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 1hkx_1_E DATA FIRST_RESID 332 DATA SEQUENCE GPHMTTIEDE DTKVRKQEII KVTEQLIEAI SNGDFESYTK MCDPGMTAFE DATA SEQUENCE PEALGNLVEG LDFHRFYFEN LWSRNSKPVH TTILNPHIHL MGDESACIAY DATA SEQUENCE IRITQYLDAG GIPRTAQSEE TRVWHRRDGK WQIVHFHRSG APSV 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 332 G HA2 0.000 nan 3.960 nan 0.000 0.244 332 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 332 G C 0.000 174.919 174.900 0.031 0.000 0.946 332 G CA 0.000 45.110 45.100 0.017 0.000 0.502 333 P HA 0.229 nan 4.420 nan 0.000 0.271 333 P C 0.031 177.417 177.300 0.144 0.000 1.233 333 P CA 0.492 63.634 63.100 0.070 0.000 0.789 333 P CB 0.348 32.080 31.700 0.055 0.000 0.951 334 H N -0.761 118.309 119.070 0.000 0.000 2.929 334 H HA -0.125 4.431 4.556 -0.001 0.000 0.341 334 H C 0.530 175.858 175.328 0.001 0.000 1.258 334 H CA 0.215 56.264 56.048 0.001 0.000 1.185 334 H CB -0.625 29.137 29.762 0.000 0.000 1.553 334 H HN 0.297 nan 8.280 nan 0.000 0.438 335 M N 1.706 121.368 119.600 0.103 0.000 2.394 335 M HA -0.027 4.452 4.480 -0.001 0.000 0.264 335 M C 1.821 178.118 176.300 -0.004 0.000 1.073 335 M CA 1.993 57.304 55.300 0.020 0.000 1.111 335 M CB 0.069 32.686 32.600 0.027 0.000 1.401 335 M HN 0.478 nan 8.290 nan 0.000 0.448 336 T N -1.104 113.491 114.554 0.068 0.000 4.647 336 T HA 0.346 4.695 4.350 -0.001 0.000 0.224 336 T C 0.209 174.888 174.700 -0.035 0.000 0.928 336 T CA 0.302 62.434 62.100 0.054 0.000 0.969 336 T CB -1.174 67.766 68.868 0.120 0.000 1.425 336 T HN 0.455 nan 8.240 nan 0.000 1.045 337 T N 0.843 115.318 114.554 -0.132 0.000 2.942 337 T HA 0.201 4.551 4.350 -0.001 0.000 0.340 337 T C -1.372 173.229 174.700 -0.165 0.000 1.857 337 T CA -0.931 61.059 62.100 -0.185 0.000 1.044 337 T CB 0.323 68.960 68.868 -0.385 0.000 1.817 337 T HN 0.219 nan 8.240 nan 0.000 0.518 338 I N 3.642 124.144 120.570 -0.113 0.000 2.453 338 I HA 0.152 4.322 4.170 -0.001 0.000 0.300 338 I C 1.328 177.388 176.117 -0.095 0.000 1.159 338 I CA 0.491 61.743 61.300 -0.080 0.000 1.379 338 I CB 0.354 38.326 38.000 -0.047 0.000 1.460 338 I HN 0.723 nan 8.210 nan 0.000 0.601 339 E N 2.870 123.010 120.200 -0.099 0.000 2.485 339 E HA -0.036 4.313 4.350 -0.001 0.000 0.194 339 E C -0.443 176.129 176.600 -0.047 0.000 1.098 339 E CA 0.184 56.533 56.400 -0.085 0.000 0.878 339 E CB -0.144 29.511 29.700 -0.074 0.000 0.939 339 E HN 0.389 nan 8.360 nan 0.000 0.503 340 D N 0.734 121.110 120.400 -0.040 0.000 2.441 340 D HA 0.081 4.720 4.640 -0.001 0.000 0.221 340 D C 0.035 176.322 176.300 -0.022 0.000 1.156 340 D CA -0.027 53.958 54.000 -0.024 0.000 0.896 340 D CB 1.087 41.877 40.800 -0.018 0.000 1.028 340 D HN -0.081 nan 8.370 nan 0.000 0.509 341 E N 0.997 121.185 120.200 -0.020 0.000 2.736 341 E HA -0.003 4.346 4.350 -0.001 0.000 0.208 341 E C 0.729 177.319 176.600 -0.017 0.000 0.996 341 E CA -0.137 56.252 56.400 -0.020 0.000 1.104 341 E CB 0.220 29.908 29.700 -0.021 0.000 1.111 341 E HN 0.341 nan 8.360 nan 0.000 0.455 342 D N -1.254 119.139 120.400 -0.011 0.000 2.317 342 D HA -0.145 4.495 4.640 -0.001 0.000 0.211 342 D C 1.441 177.737 176.300 -0.007 0.000 0.966 342 D CA 1.251 55.248 54.000 -0.007 0.000 0.876 342 D CB -0.178 40.623 40.800 0.000 0.000 0.927 342 D HN 0.216 nan 8.370 nan 0.000 0.519 343 T N -1.438 113.111 114.554 -0.009 0.000 2.915 343 T HA -0.145 4.205 4.350 -0.001 0.000 0.269 343 T C 1.912 176.594 174.700 -0.030 0.000 1.071 343 T CA 1.208 63.301 62.100 -0.012 0.000 1.132 343 T CB -0.132 68.730 68.868 -0.011 0.000 0.878 343 T HN 0.007 nan 8.240 nan 0.000 0.479 344 K N 1.693 122.074 120.400 -0.032 0.000 2.025 344 K HA -0.010 4.309 4.320 -0.001 0.000 0.207 344 K C 2.334 178.906 176.600 -0.046 0.000 1.049 344 K CA 1.724 57.986 56.287 -0.042 0.000 0.933 344 K CB -0.844 31.635 32.500 -0.035 0.000 0.714 344 K HN 0.457 nan 8.250 nan 0.000 0.438 345 V N -1.629 118.265 119.914 -0.035 0.000 2.719 345 V HA -0.003 4.116 4.120 -0.001 0.000 0.252 345 V C 2.036 178.105 176.094 -0.041 0.000 1.065 345 V CA 1.118 63.397 62.300 -0.035 0.000 1.086 345 V CB -0.509 31.301 31.823 -0.021 0.000 0.700 345 V HN 0.160 nan 8.190 nan 0.000 0.467 346 R N 0.668 121.150 120.500 -0.030 0.000 2.075 346 R HA -0.023 4.317 4.340 -0.001 0.000 0.232 346 R C 2.493 178.733 176.300 -0.101 0.000 1.126 346 R CA 1.723 57.807 56.100 -0.027 0.000 0.963 346 R CB -0.332 29.974 30.300 0.010 0.000 0.858 346 R HN 0.517 nan 8.270 nan 0.000 0.435 347 K N 0.181 120.520 120.400 -0.101 0.000 2.097 347 K HA -0.189 4.131 4.320 -0.001 0.000 0.205 347 K C 2.142 178.645 176.600 -0.162 0.000 1.050 347 K CA 1.161 57.365 56.287 -0.139 0.000 0.938 347 K CB -0.010 32.423 32.500 -0.112 0.000 0.718 347 K HN -0.018 nan 8.250 nan 0.000 0.442 348 Q N 1.703 121.427 119.800 -0.127 0.000 2.167 348 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 348 Q C 1.768 177.671 176.000 -0.161 0.000 0.970 348 Q CA 1.743 57.471 55.803 -0.126 0.000 0.855 348 Q CB -0.009 28.677 28.738 -0.088 0.000 0.911 348 Q HN 0.276 nan 8.270 nan 0.000 0.438 349 E N -0.326 119.775 120.200 -0.166 0.000 2.051 349 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 349 E C 1.488 177.849 176.600 -0.398 0.000 0.991 349 E CA 1.541 57.823 56.400 -0.196 0.000 0.799 349 E CB -0.416 29.223 29.700 -0.102 0.000 0.748 349 E HN 0.412 nan 8.360 nan 0.000 0.449 350 I N 0.772 121.033 120.570 -0.515 0.000 2.226 350 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 350 I C 2.258 178.067 176.117 -0.513 0.000 1.100 350 I CA 1.023 61.873 61.300 -0.750 0.000 1.374 350 I CB -0.413 37.207 38.000 -0.633 0.000 1.057 350 I HN 0.277 nan 8.210 nan 0.000 0.413 351 I N -0.001 120.381 120.570 -0.314 0.000 2.361 351 I HA -0.327 3.843 4.170 -0.001 0.000 0.251 351 I C 2.481 178.466 176.117 -0.220 0.000 1.133 351 I CA 1.227 62.390 61.300 -0.230 0.000 1.413 351 I CB -0.368 37.529 38.000 -0.172 0.000 1.073 351 I HN 0.235 nan 8.210 nan 0.000 0.424 352 K N 1.081 121.346 120.400 -0.225 0.000 2.025 352 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 352 K C 2.081 178.571 176.600 -0.183 0.000 1.049 352 K CA 1.803 57.987 56.287 -0.171 0.000 0.933 352 K CB -0.019 32.399 32.500 -0.138 0.000 0.714 352 K HN 0.298 nan 8.250 nan 0.000 0.438 353 V N -1.334 118.389 119.914 -0.320 0.000 2.515 353 V HA -0.156 3.963 4.120 -0.001 0.000 0.250 353 V C 1.870 177.886 176.094 -0.131 0.000 1.058 353 V CA 2.121 64.219 62.300 -0.336 0.000 1.064 353 V CB -1.086 30.260 31.823 -0.795 0.000 0.675 353 V HN 0.248 nan 8.190 nan 0.000 0.461 354 T N 0.294 114.773 114.554 -0.124 0.000 2.777 354 T HA -0.149 4.201 4.350 -0.001 0.000 0.266 354 T C 1.833 176.551 174.700 0.029 0.000 1.040 354 T CA 2.015 64.206 62.100 0.151 0.000 1.141 354 T CB -0.291 68.604 68.868 0.045 0.000 0.868 354 T HN 0.650 nan 8.240 nan 0.000 0.444 355 E N 0.854 121.014 120.200 -0.066 0.000 2.077 355 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 355 E C 2.516 179.117 176.600 0.002 0.000 0.989 355 E CA 0.984 57.348 56.400 -0.059 0.000 0.800 355 E CB -0.058 29.595 29.700 -0.079 0.000 0.746 355 E HN 0.536 nan 8.360 nan 0.000 0.452 356 Q N 0.151 119.960 119.800 0.015 0.000 2.084 356 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 356 Q C 2.321 178.387 176.000 0.111 0.000 0.978 356 Q CA 1.009 56.843 55.803 0.052 0.000 0.844 356 Q CB -0.120 28.641 28.738 0.038 0.000 0.898 356 Q HN 0.212 nan 8.270 nan 0.000 0.426 357 L N 0.759 122.082 121.223 0.165 0.000 1.989 357 L HA -0.202 4.138 4.340 -0.001 0.000 0.211 357 L C 2.021 179.007 176.870 0.193 0.000 1.071 357 L CA 1.663 56.639 54.840 0.227 0.000 0.749 357 L CB -0.301 41.934 42.059 0.294 0.000 0.890 357 L HN 0.217 nan 8.230 nan 0.000 0.431 358 I N -0.614 120.030 120.570 0.124 0.000 2.264 358 I HA -0.295 3.875 4.170 -0.001 0.000 0.248 358 I C 2.393 178.559 176.117 0.082 0.000 1.111 358 I CA 1.472 62.822 61.300 0.082 0.000 1.382 358 I CB -0.416 37.598 38.000 0.024 0.000 1.060 358 I HN 0.406 nan 8.210 nan 0.000 0.418 359 E N 0.910 121.158 120.200 0.081 0.000 2.072 359 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 359 E C 2.385 179.061 176.600 0.127 0.000 0.985 359 E CA 1.251 57.700 56.400 0.081 0.000 0.801 359 E CB -0.170 29.570 29.700 0.066 0.000 0.750 359 E HN 0.512 nan 8.360 nan 0.000 0.452 360 A N 1.334 124.254 122.820 0.167 0.000 1.883 360 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 360 A C 2.189 179.965 177.584 0.320 0.000 1.186 360 A CA 1.211 53.385 52.037 0.228 0.000 0.624 360 A CB -0.663 18.483 19.000 0.243 0.000 0.822 360 A HN 0.138 nan 8.150 nan 0.000 0.444 361 I N -0.869 119.879 120.570 0.297 0.000 2.127 361 I HA -0.236 3.934 4.170 -0.001 0.000 0.241 361 I C 2.795 178.964 176.117 0.087 0.000 1.075 361 I CA 1.640 63.094 61.300 0.258 0.000 1.334 361 I CB -0.352 37.703 38.000 0.092 0.000 1.040 361 I HN 0.375 nan 8.210 nan 0.000 0.405 362 S N 0.791 116.533 115.700 0.070 0.000 2.419 362 S HA -0.134 4.336 4.470 -0.001 0.000 0.235 362 S C 1.502 176.131 174.600 0.050 0.000 1.019 362 S CA 1.443 59.660 58.200 0.028 0.000 0.982 362 S CB -0.284 62.934 63.200 0.031 0.000 0.789 362 S HN 0.411 nan 8.310 nan 0.000 0.490 363 N N 0.496 119.268 118.700 0.120 0.000 2.270 363 N HA 0.190 4.930 4.740 -0.001 0.000 0.198 363 N C 1.044 176.696 175.510 0.236 0.000 1.117 363 N CA 0.719 53.852 53.050 0.138 0.000 0.845 363 N CB 0.205 38.778 38.487 0.143 0.000 0.980 363 N HN 0.456 nan 8.380 nan 0.000 0.486 364 G N 1.471 110.449 108.800 0.296 0.000 2.225 364 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.267 364 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.267 364 G C -0.202 175.142 174.900 0.738 0.000 1.024 364 G CA 0.407 45.826 45.100 0.533 0.000 0.784 364 G HN 0.379 nan 8.290 nan 0.000 0.507 365 D N -0.486 120.244 120.400 0.550 0.000 2.517 365 D HA 0.319 4.959 4.640 -0.001 0.000 0.220 365 D C 1.172 177.574 176.300 0.170 0.000 1.158 365 D CA -1.064 53.136 54.000 0.334 0.000 0.992 365 D CB -0.502 40.436 40.800 0.230 0.000 1.058 365 D HN 0.089 nan 8.370 nan 0.000 0.516 366 F N 2.438 122.302 119.950 -0.142 0.000 2.216 366 F HA -0.136 4.391 4.527 -0.001 0.000 0.300 366 F C 1.695 177.391 175.800 -0.174 0.000 1.085 366 F CA 1.299 58.995 58.000 -0.506 0.000 1.326 366 F CB 0.303 39.056 39.000 -0.412 0.000 1.027 366 F HN 0.273 nan 8.300 nan 0.000 0.497 367 E N -0.174 119.982 120.200 -0.073 0.000 2.031 367 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 367 E C 2.455 178.974 176.600 -0.135 0.000 0.994 367 E CA 1.784 58.114 56.400 -0.117 0.000 0.800 367 E CB -0.644 29.047 29.700 -0.014 0.000 0.752 367 E HN 0.236 nan 8.360 nan 0.000 0.447 368 S N -0.208 115.465 115.700 -0.046 0.000 2.382 368 S HA -0.180 4.290 4.470 -0.001 0.000 0.228 368 S C 1.706 176.282 174.600 -0.040 0.000 1.027 368 S CA 1.093 59.286 58.200 -0.013 0.000 0.991 368 S CB -0.438 62.795 63.200 0.055 0.000 0.823 368 S HN 0.324 nan 8.310 nan 0.000 0.469 369 Y N 2.943 123.104 120.300 -0.231 0.000 2.070 369 Y HA -0.262 4.288 4.550 -0.001 0.000 0.280 369 Y C 2.934 178.641 175.900 -0.322 0.000 1.148 369 Y CA 2.055 59.988 58.100 -0.279 0.000 1.125 369 Y CB -1.232 36.934 38.460 -0.489 0.000 0.975 369 Y HN 0.412 nan 8.280 nan 0.000 0.492 370 T N -1.594 112.640 114.554 -0.532 0.000 2.759 370 T HA -0.217 4.132 4.350 -0.001 0.000 0.269 370 T C 2.002 176.525 174.700 -0.296 0.000 1.042 370 T CA 1.578 63.376 62.100 -0.503 0.000 1.140 370 T CB -0.392 68.151 68.868 -0.541 0.000 0.864 370 T HN 0.151 nan 8.240 nan 0.000 0.455 371 K N 0.859 121.130 120.400 -0.214 0.000 2.147 371 K HA 0.089 4.408 4.320 -0.001 0.000 0.205 371 K C 2.071 178.624 176.600 -0.078 0.000 1.049 371 K CA 1.222 57.443 56.287 -0.111 0.000 0.936 371 K CB -0.322 32.138 32.500 -0.067 0.000 0.722 371 K HN 0.531 nan 8.250 nan 0.000 0.446 372 M N -0.654 118.875 119.600 -0.118 0.000 2.502 372 M HA 0.008 4.488 4.480 -0.001 0.000 0.243 372 M C 0.271 176.508 176.300 -0.105 0.000 1.130 372 M CA 0.006 55.289 55.300 -0.028 0.000 1.055 372 M CB 0.474 33.094 32.600 0.033 0.000 1.457 372 M HN -0.105 nan 8.290 nan 0.000 0.488 373 C N 1.096 120.247 119.300 -0.248 0.000 2.411 373 C HA 0.369 4.828 4.460 -0.001 0.000 0.330 373 C C 0.336 175.266 174.990 -0.099 0.000 1.224 373 C CA -1.530 57.347 59.018 -0.236 0.000 1.770 373 C CB 1.150 28.649 27.740 -0.401 0.000 2.297 373 C HN 0.340 nan 8.230 nan 0.000 0.507 374 D N 2.319 122.697 120.400 -0.036 0.000 2.382 374 D HA 0.122 4.761 4.640 -0.001 0.000 0.245 374 D C -1.542 174.758 176.300 -0.001 0.000 1.120 374 D CA -1.189 52.816 54.000 0.008 0.000 0.890 374 D CB 1.465 42.288 40.800 0.038 0.000 1.201 374 D HN 0.209 nan 8.370 nan 0.000 0.433 375 P HA -0.033 nan 4.420 nan 0.000 0.217 375 P C 0.843 178.161 177.300 0.029 0.000 1.148 375 P CA 1.116 64.227 63.100 0.018 0.000 0.828 375 P CB 0.178 31.887 31.700 0.015 0.000 0.783 376 G N -1.344 107.466 108.800 0.015 0.000 3.518 376 G HA2 0.134 4.094 3.960 -0.001 0.000 0.273 376 G HA3 0.134 4.094 3.960 -0.001 0.000 0.273 376 G C 0.238 175.142 174.900 0.006 0.000 1.199 376 G CA -0.353 44.751 45.100 0.006 0.000 0.899 376 G HN 0.200 nan 8.290 nan 0.000 0.533 377 M N 1.283 120.901 119.600 0.031 0.000 2.251 377 M HA 0.173 4.653 4.480 -0.001 0.000 0.343 377 M C -0.509 175.815 176.300 0.039 0.000 1.245 377 M CA 0.808 56.135 55.300 0.044 0.000 1.061 377 M CB 0.623 33.263 32.600 0.067 0.000 1.723 377 M HN 0.004 nan 8.290 nan 0.000 0.449 378 T N 3.867 118.437 114.554 0.026 0.000 2.885 378 T HA 0.860 5.209 4.350 -0.001 0.000 0.285 378 T C -1.303 173.339 174.700 -0.097 0.000 1.019 378 T CA -0.554 61.526 62.100 -0.034 0.000 1.010 378 T CB 1.491 70.300 68.868 -0.098 0.000 1.022 378 T HN 0.811 nan 8.240 nan 0.000 0.466 379 A N 2.487 125.103 122.820 -0.341 0.000 2.574 379 A HA 0.779 5.099 4.320 -0.001 0.000 0.297 379 A C -1.810 175.412 177.584 -0.604 0.000 1.062 379 A CA -0.642 50.961 52.037 -0.724 0.000 0.686 379 A CB 1.128 19.508 19.000 -1.034 0.000 1.285 379 A HN 0.786 nan 8.150 nan 0.000 0.403 380 F N 1.141 120.769 119.950 -0.538 0.000 2.493 380 F HA 0.588 5.115 4.527 -0.001 0.000 0.329 380 F C 0.364 176.018 175.800 -0.243 0.000 1.126 380 F CA -0.120 57.633 58.000 -0.412 0.000 0.937 380 F CB 1.976 40.531 39.000 -0.742 0.000 1.146 380 F HN 0.817 nan 8.300 nan 0.000 0.442 381 E N 3.699 123.964 120.200 0.108 0.000 2.388 381 E HA 0.317 4.666 4.350 -0.001 0.000 0.280 381 E C -2.851 173.821 176.600 0.120 0.000 1.019 381 E CA -2.023 54.472 56.400 0.158 0.000 0.806 381 E CB 2.035 31.885 29.700 0.250 0.000 1.246 381 E HN 0.119 nan 8.360 nan 0.000 0.443 382 P HA -0.218 nan 4.420 nan 0.000 0.216 382 P C 0.465 177.827 177.300 0.103 0.000 1.154 382 P CA 1.635 64.783 63.100 0.081 0.000 0.865 382 P CB 0.148 31.887 31.700 0.064 0.000 0.789 383 E N -0.778 119.501 120.200 0.132 0.000 2.333 383 E HA -0.068 4.282 4.350 -0.001 0.000 0.198 383 E C 1.743 178.552 176.600 0.348 0.000 1.007 383 E CA 1.126 57.655 56.400 0.215 0.000 0.845 383 E CB -0.711 29.059 29.700 0.118 0.000 0.766 383 E HN 0.223 nan 8.360 nan 0.000 0.507 384 A N 0.365 123.310 122.820 0.209 0.000 2.307 384 A HA 0.179 4.499 4.320 -0.001 0.000 0.218 384 A C 0.540 178.139 177.584 0.025 0.000 1.228 384 A CA -0.238 51.817 52.037 0.030 0.000 0.857 384 A CB -0.461 18.399 19.000 -0.233 0.000 0.897 384 A HN 0.263 nan 8.150 nan 0.000 0.495 385 L N -1.689 119.574 121.223 0.066 0.000 3.739 385 L HA -0.329 4.011 4.340 -0.001 0.000 0.442 385 L C 1.284 178.158 176.870 0.007 0.000 1.241 385 L CA 0.439 55.301 54.840 0.037 0.000 0.819 385 L CB -2.269 39.816 42.059 0.043 0.000 1.679 385 L HN 0.890 nan 8.230 nan 0.000 0.889 386 G N -1.775 107.021 108.800 -0.007 0.000 2.179 386 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.260 386 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.260 386 G C 0.268 175.177 174.900 0.015 0.000 0.977 386 G CA 0.361 45.438 45.100 -0.038 0.000 0.641 386 G HN 0.522 nan 8.290 nan 0.000 0.533 387 N N -0.069 118.652 118.700 0.035 0.000 2.456 387 N HA 0.476 5.215 4.740 -0.001 0.000 0.296 387 N C -0.262 175.292 175.510 0.072 0.000 1.102 387 N CA -0.557 52.516 53.050 0.038 0.000 0.924 387 N CB 1.898 40.348 38.487 -0.062 0.000 1.186 387 N HN 0.247 nan 8.380 nan 0.000 0.492 388 L N 2.354 123.585 121.223 0.012 0.000 2.278 388 L HA 0.270 4.610 4.340 -0.001 0.000 0.287 388 L C -0.674 176.002 176.870 -0.323 0.000 1.072 388 L CA -0.481 54.148 54.840 -0.350 0.000 0.819 388 L CB 0.576 42.336 42.059 -0.498 0.000 1.176 388 L HN 0.127 nan 8.230 nan 0.000 0.435 389 V N 5.206 124.888 119.914 -0.387 0.000 2.617 389 V HA 0.378 4.498 4.120 -0.001 0.000 0.298 389 V C -0.012 175.949 176.094 -0.222 0.000 1.048 389 V CA -0.653 61.426 62.300 -0.368 0.000 0.964 389 V CB 1.899 33.334 31.823 -0.647 0.000 1.004 389 V HN 0.735 nan 8.190 nan 0.000 0.466 390 E N 1.461 121.584 120.200 -0.128 0.000 2.244 390 E HA 0.637 4.987 4.350 -0.001 0.000 0.266 390 E C 0.197 176.831 176.600 0.057 0.000 0.914 390 E CA 0.036 56.413 56.400 -0.039 0.000 0.794 390 E CB 2.084 31.756 29.700 -0.046 0.000 1.210 390 E HN 1.065 nan 8.360 nan 0.000 0.414 391 G N 0.477 109.338 108.800 0.102 0.000 2.855 391 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.352 391 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.352 391 G C -0.006 175.090 174.900 0.326 0.000 1.415 391 G CA -0.438 44.762 45.100 0.167 0.000 0.871 391 G HN 0.375 nan 8.290 nan 0.000 0.543 392 L N -0.076 121.364 121.223 0.362 0.000 2.554 392 L HA 0.252 4.591 4.340 -0.001 0.000 0.225 392 L C 2.213 179.436 176.870 0.588 0.000 1.104 392 L CA 1.399 56.598 54.840 0.597 0.000 0.866 392 L CB -0.026 42.301 42.059 0.447 0.000 1.047 392 L HN 0.738 nan 8.230 nan 0.000 0.468 393 D N 0.220 120.845 120.400 0.375 0.000 2.133 393 D HA -0.326 4.314 4.640 -0.001 0.000 0.195 393 D C 2.071 178.515 176.300 0.241 0.000 0.997 393 D CA 1.504 55.667 54.000 0.272 0.000 0.840 393 D CB -0.051 40.860 40.800 0.186 0.000 0.947 393 D HN 0.291 nan 8.370 nan 0.000 0.452 394 F N -0.085 119.901 119.950 0.059 0.000 2.293 394 F HA -0.114 4.412 4.527 -0.001 0.000 0.300 394 F C 2.112 177.949 175.800 0.062 0.000 1.086 394 F CA 1.355 59.331 58.000 -0.040 0.000 1.375 394 F CB -0.026 38.853 39.000 -0.201 0.000 1.045 394 F HN 0.149 nan 8.300 nan 0.000 0.516 395 H N -0.517 118.873 119.070 0.533 0.000 2.482 395 H HA 0.028 4.583 4.556 -0.001 0.000 0.286 395 H C 2.312 177.931 175.328 0.486 0.000 1.017 395 H CA 0.973 57.380 56.048 0.597 0.000 1.322 395 H CB -0.455 29.749 29.762 0.736 0.000 1.426 395 H HN 0.305 nan 8.280 nan 0.000 0.546 396 R N 0.741 121.408 120.500 0.278 0.000 2.103 396 R HA -0.199 4.141 4.340 -0.001 0.000 0.242 396 R C 2.082 178.286 176.300 -0.158 0.000 1.142 396 R CA 1.385 57.252 56.100 -0.389 0.000 0.960 396 R CB -0.507 29.528 30.300 -0.441 0.000 0.858 396 R HN 0.153 nan 8.270 nan 0.000 0.439 397 F N 0.842 120.661 119.950 -0.219 0.000 2.043 397 F HA -0.313 4.214 4.527 -0.001 0.000 0.297 397 F C 1.582 177.179 175.800 -0.339 0.000 1.118 397 F CA 2.028 59.808 58.000 -0.365 0.000 1.202 397 F CB -0.776 37.841 39.000 -0.638 0.000 0.965 397 F HN 0.064 nan 8.300 nan 0.000 0.482 398 Y N -1.787 118.458 120.300 -0.091 0.000 2.483 398 Y HA -0.159 4.391 4.550 -0.001 0.000 0.291 398 Y C 1.900 177.641 175.900 -0.265 0.000 1.143 398 Y CA 0.988 58.964 58.100 -0.208 0.000 1.289 398 Y CB -0.877 37.518 38.460 -0.109 0.000 0.983 398 Y HN 0.064 nan 8.280 nan 0.000 0.556 399 F N 0.003 119.912 119.950 -0.069 0.000 2.765 399 F HA 0.044 4.570 4.527 -0.001 0.000 0.302 399 F C 1.879 177.579 175.800 -0.167 0.000 1.111 399 F CA 0.393 58.356 58.000 -0.061 0.000 1.359 399 F CB 0.064 38.985 39.000 -0.132 0.000 1.097 399 F HN 0.237 nan 8.300 nan 0.000 0.577 400 E N -1.483 118.635 120.200 -0.137 0.000 2.364 400 E HA 0.079 4.428 4.350 -0.001 0.000 0.203 400 E C 0.859 177.376 176.600 -0.138 0.000 0.888 400 E CA 0.416 56.679 56.400 -0.228 0.000 0.989 400 E CB -0.153 29.363 29.700 -0.306 0.000 0.985 400 E HN 0.236 nan 8.360 nan 0.000 0.499 401 N N 0.936 119.456 118.700 -0.300 0.000 2.523 401 N HA 0.057 4.797 4.740 -0.001 0.000 0.209 401 N C 1.358 176.799 175.510 -0.116 0.000 1.039 401 N CA 0.245 53.133 53.050 -0.271 0.000 1.002 401 N CB -0.145 37.973 38.487 -0.615 0.000 1.270 401 N HN -0.014 nan 8.380 nan 0.000 0.481 402 L N 0.712 121.822 121.223 -0.188 0.000 2.642 402 L HA 0.001 4.340 4.340 -0.001 0.000 0.236 402 L C 1.334 178.183 176.870 -0.034 0.000 1.169 402 L CA 0.874 55.662 54.840 -0.087 0.000 0.851 402 L CB -0.757 41.277 42.059 -0.042 0.000 0.968 402 L HN 0.414 nan 8.230 nan 0.000 0.453 403 W N 0.487 121.685 121.300 -0.171 0.000 2.336 403 W HA -0.276 4.384 4.660 -0.000 0.000 0.277 403 W C 2.220 178.695 176.519 -0.073 0.000 1.211 403 W CA 1.512 58.794 57.345 -0.106 0.000 1.187 403 W CB -0.745 28.677 29.460 -0.064 0.000 1.132 403 W HN 0.494 nan 8.180 nan 0.000 0.562 404 S N 0.608 116.174 115.700 -0.223 0.000 2.894 404 S HA -0.109 4.361 4.470 -0.001 0.000 0.231 404 S C 1.586 176.014 174.600 -0.287 0.000 0.971 404 S CA 0.670 58.647 58.200 -0.371 0.000 1.005 404 S CB -0.643 62.443 63.200 -0.190 0.000 0.799 404 S HN 0.401 nan 8.310 nan 0.000 0.527 405 R N 3.563 123.905 120.500 -0.263 0.000 2.140 405 R HA -0.173 4.167 4.340 -0.001 0.000 0.250 405 R C 0.852 177.052 176.300 -0.167 0.000 1.150 405 R CA 1.844 57.837 56.100 -0.178 0.000 0.966 405 R CB -0.801 29.410 30.300 -0.149 0.000 0.869 405 R HN 0.783 nan 8.270 nan 0.000 0.445 406 N N 0.330 118.892 118.700 -0.229 0.000 2.670 406 N HA -0.040 4.699 4.740 -0.001 0.000 0.296 406 N C -0.714 174.711 175.510 -0.142 0.000 1.216 406 N CA 0.576 53.522 53.050 -0.173 0.000 1.123 406 N CB 0.894 39.254 38.487 -0.211 0.000 1.459 406 N HN 0.082 nan 8.380 nan 0.000 0.509 407 S N -0.018 115.625 115.700 -0.095 0.000 2.820 407 S HA 0.066 4.535 4.470 -0.001 0.000 0.265 407 S C -0.218 174.363 174.600 -0.031 0.000 1.043 407 S CA -0.407 57.752 58.200 -0.068 0.000 1.245 407 S CB 0.580 63.739 63.200 -0.068 0.000 1.187 407 S HN 0.754 nan 8.310 nan 0.000 0.673 408 K N 0.830 121.218 120.400 -0.020 0.000 2.703 408 K HA 0.373 4.693 4.320 -0.001 0.000 0.285 408 K C -3.815 172.799 176.600 0.024 0.000 1.014 408 K CA -1.299 54.995 56.287 0.011 0.000 0.858 408 K CB -0.791 31.733 32.500 0.039 0.000 1.467 408 K HN -0.225 nan 8.250 nan 0.000 0.383 409 P HA 0.257 nan 4.420 nan 0.000 0.268 409 P C -0.952 176.399 177.300 0.086 0.000 1.205 409 P CA -0.638 62.491 63.100 0.048 0.000 0.771 409 P CB 0.754 32.475 31.700 0.035 0.000 0.858 410 V N 3.532 123.502 119.914 0.093 0.000 2.501 410 V HA 0.248 4.368 4.120 -0.001 0.000 0.277 410 V C -1.287 174.889 176.094 0.137 0.000 1.004 410 V CA -0.562 61.810 62.300 0.121 0.000 0.862 410 V CB 0.573 32.442 31.823 0.076 0.000 1.035 410 V HN 0.603 nan 8.190 nan 0.000 0.448 411 H N 4.026 123.127 119.070 0.052 0.000 2.527 411 H HA 0.747 5.303 4.556 -0.000 0.000 0.321 411 H C -0.076 175.280 175.328 0.047 0.000 1.087 411 H CA 0.436 56.507 56.048 0.038 0.000 1.337 411 H CB 1.642 31.420 29.762 0.026 0.000 1.440 411 H HN 0.640 nan 8.280 nan 0.000 0.490 412 T N 4.406 118.666 114.554 -0.491 0.000 2.856 412 T HA 0.416 4.766 4.350 -0.001 0.000 0.283 412 T C -0.707 173.726 174.700 -0.445 0.000 1.008 412 T CA -0.691 61.216 62.100 -0.322 0.000 0.997 412 T CB 1.233 70.013 68.868 -0.147 0.000 0.992 412 T HN 0.665 nan 8.240 nan 0.000 0.454 413 T N 2.785 117.213 114.554 -0.209 0.000 2.861 413 T HA 0.567 4.917 4.350 -0.001 0.000 0.287 413 T C -0.398 174.275 174.700 -0.045 0.000 1.003 413 T CA -0.520 61.504 62.100 -0.126 0.000 0.977 413 T CB 0.850 69.697 68.868 -0.036 0.000 0.996 413 T HN 0.420 nan 8.240 nan 0.000 0.448 414 I N 3.896 124.429 120.570 -0.061 0.000 2.328 414 I HA 0.386 4.556 4.170 -0.001 0.000 0.287 414 I C -0.500 175.628 176.117 0.019 0.000 1.012 414 I CA -0.609 60.661 61.300 -0.049 0.000 1.195 414 I CB 0.846 38.699 38.000 -0.246 0.000 1.350 414 I HN 0.318 nan 8.210 nan 0.000 0.464 415 L N 5.869 127.153 121.223 0.102 0.000 2.331 415 L HA 0.411 4.751 4.340 -0.001 0.000 0.275 415 L C 0.693 177.644 176.870 0.134 0.000 1.022 415 L CA -0.799 54.097 54.840 0.094 0.000 0.812 415 L CB 1.091 43.200 42.059 0.084 0.000 1.257 415 L HN 0.631 nan 8.230 nan 0.000 0.435 416 N N 0.972 119.736 118.700 0.107 0.000 2.714 416 N HA -0.129 4.610 4.740 -0.001 0.000 0.252 416 N C -2.482 173.179 175.510 0.251 0.000 1.014 416 N CA -0.004 53.138 53.050 0.154 0.000 0.735 416 N CB -0.906 37.681 38.487 0.167 0.000 0.924 416 N HN 0.288 nan 8.380 nan 0.000 0.540 417 P HA 0.105 nan 4.420 nan 0.000 0.269 417 P C -0.733 176.606 177.300 0.064 0.000 1.209 417 P CA 0.701 63.897 63.100 0.161 0.000 0.776 417 P CB 0.419 32.133 31.700 0.024 0.000 0.876 418 H N 1.887 120.982 119.070 0.042 0.000 3.018 418 H HA 0.341 4.897 4.556 -0.001 0.000 0.334 418 H C -0.662 174.617 175.328 -0.082 0.000 0.983 418 H CA -0.460 55.558 56.048 -0.050 0.000 1.363 418 H CB 1.194 30.929 29.762 -0.045 0.000 1.668 418 H HN 0.218 nan 8.280 nan 0.000 0.513 419 I N 3.284 123.793 120.570 -0.101 0.000 2.525 419 I HA 0.183 4.352 4.170 -0.001 0.000 0.301 419 I C 0.160 176.142 176.117 -0.224 0.000 0.992 419 I CA -0.372 60.878 61.300 -0.083 0.000 1.162 419 I CB 1.208 39.159 38.000 -0.082 0.000 1.332 419 I HN 0.483 nan 8.210 nan 0.000 0.458 420 H N 6.238 125.354 119.070 0.077 0.000 2.727 420 H HA 0.481 5.037 4.556 -0.001 0.000 0.330 420 H C -0.958 174.412 175.328 0.070 0.000 0.986 420 H CA -0.562 55.532 56.048 0.076 0.000 1.251 420 H CB 1.582 31.399 29.762 0.091 0.000 1.493 420 H HN 0.325 nan 8.280 nan 0.000 0.515 421 L N 4.432 125.748 121.223 0.155 0.000 2.312 421 L HA 0.409 4.749 4.340 -0.001 0.000 0.281 421 L C 0.218 177.180 176.870 0.154 0.000 1.070 421 L CA -0.298 54.621 54.840 0.132 0.000 0.805 421 L CB 0.777 42.889 42.059 0.088 0.000 1.174 421 L HN 0.468 nan 8.230 nan 0.000 0.434 422 M N 3.368 123.072 119.600 0.173 0.000 1.956 422 M HA 0.484 4.964 4.480 -0.001 0.000 0.256 422 M C 0.139 176.536 176.300 0.161 0.000 0.869 422 M CA -0.339 55.054 55.300 0.155 0.000 0.886 422 M CB 1.697 34.392 32.600 0.158 0.000 1.739 422 M HN 0.783 nan 8.290 nan 0.000 0.381 423 G N 0.977 109.854 108.800 0.128 0.000 2.796 423 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.571 423 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.571 423 G C -0.305 174.674 174.900 0.132 0.000 1.370 423 G CA -0.483 44.684 45.100 0.112 0.000 0.856 423 G HN 0.678 nan 8.290 nan 0.000 0.538 424 D N 0.379 120.830 120.400 0.085 0.000 2.348 424 D HA 0.051 4.691 4.640 -0.001 0.000 0.211 424 D C 1.561 177.865 176.300 0.007 0.000 0.998 424 D CA 1.036 55.078 54.000 0.070 0.000 0.873 424 D CB 0.324 41.129 40.800 0.008 0.000 0.925 424 D HN 0.501 nan 8.370 nan 0.000 0.524 425 E N -0.046 120.146 120.200 -0.014 0.000 2.538 425 E HA 0.080 4.430 4.350 -0.001 0.000 0.207 425 E C 0.174 176.806 176.600 0.053 0.000 1.002 425 E CA -0.007 56.255 56.400 -0.231 0.000 0.952 425 E CB 1.044 30.559 29.700 -0.307 0.000 1.031 425 E HN -0.056 nan 8.360 nan 0.000 0.476 426 S N 0.515 116.444 115.700 0.381 0.000 2.672 426 S HA 0.739 5.209 4.470 -0.001 0.000 0.291 426 S C -1.072 173.801 174.600 0.455 0.000 1.145 426 S CA -0.354 58.154 58.200 0.513 0.000 1.013 426 S CB 1.356 64.782 63.200 0.377 0.000 1.017 426 S HN 0.122 nan 8.310 nan 0.000 0.487 427 A N 2.487 125.562 122.820 0.426 0.000 2.515 427 A HA 0.877 5.196 4.320 -0.001 0.000 0.296 427 A C -0.923 176.833 177.584 0.286 0.000 1.094 427 A CA -0.744 51.414 52.037 0.202 0.000 0.718 427 A CB 1.488 20.369 19.000 -0.199 0.000 1.307 427 A HN 1.330 nan 8.150 nan 0.000 0.408 428 C N 1.839 121.294 119.300 0.259 0.000 2.481 428 C HA 0.787 5.247 4.460 -0.001 0.000 0.324 428 C C -1.056 174.114 174.990 0.300 0.000 1.170 428 C CA -0.435 58.758 59.018 0.292 0.000 1.361 428 C CB -0.464 27.430 27.740 0.257 0.000 1.977 428 C HN 0.879 nan 8.230 nan 0.000 0.459 429 I N 5.572 126.338 120.570 0.326 0.000 2.545 429 I HA 0.768 4.938 4.170 -0.001 0.000 0.292 429 I C -0.292 176.008 176.117 0.305 0.000 1.040 429 I CA -0.111 61.379 61.300 0.317 0.000 1.068 429 I CB 1.764 39.979 38.000 0.358 0.000 1.251 429 I HN 0.893 nan 8.210 nan 0.000 0.424 430 A N 7.003 129.989 122.820 0.277 0.000 2.356 430 A HA 0.820 5.140 4.320 -0.001 0.000 0.310 430 A C -1.623 176.080 177.584 0.198 0.000 1.075 430 A CA -0.334 51.778 52.037 0.126 0.000 0.746 430 A CB 1.012 20.066 19.000 0.089 0.000 1.221 430 A HN 0.778 nan 8.150 nan 0.000 0.443 431 Y N 0.399 120.744 120.300 0.075 0.000 2.689 431 Y HA 0.731 5.281 4.550 -0.001 0.000 0.333 431 Y C -1.114 174.812 175.900 0.043 0.000 1.208 431 Y CA -1.765 56.376 58.100 0.068 0.000 1.055 431 Y CB 0.804 39.301 38.460 0.062 0.000 1.304 431 Y HN 0.399 nan 8.280 nan 0.000 0.455 432 I N 2.820 123.507 120.570 0.195 0.000 2.365 432 I HA 0.389 4.558 4.170 -0.001 0.000 0.291 432 I C -0.085 176.176 176.117 0.239 0.000 1.004 432 I CA -0.394 60.973 61.300 0.112 0.000 1.311 432 I CB 1.340 39.394 38.000 0.089 0.000 1.401 432 I HN 0.741 nan 8.210 nan 0.000 0.491 433 R N 7.307 127.912 120.500 0.175 0.000 2.246 433 R HA 0.589 4.929 4.340 -0.001 0.000 0.332 433 R C -1.169 175.197 176.300 0.110 0.000 0.974 433 R CA -0.451 55.775 56.100 0.210 0.000 0.837 433 R CB 0.818 31.259 30.300 0.236 0.000 1.145 433 R HN 0.565 nan 8.270 nan 0.000 0.467 434 I N 3.880 124.502 120.570 0.086 0.000 2.354 434 I HA 0.259 4.428 4.170 -0.001 0.000 0.292 434 I C -0.324 175.829 176.117 0.059 0.000 0.989 434 I CA -0.650 60.692 61.300 0.069 0.000 1.188 434 I CB 2.250 40.287 38.000 0.061 0.000 1.342 434 I HN 0.562 nan 8.210 nan 0.000 0.457 435 T N 5.698 120.310 114.554 0.097 0.000 2.792 435 T HA 0.356 4.706 4.350 -0.001 0.000 0.280 435 T C -0.477 174.346 174.700 0.206 0.000 0.990 435 T CA -0.669 61.508 62.100 0.129 0.000 0.960 435 T CB 1.358 70.305 68.868 0.133 0.000 0.939 435 T HN 0.468 nan 8.240 nan 0.000 0.439 436 Q N 2.692 122.597 119.800 0.176 0.000 2.347 436 Q HA 0.556 4.895 4.340 -0.001 0.000 0.262 436 Q C -1.108 174.997 176.000 0.175 0.000 0.980 436 Q CA -0.834 55.042 55.803 0.122 0.000 0.867 436 Q CB 1.319 30.126 28.738 0.115 0.000 1.242 436 Q HN 0.823 nan 8.270 nan 0.000 0.453 437 Y N -0.131 120.189 120.300 0.032 0.000 2.638 437 Y HA 0.642 5.192 4.550 -0.000 0.000 0.339 437 Y C -0.962 174.945 175.900 0.013 0.000 1.084 437 Y CA -1.215 56.897 58.100 0.020 0.000 1.068 437 Y CB 1.022 39.488 38.460 0.010 0.000 1.294 437 Y HN 0.359 nan 8.280 nan 0.000 0.480 438 L N 0.484 121.770 121.223 0.104 0.000 2.591 438 L HA 0.199 4.539 4.340 -0.001 0.000 0.197 438 L C -0.008 176.934 176.870 0.119 0.000 1.537 438 L CA 0.019 54.868 54.840 0.015 0.000 3.045 438 L CB -0.216 41.859 42.059 0.027 0.000 2.859 438 L HN 1.046 nan 8.230 nan 0.000 0.957 439 D N 0.754 121.216 120.400 0.103 0.000 4.100 439 D HA -0.361 4.278 4.640 -0.001 0.000 0.287 439 D C 0.162 176.525 176.300 0.106 0.000 2.266 439 D CA 0.635 54.697 54.000 0.103 0.000 1.075 439 D CB -0.696 40.176 40.800 0.120 0.000 1.032 439 D HN 1.012 nan 8.370 nan 0.000 1.209 440 A N -0.267 122.609 122.820 0.094 0.000 1.759 440 A HA 0.303 4.623 4.320 -0.001 0.000 0.234 440 A C 1.718 179.333 177.584 0.051 0.000 1.288 440 A CA 1.915 54.001 52.037 0.082 0.000 0.717 440 A CB -2.002 17.078 19.000 0.133 0.000 1.193 440 A HN 2.449 nan 8.150 nan 0.000 0.250 441 G N 0.523 109.342 108.800 0.032 0.000 2.184 441 G HA2 0.241 4.201 3.960 -0.001 0.000 0.264 441 G HA3 0.241 4.201 3.960 -0.001 0.000 0.264 441 G C 1.355 176.260 174.900 0.009 0.000 0.975 441 G CA 1.035 46.145 45.100 0.017 0.000 0.642 441 G HN 3.207 nan 8.290 nan 0.000 0.536 442 G N -0.580 108.228 108.800 0.014 0.000 2.359 442 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.298 442 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.298 442 G C 0.026 174.919 174.900 -0.012 0.000 1.030 442 G CA 0.720 45.823 45.100 0.004 0.000 1.149 442 G HN 1.519 nan 8.290 nan 0.000 0.512 443 I N -0.337 120.217 120.570 -0.027 0.000 2.686 443 I HA 0.317 4.487 4.170 -0.001 0.000 0.295 443 I C -2.451 173.603 176.117 -0.105 0.000 1.114 443 I CA -2.755 58.514 61.300 -0.052 0.000 1.038 443 I CB 2.815 40.787 38.000 -0.046 0.000 1.238 443 I HN -0.130 nan 8.210 nan 0.000 0.420 444 P HA 0.247 nan 4.420 nan 0.000 0.267 444 P C -1.071 176.096 177.300 -0.222 0.000 1.209 444 P CA 0.038 63.045 63.100 -0.154 0.000 0.763 444 P CB 0.425 32.068 31.700 -0.095 0.000 0.816 445 R N 1.681 121.929 120.500 -0.420 0.000 2.837 445 R HA 0.685 5.025 4.340 -0.001 0.000 0.271 445 R C -0.707 175.314 176.300 -0.465 0.000 0.993 445 R CA -0.720 55.107 56.100 -0.455 0.000 0.931 445 R CB 2.124 32.096 30.300 -0.546 0.000 1.206 445 R HN 0.251 nan 8.270 nan 0.000 0.474 446 T N 0.752 115.191 114.554 -0.191 0.000 2.848 446 T HA 0.625 4.974 4.350 -0.001 0.000 0.285 446 T C -1.036 173.729 174.700 0.109 0.000 0.995 446 T CA -0.653 61.434 62.100 -0.022 0.000 0.970 446 T CB 1.819 70.687 68.868 0.000 0.000 0.976 446 T HN 0.655 nan 8.240 nan 0.000 0.441 447 A N 2.766 125.710 122.820 0.207 0.000 2.365 447 A HA 0.804 5.123 4.320 -0.001 0.000 0.318 447 A C -0.646 177.005 177.584 0.112 0.000 1.091 447 A CA -0.745 51.405 52.037 0.188 0.000 0.763 447 A CB 1.609 20.752 19.000 0.240 0.000 1.248 447 A HN 0.725 nan 8.150 nan 0.000 0.442 448 Q N 0.692 120.540 119.800 0.079 0.000 2.377 448 Q HA 0.703 5.043 4.340 -0.001 0.000 0.271 448 Q C -0.974 175.052 176.000 0.043 0.000 1.077 448 Q CA -0.482 55.356 55.803 0.058 0.000 0.820 448 Q CB 1.855 30.621 28.738 0.046 0.000 1.347 448 Q HN 1.083 nan 8.270 nan 0.000 0.444 449 S N 1.619 117.340 115.700 0.034 0.000 2.535 449 S HA 0.471 4.941 4.470 -0.001 0.000 0.272 449 S C -1.477 173.109 174.600 -0.022 0.000 1.149 449 S CA -1.018 57.190 58.200 0.013 0.000 0.888 449 S CB 1.644 64.859 63.200 0.024 0.000 1.110 449 S HN 0.581 nan 8.310 nan 0.000 0.463 450 E N 1.478 121.645 120.200 -0.055 0.000 2.227 450 E HA 0.525 4.875 4.350 -0.001 0.000 0.282 450 E C -0.537 175.953 176.600 -0.184 0.000 1.015 450 E CA -0.330 55.998 56.400 -0.121 0.000 0.823 450 E CB 0.940 30.572 29.700 -0.113 0.000 1.081 450 E HN 0.631 nan 8.360 nan 0.000 0.396 451 E N 1.517 121.495 120.200 -0.370 0.000 2.266 451 E HA 0.492 4.841 4.350 -0.001 0.000 0.268 451 E C -0.871 175.469 176.600 -0.433 0.000 0.879 451 E CA -0.881 55.272 56.400 -0.412 0.000 0.762 451 E CB 2.253 31.614 29.700 -0.565 0.000 1.199 451 E HN 0.263 nan 8.360 nan 0.000 0.422 452 T N 2.515 116.970 114.554 -0.164 0.000 2.812 452 T HA 0.426 4.776 4.350 -0.001 0.000 0.282 452 T C -0.605 174.108 174.700 0.022 0.000 0.990 452 T CA -0.862 61.208 62.100 -0.051 0.000 0.960 452 T CB 0.822 69.697 68.868 0.010 0.000 0.948 452 T HN 0.145 nan 8.240 nan 0.000 0.438 453 R N 2.403 122.938 120.500 0.058 0.000 2.513 453 R HA 0.566 4.905 4.340 -0.001 0.000 0.301 453 R C -1.255 174.998 176.300 -0.078 0.000 0.968 453 R CA -0.683 55.385 56.100 -0.053 0.000 0.872 453 R CB 2.015 32.276 30.300 -0.065 0.000 1.177 453 R HN 0.386 nan 8.270 nan 0.000 0.444 454 V N 3.634 123.473 119.914 -0.126 0.000 2.347 454 V HA 0.363 4.483 4.120 -0.001 0.000 0.280 454 V C -0.634 175.423 176.094 -0.063 0.000 1.021 454 V CA -0.767 61.545 62.300 0.021 0.000 0.847 454 V CB 0.938 32.846 31.823 0.142 0.000 0.990 454 V HN 0.593 nan 8.190 nan 0.000 0.444 455 W N 3.493 124.900 121.300 0.180 0.000 2.469 455 W HA 0.567 5.227 4.660 -0.001 0.000 0.320 455 W C 0.155 176.970 176.519 0.492 0.000 1.086 455 W CA -0.357 57.146 57.345 0.264 0.000 1.211 455 W CB 0.849 30.338 29.460 0.048 0.000 1.298 455 W HN 0.527 nan 8.180 nan 0.000 0.525 456 H N 2.767 122.247 119.070 0.684 0.000 2.689 456 H HA 0.376 4.931 4.556 -0.001 0.000 0.346 456 H C -0.736 174.770 175.328 0.296 0.000 1.037 456 H CA -1.209 55.114 56.048 0.458 0.000 1.234 456 H CB 1.379 31.279 29.762 0.231 0.000 1.572 456 H HN 0.351 nan 8.280 nan 0.000 0.524 457 R N 3.741 123.893 120.500 -0.580 0.000 2.248 457 R HA 0.151 4.490 4.340 -0.001 0.000 0.328 457 R C -0.632 175.287 176.300 -0.635 0.000 1.067 457 R CA -0.236 55.326 56.100 -0.897 0.000 0.924 457 R CB 0.065 29.580 30.300 -1.308 0.000 1.013 457 R HN 0.598 nan 8.270 nan 0.000 0.454 458 R N 3.793 124.089 120.500 -0.341 0.000 2.476 458 R HA 0.173 4.513 4.340 -0.001 0.000 0.305 458 R C -0.939 175.271 176.300 -0.150 0.000 0.965 458 R CA -0.370 55.623 56.100 -0.178 0.000 0.867 458 R CB 0.877 31.168 30.300 -0.016 0.000 1.176 458 R HN 0.779 nan 8.270 nan 0.000 0.447 459 D N 3.880 124.199 120.400 -0.136 0.000 2.686 459 D HA -0.226 4.414 4.640 -0.001 0.000 0.235 459 D C 0.778 177.002 176.300 -0.127 0.000 1.160 459 D CA 1.828 55.763 54.000 -0.107 0.000 0.645 459 D CB -0.859 39.902 40.800 -0.064 0.000 1.039 459 D HN 1.080 nan 8.370 nan 0.000 0.423 460 G N -0.108 108.578 108.800 -0.191 0.000 2.527 460 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.218 460 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.218 460 G C 0.270 175.025 174.900 -0.241 0.000 1.177 460 G CA 0.543 45.526 45.100 -0.194 0.000 0.695 460 G HN 0.711 nan 8.290 nan 0.000 0.517 461 K N -0.127 120.163 120.400 -0.183 0.000 2.123 461 K HA 0.584 4.903 4.320 -0.001 0.000 0.259 461 K C -0.585 175.937 176.600 -0.129 0.000 0.960 461 K CA -1.111 55.100 56.287 -0.127 0.000 0.872 461 K CB 1.428 33.919 32.500 -0.015 0.000 1.079 461 K HN 0.224 nan 8.250 nan 0.000 0.440 462 W N 1.808 123.106 121.300 -0.004 0.000 2.238 462 W HA 0.168 4.827 4.660 -0.000 0.000 0.321 462 W C 0.098 176.799 176.519 0.302 0.000 1.293 462 W CA -0.096 57.305 57.345 0.092 0.000 1.204 462 W CB 0.971 30.360 29.460 -0.119 0.000 1.167 462 W HN 0.411 nan 8.180 nan 0.000 0.553 463 Q N 2.906 123.112 119.800 0.677 0.000 2.372 463 Q HA 0.450 4.790 4.340 -0.001 0.000 0.273 463 Q C -0.679 175.511 176.000 0.316 0.000 1.078 463 Q CA -1.160 54.912 55.803 0.450 0.000 0.806 463 Q CB 2.695 31.563 28.738 0.217 0.000 1.332 463 Q HN 0.376 nan 8.270 nan 0.000 0.435 464 I N 1.877 122.381 120.570 -0.109 0.000 2.471 464 I HA -0.016 4.154 4.170 -0.001 0.000 0.286 464 I C 0.829 176.885 176.117 -0.102 0.000 1.079 464 I CA 0.112 61.178 61.300 -0.391 0.000 1.398 464 I CB 1.222 38.866 38.000 -0.593 0.000 1.403 464 I HN 0.484 nan 8.210 nan 0.000 0.530 465 V N 6.148 126.046 119.914 -0.027 0.000 3.431 465 V HA 0.090 4.210 4.120 -0.001 0.000 0.253 465 V C -0.269 175.877 176.094 0.087 0.000 1.184 465 V CA 0.694 63.019 62.300 0.042 0.000 1.104 465 V CB -0.078 31.785 31.823 0.067 0.000 0.799 465 V HN 0.880 nan 8.190 nan 0.000 0.462 466 H N -0.343 118.701 119.070 -0.044 0.000 3.094 466 H HA 0.483 5.039 4.556 -0.001 0.000 0.335 466 H C -1.445 173.923 175.328 0.066 0.000 1.254 466 H CA -1.019 55.004 56.048 -0.042 0.000 1.240 466 H CB 1.516 31.236 29.762 -0.070 0.000 1.936 466 H HN 0.120 nan 8.280 nan 0.000 0.536 467 F N 2.053 121.520 119.950 -0.805 0.000 2.619 467 F HA 0.538 5.065 4.527 -0.001 0.000 0.308 467 F C -1.831 173.667 175.800 -0.503 0.000 1.097 467 F CA -0.759 56.904 58.000 -0.562 0.000 0.953 467 F CB 1.650 40.493 39.000 -0.263 0.000 1.287 467 F HN 0.704 nan 8.300 nan 0.000 0.446 468 H N 2.793 121.807 119.070 -0.094 0.000 2.823 468 H HA 0.503 5.058 4.556 -0.001 0.000 0.332 468 H C -1.297 174.111 175.328 0.135 0.000 0.980 468 H CA -0.930 55.130 56.048 0.020 0.000 1.286 468 H CB 1.121 30.940 29.762 0.095 0.000 1.541 468 H HN 0.805 nan 8.280 nan 0.000 0.521 469 R N 3.801 124.581 120.500 0.467 0.000 2.445 469 R HA 0.380 4.720 4.340 -0.001 0.000 0.308 469 R C -1.226 175.209 176.300 0.225 0.000 0.961 469 R CA -0.544 55.723 56.100 0.279 0.000 0.862 469 R CB 1.956 32.430 30.300 0.291 0.000 1.144 469 R HN 0.528 nan 8.270 nan 0.000 0.447 470 S N 0.992 116.740 115.700 0.080 0.000 2.502 470 S HA 0.780 5.250 4.470 -0.001 0.000 0.304 470 S C 0.037 174.650 174.600 0.022 0.000 1.097 470 S CA 0.249 58.472 58.200 0.038 0.000 1.045 470 S CB 1.900 65.073 63.200 -0.046 0.000 1.019 470 S HN 0.947 nan 8.310 nan 0.000 0.481 471 G N 2.132 110.949 108.800 0.028 0.000 1.732 471 G HA2 0.353 4.313 3.960 -0.001 0.000 0.054 471 G HA3 0.353 4.313 3.960 -0.001 0.000 0.054 471 G C 0.131 175.049 174.900 0.029 0.000 0.951 471 G CA 0.256 45.370 45.100 0.024 0.000 1.146 471 G HN 1.462 nan 8.290 nan 0.000 0.353 472 A N -0.949 121.889 122.820 0.031 0.000 2.264 472 A HA 0.567 4.887 4.320 -0.001 0.000 0.150 472 A C -2.147 175.446 177.584 0.016 0.000 1.931 472 A CA 1.387 53.441 52.037 0.028 0.000 1.453 472 A CB -0.661 18.355 19.000 0.028 0.000 1.599 472 A HN 0.628 nan 8.150 nan 0.000 0.338 473 P HA 0.453 nan 4.420 nan 0.000 0.274 473 P C 0.259 177.544 177.300 -0.024 0.000 1.256 473 P CA 0.044 63.130 63.100 -0.023 0.000 0.795 473 P CB 0.929 32.622 31.700 -0.013 0.000 1.038 474 S N -0.743 114.917 115.700 -0.066 0.000 2.713 474 S HA 0.824 5.294 4.470 -0.001 0.000 0.277 474 S C -0.278 174.285 174.600 -0.062 0.000 1.168 474 S CA 0.191 58.343 58.200 -0.081 0.000 0.994 474 S CB 0.041 63.150 63.200 -0.152 0.000 1.054 474 S HN 0.507 nan 8.310 nan 0.000 0.555 475 V N 0.000 119.870 119.914 -0.073 0.000 2.409 475 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 475 V CA 0.000 nan 62.300 nan 0.000 1.235 475 V CB 0.000 nan 31.823 nan 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556