0.000 0.952 276 R CB -0.197 29.844 30.300 -0.431 0.000 0.850 276 R HN 0.522 nan 8.270 nan 0.000 0.433 277 Y N -1.225 118.928 120.300 -0.245 0.000 2.498 277 Y HA 0.287 4.925 4.550 0.147 0.000 0.259 277 Y C 1.506 177.177 175.900 -0.381 0.000 1.086 277 Y CA 0.212 58.171 58.100 -0.235 0.000 1.287 277 Y CB 0.692 39.061 38.460 -0.152 0.000 1.146 277 Y HN 0.424 nan 8.280 nan 0.000 0.523 278 G N 1.165 109.629 108.800 -0.560 0.000 2.561 278 G HA2 -0.388 3.661 3.960 0.148 0.000 0.289 278 G HA3 -0.388 3.661 3.960 0.148 0.000 0.289 278 G C 0.617 175.115 174.900 -0.671 0.000 1.169 278 G CA 0.675 45.009 45.100 -1.278 0.000 0.980 278 G HN 0.190 nan 8.290 nan 0.000 0.550 279 F N 0.746 120.611 119.950 -0.140 0.000 2.293 279 F HA 0.220 4.832 4.527 0.142 0.000 0.300 279 F C 2.119 177.832 175.800 -0.146 0.000 1.086 279 F CA 0.824 58.822 58.000 -0.005 0.000 1.375 279 F CB -0.042 38.961 39.000 0.004 0.000 1.045 279 F HN 0.157 nan 8.300 nan 0.000 0.516 280 I N 2.026 122.585 120.570 -0.018 0.000 2.664 280 I HA 0.103 4.361 4.170 0.148 0.000 0.291 280 I C -0.069 176.038 176.117 -0.017 0.000 1.120 280 I CA -0.580 60.663 61.300 -0.095 0.000 1.503 280 I CB -1.407 36.542 38.000 -0.085 0.000 1.506 280 I HN -0.067 nan 8.210 nan 0.000 0.621 281 L N 5.612 126.853 121.223 0.029 0.000 2.410 281 L HA 0.346 4.775 4.340 0.148 0.000 0.273 281 L C -2.053 174.855 176.870 0.063 0.000 1.152 281 L CA -0.967 53.901 54.840 0.047 0.000 0.855 281 L CB 0.184 42.331 42.059 0.147 0.000 1.129 281 L HN 0.106 nan 8.230 nan 0.000 0.463 282 P HA 0.016 nan 4.420 nan 0.000 0.266 282 P C 0.067 177.352 177.300 -0.026 0.000 1.195 282 P CA 0.102 63.109 63.100 -0.155 0.000 0.768 282 P CB 0.466 31.933 31.700 -0.388 0.000 0.838 283 E N 1.125 121.319 120.200 -0.009 0.000 2.209 283 E HA -0.172 4.267 4.350 0.148 0.000 0.196 283 E C 1.646 178.168 176.600 -0.129 0.000 0.993 283 E CA 1.533 57.842 56.400 -0.151 0.000 0.819 283 E CB -0.165 29.450 29.700 -0.141 0.000 0.745 283 E HN 0.541 nan 8.360 nan 0.000 0.477 284 S N 0.420 116.060 115.700 -0.100 0.000 2.500 284 S HA -0.157 4.401 4.470 0.148 0.000 0.239 284 S C 1.646 176.181 174.600 -0.109 0.000 0.989 284 S CA 0.776 58.921 58.200 -0.091 0.000 0.951 284 S CB -0.014 63.134 63.200 -0.086 0.000 0.759 284 S HN 0.255 nan 8.310 nan 0.000 0.523 285 Q N -0.153 119.577 119.800 -0.117 0.000 2.282 285 Q HA 0.368 4.796 4.340 0.148 0.000 0.206 285 Q C 1.547 177.479 176.000 -0.113 0.000 0.878 285 Q CA -0.098 55.633 55.803 -0.120 0.000 0.944 285 Q CB -0.050 28.628 28.738 -0.099 0.000 1.100 285 Q HN 0.593 nan 8.270 nan 0.000 0.509 286 I N 0.886 121.385 120.570 -0.117 0.000 2.179 286 I HA -0.350 3.908 4.170 0.148 0.000 0.242 286 I C 2.635 178.588 176.117 -0.274 0.000 1.088 286 I CA 1.509 62.731 61.300 -0.129 0.000 1.357 286 I CB -0.193 37.716 38.000 -0.152 0.000 1.051 286 I HN 0.312 nan 8.210 nan 0.000 0.409 287 Q N 1.015 120.647 119.800 -0.279 0.000 2.020 287 Q HA -0.249 4.180 4.340 0.148 0.000 0.202 287 Q C 2.350 178.109 176.000 -0.402 0.000 0.982 287 Q CA 2.182 57.705 55.803 -0.467 0.000 0.838 287 Q CB -0.153 28.532 28.738 -0.089 0.000 0.899 287 Q HN 0.534 nan 8.270 nan 0.000 0.423 288 A N 0.032 122.698 122.820 -0.257 0.000 1.883 288 A HA -0.200 4.209 4.320 0.148 0.000 0.217 288 A C 2.256 179.763 177.584 -0.128 0.000 1.186 288 A CA 2.076 53.948 52.037 -0.275 0.000 0.624 288 A CB -1.142 17.496 19.000 -0.603 0.000 0.822 288 A HN 0.528 nan 8.150 nan 0.000 0.444 289 T N -0.875 113.593 114.554 -0.143 0.000 2.720 289 T HA -0.194 4.244 4.350 0.148 0.000 0.268 289 T C 1.905 176.559 174.700 -0.077 0.000 1.037 289 T CA 1.656 63.729 62.100 -0.046 0.000 1.144 289 T CB -0.640 68.227 68.868 -0.001 0.000 0.864 289 T HN 0.578 nan 8.240 nan 0.000 0.444 290 C N 1.256 120.401 119.300 -0.258 0.000 2.457 290 C HA 0.015 4.564 4.460 0.148 0.000 0.278 290 C C 2.754 177.623 174.990 -0.202 0.000 1.309 290 C CA 0.232 59.071 59.018 -0.299 0.000 1.735 290 C CB -0.940 26.131 27.740 -1.116 0.000 1.992 290 C HN 0.629 nan 8.230 nan 0.000 0.493 291 E N 1.060 121.122 120.200 -0.231 0.000 2.077 291 E HA -0.233 4.205 4.350 0.148 0.000 0.193 291 E C 2.183 178.862 176.600 0.132 0.000 0.989 291 E CA 1.606 58.058 56.400 0.087 0.000 0.800 291 E CB -0.258 29.553 29.700 0.184 0.000 0.746 291 E HN 0.802 nan 8.360 nan 0.000 0.452 292 E N 0.358 120.633 120.200 0.125 0.000 2.158 292 E HA -0.096 4.343 4.350 0.148 0.000 0.191 292 E C 1.826 178.431 176.600 0.009 0.000 0.982 292 E CA 1.260 57.708 56.400 0.079 0.000 0.823 292 E CB -0.225 29.563 29.700 0.146 0.000 0.766 292 E HN -0.010 nan 8.360 nan 0.000 0.468 293 T N 1.303 115.847 114.554 -0.016 0.000 2.788 293 T HA -0.090 4.348 4.350 0.148 0.000 0.268 293 T C 1.833 176.533 174.700 0.000 0.000 1.044 293 T CA 1.336 63.348 62.100 -0.147 0.000 1.139 293 T CB -0.095 68.478 68.868 -0.491 0.000 0.867 293 T HN 0.123 nan 8.240 nan 0.000 0.454 294 M N 0.991 120.745 119.600 0.256 0.000 2.106 294 M HA -0.043 4.526 4.480 0.148 0.000 0.259 294 M C 2.254 178.679 176.300 0.209 0.000 1.068 294 M CA 1.424 56.938 55.300 0.356 0.000 1.100 294 M CB -1.347 31.480 32.600 0.378 0.000 1.351 294 M HN 0.298 nan 8.290 nan 0.000 0.404 295 L N -0.732 120.566 121.223 0.126 0.000 2.083 295 L HA -0.186 4.243 4.340 0.148 0.000 0.209 295 L C 2.680 179.604 176.870 0.090 0.000 1.083 295 L CA 1.248 56.142 54.840 0.091 0.000 0.752 295 L CB -1.021 41.054 42.059 0.027 0.000 0.899 295 L HN 0.276 nan 8.230 nan 0.000 0.433 296 A N 0.145 122.986 122.820 0.035 0.000 1.897 296 A HA -0.110 4.299 4.320 0.148 0.000 0.215 296 A C 2.176 179.827 177.584 0.111 0.000 1.181 296 A CA 0.969 53.028 52.037 0.036 0.000 0.620 296 A CB -0.337 18.679 19.000 0.027 0.000 0.821 296 A HN 0.224 nan 8.150 nan 0.000 0.443 297 I N 0.233 120.842 120.570 0.064 0.000 2.226 297 I HA -0.216 4.043 4.170 0.148 0.000 0.245 297 I C 2.181 178.397 176.117 0.164 0.000 1.100 297 I CA 1.630 62.971 61.300 0.068 0.000 1.374 297 I CB -1.186 36.877 38.000 0.105 0.000 1.057 297 I HN 0.366 nan 8.210 nan 0.000 0.413 298 K N -0.347 120.186 120.400 0.221 0.000 2.148 298 K HA -0.212 4.196 4.320 0.148 0.000 0.204 298 K C 2.213 178.927 176.600 0.190 0.000 1.050 298 K CA 1.187 57.636 56.287 0.270 0.000 0.942 298 K CB -0.328 32.372 32.500 0.335 0.000 0.724 298 K HN 0.231 nan 8.250 nan 0.000 0.446 299 Y N 1.170 121.505 120.300 0.058 0.000 2.224 299 Y HA -0.237 4.401 4.550 0.148 0.000 0.289 299 Y C 1.937 177.839 175.900 0.003 0.000 1.146 299 Y CA 1.055 59.166 58.100 0.018 0.000 1.182 299 Y CB 0.062 38.502 38.460 -0.033 0.000 0.983 299 Y HN -0.242 nan 8.280 nan 0.000 0.524 300 V N -0.853 119.142 119.914 0.135 0.000 2.453 300 V HA -0.265 3.944 4.120 0.148 0.000 0.247 300 V C 2.195 178.271 176.094 -0.030 0.000 1.048 300 V CA 2.269 64.591 62.300 0.038 0.000 1.049 300 V CB -0.932 30.910 31.823 0.031 0.000 0.672 300 V HN 0.434 nan 8.190 nan 0.000 0.457 301 T N 0.362 114.867 114.554 -0.082 0.000 2.708 301 T HA -0.214 4.224 4.350 0.148 0.000 0.266 301 T C 1.859 176.336 174.700 -0.371 0.000 1.037 301 T CA 1.973 63.905 62.100 -0.280 0.000 1.146 301 T CB -0.448 68.112 68.868 -0.514 0.000 0.865 301 T HN 0.521 nan 8.240 nan 0.000 0.435 302 N N 0.234 118.775 118.700 -0.265 0.000 2.104 302 N HA -0.150 4.678 4.740 0.148 0.000 0.190 302 N C 1.605 177.094 175.510 -0.035 0.000 1.024 302 N CA 1.381 54.426 53.050 -0.010 0.000 0.853 302 N CB -0.377 38.142 38.487 0.053 0.000 1.008 302 N HN 0.529 nan 8.380 nan 0.000 0.424 303 Y N 0.159 120.328 120.300 -0.218 0.000 2.133 303 Y HA -0.093 4.546 4.550 0.149 0.000 0.287 303 Y C 2.147 177.972 175.900 -0.125 0.000 1.134 303 Y CA 1.502 59.501 58.100 -0.167 0.000 1.133 303 Y CB -0.450 37.844 38.460 -0.278 0.000 0.987 303 Y HN -0.063 nan 8.280 nan 0.000 0.502 304 V N 0.851 120.717 119.914 -0.081 0.000 2.332 304 V HA -0.344 3.864 4.120 0.148 0.000 0.248 304 V C 2.485 178.516 176.094 -0.105 0.000 1.055 304 V CA 2.029 64.207 62.300 -0.204 0.000 1.038 304 V CB -0.865 30.849 31.823 -0.181 0.000 0.651 304 V HN 0.532 nan 8.190 nan 0.000 0.450 305 L N 0.223 121.395 121.223 -0.086 0.000 2.042 305 L HA -0.143 4.285 4.340 0.148 0.000 0.210 305 L C 2.396 179.246 176.870 -0.033 0.000 1.076 305 L CA 2.016 56.837 54.840 -0.032 0.000 0.749 305 L CB -0.791 41.278 42.059 0.018 0.000 0.893 305 L HN 0.471 nan 8.230 nan 0.000 0.432 306 G N -2.170 106.589 108.800 -0.067 0.000 2.421 306 G HA2 -0.194 3.854 3.960 0.148 0.000 0.217 306 G HA3 -0.194 3.854 3.960 0.148 0.000 0.217 306 G C 1.123 175.873 174.900 -0.249 0.000 1.143 306 G CA 0.263 45.282 45.100 -0.134 0.000 0.784 306 G HN 0.547 nan 8.290 nan 0.000 0.541 307 H N -0.421 118.469 119.070 -0.300 0.000 2.507 307 H HA 0.266 4.911 4.556 0.149 0.000 0.294 307 H C 0.520 175.818 175.328 -0.051 0.000 1.064 307 H CA -0.730 55.194 56.048 -0.207 0.000 1.138 307 H CB 0.545 30.112 29.762 -0.324 0.000 1.515 307 H HN 0.117 nan 8.280 nan 0.000 0.547 308 L N 0.000 121.245 121.223 0.037 0.000 2.949 308 L HA 0.000 4.429 4.340 0.148 0.000 0.249 308 L CA 0.000 54.877 54.840 0.061 0.000 0.813 308 L CB 0.000 42.078 42.059 0.031 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502