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_A 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 0.000 176.286 176.300 -0.023 0.000 1.140 247 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 247 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 248 E N 1.466 121.655 120.200 -0.018 0.000 2.312 248 E HA 0.652 4.995 4.350 -0.011 0.000 0.259 248 E C -0.885 175.701 176.600 -0.023 0.000 1.122 248 E CA -0.737 55.653 56.400 -0.016 0.000 0.922 248 E CB 1.688 31.383 29.700 -0.009 0.000 1.109 248 E HN 0.642 nan 8.360 nan 0.000 0.442 249 L N 2.292 123.500 121.223 -0.025 0.000 2.360 249 L HA 0.059 4.392 4.340 -0.011 0.000 0.276 249 L C 1.152 178.003 176.870 -0.032 0.000 1.121 249 L CA -0.059 54.760 54.840 -0.036 0.000 0.845 249 L CB 0.433 42.463 42.059 -0.047 0.000 1.143 249 L HN 0.656 nan 8.230 nan 0.000 0.452 250 T N 0.875 115.409 114.554 -0.033 0.000 2.754 250 T HA 0.198 4.541 4.350 -0.011 0.000 0.286 250 T C -1.729 172.952 174.700 -0.032 0.000 0.997 250 T CA -1.453 60.630 62.100 -0.028 0.000 0.982 250 T CB 1.125 69.977 68.868 -0.025 0.000 1.027 250 T HN 0.338 nan 8.240 nan 0.000 0.529 251 P HA -0.043 nan 4.420 nan 0.000 0.215 251 P C 1.047 178.330 177.300 -0.029 0.000 1.153 251 P CA 1.012 64.100 63.100 -0.020 0.000 0.853 251 P CB -0.048 31.645 31.700 -0.012 0.000 0.788 252 D N -0.841 119.542 120.400 -0.030 0.000 2.117 252 D HA -0.158 4.476 4.640 -0.011 0.000 0.197 252 D C 2.105 178.380 176.300 -0.042 0.000 0.987 252 D CA 1.131 55.110 54.000 -0.035 0.000 0.829 252 D CB -0.547 40.235 40.800 -0.031 0.000 0.961 252 D HN 0.314 nan 8.370 nan 0.000 0.460 253 Q N -0.030 119.743 119.800 -0.046 0.000 2.119 253 Q HA -0.137 4.196 4.340 -0.011 0.000 0.201 253 Q C 2.180 178.124 176.000 -0.093 0.000 0.972 253 Q CA 0.864 56.635 55.803 -0.054 0.000 0.847 253 Q CB -0.074 28.634 28.738 -0.050 0.000 0.903 253 Q HN 0.288 nan 8.270 nan 0.000 0.433 254 Q N -0.172 119.556 119.800 -0.120 0.000 2.124 254 Q HA -0.139 4.195 4.340 -0.011 0.000 0.202 254 Q C 1.936 177.783 176.000 -0.255 0.000 0.977 254 Q CA 1.803 57.461 55.803 -0.243 0.000 0.850 254 Q CB 0.128 28.771 28.738 -0.158 0.000 0.901 254 Q HN 0.307 nan 8.270 nan 0.000 0.429 255 T N 0.711 115.215 114.554 -0.082 0.000 2.737 255 T HA -0.149 4.194 4.350 -0.011 0.000 0.265 255 T C 1.590 176.313 174.700 0.039 0.000 1.038 255 T CA 1.122 63.223 62.100 0.002 0.000 1.144 255 T CB -0.329 68.531 68.868 -0.014 0.000 0.866 255 T HN 0.188 nan 8.240 nan 0.000 0.434 256 L N 1.282 122.508 121.223 0.005 0.000 1.989 256 L HA -0.026 4.308 4.340 -0.011 0.000 0.211 256 L C 2.214 179.152 176.870 0.113 0.000 1.071 256 L CA 1.608 56.485 54.840 0.062 0.000 0.749 256 L CB -1.058 41.015 42.059 0.022 0.000 0.890 256 L HN 0.182 nan 8.230 nan 0.000 0.431 257 L N -0.547 120.681 121.223 0.009 0.000 1.989 257 L HA -0.266 4.067 4.340 -0.011 0.000 0.211 257 L C 2.477 179.416 176.870 0.115 0.000 1.071 257 L CA 2.183 57.029 54.840 0.009 0.000 0.749 257 L CB -1.019 40.980 42.059 -0.101 0.000 0.890 257 L HN 0.505 nan 8.230 nan 0.000 0.431 258 H N -2.447 116.690 119.070 0.112 0.000 2.387 258 H HA -0.195 4.354 4.556 -0.011 0.000 0.299 258 H C 1.938 177.362 175.328 0.160 0.000 1.090 258 H CA 1.372 57.489 56.048 0.114 0.000 1.332 258 H CB -0.134 29.686 29.762 0.097 0.000 1.386 258 H HN 0.416 nan 8.280 nan 0.000 0.516 259 F N 1.086 121.126 119.950 0.150 0.000 2.186 259 F HA -0.181 4.340 4.527 -0.010 0.000 0.299 259 F C 1.991 177.851 175.800 0.100 0.000 1.090 259 F CA 0.787 58.844 58.000 0.096 0.000 1.307 259 F CB -0.095 38.935 39.000 0.050 0.000 1.019 259 F HN 0.043 nan 8.300 nan 0.000 0.489 260 I N -0.186 120.485 120.570 0.168 0.000 2.252 260 I HA -0.273 3.890 4.170 -0.011 0.000 0.245 260 I C 2.309 178.540 176.117 0.191 0.000 1.102 260 I CA 1.147 62.525 61.300 0.130 0.000 1.385 260 I CB -1.171 36.933 38.000 0.173 0.000 1.064 260 I HN 0.201 nan 8.210 nan 0.000 0.414 261 M N 0.423 120.125 119.600 0.170 0.000 2.108 261 M HA -0.202 4.272 4.480 -0.011 0.000 0.261 261 M C 1.905 178.291 176.300 0.144 0.000 1.066 261 M CA 1.605 57.009 55.300 0.174 0.000 1.107 261 M CB -1.339 31.362 32.600 0.167 0.000 1.356 261 M HN 0.172 nan 8.290 nan 0.000 0.406 262 D N 0.060 120.501 120.400 0.069 0.000 2.104 262 D HA -0.105 4.529 4.640 -0.011 0.000 0.194 262 D C 2.065 178.358 176.300 -0.012 0.000 0.994 262 D CA 1.790 55.793 54.000 0.004 0.000 0.830 262 D CB -0.253 40.518 40.800 -0.048 0.000 0.959 262 D HN 0.301 nan 8.370 nan 0.000 0.452 263 S N -0.361 115.308 115.700 -0.052 0.000 2.383 263 S HA -0.161 4.302 4.470 -0.011 0.000 0.227 263 S C 1.928 176.669 174.600 0.234 0.000 1.026 263 S CA 0.410 58.628 58.200 0.030 0.000 0.981 263 S CB -0.497 62.651 63.200 -0.088 0.000 0.818 263 S HN 0.300 nan 8.310 nan 0.000 0.472 264 Y N 3.062 123.464 120.300 0.170 0.000 2.293 264 Y HA -0.022 4.523 4.550 -0.008 0.000 0.291 264 Y C 1.801 177.663 175.900 -0.064 0.000 1.137 264 Y CA 0.975 59.056 58.100 -0.032 0.000 1.202 264 Y CB -0.403 38.038 38.460 -0.031 0.000 0.990 264 Y HN 0.160 nan 8.280 nan 0.000 0.537 265 N N 0.359 119.093 118.700 0.056 0.000 2.573 265 N HA -0.103 4.630 4.740 -0.011 0.000 0.187 265 N C 0.801 176.266 175.510 -0.075 0.000 1.107 265 N CA 0.759 53.800 53.050 -0.014 0.000 0.918 265 N CB -0.124 38.381 38.487 0.030 0.000 0.966 265 N HN 0.397 nan 8.380 nan 0.000 0.448 266 K N 0.624 120.968 120.400 -0.093 0.000 2.522 266 K HA 0.070 4.384 4.320 -0.011 0.000 0.194 266 K C 0.323 176.838 176.600 -0.142 0.000 1.026 266 K CA 0.107 56.338 56.287 -0.094 0.000 1.119 266 K CB 0.260 32.719 32.500 -0.068 0.000 0.856 266 K HN 0.382 nan 8.250 nan 0.000 0.513 267 Q N 0.871 120.547 119.800 -0.207 0.000 2.221 267 Q HA 0.194 4.528 4.340 -0.011 0.000 0.242 267 Q C -0.285 175.620 176.000 -0.157 0.000 0.940 267 Q CA -0.556 55.107 55.803 -0.233 0.000 0.896 267 Q CB 1.309 29.817 28.738 -0.383 0.000 1.226 267 Q HN 0.043 nan 8.270 nan 0.000 0.463 268 R N 1.884 122.305 120.500 -0.132 0.000 2.486 268 R HA -0.036 4.297 4.340 -0.011 0.000 0.303 268 R C -0.215 176.029 176.300 -0.093 0.000 0.958 268 R CA 0.082 56.125 56.100 -0.094 0.000 1.077 268 R CB 0.335 30.588 30.300 -0.079 0.000 0.921 268 R HN 0.491 nan 8.270 nan 0.000 0.406 269 M N 7.192 126.749 119.600 -0.071 0.000 2.260 269 M HA 0.003 4.477 4.480 -0.011 0.000 0.348 269 M C -1.379 174.888 176.300 -0.055 0.000 1.342 269 M CA -1.521 53.742 55.300 -0.061 0.000 1.040 269 M CB 0.373 32.948 32.600 -0.041 0.000 1.810 269 M HN 0.450 nan 8.290 nan 0.000 0.453 270 P HA -0.238 nan 4.420 nan 0.000 0.214 270 P C 1.362 178.643 177.300 -0.031 0.000 1.169 270 P CA 1.459 64.528 63.100 -0.053 0.000 0.908 270 P CB -0.084 31.583 31.700 -0.055 0.000 0.791 271 Q N -0.075 119.713 119.800 -0.020 0.000 2.133 271 Q HA -0.293 4.041 4.340 -0.011 0.000 0.208 271 Q C 2.288 178.288 176.000 0.000 0.000 0.991 271 Q CA 2.295 58.095 55.803 -0.005 0.000 0.867 271 Q CB -0.492 28.245 28.738 -0.002 0.000 0.911 271 Q HN 0.301 nan 8.270 nan 0.000 0.417 272 E N -0.239 119.956 120.200 -0.008 0.000 2.070 272 E HA -0.232 4.112 4.350 -0.011 0.000 0.197 272 E C 1.783 178.387 176.600 0.006 0.000 1.004 272 E CA 1.774 58.172 56.400 -0.003 0.000 0.805 272 E CB -0.222 29.469 29.700 -0.015 0.000 0.744 272 E HN 0.575 nan 8.360 nan 0.000 0.451 273 I N 0.797 121.366 120.570 -0.001 0.000 2.202 273 I HA -0.235 3.929 4.170 -0.011 0.000 0.242 273 I C 2.855 178.994 176.117 0.037 0.000 1.091 273 I CA 1.679 62.985 61.300 0.010 0.000 1.368 273 I CB -0.717 37.277 38.000 -0.010 0.000 1.058 273 I HN 0.279 nan 8.210 nan 0.000 0.410 274 T N -1.620 112.951 114.554 0.029 0.000 2.904 274 T HA -0.048 4.295 4.350 -0.011 0.000 0.267 274 T C 1.795 176.519 174.700 0.039 0.000 1.059 274 T CA 1.039 63.162 62.100 0.039 0.000 1.137 274 T CB -0.413 68.469 68.868 0.023 0.000 0.879 274 T HN 0.154 nan 8.240 nan 0.000 0.467 275 N N 1.479 120.200 118.700 0.034 0.000 2.120 275 N HA -0.037 4.697 4.740 -0.011 0.000 0.188 275 N C 1.792 177.329 175.510 0.044 0.000 1.024 275 N CA 1.121 54.189 53.050 0.031 0.000 0.852 275 N CB -0.337 38.167 38.487 0.028 0.000 1.003 275 N HN 0.488 nan 8.380 nan 0.000 0.424 276 K N 0.796 121.240 120.400 0.073 0.000 2.057 276 K HA -0.000 4.313 4.320 -0.011 0.000 0.206 276 K C 2.005 178.726 176.600 0.201 0.000 1.050 276 K CA 0.749 57.118 56.287 0.137 0.000 0.935 276 K CB -0.142 32.437 32.500 0.131 0.000 0.715 276 K HN 0.131 nan 8.250 nan 0.000 0.439 277 I N 1.171 121.840 120.570 0.165 0.000 2.252 277 I HA -0.290 3.874 4.170 -0.011 0.000 0.245 277 I C 2.127 178.291 176.117 0.077 0.000 1.102 277 I CA 1.022 62.431 61.300 0.183 0.000 1.385 277 I CB -0.116 37.982 38.000 0.163 0.000 1.064 277 I HN 0.113 nan 8.210 nan 0.000 0.414 278 L N 0.317 121.553 121.223 0.022 0.000 2.179 278 L HA -0.141 4.193 4.340 -0.011 0.000 0.208 278 L C 2.519 179.335 176.870 -0.090 0.000 1.096 278 L CA 0.931 55.736 54.840 -0.059 0.000 0.779 278 L CB -0.571 41.419 42.059 -0.115 0.000 0.922 278 L HN 0.156 nan 8.230 nan 0.000 0.443 279 K N 0.764 121.130 120.400 -0.056 0.000 2.034 279 K HA -0.187 4.127 4.320 -0.011 0.000 0.214 279 K C 0.531 177.045 176.600 -0.143 0.000 1.051 279 K CA 1.738 57.981 56.287 -0.073 0.000 0.931 279 K CB 0.207 32.697 32.500 -0.016 0.000 0.715 279 K HN 0.493 nan 8.250 nan 0.000 0.446 280 E N -1.696 118.351 120.200 -0.256 0.000 2.423 280 E HA 0.416 4.760 4.350 -0.011 0.000 0.280 280 E C -1.838 174.438 176.600 -0.540 0.000 1.030 280 E CA -0.938 55.237 56.400 -0.375 0.000 0.812 280 E CB 1.188 30.626 29.700 -0.437 0.000 1.313 280 E HN 0.087 nan 8.360 nan 0.000 0.456 281 A N 1.376 123.961 122.820 -0.393 0.000 2.331 281 A HA 0.610 4.924 4.320 -0.011 0.000 0.283 281 A C -1.131 176.230 177.584 -0.372 0.000 1.142 281 A CA -0.350 51.518 52.037 -0.280 0.000 0.812 281 A CB -0.142 18.795 19.000 -0.105 0.000 1.074 281 A HN 0.396 nan 8.150 nan 0.000 0.497 282 F N 0.549 120.537 119.950 0.064 0.000 2.541 282 F HA 0.530 5.051 4.527 -0.010 0.000 0.331 282 F C 1.196 177.047 175.800 0.086 0.000 1.057 282 F CA -0.282 57.760 58.000 0.070 0.000 0.975 282 F CB 1.691 40.739 39.000 0.079 0.000 1.246 282 F HN 0.652 nan 8.300 nan 0.000 0.484 283 S N 0.462 116.343 115.700 0.303 0.000 2.614 283 S HA 0.464 4.928 4.470 -0.011 0.000 0.265 283 S C 1.025 175.772 174.600 0.245 0.000 1.303 283 S CA -0.267 58.056 58.200 0.206 0.000 1.000 283 S CB 1.177 64.468 63.200 0.152 0.000 0.935 283 S HN 0.851 nan 8.310 nan 0.000 0.551 284 A N 0.579 123.535 122.820 0.227 0.000 1.986 284 A HA -0.137 4.177 4.320 -0.011 0.000 0.220 284 A C 2.091 179.904 177.584 0.382 0.000 1.171 284 A CA 2.024 54.268 52.037 0.345 0.000 0.640 284 A CB -1.147 17.998 19.000 0.242 0.000 0.811 284 A HN 0.965 nan 8.150 nan 0.000 0.451 285 E N -0.045 120.276 120.200 0.200 0.000 2.047 285 E HA -0.145 4.199 4.350 -0.011 0.000 0.191 285 E C 1.932 178.591 176.600 0.098 0.000 0.987 285 E CA 1.540 58.006 56.400 0.109 0.000 0.799 285 E CB -0.191 29.535 29.700 0.044 0.000 0.752 285 E HN 0.717 nan 8.360 nan 0.000 0.449 286 E N -0.244 120.013 120.200 0.095 0.000 2.110 286 E HA -0.155 4.189 4.350 -0.011 0.000 0.193 286 E C 1.811 178.383 176.600 -0.047 0.000 0.988 286 E CA 1.186 57.582 56.400 -0.006 0.000 0.804 286 E CB -0.134 29.568 29.700 0.004 0.000 0.745 286 E HN 0.335 nan 8.360 nan 0.000 0.458 287 N N -0.204 118.567 118.700 0.118 0.000 2.216 287 N HA -0.121 4.613 4.740 -0.011 0.000 0.183 287 N C 1.550 177.063 175.510 0.004 0.000 1.017 287 N CA 0.507 53.654 53.050 0.161 0.000 0.861 287 N CB -0.093 38.656 38.487 0.436 0.000 0.986 287 N HN 0.065 nan 8.380 nan 0.000 0.428 288 F N 1.208 121.021 119.950 -0.228 0.000 2.186 288 F HA -0.044 4.478 4.527 -0.009 0.000 0.299 288 F C 1.889 177.451 175.800 -0.397 0.000 1.090 288 F CA 0.745 58.360 58.000 -0.641 0.000 1.307 288 F CB -0.119 38.465 39.000 -0.694 0.000 1.019 288 F HN -0.022 nan 8.300 nan 0.000 0.489 289 L N 0.280 121.399 121.223 -0.174 0.000 2.109 289 L HA -0.080 4.253 4.340 -0.011 0.000 0.207 289 L C 2.062 178.784 176.870 -0.247 0.000 1.086 289 L CA 1.609 56.323 54.840 -0.210 0.000 0.760 289 L CB -0.689 41.301 42.059 -0.116 0.000 0.910 289 L HN 0.202 nan 8.230 nan 0.000 0.437 290 I N -1.188 119.246 120.570 -0.227 0.000 2.226 290 I HA -0.279 3.884 4.170 -0.011 0.000 0.245 290 I C 2.321 178.318 176.117 -0.201 0.000 1.100 290 I CA 1.139 62.317 61.300 -0.204 0.000 1.374 290 I CB -0.370 37.516 38.000 -0.190 0.000 1.057 290 I HN 0.321 nan 8.210 nan 0.000 0.413 291 L N 0.664 121.728 121.223 -0.264 0.000 2.017 291 L HA -0.221 4.113 4.340 -0.011 0.000 0.208 291 L C 2.718 179.426 176.870 -0.269 0.000 1.073 291 L CA 2.629 57.304 54.840 -0.274 0.000 0.745 291 L CB -1.078 40.719 42.059 -0.438 0.000 0.894 291 L HN 0.461 nan 8.230 nan 0.000 0.432 292 T N -3.663 110.645 114.554 -0.409 0.000 2.821 292 T HA -0.192 4.152 4.350 -0.011 0.000 0.267 292 T C 1.862 176.425 174.700 -0.229 0.000 1.046 292 T CA 1.150 63.057 62.100 -0.323 0.000 1.139 292 T CB -0.590 68.030 68.868 -0.413 0.000 0.871 292 T HN 0.469 nan 8.240 nan 0.000 0.454 293 E N 0.815 120.893 120.200 -0.203 0.000 2.047 293 E HA -0.112 4.231 4.350 -0.011 0.000 0.191 293 E C 2.227 178.747 176.600 -0.132 0.000 0.987 293 E CA 1.120 57.428 56.400 -0.153 0.000 0.799 293 E CB -0.253 29.364 29.700 -0.139 0.000 0.752 293 E HN 0.398 nan 8.360 nan 0.000 0.449 294 M N 0.259 119.784 119.600 -0.125 0.000 2.117 294 M HA -0.121 4.353 4.480 -0.011 0.000 0.262 294 M C 2.370 178.624 176.300 -0.077 0.000 1.065 294 M CA 1.479 56.724 55.300 -0.092 0.000 1.114 294 M CB -1.223 31.325 32.600 -0.087 0.000 1.361 294 M HN 0.130 nan 8.290 nan 0.000 0.408 295 A N -0.570 122.188 122.820 -0.103 0.000 1.968 295 A HA -0.087 4.227 4.320 -0.011 0.000 0.217 295 A C 2.278 179.755 177.584 -0.179 0.000 1.169 295 A CA 1.890 53.863 52.037 -0.106 0.000 0.638 295 A CB -0.904 18.039 19.000 -0.096 0.000 0.812 295 A HN 0.476 nan 8.150 nan 0.000 0.446 296 T N 0.282 114.709 114.554 -0.211 0.000 2.777 296 T HA -0.140 4.204 4.350 -0.011 0.000 0.266 296 T C 1.988 176.605 174.700 -0.137 0.000 1.040 296 T CA 1.236 63.216 62.100 -0.202 0.000 1.141 296 T CB -0.406 68.355 68.868 -0.178 0.000 0.868 296 T HN 0.668 nan 8.240 nan 0.000 0.444 297 N N 0.758 119.396 118.700 -0.104 0.000 2.120 297 N HA -0.207 4.527 4.740 -0.011 0.000 0.188 297 N C 1.926 177.382 175.510 -0.088 0.000 1.024 297 N CA 1.104 54.100 53.050 -0.090 0.000 0.852 297 N CB -0.304 38.137 38.487 -0.077 0.000 1.003 297 N HN 0.519 nan 8.380 nan 0.000 0.424 298 H N 0.833 119.818 119.070 -0.142 0.000 2.352 298 H HA -0.063 4.488 4.556 -0.008 0.000 0.299 298 H C 1.976 177.226 175.328 -0.131 0.000 1.097 298 H CA 1.594 57.558 56.048 -0.140 0.000 1.311 298 H CB 0.129 29.812 29.762 -0.132 0.000 1.377 298 H HN 0.066 nan 8.280 nan 0.000 0.504 299 V N 1.353 121.177 119.914 -0.151 0.000 2.343 299 V HA -0.264 3.850 4.120 -0.011 0.000 0.247 299 V C 2.624 178.602 176.094 -0.193 0.000 1.051 299 V CA 1.978 64.168 62.300 -0.182 0.000 1.036 299 V CB -0.581 31.145 31.823 -0.161 0.000 0.654 299 V HN 0.433 nan 8.190 nan 0.000 0.451 300 Q N -0.381 119.321 119.800 -0.164 0.000 2.084 300 Q HA -0.165 4.168 4.340 -0.011 0.000 0.202 300 Q C 2.340 178.251 176.000 -0.147 0.000 0.978 300 Q CA 1.890 57.612 55.803 -0.134 0.000 0.844 300 Q CB -0.340 28.332 28.738 -0.110 0.000 0.898 300 Q HN 0.560 nan 8.270 nan 0.000 0.426 301 V N 0.793 120.590 119.914 -0.194 0.000 2.427 301 V HA -0.229 3.885 4.120 -0.011 0.000 0.248 301 V C 2.123 178.097 176.094 -0.200 0.000 1.051 301 V CA 1.268 63.450 62.300 -0.197 0.000 1.048 301 V CB -0.483 31.202 31.823 -0.231 0.000 0.666 301 V HN 0.292 nan 8.190 nan 0.000 0.456 302 L N 0.019 121.054 121.223 -0.313 0.000 2.046 302 L HA -0.115 4.219 4.340 -0.011 0.000 0.208 302 L C 2.372 179.185 176.870 -0.095 0.000 1.077 302 L CA 1.784 56.489 54.840 -0.225 0.000 0.747 302 L CB -0.426 41.433 42.059 -0.333 0.000 0.896 302 L HN 0.128 nan 8.230 nan 0.000 0.432 303 V N -0.225 119.618 119.914 -0.119 0.000 2.287 303 V HA -0.263 3.850 4.120 -0.011 0.000 0.248 303 V C 2.637 178.676 176.094 -0.092 0.000 1.053 303 V CA 1.877 64.116 62.300 -0.102 0.000 1.027 303 V CB -0.736 31.042 31.823 -0.075 0.000 0.646 303 V HN 0.462 nan 8.190 nan 0.000 0.447 304 E N -0.414 119.747 120.200 -0.065 0.000 2.077 304 E HA -0.218 4.126 4.350 -0.011 0.000 0.193 304 E C 2.003 178.583 176.600 -0.034 0.000 0.989 304 E CA 1.395 57.767 56.400 -0.047 0.000 0.800 304 E CB -0.516 29.159 29.700 -0.043 0.000 0.746 304 E HN 0.624 nan 8.360 nan 0.000 0.452 305 F N 2.202 122.057 119.950 -0.157 0.000 2.095 305 F HA -0.217 4.299 4.527 -0.017 0.000 0.298 305 F C 2.323 178.027 175.800 -0.160 0.000 1.104 305 F CA 1.900 59.815 58.000 -0.143 0.000 1.232 305 F CB -0.523 38.400 39.000 -0.128 0.000 0.987 305 F HN -0.069 nan 8.300 nan 0.000 0.475 306 T N 0.298 114.720 114.554 -0.220 0.000 2.746 306 T HA -0.210 4.134 4.350 -0.011 0.000 0.267 306 T C 1.905 176.259 174.700 -0.576 0.000 1.039 306 T CA 1.758 63.543 62.100 -0.525 0.000 1.142 306 T CB -0.292 68.208 68.868 -0.614 0.000 0.866 306 T HN 0.210 nan 8.240 nan 0.000 0.444 307 K N 0.750 120.971 120.400 -0.299 0.000 2.211 307 K HA -0.021 4.292 4.320 -0.011 0.000 0.204 307 K C 2.181 178.774 176.600 -0.011 0.000 1.047 307 K CA 0.921 57.173 56.287 -0.058 0.000 0.935 307 K CB 0.041 32.538 32.500 -0.006 0.000 0.728 307 K HN 0.244 nan 8.250 nan 0.000 0.452 308 K N 0.428 120.764 120.400 -0.108 0.000 2.400 308 K HA 0.087 4.401 4.320 -0.011 0.000 0.194 308 K C 0.165 176.788 176.600 0.038 0.000 1.033 308 K CA 0.076 56.352 56.287 -0.018 0.000 1.021 308 K CB 0.176 32.584 32.500 -0.155 0.000 0.808 308 K HN 0.114 nan 8.250 nan 0.000 0.505 309 L N 3.667 124.814 121.223 -0.128 0.000 2.534 309 L HA 0.056 4.389 4.340 -0.011 0.000 0.271 309 L C -2.195 174.731 176.870 0.093 0.000 1.178 309 L CA -1.759 53.046 54.840 -0.058 0.000 0.907 309 L CB -0.266 41.708 42.059 -0.141 0.000 1.164 309 L HN -0.210 nan 8.230 nan 0.000 0.482 310 P HA -0.059 nan 4.420 nan 0.000 0.258 310 P C 0.883 178.225 177.300 0.069 0.000 1.172 310 P CA 1.105 64.236 63.100 0.052 0.000 0.762 310 P CB 0.581 32.281 31.700 0.001 0.000 0.764 311 G N 3.032 111.871 108.800 0.065 0.000 2.241 311 G HA2 -0.397 3.557 3.960 -0.011 0.000 0.244 311 G HA3 -0.397 3.557 3.960 -0.011 0.000 0.244 311 G C 0.915 175.861 174.900 0.076 0.000 0.998 311 G CA 0.215 45.348 45.100 0.055 0.000 0.621 311 G HN 0.489 nan 8.290 nan 0.000 0.519 312 F N 1.496 121.445 119.950 -0.001 0.000 2.120 312 F HA -0.097 4.423 4.527 -0.011 0.000 0.300 312 F C 2.704 178.505 175.800 0.002 0.000 1.095 312 F CA 2.894 60.893 58.000 -0.002 0.000 1.249 312 F CB -0.149 38.840 39.000 -0.018 0.000 0.995 312 F HN 0.297 nan 8.300 nan 0.000 0.480 313 Q N -0.335 119.512 119.800 0.078 0.000 2.181 313 Q HA -0.174 4.159 4.340 -0.011 0.000 0.205 313 Q C 2.297 178.271 176.000 -0.043 0.000 0.980 313 Q CA 2.313 58.122 55.803 0.010 0.000 0.862 313 Q CB -0.497 28.280 28.738 0.066 0.000 0.905 313 Q HN 0.572 nan 8.270 nan 0.000 0.429 314 T N -2.519 112.012 114.554 -0.038 0.000 3.072 314 T HA 0.059 4.402 4.350 -0.011 0.000 0.266 314 T C 0.681 175.347 174.700 -0.057 0.000 1.127 314 T CA -0.038 62.045 62.100 -0.028 0.000 1.107 314 T CB -0.165 68.694 68.868 -0.016 0.000 0.910 314 T HN 0.067 nan 8.240 nan 0.000 0.513 315 L N 2.028 123.165 121.223 -0.144 0.000 2.467 315 L HA 0.276 4.610 4.340 -0.011 0.000 0.270 315 L C 0.601 177.424 176.870 -0.077 0.000 1.205 315 L CA -0.607 54.137 54.840 -0.160 0.000 0.828 315 L CB 0.058 41.919 42.059 -0.331 0.000 1.101 315 L HN 0.227 nan 8.230 nan 0.000 0.479 316 D N -0.012 120.363 120.400 -0.042 0.000 2.533 316 D HA -0.097 4.536 4.640 -0.011 0.000 0.236 316 D C 1.167 177.510 176.300 0.072 0.000 1.137 316 D CA 0.139 54.145 54.000 0.009 0.000 0.867 316 D CB 0.641 41.434 40.800 -0.011 0.000 1.170 316 D HN 0.385 nan 8.370 nan 0.000 0.474 317 H N 2.577 121.602 119.070 -0.076 0.000 2.357 317 H HA -0.130 4.421 4.556 -0.009 0.000 0.296 317 H C 1.538 176.848 175.328 -0.030 0.000 1.108 317 H CA 1.458 57.472 56.048 -0.057 0.000 1.273 317 H CB 0.116 29.863 29.762 -0.026 0.000 1.367 317 H HN 0.527 nan 8.280 nan 0.000 0.498 318 E N 0.342 120.614 120.200 0.119 0.000 2.106 318 E HA -0.110 4.233 4.350 -0.011 0.000 0.192 318 E C 1.833 178.475 176.600 0.070 0.000 0.984 318 E CA 0.826 57.276 56.400 0.084 0.000 0.806 318 E CB -0.152 29.587 29.700 0.066 0.000 0.750 318 E HN 0.511 nan 8.360 nan 0.000 0.458 319 D N 0.707 121.131 120.400 0.040 0.000 2.144 319 D HA -0.112 4.521 4.640 -0.011 0.000 0.200 319 D C 1.978 178.284 176.300 0.010 0.000 0.978 319 D CA 0.732 54.747 54.000 0.025 0.000 0.833 319 D CB -0.144 40.651 40.800 -0.008 0.000 0.961 319 D HN 0.249 nan 8.370 nan 0.000 0.470 320 Q N -0.033 119.724 119.800 -0.073 0.000 2.096 320 Q HA -0.134 4.200 4.340 -0.011 0.000 0.204 320 Q C 2.302 178.408 176.000 0.178 0.000 0.982 320 Q CA 0.793 56.539 55.803 -0.096 0.000 0.850 320 Q CB 0.048 28.621 28.738 -0.276 0.000 0.901 320 Q HN 0.342 nan 8.270 nan 0.000 0.422 321 I N 0.421 121.057 120.570 0.110 0.000 2.179 321 I HA -0.240 3.923 4.170 -0.011 0.000 0.242 321 I C 2.415 178.606 176.117 0.125 0.000 1.088 321 I CA 1.217 62.589 61.300 0.119 0.000 1.357 321 I CB -1.125 36.931 38.000 0.093 0.000 1.051 321 I HN 0.157 nan 8.210 nan 0.000 0.409 322 A N 1.097 123.987 122.820 0.117 0.000 1.940 322 A HA -0.181 4.132 4.320 -0.011 0.000 0.219 322 A C 2.388 180.021 177.584 0.083 0.000 1.176 322 A CA 1.411 53.507 52.037 0.099 0.000 0.631 322 A CB -0.785 18.274 19.000 0.098 0.000 0.814 322 A HN 0.390 nan 8.150 nan 0.000 0.446 323 L N -1.025 120.278 121.223 0.134 0.000 2.027 323 L HA -0.150 4.184 4.340 -0.011 0.000 0.206 323 L C 2.650 179.604 176.870 0.139 0.000 1.074 323 L CA 1.083 56.021 54.840 0.163 0.000 0.745 323 L CB -0.496 41.745 42.059 0.302 0.000 0.898 323 L HN 0.385 nan 8.230 nan 0.000 0.433 324 L N -0.418 120.898 121.223 0.156 0.000 1.994 324 L HA -0.224 4.110 4.340 -0.011 0.000 0.208 324 L C 2.829 179.743 176.870 0.073 0.000 1.071 324 L CA 1.202 56.094 54.840 0.087 0.000 0.745 324 L CB -0.413 41.697 42.059 0.086 0.000 0.892 324 L HN 0.224 nan 8.230 nan 0.000 0.431 325 K N 0.222 120.670 120.400 0.080 0.000 2.057 325 K HA -0.128 4.185 4.320 -0.011 0.000 0.207 325 K C 1.873 178.513 176.600 0.066 0.000 1.049 325 K CA 1.556 57.889 56.287 0.077 0.000 0.931 325 K CB -0.602 31.949 32.500 0.085 0.000 0.714 325 K HN 0.390 nan 8.250 nan 0.000 0.440 326 G N -0.155 108.671 108.800 0.043 0.000 2.484 326 G HA2 -0.154 3.800 3.960 -0.011 0.000 0.218 326 G HA3 -0.154 3.800 3.960 -0.011 0.000 0.218 326 G C 1.412 176.333 174.900 0.035 0.000 1.130 326 G CA 1.068 46.176 45.100 0.015 0.000 0.784 326 G HN 0.473 nan 8.290 nan 0.000 0.543 327 S N -0.459 115.276 115.700 0.058 0.000 2.505 327 S HA 0.495 4.958 4.470 -0.011 0.000 0.216 327 S C 2.375 177.026 174.600 0.085 0.000 1.018 327 S CA 0.950 59.191 58.200 0.068 0.000 0.911 327 S CB 0.318 63.564 63.200 0.076 0.000 0.818 327 S HN 0.383 nan 8.310 nan 0.000 0.497 328 A N 2.146 125.023 122.820 0.095 0.000 1.917 328 A HA 0.001 4.314 4.320 -0.011 0.000 0.219 328 A C 2.274 179.950 177.584 0.153 0.000 1.182 328 A CA 2.012 54.128 52.037 0.132 0.000 0.633 328 A CB -1.216 17.858 19.000 0.123 0.000 0.819 328 A HN 0.432 nan 8.150 nan 0.000 0.448 329 V N -0.062 119.911 119.914 0.098 0.000 2.307 329 V HA -0.267 3.847 4.120 -0.011 0.000 0.245 329 V C 2.421 178.526 176.094 0.019 0.000 1.045 329 V CA 2.315 64.576 62.300 -0.064 0.000 1.024 329 V CB -0.889 30.769 31.823 -0.274 0.000 0.651 329 V HN 0.660 nan 8.190 nan 0.000 0.449 330 E N 0.376 120.615 120.200 0.065 0.000 2.085 330 E HA -0.218 4.126 4.350 -0.011 0.000 0.194 330 E C 2.316 178.978 176.600 0.102 0.000 0.994 330 E CA 1.390 57.842 56.400 0.087 0.000 0.801 330 E CB -0.377 29.355 29.700 0.053 0.000 0.743 330 E HN 0.600 nan 8.360 nan 0.000 0.453 331 A N 1.552 124.439 122.820 0.112 0.000 1.902 331 A HA -0.196 4.117 4.320 -0.011 0.000 0.217 331 A C 2.151 179.775 177.584 0.066 0.000 1.181 331 A CA 1.304 53.433 52.037 0.154 0.000 0.623 331 A CB -0.459 18.670 19.000 0.215 0.000 0.818 331 A HN 0.204 nan 8.150 nan 0.000 0.443 332 M N -1.280 118.263 119.600 -0.094 0.000 2.080 332 M HA -0.143 4.330 4.480 -0.011 0.000 0.260 332 M C 1.902 177.953 176.300 -0.415 0.000 1.068 332 M CA 1.923 56.893 55.300 -0.550 0.000 1.109 332 M CB -0.683 31.613 32.600 -0.506 0.000 1.342 332 M HN 0.391 nan 8.290 nan 0.000 0.405 333 F N 0.305 120.164 119.950 -0.151 0.000 2.186 333 F HA -0.204 4.317 4.527 -0.009 0.000 0.299 333 F C 2.222 178.063 175.800 0.069 0.000 1.090 333 F CA 1.055 58.991 58.000 -0.107 0.000 1.307 333 F CB -1.023 37.741 39.000 -0.393 0.000 1.019 333 F HN 0.181 nan 8.300 nan 0.000 0.489 334 L N 0.353 121.729 121.223 0.254 0.000 2.056 334 L HA -0.134 4.200 4.340 -0.011 0.000 0.207 334 L C 2.490 179.437 176.870 0.129 0.000 1.078 334 L CA 1.631 56.652 54.840 0.301 0.000 0.749 334 L CB -0.700 41.533 42.059 0.289 0.000 0.901 334 L HN -0.051 nan 8.230 nan 0.000 0.433 335 R N -0.415 120.099 120.500 0.023 0.000 2.081 335 R HA -0.076 4.258 4.340 -0.011 0.000 0.235 335 R C 2.235 178.433 176.300 -0.171 0.000 1.131 335 R CA 1.971 58.023 56.100 -0.079 0.000 0.960 335 R CB -0.915 29.320 30.300 -0.108 0.000 0.856 335 R HN 0.465 nan 8.270 nan 0.000 0.436 336 S N 0.210 115.796 115.700 -0.190 0.000 2.382 336 S HA -0.067 4.397 4.470 -0.011 0.000 0.228 336 S C 1.936 176.256 174.600 -0.467 0.000 1.027 336 S CA 1.044 59.090 58.200 -0.256 0.000 0.991 336 S CB -0.392 62.703 63.200 -0.176 0.000 0.823 336 S HN 0.556 nan 8.310 nan 0.000 0.469 337 A N 1.492 124.060 122.820 -0.419 0.000 1.902 337 A HA -0.174 4.140 4.320 -0.011 0.000 0.217 337 A C 2.042 179.497 177.584 -0.214 0.000 1.181 337 A CA 1.723 53.495 52.037 -0.442 0.000 0.623 337 A CB -0.637 18.318 19.000 -0.075 0.000 0.818 337 A HN 0.591 nan 8.150 nan 0.000 0.443 338 E N -0.193 119.838 120.200 -0.283 0.000 2.038 338 E HA -0.208 4.135 4.350 -0.011 0.000 0.195 338 E C 1.900 178.308 176.600 -0.320 0.000 1.000 338 E CA 1.600 57.629 56.400 -0.619 0.000 0.803 338 E CB -0.249 28.871 29.700 -0.966 0.000 0.750 338 E HN 0.653 nan 8.360 nan 0.000 0.448 339 I N 0.274 120.709 120.570 -0.224 0.000 2.226 339 I HA -0.238 3.925 4.170 -0.011 0.000 0.245 339 I C 2.311 178.398 176.117 -0.048 0.000 1.100 339 I CA 0.901 62.127 61.300 -0.123 0.000 1.374 339 I CB -0.296 37.643 38.000 -0.101 0.000 1.057 339 I HN 0.186 nan 8.210 nan 0.000 0.413 340 F N 1.983 121.810 119.950 -0.205 0.000 2.161 340 F HA -0.235 4.285 4.527 -0.012 0.000 0.300 340 F C 2.092 177.872 175.800 -0.034 0.000 1.089 340 F CA 1.693 59.622 58.000 -0.119 0.000 1.282 340 F CB -0.216 38.642 39.000 -0.237 0.000 1.010 340 F HN 0.122 nan 8.300 nan 0.000 0.485 341 N N 0.507 119.258 118.700 0.085 0.000 2.322 341 N HA -0.002 4.731 4.740 -0.011 0.000 0.194 341 N C -0.163 175.352 175.510 0.008 0.000 1.126 341 N CA 0.149 53.234 53.050 0.059 0.000 0.845 341 N CB 0.016 38.605 38.487 0.171 0.000 0.976 341 N HN 0.299 nan 8.380 nan 0.000 0.475 342 K N 1.753 122.133 120.400 -0.034 0.000 2.368 342 K HA 0.064 4.378 4.320 -0.011 0.000 0.282 342 K C 0.409 176.987 176.600 -0.036 0.000 1.035 342 K CA -0.106 56.166 56.287 -0.025 0.000 0.973 342 K CB 1.031 33.507 32.500 -0.041 0.000 0.957 342 K HN -0.065 nan 8.250 nan 0.000 0.474 343 K N 3.650 124.040 120.400 -0.017 0.000 2.484 343 K HA 0.034 4.348 4.320 -0.011 0.000 0.280 343 K C -0.649 175.929 176.600 -0.038 0.000 1.013 343 K CA 0.402 56.673 56.287 -0.027 0.000 1.029 343 K CB 0.294 32.786 32.500 -0.015 0.000 0.902 343 K HN 0.407 nan 8.250 nan 0.000 0.481 344 L N 5.228 126.420 121.223 -0.052 0.000 2.309 344 L HA 0.532 4.866 4.340 -0.011 0.000 0.261 344 L C -1.997 174.793 176.870 -0.134 0.000 1.021 344 L CA -2.702 52.104 54.840 -0.056 0.000 0.823 344 L CB 1.734 43.792 42.059 -0.002 0.000 1.366 344 L HN 0.640 nan 8.230 nan 0.000 0.423 345 P HA 0.022 nan 4.420 nan 0.000 0.269 345 P C -0.617 176.447 177.300 -0.394 0.000 1.211 345 P CA -0.096 62.733 63.100 -0.452 0.000 0.781 345 P CB 0.336 31.503 31.700 -0.888 0.000 0.877 346 S N 1.148 116.705 115.700 -0.239 0.000 2.593 346 S HA 0.231 4.694 4.470 -0.011 0.000 0.300 346 S C 1.644 176.228 174.600 -0.027 0.000 1.267 346 S CA 1.179 59.314 58.200 -0.108 0.000 1.065 346 S CB -0.699 62.460 63.200 -0.069 0.000 0.807 346 S HN 0.923 nan 8.310 nan 0.000 0.499 347 G N 2.784 111.598 108.800 0.023 0.000 2.245 347 G HA2 -0.334 3.619 3.960 -0.011 0.000 0.264 347 G HA3 -0.334 3.619 3.960 -0.011 0.000 0.264 347 G C 0.640 175.631 174.900 0.152 0.000 0.985 347 G CA 0.779 45.926 45.100 0.079 0.000 0.625 347 G HN 0.761 nan 8.290 nan 0.000 0.536 348 H N 0.916 119.961 119.070 -0.042 0.000 2.387 348 H HA 0.104 4.653 4.556 -0.011 0.000 0.299 348 H C 2.862 178.149 175.328 -0.068 0.000 1.090 348 H CA 1.742 57.763 56.048 -0.045 0.000 1.332 348 H CB -0.355 29.383 29.762 -0.041 0.000 1.386 348 H HN 0.452 nan 8.280 nan 0.000 0.516 349 S N 0.149 115.864 115.700 0.025 0.000 2.428 349 S HA -0.105 4.358 4.470 -0.011 0.000 0.230 349 S C 1.471 176.010 174.600 -0.102 0.000 1.014 349 S CA 1.060 59.192 58.200 -0.113 0.000 0.957 349 S CB -0.002 63.090 63.200 -0.179 0.000 0.784 349 S HN 0.433 nan 8.310 nan 0.000 0.499 350 D N 1.308 121.685 120.400 -0.038 0.000 2.117 350 D HA -0.032 4.601 4.640 -0.011 0.000 0.198 350 D C 1.817 178.109 176.300 -0.012 0.000 0.982 350 D CA 0.545 54.531 54.000 -0.025 0.000 0.828 350 D CB -0.336 40.459 40.800 -0.008 0.000 0.967 350 D HN 0.204 nan 8.370 nan 0.000 0.464 351 L N 0.361 121.580 121.223 -0.007 0.000 2.109 351 L HA -0.018 4.315 4.340 -0.011 0.000 0.207 351 L C 2.019 178.898 176.870 0.015 0.000 1.086 351 L CA 1.059 55.892 54.840 -0.012 0.000 0.760 351 L CB -0.573 41.452 42.059 -0.057 0.000 0.910 351 L HN 0.007 nan 8.230 nan 0.000 0.437 352 L N -0.196 121.035 121.223 0.013 0.000 2.017 352 L HA -0.218 4.115 4.340 -0.011 0.000 0.208 352 L C 2.498 179.485 176.870 0.195 0.000 1.073 352 L CA 2.202 57.084 54.840 0.071 0.000 0.745 352 L CB -0.728 41.334 42.059 0.007 0.000 0.894 352 L HN 0.536 nan 8.230 nan 0.000 0.432 353 E N -0.540 119.763 120.200 0.170 0.000 2.077 353 E HA -0.239 4.105 4.350 -0.011 0.000 0.193 353 E C 2.069 178.757 176.600 0.147 0.000 0.989 353 E CA 1.172 57.736 56.400 0.273 0.000 0.800 353 E CB -0.219 29.536 29.700 0.091 0.000 0.746 353 E HN 0.606 nan 8.360 nan 0.000 0.452 354 A N 1.491 124.354 122.820 0.071 0.000 1.877 354 A HA -0.185 4.129 4.320 -0.011 0.000 0.216 354 A C 2.212 179.862 177.584 0.111 0.000 1.186 354 A CA 1.371 53.442 52.037 0.057 0.000 0.620 354 A CB -0.466 18.549 19.000 0.025 0.000 0.822 354 A HN 0.137 nan 8.150 nan 0.000 0.443 355 R N -0.260 120.318 120.500 0.130 0.000 2.073 355 R HA -0.065 4.268 4.340 -0.011 0.000 0.234 355 R C 2.042 178.475 176.300 0.222 0.000 1.134 355 R CA 1.566 57.757 56.100 0.151 0.000 0.952 355 R CB -0.981 29.402 30.300 0.138 0.000 0.850 355 R HN 0.673 nan 8.270 nan 0.000 0.433 356 I N 0.196 120.954 120.570 0.313 0.000 2.202 356 I HA -0.243 3.921 4.170 -0.011 0.000 0.242 356 I C 2.779 179.105 176.117 0.347 0.000 1.091 356 I CA 1.074 62.605 61.300 0.384 0.000 1.368 356 I CB -0.333 37.995 38.000 0.546 0.000 1.058 356 I HN 0.131 nan 8.210 nan 0.000 0.410 357 R N 1.182 121.930 120.500 0.413 0.000 2.127 357 R HA -0.155 4.179 4.340 -0.011 0.000 0.238 357 R C 1.097 177.483 176.300 0.145 0.000 1.134 357 R CA 1.521 57.818 56.100 0.327 0.000 0.975 357 R CB -0.057 30.367 30.300 0.207 0.000 0.865 357 R HN 0.397 nan 8.270 nan 0.000 0.447 358 N N -0.156 118.618 118.700 0.123 0.000 2.238 358 N HA -0.017 4.716 4.740 -0.011 0.000 0.222 358 N C 0.839 176.394 175.510 0.075 0.000 1.133 358 N CA 0.527 53.619 53.050 0.071 0.000 0.854 358 N CB 1.143 39.670 38.487 0.068 0.000 1.041 358 N HN 0.256 nan 8.380 nan 0.000 0.510 359 S N -0.723 115.031 115.700 0.091 0.000 2.453 359 S HA 0.095 4.559 4.470 -0.011 0.000 0.231 359 S C 1.537 176.187 174.600 0.083 0.000 1.005 359 S CA 1.229 59.539 58.200 0.183 0.000 0.949 359 S CB 0.202 63.601 63.200 0.331 0.000 0.774 359 S HN 0.363 nan 8.310 nan 0.000 0.510 360 G N 0.521 109.113 108.800 -0.345 0.000 2.813 360 G HA2 -0.077 3.877 3.960 -0.011 0.000 0.194 360 G HA3 -0.077 3.877 3.960 -0.011 0.000 0.194 360 G C 0.031 174.151 174.900 -1.300 0.000 1.010 360 G CA -0.137 44.534 45.100 -0.715 0.000 0.771 360 G HN 0.509 nan 8.290 nan 0.000 0.485 361 I N 2.857 122.504 120.570 -1.538 0.000 2.815 361 I HA 0.321 4.484 4.170 -0.011 0.000 0.291 361 I C 0.550 176.475 176.117 -0.319 0.000 1.209 361 I CA 0.317 61.065 61.300 -0.920 0.000 1.431 361 I CB 0.966 38.617 38.000 -0.582 0.000 1.351 361 I HN 0.172 nan 8.210 nan 0.000 0.585 362 S N 5.992 121.654 115.700 -0.063 0.000 2.562 362 S HA -0.011 4.453 4.470 -0.011 0.000 0.281 362 S C 1.013 175.622 174.600 0.014 0.000 1.333 362 S CA -0.437 57.779 58.200 0.027 0.000 1.052 362 S CB 0.718 64.012 63.200 0.156 0.000 0.884 362 S HN 0.687 nan 8.310 nan 0.000 0.506 363 D N 2.163 122.544 120.400 -0.032 0.000 2.221 363 D HA -0.209 4.424 4.640 -0.011 0.000 0.204 363 D C 1.422 177.665 176.300 -0.096 0.000 0.982 363 D CA 0.865 54.843 54.000 -0.038 0.000 0.857 363 D CB -0.337 40.443 40.800 -0.034 0.000 0.934 363 D HN 0.786 nan 8.370 nan 0.000 0.475 364 E N -0.425 119.652 120.200 -0.205 0.000 2.130 364 E HA -0.233 4.110 4.350 -0.011 0.000 0.196 364 E C 1.052 177.317 176.600 -0.558 0.000 0.998 364 E CA 1.107 57.242 56.400 -0.442 0.000 0.806 364 E CB -0.091 29.198 29.700 -0.686 0.000 0.738 364 E HN 0.425 nan 8.360 nan 0.000 0.459 365 Y N -0.969 119.302 120.300 -0.047 0.000 2.458 365 Y HA 0.210 4.754 4.550 -0.010 0.000 0.254 365 Y C 1.659 177.527 175.900 -0.054 0.000 1.120 365 Y CA -0.168 57.906 58.100 -0.044 0.000 1.282 365 Y CB 0.186 38.640 38.460 -0.010 0.000 1.109 365 Y HN 0.035 nan 8.280 nan 0.000 0.526 366 I N -0.173 120.434 120.570 0.061 0.000 2.142 366 I HA -0.312 3.851 4.170 -0.011 0.000 0.240 366 I C 2.120 178.291 176.117 0.090 0.000 1.078 366 I CA 1.951 63.291 61.300 0.066 0.000 1.343 366 I CB -0.445 37.642 38.000 0.144 0.000 1.046 366 I HN 0.182 nan 8.210 nan 0.000 0.405 367 T N 0.825 115.424 114.554 0.075 0.000 2.652 367 T HA -0.109 4.235 4.350 -0.011 0.000 0.267 367 T C -0.403 174.320 174.700 0.038 0.000 1.039 367 T CA 1.404 63.550 62.100 0.077 0.000 1.153 367 T CB -1.724 67.159 68.868 0.025 0.000 0.863 367 T HN 0.240 nan 8.240 nan 0.000 0.428 368 P HA -0.090 nan 4.420 nan 0.000 0.216 368 P C 1.762 179.094 177.300 0.053 0.000 1.150 368 P CA 1.070 64.150 63.100 -0.033 0.000 0.843 368 P CB -0.187 31.438 31.700 -0.124 0.000 0.787 369 M N -2.022 117.559 119.600 -0.032 0.000 2.077 369 M HA -0.149 4.324 4.480 -0.011 0.000 0.261 369 M C 1.649 177.515 176.300 -0.724 0.000 1.070 369 M CA 2.055 57.137 55.300 -0.364 0.000 1.125 369 M CB -0.469 31.805 32.600 -0.544 0.000 1.339 369 M HN -0.214 nan 8.290 nan 0.000 0.409 370 F N 0.026 119.769 119.950 -0.345 0.000 2.293 370 F HA -0.105 4.415 4.527 -0.011 0.000 0.300 370 F C 2.991 178.713 175.800 -0.130 0.000 1.086 370 F CA 1.400 59.216 58.000 -0.307 0.000 1.375 370 F CB -1.112 37.809 39.000 -0.133 0.000 1.045 370 F HN 0.297 nan 8.300 nan 0.000 0.516 371 S N 0.005 115.769 115.700 0.107 0.000 2.356 371 S HA -0.258 4.205 4.470 -0.011 0.000 0.223 371 S C 2.140 176.826 174.600 0.144 0.000 1.032 371 S CA 1.318 59.587 58.200 0.116 0.000 1.005 371 S CB -0.708 62.547 63.200 0.093 0.000 0.867 371 S HN 0.333 nan 8.310 nan 0.000 0.449 372 F N 1.390 121.352 119.950 0.019 0.000 2.102 372 F HA -0.025 4.495 4.527 -0.012 0.000 0.298 372 F C 1.855 177.745 175.800 0.151 0.000 1.105 372 F CA 1.455 59.507 58.000 0.086 0.000 1.239 372 F CB -0.819 38.287 39.000 0.177 0.000 0.991 372 F HN 0.256 nan 8.300 nan 0.000 0.474 373 Y N 0.537 120.705 120.300 -0.219 0.000 2.274 373 Y HA -0.156 4.388 4.550 -0.010 0.000 0.290 373 Y C 2.325 178.163 175.900 -0.103 0.000 1.145 373 Y CA 1.091 59.010 58.100 -0.301 0.000 1.203 373 Y CB -1.303 36.881 38.460 -0.460 0.000 0.984 373 Y HN 0.034 nan 8.280 nan 0.000 0.533 374 K N 0.004 120.495 120.400 0.152 0.000 2.025 374 K HA -0.104 4.209 4.320 -0.011 0.000 0.207 374 K C 2.506 179.155 176.600 0.082 0.000 1.049 374 K CA 1.285 57.672 56.287 0.167 0.000 0.933 374 K CB -0.779 31.819 32.500 0.164 0.000 0.714 374 K HN 0.177 nan 8.250 nan 0.000 0.438 375 S N 0.390 116.107 115.700 0.027 0.000 2.400 375 S HA -0.107 4.356 4.470 -0.011 0.000 0.232 375 S C 1.831 176.407 174.600 -0.040 0.000 1.025 375 S CA 0.921 59.127 58.200 0.011 0.000 0.993 375 S CB -0.213 63.015 63.200 0.046 0.000 0.808 375 S HN 0.140 nan 8.310 nan 0.000 0.478 376 I N 1.802 122.277 120.570 -0.157 0.000 2.163 376 I HA -0.041 4.122 4.170 -0.011 0.000 0.240 376 I C 2.878 179.012 176.117 0.029 0.000 1.081 376 I CA 1.504 62.729 61.300 -0.125 0.000 1.353 376 I CB -2.067 35.786 38.000 -0.244 0.000 1.054 376 I HN 0.491 nan 8.210 nan 0.000 0.407 377 G N 0.594 109.446 108.800 0.088 0.000 2.462 377 G HA2 -0.239 3.714 3.960 -0.011 0.000 0.220 377 G HA3 -0.239 3.714 3.960 -0.011 0.000 0.220 377 G C 1.526 176.485 174.900 0.098 0.000 1.121 377 G CA 0.487 45.666 45.100 0.132 0.000 0.758 377 G HN 0.466 nan 8.290 nan 0.000 0.559 378 E N -0.203 120.043 120.200 0.077 0.000 2.204 378 E HA 0.017 4.360 4.350 -0.011 0.000 0.194 378 E C 2.302 178.944 176.600 0.071 0.000 0.989 378 E CA 0.234 56.673 56.400 0.066 0.000 0.824 378 E CB -0.121 29.613 29.700 0.058 0.000 0.756 378 E HN 0.404 nan 8.360 nan 0.000 0.477 379 L N 0.362 121.634 121.223 0.082 0.000 2.465 379 L HA -0.038 4.296 4.340 -0.011 0.000 0.224 379 L C 0.209 177.170 176.870 0.151 0.000 1.145 379 L CA 0.156 55.080 54.840 0.140 0.000 0.834 379 L CB -0.019 42.104 42.059 0.106 0.000 0.944 379 L HN -0.041 nan 8.230 nan 0.000 0.451 380 K N 0.706 121.165 120.400 0.097 0.000 3.311 380 K HA -0.196 4.117 4.320 -0.011 0.000 0.270 380 K C -0.154 176.514 176.600 0.115 0.000 0.927 380 K CA 0.883 57.227 56.287 0.094 0.000 0.706 380 K CB -1.487 31.045 32.500 0.054 0.000 1.418 380 K HN 0.261 nan 8.250 nan 0.000 0.459 381 M N 0.418 120.044 119.600 0.042 0.000 2.245 381 M HA 0.035 4.508 4.480 -0.011 0.000 0.344 381 M C 1.272 177.557 176.300 -0.026 0.000 1.170 381 M CA 0.323 55.559 55.300 -0.107 0.000 1.135 381 M CB 0.659 32.844 32.600 -0.691 0.000 1.574 381 M HN 0.422 nan 8.290 nan 0.000 0.452 382 T N -0.959 113.574 114.554 -0.034 0.000 2.847 382 T HA 0.165 4.509 4.350 -0.011 0.000 0.279 382 T C 0.981 175.734 174.700 0.088 0.000 0.984 382 T CA -0.704 61.390 62.100 -0.011 0.000 0.988 382 T CB 0.829 69.590 68.868 -0.178 0.000 1.040 382 T HN 0.825 nan 8.240 nan 0.000 0.528 383 Q N 0.282 120.160 119.800 0.131 0.000 2.135 383 Q HA -0.207 4.127 4.340 -0.011 0.000 0.204 383 Q C 1.664 177.690 176.000 0.045 0.000 0.981 383 Q CA 1.812 57.715 55.803 0.167 0.000 0.856 383 Q CB -0.469 28.343 28.738 0.122 0.000 0.902 383 Q HN 0.789 nan 8.270 nan 0.000 0.425 384 E N 1.352 121.553 120.200 0.001 0.000 2.106 384 E HA -0.144 4.199 4.350 -0.011 0.000 0.192 384 E C 1.779 178.344 176.600 -0.058 0.000 0.984 384 E CA 1.478 57.862 56.400 -0.026 0.000 0.806 384 E CB 0.047 29.742 29.700 -0.008 0.000 0.750 384 E HN 0.531 nan 8.360 nan 0.000 0.458 385 E N -0.572 119.586 120.200 -0.069 0.000 2.072 385 E HA -0.170 4.174 4.350 -0.011 0.000 0.191 385 E C 1.704 178.207 176.600 -0.162 0.000 0.985 385 E CA 0.887 57.223 56.400 -0.107 0.000 0.801 385 E CB -0.169 29.460 29.700 -0.118 0.000 0.750 385 E HN 0.317 nan 8.360 nan 0.000 0.452 386 Y N 0.679 120.909 120.300 -0.117 0.000 2.181 386 Y HA -0.221 4.322 4.550 -0.011 0.000 0.288 386 Y C 2.355 177.987 175.900 -0.447 0.000 1.146 386 Y CA 1.156 59.147 58.100 -0.181 0.000 1.164 386 Y CB -0.623 37.765 38.460 -0.119 0.000 0.982 386 Y HN 0.060 nan 8.280 nan 0.000 0.515 387 A N 0.016 122.494 122.820 -0.570 0.000 1.877 387 A HA -0.151 4.162 4.320 -0.011 0.000 0.216 387 A C 2.286 179.758 177.584 -0.186 0.000 1.186 387 A CA 1.663 53.199 52.037 -0.835 0.000 0.620 387 A CB -1.107 17.555 19.000 -0.562 0.000 0.822 387 A HN 0.448 nan 8.150 nan 0.000 0.443 388 L N -1.286 119.894 121.223 -0.071 0.000 2.017 388 L HA -0.165 4.169 4.340 -0.011 0.000 0.208 388 L C 2.560 179.467 176.870 0.062 0.000 1.073 388 L CA 1.037 55.900 54.840 0.038 0.000 0.745 388 L CB -0.526 41.554 42.059 0.035 0.000 0.894 388 L HN 0.386 nan 8.230 nan 0.000 0.432 389 L N -0.383 120.856 121.223 0.026 0.000 2.083 389 L HA -0.199 4.135 4.340 -0.011 0.000 0.209 389 L C 2.526 179.454 176.870 0.097 0.000 1.083 389 L CA 2.003 56.874 54.840 0.052 0.000 0.752 389 L CB -0.739 41.334 42.059 0.024 0.000 0.899 389 L HN 0.197 nan 8.230 nan 0.000 0.433 390 T N -0.492 114.122 114.554 0.100 0.000 2.684 390 T HA -0.214 4.129 4.350 -0.011 0.000 0.267 390 T C 1.893 176.738 174.700 0.241 0.000 1.036 390 T CA 1.455 63.650 62.100 0.158 0.000 1.148 390 T CB -0.551 68.393 68.868 0.126 0.000 0.863 390 T HN 0.499 nan 8.240 nan 0.000 0.436 391 A N 0.825 123.832 122.820 0.312 0.000 1.933 391 A HA -0.004 4.310 4.320 -0.011 0.000 0.218 391 A C 2.296 179.978 177.584 0.164 0.000 1.175 391 A CA 1.165 53.375 52.037 0.288 0.000 0.628 391 A CB -0.772 18.371 19.000 0.238 0.000 0.814 391 A HN 0.522 nan 8.150 nan 0.000 0.444 392 I N -0.688 119.964 120.570 0.136 0.000 2.226 392 I HA -0.205 3.958 4.170 -0.011 0.000 0.245 392 I C 2.359 178.535 176.117 0.098 0.000 1.100 392 I CA 0.988 62.352 61.300 0.106 0.000 1.374 392 I CB -0.229 37.827 38.000 0.093 0.000 1.057 392 I HN 0.155 nan 8.210 nan 0.000 0.413 393 V N 1.080 121.057 119.914 0.105 0.000 2.295 393 V HA -0.295 3.819 4.120 -0.011 0.000 0.246 393 V C 2.290 178.442 176.094 0.097 0.000 1.049 393 V CA 2.027 64.384 62.300 0.095 0.000 1.024 393 V CB -0.392 31.494 31.823 0.106 0.000 0.648 393 V HN 0.320 nan 8.190 nan 0.000 0.447 394 I N -0.450 120.190 120.570 0.118 0.000 2.226 394 I HA -0.199 3.965 4.170 -0.011 0.000 0.245 394 I C 1.441 177.628 176.117 0.116 0.000 1.100 394 I CA 1.475 62.837 61.300 0.104 0.000 1.374 394 I CB -0.169 37.885 38.000 0.091 0.000 1.057 394 I HN 0.204 nan 8.210 nan 0.000 0.413 395 L N 0.843 122.138 121.223 0.119 0.000 2.939 395 L HA 0.131 4.465 4.340 -0.011 0.000 0.239 395 L C 0.327 177.257 176.870 0.099 0.000 1.325 395 L CA -0.213 54.706 54.840 0.131 0.000 1.170 395 L CB -0.618 41.518 42.059 0.129 0.000 1.538 395 L HN 0.027 nan 8.230 nan 0.000 0.452 396 S N 2.045 117.797 115.700 0.086 0.000 2.422 396 S HA 0.158 4.622 4.470 -0.011 0.000 0.283 396 S C -1.213 173.419 174.600 0.053 0.000 1.163 396 S CA -0.941 57.295 58.200 0.061 0.000 1.054 396 S CB 0.886 64.114 63.200 0.047 0.000 0.967 396 S HN 0.206 nan 8.310 nan 0.000 0.499 397 P HA -0.008 nan 4.420 nan 0.000 0.237 397 P C 0.133 177.449 177.300 0.027 0.000 1.178 397 P CA 0.599 63.722 63.100 0.040 0.000 0.766 397 P CB -0.055 31.668 31.700 0.038 0.000 0.876 398 D N -2.189 118.223 120.400 0.020 0.000 2.388 398 D HA 0.079 4.713 4.640 -0.011 0.000 0.221 398 D C 0.694 176.989 176.300 -0.009 0.000 1.133 398 D CA -0.495 53.511 54.000 0.009 0.000 0.831 398 D CB -0.350 40.455 40.800 0.009 0.000 0.962 398 D HN -0.184 nan 8.370 nan 0.000 0.502 399 R N 0.787 121.279 120.500 -0.014 0.000 2.784 399 R HA 0.196 4.529 4.340 -0.011 0.000 0.266 399 R C 0.183 176.416 176.300 -0.111 0.000 1.044 399 R CA -0.099 55.969 56.100 -0.054 0.000 1.151 399 R CB 0.048 30.331 30.300 -0.028 0.000 1.037 399 R HN 0.204 nan 8.270 nan 0.000 0.478 400 Q N 1.777 121.419 119.800 -0.262 0.000 2.314 400 Q HA 0.090 4.423 4.340 -0.011 0.000 0.258 400 Q C -0.575 175.087 176.000 -0.563 0.000 0.954 400 Q CA 0.127 55.636 55.803 -0.490 0.000 0.890 400 Q CB 0.360 28.574 28.738 -0.873 0.000 1.210 400 Q HN 0.544 nan 8.270 nan 0.000 0.410 401 Y N -0.523 119.793 120.300 0.027 0.000 4.786 401 Y HA -0.234 4.309 4.550 -0.011 0.000 0.243 401 Y C -0.371 175.545 175.900 0.027 0.000 1.027 401 Y CA -0.331 57.784 58.100 0.025 0.000 2.052 401 Y CB -2.239 36.237 38.460 0.027 0.000 1.578 401 Y HN 0.490 nan 8.280 nan 0.000 0.655 402 I N 1.925 122.555 120.570 0.101 0.000 2.396 402 I HA 0.051 4.214 4.170 -0.011 0.000 0.289 402 I C 1.387 177.546 176.117 0.069 0.000 1.056 402 I CA 0.013 61.354 61.300 0.068 0.000 1.365 402 I CB 1.489 39.512 38.000 0.038 0.000 1.407 402 I HN 0.290 nan 8.210 nan 0.000 0.509 403 K N 3.004 123.439 120.400 0.058 0.000 2.099 403 K HA -0.027 4.286 4.320 -0.011 0.000 0.203 403 K C 0.278 176.895 176.600 0.029 0.000 1.047 403 K CA 0.659 56.973 56.287 0.045 0.000 0.963 403 K CB 0.183 32.705 32.500 0.037 0.000 0.759 403 K HN 0.426 nan 8.250 nan 0.000 0.451 404 D N 0.938 121.350 120.400 0.021 0.000 2.493 404 D HA 0.127 4.761 4.640 -0.011 0.000 0.235 404 D C 0.383 176.693 176.300 0.015 0.000 1.117 404 D CA -0.103 53.905 54.000 0.013 0.000 0.930 404 D CB 0.461 41.263 40.800 0.003 0.000 1.010 404 D HN -0.027 nan 8.370 nan 0.000 0.514 405 R N 1.505 122.017 120.500 0.020 0.000 2.115 405 R HA -0.082 4.251 4.340 -0.011 0.000 0.230 405 R C 1.746 178.059 176.300 0.021 0.000 1.111 405 R CA 0.760 56.873 56.100 0.022 0.000 0.976 405 R CB 0.226 30.540 30.300 0.023 0.000 0.870 405 R HN 0.496 nan 8.270 nan 0.000 0.445 406 E N 0.837 121.047 120.200 0.017 0.000 2.106 406 E HA -0.169 4.175 4.350 -0.011 0.000 0.192 406 E C 1.858 178.467 176.600 0.015 0.000 0.984 406 E CA 1.059 57.469 56.400 0.016 0.000 0.806 406 E CB 0.008 29.715 29.700 0.012 0.000 0.750 406 E HN 0.331 nan 8.360 nan 0.000 0.458 407 A N 0.607 123.433 122.820 0.010 0.000 1.933 407 A HA -0.137 4.177 4.320 -0.011 0.000 0.218 407 A C 2.349 179.942 177.584 0.015 0.000 1.175 407 A CA 1.510 53.551 52.037 0.006 0.000 0.628 407 A CB -0.520 18.476 19.000 -0.007 0.000 0.814 407 A HN 0.231 nan 8.150 nan 0.000 0.444 408 V N -0.073 119.855 119.914 0.023 0.000 2.453 408 V HA -0.216 3.897 4.120 -0.011 0.000 0.247 408 V C 2.293 178.416 176.094 0.048 0.000 1.048 408 V CA 2.018 64.344 62.300 0.042 0.000 1.049 408 V CB -0.889 30.963 31.823 0.049 0.000 0.672 408 V HN 0.635 nan 8.190 nan 0.000 0.457 409 E N 0.485 120.708 120.200 0.038 0.000 2.085 409 E HA -0.237 4.107 4.350 -0.011 0.000 0.194 409 E C 2.232 178.855 176.600 0.038 0.000 0.994 409 E CA 1.276 57.699 56.400 0.039 0.000 0.801 409 E CB -0.210 29.510 29.700 0.032 0.000 0.743 409 E HN 0.586 nan 8.360 nan 0.000 0.453 410 K N 0.521 120.939 120.400 0.031 0.000 2.152 410 K HA -0.127 4.187 4.320 -0.011 0.000 0.206 410 K C 2.147 178.766 176.600 0.033 0.000 1.048 410 K CA 0.960 57.263 56.287 0.026 0.000 0.933 410 K CB -0.094 32.417 32.500 0.018 0.000 0.721 410 K HN 0.178 nan 8.250 nan 0.000 0.447 411 L N 0.544 121.792 121.223 0.043 0.000 2.209 411 L HA -0.090 4.243 4.340 -0.011 0.000 0.207 411 L C 2.754 179.663 176.870 0.065 0.000 1.094 411 L CA 0.845 55.719 54.840 0.056 0.000 0.790 411 L CB -0.301 41.804 42.059 0.076 0.000 0.932 411 L HN 0.268 nan 8.230 nan 0.000 0.447 412 Q N 0.531 120.371 119.800 0.068 0.000 2.123 412 Q HA -0.184 4.150 4.340 -0.011 0.000 0.199 412 Q C 1.909 177.950 176.000 0.068 0.000 0.966 412 Q CA 1.193 57.040 55.803 0.074 0.000 0.845 412 Q CB 0.191 28.974 28.738 0.075 0.000 0.907 412 Q HN 0.498 nan 8.270 nan 0.000 0.439 413 E N 0.349 120.583 120.200 0.057 0.000 2.070 413 E HA -0.203 4.140 4.350 -0.011 0.000 0.197 413 E C -0.821 175.805 176.600 0.042 0.000 1.004 413 E CA 1.595 58.026 56.400 0.052 0.000 0.805 413 E CB -0.812 28.912 29.700 0.040 0.000 0.744 413 E HN 0.461 nan 8.360 nan 0.000 0.451 414 P HA -0.157 nan 4.420 nan 0.000 0.218 414 P C 1.246 178.563 177.300 0.029 0.000 1.148 414 P CA 1.143 64.256 63.100 0.021 0.000 0.822 414 P CB -0.010 31.701 31.700 0.019 0.000 0.784 415 L N -1.890 119.363 121.223 0.051 0.000 2.072 415 L HA -0.096 4.238 4.340 -0.011 0.000 0.205 415 L C 2.461 179.378 176.870 0.079 0.000 1.079 415 L CA 1.023 55.902 54.840 0.065 0.000 0.752 415 L CB -1.005 41.102 42.059 0.081 0.000 0.906 415 L HN -0.083 nan 8.230 nan 0.000 0.436 416 L N -0.176 121.109 121.223 0.103 0.000 2.042 416 L HA -0.270 4.064 4.340 -0.011 0.000 0.210 416 L C 2.090 178.983 176.870 0.038 0.000 1.076 416 L CA 1.500 56.441 54.840 0.169 0.000 0.749 416 L CB -0.519 41.661 42.059 0.202 0.000 0.893 416 L HN 0.257 nan 8.230 nan 0.000 0.432 417 D N -0.802 119.592 120.400 -0.010 0.000 2.092 417 D HA -0.191 4.443 4.640 -0.011 0.000 0.193 417 D C 2.222 178.462 176.300 -0.101 0.000 0.994 417 D CA 1.285 55.237 54.000 -0.079 0.000 0.828 417 D CB 0.081 40.857 40.800 -0.039 0.000 0.963 417 D HN -0.016 nan 8.370 nan 0.000 0.450 418 V N 0.344 120.230 119.914 -0.047 0.000 2.295 418 V HA -0.193 3.920 4.120 -0.011 0.000 0.246 418 V C 2.269 178.338 176.094 -0.043 0.000 1.049 418 V CA 1.144 63.419 62.300 -0.041 0.000 1.024 418 V CB -0.413 31.402 31.823 -0.014 0.000 0.648 418 V HN 0.254 nan 8.190 nan 0.000 0.447 419 L N 0.071 121.291 121.223 -0.006 0.000 2.012 419 L HA -0.247 4.087 4.340 -0.011 0.000 0.210 419 L C 2.501 179.334 176.870 -0.060 0.000 1.073 419 L CA 2.440 57.307 54.840 0.046 0.000 0.748 419 L CB -0.881 41.293 42.059 0.192 0.000 0.891 419 L HN 0.420 nan 8.230 nan 0.000 0.431 420 Q N -0.835 118.724 119.800 -0.401 0.000 2.096 420 Q HA -0.246 4.088 4.340 -0.011 0.000 0.204 420 Q C 2.249 178.038 176.000 -0.352 0.000 0.982 420 Q CA 1.803 57.085 55.803 -0.869 0.000 0.850 420 Q CB -0.053 27.851 28.738 -1.390 0.000 0.901 420 Q HN 0.493 nan 8.270 nan 0.000 0.422 421 K N 0.127 120.398 120.400 -0.214 0.000 2.057 421 K HA -0.117 4.196 4.320 -0.011 0.000 0.207 421 K C 2.187 178.761 176.600 -0.044 0.000 1.049 421 K CA 1.054 57.276 56.287 -0.109 0.000 0.931 421 K CB -0.141 32.310 32.500 -0.083 0.000 0.714 421 K HN 0.318 nan 8.250 nan 0.000 0.440 422 L N 0.503 121.714 121.223 -0.020 0.000 2.046 422 L HA -0.267 4.067 4.340 -0.011 0.000 0.208 422 L C 2.683 179.616 176.870 0.104 0.000 1.077 422 L CA 1.062 55.925 54.840 0.038 0.000 0.747 422 L CB -0.584 41.499 42.059 0.040 0.000 0.896 422 L HN 0.296 nan 8.230 nan 0.000 0.432 423 C N -0.224 119.152 119.300 0.127 0.000 2.429 423 C HA -0.165 4.288 4.460 -0.011 0.000 0.277 423 C C 2.533 177.610 174.990 0.146 0.000 1.262 423 C CA 0.564 59.729 59.018 0.245 0.000 1.733 423 C CB -0.740 27.189 27.740 0.316 0.000 2.010 423 C HN 0.373 nan 8.230 nan 0.000 0.483 424 K N -0.053 120.383 120.400 0.061 0.000 2.574 424 K HA 0.110 4.424 4.320 -0.011 0.000 0.193 424 K C 1.199 177.816 176.600 0.028 0.000 1.035 424 K CA 0.652 56.958 56.287 0.030 0.000 0.982 424 K CB -0.010 32.482 32.500 -0.013 0.000 0.795 424 K HN 0.594 nan 8.250 nan 0.000 0.491 425 I N -2.401 118.200 120.570 0.051 0.000 3.739 425 I HA -0.108 4.056 4.170 -0.011 0.000 0.272 425 I C 1.972 178.137 176.117 0.080 0.000 1.167 425 I CA -0.147 61.184 61.300 0.053 0.000 1.386 425 I CB -0.051 37.980 38.000 0.051 0.000 1.490 425 I HN 0.215 nan 8.210 nan 0.000 0.452 426 H N 2.159 121.230 119.070 0.001 0.000 2.545 426 H HA 0.040 4.590 4.556 -0.010 0.000 0.282 426 H C 0.087 175.374 175.328 -0.067 0.000 1.020 426 H CA 0.904 56.938 56.048 -0.024 0.000 1.243 426 H CB 0.553 30.306 29.762 -0.014 0.000 1.377 426 H HN 0.385 nan 8.280 nan 0.000 0.581 427 Q N -0.354 119.352 119.800 -0.158 0.000 3.449 427 Q HA 0.148 4.481 4.340 -0.011 0.000 0.272 427 Q C -2.398 173.554 176.000 -0.081 0.000 0.787 427 Q CA -1.411 54.259 55.803 -0.221 0.000 0.904 427 Q CB 1.635 30.162 28.738 -0.351 0.000 1.536 427 Q HN 0.340 nan 8.270 nan 0.000 0.387 428 P HA -0.200 nan 4.420 nan 0.000 0.221 428 P C 0.563 177.851 177.300 -0.020 0.000 1.145 428 P CA 1.308 64.398 63.100 -0.017 0.000 0.795 428 P CB 0.295 31.987 31.700 -0.014 0.000 0.775 429 E N -1.102 119.072 120.200 -0.043 0.000 2.347 429 E HA -0.089 4.254 4.350 -0.011 0.000 0.196 429 E C 0.721 177.303 176.600 -0.029 0.000 1.008 429 E CA 0.646 57.021 56.400 -0.041 0.000 0.852 429 E CB -0.634 29.028 29.700 -0.062 0.000 0.783 429 E HN 0.148 nan 8.360 nan 0.000 0.505 430 N N 0.476 119.161 118.700 -0.026 0.000 2.716 430 N HA 0.139 4.872 4.740 -0.011 0.000 0.253 430 N C -2.356 173.192 175.510 0.064 0.000 1.170 430 N CA -2.231 50.826 53.050 0.012 0.000 0.807 430 N CB 1.100 39.587 38.487 -0.000 0.000 1.183 430 N HN -0.197 nan 8.380 nan 0.000 0.524 431 P HA 0.000 nan 4.420 nan 0.000 0.252 431 P C 0.301 177.660 177.300 0.098 0.000 1.265 431 P CA 0.632 63.775 63.100 0.072 0.000 0.775 431 P CB 0.658 32.386 31.700 0.047 0.000 1.128 432 Q N -2.001 117.864 119.800 0.109 0.000 2.280 432 Q HA 0.026 4.359 4.340 -0.011 0.000 0.244 432 Q C 1.855 177.934 176.000 0.131 0.000 0.847 432 Q CA 0.193 56.058 55.803 0.102 0.000 0.945 432 Q CB -0.543 28.236 28.738 0.069 0.000 1.115 432 Q HN 0.155 nan 8.270 nan 0.000 0.513 433 H N -0.362 118.745 119.070 0.061 0.000 2.292 433 H HA -0.236 4.313 4.556 -0.011 0.000 0.292 433 H C 1.438 176.828 175.328 0.103 0.000 1.100 433 H CA 2.322 58.408 56.048 0.064 0.000 1.238 433 H CB -0.343 29.453 29.762 0.058 0.000 1.355 433 H HN 0.330 nan 8.280 nan 0.000 0.484 434 F N 0.607 120.534 119.950 -0.039 0.000 2.069 434 F HA -0.200 4.320 4.527 -0.012 0.000 0.298 434 F C 2.579 178.326 175.800 -0.089 0.000 1.113 434 F CA 1.919 59.864 58.000 -0.091 0.000 1.214 434 F CB -1.133 37.857 39.000 -0.016 0.000 0.978 434 F HN 0.264 nan 8.300 nan 0.000 0.474 435 A N -0.658 122.067 122.820 -0.158 0.000 1.933 435 A HA -0.182 4.132 4.320 -0.011 0.000 0.218 435 A C 2.371 179.838 177.584 -0.196 0.000 1.175 435 A CA 1.645 53.543 52.037 -0.231 0.000 0.628 435 A CB -1.670 17.293 19.000 -0.062 0.000 0.814 435 A HN 0.587 nan 8.150 nan 0.000 0.444 436 C N -0.700 118.522 119.300 -0.129 0.000 2.413 436 C HA -0.090 4.363 4.460 -0.011 0.000 0.276 436 C C 2.597 177.496 174.990 -0.151 0.000 1.236 436 C CA 0.981 59.942 59.018 -0.096 0.000 1.735 436 C CB -1.582 26.140 27.740 -0.029 0.000 2.031 436 C HN 0.631 nan 8.230 nan 0.000 0.474 437 L N 0.328 121.389 121.223 -0.269 0.000 2.012 437 L HA -0.185 4.148 4.340 -0.011 0.000 0.210 437 L C 2.624 179.370 176.870 -0.206 0.000 1.073 437 L CA 1.537 56.222 54.840 -0.258 0.000 0.748 437 L CB -0.623 41.236 42.059 -0.332 0.000 0.891 437 L HN 0.405 nan 8.230 nan 0.000 0.431 438 L N -0.678 120.354 121.223 -0.319 0.000 2.083 438 L HA -0.145 4.189 4.340 -0.011 0.000 0.209 438 L C 2.642 179.431 176.870 -0.135 0.000 1.083 438 L CA 1.275 55.954 54.840 -0.267 0.000 0.752 438 L CB -1.175 40.630 42.059 -0.423 0.000 0.899 438 L HN 0.347 nan 8.230 nan 0.000 0.433 439 G N -0.294 108.438 108.800 -0.113 0.000 2.422 439 G HA2 -0.263 3.690 3.960 -0.011 0.000 0.218 439 G HA3 -0.263 3.690 3.960 -0.011 0.000 0.218 439 G C 1.654 176.558 174.900 0.007 0.000 1.146 439 G CA 0.337 45.409 45.100 -0.047 0.000 0.769 439 G HN 0.187 nan 8.290 nan 0.000 0.547 440 R N 0.088 120.609 120.500 0.035 0.000 2.152 440 R HA 0.121 4.455 4.340 -0.011 0.000 0.232 440 R C 2.549 178.950 176.300 0.169 0.000 1.117 440 R CA 0.429 56.621 56.100 0.154 0.000 0.981 440 R CB -0.604 29.798 30.300 0.171 0.000 0.870 440 R HN 0.394 nan 8.270 nan 0.000 0.451 441 L N -0.487 120.780 121.223 0.072 0.000 2.191 441 L HA -0.164 4.169 4.340 -0.011 0.000 0.212 441 L C 1.736 178.608 176.870 0.003 0.000 1.103 441 L CA 1.462 56.328 54.840 0.043 0.000 0.769 441 L CB -0.705 41.362 42.059 0.014 0.000 0.908 441 L HN 0.245 nan 8.230 nan 0.000 0.438 442 T N -0.886 113.667 114.554 -0.001 0.000 2.737 442 T HA -0.223 4.121 4.350 -0.011 0.000 0.265 442 T C 1.802 176.467 174.700 -0.059 0.000 1.038 442 T CA 1.409 63.493 62.100 -0.026 0.000 1.144 442 T CB -0.045 68.814 68.868 -0.015 0.000 0.866 442 T HN 0.370 nan 8.240 nan 0.000 0.434 443 E N 0.601 120.789 120.200 -0.020 0.000 2.106 443 E HA -0.063 4.280 4.350 -0.011 0.000 0.192 443 E C 2.227 178.691 176.600 -0.227 0.000 0.984 443 E CA 0.575 56.935 56.400 -0.067 0.000 0.806 443 E CB -0.198 29.579 29.700 0.128 0.000 0.750 443 E HN 0.378 nan 8.360 nan 0.000 0.458 444 L N 0.720 121.793 121.223 -0.251 0.000 2.043 444 L HA -0.235 4.099 4.340 -0.011 0.000 0.212 444 L C 2.632 179.404 176.870 -0.163 0.000 1.075 444 L CA 1.444 56.077 54.840 -0.345 0.000 0.752 444 L CB -0.248 41.712 42.059 -0.166 0.000 0.891 444 L HN 0.198 nan 8.230 nan 0.000 0.432 445 R N -0.781 119.615 120.500 -0.174 0.000 2.159 445 R HA -0.170 4.163 4.340 -0.011 0.000 0.237 445 R C 2.100 178.108 176.300 -0.487 0.000 1.131 445 R CA 1.825 57.799 56.100 -0.211 0.000 0.982 445 R CB -0.745 29.478 30.300 -0.128 0.000 0.868 445 R HN 0.581 nan 8.270 nan 0.000 0.453 446 T N -1.482 112.706 114.554 -0.610 0.000 2.929 446 T HA -0.122 4.221 4.350 -0.011 0.000 0.271 446 T C 1.547 175.676 174.700 -0.951 0.000 1.085 446 T CA 0.973 62.493 62.100 -0.968 0.000 1.125 446 T CB -0.332 68.117 68.868 -0.698 0.000 0.874 446 T HN 0.109 nan 8.240 nan 0.000 0.494 447 F N 2.087 121.699 119.950 -0.562 0.000 2.502 447 F HA 0.185 4.706 4.527 -0.010 0.000 0.298 447 F C 2.371 177.993 175.800 -0.298 0.000 1.111 447 F CA 0.172 57.883 58.000 -0.482 0.000 1.445 447 F CB -0.522 38.036 39.000 -0.736 0.000 1.081 447 F HN 0.173 nan 8.300 nan 0.000 0.558 448 N N -0.278 118.306 118.700 -0.193 0.000 2.171 448 N HA -0.147 4.586 4.740 -0.011 0.000 0.184 448 N C 1.676 177.182 175.510 -0.007 0.000 1.021 448 N CA 1.300 54.311 53.050 -0.066 0.000 0.854 448 N CB -0.735 37.733 38.487 -0.032 0.000 0.994 448 N HN 0.462 nan 8.380 nan 0.000 0.426 449 H N -0.420 118.510 119.070 -0.234 0.000 2.289 449 H HA -0.098 4.451 4.556 -0.011 0.000 0.296 449 H C 0.639 175.675 175.328 -0.487 0.000 1.091 449 H CA 1.456 57.240 56.048 -0.439 0.000 1.274 449 H CB -0.075 29.278 29.762 -0.682 0.000 1.364 449 H HN 0.493 nan 8.280 nan 0.000 0.490 450 H N -1.681 117.443 119.070 0.090 0.000 2.512 450 H HA 0.053 4.602 4.556 -0.011 0.000 0.276 450 H C 1.241 176.527 175.328 -0.070 0.000 1.126 450 H CA -0.189 55.879 56.048 0.033 0.000 1.060 450 H CB 0.458 30.296 29.762 0.127 0.000 1.646 450 H HN 0.313 nan 8.280 nan 0.000 0.571 451 H N 1.741 120.769 119.070 -0.070 0.000 2.289 451 H HA -0.159 4.390 4.556 -0.011 0.000 0.296 451 H C 2.258 177.458 175.328 -0.213 0.000 1.091 451 H CA 2.032 57.988 56.048 -0.153 0.000 1.274 451 H CB -0.057 29.582 29.762 -0.205 0.000 1.364 451 H HN 0.443 nan 8.280 nan 0.000 0.490 452 A N 0.471 123.184 122.820 -0.179 0.000 1.908 452 A HA -0.202 4.112 4.320 -0.011 0.000 0.218 452 A C 2.287 179.779 177.584 -0.153 0.000 1.181 452 A CA 1.988 53.906 52.037 -0.199 0.000 0.627 452 A CB -0.407 18.552 19.000 -0.068 0.000 0.818 452 A HN 0.532 nan 8.150 nan 0.000 0.445 453 E N -0.681 119.462 120.200 -0.094 0.000 2.077 453 E HA -0.176 4.167 4.350 -0.011 0.000 0.193 453 E C 1.996 178.456 176.600 -0.234 0.000 0.989 453 E CA 1.380 57.739 56.400 -0.070 0.000 0.800 453 E CB -0.514 29.224 29.700 0.063 0.000 0.746 453 E HN 0.705 nan 8.360 nan 0.000 0.452 454 M N -0.227 119.039 119.600 -0.558 0.000 2.159 454 M HA -0.140 4.333 4.480 -0.011 0.000 0.263 454 M C 1.694 177.907 176.300 -0.144 0.000 1.063 454 M CA 1.366 56.199 55.300 -0.779 0.000 1.110 454 M CB 0.039 32.204 32.600 -0.726 0.000 1.374 454 M HN 0.115 nan 8.290 nan 0.000 0.411 455 L N -0.612 120.544 121.223 -0.112 0.000 2.068 455 L HA -0.161 4.172 4.340 -0.011 0.000 0.204 455 L C 2.434 179.512 176.870 0.347 0.000 1.076 455 L CA 0.654 55.609 54.840 0.193 0.000 0.753 455 L CB -0.525 41.532 42.059 -0.004 0.000 0.910 455 L HN 0.313 nan 8.230 nan 0.000 0.439 456 M N -0.244 119.402 119.600 0.077 0.000 2.374 456 M HA -0.087 4.387 4.480 -0.011 0.000 0.264 456 M C 2.398 178.565 176.300 -0.221 0.000 1.067 456 M CA 1.355 56.531 55.300 -0.207 0.000 1.103 456 M CB -1.183 31.332 32.600 -0.141 0.000 1.402 456 M HN 0.330 nan 8.290 nan 0.000 0.444 457 S N -1.824 113.908 115.700 0.053 0.000 2.562 457 S HA -0.044 4.420 4.470 -0.011 0.000 0.221 457 S C 0.638 175.408 174.600 0.284 0.000 0.975 457 S CA -0.525 57.765 58.200 0.149 0.000 0.918 457 S CB -0.462 62.857 63.200 0.198 0.000 0.772 457 S HN 0.496 nan 8.310 nan 0.000 0.531 458 W N 3.610 125.046 121.300 0.227 0.000 2.293 458 W HA 0.084 4.739 4.660 -0.009 0.000 0.342 458 W C -0.019 176.609 176.519 0.182 0.000 1.274 458 W CA -0.006 57.482 57.345 0.239 0.000 1.290 458 W CB 0.358 29.998 29.460 0.300 0.000 1.176 458 W HN 0.145 nan 8.180 nan 0.000 0.570 459 R N 4.763 125.357 120.500 0.155 0.000 4.576 459 R HA 0.109 4.442 4.340 -0.011 0.000 0.185 459 R C -0.278 176.094 176.300 0.119 0.000 1.837 459 R CA 0.021 56.184 56.100 0.106 0.000 1.520 459 R CB -1.189 29.113 30.300 0.003 0.000 1.403 459 R HN 0.261 nan 8.270 nan 0.000 0.831 460 V N -2.122 117.812 119.914 0.034 0.000 3.040 460 V HA 0.406 4.519 4.120 -0.011 0.000 0.312 460 V C 0.663 176.620 176.094 -0.228 0.000 1.115 460 V CA -1.139 61.052 62.300 -0.182 0.000 0.998 460 V CB 2.342 33.897 31.823 -0.448 0.000 1.042 460 V HN 0.077 nan 8.190 nan 0.000 0.433 461 N N 1.488 120.075 118.700 -0.189 0.000 2.416 461 N HA 0.041 4.774 4.740 -0.011 0.000 0.177 461 N C -0.020 175.411 175.510 -0.133 0.000 1.036 461 N CA 1.040 54.029 53.050 -0.102 0.000 0.901 461 N CB 0.009 38.462 38.487 -0.056 0.000 0.976 461 N HN 1.016 nan 8.380 nan 0.000 0.444 462 D N -0.997 119.215 120.400 -0.313 0.000 2.879 462 D HA 0.166 4.799 4.640 -0.011 0.000 0.236 462 D C -1.082 174.832 176.300 -0.644 0.000 1.171 462 D CA -0.483 53.353 54.000 -0.273 0.000 0.868 462 D CB 0.612 41.317 40.800 -0.159 0.000 1.598 462 D HN -0.021 nan 8.370 nan 0.000 0.497 463 H N 0.675 119.549 119.070 -0.327 0.000 2.632 463 H HA 0.369 4.918 4.556 -0.011 0.000 0.258 463 H C -0.683 174.422 175.328 -0.371 0.000 1.278 463 H CA -0.582 55.146 56.048 -0.533 0.000 1.352 463 H CB 0.945 30.556 29.762 -0.253 0.000 1.418 463 H HN 0.030 nan 8.280 nan 0.000 0.513 464 K N 2.380 122.645 120.400 -0.225 0.000 2.211 464 K HA 0.385 4.698 4.320 -0.011 0.000 0.275 464 K C -0.944 175.459 176.600 -0.328 0.000 1.024 464 K CA -0.255 55.947 56.287 -0.143 0.000 0.887 464 K CB 0.609 33.079 32.500 -0.051 0.000 1.084 464 K HN 0.222 nan 8.250 nan 0.000 0.463 465 F N -0.139 119.908 119.950 0.162 0.000 2.585 465 F HA 0.439 4.959 4.527 -0.012 0.000 0.350 465 F C 1.024 176.820 175.800 -0.007 0.000 1.074 465 F CA -0.801 57.239 58.000 0.066 0.000 1.032 465 F CB 1.183 40.246 39.000 0.106 0.000 1.330 465 F HN 0.421 nan 8.300 nan 0.000 0.495 466 T N -2.456 112.177 114.554 0.131 0.000 2.943 466 T HA 0.370 4.713 4.350 -0.011 0.000 0.284 466 T C -2.259 172.456 174.700 0.024 0.000 1.015 466 T CA -2.006 60.108 62.100 0.023 0.000 1.042 466 T CB 1.727 70.561 68.868 -0.056 0.000 1.055 466 T HN 0.180 nan 8.240 nan 0.000 0.500 467 P HA -0.098 nan 4.420 nan 0.000 0.216 467 P C 1.619 178.900 177.300 -0.033 0.000 1.153 467 P CA 0.424 63.524 63.100 -0.001 0.000 0.858 467 P CB -0.025 31.672 31.700 -0.006 0.000 0.789 468 L N -1.050 120.132 121.223 -0.069 0.000 2.017 468 L HA -0.121 4.212 4.340 -0.011 0.000 0.208 468 L C 2.225 178.989 176.870 -0.177 0.000 1.073 468 L CA 1.733 56.508 54.840 -0.108 0.000 0.745 468 L CB -1.382 40.603 42.059 -0.124 0.000 0.894 468 L HN -0.101 nan 8.230 nan 0.000 0.432 469 L N -1.690 119.389 121.223 -0.241 0.000 2.083 469 L HA -0.281 4.053 4.340 -0.011 0.000 0.209 469 L C 2.583 179.314 176.870 -0.231 0.000 1.083 469 L CA 1.255 55.832 54.840 -0.438 0.000 0.752 469 L CB -0.680 41.083 42.059 -0.493 0.000 0.899 469 L HN 0.381 nan 8.230 nan 0.000 0.433 470 C N -0.120 119.135 119.300 -0.074 0.000 2.422 470 C HA -0.133 4.320 4.460 -0.011 0.000 0.279 470 C C 2.603 177.589 174.990 -0.006 0.000 1.305 470 C CA 0.607 59.614 59.018 -0.018 0.000 1.757 470 C CB -0.773 26.991 27.740 0.040 0.000 1.962 470 C HN 0.517 nan 8.230 nan 0.000 0.499 471 E N 0.197 120.381 120.200 -0.026 0.000 2.072 471 E HA -0.092 4.251 4.350 -0.011 0.000 0.190 471 E C 2.016 178.627 176.600 0.019 0.000 0.982 471 E CA 0.942 57.342 56.400 -0.000 0.000 0.803 471 E CB -0.141 29.552 29.700 -0.012 0.000 0.755 471 E HN 0.645 nan 8.360 nan 0.000 0.453 472 I N -0.363 120.192 120.570 -0.025 0.000 2.584 472 I HA -0.137 4.026 4.170 -0.011 0.000 0.255 472 I C 1.340 177.588 176.117 0.219 0.000 1.145 472 I CA 0.480 61.794 61.300 0.024 0.000 1.462 472 I CB 0.208 38.152 38.000 -0.093 0.000 1.102 472 I HN 0.205 nan 8.210 nan 0.000 0.433 473 W N 0.955 122.245 121.300 -0.018 0.000 2.996 473 W HA 0.126 4.782 4.660 -0.007 0.000 0.270 473 W C 0.116 176.609 176.519 -0.043 0.000 1.280 473 W CA -0.234 57.106 57.345 -0.008 0.000 1.549 473 W CB -0.325 29.090 29.460 -0.075 0.000 1.079 473 W HN 0.107 nan 8.180 nan 0.000 0.629 474 D N 0.268 120.760 120.400 0.153 0.000 2.737 474 D HA -0.125 4.509 4.640 -0.011 0.000 0.243 474 D C -0.276 176.028 176.300 0.007 0.000 1.109 474 D CA 1.078 55.123 54.000 0.075 0.000 0.702 474 D CB -1.831 39.023 40.800 0.089 0.000 1.068 474 D HN 0.143 nan 8.370 nan 0.000 0.432 475 V N -4.214 115.666 119.914 -0.058 0.000 3.102 475 V HA 0.747 4.861 4.120 -0.011 0.000 0.312 475 V C 0.522 176.603 176.094 -0.022 0.000 1.135 475 V CA -0.830 61.382 62.300 -0.146 0.000 1.022 475 V CB 2.196 33.652 31.823 -0.611 0.000 1.056 475 V HN 0.349 nan 8.190 nan 0.000 0.436 476 Q N 0.000 119.856 119.800 0.094 0.000 2.315 476 Q HA 0.000 4.334 4.340 -0.011 0.000 0.214 476 Q CA 0.000 55.894 55.803 0.152 0.000 1.022 476 Q CB 0.000 28.875 28.738 0.229 0.000 1.108 476 Q HN 0.000 nan 8.270 nan 0.000 0.481