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 3olf_1_C DATA FIRST_RESID 247 DATA SEQUENCE MELTPDQQTL LHFIMDSYNK QRMPQEITNK ILKEAFSAEE NFLILTEMAT DATA SEQUENCE NHVQVLVEFT KKLPGFQTLD HEDQIALLKG SAVEAMFLRS AEIFNKKLPS DATA SEQUENCE GHSDLLEARI RNSGISDEYI TPMFSFYKSI GELKMTQEEY ALLTAIVILS DATA SEQUENCE PDRQYIKDRE AVEKLQEPLL DVLQKLCKIH QPENPQHFAC LLGRLTELRT DATA SEQUENCE FNHHHAEMLM SWRVNDHKFT PLLCEIWDVQ 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 247 M HA 0.000 nan 4.480 nan 0.000 0.227 247 M C 0.000 176.270 176.300 -0.050 0.000 1.140 247 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 247 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 248 E N 1.416 121.590 120.200 -0.043 0.000 2.392 248 E HA 0.605 4.956 4.350 0.001 0.000 0.256 248 E C -0.593 175.982 176.600 -0.042 0.000 1.145 248 E CA -0.749 55.624 56.400 -0.045 0.000 0.929 248 E CB 0.646 30.325 29.700 -0.037 0.000 0.998 248 E HN 0.540 nan 8.360 nan 0.000 0.442 249 L N 1.686 122.884 121.223 -0.042 0.000 2.456 249 L HA 0.107 4.447 4.340 0.001 0.000 0.272 249 L C 0.964 177.814 176.870 -0.033 0.000 1.189 249 L CA -0.342 54.473 54.840 -0.041 0.000 0.846 249 L CB 0.328 42.359 42.059 -0.046 0.000 1.111 249 L HN 0.711 nan 8.230 nan 0.000 0.475 250 T N -0.746 113.789 114.554 -0.031 0.000 2.882 250 T HA 0.239 4.590 4.350 0.001 0.000 0.287 250 T C -1.807 172.879 174.700 -0.023 0.000 1.014 250 T CA -1.716 60.370 62.100 -0.023 0.000 1.049 250 T CB 1.328 70.183 68.868 -0.021 0.000 1.001 250 T HN 0.349 nan 8.240 nan 0.000 0.525 251 P HA -0.092 nan 4.420 nan 0.000 0.216 251 P C 1.002 178.295 177.300 -0.012 0.000 1.153 251 P CA 1.069 64.166 63.100 -0.006 0.000 0.858 251 P CB 0.000 31.701 31.700 0.002 0.000 0.789 252 D N -1.122 119.269 120.400 -0.015 0.000 2.144 252 D HA -0.143 4.498 4.640 0.001 0.000 0.200 252 D C 2.116 178.400 176.300 -0.026 0.000 0.978 252 D CA 1.069 55.058 54.000 -0.018 0.000 0.833 252 D CB -0.499 40.290 40.800 -0.018 0.000 0.961 252 D HN 0.289 nan 8.370 nan 0.000 0.470 253 Q N -0.175 119.605 119.800 -0.032 0.000 2.079 253 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 253 Q C 2.074 178.032 176.000 -0.071 0.000 0.974 253 Q CA 1.010 56.790 55.803 -0.038 0.000 0.840 253 Q CB -0.037 28.679 28.738 -0.036 0.000 0.898 253 Q HN 0.134 nan 8.270 nan 0.000 0.430 254 Q N 0.171 119.910 119.800 -0.101 0.000 2.096 254 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 254 Q C 1.848 177.680 176.000 -0.280 0.000 0.982 254 Q CA 2.084 57.756 55.803 -0.218 0.000 0.850 254 Q CB -0.290 28.373 28.738 -0.125 0.000 0.901 254 Q HN 0.293 nan 8.270 nan 0.000 0.422 255 T N 0.653 115.162 114.554 -0.075 0.000 2.737 255 T HA -0.137 4.213 4.350 0.001 0.000 0.265 255 T C 1.611 176.349 174.700 0.063 0.000 1.038 255 T CA 1.223 63.342 62.100 0.031 0.000 1.144 255 T CB -0.442 68.447 68.868 0.035 0.000 0.866 255 T HN 0.286 nan 8.240 nan 0.000 0.434 256 L N 1.165 122.404 121.223 0.026 0.000 2.012 256 L HA -0.001 4.339 4.340 0.001 0.000 0.210 256 L C 2.192 179.140 176.870 0.130 0.000 1.073 256 L CA 1.487 56.374 54.840 0.079 0.000 0.748 256 L CB -0.910 41.168 42.059 0.032 0.000 0.891 256 L HN 0.159 nan 8.230 nan 0.000 0.431 257 L N -0.555 120.681 121.223 0.021 0.000 1.990 257 L HA -0.271 4.069 4.340 0.001 0.000 0.213 257 L C 2.615 179.545 176.870 0.100 0.000 1.072 257 L CA 2.005 56.852 54.840 0.012 0.000 0.755 257 L CB -1.133 40.862 42.059 -0.107 0.000 0.889 257 L HN 0.422 nan 8.230 nan 0.000 0.432 258 H N -1.537 117.612 119.070 0.132 0.000 2.387 258 H HA -0.193 4.363 4.556 0.000 0.000 0.299 258 H C 2.065 177.487 175.328 0.156 0.000 1.099 258 H CA 1.817 57.941 56.048 0.127 0.000 1.315 258 H CB -0.757 29.073 29.762 0.112 0.000 1.380 258 H HN 0.470 nan 8.280 nan 0.000 0.513 259 F N 1.286 121.338 119.950 0.170 0.000 2.102 259 F HA -0.172 4.355 4.527 0.000 0.000 0.298 259 F C 2.202 178.075 175.800 0.123 0.000 1.105 259 F CA 0.835 58.904 58.000 0.115 0.000 1.239 259 F CB -0.270 38.771 39.000 0.069 0.000 0.991 259 F HN -0.041 nan 8.300 nan 0.000 0.474 260 I N 0.011 120.681 120.570 0.167 0.000 2.179 260 I HA -0.295 3.875 4.170 0.001 0.000 0.242 260 I C 2.317 178.550 176.117 0.193 0.000 1.088 260 I CA 1.217 62.598 61.300 0.135 0.000 1.357 260 I CB -1.244 36.869 38.000 0.189 0.000 1.051 260 I HN 0.221 nan 8.210 nan 0.000 0.409 261 M N 0.421 120.125 119.600 0.175 0.000 2.080 261 M HA -0.204 4.277 4.480 0.001 0.000 0.260 261 M C 1.926 178.318 176.300 0.154 0.000 1.068 261 M CA 1.636 57.049 55.300 0.187 0.000 1.109 261 M CB -1.501 31.209 32.600 0.183 0.000 1.342 261 M HN 0.158 nan 8.290 nan 0.000 0.405 262 D N 0.295 120.737 120.400 0.070 0.000 2.104 262 D HA -0.109 4.531 4.640 0.001 0.000 0.194 262 D C 2.140 178.432 176.300 -0.015 0.000 0.994 262 D CA 1.599 55.601 54.000 0.004 0.000 0.830 262 D CB -0.278 40.495 40.800 -0.046 0.000 0.959 262 D HN 0.247 nan 8.370 nan 0.000 0.452 263 S N -0.495 115.169 115.700 -0.061 0.000 2.359 263 S HA -0.199 4.271 4.470 0.001 0.000 0.224 263 S C 1.873 176.619 174.600 0.243 0.000 1.035 263 S CA 0.765 58.990 58.200 0.042 0.000 1.018 263 S CB -0.485 62.706 63.200 -0.015 0.000 0.876 263 S HN 0.330 nan 8.310 nan 0.000 0.448 264 Y N 2.836 123.239 120.300 0.171 0.000 2.242 264 Y HA -0.038 4.513 4.550 0.001 0.000 0.291 264 Y C 1.872 177.719 175.900 -0.088 0.000 1.137 264 Y CA 1.091 59.147 58.100 -0.073 0.000 1.181 264 Y CB -0.346 38.079 38.460 -0.059 0.000 0.989 264 Y HN 0.182 nan 8.280 nan 0.000 0.527 265 N N 0.401 119.127 118.700 0.043 0.000 2.550 265 N HA -0.113 4.627 4.740 0.001 0.000 0.186 265 N C 1.173 176.628 175.510 -0.091 0.000 1.110 265 N CA 0.684 53.717 53.050 -0.028 0.000 0.912 265 N CB -0.162 38.346 38.487 0.035 0.000 0.968 265 N HN 0.228 nan 8.380 nan 0.000 0.448 266 K N 0.848 121.185 120.400 -0.105 0.000 2.569 266 K HA 0.077 4.397 4.320 0.001 0.000 0.193 266 K C 0.329 176.838 176.600 -0.152 0.000 1.026 266 K CA 0.077 56.303 56.287 -0.102 0.000 1.093 266 K CB 0.130 32.587 32.500 -0.071 0.000 0.849 266 K HN 0.261 nan 8.250 nan 0.000 0.509 267 Q N 0.339 120.003 119.800 -0.226 0.000 2.382 267 Q HA 0.107 4.447 4.340 0.001 0.000 0.229 267 Q C -0.228 175.672 176.000 -0.167 0.000 1.006 267 Q CA -0.517 55.136 55.803 -0.251 0.000 0.916 267 Q CB 0.785 29.279 28.738 -0.406 0.000 1.235 267 Q HN 0.054 nan 8.270 nan 0.000 0.512 268 R N 0.753 121.167 120.500 -0.143 0.000 2.679 268 R HA 0.012 4.352 4.340 0.001 0.000 0.268 268 R C -0.344 175.896 176.300 -0.100 0.000 1.044 268 R CA 0.389 56.426 56.100 -0.104 0.000 1.105 268 R CB 0.332 30.579 30.300 -0.089 0.000 0.989 268 R HN 0.499 nan 8.270 nan 0.000 0.447 269 M N 7.644 127.198 119.600 -0.076 0.000 2.307 269 M HA 0.066 4.546 4.480 0.001 0.000 0.346 269 M C -1.452 174.812 176.300 -0.061 0.000 1.552 269 M CA -1.321 53.941 55.300 -0.064 0.000 1.116 269 M CB 0.980 33.553 32.600 -0.046 0.000 1.889 269 M HN 0.547 nan 8.290 nan 0.000 0.460 270 P HA -0.224 nan 4.420 nan 0.000 0.217 270 P C 1.043 178.319 177.300 -0.041 0.000 1.151 270 P CA 1.437 64.499 63.100 -0.064 0.000 0.849 270 P CB 0.078 31.737 31.700 -0.069 0.000 0.787 271 Q N -0.533 119.249 119.800 -0.030 0.000 2.084 271 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 271 Q C 2.184 178.180 176.000 -0.006 0.000 0.978 271 Q CA 1.273 57.069 55.803 -0.012 0.000 0.844 271 Q CB -0.416 28.316 28.738 -0.009 0.000 0.898 271 Q HN 0.406 nan 8.270 nan 0.000 0.426 272 E N 0.411 120.601 120.200 -0.017 0.000 2.136 272 E HA -0.245 4.105 4.350 0.001 0.000 0.202 272 E C 1.920 178.515 176.600 -0.009 0.000 1.019 272 E CA 1.230 57.620 56.400 -0.015 0.000 0.819 272 E CB -0.147 29.535 29.700 -0.030 0.000 0.739 272 E HN 0.407 nan 8.360 nan 0.000 0.458 273 I N 0.589 121.150 120.570 -0.015 0.000 2.339 273 I HA -0.184 3.986 4.170 0.001 0.000 0.245 273 I C 2.538 178.670 176.117 0.025 0.000 1.096 273 I CA 1.530 62.827 61.300 -0.006 0.000 1.408 273 I CB -0.188 37.798 38.000 -0.023 0.000 1.092 273 I HN 0.180 nan 8.210 nan 0.000 0.423 274 T N -1.235 113.331 114.554 0.020 0.000 2.812 274 T HA -0.103 4.248 4.350 0.001 0.000 0.264 274 T C 1.714 176.444 174.700 0.051 0.000 1.042 274 T CA 1.226 63.347 62.100 0.036 0.000 1.140 274 T CB -0.601 68.278 68.868 0.018 0.000 0.870 274 T HN 0.229 nan 8.240 nan 0.000 0.445 275 N N 1.846 120.573 118.700 0.044 0.000 2.104 275 N HA -0.088 4.652 4.740 0.001 0.000 0.190 275 N C 1.748 177.300 175.510 0.070 0.000 1.024 275 N CA 1.648 54.729 53.050 0.051 0.000 0.853 275 N CB -0.404 38.107 38.487 0.039 0.000 1.008 275 N HN 0.674 nan 8.380 nan 0.000 0.424 276 K N 0.663 121.114 120.400 0.086 0.000 2.057 276 K HA -0.004 4.316 4.320 0.001 0.000 0.207 276 K C 1.869 178.623 176.600 0.257 0.000 1.049 276 K CA 1.034 57.412 56.287 0.152 0.000 0.931 276 K CB -0.144 32.414 32.500 0.096 0.000 0.714 276 K HN 0.132 nan 8.250 nan 0.000 0.440 277 I N 0.767 121.452 120.570 0.192 0.000 2.353 277 I HA -0.208 3.962 4.170 0.001 0.000 0.248 277 I C 1.947 178.144 176.117 0.133 0.000 1.119 277 I CA 0.867 62.302 61.300 0.225 0.000 1.417 277 I CB -0.060 38.043 38.000 0.171 0.000 1.078 277 I HN 0.163 nan 8.210 nan 0.000 0.421 278 L N 0.401 121.664 121.223 0.066 0.000 2.313 278 L HA -0.100 4.241 4.340 0.001 0.000 0.214 278 L C 2.504 179.350 176.870 -0.040 0.000 1.119 278 L CA 0.658 55.490 54.840 -0.014 0.000 0.809 278 L CB -0.413 41.613 42.059 -0.054 0.000 0.933 278 L HN 0.198 nan 8.230 nan 0.000 0.449 279 K N 1.337 121.736 120.400 -0.002 0.000 1.973 279 K HA -0.117 4.204 4.320 0.001 0.000 0.212 279 K C 0.144 176.682 176.600 -0.105 0.000 1.047 279 K CA 1.335 57.606 56.287 -0.027 0.000 0.937 279 K CB 0.276 32.795 32.500 0.031 0.000 0.721 279 K HN 0.411 nan 8.250 nan 0.000 0.440 280 E N -0.872 119.202 120.200 -0.210 0.000 2.356 280 E HA 0.505 4.855 4.350 0.001 0.000 0.275 280 E C -1.649 174.581 176.600 -0.616 0.000 0.904 280 E CA -0.984 55.181 56.400 -0.391 0.000 0.757 280 E CB 1.714 31.137 29.700 -0.462 0.000 1.232 280 E HN 0.200 nan 8.360 nan 0.000 0.442 281 A N 2.405 124.980 122.820 -0.408 0.000 2.425 281 A HA 0.517 4.838 4.320 0.001 0.000 0.249 281 A C -1.040 176.271 177.584 -0.455 0.000 1.084 281 A CA -0.065 51.801 52.037 -0.284 0.000 0.781 281 A CB -0.167 18.764 19.000 -0.115 0.000 1.019 281 A HN 0.461 nan 8.150 nan 0.000 0.490 282 F N 0.366 120.353 119.950 0.061 0.000 2.575 282 F HA 0.520 5.047 4.527 0.000 0.000 0.330 282 F C 1.147 176.998 175.800 0.085 0.000 1.056 282 F CA -0.115 57.927 58.000 0.070 0.000 0.964 282 F CB 1.796 40.846 39.000 0.083 0.000 1.258 282 F HN 0.690 nan 8.300 nan 0.000 0.484 283 S N 0.563 116.438 115.700 0.293 0.000 2.624 283 S HA 0.500 4.971 4.470 0.001 0.000 0.263 283 S C 0.989 175.739 174.600 0.251 0.000 1.287 283 S CA -0.206 58.117 58.200 0.204 0.000 0.990 283 S CB 1.145 64.436 63.200 0.152 0.000 0.950 283 S HN 0.829 nan 8.310 nan 0.000 0.561 284 A N 0.605 123.562 122.820 0.228 0.000 1.933 284 A HA -0.095 4.226 4.320 0.001 0.000 0.218 284 A C 2.152 179.964 177.584 0.380 0.000 1.175 284 A CA 1.605 53.846 52.037 0.340 0.000 0.628 284 A CB -1.226 17.923 19.000 0.249 0.000 0.814 284 A HN 1.053 nan 8.150 nan 0.000 0.444 285 E N 0.199 120.524 120.200 0.208 0.000 2.106 285 E HA -0.203 4.147 4.350 0.001 0.000 0.192 285 E C 1.609 178.284 176.600 0.126 0.000 0.984 285 E CA 1.413 57.887 56.400 0.124 0.000 0.806 285 E CB -0.350 29.380 29.700 0.049 0.000 0.750 285 E HN 0.707 nan 8.360 nan 0.000 0.458 286 E N 0.311 120.594 120.200 0.139 0.000 2.107 286 E HA -0.091 4.259 4.350 0.001 0.000 0.191 286 E C 1.913 178.518 176.600 0.009 0.000 0.982 286 E CA 0.803 57.244 56.400 0.068 0.000 0.809 286 E CB -0.006 29.781 29.700 0.144 0.000 0.756 286 E HN 0.272 nan 8.360 nan 0.000 0.459 287 N N 0.501 119.294 118.700 0.154 0.000 2.188 287 N HA -0.129 4.611 4.740 0.001 0.000 0.184 287 N C 1.495 177.047 175.510 0.070 0.000 1.018 287 N CA 0.679 53.840 53.050 0.185 0.000 0.858 287 N CB -0.266 38.485 38.487 0.440 0.000 0.989 287 N HN 0.106 nan 8.380 nan 0.000 0.426 288 F N 1.134 120.998 119.950 -0.143 0.000 2.216 288 F HA -0.090 4.438 4.527 0.001 0.000 0.300 288 F C 2.010 177.587 175.800 -0.373 0.000 1.085 288 F CA 0.637 58.291 58.000 -0.577 0.000 1.326 288 F CB -0.095 38.520 39.000 -0.641 0.000 1.027 288 F HN -0.030 nan 8.300 nan 0.000 0.497 289 L N 0.287 121.409 121.223 -0.169 0.000 2.072 289 L HA -0.068 4.272 4.340 0.001 0.000 0.205 289 L C 2.112 178.832 176.870 -0.249 0.000 1.079 289 L CA 1.624 56.342 54.840 -0.203 0.000 0.752 289 L CB -0.673 41.325 42.059 -0.101 0.000 0.906 289 L HN 0.171 nan 8.230 nan 0.000 0.436 290 I N -0.925 119.507 120.570 -0.230 0.000 2.264 290 I HA -0.285 3.885 4.170 0.001 0.000 0.248 290 I C 2.352 178.340 176.117 -0.215 0.000 1.111 290 I CA 1.184 62.352 61.300 -0.221 0.000 1.382 290 I CB -0.405 37.452 38.000 -0.239 0.000 1.060 290 I HN 0.347 nan 8.210 nan 0.000 0.418 291 L N 0.900 121.955 121.223 -0.281 0.000 2.005 291 L HA -0.191 4.149 4.340 0.001 0.000 0.207 291 L C 2.788 179.476 176.870 -0.305 0.000 1.072 291 L CA 2.604 57.266 54.840 -0.296 0.000 0.744 291 L CB -1.003 40.785 42.059 -0.452 0.000 0.895 291 L HN 0.406 nan 8.230 nan 0.000 0.433 292 T N -3.500 110.781 114.554 -0.455 0.000 2.833 292 T HA -0.196 4.154 4.350 0.001 0.000 0.269 292 T C 1.666 176.212 174.700 -0.256 0.000 1.054 292 T CA 1.623 63.511 62.100 -0.353 0.000 1.135 292 T CB -0.573 68.046 68.868 -0.416 0.000 0.869 292 T HN 0.528 nan 8.240 nan 0.000 0.466 293 E N 0.457 120.521 120.200 -0.226 0.000 2.028 293 E HA 0.003 4.354 4.350 0.001 0.000 0.190 293 E C 2.412 178.922 176.600 -0.151 0.000 0.984 293 E CA 1.149 57.446 56.400 -0.172 0.000 0.800 293 E CB -0.164 29.444 29.700 -0.154 0.000 0.758 293 E HN 0.351 nan 8.360 nan 0.000 0.448 294 M N 0.242 119.755 119.600 -0.144 0.000 2.159 294 M HA -0.097 4.383 4.480 0.001 0.000 0.263 294 M C 2.389 178.631 176.300 -0.096 0.000 1.063 294 M CA 1.129 56.362 55.300 -0.112 0.000 1.110 294 M CB -0.709 31.826 32.600 -0.108 0.000 1.374 294 M HN 0.132 nan 8.290 nan 0.000 0.411 295 A N -0.367 122.376 122.820 -0.128 0.000 1.897 295 A HA -0.093 4.228 4.320 0.001 0.000 0.215 295 A C 2.288 179.751 177.584 -0.201 0.000 1.181 295 A CA 1.943 53.903 52.037 -0.128 0.000 0.620 295 A CB -0.970 17.943 19.000 -0.145 0.000 0.821 295 A HN 0.431 nan 8.150 nan 0.000 0.443 296 T N 0.349 114.755 114.554 -0.247 0.000 2.708 296 T HA -0.162 4.188 4.350 0.001 0.000 0.266 296 T C 1.994 176.595 174.700 -0.165 0.000 1.037 296 T CA 1.374 63.331 62.100 -0.239 0.000 1.146 296 T CB -0.443 68.297 68.868 -0.213 0.000 0.865 296 T HN 0.653 nan 8.240 nan 0.000 0.435 297 N N 0.506 119.131 118.700 -0.125 0.000 2.120 297 N HA -0.203 4.537 4.740 0.001 0.000 0.188 297 N C 1.935 177.386 175.510 -0.098 0.000 1.024 297 N CA 1.118 54.106 53.050 -0.104 0.000 0.852 297 N CB -0.292 38.142 38.487 -0.088 0.000 1.003 297 N HN 0.536 nan 8.380 nan 0.000 0.424 298 H N 0.854 119.833 119.070 -0.152 0.000 2.352 298 H HA -0.071 4.485 4.556 0.001 0.000 0.299 298 H C 1.982 177.229 175.328 -0.134 0.000 1.097 298 H CA 1.550 57.512 56.048 -0.143 0.000 1.311 298 H CB 0.089 29.772 29.762 -0.132 0.000 1.377 298 H HN 0.061 nan 8.280 nan 0.000 0.504 299 V N 1.407 121.200 119.914 -0.202 0.000 2.343 299 V HA -0.279 3.841 4.120 0.001 0.000 0.247 299 V C 2.603 178.563 176.094 -0.225 0.000 1.051 299 V CA 2.098 64.261 62.300 -0.228 0.000 1.036 299 V CB -0.538 31.158 31.823 -0.211 0.000 0.654 299 V HN 0.469 nan 8.190 nan 0.000 0.451 300 Q N -0.537 119.149 119.800 -0.189 0.000 2.084 300 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 300 Q C 2.334 178.237 176.000 -0.161 0.000 0.978 300 Q CA 1.749 57.461 55.803 -0.151 0.000 0.844 300 Q CB -0.358 28.306 28.738 -0.123 0.000 0.898 300 Q HN 0.545 nan 8.270 nan 0.000 0.426 301 V N 0.985 120.776 119.914 -0.205 0.000 2.343 301 V HA -0.243 3.877 4.120 0.001 0.000 0.247 301 V C 2.157 178.124 176.094 -0.212 0.000 1.051 301 V CA 1.368 63.544 62.300 -0.207 0.000 1.036 301 V CB -0.524 31.157 31.823 -0.237 0.000 0.654 301 V HN 0.289 nan 8.190 nan 0.000 0.451 302 L N 0.025 121.047 121.223 -0.335 0.000 2.012 302 L HA -0.141 4.199 4.340 0.001 0.000 0.210 302 L C 2.382 179.190 176.870 -0.103 0.000 1.073 302 L CA 1.919 56.612 54.840 -0.244 0.000 0.748 302 L CB -0.478 41.370 42.059 -0.353 0.000 0.891 302 L HN 0.131 nan 8.230 nan 0.000 0.431 303 V N -0.403 119.430 119.914 -0.136 0.000 2.343 303 V HA -0.240 3.881 4.120 0.001 0.000 0.247 303 V C 2.658 178.685 176.094 -0.112 0.000 1.051 303 V CA 1.734 63.959 62.300 -0.125 0.000 1.036 303 V CB -0.694 31.068 31.823 -0.103 0.000 0.654 303 V HN 0.454 nan 8.190 nan 0.000 0.451 304 E N -0.408 119.746 120.200 -0.078 0.000 2.051 304 E HA -0.218 4.132 4.350 0.001 0.000 0.192 304 E C 2.011 178.594 176.600 -0.028 0.000 0.991 304 E CA 1.429 57.798 56.400 -0.051 0.000 0.799 304 E CB -0.429 29.245 29.700 -0.044 0.000 0.748 304 E HN 0.619 nan 8.360 nan 0.000 0.449 305 F N 1.874 121.731 119.950 -0.155 0.000 2.134 305 F HA -0.201 4.327 4.527 0.000 0.000 0.299 305 F C 2.299 178.009 175.800 -0.151 0.000 1.097 305 F CA 1.755 59.678 58.000 -0.130 0.000 1.264 305 F CB -0.447 38.492 39.000 -0.102 0.000 1.001 305 F HN -0.063 nan 8.300 nan 0.000 0.479 306 T N 0.366 114.772 114.554 -0.247 0.000 2.737 306 T HA -0.188 4.162 4.350 0.001 0.000 0.265 306 T C 1.905 176.217 174.700 -0.648 0.000 1.038 306 T CA 1.714 63.479 62.100 -0.558 0.000 1.144 306 T CB -0.263 68.221 68.868 -0.640 0.000 0.866 306 T HN 0.202 nan 8.240 nan 0.000 0.434 307 K N 0.919 121.089 120.400 -0.383 0.000 2.211 307 K HA -0.065 4.256 4.320 0.001 0.000 0.204 307 K C 2.134 178.717 176.600 -0.029 0.000 1.047 307 K CA 1.094 57.317 56.287 -0.107 0.000 0.935 307 K CB -0.027 32.458 32.500 -0.025 0.000 0.728 307 K HN 0.277 nan 8.250 nan 0.000 0.452 308 K N 0.467 120.804 120.400 -0.106 0.000 2.418 308 K HA 0.085 4.405 4.320 0.001 0.000 0.195 308 K C 0.116 176.746 176.600 0.051 0.000 1.035 308 K CA 0.025 56.311 56.287 -0.002 0.000 1.003 308 K CB 0.133 32.573 32.500 -0.100 0.000 0.793 308 K HN 0.070 nan 8.250 nan 0.000 0.494 309 L N 3.265 124.412 121.223 -0.126 0.000 2.513 309 L HA 0.068 4.409 4.340 0.001 0.000 0.272 309 L C -2.178 174.746 176.870 0.089 0.000 1.187 309 L CA -1.890 52.910 54.840 -0.067 0.000 0.895 309 L CB -0.109 41.857 42.059 -0.156 0.000 1.147 309 L HN -0.205 nan 8.230 nan 0.000 0.483 310 P HA -0.025 nan 4.420 nan 0.000 0.256 310 P C 0.826 178.168 177.300 0.070 0.000 1.173 310 P CA 0.942 64.073 63.100 0.051 0.000 0.768 310 P CB 0.562 32.266 31.700 0.006 0.000 0.758 311 G N 3.124 111.966 108.800 0.069 0.000 2.225 311 G HA2 -0.392 3.568 3.960 0.001 0.000 0.254 311 G HA3 -0.392 3.568 3.960 0.001 0.000 0.254 311 G C 0.873 175.826 174.900 0.089 0.000 0.988 311 G CA 0.190 45.327 45.100 0.062 0.000 0.625 311 G HN 0.492 nan 8.290 nan 0.000 0.527 312 F N 1.702 121.655 119.950 0.005 0.000 2.120 312 F HA -0.133 4.394 4.527 0.001 0.000 0.300 312 F C 2.702 178.511 175.800 0.015 0.000 1.095 312 F CA 2.782 60.786 58.000 0.006 0.000 1.249 312 F CB -0.010 38.985 39.000 -0.010 0.000 0.995 312 F HN 0.373 nan 8.300 nan 0.000 0.480 313 Q N -0.838 119.035 119.800 0.122 0.000 2.488 313 Q HA -0.092 4.248 4.340 0.001 0.000 0.211 313 Q C 1.830 177.828 176.000 -0.004 0.000 0.967 313 Q CA 1.409 57.242 55.803 0.050 0.000 0.926 313 Q CB -0.464 28.345 28.738 0.117 0.000 0.992 313 Q HN 0.563 nan 8.270 nan 0.000 0.506 314 T N -2.482 112.057 114.554 -0.025 0.000 3.129 314 T HA 0.208 4.559 4.350 0.001 0.000 0.251 314 T C 0.781 175.445 174.700 -0.059 0.000 1.117 314 T CA -0.157 61.928 62.100 -0.024 0.000 1.034 314 T CB -0.017 68.843 68.868 -0.014 0.000 0.968 314 T HN -0.005 nan 8.240 nan 0.000 0.526 315 L N 1.937 123.077 121.223 -0.138 0.000 2.418 315 L HA 0.390 4.730 4.340 0.001 0.000 0.265 315 L C 0.477 177.290 176.870 -0.094 0.000 1.143 315 L CA -0.893 53.844 54.840 -0.172 0.000 0.809 315 L CB 0.509 42.349 42.059 -0.364 0.000 1.124 315 L HN 0.202 nan 8.230 nan 0.000 0.456 316 D N 0.054 120.417 120.400 -0.061 0.000 2.525 316 D HA -0.090 4.550 4.640 0.001 0.000 0.235 316 D C 1.290 177.621 176.300 0.052 0.000 1.137 316 D CA 0.497 54.491 54.000 -0.009 0.000 0.868 316 D CB 0.586 41.376 40.800 -0.016 0.000 1.180 316 D HN 0.438 nan 8.370 nan 0.000 0.465 317 H N 1.986 121.013 119.070 -0.072 0.000 2.352 317 H HA -0.120 4.436 4.556 0.001 0.000 0.299 317 H C 1.308 176.620 175.328 -0.028 0.000 1.097 317 H CA 0.832 56.849 56.048 -0.053 0.000 1.311 317 H CB 0.510 30.258 29.762 -0.024 0.000 1.377 317 H HN 0.518 nan 8.280 nan 0.000 0.504 318 E N 0.791 121.064 120.200 0.122 0.000 2.072 318 E HA -0.126 4.225 4.350 0.001 0.000 0.191 318 E C 1.791 178.431 176.600 0.067 0.000 0.985 318 E CA 0.784 57.236 56.400 0.086 0.000 0.801 318 E CB -0.352 29.398 29.700 0.083 0.000 0.750 318 E HN 0.501 nan 8.360 nan 0.000 0.452 319 D N 0.867 121.292 120.400 0.042 0.000 2.178 319 D HA -0.119 4.521 4.640 0.001 0.000 0.201 319 D C 1.977 178.279 176.300 0.004 0.000 0.980 319 D CA 0.777 54.793 54.000 0.027 0.000 0.842 319 D CB -0.183 40.614 40.800 -0.004 0.000 0.948 319 D HN 0.256 nan 8.370 nan 0.000 0.472 320 Q N -0.265 119.494 119.800 -0.067 0.000 2.096 320 Q HA -0.115 4.226 4.340 0.001 0.000 0.204 320 Q C 2.043 178.128 176.000 0.142 0.000 0.982 320 Q CA 0.725 56.485 55.803 -0.073 0.000 0.850 320 Q CB 0.115 28.728 28.738 -0.207 0.000 0.901 320 Q HN 0.302 nan 8.270 nan 0.000 0.422 321 I N 0.219 120.833 120.570 0.073 0.000 2.286 321 I HA -0.165 4.006 4.170 0.001 0.000 0.245 321 I C 2.282 178.433 176.117 0.056 0.000 1.104 321 I CA 1.057 62.394 61.300 0.062 0.000 1.397 321 I CB -1.340 36.677 38.000 0.028 0.000 1.072 321 I HN 0.118 nan 8.210 nan 0.000 0.417 322 A N 0.936 123.791 122.820 0.059 0.000 1.972 322 A HA -0.135 4.185 4.320 0.001 0.000 0.219 322 A C 2.392 180.027 177.584 0.084 0.000 1.169 322 A CA 1.172 53.240 52.037 0.053 0.000 0.635 322 A CB -0.672 18.390 19.000 0.105 0.000 0.810 322 A HN 0.380 nan 8.150 nan 0.000 0.446 323 L N -0.856 120.446 121.223 0.131 0.000 2.056 323 L HA -0.134 4.207 4.340 0.001 0.000 0.207 323 L C 2.565 179.524 176.870 0.149 0.000 1.078 323 L CA 0.897 55.841 54.840 0.172 0.000 0.749 323 L CB -0.500 41.733 42.059 0.289 0.000 0.901 323 L HN 0.370 nan 8.230 nan 0.000 0.433 324 L N -0.325 120.985 121.223 0.146 0.000 2.017 324 L HA -0.227 4.113 4.340 0.001 0.000 0.208 324 L C 2.656 179.561 176.870 0.059 0.000 1.073 324 L CA 1.490 56.380 54.840 0.082 0.000 0.745 324 L CB -0.438 41.659 42.059 0.064 0.000 0.894 324 L HN 0.205 nan 8.230 nan 0.000 0.432 325 K N -0.225 120.202 120.400 0.044 0.000 2.148 325 K HA -0.094 4.226 4.320 0.001 0.000 0.204 325 K C 2.041 178.662 176.600 0.035 0.000 1.050 325 K CA 1.154 57.458 56.287 0.028 0.000 0.942 325 K CB -0.331 32.160 32.500 -0.015 0.000 0.724 325 K HN 0.393 nan 8.250 nan 0.000 0.446 326 G N 0.615 109.443 108.800 0.046 0.000 2.448 326 G HA2 -0.206 3.754 3.960 0.001 0.000 0.218 326 G HA3 -0.206 3.754 3.960 0.001 0.000 0.218 326 G C 1.477 176.416 174.900 0.066 0.000 1.135 326 G CA 1.093 46.226 45.100 0.054 0.000 0.784 326 G HN 0.409 nan 8.290 nan 0.000 0.543 327 S N -0.325 115.423 115.700 0.080 0.000 2.505 327 S HA 0.499 4.969 4.470 0.001 0.000 0.216 327 S C 2.432 177.098 174.600 0.109 0.000 1.018 327 S CA 1.017 59.275 58.200 0.097 0.000 0.911 327 S CB 0.187 63.453 63.200 0.111 0.000 0.818 327 S HN 0.428 nan 8.310 nan 0.000 0.497 328 A N 2.313 125.197 122.820 0.106 0.000 1.884 328 A HA -0.052 4.268 4.320 0.001 0.000 0.219 328 A C 2.310 180.004 177.584 0.183 0.000 1.197 328 A CA 2.254 54.384 52.037 0.155 0.000 0.637 328 A CB -1.387 17.710 19.000 0.161 0.000 0.827 328 A HN 0.473 nan 8.150 nan 0.000 0.450 329 V N -0.046 119.912 119.914 0.074 0.000 2.343 329 V HA -0.262 3.858 4.120 0.001 0.000 0.247 329 V C 2.411 178.555 176.094 0.083 0.000 1.051 329 V CA 2.279 64.541 62.300 -0.063 0.000 1.036 329 V CB -0.936 30.653 31.823 -0.391 0.000 0.654 329 V HN 0.646 nan 8.190 nan 0.000 0.451 330 E N 0.432 120.710 120.200 0.131 0.000 2.077 330 E HA -0.197 4.153 4.350 0.001 0.000 0.193 330 E C 2.341 179.057 176.600 0.194 0.000 0.989 330 E CA 1.319 57.833 56.400 0.188 0.000 0.800 330 E CB -0.346 29.439 29.700 0.141 0.000 0.746 330 E HN 0.599 nan 8.360 nan 0.000 0.452 331 A N 1.559 124.487 122.820 0.179 0.000 1.933 331 A HA -0.220 4.100 4.320 0.001 0.000 0.218 331 A C 2.242 179.901 177.584 0.125 0.000 1.175 331 A CA 1.931 54.096 52.037 0.213 0.000 0.628 331 A CB -0.552 18.609 19.000 0.269 0.000 0.814 331 A HN 0.345 nan 8.150 nan 0.000 0.444 332 M N -2.457 117.129 119.600 -0.024 0.000 2.254 332 M HA 0.122 4.603 4.480 0.001 0.000 0.265 332 M C 1.490 177.581 176.300 -0.349 0.000 1.066 332 M CA 1.793 56.822 55.300 -0.450 0.000 1.123 332 M CB -0.781 31.503 32.600 -0.528 0.000 1.388 332 M HN 0.099 nan 8.290 nan 0.000 0.425 333 F N 0.134 120.050 119.950 -0.057 0.000 2.259 333 F HA 0.050 4.578 4.527 0.000 0.000 0.298 333 F C 2.013 177.920 175.800 0.179 0.000 1.088 333 F CA 0.904 58.905 58.000 0.003 0.000 1.358 333 F CB -0.806 38.089 39.000 -0.175 0.000 1.040 333 F HN 0.236 nan 8.300 nan 0.000 0.505 334 L N 0.390 121.824 121.223 0.353 0.000 2.056 334 L HA -0.147 4.193 4.340 0.001 0.000 0.207 334 L C 2.547 179.532 176.870 0.192 0.000 1.078 334 L CA 1.650 56.710 54.840 0.368 0.000 0.749 334 L CB -0.665 41.599 42.059 0.342 0.000 0.901 334 L HN -0.056 nan 8.230 nan 0.000 0.433 335 R N -0.531 120.009 120.500 0.065 0.000 2.081 335 R HA -0.082 4.258 4.340 0.001 0.000 0.235 335 R C 2.260 178.476 176.300 -0.139 0.000 1.131 335 R CA 1.955 58.019 56.100 -0.059 0.000 0.960 335 R CB -0.930 29.297 30.300 -0.122 0.000 0.856 335 R HN 0.444 nan 8.270 nan 0.000 0.436 336 S N 0.154 115.767 115.700 -0.145 0.000 2.368 336 S HA -0.089 4.381 4.470 0.001 0.000 0.225 336 S C 1.927 176.277 174.600 -0.417 0.000 1.030 336 S CA 1.153 59.221 58.200 -0.221 0.000 0.999 336 S CB -0.427 62.695 63.200 -0.131 0.000 0.844 336 S HN 0.565 nan 8.310 nan 0.000 0.459 337 A N 1.289 123.906 122.820 -0.338 0.000 1.933 337 A HA -0.154 4.167 4.320 0.001 0.000 0.218 337 A C 2.022 179.530 177.584 -0.127 0.000 1.175 337 A CA 1.678 53.505 52.037 -0.350 0.000 0.628 337 A CB -0.577 18.431 19.000 0.013 0.000 0.814 337 A HN 0.604 nan 8.150 nan 0.000 0.444 338 E N -0.164 119.926 120.200 -0.183 0.000 2.051 338 E HA -0.189 4.162 4.350 0.001 0.000 0.192 338 E C 1.868 178.314 176.600 -0.257 0.000 0.991 338 E CA 1.440 57.556 56.400 -0.474 0.000 0.799 338 E CB -0.222 28.968 29.700 -0.849 0.000 0.748 338 E HN 0.661 nan 8.360 nan 0.000 0.449 339 I N 0.267 120.722 120.570 -0.191 0.000 2.252 339 I HA -0.224 3.946 4.170 0.001 0.000 0.245 339 I C 2.247 178.333 176.117 -0.052 0.000 1.102 339 I CA 0.760 61.989 61.300 -0.117 0.000 1.385 339 I CB -0.243 37.693 38.000 -0.107 0.000 1.064 339 I HN 0.184 nan 8.210 nan 0.000 0.414 340 F N 1.801 121.626 119.950 -0.209 0.000 2.202 340 F HA -0.214 4.314 4.527 0.000 0.000 0.301 340 F C 2.111 177.888 175.800 -0.039 0.000 1.082 340 F CA 1.622 59.542 58.000 -0.132 0.000 1.313 340 F CB -0.176 38.651 39.000 -0.288 0.000 1.024 340 F HN 0.116 nan 8.300 nan 0.000 0.495 341 N N 0.225 118.999 118.700 0.122 0.000 2.280 341 N HA 0.002 4.742 4.740 0.001 0.000 0.192 341 N C 0.066 175.591 175.510 0.026 0.000 1.109 341 N CA 0.096 53.209 53.050 0.105 0.000 0.855 341 N CB 0.096 38.701 38.487 0.197 0.000 0.974 341 N HN 0.221 nan 8.380 nan 0.000 0.482 342 K N 1.692 122.078 120.400 -0.022 0.000 2.451 342 K HA 0.031 4.352 4.320 0.001 0.000 0.280 342 K C 0.526 177.105 176.600 -0.036 0.000 1.020 342 K CA 0.045 56.315 56.287 -0.028 0.000 1.008 342 K CB 0.700 33.170 32.500 -0.050 0.000 0.917 342 K HN -0.218 nan 8.250 nan 0.000 0.478 343 K N 4.057 124.444 120.400 -0.023 0.000 2.453 343 K HA 0.041 4.362 4.320 0.001 0.000 0.280 343 K C -0.358 176.212 176.600 -0.050 0.000 1.045 343 K CA 0.502 56.770 56.287 -0.032 0.000 1.059 343 K CB 0.139 32.627 32.500 -0.021 0.000 0.901 343 K HN 0.487 nan 8.250 nan 0.000 0.475 344 L N 4.932 126.118 121.223 -0.062 0.000 2.301 344 L HA 0.457 4.797 4.340 0.001 0.000 0.264 344 L C -1.941 174.839 176.870 -0.150 0.000 1.016 344 L CA -2.351 52.438 54.840 -0.085 0.000 0.821 344 L CB 1.806 43.850 42.059 -0.024 0.000 1.346 344 L HN 0.485 nan 8.230 nan 0.000 0.429 345 P HA -0.005 nan 4.420 nan 0.000 0.269 345 P C -0.515 176.646 177.300 -0.232 0.000 1.217 345 P CA -0.187 62.666 63.100 -0.411 0.000 0.783 345 P CB 0.456 31.660 31.700 -0.827 0.000 0.898 346 S N 1.034 116.671 115.700 -0.105 0.000 2.885 346 S HA 0.194 4.664 4.470 0.001 0.000 0.334 346 S C 1.600 176.257 174.600 0.094 0.000 1.224 346 S CA 1.331 59.528 58.200 -0.004 0.000 1.080 346 S CB -1.480 61.718 63.200 -0.004 0.000 0.801 346 S HN 0.864 nan 8.310 nan 0.000 0.510 347 G N 4.907 113.752 108.800 0.075 0.000 2.267 347 G HA2 -0.310 3.651 3.960 0.001 0.000 0.257 347 G HA3 -0.310 3.651 3.960 0.001 0.000 0.257 347 G C 0.643 175.604 174.900 0.101 0.000 0.998 347 G CA 0.817 45.963 45.100 0.077 0.000 0.620 347 G HN 0.780 nan 8.290 nan 0.000 0.529 348 H N 1.533 120.578 119.070 -0.042 0.000 2.353 348 H HA -0.050 4.507 4.556 0.001 0.000 0.298 348 H C 2.977 178.263 175.328 -0.069 0.000 1.103 348 H CA 2.688 58.708 56.048 -0.047 0.000 1.293 348 H CB -0.271 29.465 29.762 -0.043 0.000 1.372 348 H HN 0.696 nan 8.280 nan 0.000 0.501 349 S N -0.308 115.407 115.700 0.026 0.000 2.453 349 S HA -0.099 4.371 4.470 0.001 0.000 0.231 349 S C 1.620 176.148 174.600 -0.120 0.000 1.005 349 S CA 1.032 59.168 58.200 -0.106 0.000 0.949 349 S CB 0.114 63.206 63.200 -0.181 0.000 0.774 349 S HN 0.263 nan 8.310 nan 0.000 0.510 350 D N 1.546 121.909 120.400 -0.062 0.000 2.117 350 D HA -0.011 4.630 4.640 0.001 0.000 0.198 350 D C 1.828 178.098 176.300 -0.049 0.000 0.982 350 D CA 0.879 54.846 54.000 -0.055 0.000 0.828 350 D CB -0.402 40.379 40.800 -0.031 0.000 0.967 350 D HN 0.398 nan 8.370 nan 0.000 0.464 351 L N 0.518 121.713 121.223 -0.047 0.000 2.109 351 L HA -0.045 4.295 4.340 0.001 0.000 0.207 351 L C 2.100 178.961 176.870 -0.015 0.000 1.086 351 L CA 1.037 55.852 54.840 -0.043 0.000 0.760 351 L CB -0.438 41.572 42.059 -0.082 0.000 0.910 351 L HN -0.015 nan 8.230 nan 0.000 0.437 352 L N -0.352 120.859 121.223 -0.020 0.000 2.046 352 L HA -0.204 4.136 4.340 0.001 0.000 0.208 352 L C 2.459 179.399 176.870 0.117 0.000 1.077 352 L CA 2.112 56.971 54.840 0.032 0.000 0.747 352 L CB -0.672 41.376 42.059 -0.019 0.000 0.896 352 L HN 0.510 nan 8.230 nan 0.000 0.432 353 E N -0.415 119.820 120.200 0.059 0.000 2.051 353 E HA -0.251 4.099 4.350 0.001 0.000 0.192 353 E C 2.101 178.741 176.600 0.066 0.000 0.991 353 E CA 1.188 57.655 56.400 0.112 0.000 0.799 353 E CB -0.237 29.411 29.700 -0.087 0.000 0.748 353 E HN 0.621 nan 8.360 nan 0.000 0.449 354 A N 1.020 123.849 122.820 0.014 0.000 1.908 354 A HA -0.210 4.110 4.320 0.001 0.000 0.218 354 A C 2.206 179.844 177.584 0.089 0.000 1.181 354 A CA 1.770 53.823 52.037 0.026 0.000 0.627 354 A CB -0.521 18.480 19.000 0.001 0.000 0.818 354 A HN 0.143 nan 8.150 nan 0.000 0.445 355 R N -0.428 120.137 120.500 0.108 0.000 2.096 355 R HA 0.025 4.366 4.340 0.001 0.000 0.235 355 R C 1.865 178.291 176.300 0.209 0.000 1.127 355 R CA 1.472 57.655 56.100 0.138 0.000 0.968 355 R CB -0.504 29.871 30.300 0.126 0.000 0.861 355 R HN 0.623 nan 8.270 nan 0.000 0.440 356 I N -0.028 120.719 120.570 0.296 0.000 2.315 356 I HA -0.243 3.928 4.170 0.001 0.000 0.248 356 I C 2.109 178.431 176.117 0.342 0.000 1.117 356 I CA 1.153 62.679 61.300 0.376 0.000 1.404 356 I CB -0.181 38.151 38.000 0.554 0.000 1.071 356 I HN 0.108 nan 8.210 nan 0.000 0.419 357 R N 0.416 121.137 120.500 0.368 0.000 2.159 357 R HA -0.162 4.179 4.340 0.001 0.000 0.237 357 R C 1.207 177.586 176.300 0.131 0.000 1.131 357 R CA 1.295 57.563 56.100 0.279 0.000 0.982 357 R CB -0.454 29.957 30.300 0.185 0.000 0.868 357 R HN 0.332 nan 8.270 nan 0.000 0.453 358 N N -0.201 118.569 118.700 0.117 0.000 2.251 358 N HA -0.025 4.715 4.740 0.001 0.000 0.217 358 N C 1.133 176.690 175.510 0.079 0.000 1.124 358 N CA -0.017 53.077 53.050 0.073 0.000 0.843 358 N CB 0.505 39.035 38.487 0.073 0.000 1.024 358 N HN 0.104 nan 8.380 nan 0.000 0.501 359 S N -1.566 114.184 115.700 0.083 0.000 2.423 359 S HA 0.058 4.529 4.470 0.001 0.000 0.231 359 S C 1.614 176.234 174.600 0.033 0.000 1.014 359 S CA 1.245 59.535 58.200 0.149 0.000 0.965 359 S CB 0.011 63.365 63.200 0.257 0.000 0.785 359 S HN 0.349 nan 8.310 nan 0.000 0.495 360 G N 0.530 109.115 108.800 -0.358 0.000 2.551 360 G HA2 -0.109 3.852 3.960 0.001 0.000 0.186 360 G HA3 -0.109 3.852 3.960 0.001 0.000 0.186 360 G C 0.007 174.240 174.900 -1.111 0.000 1.002 360 G CA -0.192 44.526 45.100 -0.637 0.000 0.723 360 G HN 0.610 nan 8.290 nan 0.000 0.481 361 I N 3.108 122.880 120.570 -1.330 0.000 2.648 361 I HA 0.481 4.651 4.170 0.001 0.000 0.284 361 I C 1.252 177.221 176.117 -0.246 0.000 1.153 361 I CA 0.245 61.069 61.300 -0.794 0.000 1.426 361 I CB 1.059 38.693 38.000 -0.610 0.000 1.381 361 I HN 0.393 nan 8.210 nan 0.000 0.571 362 S N 5.115 120.813 115.700 -0.004 0.000 2.560 362 S HA -0.060 4.411 4.470 0.001 0.000 0.284 362 S C 1.036 175.636 174.600 0.000 0.000 1.327 362 S CA -0.110 58.112 58.200 0.037 0.000 1.055 362 S CB 0.942 64.211 63.200 0.115 0.000 0.868 362 S HN 0.862 nan 8.310 nan 0.000 0.506 363 D N 2.084 122.457 120.400 -0.045 0.000 2.182 363 D HA -0.192 4.449 4.640 0.001 0.000 0.201 363 D C 1.746 177.988 176.300 -0.097 0.000 0.986 363 D CA 1.824 55.798 54.000 -0.042 0.000 0.847 363 D CB -0.009 40.773 40.800 -0.032 0.000 0.942 363 D HN 0.969 nan 8.370 nan 0.000 0.467 364 E N -0.988 119.073 120.200 -0.232 0.000 2.338 364 E HA -0.193 4.157 4.350 0.001 0.000 0.197 364 E C 1.407 177.752 176.600 -0.425 0.000 1.007 364 E CA 0.949 57.132 56.400 -0.361 0.000 0.849 364 E CB -0.381 29.037 29.700 -0.471 0.000 0.774 364 E HN 0.416 nan 8.360 nan 0.000 0.506 365 Y N 0.303 120.585 120.300 -0.029 0.000 2.436 365 Y HA 0.118 4.668 4.550 0.000 0.000 0.288 365 Y C 2.149 178.027 175.900 -0.036 0.000 1.112 365 Y CA -0.264 57.826 58.100 -0.016 0.000 1.220 365 Y CB -0.019 38.449 38.460 0.014 0.000 1.073 365 Y HN 0.028 nan 8.280 nan 0.000 0.552 366 I N 0.282 120.901 120.570 0.082 0.000 2.163 366 I HA -0.307 3.863 4.170 0.001 0.000 0.243 366 I C 2.010 178.176 176.117 0.082 0.000 1.085 366 I CA 1.918 63.240 61.300 0.036 0.000 1.347 366 I CB -1.371 36.717 38.000 0.145 0.000 1.044 366 I HN 0.265 nan 8.210 nan 0.000 0.408 367 T N 2.350 116.957 114.554 0.088 0.000 2.580 367 T HA -0.116 4.234 4.350 0.001 0.000 0.265 367 T C -0.281 174.459 174.700 0.067 0.000 1.063 367 T CA 1.754 63.909 62.100 0.091 0.000 1.170 367 T CB -1.984 66.896 68.868 0.020 0.000 0.863 367 T HN 0.289 nan 8.240 nan 0.000 0.418 368 P HA -0.045 nan 4.420 nan 0.000 0.217 368 P C 1.759 179.150 177.300 0.153 0.000 1.150 368 P CA 1.127 64.246 63.100 0.032 0.000 0.832 368 P CB -0.204 31.455 31.700 -0.068 0.000 0.787 369 M N -1.648 117.984 119.600 0.053 0.000 2.065 369 M HA -0.164 4.316 4.480 0.001 0.000 0.259 369 M C 1.993 177.802 176.300 -0.819 0.000 1.069 369 M CA 2.009 57.039 55.300 -0.451 0.000 1.110 369 M CB -0.444 31.730 32.600 -0.710 0.000 1.328 369 M HN -0.214 nan 8.290 nan 0.000 0.405 370 F N 0.035 119.736 119.950 -0.415 0.000 2.186 370 F HA -0.171 4.356 4.527 0.001 0.000 0.299 370 F C 2.897 178.584 175.800 -0.189 0.000 1.090 370 F CA 1.559 59.338 58.000 -0.369 0.000 1.307 370 F CB -1.081 37.842 39.000 -0.128 0.000 1.019 370 F HN 0.304 nan 8.300 nan 0.000 0.489 371 S N -0.144 115.617 115.700 0.101 0.000 2.368 371 S HA -0.245 4.225 4.470 0.001 0.000 0.224 371 S C 2.009 176.677 174.600 0.112 0.000 1.029 371 S CA 0.912 59.175 58.200 0.104 0.000 0.988 371 S CB -1.478 61.776 63.200 0.089 0.000 0.838 371 S HN 0.343 nan 8.310 nan 0.000 0.462 372 F N 2.286 122.234 119.950 -0.003 0.000 2.095 372 F HA -0.090 4.437 4.527 0.001 0.000 0.298 372 F C 2.126 177.999 175.800 0.122 0.000 1.104 372 F CA 1.150 59.190 58.000 0.067 0.000 1.232 372 F CB -0.697 38.422 39.000 0.199 0.000 0.987 372 F HN 0.086 nan 8.300 nan 0.000 0.475 373 Y N 1.170 121.321 120.300 -0.249 0.000 2.207 373 Y HA -0.180 4.371 4.550 0.000 0.000 0.287 373 Y C 2.375 178.165 175.900 -0.183 0.000 1.156 373 Y CA 1.140 59.013 58.100 -0.379 0.000 1.182 373 Y CB -1.215 36.818 38.460 -0.711 0.000 0.979 373 Y HN 0.135 nan 8.280 nan 0.000 0.521 374 K N -0.180 120.272 120.400 0.086 0.000 2.103 374 K HA -0.096 4.224 4.320 0.001 0.000 0.204 374 K C 2.344 178.983 176.600 0.065 0.000 1.052 374 K CA 1.363 57.736 56.287 0.142 0.000 0.945 374 K CB -0.453 32.143 32.500 0.161 0.000 0.722 374 K HN 0.371 nan 8.250 nan 0.000 0.443 375 S N 1.518 117.224 115.700 0.009 0.000 2.382 375 S HA -0.113 4.357 4.470 0.001 0.000 0.228 375 S C 2.101 176.665 174.600 -0.059 0.000 1.027 375 S CA 0.629 58.826 58.200 -0.005 0.000 0.991 375 S CB -0.217 62.999 63.200 0.027 0.000 0.823 375 S HN 0.067 nan 8.310 nan 0.000 0.469 376 I N 2.694 123.151 120.570 -0.188 0.000 2.179 376 I HA -0.079 4.091 4.170 0.001 0.000 0.242 376 I C 2.894 179.004 176.117 -0.012 0.000 1.088 376 I CA 1.568 62.766 61.300 -0.171 0.000 1.357 376 I CB -2.079 35.728 38.000 -0.323 0.000 1.051 376 I HN 0.520 nan 8.210 nan 0.000 0.409 377 G N 0.718 109.551 108.800 0.055 0.000 2.469 377 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 377 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 377 G C 1.441 176.392 174.900 0.086 0.000 1.136 377 G CA 0.500 45.670 45.100 0.118 0.000 0.759 377 G HN 0.376 nan 8.290 nan 0.000 0.562 378 E N 0.532 120.772 120.200 0.066 0.000 2.153 378 E HA -0.071 4.279 4.350 0.001 0.000 0.194 378 E C 2.590 179.233 176.600 0.070 0.000 0.988 378 E CA 0.472 56.910 56.400 0.063 0.000 0.811 378 E CB -0.377 29.357 29.700 0.056 0.000 0.746 378 E HN 0.484 nan 8.360 nan 0.000 0.466 379 L N 0.928 122.191 121.223 0.066 0.000 2.265 379 L HA -0.083 4.258 4.340 0.001 0.000 0.215 379 L C 0.546 177.478 176.870 0.103 0.000 1.117 379 L CA 0.585 55.497 54.840 0.120 0.000 0.782 379 L CB -0.459 41.627 42.059 0.046 0.000 0.914 379 L HN 0.003 nan 8.230 nan 0.000 0.441 380 K N 0.123 120.555 120.400 0.054 0.000 3.257 380 K HA -0.209 4.112 4.320 0.001 0.000 0.270 380 K C -0.239 176.359 176.600 -0.004 0.000 0.984 380 K CA 0.812 57.122 56.287 0.039 0.000 0.739 380 K CB -2.023 30.494 32.500 0.028 0.000 1.351 380 K HN 0.371 nan 8.250 nan 0.000 0.463 381 M N 0.885 120.444 119.600 -0.068 0.000 2.238 381 M HA 0.017 4.497 4.480 0.001 0.000 0.347 381 M C 1.413 177.668 176.300 -0.075 0.000 1.173 381 M CA 0.335 55.511 55.300 -0.207 0.000 1.147 381 M CB 0.558 32.743 32.600 -0.691 0.000 1.547 381 M HN 0.319 nan 8.290 nan 0.000 0.455 382 T N -1.223 113.258 114.554 -0.122 0.000 2.849 382 T HA 0.111 4.461 4.350 0.001 0.000 0.284 382 T C 0.846 175.602 174.700 0.093 0.000 1.004 382 T CA -0.734 61.335 62.100 -0.052 0.000 1.021 382 T CB 1.039 69.777 68.868 -0.217 0.000 1.013 382 T HN 0.742 nan 8.240 nan 0.000 0.527 383 Q N 0.027 119.912 119.800 0.141 0.000 2.181 383 Q HA -0.189 4.151 4.340 0.001 0.000 0.205 383 Q C 2.130 178.167 176.000 0.062 0.000 0.980 383 Q CA 1.882 57.795 55.803 0.183 0.000 0.862 383 Q CB -0.110 28.710 28.738 0.137 0.000 0.905 383 Q HN 0.825 nan 8.270 nan 0.000 0.429 384 E N 0.058 120.271 120.200 0.022 0.000 2.106 384 E HA -0.192 4.159 4.350 0.001 0.000 0.192 384 E C 1.802 178.377 176.600 -0.041 0.000 0.984 384 E CA 1.022 57.419 56.400 -0.005 0.000 0.806 384 E CB 0.075 29.800 29.700 0.042 0.000 0.750 384 E HN 0.378 nan 8.360 nan 0.000 0.458 385 E N -0.196 119.968 120.200 -0.059 0.000 2.106 385 E HA -0.177 4.174 4.350 0.001 0.000 0.192 385 E C 1.688 178.203 176.600 -0.142 0.000 0.984 385 E CA 0.924 57.266 56.400 -0.096 0.000 0.806 385 E CB -0.056 29.557 29.700 -0.144 0.000 0.750 385 E HN 0.302 nan 8.360 nan 0.000 0.458 386 Y N 0.501 120.728 120.300 -0.123 0.000 2.181 386 Y HA -0.187 4.364 4.550 0.001 0.000 0.288 386 Y C 2.354 178.006 175.900 -0.413 0.000 1.146 386 Y CA 1.132 59.129 58.100 -0.171 0.000 1.164 386 Y CB -0.540 37.849 38.460 -0.118 0.000 0.982 386 Y HN 0.054 nan 8.280 nan 0.000 0.515 387 A N -0.030 122.441 122.820 -0.582 0.000 1.877 387 A HA -0.163 4.158 4.320 0.001 0.000 0.216 387 A C 2.279 179.771 177.584 -0.152 0.000 1.186 387 A CA 1.615 53.134 52.037 -0.864 0.000 0.620 387 A CB -1.091 17.513 19.000 -0.659 0.000 0.822 387 A HN 0.466 nan 8.150 nan 0.000 0.443 388 L N -1.300 119.896 121.223 -0.046 0.000 2.017 388 L HA -0.159 4.181 4.340 0.001 0.000 0.208 388 L C 2.553 179.478 176.870 0.092 0.000 1.073 388 L CA 1.102 55.981 54.840 0.065 0.000 0.745 388 L CB -0.432 41.665 42.059 0.062 0.000 0.894 388 L HN 0.429 nan 8.230 nan 0.000 0.432 389 L N -0.520 120.737 121.223 0.056 0.000 2.083 389 L HA -0.193 4.147 4.340 0.001 0.000 0.209 389 L C 2.458 179.408 176.870 0.134 0.000 1.083 389 L CA 2.002 56.892 54.840 0.084 0.000 0.752 389 L CB -0.717 41.372 42.059 0.051 0.000 0.899 389 L HN 0.177 nan 8.230 nan 0.000 0.433 390 T N -0.383 114.258 114.554 0.145 0.000 2.708 390 T HA -0.166 4.185 4.350 0.001 0.000 0.266 390 T C 1.914 176.790 174.700 0.293 0.000 1.037 390 T CA 1.352 63.580 62.100 0.213 0.000 1.146 390 T CB -0.533 68.450 68.868 0.192 0.000 0.865 390 T HN 0.504 nan 8.240 nan 0.000 0.435 391 A N 1.029 124.064 122.820 0.357 0.000 1.908 391 A HA -0.047 4.273 4.320 0.001 0.000 0.218 391 A C 2.286 179.981 177.584 0.186 0.000 1.181 391 A CA 1.301 53.520 52.037 0.303 0.000 0.627 391 A CB -0.819 18.321 19.000 0.233 0.000 0.818 391 A HN 0.529 nan 8.150 nan 0.000 0.445 392 I N -0.733 119.935 120.570 0.162 0.000 2.252 392 I HA -0.200 3.970 4.170 0.001 0.000 0.245 392 I C 2.346 178.539 176.117 0.126 0.000 1.102 392 I CA 0.962 62.341 61.300 0.132 0.000 1.385 392 I CB -0.247 37.826 38.000 0.121 0.000 1.064 392 I HN 0.155 nan 8.210 nan 0.000 0.414 393 V N 1.113 121.110 119.914 0.138 0.000 2.343 393 V HA -0.285 3.836 4.120 0.001 0.000 0.247 393 V C 2.287 178.462 176.094 0.135 0.000 1.051 393 V CA 1.968 64.348 62.300 0.133 0.000 1.036 393 V CB -0.366 31.548 31.823 0.152 0.000 0.654 393 V HN 0.326 nan 8.190 nan 0.000 0.451 394 I N -0.532 120.129 120.570 0.153 0.000 2.226 394 I HA -0.184 3.986 4.170 0.001 0.000 0.245 394 I C 1.333 177.538 176.117 0.148 0.000 1.100 394 I CA 1.443 62.827 61.300 0.139 0.000 1.374 394 I CB -0.130 37.943 38.000 0.122 0.000 1.057 394 I HN 0.199 nan 8.210 nan 0.000 0.413 395 L N 0.988 122.298 121.223 0.145 0.000 2.998 395 L HA 0.153 4.494 4.340 0.001 0.000 0.234 395 L C 0.257 177.200 176.870 0.122 0.000 1.350 395 L CA -0.213 54.718 54.840 0.152 0.000 1.202 395 L CB -0.459 41.687 42.059 0.145 0.000 1.583 395 L HN 0.019 nan 8.230 nan 0.000 0.456 396 S N 1.397 117.166 115.700 0.115 0.000 2.422 396 S HA 0.177 4.648 4.470 0.001 0.000 0.283 396 S C -1.375 173.277 174.600 0.085 0.000 1.163 396 S CA -1.009 57.247 58.200 0.092 0.000 1.054 396 S CB 1.103 64.355 63.200 0.086 0.000 0.967 396 S HN 0.160 nan 8.310 nan 0.000 0.499 397 P HA -0.053 nan 4.420 nan 0.000 0.225 397 P C 0.084 177.419 177.300 0.057 0.000 1.148 397 P CA 0.809 63.946 63.100 0.062 0.000 0.779 397 P CB -0.043 31.688 31.700 0.052 0.000 0.780 398 D N -2.311 118.123 120.400 0.057 0.000 2.388 398 D HA 0.033 4.673 4.640 0.001 0.000 0.221 398 D C 0.473 176.811 176.300 0.063 0.000 1.133 398 D CA -0.217 53.815 54.000 0.052 0.000 0.831 398 D CB -0.301 40.524 40.800 0.042 0.000 0.962 398 D HN -0.120 nan 8.370 nan 0.000 0.502 399 R N 1.609 122.155 120.500 0.077 0.000 2.643 399 R HA 0.113 4.453 4.340 0.001 0.000 0.270 399 R C 0.822 177.188 176.300 0.110 0.000 1.061 399 R CA -0.171 55.983 56.100 0.090 0.000 1.107 399 R CB 0.217 30.576 30.300 0.098 0.000 0.999 399 R HN 0.489 nan 8.270 nan 0.000 0.460 400 Q N 1.063 120.944 119.800 0.135 0.000 2.421 400 Q HA -0.040 4.300 4.340 0.001 0.000 0.255 400 Q C -0.687 175.514 176.000 0.335 0.000 1.013 400 Q CA -0.125 55.797 55.803 0.199 0.000 0.895 400 Q CB 0.374 29.252 28.738 0.232 0.000 1.271 400 Q HN 0.584 nan 8.270 nan 0.000 0.460 401 Y N -0.897 119.417 120.300 0.023 0.000 4.936 401 Y HA -0.195 4.355 4.550 0.001 0.000 0.266 401 Y C -0.244 175.669 175.900 0.022 0.000 0.909 401 Y CA 0.335 58.448 58.100 0.022 0.000 1.828 401 Y CB -1.139 37.337 38.460 0.026 0.000 1.283 401 Y HN 0.620 nan 8.280 nan 0.000 0.511 402 I N 1.623 122.279 120.570 0.143 0.000 2.471 402 I HA 0.002 4.173 4.170 0.001 0.000 0.286 402 I C 1.322 177.469 176.117 0.049 0.000 1.079 402 I CA 0.335 61.689 61.300 0.091 0.000 1.398 402 I CB 1.480 39.527 38.000 0.078 0.000 1.403 402 I HN 0.199 nan 8.210 nan 0.000 0.530 403 K N 2.821 123.243 120.400 0.037 0.000 2.166 403 K HA -0.023 4.297 4.320 0.001 0.000 0.201 403 K C 0.419 177.025 176.600 0.009 0.000 1.052 403 K CA 0.715 57.011 56.287 0.014 0.000 0.969 403 K CB 0.209 32.715 32.500 0.011 0.000 0.761 403 K HN 0.433 nan 8.250 nan 0.000 0.459 404 D N 0.707 121.113 120.400 0.011 0.000 2.485 404 D HA 0.119 4.760 4.640 0.001 0.000 0.256 404 D C 0.426 176.734 176.300 0.013 0.000 1.141 404 D CA -0.120 53.884 54.000 0.006 0.000 0.942 404 D CB 0.358 41.157 40.800 -0.002 0.000 1.003 404 D HN -0.038 nan 8.370 nan 0.000 0.507 405 R N 1.499 122.009 120.500 0.018 0.000 2.094 405 R HA -0.205 4.135 4.340 0.001 0.000 0.239 405 R C 1.577 177.892 176.300 0.024 0.000 1.137 405 R CA 1.646 57.761 56.100 0.025 0.000 0.943 405 R CB 0.152 30.466 30.300 0.023 0.000 0.850 405 R HN 0.397 nan 8.270 nan 0.000 0.433 406 E N -0.190 120.021 120.200 0.017 0.000 2.153 406 E HA -0.168 4.183 4.350 0.001 0.000 0.194 406 E C 1.653 178.263 176.600 0.016 0.000 0.988 406 E CA 1.350 57.760 56.400 0.017 0.000 0.811 406 E CB -0.060 29.647 29.700 0.012 0.000 0.746 406 E HN 0.430 nan 8.360 nan 0.000 0.466 407 A N 0.032 122.858 122.820 0.011 0.000 1.930 407 A HA -0.122 4.198 4.320 0.001 0.000 0.217 407 A C 2.366 179.959 177.584 0.015 0.000 1.175 407 A CA 1.484 53.524 52.037 0.006 0.000 0.627 407 A CB -0.524 18.471 19.000 -0.007 0.000 0.815 407 A HN 0.217 nan 8.150 nan 0.000 0.443 408 V N -0.127 119.802 119.914 0.025 0.000 2.358 408 V HA -0.244 3.877 4.120 0.001 0.000 0.246 408 V C 2.434 178.561 176.094 0.055 0.000 1.047 408 V CA 2.107 64.435 62.300 0.047 0.000 1.035 408 V CB -0.833 31.025 31.823 0.059 0.000 0.658 408 V HN 0.725 nan 8.190 nan 0.000 0.452 409 E N 0.632 120.859 120.200 0.046 0.000 2.085 409 E HA -0.290 4.060 4.350 0.001 0.000 0.194 409 E C 2.223 178.850 176.600 0.045 0.000 0.994 409 E CA 1.637 58.065 56.400 0.047 0.000 0.801 409 E CB -0.047 29.676 29.700 0.038 0.000 0.743 409 E HN 0.600 nan 8.360 nan 0.000 0.453 410 K N 0.054 120.475 120.400 0.036 0.000 2.147 410 K HA -0.104 4.217 4.320 0.001 0.000 0.205 410 K C 2.165 178.788 176.600 0.038 0.000 1.049 410 K CA 0.958 57.264 56.287 0.031 0.000 0.936 410 K CB -0.016 32.497 32.500 0.021 0.000 0.722 410 K HN 0.212 nan 8.250 nan 0.000 0.446 411 L N 0.540 121.791 121.223 0.047 0.000 2.095 411 L HA -0.131 4.209 4.340 0.001 0.000 0.204 411 L C 2.748 179.661 176.870 0.071 0.000 1.080 411 L CA 1.150 56.026 54.840 0.061 0.000 0.759 411 L CB -0.388 41.718 42.059 0.078 0.000 0.914 411 L HN 0.297 nan 8.230 nan 0.000 0.439 412 Q N 0.438 120.284 119.800 0.077 0.000 2.172 412 Q HA -0.223 4.117 4.340 0.001 0.000 0.200 412 Q C 1.944 177.993 176.000 0.080 0.000 0.964 412 Q CA 1.170 57.025 55.803 0.086 0.000 0.855 412 Q CB 0.216 29.008 28.738 0.090 0.000 0.918 412 Q HN 0.433 nan 8.270 nan 0.000 0.444 413 E N 0.236 120.476 120.200 0.067 0.000 2.048 413 E HA -0.207 4.143 4.350 0.001 0.000 0.202 413 E C -0.963 175.668 176.600 0.052 0.000 1.021 413 E CA 2.190 58.626 56.400 0.059 0.000 0.825 413 E CB -0.355 29.371 29.700 0.044 0.000 0.756 413 E HN 0.434 nan 8.360 nan 0.000 0.454 414 P HA -0.131 nan 4.420 nan 0.000 0.221 414 P C 1.146 178.470 177.300 0.041 0.000 1.150 414 P CA 1.154 64.273 63.100 0.031 0.000 0.800 414 P CB 0.018 31.732 31.700 0.024 0.000 0.787 415 L N -1.355 119.906 121.223 0.063 0.000 2.179 415 L HA -0.038 4.302 4.340 0.001 0.000 0.208 415 L C 2.751 179.679 176.870 0.097 0.000 1.096 415 L CA 0.804 55.691 54.840 0.079 0.000 0.779 415 L CB -0.904 41.212 42.059 0.095 0.000 0.922 415 L HN -0.136 nan 8.230 nan 0.000 0.443 416 L N -0.333 120.959 121.223 0.116 0.000 2.046 416 L HA -0.212 4.128 4.340 0.001 0.000 0.208 416 L C 2.222 179.129 176.870 0.061 0.000 1.077 416 L CA 1.065 56.014 54.840 0.183 0.000 0.747 416 L CB -0.518 41.671 42.059 0.216 0.000 0.896 416 L HN 0.296 nan 8.230 nan 0.000 0.432 417 D N -0.515 119.886 120.400 0.002 0.000 2.117 417 D HA -0.156 4.484 4.640 0.001 0.000 0.197 417 D C 2.314 178.557 176.300 -0.096 0.000 0.987 417 D CA 1.121 55.075 54.000 -0.077 0.000 0.829 417 D CB -0.227 40.549 40.800 -0.039 0.000 0.961 417 D HN 0.116 nan 8.370 nan 0.000 0.460 418 V N 1.135 121.028 119.914 -0.034 0.000 2.358 418 V HA -0.194 3.926 4.120 0.001 0.000 0.246 418 V C 2.454 178.535 176.094 -0.021 0.000 1.047 418 V CA 0.977 63.263 62.300 -0.024 0.000 1.035 418 V CB -0.397 31.430 31.823 0.007 0.000 0.658 418 V HN 0.120 nan 8.190 nan 0.000 0.452 419 L N 0.223 121.457 121.223 0.019 0.000 2.046 419 L HA -0.221 4.120 4.340 0.001 0.000 0.208 419 L C 2.494 179.349 176.870 -0.025 0.000 1.077 419 L CA 2.426 57.315 54.840 0.082 0.000 0.747 419 L CB -0.818 41.381 42.059 0.234 0.000 0.896 419 L HN 0.445 nan 8.230 nan 0.000 0.432 420 Q N -0.591 118.956 119.800 -0.422 0.000 2.135 420 Q HA -0.254 4.087 4.340 0.001 0.000 0.204 420 Q C 2.169 177.982 176.000 -0.312 0.000 0.981 420 Q CA 1.970 57.254 55.803 -0.866 0.000 0.856 420 Q CB -0.058 27.876 28.738 -1.340 0.000 0.902 420 Q HN 0.534 nan 8.270 nan 0.000 0.425 421 K N -0.013 120.272 120.400 -0.191 0.000 2.057 421 K HA -0.087 4.234 4.320 0.001 0.000 0.206 421 K C 2.148 178.722 176.600 -0.043 0.000 1.050 421 K CA 1.208 57.434 56.287 -0.103 0.000 0.935 421 K CB -0.090 32.359 32.500 -0.084 0.000 0.715 421 K HN 0.272 nan 8.250 nan 0.000 0.439 422 L N 0.603 121.836 121.223 0.017 0.000 2.042 422 L HA -0.284 4.056 4.340 0.001 0.000 0.210 422 L C 2.647 179.639 176.870 0.202 0.000 1.076 422 L CA 1.049 55.969 54.840 0.133 0.000 0.749 422 L CB -0.683 41.500 42.059 0.206 0.000 0.893 422 L HN 0.329 nan 8.230 nan 0.000 0.432 423 C N 0.051 119.465 119.300 0.190 0.000 2.413 423 C HA -0.179 4.282 4.460 0.001 0.000 0.276 423 C C 2.834 177.918 174.990 0.157 0.000 1.248 423 C CA 0.904 60.099 59.018 0.295 0.000 1.742 423 C CB -0.715 27.270 27.740 0.409 0.000 2.017 423 C HN 0.443 nan 8.230 nan 0.000 0.481 424 K N 0.465 120.897 120.400 0.054 0.000 2.025 424 K HA -0.052 4.269 4.320 0.001 0.000 0.207 424 K C 1.697 178.268 176.600 -0.048 0.000 1.049 424 K CA 1.302 57.590 56.287 0.001 0.000 0.933 424 K CB -0.245 32.236 32.500 -0.032 0.000 0.714 424 K HN 0.449 nan 8.250 nan 0.000 0.438 425 I N 0.362 120.866 120.570 -0.110 0.000 2.226 425 I HA -0.267 3.903 4.170 0.001 0.000 0.245 425 I C 1.828 177.761 176.117 -0.307 0.000 1.100 425 I CA 1.537 62.693 61.300 -0.239 0.000 1.374 425 I CB -0.248 37.545 38.000 -0.345 0.000 1.057 425 I HN 0.222 nan 8.210 nan 0.000 0.413 426 H N -0.589 118.463 119.070 -0.030 0.000 2.512 426 H HA 0.134 4.690 4.556 0.001 0.000 0.279 426 H C 0.511 175.771 175.328 -0.112 0.000 0.999 426 H CA 0.561 56.574 56.048 -0.058 0.000 1.283 426 H CB 0.250 29.985 29.762 -0.046 0.000 1.421 426 H HN 0.279 nan 8.280 nan 0.000 0.554 427 Q N 0.758 120.525 119.800 -0.055 0.000 3.230 427 Q HA 0.120 4.460 4.340 0.001 0.000 0.303 427 Q C -2.144 173.828 176.000 -0.047 0.000 0.884 427 Q CA -1.333 54.402 55.803 -0.113 0.000 0.859 427 Q CB 1.749 30.292 28.738 -0.325 0.000 1.432 427 Q HN 0.344 nan 8.270 nan 0.000 0.403 428 P HA -0.158 nan 4.420 nan 0.000 0.226 428 P C 0.501 177.798 177.300 -0.006 0.000 1.153 428 P CA 1.120 64.208 63.100 -0.019 0.000 0.777 428 P CB 0.430 32.113 31.700 -0.028 0.000 0.794 429 E N -0.834 119.360 120.200 -0.009 0.000 2.442 429 E HA -0.007 4.343 4.350 0.001 0.000 0.195 429 E C 0.485 177.093 176.600 0.014 0.000 1.030 429 E CA 0.219 56.620 56.400 0.001 0.000 0.869 429 E CB -0.376 29.323 29.700 -0.002 0.000 0.857 429 E HN 0.162 nan 8.360 nan 0.000 0.505 430 N N 1.452 120.164 118.700 0.020 0.000 2.706 430 N HA 0.132 4.872 4.740 0.001 0.000 0.240 430 N C -2.147 173.421 175.510 0.096 0.000 1.039 430 N CA -2.343 50.740 53.050 0.056 0.000 0.888 430 N CB 1.376 39.896 38.487 0.054 0.000 1.128 430 N HN -0.246 nan 8.380 nan 0.000 0.512 431 P HA -0.034 nan 4.420 nan 0.000 0.221 431 P C 0.391 177.764 177.300 0.121 0.000 1.150 431 P CA 1.063 64.216 63.100 0.089 0.000 0.800 431 P CB 0.466 32.202 31.700 0.060 0.000 0.787 432 Q N -2.093 117.777 119.800 0.116 0.000 2.451 432 Q HA -0.073 4.268 4.340 0.001 0.000 0.206 432 Q C 1.807 177.886 176.000 0.131 0.000 0.947 432 Q CA 0.437 56.303 55.803 0.106 0.000 0.937 432 Q CB -0.928 27.854 28.738 0.072 0.000 1.025 432 Q HN 0.363 nan 8.270 nan 0.000 0.511 433 H N 0.412 119.533 119.070 0.084 0.000 2.265 433 H HA -0.237 4.320 4.556 0.001 0.000 0.293 433 H C 1.454 176.857 175.328 0.126 0.000 1.089 433 H CA 2.124 58.226 56.048 0.090 0.000 1.244 433 H CB -0.291 29.524 29.762 0.089 0.000 1.355 433 H HN 0.340 nan 8.280 nan 0.000 0.485 434 F N 0.790 120.723 119.950 -0.028 0.000 2.091 434 F HA -0.226 4.302 4.527 0.001 0.000 0.299 434 F C 2.542 178.291 175.800 -0.085 0.000 1.103 434 F CA 1.785 59.742 58.000 -0.073 0.000 1.228 434 F CB -1.103 37.903 39.000 0.011 0.000 0.984 434 F HN 0.293 nan 8.300 nan 0.000 0.477 435 A N -0.578 122.181 122.820 -0.102 0.000 1.902 435 A HA -0.219 4.101 4.320 0.001 0.000 0.217 435 A C 2.382 179.853 177.584 -0.189 0.000 1.181 435 A CA 1.788 53.715 52.037 -0.183 0.000 0.623 435 A CB -1.687 17.291 19.000 -0.038 0.000 0.818 435 A HN 0.579 nan 8.150 nan 0.000 0.443 436 C N -0.786 118.427 119.300 -0.144 0.000 2.429 436 C HA -0.068 4.393 4.460 0.001 0.000 0.277 436 C C 2.567 177.452 174.990 -0.175 0.000 1.262 436 C CA 0.871 59.813 59.018 -0.127 0.000 1.733 436 C CB -1.526 26.161 27.740 -0.088 0.000 2.010 436 C HN 0.626 nan 8.230 nan 0.000 0.483 437 L N 0.290 121.342 121.223 -0.285 0.000 2.017 437 L HA -0.149 4.191 4.340 0.001 0.000 0.208 437 L C 2.593 179.339 176.870 -0.207 0.000 1.073 437 L CA 1.509 56.197 54.840 -0.254 0.000 0.745 437 L CB -0.542 41.342 42.059 -0.291 0.000 0.894 437 L HN 0.415 nan 8.230 nan 0.000 0.432 438 L N -0.767 120.262 121.223 -0.323 0.000 2.191 438 L HA -0.138 4.202 4.340 0.001 0.000 0.212 438 L C 2.564 179.355 176.870 -0.132 0.000 1.103 438 L CA 1.216 55.894 54.840 -0.269 0.000 0.769 438 L CB -1.182 40.629 42.059 -0.413 0.000 0.908 438 L HN 0.346 nan 8.230 nan 0.000 0.438 439 G N -0.207 108.527 108.800 -0.111 0.000 2.432 439 G HA2 -0.266 3.694 3.960 0.001 0.000 0.219 439 G HA3 -0.266 3.694 3.960 0.001 0.000 0.219 439 G C 1.665 176.570 174.900 0.009 0.000 1.135 439 G CA 0.272 45.343 45.100 -0.047 0.000 0.767 439 G HN 0.203 nan 8.290 nan 0.000 0.550 440 R N -0.377 120.146 120.500 0.039 0.000 2.152 440 R HA 0.076 4.416 4.340 0.001 0.000 0.232 440 R C 2.364 178.763 176.300 0.163 0.000 1.117 440 R CA 0.390 56.595 56.100 0.176 0.000 0.981 440 R CB -0.657 29.762 30.300 0.197 0.000 0.870 440 R HN 0.323 nan 8.270 nan 0.000 0.451 441 L N -0.516 120.749 121.223 0.070 0.000 2.141 441 L HA -0.085 4.256 4.340 0.001 0.000 0.209 441 L C 1.901 178.783 176.870 0.018 0.000 1.094 441 L CA 1.786 56.657 54.840 0.052 0.000 0.763 441 L CB -0.943 41.131 42.059 0.024 0.000 0.908 441 L HN 0.144 nan 8.230 nan 0.000 0.437 442 T N -1.286 113.268 114.554 -0.000 0.000 2.812 442 T HA -0.108 4.243 4.350 0.001 0.000 0.264 442 T C 1.708 176.368 174.700 -0.067 0.000 1.042 442 T CA 1.008 63.089 62.100 -0.031 0.000 1.140 442 T CB -0.096 68.752 68.868 -0.033 0.000 0.870 442 T HN 0.401 nan 8.240 nan 0.000 0.445 443 E N 1.040 121.213 120.200 -0.044 0.000 2.110 443 E HA -0.046 4.304 4.350 0.001 0.000 0.193 443 E C 2.199 178.615 176.600 -0.306 0.000 0.988 443 E CA 0.693 57.016 56.400 -0.128 0.000 0.804 443 E CB -0.307 29.434 29.700 0.068 0.000 0.745 443 E HN 0.386 nan 8.360 nan 0.000 0.458 444 L N 0.870 121.959 121.223 -0.223 0.000 2.046 444 L HA -0.190 4.150 4.340 0.001 0.000 0.208 444 L C 2.396 179.218 176.870 -0.080 0.000 1.077 444 L CA 0.897 55.621 54.840 -0.194 0.000 0.747 444 L CB -0.153 41.891 42.059 -0.025 0.000 0.896 444 L HN 0.084 nan 8.230 nan 0.000 0.432 445 R N -0.409 120.047 120.500 -0.072 0.000 2.152 445 R HA -0.125 4.215 4.340 0.001 0.000 0.232 445 R C 2.230 178.483 176.300 -0.077 0.000 1.117 445 R CA 1.653 57.730 56.100 -0.038 0.000 0.981 445 R CB -1.756 28.528 30.300 -0.027 0.000 0.870 445 R HN 0.538 nan 8.270 nan 0.000 0.451 446 T N -1.430 113.001 114.554 -0.206 0.000 2.746 446 T HA -0.101 4.250 4.350 0.001 0.000 0.267 446 T C 1.893 176.444 174.700 -0.248 0.000 1.039 446 T CA 0.947 62.879 62.100 -0.280 0.000 1.142 446 T CB -0.384 68.241 68.868 -0.405 0.000 0.866 446 T HN 0.038 nan 8.240 nan 0.000 0.444 447 F N 2.626 122.446 119.950 -0.215 0.000 2.134 447 F HA 0.064 4.591 4.527 0.000 0.000 0.299 447 F C 2.665 178.420 175.800 -0.074 0.000 1.097 447 F CA 0.922 58.752 58.000 -0.283 0.000 1.264 447 F CB -1.027 37.541 39.000 -0.720 0.000 1.001 447 F HN 0.211 nan 8.300 nan 0.000 0.479 448 N N -0.299 118.496 118.700 0.158 0.000 2.104 448 N HA -0.251 4.489 4.740 0.001 0.000 0.190 448 N C 1.871 177.486 175.510 0.175 0.000 1.024 448 N CA 1.592 54.740 53.050 0.162 0.000 0.853 448 N CB -0.504 38.035 38.487 0.087 0.000 1.008 448 N HN 0.398 nan 8.380 nan 0.000 0.424 449 H N -0.961 118.052 119.070 -0.095 0.000 2.352 449 H HA -0.055 4.501 4.556 0.001 0.000 0.299 449 H C 0.706 175.777 175.328 -0.427 0.000 1.097 449 H CA 2.002 57.863 56.048 -0.312 0.000 1.311 449 H CB 0.029 29.473 29.762 -0.529 0.000 1.377 449 H HN 0.386 nan 8.280 nan 0.000 0.504 450 H N -0.480 118.643 119.070 0.088 0.000 2.486 450 H HA 0.027 4.583 4.556 0.001 0.000 0.284 450 H C 1.633 176.881 175.328 -0.133 0.000 1.103 450 H CA 0.550 56.588 56.048 -0.017 0.000 1.089 450 H CB -0.078 29.735 29.762 0.086 0.000 1.603 450 H HN 0.720 nan 8.280 nan 0.000 0.557 451 H N -0.022 119.016 119.070 -0.054 0.000 2.352 451 H HA -0.051 4.506 4.556 0.001 0.000 0.299 451 H C 1.856 177.071 175.328 -0.190 0.000 1.097 451 H CA 1.321 57.285 56.048 -0.140 0.000 1.311 451 H CB -0.235 29.381 29.762 -0.245 0.000 1.377 451 H HN 0.230 nan 8.280 nan 0.000 0.504 452 A N 1.486 123.906 122.820 -0.666 0.000 1.902 452 A HA -0.184 4.136 4.320 0.001 0.000 0.217 452 A C 2.318 179.799 177.584 -0.171 0.000 1.181 452 A CA 1.686 53.498 52.037 -0.376 0.000 0.623 452 A CB -0.385 18.371 19.000 -0.406 0.000 0.818 452 A HN 0.546 nan 8.150 nan 0.000 0.443 453 E N -0.646 119.458 120.200 -0.161 0.000 2.077 453 E HA -0.165 4.185 4.350 0.001 0.000 0.193 453 E C 1.973 178.446 176.600 -0.212 0.000 0.989 453 E CA 1.390 57.739 56.400 -0.086 0.000 0.800 453 E CB -0.407 29.309 29.700 0.027 0.000 0.746 453 E HN 0.710 nan 8.360 nan 0.000 0.452 454 M N 0.176 119.479 119.600 -0.494 0.000 2.080 454 M HA -0.181 4.299 4.480 0.001 0.000 0.260 454 M C 1.803 178.073 176.300 -0.050 0.000 1.068 454 M CA 1.593 56.439 55.300 -0.757 0.000 1.109 454 M CB 0.013 32.273 32.600 -0.567 0.000 1.342 454 M HN 0.123 nan 8.290 nan 0.000 0.405 455 L N -0.515 120.775 121.223 0.112 0.000 2.072 455 L HA -0.173 4.168 4.340 0.001 0.000 0.205 455 L C 2.402 179.527 176.870 0.424 0.000 1.079 455 L CA 0.702 55.794 54.840 0.419 0.000 0.752 455 L CB -0.533 41.769 42.059 0.405 0.000 0.906 455 L HN 0.359 nan 8.230 nan 0.000 0.436 456 M N -0.487 119.192 119.600 0.132 0.000 2.460 456 M HA -0.083 4.397 4.480 0.001 0.000 0.263 456 M C 2.432 178.652 176.300 -0.134 0.000 1.071 456 M CA 1.267 56.454 55.300 -0.189 0.000 1.096 456 M CB -1.192 31.331 32.600 -0.130 0.000 1.408 456 M HN 0.355 nan 8.290 nan 0.000 0.463 457 S N -1.473 114.301 115.700 0.123 0.000 2.562 457 S HA -0.055 4.415 4.470 0.001 0.000 0.221 457 S C 0.615 175.405 174.600 0.318 0.000 0.975 457 S CA -0.558 57.766 58.200 0.208 0.000 0.918 457 S CB -0.280 63.094 63.200 0.290 0.000 0.772 457 S HN 0.515 nan 8.310 nan 0.000 0.531 458 W N 3.449 124.905 121.300 0.260 0.000 2.257 458 W HA 0.173 4.834 4.660 0.000 0.000 0.337 458 W C -0.056 176.583 176.519 0.199 0.000 1.321 458 W CA -0.169 57.339 57.345 0.270 0.000 1.267 458 W CB 0.322 29.985 29.460 0.339 0.000 1.187 458 W HN 0.254 nan 8.180 nan 0.000 0.565 459 R N 3.924 124.551 120.500 0.213 0.000 2.459 459 R HA 0.276 4.616 4.340 0.001 0.000 0.301 459 R C -0.767 175.619 176.300 0.144 0.000 1.286 459 R CA -0.078 56.107 56.100 0.141 0.000 1.046 459 R CB 0.089 30.419 30.300 0.049 0.000 1.071 459 R HN 0.148 nan 8.270 nan 0.000 0.512 460 V N 2.243 122.165 119.914 0.012 0.000 3.106 460 V HA -0.028 4.093 4.120 0.001 0.000 0.280 460 V C -0.272 175.656 176.094 -0.277 0.000 1.525 460 V CA -0.856 61.322 62.300 -0.202 0.000 0.999 460 V CB 2.532 34.085 31.823 -0.450 0.000 1.186 460 V HN 0.580 nan 8.190 nan 0.000 0.448 461 N N 0.876 119.448 118.700 -0.213 0.000 2.135 461 N HA 0.028 4.768 4.740 0.001 0.000 0.186 461 N C 0.076 175.473 175.510 -0.188 0.000 1.027 461 N CA 1.154 54.125 53.050 -0.130 0.000 0.849 461 N CB 0.200 38.643 38.487 -0.074 0.000 1.002 461 N HN 0.674 nan 8.380 nan 0.000 0.425 462 D N 0.367 120.573 120.400 -0.322 0.000 2.303 462 D HA 0.151 4.791 4.640 0.001 0.000 0.236 462 D C -0.512 175.416 176.300 -0.620 0.000 1.068 462 D CA -0.168 53.654 54.000 -0.296 0.000 0.830 462 D CB 0.748 41.444 40.800 -0.173 0.000 1.109 462 D HN 0.273 nan 8.370 nan 0.000 0.496 463 H N 1.732 120.564 119.070 -0.397 0.000 2.628 463 H HA 0.155 4.712 4.556 0.001 0.000 0.250 463 H C 0.040 175.064 175.328 -0.507 0.000 1.442 463 H CA -0.266 55.381 56.048 -0.669 0.000 1.282 463 H CB 1.001 30.536 29.762 -0.379 0.000 1.487 463 H HN 0.115 nan 8.280 nan 0.000 0.544 464 K N 3.077 123.322 120.400 -0.258 0.000 2.248 464 K HA 0.265 4.585 4.320 0.001 0.000 0.281 464 K C -1.012 175.426 176.600 -0.270 0.000 1.054 464 K CA -0.387 55.803 56.287 -0.162 0.000 0.903 464 K CB 0.495 32.962 32.500 -0.056 0.000 1.077 464 K HN 0.100 nan 8.250 nan 0.000 0.474 465 F N 0.817 120.855 119.950 0.147 0.000 2.509 465 F HA 0.293 4.820 4.527 0.001 0.000 0.334 465 F C 0.967 176.751 175.800 -0.027 0.000 1.060 465 F CA -0.780 57.244 58.000 0.041 0.000 0.997 465 F CB 1.427 40.471 39.000 0.074 0.000 1.271 465 F HN 0.463 nan 8.300 nan 0.000 0.488 466 T N -1.918 112.695 114.554 0.099 0.000 2.913 466 T HA 0.303 4.653 4.350 0.001 0.000 0.287 466 T C -2.175 172.521 174.700 -0.007 0.000 1.008 466 T CA -1.852 60.246 62.100 -0.002 0.000 1.067 466 T CB 1.536 70.356 68.868 -0.081 0.000 0.996 466 T HN 0.245 nan 8.240 nan 0.000 0.513 467 P HA -0.074 nan 4.420 nan 0.000 0.216 467 P C 1.593 178.852 177.300 -0.068 0.000 1.150 467 P CA 0.296 63.380 63.100 -0.026 0.000 0.843 467 P CB -0.024 31.662 31.700 -0.024 0.000 0.787 468 L N -1.024 120.136 121.223 -0.104 0.000 2.046 468 L HA -0.123 4.218 4.340 0.001 0.000 0.208 468 L C 2.159 178.890 176.870 -0.231 0.000 1.077 468 L CA 1.757 56.508 54.840 -0.148 0.000 0.747 468 L CB -1.316 40.647 42.059 -0.160 0.000 0.896 468 L HN -0.099 nan 8.230 nan 0.000 0.432 469 L N -1.891 119.155 121.223 -0.295 0.000 2.093 469 L HA -0.251 4.090 4.340 0.001 0.000 0.208 469 L C 2.592 179.287 176.870 -0.293 0.000 1.085 469 L CA 1.126 55.662 54.840 -0.506 0.000 0.755 469 L CB -0.670 41.048 42.059 -0.567 0.000 0.904 469 L HN 0.360 nan 8.230 nan 0.000 0.435 470 C N -0.122 119.103 119.300 -0.125 0.000 2.413 470 C HA -0.171 4.290 4.460 0.001 0.000 0.277 470 C C 2.672 177.636 174.990 -0.043 0.000 1.265 470 C CA 0.820 59.808 59.018 -0.050 0.000 1.752 470 C CB -0.690 27.057 27.740 0.013 0.000 1.998 470 C HN 0.499 nan 8.230 nan 0.000 0.489 471 E N -0.228 119.933 120.200 -0.064 0.000 2.107 471 E HA -0.076 4.274 4.350 0.001 0.000 0.191 471 E C 2.019 178.594 176.600 -0.041 0.000 0.982 471 E CA 0.807 57.178 56.400 -0.048 0.000 0.809 471 E CB -0.058 29.608 29.700 -0.057 0.000 0.756 471 E HN 0.654 nan 8.360 nan 0.000 0.459 472 I N -0.607 119.917 120.570 -0.076 0.000 2.703 472 I HA -0.128 4.042 4.170 0.001 0.000 0.259 472 I C 1.057 177.255 176.117 0.135 0.000 1.151 472 I CA 0.408 61.688 61.300 -0.033 0.000 1.470 472 I CB 0.280 38.212 38.000 -0.113 0.000 1.112 472 I HN 0.215 nan 8.210 nan 0.000 0.437 473 W N 1.328 122.563 121.300 -0.108 0.000 3.211 473 W HA 0.157 4.817 4.660 0.000 0.000 0.292 473 W C -0.116 176.417 176.519 0.023 0.000 1.268 473 W CA -0.394 56.906 57.345 -0.074 0.000 1.702 473 W CB -0.537 28.831 29.460 -0.154 0.000 1.092 473 W HN 0.074 nan 8.180 nan 0.000 0.643 474 D N 0.484 120.977 120.400 0.153 0.000 3.082 474 D HA -0.128 4.512 4.640 0.001 0.000 0.234 474 D C -0.109 176.203 176.300 0.020 0.000 1.159 474 D CA 1.168 55.204 54.000 0.060 0.000 0.875 474 D CB -1.512 39.312 40.800 0.040 0.000 0.946 474 D HN 0.130 nan 8.370 nan 0.000 0.411 475 V N -3.116 116.780 119.914 -0.030 0.000 3.156 475 V HA 0.740 4.860 4.120 0.001 0.000 0.311 475 V C 0.614 176.717 176.094 0.014 0.000 1.208 475 V CA -0.903 61.339 62.300 -0.098 0.000 1.063 475 V CB 1.869 33.409 31.823 -0.471 0.000 1.098 475 V HN 0.467 nan 8.190 nan 0.000 0.452 476 Q N 0.000 119.880 119.800 0.134 0.000 2.315 476 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 476 Q CA 0.000 55.915 55.803 0.186 0.000 1.022 476 Q CB 0.000 28.897 28.738 0.265 0.000 1.108 476 Q HN 0.000 nan 8.270 nan 0.000 0.481