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 1oz3_1_B DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGXKLE GIDPQHPSXY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGXKLEAVD DATA SEQUENCE RXNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNXKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPL 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.486 176.519 -0.056 0.000 1.175 206 W CA 0.000 57.299 57.345 -0.076 0.000 1.226 206 W CB 0.000 29.374 29.460 -0.143 0.000 1.126 207 S N 2.050 117.289 115.700 -0.768 0.000 2.595 207 S HA 0.447 4.915 4.470 -0.003 0.000 0.281 207 S C -0.199 173.736 174.600 -1.108 0.000 1.117 207 S CA -0.821 57.029 58.200 -0.583 0.000 0.873 207 S CB 1.503 64.573 63.200 -0.217 0.000 1.108 207 S HN 0.680 nan 8.310 nan 0.000 0.477 208 W N 0.797 121.789 121.300 -0.513 0.000 2.381 208 W HA 0.028 4.685 4.660 -0.004 0.000 0.301 208 W C 2.425 178.837 176.519 -0.177 0.000 1.205 208 W CA 1.061 58.248 57.345 -0.263 0.000 1.285 208 W CB 0.043 29.550 29.460 0.078 0.000 1.133 208 W HN 0.755 nan 8.180 nan 0.000 0.521 209 E N -0.064 120.194 120.200 0.097 0.000 2.077 209 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 209 E C 2.111 178.706 176.600 -0.009 0.000 0.989 209 E CA 1.590 58.023 56.400 0.055 0.000 0.800 209 E CB -0.622 29.095 29.700 0.029 0.000 0.746 209 E HN 0.125 nan 8.360 nan 0.000 0.452 210 S N 0.032 115.670 115.700 -0.103 0.000 2.387 210 S HA -0.138 4.330 4.470 -0.003 0.000 0.226 210 S C 1.797 176.349 174.600 -0.080 0.000 1.026 210 S CA 0.803 58.937 58.200 -0.109 0.000 0.972 210 S CB -0.363 62.742 63.200 -0.159 0.000 0.814 210 S HN 0.336 nan 8.310 nan 0.000 0.477 211 Y N 2.369 122.487 120.300 -0.304 0.000 2.242 211 Y HA -0.010 4.538 4.550 -0.003 0.000 0.291 211 Y C 1.761 177.681 175.900 0.033 0.000 1.137 211 Y CA 1.035 59.036 58.100 -0.165 0.000 1.181 211 Y CB -0.422 37.881 38.460 -0.262 0.000 0.989 211 Y HN 0.148 nan 8.280 nan 0.000 0.527 212 L N -0.398 120.861 121.223 0.060 0.000 2.093 212 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 212 L C 2.312 179.158 176.870 -0.041 0.000 1.085 212 L CA 1.519 56.375 54.840 0.027 0.000 0.755 212 L CB -0.528 41.616 42.059 0.141 0.000 0.904 212 L HN 0.185 nan 8.230 nan 0.000 0.435 213 E N 0.015 120.199 120.200 -0.027 0.000 2.051 213 E HA -0.267 4.081 4.350 -0.003 0.000 0.192 213 E C 2.102 178.672 176.600 -0.050 0.000 0.991 213 E CA 1.222 57.605 56.400 -0.030 0.000 0.799 213 E CB -0.073 29.615 29.700 -0.020 0.000 0.748 213 E HN 0.426 nan 8.360 nan 0.000 0.449 214 E N 0.688 120.847 120.200 -0.068 0.000 2.058 214 E HA -0.249 4.099 4.350 -0.003 0.000 0.194 214 E C 1.792 178.330 176.600 -0.103 0.000 0.997 214 E CA 1.124 57.483 56.400 -0.068 0.000 0.801 214 E CB 0.152 29.826 29.700 -0.043 0.000 0.746 214 E HN 0.189 nan 8.360 nan 0.000 0.450 215 Q N 0.031 119.714 119.800 -0.196 0.000 2.392 215 Q HA 0.038 4.376 4.340 -0.003 0.000 0.203 215 Q C -0.033 175.913 176.000 -0.090 0.000 0.917 215 Q CA 0.209 55.901 55.803 -0.184 0.000 0.939 215 Q CB 0.394 28.917 28.738 -0.359 0.000 1.063 215 Q HN 0.257 nan 8.270 nan 0.000 0.516 216 K N 0.102 120.463 120.400 -0.065 0.000 3.257 216 K HA -0.182 4.136 4.320 -0.003 0.000 0.270 216 K C -0.433 176.159 176.600 -0.014 0.000 0.984 216 K CA 0.481 56.751 56.287 -0.029 0.000 0.739 216 K CB -1.649 30.841 32.500 -0.018 0.000 1.351 216 K HN 0.269 nan 8.250 nan 0.000 0.463 217 A N 0.632 123.445 122.820 -0.012 0.000 2.386 217 A HA 0.877 5.195 4.320 -0.003 0.000 0.308 217 A C -0.430 177.184 177.584 0.050 0.000 1.128 217 A CA -0.804 51.249 52.037 0.026 0.000 0.789 217 A CB 1.196 20.218 19.000 0.036 0.000 1.325 217 A HN 0.261 nan 8.150 nan 0.000 0.437 218 I N 0.957 121.565 120.570 0.062 0.000 2.509 218 I HA 0.367 4.535 4.170 -0.003 0.000 0.293 218 I C 0.403 176.552 176.117 0.053 0.000 1.020 218 I CA -0.534 60.793 61.300 0.045 0.000 1.088 218 I CB 2.603 40.621 38.000 0.030 0.000 1.267 218 I HN 0.813 nan 8.210 nan 0.000 0.430 219 T N 2.371 116.926 114.554 0.001 0.000 2.910 219 T HA 0.587 4.935 4.350 -0.003 0.000 0.293 219 T C 0.277 174.991 174.700 0.024 0.000 1.015 219 T CA -0.853 61.222 62.100 -0.042 0.000 1.094 219 T CB 1.427 70.158 68.868 -0.228 0.000 0.968 219 T HN 0.664 nan 8.240 nan 0.000 0.521 220 A N 4.070 126.953 122.820 0.105 0.000 2.545 220 A HA 0.422 4.740 4.320 -0.003 0.000 0.253 220 A C -2.054 175.627 177.584 0.161 0.000 1.074 220 A CA -1.046 51.076 52.037 0.141 0.000 0.760 220 A CB -1.026 18.173 19.000 0.333 0.000 1.005 220 A HN 0.698 nan 8.150 nan 0.000 0.506 221 P HA 0.022 nan 4.420 nan 0.000 0.269 221 P C 1.334 178.757 177.300 0.205 0.000 1.209 221 P CA -0.283 62.856 63.100 0.066 0.000 0.776 221 P CB 0.735 32.431 31.700 -0.008 0.000 0.876 222 V N 2.895 122.911 119.914 0.169 0.000 2.363 222 V HA -0.306 3.812 4.120 -0.003 0.000 0.254 222 V C 1.995 178.230 176.094 0.236 0.000 1.074 222 V CA 2.976 65.398 62.300 0.204 0.000 1.069 222 V CB -1.284 30.578 31.823 0.064 0.000 0.659 222 V HN 0.763 nan 8.190 nan 0.000 0.455 223 S N -0.393 115.367 115.700 0.100 0.000 2.440 223 S HA -0.109 4.359 4.470 -0.003 0.000 0.238 223 S C 1.779 176.364 174.600 -0.025 0.000 1.010 223 S CA 1.870 60.093 58.200 0.039 0.000 0.972 223 S CB -0.692 62.507 63.200 -0.002 0.000 0.774 223 S HN 0.658 nan 8.310 nan 0.000 0.501 224 L N -0.687 120.452 121.223 -0.140 0.000 2.492 224 L HA 0.310 4.648 4.340 -0.003 0.000 0.223 224 L C 0.126 176.750 176.870 -0.410 0.000 1.132 224 L CA 0.116 54.667 54.840 -0.481 0.000 0.850 224 L CB -0.326 41.021 42.059 -1.186 0.000 0.966 224 L HN 0.255 nan 8.230 nan 0.000 0.454 225 F N -0.251 119.681 119.950 -0.031 0.000 2.403 225 F HA 0.285 4.811 4.527 -0.002 0.000 0.326 225 F C 0.897 176.740 175.800 0.072 0.000 1.081 225 F CA -0.908 57.153 58.000 0.102 0.000 1.041 225 F CB 0.531 39.597 39.000 0.109 0.000 1.234 225 F HN -0.127 nan 8.300 nan 0.000 0.503 226 Q N 1.518 121.485 119.800 0.277 0.000 2.392 226 Q HA -0.008 4.330 4.340 -0.003 0.000 0.262 226 Q C 0.726 176.835 176.000 0.183 0.000 1.003 226 Q CA 0.118 56.033 55.803 0.186 0.000 0.888 226 Q CB 0.498 29.326 28.738 0.150 0.000 1.260 226 Q HN 0.613 nan 8.270 nan 0.000 0.435 227 D N 0.825 121.305 120.400 0.132 0.000 2.158 227 D HA -0.169 4.469 4.640 -0.003 0.000 0.197 227 D C 1.677 178.048 176.300 0.117 0.000 0.995 227 D CA 1.966 56.030 54.000 0.107 0.000 0.846 227 D CB -0.009 40.841 40.800 0.083 0.000 0.941 227 D HN 0.631 nan 8.370 nan 0.000 0.456 228 S N 0.240 116.019 115.700 0.132 0.000 2.402 228 S HA -0.162 4.306 4.470 -0.003 0.000 0.229 228 S C 1.859 176.584 174.600 0.209 0.000 1.021 228 S CA 0.715 59.010 58.200 0.159 0.000 0.974 228 S CB -0.328 62.951 63.200 0.131 0.000 0.800 228 S HN 0.306 nan 8.310 nan 0.000 0.484 229 Q N 0.804 120.715 119.800 0.184 0.000 2.245 229 Q HA 0.271 4.609 4.340 -0.003 0.000 0.201 229 Q C 2.326 178.418 176.000 0.153 0.000 0.955 229 Q CA 1.093 56.998 55.803 0.171 0.000 0.870 229 Q CB -0.289 28.543 28.738 0.157 0.000 0.945 229 Q HN 0.773 nan 8.270 nan 0.000 0.461 230 A N 0.440 123.337 122.820 0.128 0.000 2.044 230 A HA 0.086 4.404 4.320 -0.003 0.000 0.213 230 A C 0.977 178.648 177.584 0.145 0.000 1.169 230 A CA -0.164 51.920 52.037 0.078 0.000 0.724 230 A CB 0.201 19.220 19.000 0.032 0.000 0.840 230 A HN 0.201 nan 8.150 nan 0.000 0.463 231 V N 2.197 122.164 119.914 0.089 0.000 2.479 231 V HA 0.267 4.385 4.120 -0.003 0.000 0.281 231 V C 1.337 177.271 176.094 -0.267 0.000 1.031 231 V CA 1.298 63.509 62.300 -0.149 0.000 1.038 231 V CB 1.023 32.724 31.823 -0.203 0.000 0.981 231 V HN 0.616 nan 8.190 nan 0.000 0.478 232 T N 1.918 116.241 114.554 -0.385 0.000 2.971 232 T HA 0.072 4.420 4.350 -0.003 0.000 0.252 232 T C 1.214 175.686 174.700 -0.380 0.000 1.022 232 T CA 0.757 62.576 62.100 -0.469 0.000 0.980 232 T CB -0.278 68.385 68.868 -0.341 0.000 1.044 232 T HN 0.956 nan 8.240 nan 0.000 0.501 233 H N 0.632 119.560 119.070 -0.238 0.000 2.539 233 H HA 0.406 4.960 4.556 -0.003 0.000 0.267 233 H C -0.103 175.125 175.328 -0.167 0.000 0.982 233 H CA -1.026 54.918 56.048 -0.172 0.000 1.146 233 H CB -0.790 28.912 29.762 -0.099 0.000 1.382 233 H HN 0.168 nan 8.280 nan 0.000 0.577 234 N N 2.222 120.899 118.700 -0.038 0.000 2.472 234 N HA 0.104 4.842 4.740 -0.003 0.000 0.277 234 N C -0.155 175.334 175.510 -0.035 0.000 1.081 234 N CA -0.342 52.714 53.050 0.009 0.000 0.973 234 N CB 1.128 39.619 38.487 0.007 0.000 1.105 234 N HN 0.166 nan 8.380 nan 0.000 0.470 235 K N 1.172 121.616 120.400 0.073 0.000 2.154 235 K HA 0.136 4.454 4.320 -0.003 0.000 0.264 235 K C 0.147 176.882 176.600 0.224 0.000 1.008 235 K CA -0.424 55.924 56.287 0.101 0.000 0.937 235 K CB 0.607 33.138 32.500 0.051 0.000 1.002 235 K HN 0.403 nan 8.250 nan 0.000 0.469 236 N N 1.095 119.932 118.700 0.228 0.000 2.402 236 N HA 0.077 4.815 4.740 -0.003 0.000 0.252 236 N C 0.653 176.200 175.510 0.063 0.000 1.118 236 N CA 0.073 53.234 53.050 0.186 0.000 0.945 236 N CB 0.683 39.281 38.487 0.185 0.000 1.147 236 N HN 0.669 nan 8.380 nan 0.000 0.495 237 G N 2.700 111.468 108.800 -0.053 0.000 2.813 237 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.209 237 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.209 237 G C 0.328 175.068 174.900 -0.266 0.000 1.150 237 G CA -0.161 44.834 45.100 -0.176 0.000 0.785 237 G HN 0.484 nan 8.290 nan 0.000 0.535 238 F N 1.343 121.212 119.950 -0.136 0.000 2.471 238 F HA 0.393 4.918 4.527 -0.003 0.000 0.353 238 F C 0.699 176.444 175.800 -0.092 0.000 1.113 238 F CA 0.008 57.919 58.000 -0.149 0.000 1.262 238 F CB 1.055 39.939 39.000 -0.193 0.000 1.146 238 F HN -0.242 nan 8.300 nan 0.000 0.578 239 K N 3.566 124.022 120.400 0.092 0.000 2.435 239 K HA 0.437 4.755 4.320 -0.003 0.000 0.251 239 K C -0.797 175.824 176.600 0.036 0.000 0.954 239 K CA -0.930 55.382 56.287 0.041 0.000 0.820 239 K CB 2.164 34.670 32.500 0.010 0.000 1.292 239 K HN 0.506 nan 8.250 nan 0.000 0.436 240 L N 1.715 122.944 121.223 0.010 0.000 2.615 240 L HA 0.073 4.411 4.340 -0.003 0.000 0.284 240 L C 1.157 178.031 176.870 0.007 0.000 1.237 240 L CA 1.009 55.844 54.840 -0.008 0.000 0.905 240 L CB -0.722 41.326 42.059 -0.018 0.000 1.149 240 L HN 0.950 nan 8.230 nan 0.000 0.499 244 L N -2.360 119.093 121.223 0.383 0.000 2.816 244 L HA 0.621 4.959 4.340 -0.003 0.000 0.262 244 L C -1.373 175.731 176.870 0.391 0.000 1.106 244 L CA -1.139 53.881 54.840 0.301 0.000 0.973 244 L CB 1.577 43.863 42.059 0.377 0.000 1.570 244 L HN 0.514 nan 8.230 nan 0.000 0.379 245 E N -0.785 119.578 120.200 0.272 0.000 2.227 245 E HA 0.781 5.129 4.350 -0.003 0.000 0.268 245 E C -0.822 175.906 176.600 0.213 0.000 0.907 245 E CA -0.845 55.747 56.400 0.320 0.000 0.786 245 E CB 2.319 32.268 29.700 0.415 0.000 1.191 245 E HN 0.965 nan 8.360 nan 0.000 0.411 246 G N 1.157 110.138 108.800 0.300 0.000 2.601 246 G HA2 0.406 4.364 3.960 -0.003 0.000 0.291 246 G HA3 0.406 4.364 3.960 -0.003 0.000 0.291 246 G C -0.800 174.277 174.900 0.295 0.000 1.456 246 G CA -0.978 44.266 45.100 0.240 0.000 0.804 246 G HN 0.585 nan 8.290 nan 0.000 0.499 247 I N -1.106 119.530 120.570 0.110 0.000 2.779 247 I HA 0.501 4.669 4.170 -0.003 0.000 0.285 247 I C -0.474 175.646 176.117 0.005 0.000 1.134 247 I CA -0.516 60.759 61.300 -0.042 0.000 1.398 247 I CB 1.216 39.147 38.000 -0.115 0.000 1.404 247 I HN 0.295 nan 8.210 nan 0.000 0.587 248 D N 6.315 126.758 120.400 0.072 0.000 2.317 248 D HA 0.265 4.903 4.640 -0.003 0.000 0.252 248 D C -1.725 174.475 176.300 -0.167 0.000 1.174 248 D CA -2.582 51.386 54.000 -0.052 0.000 0.866 248 D CB 1.517 42.310 40.800 -0.011 0.000 1.127 248 D HN 0.314 nan 8.370 nan 0.000 0.467 249 P HA -0.164 nan 4.420 nan 0.000 0.219 249 P C 1.055 178.277 177.300 -0.129 0.000 1.146 249 P CA 0.969 63.922 63.100 -0.245 0.000 0.808 249 P CB 0.381 31.878 31.700 -0.338 0.000 0.779 250 Q N -0.889 118.832 119.800 -0.132 0.000 2.245 250 Q HA -0.068 4.270 4.340 -0.003 0.000 0.201 250 Q C 0.407 176.269 176.000 -0.230 0.000 0.955 250 Q CA 1.161 56.883 55.803 -0.136 0.000 0.870 250 Q CB -0.178 28.517 28.738 -0.071 0.000 0.945 250 Q HN 0.385 nan 8.270 nan 0.000 0.461 251 H N -0.567 118.445 119.070 -0.096 0.000 2.448 251 H HA 0.210 4.764 4.556 -0.003 0.000 0.237 251 H C -2.068 173.256 175.328 -0.006 0.000 1.391 251 H CA -1.651 54.373 56.048 -0.040 0.000 1.477 251 H CB 1.452 31.197 29.762 -0.029 0.000 1.520 251 H HN 0.177 nan 8.280 nan 0.000 0.502 252 P HA -0.106 nan 4.420 nan 0.000 0.239 252 P C 0.988 178.372 177.300 0.139 0.000 1.184 252 P CA 0.549 63.742 63.100 0.155 0.000 0.760 252 P CB 0.225 32.064 31.700 0.231 0.000 0.884 256 F N 2.217 122.272 119.950 0.174 0.000 2.603 256 F HA 0.634 5.159 4.527 -0.003 0.000 0.317 256 F C -0.524 175.300 175.800 0.039 0.000 1.066 256 F CA -1.194 56.849 58.000 0.073 0.000 0.941 256 F CB 1.249 40.395 39.000 0.244 0.000 1.291 256 F HN 0.120 nan 8.300 nan 0.000 0.472 257 I N 3.702 124.322 120.570 0.085 0.000 2.533 257 I HA 0.217 4.385 4.170 -0.003 0.000 0.284 257 I C -0.223 175.981 176.117 0.146 0.000 1.109 257 I CA -0.021 61.303 61.300 0.039 0.000 1.412 257 I CB -0.348 37.439 38.000 -0.355 0.000 1.396 257 I HN 0.358 nan 8.210 nan 0.000 0.543 258 L N 5.883 127.208 121.223 0.171 0.000 2.370 258 L HA 0.596 4.934 4.340 -0.003 0.000 0.266 258 L C -0.032 176.907 176.870 0.114 0.000 1.002 258 L CA -0.515 54.349 54.840 0.040 0.000 0.818 258 L CB 2.414 44.414 42.059 -0.097 0.000 1.325 258 L HN 0.461 nan 8.230 nan 0.000 0.418 259 T N 0.730 115.319 114.554 0.058 0.000 2.841 259 T HA 0.379 4.727 4.350 -0.003 0.000 0.283 259 T C -0.350 174.327 174.700 -0.038 0.000 1.000 259 T CA -0.486 61.664 62.100 0.084 0.000 0.977 259 T CB 2.227 71.190 68.868 0.158 0.000 0.979 259 T HN 0.184 nan 8.240 nan 0.000 0.446 260 V N 3.206 123.092 119.914 -0.046 0.000 2.421 260 V HA 0.285 4.402 4.120 -0.003 0.000 0.271 260 V C 1.198 177.218 176.094 -0.124 0.000 1.031 260 V CA 0.200 62.422 62.300 -0.131 0.000 1.032 260 V CB 0.237 32.020 31.823 -0.066 0.000 1.009 260 V HN 1.155 nan 8.190 nan 0.000 0.477 261 A N 4.405 127.104 122.820 -0.203 0.000 2.115 261 A HA 0.293 4.611 4.320 -0.003 0.000 0.211 261 A C 0.785 178.252 177.584 -0.195 0.000 1.169 261 A CA 0.372 52.295 52.037 -0.190 0.000 0.787 261 A CB 0.256 19.128 19.000 -0.213 0.000 0.858 261 A HN 0.759 nan 8.150 nan 0.000 0.474 262 E N -1.292 118.755 120.200 -0.256 0.000 2.388 262 E HA 0.509 4.857 4.350 -0.003 0.000 0.280 262 E C -2.177 174.328 176.600 -0.159 0.000 1.019 262 E CA -0.475 55.813 56.400 -0.186 0.000 0.806 262 E CB 2.129 31.713 29.700 -0.193 0.000 1.246 262 E HN -0.029 nan 8.360 nan 0.000 0.443 263 V N 1.867 121.771 119.914 -0.017 0.000 2.656 263 V HA 0.521 4.639 4.120 -0.003 0.000 0.307 263 V C -0.937 175.233 176.094 0.126 0.000 1.051 263 V CA -0.758 61.575 62.300 0.056 0.000 0.893 263 V CB 1.664 33.509 31.823 0.036 0.000 0.999 263 V HN 0.803 nan 8.190 nan 0.000 0.426 264 C N 4.688 124.108 119.300 0.200 0.000 2.660 264 C HA 0.715 5.173 4.460 -0.003 0.000 0.336 264 C C 1.018 176.058 174.990 0.083 0.000 1.058 264 C CA 0.511 59.571 59.018 0.069 0.000 1.368 264 C CB -0.448 27.260 27.740 -0.053 0.000 1.884 264 C HN 1.626 nan 8.230 nan 0.000 0.454 265 G N 4.581 113.400 108.800 0.031 0.000 2.596 265 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.304 265 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.304 265 G C 0.253 175.226 174.900 0.121 0.000 1.189 265 G CA 1.150 46.276 45.100 0.043 0.000 0.986 265 G HN 1.147 nan 8.290 nan 0.000 0.548 266 Y N 4.251 124.499 120.300 -0.087 0.000 2.495 266 Y HA 0.458 5.006 4.550 -0.004 0.000 0.293 266 Y C 1.550 177.529 175.900 0.132 0.000 1.186 266 Y CA 0.194 58.274 58.100 -0.034 0.000 1.266 266 Y CB -0.029 38.318 38.460 -0.187 0.000 1.101 266 Y HN 0.335 nan 8.280 nan 0.000 0.517 267 R N 0.848 121.478 120.500 0.217 0.000 2.832 267 R HA 0.724 5.062 4.340 -0.003 0.000 0.271 267 R C -1.359 175.088 176.300 0.244 0.000 0.996 267 R CA -1.076 55.188 56.100 0.273 0.000 0.977 267 R CB 2.272 32.853 30.300 0.468 0.000 1.168 267 R HN 0.197 nan 8.270 nan 0.000 0.482 268 L N -1.818 119.491 121.223 0.143 0.000 2.466 268 L HA 0.658 4.996 4.340 -0.003 0.000 0.258 268 L C -0.699 175.876 176.870 -0.491 0.000 0.973 268 L CA -1.194 53.557 54.840 -0.148 0.000 0.826 268 L CB 2.243 44.107 42.059 -0.325 0.000 1.372 268 L HN 0.454 nan 8.230 nan 0.000 0.409 269 R N 2.234 122.142 120.500 -0.986 0.000 2.265 269 R HA 0.748 5.086 4.340 -0.003 0.000 0.319 269 R C -1.447 174.362 176.300 -0.819 0.000 1.006 269 R CA -0.447 54.864 56.100 -1.314 0.000 0.880 269 R CB 1.044 30.357 30.300 -1.646 0.000 1.077 269 R HN 0.781 nan 8.270 nan 0.000 0.454 270 L N 3.544 124.214 121.223 -0.922 0.000 2.325 270 L HA 0.413 4.751 4.340 -0.003 0.000 0.278 270 L C -0.465 176.033 176.870 -0.620 0.000 1.023 270 L CA -1.001 53.343 54.840 -0.826 0.000 0.811 270 L CB 1.632 42.968 42.059 -1.205 0.000 1.249 270 L HN 0.684 nan 8.230 nan 0.000 0.431 271 H N 1.764 120.581 119.070 -0.421 0.000 2.495 271 H HA 0.428 4.982 4.556 -0.003 0.000 0.348 271 H C -1.321 173.949 175.328 -0.097 0.000 1.113 271 H CA -0.584 55.357 56.048 -0.178 0.000 1.195 271 H CB 1.226 30.938 29.762 -0.083 0.000 1.521 271 H HN 0.266 nan 8.280 nan 0.000 0.509 272 F N 3.392 122.989 119.950 -0.589 0.000 2.404 272 F HA 0.126 4.651 4.527 -0.004 0.000 0.359 272 F C 0.268 175.906 175.800 -0.270 0.000 1.134 272 F CA -0.484 57.351 58.000 -0.276 0.000 1.160 272 F CB 0.176 39.053 39.000 -0.205 0.000 1.186 272 F HN 0.585 nan 8.300 nan 0.000 0.526 273 D N 2.507 122.988 120.400 0.135 0.000 2.586 273 D HA 0.254 4.892 4.640 -0.003 0.000 0.234 273 D C 1.176 177.564 176.300 0.148 0.000 1.132 273 D CA 1.705 55.836 54.000 0.219 0.000 0.860 273 D CB 0.675 41.621 40.800 0.243 0.000 1.159 273 D HN 0.827 nan 8.370 nan 0.000 0.490 274 G N 1.260 110.136 108.800 0.127 0.000 2.253 274 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.251 274 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.251 274 G C 0.110 174.841 174.900 -0.281 0.000 0.998 274 G CA 0.050 45.094 45.100 -0.093 0.000 0.621 274 G HN 0.485 nan 8.290 nan 0.000 0.524 275 Y N 0.839 121.206 120.300 0.111 0.000 2.545 275 Y HA 0.698 5.246 4.550 -0.003 0.000 0.324 275 Y C 1.155 177.159 175.900 0.172 0.000 1.220 275 Y CA -0.084 58.079 58.100 0.105 0.000 1.290 275 Y CB 1.166 39.646 38.460 0.034 0.000 1.355 275 Y HN 0.161 nan 8.280 nan 0.000 0.516 276 S N 1.169 117.084 115.700 0.358 0.000 2.572 276 S HA -0.036 4.432 4.470 -0.003 0.000 0.279 276 S C 1.198 175.919 174.600 0.200 0.000 1.341 276 S CA -0.554 57.758 58.200 0.187 0.000 1.043 276 S CB 0.441 63.636 63.200 -0.008 0.000 0.887 276 S HN 0.787 nan 8.310 nan 0.000 0.516 277 E N 3.029 123.363 120.200 0.223 0.000 2.333 277 E HA -0.151 4.197 4.350 -0.003 0.000 0.198 277 E C 2.077 178.718 176.600 0.068 0.000 1.007 277 E CA 1.409 57.943 56.400 0.223 0.000 0.845 277 E CB -1.388 28.372 29.700 0.100 0.000 0.766 277 E HN 0.802 nan 8.360 nan 0.000 0.507 278 C N 0.763 120.009 119.300 -0.090 0.000 2.409 278 C HA -0.013 4.445 4.460 -0.003 0.000 0.284 278 C C 2.087 176.975 174.990 -0.170 0.000 1.354 278 C CA 0.573 59.486 59.018 -0.175 0.000 1.787 278 C CB -1.476 26.098 27.740 -0.276 0.000 1.900 278 C HN 0.317 nan 8.230 nan 0.000 0.520 279 H N 0.485 119.624 119.070 0.115 0.000 2.539 279 H HA 0.236 4.790 4.556 -0.003 0.000 0.269 279 H C -0.134 175.401 175.328 0.345 0.000 0.980 279 H CA 0.236 56.374 56.048 0.150 0.000 1.152 279 H CB -0.527 29.236 29.762 0.001 0.000 1.407 279 H HN 0.544 nan 8.280 nan 0.000 0.564 280 D N 1.508 122.099 120.400 0.318 0.000 2.449 280 D HA 0.121 4.759 4.640 -0.003 0.000 0.236 280 D C 0.494 176.925 176.300 0.218 0.000 1.149 280 D CA 0.502 54.607 54.000 0.175 0.000 0.878 280 D CB 0.481 41.284 40.800 0.005 0.000 1.198 280 D HN 0.229 nan 8.370 nan 0.000 0.446 281 F N -1.629 118.251 119.950 -0.117 0.000 2.662 281 F HA 0.693 5.218 4.527 -0.003 0.000 0.312 281 F C -1.628 174.058 175.800 -0.189 0.000 1.113 281 F CA -1.458 56.510 58.000 -0.053 0.000 0.951 281 F CB 0.955 39.965 39.000 0.017 0.000 1.344 281 F HN 0.151 nan 8.300 nan 0.000 0.462 282 W N 2.425 123.770 121.300 0.075 0.000 2.520 282 W HA 0.721 5.379 4.660 -0.003 0.000 0.323 282 W C -0.732 175.813 176.519 0.043 0.000 1.062 282 W CA -0.804 56.522 57.345 -0.033 0.000 1.215 282 W CB 1.976 31.455 29.460 0.031 0.000 1.340 282 W HN 0.584 nan 8.180 nan 0.000 0.516 283 V N -0.050 119.953 119.914 0.147 0.000 3.130 283 V HA 0.590 4.708 4.120 -0.003 0.000 0.310 283 V C -0.502 175.619 176.094 0.046 0.000 1.158 283 V CA -1.579 60.773 62.300 0.088 0.000 1.029 283 V CB 1.574 33.379 31.823 -0.030 0.000 1.057 283 V HN 0.624 nan 8.190 nan 0.000 0.436 284 N N 0.839 119.553 118.700 0.023 0.000 2.483 284 N HA 0.589 5.327 4.740 -0.003 0.000 0.269 284 N C 1.128 176.466 175.510 -0.287 0.000 1.209 284 N CA -0.058 52.964 53.050 -0.047 0.000 0.969 284 N CB 1.467 40.015 38.487 0.102 0.000 1.173 284 N HN 1.003 nan 8.380 nan 0.000 0.475 285 A N 1.174 123.635 122.820 -0.597 0.000 2.121 285 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 285 A C 1.262 178.673 177.584 -0.289 0.000 1.154 285 A CA 1.088 52.818 52.037 -0.511 0.000 0.679 285 A CB -0.554 18.104 19.000 -0.569 0.000 0.795 285 A HN 0.819 nan 8.150 nan 0.000 0.458 286 N N -0.202 118.339 118.700 -0.265 0.000 2.276 286 N HA 0.044 4.782 4.740 -0.003 0.000 0.212 286 N C 0.132 175.634 175.510 -0.014 0.000 1.127 286 N CA 0.520 53.573 53.050 0.004 0.000 0.834 286 N CB -0.576 38.040 38.487 0.214 0.000 1.014 286 N HN 0.122 nan 8.380 nan 0.000 0.491 287 S N 1.813 117.461 115.700 -0.087 0.000 2.549 287 S HA 0.120 4.588 4.470 -0.003 0.000 0.286 287 S C -1.416 173.109 174.600 -0.125 0.000 1.314 287 S CA -0.873 57.266 58.200 -0.102 0.000 1.062 287 S CB 0.689 63.807 63.200 -0.136 0.000 0.865 287 S HN 0.254 nan 8.310 nan 0.000 0.498 288 P HA 0.205 nan 4.420 nan 0.000 0.257 288 P C -0.202 176.861 177.300 -0.395 0.000 1.281 288 P CA 0.161 63.130 63.100 -0.218 0.000 0.826 288 P CB 0.155 31.750 31.700 -0.174 0.000 1.237 289 D N 0.568 120.749 120.400 -0.366 0.000 2.342 289 D HA 0.157 4.795 4.640 -0.003 0.000 0.221 289 D C 1.017 177.072 176.300 -0.407 0.000 1.101 289 D CA 0.239 54.011 54.000 -0.380 0.000 0.837 289 D CB 0.788 41.450 40.800 -0.230 0.000 0.938 289 D HN 0.391 nan 8.370 nan 0.000 0.508 290 I N -2.571 117.652 120.570 -0.578 0.000 2.892 290 I HA 0.513 4.681 4.170 -0.003 0.000 0.306 290 I C -0.752 174.846 176.117 -0.864 0.000 1.078 290 I CA -0.816 60.213 61.300 -0.450 0.000 1.032 290 I CB 2.668 40.628 38.000 -0.067 0.000 1.229 290 I HN -0.253 nan 8.210 nan 0.000 0.435 291 H N 1.041 119.877 119.070 -0.390 0.000 3.046 291 H HA 0.460 5.014 4.556 -0.003 0.000 0.361 291 H C -2.842 171.726 175.328 -1.266 0.000 1.235 291 H CA -1.549 53.892 56.048 -1.011 0.000 1.146 291 H CB 2.359 31.275 29.762 -1.409 0.000 1.859 291 H HN 0.411 nan 8.280 nan 0.000 0.548 292 P HA 0.125 nan 4.420 nan 0.000 0.272 292 P C -0.230 176.848 177.300 -0.370 0.000 1.223 292 P CA -0.386 62.185 63.100 -0.882 0.000 0.784 292 P CB 0.421 31.774 31.700 -0.578 0.000 0.923 293 A N 1.888 124.426 122.820 -0.470 0.000 2.598 293 A HA 0.324 4.642 4.320 -0.003 0.000 0.239 293 A C 1.556 178.867 177.584 -0.455 0.000 1.032 293 A CA 1.129 52.658 52.037 -0.846 0.000 0.760 293 A CB -1.690 16.347 19.000 -1.604 0.000 0.946 293 A HN 0.919 nan 8.150 nan 0.000 0.512 294 G N 1.347 110.046 108.800 -0.168 0.000 2.232 294 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.226 294 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.226 294 G C 0.899 175.772 174.900 -0.045 0.000 0.996 294 G CA 0.977 46.042 45.100 -0.058 0.000 0.626 294 G HN 1.474 nan 8.290 nan 0.000 0.509 295 W N 2.022 123.246 121.300 -0.126 0.000 2.358 295 W HA 0.059 4.717 4.660 -0.003 0.000 0.303 295 W C 2.343 178.790 176.519 -0.120 0.000 1.208 295 W CA 2.866 60.119 57.345 -0.153 0.000 1.274 295 W CB -0.497 28.844 29.460 -0.199 0.000 1.138 295 W HN 0.537 nan 8.180 nan 0.000 0.515 296 F N 2.119 122.113 119.950 0.073 0.000 2.126 296 F HA -0.229 4.295 4.527 -0.003 0.000 0.299 296 F C 2.208 177.878 175.800 -0.217 0.000 1.096 296 F CA 2.103 59.990 58.000 -0.189 0.000 1.255 296 F CB -1.500 37.531 39.000 0.050 0.000 0.997 296 F HN 0.213 nan 8.300 nan 0.000 0.479 297 E N 1.206 120.818 120.200 -0.980 0.000 2.208 297 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 297 E C 1.648 178.027 176.600 -0.368 0.000 0.988 297 E CA 1.150 57.147 56.400 -0.671 0.000 0.828 297 E CB -0.510 28.730 29.700 -0.766 0.000 0.763 297 E HN 0.574 nan 8.360 nan 0.000 0.478 298 K N 0.459 120.638 120.400 -0.369 0.000 2.426 298 K HA 0.032 4.350 4.320 -0.003 0.000 0.193 298 K C 1.195 177.610 176.600 -0.309 0.000 1.028 298 K CA 1.252 57.378 56.287 -0.269 0.000 1.047 298 K CB 0.523 32.907 32.500 -0.194 0.000 0.821 298 K HN 0.267 nan 8.250 nan 0.000 0.513 299 T N -4.075 110.204 114.554 -0.458 0.000 3.144 299 T HA 0.249 4.597 4.350 -0.003 0.000 0.290 299 T C 0.992 175.392 174.700 -0.500 0.000 0.966 299 T CA 0.073 61.888 62.100 -0.475 0.000 0.907 299 T CB 0.937 69.326 68.868 -0.798 0.000 1.152 299 T HN 0.177 nan 8.240 nan 0.000 0.532 300 G N 1.396 109.951 108.800 -0.408 0.000 2.160 300 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.244 300 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.244 300 G C -0.347 174.253 174.900 -0.500 0.000 1.022 300 G CA -0.014 44.855 45.100 -0.384 0.000 0.741 300 G HN 0.800 nan 8.290 nan 0.000 0.508 301 H N -0.214 118.730 119.070 -0.209 0.000 2.499 301 H HA 0.611 5.165 4.556 -0.003 0.000 0.340 301 H C 0.394 175.760 175.328 0.063 0.000 1.148 301 H CA -0.535 55.444 56.048 -0.115 0.000 1.215 301 H CB 1.122 30.625 29.762 -0.432 0.000 1.529 301 H HN 0.191 nan 8.280 nan 0.000 0.510 302 K N 1.994 122.509 120.400 0.191 0.000 2.249 302 K HA 0.230 4.548 4.320 -0.003 0.000 0.280 302 K C -0.649 175.912 176.600 -0.066 0.000 1.033 302 K CA -0.483 55.849 56.287 0.076 0.000 0.946 302 K CB 1.183 33.711 32.500 0.047 0.000 1.005 302 K HN 0.274 nan 8.250 nan 0.000 0.469 303 L N 3.854 124.846 121.223 -0.384 0.000 2.275 303 L HA 0.161 4.499 4.340 -0.003 0.000 0.288 303 L C -0.562 175.999 176.870 -0.516 0.000 1.046 303 L CA -0.613 53.818 54.840 -0.681 0.000 0.805 303 L CB 1.343 42.587 42.059 -1.357 0.000 1.193 303 L HN 0.597 nan 8.230 nan 0.000 0.426 304 Q N 6.540 125.963 119.800 -0.628 0.000 2.361 304 Q HA 0.353 4.691 4.340 -0.003 0.000 0.250 304 Q C -2.229 173.467 176.000 -0.506 0.000 1.023 304 Q CA -1.775 53.650 55.803 -0.631 0.000 0.915 304 Q CB 1.020 29.062 28.738 -1.161 0.000 1.238 304 Q HN 0.424 nan 8.270 nan 0.000 0.451 305 P HA 0.313 nan 4.420 nan 0.000 0.277 305 P C -2.508 174.646 177.300 -0.243 0.000 1.271 305 P CA -1.798 61.007 63.100 -0.491 0.000 0.795 305 P CB -0.389 31.095 31.700 -0.360 0.000 1.101 306 P HA 0.036 nan 4.420 nan 0.000 0.266 306 P C -0.002 177.282 177.300 -0.027 0.000 1.193 306 P CA 0.144 63.147 63.100 -0.162 0.000 0.770 306 P CB 0.125 31.641 31.700 -0.307 0.000 0.836 307 K N 1.919 122.127 120.400 -0.320 0.000 2.504 307 K HA 0.072 4.390 4.320 -0.003 0.000 0.278 307 K C 1.252 177.829 176.600 -0.039 0.000 1.025 307 K CA 1.325 57.380 56.287 -0.388 0.000 1.093 307 K CB -0.851 31.113 32.500 -0.893 0.000 0.873 307 K HN 0.778 nan 8.250 nan 0.000 0.483 308 G N 2.771 111.589 108.800 0.030 0.000 2.241 308 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.244 308 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.244 308 G C -0.410 174.528 174.900 0.063 0.000 0.998 308 G CA 0.136 45.261 45.100 0.041 0.000 0.621 308 G HN 0.580 nan 8.290 nan 0.000 0.519 309 Y N 1.835 122.126 120.300 -0.014 0.000 2.300 309 Y HA 0.549 5.097 4.550 -0.003 0.000 0.328 309 Y C 1.177 177.076 175.900 -0.002 0.000 1.270 309 Y CA -0.345 57.758 58.100 0.005 0.000 1.352 309 Y CB 0.686 39.154 38.460 0.014 0.000 1.286 309 Y HN -0.036 nan 8.280 nan 0.000 0.536 310 K N 1.559 122.060 120.400 0.168 0.000 2.144 310 K HA 0.081 4.399 4.320 -0.003 0.000 0.270 310 K C 0.836 177.511 176.600 0.124 0.000 1.005 310 K CA -0.419 55.933 56.287 0.109 0.000 0.932 310 K CB 1.196 33.737 32.500 0.069 0.000 1.021 310 K HN 0.803 nan 8.250 nan 0.000 0.462 311 E N 2.003 122.234 120.200 0.053 0.000 2.065 311 E HA -0.288 4.060 4.350 -0.003 0.000 0.201 311 E C 1.407 178.069 176.600 0.104 0.000 1.016 311 E CA 1.760 58.178 56.400 0.031 0.000 0.818 311 E CB 0.201 29.895 29.700 -0.011 0.000 0.749 311 E HN 0.626 nan 8.360 nan 0.000 0.453 312 E N -0.006 120.250 120.200 0.092 0.000 2.204 312 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 312 E C 1.923 178.596 176.600 0.122 0.000 0.990 312 E CA 0.859 57.318 56.400 0.099 0.000 0.821 312 E CB 0.043 29.783 29.700 0.066 0.000 0.750 312 E HN 0.257 nan 8.360 nan 0.000 0.477 313 E N -0.461 119.827 120.200 0.147 0.000 2.150 313 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 313 E C 0.046 176.813 176.600 0.279 0.000 0.985 313 E CA 0.116 56.624 56.400 0.180 0.000 0.814 313 E CB 0.037 29.839 29.700 0.170 0.000 0.752 313 E HN 0.082 nan 8.360 nan 0.000 0.466 314 F N 1.203 121.241 119.950 0.147 0.000 2.456 314 F HA 0.164 4.689 4.527 -0.003 0.000 0.358 314 F C -0.274 175.536 175.800 0.018 0.000 1.095 314 F CA -0.138 57.865 58.000 0.005 0.000 1.216 314 F CB 1.042 39.869 39.000 -0.287 0.000 1.125 314 F HN -0.201 nan 8.300 nan 0.000 0.549 315 S N 5.478 120.723 115.700 -0.758 0.000 2.571 315 S HA 0.227 4.695 4.470 -0.003 0.000 0.284 315 S C 0.198 174.350 174.600 -0.746 0.000 1.128 315 S CA -0.847 57.068 58.200 -0.475 0.000 0.970 315 S CB 0.473 63.594 63.200 -0.132 0.000 1.039 315 S HN 0.880 nan 8.310 nan 0.000 0.485 316 W N 2.776 123.876 121.300 -0.333 0.000 2.335 316 W HA -0.162 4.496 4.660 -0.004 0.000 0.311 316 W C 2.898 179.401 176.519 -0.026 0.000 1.213 316 W CA 1.953 59.249 57.345 -0.082 0.000 1.274 316 W CB -0.332 29.220 29.460 0.153 0.000 1.148 316 W HN 0.953 nan 8.180 nan 0.000 0.498 317 S N -0.204 115.625 115.700 0.214 0.000 2.359 317 S HA -0.357 4.111 4.470 -0.003 0.000 0.223 317 S C 1.717 176.374 174.600 0.094 0.000 1.039 317 S CA 1.648 59.933 58.200 0.141 0.000 1.042 317 S CB -0.983 62.272 63.200 0.091 0.000 0.915 317 S HN 0.324 nan 8.310 nan 0.000 0.439 318 Q N 0.046 119.866 119.800 0.034 0.000 2.084 318 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 318 Q C 1.955 178.004 176.000 0.083 0.000 0.978 318 Q CA 1.714 57.539 55.803 0.037 0.000 0.844 318 Q CB -0.682 28.064 28.738 0.013 0.000 0.898 318 Q HN 0.725 nan 8.270 nan 0.000 0.426 319 Y N -0.020 120.201 120.300 -0.131 0.000 2.200 319 Y HA -0.117 4.431 4.550 -0.003 0.000 0.290 319 Y C 1.588 177.537 175.900 0.083 0.000 1.137 319 Y CA 1.409 59.468 58.100 -0.068 0.000 1.163 319 Y CB -0.114 38.176 38.460 -0.284 0.000 0.988 319 Y HN 0.124 nan 8.280 nan 0.000 0.518 320 L N -0.385 120.940 121.223 0.171 0.000 2.141 320 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 320 L C 2.665 179.558 176.870 0.038 0.000 1.094 320 L CA 1.529 56.441 54.840 0.121 0.000 0.763 320 L CB -0.515 41.678 42.059 0.224 0.000 0.908 320 L HN 0.107 nan 8.230 nan 0.000 0.437 321 R N -0.183 120.345 120.500 0.047 0.000 2.075 321 R HA -0.120 4.218 4.340 -0.003 0.000 0.232 321 R C 2.404 178.705 176.300 0.003 0.000 1.126 321 R CA 1.580 57.697 56.100 0.028 0.000 0.963 321 R CB -0.011 30.312 30.300 0.037 0.000 0.858 321 R HN 0.197 nan 8.270 nan 0.000 0.435 322 S N -0.372 115.323 115.700 -0.008 0.000 2.368 322 S HA -0.114 4.354 4.470 -0.003 0.000 0.224 322 S C 1.838 176.400 174.600 -0.064 0.000 1.029 322 S CA 1.803 59.995 58.200 -0.014 0.000 0.988 322 S CB -0.092 63.129 63.200 0.034 0.000 0.838 322 S HN 0.673 nan 8.310 nan 0.000 0.462 323 T N -0.933 113.528 114.554 -0.156 0.000 3.081 323 T HA 0.133 4.481 4.350 -0.003 0.000 0.255 323 T C 0.502 175.157 174.700 -0.074 0.000 1.113 323 T CA -0.115 61.887 62.100 -0.163 0.000 1.082 323 T CB -0.119 68.552 68.868 -0.328 0.000 0.939 323 T HN 0.145 nan 8.240 nan 0.000 0.506 324 R N 0.723 121.197 120.500 -0.043 0.000 3.502 324 R HA -0.110 4.228 4.340 -0.003 0.000 0.266 324 R C 0.239 176.540 176.300 0.002 0.000 1.077 324 R CA 0.764 56.859 56.100 -0.009 0.000 0.718 324 R CB -2.894 27.403 30.300 -0.005 0.000 1.120 324 R HN 0.776 nan 8.270 nan 0.000 0.457 325 A N 0.357 123.182 122.820 0.008 0.000 2.269 325 A HA 0.582 4.900 4.320 -0.003 0.000 0.327 325 A C 0.114 177.740 177.584 0.071 0.000 1.112 325 A CA -0.489 51.572 52.037 0.040 0.000 0.865 325 A CB 1.137 20.168 19.000 0.051 0.000 1.227 325 A HN 0.278 nan 8.150 nan 0.000 0.498 326 Q N 0.491 120.336 119.800 0.075 0.000 2.293 326 Q HA 0.590 4.928 4.340 -0.003 0.000 0.261 326 Q C -0.352 175.701 176.000 0.087 0.000 0.960 326 Q CA -0.735 55.109 55.803 0.068 0.000 0.882 326 Q CB 1.472 30.236 28.738 0.043 0.000 1.275 326 Q HN 0.969 nan 8.270 nan 0.000 0.445 327 A N 2.880 125.731 122.820 0.052 0.000 2.450 327 A HA 0.513 4.831 4.320 -0.003 0.000 0.255 327 A C 0.097 177.690 177.584 0.015 0.000 1.096 327 A CA 0.224 52.255 52.037 -0.010 0.000 0.778 327 A CB 0.172 19.071 19.000 -0.168 0.000 1.031 327 A HN 0.903 nan 8.150 nan 0.000 0.494 328 A N 4.675 127.544 122.820 0.081 0.000 2.584 328 A HA 0.432 4.750 4.320 -0.003 0.000 0.239 328 A C -2.096 175.523 177.584 0.059 0.000 1.043 328 A CA -0.537 51.555 52.037 0.093 0.000 0.756 328 A CB -0.755 18.440 19.000 0.325 0.000 0.963 328 A HN 0.649 nan 8.150 nan 0.000 0.511 329 P HA 0.119 nan 4.420 nan 0.000 0.269 329 P C 0.506 177.776 177.300 -0.051 0.000 1.209 329 P CA -0.249 62.778 63.100 -0.122 0.000 0.776 329 P CB 0.556 32.094 31.700 -0.271 0.000 0.876 330 K N 1.543 121.975 120.400 0.054 0.000 2.113 330 K HA -0.226 4.092 4.320 -0.003 0.000 0.208 330 K C 1.880 178.590 176.600 0.184 0.000 1.047 330 K CA 1.600 57.985 56.287 0.162 0.000 0.928 330 K CB -0.508 32.057 32.500 0.109 0.000 0.716 330 K HN 0.719 nan 8.250 nan 0.000 0.446 331 H N 0.660 119.785 119.070 0.091 0.000 2.543 331 H HA -0.039 4.515 4.556 -0.003 0.000 0.286 331 H C 1.724 177.031 175.328 -0.034 0.000 1.037 331 H CA 0.686 56.757 56.048 0.039 0.000 1.250 331 H CB -0.347 29.418 29.762 0.004 0.000 1.373 331 H HN 0.182 nan 8.280 nan 0.000 0.580 332 L N -0.092 120.867 121.223 -0.439 0.000 2.291 332 L HA 0.014 4.351 4.340 -0.003 0.000 0.214 332 L C 0.295 176.917 176.870 -0.413 0.000 1.120 332 L CA 0.425 54.896 54.840 -0.615 0.000 0.799 332 L CB -0.225 41.038 42.059 -1.328 0.000 0.925 332 L HN 0.036 nan 8.230 nan 0.000 0.446 333 F N -0.733 119.171 119.950 -0.077 0.000 2.405 333 F HA 0.121 4.646 4.527 -0.004 0.000 0.355 333 F C 1.196 176.994 175.800 -0.003 0.000 1.121 333 F CA -0.547 57.442 58.000 -0.017 0.000 1.112 333 F CB 1.152 40.121 39.000 -0.051 0.000 1.126 333 F HN -0.286 nan 8.300 nan 0.000 0.481 334 V N -0.107 119.892 119.914 0.142 0.000 2.548 334 V HA -0.055 4.063 4.120 -0.003 0.000 0.249 334 V C 0.767 176.922 176.094 0.101 0.000 1.055 334 V CA 1.304 63.668 62.300 0.107 0.000 1.065 334 V CB -0.203 31.666 31.823 0.078 0.000 0.681 334 V HN 0.586 nan 8.190 nan 0.000 0.462 335 S N 0.297 116.049 115.700 0.087 0.000 2.498 335 S HA 0.498 4.966 4.470 -0.003 0.000 0.324 335 S C 0.122 174.769 174.600 0.078 0.000 1.071 335 S CA -0.553 57.691 58.200 0.074 0.000 1.113 335 S CB 1.122 64.346 63.200 0.041 0.000 0.976 335 S HN 0.654 nan 8.310 nan 0.000 0.462 336 Q N 2.541 122.346 119.800 0.009 0.000 2.135 336 Q HA 0.300 4.638 4.340 -0.003 0.000 0.222 336 Q C -0.044 175.931 176.000 -0.042 0.000 0.808 336 Q CA -0.287 55.456 55.803 -0.099 0.000 1.049 336 Q CB 0.800 29.323 28.738 -0.359 0.000 1.168 336 Q HN 0.779 nan 8.270 nan 0.000 0.483 337 S N 0.193 115.991 115.700 0.163 0.000 3.698 337 S HA -0.212 4.256 4.470 -0.003 0.000 0.338 337 S C 0.214 174.956 174.600 0.236 0.000 1.089 337 S CA 0.938 59.269 58.200 0.219 0.000 0.991 337 S CB -1.653 61.699 63.200 0.253 0.000 0.909 337 S HN 0.670 nan 8.310 nan 0.000 0.485 338 H N -0.445 118.717 119.070 0.153 0.000 2.874 338 H HA 0.195 4.749 4.556 -0.003 0.000 0.264 338 H C 1.240 176.629 175.328 0.101 0.000 1.007 338 H CA 0.367 56.481 56.048 0.111 0.000 1.207 338 H CB 0.623 30.448 29.762 0.105 0.000 1.487 338 H HN 0.558 nan 8.280 nan 0.000 0.505 339 S N 1.705 117.541 115.700 0.227 0.000 2.687 339 S HA 0.334 4.802 4.470 -0.003 0.000 0.283 339 S C -2.522 172.167 174.600 0.149 0.000 1.170 339 S CA -1.611 56.689 58.200 0.166 0.000 1.008 339 S CB 1.769 65.057 63.200 0.146 0.000 1.026 339 S HN -0.017 nan 8.310 nan 0.000 0.541 340 P HA 0.294 nan 4.420 nan 0.000 0.268 340 P C -2.502 174.881 177.300 0.138 0.000 1.205 340 P CA -0.976 62.197 63.100 0.121 0.000 0.771 340 P CB -0.392 31.373 31.700 0.107 0.000 0.858 341 P HA 0.276 nan 4.420 nan 0.000 0.276 341 P C -2.509 174.897 177.300 0.177 0.000 1.261 341 P CA -2.041 61.159 63.100 0.167 0.000 0.800 341 P CB -0.808 30.984 31.700 0.155 0.000 1.066 342 P HA 0.177 nan 4.420 nan 0.000 0.271 342 P C -0.038 177.405 177.300 0.238 0.000 1.233 342 P CA 0.095 63.329 63.100 0.224 0.000 0.764 342 P CB 0.256 32.122 31.700 0.276 0.000 0.825 343 L N 2.926 124.294 121.223 0.241 0.000 2.559 343 L HA 0.152 4.490 4.340 -0.003 0.000 0.274 343 L C 1.816 178.789 176.870 0.173 0.000 1.205 343 L CA 1.065 56.061 54.840 0.259 0.000 0.907 343 L CB -0.754 41.502 42.059 0.330 0.000 1.153 343 L HN 0.810 nan 8.230 nan 0.000 0.490 344 G N 2.793 111.616 108.800 0.039 0.000 2.225 344 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.254 344 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.254 344 G C 0.039 174.567 174.900 -0.620 0.000 0.988 344 G CA -0.413 44.417 45.100 -0.449 0.000 0.625 344 G HN 0.415 nan 8.290 nan 0.000 0.527 345 F N 2.868 122.574 119.950 -0.407 0.000 2.334 345 F HA 0.518 5.043 4.527 -0.004 0.000 0.365 345 F C 0.686 176.309 175.800 -0.294 0.000 1.124 345 F CA -0.552 57.131 58.000 -0.529 0.000 1.166 345 F CB 1.092 39.489 39.000 -1.005 0.000 1.355 345 F HN -0.018 nan 8.300 nan 0.000 0.532 346 Q N 1.984 121.713 119.800 -0.119 0.000 2.222 346 Q HA 0.350 4.688 4.340 -0.003 0.000 0.252 346 Q C -0.121 175.860 176.000 -0.032 0.000 0.926 346 Q CA -0.879 54.897 55.803 -0.045 0.000 0.899 346 Q CB 2.702 31.407 28.738 -0.054 0.000 1.250 346 Q HN 0.280 nan 8.270 nan 0.000 0.441 347 V N 1.803 121.722 119.914 0.009 0.000 2.625 347 V HA 0.251 4.369 4.120 -0.003 0.000 0.305 347 V C 0.987 177.078 176.094 -0.006 0.000 1.055 347 V CA 1.595 63.903 62.300 0.012 0.000 1.209 347 V CB -0.718 31.116 31.823 0.019 0.000 0.877 347 V HN 1.002 nan 8.190 nan 0.000 0.489 351 L N -2.646 118.647 121.223 0.116 0.000 2.933 351 L HA 0.589 4.927 4.340 -0.003 0.000 0.271 351 L C -1.570 175.455 176.870 0.259 0.000 1.071 351 L CA -1.091 53.810 54.840 0.103 0.000 0.938 351 L CB 1.959 44.166 42.059 0.246 0.000 1.534 351 L HN 0.557 nan 8.230 nan 0.000 0.396 352 E N 0.460 120.798 120.200 0.230 0.000 2.171 352 E HA 0.778 5.126 4.350 -0.003 0.000 0.271 352 E C -1.022 175.707 176.600 0.216 0.000 0.916 352 E CA -0.793 55.794 56.400 0.312 0.000 0.774 352 E CB 2.219 32.139 29.700 0.366 0.000 1.128 352 E HN 0.790 nan 8.360 nan 0.000 0.403 353 A N 2.325 125.292 122.820 0.245 0.000 2.515 353 A HA 0.498 4.816 4.320 -0.003 0.000 0.298 353 A C -0.825 177.006 177.584 0.413 0.000 1.059 353 A CA -0.676 51.520 52.037 0.264 0.000 0.698 353 A CB 1.313 20.379 19.000 0.110 0.000 1.289 353 A HN 0.388 nan 8.150 nan 0.000 0.404 354 V N 2.103 122.243 119.914 0.378 0.000 2.555 354 V HA 0.132 4.250 4.120 -0.003 0.000 0.286 354 V C 0.222 176.492 176.094 0.294 0.000 1.044 354 V CA -0.075 62.398 62.300 0.287 0.000 1.026 354 V CB 1.183 33.176 31.823 0.283 0.000 0.981 354 V HN 0.877 nan 8.190 nan 0.000 0.480 355 D N 5.431 125.809 120.400 -0.037 0.000 2.359 355 D HA 0.132 4.770 4.640 -0.003 0.000 0.250 355 D C 0.685 176.865 176.300 -0.201 0.000 1.264 355 D CA -0.037 53.747 54.000 -0.360 0.000 0.911 355 D CB 0.228 40.595 40.800 -0.722 0.000 1.056 355 D HN 0.444 nan 8.370 nan 0.000 0.499 359 P HA -0.106 nan 4.420 nan 0.000 0.234 359 P C 0.956 178.237 177.300 -0.032 0.000 1.167 359 P CA 0.890 63.948 63.100 -0.069 0.000 0.763 359 P CB 0.189 31.851 31.700 -0.063 0.000 0.835 360 S N -1.127 114.542 115.700 -0.051 0.000 2.515 360 S HA 0.017 4.485 4.470 -0.003 0.000 0.231 360 S C 0.848 175.433 174.600 -0.026 0.000 0.987 360 S CA 0.053 58.236 58.200 -0.028 0.000 0.936 360 S CB -0.902 62.275 63.200 -0.038 0.000 0.766 360 S HN 0.083 nan 8.310 nan 0.000 0.528 361 L N 2.115 123.297 121.223 -0.068 0.000 2.295 361 L HA 0.612 4.950 4.340 -0.003 0.000 0.285 361 L C -0.858 176.000 176.870 -0.021 0.000 1.035 361 L CA -0.892 53.895 54.840 -0.088 0.000 0.806 361 L CB 1.761 43.688 42.059 -0.221 0.000 1.214 361 L HN -0.019 nan 8.230 nan 0.000 0.426 362 V N 1.995 121.940 119.914 0.052 0.000 2.495 362 V HA 0.512 4.630 4.120 -0.003 0.000 0.298 362 V C -0.277 175.885 176.094 0.114 0.000 1.031 362 V CA -0.395 61.998 62.300 0.154 0.000 0.871 362 V CB 1.799 33.793 31.823 0.285 0.000 0.988 362 V HN 0.906 nan 8.190 nan 0.000 0.432 363 C N 3.264 122.667 119.300 0.172 0.000 2.994 363 C HA 0.610 5.068 4.460 -0.003 0.000 0.304 363 C C 0.049 175.147 174.990 0.180 0.000 1.273 363 C CA -1.024 58.060 59.018 0.109 0.000 1.537 363 C CB 1.811 29.599 27.740 0.080 0.000 2.001 363 C HN 0.594 nan 8.230 nan 0.000 0.471 364 V N 2.315 122.227 119.914 -0.004 0.000 2.585 364 V HA 0.502 4.620 4.120 -0.003 0.000 0.296 364 V C 0.612 176.791 176.094 0.141 0.000 1.035 364 V CA 0.831 63.124 62.300 -0.012 0.000 1.084 364 V CB 0.399 31.870 31.823 -0.587 0.000 0.953 364 V HN 1.165 nan 8.190 nan 0.000 0.483 365 A N 4.432 127.380 122.820 0.214 0.000 2.593 365 A HA 0.911 5.229 4.320 -0.003 0.000 0.290 365 A C -0.661 176.997 177.584 0.124 0.000 1.126 365 A CA -0.588 51.445 52.037 -0.007 0.000 0.695 365 A CB 2.113 20.883 19.000 -0.383 0.000 1.290 365 A HN 0.660 nan 8.150 nan 0.000 0.414 366 S N -0.765 114.958 115.700 0.037 0.000 2.549 366 S HA 0.561 5.029 4.470 -0.003 0.000 0.280 366 S C -0.884 173.741 174.600 0.042 0.000 1.109 366 S CA -0.521 57.737 58.200 0.097 0.000 0.905 366 S CB 1.783 65.079 63.200 0.161 0.000 1.081 366 S HN 0.843 nan 8.310 nan 0.000 0.477 367 V N 3.073 123.011 119.914 0.041 0.000 2.427 367 V HA 0.230 4.348 4.120 -0.003 0.000 0.268 367 V C 1.348 177.461 176.094 0.031 0.000 1.046 367 V CA 0.300 62.625 62.300 0.042 0.000 0.970 367 V CB 0.340 32.166 31.823 0.005 0.000 1.001 367 V HN 1.162 nan 8.190 nan 0.000 0.476 368 T N -0.682 113.875 114.554 0.005 0.000 3.010 368 T HA 0.236 4.584 4.350 -0.003 0.000 0.257 368 T C 0.148 174.858 174.700 0.017 0.000 1.020 368 T CA -0.122 61.971 62.100 -0.013 0.000 0.938 368 T CB 0.405 69.226 68.868 -0.078 0.000 1.049 368 T HN 0.542 nan 8.240 nan 0.000 0.522 369 D N 0.071 120.496 120.400 0.040 0.000 2.736 369 D HA 0.544 5.182 4.640 -0.003 0.000 0.223 369 D C -1.775 174.699 176.300 0.289 0.000 1.231 369 D CA -0.461 53.649 54.000 0.183 0.000 0.818 369 D CB 2.733 43.667 40.800 0.224 0.000 1.587 369 D HN 0.005 nan 8.370 nan 0.000 0.463 370 V N 2.186 122.349 119.914 0.414 0.000 2.569 370 V HA 0.537 4.655 4.120 -0.003 0.000 0.301 370 V C -0.676 175.713 176.094 0.492 0.000 1.044 370 V CA -0.662 61.905 62.300 0.446 0.000 0.874 370 V CB 1.977 33.973 31.823 0.288 0.000 1.002 370 V HN 0.429 nan 8.190 nan 0.000 0.424 371 V N 4.277 124.498 119.914 0.512 0.000 2.567 371 V HA 0.486 4.604 4.120 -0.003 0.000 0.298 371 V C 0.140 176.382 176.094 0.247 0.000 1.047 371 V CA -0.436 62.090 62.300 0.376 0.000 0.880 371 V CB 1.277 33.292 31.823 0.319 0.000 1.009 371 V HN 1.021 nan 8.190 nan 0.000 0.429 372 D N 3.189 123.722 120.400 0.222 0.000 3.608 372 D HA -0.267 4.371 4.640 -0.003 0.000 0.152 372 D C 1.563 177.967 176.300 0.174 0.000 0.971 372 D CA 2.034 56.139 54.000 0.174 0.000 1.072 372 D CB -0.691 40.188 40.800 0.133 0.000 0.507 372 D HN 0.858 nan 8.370 nan 0.000 0.520 373 S N 0.999 116.783 115.700 0.139 0.000 2.631 373 S HA 0.178 4.646 4.470 -0.003 0.000 0.217 373 S C 0.799 175.491 174.600 0.154 0.000 0.958 373 S CA 0.229 58.513 58.200 0.141 0.000 0.920 373 S CB 0.426 63.690 63.200 0.107 0.000 0.776 373 S HN 0.292 nan 8.310 nan 0.000 0.517 374 R N 0.195 120.806 120.500 0.184 0.000 2.873 374 R HA 0.708 5.046 4.340 -0.003 0.000 0.264 374 R C -1.156 175.396 176.300 0.421 0.000 1.026 374 R CA -0.882 55.331 56.100 0.189 0.000 1.002 374 R CB 1.294 31.687 30.300 0.155 0.000 1.174 374 R HN 0.433 nan 8.270 nan 0.000 0.488 375 F N -0.939 119.172 119.950 0.269 0.000 2.613 375 F HA 0.582 5.107 4.527 -0.004 0.000 0.314 375 F C -1.324 174.429 175.800 -0.077 0.000 1.075 375 F CA -1.543 56.554 58.000 0.162 0.000 0.945 375 F CB 0.909 39.897 39.000 -0.021 0.000 1.310 375 F HN 0.190 nan 8.300 nan 0.000 0.467 376 L N 2.799 123.851 121.223 -0.284 0.000 2.282 376 L HA 0.694 5.032 4.340 -0.003 0.000 0.288 376 L C -1.035 175.643 176.870 -0.321 0.000 1.033 376 L CA -0.622 53.761 54.840 -0.760 0.000 0.807 376 L CB 1.484 42.895 42.059 -1.080 0.000 1.209 376 L HN 0.631 nan 8.230 nan 0.000 0.423 377 V N 5.066 124.709 119.914 -0.452 0.000 2.407 377 V HA 0.334 4.452 4.120 -0.003 0.000 0.278 377 V C -0.704 175.093 176.094 -0.494 0.000 1.037 377 V CA -0.513 61.509 62.300 -0.464 0.000 0.900 377 V CB 1.076 32.425 31.823 -0.791 0.000 0.983 377 V HN 0.851 nan 8.190 nan 0.000 0.459 378 H N 4.329 123.125 119.070 -0.456 0.000 2.572 378 H HA 0.579 5.133 4.556 -0.003 0.000 0.359 378 H C -1.292 173.822 175.328 -0.356 0.000 1.134 378 H CA -0.937 54.935 56.048 -0.294 0.000 1.187 378 H CB 1.324 31.028 29.762 -0.097 0.000 1.597 378 H HN 0.447 nan 8.280 nan 0.000 0.524 379 F N 2.908 122.510 119.950 -0.580 0.000 2.404 379 F HA 0.175 4.699 4.527 -0.004 0.000 0.358 379 F C 0.181 175.805 175.800 -0.292 0.000 1.120 379 F CA -0.772 57.047 58.000 -0.301 0.000 1.144 379 F CB 0.559 39.422 39.000 -0.229 0.000 1.133 379 F HN 0.541 nan 8.300 nan 0.000 0.495 380 D N 3.114 123.576 120.400 0.103 0.000 2.520 380 D HA -0.077 4.561 4.640 -0.003 0.000 0.243 380 D C 0.893 177.274 176.300 0.134 0.000 1.160 380 D CA 0.973 55.074 54.000 0.169 0.000 0.877 380 D CB 0.042 40.980 40.800 0.230 0.000 1.150 380 D HN 0.557 nan 8.370 nan 0.000 0.494 381 N N 0.836 119.628 118.700 0.153 0.000 2.741 381 N HA -0.176 4.562 4.740 -0.003 0.000 0.251 381 N C -1.021 174.427 175.510 -0.103 0.000 1.112 381 N CA 0.562 53.630 53.050 0.030 0.000 0.750 381 N CB -0.553 37.878 38.487 -0.094 0.000 1.119 381 N HN 0.460 nan 8.380 nan 0.000 0.561 382 W N 0.440 121.770 121.300 0.051 0.000 2.497 382 W HA 0.352 5.010 4.660 -0.003 0.000 0.359 382 W C 0.740 177.387 176.519 0.212 0.000 1.131 382 W CA -0.554 56.837 57.345 0.078 0.000 1.280 382 W CB 0.436 29.880 29.460 -0.027 0.000 1.319 382 W HN -0.015 nan 8.180 nan 0.000 0.626 383 D N 1.693 122.436 120.400 0.573 0.000 2.571 383 D HA -0.157 4.481 4.640 -0.003 0.000 0.231 383 D C 1.256 177.810 176.300 0.423 0.000 1.133 383 D CA 0.748 54.996 54.000 0.413 0.000 0.862 383 D CB 0.673 41.674 40.800 0.334 0.000 1.179 383 D HN 0.384 nan 8.370 nan 0.000 0.474 384 D N 1.984 122.589 120.400 0.342 0.000 2.378 384 D HA -0.169 4.469 4.640 -0.003 0.000 0.222 384 D C 1.241 177.609 176.300 0.113 0.000 0.980 384 D CA 0.602 54.791 54.000 0.314 0.000 0.907 384 D CB -0.116 40.826 40.800 0.236 0.000 0.899 384 D HN 0.338 nan 8.370 nan 0.000 0.527 385 T N -0.907 113.582 114.554 -0.109 0.000 2.977 385 T HA -0.144 4.204 4.350 -0.003 0.000 0.271 385 T C 1.032 175.522 174.700 -0.350 0.000 1.105 385 T CA 0.793 62.614 62.100 -0.464 0.000 1.116 385 T CB -0.432 68.014 68.868 -0.704 0.000 0.878 385 T HN 0.298 nan 8.240 nan 0.000 0.509 386 Y N 0.827 121.135 120.300 0.014 0.000 2.511 386 Y HA 0.209 4.757 4.550 -0.003 0.000 0.279 386 Y C 0.855 176.905 175.900 0.250 0.000 1.157 386 Y CA -0.731 57.402 58.100 0.054 0.000 1.300 386 Y CB 0.164 38.584 38.460 -0.066 0.000 1.052 386 Y HN 0.144 nan 8.280 nan 0.000 0.529 387 D N 0.462 121.034 120.400 0.287 0.000 2.423 387 D HA 0.064 4.702 4.640 -0.003 0.000 0.238 387 D C -0.565 175.795 176.300 0.100 0.000 1.142 387 D CA 0.661 54.732 54.000 0.120 0.000 0.884 387 D CB 0.368 41.188 40.800 0.032 0.000 1.199 387 D HN 0.254 nan 8.370 nan 0.000 0.438 388 Y N -2.250 118.002 120.300 -0.079 0.000 2.571 388 Y HA 0.558 5.106 4.550 -0.003 0.000 0.341 388 Y C -1.432 174.329 175.900 -0.233 0.000 1.076 388 Y CA -1.689 56.350 58.100 -0.102 0.000 1.029 388 Y CB 0.414 38.860 38.460 -0.023 0.000 1.308 388 Y HN 0.256 nan 8.280 nan 0.000 0.461 389 W N 2.252 123.611 121.300 0.099 0.000 2.272 389 W HA 0.585 5.242 4.660 -0.004 0.000 0.318 389 W C -0.302 176.152 176.519 -0.107 0.000 1.255 389 W CA 0.136 57.447 57.345 -0.057 0.000 1.200 389 W CB 1.386 30.823 29.460 -0.039 0.000 1.170 389 W HN 0.961 nan 8.180 nan 0.000 0.549 390 C N 0.622 119.799 119.300 -0.205 0.000 3.335 390 C HA 0.785 5.243 4.460 -0.003 0.000 0.356 390 C C -0.556 173.985 174.990 -0.748 0.000 1.570 390 C CA -1.019 57.765 59.018 -0.390 0.000 1.271 390 C CB 1.252 28.817 27.740 -0.292 0.000 1.873 390 C HN 0.669 nan 8.230 nan 0.000 0.439 391 D N -1.113 118.996 120.400 -0.484 0.000 2.497 391 D HA 0.602 5.240 4.640 -0.003 0.000 0.243 391 D C -2.504 173.689 176.300 -0.178 0.000 1.039 391 D CA -1.832 51.990 54.000 -0.296 0.000 1.052 391 D CB 0.467 41.218 40.800 -0.081 0.000 1.344 391 D HN 0.205 nan 8.370 nan 0.000 0.553 392 P HA -0.093 nan 4.420 nan 0.000 0.221 392 P C 0.840 178.183 177.300 0.073 0.000 1.145 392 P CA 1.507 64.596 63.100 -0.018 0.000 0.795 392 P CB 0.048 31.832 31.700 0.141 0.000 0.775 393 S N -2.771 112.954 115.700 0.042 0.000 2.575 393 S HA 0.095 4.563 4.470 -0.003 0.000 0.215 393 S C 0.947 175.527 174.600 -0.033 0.000 0.966 393 S CA -0.386 57.838 58.200 0.040 0.000 0.911 393 S CB -0.874 62.350 63.200 0.040 0.000 0.780 393 S HN 0.027 nan 8.310 nan 0.000 0.514 394 S N 3.657 119.331 115.700 -0.044 0.000 2.546 394 S HA 0.154 4.622 4.470 -0.003 0.000 0.290 394 S C -1.116 173.359 174.600 -0.208 0.000 1.290 394 S CA -0.895 57.248 58.200 -0.094 0.000 1.069 394 S CB 0.741 63.944 63.200 0.004 0.000 0.846 394 S HN 0.320 nan 8.310 nan 0.000 0.495 395 P HA 0.050 nan 4.420 nan 0.000 0.249 395 P C 0.152 177.060 177.300 -0.654 0.000 1.229 395 P CA 0.628 63.347 63.100 -0.636 0.000 0.788 395 P CB -0.141 30.913 31.700 -1.076 0.000 1.072 396 Y N 0.832 121.015 120.300 -0.195 0.000 2.466 396 Y HA 0.219 4.767 4.550 -0.003 0.000 0.272 396 Y C 1.624 177.389 175.900 -0.225 0.000 1.169 396 Y CA -0.485 57.525 58.100 -0.149 0.000 1.285 396 Y CB -0.045 38.395 38.460 -0.034 0.000 1.078 396 Y HN -0.037 nan 8.280 nan 0.000 0.523 397 I N -2.820 117.594 120.570 -0.259 0.000 2.740 397 I HA 0.608 4.776 4.170 -0.003 0.000 0.303 397 I C -0.812 174.919 176.117 -0.645 0.000 1.044 397 I CA -0.912 60.270 61.300 -0.197 0.000 1.064 397 I CB 2.276 40.430 38.000 0.258 0.000 1.249 397 I HN -0.154 nan 8.210 nan 0.000 0.433 398 H N 1.977 120.945 119.070 -0.169 0.000 3.012 398 H HA 0.487 5.041 4.556 -0.003 0.000 0.367 398 H C -2.786 172.070 175.328 -0.787 0.000 1.211 398 H CA -1.576 54.062 56.048 -0.682 0.000 1.139 398 H CB 2.342 31.542 29.762 -0.937 0.000 1.838 398 H HN 0.443 nan 8.280 nan 0.000 0.550 399 P HA -0.004 nan 4.420 nan 0.000 0.272 399 P C 0.220 177.360 177.300 -0.266 0.000 1.230 399 P CA -0.376 62.305 63.100 -0.698 0.000 0.788 399 P CB 0.888 32.220 31.700 -0.614 0.000 0.949 400 V N 1.774 121.476 119.914 -0.353 0.000 2.681 400 V HA 0.134 4.252 4.120 -0.003 0.000 0.306 400 V C 1.853 177.761 176.094 -0.310 0.000 1.077 400 V CA 2.352 64.272 62.300 -0.635 0.000 1.224 400 V CB -0.718 30.490 31.823 -1.025 0.000 0.879 400 V HN 1.100 nan 8.190 nan 0.000 0.494 401 G N 4.160 112.885 108.800 -0.126 0.000 2.194 401 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.236 401 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.236 401 G C 0.530 175.494 174.900 0.107 0.000 0.987 401 G CA 0.631 45.758 45.100 0.045 0.000 0.635 401 G HN 0.925 nan 8.290 nan 0.000 0.520 402 W N 0.621 121.886 121.300 -0.059 0.000 2.358 402 W HA -0.010 4.648 4.660 -0.003 0.000 0.303 402 W C 2.503 178.978 176.519 -0.073 0.000 1.208 402 W CA 2.488 59.773 57.345 -0.100 0.000 1.274 402 W CB -0.522 28.841 29.460 -0.161 0.000 1.138 402 W HN 0.314 nan 8.180 nan 0.000 0.515 403 C N -0.003 119.419 119.300 0.203 0.000 2.429 403 C HA -0.223 4.235 4.460 -0.003 0.000 0.277 403 C C 2.754 177.676 174.990 -0.113 0.000 1.262 403 C CA 1.704 60.726 59.018 0.006 0.000 1.733 403 C CB -1.394 26.465 27.740 0.199 0.000 2.010 403 C HN 0.560 nan 8.230 nan 0.000 0.483 404 Q N 0.592 120.390 119.800 -0.003 0.000 2.119 404 Q HA -0.163 4.175 4.340 -0.003 0.000 0.201 404 Q C 2.054 177.992 176.000 -0.102 0.000 0.972 404 Q CA 1.272 57.065 55.803 -0.017 0.000 0.847 404 Q CB -0.082 28.692 28.738 0.058 0.000 0.903 404 Q HN 0.542 nan 8.270 nan 0.000 0.433 405 K N -0.039 120.267 120.400 -0.157 0.000 2.211 405 K HA -0.083 4.235 4.320 -0.003 0.000 0.203 405 K C 1.753 178.167 176.600 -0.309 0.000 1.050 405 K CA 0.776 56.942 56.287 -0.202 0.000 0.945 405 K CB 0.190 32.576 32.500 -0.190 0.000 0.732 405 K HN 0.291 nan 8.250 nan 0.000 0.451 406 Q N -0.575 118.927 119.800 -0.496 0.000 2.319 406 Q HA 0.098 4.436 4.340 -0.003 0.000 0.202 406 Q C 0.736 176.530 176.000 -0.343 0.000 0.896 406 Q CA 0.392 55.862 55.803 -0.555 0.000 0.942 406 Q CB 0.589 28.685 28.738 -1.069 0.000 1.083 406 Q HN 0.484 nan 8.270 nan 0.000 0.510 407 G N 1.960 110.617 108.800 -0.239 0.000 2.225 407 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.267 407 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.267 407 G C 0.113 174.939 174.900 -0.123 0.000 1.024 407 G CA 0.931 45.945 45.100 -0.144 0.000 0.784 407 G HN 0.295 nan 8.290 nan 0.000 0.507 408 K N 0.917 121.228 120.400 -0.149 0.000 2.130 408 K HA 0.588 4.906 4.320 -0.003 0.000 0.268 408 K C -1.886 174.707 176.600 -0.012 0.000 0.983 408 K CA -2.087 54.157 56.287 -0.072 0.000 0.893 408 K CB 1.386 33.845 32.500 -0.068 0.000 1.066 408 K HN 0.030 nan 8.250 nan 0.000 0.450 409 P HA -0.022 nan 4.420 nan 0.000 0.271 409 P C -1.055 176.262 177.300 0.029 0.000 1.216 409 P CA -0.379 62.726 63.100 0.009 0.000 0.776 409 P CB 0.541 32.238 31.700 -0.004 0.000 0.881 410 L N 3.602 124.836 121.223 0.018 0.000 2.282 410 L HA 0.285 4.623 4.340 -0.003 0.000 0.288 410 L C -0.415 176.387 176.870 -0.112 0.000 1.033 410 L CA -0.079 54.759 54.840 -0.004 0.000 0.807 410 L CB 1.088 43.159 42.059 0.020 0.000 1.209 410 L HN 0.304 nan 8.230 nan 0.000 0.423 411 T N 7.641 122.122 114.554 -0.120 0.000 2.737 411 T HA 0.319 4.667 4.350 -0.003 0.000 0.296 411 T C -2.262 172.269 174.700 -0.282 0.000 0.922 411 T CA -0.758 61.249 62.100 -0.155 0.000 1.079 411 T CB 0.789 69.566 68.868 -0.152 0.000 0.892 411 T HN 0.503 nan 8.240 nan 0.000 0.514 412 P HA 0.320 nan 4.420 nan 0.000 0.276 412 P C -2.592 174.507 177.300 -0.335 0.000 1.261 412 P CA -1.974 60.675 63.100 -0.750 0.000 0.800 412 P CB -0.455 30.839 31.700 -0.678 0.000 1.066 413 P HA -0.029 nan 4.420 nan 0.000 0.266 413 P C -0.162 176.838 177.300 -0.499 0.000 1.193 413 P CA 0.278 63.211 63.100 -0.279 0.000 0.770 413 P CB 0.090 31.659 31.700 -0.219 0.000 0.836 414 Q N 2.380 121.399 119.800 -1.301 0.000 2.304 414 Q HA -0.088 4.250 4.340 -0.003 0.000 0.301 414 Q C -0.111 175.604 176.000 -0.475 0.000 1.063 414 Q CA 0.475 55.552 55.803 -1.211 0.000 0.947 414 Q CB -0.251 27.388 28.738 -1.831 0.000 1.201 414 Q HN 0.427 nan 8.270 nan 0.000 0.389 415 D N 1.779 122.012 120.400 -0.279 0.000 2.945 415 D HA -0.266 4.372 4.640 -0.003 0.000 0.225 415 D C -1.016 175.249 176.300 -0.058 0.000 1.158 415 D CA 0.774 54.691 54.000 -0.139 0.000 0.805 415 D CB -1.734 38.982 40.800 -0.141 0.000 1.098 415 D HN 0.536 nan 8.370 nan 0.000 0.426 416 Y N 0.633 120.843 120.300 -0.151 0.000 2.632 416 Y HA 0.184 4.732 4.550 -0.003 0.000 0.329 416 Y C -1.253 174.623 175.900 -0.039 0.000 1.174 416 Y CA -1.379 56.672 58.100 -0.082 0.000 1.469 416 Y CB 0.650 39.053 38.460 -0.095 0.000 1.242 416 Y HN -0.145 nan 8.280 nan 0.000 0.540 417 P HA -0.144 nan 4.420 nan 0.000 0.217 417 P C -0.376 176.747 177.300 -0.296 0.000 1.148 417 P CA 1.785 64.659 63.100 -0.377 0.000 0.828 417 P CB 0.310 31.770 31.700 -0.399 0.000 0.783 418 D N -2.585 117.584 120.400 -0.385 0.000 2.400 418 D HA 0.164 4.802 4.640 -0.003 0.000 0.272 418 D C -2.056 174.317 176.300 0.121 0.000 1.220 418 D CA -2.161 51.778 54.000 -0.101 0.000 0.897 418 D CB 0.581 41.334 40.800 -0.079 0.000 1.134 418 D HN -0.104 nan 8.370 nan 0.000 0.507 419 P HA -0.087 nan 4.420 nan 0.000 0.219 419 P C 0.973 178.371 177.300 0.164 0.000 1.146 419 P CA 0.717 63.942 63.100 0.209 0.000 0.808 419 P CB 0.587 32.340 31.700 0.088 0.000 0.779 420 D N -0.293 120.175 120.400 0.114 0.000 2.078 420 D HA -0.088 4.550 4.640 -0.003 0.000 0.193 420 D C 0.918 177.279 176.300 0.102 0.000 0.990 420 D CA 1.152 55.200 54.000 0.080 0.000 0.827 420 D CB -0.633 40.197 40.800 0.051 0.000 0.975 420 D HN 0.376 nan 8.370 nan 0.000 0.451 421 N N 0.392 119.168 118.700 0.126 0.000 2.839 421 N HA 0.005 4.743 4.740 -0.003 0.000 0.314 421 N C -0.452 175.153 175.510 0.159 0.000 1.449 421 N CA -0.435 52.681 53.050 0.111 0.000 1.050 421 N CB -0.110 38.415 38.487 0.063 0.000 1.364 421 N HN -0.033 nan 8.380 nan 0.000 0.512 422 F N 1.994 121.964 119.950 0.034 0.000 2.578 422 F HA 0.105 4.630 4.527 -0.004 0.000 0.381 422 F C 0.051 175.777 175.800 -0.123 0.000 1.069 422 F CA -0.486 57.434 58.000 -0.132 0.000 1.231 422 F CB 0.461 39.193 39.000 -0.448 0.000 1.086 422 F HN 0.293 nan 8.300 nan 0.000 0.564 423 C N 7.876 126.627 119.300 -0.914 0.000 2.364 423 C HA 0.284 4.742 4.460 -0.003 0.000 0.324 423 C C 1.024 175.553 174.990 -0.768 0.000 1.234 423 C CA -1.076 57.598 59.018 -0.574 0.000 1.417 423 C CB -0.606 27.007 27.740 -0.212 0.000 2.101 423 C HN 1.135 nan 8.230 nan 0.000 0.466 424 W N 2.137 123.169 121.300 -0.446 0.000 2.335 424 W HA -0.090 4.568 4.660 -0.004 0.000 0.311 424 W C 2.131 178.616 176.519 -0.057 0.000 1.213 424 W CA 1.334 58.587 57.345 -0.153 0.000 1.274 424 W CB 0.189 29.700 29.460 0.085 0.000 1.148 424 W HN 0.741 nan 8.180 nan 0.000 0.498 425 E N 0.513 120.835 120.200 0.205 0.000 2.070 425 E HA -0.215 4.133 4.350 -0.003 0.000 0.197 425 E C 1.899 178.551 176.600 0.087 0.000 1.004 425 E CA 1.398 57.872 56.400 0.123 0.000 0.805 425 E CB -0.638 29.106 29.700 0.073 0.000 0.744 425 E HN 0.251 nan 8.360 nan 0.000 0.451 426 K N 0.122 120.548 120.400 0.043 0.000 2.057 426 K HA -0.131 4.187 4.320 -0.003 0.000 0.206 426 K C 2.235 178.893 176.600 0.098 0.000 1.050 426 K CA 0.788 57.102 56.287 0.045 0.000 0.935 426 K CB -0.777 31.734 32.500 0.020 0.000 0.715 426 K HN 0.202 nan 8.250 nan 0.000 0.439 427 Y N 2.144 122.403 120.300 -0.069 0.000 2.145 427 Y HA -0.158 4.390 4.550 -0.003 0.000 0.286 427 Y C 2.120 178.095 175.900 0.125 0.000 1.145 427 Y CA 1.226 59.335 58.100 0.014 0.000 1.148 427 Y CB -0.518 37.861 38.460 -0.136 0.000 0.981 427 Y HN -0.087 nan 8.280 nan 0.000 0.507 428 L N -0.015 121.311 121.223 0.172 0.000 2.042 428 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 428 L C 2.584 179.453 176.870 -0.003 0.000 1.076 428 L CA 2.024 56.914 54.840 0.083 0.000 0.749 428 L CB -0.605 41.550 42.059 0.159 0.000 0.893 428 L HN 0.306 nan 8.230 nan 0.000 0.432 429 E N 0.436 120.649 120.200 0.021 0.000 2.047 429 E HA -0.233 4.115 4.350 -0.003 0.000 0.191 429 E C 1.967 178.557 176.600 -0.016 0.000 0.987 429 E CA 1.307 57.711 56.400 0.005 0.000 0.799 429 E CB 0.092 29.804 29.700 0.019 0.000 0.752 429 E HN 0.527 nan 8.360 nan 0.000 0.449 430 E N -0.279 119.911 120.200 -0.016 0.000 2.110 430 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 430 E C 1.957 178.519 176.600 -0.063 0.000 0.988 430 E CA 1.660 58.050 56.400 -0.017 0.000 0.804 430 E CB -0.098 29.622 29.700 0.032 0.000 0.745 430 E HN 0.368 nan 8.360 nan 0.000 0.458 431 T N -2.487 111.976 114.554 -0.152 0.000 3.129 431 T HA 0.237 4.585 4.350 -0.003 0.000 0.251 431 T C 1.441 176.084 174.700 -0.095 0.000 1.117 431 T CA 0.182 62.177 62.100 -0.174 0.000 1.034 431 T CB 0.332 68.970 68.868 -0.383 0.000 0.968 431 T HN 0.259 nan 8.240 nan 0.000 0.526 432 G N 1.027 109.790 108.800 -0.062 0.000 2.305 432 G HA2 0.044 4.002 3.960 -0.003 0.000 0.287 432 G HA3 0.044 4.002 3.960 -0.003 0.000 0.287 432 G C 0.126 175.007 174.900 -0.032 0.000 1.036 432 G CA 0.007 45.085 45.100 -0.036 0.000 0.887 432 G HN 1.231 nan 8.290 nan 0.000 0.505 433 A N -0.868 121.931 122.820 -0.036 0.000 2.384 433 A HA 0.946 5.264 4.320 -0.003 0.000 0.312 433 A C 0.196 177.776 177.584 -0.008 0.000 1.113 433 A CA 0.248 52.273 52.037 -0.020 0.000 0.779 433 A CB 1.661 20.653 19.000 -0.014 0.000 1.307 433 A HN 0.972 nan 8.150 nan 0.000 0.436 434 S N 0.056 115.744 115.700 -0.019 0.000 2.578 434 S HA 0.712 5.180 4.470 -0.003 0.000 0.301 434 S C 0.228 174.788 174.600 -0.068 0.000 1.091 434 S CA -0.154 58.022 58.200 -0.040 0.000 1.032 434 S CB 1.698 64.866 63.200 -0.054 0.000 1.064 434 S HN 1.358 nan 8.310 nan 0.000 0.508 435 A N 1.660 124.415 122.820 -0.108 0.000 2.407 435 A HA 0.498 4.816 4.320 -0.003 0.000 0.248 435 A C 0.099 177.557 177.584 -0.210 0.000 1.082 435 A CA -0.468 51.461 52.037 -0.180 0.000 0.785 435 A CB -0.031 18.828 19.000 -0.234 0.000 1.020 435 A HN 0.668 nan 8.150 nan 0.000 0.489 436 V N 4.962 124.725 119.914 -0.253 0.000 2.557 436 V HA 0.104 4.222 4.120 -0.003 0.000 0.301 436 V C -1.519 174.351 176.094 -0.373 0.000 1.026 436 V CA -0.531 61.495 62.300 -0.456 0.000 1.137 436 V CB 0.122 31.524 31.823 -0.702 0.000 0.917 436 V HN 0.864 nan 8.190 nan 0.000 0.484 437 P HA 0.111 nan 4.420 nan 0.000 0.272 437 P C 0.982 178.033 177.300 -0.416 0.000 1.223 437 P CA -0.115 62.690 63.100 -0.491 0.000 0.784 437 P CB 0.791 32.075 31.700 -0.694 0.000 0.923 438 T N -1.742 112.736 114.554 -0.127 0.000 2.867 438 T HA -0.144 4.204 4.350 -0.003 0.000 0.268 438 T C 1.706 176.510 174.700 0.173 0.000 1.057 438 T CA 0.705 62.852 62.100 0.078 0.000 1.136 438 T CB -1.072 67.827 68.868 0.050 0.000 0.874 438 T HN 0.638 nan 8.240 nan 0.000 0.466 439 W N 2.068 123.427 121.300 0.100 0.000 2.364 439 W HA 0.129 4.787 4.660 -0.004 0.000 0.281 439 W C 2.000 178.562 176.519 0.072 0.000 1.219 439 W CA 0.421 57.812 57.345 0.077 0.000 1.220 439 W CB -0.950 28.528 29.460 0.030 0.000 1.127 439 W HN 0.396 nan 8.180 nan 0.000 0.556 440 A N 0.857 123.430 122.820 -0.411 0.000 2.066 440 A HA 0.043 4.361 4.320 -0.003 0.000 0.218 440 A C 0.447 177.976 177.584 -0.093 0.000 1.157 440 A CA 0.288 52.042 52.037 -0.472 0.000 0.670 440 A CB -1.095 17.134 19.000 -1.286 0.000 0.804 440 A HN 0.159 nan 8.150 nan 0.000 0.453 441 F N 1.114 121.084 119.950 0.033 0.000 2.467 441 F HA 0.403 4.928 4.527 -0.003 0.000 0.362 441 F C 0.538 176.427 175.800 0.149 0.000 1.090 441 F CA -0.077 58.018 58.000 0.159 0.000 1.202 441 F CB 0.789 39.842 39.000 0.088 0.000 1.113 441 F HN -0.137 nan 8.300 nan 0.000 0.541 442 K N 2.420 122.992 120.400 0.286 0.000 2.203 442 K HA 0.518 4.836 4.320 -0.003 0.000 0.251 442 K C -0.910 175.784 176.600 0.157 0.000 0.944 442 K CA -0.995 55.413 56.287 0.202 0.000 0.829 442 K CB 1.996 34.596 32.500 0.166 0.000 1.125 442 K HN 0.417 nan 8.250 nan 0.000 0.430 443 V N -0.033 119.961 119.914 0.134 0.000 2.455 443 V HA 0.389 4.507 4.120 -0.003 0.000 0.273 443 V C 0.324 176.473 176.094 0.091 0.000 1.045 443 V CA -0.710 61.656 62.300 0.110 0.000 0.976 443 V CB 0.508 32.399 31.823 0.112 0.000 0.993 443 V HN 0.708 nan 8.190 nan 0.000 0.475 444 R N 6.974 127.513 120.500 0.064 0.000 2.265 444 R HA 0.559 4.897 4.340 -0.003 0.000 0.314 444 R C -2.409 173.992 176.300 0.168 0.000 1.053 444 R CA -1.456 54.689 56.100 0.075 0.000 0.931 444 R CB 1.127 31.414 30.300 -0.022 0.000 1.024 444 R HN 0.721 nan 8.270 nan 0.000 0.457 445 P HA 0.192 nan 4.420 nan 0.000 0.275 445 P C -2.571 174.818 177.300 0.148 0.000 1.228 445 P CA -1.355 61.819 63.100 0.123 0.000 0.786 445 P CB 0.345 32.090 31.700 0.075 0.000 0.927 446 P HA 0.006 nan 4.420 nan 0.000 0.268 446 P C 0.072 177.344 177.300 -0.047 0.000 1.208 446 P CA 0.295 63.304 63.100 -0.152 0.000 0.777 446 P CB 0.016 31.524 31.700 -0.320 0.000 0.875 447 H N -1.631 117.455 119.070 0.025 0.000 2.660 447 H HA 0.315 4.869 4.556 -0.003 0.000 0.374 447 H C 0.353 175.688 175.328 0.012 0.000 1.291 447 H CA -0.381 55.709 56.048 0.069 0.000 1.437 447 H CB -0.085 29.800 29.762 0.205 0.000 1.509 447 H HN 0.159 nan 8.280 nan 0.000 0.614 448 S N 0.111 115.895 115.700 0.140 0.000 2.593 448 S HA 0.182 4.650 4.470 -0.003 0.000 0.236 448 S C -0.591 174.010 174.600 0.001 0.000 0.991 448 S CA -0.545 57.648 58.200 -0.011 0.000 0.963 448 S CB -0.309 62.823 63.200 -0.114 0.000 0.865 448 S HN 0.388 nan 8.310 nan 0.000 0.488 449 F N 2.101 122.207 119.950 0.261 0.000 2.518 449 F HA 0.299 4.824 4.527 -0.004 0.000 0.359 449 F C 0.399 176.264 175.800 0.109 0.000 1.118 449 F CA -0.112 57.937 58.000 0.082 0.000 1.287 449 F CB 0.301 39.231 39.000 -0.116 0.000 1.132 449 F HN -0.008 nan 8.300 nan 0.000 0.587 450 L N 2.960 124.311 121.223 0.213 0.000 2.354 450 L HA 0.488 4.826 4.340 -0.003 0.000 0.269 450 L C -0.574 176.361 176.870 0.108 0.000 1.005 450 L CA -1.391 53.525 54.840 0.127 0.000 0.819 450 L CB 1.797 43.894 42.059 0.063 0.000 1.311 450 L HN 0.206 nan 8.230 nan 0.000 0.423 451 V N 2.693 122.652 119.914 0.074 0.000 2.788 451 V HA -0.004 4.114 4.120 -0.003 0.000 0.307 451 V C 0.266 176.388 176.094 0.048 0.000 1.069 451 V CA 0.478 62.804 62.300 0.043 0.000 1.173 451 V CB -0.101 31.736 31.823 0.024 0.000 0.925 451 V HN 1.048 nan 8.190 nan 0.000 0.492 455 L N -2.665 118.740 121.223 0.304 0.000 2.947 455 L HA 0.592 4.930 4.340 -0.003 0.000 0.272 455 L C -1.602 175.505 176.870 0.394 0.000 1.071 455 L CA -1.125 53.873 54.840 0.263 0.000 0.987 455 L CB 1.708 43.959 42.059 0.319 0.000 1.577 455 L HN 0.539 nan 8.230 nan 0.000 0.373 456 E N 0.261 120.635 120.200 0.290 0.000 2.199 456 E HA 0.782 5.130 4.350 -0.003 0.000 0.269 456 E C -1.171 175.518 176.600 0.149 0.000 0.899 456 E CA -0.895 55.676 56.400 0.286 0.000 0.772 456 E CB 2.320 32.212 29.700 0.320 0.000 1.155 456 E HN 0.806 nan 8.360 nan 0.000 0.408 457 A N 1.863 124.789 122.820 0.177 0.000 2.455 457 A HA 0.489 4.807 4.320 -0.003 0.000 0.300 457 A C -0.332 177.375 177.584 0.205 0.000 1.040 457 A CA -0.865 51.258 52.037 0.144 0.000 0.697 457 A CB 1.165 20.232 19.000 0.111 0.000 1.265 457 A HN 0.502 nan 8.150 nan 0.000 0.407 458 V N 0.449 120.416 119.914 0.089 0.000 2.763 458 V HA 0.291 4.409 4.120 -0.003 0.000 0.306 458 V C 0.162 176.303 176.094 0.078 0.000 1.059 458 V CA -0.079 62.228 62.300 0.012 0.000 1.138 458 V CB 0.933 32.731 31.823 -0.041 0.000 0.940 458 V HN 0.822 nan 8.190 nan 0.000 0.489 459 D N 4.406 124.727 120.400 -0.133 0.000 2.339 459 D HA 0.156 4.794 4.640 -0.003 0.000 0.256 459 D C 1.214 177.380 176.300 -0.223 0.000 1.214 459 D CA -0.241 53.593 54.000 -0.277 0.000 0.877 459 D CB 1.076 41.521 40.800 -0.592 0.000 1.111 459 D HN 0.627 nan 8.370 nan 0.000 0.478 460 R N 3.493 123.838 120.500 -0.259 0.000 2.152 460 R HA -0.082 4.256 4.340 -0.003 0.000 0.232 460 R C 1.806 177.982 176.300 -0.206 0.000 1.117 460 R CA 0.817 56.736 56.100 -0.300 0.000 0.981 460 R CB -0.010 29.980 30.300 -0.518 0.000 0.870 460 R HN 0.515 nan 8.270 nan 0.000 0.451 461 R N -0.143 120.222 120.500 -0.225 0.000 2.100 461 R HA 0.027 4.365 4.340 -0.003 0.000 0.220 461 R C 0.607 176.812 176.300 -0.159 0.000 1.091 461 R CA 0.552 56.546 56.100 -0.178 0.000 0.986 461 R CB 0.052 30.222 30.300 -0.216 0.000 0.888 461 R HN -0.018 nan 8.270 nan 0.000 0.444 462 N N 0.443 119.014 118.700 -0.214 0.000 2.762 462 N HA 0.135 4.873 4.740 -0.003 0.000 0.252 462 N C -2.239 173.158 175.510 -0.188 0.000 1.269 462 N CA -2.136 50.811 53.050 -0.172 0.000 0.799 462 N CB 1.306 39.665 38.487 -0.213 0.000 1.173 462 N HN -0.130 nan 8.380 nan 0.000 0.516 463 P HA -0.081 nan 4.420 nan 0.000 0.228 463 P C 0.959 177.965 177.300 -0.490 0.000 1.151 463 P CA 0.542 63.541 63.100 -0.169 0.000 0.770 463 P CB 0.295 32.026 31.700 0.052 0.000 0.786 464 A N -0.253 122.270 122.820 -0.496 0.000 2.019 464 A HA -0.062 4.256 4.320 -0.003 0.000 0.219 464 A C 1.401 178.689 177.584 -0.494 0.000 1.164 464 A CA 0.863 52.422 52.037 -0.797 0.000 0.644 464 A CB -0.933 17.931 19.000 -0.226 0.000 0.805 464 A HN 0.199 nan 8.150 nan 0.000 0.449 465 L N -0.000 121.027 121.223 -0.326 0.000 2.322 465 L HA 0.530 4.868 4.340 -0.003 0.000 0.279 465 L C -0.597 176.133 176.870 -0.232 0.000 1.036 465 L CA -0.426 54.275 54.840 -0.231 0.000 0.807 465 L CB 1.536 43.429 42.059 -0.275 0.000 1.226 465 L HN 0.122 nan 8.230 nan 0.000 0.433 466 I N 2.678 123.153 120.570 -0.157 0.000 2.474 466 I HA 0.481 4.649 4.170 -0.003 0.000 0.294 466 I C -0.244 175.795 176.117 -0.131 0.000 1.005 466 I CA -0.547 60.669 61.300 -0.140 0.000 1.113 466 I CB 1.896 39.804 38.000 -0.152 0.000 1.289 466 I HN 0.592 nan 8.210 nan 0.000 0.436 467 R N 3.832 124.274 120.500 -0.098 0.000 2.854 467 R HA 0.604 4.942 4.340 -0.003 0.000 0.271 467 R C -1.171 175.161 176.300 0.053 0.000 0.994 467 R CA -1.070 54.951 56.100 -0.132 0.000 0.945 467 R CB 2.492 32.564 30.300 -0.381 0.000 1.194 467 R HN 0.261 nan 8.270 nan 0.000 0.476 468 V N 1.973 121.833 119.914 -0.089 0.000 2.540 468 V HA 0.253 4.371 4.120 -0.003 0.000 0.297 468 V C 0.279 176.479 176.094 0.177 0.000 1.024 468 V CA 0.522 62.804 62.300 -0.030 0.000 1.105 468 V CB 0.731 32.289 31.823 -0.441 0.000 0.938 468 V HN 0.904 nan 8.190 nan 0.000 0.482 469 A N 4.596 127.581 122.820 0.275 0.000 2.527 469 A HA 0.911 5.229 4.320 -0.003 0.000 0.293 469 A C -0.500 177.192 177.584 0.179 0.000 1.117 469 A CA -0.585 51.541 52.037 0.149 0.000 0.723 469 A CB 2.128 21.133 19.000 0.007 0.000 1.313 469 A HN 0.669 nan 8.150 nan 0.000 0.411 470 S N -0.613 115.123 115.700 0.060 0.000 2.548 470 S HA 0.530 4.998 4.470 -0.003 0.000 0.286 470 S C -0.741 173.844 174.600 -0.026 0.000 1.098 470 S CA -0.512 57.751 58.200 0.105 0.000 0.930 470 S CB 1.764 65.090 63.200 0.210 0.000 1.070 470 S HN 0.740 nan 8.310 nan 0.000 0.480 471 V N 3.072 122.972 119.914 -0.023 0.000 2.415 471 V HA 0.129 4.247 4.120 -0.003 0.000 0.267 471 V C 1.256 177.298 176.094 -0.086 0.000 1.042 471 V CA 0.260 62.495 62.300 -0.109 0.000 1.000 471 V CB 0.566 32.357 31.823 -0.054 0.000 1.015 471 V HN 0.954 nan 8.190 nan 0.000 0.478 472 E N 3.304 123.400 120.200 -0.173 0.000 2.190 472 E HA 0.038 4.386 4.350 -0.003 0.000 0.191 472 E C 0.375 176.874 176.600 -0.169 0.000 0.978 472 E CA 0.718 57.030 56.400 -0.146 0.000 0.839 472 E CB 0.348 29.946 29.700 -0.171 0.000 0.787 472 E HN 0.815 nan 8.360 nan 0.000 0.473 473 D N -1.386 118.862 120.400 -0.252 0.000 2.653 473 D HA 0.287 4.925 4.640 -0.003 0.000 0.258 473 D C -1.604 174.655 176.300 -0.069 0.000 1.252 473 D CA -0.340 53.574 54.000 -0.143 0.000 0.777 473 D CB 1.876 42.593 40.800 -0.137 0.000 1.339 473 D HN -0.077 nan 8.370 nan 0.000 0.422 474 V N -1.428 118.604 119.914 0.197 0.000 2.962 474 V HA 0.883 5.001 4.120 -0.003 0.000 0.313 474 V C -0.333 175.998 176.094 0.394 0.000 1.099 474 V CA -0.583 61.921 62.300 0.340 0.000 0.971 474 V CB 1.913 33.893 31.823 0.262 0.000 1.028 474 V HN 0.584 nan 8.190 nan 0.000 0.430 475 E N 1.043 121.476 120.200 0.388 0.000 2.449 475 E HA 0.400 4.748 4.350 -0.003 0.000 0.254 475 E C -0.305 176.279 176.600 -0.026 0.000 0.907 475 E CA -0.731 55.738 56.400 0.114 0.000 0.840 475 E CB 1.527 31.221 29.700 -0.009 0.000 1.459 475 E HN 0.751 nan 8.360 nan 0.000 0.407 476 D N -0.110 120.177 120.400 -0.189 0.000 2.144 476 D HA -0.113 4.525 4.640 -0.003 0.000 0.199 476 D C 0.952 176.916 176.300 -0.560 0.000 0.984 476 D CA 1.442 55.154 54.000 -0.479 0.000 0.834 476 D CB 0.165 40.599 40.800 -0.610 0.000 0.955 476 D HN 0.334 nan 8.370 nan 0.000 0.465 477 H N -1.325 117.815 119.070 0.117 0.000 3.058 477 H HA 0.321 4.876 4.556 -0.003 0.000 0.266 477 H C 0.292 175.783 175.328 0.272 0.000 1.135 477 H CA -0.032 56.140 56.048 0.207 0.000 1.174 477 H CB 1.427 31.190 29.762 0.001 0.000 1.581 477 H HN -0.005 nan 8.280 nan 0.000 0.553 478 R N 1.047 121.771 120.500 0.374 0.000 2.854 478 R HA 0.605 4.943 4.340 -0.003 0.000 0.271 478 R C -0.287 176.223 176.300 0.349 0.000 0.994 478 R CA -0.873 55.414 56.100 0.313 0.000 0.945 478 R CB 2.856 33.360 30.300 0.341 0.000 1.194 478 R HN 0.029 nan 8.270 nan 0.000 0.476 479 I N -2.187 118.444 120.570 0.103 0.000 2.785 479 I HA 0.555 4.723 4.170 -0.003 0.000 0.302 479 I C -0.846 175.044 176.117 -0.378 0.000 1.069 479 I CA -1.082 60.145 61.300 -0.121 0.000 1.045 479 I CB 2.306 40.020 38.000 -0.477 0.000 1.236 479 I HN 0.362 nan 8.210 nan 0.000 0.429 480 K N 5.176 125.065 120.400 -0.853 0.000 2.240 480 K HA 0.508 4.826 4.320 -0.003 0.000 0.271 480 K C -1.025 175.079 176.600 -0.828 0.000 1.018 480 K CA -0.666 54.881 56.287 -1.234 0.000 0.874 480 K CB 1.039 32.436 32.500 -1.837 0.000 1.098 480 K HN 0.557 nan 8.250 nan 0.000 0.458 481 I N 4.338 124.318 120.570 -0.983 0.000 2.365 481 I HA 0.118 4.286 4.170 -0.003 0.000 0.291 481 I C -0.107 175.548 176.117 -0.769 0.000 1.004 481 I CA -0.443 60.273 61.300 -0.974 0.000 1.311 481 I CB 0.820 37.905 38.000 -1.525 0.000 1.401 481 I HN 0.720 nan 8.210 nan 0.000 0.491 482 H N 6.395 125.124 119.070 -0.569 0.000 2.505 482 H HA 0.442 4.997 4.556 -0.003 0.000 0.338 482 H C -1.380 173.754 175.328 -0.324 0.000 1.057 482 H CA -0.554 55.273 56.048 -0.369 0.000 1.202 482 H CB 0.989 30.661 29.762 -0.150 0.000 1.466 482 H HN 0.315 nan 8.280 nan 0.000 0.499 483 F N 3.726 123.367 119.950 -0.516 0.000 2.438 483 F HA 0.121 4.647 4.527 -0.002 0.000 0.360 483 F C 0.333 175.839 175.800 -0.491 0.000 1.118 483 F CA -0.782 56.996 58.000 -0.371 0.000 1.164 483 F CB 0.323 39.167 39.000 -0.261 0.000 1.131 483 F HN 0.575 nan 8.300 nan 0.000 0.527 484 D N 2.509 122.839 120.400 -0.117 0.000 2.531 484 D HA 0.236 4.874 4.640 -0.003 0.000 0.239 484 D C 1.120 177.453 176.300 0.055 0.000 1.144 484 D CA 1.584 55.581 54.000 -0.005 0.000 0.869 484 D CB 0.772 41.660 40.800 0.148 0.000 1.160 484 D HN 0.831 nan 8.370 nan 0.000 0.484 485 G N 1.062 109.895 108.800 0.056 0.000 2.217 485 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.246 485 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.246 485 G C -0.040 174.708 174.900 -0.253 0.000 0.990 485 G CA -0.233 44.808 45.100 -0.099 0.000 0.627 485 G HN 0.438 nan 8.290 nan 0.000 0.522 486 W N 0.884 122.188 121.300 0.007 0.000 2.415 486 W HA 0.723 5.381 4.660 -0.004 0.000 0.355 486 W C 1.030 177.666 176.519 0.195 0.000 1.161 486 W CA -0.141 57.270 57.345 0.110 0.000 1.315 486 W CB 0.911 30.442 29.460 0.118 0.000 1.261 486 W HN 0.244 nan 8.180 nan 0.000 0.636 487 S N 0.365 116.396 115.700 0.552 0.000 2.552 487 S HA -0.099 4.369 4.470 -0.003 0.000 0.289 487 S C 0.841 175.620 174.600 0.299 0.000 1.304 487 S CA 0.017 58.411 58.200 0.324 0.000 1.063 487 S CB 0.186 63.480 63.200 0.156 0.000 0.848 487 S HN 0.541 nan 8.310 nan 0.000 0.499 488 H N 3.160 122.376 119.070 0.243 0.000 2.543 488 H HA 0.046 4.600 4.556 -0.002 0.000 0.286 488 H C 2.046 177.429 175.328 0.092 0.000 1.037 488 H CA 1.201 57.346 56.048 0.162 0.000 1.250 488 H CB -0.251 29.501 29.762 -0.016 0.000 1.373 488 H HN 0.753 nan 8.280 nan 0.000 0.580 489 G N -0.518 108.334 108.800 0.088 0.000 2.448 489 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.219 489 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.219 489 G C 0.834 175.684 174.900 -0.084 0.000 1.127 489 G CA 0.460 45.522 45.100 -0.065 0.000 0.766 489 G HN 0.486 nan 8.290 nan 0.000 0.552 490 Y N 0.943 121.349 120.300 0.176 0.000 2.490 490 Y HA 0.134 4.682 4.550 -0.003 0.000 0.281 490 Y C 0.529 176.562 175.900 0.221 0.000 1.174 490 Y CA -0.761 57.447 58.100 0.179 0.000 1.295 490 Y CB 0.161 38.732 38.460 0.185 0.000 1.062 490 Y HN 0.027 nan 8.280 nan 0.000 0.522 491 D N 1.359 121.921 120.400 0.269 0.000 2.423 491 D HA 0.127 4.765 4.640 -0.003 0.000 0.238 491 D C -0.416 175.956 176.300 0.120 0.000 1.142 491 D CA 0.665 54.719 54.000 0.090 0.000 0.884 491 D CB 0.414 41.226 40.800 0.021 0.000 1.199 491 D HN 0.166 nan 8.370 nan 0.000 0.438 492 F N -1.621 118.200 119.950 -0.215 0.000 2.641 492 F HA 0.569 5.094 4.527 -0.003 0.000 0.308 492 F C -1.395 174.251 175.800 -0.257 0.000 1.105 492 F CA -1.653 56.250 58.000 -0.161 0.000 0.964 492 F CB 0.532 39.480 39.000 -0.086 0.000 1.294 492 F HN 0.155 nan 8.300 nan 0.000 0.442 493 W N 3.769 125.086 121.300 0.027 0.000 2.261 493 W HA 0.679 5.337 4.660 -0.004 0.000 0.323 493 W C -0.412 176.113 176.519 0.010 0.000 1.243 493 W CA -0.382 56.931 57.345 -0.052 0.000 1.210 493 W CB 1.287 30.743 29.460 -0.006 0.000 1.149 493 W HN 0.673 nan 8.180 nan 0.000 0.562 494 I N 1.922 122.596 120.570 0.173 0.000 2.752 494 I HA 0.173 4.341 4.170 -0.003 0.000 0.295 494 I C -0.896 175.265 176.117 0.073 0.000 1.219 494 I CA -0.861 60.484 61.300 0.075 0.000 1.030 494 I CB 1.579 39.551 38.000 -0.046 0.000 1.259 494 I HN 0.278 nan 8.210 nan 0.000 0.423 495 D N 4.461 124.929 120.400 0.113 0.000 2.423 495 D HA 0.266 4.904 4.640 -0.003 0.000 0.238 495 D C 0.973 177.303 176.300 0.050 0.000 1.142 495 D CA 0.776 54.862 54.000 0.143 0.000 0.884 495 D CB 1.540 42.462 40.800 0.202 0.000 1.199 495 D HN 0.592 nan 8.370 nan 0.000 0.438 496 A N 2.400 125.231 122.820 0.019 0.000 2.015 496 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 496 A C 1.439 179.022 177.584 -0.002 0.000 1.163 496 A CA 1.272 53.236 52.037 -0.121 0.000 0.646 496 A CB -0.203 18.751 19.000 -0.077 0.000 0.806 496 A HN 0.697 nan 8.150 nan 0.000 0.448 497 D N -1.675 118.771 120.400 0.077 0.000 2.328 497 D HA -0.040 4.598 4.640 -0.003 0.000 0.221 497 D C 0.547 176.887 176.300 0.067 0.000 1.072 497 D CA -0.328 53.722 54.000 0.083 0.000 0.850 497 D CB -0.857 39.991 40.800 0.081 0.000 0.922 497 D HN 0.489 nan 8.370 nan 0.000 0.516 498 H N 2.040 121.099 119.070 -0.019 0.000 2.848 498 H HA 0.037 4.591 4.556 -0.003 0.000 0.341 498 H C -1.375 173.910 175.328 -0.071 0.000 1.060 498 H CA -0.847 55.182 56.048 -0.031 0.000 1.444 498 H CB 1.598 31.339 29.762 -0.035 0.000 1.446 498 H HN -0.068 nan 8.280 nan 0.000 0.583 499 P HA -0.084 nan 4.420 nan 0.000 0.228 499 P C 0.035 177.272 177.300 -0.106 0.000 1.151 499 P CA 0.846 63.866 63.100 -0.133 0.000 0.770 499 P CB 0.452 32.062 31.700 -0.151 0.000 0.786 500 D N 0.207 120.674 120.400 0.112 0.000 2.463 500 D HA 0.182 4.820 4.640 -0.003 0.000 0.224 500 D C 0.844 176.949 176.300 -0.325 0.000 1.174 500 D CA -0.060 53.898 54.000 -0.070 0.000 0.829 500 D CB 0.199 41.084 40.800 0.140 0.000 0.993 500 D HN 0.376 nan 8.370 nan 0.000 0.497 501 I N -2.472 117.798 120.570 -0.499 0.000 2.603 501 I HA 0.551 4.719 4.170 -0.003 0.000 0.300 501 I C -0.689 174.947 176.117 -0.802 0.000 1.017 501 I CA -0.624 60.403 61.300 -0.456 0.000 1.098 501 I CB 2.357 40.255 38.000 -0.169 0.000 1.279 501 I HN -0.231 nan 8.210 nan 0.000 0.437 502 H N 2.267 121.200 119.070 -0.229 0.000 3.046 502 H HA 0.457 5.011 4.556 -0.003 0.000 0.361 502 H C -2.812 172.095 175.328 -0.701 0.000 1.235 502 H CA -1.604 54.029 56.048 -0.691 0.000 1.146 502 H CB 2.284 31.410 29.762 -1.059 0.000 1.859 502 H HN 0.430 nan 8.280 nan 0.000 0.548 503 P HA 0.113 nan 4.420 nan 0.000 0.271 503 P C -0.217 176.984 177.300 -0.165 0.000 1.218 503 P CA -0.321 62.421 63.100 -0.597 0.000 0.780 503 P CB 0.350 31.700 31.700 -0.583 0.000 0.901 504 A N 2.328 125.019 122.820 -0.215 0.000 2.603 504 A HA 0.328 4.646 4.320 -0.003 0.000 0.235 504 A C 1.564 179.030 177.584 -0.196 0.000 1.035 504 A CA 1.116 52.888 52.037 -0.441 0.000 0.755 504 A CB -1.585 16.584 19.000 -1.384 0.000 0.954 504 A HN 0.920 nan 8.150 nan 0.000 0.511 505 G N 0.964 109.813 108.800 0.082 0.000 2.213 505 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.226 505 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.226 505 G C 0.835 175.839 174.900 0.174 0.000 0.992 505 G CA 0.950 46.140 45.100 0.150 0.000 0.632 505 G HN 1.292 nan 8.290 nan 0.000 0.511 506 W N 0.866 122.159 121.300 -0.012 0.000 2.379 506 W HA 0.006 4.665 4.660 -0.003 0.000 0.307 506 W C 2.594 179.079 176.519 -0.057 0.000 1.200 506 W CA 2.590 59.881 57.345 -0.090 0.000 1.297 506 W CB -0.597 28.765 29.460 -0.163 0.000 1.140 506 W HN 0.340 nan 8.180 nan 0.000 0.507 507 C N 0.470 119.935 119.300 0.275 0.000 2.413 507 C HA -0.256 4.202 4.460 -0.003 0.000 0.277 507 C C 3.114 178.124 174.990 0.033 0.000 1.228 507 C CA 2.136 61.236 59.018 0.136 0.000 1.731 507 C CB -1.546 26.340 27.740 0.243 0.000 2.042 507 C HN 0.543 nan 8.230 nan 0.000 0.468 508 S N 0.747 116.505 115.700 0.097 0.000 2.383 508 S HA -0.147 4.321 4.470 -0.003 0.000 0.227 508 S C 1.604 176.192 174.600 -0.020 0.000 1.026 508 S CA 1.182 59.419 58.200 0.062 0.000 0.981 508 S CB -0.457 62.815 63.200 0.121 0.000 0.818 508 S HN 0.678 nan 8.310 nan 0.000 0.472 509 K N 1.117 121.475 120.400 -0.069 0.000 2.288 509 K HA 0.008 4.326 4.320 -0.003 0.000 0.201 509 K C 2.079 178.542 176.600 -0.228 0.000 1.048 509 K CA 1.454 57.663 56.287 -0.130 0.000 0.956 509 K CB -0.238 32.181 32.500 -0.134 0.000 0.746 509 K HN 0.727 nan 8.250 nan 0.000 0.461 510 T N -3.583 110.764 114.554 -0.346 0.000 3.044 510 T HA 0.181 4.529 4.350 -0.003 0.000 0.250 510 T C 1.243 175.823 174.700 -0.201 0.000 1.081 510 T CA 0.341 62.204 62.100 -0.396 0.000 1.040 510 T CB 0.661 69.070 68.868 -0.765 0.000 0.962 510 T HN 0.243 nan 8.240 nan 0.000 0.506 511 G N 1.358 110.082 108.800 -0.126 0.000 2.142 511 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.225 511 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.225 511 G C -0.215 174.669 174.900 -0.027 0.000 1.015 511 G CA -0.043 45.022 45.100 -0.058 0.000 0.716 511 G HN 0.828 nan 8.290 nan 0.000 0.508 512 H N 0.894 119.899 119.070 -0.107 0.000 2.467 512 H HA 0.494 5.048 4.556 -0.003 0.000 0.326 512 H C -2.305 173.004 175.328 -0.032 0.000 1.094 512 H CA -1.596 54.414 56.048 -0.062 0.000 1.253 512 H CB 1.734 31.467 29.762 -0.048 0.000 1.439 512 H HN 0.088 nan 8.280 nan 0.000 0.479 513 P HA 0.016 nan 4.420 nan 0.000 0.267 513 P C -0.543 176.856 177.300 0.165 0.000 1.200 513 P CA -0.013 63.117 63.100 0.051 0.000 0.772 513 P CB 0.765 32.428 31.700 -0.061 0.000 0.855 514 L N 3.148 124.399 121.223 0.046 0.000 2.333 514 L HA 0.269 4.607 4.340 -0.003 0.000 0.280 514 L C -0.443 176.313 176.870 -0.189 0.000 1.004 514 L CA -0.817 54.003 54.840 -0.032 0.000 0.820 514 L CB 1.665 43.714 42.059 -0.017 0.000 1.247 514 L HN 0.288 nan 8.230 nan 0.000 0.416 515 Q N 5.537 125.199 119.800 -0.231 0.000 2.295 515 Q HA 0.356 4.694 4.340 -0.003 0.000 0.259 515 Q C -2.258 173.431 176.000 -0.518 0.000 0.976 515 Q CA -1.862 53.758 55.803 -0.304 0.000 0.923 515 Q CB 0.955 29.548 28.738 -0.241 0.000 1.185 515 Q HN 0.405 nan 8.270 nan 0.000 0.410 516 P HA 0.177 nan 4.420 nan 0.000 0.273 516 P C -2.377 174.524 177.300 -0.665 0.000 1.250 516 P CA -1.314 61.094 63.100 -1.153 0.000 0.793 516 P CB -0.338 30.662 31.700 -1.167 0.000 1.011 517 P HA -0.053 nan 4.420 nan 0.000 0.265 517 P C -0.770 176.368 177.300 -0.270 0.000 1.187 517 P CA 0.147 63.059 63.100 -0.314 0.000 0.766 517 P CB 0.323 31.871 31.700 -0.255 0.000 0.820 518 L N 0.000 121.020 121.223 -0.338 0.000 2.949 518 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 518 L CA 0.000 54.538 54.840 -0.503 0.000 0.813 518 L CB 0.000 41.437 42.059 -1.037 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502