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 2oo1_1_B DATA FIRST_RESID 307 DATA SEQUENCE KLSEHLRYCD SILREMLSKK HAAYAWPFYK PVDAEALELH DYHDIIKHPM DATA SEQUENCE DLSTVKRKMD GREYPDAQGF AADVRLMFSN CYKYNPPDHE VVAMARKLQD DATA SEQUENCE VFEMRFAKMP 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 307 K HA 0.000 nan 4.320 nan 0.000 0.191 307 K C 0.000 176.612 176.600 0.020 0.000 0.988 307 K CA 0.000 56.295 56.287 0.014 0.000 0.838 307 K CB 0.000 32.506 32.500 0.010 0.000 1.064 308 L N 1.805 123.041 121.223 0.022 0.000 2.362 308 L HA 0.733 5.073 4.340 0.000 0.000 0.271 308 L C 1.194 178.079 176.870 0.026 0.000 1.002 308 L CA -0.510 54.349 54.840 0.031 0.000 0.818 308 L CB 1.918 43.997 42.059 0.033 0.000 1.298 308 L HN 1.082 nan 8.230 nan 0.000 0.420 309 S N 1.367 117.084 115.700 0.029 0.000 2.587 309 S HA 0.304 4.774 4.470 0.000 0.000 0.260 309 S C 1.286 175.900 174.600 0.023 0.000 1.353 309 S CA 0.408 58.613 58.200 0.009 0.000 0.995 309 S CB 0.571 63.771 63.200 -0.001 0.000 0.912 309 S HN 0.750 nan 8.310 nan 0.000 0.568 310 E N 0.231 120.425 120.200 -0.010 0.000 2.085 310 E HA -0.181 4.169 4.350 0.000 0.000 0.194 310 E C 1.798 178.484 176.600 0.143 0.000 0.994 310 E CA 2.097 58.518 56.400 0.034 0.000 0.801 310 E CB -1.722 27.971 29.700 -0.012 0.000 0.743 310 E HN 0.949 nan 8.360 nan 0.000 0.453 311 H N -0.561 118.517 119.070 0.013 0.000 2.357 311 H HA 0.112 4.668 4.556 0.000 0.000 0.301 311 H C 2.412 177.775 175.328 0.058 0.000 1.082 311 H CA 1.012 57.072 56.048 0.020 0.000 1.342 311 H CB 0.120 29.884 29.762 0.004 0.000 1.389 311 H HN 0.274 nan 8.280 nan 0.000 0.511 312 L N 0.249 121.570 121.223 0.163 0.000 2.217 312 L HA -0.103 4.237 4.340 0.000 0.000 0.211 312 L C 2.478 179.356 176.870 0.013 0.000 1.107 312 L CA 0.675 55.549 54.840 0.056 0.000 0.783 312 L CB -0.130 41.969 42.059 0.067 0.000 0.919 312 L HN 0.199 nan 8.230 nan 0.000 0.442 313 R N -1.065 119.470 120.500 0.058 0.000 2.081 313 R HA -0.216 4.124 4.340 0.000 0.000 0.235 313 R C 2.271 178.599 176.300 0.047 0.000 1.131 313 R CA 1.729 57.855 56.100 0.043 0.000 0.960 313 R CB -0.548 29.787 30.300 0.059 0.000 0.856 313 R HN 0.257 nan 8.270 nan 0.000 0.436 314 Y N 0.937 121.226 120.300 -0.018 0.000 2.145 314 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 314 Y C 2.414 178.277 175.900 -0.062 0.000 1.145 314 Y CA 1.310 59.395 58.100 -0.025 0.000 1.148 314 Y CB -0.361 38.085 38.460 -0.023 0.000 0.981 314 Y HN 0.053 nan 8.280 nan 0.000 0.507 315 C N 0.101 119.376 119.300 -0.043 0.000 2.413 315 C HA -0.204 4.256 4.460 0.000 0.000 0.276 315 C C 2.489 177.180 174.990 -0.499 0.000 1.248 315 C CA 1.645 60.413 59.018 -0.417 0.000 1.742 315 C CB -1.227 26.025 27.740 -0.813 0.000 2.017 315 C HN 0.681 nan 8.230 nan 0.000 0.481 316 D N 0.157 120.380 120.400 -0.295 0.000 2.144 316 D HA -0.125 4.515 4.640 0.000 0.000 0.199 316 D C 2.281 178.523 176.300 -0.096 0.000 0.984 316 D CA 1.531 55.437 54.000 -0.157 0.000 0.834 316 D CB -0.135 40.623 40.800 -0.072 0.000 0.955 316 D HN 0.388 nan 8.370 nan 0.000 0.465 317 S N -1.004 114.614 115.700 -0.137 0.000 2.368 317 S HA -0.092 4.378 4.470 0.000 0.000 0.224 317 S C 2.064 176.598 174.600 -0.110 0.000 1.029 317 S CA 0.889 59.009 58.200 -0.134 0.000 0.988 317 S CB -0.370 62.702 63.200 -0.214 0.000 0.838 317 S HN 0.337 nan 8.310 nan 0.000 0.462 318 I N 1.110 121.592 120.570 -0.147 0.000 2.179 318 I HA -0.160 4.010 4.170 0.000 0.000 0.242 318 I C 2.382 178.608 176.117 0.182 0.000 1.088 318 I CA 0.938 62.260 61.300 0.037 0.000 1.357 318 I CB -0.473 37.643 38.000 0.193 0.000 1.051 318 I HN 0.331 nan 8.210 nan 0.000 0.409 319 L N 1.235 122.586 121.223 0.214 0.000 2.012 319 L HA -0.221 4.119 4.340 0.000 0.000 0.210 319 L C 2.633 179.588 176.870 0.142 0.000 1.073 319 L CA 1.895 56.877 54.840 0.236 0.000 0.748 319 L CB -0.674 41.528 42.059 0.238 0.000 0.891 319 L HN 0.089 nan 8.230 nan 0.000 0.431 320 R N -0.671 119.880 120.500 0.084 0.000 2.120 320 R HA -0.193 4.147 4.340 0.000 0.000 0.234 320 R C 2.233 178.587 176.300 0.090 0.000 1.123 320 R CA 1.469 57.606 56.100 0.063 0.000 0.975 320 R CB -0.339 29.979 30.300 0.028 0.000 0.866 320 R HN 0.599 nan 8.270 nan 0.000 0.446 321 E N 0.891 121.159 120.200 0.113 0.000 2.072 321 E HA -0.176 4.174 4.350 0.000 0.000 0.191 321 E C 1.936 178.707 176.600 0.285 0.000 0.985 321 E CA 1.060 57.569 56.400 0.182 0.000 0.801 321 E CB 0.052 29.860 29.700 0.181 0.000 0.750 321 E HN 0.243 nan 8.360 nan 0.000 0.452 322 M N 0.194 119.930 119.600 0.227 0.000 2.279 322 M HA -0.132 4.348 4.480 0.000 0.000 0.264 322 M C 1.752 178.211 176.300 0.265 0.000 1.062 322 M CA 1.072 56.507 55.300 0.225 0.000 1.099 322 M CB 0.036 32.748 32.600 0.186 0.000 1.394 322 M HN 0.201 nan 8.290 nan 0.000 0.426 323 L N -0.184 121.156 121.223 0.195 0.000 2.611 323 L HA 0.080 4.420 4.340 0.000 0.000 0.229 323 L C 1.177 178.095 176.870 0.080 0.000 1.137 323 L CA -0.536 54.373 54.840 0.114 0.000 0.901 323 L CB -0.223 41.834 42.059 -0.003 0.000 1.098 323 L HN 0.185 nan 8.230 nan 0.000 0.456 324 S N -1.875 113.908 115.700 0.137 0.000 2.652 324 S HA 0.111 4.581 4.470 0.000 0.000 0.270 324 S C 1.268 175.910 174.600 0.070 0.000 1.243 324 S CA -0.716 57.530 58.200 0.077 0.000 0.999 324 S CB 1.848 65.085 63.200 0.063 0.000 0.973 324 S HN -0.061 nan 8.310 nan 0.000 0.544 325 K N 0.790 121.205 120.400 0.025 0.000 2.211 325 K HA -0.070 4.250 4.320 0.000 0.000 0.204 325 K C 2.069 178.645 176.600 -0.039 0.000 1.047 325 K CA 1.696 57.993 56.287 0.017 0.000 0.935 325 K CB -0.891 31.613 32.500 0.006 0.000 0.728 325 K HN 0.781 nan 8.250 nan 0.000 0.452 326 K N -0.298 120.028 120.400 -0.124 0.000 2.113 326 K HA -0.196 4.124 4.320 0.000 0.000 0.208 326 K C 1.131 177.500 176.600 -0.386 0.000 1.047 326 K CA 1.807 57.923 56.287 -0.285 0.000 0.928 326 K CB -0.071 32.144 32.500 -0.475 0.000 0.716 326 K HN 0.479 nan 8.250 nan 0.000 0.446 327 H N -1.730 117.287 119.070 -0.088 0.000 2.674 327 H HA 0.243 4.799 4.556 0.000 0.000 0.274 327 H C 1.199 176.238 175.328 -0.481 0.000 1.121 327 H CA 0.442 56.239 56.048 -0.419 0.000 1.132 327 H CB 0.858 30.488 29.762 -0.220 0.000 1.606 327 H HN 0.239 nan 8.280 nan 0.000 0.558 328 A N 1.170 123.956 122.820 -0.057 0.000 2.019 328 A HA -0.052 4.268 4.320 0.000 0.000 0.219 328 A C 2.530 180.177 177.584 0.104 0.000 1.164 328 A CA 1.370 53.475 52.037 0.112 0.000 0.644 328 A CB -0.382 18.731 19.000 0.189 0.000 0.805 328 A HN 0.373 nan 8.150 nan 0.000 0.449 329 A N -0.891 121.939 122.820 0.016 0.000 2.019 329 A HA 0.012 4.332 4.320 0.000 0.000 0.219 329 A C 1.848 179.600 177.584 0.279 0.000 1.164 329 A CA 1.567 53.730 52.037 0.210 0.000 0.644 329 A CB -0.635 18.500 19.000 0.226 0.000 0.805 329 A HN 1.030 nan 8.150 nan 0.000 0.449 330 Y N -4.848 115.551 120.300 0.165 0.000 2.430 330 Y HA 0.675 5.225 4.550 0.000 0.000 0.254 330 Y C 1.930 177.817 175.900 -0.021 0.000 1.088 330 Y CA -0.040 58.078 58.100 0.029 0.000 1.267 330 Y CB -0.295 38.218 38.460 0.088 0.000 1.204 330 Y HN 0.088 nan 8.280 nan 0.000 0.515 331 A N 2.120 124.889 122.820 -0.085 0.000 2.123 331 A HA 0.016 4.336 4.320 0.000 0.000 0.214 331 A C 1.719 179.073 177.584 -0.384 0.000 1.152 331 A CA 0.637 52.699 52.037 0.040 0.000 0.728 331 A CB -1.225 17.881 19.000 0.178 0.000 0.814 331 A HN 0.786 nan 8.150 nan 0.000 0.464 332 W N 0.365 121.243 121.300 -0.702 0.000 2.392 332 W HA -0.034 4.626 4.660 -0.000 0.000 0.279 332 W C -1.687 174.343 176.519 -0.814 0.000 1.225 332 W CA 1.108 57.664 57.345 -1.314 0.000 1.233 332 W CB -2.107 26.927 29.460 -0.709 0.000 1.122 332 W HN 0.251 nan 8.180 nan 0.000 0.561 333 P HA -0.135 nan 4.420 nan 0.000 0.225 333 P C 0.814 177.505 177.300 -1.015 0.000 1.148 333 P CA 1.511 63.894 63.100 -1.195 0.000 0.779 333 P CB -0.579 30.120 31.700 -1.668 0.000 0.780 334 F N -4.291 115.509 119.950 -0.249 0.000 2.727 334 F HA 0.150 4.677 4.527 0.000 0.000 0.302 334 F C 1.704 177.544 175.800 0.066 0.000 1.097 334 F CA -0.070 57.856 58.000 -0.124 0.000 1.330 334 F CB -0.824 38.078 39.000 -0.163 0.000 1.084 334 F HN -0.129 nan 8.300 nan 0.000 0.578 335 Y N 0.939 121.276 120.300 0.061 0.000 2.293 335 Y HA 0.027 4.577 4.550 0.000 0.000 0.291 335 Y C 0.935 176.856 175.900 0.036 0.000 1.137 335 Y CA 0.319 58.462 58.100 0.070 0.000 1.202 335 Y CB -0.533 37.985 38.460 0.097 0.000 0.990 335 Y HN -0.042 nan 8.280 nan 0.000 0.537 336 K N -1.112 119.390 120.400 0.169 0.000 2.512 336 K HA 0.366 4.686 4.320 0.000 0.000 0.263 336 K C -2.895 173.718 176.600 0.022 0.000 0.966 336 K CA -2.147 54.189 56.287 0.082 0.000 0.851 336 K CB 1.957 34.501 32.500 0.074 0.000 1.395 336 K HN -0.326 nan 8.250 nan 0.000 0.440 337 P HA -0.019 nan 4.420 nan 0.000 0.267 337 P C -0.594 176.656 177.300 -0.083 0.000 1.200 337 P CA -0.356 62.733 63.100 -0.018 0.000 0.772 337 P CB 0.390 32.095 31.700 0.009 0.000 0.855 338 V N 3.356 123.164 119.914 -0.177 0.000 2.493 338 V HA -0.062 4.058 4.120 0.000 0.000 0.292 338 V C 0.878 176.808 176.094 -0.273 0.000 1.016 338 V CA 0.735 62.819 62.300 -0.360 0.000 1.097 338 V CB -0.228 31.112 31.823 -0.805 0.000 0.947 338 V HN 0.547 nan 8.190 nan 0.000 0.479 339 D N 4.637 124.917 120.400 -0.200 0.000 2.500 339 D HA 0.413 5.053 4.640 0.000 0.000 0.219 339 D C 0.882 177.098 176.300 -0.141 0.000 1.137 339 D CA 0.191 54.126 54.000 -0.109 0.000 0.946 339 D CB 1.393 42.154 40.800 -0.065 0.000 1.022 339 D HN 0.562 nan 8.370 nan 0.000 0.518 340 A N 2.840 125.584 122.820 -0.127 0.000 1.877 340 A HA -0.173 4.147 4.320 0.000 0.000 0.216 340 A C 2.149 179.706 177.584 -0.044 0.000 1.186 340 A CA 1.261 53.224 52.037 -0.123 0.000 0.620 340 A CB -0.263 18.755 19.000 0.030 0.000 0.822 340 A HN 0.483 nan 8.150 nan 0.000 0.443 341 E N -0.769 119.445 120.200 0.023 0.000 2.023 341 E HA -0.163 4.187 4.350 0.000 0.000 0.196 341 E C 2.548 179.148 176.600 -0.000 0.000 1.003 341 E CA 1.345 57.766 56.400 0.035 0.000 0.809 341 E CB -1.085 28.642 29.700 0.045 0.000 0.755 341 E HN 0.848 nan 8.360 nan 0.000 0.449 342 A N 0.163 122.973 122.820 -0.016 0.000 1.948 342 A HA -0.116 4.204 4.320 0.000 0.000 0.220 342 A C 2.200 179.759 177.584 -0.042 0.000 1.177 342 A CA 1.702 53.724 52.037 -0.025 0.000 0.636 342 A CB -0.488 18.495 19.000 -0.029 0.000 0.815 342 A HN 0.413 nan 8.150 nan 0.000 0.449 343 L N -1.045 120.133 121.223 -0.074 0.000 2.607 343 L HA 0.037 4.377 4.340 0.000 0.000 0.228 343 L C 0.391 177.191 176.870 -0.116 0.000 1.123 343 L CA 0.377 55.166 54.840 -0.084 0.000 0.890 343 L CB -0.079 41.914 42.059 -0.110 0.000 1.103 343 L HN 0.386 nan 8.230 nan 0.000 0.468 344 E N -0.065 120.041 120.200 -0.155 0.000 2.328 344 E HA -0.222 4.128 4.350 0.000 0.000 0.233 344 E C 0.139 176.411 176.600 -0.547 0.000 1.219 344 E CA 0.561 56.739 56.400 -0.370 0.000 0.717 344 E CB -2.862 26.719 29.700 -0.198 0.000 1.210 344 E HN 0.456 nan 8.360 nan 0.000 0.381 345 L N 1.464 122.498 121.223 -0.315 0.000 2.387 345 L HA 0.263 4.603 4.340 0.000 0.000 0.267 345 L C 1.678 178.491 176.870 -0.095 0.000 1.197 345 L CA -0.535 54.219 54.840 -0.143 0.000 1.070 345 L CB 0.053 42.050 42.059 -0.104 0.000 1.349 345 L HN 0.293 nan 8.230 nan 0.000 0.422 346 H N 1.117 120.256 119.070 0.115 0.000 2.524 346 H HA -0.084 4.472 4.556 0.000 0.000 0.282 346 H C 1.208 176.609 175.328 0.121 0.000 1.016 346 H CA 1.078 57.190 56.048 0.106 0.000 1.270 346 H CB 0.149 29.958 29.762 0.079 0.000 1.394 346 H HN 0.691 nan 8.280 nan 0.000 0.568 347 D N -1.007 119.531 120.400 0.230 0.000 2.369 347 D HA -0.130 4.510 4.640 0.000 0.000 0.211 347 D C 1.869 178.272 176.300 0.172 0.000 1.077 347 D CA -0.271 53.853 54.000 0.206 0.000 0.842 347 D CB -0.777 40.151 40.800 0.213 0.000 0.947 347 D HN 0.193 nan 8.370 nan 0.000 0.509 348 Y N 1.786 122.053 120.300 -0.055 0.000 2.081 348 Y HA -0.270 4.280 4.550 -0.000 0.000 0.280 348 Y C 1.972 177.650 175.900 -0.369 0.000 1.163 348 Y CA 2.043 59.875 58.100 -0.447 0.000 1.135 348 Y CB -0.290 37.730 38.460 -0.734 0.000 0.970 348 Y HN 0.111 nan 8.280 nan 0.000 0.498 349 H N -0.535 118.515 119.070 -0.034 0.000 2.555 349 H HA -0.042 4.514 4.556 0.000 0.000 0.269 349 H C 1.267 176.540 175.328 -0.091 0.000 0.988 349 H CA 1.041 57.037 56.048 -0.087 0.000 1.178 349 H CB 0.009 29.780 29.762 0.015 0.000 1.373 349 H HN 0.509 nan 8.280 nan 0.000 0.588 350 D N 0.375 120.791 120.400 0.027 0.000 2.149 350 D HA -0.037 4.603 4.640 0.000 0.000 0.201 350 D C 2.150 178.427 176.300 -0.038 0.000 0.972 350 D CA 0.554 54.562 54.000 0.012 0.000 0.835 350 D CB 0.374 41.200 40.800 0.044 0.000 0.966 350 D HN 0.394 nan 8.370 nan 0.000 0.476 351 I N 0.272 120.791 120.570 -0.085 0.000 2.628 351 I HA -0.044 4.126 4.170 0.000 0.000 0.255 351 I C 0.498 176.508 176.117 -0.177 0.000 1.119 351 I CA 0.308 61.558 61.300 -0.084 0.000 1.448 351 I CB 0.596 38.611 38.000 0.027 0.000 1.133 351 I HN -0.179 nan 8.210 nan 0.000 0.438 352 I N 2.463 122.807 120.570 -0.376 0.000 2.307 352 I HA 0.125 4.295 4.170 0.000 0.000 0.287 352 I C 0.848 176.812 176.117 -0.255 0.000 1.054 352 I CA -0.008 61.056 61.300 -0.392 0.000 1.218 352 I CB 1.024 38.559 38.000 -0.775 0.000 1.398 352 I HN 0.114 nan 8.210 nan 0.000 0.475 353 K N 4.042 124.312 120.400 -0.217 0.000 2.305 353 K HA 0.067 4.387 4.320 0.000 0.000 0.199 353 K C 0.211 176.460 176.600 -0.584 0.000 1.047 353 K CA 0.803 56.874 56.287 -0.360 0.000 0.976 353 K CB 0.200 32.456 32.500 -0.407 0.000 0.765 353 K HN 0.475 nan 8.250 nan 0.000 0.474 354 H N 0.469 119.536 119.070 -0.006 0.000 2.607 354 H HA 0.303 4.859 4.556 0.000 0.000 0.248 354 H C -2.520 172.814 175.328 0.009 0.000 1.355 354 H CA -2.561 53.491 56.048 0.008 0.000 1.524 354 H CB 0.879 30.638 29.762 -0.005 0.000 1.563 354 H HN -0.102 nan 8.280 nan 0.000 0.509 355 P HA 0.086 nan 4.420 nan 0.000 0.268 355 P C 0.002 177.352 177.300 0.083 0.000 1.208 355 P CA -0.140 63.037 63.100 0.128 0.000 0.777 355 P CB 0.763 32.586 31.700 0.205 0.000 0.875 356 M N 2.222 121.847 119.600 0.042 0.000 2.471 356 M HA 0.418 4.899 4.480 0.000 0.000 0.284 356 M C -2.208 174.075 176.300 -0.028 0.000 1.203 356 M CA -0.371 54.923 55.300 -0.009 0.000 0.915 356 M CB 1.979 34.541 32.600 -0.063 0.000 1.734 356 M HN 0.485 nan 8.290 nan 0.000 0.485 357 D N 2.818 123.201 120.400 -0.030 0.000 2.665 357 D HA 0.275 4.915 4.640 0.000 0.000 0.287 357 D C -0.313 175.980 176.300 -0.012 0.000 1.266 357 D CA -0.559 53.434 54.000 -0.012 0.000 0.830 357 D CB 0.702 41.520 40.800 0.031 0.000 1.356 357 D HN 0.694 nan 8.370 nan 0.000 0.437 358 L N 0.489 121.731 121.223 0.032 0.000 2.141 358 L HA -0.149 4.191 4.340 0.000 0.000 0.209 358 L C 2.618 179.525 176.870 0.061 0.000 1.094 358 L CA 1.779 56.645 54.840 0.044 0.000 0.763 358 L CB -0.468 41.663 42.059 0.120 0.000 0.908 358 L HN 0.545 nan 8.230 nan 0.000 0.437 359 S N -1.652 114.086 115.700 0.063 0.000 2.387 359 S HA -0.148 4.322 4.470 0.000 0.000 0.226 359 S C 1.924 176.549 174.600 0.042 0.000 1.026 359 S CA 1.417 59.644 58.200 0.045 0.000 0.972 359 S CB -0.571 62.652 63.200 0.038 0.000 0.814 359 S HN 0.320 nan 8.310 nan 0.000 0.477 360 T N 2.356 116.934 114.554 0.039 0.000 2.777 360 T HA 0.005 4.355 4.350 0.000 0.000 0.266 360 T C 1.904 176.644 174.700 0.068 0.000 1.040 360 T CA 1.409 63.531 62.100 0.037 0.000 1.141 360 T CB -0.580 68.305 68.868 0.027 0.000 0.868 360 T HN 0.285 nan 8.240 nan 0.000 0.444 361 V N 1.658 121.627 119.914 0.092 0.000 2.343 361 V HA -0.182 3.938 4.120 0.000 0.000 0.247 361 V C 2.505 178.751 176.094 0.254 0.000 1.051 361 V CA 1.708 64.134 62.300 0.210 0.000 1.036 361 V CB -0.553 31.340 31.823 0.117 0.000 0.654 361 V HN 0.450 nan 8.190 nan 0.000 0.451 362 K N 0.336 120.830 120.400 0.156 0.000 2.032 362 K HA -0.248 4.072 4.320 0.000 0.000 0.209 362 K C 2.418 179.072 176.600 0.090 0.000 1.048 362 K CA 1.874 58.236 56.287 0.125 0.000 0.927 362 K CB -0.236 32.308 32.500 0.073 0.000 0.712 362 K HN 0.312 nan 8.250 nan 0.000 0.441 363 R N 0.970 121.503 120.500 0.056 0.000 2.094 363 R HA -0.177 4.163 4.340 0.000 0.000 0.239 363 R C 2.034 178.332 176.300 -0.003 0.000 1.137 363 R CA 2.152 58.264 56.100 0.021 0.000 0.943 363 R CB -0.078 30.226 30.300 0.007 0.000 0.850 363 R HN 0.159 nan 8.270 nan 0.000 0.433 364 K N -0.289 120.097 120.400 -0.025 0.000 2.097 364 K HA -0.174 4.146 4.320 0.000 0.000 0.206 364 K C 2.058 178.565 176.600 -0.154 0.000 1.049 364 K CA 1.628 57.803 56.287 -0.186 0.000 0.933 364 K CB -0.160 32.097 32.500 -0.405 0.000 0.717 364 K HN 0.149 nan 8.250 nan 0.000 0.442 365 M N 1.560 121.231 119.600 0.120 0.000 2.099 365 M HA -0.120 4.360 4.480 0.000 0.000 0.262 365 M C 0.965 177.321 176.300 0.094 0.000 1.067 365 M CA 1.818 57.257 55.300 0.231 0.000 1.124 365 M CB -0.107 32.661 32.600 0.280 0.000 1.353 365 M HN -0.051 nan 8.290 nan 0.000 0.410 366 D N -0.331 120.106 120.400 0.062 0.000 2.218 366 D HA -0.037 4.603 4.640 0.000 0.000 0.204 366 D C 1.641 177.948 176.300 0.011 0.000 0.976 366 D CA 1.520 55.539 54.000 0.032 0.000 0.853 366 D CB -0.531 40.283 40.800 0.025 0.000 0.939 366 D HN 0.588 nan 8.370 nan 0.000 0.481 367 G N -0.075 108.720 108.800 -0.008 0.000 3.233 367 G HA2 -0.073 3.887 3.960 0.000 0.000 0.227 367 G HA3 -0.073 3.887 3.960 0.000 0.000 0.227 367 G C 0.195 175.074 174.900 -0.035 0.000 1.175 367 G CA -0.396 44.688 45.100 -0.027 0.000 0.781 367 G HN -0.045 nan 8.290 nan 0.000 0.542 368 R N 0.116 120.608 120.500 -0.013 0.000 3.502 368 R HA -0.181 4.159 4.340 0.000 0.000 0.266 368 R C 0.592 176.872 176.300 -0.034 0.000 1.077 368 R CA 0.994 57.097 56.100 0.004 0.000 0.718 368 R CB -2.390 27.918 30.300 0.013 0.000 1.120 368 R HN 0.611 nan 8.270 nan 0.000 0.457 369 E N -0.674 119.444 120.200 -0.136 0.000 2.442 369 E HA -0.024 4.326 4.350 0.000 0.000 0.195 369 E C -0.311 176.165 176.600 -0.207 0.000 1.030 369 E CA 0.334 56.612 56.400 -0.203 0.000 0.869 369 E CB 0.113 29.622 29.700 -0.318 0.000 0.857 369 E HN 0.285 nan 8.360 nan 0.000 0.505 370 Y N 1.535 121.876 120.300 0.068 0.000 2.365 370 Y HA 0.089 4.639 4.550 0.000 0.000 0.340 370 Y C -1.225 174.723 175.900 0.079 0.000 1.016 370 Y CA -2.539 55.616 58.100 0.092 0.000 1.196 370 Y CB 0.537 39.084 38.460 0.144 0.000 1.167 370 Y HN 0.010 nan 8.280 nan 0.000 0.509 371 P HA -0.033 nan 4.420 nan 0.000 0.222 371 P C -0.637 176.758 177.300 0.158 0.000 1.153 371 P CA 1.091 64.280 63.100 0.148 0.000 0.798 371 P CB 0.629 32.398 31.700 0.114 0.000 0.796 372 D N -3.015 117.508 120.400 0.205 0.000 2.665 372 D HA 0.374 5.014 4.640 0.000 0.000 0.287 372 D C 0.642 177.084 176.300 0.236 0.000 1.266 372 D CA -0.550 53.568 54.000 0.196 0.000 0.830 372 D CB 0.033 40.934 40.800 0.169 0.000 1.356 372 D HN -0.133 nan 8.370 nan 0.000 0.437 373 A N -0.537 122.443 122.820 0.267 0.000 1.972 373 A HA -0.163 4.157 4.320 0.000 0.000 0.219 373 A C 1.999 179.821 177.584 0.398 0.000 1.169 373 A CA 2.117 54.371 52.037 0.361 0.000 0.635 373 A CB -0.879 18.340 19.000 0.366 0.000 0.810 373 A HN 0.374 nan 8.150 nan 0.000 0.446 374 Q N -1.207 118.774 119.800 0.302 0.000 2.124 374 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 374 Q C 2.403 178.481 176.000 0.129 0.000 0.977 374 Q CA 1.192 57.136 55.803 0.234 0.000 0.850 374 Q CB -1.116 27.731 28.738 0.183 0.000 0.901 374 Q HN 0.898 nan 8.270 nan 0.000 0.429 375 G N -0.457 108.432 108.800 0.148 0.000 2.402 375 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 375 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 375 G C 1.200 176.070 174.900 -0.050 0.000 1.162 375 G CA 0.811 46.003 45.100 0.152 0.000 0.777 375 G HN 0.538 nan 8.290 nan 0.000 0.539 376 F N 2.557 122.214 119.950 -0.489 0.000 2.069 376 F HA 0.028 4.555 4.527 0.000 0.000 0.298 376 F C 2.776 178.291 175.800 -0.475 0.000 1.113 376 F CA 1.618 59.048 58.000 -0.951 0.000 1.214 376 F CB -0.519 38.096 39.000 -0.643 0.000 0.978 376 F HN 0.223 nan 8.300 nan 0.000 0.474 377 A N 0.702 123.283 122.820 -0.399 0.000 1.940 377 A HA -0.116 4.204 4.320 0.000 0.000 0.219 377 A C 2.440 179.767 177.584 -0.429 0.000 1.176 377 A CA 2.091 53.807 52.037 -0.534 0.000 0.631 377 A CB -1.681 16.977 19.000 -0.569 0.000 0.814 377 A HN 0.618 nan 8.150 nan 0.000 0.446 378 A N -0.077 122.596 122.820 -0.246 0.000 1.883 378 A HA -0.217 4.103 4.320 0.000 0.000 0.217 378 A C 1.815 179.264 177.584 -0.225 0.000 1.186 378 A CA 2.037 53.974 52.037 -0.166 0.000 0.624 378 A CB -0.648 18.315 19.000 -0.061 0.000 0.822 378 A HN 0.453 nan 8.150 nan 0.000 0.444 379 D N -0.494 119.751 120.400 -0.259 0.000 2.144 379 D HA -0.085 4.555 4.640 0.000 0.000 0.199 379 D C 2.049 178.082 176.300 -0.445 0.000 0.984 379 D CA 1.329 55.178 54.000 -0.252 0.000 0.834 379 D CB -0.300 40.440 40.800 -0.100 0.000 0.955 379 D HN 0.214 nan 8.370 nan 0.000 0.465 380 V N 0.799 120.278 119.914 -0.724 0.000 2.358 380 V HA -0.176 3.944 4.120 0.000 0.000 0.246 380 V C 2.407 178.032 176.094 -0.782 0.000 1.047 380 V CA 1.425 63.148 62.300 -0.962 0.000 1.035 380 V CB -0.306 30.611 31.823 -1.510 0.000 0.658 380 V HN 0.144 nan 8.190 nan 0.000 0.452 381 R N -0.482 119.709 120.500 -0.515 0.000 2.115 381 R HA -0.089 4.251 4.340 0.000 0.000 0.230 381 R C 2.253 178.455 176.300 -0.163 0.000 1.111 381 R CA 1.204 57.181 56.100 -0.205 0.000 0.976 381 R CB -0.535 29.700 30.300 -0.108 0.000 0.870 381 R HN 0.393 nan 8.270 nan 0.000 0.445 382 L N 1.234 122.338 121.223 -0.198 0.000 2.043 382 L HA -0.205 4.135 4.340 0.000 0.000 0.212 382 L C 2.305 179.068 176.870 -0.178 0.000 1.075 382 L CA 1.719 56.475 54.840 -0.140 0.000 0.752 382 L CB -0.415 41.576 42.059 -0.113 0.000 0.891 382 L HN 0.162 nan 8.230 nan 0.000 0.432 383 M N -1.768 117.641 119.600 -0.318 0.000 2.065 383 M HA -0.270 4.210 4.480 0.000 0.000 0.259 383 M C 2.138 178.195 176.300 -0.404 0.000 1.069 383 M CA 2.115 57.187 55.300 -0.380 0.000 1.110 383 M CB -0.230 32.010 32.600 -0.601 0.000 1.328 383 M HN 0.268 nan 8.290 nan 0.000 0.405 384 F N 0.200 119.888 119.950 -0.437 0.000 2.146 384 F HA -0.118 4.409 4.527 0.000 0.000 0.298 384 F C 2.741 178.120 175.800 -0.703 0.000 1.096 384 F CA 1.438 59.041 58.000 -0.660 0.000 1.275 384 F CB -1.245 37.427 39.000 -0.546 0.000 1.008 384 F HN 0.184 nan 8.300 nan 0.000 0.480 385 S N 0.174 115.795 115.700 -0.131 0.000 2.382 385 S HA -0.182 4.288 4.470 0.000 0.000 0.228 385 S C 1.848 176.433 174.600 -0.025 0.000 1.027 385 S CA 1.235 59.436 58.200 0.001 0.000 0.991 385 S CB -0.419 62.813 63.200 0.055 0.000 0.823 385 S HN 0.351 nan 8.310 nan 0.000 0.469 386 N N 0.925 119.591 118.700 -0.057 0.000 2.166 386 N HA -0.093 4.647 4.740 0.000 0.000 0.186 386 N C 1.898 177.427 175.510 0.031 0.000 1.019 386 N CA 0.920 53.962 53.050 -0.014 0.000 0.856 386 N CB -0.957 37.524 38.487 -0.011 0.000 0.993 386 N HN 0.448 nan 8.380 nan 0.000 0.426 387 C N 0.564 119.839 119.300 -0.043 0.000 2.436 387 C HA -0.133 4.327 4.460 0.000 0.000 0.277 387 C C 2.378 177.396 174.990 0.047 0.000 1.241 387 C CA 0.544 59.562 59.018 -0.001 0.000 1.721 387 C CB -1.345 26.384 27.740 -0.019 0.000 2.043 387 C HN 0.394 nan 8.230 nan 0.000 0.472 388 Y N 1.393 121.748 120.300 0.092 0.000 2.224 388 Y HA -0.084 4.466 4.550 0.000 0.000 0.289 388 Y C 2.547 178.470 175.900 0.039 0.000 1.146 388 Y CA 1.774 59.903 58.100 0.048 0.000 1.182 388 Y CB -1.030 37.446 38.460 0.026 0.000 0.983 388 Y HN 0.451 nan 8.280 nan 0.000 0.524 389 K N -0.848 119.661 120.400 0.182 0.000 2.025 389 K HA -0.233 4.087 4.320 0.000 0.000 0.207 389 K C 2.152 178.807 176.600 0.093 0.000 1.049 389 K CA 1.480 57.833 56.287 0.109 0.000 0.933 389 K CB -0.527 32.016 32.500 0.072 0.000 0.714 389 K HN 0.285 nan 8.250 nan 0.000 0.438 390 Y N 1.301 121.600 120.300 -0.000 0.000 2.243 390 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 390 Y C -0.050 175.869 175.900 0.031 0.000 1.124 390 Y CA 0.927 59.020 58.100 -0.011 0.000 1.159 390 Y CB -0.021 38.445 38.460 0.010 0.000 1.008 390 Y HN 0.071 nan 8.280 nan 0.000 0.527 391 N N 1.285 119.996 118.700 0.019 0.000 2.508 391 N HA 0.240 4.980 4.740 0.000 0.000 0.285 391 N C -2.776 172.725 175.510 -0.016 0.000 1.144 391 N CA -1.614 51.409 53.050 -0.046 0.000 0.978 391 N CB 0.602 39.081 38.487 -0.013 0.000 1.180 391 N HN -0.044 nan 8.380 nan 0.000 0.484 392 P HA 0.048 nan 4.420 nan 0.000 0.268 392 P C -1.883 175.463 177.300 0.078 0.000 1.205 392 P CA -0.987 62.130 63.100 0.029 0.000 0.771 392 P CB 0.348 32.071 31.700 0.039 0.000 0.858 393 P HA -0.156 nan 4.420 nan 0.000 0.225 393 P C 0.472 177.806 177.300 0.057 0.000 1.148 393 P CA 1.377 64.505 63.100 0.048 0.000 0.779 393 P CB -0.055 31.650 31.700 0.008 0.000 0.780 394 D N -2.878 117.557 120.400 0.059 0.000 2.328 394 D HA -0.076 4.564 4.640 0.000 0.000 0.221 394 D C 0.724 177.078 176.300 0.091 0.000 1.072 394 D CA -0.285 53.747 54.000 0.054 0.000 0.850 394 D CB -1.268 39.544 40.800 0.020 0.000 0.922 394 D HN 0.156 nan 8.370 nan 0.000 0.516 395 H N 1.390 120.473 119.070 0.021 0.000 2.815 395 H HA 0.074 4.630 4.556 0.000 0.000 0.350 395 H C 1.050 176.398 175.328 0.033 0.000 1.080 395 H CA 0.286 56.350 56.048 0.026 0.000 1.433 395 H CB 1.606 31.387 29.762 0.032 0.000 1.432 395 H HN -0.075 nan 8.280 nan 0.000 0.592 396 E N 3.423 123.828 120.200 0.343 0.000 2.160 396 E HA -0.141 4.209 4.350 0.000 0.000 0.195 396 E C 1.977 178.730 176.600 0.255 0.000 0.991 396 E CA 1.272 57.820 56.400 0.247 0.000 0.810 396 E CB -0.457 29.332 29.700 0.149 0.000 0.742 396 E HN 0.443 nan 8.360 nan 0.000 0.466 397 V N -0.663 119.455 119.914 0.340 0.000 2.490 397 V HA -0.177 3.943 4.120 0.000 0.000 0.250 397 V C 2.115 178.248 176.094 0.064 0.000 1.061 397 V CA 1.541 63.812 62.300 -0.049 0.000 1.064 397 V CB -0.097 31.478 31.823 -0.414 0.000 0.670 397 V HN 0.236 nan 8.190 nan 0.000 0.461 398 V N 0.435 120.418 119.914 0.115 0.000 2.427 398 V HA -0.175 3.945 4.120 0.000 0.000 0.248 398 V C 2.767 178.977 176.094 0.193 0.000 1.051 398 V CA 1.950 64.376 62.300 0.211 0.000 1.048 398 V CB -1.058 30.888 31.823 0.205 0.000 0.666 398 V HN 0.636 nan 8.190 nan 0.000 0.456 399 A N -0.716 122.177 122.820 0.122 0.000 1.969 399 A HA -0.186 4.135 4.320 0.000 0.000 0.218 399 A C 2.207 179.824 177.584 0.055 0.000 1.169 399 A CA 1.935 54.011 52.037 0.064 0.000 0.635 399 A CB -0.409 18.619 19.000 0.046 0.000 0.810 399 A HN 0.510 nan 8.150 nan 0.000 0.445 400 M N -0.641 119.021 119.600 0.104 0.000 2.123 400 M HA -0.056 4.424 4.480 0.000 0.000 0.263 400 M C 2.579 179.007 176.300 0.213 0.000 1.069 400 M CA 1.302 56.693 55.300 0.152 0.000 1.133 400 M CB -0.426 32.239 32.600 0.108 0.000 1.356 400 M HN 0.428 nan 8.290 nan 0.000 0.415 401 A N 0.567 123.547 122.820 0.266 0.000 1.892 401 A HA -0.251 4.069 4.320 0.000 0.000 0.218 401 A C 2.167 179.672 177.584 -0.132 0.000 1.188 401 A CA 2.251 54.322 52.037 0.055 0.000 0.631 401 A CB -0.865 18.165 19.000 0.050 0.000 0.822 401 A HN 0.473 nan 8.150 nan 0.000 0.447 402 R N -0.658 119.854 120.500 0.019 0.000 2.081 402 R HA -0.140 4.200 4.340 0.000 0.000 0.235 402 R C 2.459 178.654 176.300 -0.174 0.000 1.131 402 R CA 1.894 57.946 56.100 -0.080 0.000 0.960 402 R CB -0.209 30.063 30.300 -0.046 0.000 0.856 402 R HN 0.389 nan 8.270 nan 0.000 0.436 403 K N 0.285 120.585 120.400 -0.166 0.000 2.057 403 K HA -0.084 4.236 4.320 0.000 0.000 0.206 403 K C 1.998 178.486 176.600 -0.186 0.000 1.050 403 K CA 1.313 57.431 56.287 -0.282 0.000 0.935 403 K CB -0.610 31.538 32.500 -0.588 0.000 0.715 403 K HN 0.287 nan 8.250 nan 0.000 0.439 404 L N 1.154 122.363 121.223 -0.022 0.000 2.109 404 L HA 0.039 4.379 4.340 0.000 0.000 0.207 404 L C 2.649 179.453 176.870 -0.110 0.000 1.086 404 L CA 2.111 57.008 54.840 0.096 0.000 0.760 404 L CB -0.655 41.556 42.059 0.252 0.000 0.910 404 L HN 0.439 nan 8.230 nan 0.000 0.437 405 Q N -0.851 118.591 119.800 -0.596 0.000 2.170 405 Q HA -0.228 4.112 4.340 0.000 0.000 0.203 405 Q C 1.610 177.500 176.000 -0.184 0.000 0.976 405 Q CA 1.781 57.149 55.803 -0.726 0.000 0.858 405 Q CB 0.012 28.036 28.738 -1.189 0.000 0.907 405 Q HN 0.522 nan 8.270 nan 0.000 0.433 406 D N -0.387 119.919 120.400 -0.157 0.000 2.123 406 D HA -0.163 4.477 4.640 0.000 0.000 0.196 406 D C 1.894 178.180 176.300 -0.024 0.000 0.992 406 D CA 1.303 55.256 54.000 -0.078 0.000 0.833 406 D CB -0.215 40.533 40.800 -0.086 0.000 0.954 406 D HN 0.151 nan 8.370 nan 0.000 0.455 407 V N 0.846 120.751 119.914 -0.015 0.000 2.295 407 V HA -0.229 3.891 4.120 0.000 0.000 0.246 407 V C 2.170 178.303 176.094 0.066 0.000 1.049 407 V CA 1.387 63.691 62.300 0.007 0.000 1.024 407 V CB -0.583 31.169 31.823 -0.117 0.000 0.648 407 V HN 0.094 nan 8.190 nan 0.000 0.447 408 F N 1.347 121.302 119.950 0.008 0.000 2.102 408 F HA -0.143 4.384 4.527 0.000 0.000 0.298 408 F C 2.483 178.351 175.800 0.114 0.000 1.105 408 F CA 1.882 59.931 58.000 0.081 0.000 1.239 408 F CB -0.299 38.771 39.000 0.117 0.000 0.991 408 F HN 0.126 nan 8.300 nan 0.000 0.474 409 E N -0.002 120.146 120.200 -0.086 0.000 2.110 409 E HA -0.237 4.113 4.350 0.000 0.000 0.193 409 E C 2.149 178.687 176.600 -0.102 0.000 0.988 409 E CA 1.450 57.767 56.400 -0.138 0.000 0.804 409 E CB -0.642 29.070 29.700 0.019 0.000 0.745 409 E HN 0.445 nan 8.360 nan 0.000 0.458 410 M N 1.047 120.615 119.600 -0.053 0.000 2.077 410 M HA -0.097 4.383 4.480 0.000 0.000 0.261 410 M C 1.888 178.185 176.300 -0.005 0.000 1.070 410 M CA 1.570 56.860 55.300 -0.017 0.000 1.125 410 M CB -0.109 32.494 32.600 0.005 0.000 1.339 410 M HN -0.154 nan 8.290 nan 0.000 0.409 411 R N -1.032 119.469 120.500 0.001 0.000 2.092 411 R HA -0.104 4.236 4.340 0.000 0.000 0.231 411 R C 2.267 178.659 176.300 0.154 0.000 1.119 411 R CA 1.423 57.573 56.100 0.083 0.000 0.970 411 R CB -1.404 28.932 30.300 0.059 0.000 0.864 411 R HN 0.454 nan 8.270 nan 0.000 0.440 412 F N 1.687 121.507 119.950 -0.216 0.000 2.146 412 F HA -0.053 4.474 4.527 0.000 0.000 0.298 412 F C 2.274 177.993 175.800 -0.135 0.000 1.096 412 F CA 1.044 58.920 58.000 -0.207 0.000 1.275 412 F CB -0.343 38.282 39.000 -0.625 0.000 1.008 412 F HN 0.018 nan 8.300 nan 0.000 0.480 413 A N -0.159 122.608 122.820 -0.089 0.000 1.972 413 A HA -0.152 4.168 4.320 0.000 0.000 0.219 413 A C 1.950 179.419 177.584 -0.191 0.000 1.169 413 A CA 1.322 53.273 52.037 -0.143 0.000 0.635 413 A CB -0.478 18.487 19.000 -0.058 0.000 0.810 413 A HN 0.247 nan 8.150 nan 0.000 0.446 414 K N -0.584 119.735 120.400 -0.135 0.000 2.476 414 K HA 0.175 4.495 4.320 0.000 0.000 0.196 414 K C 0.415 176.822 176.600 -0.321 0.000 1.025 414 K CA -0.171 56.032 56.287 -0.139 0.000 1.138 414 K CB -0.387 32.100 32.500 -0.021 0.000 0.860 414 K HN 0.647 nan 8.250 nan 0.000 0.515 415 M N 3.027 122.315 119.600 -0.520 0.000 2.303 415 M HA 0.034 4.514 4.480 0.000 0.000 0.350 415 M C -1.991 173.894 176.300 -0.692 0.000 1.518 415 M CA -1.054 53.651 55.300 -0.991 0.000 1.070 415 M CB 0.396 32.453 32.600 -0.905 0.000 1.910 415 M HN -0.118 nan 8.290 nan 0.000 0.458 416 P HA 0.000 nan 4.420 nan 0.000 0.216 416 P CA 0.000 62.913 63.100 -0.312 0.000 0.800 416 P CB 0.000 31.565 31.700 -0.224 0.000 0.726