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 1oyx_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 -0.055 0.000 1.175 206 W CA 0.000 57.301 57.345 -0.073 0.000 1.226 206 W CB 0.000 29.377 29.460 -0.139 0.000 1.126 207 S N 2.396 117.719 115.700 -0.628 0.000 2.569 207 S HA 0.452 4.921 4.470 -0.003 0.000 0.280 207 S C -0.055 173.936 174.600 -1.014 0.000 1.111 207 S CA -0.796 57.112 58.200 -0.487 0.000 0.887 207 S CB 1.424 64.515 63.200 -0.182 0.000 1.095 207 S HN 0.667 nan 8.310 nan 0.000 0.476 208 W N 0.978 121.996 121.300 -0.469 0.000 2.355 208 W HA -0.010 4.648 4.660 -0.004 0.000 0.309 208 W C 2.463 178.889 176.519 -0.154 0.000 1.206 208 W CA 1.229 58.431 57.345 -0.238 0.000 1.284 208 W CB -0.007 29.511 29.460 0.098 0.000 1.145 208 W HN 0.771 nan 8.180 nan 0.000 0.502 209 E N -0.071 120.215 120.200 0.142 0.000 2.070 209 E HA -0.194 4.154 4.350 -0.003 0.000 0.197 209 E C 2.088 178.689 176.600 0.002 0.000 1.004 209 E CA 1.768 58.211 56.400 0.071 0.000 0.805 209 E CB -0.688 29.035 29.700 0.038 0.000 0.744 209 E HN 0.150 nan 8.360 nan 0.000 0.451 210 S N -0.106 115.538 115.700 -0.094 0.000 2.387 210 S HA -0.127 4.341 4.470 -0.003 0.000 0.226 210 S C 1.772 176.327 174.600 -0.075 0.000 1.026 210 S CA 0.736 58.873 58.200 -0.103 0.000 0.972 210 S CB -0.347 62.758 63.200 -0.157 0.000 0.814 210 S HN 0.329 nan 8.310 nan 0.000 0.477 211 Y N 2.413 122.528 120.300 -0.309 0.000 2.181 211 Y HA -0.045 4.503 4.550 -0.003 0.000 0.288 211 Y C 1.794 177.704 175.900 0.017 0.000 1.146 211 Y CA 1.089 59.079 58.100 -0.184 0.000 1.164 211 Y CB -0.498 37.778 38.460 -0.306 0.000 0.982 211 Y HN 0.148 nan 8.280 nan 0.000 0.515 212 L N -0.296 120.960 121.223 0.055 0.000 2.056 212 L HA -0.194 4.144 4.340 -0.003 0.000 0.207 212 L C 2.377 179.218 176.870 -0.048 0.000 1.078 212 L CA 1.675 56.528 54.840 0.022 0.000 0.749 212 L CB -0.546 41.602 42.059 0.148 0.000 0.901 212 L HN 0.204 nan 8.230 nan 0.000 0.433 213 E N -0.078 120.105 120.200 -0.028 0.000 2.051 213 E HA -0.284 4.064 4.350 -0.003 0.000 0.192 213 E C 2.083 178.651 176.600 -0.053 0.000 0.991 213 E CA 1.309 57.690 56.400 -0.031 0.000 0.799 213 E CB -0.114 29.574 29.700 -0.020 0.000 0.748 213 E HN 0.442 nan 8.360 nan 0.000 0.449 214 E N 0.668 120.826 120.200 -0.070 0.000 2.130 214 E HA -0.243 4.105 4.350 -0.003 0.000 0.196 214 E C 1.592 178.130 176.600 -0.104 0.000 0.998 214 E CA 1.084 57.442 56.400 -0.069 0.000 0.806 214 E CB 0.170 29.845 29.700 -0.042 0.000 0.738 214 E HN 0.194 nan 8.360 nan 0.000 0.459 215 Q N 0.021 119.706 119.800 -0.191 0.000 2.319 215 Q HA 0.064 4.402 4.340 -0.003 0.000 0.202 215 Q C -0.187 175.754 176.000 -0.098 0.000 0.896 215 Q CA 0.067 55.758 55.803 -0.187 0.000 0.942 215 Q CB 0.530 29.046 28.738 -0.371 0.000 1.083 215 Q HN 0.243 nan 8.270 nan 0.000 0.510 216 K N 0.401 120.760 120.400 -0.068 0.000 3.177 216 K HA -0.195 4.123 4.320 -0.003 0.000 0.266 216 K C -0.270 176.317 176.600 -0.022 0.000 0.937 216 K CA 0.549 56.816 56.287 -0.034 0.000 0.702 216 K CB -1.599 30.888 32.500 -0.022 0.000 1.365 216 K HN 0.268 nan 8.250 nan 0.000 0.466 217 A N 0.596 123.402 122.820 -0.023 0.000 2.354 217 A HA 0.851 5.169 4.320 -0.003 0.000 0.321 217 A C -0.330 177.278 177.584 0.040 0.000 1.125 217 A CA -0.817 51.227 52.037 0.011 0.000 0.799 217 A CB 1.073 20.078 19.000 0.008 0.000 1.293 217 A HN 0.269 nan 8.150 nan 0.000 0.452 218 I N 0.843 121.446 120.570 0.056 0.000 2.509 218 I HA 0.380 4.548 4.170 -0.003 0.000 0.293 218 I C 0.505 176.659 176.117 0.060 0.000 1.020 218 I CA -0.492 60.837 61.300 0.047 0.000 1.088 218 I CB 2.575 40.594 38.000 0.032 0.000 1.267 218 I HN 0.787 nan 8.210 nan 0.000 0.430 219 T N 2.286 116.848 114.554 0.012 0.000 2.904 219 T HA 0.628 4.976 4.350 -0.003 0.000 0.290 219 T C 0.251 174.976 174.700 0.043 0.000 1.018 219 T CA -0.877 61.207 62.100 -0.026 0.000 1.075 219 T CB 1.391 70.128 68.868 -0.219 0.000 0.986 219 T HN 0.670 nan 8.240 nan 0.000 0.523 220 A N 3.896 126.795 122.820 0.131 0.000 2.524 220 A HA 0.459 4.777 4.320 -0.003 0.000 0.250 220 A C -2.076 175.628 177.584 0.200 0.000 1.078 220 A CA -1.140 51.006 52.037 0.183 0.000 0.761 220 A CB -0.961 18.267 19.000 0.380 0.000 1.012 220 A HN 0.708 nan 8.150 nan 0.000 0.500 221 P HA 0.034 nan 4.420 nan 0.000 0.269 221 P C 1.288 178.724 177.300 0.227 0.000 1.209 221 P CA -0.341 62.814 63.100 0.091 0.000 0.776 221 P CB 0.703 32.412 31.700 0.014 0.000 0.876 222 V N 2.671 122.686 119.914 0.169 0.000 2.370 222 V HA -0.290 3.828 4.120 -0.003 0.000 0.252 222 V C 2.019 178.257 176.094 0.239 0.000 1.068 222 V CA 2.966 65.377 62.300 0.184 0.000 1.061 222 V CB -1.268 30.588 31.823 0.055 0.000 0.656 222 V HN 0.764 nan 8.190 nan 0.000 0.455 223 S N -0.543 115.227 115.700 0.116 0.000 2.469 223 S HA -0.092 4.376 4.470 -0.003 0.000 0.238 223 S C 1.791 176.392 174.600 0.002 0.000 0.998 223 S CA 1.773 60.007 58.200 0.057 0.000 0.957 223 S CB -0.638 62.569 63.200 0.013 0.000 0.764 223 S HN 0.646 nan 8.310 nan 0.000 0.514 224 L N -0.699 120.474 121.223 -0.082 0.000 2.418 224 L HA 0.287 4.625 4.340 -0.003 0.000 0.218 224 L C 0.180 176.840 176.870 -0.350 0.000 1.125 224 L CA 0.185 54.764 54.840 -0.435 0.000 0.835 224 L CB -0.327 41.075 42.059 -1.094 0.000 0.953 224 L HN 0.263 nan 8.230 nan 0.000 0.454 225 F N -0.173 119.767 119.950 -0.018 0.000 2.378 225 F HA 0.267 4.793 4.527 -0.002 0.000 0.325 225 F C 0.901 176.745 175.800 0.073 0.000 1.097 225 F CA -0.911 57.153 58.000 0.107 0.000 1.079 225 F CB 0.440 39.508 39.000 0.114 0.000 1.240 225 F HN -0.122 nan 8.300 nan 0.000 0.519 226 Q N 1.521 121.488 119.800 0.279 0.000 2.392 226 Q HA -0.002 4.336 4.340 -0.003 0.000 0.262 226 Q C 0.757 176.863 176.000 0.177 0.000 1.003 226 Q CA 0.069 55.981 55.803 0.181 0.000 0.888 226 Q CB 0.518 29.341 28.738 0.142 0.000 1.260 226 Q HN 0.616 nan 8.270 nan 0.000 0.435 227 D N 0.937 121.413 120.400 0.127 0.000 2.149 227 D HA -0.181 4.457 4.640 -0.003 0.000 0.194 227 D C 1.697 178.062 176.300 0.108 0.000 1.001 227 D CA 2.092 56.153 54.000 0.101 0.000 0.849 227 D CB -0.031 40.817 40.800 0.079 0.000 0.939 227 D HN 0.649 nan 8.370 nan 0.000 0.449 228 S N 0.258 116.031 115.700 0.121 0.000 2.399 228 S HA -0.193 4.275 4.470 -0.003 0.000 0.231 228 S C 1.877 176.593 174.600 0.192 0.000 1.022 228 S CA 0.877 59.164 58.200 0.145 0.000 0.983 228 S CB -0.381 62.892 63.200 0.121 0.000 0.803 228 S HN 0.319 nan 8.310 nan 0.000 0.480 229 Q N 0.726 120.626 119.800 0.166 0.000 2.245 229 Q HA 0.260 4.598 4.340 -0.003 0.000 0.201 229 Q C 2.299 178.385 176.000 0.142 0.000 0.955 229 Q CA 1.137 57.024 55.803 0.141 0.000 0.870 229 Q CB -0.268 28.550 28.738 0.134 0.000 0.945 229 Q HN 0.785 nan 8.270 nan 0.000 0.461 230 A N 0.216 123.108 122.820 0.120 0.000 2.115 230 A HA 0.105 4.423 4.320 -0.003 0.000 0.211 230 A C 0.858 178.524 177.584 0.137 0.000 1.169 230 A CA -0.221 51.858 52.037 0.071 0.000 0.787 230 A CB 0.338 19.349 19.000 0.019 0.000 0.858 230 A HN 0.190 nan 8.150 nan 0.000 0.474 231 V N 2.441 122.404 119.914 0.083 0.000 2.485 231 V HA 0.225 4.343 4.120 -0.003 0.000 0.287 231 V C 1.365 177.298 176.094 -0.269 0.000 1.022 231 V CA 1.366 63.572 62.300 -0.155 0.000 1.067 231 V CB 0.878 32.577 31.823 -0.208 0.000 0.967 231 V HN 0.620 nan 8.190 nan 0.000 0.479 232 T N 1.887 116.212 114.554 -0.382 0.000 2.985 232 T HA 0.072 4.420 4.350 -0.003 0.000 0.254 232 T C 1.176 175.651 174.700 -0.374 0.000 1.021 232 T CA 0.742 62.560 62.100 -0.470 0.000 0.957 232 T CB -0.247 68.411 68.868 -0.350 0.000 1.047 232 T HN 0.940 nan 8.240 nan 0.000 0.511 233 H N 0.401 119.333 119.070 -0.230 0.000 2.539 233 H HA 0.426 4.981 4.556 -0.003 0.000 0.269 233 H C -0.017 175.221 175.328 -0.150 0.000 0.980 233 H CA -1.102 54.849 56.048 -0.162 0.000 1.152 233 H CB -0.749 28.958 29.762 -0.093 0.000 1.407 233 H HN 0.147 nan 8.280 nan 0.000 0.564 234 N N 2.173 120.845 118.700 -0.046 0.000 2.514 234 N HA 0.086 4.824 4.740 -0.003 0.000 0.277 234 N C -0.162 175.356 175.510 0.014 0.000 1.126 234 N CA -0.313 52.748 53.050 0.020 0.000 0.978 234 N CB 1.005 39.492 38.487 -0.001 0.000 1.106 234 N HN 0.171 nan 8.380 nan 0.000 0.461 235 K N 1.315 121.778 120.400 0.105 0.000 2.270 235 K HA 0.111 4.429 4.320 -0.003 0.000 0.276 235 K C 0.110 176.850 176.600 0.232 0.000 1.023 235 K CA -0.366 55.996 56.287 0.124 0.000 0.955 235 K CB 0.428 32.968 32.500 0.067 0.000 0.975 235 K HN 0.400 nan 8.250 nan 0.000 0.471 236 N N 1.368 120.208 118.700 0.233 0.000 2.402 236 N HA 0.069 4.807 4.740 -0.003 0.000 0.252 236 N C 0.607 176.152 175.510 0.058 0.000 1.118 236 N CA 0.083 53.236 53.050 0.170 0.000 0.945 236 N CB 0.640 39.221 38.487 0.157 0.000 1.147 236 N HN 0.676 nan 8.380 nan 0.000 0.495 237 G N 2.667 111.433 108.800 -0.056 0.000 3.042 237 G HA2 0.026 3.984 3.960 -0.003 0.000 0.212 237 G HA3 0.026 3.984 3.960 -0.003 0.000 0.212 237 G C 0.239 174.983 174.900 -0.260 0.000 1.166 237 G CA -0.244 44.758 45.100 -0.164 0.000 0.767 237 G HN 0.474 nan 8.290 nan 0.000 0.546 238 F N 1.483 121.349 119.950 -0.141 0.000 2.484 238 F HA 0.392 4.917 4.527 -0.003 0.000 0.360 238 F C 0.666 176.410 175.800 -0.095 0.000 1.101 238 F CA -0.041 57.868 58.000 -0.151 0.000 1.251 238 F CB 1.072 39.953 39.000 -0.198 0.000 1.132 238 F HN -0.253 nan 8.300 nan 0.000 0.570 239 K N 3.718 124.170 120.400 0.086 0.000 2.328 239 K HA 0.455 4.773 4.320 -0.003 0.000 0.246 239 K C -0.617 176.004 176.600 0.036 0.000 0.955 239 K CA -0.928 55.382 56.287 0.040 0.000 0.817 239 K CB 2.066 34.572 32.500 0.010 0.000 1.208 239 K HN 0.514 nan 8.250 nan 0.000 0.432 240 L N 1.655 122.883 121.223 0.009 0.000 2.593 240 L HA 0.052 4.390 4.340 -0.003 0.000 0.287 240 L C 1.194 178.068 176.870 0.007 0.000 1.243 240 L CA 1.024 55.860 54.840 -0.007 0.000 0.890 240 L CB -0.647 41.401 42.059 -0.018 0.000 1.134 240 L HN 0.928 nan 8.230 nan 0.000 0.502 244 L N -2.320 119.133 121.223 0.383 0.000 2.816 244 L HA 0.637 4.975 4.340 -0.003 0.000 0.262 244 L C -1.272 175.846 176.870 0.414 0.000 1.106 244 L CA -1.153 53.877 54.840 0.317 0.000 0.973 244 L CB 1.585 43.878 42.059 0.389 0.000 1.570 244 L HN 0.496 nan 8.230 nan 0.000 0.379 245 E N -0.831 119.551 120.200 0.302 0.000 2.227 245 E HA 0.779 5.127 4.350 -0.003 0.000 0.268 245 E C -0.815 175.928 176.600 0.237 0.000 0.907 245 E CA -0.817 55.791 56.400 0.348 0.000 0.786 245 E CB 2.328 32.303 29.700 0.458 0.000 1.191 245 E HN 0.945 nan 8.360 nan 0.000 0.411 246 G N 0.988 109.975 108.800 0.310 0.000 2.576 246 G HA2 0.422 4.380 3.960 -0.003 0.000 0.290 246 G HA3 0.422 4.380 3.960 -0.003 0.000 0.290 246 G C -0.887 174.198 174.900 0.309 0.000 1.442 246 G CA -0.983 44.266 45.100 0.249 0.000 0.792 246 G HN 0.578 nan 8.290 nan 0.000 0.491 247 I N -1.147 119.506 120.570 0.139 0.000 2.696 247 I HA 0.473 4.642 4.170 -0.003 0.000 0.284 247 I C -0.409 175.737 176.117 0.048 0.000 1.129 247 I CA -0.568 60.735 61.300 0.006 0.000 1.410 247 I CB 1.187 39.149 38.000 -0.063 0.000 1.399 247 I HN 0.269 nan 8.210 nan 0.000 0.579 248 D N 6.502 126.977 120.400 0.126 0.000 2.343 248 D HA 0.224 4.862 4.640 -0.003 0.000 0.255 248 D C -1.745 174.478 176.300 -0.129 0.000 1.187 248 D CA -2.386 51.615 54.000 0.002 0.000 0.875 248 D CB 1.520 42.352 40.800 0.055 0.000 1.136 248 D HN 0.334 nan 8.370 nan 0.000 0.469 249 P HA -0.132 nan 4.420 nan 0.000 0.221 249 P C 0.912 178.163 177.300 -0.082 0.000 1.145 249 P CA 0.913 63.885 63.100 -0.214 0.000 0.795 249 P CB 0.367 31.874 31.700 -0.323 0.000 0.775 250 Q N -1.251 118.510 119.800 -0.065 0.000 2.339 250 Q HA -0.013 4.325 4.340 -0.003 0.000 0.205 250 Q C 0.381 176.403 176.000 0.038 0.000 0.925 250 Q CA 0.977 56.782 55.803 0.004 0.000 0.898 250 Q CB -0.021 28.742 28.738 0.042 0.000 1.013 250 Q HN 0.360 nan 8.270 nan 0.000 0.504 251 H N 0.079 119.099 119.070 -0.082 0.000 2.423 251 H HA 0.220 4.774 4.556 -0.003 0.000 0.237 251 H C -2.000 173.330 175.328 0.003 0.000 1.391 251 H CA -1.734 54.294 56.048 -0.032 0.000 1.453 251 H CB 1.330 31.078 29.762 -0.023 0.000 1.484 251 H HN 0.205 nan 8.280 nan 0.000 0.505 252 P HA -0.097 nan 4.420 nan 0.000 0.239 252 P C 0.909 178.294 177.300 0.142 0.000 1.184 252 P CA 0.479 63.671 63.100 0.153 0.000 0.760 252 P CB 0.203 32.035 31.700 0.220 0.000 0.884 256 F N 2.577 122.640 119.950 0.189 0.000 2.603 256 F HA 0.649 5.174 4.527 -0.003 0.000 0.317 256 F C -0.425 175.399 175.800 0.041 0.000 1.066 256 F CA -1.195 56.854 58.000 0.081 0.000 0.941 256 F CB 1.276 40.422 39.000 0.244 0.000 1.291 256 F HN 0.133 nan 8.300 nan 0.000 0.472 257 I N 3.628 124.254 120.570 0.094 0.000 2.471 257 I HA 0.268 4.436 4.170 -0.003 0.000 0.286 257 I C -0.239 175.963 176.117 0.142 0.000 1.079 257 I CA -0.057 61.266 61.300 0.038 0.000 1.398 257 I CB -0.057 37.730 38.000 -0.355 0.000 1.403 257 I HN 0.362 nan 8.210 nan 0.000 0.530 258 L N 5.635 126.961 121.223 0.171 0.000 2.371 258 L HA 0.609 4.947 4.340 -0.003 0.000 0.262 258 L C -0.118 176.823 176.870 0.118 0.000 1.006 258 L CA -0.508 54.353 54.840 0.034 0.000 0.818 258 L CB 2.502 44.502 42.059 -0.098 0.000 1.354 258 L HN 0.467 nan 8.230 nan 0.000 0.415 259 T N 0.555 115.144 114.554 0.058 0.000 2.876 259 T HA 0.402 4.750 4.350 -0.003 0.000 0.289 259 T C -0.494 174.188 174.700 -0.029 0.000 1.014 259 T CA -0.477 61.678 62.100 0.091 0.000 0.986 259 T CB 2.321 71.290 68.868 0.169 0.000 1.021 259 T HN 0.179 nan 8.240 nan 0.000 0.458 260 V N 3.013 122.906 119.914 -0.035 0.000 2.439 260 V HA 0.353 4.471 4.120 -0.003 0.000 0.271 260 V C 1.137 177.160 176.094 -0.118 0.000 1.040 260 V CA 0.118 62.346 62.300 -0.120 0.000 1.002 260 V CB 0.413 32.202 31.823 -0.058 0.000 1.000 260 V HN 1.153 nan 8.190 nan 0.000 0.477 261 A N 4.330 127.031 122.820 -0.198 0.000 2.115 261 A HA 0.315 4.633 4.320 -0.003 0.000 0.211 261 A C 0.758 178.223 177.584 -0.197 0.000 1.169 261 A CA 0.336 52.259 52.037 -0.189 0.000 0.787 261 A CB 0.267 19.137 19.000 -0.217 0.000 0.858 261 A HN 0.767 nan 8.150 nan 0.000 0.474 262 E N -1.231 118.813 120.200 -0.259 0.000 2.388 262 E HA 0.514 4.863 4.350 -0.003 0.000 0.280 262 E C -2.184 174.313 176.600 -0.172 0.000 1.019 262 E CA -0.486 55.795 56.400 -0.197 0.000 0.806 262 E CB 2.143 31.716 29.700 -0.211 0.000 1.246 262 E HN -0.036 nan 8.360 nan 0.000 0.443 263 V N 2.078 121.973 119.914 -0.031 0.000 2.588 263 V HA 0.501 4.619 4.120 -0.003 0.000 0.304 263 V C -0.953 175.209 176.094 0.113 0.000 1.042 263 V CA -0.745 61.579 62.300 0.041 0.000 0.877 263 V CB 1.595 33.434 31.823 0.026 0.000 0.996 263 V HN 0.799 nan 8.190 nan 0.000 0.425 264 C N 4.939 124.354 119.300 0.192 0.000 2.660 264 C HA 0.715 5.173 4.460 -0.003 0.000 0.336 264 C C 1.066 176.110 174.990 0.090 0.000 1.058 264 C CA 0.502 59.559 59.018 0.066 0.000 1.368 264 C CB -0.436 27.268 27.740 -0.061 0.000 1.884 264 C HN 1.576 nan 8.230 nan 0.000 0.454 265 G N 4.551 113.373 108.800 0.036 0.000 2.596 265 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.304 265 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.304 265 G C 0.303 175.274 174.900 0.119 0.000 1.189 265 G CA 1.181 46.311 45.100 0.050 0.000 0.986 265 G HN 1.098 nan 8.290 nan 0.000 0.548 266 Y N 4.284 124.533 120.300 -0.085 0.000 2.495 266 Y HA 0.443 4.991 4.550 -0.003 0.000 0.293 266 Y C 1.583 177.560 175.900 0.128 0.000 1.186 266 Y CA 0.294 58.374 58.100 -0.033 0.000 1.266 266 Y CB -0.039 38.310 38.460 -0.185 0.000 1.101 266 Y HN 0.332 nan 8.280 nan 0.000 0.517 267 R N 0.753 121.368 120.500 0.192 0.000 2.832 267 R HA 0.716 5.054 4.340 -0.003 0.000 0.271 267 R C -1.360 175.072 176.300 0.221 0.000 0.996 267 R CA -1.095 55.153 56.100 0.248 0.000 0.977 267 R CB 2.255 32.824 30.300 0.449 0.000 1.168 267 R HN 0.168 nan 8.270 nan 0.000 0.482 268 L N -1.757 119.543 121.223 0.127 0.000 2.434 268 L HA 0.668 5.006 4.340 -0.003 0.000 0.260 268 L C -0.654 175.950 176.870 -0.443 0.000 0.983 268 L CA -1.198 53.557 54.840 -0.141 0.000 0.820 268 L CB 2.239 44.098 42.059 -0.333 0.000 1.361 268 L HN 0.459 nan 8.230 nan 0.000 0.410 269 R N 2.257 122.203 120.500 -0.924 0.000 2.265 269 R HA 0.737 5.076 4.340 -0.003 0.000 0.319 269 R C -1.441 174.392 176.300 -0.778 0.000 1.006 269 R CA -0.442 54.899 56.100 -1.265 0.000 0.880 269 R CB 1.008 30.334 30.300 -1.622 0.000 1.077 269 R HN 0.776 nan 8.270 nan 0.000 0.454 270 L N 3.517 124.212 121.223 -0.880 0.000 2.325 270 L HA 0.400 4.739 4.340 -0.003 0.000 0.278 270 L C -0.424 176.095 176.870 -0.584 0.000 1.023 270 L CA -0.995 53.376 54.840 -0.782 0.000 0.811 270 L CB 1.577 42.966 42.059 -1.118 0.000 1.249 270 L HN 0.658 nan 8.230 nan 0.000 0.431 271 H N 1.889 120.715 119.070 -0.406 0.000 2.489 271 H HA 0.424 4.978 4.556 -0.003 0.000 0.343 271 H C -1.190 174.071 175.328 -0.111 0.000 1.086 271 H CA -0.633 55.312 56.048 -0.172 0.000 1.198 271 H CB 1.032 30.748 29.762 -0.077 0.000 1.490 271 H HN 0.253 nan 8.280 nan 0.000 0.504 272 F N 3.439 123.090 119.950 -0.499 0.000 2.466 272 F HA 0.105 4.630 4.527 -0.003 0.000 0.363 272 F C 0.399 176.014 175.800 -0.309 0.000 1.109 272 F CA -0.367 57.469 58.000 -0.274 0.000 1.161 272 F CB 0.084 38.961 39.000 -0.205 0.000 1.117 272 F HN 0.574 nan 8.300 nan 0.000 0.539 273 D N 2.454 122.921 120.400 0.111 0.000 2.531 273 D HA 0.289 4.927 4.640 -0.003 0.000 0.239 273 D C 1.176 177.547 176.300 0.120 0.000 1.144 273 D CA 1.632 55.745 54.000 0.188 0.000 0.869 273 D CB 0.711 41.648 40.800 0.227 0.000 1.160 273 D HN 0.811 nan 8.370 nan 0.000 0.484 274 G N 1.215 110.067 108.800 0.087 0.000 2.241 274 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.244 274 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.244 274 G C 0.062 174.784 174.900 -0.296 0.000 0.998 274 G CA -0.076 44.946 45.100 -0.130 0.000 0.621 274 G HN 0.480 nan 8.290 nan 0.000 0.519 275 Y N 0.809 121.164 120.300 0.092 0.000 2.596 275 Y HA 0.711 5.260 4.550 -0.003 0.000 0.326 275 Y C 1.082 177.079 175.900 0.161 0.000 1.167 275 Y CA -0.118 58.032 58.100 0.082 0.000 1.246 275 Y CB 1.379 39.828 38.460 -0.019 0.000 1.347 275 Y HN 0.174 nan 8.280 nan 0.000 0.515 276 S N 1.165 117.082 115.700 0.362 0.000 2.572 276 S HA -0.031 4.437 4.470 -0.003 0.000 0.279 276 S C 1.170 175.926 174.600 0.260 0.000 1.341 276 S CA -0.578 57.759 58.200 0.228 0.000 1.043 276 S CB 0.476 63.711 63.200 0.060 0.000 0.887 276 S HN 0.781 nan 8.310 nan 0.000 0.516 277 E N 2.803 123.163 120.200 0.267 0.000 2.401 277 E HA -0.144 4.204 4.350 -0.003 0.000 0.199 277 E C 1.987 178.641 176.600 0.089 0.000 1.023 277 E CA 1.314 57.862 56.400 0.246 0.000 0.859 277 E CB -1.452 28.313 29.700 0.108 0.000 0.780 277 E HN 0.770 nan 8.360 nan 0.000 0.523 278 C N 0.375 119.637 119.300 -0.063 0.000 2.437 278 C HA 0.050 4.509 4.460 -0.003 0.000 0.283 278 C C 1.980 176.867 174.990 -0.172 0.000 1.424 278 C CA 0.295 59.218 59.018 -0.159 0.000 1.782 278 C CB -1.417 26.165 27.740 -0.263 0.000 1.833 278 C HN 0.295 nan 8.230 nan 0.000 0.532 279 H N 0.455 119.585 119.070 0.101 0.000 2.539 279 H HA 0.237 4.791 4.556 -0.003 0.000 0.269 279 H C -0.219 175.317 175.328 0.347 0.000 0.980 279 H CA 0.224 56.347 56.048 0.125 0.000 1.152 279 H CB -0.384 29.339 29.762 -0.066 0.000 1.407 279 H HN 0.544 nan 8.280 nan 0.000 0.564 280 D N 1.395 121.989 120.400 0.324 0.000 2.400 280 D HA 0.159 4.797 4.640 -0.003 0.000 0.238 280 D C 0.464 176.901 176.300 0.228 0.000 1.157 280 D CA 0.364 54.481 54.000 0.196 0.000 0.889 280 D CB 0.563 41.374 40.800 0.019 0.000 1.199 280 D HN 0.203 nan 8.370 nan 0.000 0.436 281 F N -1.673 118.221 119.950 -0.093 0.000 2.662 281 F HA 0.715 5.240 4.527 -0.003 0.000 0.312 281 F C -1.566 174.136 175.800 -0.163 0.000 1.113 281 F CA -1.449 56.532 58.000 -0.032 0.000 0.951 281 F CB 0.993 40.016 39.000 0.038 0.000 1.344 281 F HN 0.149 nan 8.300 nan 0.000 0.462 282 W N 2.114 123.474 121.300 0.101 0.000 2.606 282 W HA 0.724 5.382 4.660 -0.003 0.000 0.332 282 W C -0.750 175.805 176.519 0.060 0.000 1.052 282 W CA -0.810 56.525 57.345 -0.016 0.000 1.223 282 W CB 1.953 31.436 29.460 0.038 0.000 1.383 282 W HN 0.577 nan 8.180 nan 0.000 0.524 283 V N -0.161 119.855 119.914 0.170 0.000 3.160 283 V HA 0.600 4.718 4.120 -0.003 0.000 0.310 283 V C -0.541 175.589 176.094 0.060 0.000 1.181 283 V CA -1.554 60.808 62.300 0.104 0.000 1.047 283 V CB 1.600 33.413 31.823 -0.016 0.000 1.068 283 V HN 0.618 nan 8.190 nan 0.000 0.441 284 N N 0.591 119.313 118.700 0.036 0.000 2.493 284 N HA 0.626 5.364 4.740 -0.003 0.000 0.275 284 N C 1.050 176.400 175.510 -0.266 0.000 1.186 284 N CA -0.092 52.947 53.050 -0.018 0.000 0.978 284 N CB 1.568 40.141 38.487 0.144 0.000 1.184 284 N HN 0.993 nan 8.380 nan 0.000 0.487 285 A N 1.028 123.502 122.820 -0.576 0.000 2.119 285 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 285 A C 1.195 178.608 177.584 -0.285 0.000 1.153 285 A CA 0.961 52.674 52.037 -0.540 0.000 0.692 285 A CB -0.517 18.078 19.000 -0.675 0.000 0.799 285 A HN 0.808 nan 8.150 nan 0.000 0.458 286 N N -0.094 118.484 118.700 -0.203 0.000 2.295 286 N HA 0.039 4.777 4.740 -0.003 0.000 0.221 286 N C 0.086 175.602 175.510 0.010 0.000 1.129 286 N CA 0.505 53.582 53.050 0.044 0.000 0.836 286 N CB -0.536 38.105 38.487 0.255 0.000 1.040 286 N HN 0.116 nan 8.380 nan 0.000 0.494 287 S N 1.845 117.504 115.700 -0.070 0.000 2.537 287 S HA 0.138 4.606 4.470 -0.003 0.000 0.286 287 S C -1.437 173.094 174.600 -0.115 0.000 1.299 287 S CA -0.927 57.220 58.200 -0.088 0.000 1.067 287 S CB 0.698 63.824 63.200 -0.123 0.000 0.864 287 S HN 0.241 nan 8.310 nan 0.000 0.494 288 P HA 0.200 nan 4.420 nan 0.000 0.257 288 P C -0.225 176.863 177.300 -0.353 0.000 1.281 288 P CA 0.178 63.167 63.100 -0.186 0.000 0.826 288 P CB 0.146 31.755 31.700 -0.151 0.000 1.237 289 D N 0.474 120.669 120.400 -0.343 0.000 2.368 289 D HA 0.170 4.808 4.640 -0.003 0.000 0.218 289 D C 0.970 177.029 176.300 -0.401 0.000 1.112 289 D CA 0.183 53.966 54.000 -0.363 0.000 0.834 289 D CB 0.854 41.528 40.800 -0.210 0.000 0.953 289 D HN 0.386 nan 8.370 nan 0.000 0.505 290 I N -2.414 117.817 120.570 -0.565 0.000 2.828 290 I HA 0.514 4.682 4.170 -0.003 0.000 0.302 290 I C -0.854 174.807 176.117 -0.760 0.000 1.101 290 I CA -0.780 60.262 61.300 -0.430 0.000 1.031 290 I CB 2.641 40.605 38.000 -0.059 0.000 1.231 290 I HN -0.260 nan 8.210 nan 0.000 0.427 291 H N 1.807 120.700 119.070 -0.295 0.000 3.012 291 H HA 0.492 5.046 4.556 -0.003 0.000 0.367 291 H C -2.831 171.771 175.328 -1.211 0.000 1.211 291 H CA -1.692 53.794 56.048 -0.936 0.000 1.139 291 H CB 2.380 31.337 29.762 -1.340 0.000 1.838 291 H HN 0.417 nan 8.280 nan 0.000 0.550 292 P HA 0.137 nan 4.420 nan 0.000 0.274 292 P C -0.281 176.801 177.300 -0.365 0.000 1.231 292 P CA -0.436 62.095 63.100 -0.949 0.000 0.790 292 P CB 0.448 31.742 31.700 -0.677 0.000 0.951 293 A N 1.751 124.306 122.820 -0.442 0.000 2.580 293 A HA 0.343 4.661 4.320 -0.003 0.000 0.244 293 A C 1.521 178.837 177.584 -0.447 0.000 1.045 293 A CA 1.096 52.663 52.037 -0.784 0.000 0.761 293 A CB -1.713 16.342 19.000 -1.574 0.000 0.962 293 A HN 0.906 nan 8.150 nan 0.000 0.512 294 G N 1.402 110.096 108.800 -0.178 0.000 2.232 294 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.226 294 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.226 294 G C 0.861 175.701 174.900 -0.100 0.000 0.996 294 G CA 0.895 45.936 45.100 -0.099 0.000 0.626 294 G HN 1.381 nan 8.290 nan 0.000 0.509 295 W N 1.930 123.122 121.300 -0.180 0.000 2.358 295 W HA 0.043 4.701 4.660 -0.003 0.000 0.303 295 W C 2.327 178.697 176.519 -0.249 0.000 1.208 295 W CA 2.890 60.095 57.345 -0.233 0.000 1.274 295 W CB -0.500 28.804 29.460 -0.260 0.000 1.138 295 W HN 0.533 nan 8.180 nan 0.000 0.515 296 F N 1.920 121.830 119.950 -0.068 0.000 2.134 296 F HA -0.162 4.363 4.527 -0.003 0.000 0.299 296 F C 2.110 177.746 175.800 -0.273 0.000 1.097 296 F CA 1.929 59.747 58.000 -0.302 0.000 1.264 296 F CB -1.373 37.639 39.000 0.021 0.000 1.001 296 F HN 0.182 nan 8.300 nan 0.000 0.479 297 E N 1.178 120.743 120.200 -1.057 0.000 2.152 297 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 297 E C 1.673 178.045 176.600 -0.380 0.000 0.983 297 E CA 1.250 57.230 56.400 -0.700 0.000 0.818 297 E CB -0.551 28.693 29.700 -0.760 0.000 0.758 297 E HN 0.533 nan 8.360 nan 0.000 0.467 298 K N 0.547 120.707 120.400 -0.400 0.000 2.400 298 K HA 0.031 4.349 4.320 -0.003 0.000 0.194 298 K C 1.356 177.757 176.600 -0.331 0.000 1.033 298 K CA 1.302 57.413 56.287 -0.293 0.000 1.021 298 K CB 0.469 32.829 32.500 -0.234 0.000 0.808 298 K HN 0.268 nan 8.250 nan 0.000 0.505 299 T N -3.874 110.378 114.554 -0.504 0.000 3.091 299 T HA 0.247 4.596 4.350 -0.003 0.000 0.277 299 T C 1.030 175.658 174.700 -0.120 0.000 0.996 299 T CA 0.090 61.891 62.100 -0.497 0.000 0.897 299 T CB 0.919 69.070 68.868 -1.195 0.000 1.109 299 T HN 0.184 nan 8.240 nan 0.000 0.534 300 G N 1.624 110.378 108.800 -0.078 0.000 2.171 300 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.238 300 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.238 300 G C -0.459 174.419 174.900 -0.038 0.000 1.039 300 G CA -0.163 44.929 45.100 -0.014 0.000 0.759 300 G HN 0.758 nan 8.290 nan 0.000 0.501 301 H N -0.071 118.869 119.070 -0.216 0.000 2.472 301 H HA 0.604 5.158 4.556 -0.003 0.000 0.338 301 H C 0.484 175.841 175.328 0.049 0.000 1.133 301 H CA -0.548 55.414 56.048 -0.143 0.000 1.216 301 H CB 1.082 30.527 29.762 -0.529 0.000 1.497 301 H HN 0.269 nan 8.280 nan 0.000 0.500 302 K N 1.950 122.424 120.400 0.123 0.000 2.218 302 K HA 0.253 4.571 4.320 -0.003 0.000 0.276 302 K C -0.437 176.117 176.600 -0.077 0.000 1.022 302 K CA -0.524 55.788 56.287 0.042 0.000 0.946 302 K CB 1.242 33.747 32.500 0.008 0.000 1.000 302 K HN 0.279 nan 8.250 nan 0.000 0.468 303 L N 3.677 124.673 121.223 -0.379 0.000 2.282 303 L HA 0.170 4.509 4.340 -0.003 0.000 0.288 303 L C -0.667 175.898 176.870 -0.509 0.000 1.033 303 L CA -0.595 53.861 54.840 -0.640 0.000 0.807 303 L CB 1.417 42.677 42.059 -1.331 0.000 1.209 303 L HN 0.618 nan 8.230 nan 0.000 0.423 304 Q N 6.676 126.101 119.800 -0.625 0.000 2.361 304 Q HA 0.361 4.699 4.340 -0.003 0.000 0.250 304 Q C -2.245 173.440 176.000 -0.525 0.000 1.023 304 Q CA -1.761 53.656 55.803 -0.644 0.000 0.915 304 Q CB 1.032 29.065 28.738 -1.176 0.000 1.238 304 Q HN 0.431 nan 8.270 nan 0.000 0.451 305 P HA 0.305 nan 4.420 nan 0.000 0.277 305 P C -2.526 174.638 177.300 -0.225 0.000 1.271 305 P CA -1.795 61.010 63.100 -0.491 0.000 0.795 305 P CB -0.301 31.186 31.700 -0.356 0.000 1.101 306 P HA 0.048 nan 4.420 nan 0.000 0.267 306 P C -0.001 177.287 177.300 -0.020 0.000 1.200 306 P CA 0.099 63.117 63.100 -0.137 0.000 0.772 306 P CB 0.133 31.680 31.700 -0.255 0.000 0.855 307 K N 1.996 122.189 120.400 -0.345 0.000 2.504 307 K HA 0.079 4.397 4.320 -0.003 0.000 0.278 307 K C 1.220 177.790 176.600 -0.050 0.000 1.025 307 K CA 1.291 57.341 56.287 -0.395 0.000 1.093 307 K CB -0.889 31.081 32.500 -0.882 0.000 0.873 307 K HN 0.779 nan 8.250 nan 0.000 0.483 308 G N 2.737 111.549 108.800 0.020 0.000 2.217 308 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.246 308 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.246 308 G C -0.412 174.503 174.900 0.025 0.000 0.990 308 G CA 0.122 45.234 45.100 0.020 0.000 0.627 308 G HN 0.590 nan 8.290 nan 0.000 0.522 309 Y N 1.806 122.096 120.300 -0.016 0.000 2.300 309 Y HA 0.569 5.117 4.550 -0.003 0.000 0.328 309 Y C 1.131 177.029 175.900 -0.004 0.000 1.270 309 Y CA -0.225 57.878 58.100 0.005 0.000 1.352 309 Y CB 0.736 39.204 38.460 0.014 0.000 1.286 309 Y HN -0.037 nan 8.280 nan 0.000 0.536 310 K N 1.220 121.717 120.400 0.162 0.000 2.098 310 K HA 0.122 4.440 4.320 -0.003 0.000 0.258 310 K C 0.739 177.407 176.600 0.115 0.000 0.973 310 K CA -0.555 55.793 56.287 0.101 0.000 0.898 310 K CB 1.270 33.808 32.500 0.063 0.000 1.057 310 K HN 0.781 nan 8.250 nan 0.000 0.447 311 E N 1.520 121.748 120.200 0.047 0.000 2.077 311 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 311 E C 1.308 177.963 176.600 0.093 0.000 0.989 311 E CA 1.340 57.751 56.400 0.019 0.000 0.800 311 E CB 0.291 29.975 29.700 -0.027 0.000 0.746 311 E HN 0.601 nan 8.360 nan 0.000 0.452 312 E N 0.200 120.454 120.200 0.091 0.000 2.274 312 E HA -0.187 4.161 4.350 -0.003 0.000 0.194 312 E C 1.819 178.495 176.600 0.126 0.000 0.996 312 E CA 0.581 57.042 56.400 0.103 0.000 0.840 312 E CB 0.102 29.845 29.700 0.070 0.000 0.772 312 E HN 0.254 nan 8.360 nan 0.000 0.491 313 E N -0.444 119.845 120.200 0.148 0.000 2.274 313 E HA -0.109 4.239 4.350 -0.003 0.000 0.194 313 E C 0.012 176.774 176.600 0.270 0.000 0.996 313 E CA -0.022 56.485 56.400 0.178 0.000 0.840 313 E CB 0.075 29.876 29.700 0.169 0.000 0.772 313 E HN 0.068 nan 8.360 nan 0.000 0.491 314 F N 1.173 121.191 119.950 0.115 0.000 2.427 314 F HA 0.226 4.751 4.527 -0.003 0.000 0.352 314 F C -0.353 175.448 175.800 0.002 0.000 1.100 314 F CA -0.252 57.735 58.000 -0.022 0.000 1.191 314 F CB 1.278 40.100 39.000 -0.296 0.000 1.128 314 F HN -0.212 nan 8.300 nan 0.000 0.533 315 S N 5.648 120.899 115.700 -0.749 0.000 2.557 315 S HA 0.219 4.688 4.470 -0.003 0.000 0.291 315 S C 0.206 174.368 174.600 -0.731 0.000 1.116 315 S CA -0.778 57.140 58.200 -0.470 0.000 0.992 315 S CB 0.507 63.625 63.200 -0.136 0.000 1.028 315 S HN 0.908 nan 8.310 nan 0.000 0.484 316 W N 2.902 124.003 121.300 -0.332 0.000 2.358 316 W HA -0.135 4.523 4.660 -0.003 0.000 0.303 316 W C 2.845 179.348 176.519 -0.026 0.000 1.208 316 W CA 1.723 59.017 57.345 -0.086 0.000 1.274 316 W CB -0.175 29.374 29.460 0.148 0.000 1.138 316 W HN 0.937 nan 8.180 nan 0.000 0.515 317 S N -0.437 115.398 115.700 0.225 0.000 2.368 317 S HA -0.310 4.158 4.470 -0.003 0.000 0.225 317 S C 1.710 176.369 174.600 0.099 0.000 1.030 317 S CA 1.563 59.853 58.200 0.151 0.000 0.999 317 S CB -0.750 62.509 63.200 0.098 0.000 0.844 317 S HN 0.334 nan 8.310 nan 0.000 0.459 318 Q N -0.020 119.804 119.800 0.040 0.000 2.119 318 Q HA -0.049 4.289 4.340 -0.003 0.000 0.201 318 Q C 1.908 177.954 176.000 0.075 0.000 0.972 318 Q CA 1.494 57.319 55.803 0.038 0.000 0.847 318 Q CB -0.659 28.087 28.738 0.013 0.000 0.903 318 Q HN 0.716 nan 8.270 nan 0.000 0.433 319 Y N 0.120 120.339 120.300 -0.135 0.000 2.200 319 Y HA -0.137 4.411 4.550 -0.003 0.000 0.290 319 Y C 1.577 177.525 175.900 0.080 0.000 1.137 319 Y CA 1.532 59.579 58.100 -0.088 0.000 1.163 319 Y CB -0.134 38.122 38.460 -0.340 0.000 0.988 319 Y HN 0.126 nan 8.280 nan 0.000 0.518 320 L N -0.334 120.994 121.223 0.176 0.000 2.131 320 L HA -0.211 4.128 4.340 -0.003 0.000 0.210 320 L C 2.620 179.508 176.870 0.030 0.000 1.092 320 L CA 1.701 56.617 54.840 0.126 0.000 0.759 320 L CB -0.476 41.719 42.059 0.226 0.000 0.903 320 L HN 0.124 nan 8.230 nan 0.000 0.435 321 R N -0.287 120.235 120.500 0.037 0.000 2.093 321 R HA -0.084 4.254 4.340 -0.003 0.000 0.224 321 R C 2.403 178.699 176.300 -0.005 0.000 1.101 321 R CA 1.393 57.505 56.100 0.021 0.000 0.979 321 R CB 0.010 30.330 30.300 0.033 0.000 0.877 321 R HN 0.164 nan 8.270 nan 0.000 0.441 322 S N -0.414 115.275 115.700 -0.019 0.000 2.383 322 S HA -0.114 4.354 4.470 -0.003 0.000 0.227 322 S C 1.800 176.353 174.600 -0.078 0.000 1.026 322 S CA 1.685 59.870 58.200 -0.025 0.000 0.981 322 S CB -0.080 63.134 63.200 0.024 0.000 0.818 322 S HN 0.669 nan 8.310 nan 0.000 0.472 323 T N -1.075 113.373 114.554 -0.176 0.000 3.065 323 T HA 0.159 4.507 4.350 -0.003 0.000 0.252 323 T C 0.573 175.223 174.700 -0.082 0.000 1.099 323 T CA -0.136 61.856 62.100 -0.179 0.000 1.063 323 T CB -0.097 68.561 68.868 -0.349 0.000 0.948 323 T HN 0.116 nan 8.240 nan 0.000 0.506 324 R N 0.629 121.098 120.500 -0.051 0.000 3.627 324 R HA -0.107 4.231 4.340 -0.003 0.000 0.281 324 R C 0.265 176.564 176.300 -0.002 0.000 1.140 324 R CA 0.765 56.856 56.100 -0.015 0.000 0.761 324 R CB -2.825 27.469 30.300 -0.010 0.000 1.181 324 R HN 0.776 nan 8.270 nan 0.000 0.472 325 A N 0.398 123.219 122.820 0.002 0.000 2.269 325 A HA 0.578 4.897 4.320 -0.003 0.000 0.327 325 A C 0.171 177.794 177.584 0.065 0.000 1.112 325 A CA -0.440 51.618 52.037 0.034 0.000 0.865 325 A CB 1.077 20.106 19.000 0.048 0.000 1.227 325 A HN 0.259 nan 8.150 nan 0.000 0.498 326 Q N 0.361 120.202 119.800 0.069 0.000 2.282 326 Q HA 0.598 4.936 4.340 -0.003 0.000 0.260 326 Q C -0.407 175.641 176.000 0.080 0.000 0.964 326 Q CA -0.743 55.097 55.803 0.062 0.000 0.880 326 Q CB 1.522 30.284 28.738 0.040 0.000 1.286 326 Q HN 0.955 nan 8.270 nan 0.000 0.445 327 A N 2.676 125.519 122.820 0.038 0.000 2.409 327 A HA 0.558 4.876 4.320 -0.003 0.000 0.262 327 A C -0.017 177.571 177.584 0.007 0.000 1.113 327 A CA 0.129 52.149 52.037 -0.027 0.000 0.790 327 A CB 0.302 19.188 19.000 -0.189 0.000 1.046 327 A HN 0.878 nan 8.150 nan 0.000 0.496 328 A N 4.607 127.471 122.820 0.074 0.000 2.546 328 A HA 0.472 4.790 4.320 -0.003 0.000 0.243 328 A C -2.173 175.450 177.584 0.066 0.000 1.063 328 A CA -0.687 51.401 52.037 0.084 0.000 0.757 328 A CB -0.691 18.468 19.000 0.267 0.000 0.991 328 A HN 0.640 nan 8.150 nan 0.000 0.503 329 P HA 0.135 nan 4.420 nan 0.000 0.271 329 P C 0.483 177.761 177.300 -0.036 0.000 1.218 329 P CA -0.256 62.789 63.100 -0.091 0.000 0.780 329 P CB 0.589 32.167 31.700 -0.203 0.000 0.901 330 K N 1.320 121.756 120.400 0.060 0.000 2.097 330 K HA -0.186 4.132 4.320 -0.003 0.000 0.206 330 K C 1.897 178.605 176.600 0.181 0.000 1.049 330 K CA 1.341 57.722 56.287 0.157 0.000 0.933 330 K CB -0.469 32.096 32.500 0.109 0.000 0.717 330 K HN 0.708 nan 8.250 nan 0.000 0.442 331 H N 0.839 119.968 119.070 0.098 0.000 2.518 331 H HA -0.072 4.482 4.556 -0.003 0.000 0.292 331 H C 1.701 177.022 175.328 -0.012 0.000 1.068 331 H CA 0.795 56.873 56.048 0.051 0.000 1.275 331 H CB -0.469 29.299 29.762 0.010 0.000 1.375 331 H HN 0.179 nan 8.280 nan 0.000 0.563 332 L N -0.228 120.700 121.223 -0.490 0.000 2.291 332 L HA 0.014 4.352 4.340 -0.003 0.000 0.214 332 L C 0.328 176.961 176.870 -0.394 0.000 1.120 332 L CA 0.415 54.881 54.840 -0.622 0.000 0.799 332 L CB -0.253 41.008 42.059 -1.331 0.000 0.925 332 L HN 0.019 nan 8.230 nan 0.000 0.446 333 F N -0.754 119.145 119.950 -0.085 0.000 2.405 333 F HA 0.128 4.653 4.527 -0.003 0.000 0.355 333 F C 1.187 176.988 175.800 0.003 0.000 1.121 333 F CA -0.580 57.412 58.000 -0.013 0.000 1.112 333 F CB 1.190 40.164 39.000 -0.043 0.000 1.126 333 F HN -0.289 nan 8.300 nan 0.000 0.481 334 V N -0.198 119.804 119.914 0.147 0.000 2.667 334 V HA -0.046 4.072 4.120 -0.003 0.000 0.252 334 V C 0.737 176.892 176.094 0.101 0.000 1.065 334 V CA 1.247 63.614 62.300 0.111 0.000 1.083 334 V CB -0.206 31.667 31.823 0.083 0.000 0.692 334 V HN 0.585 nan 8.190 nan 0.000 0.468 335 S N 0.307 116.063 115.700 0.094 0.000 2.594 335 S HA 0.493 4.961 4.470 -0.003 0.000 0.322 335 S C 0.120 174.749 174.600 0.049 0.000 1.085 335 S CA -0.548 57.695 58.200 0.071 0.000 1.116 335 S CB 1.068 64.305 63.200 0.060 0.000 0.979 335 S HN 0.648 nan 8.310 nan 0.000 0.465 336 Q N 2.430 122.204 119.800 -0.042 0.000 2.135 336 Q HA 0.291 4.629 4.340 -0.003 0.000 0.222 336 Q C 0.011 175.907 176.000 -0.174 0.000 0.808 336 Q CA -0.279 55.419 55.803 -0.175 0.000 1.049 336 Q CB 0.763 29.296 28.738 -0.341 0.000 1.168 336 Q HN 0.779 nan 8.270 nan 0.000 0.483 337 S N 0.134 115.853 115.700 0.033 0.000 3.641 337 S HA -0.215 4.253 4.470 -0.003 0.000 0.346 337 S C 0.232 174.880 174.600 0.079 0.000 1.074 337 S CA 1.009 59.257 58.200 0.079 0.000 1.026 337 S CB -1.551 61.704 63.200 0.092 0.000 0.908 337 S HN 0.668 nan 8.310 nan 0.000 0.479 338 H N -0.338 118.800 119.070 0.114 0.000 2.740 338 H HA 0.231 4.786 4.556 -0.003 0.000 0.265 338 H C 1.320 176.696 175.328 0.080 0.000 0.978 338 H CA 0.402 56.500 56.048 0.083 0.000 1.198 338 H CB 0.575 30.384 29.762 0.078 0.000 1.467 338 H HN 0.525 nan 8.280 nan 0.000 0.511 339 S N 1.601 117.418 115.700 0.195 0.000 2.713 339 S HA 0.327 4.795 4.470 -0.003 0.000 0.283 339 S C -2.510 172.170 174.600 0.133 0.000 1.161 339 S CA -1.578 56.710 58.200 0.148 0.000 0.999 339 S CB 1.592 64.870 63.200 0.129 0.000 1.039 339 S HN -0.051 nan 8.310 nan 0.000 0.548 340 P HA 0.329 nan 4.420 nan 0.000 0.271 340 P C -2.526 174.853 177.300 0.132 0.000 1.216 340 P CA -1.159 62.011 63.100 0.116 0.000 0.771 340 P CB -0.361 31.401 31.700 0.103 0.000 0.864 341 P HA 0.223 nan 4.420 nan 0.000 0.274 341 P C -2.464 174.942 177.300 0.177 0.000 1.246 341 P CA -1.878 61.321 63.100 0.164 0.000 0.795 341 P CB -0.815 30.978 31.700 0.154 0.000 1.006 342 P HA 0.162 nan 4.420 nan 0.000 0.270 342 P C 0.082 177.534 177.300 0.254 0.000 1.242 342 P CA 0.069 63.305 63.100 0.227 0.000 0.768 342 P CB 0.281 32.144 31.700 0.272 0.000 0.820 343 L N 3.199 124.575 121.223 0.256 0.000 2.628 343 L HA 0.069 4.408 4.340 -0.003 0.000 0.274 343 L C 1.779 178.777 176.870 0.214 0.000 1.209 343 L CA 1.245 56.257 54.840 0.286 0.000 0.930 343 L CB -0.775 41.497 42.059 0.356 0.000 1.183 343 L HN 0.829 nan 8.230 nan 0.000 0.492 344 G N 2.997 111.831 108.800 0.056 0.000 2.217 344 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.246 344 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.246 344 G C -0.025 174.498 174.900 -0.629 0.000 0.990 344 G CA -0.525 44.300 45.100 -0.459 0.000 0.627 344 G HN 0.411 nan 8.290 nan 0.000 0.522 345 F N 2.726 122.451 119.950 -0.376 0.000 2.308 345 F HA 0.571 5.096 4.527 -0.004 0.000 0.370 345 F C 0.551 176.187 175.800 -0.273 0.000 1.100 345 F CA -0.578 57.123 58.000 -0.498 0.000 1.108 345 F CB 1.341 39.809 39.000 -0.887 0.000 1.293 345 F HN -0.034 nan 8.300 nan 0.000 0.478 346 Q N 2.062 121.793 119.800 -0.115 0.000 2.266 346 Q HA 0.417 4.756 4.340 -0.003 0.000 0.261 346 Q C -0.318 175.662 176.000 -0.033 0.000 0.985 346 Q CA -1.036 54.743 55.803 -0.040 0.000 0.873 346 Q CB 2.926 31.635 28.738 -0.047 0.000 1.306 346 Q HN 0.284 nan 8.270 nan 0.000 0.447 347 V N 1.553 121.472 119.914 0.008 0.000 2.584 347 V HA 0.296 4.414 4.120 -0.003 0.000 0.303 347 V C 0.952 177.039 176.094 -0.012 0.000 1.035 347 V CA 1.568 63.872 62.300 0.007 0.000 1.172 347 V CB -0.555 31.277 31.823 0.015 0.000 0.896 347 V HN 0.996 nan 8.190 nan 0.000 0.486 351 L N -2.616 118.659 121.223 0.088 0.000 2.933 351 L HA 0.599 4.937 4.340 -0.003 0.000 0.271 351 L C -1.570 175.450 176.870 0.250 0.000 1.071 351 L CA -1.071 53.828 54.840 0.099 0.000 0.938 351 L CB 2.010 44.213 42.059 0.240 0.000 1.534 351 L HN 0.537 nan 8.230 nan 0.000 0.396 352 E N 0.524 120.858 120.200 0.222 0.000 2.171 352 E HA 0.765 5.114 4.350 -0.003 0.000 0.271 352 E C -1.033 175.689 176.600 0.204 0.000 0.916 352 E CA -0.837 55.743 56.400 0.300 0.000 0.774 352 E CB 2.195 32.110 29.700 0.358 0.000 1.128 352 E HN 0.791 nan 8.360 nan 0.000 0.403 353 A N 2.429 125.390 122.820 0.235 0.000 2.449 353 A HA 0.470 4.788 4.320 -0.003 0.000 0.302 353 A C -0.680 177.150 177.584 0.410 0.000 1.048 353 A CA -0.689 51.500 52.037 0.254 0.000 0.708 353 A CB 1.289 20.330 19.000 0.067 0.000 1.274 353 A HN 0.399 nan 8.150 nan 0.000 0.410 354 V N 2.330 122.468 119.914 0.373 0.000 2.529 354 V HA 0.065 4.183 4.120 -0.003 0.000 0.292 354 V C 0.351 176.632 176.094 0.312 0.000 1.028 354 V CA 0.058 62.535 62.300 0.296 0.000 1.074 354 V CB 0.915 32.914 31.823 0.293 0.000 0.958 354 V HN 0.879 nan 8.190 nan 0.000 0.481 355 D N 5.732 126.113 120.400 -0.032 0.000 2.348 355 D HA 0.105 4.743 4.640 -0.003 0.000 0.259 355 D C 0.734 176.923 176.300 -0.185 0.000 1.296 355 D CA 0.020 53.806 54.000 -0.357 0.000 0.931 355 D CB 0.216 40.582 40.800 -0.724 0.000 1.067 355 D HN 0.459 nan 8.370 nan 0.000 0.503 359 P HA -0.050 nan 4.420 nan 0.000 0.239 359 P C 1.236 178.523 177.300 -0.022 0.000 1.184 359 P CA 0.773 63.839 63.100 -0.057 0.000 0.760 359 P CB 0.106 31.777 31.700 -0.047 0.000 0.884 360 S N -1.115 114.560 115.700 -0.042 0.000 2.515 360 S HA 0.017 4.485 4.470 -0.003 0.000 0.231 360 S C 0.824 175.411 174.600 -0.021 0.000 0.987 360 S CA 0.105 58.292 58.200 -0.022 0.000 0.936 360 S CB -0.875 62.305 63.200 -0.033 0.000 0.766 360 S HN 0.089 nan 8.310 nan 0.000 0.528 361 L N 1.987 123.173 121.223 -0.063 0.000 2.307 361 L HA 0.634 4.973 4.340 -0.003 0.000 0.284 361 L C -0.911 175.947 176.870 -0.021 0.000 1.023 361 L CA -0.918 53.872 54.840 -0.083 0.000 0.810 361 L CB 1.870 43.801 42.059 -0.213 0.000 1.231 361 L HN -0.042 nan 8.230 nan 0.000 0.423 362 V N 1.790 121.736 119.914 0.052 0.000 2.448 362 V HA 0.520 4.638 4.120 -0.003 0.000 0.295 362 V C -0.342 175.822 176.094 0.117 0.000 1.025 362 V CA -0.423 61.971 62.300 0.157 0.000 0.859 362 V CB 1.739 33.737 31.823 0.292 0.000 0.988 362 V HN 0.906 nan 8.190 nan 0.000 0.431 363 C N 3.146 122.553 119.300 0.178 0.000 2.994 363 C HA 0.596 5.054 4.460 -0.003 0.000 0.304 363 C C 0.101 175.210 174.990 0.197 0.000 1.273 363 C CA -1.067 58.026 59.018 0.125 0.000 1.537 363 C CB 1.774 29.560 27.740 0.076 0.000 2.001 363 C HN 0.592 nan 8.230 nan 0.000 0.471 364 V N 2.395 122.321 119.914 0.021 0.000 2.493 364 V HA 0.431 4.549 4.120 -0.003 0.000 0.292 364 V C 0.646 176.824 176.094 0.141 0.000 1.016 364 V CA 0.980 63.278 62.300 -0.004 0.000 1.097 364 V CB -0.052 31.445 31.823 -0.544 0.000 0.947 364 V HN 1.144 nan 8.190 nan 0.000 0.479 365 A N 4.667 127.611 122.820 0.206 0.000 2.593 365 A HA 0.922 5.240 4.320 -0.003 0.000 0.290 365 A C -0.594 177.052 177.584 0.103 0.000 1.126 365 A CA -0.606 51.413 52.037 -0.031 0.000 0.695 365 A CB 2.143 20.919 19.000 -0.373 0.000 1.290 365 A HN 0.670 nan 8.150 nan 0.000 0.414 366 S N -0.667 115.039 115.700 0.009 0.000 2.549 366 S HA 0.557 5.025 4.470 -0.003 0.000 0.280 366 S C -0.837 173.774 174.600 0.019 0.000 1.109 366 S CA -0.562 57.681 58.200 0.072 0.000 0.905 366 S CB 1.746 65.031 63.200 0.142 0.000 1.081 366 S HN 0.821 nan 8.310 nan 0.000 0.477 367 V N 3.044 122.969 119.914 0.018 0.000 2.439 367 V HA 0.228 4.346 4.120 -0.003 0.000 0.271 367 V C 1.343 177.445 176.094 0.013 0.000 1.040 367 V CA 0.303 62.615 62.300 0.021 0.000 1.002 367 V CB 0.307 32.117 31.823 -0.022 0.000 1.000 367 V HN 1.168 nan 8.190 nan 0.000 0.477 368 T N -0.729 113.816 114.554 -0.015 0.000 3.010 368 T HA 0.241 4.589 4.350 -0.003 0.000 0.257 368 T C 0.129 174.802 174.700 -0.045 0.000 1.020 368 T CA -0.136 61.936 62.100 -0.046 0.000 0.938 368 T CB 0.398 69.202 68.868 -0.108 0.000 1.049 368 T HN 0.544 nan 8.240 nan 0.000 0.522 369 D N 0.133 120.524 120.400 -0.015 0.000 2.837 369 D HA 0.501 5.139 4.640 -0.003 0.000 0.220 369 D C -1.785 174.669 176.300 0.256 0.000 1.236 369 D CA -0.420 53.638 54.000 0.096 0.000 0.838 369 D CB 2.733 43.597 40.800 0.105 0.000 1.647 369 D HN -0.001 nan 8.370 nan 0.000 0.486 370 V N 2.594 122.736 119.914 0.381 0.000 2.482 370 V HA 0.529 4.647 4.120 -0.003 0.000 0.295 370 V C -0.561 175.830 176.094 0.494 0.000 1.026 370 V CA -0.639 61.922 62.300 0.435 0.000 0.856 370 V CB 1.882 33.877 31.823 0.288 0.000 1.001 370 V HN 0.422 nan 8.190 nan 0.000 0.424 371 V N 4.387 124.621 119.914 0.534 0.000 2.524 371 V HA 0.464 4.582 4.120 -0.003 0.000 0.297 371 V C 0.306 176.537 176.094 0.229 0.000 1.035 371 V CA -0.506 62.016 62.300 0.369 0.000 0.867 371 V CB 1.327 33.353 31.823 0.338 0.000 1.004 371 V HN 1.001 nan 8.190 nan 0.000 0.426 372 D N 3.263 123.776 120.400 0.188 0.000 3.750 372 D HA -0.300 4.338 4.640 -0.003 0.000 0.149 372 D C 1.578 177.974 176.300 0.160 0.000 0.867 372 D CA 2.311 56.401 54.000 0.149 0.000 1.010 372 D CB -0.643 40.222 40.800 0.108 0.000 0.462 372 D HN 0.857 nan 8.370 nan 0.000 0.436 373 S N 1.126 116.903 115.700 0.128 0.000 2.605 373 S HA 0.196 4.664 4.470 -0.003 0.000 0.217 373 S C 0.756 175.438 174.600 0.137 0.000 0.958 373 S CA 0.093 58.370 58.200 0.130 0.000 0.919 373 S CB 0.459 63.717 63.200 0.096 0.000 0.780 373 S HN 0.280 nan 8.310 nan 0.000 0.507 374 R N 0.144 120.745 120.500 0.167 0.000 2.919 374 R HA 0.728 5.067 4.340 -0.003 0.000 0.260 374 R C -1.214 175.329 176.300 0.406 0.000 1.067 374 R CA -0.930 55.267 56.100 0.163 0.000 1.003 374 R CB 1.241 31.615 30.300 0.124 0.000 1.192 374 R HN 0.419 nan 8.270 nan 0.000 0.488 375 F N -0.966 119.162 119.950 0.296 0.000 2.613 375 F HA 0.582 5.107 4.527 -0.004 0.000 0.310 375 F C -1.439 174.311 175.800 -0.084 0.000 1.085 375 F CA -1.522 56.578 58.000 0.167 0.000 0.945 375 F CB 0.983 39.974 39.000 -0.015 0.000 1.298 375 F HN 0.227 nan 8.300 nan 0.000 0.455 376 L N 3.054 124.102 121.223 -0.290 0.000 2.282 376 L HA 0.705 5.043 4.340 -0.003 0.000 0.288 376 L C -1.077 175.611 176.870 -0.305 0.000 1.033 376 L CA -0.599 53.794 54.840 -0.745 0.000 0.807 376 L CB 1.474 42.813 42.059 -1.199 0.000 1.209 376 L HN 0.636 nan 8.230 nan 0.000 0.423 377 V N 5.064 124.725 119.914 -0.422 0.000 2.432 377 V HA 0.307 4.425 4.120 -0.003 0.000 0.275 377 V C -0.667 175.128 176.094 -0.498 0.000 1.043 377 V CA -0.463 61.563 62.300 -0.457 0.000 0.925 377 V CB 0.903 32.255 31.823 -0.786 0.000 0.985 377 V HN 0.847 nan 8.190 nan 0.000 0.466 378 H N 4.518 123.309 119.070 -0.464 0.000 2.589 378 H HA 0.544 5.098 4.556 -0.003 0.000 0.351 378 H C -1.216 173.899 175.328 -0.356 0.000 1.074 378 H CA -0.987 54.879 56.048 -0.303 0.000 1.203 378 H CB 1.210 30.897 29.762 -0.125 0.000 1.558 378 H HN 0.450 nan 8.280 nan 0.000 0.522 379 F N 3.212 122.814 119.950 -0.581 0.000 2.413 379 F HA 0.153 4.678 4.527 -0.003 0.000 0.359 379 F C 0.293 175.890 175.800 -0.338 0.000 1.122 379 F CA -0.600 57.208 58.000 -0.321 0.000 1.160 379 F CB 0.360 39.230 39.000 -0.215 0.000 1.146 379 F HN 0.561 nan 8.300 nan 0.000 0.514 380 D N 3.132 123.558 120.400 0.043 0.000 2.520 380 D HA -0.088 4.551 4.640 -0.003 0.000 0.243 380 D C 0.944 177.312 176.300 0.113 0.000 1.160 380 D CA 0.979 55.055 54.000 0.127 0.000 0.877 380 D CB 0.029 40.954 40.800 0.208 0.000 1.150 380 D HN 0.557 nan 8.370 nan 0.000 0.494 381 N N 0.785 119.564 118.700 0.132 0.000 2.753 381 N HA -0.178 4.560 4.740 -0.003 0.000 0.251 381 N C -0.978 174.490 175.510 -0.070 0.000 1.097 381 N CA 0.624 53.689 53.050 0.026 0.000 0.786 381 N CB -0.508 37.922 38.487 -0.095 0.000 1.137 381 N HN 0.463 nan 8.380 nan 0.000 0.566 382 W N 0.476 121.807 121.300 0.050 0.000 2.497 382 W HA 0.352 5.011 4.660 -0.003 0.000 0.359 382 W C 0.765 177.404 176.519 0.202 0.000 1.131 382 W CA -0.548 56.844 57.345 0.077 0.000 1.280 382 W CB 0.387 29.835 29.460 -0.019 0.000 1.319 382 W HN -0.030 nan 8.180 nan 0.000 0.626 383 D N 1.669 122.398 120.400 0.549 0.000 2.571 383 D HA -0.156 4.482 4.640 -0.003 0.000 0.231 383 D C 1.255 177.768 176.300 0.356 0.000 1.133 383 D CA 0.780 54.999 54.000 0.365 0.000 0.862 383 D CB 0.673 41.645 40.800 0.287 0.000 1.179 383 D HN 0.393 nan 8.370 nan 0.000 0.474 384 D N 1.991 122.526 120.400 0.226 0.000 2.350 384 D HA -0.174 4.464 4.640 -0.003 0.000 0.216 384 D C 1.267 177.540 176.300 -0.045 0.000 0.968 384 D CA 0.706 54.814 54.000 0.179 0.000 0.894 384 D CB -0.011 40.853 40.800 0.106 0.000 0.909 384 D HN 0.346 nan 8.370 nan 0.000 0.520 385 T N -0.913 113.471 114.554 -0.284 0.000 2.929 385 T HA -0.149 4.199 4.350 -0.003 0.000 0.271 385 T C 1.111 175.593 174.700 -0.365 0.000 1.085 385 T CA 0.832 62.621 62.100 -0.519 0.000 1.125 385 T CB -0.446 68.008 68.868 -0.689 0.000 0.874 385 T HN 0.298 nan 8.240 nan 0.000 0.494 386 Y N 0.924 121.220 120.300 -0.006 0.000 2.546 386 Y HA 0.199 4.747 4.550 -0.003 0.000 0.287 386 Y C 0.814 176.866 175.900 0.254 0.000 1.158 386 Y CA -0.689 57.445 58.100 0.057 0.000 1.307 386 Y CB 0.094 38.514 38.460 -0.067 0.000 1.036 386 Y HN 0.154 nan 8.280 nan 0.000 0.532 387 D N 0.510 121.079 120.400 0.281 0.000 2.423 387 D HA 0.066 4.704 4.640 -0.003 0.000 0.238 387 D C -0.537 175.818 176.300 0.092 0.000 1.142 387 D CA 0.601 54.662 54.000 0.102 0.000 0.884 387 D CB 0.348 41.152 40.800 0.008 0.000 1.199 387 D HN 0.259 nan 8.370 nan 0.000 0.438 388 Y N -2.094 118.165 120.300 -0.069 0.000 2.571 388 Y HA 0.586 5.134 4.550 -0.003 0.000 0.341 388 Y C -1.369 174.405 175.900 -0.210 0.000 1.076 388 Y CA -1.704 56.346 58.100 -0.083 0.000 1.029 388 Y CB 0.484 38.936 38.460 -0.013 0.000 1.308 388 Y HN 0.257 nan 8.280 nan 0.000 0.461 389 W N 2.164 123.531 121.300 0.111 0.000 2.315 389 W HA 0.594 5.252 4.660 -0.003 0.000 0.316 389 W C -0.270 176.193 176.519 -0.093 0.000 1.211 389 W CA 0.141 57.457 57.345 -0.048 0.000 1.201 389 W CB 1.473 30.915 29.460 -0.029 0.000 1.184 389 W HN 0.991 nan 8.180 nan 0.000 0.544 390 C N 0.444 119.629 119.300 -0.192 0.000 3.316 390 C HA 0.807 5.265 4.460 -0.003 0.000 0.360 390 C C -0.656 173.902 174.990 -0.721 0.000 1.560 390 C CA -1.005 57.809 59.018 -0.341 0.000 1.229 390 C CB 1.277 28.901 27.740 -0.193 0.000 1.823 390 C HN 0.689 nan 8.230 nan 0.000 0.440 391 D N -1.235 118.882 120.400 -0.471 0.000 2.533 391 D HA 0.631 5.269 4.640 -0.003 0.000 0.247 391 D C -2.510 173.678 176.300 -0.186 0.000 1.056 391 D CA -1.576 52.231 54.000 -0.321 0.000 1.054 391 D CB 0.721 41.458 40.800 -0.105 0.000 1.400 391 D HN 0.212 nan 8.370 nan 0.000 0.533 392 P HA -0.125 nan 4.420 nan 0.000 0.220 392 P C 0.924 178.253 177.300 0.049 0.000 1.144 392 P CA 1.517 64.582 63.100 -0.058 0.000 0.800 392 P CB 0.018 31.780 31.700 0.104 0.000 0.772 393 S N -2.722 112.993 115.700 0.025 0.000 2.593 393 S HA 0.084 4.552 4.470 -0.003 0.000 0.217 393 S C 0.981 175.554 174.600 -0.045 0.000 0.966 393 S CA -0.356 57.858 58.200 0.024 0.000 0.914 393 S CB -0.904 62.308 63.200 0.021 0.000 0.776 393 S HN 0.025 nan 8.310 nan 0.000 0.523 394 S N 3.665 119.336 115.700 -0.048 0.000 2.546 394 S HA 0.159 4.628 4.470 -0.003 0.000 0.290 394 S C -1.131 173.347 174.600 -0.204 0.000 1.290 394 S CA -0.917 57.230 58.200 -0.090 0.000 1.069 394 S CB 0.745 63.963 63.200 0.030 0.000 0.846 394 S HN 0.336 nan 8.310 nan 0.000 0.495 395 P HA 0.045 nan 4.420 nan 0.000 0.241 395 P C 0.102 177.041 177.300 -0.603 0.000 1.191 395 P CA 0.673 63.428 63.100 -0.575 0.000 0.771 395 P CB -0.143 31.017 31.700 -0.901 0.000 0.929 396 Y N 0.726 120.927 120.300 -0.165 0.000 2.466 396 Y HA 0.229 4.777 4.550 -0.003 0.000 0.272 396 Y C 1.604 177.371 175.900 -0.221 0.000 1.169 396 Y CA -0.526 57.496 58.100 -0.130 0.000 1.285 396 Y CB -0.105 38.343 38.460 -0.020 0.000 1.078 396 Y HN -0.041 nan 8.280 nan 0.000 0.523 397 I N -2.682 117.736 120.570 -0.253 0.000 2.740 397 I HA 0.616 4.784 4.170 -0.003 0.000 0.303 397 I C -0.753 174.966 176.117 -0.664 0.000 1.044 397 I CA -0.897 60.286 61.300 -0.195 0.000 1.064 397 I CB 2.237 40.393 38.000 0.260 0.000 1.249 397 I HN -0.138 nan 8.210 nan 0.000 0.433 398 H N 1.830 120.802 119.070 -0.163 0.000 3.012 398 H HA 0.461 5.016 4.556 -0.003 0.000 0.367 398 H C -2.818 172.017 175.328 -0.822 0.000 1.211 398 H CA -1.533 54.078 56.048 -0.727 0.000 1.139 398 H CB 2.282 31.428 29.762 -1.027 0.000 1.838 398 H HN 0.439 nan 8.280 nan 0.000 0.550 399 P HA -0.005 nan 4.420 nan 0.000 0.272 399 P C 0.269 177.407 177.300 -0.270 0.000 1.223 399 P CA -0.352 62.325 63.100 -0.706 0.000 0.784 399 P CB 0.897 32.238 31.700 -0.597 0.000 0.923 400 V N 1.893 121.593 119.914 -0.356 0.000 2.681 400 V HA 0.139 4.257 4.120 -0.003 0.000 0.306 400 V C 1.854 177.766 176.094 -0.302 0.000 1.077 400 V CA 2.347 64.270 62.300 -0.629 0.000 1.224 400 V CB -0.668 30.489 31.823 -1.111 0.000 0.879 400 V HN 1.099 nan 8.190 nan 0.000 0.494 401 G N 4.099 112.847 108.800 -0.086 0.000 2.194 401 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.236 401 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.236 401 G C 0.534 175.506 174.900 0.120 0.000 0.987 401 G CA 0.631 45.773 45.100 0.070 0.000 0.635 401 G HN 0.924 nan 8.290 nan 0.000 0.520 402 W N 0.590 121.865 121.300 -0.042 0.000 2.358 402 W HA -0.015 4.643 4.660 -0.003 0.000 0.303 402 W C 2.496 178.982 176.519 -0.055 0.000 1.208 402 W CA 2.468 59.763 57.345 -0.083 0.000 1.274 402 W CB -0.517 28.864 29.460 -0.132 0.000 1.138 402 W HN 0.315 nan 8.180 nan 0.000 0.515 403 C N -0.140 119.284 119.300 0.207 0.000 2.446 403 C HA -0.202 4.256 4.460 -0.003 0.000 0.277 403 C C 2.739 177.664 174.990 -0.109 0.000 1.275 403 C CA 1.632 60.659 59.018 0.014 0.000 1.727 403 C CB -1.334 26.529 27.740 0.205 0.000 2.010 403 C HN 0.522 nan 8.230 nan 0.000 0.486 404 Q N 0.686 120.485 119.800 -0.001 0.000 2.084 404 Q HA -0.193 4.145 4.340 -0.003 0.000 0.202 404 Q C 2.081 178.018 176.000 -0.105 0.000 0.978 404 Q CA 1.406 57.198 55.803 -0.017 0.000 0.844 404 Q CB -0.059 28.713 28.738 0.057 0.000 0.898 404 Q HN 0.544 nan 8.270 nan 0.000 0.426 405 K N -0.069 120.235 120.400 -0.160 0.000 2.211 405 K HA -0.099 4.219 4.320 -0.003 0.000 0.203 405 K C 1.758 178.180 176.600 -0.297 0.000 1.050 405 K CA 0.831 56.997 56.287 -0.202 0.000 0.945 405 K CB 0.157 32.536 32.500 -0.201 0.000 0.732 405 K HN 0.332 nan 8.250 nan 0.000 0.451 406 Q N -0.666 118.862 119.800 -0.454 0.000 2.356 406 Q HA 0.088 4.426 4.340 -0.003 0.000 0.205 406 Q C 0.657 176.470 176.000 -0.313 0.000 0.901 406 Q CA 0.422 55.922 55.803 -0.506 0.000 0.938 406 Q CB 0.795 28.957 28.738 -0.961 0.000 1.081 406 Q HN 0.460 nan 8.270 nan 0.000 0.517 407 G N 2.298 110.964 108.800 -0.224 0.000 2.273 407 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.280 407 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.280 407 G C -0.001 174.825 174.900 -0.124 0.000 1.047 407 G CA 0.876 45.893 45.100 -0.139 0.000 0.869 407 G HN 0.250 nan 8.290 nan 0.000 0.502 408 K N 0.726 121.038 120.400 -0.146 0.000 2.138 408 K HA 0.602 4.920 4.320 -0.003 0.000 0.263 408 K C -1.940 174.649 176.600 -0.017 0.000 0.965 408 K CA -2.188 54.052 56.287 -0.078 0.000 0.868 408 K CB 1.708 34.156 32.500 -0.086 0.000 1.083 408 K HN 0.038 nan 8.250 nan 0.000 0.443 409 P HA -0.016 nan 4.420 nan 0.000 0.271 409 P C -1.050 176.264 177.300 0.023 0.000 1.216 409 P CA -0.346 62.757 63.100 0.004 0.000 0.771 409 P CB 0.574 32.270 31.700 -0.008 0.000 0.864 410 L N 3.996 125.225 121.223 0.009 0.000 2.272 410 L HA 0.256 4.595 4.340 -0.003 0.000 0.289 410 L C -0.350 176.445 176.870 -0.125 0.000 1.032 410 L CA -0.150 54.681 54.840 -0.015 0.000 0.810 410 L CB 1.117 43.184 42.059 0.014 0.000 1.205 410 L HN 0.324 nan 8.230 nan 0.000 0.422 411 T N 7.566 122.045 114.554 -0.126 0.000 2.752 411 T HA 0.270 4.619 4.350 -0.003 0.000 0.295 411 T C -2.229 172.296 174.700 -0.292 0.000 0.923 411 T CA -0.728 61.279 62.100 -0.155 0.000 1.112 411 T CB 0.612 69.394 68.868 -0.143 0.000 0.884 411 T HN 0.494 nan 8.240 nan 0.000 0.525 412 P HA 0.317 nan 4.420 nan 0.000 0.277 412 P C -2.568 174.507 177.300 -0.374 0.000 1.271 412 P CA -1.909 60.692 63.100 -0.831 0.000 0.795 412 P CB -0.460 30.754 31.700 -0.811 0.000 1.101 413 P HA 0.020 nan 4.420 nan 0.000 0.268 413 P C -0.255 176.723 177.300 -0.537 0.000 1.208 413 P CA 0.108 63.024 63.100 -0.307 0.000 0.777 413 P CB 0.122 31.700 31.700 -0.204 0.000 0.875 414 Q N 1.806 120.870 119.800 -1.227 0.000 2.330 414 Q HA -0.043 4.295 4.340 -0.003 0.000 0.279 414 Q C -0.146 175.569 176.000 -0.477 0.000 1.024 414 Q CA 0.302 55.387 55.803 -1.196 0.000 0.900 414 Q CB -0.192 27.490 28.738 -1.759 0.000 1.221 414 Q HN 0.420 nan 8.270 nan 0.000 0.396 415 D N 1.724 121.944 120.400 -0.299 0.000 2.837 415 D HA -0.269 4.369 4.640 -0.003 0.000 0.230 415 D C -1.030 175.221 176.300 -0.082 0.000 1.152 415 D CA 0.809 54.716 54.000 -0.154 0.000 0.736 415 D CB -1.684 39.026 40.800 -0.149 0.000 1.084 415 D HN 0.518 nan 8.370 nan 0.000 0.429 416 Y N 0.621 120.823 120.300 -0.164 0.000 2.526 416 Y HA 0.199 4.747 4.550 -0.003 0.000 0.330 416 Y C -1.254 174.617 175.900 -0.048 0.000 1.156 416 Y CA -1.412 56.631 58.100 -0.096 0.000 1.419 416 Y CB 0.734 39.127 38.460 -0.112 0.000 1.250 416 Y HN -0.156 nan 8.280 nan 0.000 0.540 417 P HA -0.147 nan 4.420 nan 0.000 0.217 417 P C -0.337 176.804 177.300 -0.265 0.000 1.148 417 P CA 1.765 64.638 63.100 -0.380 0.000 0.828 417 P CB 0.304 31.754 31.700 -0.415 0.000 0.783 418 D N -2.621 117.602 120.400 -0.296 0.000 2.468 418 D HA 0.167 4.805 4.640 -0.003 0.000 0.272 418 D C -2.120 174.313 176.300 0.221 0.000 1.221 418 D CA -2.007 51.983 54.000 -0.017 0.000 0.860 418 D CB 0.343 41.133 40.800 -0.018 0.000 1.190 418 D HN -0.084 nan 8.370 nan 0.000 0.509 419 P HA -0.046 nan 4.420 nan 0.000 0.222 419 P C 0.878 178.261 177.300 0.137 0.000 1.147 419 P CA 0.592 63.821 63.100 0.214 0.000 0.790 419 P CB 0.579 32.337 31.700 0.097 0.000 0.780 420 D N 0.155 120.616 120.400 0.102 0.000 2.095 420 D HA -0.103 4.535 4.640 -0.003 0.000 0.192 420 D C 0.897 177.250 176.300 0.088 0.000 0.990 420 D CA 1.233 55.275 54.000 0.070 0.000 0.836 420 D CB -0.835 39.994 40.800 0.048 0.000 0.979 420 D HN 0.349 nan 8.370 nan 0.000 0.447 421 N N 0.736 119.500 118.700 0.107 0.000 3.131 421 N HA 0.007 4.745 4.740 -0.003 0.000 0.312 421 N C -0.451 175.132 175.510 0.122 0.000 1.433 421 N CA -0.406 52.698 53.050 0.089 0.000 1.141 421 N CB -0.200 38.318 38.487 0.052 0.000 1.431 421 N HN 0.004 nan 8.380 nan 0.000 0.523 422 F N 1.938 121.870 119.950 -0.030 0.000 2.578 422 F HA 0.093 4.617 4.527 -0.003 0.000 0.381 422 F C 0.082 175.774 175.800 -0.180 0.000 1.069 422 F CA -0.497 57.363 58.000 -0.233 0.000 1.231 422 F CB 0.431 39.110 39.000 -0.534 0.000 1.086 422 F HN 0.325 nan 8.300 nan 0.000 0.564 423 C N 7.734 126.428 119.300 -1.009 0.000 2.431 423 C HA 0.286 4.744 4.460 -0.003 0.000 0.321 423 C C 1.019 175.545 174.990 -0.773 0.000 1.202 423 C CA -1.086 57.548 59.018 -0.639 0.000 1.398 423 C CB -0.410 27.189 27.740 -0.235 0.000 2.047 423 C HN 1.141 nan 8.230 nan 0.000 0.465 424 W N 2.092 123.116 121.300 -0.460 0.000 2.335 424 W HA -0.094 4.564 4.660 -0.004 0.000 0.311 424 W C 2.146 178.626 176.519 -0.065 0.000 1.213 424 W CA 1.358 58.603 57.345 -0.166 0.000 1.274 424 W CB 0.226 29.724 29.460 0.064 0.000 1.148 424 W HN 0.759 nan 8.180 nan 0.000 0.498 425 E N 0.405 120.721 120.200 0.194 0.000 2.058 425 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 425 E C 1.899 178.549 176.600 0.084 0.000 0.997 425 E CA 1.327 57.797 56.400 0.116 0.000 0.801 425 E CB -0.592 29.147 29.700 0.065 0.000 0.746 425 E HN 0.250 nan 8.360 nan 0.000 0.450 426 K N 0.144 120.567 120.400 0.039 0.000 2.057 426 K HA -0.121 4.198 4.320 -0.003 0.000 0.206 426 K C 2.201 178.859 176.600 0.097 0.000 1.050 426 K CA 0.699 57.010 56.287 0.041 0.000 0.935 426 K CB -0.664 31.843 32.500 0.012 0.000 0.715 426 K HN 0.203 nan 8.250 nan 0.000 0.439 427 Y N 1.999 122.262 120.300 -0.061 0.000 2.145 427 Y HA -0.128 4.420 4.550 -0.003 0.000 0.286 427 Y C 2.085 178.068 175.900 0.139 0.000 1.145 427 Y CA 1.162 59.278 58.100 0.026 0.000 1.148 427 Y CB -0.457 37.934 38.460 -0.114 0.000 0.981 427 Y HN -0.102 nan 8.280 nan 0.000 0.507 428 L N 0.089 121.413 121.223 0.170 0.000 2.042 428 L HA -0.239 4.099 4.340 -0.003 0.000 0.210 428 L C 2.592 179.459 176.870 -0.005 0.000 1.076 428 L CA 2.069 56.956 54.840 0.079 0.000 0.749 428 L CB -0.627 41.521 42.059 0.150 0.000 0.893 428 L HN 0.296 nan 8.230 nan 0.000 0.432 429 E N 0.390 120.603 120.200 0.022 0.000 2.047 429 E HA -0.243 4.105 4.350 -0.003 0.000 0.191 429 E C 1.992 178.584 176.600 -0.014 0.000 0.987 429 E CA 1.300 57.703 56.400 0.006 0.000 0.799 429 E CB 0.062 29.774 29.700 0.019 0.000 0.752 429 E HN 0.499 nan 8.360 nan 0.000 0.449 430 E N -0.402 119.790 120.200 -0.013 0.000 2.110 430 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 430 E C 1.954 178.517 176.600 -0.061 0.000 0.988 430 E CA 1.689 58.080 56.400 -0.015 0.000 0.804 430 E CB -0.011 29.710 29.700 0.035 0.000 0.745 430 E HN 0.400 nan 8.360 nan 0.000 0.458 431 T N -2.862 111.604 114.554 -0.146 0.000 3.129 431 T HA 0.217 4.565 4.350 -0.003 0.000 0.251 431 T C 1.414 176.059 174.700 -0.090 0.000 1.117 431 T CA 0.275 62.275 62.100 -0.167 0.000 1.034 431 T CB 0.418 69.070 68.868 -0.361 0.000 0.968 431 T HN 0.237 nan 8.240 nan 0.000 0.526 432 G N 1.073 109.837 108.800 -0.060 0.000 2.283 432 G HA2 0.013 3.971 3.960 -0.003 0.000 0.280 432 G HA3 0.013 3.971 3.960 -0.003 0.000 0.280 432 G C 0.144 175.025 174.900 -0.033 0.000 1.029 432 G CA 0.015 45.093 45.100 -0.036 0.000 0.840 432 G HN 1.237 nan 8.290 nan 0.000 0.505 433 A N -0.683 122.114 122.820 -0.039 0.000 2.355 433 A HA 0.923 5.241 4.320 -0.003 0.000 0.324 433 A C 0.330 177.905 177.584 -0.016 0.000 1.117 433 A CA 0.339 52.361 52.037 -0.025 0.000 0.785 433 A CB 1.505 20.493 19.000 -0.020 0.000 1.254 433 A HN 0.961 nan 8.150 nan 0.000 0.453 434 S N 0.238 115.920 115.700 -0.029 0.000 2.651 434 S HA 0.700 5.168 4.470 -0.003 0.000 0.291 434 S C 0.298 174.848 174.600 -0.083 0.000 1.141 434 S CA -0.169 58.000 58.200 -0.052 0.000 1.027 434 S CB 1.642 64.802 63.200 -0.066 0.000 1.043 434 S HN 1.308 nan 8.310 nan 0.000 0.530 435 A N 1.456 124.199 122.820 -0.129 0.000 2.354 435 A HA 0.532 4.850 4.320 -0.003 0.000 0.269 435 A C 0.026 177.472 177.584 -0.231 0.000 1.109 435 A CA -0.567 51.347 52.037 -0.204 0.000 0.800 435 A CB 0.023 18.865 19.000 -0.263 0.000 1.045 435 A HN 0.654 nan 8.150 nan 0.000 0.489 436 V N 4.895 124.644 119.914 -0.275 0.000 2.540 436 V HA 0.114 4.232 4.120 -0.003 0.000 0.297 436 V C -1.639 174.223 176.094 -0.386 0.000 1.024 436 V CA -0.549 61.466 62.300 -0.475 0.000 1.105 436 V CB 0.171 31.558 31.823 -0.726 0.000 0.938 436 V HN 0.841 nan 8.190 nan 0.000 0.482 437 P HA 0.136 nan 4.420 nan 0.000 0.272 437 P C 1.031 178.087 177.300 -0.407 0.000 1.223 437 P CA -0.179 62.633 63.100 -0.481 0.000 0.784 437 P CB 0.627 31.913 31.700 -0.690 0.000 0.923 438 T N -1.801 112.679 114.554 -0.124 0.000 2.833 438 T HA -0.159 4.189 4.350 -0.003 0.000 0.269 438 T C 1.667 176.467 174.700 0.168 0.000 1.054 438 T CA 0.805 62.947 62.100 0.071 0.000 1.135 438 T CB -1.060 67.837 68.868 0.049 0.000 0.869 438 T HN 0.637 nan 8.240 nan 0.000 0.466 439 W N 2.129 123.491 121.300 0.103 0.000 2.374 439 W HA 0.139 4.797 4.660 -0.004 0.000 0.288 439 W C 2.091 178.658 176.519 0.081 0.000 1.218 439 W CA 0.376 57.771 57.345 0.083 0.000 1.245 439 W CB -0.993 28.488 29.460 0.036 0.000 1.126 439 W HN 0.378 nan 8.180 nan 0.000 0.545 440 A N 0.980 123.549 122.820 -0.418 0.000 2.070 440 A HA -0.034 4.285 4.320 -0.003 0.000 0.220 440 A C 0.439 177.996 177.584 -0.045 0.000 1.159 440 A CA 0.496 52.275 52.037 -0.430 0.000 0.656 440 A CB -1.182 17.072 19.000 -1.242 0.000 0.800 440 A HN 0.201 nan 8.150 nan 0.000 0.453 441 F N 1.165 121.142 119.950 0.044 0.000 2.445 441 F HA 0.361 4.886 4.527 -0.003 0.000 0.359 441 F C 0.536 176.425 175.800 0.149 0.000 1.101 441 F CA -0.118 57.973 58.000 0.152 0.000 1.177 441 F CB 0.901 39.949 39.000 0.079 0.000 1.110 441 F HN -0.111 nan 8.300 nan 0.000 0.522 442 K N 2.835 123.402 120.400 0.278 0.000 2.203 442 K HA 0.501 4.819 4.320 -0.003 0.000 0.251 442 K C -0.798 175.893 176.600 0.152 0.000 0.944 442 K CA -0.950 55.456 56.287 0.199 0.000 0.829 442 K CB 2.140 34.737 32.500 0.162 0.000 1.125 442 K HN 0.430 nan 8.250 nan 0.000 0.430 443 V N 0.147 120.140 119.914 0.131 0.000 2.470 443 V HA 0.348 4.466 4.120 -0.003 0.000 0.276 443 V C 0.224 176.367 176.094 0.081 0.000 1.040 443 V CA -0.653 61.709 62.300 0.105 0.000 1.008 443 V CB 0.313 32.201 31.823 0.108 0.000 0.990 443 V HN 0.736 nan 8.190 nan 0.000 0.477 444 R N 7.088 127.616 120.500 0.047 0.000 2.265 444 R HA 0.638 4.976 4.340 -0.003 0.000 0.319 444 R C -2.545 173.836 176.300 0.135 0.000 1.006 444 R CA -1.475 54.650 56.100 0.042 0.000 0.880 444 R CB 1.164 31.419 30.300 -0.075 0.000 1.077 444 R HN 0.681 nan 8.270 nan 0.000 0.454 445 P HA 0.178 nan 4.420 nan 0.000 0.271 445 P C -2.497 174.900 177.300 0.161 0.000 1.218 445 P CA -1.260 61.912 63.100 0.121 0.000 0.780 445 P CB 0.138 31.880 31.700 0.070 0.000 0.901 446 P HA -0.020 nan 4.420 nan 0.000 0.268 446 P C 0.061 177.334 177.300 -0.045 0.000 1.208 446 P CA 0.350 63.383 63.100 -0.111 0.000 0.777 446 P CB 0.057 31.587 31.700 -0.283 0.000 0.875 447 H N -1.577 117.537 119.070 0.073 0.000 2.639 447 H HA 0.342 4.897 4.556 -0.003 0.000 0.373 447 H C 0.337 175.672 175.328 0.012 0.000 1.372 447 H CA -0.475 55.622 56.048 0.083 0.000 1.448 447 H CB -0.094 29.809 29.762 0.236 0.000 1.544 447 H HN 0.166 nan 8.280 nan 0.000 0.615 448 S N -0.060 115.708 115.700 0.114 0.000 2.663 448 S HA 0.189 4.657 4.470 -0.003 0.000 0.243 448 S C -0.579 174.010 174.600 -0.018 0.000 1.009 448 S CA -0.559 57.630 58.200 -0.018 0.000 0.988 448 S CB -0.384 62.744 63.200 -0.120 0.000 0.896 448 S HN 0.387 nan 8.310 nan 0.000 0.502 449 F N 2.094 122.204 119.950 0.266 0.000 2.563 449 F HA 0.260 4.784 4.527 -0.004 0.000 0.363 449 F C 0.461 176.325 175.800 0.106 0.000 1.123 449 F CA 0.005 58.043 58.000 0.063 0.000 1.307 449 F CB 0.314 39.214 39.000 -0.168 0.000 1.115 449 F HN 0.012 nan 8.300 nan 0.000 0.592 450 L N 2.788 124.136 121.223 0.207 0.000 2.341 450 L HA 0.478 4.816 4.340 -0.003 0.000 0.267 450 L C -0.568 176.368 176.870 0.109 0.000 1.009 450 L CA -1.396 53.522 54.840 0.130 0.000 0.819 450 L CB 1.831 43.931 42.059 0.067 0.000 1.323 450 L HN 0.201 nan 8.230 nan 0.000 0.425 451 V N 2.626 122.586 119.914 0.076 0.000 2.788 451 V HA -0.008 4.110 4.120 -0.003 0.000 0.307 451 V C 0.217 176.337 176.094 0.042 0.000 1.069 451 V CA 0.462 62.787 62.300 0.042 0.000 1.173 451 V CB -0.013 31.826 31.823 0.026 0.000 0.925 451 V HN 1.055 nan 8.190 nan 0.000 0.492 455 L N -2.501 118.909 121.223 0.313 0.000 2.947 455 L HA 0.605 4.943 4.340 -0.003 0.000 0.272 455 L C -1.553 175.564 176.870 0.413 0.000 1.071 455 L CA -1.091 53.916 54.840 0.279 0.000 0.987 455 L CB 1.788 44.041 42.059 0.325 0.000 1.577 455 L HN 0.535 nan 8.230 nan 0.000 0.373 456 E N 0.272 120.662 120.200 0.317 0.000 2.199 456 E HA 0.785 5.134 4.350 -0.003 0.000 0.269 456 E C -1.142 175.571 176.600 0.189 0.000 0.899 456 E CA -0.919 55.670 56.400 0.315 0.000 0.772 456 E CB 2.293 32.195 29.700 0.337 0.000 1.155 456 E HN 0.811 nan 8.360 nan 0.000 0.408 457 A N 1.755 124.708 122.820 0.223 0.000 2.486 457 A HA 0.482 4.800 4.320 -0.003 0.000 0.300 457 A C -0.531 177.184 177.584 0.218 0.000 1.048 457 A CA -0.832 51.322 52.037 0.195 0.000 0.696 457 A CB 1.390 20.506 19.000 0.193 0.000 1.278 457 A HN 0.491 nan 8.150 nan 0.000 0.405 458 V N 0.746 120.722 119.914 0.104 0.000 2.655 458 V HA 0.299 4.417 4.120 -0.003 0.000 0.300 458 V C 0.114 176.246 176.094 0.064 0.000 1.044 458 V CA -0.063 62.242 62.300 0.007 0.000 1.095 458 V CB 1.042 32.833 31.823 -0.053 0.000 0.952 458 V HN 0.829 nan 8.190 nan 0.000 0.485 459 D N 5.002 125.310 120.400 -0.153 0.000 2.358 459 D HA 0.122 4.760 4.640 -0.003 0.000 0.258 459 D C 1.226 177.389 176.300 -0.229 0.000 1.223 459 D CA -0.131 53.698 54.000 -0.285 0.000 0.886 459 D CB 1.026 41.485 40.800 -0.568 0.000 1.120 459 D HN 0.646 nan 8.370 nan 0.000 0.482 460 R N 3.593 123.931 120.500 -0.270 0.000 2.096 460 R HA -0.101 4.237 4.340 -0.003 0.000 0.235 460 R C 1.847 178.011 176.300 -0.227 0.000 1.127 460 R CA 0.963 56.866 56.100 -0.328 0.000 0.968 460 R CB -0.080 29.882 30.300 -0.564 0.000 0.861 460 R HN 0.528 nan 8.270 nan 0.000 0.440 461 R N -0.213 120.141 120.500 -0.244 0.000 2.127 461 R HA 0.025 4.363 4.340 -0.003 0.000 0.217 461 R C 0.534 176.728 176.300 -0.176 0.000 1.074 461 R CA 0.509 56.490 56.100 -0.198 0.000 0.991 461 R CB 0.041 30.194 30.300 -0.244 0.000 0.895 461 R HN -0.007 nan 8.270 nan 0.000 0.450 462 N N 0.443 119.007 118.700 -0.227 0.000 2.762 462 N HA 0.133 4.872 4.740 -0.003 0.000 0.252 462 N C -2.267 173.123 175.510 -0.199 0.000 1.269 462 N CA -2.164 50.776 53.050 -0.182 0.000 0.799 462 N CB 1.310 39.663 38.487 -0.222 0.000 1.173 462 N HN -0.152 nan 8.380 nan 0.000 0.516 463 P HA -0.038 nan 4.420 nan 0.000 0.230 463 P C 0.971 177.938 177.300 -0.556 0.000 1.158 463 P CA 0.441 63.423 63.100 -0.196 0.000 0.769 463 P CB 0.277 31.995 31.700 0.031 0.000 0.807 464 A N -0.075 122.421 122.820 -0.540 0.000 2.024 464 A HA -0.081 4.237 4.320 -0.003 0.000 0.220 464 A C 1.399 178.668 177.584 -0.526 0.000 1.164 464 A CA 0.956 52.495 52.037 -0.830 0.000 0.643 464 A CB -0.979 17.919 19.000 -0.169 0.000 0.806 464 A HN 0.203 nan 8.150 nan 0.000 0.451 465 L N -0.208 120.810 121.223 -0.342 0.000 2.322 465 L HA 0.544 4.882 4.340 -0.003 0.000 0.279 465 L C -0.569 176.156 176.870 -0.242 0.000 1.036 465 L CA -0.426 54.273 54.840 -0.236 0.000 0.807 465 L CB 1.530 43.418 42.059 -0.285 0.000 1.226 465 L HN 0.125 nan 8.230 nan 0.000 0.433 466 I N 2.468 122.937 120.570 -0.167 0.000 2.465 466 I HA 0.455 4.623 4.170 -0.003 0.000 0.291 466 I C -0.341 175.684 176.117 -0.154 0.000 1.014 466 I CA -0.553 60.649 61.300 -0.162 0.000 1.093 466 I CB 1.982 39.874 38.000 -0.180 0.000 1.267 466 I HN 0.590 nan 8.210 nan 0.000 0.431 467 R N 4.029 124.440 120.500 -0.147 0.000 2.778 467 R HA 0.591 4.929 4.340 -0.003 0.000 0.277 467 R C -1.040 175.303 176.300 0.072 0.000 0.977 467 R CA -1.060 54.938 56.100 -0.172 0.000 0.950 467 R CB 2.489 32.471 30.300 -0.531 0.000 1.165 467 R HN 0.267 nan 8.270 nan 0.000 0.474 468 V N 2.140 122.026 119.914 -0.046 0.000 2.557 468 V HA 0.187 4.305 4.120 -0.003 0.000 0.301 468 V C 0.273 176.538 176.094 0.286 0.000 1.026 468 V CA 0.651 62.980 62.300 0.048 0.000 1.137 468 V CB 0.609 32.223 31.823 -0.348 0.000 0.917 468 V HN 0.905 nan 8.190 nan 0.000 0.484 469 A N 4.787 127.839 122.820 0.386 0.000 2.527 469 A HA 0.915 5.233 4.320 -0.003 0.000 0.293 469 A C -0.483 177.258 177.584 0.261 0.000 1.117 469 A CA -0.593 51.608 52.037 0.273 0.000 0.723 469 A CB 2.117 21.188 19.000 0.119 0.000 1.313 469 A HN 0.680 nan 8.150 nan 0.000 0.411 470 S N -0.610 115.174 115.700 0.140 0.000 2.570 470 S HA 0.539 5.008 4.470 -0.003 0.000 0.286 470 S C -0.742 173.839 174.600 -0.031 0.000 1.099 470 S CA -0.551 57.721 58.200 0.119 0.000 0.913 470 S CB 1.767 65.076 63.200 0.182 0.000 1.085 470 S HN 0.731 nan 8.310 nan 0.000 0.480 471 V N 2.945 122.837 119.914 -0.037 0.000 2.370 471 V HA 0.131 4.249 4.120 -0.003 0.000 0.257 471 V C 1.326 177.361 176.094 -0.099 0.000 1.064 471 V CA 0.167 62.394 62.300 -0.122 0.000 0.975 471 V CB 0.380 32.165 31.823 -0.063 0.000 1.067 471 V HN 0.970 nan 8.190 nan 0.000 0.485 472 E N 3.360 123.455 120.200 -0.175 0.000 2.158 472 E HA -0.018 4.330 4.350 -0.003 0.000 0.191 472 E C 0.456 176.960 176.600 -0.159 0.000 0.982 472 E CA 0.900 57.211 56.400 -0.148 0.000 0.823 472 E CB 0.311 29.912 29.700 -0.165 0.000 0.766 472 E HN 0.800 nan 8.360 nan 0.000 0.468 473 D N -1.454 118.805 120.400 -0.235 0.000 2.653 473 D HA 0.269 4.907 4.640 -0.003 0.000 0.258 473 D C -1.618 174.668 176.300 -0.023 0.000 1.252 473 D CA -0.296 53.633 54.000 -0.119 0.000 0.777 473 D CB 1.871 42.596 40.800 -0.125 0.000 1.339 473 D HN -0.062 nan 8.370 nan 0.000 0.422 474 V N -1.360 118.683 119.914 0.216 0.000 2.962 474 V HA 0.876 4.994 4.120 -0.003 0.000 0.313 474 V C -0.358 175.972 176.094 0.393 0.000 1.099 474 V CA -0.530 61.981 62.300 0.351 0.000 0.971 474 V CB 1.998 34.001 31.823 0.299 0.000 1.028 474 V HN 0.589 nan 8.190 nan 0.000 0.430 475 E N 0.790 121.217 120.200 0.377 0.000 2.440 475 E HA 0.381 4.730 4.350 -0.003 0.000 0.263 475 E C -0.281 176.317 176.600 -0.002 0.000 0.938 475 E CA -0.734 55.730 56.400 0.108 0.000 0.831 475 E CB 2.130 31.802 29.700 -0.047 0.000 1.456 475 E HN 0.823 nan 8.360 nan 0.000 0.427 476 D N -0.117 120.167 120.400 -0.192 0.000 2.144 476 D HA -0.114 4.524 4.640 -0.003 0.000 0.199 476 D C 0.882 176.857 176.300 -0.542 0.000 0.984 476 D CA 1.436 55.150 54.000 -0.477 0.000 0.834 476 D CB 0.180 40.588 40.800 -0.654 0.000 0.955 476 D HN 0.331 nan 8.370 nan 0.000 0.465 477 H N -1.126 117.997 119.070 0.089 0.000 3.058 477 H HA 0.340 4.895 4.556 -0.002 0.000 0.266 477 H C 0.252 175.743 175.328 0.271 0.000 1.135 477 H CA -0.048 56.112 56.048 0.187 0.000 1.174 477 H CB 1.412 31.172 29.762 -0.003 0.000 1.581 477 H HN -0.009 nan 8.280 nan 0.000 0.553 478 R N 1.009 121.729 120.500 0.367 0.000 2.837 478 R HA 0.590 4.929 4.340 -0.003 0.000 0.271 478 R C -0.420 176.089 176.300 0.348 0.000 0.993 478 R CA -0.887 55.394 56.100 0.302 0.000 0.931 478 R CB 2.953 33.427 30.300 0.291 0.000 1.206 478 R HN 0.044 nan 8.270 nan 0.000 0.474 479 I N -2.151 118.491 120.570 0.119 0.000 2.689 479 I HA 0.532 4.700 4.170 -0.003 0.000 0.299 479 I C -0.756 175.185 176.117 -0.293 0.000 1.059 479 I CA -0.993 60.254 61.300 -0.088 0.000 1.055 479 I CB 2.290 40.007 38.000 -0.472 0.000 1.243 479 I HN 0.326 nan 8.210 nan 0.000 0.425 480 K N 5.763 125.692 120.400 -0.784 0.000 2.234 480 K HA 0.485 4.804 4.320 -0.003 0.000 0.277 480 K C -0.963 175.154 176.600 -0.805 0.000 1.038 480 K CA -0.687 54.876 56.287 -1.207 0.000 0.888 480 K CB 1.010 32.408 32.500 -1.836 0.000 1.091 480 K HN 0.566 nan 8.250 nan 0.000 0.467 481 I N 3.985 123.980 120.570 -0.957 0.000 2.385 481 I HA 0.150 4.318 4.170 -0.003 0.000 0.294 481 I C -0.158 175.484 176.117 -0.790 0.000 0.988 481 I CA -0.437 60.296 61.300 -0.945 0.000 1.265 481 I CB 1.090 38.224 38.000 -1.444 0.000 1.388 481 I HN 0.724 nan 8.210 nan 0.000 0.480 482 H N 5.805 124.516 119.070 -0.599 0.000 2.589 482 H HA 0.465 5.020 4.556 -0.003 0.000 0.351 482 H C -1.512 173.627 175.328 -0.315 0.000 1.074 482 H CA -0.467 55.336 56.048 -0.409 0.000 1.203 482 H CB 1.270 30.897 29.762 -0.224 0.000 1.558 482 H HN 0.330 nan 8.280 nan 0.000 0.522 483 F N 3.421 122.993 119.950 -0.630 0.000 2.421 483 F HA 0.139 4.665 4.527 -0.002 0.000 0.358 483 F C 0.291 175.919 175.800 -0.286 0.000 1.115 483 F CA -0.831 56.984 58.000 -0.307 0.000 1.160 483 F CB 0.598 39.461 39.000 -0.229 0.000 1.123 483 F HN 0.601 nan 8.300 nan 0.000 0.508 484 D N 2.338 122.887 120.400 0.248 0.000 2.531 484 D HA 0.273 4.911 4.640 -0.003 0.000 0.239 484 D C 1.051 177.479 176.300 0.215 0.000 1.144 484 D CA 1.677 55.863 54.000 0.310 0.000 0.869 484 D CB 0.852 41.841 40.800 0.314 0.000 1.160 484 D HN 0.811 nan 8.370 nan 0.000 0.484 485 G N 1.166 110.077 108.800 0.186 0.000 2.253 485 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.251 485 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.251 485 G C 0.022 174.808 174.900 -0.191 0.000 0.998 485 G CA -0.158 44.914 45.100 -0.046 0.000 0.621 485 G HN 0.452 nan 8.290 nan 0.000 0.524 486 W N 1.096 122.412 121.300 0.027 0.000 2.332 486 W HA 0.719 5.377 4.660 -0.004 0.000 0.351 486 W C 1.071 177.660 176.519 0.116 0.000 1.195 486 W CA -0.049 57.337 57.345 0.069 0.000 1.334 486 W CB 0.823 30.324 29.460 0.068 0.000 1.206 486 W HN 0.240 nan 8.180 nan 0.000 0.637 487 S N 0.315 116.296 115.700 0.468 0.000 2.563 487 S HA -0.102 4.366 4.470 -0.003 0.000 0.284 487 S C 0.832 175.571 174.600 0.232 0.000 1.331 487 S CA 0.030 58.398 58.200 0.281 0.000 1.047 487 S CB 0.262 63.532 63.200 0.117 0.000 0.859 487 S HN 0.537 nan 8.310 nan 0.000 0.514 488 H N 2.861 122.084 119.070 0.255 0.000 2.545 488 H HA 0.104 4.659 4.556 -0.002 0.000 0.282 488 H C 2.051 177.433 175.328 0.090 0.000 1.020 488 H CA 1.195 57.384 56.048 0.235 0.000 1.243 488 H CB -0.267 29.562 29.762 0.111 0.000 1.377 488 H HN 0.741 nan 8.280 nan 0.000 0.581 489 G N -0.723 108.108 108.800 0.052 0.000 2.470 489 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.220 489 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.220 489 G C 0.806 175.621 174.900 -0.141 0.000 1.121 489 G CA 0.402 45.442 45.100 -0.100 0.000 0.766 489 G HN 0.481 nan 8.290 nan 0.000 0.553 490 Y N 0.764 121.139 120.300 0.124 0.000 2.490 490 Y HA 0.137 4.686 4.550 -0.003 0.000 0.281 490 Y C 0.558 176.542 175.900 0.141 0.000 1.174 490 Y CA -0.899 57.269 58.100 0.113 0.000 1.295 490 Y CB 0.230 38.754 38.460 0.107 0.000 1.062 490 Y HN 0.027 nan 8.280 nan 0.000 0.522 491 D N 1.208 121.719 120.400 0.184 0.000 2.423 491 D HA 0.132 4.770 4.640 -0.003 0.000 0.238 491 D C -0.431 175.918 176.300 0.081 0.000 1.142 491 D CA 0.681 54.691 54.000 0.018 0.000 0.884 491 D CB 0.472 41.257 40.800 -0.027 0.000 1.199 491 D HN 0.142 nan 8.370 nan 0.000 0.438 492 F N -1.798 118.004 119.950 -0.248 0.000 2.654 492 F HA 0.548 5.074 4.527 -0.003 0.000 0.308 492 F C -1.380 174.262 175.800 -0.264 0.000 1.108 492 F CA -1.671 56.219 58.000 -0.183 0.000 0.957 492 F CB 0.476 39.413 39.000 -0.105 0.000 1.309 492 F HN 0.177 nan 8.300 nan 0.000 0.446 493 W N 3.481 124.790 121.300 0.015 0.000 2.218 493 W HA 0.664 5.322 4.660 -0.004 0.000 0.326 493 W C -0.471 176.056 176.519 0.014 0.000 1.276 493 W CA -0.363 56.951 57.345 -0.053 0.000 1.210 493 W CB 1.300 30.759 29.460 -0.001 0.000 1.143 493 W HN 0.640 nan 8.180 nan 0.000 0.563 494 I N 2.393 123.077 120.570 0.189 0.000 2.692 494 I HA 0.150 4.318 4.170 -0.003 0.000 0.293 494 I C -0.806 175.372 176.117 0.102 0.000 1.200 494 I CA -0.828 60.532 61.300 0.100 0.000 1.036 494 I CB 1.445 39.433 38.000 -0.021 0.000 1.258 494 I HN 0.288 nan 8.210 nan 0.000 0.421 495 D N 4.685 125.172 120.400 0.144 0.000 2.423 495 D HA 0.212 4.850 4.640 -0.003 0.000 0.238 495 D C 0.946 177.294 176.300 0.081 0.000 1.142 495 D CA 0.789 54.888 54.000 0.165 0.000 0.884 495 D CB 1.419 42.346 40.800 0.211 0.000 1.199 495 D HN 0.595 nan 8.370 nan 0.000 0.438 496 A N 2.495 125.347 122.820 0.053 0.000 2.119 496 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 496 A C 1.369 178.962 177.584 0.015 0.000 1.153 496 A CA 1.013 53.001 52.037 -0.082 0.000 0.692 496 A CB -0.105 18.879 19.000 -0.026 0.000 0.799 496 A HN 0.682 nan 8.150 nan 0.000 0.458 497 D N -1.724 118.727 120.400 0.084 0.000 2.342 497 D HA -0.034 4.605 4.640 -0.003 0.000 0.221 497 D C 0.441 176.768 176.300 0.045 0.000 1.101 497 D CA -0.365 53.682 54.000 0.078 0.000 0.837 497 D CB -0.820 40.025 40.800 0.075 0.000 0.938 497 D HN 0.441 nan 8.370 nan 0.000 0.508 498 H N 2.290 121.352 119.070 -0.013 0.000 2.964 498 H HA 0.040 4.594 4.556 -0.003 0.000 0.328 498 H C -1.373 173.912 175.328 -0.071 0.000 1.030 498 H CA -0.860 55.172 56.048 -0.027 0.000 1.445 498 H CB 1.612 31.359 29.762 -0.026 0.000 1.449 498 H HN -0.081 nan 8.280 nan 0.000 0.581 499 P HA -0.095 nan 4.420 nan 0.000 0.228 499 P C 0.155 177.399 177.300 -0.093 0.000 1.151 499 P CA 0.927 63.953 63.100 -0.124 0.000 0.770 499 P CB 0.438 32.063 31.700 -0.125 0.000 0.786 500 D N -0.036 120.446 120.400 0.138 0.000 2.427 500 D HA 0.174 4.812 4.640 -0.003 0.000 0.224 500 D C 0.818 176.943 176.300 -0.290 0.000 1.157 500 D CA -0.043 53.932 54.000 -0.042 0.000 0.828 500 D CB 0.003 40.889 40.800 0.144 0.000 0.974 500 D HN 0.364 nan 8.370 nan 0.000 0.498 501 I N -2.475 117.809 120.570 -0.476 0.000 2.603 501 I HA 0.545 4.713 4.170 -0.003 0.000 0.300 501 I C -0.628 175.046 176.117 -0.737 0.000 1.017 501 I CA -0.643 60.408 61.300 -0.414 0.000 1.098 501 I CB 2.267 40.174 38.000 -0.155 0.000 1.279 501 I HN -0.233 nan 8.210 nan 0.000 0.437 502 H N 2.711 121.682 119.070 -0.166 0.000 3.012 502 H HA 0.456 5.010 4.556 -0.003 0.000 0.367 502 H C -2.804 172.145 175.328 -0.632 0.000 1.211 502 H CA -1.563 54.111 56.048 -0.623 0.000 1.139 502 H CB 2.348 31.498 29.762 -1.020 0.000 1.838 502 H HN 0.444 nan 8.280 nan 0.000 0.550 503 P HA 0.094 nan 4.420 nan 0.000 0.269 503 P C -0.190 177.019 177.300 -0.153 0.000 1.209 503 P CA -0.310 62.434 63.100 -0.595 0.000 0.776 503 P CB 0.438 31.775 31.700 -0.606 0.000 0.876 504 A N 2.096 124.790 122.820 -0.210 0.000 2.584 504 A HA 0.343 4.661 4.320 -0.003 0.000 0.239 504 A C 1.562 179.023 177.584 -0.205 0.000 1.043 504 A CA 1.038 52.812 52.037 -0.438 0.000 0.756 504 A CB -1.596 16.618 19.000 -1.310 0.000 0.963 504 A HN 0.918 nan 8.150 nan 0.000 0.511 505 G N 1.041 109.880 108.800 0.065 0.000 2.213 505 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.236 505 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.236 505 G C 0.844 175.842 174.900 0.164 0.000 0.991 505 G CA 0.956 46.143 45.100 0.145 0.000 0.629 505 G HN 1.251 nan 8.290 nan 0.000 0.517 506 W N 0.787 122.075 121.300 -0.019 0.000 2.355 506 W HA -0.042 4.616 4.660 -0.002 0.000 0.309 506 W C 2.628 179.111 176.519 -0.059 0.000 1.206 506 W CA 2.673 59.964 57.345 -0.090 0.000 1.284 506 W CB -0.640 28.727 29.460 -0.155 0.000 1.145 506 W HN 0.350 nan 8.180 nan 0.000 0.502 507 C N 0.293 119.749 119.300 0.261 0.000 2.413 507 C HA -0.239 4.219 4.460 -0.003 0.000 0.276 507 C C 3.152 178.154 174.990 0.020 0.000 1.236 507 C CA 2.057 61.143 59.018 0.113 0.000 1.735 507 C CB -1.590 26.286 27.740 0.228 0.000 2.031 507 C HN 0.553 nan 8.230 nan 0.000 0.474 508 S N 0.709 116.463 115.700 0.090 0.000 2.383 508 S HA -0.145 4.324 4.470 -0.003 0.000 0.227 508 S C 1.641 176.229 174.600 -0.020 0.000 1.026 508 S CA 1.242 59.481 58.200 0.064 0.000 0.981 508 S CB -0.453 62.826 63.200 0.131 0.000 0.818 508 S HN 0.680 nan 8.310 nan 0.000 0.472 509 K N 1.025 121.379 120.400 -0.076 0.000 2.296 509 K HA 0.016 4.334 4.320 -0.003 0.000 0.200 509 K C 2.120 178.584 176.600 -0.227 0.000 1.048 509 K CA 1.446 57.654 56.287 -0.132 0.000 0.966 509 K CB -0.206 32.213 32.500 -0.135 0.000 0.754 509 K HN 0.736 nan 8.250 nan 0.000 0.466 510 T N -3.536 110.804 114.554 -0.356 0.000 3.044 510 T HA 0.179 4.527 4.350 -0.003 0.000 0.250 510 T C 1.195 175.774 174.700 -0.201 0.000 1.081 510 T CA 0.324 62.185 62.100 -0.399 0.000 1.040 510 T CB 0.656 69.052 68.868 -0.787 0.000 0.962 510 T HN 0.236 nan 8.240 nan 0.000 0.506 511 G N 1.372 110.095 108.800 -0.128 0.000 2.165 511 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.226 511 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.226 511 G C -0.243 174.645 174.900 -0.020 0.000 1.035 511 G CA -0.041 45.026 45.100 -0.055 0.000 0.744 511 G HN 0.825 nan 8.290 nan 0.000 0.501 512 H N 0.694 119.701 119.070 -0.105 0.000 2.458 512 H HA 0.495 5.049 4.556 -0.003 0.000 0.330 512 H C -2.327 172.980 175.328 -0.036 0.000 1.111 512 H CA -1.609 54.401 56.048 -0.063 0.000 1.245 512 H CB 1.907 31.638 29.762 -0.050 0.000 1.456 512 H HN 0.088 nan 8.280 nan 0.000 0.488 513 P HA 0.026 nan 4.420 nan 0.000 0.266 513 P C -0.479 176.918 177.300 0.162 0.000 1.195 513 P CA -0.050 63.079 63.100 0.049 0.000 0.768 513 P CB 0.805 32.469 31.700 -0.061 0.000 0.838 514 L N 3.325 124.572 121.223 0.040 0.000 2.313 514 L HA 0.252 4.590 4.340 -0.003 0.000 0.283 514 L C -0.257 176.494 176.870 -0.199 0.000 1.013 514 L CA -0.820 53.992 54.840 -0.046 0.000 0.816 514 L CB 1.522 43.551 42.059 -0.050 0.000 1.236 514 L HN 0.287 nan 8.230 nan 0.000 0.419 515 Q N 5.602 125.260 119.800 -0.236 0.000 2.307 515 Q HA 0.330 4.668 4.340 -0.003 0.000 0.259 515 Q C -2.235 173.453 176.000 -0.520 0.000 0.998 515 Q CA -1.885 53.734 55.803 -0.308 0.000 0.923 515 Q CB 0.798 29.387 28.738 -0.248 0.000 1.196 515 Q HN 0.393 nan 8.270 nan 0.000 0.416 516 P HA 0.163 nan 4.420 nan 0.000 0.272 516 P C -2.332 174.597 177.300 -0.618 0.000 1.240 516 P CA -1.208 61.220 63.100 -1.120 0.000 0.791 516 P CB -0.297 30.677 31.700 -1.210 0.000 0.978 517 P HA 0.085 nan 4.420 nan 0.000 0.267 517 P C -1.485 175.670 177.300 -0.242 0.000 1.201 517 P CA 0.634 63.577 63.100 -0.263 0.000 0.775 517 P CB 0.450 32.021 31.700 -0.215 0.000 0.854 518 L N 0.000 121.015 121.223 -0.347 0.000 2.949 518 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 518 L CA 0.000 54.505 54.840 -0.559 0.000 0.813 518 L CB 0.000 41.840 42.059 -0.365 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502