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 2rjc_1_A DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVD DATA SEQUENCE RMNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL 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 57.304 57.345 -0.068 0.000 1.226 206 W CB 0.000 29.384 29.460 -0.127 0.000 1.126 207 S N 2.362 117.717 115.700 -0.576 0.000 2.595 207 S HA 0.452 4.921 4.470 -0.001 0.000 0.281 207 S C -0.101 173.946 174.600 -0.921 0.000 1.117 207 S CA -0.812 57.134 58.200 -0.424 0.000 0.873 207 S CB 1.396 64.519 63.200 -0.128 0.000 1.108 207 S HN 0.667 nan 8.310 nan 0.000 0.477 208 W N 1.029 122.123 121.300 -0.344 0.000 2.358 208 W HA 0.007 4.667 4.660 -0.001 0.000 0.303 208 W C 2.568 179.020 176.519 -0.112 0.000 1.208 208 W CA 1.366 58.628 57.345 -0.139 0.000 1.274 208 W CB -0.009 29.530 29.460 0.132 0.000 1.138 208 W HN 0.880 nan 8.180 nan 0.000 0.515 209 E N 0.179 120.470 120.200 0.153 0.000 2.070 209 E HA -0.257 4.093 4.350 -0.001 0.000 0.197 209 E C 2.165 178.770 176.600 0.008 0.000 1.004 209 E CA 2.139 58.587 56.400 0.080 0.000 0.805 209 E CB -0.305 29.423 29.700 0.047 0.000 0.744 209 E HN 0.314 nan 8.360 nan 0.000 0.451 210 S N -0.899 114.750 115.700 -0.085 0.000 2.478 210 S HA -0.083 4.387 4.470 -0.001 0.000 0.222 210 S C 1.910 176.435 174.600 -0.125 0.000 1.008 210 S CA 0.164 58.298 58.200 -0.110 0.000 0.928 210 S CB -0.400 62.720 63.200 -0.134 0.000 0.781 210 S HN 0.342 nan 8.310 nan 0.000 0.518 211 Y N 2.687 122.778 120.300 -0.349 0.000 2.200 211 Y HA 0.128 4.678 4.550 -0.001 0.000 0.290 211 Y C 1.844 177.728 175.900 -0.026 0.000 1.137 211 Y CA 1.157 59.094 58.100 -0.272 0.000 1.163 211 Y CB -0.452 37.746 38.460 -0.436 0.000 0.988 211 Y HN 0.225 nan 8.280 nan 0.000 0.518 212 L N -0.341 120.906 121.223 0.040 0.000 2.141 212 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 212 L C 2.270 179.112 176.870 -0.047 0.000 1.094 212 L CA 1.485 56.340 54.840 0.026 0.000 0.763 212 L CB -0.566 41.578 42.059 0.142 0.000 0.908 212 L HN 0.228 nan 8.230 nan 0.000 0.437 213 E N 0.229 120.401 120.200 -0.046 0.000 2.023 213 E HA -0.234 4.116 4.350 -0.001 0.000 0.196 213 E C 2.147 178.700 176.600 -0.079 0.000 1.003 213 E CA 1.622 57.992 56.400 -0.051 0.000 0.809 213 E CB -0.048 29.626 29.700 -0.042 0.000 0.755 213 E HN 0.530 nan 8.360 nan 0.000 0.449 214 E N 0.658 120.790 120.200 -0.113 0.000 2.085 214 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 214 E C 1.862 178.376 176.600 -0.144 0.000 0.994 214 E CA 1.005 57.336 56.400 -0.115 0.000 0.801 214 E CB -0.264 29.381 29.700 -0.092 0.000 0.743 214 E HN 0.266 nan 8.360 nan 0.000 0.453 215 Q N 0.430 120.081 119.800 -0.249 0.000 2.424 215 Q HA 0.045 4.385 4.340 -0.001 0.000 0.204 215 Q C -0.035 175.900 176.000 -0.109 0.000 0.933 215 Q CA 0.163 55.829 55.803 -0.229 0.000 0.929 215 Q CB 0.242 28.715 28.738 -0.440 0.000 1.037 215 Q HN 0.197 nan 8.270 nan 0.000 0.511 216 K N -0.235 120.115 120.400 -0.083 0.000 3.257 216 K HA -0.172 4.147 4.320 -0.001 0.000 0.270 216 K C -0.417 176.173 176.600 -0.016 0.000 0.984 216 K CA 0.881 57.145 56.287 -0.037 0.000 0.739 216 K CB -2.231 30.254 32.500 -0.025 0.000 1.351 216 K HN 0.294 nan 8.250 nan 0.000 0.463 217 A N 0.356 123.171 122.820 -0.009 0.000 2.485 217 A HA 0.907 5.227 4.320 -0.001 0.000 0.292 217 A C 0.026 177.647 177.584 0.062 0.000 1.147 217 A CA -0.906 51.152 52.037 0.034 0.000 0.750 217 A CB 1.366 20.398 19.000 0.053 0.000 1.331 217 A HN 0.427 nan 8.150 nan 0.000 0.419 218 I N -1.683 118.933 120.570 0.077 0.000 2.740 218 I HA 0.799 4.969 4.170 -0.001 0.000 0.303 218 I C 0.079 176.249 176.117 0.088 0.000 1.044 218 I CA -0.607 60.734 61.300 0.069 0.000 1.064 218 I CB 2.321 40.345 38.000 0.041 0.000 1.249 218 I HN 0.629 nan 8.210 nan 0.000 0.433 219 T N 1.555 116.132 114.554 0.037 0.000 2.922 219 T HA 0.704 5.053 4.350 -0.001 0.000 0.285 219 T C 0.323 175.042 174.700 0.033 0.000 1.005 219 T CA -0.622 61.469 62.100 -0.015 0.000 1.061 219 T CB 1.381 70.118 68.868 -0.218 0.000 1.007 219 T HN 0.951 nan 8.240 nan 0.000 0.502 220 A N 3.819 126.703 122.820 0.108 0.000 2.522 220 A HA 0.443 4.763 4.320 -0.001 0.000 0.256 220 A C -2.076 175.581 177.584 0.121 0.000 1.086 220 A CA -1.066 51.042 52.037 0.119 0.000 0.763 220 A CB -1.039 18.134 19.000 0.289 0.000 1.024 220 A HN 0.695 nan 8.150 nan 0.000 0.502 221 P HA 0.065 nan 4.420 nan 0.000 0.267 221 P C 1.233 178.617 177.300 0.139 0.000 1.200 221 P CA -0.362 62.755 63.100 0.029 0.000 0.772 221 P CB 0.503 32.186 31.700 -0.029 0.000 0.855 222 V N 2.113 122.104 119.914 0.130 0.000 2.324 222 V HA -0.302 3.818 4.120 -0.001 0.000 0.250 222 V C 2.327 178.542 176.094 0.202 0.000 1.060 222 V CA 2.745 65.149 62.300 0.173 0.000 1.042 222 V CB -1.536 30.315 31.823 0.046 0.000 0.650 222 V HN 0.772 nan 8.190 nan 0.000 0.450 223 S N -0.123 115.624 115.700 0.079 0.000 2.440 223 S HA -0.188 4.282 4.470 -0.001 0.000 0.238 223 S C 1.783 176.364 174.600 -0.031 0.000 1.010 223 S CA 1.403 59.620 58.200 0.029 0.000 0.972 223 S CB -0.526 62.670 63.200 -0.006 0.000 0.774 223 S HN 0.382 nan 8.310 nan 0.000 0.501 224 L N 0.049 121.184 121.223 -0.147 0.000 2.291 224 L HA 0.375 4.714 4.340 -0.001 0.000 0.214 224 L C 0.511 177.126 176.870 -0.424 0.000 1.120 224 L CA 0.750 55.288 54.840 -0.503 0.000 0.799 224 L CB -0.967 40.403 42.059 -1.147 0.000 0.925 224 L HN 0.283 nan 8.230 nan 0.000 0.446 225 F N -0.940 118.974 119.950 -0.060 0.000 2.378 225 F HA 0.334 4.860 4.527 -0.001 0.000 0.325 225 F C 1.026 176.862 175.800 0.061 0.000 1.097 225 F CA -0.914 57.136 58.000 0.084 0.000 1.079 225 F CB 0.337 39.389 39.000 0.086 0.000 1.240 225 F HN -0.170 nan 8.300 nan 0.000 0.519 226 Q N 1.287 121.251 119.800 0.273 0.000 2.373 226 Q HA 0.027 4.366 4.340 -0.001 0.000 0.255 226 Q C 0.675 176.777 176.000 0.171 0.000 0.980 226 Q CA 0.002 55.911 55.803 0.177 0.000 0.882 226 Q CB 0.604 29.427 28.738 0.142 0.000 1.249 226 Q HN 0.589 nan 8.270 nan 0.000 0.438 227 D N 0.740 121.216 120.400 0.126 0.000 2.149 227 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 227 D C 1.672 178.041 176.300 0.114 0.000 1.001 227 D CA 2.052 56.115 54.000 0.104 0.000 0.849 227 D CB -0.048 40.804 40.800 0.087 0.000 0.939 227 D HN 0.632 nan 8.370 nan 0.000 0.449 228 S N 0.060 115.838 115.700 0.129 0.000 2.402 228 S HA -0.172 4.298 4.470 -0.001 0.000 0.229 228 S C 1.891 176.612 174.600 0.202 0.000 1.021 228 S CA 0.790 59.086 58.200 0.158 0.000 0.974 228 S CB -0.358 62.922 63.200 0.133 0.000 0.800 228 S HN 0.292 nan 8.310 nan 0.000 0.484 229 Q N 0.782 120.679 119.800 0.162 0.000 2.172 229 Q HA 0.198 4.538 4.340 -0.001 0.000 0.200 229 Q C 2.427 178.502 176.000 0.124 0.000 0.964 229 Q CA 1.222 57.093 55.803 0.113 0.000 0.855 229 Q CB -0.330 28.472 28.738 0.108 0.000 0.918 229 Q HN 0.788 nan 8.270 nan 0.000 0.444 230 A N 0.283 123.173 122.820 0.115 0.000 1.984 230 A HA 0.052 4.371 4.320 -0.001 0.000 0.214 230 A C 1.057 178.720 177.584 0.132 0.000 1.173 230 A CA -0.112 51.968 52.037 0.072 0.000 0.673 230 A CB -0.003 19.016 19.000 0.033 0.000 0.830 230 A HN 0.209 nan 8.150 nan 0.000 0.453 231 V N 2.406 122.365 119.914 0.076 0.000 2.493 231 V HA 0.175 4.295 4.120 -0.001 0.000 0.292 231 V C 1.391 177.320 176.094 -0.276 0.000 1.016 231 V CA 1.439 63.647 62.300 -0.153 0.000 1.097 231 V CB 0.856 32.580 31.823 -0.166 0.000 0.947 231 V HN 0.646 nan 8.190 nan 0.000 0.479 232 T N 2.067 116.383 114.554 -0.396 0.000 2.985 232 T HA 0.108 4.458 4.350 -0.001 0.000 0.254 232 T C 1.206 175.688 174.700 -0.362 0.000 1.021 232 T CA 0.769 62.595 62.100 -0.456 0.000 0.957 232 T CB -0.310 68.364 68.868 -0.324 0.000 1.047 232 T HN 0.918 nan 8.240 nan 0.000 0.511 233 H N 0.008 118.933 119.070 -0.240 0.000 2.539 233 H HA 0.337 4.893 4.556 -0.001 0.000 0.269 233 H C -0.310 174.921 175.328 -0.162 0.000 0.980 233 H CA -0.790 55.156 56.048 -0.169 0.000 1.152 233 H CB -0.040 29.665 29.762 -0.095 0.000 1.407 233 H HN 0.133 nan 8.280 nan 0.000 0.564 234 N N 2.468 121.168 118.700 -0.000 0.000 2.514 234 N HA 0.109 4.848 4.740 -0.001 0.000 0.277 234 N C -0.390 175.123 175.510 0.005 0.000 1.126 234 N CA -0.149 52.919 53.050 0.030 0.000 0.978 234 N CB 1.672 40.212 38.487 0.088 0.000 1.106 234 N HN 0.338 nan 8.380 nan 0.000 0.461 235 K N 0.987 121.441 120.400 0.090 0.000 2.237 235 K HA 0.112 4.432 4.320 -0.001 0.000 0.270 235 K C 0.160 176.895 176.600 0.225 0.000 1.015 235 K CA -0.475 55.878 56.287 0.109 0.000 0.949 235 K CB 0.577 33.109 32.500 0.054 0.000 0.976 235 K HN 0.352 nan 8.250 nan 0.000 0.472 236 N N 1.388 120.217 118.700 0.215 0.000 2.439 236 N HA 0.083 4.823 4.740 -0.001 0.000 0.243 236 N C 0.452 175.984 175.510 0.037 0.000 1.088 236 N CA -0.154 52.992 53.050 0.162 0.000 0.940 236 N CB 0.993 39.580 38.487 0.166 0.000 1.180 236 N HN 0.729 nan 8.380 nan 0.000 0.505 237 G N 2.464 111.205 108.800 -0.098 0.000 2.813 237 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.209 237 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.209 237 G C 0.247 174.970 174.900 -0.296 0.000 1.150 237 G CA -0.193 44.785 45.100 -0.204 0.000 0.785 237 G HN 0.481 nan 8.290 nan 0.000 0.535 238 F N 1.600 121.456 119.950 -0.158 0.000 2.578 238 F HA 0.297 4.824 4.527 -0.001 0.000 0.376 238 F C 0.724 176.462 175.800 -0.102 0.000 1.085 238 F CA 0.119 58.022 58.000 -0.162 0.000 1.260 238 F CB 0.834 39.705 39.000 -0.214 0.000 1.095 238 F HN -0.229 nan 8.300 nan 0.000 0.573 239 K N 4.285 124.736 120.400 0.084 0.000 2.259 239 K HA 0.422 4.742 4.320 -0.001 0.000 0.252 239 K C -0.506 176.116 176.600 0.037 0.000 0.936 239 K CA -0.938 55.372 56.287 0.039 0.000 0.810 239 K CB 2.023 34.530 32.500 0.011 0.000 1.143 239 K HN 0.523 nan 8.250 nan 0.000 0.427 240 L N 1.405 122.633 121.223 0.007 0.000 2.720 240 L HA -0.156 4.184 4.340 -0.001 0.000 0.289 240 L C 1.436 178.310 176.870 0.007 0.000 1.232 240 L CA 1.378 56.211 54.840 -0.011 0.000 0.915 240 L CB -0.539 41.507 42.059 -0.021 0.000 1.184 240 L HN 1.095 nan 8.230 nan 0.000 0.491 241 G N 2.579 111.385 108.800 0.009 0.000 2.195 241 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.246 241 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.246 241 G C 0.314 175.257 174.900 0.072 0.000 0.984 241 G CA -0.110 45.009 45.100 0.032 0.000 0.633 241 G HN 0.491 nan 8.290 nan 0.000 0.525 242 M N 1.042 120.692 119.600 0.083 0.000 2.245 242 M HA 0.320 4.799 4.480 -0.001 0.000 0.344 242 M C 0.684 177.089 176.300 0.175 0.000 1.170 242 M CA 0.711 56.085 55.300 0.123 0.000 1.135 242 M CB 0.578 33.262 32.600 0.139 0.000 1.574 242 M HN 0.101 nan 8.290 nan 0.000 0.452 243 K N 3.774 124.309 120.400 0.225 0.000 2.156 243 K HA 0.865 5.185 4.320 -0.001 0.000 0.250 243 K C -0.927 175.852 176.600 0.299 0.000 0.955 243 K CA -0.723 55.772 56.287 0.348 0.000 0.855 243 K CB 1.759 34.599 32.500 0.568 0.000 1.101 243 K HN 0.606 nan 8.250 nan 0.000 0.434 244 L N -2.366 119.096 121.223 0.398 0.000 3.042 244 L HA 0.504 4.843 4.340 -0.001 0.000 0.282 244 L C -1.532 175.573 176.870 0.393 0.000 1.032 244 L CA -1.171 53.840 54.840 0.285 0.000 1.001 244 L CB 1.336 43.625 42.059 0.383 0.000 1.587 244 L HN 0.493 nan 8.230 nan 0.000 0.368 245 E N -0.934 119.426 120.200 0.267 0.000 2.336 245 E HA 0.834 5.183 4.350 -0.001 0.000 0.267 245 E C -0.824 175.892 176.600 0.194 0.000 0.906 245 E CA -0.850 55.740 56.400 0.318 0.000 0.781 245 E CB 2.410 32.376 29.700 0.442 0.000 1.261 245 E HN 1.015 nan 8.360 nan 0.000 0.436 246 G N 0.696 109.659 108.800 0.272 0.000 2.489 246 G HA2 0.390 4.349 3.960 -0.001 0.000 0.291 246 G HA3 0.390 4.349 3.960 -0.001 0.000 0.291 246 G C -1.019 174.023 174.900 0.237 0.000 1.487 246 G CA -0.982 44.226 45.100 0.180 0.000 0.795 246 G HN 0.600 nan 8.290 nan 0.000 0.513 247 I N -1.158 119.442 120.570 0.051 0.000 2.720 247 I HA 0.538 4.708 4.170 -0.001 0.000 0.287 247 I C -0.528 175.575 176.117 -0.023 0.000 1.090 247 I CA -0.515 60.739 61.300 -0.077 0.000 1.384 247 I CB 1.348 39.241 38.000 -0.179 0.000 1.420 247 I HN 0.290 nan 8.210 nan 0.000 0.575 248 D N 6.215 126.663 120.400 0.081 0.000 2.325 248 D HA 0.258 4.897 4.640 -0.001 0.000 0.251 248 D C -1.768 174.415 176.300 -0.196 0.000 1.196 248 D CA -2.430 51.559 54.000 -0.019 0.000 0.866 248 D CB 1.587 42.431 40.800 0.075 0.000 1.101 248 D HN 0.332 nan 8.370 nan 0.000 0.476 249 P HA -0.134 nan 4.420 nan 0.000 0.219 249 P C 0.949 178.122 177.300 -0.211 0.000 1.146 249 P CA 1.018 63.925 63.100 -0.322 0.000 0.808 249 P CB 0.384 31.826 31.700 -0.431 0.000 0.779 250 Q N -1.925 117.721 119.800 -0.256 0.000 2.331 250 Q HA -0.020 4.320 4.340 -0.001 0.000 0.203 250 Q C 0.312 175.944 176.000 -0.614 0.000 0.944 250 Q CA 0.927 56.510 55.803 -0.366 0.000 0.892 250 Q CB 0.085 28.599 28.738 -0.373 0.000 0.983 250 Q HN 0.371 nan 8.270 nan 0.000 0.482 251 H N -0.992 118.025 119.070 -0.089 0.000 2.380 251 H HA 0.219 4.774 4.556 -0.001 0.000 0.231 251 H C -2.106 173.230 175.328 0.013 0.000 1.415 251 H CA -1.798 54.236 56.048 -0.024 0.000 1.433 251 H CB 1.220 30.982 29.762 0.001 0.000 1.544 251 H HN 0.131 nan 8.280 nan 0.000 0.503 252 P HA -0.080 nan 4.420 nan 0.000 0.242 252 P C 1.490 178.894 177.300 0.174 0.000 1.197 252 P CA 0.688 63.879 63.100 0.152 0.000 0.765 252 P CB 0.240 32.069 31.700 0.215 0.000 0.936 253 S N -2.536 113.215 115.700 0.086 0.000 2.558 253 S HA 0.151 4.620 4.470 -0.001 0.000 0.217 253 S C 0.803 175.396 174.600 -0.012 0.000 0.975 253 S CA -0.054 58.179 58.200 0.054 0.000 0.912 253 S CB -0.642 62.581 63.200 0.038 0.000 0.776 253 S HN 0.006 nan 8.310 nan 0.000 0.526 254 M N 1.477 121.054 119.600 -0.039 0.000 2.404 254 M HA 0.489 4.968 4.480 -0.001 0.000 0.338 254 M C -1.600 174.612 176.300 -0.145 0.000 1.150 254 M CA -0.683 54.598 55.300 -0.032 0.000 1.016 254 M CB 1.733 34.412 32.600 0.132 0.000 1.672 254 M HN 0.141 nan 8.290 nan 0.000 0.448 255 Y N 1.717 122.053 120.300 0.060 0.000 2.352 255 Y HA 0.631 5.180 4.550 -0.001 0.000 0.339 255 Y C -0.929 174.841 175.900 -0.217 0.000 0.992 255 Y CA -0.479 57.676 58.100 0.092 0.000 1.100 255 Y CB 1.209 39.772 38.460 0.172 0.000 1.192 255 Y HN 0.463 nan 8.280 nan 0.000 0.458 256 F N 2.505 122.567 119.950 0.186 0.000 2.588 256 F HA 0.501 5.028 4.527 -0.001 0.000 0.314 256 F C -0.522 175.303 175.800 0.042 0.000 1.069 256 F CA -1.267 56.787 58.000 0.090 0.000 0.931 256 F CB 1.336 40.500 39.000 0.273 0.000 1.260 256 F HN 0.164 nan 8.300 nan 0.000 0.465 257 I N 4.035 124.653 120.570 0.080 0.000 2.533 257 I HA 0.179 4.348 4.170 -0.001 0.000 0.284 257 I C -0.227 175.983 176.117 0.156 0.000 1.109 257 I CA 0.180 61.505 61.300 0.041 0.000 1.412 257 I CB -0.296 37.488 38.000 -0.360 0.000 1.396 257 I HN 0.378 nan 8.210 nan 0.000 0.543 258 L N 5.883 127.214 121.223 0.180 0.000 2.354 258 L HA 0.603 4.943 4.340 -0.001 0.000 0.264 258 L C 0.008 176.952 176.870 0.123 0.000 1.008 258 L CA -0.525 54.345 54.840 0.049 0.000 0.819 258 L CB 2.383 44.383 42.059 -0.097 0.000 1.339 258 L HN 0.470 nan 8.230 nan 0.000 0.420 259 T N 0.550 115.146 114.554 0.070 0.000 2.876 259 T HA 0.376 4.725 4.350 -0.001 0.000 0.289 259 T C -0.400 174.278 174.700 -0.036 0.000 1.014 259 T CA -0.480 61.678 62.100 0.097 0.000 0.986 259 T CB 2.287 71.262 68.868 0.179 0.000 1.021 259 T HN 0.187 nan 8.240 nan 0.000 0.458 260 V N 3.213 123.100 119.914 -0.045 0.000 2.421 260 V HA 0.261 4.381 4.120 -0.001 0.000 0.271 260 V C 1.236 177.254 176.094 -0.128 0.000 1.031 260 V CA 0.220 62.439 62.300 -0.135 0.000 1.032 260 V CB 0.221 32.004 31.823 -0.066 0.000 1.009 260 V HN 1.152 nan 8.190 nan 0.000 0.477 261 A N 4.518 127.211 122.820 -0.212 0.000 2.095 261 A HA 0.264 4.584 4.320 -0.001 0.000 0.212 261 A C 0.800 178.257 177.584 -0.211 0.000 1.162 261 A CA 0.467 52.382 52.037 -0.203 0.000 0.753 261 A CB 0.200 19.060 19.000 -0.234 0.000 0.840 261 A HN 0.779 nan 8.150 nan 0.000 0.468 262 E N -1.416 118.621 120.200 -0.272 0.000 2.431 262 E HA 0.469 4.819 4.350 -0.001 0.000 0.287 262 E C -2.190 174.282 176.600 -0.214 0.000 1.032 262 E CA -0.440 55.826 56.400 -0.222 0.000 0.839 262 E CB 1.897 31.439 29.700 -0.264 0.000 1.218 262 E HN -0.029 nan 8.360 nan 0.000 0.424 263 V N 2.515 122.395 119.914 -0.056 0.000 2.656 263 V HA 0.564 4.684 4.120 -0.001 0.000 0.307 263 V C -0.906 175.250 176.094 0.104 0.000 1.051 263 V CA -0.732 61.582 62.300 0.023 0.000 0.893 263 V CB 1.665 33.497 31.823 0.014 0.000 0.999 263 V HN 0.810 nan 8.190 nan 0.000 0.426 264 C N 4.754 124.166 119.300 0.186 0.000 2.571 264 C HA 0.712 5.172 4.460 -0.001 0.000 0.343 264 C C 1.030 176.061 174.990 0.070 0.000 1.082 264 C CA 0.493 59.544 59.018 0.056 0.000 1.339 264 C CB -0.343 27.363 27.740 -0.057 0.000 1.893 264 C HN 1.602 nan 8.230 nan 0.000 0.445 265 G N 4.626 113.436 108.800 0.016 0.000 2.629 265 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.313 265 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.313 265 G C 0.271 175.231 174.900 0.100 0.000 1.217 265 G CA 1.221 46.338 45.100 0.029 0.000 0.994 265 G HN 1.218 nan 8.290 nan 0.000 0.549 266 Y N 3.881 124.109 120.300 -0.119 0.000 2.532 266 Y HA 0.521 5.071 4.550 -0.001 0.000 0.283 266 Y C 1.516 177.476 175.900 0.099 0.000 1.181 266 Y CA 0.206 58.262 58.100 -0.073 0.000 1.256 266 Y CB -0.032 38.273 38.460 -0.258 0.000 1.112 266 Y HN 0.395 nan 8.280 nan 0.000 0.521 267 R N 0.593 121.202 120.500 0.182 0.000 2.832 267 R HA 0.762 5.101 4.340 -0.001 0.000 0.271 267 R C -1.476 174.962 176.300 0.230 0.000 0.996 267 R CA -1.072 55.184 56.100 0.260 0.000 0.977 267 R CB 2.116 32.697 30.300 0.469 0.000 1.168 267 R HN 0.165 nan 8.270 nan 0.000 0.482 268 L N -1.968 119.333 121.223 0.130 0.000 2.466 268 L HA 0.668 5.007 4.340 -0.001 0.000 0.258 268 L C -0.950 175.571 176.870 -0.582 0.000 0.973 268 L CA -1.170 53.542 54.840 -0.213 0.000 0.826 268 L CB 2.252 44.084 42.059 -0.379 0.000 1.372 268 L HN 0.484 nan 8.230 nan 0.000 0.409 269 R N 2.143 122.005 120.500 -1.062 0.000 2.338 269 R HA 0.783 5.123 4.340 -0.001 0.000 0.317 269 R C -1.591 174.208 176.300 -0.835 0.000 0.968 269 R CA -0.501 54.789 56.100 -1.349 0.000 0.849 269 R CB 1.273 30.537 30.300 -1.727 0.000 1.128 269 R HN 0.797 nan 8.270 nan 0.000 0.448 270 L N 3.306 123.979 121.223 -0.916 0.000 2.325 270 L HA 0.419 4.758 4.340 -0.001 0.000 0.278 270 L C -0.521 176.009 176.870 -0.567 0.000 1.023 270 L CA -1.035 53.329 54.840 -0.794 0.000 0.811 270 L CB 1.693 43.067 42.059 -1.142 0.000 1.249 270 L HN 0.674 nan 8.230 nan 0.000 0.431 271 H N 1.764 120.605 119.070 -0.383 0.000 2.489 271 H HA 0.411 4.966 4.556 -0.001 0.000 0.343 271 H C -1.209 174.090 175.328 -0.049 0.000 1.086 271 H CA -0.594 55.369 56.048 -0.141 0.000 1.198 271 H CB 1.023 30.750 29.762 -0.058 0.000 1.490 271 H HN 0.263 nan 8.280 nan 0.000 0.504 272 F N 3.614 123.291 119.950 -0.457 0.000 2.462 272 F HA 0.093 4.620 4.527 -0.001 0.000 0.360 272 F C 0.429 176.052 175.800 -0.296 0.000 1.134 272 F CA -0.295 57.560 58.000 -0.242 0.000 1.148 272 F CB 0.032 38.939 39.000 -0.154 0.000 1.147 272 F HN 0.595 nan 8.300 nan 0.000 0.550 273 D N 2.344 122.823 120.400 0.132 0.000 2.531 273 D HA 0.281 4.921 4.640 -0.001 0.000 0.239 273 D C 1.155 177.553 176.300 0.163 0.000 1.144 273 D CA 1.673 55.804 54.000 0.218 0.000 0.869 273 D CB 0.764 41.719 40.800 0.259 0.000 1.160 273 D HN 0.805 nan 8.370 nan 0.000 0.484 274 G N 1.107 109.993 108.800 0.143 0.000 2.225 274 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.254 274 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.254 274 G C 0.051 174.785 174.900 -0.275 0.000 0.988 274 G CA 0.142 45.197 45.100 -0.075 0.000 0.625 274 G HN 0.462 nan 8.290 nan 0.000 0.527 275 Y N 0.609 120.979 120.300 0.116 0.000 2.618 275 Y HA 0.747 5.297 4.550 -0.001 0.000 0.326 275 Y C 1.066 177.085 175.900 0.198 0.000 1.168 275 Y CA -0.267 57.897 58.100 0.107 0.000 1.269 275 Y CB 1.001 39.460 38.460 -0.003 0.000 1.388 275 Y HN 0.148 nan 8.280 nan 0.000 0.528 276 S N 1.124 117.079 115.700 0.426 0.000 2.562 276 S HA -0.011 4.458 4.470 -0.001 0.000 0.281 276 S C 1.191 175.959 174.600 0.280 0.000 1.333 276 S CA -0.543 57.815 58.200 0.263 0.000 1.052 276 S CB 0.402 63.650 63.200 0.080 0.000 0.884 276 S HN 0.762 nan 8.310 nan 0.000 0.506 277 E N 2.881 123.235 120.200 0.257 0.000 2.331 277 E HA -0.165 4.184 4.350 -0.001 0.000 0.199 277 E C 2.029 178.678 176.600 0.083 0.000 1.008 277 E CA 1.478 58.014 56.400 0.228 0.000 0.843 277 E CB -1.357 28.396 29.700 0.089 0.000 0.761 277 E HN 0.783 nan 8.360 nan 0.000 0.507 278 C N 0.524 119.774 119.300 -0.082 0.000 2.449 278 C HA 0.069 4.529 4.460 -0.001 0.000 0.283 278 C C 2.035 176.904 174.990 -0.202 0.000 1.453 278 C CA 0.297 59.206 59.018 -0.181 0.000 1.779 278 C CB -1.385 26.198 27.740 -0.263 0.000 1.779 278 C HN 0.298 nan 8.230 nan 0.000 0.546 279 H N 0.350 119.499 119.070 0.132 0.000 2.539 279 H HA 0.216 4.771 4.556 -0.001 0.000 0.269 279 H C -0.143 175.410 175.328 0.374 0.000 0.980 279 H CA 0.251 56.398 56.048 0.165 0.000 1.152 279 H CB -0.420 29.332 29.762 -0.016 0.000 1.407 279 H HN 0.524 nan 8.280 nan 0.000 0.564 280 D N 1.583 122.184 120.400 0.334 0.000 2.449 280 D HA 0.109 4.748 4.640 -0.001 0.000 0.236 280 D C 0.454 176.887 176.300 0.222 0.000 1.149 280 D CA 0.589 54.703 54.000 0.190 0.000 0.878 280 D CB 0.432 41.242 40.800 0.016 0.000 1.198 280 D HN 0.222 nan 8.370 nan 0.000 0.446 281 F N -1.688 118.208 119.950 -0.090 0.000 2.662 281 F HA 0.689 5.215 4.527 -0.001 0.000 0.312 281 F C -1.611 174.107 175.800 -0.137 0.000 1.113 281 F CA -1.467 56.520 58.000 -0.022 0.000 0.951 281 F CB 0.958 39.971 39.000 0.022 0.000 1.344 281 F HN 0.154 nan 8.300 nan 0.000 0.462 282 W N 2.282 123.600 121.300 0.031 0.000 2.606 282 W HA 0.733 5.392 4.660 -0.001 0.000 0.332 282 W C -0.749 175.771 176.519 0.001 0.000 1.052 282 W CA -0.755 56.548 57.345 -0.070 0.000 1.223 282 W CB 2.026 31.491 29.460 0.007 0.000 1.383 282 W HN 0.585 nan 8.180 nan 0.000 0.524 283 V N 0.165 120.149 119.914 0.116 0.000 3.141 283 V HA 0.600 4.720 4.120 -0.001 0.000 0.312 283 V C -0.409 175.713 176.094 0.048 0.000 1.157 283 V CA -1.366 60.973 62.300 0.065 0.000 1.041 283 V CB 1.569 33.352 31.823 -0.067 0.000 1.071 283 V HN 0.543 nan 8.190 nan 0.000 0.441 284 N N 0.763 119.482 118.700 0.030 0.000 2.445 284 N HA 0.477 5.217 4.740 -0.001 0.000 0.264 284 N C 1.054 176.402 175.510 -0.270 0.000 1.227 284 N CA 0.174 53.211 53.050 -0.022 0.000 0.963 284 N CB 1.703 40.284 38.487 0.156 0.000 1.188 284 N HN 1.041 nan 8.380 nan 0.000 0.491 285 A N 0.924 123.391 122.820 -0.588 0.000 2.121 285 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 285 A C 1.084 178.481 177.584 -0.311 0.000 1.154 285 A CA 0.952 52.662 52.037 -0.545 0.000 0.679 285 A CB -0.547 18.053 19.000 -0.666 0.000 0.795 285 A HN 0.750 nan 8.150 nan 0.000 0.458 286 N N -0.256 118.304 118.700 -0.234 0.000 2.279 286 N HA 0.052 4.792 4.740 -0.001 0.000 0.226 286 N C 0.113 175.622 175.510 -0.001 0.000 1.126 286 N CA 0.470 53.535 53.050 0.026 0.000 0.846 286 N CB -0.553 38.090 38.487 0.259 0.000 1.050 286 N HN 0.121 nan 8.380 nan 0.000 0.502 287 S N 1.813 117.464 115.700 -0.082 0.000 2.549 287 S HA 0.122 4.592 4.470 -0.001 0.000 0.286 287 S C -1.305 173.218 174.600 -0.128 0.000 1.314 287 S CA -0.858 57.282 58.200 -0.101 0.000 1.062 287 S CB 0.705 63.819 63.200 -0.142 0.000 0.865 287 S HN 0.241 nan 8.310 nan 0.000 0.498 288 P HA 0.181 nan 4.420 nan 0.000 0.249 288 P C -0.195 176.863 177.300 -0.403 0.000 1.229 288 P CA 0.237 63.213 63.100 -0.207 0.000 0.788 288 P CB 0.128 31.737 31.700 -0.151 0.000 1.072 289 D N 0.522 120.678 120.400 -0.406 0.000 2.342 289 D HA 0.170 4.810 4.640 -0.001 0.000 0.221 289 D C 1.003 177.009 176.300 -0.491 0.000 1.101 289 D CA 0.210 53.938 54.000 -0.453 0.000 0.837 289 D CB 0.684 41.306 40.800 -0.297 0.000 0.938 289 D HN 0.394 nan 8.370 nan 0.000 0.508 290 I N -2.652 117.511 120.570 -0.677 0.000 2.828 290 I HA 0.521 4.690 4.170 -0.001 0.000 0.302 290 I C -0.890 174.698 176.117 -0.882 0.000 1.101 290 I CA -0.802 60.191 61.300 -0.512 0.000 1.031 290 I CB 2.732 40.677 38.000 -0.092 0.000 1.231 290 I HN -0.255 nan 8.210 nan 0.000 0.427 291 H N 1.123 119.960 119.070 -0.388 0.000 3.046 291 H HA 0.449 5.004 4.556 -0.001 0.000 0.361 291 H C -2.869 171.709 175.328 -1.249 0.000 1.235 291 H CA -1.623 53.822 56.048 -1.006 0.000 1.146 291 H CB 2.232 31.125 29.762 -1.448 0.000 1.859 291 H HN 0.387 nan 8.280 nan 0.000 0.548 292 P HA 0.092 nan 4.420 nan 0.000 0.269 292 P C -0.218 176.852 177.300 -0.382 0.000 1.215 292 P CA -0.317 62.227 63.100 -0.925 0.000 0.780 292 P CB 0.337 31.676 31.700 -0.601 0.000 0.898 293 A N 1.968 124.492 122.820 -0.494 0.000 2.566 293 A HA 0.366 4.686 4.320 -0.001 0.000 0.245 293 A C 1.540 178.784 177.584 -0.567 0.000 1.056 293 A CA 1.033 52.495 52.037 -0.959 0.000 0.757 293 A CB -1.623 16.308 19.000 -1.783 0.000 0.979 293 A HN 0.891 nan 8.150 nan 0.000 0.508 294 G N 1.351 110.008 108.800 -0.238 0.000 2.232 294 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.226 294 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.226 294 G C 0.890 175.734 174.900 -0.093 0.000 0.996 294 G CA 0.913 45.950 45.100 -0.105 0.000 0.626 294 G HN 1.380 nan 8.290 nan 0.000 0.509 295 W N 2.039 123.240 121.300 -0.165 0.000 2.358 295 W HA 0.053 4.712 4.660 -0.001 0.000 0.303 295 W C 2.305 178.740 176.519 -0.141 0.000 1.208 295 W CA 2.919 60.160 57.345 -0.173 0.000 1.274 295 W CB -0.496 28.845 29.460 -0.199 0.000 1.138 295 W HN 0.535 nan 8.180 nan 0.000 0.515 296 F N 0.583 120.557 119.950 0.041 0.000 2.186 296 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 296 F C 1.922 177.586 175.800 -0.226 0.000 1.090 296 F CA 1.937 59.816 58.000 -0.203 0.000 1.307 296 F CB -1.266 37.760 39.000 0.043 0.000 1.019 296 F HN -0.035 nan 8.300 nan 0.000 0.489 297 E N 1.052 120.699 120.200 -0.921 0.000 2.047 297 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 297 E C 1.976 178.362 176.600 -0.357 0.000 0.987 297 E CA 1.456 57.477 56.400 -0.632 0.000 0.799 297 E CB -0.229 29.065 29.700 -0.677 0.000 0.752 297 E HN 0.536 nan 8.360 nan 0.000 0.449 298 K N 0.030 120.216 120.400 -0.356 0.000 2.365 298 K HA -0.049 4.270 4.320 -0.001 0.000 0.199 298 K C 1.749 178.162 176.600 -0.312 0.000 1.045 298 K CA 1.447 57.575 56.287 -0.265 0.000 0.962 298 K CB 0.175 32.556 32.500 -0.198 0.000 0.759 298 K HN 0.170 nan 8.250 nan 0.000 0.469 299 T N -4.322 109.949 114.554 -0.472 0.000 3.043 299 T HA 0.248 4.597 4.350 -0.001 0.000 0.272 299 T C 0.978 175.369 174.700 -0.515 0.000 0.990 299 T CA 0.106 61.904 62.100 -0.504 0.000 0.897 299 T CB 0.998 69.341 68.868 -0.874 0.000 1.111 299 T HN 0.192 nan 8.240 nan 0.000 0.529 300 G N 2.015 110.555 108.800 -0.433 0.000 2.204 300 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.244 300 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.244 300 G C -0.360 174.217 174.900 -0.538 0.000 1.062 300 G CA -0.293 44.576 45.100 -0.385 0.000 0.798 300 G HN 0.739 nan 8.290 nan 0.000 0.496 301 H N 0.075 119.003 119.070 -0.237 0.000 2.472 301 H HA 0.397 4.952 4.556 -0.001 0.000 0.338 301 H C 0.362 175.718 175.328 0.047 0.000 1.133 301 H CA -0.374 55.582 56.048 -0.152 0.000 1.216 301 H CB 1.406 30.855 29.762 -0.521 0.000 1.497 301 H HN 0.256 nan 8.280 nan 0.000 0.500 302 K N 1.985 122.489 120.400 0.174 0.000 2.249 302 K HA 0.235 4.555 4.320 -0.001 0.000 0.280 302 K C -0.267 176.270 176.600 -0.106 0.000 1.033 302 K CA -0.691 55.625 56.287 0.047 0.000 0.946 302 K CB 1.330 33.844 32.500 0.022 0.000 1.005 302 K HN 0.165 nan 8.250 nan 0.000 0.469 303 L N 2.700 123.642 121.223 -0.468 0.000 2.307 303 L HA 0.127 4.467 4.340 -0.001 0.000 0.282 303 L C -0.685 175.871 176.870 -0.523 0.000 1.051 303 L CA -0.071 54.342 54.840 -0.711 0.000 0.804 303 L CB 1.218 42.440 42.059 -1.394 0.000 1.197 303 L HN 0.447 nan 8.230 nan 0.000 0.431 304 Q N 6.791 126.207 119.800 -0.640 0.000 2.360 304 Q HA 0.405 4.745 4.340 -0.001 0.000 0.254 304 Q C -2.327 173.337 176.000 -0.559 0.000 0.975 304 Q CA -1.888 53.509 55.803 -0.676 0.000 0.912 304 Q CB 1.070 29.028 28.738 -1.299 0.000 1.212 304 Q HN 0.466 nan 8.270 nan 0.000 0.452 305 P HA 0.293 nan 4.420 nan 0.000 0.277 305 P C -2.515 174.682 177.300 -0.172 0.000 1.271 305 P CA -1.668 61.174 63.100 -0.430 0.000 0.795 305 P CB -0.247 31.300 31.700 -0.255 0.000 1.101 306 P HA 0.057 nan 4.420 nan 0.000 0.267 306 P C 0.054 177.369 177.300 0.025 0.000 1.200 306 P CA 0.102 63.152 63.100 -0.083 0.000 0.772 306 P CB 0.153 31.716 31.700 -0.229 0.000 0.855 307 K N 2.035 122.249 120.400 -0.310 0.000 2.477 307 K HA 0.017 4.336 4.320 -0.001 0.000 0.275 307 K C 1.197 177.789 176.600 -0.013 0.000 1.054 307 K CA 1.429 57.527 56.287 -0.315 0.000 1.135 307 K CB -0.876 31.176 32.500 -0.747 0.000 0.854 307 K HN 0.805 nan 8.250 nan 0.000 0.484 308 G N 3.328 112.147 108.800 0.031 0.000 2.254 308 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.225 308 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.225 308 G C -0.504 174.379 174.900 -0.028 0.000 1.003 308 G CA -0.134 44.968 45.100 0.003 0.000 0.622 308 G HN 0.604 nan 8.290 nan 0.000 0.507 309 Y N 3.515 123.811 120.300 -0.006 0.000 2.465 309 Y HA 0.420 4.970 4.550 -0.001 0.000 0.331 309 Y C 1.511 177.411 175.900 0.001 0.000 1.102 309 Y CA 0.491 58.598 58.100 0.012 0.000 1.358 309 Y CB 0.664 39.139 38.460 0.024 0.000 1.213 309 Y HN 0.464 nan 8.280 nan 0.000 0.525 310 K N 1.859 122.310 120.400 0.086 0.000 2.318 310 K HA 0.170 4.490 4.320 -0.001 0.000 0.243 310 K C 0.770 177.415 176.600 0.074 0.000 1.047 310 K CA -0.269 56.051 56.287 0.055 0.000 0.937 310 K CB 0.490 32.999 32.500 0.016 0.000 1.225 310 K HN 0.746 nan 8.250 nan 0.000 0.506 311 E N 0.080 120.306 120.200 0.042 0.000 2.097 311 E HA -0.255 4.094 4.350 -0.001 0.000 0.196 311 E C 0.793 177.420 176.600 0.046 0.000 1.000 311 E CA 1.585 58.002 56.400 0.029 0.000 0.804 311 E CB -0.073 29.637 29.700 0.016 0.000 0.740 311 E HN 0.701 nan 8.360 nan 0.000 0.454 312 E N -0.254 119.987 120.200 0.069 0.000 2.812 312 E HA 0.040 4.390 4.350 -0.001 0.000 0.211 312 E C 0.822 177.494 176.600 0.120 0.000 0.986 312 E CA -0.125 56.330 56.400 0.091 0.000 1.119 312 E CB 0.536 30.279 29.700 0.070 0.000 1.046 312 E HN 0.335 nan 8.360 nan 0.000 0.474 313 E N 0.034 120.324 120.200 0.149 0.000 2.076 313 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 313 E C 0.266 177.013 176.600 0.246 0.000 0.979 313 E CA 0.074 56.579 56.400 0.176 0.000 0.807 313 E CB 0.193 29.995 29.700 0.169 0.000 0.761 313 E HN 0.088 nan 8.360 nan 0.000 0.454 314 F N 1.835 121.862 119.950 0.129 0.000 2.608 314 F HA 0.010 4.537 4.527 -0.001 0.000 0.380 314 F C -0.190 175.607 175.800 -0.005 0.000 1.083 314 F CA 0.608 58.581 58.000 -0.044 0.000 1.266 314 F CB 0.842 39.642 39.000 -0.334 0.000 1.076 314 F HN -0.142 nan 8.300 nan 0.000 0.574 315 S N 5.975 121.237 115.700 -0.730 0.000 2.677 315 S HA 0.187 4.657 4.470 -0.001 0.000 0.283 315 S C 0.299 174.496 174.600 -0.671 0.000 1.159 315 S CA -0.906 57.059 58.200 -0.392 0.000 1.001 315 S CB 0.163 63.288 63.200 -0.126 0.000 1.032 315 S HN 0.851 nan 8.310 nan 0.000 0.487 316 W N 3.188 124.329 121.300 -0.266 0.000 2.302 316 W HA -0.242 4.418 4.660 -0.001 0.000 0.320 316 W C 2.906 179.419 176.519 -0.012 0.000 1.241 316 W CA 2.283 59.611 57.345 -0.029 0.000 1.264 316 W CB -0.426 29.136 29.460 0.170 0.000 1.154 316 W HN 0.939 nan 8.180 nan 0.000 0.483 317 S N -0.379 115.462 115.700 0.236 0.000 2.353 317 S HA -0.354 4.116 4.470 -0.001 0.000 0.222 317 S C 1.772 176.429 174.600 0.095 0.000 1.035 317 S CA 1.653 59.943 58.200 0.150 0.000 1.025 317 S CB -0.938 62.320 63.200 0.098 0.000 0.902 317 S HN 0.296 nan 8.310 nan 0.000 0.440 318 Q N 0.295 120.114 119.800 0.033 0.000 2.084 318 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 318 Q C 1.903 177.940 176.000 0.061 0.000 0.978 318 Q CA 1.881 57.700 55.803 0.026 0.000 0.844 318 Q CB -0.978 27.762 28.738 0.004 0.000 0.898 318 Q HN 0.756 nan 8.270 nan 0.000 0.426 319 Y N -0.034 120.153 120.300 -0.189 0.000 2.181 319 Y HA -0.142 4.407 4.550 -0.001 0.000 0.288 319 Y C 1.687 177.625 175.900 0.063 0.000 1.146 319 Y CA 1.528 59.550 58.100 -0.131 0.000 1.164 319 Y CB -0.092 38.119 38.460 -0.415 0.000 0.982 319 Y HN 0.136 nan 8.280 nan 0.000 0.515 320 L N -0.528 120.817 121.223 0.204 0.000 2.141 320 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 320 L C 2.652 179.552 176.870 0.050 0.000 1.094 320 L CA 1.372 56.300 54.840 0.145 0.000 0.763 320 L CB -0.476 41.723 42.059 0.235 0.000 0.908 320 L HN 0.122 nan 8.230 nan 0.000 0.437 321 R N -0.208 120.323 120.500 0.052 0.000 2.066 321 R HA -0.131 4.209 4.340 -0.001 0.000 0.232 321 R C 2.505 178.808 176.300 0.006 0.000 1.131 321 R CA 1.718 57.836 56.100 0.030 0.000 0.955 321 R CB -0.046 30.277 30.300 0.038 0.000 0.851 321 R HN 0.198 nan 8.270 nan 0.000 0.432 322 S N -0.447 115.251 115.700 -0.003 0.000 2.356 322 S HA -0.143 4.327 4.470 -0.001 0.000 0.223 322 S C 1.907 176.473 174.600 -0.058 0.000 1.032 322 S CA 1.929 60.122 58.200 -0.012 0.000 1.005 322 S CB -0.263 62.952 63.200 0.026 0.000 0.867 322 S HN 0.676 nan 8.310 nan 0.000 0.449 323 T N -1.417 113.050 114.554 -0.145 0.000 3.067 323 T HA 0.156 4.506 4.350 -0.001 0.000 0.257 323 T C 0.514 175.172 174.700 -0.070 0.000 1.105 323 T CA -0.025 61.980 62.100 -0.158 0.000 1.104 323 T CB -0.077 68.589 68.868 -0.336 0.000 0.925 323 T HN 0.110 nan 8.240 nan 0.000 0.498 324 R N 0.575 121.052 120.500 -0.038 0.000 3.525 324 R HA -0.077 4.262 4.340 -0.001 0.000 0.276 324 R C 0.183 176.487 176.300 0.007 0.000 1.116 324 R CA 0.687 56.784 56.100 -0.005 0.000 0.745 324 R CB -2.834 27.464 30.300 -0.004 0.000 1.185 324 R HN 0.796 nan 8.270 nan 0.000 0.454 325 A N 0.247 123.076 122.820 0.014 0.000 2.269 325 A HA 0.618 4.937 4.320 -0.001 0.000 0.327 325 A C 0.102 177.733 177.584 0.078 0.000 1.112 325 A CA -0.426 51.640 52.037 0.047 0.000 0.865 325 A CB 1.086 20.123 19.000 0.060 0.000 1.227 325 A HN 0.246 nan 8.150 nan 0.000 0.498 326 Q N 0.404 120.252 119.800 0.080 0.000 2.293 326 Q HA 0.585 4.925 4.340 -0.001 0.000 0.261 326 Q C -0.404 175.650 176.000 0.090 0.000 0.960 326 Q CA -0.746 55.101 55.803 0.072 0.000 0.882 326 Q CB 1.523 30.289 28.738 0.047 0.000 1.275 326 Q HN 0.947 nan 8.270 nan 0.000 0.445 327 A N 2.751 125.601 122.820 0.050 0.000 2.440 327 A HA 0.525 4.844 4.320 -0.001 0.000 0.251 327 A C 0.047 177.647 177.584 0.027 0.000 1.089 327 A CA 0.200 52.229 52.037 -0.013 0.000 0.779 327 A CB 0.261 19.145 19.000 -0.194 0.000 1.022 327 A HN 0.880 nan 8.150 nan 0.000 0.492 328 A N 4.779 127.658 122.820 0.098 0.000 2.566 328 A HA 0.442 4.762 4.320 -0.001 0.000 0.245 328 A C -2.096 175.539 177.584 0.085 0.000 1.056 328 A CA -0.647 51.454 52.037 0.108 0.000 0.757 328 A CB -0.770 18.433 19.000 0.339 0.000 0.979 328 A HN 0.643 nan 8.150 nan 0.000 0.508 329 P HA 0.066 nan 4.420 nan 0.000 0.267 329 P C 0.463 177.763 177.300 0.001 0.000 1.200 329 P CA -0.013 63.056 63.100 -0.050 0.000 0.772 329 P CB 0.497 32.128 31.700 -0.114 0.000 0.855 330 K N 1.511 121.971 120.400 0.099 0.000 2.103 330 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 330 K C 1.880 178.604 176.600 0.207 0.000 1.048 330 K CA 1.932 58.331 56.287 0.187 0.000 0.930 330 K CB -0.602 31.976 32.500 0.129 0.000 0.716 330 K HN 0.704 nan 8.250 nan 0.000 0.444 331 H N 0.065 119.199 119.070 0.107 0.000 2.489 331 H HA -0.043 4.513 4.556 -0.001 0.000 0.295 331 H C 1.581 176.899 175.328 -0.016 0.000 1.082 331 H CA 1.037 57.117 56.048 0.053 0.000 1.295 331 H CB -0.510 29.257 29.762 0.010 0.000 1.380 331 H HN 0.087 nan 8.280 nan 0.000 0.548 332 L N -0.605 120.251 121.223 -0.611 0.000 2.191 332 L HA -0.045 4.294 4.340 -0.001 0.000 0.212 332 L C 0.197 176.788 176.870 -0.465 0.000 1.103 332 L CA 0.488 54.896 54.840 -0.721 0.000 0.769 332 L CB -0.380 40.797 42.059 -1.470 0.000 0.908 332 L HN 0.182 nan 8.230 nan 0.000 0.438 333 F N -0.408 119.486 119.950 -0.094 0.000 2.411 333 F HA 0.100 4.626 4.527 -0.001 0.000 0.355 333 F C 1.319 177.123 175.800 0.008 0.000 1.117 333 F CA -0.524 57.469 58.000 -0.011 0.000 1.139 333 F CB 0.922 39.901 39.000 -0.036 0.000 1.120 333 F HN -0.263 nan 8.300 nan 0.000 0.493 334 V N -0.154 119.847 119.914 0.146 0.000 2.490 334 V HA -0.120 3.999 4.120 -0.001 0.000 0.250 334 V C 0.836 177.003 176.094 0.121 0.000 1.061 334 V CA 1.444 63.816 62.300 0.121 0.000 1.064 334 V CB -0.425 31.453 31.823 0.092 0.000 0.670 334 V HN 0.605 nan 8.190 nan 0.000 0.461 335 S N 0.251 116.021 115.700 0.117 0.000 2.594 335 S HA 0.518 4.987 4.470 -0.001 0.000 0.322 335 S C 0.088 174.739 174.600 0.084 0.000 1.085 335 S CA -0.556 57.700 58.200 0.093 0.000 1.116 335 S CB 1.031 64.264 63.200 0.056 0.000 0.979 335 S HN 0.658 nan 8.310 nan 0.000 0.465 336 Q N 2.456 122.267 119.800 0.018 0.000 2.086 336 Q HA 0.290 4.629 4.340 -0.001 0.000 0.220 336 Q C 0.025 175.970 176.000 -0.091 0.000 0.792 336 Q CA -0.269 55.474 55.803 -0.101 0.000 1.062 336 Q CB 0.839 29.419 28.738 -0.263 0.000 1.198 336 Q HN 0.768 nan 8.270 nan 0.000 0.466 337 S N 0.033 115.798 115.700 0.107 0.000 3.635 337 S HA -0.215 4.255 4.470 -0.001 0.000 0.328 337 S C 0.217 174.883 174.600 0.111 0.000 1.135 337 S CA 1.094 59.383 58.200 0.148 0.000 0.942 337 S CB -1.664 61.667 63.200 0.220 0.000 0.930 337 S HN 0.666 nan 8.310 nan 0.000 0.512 338 H N 0.025 119.187 119.070 0.153 0.000 2.586 338 H HA 0.245 4.801 4.556 -0.001 0.000 0.273 338 H C 1.163 176.553 175.328 0.103 0.000 0.997 338 H CA 0.374 56.489 56.048 0.111 0.000 1.177 338 H CB 0.564 30.388 29.762 0.102 0.000 1.471 338 H HN 0.548 nan 8.280 nan 0.000 0.538 339 S N 1.382 117.208 115.700 0.211 0.000 2.651 339 S HA 0.366 4.836 4.470 -0.001 0.000 0.291 339 S C -2.654 172.035 174.600 0.149 0.000 1.141 339 S CA -1.738 56.559 58.200 0.163 0.000 1.027 339 S CB 1.929 65.216 63.200 0.145 0.000 1.043 339 S HN -0.038 nan 8.310 nan 0.000 0.530 340 P HA 0.354 nan 4.420 nan 0.000 0.271 340 P C -2.572 174.814 177.300 0.143 0.000 1.226 340 P CA -0.972 62.204 63.100 0.127 0.000 0.765 340 P CB -0.674 31.092 31.700 0.110 0.000 0.835 341 P HA 0.085 nan 4.420 nan 0.000 0.271 341 P C -2.191 175.225 177.300 0.194 0.000 1.233 341 P CA -0.756 62.454 63.100 0.183 0.000 0.795 341 P CB -1.152 30.655 31.700 0.178 0.000 0.936 342 P HA 0.112 nan 4.420 nan 0.000 0.276 342 P C -0.384 177.081 177.300 0.275 0.000 1.243 342 P CA 0.169 63.418 63.100 0.249 0.000 0.768 342 P CB 0.392 32.253 31.700 0.268 0.000 0.856 343 L N 2.796 124.182 121.223 0.272 0.000 2.499 343 L HA 0.160 4.500 4.340 -0.001 0.000 0.273 343 L C 1.740 178.744 176.870 0.222 0.000 1.195 343 L CA 1.192 56.207 54.840 0.291 0.000 0.882 343 L CB -0.486 41.786 42.059 0.355 0.000 1.133 343 L HN 0.852 nan 8.230 nan 0.000 0.483 344 G N 2.956 111.809 108.800 0.089 0.000 2.175 344 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.244 344 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.244 344 G C -0.044 174.494 174.900 -0.604 0.000 0.982 344 G CA -0.483 44.415 45.100 -0.337 0.000 0.641 344 G HN 0.424 nan 8.290 nan 0.000 0.527 345 F N 2.398 122.150 119.950 -0.330 0.000 2.293 345 F HA 0.544 5.070 4.527 -0.001 0.000 0.370 345 F C 0.511 176.156 175.800 -0.259 0.000 1.090 345 F CA -0.583 57.132 58.000 -0.476 0.000 1.133 345 F CB 1.274 39.770 39.000 -0.840 0.000 1.360 345 F HN -0.044 nan 8.300 nan 0.000 0.489 346 Q N 1.882 121.619 119.800 -0.105 0.000 2.257 346 Q HA 0.417 4.757 4.340 -0.001 0.000 0.262 346 Q C -0.242 175.742 176.000 -0.026 0.000 0.997 346 Q CA -1.024 54.760 55.803 -0.031 0.000 0.873 346 Q CB 2.937 31.654 28.738 -0.036 0.000 1.312 346 Q HN 0.255 nan 8.270 nan 0.000 0.450 347 V N 1.348 121.269 119.914 0.011 0.000 2.681 347 V HA 0.069 4.188 4.120 -0.001 0.000 0.306 347 V C 1.466 177.558 176.094 -0.004 0.000 1.077 347 V CA 2.050 64.357 62.300 0.012 0.000 1.224 347 V CB -0.094 31.739 31.823 0.017 0.000 0.879 347 V HN 1.124 nan 8.190 nan 0.000 0.494 348 G N 3.752 112.554 108.800 0.003 0.000 2.225 348 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.254 348 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.254 348 G C 0.192 175.097 174.900 0.007 0.000 0.988 348 G CA 0.242 45.348 45.100 0.010 0.000 0.625 348 G HN 0.557 nan 8.290 nan 0.000 0.527 349 M N 0.945 120.530 119.600 -0.026 0.000 2.243 349 M HA 0.365 4.845 4.480 -0.001 0.000 0.341 349 M C 0.620 176.914 176.300 -0.008 0.000 1.130 349 M CA 0.312 55.579 55.300 -0.055 0.000 1.162 349 M CB 0.631 33.139 32.600 -0.153 0.000 1.497 349 M HN -0.009 nan 8.290 nan 0.000 0.456 350 K N 3.509 123.912 120.400 0.005 0.000 2.166 350 K HA 0.868 5.188 4.320 -0.001 0.000 0.245 350 K C -0.761 175.833 176.600 -0.011 0.000 0.967 350 K CA -0.643 55.701 56.287 0.095 0.000 0.863 350 K CB 1.950 34.623 32.500 0.287 0.000 1.107 350 K HN 0.742 nan 8.250 nan 0.000 0.436 351 L N -2.627 118.657 121.223 0.102 0.000 2.933 351 L HA 0.506 4.846 4.340 -0.001 0.000 0.271 351 L C -1.172 175.853 176.870 0.258 0.000 1.071 351 L CA -1.201 53.696 54.840 0.094 0.000 0.938 351 L CB 1.656 43.866 42.059 0.252 0.000 1.534 351 L HN 0.429 nan 8.230 nan 0.000 0.396 352 E N 0.518 120.860 120.200 0.238 0.000 2.191 352 E HA 0.759 5.109 4.350 -0.001 0.000 0.278 352 E C -0.875 175.878 176.600 0.255 0.000 0.972 352 E CA -0.839 55.757 56.400 0.327 0.000 0.804 352 E CB 2.204 32.125 29.700 0.368 0.000 1.110 352 E HN 0.763 nan 8.360 nan 0.000 0.394 353 A N 2.236 125.239 122.820 0.304 0.000 2.449 353 A HA 0.457 4.776 4.320 -0.001 0.000 0.302 353 A C -0.635 177.232 177.584 0.470 0.000 1.048 353 A CA -0.735 51.498 52.037 0.327 0.000 0.708 353 A CB 1.252 20.327 19.000 0.125 0.000 1.274 353 A HN 0.388 nan 8.150 nan 0.000 0.410 354 V N 2.211 122.375 119.914 0.417 0.000 2.585 354 V HA 0.070 4.190 4.120 -0.001 0.000 0.296 354 V C 0.388 176.690 176.094 0.347 0.000 1.035 354 V CA 0.024 62.515 62.300 0.318 0.000 1.084 354 V CB 0.884 32.889 31.823 0.303 0.000 0.953 354 V HN 0.878 nan 8.190 nan 0.000 0.483 355 D N 4.291 124.690 120.400 -0.001 0.000 2.344 355 D HA 0.105 4.745 4.640 -0.001 0.000 0.253 355 D C 1.259 177.473 176.300 -0.144 0.000 1.255 355 D CA 0.050 53.889 54.000 -0.268 0.000 0.894 355 D CB 0.571 40.964 40.800 -0.679 0.000 1.067 355 D HN 0.425 nan 8.370 nan 0.000 0.492 356 R N 2.900 123.321 120.500 -0.132 0.000 2.148 356 R HA -0.050 4.289 4.340 -0.001 0.000 0.227 356 R C 1.900 178.084 176.300 -0.195 0.000 1.103 356 R CA 1.140 57.049 56.100 -0.318 0.000 0.983 356 R CB 0.057 29.959 30.300 -0.663 0.000 0.874 356 R HN 0.512 nan 8.270 nan 0.000 0.451 357 M N -0.169 119.365 119.600 -0.109 0.000 2.349 357 M HA -0.046 4.433 4.480 -0.001 0.000 0.266 357 M C 0.028 176.275 176.300 -0.087 0.000 1.076 357 M CA 1.099 56.360 55.300 -0.066 0.000 1.126 357 M CB 0.408 33.020 32.600 0.020 0.000 1.392 357 M HN -0.022 nan 8.290 nan 0.000 0.440 358 N N 0.380 118.994 118.700 -0.143 0.000 2.750 358 N HA 0.215 4.954 4.740 -0.001 0.000 0.253 358 N C -2.351 173.073 175.510 -0.143 0.000 1.408 358 N CA -0.723 52.236 53.050 -0.152 0.000 0.780 358 N CB 1.097 39.453 38.487 -0.220 0.000 1.191 358 N HN 0.026 nan 8.380 nan 0.000 0.511 359 P HA 0.017 nan 4.420 nan 0.000 0.249 359 P C 1.158 178.443 177.300 -0.025 0.000 1.229 359 P CA 0.383 63.445 63.100 -0.063 0.000 0.788 359 P CB 0.135 31.798 31.700 -0.061 0.000 1.072 360 S N -0.654 115.021 115.700 -0.042 0.000 2.469 360 S HA -0.047 4.422 4.470 -0.001 0.000 0.238 360 S C 0.882 175.473 174.600 -0.014 0.000 0.998 360 S CA 0.474 58.660 58.200 -0.022 0.000 0.957 360 S CB -1.015 62.164 63.200 -0.035 0.000 0.764 360 S HN 0.128 nan 8.310 nan 0.000 0.514 361 L N 2.011 123.203 121.223 -0.051 0.000 2.295 361 L HA 0.593 4.932 4.340 -0.001 0.000 0.285 361 L C -0.845 176.021 176.870 -0.007 0.000 1.035 361 L CA -0.832 53.967 54.840 -0.068 0.000 0.806 361 L CB 1.774 43.724 42.059 -0.182 0.000 1.214 361 L HN -0.040 nan 8.230 nan 0.000 0.426 362 V N 1.971 121.923 119.914 0.064 0.000 2.448 362 V HA 0.512 4.632 4.120 -0.001 0.000 0.295 362 V C -0.344 175.827 176.094 0.128 0.000 1.025 362 V CA -0.431 61.967 62.300 0.163 0.000 0.859 362 V CB 1.704 33.696 31.823 0.282 0.000 0.988 362 V HN 0.900 nan 8.190 nan 0.000 0.431 363 C N 3.269 122.688 119.300 0.198 0.000 2.898 363 C HA 0.581 5.041 4.460 -0.001 0.000 0.304 363 C C 0.097 175.221 174.990 0.223 0.000 1.237 363 C CA -1.065 58.035 59.018 0.135 0.000 1.529 363 C CB 1.717 29.485 27.740 0.047 0.000 2.021 363 C HN 0.586 nan 8.230 nan 0.000 0.474 364 V N 2.553 122.473 119.914 0.010 0.000 2.493 364 V HA 0.428 4.547 4.120 -0.001 0.000 0.292 364 V C 0.667 176.863 176.094 0.169 0.000 1.016 364 V CA 0.927 63.227 62.300 -0.001 0.000 1.097 364 V CB 0.025 31.451 31.823 -0.663 0.000 0.947 364 V HN 1.118 nan 8.190 nan 0.000 0.479 365 A N 4.756 127.727 122.820 0.251 0.000 2.527 365 A HA 0.923 5.243 4.320 -0.001 0.000 0.293 365 A C -0.487 177.174 177.584 0.127 0.000 1.117 365 A CA -0.579 51.464 52.037 0.010 0.000 0.723 365 A CB 2.170 20.992 19.000 -0.298 0.000 1.313 365 A HN 0.649 nan 8.150 nan 0.000 0.411 366 S N -0.759 114.964 115.700 0.037 0.000 2.570 366 S HA 0.564 5.033 4.470 -0.001 0.000 0.286 366 S C -0.818 173.796 174.600 0.023 0.000 1.099 366 S CA -0.507 57.747 58.200 0.091 0.000 0.913 366 S CB 1.787 65.084 63.200 0.163 0.000 1.085 366 S HN 0.766 nan 8.310 nan 0.000 0.480 367 V N 2.979 122.906 119.914 0.021 0.000 2.427 367 V HA 0.237 4.357 4.120 -0.001 0.000 0.268 367 V C 1.327 177.429 176.094 0.013 0.000 1.046 367 V CA 0.119 62.426 62.300 0.011 0.000 0.970 367 V CB 0.274 32.084 31.823 -0.022 0.000 1.001 367 V HN 1.152 nan 8.190 nan 0.000 0.476 368 T N -0.819 113.726 114.554 -0.015 0.000 3.044 368 T HA 0.241 4.591 4.350 -0.001 0.000 0.260 368 T C 0.124 174.830 174.700 0.009 0.000 1.019 368 T CA -0.090 61.997 62.100 -0.021 0.000 0.921 368 T CB 0.331 69.154 68.868 -0.074 0.000 1.053 368 T HN 0.561 nan 8.240 nan 0.000 0.533 369 D N 0.001 120.413 120.400 0.019 0.000 2.706 369 D HA 0.483 5.123 4.640 -0.001 0.000 0.225 369 D C -1.857 174.591 176.300 0.247 0.000 1.241 369 D CA -0.405 53.691 54.000 0.159 0.000 0.784 369 D CB 2.526 43.437 40.800 0.186 0.000 1.521 369 D HN 0.010 nan 8.370 nan 0.000 0.461 370 V N 2.233 122.394 119.914 0.413 0.000 2.612 370 V HA 0.547 4.666 4.120 -0.001 0.000 0.301 370 V C -0.620 175.779 176.094 0.508 0.000 1.059 370 V CA -0.693 61.873 62.300 0.443 0.000 0.886 370 V CB 1.941 33.939 31.823 0.291 0.000 1.007 370 V HN 0.432 nan 8.190 nan 0.000 0.426 371 V N 3.965 124.209 119.914 0.550 0.000 2.524 371 V HA 0.489 4.608 4.120 -0.001 0.000 0.297 371 V C 0.262 176.516 176.094 0.268 0.000 1.035 371 V CA -0.455 62.087 62.300 0.403 0.000 0.867 371 V CB 1.183 33.215 31.823 0.348 0.000 1.004 371 V HN 0.999 nan 8.190 nan 0.000 0.426 372 D N 3.312 123.849 120.400 0.228 0.000 3.927 372 D HA -0.301 4.339 4.640 -0.001 0.000 0.142 372 D C 1.694 178.100 176.300 0.177 0.000 0.830 372 D CA 2.279 56.386 54.000 0.178 0.000 1.091 372 D CB -0.745 40.139 40.800 0.139 0.000 0.495 372 D HN 0.841 nan 8.370 nan 0.000 0.489 373 S N 0.995 116.779 115.700 0.141 0.000 2.558 373 S HA 0.130 4.599 4.470 -0.001 0.000 0.217 373 S C 0.921 175.594 174.600 0.122 0.000 0.975 373 S CA 0.273 58.550 58.200 0.129 0.000 0.912 373 S CB 0.493 63.748 63.200 0.091 0.000 0.776 373 S HN 0.275 nan 8.310 nan 0.000 0.526 374 R N 0.370 120.960 120.500 0.150 0.000 2.828 374 R HA 0.692 5.032 4.340 -0.001 0.000 0.264 374 R C -1.171 175.327 176.300 0.331 0.000 1.022 374 R CA -0.836 55.334 56.100 0.116 0.000 1.021 374 R CB 1.190 31.568 30.300 0.130 0.000 1.163 374 R HN 0.437 nan 8.270 nan 0.000 0.494 375 F N -0.914 119.185 119.950 0.249 0.000 2.599 375 F HA 0.508 5.035 4.527 -0.001 0.000 0.311 375 F C -1.266 174.402 175.800 -0.221 0.000 1.076 375 F CA -1.580 56.478 58.000 0.097 0.000 0.937 375 F CB 0.789 39.755 39.000 -0.055 0.000 1.282 375 F HN 0.179 nan 8.300 nan 0.000 0.460 376 L N 3.202 124.143 121.223 -0.470 0.000 2.265 376 L HA 0.618 4.957 4.340 -0.001 0.000 0.288 376 L C -0.845 175.825 176.870 -0.333 0.000 1.058 376 L CA -0.468 53.871 54.840 -0.835 0.000 0.809 376 L CB 1.110 42.426 42.059 -1.238 0.000 1.179 376 L HN 0.611 nan 8.230 nan 0.000 0.429 377 V N 5.360 125.021 119.914 -0.423 0.000 2.461 377 V HA 0.279 4.399 4.120 -0.001 0.000 0.275 377 V C -0.520 175.255 176.094 -0.532 0.000 1.047 377 V CA -0.440 61.577 62.300 -0.471 0.000 0.955 377 V CB 0.826 32.177 31.823 -0.788 0.000 0.988 377 V HN 0.849 nan 8.190 nan 0.000 0.471 378 H N 4.457 123.228 119.070 -0.498 0.000 2.679 378 H HA 0.557 5.113 4.556 -0.001 0.000 0.360 378 H C -1.306 173.796 175.328 -0.377 0.000 1.105 378 H CA -0.999 54.852 56.048 -0.329 0.000 1.196 378 H CB 1.296 30.989 29.762 -0.116 0.000 1.636 378 H HN 0.432 nan 8.280 nan 0.000 0.531 379 F N 3.084 122.653 119.950 -0.635 0.000 2.413 379 F HA 0.176 4.703 4.527 -0.000 0.000 0.359 379 F C 0.219 175.833 175.800 -0.310 0.000 1.122 379 F CA -0.644 57.140 58.000 -0.360 0.000 1.160 379 F CB 0.308 39.123 39.000 -0.307 0.000 1.146 379 F HN 0.550 nan 8.300 nan 0.000 0.514 380 D N 3.438 123.894 120.400 0.093 0.000 2.531 380 D HA -0.052 4.588 4.640 -0.001 0.000 0.239 380 D C 0.688 177.135 176.300 0.246 0.000 1.144 380 D CA 0.882 55.017 54.000 0.224 0.000 0.869 380 D CB 0.005 40.973 40.800 0.281 0.000 1.160 380 D HN 0.688 nan 8.370 nan 0.000 0.484 381 N N -0.278 118.561 118.700 0.233 0.000 2.965 381 N HA -0.203 4.536 4.740 -0.001 0.000 0.232 381 N C -0.690 174.786 175.510 -0.056 0.000 0.913 381 N CA 0.441 53.531 53.050 0.068 0.000 0.981 381 N CB -0.797 37.645 38.487 -0.075 0.000 1.077 381 N HN 0.439 nan 8.380 nan 0.000 0.589 382 W N 2.005 123.382 121.300 0.128 0.000 2.485 382 W HA 0.334 4.993 4.660 -0.001 0.000 0.364 382 W C 0.713 177.412 176.519 0.299 0.000 1.171 382 W CA -0.365 57.082 57.345 0.170 0.000 1.304 382 W CB 0.259 29.795 29.460 0.127 0.000 1.335 382 W HN -0.007 nan 8.180 nan 0.000 0.643 383 D N -0.426 120.317 120.400 0.572 0.000 2.393 383 D HA -0.068 4.571 4.640 -0.001 0.000 0.246 383 D C 0.806 177.413 176.300 0.511 0.000 1.275 383 D CA 0.006 54.276 54.000 0.450 0.000 0.979 383 D CB 0.264 41.249 40.800 0.308 0.000 1.101 383 D HN 0.471 nan 8.370 nan 0.000 0.505 384 D N -1.978 118.644 120.400 0.370 0.000 2.340 384 D HA -0.116 4.523 4.640 -0.001 0.000 0.220 384 D C 1.433 177.834 176.300 0.169 0.000 1.039 384 D CA 0.815 55.012 54.000 0.328 0.000 0.866 384 D CB -0.823 40.113 40.800 0.227 0.000 0.913 384 D HN 0.474 nan 8.370 nan 0.000 0.523 385 T N -2.151 112.412 114.554 0.016 0.000 2.929 385 T HA -0.199 4.151 4.350 -0.001 0.000 0.271 385 T C 1.414 175.899 174.700 -0.358 0.000 1.085 385 T CA 0.783 62.699 62.100 -0.307 0.000 1.125 385 T CB -0.812 67.766 68.868 -0.483 0.000 0.874 385 T HN 0.221 nan 8.240 nan 0.000 0.494 386 Y N 1.093 121.458 120.300 0.108 0.000 2.482 386 Y HA 0.362 4.912 4.550 -0.001 0.000 0.270 386 Y C 0.634 176.732 175.900 0.331 0.000 1.152 386 Y CA -1.349 56.835 58.100 0.141 0.000 1.292 386 Y CB -0.336 38.111 38.460 -0.022 0.000 1.070 386 Y HN 0.170 nan 8.280 nan 0.000 0.528 387 D N 0.674 121.259 120.400 0.310 0.000 2.423 387 D HA 0.105 4.744 4.640 -0.001 0.000 0.238 387 D C -0.576 175.815 176.300 0.152 0.000 1.142 387 D CA 0.700 54.769 54.000 0.116 0.000 0.884 387 D CB 0.252 41.083 40.800 0.053 0.000 1.199 387 D HN 0.280 nan 8.370 nan 0.000 0.438 388 Y N -1.757 118.512 120.300 -0.052 0.000 2.544 388 Y HA 0.565 5.114 4.550 -0.001 0.000 0.342 388 Y C -1.333 174.475 175.900 -0.153 0.000 1.062 388 Y CA -1.646 56.426 58.100 -0.047 0.000 1.023 388 Y CB 0.427 38.887 38.460 -0.000 0.000 1.308 388 Y HN 0.273 nan 8.280 nan 0.000 0.457 389 W N 2.352 123.702 121.300 0.084 0.000 2.313 389 W HA 0.596 5.255 4.660 -0.001 0.000 0.328 389 W C -0.071 176.386 176.519 -0.104 0.000 1.197 389 W CA 0.280 57.589 57.345 -0.059 0.000 1.235 389 W CB 1.544 30.977 29.460 -0.047 0.000 1.158 389 W HN 1.042 nan 8.180 nan 0.000 0.578 390 C N 0.497 119.698 119.300 -0.165 0.000 3.272 390 C HA 0.702 5.162 4.460 -0.001 0.000 0.363 390 C C -0.775 173.762 174.990 -0.756 0.000 1.514 390 C CA -0.981 57.849 59.018 -0.314 0.000 1.185 390 C CB 1.047 28.708 27.740 -0.132 0.000 1.716 390 C HN 0.689 nan 8.230 nan 0.000 0.440 391 D N -0.594 119.502 120.400 -0.505 0.000 2.449 391 D HA 0.650 5.290 4.640 -0.001 0.000 0.250 391 D C -2.379 173.759 176.300 -0.270 0.000 1.050 391 D CA -1.922 51.823 54.000 -0.426 0.000 1.024 391 D CB 0.546 41.263 40.800 -0.140 0.000 1.218 391 D HN 0.259 nan 8.370 nan 0.000 0.566 392 P HA -0.081 nan 4.420 nan 0.000 0.221 392 P C 0.912 178.250 177.300 0.063 0.000 1.145 392 P CA 1.493 64.554 63.100 -0.065 0.000 0.795 392 P CB 0.017 31.775 31.700 0.097 0.000 0.775 393 S N -2.585 113.135 115.700 0.034 0.000 2.631 393 S HA 0.085 4.555 4.470 -0.001 0.000 0.217 393 S C 0.946 175.521 174.600 -0.041 0.000 0.958 393 S CA -0.384 57.836 58.200 0.033 0.000 0.920 393 S CB -0.983 62.239 63.200 0.037 0.000 0.776 393 S HN 0.002 nan 8.310 nan 0.000 0.517 394 S N 3.829 119.502 115.700 -0.045 0.000 2.575 394 S HA 0.116 4.586 4.470 -0.001 0.000 0.295 394 S C -1.087 173.376 174.600 -0.229 0.000 1.267 394 S CA -0.888 57.262 58.200 -0.083 0.000 1.074 394 S CB 0.637 63.858 63.200 0.036 0.000 0.829 394 S HN 0.353 nan 8.310 nan 0.000 0.497 395 P HA -0.007 nan 4.420 nan 0.000 0.242 395 P C 0.008 176.818 177.300 -0.817 0.000 1.197 395 P CA 0.783 63.424 63.100 -0.765 0.000 0.765 395 P CB -0.109 30.869 31.700 -1.202 0.000 0.936 396 Y N 0.451 120.629 120.300 -0.204 0.000 2.457 396 Y HA 0.260 4.809 4.550 -0.001 0.000 0.263 396 Y C 1.612 177.406 175.900 -0.177 0.000 1.164 396 Y CA -0.619 57.397 58.100 -0.139 0.000 1.274 396 Y CB -0.138 38.301 38.460 -0.035 0.000 1.097 396 Y HN -0.032 nan 8.280 nan 0.000 0.523 397 I N -2.458 117.986 120.570 -0.211 0.000 2.693 397 I HA 0.619 4.789 4.170 -0.001 0.000 0.303 397 I C -0.718 175.039 176.117 -0.600 0.000 1.025 397 I CA -0.824 60.400 61.300 -0.128 0.000 1.086 397 I CB 2.372 40.565 38.000 0.321 0.000 1.268 397 I HN -0.127 nan 8.210 nan 0.000 0.440 398 H N 1.632 120.587 119.070 -0.191 0.000 3.012 398 H HA 0.436 4.991 4.556 -0.001 0.000 0.367 398 H C -2.795 172.035 175.328 -0.829 0.000 1.211 398 H CA -1.627 53.983 56.048 -0.731 0.000 1.139 398 H CB 2.254 31.479 29.762 -0.895 0.000 1.838 398 H HN 0.387 nan 8.280 nan 0.000 0.550 399 P HA -0.033 nan 4.420 nan 0.000 0.269 399 P C 0.121 177.259 177.300 -0.270 0.000 1.215 399 P CA -0.352 62.373 63.100 -0.625 0.000 0.780 399 P CB 0.611 32.011 31.700 -0.499 0.000 0.898 400 V N 2.679 122.360 119.914 -0.388 0.000 2.678 400 V HA 0.056 4.176 4.120 -0.001 0.000 0.304 400 V C 1.777 177.640 176.094 -0.384 0.000 1.086 400 V CA 2.425 64.279 62.300 -0.743 0.000 1.246 400 V CB -0.910 30.232 31.823 -1.134 0.000 0.861 400 V HN 1.073 nan 8.190 nan 0.000 0.491 401 G N 4.131 112.819 108.800 -0.186 0.000 2.195 401 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.246 401 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.246 401 G C 0.516 175.471 174.900 0.091 0.000 0.984 401 G CA 0.665 45.784 45.100 0.032 0.000 0.633 401 G HN 0.955 nan 8.290 nan 0.000 0.525 402 W N 0.560 121.814 121.300 -0.077 0.000 2.355 402 W HA -0.066 4.593 4.660 -0.000 0.000 0.309 402 W C 2.548 179.013 176.519 -0.089 0.000 1.206 402 W CA 2.585 59.861 57.345 -0.114 0.000 1.284 402 W CB -0.594 28.757 29.460 -0.181 0.000 1.145 402 W HN 0.332 nan 8.180 nan 0.000 0.502 403 C N -0.215 119.185 119.300 0.167 0.000 2.429 403 C HA -0.225 4.234 4.460 -0.001 0.000 0.277 403 C C 2.713 177.628 174.990 -0.125 0.000 1.262 403 C CA 1.691 60.696 59.018 -0.022 0.000 1.733 403 C CB -1.369 26.479 27.740 0.180 0.000 2.010 403 C HN 0.513 nan 8.230 nan 0.000 0.483 404 Q N 0.670 120.462 119.800 -0.013 0.000 2.079 404 Q HA -0.193 4.147 4.340 -0.001 0.000 0.200 404 Q C 2.387 178.327 176.000 -0.100 0.000 0.974 404 Q CA 1.338 57.130 55.803 -0.019 0.000 0.840 404 Q CB -0.175 28.598 28.738 0.059 0.000 0.898 404 Q HN 0.624 nan 8.270 nan 0.000 0.430 405 K N -0.090 120.221 120.400 -0.148 0.000 2.032 405 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 405 K C 1.953 178.380 176.600 -0.289 0.000 1.048 405 K CA 1.472 57.640 56.287 -0.197 0.000 0.927 405 K CB 0.097 32.470 32.500 -0.212 0.000 0.712 405 K HN 0.253 nan 8.250 nan 0.000 0.441 406 Q N -0.897 118.612 119.800 -0.484 0.000 2.436 406 Q HA -0.018 4.322 4.340 -0.001 0.000 0.209 406 Q C 0.846 176.655 176.000 -0.319 0.000 0.965 406 Q CA 1.051 56.538 55.803 -0.527 0.000 0.910 406 Q CB 0.475 28.619 28.738 -0.989 0.000 0.980 406 Q HN 0.656 nan 8.270 nan 0.000 0.491 407 G N 1.818 110.479 108.800 -0.232 0.000 2.225 407 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.264 407 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.264 407 G C -0.280 174.542 174.900 -0.130 0.000 1.060 407 G CA 0.241 45.256 45.100 -0.143 0.000 0.833 407 G HN 0.208 nan 8.290 nan 0.000 0.498 408 K N 0.528 120.836 120.400 -0.153 0.000 2.203 408 K HA 0.531 4.850 4.320 -0.001 0.000 0.251 408 K C -2.487 174.095 176.600 -0.029 0.000 0.944 408 K CA -2.029 54.200 56.287 -0.097 0.000 0.829 408 K CB 2.398 34.817 32.500 -0.135 0.000 1.125 408 K HN 0.034 nan 8.250 nan 0.000 0.430 409 P HA 0.059 nan 4.420 nan 0.000 0.276 409 P C -0.919 176.393 177.300 0.021 0.000 1.243 409 P CA -0.517 62.583 63.100 -0.000 0.000 0.768 409 P CB 0.473 32.167 31.700 -0.010 0.000 0.856 410 L N 4.138 125.368 121.223 0.012 0.000 2.276 410 L HA 0.319 4.658 4.340 -0.001 0.000 0.286 410 L C 0.010 176.811 176.870 -0.115 0.000 1.061 410 L CA 0.293 55.129 54.840 -0.007 0.000 0.807 410 L CB 0.685 42.755 42.059 0.018 0.000 1.177 410 L HN 0.265 nan 8.230 nan 0.000 0.429 411 T N 7.849 122.329 114.554 -0.124 0.000 2.737 411 T HA 0.336 4.686 4.350 -0.001 0.000 0.296 411 T C -2.355 172.139 174.700 -0.344 0.000 0.922 411 T CA -0.692 61.301 62.100 -0.178 0.000 1.079 411 T CB 0.493 69.277 68.868 -0.140 0.000 0.892 411 T HN 0.522 nan 8.240 nan 0.000 0.514 412 P HA 0.385 nan 4.420 nan 0.000 0.279 412 P C -2.804 174.224 177.300 -0.453 0.000 1.276 412 P CA -2.193 60.375 63.100 -0.887 0.000 0.801 412 P CB -0.315 30.848 31.700 -0.895 0.000 1.127 413 P HA 0.012 nan 4.420 nan 0.000 0.266 413 P C 0.108 177.377 177.300 -0.053 0.000 1.193 413 P CA 0.356 63.391 63.100 -0.107 0.000 0.770 413 P CB 0.076 31.743 31.700 -0.054 0.000 0.836 414 Q N 2.600 122.250 119.800 -0.249 0.000 2.283 414 Q HA -0.129 4.211 4.340 -0.001 0.000 0.301 414 Q C 0.120 175.950 176.000 -0.283 0.000 1.063 414 Q CA 0.702 56.160 55.803 -0.576 0.000 0.952 414 Q CB -0.253 27.550 28.738 -1.557 0.000 1.166 414 Q HN 0.497 nan 8.270 nan 0.000 0.381 415 D N 1.975 122.261 120.400 -0.189 0.000 2.983 415 D HA -0.282 4.358 4.640 -0.001 0.000 0.225 415 D C -0.826 175.459 176.300 -0.025 0.000 1.174 415 D CA 0.790 54.725 54.000 -0.108 0.000 0.831 415 D CB -1.237 39.477 40.800 -0.145 0.000 1.104 415 D HN 0.585 nan 8.370 nan 0.000 0.421 416 Y N 1.871 122.119 120.300 -0.086 0.000 2.620 416 Y HA 0.158 4.708 4.550 -0.001 0.000 0.330 416 Y C -1.670 174.228 175.900 -0.004 0.000 1.186 416 Y CA -1.054 57.033 58.100 -0.023 0.000 1.467 416 Y CB 0.625 39.073 38.460 -0.021 0.000 1.262 416 Y HN -0.092 nan 8.280 nan 0.000 0.550 417 P HA -0.006 nan 4.420 nan 0.000 0.267 417 P C -0.538 176.665 177.300 -0.161 0.000 1.209 417 P CA 0.329 63.260 63.100 -0.282 0.000 0.763 417 P CB 0.637 32.148 31.700 -0.314 0.000 0.816 418 D N 1.908 122.291 120.400 -0.028 0.000 2.760 418 D HA -0.092 4.548 4.640 -0.001 0.000 0.244 418 D C -2.061 174.324 176.300 0.141 0.000 1.123 418 D CA 0.002 54.026 54.000 0.040 0.000 0.719 418 D CB -1.009 39.803 40.800 0.020 0.000 1.045 418 D HN 0.268 nan 8.370 nan 0.000 0.426 419 P HA 0.183 nan 4.420 nan 0.000 0.271 419 P C 0.211 177.590 177.300 0.132 0.000 1.216 419 P CA 0.330 63.555 63.100 0.208 0.000 0.776 419 P CB 0.580 32.344 31.700 0.107 0.000 0.881 420 D N 0.349 120.832 120.400 0.138 0.000 3.076 420 D HA -0.133 4.507 4.640 -0.001 0.000 0.218 420 D C 0.294 176.644 176.300 0.084 0.000 1.156 420 D CA 0.658 54.712 54.000 0.088 0.000 0.921 420 D CB -1.750 39.072 40.800 0.036 0.000 1.113 420 D HN 0.462 nan 8.370 nan 0.000 0.418 421 N N -0.191 118.576 118.700 0.112 0.000 2.268 421 N HA 0.032 4.772 4.740 -0.001 0.000 0.204 421 N C 0.228 175.798 175.510 0.100 0.000 1.124 421 N CA -0.196 52.907 53.050 0.089 0.000 0.838 421 N CB 0.022 38.553 38.487 0.072 0.000 0.994 421 N HN 0.265 nan 8.380 nan 0.000 0.489 422 F N 1.693 121.627 119.950 -0.027 0.000 2.608 422 F HA 0.022 4.548 4.527 -0.001 0.000 0.380 422 F C 0.381 176.071 175.800 -0.183 0.000 1.083 422 F CA -0.187 57.695 58.000 -0.197 0.000 1.266 422 F CB 0.481 39.194 39.000 -0.478 0.000 1.076 422 F HN -0.024 nan 8.300 nan 0.000 0.574 423 C N 7.680 126.417 119.300 -0.938 0.000 2.446 423 C HA 0.281 4.740 4.460 -0.001 0.000 0.329 423 C C 0.885 175.430 174.990 -0.741 0.000 1.166 423 C CA -1.135 57.571 59.018 -0.520 0.000 1.341 423 C CB -0.491 27.112 27.740 -0.229 0.000 1.970 423 C HN 1.142 nan 8.230 nan 0.000 0.452 424 W N 1.952 123.073 121.300 -0.300 0.000 2.335 424 W HA -0.093 4.567 4.660 -0.001 0.000 0.311 424 W C 2.301 178.798 176.519 -0.038 0.000 1.213 424 W CA 1.949 59.252 57.345 -0.070 0.000 1.274 424 W CB 0.055 29.573 29.460 0.097 0.000 1.148 424 W HN 0.832 nan 8.180 nan 0.000 0.498 425 E N 0.581 120.906 120.200 0.209 0.000 2.070 425 E HA -0.339 4.011 4.350 -0.001 0.000 0.197 425 E C 2.085 178.731 176.600 0.076 0.000 1.004 425 E CA 1.930 58.403 56.400 0.121 0.000 0.805 425 E CB -0.208 29.534 29.700 0.070 0.000 0.744 425 E HN 0.249 nan 8.360 nan 0.000 0.451 426 K N -0.530 119.878 120.400 0.012 0.000 2.031 426 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 426 K C 2.232 178.869 176.600 0.062 0.000 1.049 426 K CA 1.184 57.477 56.287 0.010 0.000 0.939 426 K CB -0.393 32.089 32.500 -0.030 0.000 0.717 426 K HN 0.076 nan 8.250 nan 0.000 0.438 427 Y N 1.178 121.386 120.300 -0.154 0.000 2.128 427 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 427 Y C 1.810 177.771 175.900 0.101 0.000 1.154 427 Y CA 1.368 59.432 58.100 -0.060 0.000 1.149 427 Y CB -0.313 37.983 38.460 -0.274 0.000 0.976 427 Y HN 0.068 nan 8.280 nan 0.000 0.505 428 L N 0.677 122.010 121.223 0.184 0.000 2.046 428 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 428 L C 2.535 179.413 176.870 0.014 0.000 1.077 428 L CA 2.287 57.193 54.840 0.111 0.000 0.747 428 L CB -1.361 40.808 42.059 0.183 0.000 0.896 428 L HN 0.455 nan 8.230 nan 0.000 0.432 429 E N -0.023 120.194 120.200 0.028 0.000 2.031 429 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 429 E C 1.923 178.515 176.600 -0.014 0.000 0.994 429 E CA 1.472 57.877 56.400 0.009 0.000 0.800 429 E CB -0.211 29.502 29.700 0.021 0.000 0.752 429 E HN 0.676 nan 8.360 nan 0.000 0.447 430 E N 0.078 120.267 120.200 -0.019 0.000 2.338 430 E HA -0.137 4.213 4.350 -0.001 0.000 0.197 430 E C 1.452 178.007 176.600 -0.076 0.000 1.007 430 E CA 1.561 57.945 56.400 -0.027 0.000 0.849 430 E CB -0.162 29.550 29.700 0.020 0.000 0.774 430 E HN 0.347 nan 8.360 nan 0.000 0.506 431 T N -3.387 111.077 114.554 -0.150 0.000 3.092 431 T HA 0.364 4.714 4.350 -0.001 0.000 0.258 431 T C 1.335 175.982 174.700 -0.088 0.000 1.031 431 T CA 0.146 62.146 62.100 -0.167 0.000 0.925 431 T CB 0.483 69.134 68.868 -0.361 0.000 1.036 431 T HN 0.309 nan 8.240 nan 0.000 0.544 432 G N 1.272 110.038 108.800 -0.057 0.000 2.321 432 G HA2 0.020 3.979 3.960 -0.001 0.000 0.287 432 G HA3 0.020 3.979 3.960 -0.001 0.000 0.287 432 G C 0.194 175.079 174.900 -0.024 0.000 1.018 432 G CA 0.081 45.163 45.100 -0.030 0.000 0.855 432 G HN 1.234 nan 8.290 nan 0.000 0.507 433 A N -0.835 121.970 122.820 -0.025 0.000 2.354 433 A HA 0.935 5.254 4.320 -0.001 0.000 0.321 433 A C 0.272 177.858 177.584 0.003 0.000 1.125 433 A CA 0.247 52.279 52.037 -0.008 0.000 0.799 433 A CB 1.593 20.594 19.000 0.002 0.000 1.293 433 A HN 0.915 nan 8.150 nan 0.000 0.452 434 S N 0.067 115.760 115.700 -0.012 0.000 2.578 434 S HA 0.694 5.164 4.470 -0.001 0.000 0.301 434 S C 0.220 174.780 174.600 -0.066 0.000 1.091 434 S CA -0.172 58.007 58.200 -0.034 0.000 1.032 434 S CB 1.680 64.852 63.200 -0.048 0.000 1.064 434 S HN 1.321 nan 8.310 nan 0.000 0.508 435 A N 1.746 124.501 122.820 -0.108 0.000 2.425 435 A HA 0.485 4.805 4.320 -0.001 0.000 0.249 435 A C 0.150 177.602 177.584 -0.221 0.000 1.084 435 A CA -0.472 51.455 52.037 -0.184 0.000 0.781 435 A CB -0.071 18.783 19.000 -0.244 0.000 1.019 435 A HN 0.675 nan 8.150 nan 0.000 0.490 436 V N 4.900 124.656 119.914 -0.264 0.000 2.584 436 V HA 0.051 4.170 4.120 -0.001 0.000 0.303 436 V C -1.717 174.130 176.094 -0.412 0.000 1.035 436 V CA -0.517 61.494 62.300 -0.481 0.000 1.172 436 V CB -0.068 31.305 31.823 -0.751 0.000 0.896 436 V HN 0.818 nan 8.190 nan 0.000 0.486 437 P HA 0.060 nan 4.420 nan 0.000 0.265 437 P C 1.045 178.026 177.300 -0.531 0.000 1.193 437 P CA 0.181 62.909 63.100 -0.620 0.000 0.765 437 P CB 0.417 31.513 31.700 -1.008 0.000 0.823 438 T N 2.020 116.440 114.554 -0.224 0.000 2.737 438 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 438 T C 1.444 176.180 174.700 0.060 0.000 1.040 438 T CA 1.472 63.563 62.100 -0.014 0.000 1.142 438 T CB -0.522 68.346 68.868 -0.001 0.000 0.861 438 T HN 0.644 nan 8.240 nan 0.000 0.456 439 W N 1.598 122.955 121.300 0.096 0.000 2.468 439 W HA 0.184 4.844 4.660 -0.001 0.000 0.262 439 W C 1.958 178.530 176.519 0.089 0.000 1.241 439 W CA 0.452 57.846 57.345 0.083 0.000 1.232 439 W CB -0.766 28.717 29.460 0.039 0.000 1.124 439 W HN 0.247 nan 8.180 nan 0.000 0.597 440 A N 0.671 123.192 122.820 -0.497 0.000 2.067 440 A HA 0.095 4.415 4.320 -0.001 0.000 0.217 440 A C 0.444 177.980 177.584 -0.079 0.000 1.156 440 A CA 0.173 51.882 52.037 -0.546 0.000 0.683 440 A CB -0.948 17.236 19.000 -1.361 0.000 0.808 440 A HN 0.159 nan 8.150 nan 0.000 0.455 441 F N 1.078 121.032 119.950 0.008 0.000 2.412 441 F HA 0.371 4.898 4.527 -0.000 0.000 0.348 441 F C 0.669 176.554 175.800 0.142 0.000 1.102 441 F CA -0.017 58.072 58.000 0.147 0.000 1.196 441 F CB 0.973 40.010 39.000 0.062 0.000 1.144 441 F HN -0.105 nan 8.300 nan 0.000 0.541 442 K N 2.297 122.870 120.400 0.289 0.000 2.267 442 K HA 0.550 4.869 4.320 -0.001 0.000 0.246 442 K C -1.081 175.613 176.600 0.156 0.000 0.954 442 K CA -0.887 55.522 56.287 0.203 0.000 0.824 442 K CB 2.444 35.044 32.500 0.167 0.000 1.167 442 K HN 0.263 nan 8.250 nan 0.000 0.431 443 V N 2.457 122.449 119.914 0.129 0.000 2.432 443 V HA 0.259 4.378 4.120 -0.001 0.000 0.271 443 V C 0.672 176.819 176.094 0.088 0.000 1.046 443 V CA -0.610 61.750 62.300 0.100 0.000 0.945 443 V CB 0.863 32.750 31.823 0.105 0.000 0.992 443 V HN 0.555 nan 8.190 nan 0.000 0.471 444 R N 6.181 126.720 120.500 0.064 0.000 2.308 444 R HA 0.374 4.714 4.340 -0.001 0.000 0.305 444 R C -2.449 173.965 176.300 0.190 0.000 1.053 444 R CA -1.554 54.601 56.100 0.092 0.000 0.957 444 R CB 1.052 31.359 30.300 0.012 0.000 1.022 444 R HN 0.461 nan 8.270 nan 0.000 0.461 445 P HA 0.115 nan 4.420 nan 0.000 0.269 445 P C -2.502 174.860 177.300 0.103 0.000 1.209 445 P CA -1.020 62.141 63.100 0.101 0.000 0.776 445 P CB 0.112 31.847 31.700 0.058 0.000 0.876 446 P HA -0.015 nan 4.420 nan 0.000 0.267 446 P C -0.162 177.052 177.300 -0.143 0.000 1.200 446 P CA 0.294 63.207 63.100 -0.311 0.000 0.772 446 P CB 0.008 31.491 31.700 -0.362 0.000 0.855 447 H N -1.325 117.742 119.070 -0.004 0.000 2.730 447 H HA 0.336 4.892 4.556 -0.001 0.000 0.376 447 H C 0.217 175.546 175.328 0.003 0.000 1.299 447 H CA -0.259 55.822 56.048 0.054 0.000 1.447 447 H CB 0.056 29.949 29.762 0.219 0.000 1.493 447 H HN 0.129 nan 8.280 nan 0.000 0.619 448 S N 0.246 116.039 115.700 0.155 0.000 2.663 448 S HA 0.189 4.658 4.470 -0.001 0.000 0.243 448 S C -0.672 173.927 174.600 -0.001 0.000 1.009 448 S CA -0.562 57.651 58.200 0.022 0.000 0.988 448 S CB -0.413 62.731 63.200 -0.093 0.000 0.896 448 S HN 0.402 nan 8.310 nan 0.000 0.502 449 F N 2.228 122.282 119.950 0.173 0.000 2.572 449 F HA 0.202 4.729 4.527 -0.001 0.000 0.370 449 F C 0.434 176.272 175.800 0.063 0.000 1.103 449 F CA 0.096 58.095 58.000 -0.001 0.000 1.286 449 F CB 0.248 39.105 39.000 -0.238 0.000 1.105 449 F HN 0.027 nan 8.300 nan 0.000 0.583 450 L N 3.497 124.828 121.223 0.180 0.000 2.342 450 L HA 0.466 4.806 4.340 -0.001 0.000 0.271 450 L C -0.455 176.474 176.870 0.098 0.000 1.008 450 L CA -1.418 53.491 54.840 0.114 0.000 0.818 450 L CB 1.671 43.765 42.059 0.058 0.000 1.296 450 L HN 0.201 nan 8.230 nan 0.000 0.427 451 V N 3.286 123.242 119.914 0.069 0.000 2.752 451 V HA -0.126 3.993 4.120 -0.001 0.000 0.306 451 V C 0.731 176.852 176.094 0.046 0.000 1.099 451 V CA 0.823 63.147 62.300 0.040 0.000 1.240 451 V CB 0.072 31.910 31.823 0.026 0.000 0.887 451 V HN 1.037 nan 8.190 nan 0.000 0.499 452 N N 0.947 119.675 118.700 0.047 0.000 2.984 452 N HA -0.188 4.552 4.740 -0.001 0.000 0.227 452 N C 0.045 175.615 175.510 0.100 0.000 0.903 452 N CA 1.154 54.247 53.050 0.071 0.000 0.995 452 N CB -1.042 37.479 38.487 0.057 0.000 1.065 452 N HN 0.691 nan 8.380 nan 0.000 0.585 453 M N 1.248 120.908 119.600 0.100 0.000 2.239 453 M HA 0.067 4.546 4.480 -0.001 0.000 0.348 453 M C 0.674 177.069 176.300 0.159 0.000 1.239 453 M CA 0.996 56.372 55.300 0.127 0.000 1.114 453 M CB 0.597 33.283 32.600 0.144 0.000 1.641 453 M HN -0.091 nan 8.290 nan 0.000 0.453 454 K N 3.724 124.235 120.400 0.185 0.000 2.166 454 K HA 0.883 5.202 4.320 -0.001 0.000 0.245 454 K C -0.786 175.913 176.600 0.166 0.000 0.967 454 K CA -0.733 55.712 56.287 0.263 0.000 0.863 454 K CB 1.825 34.613 32.500 0.480 0.000 1.107 454 K HN 0.655 nan 8.250 nan 0.000 0.436 455 L N -2.614 118.760 121.223 0.252 0.000 3.042 455 L HA 0.500 4.839 4.340 -0.001 0.000 0.282 455 L C -1.646 175.418 176.870 0.324 0.000 1.032 455 L CA -1.187 53.762 54.840 0.182 0.000 1.001 455 L CB 1.540 43.766 42.059 0.278 0.000 1.587 455 L HN 0.464 nan 8.230 nan 0.000 0.368 456 E N 0.301 120.636 120.200 0.224 0.000 2.199 456 E HA 0.793 5.143 4.350 -0.001 0.000 0.269 456 E C -1.092 175.584 176.600 0.126 0.000 0.899 456 E CA -0.910 55.637 56.400 0.245 0.000 0.772 456 E CB 2.297 32.156 29.700 0.265 0.000 1.155 456 E HN 0.815 nan 8.360 nan 0.000 0.408 457 A N 2.067 124.987 122.820 0.167 0.000 2.486 457 A HA 0.452 4.772 4.320 -0.001 0.000 0.300 457 A C -0.610 177.090 177.584 0.193 0.000 1.048 457 A CA -0.724 51.401 52.037 0.148 0.000 0.696 457 A CB 1.204 20.282 19.000 0.130 0.000 1.278 457 A HN 0.385 nan 8.150 nan 0.000 0.405 458 V N 2.440 122.400 119.914 0.077 0.000 2.617 458 V HA 0.013 4.132 4.120 -0.001 0.000 0.304 458 V C 0.507 176.621 176.094 0.034 0.000 1.040 458 V CA 0.206 62.498 62.300 -0.013 0.000 1.149 458 V CB 0.637 32.431 31.823 -0.048 0.000 0.914 458 V HN 0.865 nan 8.190 nan 0.000 0.487 459 D N 4.514 124.797 120.400 -0.195 0.000 2.338 459 D HA 0.119 4.759 4.640 -0.001 0.000 0.255 459 D C 1.231 177.352 176.300 -0.299 0.000 1.237 459 D CA -0.115 53.662 54.000 -0.372 0.000 0.883 459 D CB 0.710 41.114 40.800 -0.661 0.000 1.087 459 D HN 0.447 nan 8.370 nan 0.000 0.485 460 R N 2.760 123.060 120.500 -0.334 0.000 2.189 460 R HA -0.014 4.325 4.340 -0.001 0.000 0.223 460 R C 1.620 177.782 176.300 -0.229 0.000 1.092 460 R CA 0.741 56.657 56.100 -0.308 0.000 0.989 460 R CB 0.314 30.338 30.300 -0.460 0.000 0.876 460 R HN 0.359 nan 8.270 nan 0.000 0.457 461 R N -0.087 120.255 120.500 -0.263 0.000 2.297 461 R HA 0.060 4.400 4.340 -0.001 0.000 0.197 461 R C 0.277 176.456 176.300 -0.203 0.000 0.943 461 R CA 0.283 56.259 56.100 -0.206 0.000 1.038 461 R CB 0.131 30.302 30.300 -0.216 0.000 0.957 461 R HN -0.012 nan 8.270 nan 0.000 0.484 462 N N -0.065 118.485 118.700 -0.251 0.000 2.751 462 N HA 0.148 4.888 4.740 -0.001 0.000 0.234 462 N C -2.519 172.848 175.510 -0.238 0.000 1.403 462 N CA -1.746 51.179 53.050 -0.208 0.000 0.747 462 N CB 1.392 39.734 38.487 -0.241 0.000 1.326 462 N HN -0.231 nan 8.380 nan 0.000 0.532 463 P HA 0.042 nan 4.420 nan 0.000 0.230 463 P C 1.014 177.938 177.300 -0.627 0.000 1.158 463 P CA 0.537 63.484 63.100 -0.254 0.000 0.769 463 P CB 0.312 31.991 31.700 -0.035 0.000 0.807 464 A N -0.883 121.537 122.820 -0.667 0.000 2.024 464 A HA -0.081 4.239 4.320 -0.001 0.000 0.220 464 A C 0.933 178.202 177.584 -0.525 0.000 1.164 464 A CA 1.165 52.636 52.037 -0.944 0.000 0.643 464 A CB -0.933 17.853 19.000 -0.356 0.000 0.806 464 A HN 0.081 nan 8.150 nan 0.000 0.451 465 L N -0.305 120.707 121.223 -0.352 0.000 2.325 465 L HA 0.544 4.884 4.340 -0.001 0.000 0.279 465 L C -0.171 176.552 176.870 -0.244 0.000 1.054 465 L CA -0.515 54.182 54.840 -0.239 0.000 0.804 465 L CB 1.002 42.898 42.059 -0.272 0.000 1.200 465 L HN 0.185 nan 8.230 nan 0.000 0.436 466 I N 2.984 123.455 120.570 -0.166 0.000 2.465 466 I HA 0.496 4.665 4.170 -0.001 0.000 0.291 466 I C -0.000 176.040 176.117 -0.128 0.000 1.014 466 I CA -0.650 60.563 61.300 -0.145 0.000 1.093 466 I CB 1.825 39.730 38.000 -0.159 0.000 1.267 466 I HN 0.492 nan 8.210 nan 0.000 0.431 467 R N 3.964 124.409 120.500 -0.091 0.000 2.740 467 R HA 0.586 4.926 4.340 -0.001 0.000 0.282 467 R C -1.065 175.275 176.300 0.067 0.000 0.969 467 R CA -1.079 54.950 56.100 -0.119 0.000 0.918 467 R CB 2.571 32.652 30.300 -0.364 0.000 1.175 467 R HN 0.284 nan 8.270 nan 0.000 0.464 468 V N 2.209 122.088 119.914 -0.060 0.000 2.557 468 V HA 0.164 4.283 4.120 -0.001 0.000 0.301 468 V C 0.385 176.610 176.094 0.218 0.000 1.026 468 V CA 0.735 63.041 62.300 0.010 0.000 1.137 468 V CB 0.574 32.139 31.823 -0.429 0.000 0.917 468 V HN 0.932 nan 8.190 nan 0.000 0.484 469 A N 4.600 127.610 122.820 0.317 0.000 2.569 469 A HA 0.917 5.237 4.320 -0.001 0.000 0.290 469 A C -0.565 177.144 177.584 0.208 0.000 1.136 469 A CA -0.574 51.572 52.037 0.181 0.000 0.710 469 A CB 2.237 21.250 19.000 0.021 0.000 1.303 469 A HN 0.650 nan 8.150 nan 0.000 0.413 470 S N -0.841 114.907 115.700 0.081 0.000 2.546 470 S HA 0.514 4.983 4.470 -0.001 0.000 0.274 470 S C -0.988 173.598 174.600 -0.023 0.000 1.121 470 S CA -0.430 57.844 58.200 0.124 0.000 0.887 470 S CB 1.788 65.129 63.200 0.234 0.000 1.094 470 S HN 0.829 nan 8.310 nan 0.000 0.474 471 V N 3.321 123.220 119.914 -0.025 0.000 2.415 471 V HA 0.136 4.255 4.120 -0.001 0.000 0.267 471 V C 1.258 177.296 176.094 -0.093 0.000 1.042 471 V CA 0.308 62.537 62.300 -0.118 0.000 1.000 471 V CB 0.750 32.534 31.823 -0.066 0.000 1.015 471 V HN 0.967 nan 8.190 nan 0.000 0.478 472 E N 3.682 123.773 120.200 -0.182 0.000 2.102 472 E HA 0.028 4.377 4.350 -0.001 0.000 0.190 472 E C 0.443 176.949 176.600 -0.158 0.000 0.971 472 E CA 0.827 57.138 56.400 -0.149 0.000 0.821 472 E CB 0.364 29.957 29.700 -0.177 0.000 0.777 472 E HN 0.793 nan 8.360 nan 0.000 0.460 473 D N -1.251 118.995 120.400 -0.256 0.000 2.599 473 D HA 0.319 4.959 4.640 -0.001 0.000 0.252 473 D C -1.547 174.714 176.300 -0.066 0.000 1.232 473 D CA -0.341 53.584 54.000 -0.126 0.000 0.819 473 D CB 2.024 42.775 40.800 -0.081 0.000 1.401 473 D HN -0.024 nan 8.370 nan 0.000 0.429 474 V N -1.575 118.465 119.914 0.210 0.000 3.040 474 V HA 0.881 5.001 4.120 -0.001 0.000 0.312 474 V C -0.537 175.809 176.094 0.420 0.000 1.115 474 V CA -0.532 61.983 62.300 0.358 0.000 0.998 474 V CB 1.975 33.979 31.823 0.302 0.000 1.042 474 V HN 0.588 nan 8.190 nan 0.000 0.433 475 E N 0.798 121.228 120.200 0.383 0.000 2.404 475 E HA 0.392 4.741 4.350 -0.001 0.000 0.264 475 E C -0.324 176.255 176.600 -0.036 0.000 0.946 475 E CA -0.710 55.754 56.400 0.108 0.000 0.806 475 E CB 1.750 31.440 29.700 -0.016 0.000 1.334 475 E HN 0.758 nan 8.360 nan 0.000 0.429 476 D N 0.241 120.531 120.400 -0.183 0.000 2.149 476 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 476 D C 0.856 176.782 176.300 -0.624 0.000 0.990 476 D CA 1.552 55.265 54.000 -0.478 0.000 0.839 476 D CB 0.115 40.582 40.800 -0.556 0.000 0.948 476 D HN 0.366 nan 8.370 nan 0.000 0.460 477 H N -1.028 118.064 119.070 0.035 0.000 3.078 477 H HA 0.354 4.909 4.556 -0.001 0.000 0.263 477 H C 0.205 175.718 175.328 0.309 0.000 1.177 477 H CA -0.085 56.067 56.048 0.174 0.000 1.128 477 H CB 1.390 31.166 29.762 0.024 0.000 1.623 477 H HN -0.002 nan 8.280 nan 0.000 0.592 478 R N 1.013 121.774 120.500 0.436 0.000 2.837 478 R HA 0.601 4.941 4.340 -0.001 0.000 0.271 478 R C -0.540 176.009 176.300 0.415 0.000 0.993 478 R CA -0.825 55.497 56.100 0.370 0.000 0.931 478 R CB 2.913 33.430 30.300 0.363 0.000 1.206 478 R HN 0.060 nan 8.270 nan 0.000 0.474 479 I N -2.257 118.392 120.570 0.130 0.000 2.647 479 I HA 0.534 4.704 4.170 -0.001 0.000 0.295 479 I C -1.000 174.821 176.117 -0.493 0.000 1.078 479 I CA -0.967 60.230 61.300 -0.171 0.000 1.048 479 I CB 2.385 40.045 38.000 -0.567 0.000 1.239 479 I HN 0.352 nan 8.210 nan 0.000 0.421 480 K N 5.992 125.819 120.400 -0.955 0.000 2.253 480 K HA 0.478 4.798 4.320 -0.001 0.000 0.277 480 K C -0.834 175.256 176.600 -0.850 0.000 1.053 480 K CA -0.724 54.787 56.287 -1.294 0.000 0.892 480 K CB 0.941 32.390 32.500 -1.752 0.000 1.102 480 K HN 0.536 nan 8.250 nan 0.000 0.469 481 I N 4.073 124.033 120.570 -1.016 0.000 2.365 481 I HA 0.120 4.289 4.170 -0.001 0.000 0.291 481 I C 0.049 175.720 176.117 -0.744 0.000 1.004 481 I CA -0.410 60.312 61.300 -0.963 0.000 1.311 481 I CB 0.830 37.940 38.000 -1.483 0.000 1.401 481 I HN 0.668 nan 8.210 nan 0.000 0.491 482 H N 6.110 124.839 119.070 -0.568 0.000 2.489 482 H HA 0.487 5.043 4.556 -0.001 0.000 0.343 482 H C -1.420 173.715 175.328 -0.322 0.000 1.086 482 H CA -0.557 55.257 56.048 -0.390 0.000 1.198 482 H CB 1.089 30.718 29.762 -0.221 0.000 1.490 482 H HN 0.245 nan 8.280 nan 0.000 0.504 483 F N 3.276 122.869 119.950 -0.594 0.000 2.413 483 F HA 0.165 4.692 4.527 -0.001 0.000 0.359 483 F C 0.196 175.688 175.800 -0.514 0.000 1.122 483 F CA -0.679 57.074 58.000 -0.411 0.000 1.160 483 F CB 0.240 39.053 39.000 -0.312 0.000 1.146 483 F HN 0.580 nan 8.300 nan 0.000 0.514 484 D N 2.133 122.520 120.400 -0.022 0.000 2.487 484 D HA 0.338 4.978 4.640 -0.001 0.000 0.243 484 D C 1.233 177.621 176.300 0.146 0.000 1.154 484 D CA 1.530 55.598 54.000 0.114 0.000 0.876 484 D CB 0.678 41.625 40.800 0.244 0.000 1.161 484 D HN 0.822 nan 8.370 nan 0.000 0.478 485 G N 1.020 109.907 108.800 0.146 0.000 2.217 485 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.246 485 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.246 485 G C -0.129 174.695 174.900 -0.127 0.000 0.990 485 G CA -0.327 44.767 45.100 -0.009 0.000 0.627 485 G HN 0.432 nan 8.290 nan 0.000 0.522 486 W N 1.017 122.329 121.300 0.020 0.000 2.509 486 W HA 0.727 5.386 4.660 -0.001 0.000 0.351 486 W C 0.989 177.632 176.519 0.207 0.000 1.107 486 W CA -0.153 57.252 57.345 0.101 0.000 1.264 486 W CB 1.168 30.668 29.460 0.066 0.000 1.312 486 W HN 0.293 nan 8.180 nan 0.000 0.608 487 S N 0.506 116.531 115.700 0.542 0.000 2.558 487 S HA -0.121 4.348 4.470 -0.001 0.000 0.287 487 S C 0.790 175.611 174.600 0.368 0.000 1.321 487 S CA 0.233 58.656 58.200 0.371 0.000 1.048 487 S CB 0.325 63.649 63.200 0.205 0.000 0.844 487 S HN 0.554 nan 8.310 nan 0.000 0.512 488 H N 2.931 122.165 119.070 0.274 0.000 2.546 488 H HA 0.146 4.702 4.556 -0.001 0.000 0.277 488 H C 2.090 177.491 175.328 0.122 0.000 1.004 488 H CA 1.076 57.263 56.048 0.232 0.000 1.231 488 H CB -0.393 29.405 29.762 0.059 0.000 1.382 488 H HN 0.762 nan 8.280 nan 0.000 0.580 489 G N -0.231 108.633 108.800 0.107 0.000 2.499 489 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.221 489 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.221 489 G C 0.644 175.485 174.900 -0.097 0.000 1.109 489 G CA 0.705 45.771 45.100 -0.058 0.000 0.749 489 G HN 0.440 nan 8.290 nan 0.000 0.568 490 Y N 0.992 121.396 120.300 0.174 0.000 2.490 490 Y HA 0.201 4.750 4.550 -0.001 0.000 0.281 490 Y C 0.498 176.518 175.900 0.201 0.000 1.174 490 Y CA -1.089 57.111 58.100 0.168 0.000 1.295 490 Y CB -0.082 38.480 38.460 0.169 0.000 1.062 490 Y HN 0.024 nan 8.280 nan 0.000 0.522 491 D N 1.226 121.773 120.400 0.246 0.000 2.443 491 D HA 0.185 4.824 4.640 -0.001 0.000 0.239 491 D C -0.291 176.069 176.300 0.099 0.000 1.136 491 D CA 0.550 54.594 54.000 0.074 0.000 0.879 491 D CB 0.372 41.175 40.800 0.005 0.000 1.195 491 D HN 0.190 nan 8.370 nan 0.000 0.443 492 F N -1.431 118.382 119.950 -0.228 0.000 2.613 492 F HA 0.627 5.154 4.527 -0.001 0.000 0.310 492 F C -1.381 174.249 175.800 -0.284 0.000 1.085 492 F CA -1.539 56.357 58.000 -0.173 0.000 0.945 492 F CB 0.801 39.742 39.000 -0.098 0.000 1.298 492 F HN 0.159 nan 8.300 nan 0.000 0.455 493 W N 3.893 125.170 121.300 -0.038 0.000 2.365 493 W HA 0.719 5.379 4.660 -0.001 0.000 0.316 493 W C -0.599 175.888 176.519 -0.054 0.000 1.164 493 W CA -0.546 56.732 57.345 -0.112 0.000 1.204 493 W CB 1.583 31.023 29.460 -0.034 0.000 1.213 493 W HN 0.610 nan 8.180 nan 0.000 0.539 494 I N 2.805 123.439 120.570 0.107 0.000 2.802 494 I HA 0.176 4.346 4.170 -0.001 0.000 0.298 494 I C -0.680 175.482 176.117 0.074 0.000 1.176 494 I CA -0.882 60.445 61.300 0.045 0.000 1.025 494 I CB 1.541 39.481 38.000 -0.100 0.000 1.243 494 I HN 0.218 nan 8.210 nan 0.000 0.424 495 D N 5.101 125.572 120.400 0.118 0.000 2.414 495 D HA 0.122 4.761 4.640 -0.001 0.000 0.242 495 D C 0.806 177.147 176.300 0.068 0.000 1.129 495 D CA 0.298 54.389 54.000 0.153 0.000 0.885 495 D CB 1.847 42.760 40.800 0.188 0.000 1.198 495 D HN 0.675 nan 8.370 nan 0.000 0.437 496 A N 2.635 125.492 122.820 0.062 0.000 2.019 496 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 496 A C 1.341 178.938 177.584 0.021 0.000 1.164 496 A CA 1.390 53.390 52.037 -0.062 0.000 0.644 496 A CB -0.105 18.936 19.000 0.069 0.000 0.805 496 A HN 0.610 nan 8.150 nan 0.000 0.449 497 D N -1.807 118.647 120.400 0.091 0.000 2.342 497 D HA -0.034 4.605 4.640 -0.001 0.000 0.221 497 D C 0.467 176.803 176.300 0.061 0.000 1.101 497 D CA -0.378 53.673 54.000 0.084 0.000 0.837 497 D CB -0.826 40.023 40.800 0.081 0.000 0.938 497 D HN 0.477 nan 8.370 nan 0.000 0.508 498 H N 2.157 121.214 119.070 -0.022 0.000 2.886 498 H HA 0.043 4.599 4.556 -0.001 0.000 0.329 498 H C -1.384 173.896 175.328 -0.080 0.000 1.044 498 H CA -0.858 55.168 56.048 -0.037 0.000 1.456 498 H CB 1.643 31.383 29.762 -0.036 0.000 1.464 498 H HN -0.086 nan 8.280 nan 0.000 0.573 499 P HA -0.099 nan 4.420 nan 0.000 0.223 499 P C 0.143 177.386 177.300 -0.095 0.000 1.144 499 P CA 0.977 64.016 63.100 -0.102 0.000 0.783 499 P CB 0.430 32.061 31.700 -0.114 0.000 0.771 500 D N 0.021 120.504 120.400 0.139 0.000 2.427 500 D HA 0.179 4.818 4.640 -0.001 0.000 0.224 500 D C 0.793 176.935 176.300 -0.263 0.000 1.157 500 D CA -0.032 53.953 54.000 -0.025 0.000 0.828 500 D CB 0.025 40.920 40.800 0.157 0.000 0.974 500 D HN 0.365 nan 8.370 nan 0.000 0.498 501 I N -2.458 117.835 120.570 -0.462 0.000 2.569 501 I HA 0.526 4.696 4.170 -0.001 0.000 0.296 501 I C -0.604 175.051 176.117 -0.769 0.000 1.028 501 I CA -0.673 60.381 61.300 -0.410 0.000 1.082 501 I CB 2.290 40.191 38.000 -0.165 0.000 1.264 501 I HN -0.233 nan 8.210 nan 0.000 0.429 502 H N 2.841 121.732 119.070 -0.299 0.000 2.961 502 H HA 0.471 5.027 4.556 -0.001 0.000 0.371 502 H C -2.769 172.050 175.328 -0.849 0.000 1.190 502 H CA -1.734 53.856 56.048 -0.763 0.000 1.138 502 H CB 2.393 31.494 29.762 -1.101 0.000 1.816 502 H HN 0.401 nan 8.280 nan 0.000 0.551 503 P HA 0.061 nan 4.420 nan 0.000 0.269 503 P C -0.292 176.851 177.300 -0.261 0.000 1.209 503 P CA -0.270 62.408 63.100 -0.703 0.000 0.776 503 P CB 0.290 31.649 31.700 -0.568 0.000 0.876 504 A N 2.672 125.286 122.820 -0.344 0.000 2.591 504 A HA 0.309 4.629 4.320 -0.001 0.000 0.244 504 A C 1.578 178.977 177.584 -0.309 0.000 1.031 504 A CA 1.086 52.727 52.037 -0.660 0.000 0.767 504 A CB -1.652 16.457 19.000 -1.485 0.000 0.942 504 A HN 0.928 nan 8.150 nan 0.000 0.514 505 G N 1.213 110.005 108.800 -0.015 0.000 2.194 505 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.236 505 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.236 505 G C 0.760 175.755 174.900 0.157 0.000 0.987 505 G CA 0.960 46.142 45.100 0.136 0.000 0.635 505 G HN 1.354 nan 8.290 nan 0.000 0.520 506 W N 0.580 121.860 121.300 -0.034 0.000 2.379 506 W HA 0.034 4.693 4.660 -0.000 0.000 0.307 506 W C 2.566 179.043 176.519 -0.070 0.000 1.200 506 W CA 2.514 59.796 57.345 -0.105 0.000 1.297 506 W CB -0.583 28.771 29.460 -0.176 0.000 1.140 506 W HN 0.311 nan 8.180 nan 0.000 0.507 507 C N -0.299 119.161 119.300 0.267 0.000 2.413 507 C HA -0.233 4.227 4.460 -0.001 0.000 0.277 507 C C 3.157 178.173 174.990 0.044 0.000 1.228 507 C CA 1.909 61.010 59.018 0.138 0.000 1.731 507 C CB -1.563 26.318 27.740 0.235 0.000 2.042 507 C HN 0.541 nan 8.230 nan 0.000 0.468 508 S N 0.387 116.153 115.700 0.109 0.000 2.359 508 S HA -0.229 4.241 4.470 -0.001 0.000 0.223 508 S C 1.826 176.423 174.600 -0.005 0.000 1.039 508 S CA 1.844 60.092 58.200 0.079 0.000 1.042 508 S CB -0.321 62.968 63.200 0.148 0.000 0.915 508 S HN 0.679 nan 8.310 nan 0.000 0.439 509 K N 0.120 120.492 120.400 -0.047 0.000 2.288 509 K HA -0.009 4.311 4.320 -0.001 0.000 0.201 509 K C 2.041 178.518 176.600 -0.206 0.000 1.048 509 K CA 1.489 57.711 56.287 -0.109 0.000 0.956 509 K CB -0.180 32.251 32.500 -0.114 0.000 0.746 509 K HN 0.721 nan 8.250 nan 0.000 0.461 510 T N -3.731 110.632 114.554 -0.319 0.000 3.044 510 T HA 0.193 4.543 4.350 -0.001 0.000 0.250 510 T C 1.293 175.865 174.700 -0.214 0.000 1.081 510 T CA 0.324 62.177 62.100 -0.412 0.000 1.040 510 T CB 0.687 69.034 68.868 -0.868 0.000 0.962 510 T HN 0.253 nan 8.240 nan 0.000 0.506 511 G N 1.166 109.888 108.800 -0.130 0.000 2.132 511 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.234 511 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.234 511 G C -0.177 174.700 174.900 -0.038 0.000 0.989 511 G CA -0.025 45.036 45.100 -0.065 0.000 0.676 511 G HN 0.805 nan 8.290 nan 0.000 0.522 512 H N 1.067 120.065 119.070 -0.121 0.000 2.489 512 H HA 0.478 5.033 4.556 -0.001 0.000 0.322 512 H C -2.354 172.947 175.328 -0.045 0.000 1.091 512 H CA -1.559 54.443 56.048 -0.077 0.000 1.291 512 H CB 1.790 31.508 29.762 -0.074 0.000 1.436 512 H HN 0.068 nan 8.280 nan 0.000 0.480 513 P HA -0.020 nan 4.420 nan 0.000 0.268 513 P C -0.670 176.717 177.300 0.144 0.000 1.204 513 P CA -0.253 62.868 63.100 0.036 0.000 0.768 513 P CB 0.544 32.202 31.700 -0.070 0.000 0.842 514 L N 3.816 125.055 121.223 0.025 0.000 2.282 514 L HA 0.297 4.636 4.340 -0.001 0.000 0.288 514 L C -0.284 176.451 176.870 -0.224 0.000 1.033 514 L CA -0.333 54.472 54.840 -0.058 0.000 0.807 514 L CB 0.943 42.963 42.059 -0.065 0.000 1.209 514 L HN 0.206 nan 8.230 nan 0.000 0.423 515 Q N 6.798 126.455 119.800 -0.239 0.000 2.295 515 Q HA 0.365 4.704 4.340 -0.001 0.000 0.259 515 Q C -2.245 173.461 176.000 -0.489 0.000 0.976 515 Q CA -1.907 53.715 55.803 -0.301 0.000 0.923 515 Q CB 0.716 29.317 28.738 -0.229 0.000 1.185 515 Q HN 0.467 nan 8.270 nan 0.000 0.410 516 P HA 0.273 nan 4.420 nan 0.000 0.276 516 P C -2.464 174.533 177.300 -0.505 0.000 1.261 516 P CA -1.661 60.852 63.100 -0.978 0.000 0.800 516 P CB -0.374 30.638 31.700 -1.147 0.000 1.066 517 P HA 0.055 nan 4.420 nan 0.000 0.265 517 P C -1.369 175.816 177.300 -0.191 0.000 1.187 517 P CA 0.788 63.783 63.100 -0.175 0.000 0.766 517 P CB 0.244 31.905 31.700 -0.065 0.000 0.820 518 L N 0.000 121.037 121.223 -0.311 0.000 2.949 518 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 518 L CA 0.000 54.484 54.840 -0.594 0.000 0.813 518 L CB 0.000 41.872 42.059 -0.311 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502