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_C 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 0.000 176.303 176.600 -0.495 0.000 0.988 307 K CA 0.000 56.087 56.287 -0.334 0.000 0.838 307 K CB 0.000 32.262 32.500 -0.397 0.000 1.064 308 L N 1.097 122.158 121.223 -0.269 0.000 1.989 308 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 308 L C 2.675 179.514 176.870 -0.053 0.000 1.071 308 L CA 3.339 58.099 54.840 -0.132 0.000 0.749 308 L CB -1.659 40.382 42.059 -0.030 0.000 0.890 308 L HN 0.554 nan 8.230 nan 0.000 0.431 309 S N -1.597 114.076 115.700 -0.045 0.000 2.368 309 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 309 S C 2.042 176.646 174.600 0.006 0.000 1.030 309 S CA 1.321 59.519 58.200 -0.005 0.000 0.999 309 S CB -0.296 62.899 63.200 -0.009 0.000 0.844 309 S HN 0.826 nan 8.310 nan 0.000 0.459 310 E N 0.625 120.808 120.200 -0.029 0.000 2.051 310 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 310 E C 1.754 178.423 176.600 0.114 0.000 0.991 310 E CA 1.175 57.583 56.400 0.013 0.000 0.799 310 E CB -0.198 29.482 29.700 -0.034 0.000 0.748 310 E HN 0.710 nan 8.360 nan 0.000 0.449 311 H N 0.150 119.223 119.070 0.006 0.000 2.319 311 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 311 H C 2.386 177.737 175.328 0.037 0.000 1.092 311 H CA 1.240 57.291 56.048 0.006 0.000 1.302 311 H CB 0.046 29.806 29.762 -0.003 0.000 1.373 311 H HN 0.195 nan 8.280 nan 0.000 0.497 312 L N 0.275 121.588 121.223 0.150 0.000 2.141 312 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 312 L C 2.567 179.441 176.870 0.007 0.000 1.094 312 L CA 0.805 55.675 54.840 0.050 0.000 0.763 312 L CB -0.223 41.876 42.059 0.066 0.000 0.908 312 L HN 0.231 nan 8.230 nan 0.000 0.437 313 R N -1.058 119.471 120.500 0.049 0.000 2.096 313 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 313 R C 2.254 178.572 176.300 0.031 0.000 1.127 313 R CA 1.746 57.866 56.100 0.033 0.000 0.968 313 R CB -0.460 29.868 30.300 0.047 0.000 0.861 313 R HN 0.297 nan 8.270 nan 0.000 0.440 314 Y N 0.593 120.872 120.300 -0.035 0.000 2.200 314 Y HA -0.261 4.288 4.550 -0.000 0.000 0.290 314 Y C 2.391 178.240 175.900 -0.085 0.000 1.137 314 Y CA 1.224 59.299 58.100 -0.042 0.000 1.163 314 Y CB -0.286 38.149 38.460 -0.041 0.000 0.988 314 Y HN 0.028 nan 8.280 nan 0.000 0.518 315 C N 0.192 119.469 119.300 -0.038 0.000 2.413 315 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 315 C C 2.496 177.202 174.990 -0.473 0.000 1.248 315 C CA 1.548 60.300 59.018 -0.444 0.000 1.742 315 C CB -1.080 26.109 27.740 -0.919 0.000 2.017 315 C HN 0.620 nan 8.230 nan 0.000 0.481 316 D N 0.516 120.748 120.400 -0.280 0.000 2.144 316 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 316 D C 2.296 178.542 176.300 -0.090 0.000 0.984 316 D CA 1.266 55.182 54.000 -0.139 0.000 0.834 316 D CB -0.132 40.628 40.800 -0.066 0.000 0.955 316 D HN 0.356 nan 8.370 nan 0.000 0.465 317 S N -0.643 114.973 115.700 -0.140 0.000 2.383 317 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 317 S C 2.110 176.639 174.600 -0.118 0.000 1.026 317 S CA 0.354 58.467 58.200 -0.145 0.000 0.981 317 S CB -0.034 63.032 63.200 -0.222 0.000 0.818 317 S HN 0.330 nan 8.310 nan 0.000 0.472 318 I N 0.956 121.444 120.570 -0.136 0.000 2.226 318 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 318 I C 2.280 178.504 176.117 0.179 0.000 1.100 318 I CA 0.804 62.135 61.300 0.052 0.000 1.374 318 I CB -0.336 37.806 38.000 0.235 0.000 1.057 318 I HN 0.260 nan 8.210 nan 0.000 0.413 319 L N 1.158 122.501 121.223 0.199 0.000 2.042 319 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 319 L C 2.656 179.603 176.870 0.128 0.000 1.076 319 L CA 1.802 56.770 54.840 0.213 0.000 0.749 319 L CB -0.763 41.431 42.059 0.225 0.000 0.893 319 L HN 0.129 nan 8.230 nan 0.000 0.432 320 R N -0.357 120.188 120.500 0.075 0.000 2.081 320 R HA -0.236 4.104 4.340 -0.000 0.000 0.235 320 R C 2.286 178.635 176.300 0.083 0.000 1.131 320 R CA 1.942 58.073 56.100 0.051 0.000 0.960 320 R CB -0.336 29.976 30.300 0.020 0.000 0.856 320 R HN 0.648 nan 8.270 nan 0.000 0.436 321 E N 0.271 120.534 120.200 0.105 0.000 2.051 321 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 321 E C 2.095 178.861 176.600 0.276 0.000 0.991 321 E CA 1.522 58.028 56.400 0.176 0.000 0.799 321 E CB -0.078 29.725 29.700 0.172 0.000 0.748 321 E HN 0.365 nan 8.360 nan 0.000 0.449 322 M N 0.196 119.931 119.600 0.224 0.000 2.267 322 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 322 M C 1.936 178.402 176.300 0.276 0.000 1.063 322 M CA 1.109 56.549 55.300 0.233 0.000 1.090 322 M CB -0.034 32.687 32.600 0.201 0.000 1.392 322 M HN 0.206 nan 8.290 nan 0.000 0.422 323 L N -0.263 121.070 121.223 0.182 0.000 2.591 323 L HA 0.063 4.403 4.340 -0.000 0.000 0.228 323 L C 1.307 178.210 176.870 0.055 0.000 1.133 323 L CA -0.465 54.411 54.840 0.061 0.000 0.880 323 L CB -0.212 41.809 42.059 -0.064 0.000 1.033 323 L HN 0.218 nan 8.230 nan 0.000 0.450 324 S N -1.548 114.232 115.700 0.133 0.000 2.632 324 S HA 0.081 4.551 4.470 -0.000 0.000 0.267 324 S C 1.281 175.927 174.600 0.076 0.000 1.276 324 S CA -0.716 57.532 58.200 0.079 0.000 0.998 324 S CB 1.802 65.044 63.200 0.069 0.000 0.953 324 S HN -0.053 nan 8.310 nan 0.000 0.547 325 K N 0.948 121.366 120.400 0.029 0.000 2.152 325 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 325 K C 2.066 178.642 176.600 -0.041 0.000 1.048 325 K CA 1.635 57.933 56.287 0.019 0.000 0.933 325 K CB -0.856 31.647 32.500 0.005 0.000 0.721 325 K HN 0.773 nan 8.250 nan 0.000 0.447 326 K N -0.174 120.151 120.400 -0.126 0.000 2.113 326 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 326 K C 1.303 177.666 176.600 -0.394 0.000 1.047 326 K CA 1.790 57.903 56.287 -0.290 0.000 0.928 326 K CB -0.094 32.113 32.500 -0.488 0.000 0.716 326 K HN 0.470 nan 8.250 nan 0.000 0.446 327 H N -1.586 117.435 119.070 -0.083 0.000 2.594 327 H HA 0.223 4.779 4.556 -0.000 0.000 0.279 327 H C 1.322 176.344 175.328 -0.510 0.000 1.042 327 H CA 0.488 56.298 56.048 -0.397 0.000 1.177 327 H CB 0.775 30.462 29.762 -0.125 0.000 1.524 327 H HN 0.251 nan 8.280 nan 0.000 0.537 328 A N 1.127 123.896 122.820 -0.085 0.000 2.015 328 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 328 A C 2.570 180.189 177.584 0.059 0.000 1.163 328 A CA 1.247 53.333 52.037 0.082 0.000 0.646 328 A CB -0.403 18.706 19.000 0.181 0.000 0.806 328 A HN 0.367 nan 8.150 nan 0.000 0.448 329 A N -0.576 122.223 122.820 -0.034 0.000 1.978 329 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 329 A C 1.951 179.665 177.584 0.217 0.000 1.170 329 A CA 1.703 53.831 52.037 0.153 0.000 0.636 329 A CB -0.725 18.374 19.000 0.166 0.000 0.810 329 A HN 1.013 nan 8.150 nan 0.000 0.448 330 Y N -4.261 116.143 120.300 0.173 0.000 2.444 330 Y HA 0.670 5.220 4.550 -0.000 0.000 0.252 330 Y C 2.101 178.034 175.900 0.055 0.000 1.091 330 Y CA -0.011 58.135 58.100 0.076 0.000 1.276 330 Y CB -0.404 38.122 38.460 0.109 0.000 1.170 330 Y HN 0.117 nan 8.280 nan 0.000 0.517 331 A N 2.433 125.245 122.820 -0.013 0.000 2.021 331 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 331 A C 1.855 179.254 177.584 -0.309 0.000 1.163 331 A CA 0.785 52.880 52.037 0.096 0.000 0.676 331 A CB -1.333 17.795 19.000 0.214 0.000 0.818 331 A HN 0.803 nan 8.150 nan 0.000 0.453 332 W N 0.606 121.545 121.300 -0.602 0.000 2.331 332 W HA -0.108 4.552 4.660 -0.000 0.000 0.291 332 W C -1.618 174.467 176.519 -0.724 0.000 1.214 332 W CA 1.409 58.102 57.345 -1.086 0.000 1.228 332 W CB -2.170 26.969 29.460 -0.535 0.000 1.135 332 W HN 0.269 nan 8.180 nan 0.000 0.537 333 P HA -0.110 nan 4.420 nan 0.000 0.225 333 P C 0.832 177.559 177.300 -0.955 0.000 1.148 333 P CA 1.416 63.824 63.100 -1.153 0.000 0.779 333 P CB -0.601 30.127 31.700 -1.619 0.000 0.780 334 F N -4.059 115.740 119.950 -0.252 0.000 2.727 334 F HA 0.142 4.669 4.527 -0.000 0.000 0.302 334 F C 1.670 177.517 175.800 0.078 0.000 1.097 334 F CA 0.020 57.957 58.000 -0.106 0.000 1.330 334 F CB -0.637 38.300 39.000 -0.105 0.000 1.084 334 F HN -0.110 nan 8.300 nan 0.000 0.578 335 Y N 0.327 120.677 120.300 0.083 0.000 2.314 335 Y HA 0.059 4.609 4.550 -0.000 0.000 0.293 335 Y C 1.149 177.076 175.900 0.045 0.000 1.129 335 Y CA 0.561 58.712 58.100 0.085 0.000 1.201 335 Y CB -0.236 38.288 38.460 0.107 0.000 0.999 335 Y HN -0.219 nan 8.280 nan 0.000 0.541 336 K N -0.690 119.816 120.400 0.177 0.000 2.443 336 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 336 K C -2.890 173.721 176.600 0.019 0.000 0.972 336 K CA -2.546 53.793 56.287 0.086 0.000 0.833 336 K CB 1.187 33.735 32.500 0.080 0.000 1.317 336 K HN -0.260 nan 8.250 nan 0.000 0.441 337 P HA 0.039 nan 4.420 nan 0.000 0.267 337 P C -0.249 177.002 177.300 -0.082 0.000 1.200 337 P CA -0.405 62.684 63.100 -0.018 0.000 0.772 337 P CB 0.353 32.059 31.700 0.011 0.000 0.855 338 V N 3.223 123.036 119.914 -0.168 0.000 2.509 338 V HA -0.061 4.059 4.120 -0.000 0.000 0.297 338 V C 0.896 176.837 176.094 -0.254 0.000 1.014 338 V CA 0.834 62.922 62.300 -0.354 0.000 1.127 338 V CB -0.298 31.047 31.823 -0.797 0.000 0.925 338 V HN 0.558 nan 8.190 nan 0.000 0.480 339 D N 4.524 124.794 120.400 -0.217 0.000 2.485 339 D HA 0.436 5.076 4.640 -0.000 0.000 0.221 339 D C 0.855 177.057 176.300 -0.163 0.000 1.112 339 D CA 0.107 54.037 54.000 -0.117 0.000 0.911 339 D CB 1.528 42.284 40.800 -0.073 0.000 1.019 339 D HN 0.559 nan 8.370 nan 0.000 0.516 340 A N 2.721 125.457 122.820 -0.141 0.000 1.908 340 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 340 A C 2.024 179.511 177.584 -0.162 0.000 1.181 340 A CA 1.693 53.617 52.037 -0.189 0.000 0.627 340 A CB -0.325 18.652 19.000 -0.038 0.000 0.818 340 A HN 0.500 nan 8.150 nan 0.000 0.445 341 E N -0.344 119.831 120.200 -0.043 0.000 2.051 341 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 341 E C 2.332 178.894 176.600 -0.064 0.000 0.991 341 E CA 1.589 57.984 56.400 -0.009 0.000 0.799 341 E CB -0.724 29.028 29.700 0.086 0.000 0.748 341 E HN 0.821 nan 8.360 nan 0.000 0.449 342 A N 0.254 123.040 122.820 -0.056 0.000 1.930 342 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 342 A C 2.317 179.856 177.584 -0.075 0.000 1.175 342 A CA 1.470 53.478 52.037 -0.048 0.000 0.627 342 A CB -0.479 18.499 19.000 -0.037 0.000 0.815 342 A HN 0.504 nan 8.150 nan 0.000 0.443 343 L N -1.246 119.901 121.223 -0.127 0.000 2.558 343 L HA 0.063 4.403 4.340 -0.000 0.000 0.225 343 L C 0.183 176.957 176.870 -0.161 0.000 1.128 343 L CA 0.378 55.141 54.840 -0.130 0.000 0.868 343 L CB -0.459 41.497 42.059 -0.171 0.000 1.006 343 L HN 0.457 nan 8.230 nan 0.000 0.454 344 E N 0.336 120.366 120.200 -0.282 0.000 2.513 344 E HA -0.212 4.138 4.350 -0.000 0.000 0.257 344 E C -0.178 176.171 176.600 -0.418 0.000 1.098 344 E CA 0.133 56.244 56.400 -0.482 0.000 0.752 344 E CB -1.516 28.102 29.700 -0.137 0.000 1.324 344 E HN 0.439 nan 8.360 nan 0.000 0.403 345 L N 1.270 122.272 121.223 -0.368 0.000 2.701 345 L HA 0.221 4.560 4.340 -0.000 0.000 0.237 345 L C 1.312 178.130 176.870 -0.087 0.000 1.204 345 L CA -0.635 54.130 54.840 -0.124 0.000 1.109 345 L CB 0.059 42.024 42.059 -0.157 0.000 1.409 345 L HN 0.214 nan 8.230 nan 0.000 0.428 346 H N 0.516 119.640 119.070 0.090 0.000 2.524 346 H HA -0.069 4.487 4.556 -0.000 0.000 0.282 346 H C 0.941 176.333 175.328 0.107 0.000 1.016 346 H CA 1.040 57.139 56.048 0.085 0.000 1.270 346 H CB 0.281 30.084 29.762 0.068 0.000 1.394 346 H HN 0.653 nan 8.280 nan 0.000 0.568 347 D N -0.644 119.894 120.400 0.230 0.000 2.328 347 D HA -0.131 4.509 4.640 -0.000 0.000 0.221 347 D C 1.723 178.117 176.300 0.155 0.000 1.072 347 D CA -0.312 53.802 54.000 0.190 0.000 0.850 347 D CB -0.804 40.109 40.800 0.188 0.000 0.922 347 D HN 0.251 nan 8.370 nan 0.000 0.516 348 Y N 1.603 121.849 120.300 -0.090 0.000 2.165 348 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 348 Y C 1.835 177.540 175.900 -0.325 0.000 1.155 348 Y CA 1.861 59.728 58.100 -0.387 0.000 1.164 348 Y CB -0.143 37.884 38.460 -0.721 0.000 0.978 348 Y HN 0.130 nan 8.280 nan 0.000 0.513 349 H N -0.667 118.411 119.070 0.015 0.000 2.551 349 H HA -0.030 4.526 4.556 -0.000 0.000 0.266 349 H C 1.137 176.421 175.328 -0.073 0.000 0.977 349 H CA 1.065 57.082 56.048 -0.051 0.000 1.163 349 H CB 0.043 29.822 29.762 0.028 0.000 1.381 349 H HN 0.504 nan 8.280 nan 0.000 0.581 350 D N 0.276 120.701 120.400 0.042 0.000 2.194 350 D HA -0.068 4.572 4.640 -0.000 0.000 0.204 350 D C 1.982 178.263 176.300 -0.031 0.000 0.964 350 D CA 0.415 54.425 54.000 0.016 0.000 0.846 350 D CB 0.488 41.313 40.800 0.042 0.000 0.962 350 D HN 0.284 nan 8.370 nan 0.000 0.490 351 I N 0.378 120.904 120.570 -0.072 0.000 2.810 351 I HA 0.014 4.184 4.170 -0.000 0.000 0.262 351 I C 0.739 176.759 176.117 -0.162 0.000 1.131 351 I CA 0.312 61.569 61.300 -0.072 0.000 1.453 351 I CB 0.016 38.037 38.000 0.034 0.000 1.161 351 I HN -0.134 nan 8.210 nan 0.000 0.444 352 I N 2.445 122.804 120.570 -0.352 0.000 2.330 352 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 352 I C 1.170 177.142 176.117 -0.243 0.000 1.025 352 I CA -0.164 60.909 61.300 -0.379 0.000 1.197 352 I CB 1.365 38.868 38.000 -0.829 0.000 1.358 352 I HN 0.004 nan 8.210 nan 0.000 0.467 353 K N 4.255 124.537 120.400 -0.198 0.000 2.314 353 K HA 0.114 4.434 4.320 -0.000 0.000 0.198 353 K C 0.219 176.503 176.600 -0.527 0.000 1.045 353 K CA 0.765 56.857 56.287 -0.325 0.000 0.988 353 K CB 0.241 32.519 32.500 -0.370 0.000 0.783 353 K HN 0.480 nan 8.250 nan 0.000 0.484 354 H N 0.661 119.727 119.070 -0.006 0.000 2.569 354 H HA 0.301 4.857 4.556 -0.000 0.000 0.247 354 H C -2.501 172.837 175.328 0.016 0.000 1.346 354 H CA -2.351 53.702 56.048 0.008 0.000 1.502 354 H CB 0.957 30.714 29.762 -0.007 0.000 1.512 354 H HN -0.099 nan 8.280 nan 0.000 0.502 355 P HA 0.117 nan 4.420 nan 0.000 0.269 355 P C -0.006 177.349 177.300 0.091 0.000 1.215 355 P CA -0.277 62.913 63.100 0.150 0.000 0.780 355 P CB 0.809 32.655 31.700 0.243 0.000 0.898 356 M N 2.009 121.637 119.600 0.047 0.000 2.534 356 M HA 0.436 4.916 4.480 -0.000 0.000 0.280 356 M C -2.215 174.066 176.300 -0.032 0.000 1.217 356 M CA -0.390 54.903 55.300 -0.011 0.000 0.893 356 M CB 2.030 34.588 32.600 -0.070 0.000 1.730 356 M HN 0.506 nan 8.290 nan 0.000 0.483 357 D N 2.483 122.863 120.400 -0.034 0.000 2.639 357 D HA 0.257 4.897 4.640 -0.000 0.000 0.271 357 D C -0.319 175.975 176.300 -0.011 0.000 1.254 357 D CA -0.552 53.442 54.000 -0.010 0.000 0.810 357 D CB 0.694 41.511 40.800 0.029 0.000 1.351 357 D HN 0.687 nan 8.370 nan 0.000 0.427 358 L N 0.573 121.820 121.223 0.038 0.000 2.141 358 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 358 L C 2.671 179.575 176.870 0.057 0.000 1.094 358 L CA 1.854 56.720 54.840 0.043 0.000 0.763 358 L CB -0.487 41.645 42.059 0.121 0.000 0.908 358 L HN 0.569 nan 8.230 nan 0.000 0.437 359 S N -1.534 114.204 115.700 0.063 0.000 2.399 359 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 359 S C 1.896 176.523 174.600 0.045 0.000 1.022 359 S CA 1.612 59.839 58.200 0.046 0.000 0.983 359 S CB -0.603 62.623 63.200 0.043 0.000 0.803 359 S HN 0.359 nan 8.310 nan 0.000 0.480 360 T N 2.110 116.689 114.554 0.042 0.000 2.812 360 T HA 0.057 4.407 4.350 -0.000 0.000 0.264 360 T C 1.900 176.645 174.700 0.075 0.000 1.042 360 T CA 1.218 63.343 62.100 0.041 0.000 1.140 360 T CB -0.531 68.353 68.868 0.027 0.000 0.870 360 T HN 0.287 nan 8.240 nan 0.000 0.445 361 V N 1.737 121.707 119.914 0.093 0.000 2.392 361 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 361 V C 2.486 178.736 176.094 0.260 0.000 1.059 361 V CA 1.699 64.122 62.300 0.204 0.000 1.051 361 V CB -0.531 31.339 31.823 0.079 0.000 0.658 361 V HN 0.444 nan 8.190 nan 0.000 0.455 362 K N 0.294 120.788 120.400 0.157 0.000 2.025 362 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 362 K C 2.433 179.095 176.600 0.104 0.000 1.049 362 K CA 1.473 57.840 56.287 0.132 0.000 0.933 362 K CB -0.201 32.346 32.500 0.078 0.000 0.714 362 K HN 0.315 nan 8.250 nan 0.000 0.438 363 R N 1.042 121.584 120.500 0.070 0.000 2.091 363 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 363 R C 1.867 178.180 176.300 0.021 0.000 1.136 363 R CA 1.923 58.044 56.100 0.036 0.000 0.959 363 R CB -0.032 30.279 30.300 0.017 0.000 0.856 363 R HN 0.139 nan 8.270 nan 0.000 0.437 364 K N -0.245 120.165 120.400 0.015 0.000 2.097 364 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 364 K C 2.067 178.635 176.600 -0.053 0.000 1.050 364 K CA 1.495 57.708 56.287 -0.123 0.000 0.938 364 K CB -0.158 32.139 32.500 -0.338 0.000 0.718 364 K HN 0.124 nan 8.250 nan 0.000 0.442 365 M N 1.765 121.487 119.600 0.204 0.000 2.077 365 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 365 M C 1.052 177.423 176.300 0.119 0.000 1.070 365 M CA 1.827 57.287 55.300 0.268 0.000 1.125 365 M CB -0.211 32.560 32.600 0.284 0.000 1.339 365 M HN -0.035 nan 8.290 nan 0.000 0.409 366 D N -0.405 120.044 120.400 0.081 0.000 2.182 366 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 366 D C 1.840 178.155 176.300 0.026 0.000 0.986 366 D CA 1.601 55.628 54.000 0.045 0.000 0.847 366 D CB -0.659 40.162 40.800 0.035 0.000 0.942 366 D HN 0.598 nan 8.370 nan 0.000 0.467 367 G N -0.094 108.712 108.800 0.011 0.000 2.813 367 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.209 367 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.209 367 G C 0.384 175.274 174.900 -0.016 0.000 1.150 367 G CA -0.207 44.885 45.100 -0.012 0.000 0.785 367 G HN 0.001 nan 8.290 nan 0.000 0.535 368 R N -0.208 120.294 120.500 0.004 0.000 3.651 368 R HA -0.161 4.179 4.340 -0.000 0.000 0.292 368 R C 0.770 177.057 176.300 -0.022 0.000 1.161 368 R CA 1.049 57.159 56.100 0.017 0.000 0.787 368 R CB -2.482 27.829 30.300 0.019 0.000 1.249 368 R HN 0.616 nan 8.270 nan 0.000 0.476 369 E N -0.596 119.536 120.200 -0.113 0.000 2.285 369 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 369 E C -0.212 176.255 176.600 -0.221 0.000 0.997 369 E CA 0.595 56.872 56.400 -0.204 0.000 0.845 369 E CB 0.038 29.545 29.700 -0.321 0.000 0.782 369 E HN 0.319 nan 8.360 nan 0.000 0.491 370 Y N 1.484 121.827 120.300 0.072 0.000 2.393 370 Y HA 0.084 4.634 4.550 -0.000 0.000 0.338 370 Y C -1.263 174.686 175.900 0.081 0.000 1.029 370 Y CA -2.401 55.755 58.100 0.093 0.000 1.239 370 Y CB 0.453 39.002 38.460 0.150 0.000 1.170 370 Y HN 0.004 nan 8.280 nan 0.000 0.515 371 P HA -0.014 nan 4.420 nan 0.000 0.227 371 P C -0.696 176.700 177.300 0.159 0.000 1.161 371 P CA 0.992 64.178 63.100 0.144 0.000 0.788 371 P CB 0.552 32.317 31.700 0.108 0.000 0.822 372 D N -2.993 117.532 120.400 0.209 0.000 2.665 372 D HA 0.382 5.022 4.640 -0.000 0.000 0.287 372 D C 0.672 177.119 176.300 0.244 0.000 1.266 372 D CA -0.587 53.536 54.000 0.205 0.000 0.830 372 D CB 0.067 40.975 40.800 0.179 0.000 1.356 372 D HN -0.145 nan 8.370 nan 0.000 0.437 373 A N -0.434 122.549 122.820 0.273 0.000 1.933 373 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 373 A C 1.824 179.656 177.584 0.413 0.000 1.175 373 A CA 1.473 53.725 52.037 0.359 0.000 0.628 373 A CB -0.755 18.440 19.000 0.325 0.000 0.814 373 A HN 0.458 nan 8.150 nan 0.000 0.444 374 Q N -0.463 119.529 119.800 0.320 0.000 2.181 374 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 374 Q C 2.152 178.227 176.000 0.124 0.000 0.980 374 Q CA 1.542 57.484 55.803 0.231 0.000 0.862 374 Q CB -0.927 27.923 28.738 0.186 0.000 0.905 374 Q HN 0.676 nan 8.270 nan 0.000 0.429 375 G N -0.168 108.726 108.800 0.158 0.000 2.408 375 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 375 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 375 G C 1.329 176.220 174.900 -0.015 0.000 1.150 375 G CA 0.511 45.712 45.100 0.168 0.000 0.776 375 G HN 0.390 nan 8.290 nan 0.000 0.542 376 F N 2.514 122.207 119.950 -0.429 0.000 2.069 376 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 376 F C 2.765 178.297 175.800 -0.447 0.000 1.113 376 F CA 1.689 59.181 58.000 -0.846 0.000 1.214 376 F CB -0.394 38.256 39.000 -0.584 0.000 0.978 376 F HN 0.215 nan 8.300 nan 0.000 0.474 377 A N 0.626 123.240 122.820 -0.343 0.000 1.940 377 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 377 A C 2.411 179.736 177.584 -0.433 0.000 1.176 377 A CA 1.896 53.629 52.037 -0.507 0.000 0.631 377 A CB -1.641 16.983 19.000 -0.627 0.000 0.814 377 A HN 0.600 nan 8.150 nan 0.000 0.446 378 A N -0.206 122.460 122.820 -0.256 0.000 1.902 378 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 378 A C 1.829 179.269 177.584 -0.239 0.000 1.181 378 A CA 2.008 53.938 52.037 -0.178 0.000 0.623 378 A CB -0.555 18.402 19.000 -0.071 0.000 0.818 378 A HN 0.447 nan 8.150 nan 0.000 0.443 379 D N -0.519 119.712 120.400 -0.281 0.000 2.117 379 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 379 D C 2.081 178.097 176.300 -0.473 0.000 0.982 379 D CA 1.304 55.144 54.000 -0.267 0.000 0.828 379 D CB -0.263 40.473 40.800 -0.106 0.000 0.967 379 D HN 0.191 nan 8.370 nan 0.000 0.464 380 V N 0.973 120.425 119.914 -0.771 0.000 2.343 380 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 380 V C 2.424 177.973 176.094 -0.907 0.000 1.051 380 V CA 1.436 63.121 62.300 -1.025 0.000 1.036 380 V CB -0.342 30.530 31.823 -1.585 0.000 0.654 380 V HN 0.156 nan 8.190 nan 0.000 0.451 381 R N -0.513 119.633 120.500 -0.591 0.000 2.092 381 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 381 R C 2.257 178.443 176.300 -0.191 0.000 1.119 381 R CA 1.373 57.333 56.100 -0.232 0.000 0.970 381 R CB -0.551 29.683 30.300 -0.109 0.000 0.864 381 R HN 0.403 nan 8.270 nan 0.000 0.440 382 L N 1.140 122.222 121.223 -0.236 0.000 2.017 382 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 382 L C 2.350 179.098 176.870 -0.204 0.000 1.073 382 L CA 1.686 56.430 54.840 -0.160 0.000 0.745 382 L CB -0.473 41.506 42.059 -0.133 0.000 0.894 382 L HN 0.137 nan 8.230 nan 0.000 0.432 383 M N -1.583 117.806 119.600 -0.353 0.000 2.082 383 M HA -0.286 4.194 4.480 -0.000 0.000 0.258 383 M C 2.112 178.164 176.300 -0.414 0.000 1.069 383 M CA 2.171 57.232 55.300 -0.397 0.000 1.102 383 M CB -0.240 31.996 32.600 -0.608 0.000 1.336 383 M HN 0.273 nan 8.290 nan 0.000 0.404 384 F N 0.091 119.799 119.950 -0.403 0.000 2.146 384 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 384 F C 2.710 178.080 175.800 -0.716 0.000 1.096 384 F CA 1.377 58.997 58.000 -0.632 0.000 1.275 384 F CB -1.288 37.392 39.000 -0.534 0.000 1.008 384 F HN 0.180 nan 8.300 nan 0.000 0.480 385 S N 0.259 115.873 115.700 -0.143 0.000 2.368 385 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 385 S C 1.869 176.455 174.600 -0.023 0.000 1.030 385 S CA 1.254 59.455 58.200 0.001 0.000 0.999 385 S CB -0.457 62.781 63.200 0.063 0.000 0.844 385 S HN 0.348 nan 8.310 nan 0.000 0.459 386 N N 0.995 119.665 118.700 -0.050 0.000 2.094 386 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 386 N C 1.922 177.459 175.510 0.045 0.000 1.023 386 N CA 1.190 54.241 53.050 0.001 0.000 0.857 386 N CB -1.027 37.471 38.487 0.018 0.000 1.013 386 N HN 0.466 nan 8.380 nan 0.000 0.426 387 C N 0.363 119.642 119.300 -0.035 0.000 2.446 387 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 387 C C 2.380 177.407 174.990 0.063 0.000 1.275 387 C CA 0.329 59.354 59.018 0.013 0.000 1.727 387 C CB -1.347 26.390 27.740 -0.004 0.000 2.010 387 C HN 0.387 nan 8.230 nan 0.000 0.486 388 Y N 1.503 121.866 120.300 0.106 0.000 2.242 388 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 388 Y C 2.511 178.441 175.900 0.049 0.000 1.137 388 Y CA 1.665 59.802 58.100 0.062 0.000 1.181 388 Y CB -0.995 37.489 38.460 0.040 0.000 0.989 388 Y HN 0.442 nan 8.280 nan 0.000 0.527 389 K N -0.707 119.806 120.400 0.189 0.000 2.001 389 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 389 K C 2.148 178.799 176.600 0.085 0.000 1.048 389 K CA 1.508 57.861 56.287 0.111 0.000 0.932 389 K CB -0.565 31.981 32.500 0.077 0.000 0.715 389 K HN 0.287 nan 8.250 nan 0.000 0.437 390 Y N 1.620 121.925 120.300 0.008 0.000 2.220 390 Y HA 0.013 4.563 4.550 -0.000 0.000 0.291 390 Y C 0.455 176.367 175.900 0.021 0.000 1.129 390 Y CA 0.886 58.985 58.100 -0.002 0.000 1.161 390 Y CB 0.134 38.613 38.460 0.032 0.000 0.997 390 Y HN 0.060 nan 8.280 nan 0.000 0.522 391 N N 1.828 120.560 118.700 0.053 0.000 2.493 391 N HA 0.194 4.934 4.740 -0.000 0.000 0.275 391 N C -2.619 172.893 175.510 0.003 0.000 1.186 391 N CA -1.370 51.673 53.050 -0.012 0.000 0.978 391 N CB 0.340 38.808 38.487 -0.031 0.000 1.184 391 N HN 0.040 nan 8.380 nan 0.000 0.487 392 P HA 0.139 nan 4.420 nan 0.000 0.271 392 P C -1.902 175.453 177.300 0.092 0.000 1.218 392 P CA -1.017 62.113 63.100 0.049 0.000 0.780 392 P CB 0.162 31.897 31.700 0.058 0.000 0.901 393 P HA -0.122 nan 4.420 nan 0.000 0.230 393 P C 0.566 177.907 177.300 0.068 0.000 1.158 393 P CA 1.269 64.404 63.100 0.058 0.000 0.769 393 P CB 0.002 31.711 31.700 0.015 0.000 0.807 394 D N -2.723 117.720 120.400 0.071 0.000 2.349 394 D HA -0.069 4.571 4.640 -0.000 0.000 0.214 394 D C 0.583 176.940 176.300 0.096 0.000 1.063 394 D CA -0.292 53.744 54.000 0.060 0.000 0.847 394 D CB -0.857 39.959 40.800 0.027 0.000 0.933 394 D HN 0.181 nan 8.370 nan 0.000 0.513 395 H N 1.768 120.859 119.070 0.034 0.000 2.815 395 H HA -0.001 4.555 4.556 -0.000 0.000 0.350 395 H C 1.026 176.379 175.328 0.042 0.000 1.080 395 H CA 0.417 56.488 56.048 0.038 0.000 1.433 395 H CB 1.813 31.605 29.762 0.050 0.000 1.432 395 H HN -0.074 nan 8.280 nan 0.000 0.592 396 E N 3.357 123.660 120.200 0.172 0.000 2.130 396 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 396 E C 1.956 178.696 176.600 0.233 0.000 0.998 396 E CA 1.260 57.761 56.400 0.168 0.000 0.806 396 E CB -0.401 29.346 29.700 0.078 0.000 0.738 396 E HN 0.445 nan 8.360 nan 0.000 0.459 397 V N -0.723 119.421 119.914 0.384 0.000 2.667 397 V HA -0.140 3.980 4.120 -0.000 0.000 0.252 397 V C 2.085 178.270 176.094 0.151 0.000 1.065 397 V CA 1.290 63.648 62.300 0.096 0.000 1.083 397 V CB -0.018 31.711 31.823 -0.157 0.000 0.692 397 V HN 0.214 nan 8.190 nan 0.000 0.468 398 V N 0.416 120.440 119.914 0.184 0.000 2.358 398 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 398 V C 2.763 178.985 176.094 0.213 0.000 1.047 398 V CA 1.948 64.394 62.300 0.243 0.000 1.035 398 V CB -0.987 30.978 31.823 0.236 0.000 0.658 398 V HN 0.627 nan 8.190 nan 0.000 0.452 399 A N -0.636 122.269 122.820 0.141 0.000 1.933 399 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 399 A C 2.219 179.844 177.584 0.070 0.000 1.175 399 A CA 2.093 54.177 52.037 0.077 0.000 0.628 399 A CB -0.441 18.593 19.000 0.057 0.000 0.814 399 A HN 0.502 nan 8.150 nan 0.000 0.444 400 M N -0.520 119.156 119.600 0.128 0.000 2.086 400 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 400 M C 2.577 179.002 176.300 0.210 0.000 1.067 400 M CA 1.472 56.884 55.300 0.186 0.000 1.116 400 M CB -0.468 32.237 32.600 0.174 0.000 1.348 400 M HN 0.446 nan 8.290 nan 0.000 0.407 401 A N 0.357 123.324 122.820 0.245 0.000 1.917 401 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 401 A C 2.186 179.658 177.584 -0.188 0.000 1.182 401 A CA 2.188 54.211 52.037 -0.024 0.000 0.633 401 A CB -0.843 18.174 19.000 0.029 0.000 0.819 401 A HN 0.492 nan 8.150 nan 0.000 0.448 402 R N -0.679 119.817 120.500 -0.006 0.000 2.092 402 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 402 R C 2.178 178.354 176.300 -0.207 0.000 1.119 402 R CA 1.751 57.792 56.100 -0.098 0.000 0.970 402 R CB -0.200 30.071 30.300 -0.049 0.000 0.864 402 R HN 0.457 nan 8.270 nan 0.000 0.440 403 K N 0.178 120.453 120.400 -0.208 0.000 2.057 403 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 403 K C 1.915 178.344 176.600 -0.286 0.000 1.049 403 K CA 1.156 57.226 56.287 -0.361 0.000 0.931 403 K CB -0.195 31.897 32.500 -0.681 0.000 0.714 403 K HN 0.080 nan 8.250 nan 0.000 0.440 404 L N 1.121 122.271 121.223 -0.121 0.000 2.093 404 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 404 L C 2.245 179.022 176.870 -0.155 0.000 1.085 404 L CA 1.682 56.548 54.840 0.044 0.000 0.755 404 L CB -0.476 41.699 42.059 0.193 0.000 0.904 404 L HN 0.277 nan 8.230 nan 0.000 0.435 405 Q N -0.963 118.442 119.800 -0.658 0.000 2.167 405 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 405 Q C 1.624 177.503 176.000 -0.202 0.000 0.970 405 Q CA 1.650 56.994 55.803 -0.764 0.000 0.855 405 Q CB 0.033 28.053 28.738 -1.197 0.000 0.911 405 Q HN 0.508 nan 8.270 nan 0.000 0.438 406 D N -0.311 119.978 120.400 -0.184 0.000 2.104 406 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 406 D C 1.907 178.181 176.300 -0.043 0.000 0.994 406 D CA 1.364 55.305 54.000 -0.098 0.000 0.830 406 D CB -0.239 40.495 40.800 -0.110 0.000 0.959 406 D HN 0.147 nan 8.370 nan 0.000 0.452 407 V N 0.973 120.865 119.914 -0.037 0.000 2.255 407 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 407 V C 2.201 178.330 176.094 0.058 0.000 1.051 407 V CA 1.593 63.886 62.300 -0.011 0.000 1.018 407 V CB -0.673 31.065 31.823 -0.142 0.000 0.641 407 V HN 0.098 nan 8.190 nan 0.000 0.445 408 F N 1.392 121.352 119.950 0.017 0.000 2.069 408 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 408 F C 2.513 178.397 175.800 0.140 0.000 1.113 408 F CA 2.066 60.130 58.000 0.107 0.000 1.214 408 F CB -0.372 38.729 39.000 0.169 0.000 0.978 408 F HN 0.132 nan 8.300 nan 0.000 0.474 409 E N 0.028 120.133 120.200 -0.158 0.000 2.110 409 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 409 E C 2.147 178.663 176.600 -0.140 0.000 0.988 409 E CA 1.583 57.862 56.400 -0.201 0.000 0.804 409 E CB -0.672 29.025 29.700 -0.005 0.000 0.745 409 E HN 0.484 nan 8.360 nan 0.000 0.458 410 M N 0.975 120.529 119.600 -0.075 0.000 2.077 410 M HA -0.090 4.389 4.480 -0.000 0.000 0.261 410 M C 1.877 178.168 176.300 -0.016 0.000 1.070 410 M CA 1.521 56.802 55.300 -0.032 0.000 1.125 410 M CB -0.079 32.518 32.600 -0.005 0.000 1.339 410 M HN -0.172 nan 8.290 nan 0.000 0.409 411 R N -0.635 119.862 120.500 -0.004 0.000 2.081 411 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 411 R C 2.262 178.653 176.300 0.152 0.000 1.131 411 R CA 1.619 57.770 56.100 0.086 0.000 0.960 411 R CB -1.729 28.616 30.300 0.075 0.000 0.856 411 R HN 0.488 nan 8.270 nan 0.000 0.436 412 F N 1.505 121.328 119.950 -0.212 0.000 2.134 412 F HA -0.153 4.374 4.527 0.000 0.000 0.299 412 F C 2.257 177.969 175.800 -0.147 0.000 1.097 412 F CA 1.433 59.311 58.000 -0.203 0.000 1.264 412 F CB -0.380 38.255 39.000 -0.608 0.000 1.001 412 F HN 0.063 nan 8.300 nan 0.000 0.479 413 A N -0.426 122.323 122.820 -0.119 0.000 2.015 413 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 413 A C 1.995 179.453 177.584 -0.209 0.000 1.163 413 A CA 1.201 53.140 52.037 -0.164 0.000 0.646 413 A CB -0.440 18.520 19.000 -0.067 0.000 0.806 413 A HN 0.230 nan 8.150 nan 0.000 0.448 414 K N -0.623 119.686 120.400 -0.151 0.000 2.444 414 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 414 K C 0.580 176.980 176.600 -0.333 0.000 1.024 414 K CA -0.172 56.030 56.287 -0.141 0.000 1.077 414 K CB -0.417 32.080 32.500 -0.005 0.000 0.833 414 K HN 0.652 nan 8.250 nan 0.000 0.517 415 M N 2.905 122.117 119.600 -0.646 0.000 2.338 415 M HA -0.019 4.461 4.480 -0.000 0.000 0.360 415 M C -1.923 173.958 176.300 -0.699 0.000 1.547 415 M CA -0.786 53.765 55.300 -1.248 0.000 1.001 415 M CB 0.262 32.152 32.600 -1.184 0.000 2.008 415 M HN -0.127 nan 8.290 nan 0.000 0.464 416 P HA 0.000 nan 4.420 nan 0.000 0.216 416 P CA 0.000 62.935 63.100 -0.275 0.000 0.800 416 P CB 0.000 31.601 31.700 -0.165 0.000 0.726