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 1ry1_1_W DATA FIRST_RESID 326 DATA SEQUENCE QFTLRDMYEQ FQNIMKMGPF SQILGMIPGF GTDFMSKGNE QESMARLKKL DATA SEQUENCE MTIMDSMNDQ ELDSTDGAKV FSKQPGRIQR VARGSGVSTR DVQELLTQYT DATA SEQUENCE KFAQMVKKM 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 326 Q HA 0.000 nan 4.340 nan 0.000 0.214 326 Q C 0.000 176.121 176.000 0.201 0.000 1.003 326 Q CA 0.000 55.879 55.803 0.127 0.000 1.022 326 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 327 F N 3.412 123.390 119.950 0.046 0.000 2.332 327 F HA 0.410 4.937 4.527 0.000 0.000 0.368 327 F C 0.449 176.344 175.800 0.157 0.000 1.110 327 F CA -0.199 57.835 58.000 0.057 0.000 1.087 327 F CB 0.805 39.818 39.000 0.021 0.000 1.235 327 F HN 0.503 nan 8.300 nan 0.000 0.470 328 T N 2.071 116.491 114.554 -0.223 0.000 2.810 328 T HA 0.308 4.658 4.350 0.000 0.000 0.277 328 T C 1.300 175.744 174.700 -0.425 0.000 0.973 328 T CA -0.604 61.384 62.100 -0.187 0.000 0.949 328 T CB 0.962 69.726 68.868 -0.173 0.000 1.075 328 T HN 0.627 nan 8.240 nan 0.000 0.537 329 L N -0.353 120.579 121.223 -0.485 0.000 2.240 329 L HA 0.165 4.505 4.340 0.000 0.000 0.211 329 L C 3.173 179.794 176.870 -0.415 0.000 1.106 329 L CA 0.689 55.163 54.840 -0.610 0.000 0.793 329 L CB -0.333 41.353 42.059 -0.622 0.000 0.927 329 L HN 0.714 nan 8.230 nan 0.000 0.446 330 R N -0.004 120.300 120.500 -0.328 0.000 2.090 330 R HA -0.144 4.196 4.340 0.000 0.000 0.228 330 R C 1.658 177.822 176.300 -0.226 0.000 1.110 330 R CA 1.367 57.329 56.100 -0.230 0.000 0.973 330 R CB 0.032 30.218 30.300 -0.190 0.000 0.869 330 R HN 0.277 nan 8.270 nan 0.000 0.440 331 D N 0.446 120.619 120.400 -0.379 0.000 2.117 331 D HA -0.219 4.421 4.640 0.000 0.000 0.197 331 D C 1.745 177.719 176.300 -0.543 0.000 0.987 331 D CA 1.291 55.027 54.000 -0.440 0.000 0.829 331 D CB -0.111 40.297 40.800 -0.653 0.000 0.961 331 D HN 0.276 nan 8.370 nan 0.000 0.460 332 M N -0.886 118.208 119.600 -0.843 0.000 2.175 332 M HA -0.193 4.287 4.480 0.000 0.000 0.264 332 M C 2.090 178.001 176.300 -0.649 0.000 1.063 332 M CA 1.168 56.027 55.300 -0.735 0.000 1.119 332 M CB -0.061 32.115 32.600 -0.707 0.000 1.377 332 M HN -0.001 nan 8.290 nan 0.000 0.415 333 Y N 1.309 121.289 120.300 -0.534 0.000 2.145 333 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 333 Y C 1.925 177.733 175.900 -0.153 0.000 1.145 333 Y CA 2.417 60.313 58.100 -0.340 0.000 1.148 333 Y CB -0.193 38.130 38.460 -0.229 0.000 0.981 333 Y HN 0.353 nan 8.280 nan 0.000 0.507 334 E N -0.640 119.562 120.200 0.004 0.000 2.072 334 E HA -0.235 4.115 4.350 0.000 0.000 0.191 334 E C 2.167 178.784 176.600 0.028 0.000 0.985 334 E CA 1.195 57.610 56.400 0.025 0.000 0.801 334 E CB -0.106 29.616 29.700 0.036 0.000 0.750 334 E HN 0.477 nan 8.360 nan 0.000 0.452 335 Q N -0.179 119.649 119.800 0.046 0.000 2.124 335 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 335 Q C 2.028 178.200 176.000 0.287 0.000 0.977 335 Q CA 1.055 56.959 55.803 0.170 0.000 0.850 335 Q CB -0.241 28.639 28.738 0.237 0.000 0.901 335 Q HN 0.298 nan 8.270 nan 0.000 0.429 336 F N 1.479 121.404 119.950 -0.042 0.000 2.216 336 F HA -0.118 4.409 4.527 0.000 0.000 0.300 336 F C 2.373 178.106 175.800 -0.112 0.000 1.085 336 F CA 0.793 58.752 58.000 -0.069 0.000 1.326 336 F CB -0.643 38.276 39.000 -0.134 0.000 1.027 336 F HN 0.191 nan 8.300 nan 0.000 0.497 337 Q N -0.177 119.643 119.800 0.033 0.000 2.046 337 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 337 Q C 1.962 177.967 176.000 0.008 0.000 0.975 337 Q CA 1.353 57.140 55.803 -0.027 0.000 0.836 337 Q CB -0.234 28.473 28.738 -0.052 0.000 0.896 337 Q HN 0.324 nan 8.270 nan 0.000 0.428 338 N N 0.662 119.378 118.700 0.027 0.000 2.166 338 N HA -0.098 4.642 4.740 0.000 0.000 0.186 338 N C 1.712 177.216 175.510 -0.009 0.000 1.019 338 N CA 0.999 54.052 53.050 0.006 0.000 0.856 338 N CB -0.128 38.373 38.487 0.023 0.000 0.993 338 N HN 0.257 nan 8.380 nan 0.000 0.426 339 I N 0.430 121.017 120.570 0.029 0.000 2.353 339 I HA -0.166 4.004 4.170 0.000 0.000 0.248 339 I C 2.109 178.213 176.117 -0.022 0.000 1.119 339 I CA 0.829 62.133 61.300 0.005 0.000 1.417 339 I CB -0.123 37.892 38.000 0.026 0.000 1.078 339 I HN 0.086 nan 8.210 nan 0.000 0.421 340 M N 0.207 119.796 119.600 -0.017 0.000 2.132 340 M HA -0.209 4.271 4.480 0.000 0.000 0.263 340 M C 2.406 178.723 176.300 0.030 0.000 1.065 340 M CA 1.614 56.907 55.300 -0.011 0.000 1.122 340 M CB -0.337 32.253 32.600 -0.017 0.000 1.365 340 M HN 0.092 nan 8.290 nan 0.000 0.411 341 K N 0.420 120.835 120.400 0.024 0.000 2.032 341 K HA -0.157 4.163 4.320 0.000 0.000 0.209 341 K C 1.620 178.250 176.600 0.050 0.000 1.048 341 K CA 1.287 57.614 56.287 0.066 0.000 0.927 341 K CB 0.113 32.611 32.500 -0.003 0.000 0.712 341 K HN 0.208 nan 8.250 nan 0.000 0.441 342 M N 0.317 119.818 119.600 -0.165 0.000 2.618 342 M HA 0.038 4.518 4.480 0.000 0.000 0.240 342 M C 1.821 178.160 176.300 0.065 0.000 1.123 342 M CA 0.525 55.630 55.300 -0.324 0.000 1.060 342 M CB -0.633 31.775 32.600 -0.319 0.000 1.535 342 M HN 0.273 nan 8.290 nan 0.000 0.507 343 G N 1.873 110.742 108.800 0.116 0.000 2.453 343 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 343 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 343 G C -1.060 173.919 174.900 0.133 0.000 1.201 343 G CA 0.380 45.530 45.100 0.085 0.000 0.784 343 G HN 0.309 nan 8.290 nan 0.000 0.545 344 P HA -0.093 nan 4.420 nan 0.000 0.200 344 P C 1.168 178.516 177.300 0.080 0.000 1.007 344 P CA 1.061 64.201 63.100 0.066 0.000 0.916 344 P CB -0.280 31.405 31.700 -0.025 0.000 0.696 345 F N -1.659 118.285 119.950 -0.012 0.000 2.014 345 F HA -0.396 4.131 4.527 0.000 0.000 0.337 345 F C 2.433 178.229 175.800 -0.007 0.000 0.887 345 F CA 2.052 60.051 58.000 -0.002 0.000 1.625 345 F CB -2.258 36.743 39.000 0.002 0.000 1.018 345 F HN 0.005 nan 8.300 nan 0.000 0.311 346 S N -0.779 115.031 115.700 0.183 0.000 2.434 346 S HA -0.399 4.071 4.470 0.000 0.000 0.243 346 S C 1.901 176.516 174.600 0.025 0.000 1.045 346 S CA 2.162 60.402 58.200 0.067 0.000 1.019 346 S CB -0.398 62.813 63.200 0.018 0.000 0.811 346 S HN 0.700 nan 8.310 nan 0.000 0.485 347 Q N -0.161 119.656 119.800 0.028 0.000 2.049 347 Q HA -0.031 4.309 4.340 0.000 0.000 0.198 347 Q C 2.165 178.197 176.000 0.054 0.000 0.971 347 Q CA 1.660 57.474 55.803 0.019 0.000 0.833 347 Q CB -0.189 28.549 28.738 0.001 0.000 0.896 347 Q HN 0.672 nan 8.270 nan 0.000 0.434 348 I N 0.813 121.430 120.570 0.078 0.000 2.208 348 I HA -0.321 3.849 4.170 0.000 0.000 0.245 348 I C 2.390 178.591 176.117 0.140 0.000 1.097 348 I CA 0.922 62.285 61.300 0.105 0.000 1.363 348 I CB -0.260 37.814 38.000 0.124 0.000 1.051 348 I HN 0.336 nan 8.210 nan 0.000 0.413 349 L N 0.551 121.862 121.223 0.147 0.000 2.127 349 L HA -0.168 4.172 4.340 0.000 0.000 0.211 349 L C 2.324 179.351 176.870 0.262 0.000 1.089 349 L CA 1.608 56.563 54.840 0.191 0.000 0.757 349 L CB -0.595 41.535 42.059 0.118 0.000 0.899 349 L HN 0.321 nan 8.230 nan 0.000 0.434 350 G N -0.921 107.980 108.800 0.168 0.000 2.744 350 G HA2 -0.120 3.840 3.960 0.000 0.000 0.211 350 G HA3 -0.120 3.840 3.960 0.000 0.000 0.211 350 G C 1.188 176.212 174.900 0.206 0.000 1.143 350 G CA -0.032 45.188 45.100 0.200 0.000 0.788 350 G HN 0.356 nan 8.290 nan 0.000 0.534 351 M N 0.467 120.172 119.600 0.175 0.000 2.549 351 M HA 0.433 4.913 4.480 0.000 0.000 0.273 351 M C -0.516 175.873 176.300 0.148 0.000 1.213 351 M CA 0.280 55.662 55.300 0.137 0.000 0.976 351 M CB 0.599 33.257 32.600 0.096 0.000 1.457 351 M HN -0.046 nan 8.290 nan 0.000 0.485 352 I N 2.201 122.903 120.570 0.221 0.000 2.466 352 I HA 0.403 4.573 4.170 0.000 0.000 0.289 352 I C -2.076 174.131 176.117 0.149 0.000 1.026 352 I CA -1.987 59.425 61.300 0.186 0.000 1.078 352 I CB 2.226 40.381 38.000 0.258 0.000 1.249 352 I HN -0.012 nan 8.210 nan 0.000 0.429 353 P HA 0.267 nan 4.420 nan 0.000 0.275 353 P C 0.579 177.687 177.300 -0.320 0.000 1.266 353 P CA 0.117 63.168 63.100 -0.081 0.000 0.793 353 P CB 1.078 32.743 31.700 -0.059 0.000 1.074 354 G N -0.809 107.811 108.800 -0.301 0.000 2.194 354 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 354 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 354 G C 0.358 174.946 174.900 -0.520 0.000 0.987 354 G CA -0.183 44.660 45.100 -0.429 0.000 0.635 354 G HN 0.435 nan 8.290 nan 0.000 0.520 355 F N 2.132 121.900 119.950 -0.304 0.000 2.645 355 F HA 0.452 4.979 4.527 0.000 0.000 0.300 355 F C 1.818 177.472 175.800 -0.243 0.000 1.115 355 F CA 0.605 58.308 58.000 -0.494 0.000 1.355 355 F CB 0.420 38.637 39.000 -1.306 0.000 1.026 355 F HN 0.693 nan 8.300 nan 0.000 0.536 356 G N 0.682 109.484 108.800 0.004 0.000 2.752 356 G HA2 -0.238 3.722 3.960 0.000 0.000 0.234 356 G HA3 -0.238 3.722 3.960 0.000 0.000 0.234 356 G C -0.249 174.705 174.900 0.090 0.000 1.367 356 G CA -0.620 44.505 45.100 0.043 0.000 0.879 356 G HN 0.128 nan 8.290 nan 0.000 0.563 357 T N 1.071 115.675 114.554 0.083 0.000 2.909 357 T HA 0.500 4.850 4.350 0.000 0.000 0.289 357 T C 0.067 174.839 174.700 0.119 0.000 1.005 357 T CA 0.788 62.942 62.100 0.089 0.000 1.084 357 T CB 0.876 69.778 68.868 0.056 0.000 0.975 357 T HN 0.971 nan 8.240 nan 0.000 0.509 358 D N 0.786 121.256 120.400 0.117 0.000 2.746 358 D HA -0.171 4.469 4.640 0.000 0.000 0.241 358 D C -0.730 175.662 176.300 0.153 0.000 1.140 358 D CA 0.396 54.458 54.000 0.103 0.000 0.707 358 D CB -1.169 39.667 40.800 0.059 0.000 1.034 358 D HN 0.462 nan 8.370 nan 0.000 0.423 359 F N 1.409 121.370 119.950 0.019 0.000 2.434 359 F HA 0.276 4.803 4.527 0.000 0.000 0.358 359 F C 1.122 176.894 175.800 -0.048 0.000 1.136 359 F CA -0.570 57.425 58.000 -0.009 0.000 1.157 359 F CB 0.119 39.130 39.000 0.019 0.000 1.167 359 F HN 0.211 nan 8.300 nan 0.000 0.539 360 M N 4.233 123.537 119.600 -0.493 0.000 3.105 360 M HA -0.217 4.263 4.480 0.000 0.000 0.177 360 M C -0.854 175.307 176.300 -0.231 0.000 1.237 360 M CA 0.652 55.665 55.300 -0.478 0.000 0.784 360 M CB -1.873 30.282 32.600 -0.742 0.000 1.264 360 M HN 0.529 nan 8.290 nan 0.000 0.715 361 S N -0.230 115.391 115.700 -0.131 0.000 2.556 361 S HA 0.843 5.313 4.470 0.000 0.000 0.271 361 S C 0.137 174.704 174.600 -0.055 0.000 1.135 361 S CA -0.694 57.461 58.200 -0.075 0.000 0.858 361 S CB 3.211 66.389 63.200 -0.036 0.000 1.114 361 S HN 0.608 nan 8.310 nan 0.000 0.468 362 K N 0.402 120.774 120.400 -0.048 0.000 8.205 362 K HA -0.109 4.211 4.320 0.000 0.000 0.216 362 K C 0.683 177.248 176.600 -0.060 0.000 1.558 362 K CA 0.546 56.804 56.287 -0.049 0.000 0.993 362 K CB -1.752 30.719 32.500 -0.048 0.000 0.397 362 K HN 1.143 nan 8.250 nan 0.000 0.493 363 G N 0.697 109.449 108.800 -0.079 0.000 4.199 363 G HA2 0.032 3.992 3.960 0.000 0.000 0.220 363 G HA3 0.032 3.992 3.960 0.000 0.000 0.220 363 G C -0.846 174.017 174.900 -0.062 0.000 0.841 363 G CA 0.096 45.156 45.100 -0.066 0.000 0.973 363 G HN 0.254 nan 8.290 nan 0.000 0.743 364 N N 0.917 119.575 118.700 -0.070 0.000 2.908 364 N HA 0.284 5.024 4.740 0.000 0.000 0.316 364 N C 0.860 176.325 175.510 -0.075 0.000 1.619 364 N CA -0.243 52.769 53.050 -0.063 0.000 1.045 364 N CB 0.740 39.193 38.487 -0.056 0.000 1.357 364 N HN 0.258 nan 8.380 nan 0.000 0.501 365 E N 0.068 120.220 120.200 -0.079 0.000 2.413 365 E HA -0.007 4.343 4.350 0.000 0.000 0.203 365 E C 1.256 177.817 176.600 -0.066 0.000 0.957 365 E CA 0.292 56.641 56.400 -0.084 0.000 0.950 365 E CB 0.514 30.154 29.700 -0.100 0.000 0.957 365 E HN 0.457 nan 8.360 nan 0.000 0.497 366 Q N 0.605 120.372 119.800 -0.055 0.000 2.096 366 Q HA -0.083 4.257 4.340 0.000 0.000 0.197 366 Q C 1.673 177.647 176.000 -0.043 0.000 0.964 366 Q CA 1.025 56.802 55.803 -0.044 0.000 0.838 366 Q CB 0.307 29.023 28.738 -0.037 0.000 0.906 366 Q HN 0.207 nan 8.270 nan 0.000 0.444 367 E N -0.336 119.838 120.200 -0.043 0.000 2.106 367 E HA -0.111 4.239 4.350 0.000 0.000 0.192 367 E C 2.088 178.658 176.600 -0.049 0.000 0.984 367 E CA 1.129 57.505 56.400 -0.040 0.000 0.806 367 E CB 0.093 29.771 29.700 -0.036 0.000 0.750 367 E HN 0.205 nan 8.360 nan 0.000 0.458 368 S N 0.618 116.281 115.700 -0.062 0.000 2.382 368 S HA -0.105 4.365 4.470 0.000 0.000 0.228 368 S C 1.871 176.413 174.600 -0.097 0.000 1.027 368 S CA 0.931 59.084 58.200 -0.079 0.000 0.991 368 S CB -0.002 63.145 63.200 -0.088 0.000 0.823 368 S HN 0.208 nan 8.310 nan 0.000 0.469 369 M N 0.996 120.546 119.600 -0.083 0.000 2.288 369 M HA 0.184 4.664 4.480 0.000 0.000 0.266 369 M C 2.397 178.656 176.300 -0.069 0.000 1.072 369 M CA 0.767 56.015 55.300 -0.086 0.000 1.132 369 M CB -1.643 30.920 32.600 -0.061 0.000 1.386 369 M HN 0.344 nan 8.290 nan 0.000 0.432 370 A N 0.321 123.111 122.820 -0.049 0.000 2.019 370 A HA -0.147 4.173 4.320 0.000 0.000 0.219 370 A C 2.353 179.919 177.584 -0.029 0.000 1.164 370 A CA 1.284 53.302 52.037 -0.031 0.000 0.644 370 A CB -0.490 18.496 19.000 -0.023 0.000 0.805 370 A HN 0.450 nan 8.150 nan 0.000 0.449 371 R N -0.508 119.965 120.500 -0.046 0.000 2.062 371 R HA 0.055 4.395 4.340 0.000 0.000 0.229 371 R C 1.998 178.272 176.300 -0.043 0.000 1.128 371 R CA 1.329 57.406 56.100 -0.038 0.000 0.960 371 R CB -0.497 29.772 30.300 -0.052 0.000 0.855 371 R HN 0.468 nan 8.270 nan 0.000 0.432 372 L N 1.032 122.178 121.223 -0.127 0.000 2.079 372 L HA -0.205 4.135 4.340 0.000 0.000 0.210 372 L C 2.653 179.528 176.870 0.009 0.000 1.081 372 L CA 1.419 56.147 54.840 -0.187 0.000 0.752 372 L CB -0.471 41.344 42.059 -0.407 0.000 0.896 372 L HN 0.225 nan 8.230 nan 0.000 0.433 373 K N 0.781 121.174 120.400 -0.012 0.000 2.097 373 K HA -0.228 4.092 4.320 0.000 0.000 0.205 373 K C 2.221 178.851 176.600 0.050 0.000 1.050 373 K CA 1.368 57.664 56.287 0.017 0.000 0.938 373 K CB 0.065 32.567 32.500 0.002 0.000 0.718 373 K HN 0.120 nan 8.250 nan 0.000 0.442 374 K N 0.612 121.039 120.400 0.045 0.000 2.155 374 K HA -0.044 4.276 4.320 0.000 0.000 0.203 374 K C 2.009 178.661 176.600 0.086 0.000 1.052 374 K CA 0.714 57.034 56.287 0.055 0.000 0.948 374 K CB 0.082 32.604 32.500 0.037 0.000 0.728 374 K HN 0.152 nan 8.250 nan 0.000 0.448 375 L N 0.282 121.581 121.223 0.127 0.000 2.156 375 L HA -0.115 4.225 4.340 0.000 0.000 0.208 375 L C 2.436 179.419 176.870 0.188 0.000 1.095 375 L CA 0.874 55.822 54.840 0.179 0.000 0.770 375 L CB -0.233 42.021 42.059 0.325 0.000 0.914 375 L HN 0.292 nan 8.230 nan 0.000 0.439 376 M N -0.496 119.221 119.600 0.195 0.000 2.175 376 M HA -0.145 4.335 4.480 0.000 0.000 0.264 376 M C 2.423 178.891 176.300 0.280 0.000 1.063 376 M CA 2.138 57.581 55.300 0.238 0.000 1.119 376 M CB -0.468 32.143 32.600 0.018 0.000 1.377 376 M HN 0.389 nan 8.290 nan 0.000 0.415 377 T N -1.053 113.595 114.554 0.157 0.000 2.915 377 T HA -0.039 4.311 4.350 0.000 0.000 0.269 377 T C 1.567 176.316 174.700 0.082 0.000 1.071 377 T CA 0.890 63.058 62.100 0.113 0.000 1.132 377 T CB -0.616 68.296 68.868 0.073 0.000 0.878 377 T HN 0.349 nan 8.240 nan 0.000 0.479 378 I N 0.607 121.224 120.570 0.077 0.000 2.286 378 I HA -0.003 4.167 4.170 0.000 0.000 0.245 378 I C 2.654 178.781 176.117 0.018 0.000 1.104 378 I CA 1.193 62.515 61.300 0.036 0.000 1.397 378 I CB -0.339 37.675 38.000 0.023 0.000 1.072 378 I HN 0.213 nan 8.210 nan 0.000 0.417 379 M N 0.064 119.692 119.600 0.045 0.000 2.557 379 M HA -0.130 4.350 4.480 0.000 0.000 0.259 379 M C 1.055 177.308 176.300 -0.079 0.000 1.086 379 M CA 1.049 56.338 55.300 -0.018 0.000 1.096 379 M CB -0.361 32.256 32.600 0.029 0.000 1.424 379 M HN 0.129 nan 8.290 nan 0.000 0.488 380 D N -0.188 120.204 120.400 -0.014 0.000 2.312 380 D HA -0.032 4.608 4.640 0.000 0.000 0.211 380 D C 1.673 177.949 176.300 -0.040 0.000 0.964 380 D CA 0.905 54.876 54.000 -0.048 0.000 0.877 380 D CB 0.129 40.945 40.800 0.028 0.000 0.924 380 D HN 0.151 nan 8.370 nan 0.000 0.515 381 S N -0.361 115.330 115.700 -0.016 0.000 2.558 381 S HA 0.155 4.625 4.470 0.000 0.000 0.217 381 S C 1.007 175.610 174.600 0.005 0.000 0.975 381 S CA -0.056 58.143 58.200 -0.002 0.000 0.912 381 S CB 0.369 63.576 63.200 0.012 0.000 0.776 381 S HN 0.197 nan 8.310 nan 0.000 0.526 382 M N 2.483 122.078 119.600 -0.008 0.000 2.267 382 M HA 0.284 4.764 4.480 0.000 0.000 0.303 382 M C 0.446 176.728 176.300 -0.031 0.000 1.164 382 M CA -0.279 55.036 55.300 0.025 0.000 1.060 382 M CB 0.436 33.054 32.600 0.030 0.000 1.455 382 M HN 0.224 nan 8.290 nan 0.000 0.483 383 N N -0.504 118.177 118.700 -0.031 0.000 2.525 383 N HA 0.260 5.000 4.740 0.000 0.000 0.288 383 N C -0.623 174.837 175.510 -0.083 0.000 1.242 383 N CA -0.756 52.256 53.050 -0.064 0.000 0.905 383 N CB 1.069 39.520 38.487 -0.060 0.000 1.258 383 N HN 0.452 nan 8.380 nan 0.000 0.551 384 D N 0.049 120.398 120.400 -0.086 0.000 2.158 384 D HA -0.238 4.402 4.640 0.000 0.000 0.197 384 D C 1.718 177.965 176.300 -0.088 0.000 0.995 384 D CA 1.526 55.472 54.000 -0.090 0.000 0.846 384 D CB -0.202 40.553 40.800 -0.077 0.000 0.941 384 D HN 0.674 nan 8.370 nan 0.000 0.456 385 Q N 0.613 120.361 119.800 -0.086 0.000 2.050 385 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 385 Q C 1.783 177.722 176.000 -0.101 0.000 0.980 385 Q CA 1.503 57.251 55.803 -0.092 0.000 0.840 385 Q CB 0.063 28.739 28.738 -0.102 0.000 0.898 385 Q HN 0.310 nan 8.270 nan 0.000 0.424 386 E N 0.229 120.363 120.200 -0.110 0.000 2.106 386 E HA -0.145 4.205 4.350 0.000 0.000 0.192 386 E C 2.102 178.666 176.600 -0.059 0.000 0.984 386 E CA 1.101 57.455 56.400 -0.077 0.000 0.806 386 E CB -0.010 29.679 29.700 -0.018 0.000 0.750 386 E HN 0.380 nan 8.360 nan 0.000 0.458 387 L N 0.897 122.061 121.223 -0.098 0.000 2.109 387 L HA -0.118 4.222 4.340 0.000 0.000 0.207 387 L C 1.459 178.235 176.870 -0.157 0.000 1.086 387 L CA 0.830 55.576 54.840 -0.156 0.000 0.760 387 L CB -0.005 41.947 42.059 -0.178 0.000 0.910 387 L HN 0.060 nan 8.230 nan 0.000 0.437 388 D N -0.891 119.440 120.400 -0.116 0.000 2.349 388 D HA 0.023 4.663 4.640 0.000 0.000 0.214 388 D C 0.780 177.039 176.300 -0.068 0.000 1.063 388 D CA 0.172 54.115 54.000 -0.094 0.000 0.847 388 D CB 0.494 41.248 40.800 -0.077 0.000 0.933 388 D HN 0.020 nan 8.370 nan 0.000 0.513 389 S N 0.284 115.945 115.700 -0.066 0.000 2.549 389 S HA 0.015 4.485 4.470 0.000 0.000 0.283 389 S C 1.599 176.199 174.600 0.000 0.000 1.320 389 S CA -0.162 58.017 58.200 -0.034 0.000 1.058 389 S CB 1.066 64.246 63.200 -0.034 0.000 0.882 389 S HN 0.055 nan 8.310 nan 0.000 0.498 390 T N 2.652 117.219 114.554 0.023 0.000 2.803 390 T HA -0.101 4.249 4.350 0.000 0.000 0.269 390 T C 0.529 175.298 174.700 0.116 0.000 1.052 390 T CA 1.435 63.569 62.100 0.057 0.000 1.136 390 T CB -0.178 68.719 68.868 0.047 0.000 0.864 390 T HN 0.671 nan 8.240 nan 0.000 0.467 391 D N -0.053 120.418 120.400 0.117 0.000 2.363 391 D HA 0.330 4.970 4.640 0.000 0.000 0.258 391 D C 1.097 177.504 176.300 0.177 0.000 1.259 391 D CA -0.279 53.840 54.000 0.198 0.000 0.921 391 D CB 0.662 41.553 40.800 0.151 0.000 1.201 391 D HN 0.160 nan 8.370 nan 0.000 0.524 392 G N 1.778 110.662 108.800 0.139 0.000 2.448 392 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 392 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 392 G C 1.373 176.428 174.900 0.260 0.000 1.127 392 G CA 0.993 46.130 45.100 0.062 0.000 0.766 392 G HN 0.520 nan 8.290 nan 0.000 0.552 393 A N 0.495 123.497 122.820 0.304 0.000 1.969 393 A HA 0.058 4.378 4.320 0.000 0.000 0.218 393 A C 2.179 179.928 177.584 0.274 0.000 1.169 393 A CA 1.934 54.153 52.037 0.303 0.000 0.635 393 A CB -0.323 18.868 19.000 0.318 0.000 0.810 393 A HN 0.392 nan 8.150 nan 0.000 0.445 394 K N -0.077 120.448 120.400 0.208 0.000 2.097 394 K HA -0.059 4.261 4.320 0.000 0.000 0.205 394 K C 1.615 178.270 176.600 0.090 0.000 1.050 394 K CA 1.389 57.755 56.287 0.132 0.000 0.938 394 K CB -0.186 32.371 32.500 0.095 0.000 0.718 394 K HN 0.236 nan 8.250 nan 0.000 0.442 395 V N 1.014 120.964 119.914 0.061 0.000 2.720 395 V HA -0.192 3.928 4.120 0.000 0.000 0.256 395 V C 1.541 177.487 176.094 -0.248 0.000 1.082 395 V CA 1.512 63.736 62.300 -0.127 0.000 1.101 395 V CB -0.531 31.141 31.823 -0.251 0.000 0.693 395 V HN 0.244 nan 8.190 nan 0.000 0.479 396 F N -0.620 119.328 119.950 -0.003 0.000 2.714 396 F HA 0.090 4.617 4.527 0.000 0.000 0.294 396 F C 2.367 178.172 175.800 0.009 0.000 1.120 396 F CA 0.600 58.599 58.000 -0.001 0.000 1.398 396 F CB -0.206 38.793 39.000 -0.002 0.000 1.120 396 F HN -0.008 nan 8.300 nan 0.000 0.589 397 S N 0.065 115.864 115.700 0.164 0.000 2.395 397 S HA -0.079 4.391 4.470 0.000 0.000 0.225 397 S C 1.857 176.491 174.600 0.056 0.000 1.027 397 S CA 0.858 59.120 58.200 0.104 0.000 0.965 397 S CB -0.098 63.156 63.200 0.091 0.000 0.812 397 S HN 0.340 nan 8.310 nan 0.000 0.482 398 K N 0.589 121.006 120.400 0.028 0.000 2.243 398 K HA 0.142 4.462 4.320 0.000 0.000 0.201 398 K C 0.348 176.938 176.600 -0.016 0.000 1.051 398 K CA 0.653 56.940 56.287 0.000 0.000 0.970 398 K CB 0.170 32.661 32.500 -0.015 0.000 0.755 398 K HN 0.201 nan 8.250 nan 0.000 0.465 399 Q N 0.668 120.447 119.800 -0.035 0.000 3.075 399 Q HA 0.147 4.487 4.340 0.000 0.000 0.318 399 Q C -2.251 173.743 176.000 -0.010 0.000 0.907 399 Q CA -1.369 54.405 55.803 -0.050 0.000 0.882 399 Q CB 1.384 30.052 28.738 -0.116 0.000 1.386 399 Q HN 0.082 nan 8.270 nan 0.000 0.408 400 P HA -0.149 nan 4.420 nan 0.000 0.229 400 P C 1.151 178.493 177.300 0.071 0.000 1.150 400 P CA 0.950 64.098 63.100 0.080 0.000 0.765 400 P CB 0.170 31.907 31.700 0.061 0.000 0.783 401 G N 0.787 109.607 108.800 0.035 0.000 2.422 401 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 401 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 401 G C 1.778 176.705 174.900 0.045 0.000 1.140 401 G CA 0.117 45.234 45.100 0.028 0.000 0.775 401 G HN 0.241 nan 8.290 nan 0.000 0.545 402 R N -0.066 120.457 120.500 0.038 0.000 2.127 402 R HA 0.020 4.360 4.340 0.000 0.000 0.238 402 R C 2.466 178.917 176.300 0.251 0.000 1.134 402 R CA 1.005 57.145 56.100 0.067 0.000 0.975 402 R CB -0.391 29.813 30.300 -0.161 0.000 0.865 402 R HN 0.387 nan 8.270 nan 0.000 0.447 403 I N 0.534 121.287 120.570 0.304 0.000 2.226 403 I HA -0.298 3.872 4.170 0.000 0.000 0.245 403 I C 2.569 178.751 176.117 0.108 0.000 1.100 403 I CA 1.253 62.686 61.300 0.222 0.000 1.374 403 I CB -0.245 37.848 38.000 0.155 0.000 1.057 403 I HN 0.149 nan 8.210 nan 0.000 0.413 404 Q N 1.013 120.865 119.800 0.085 0.000 2.084 404 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 404 Q C 2.278 178.306 176.000 0.046 0.000 0.978 404 Q CA 1.653 57.487 55.803 0.052 0.000 0.844 404 Q CB -0.210 28.552 28.738 0.040 0.000 0.898 404 Q HN 0.273 nan 8.270 nan 0.000 0.426 405 R N -0.865 119.669 120.500 0.056 0.000 2.062 405 R HA -0.108 4.232 4.340 0.000 0.000 0.231 405 R C 2.037 178.365 176.300 0.046 0.000 1.136 405 R CA 1.596 57.723 56.100 0.044 0.000 0.948 405 R CB -0.356 29.968 30.300 0.041 0.000 0.845 405 R HN 0.237 nan 8.270 nan 0.000 0.430 406 V N 1.389 121.346 119.914 0.072 0.000 2.324 406 V HA -0.286 3.834 4.120 0.000 0.000 0.250 406 V C 2.543 178.652 176.094 0.025 0.000 1.060 406 V CA 2.072 64.405 62.300 0.054 0.000 1.042 406 V CB -0.842 31.019 31.823 0.063 0.000 0.650 406 V HN 0.565 nan 8.190 nan 0.000 0.450 407 A N -0.493 122.341 122.820 0.023 0.000 1.930 407 A HA -0.200 4.120 4.320 0.000 0.000 0.217 407 A C 2.390 179.984 177.584 0.016 0.000 1.175 407 A CA 1.688 53.734 52.037 0.014 0.000 0.627 407 A CB -0.458 18.550 19.000 0.014 0.000 0.815 407 A HN 0.502 nan 8.150 nan 0.000 0.443 408 R N -1.005 119.506 120.500 0.019 0.000 2.070 408 R HA -0.102 4.238 4.340 0.000 0.000 0.233 408 R C 2.432 178.741 176.300 0.014 0.000 1.137 408 R CA 1.267 57.377 56.100 0.016 0.000 0.945 408 R CB -0.679 29.631 30.300 0.016 0.000 0.845 408 R HN 0.525 nan 8.270 nan 0.000 0.430 409 G N 0.270 109.079 108.800 0.015 0.000 2.432 409 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 409 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 409 G C 1.305 176.214 174.900 0.014 0.000 1.135 409 G CA 1.006 46.114 45.100 0.013 0.000 0.767 409 G HN 0.462 nan 8.290 nan 0.000 0.550 410 S N -0.515 115.195 115.700 0.016 0.000 2.605 410 S HA 0.383 4.853 4.470 0.000 0.000 0.217 410 S C 1.714 176.325 174.600 0.017 0.000 0.958 410 S CA 0.801 59.012 58.200 0.018 0.000 0.919 410 S CB 0.034 63.246 63.200 0.020 0.000 0.780 410 S HN 1.418 nan 8.310 nan 0.000 0.507 411 G N 0.481 109.290 108.800 0.015 0.000 2.225 411 G HA2 -0.231 3.729 3.960 0.000 0.000 0.267 411 G HA3 -0.231 3.729 3.960 0.000 0.000 0.267 411 G C 0.014 174.922 174.900 0.013 0.000 1.024 411 G CA 0.477 45.585 45.100 0.013 0.000 0.784 411 G HN 0.705 nan 8.290 nan 0.000 0.507 412 V N -0.247 119.674 119.914 0.013 0.000 3.096 412 V HA 0.874 4.994 4.120 0.000 0.000 0.319 412 V C 0.987 177.086 176.094 0.010 0.000 1.103 412 V CA 0.185 62.492 62.300 0.011 0.000 1.016 412 V CB 2.006 33.836 31.823 0.012 0.000 1.090 412 V HN 1.090 nan 8.190 nan 0.000 0.449 413 S N 1.103 116.808 115.700 0.009 0.000 2.693 413 S HA 0.214 4.684 4.470 0.000 0.000 0.276 413 S C 1.022 175.626 174.600 0.006 0.000 1.192 413 S CA 0.400 58.605 58.200 0.008 0.000 0.994 413 S CB 1.402 64.607 63.200 0.009 0.000 1.012 413 S HN 0.785 nan 8.310 nan 0.000 0.550 414 T N 1.599 116.158 114.554 0.008 0.000 2.720 414 T HA -0.123 4.227 4.350 0.000 0.000 0.268 414 T C 1.908 176.610 174.700 0.003 0.000 1.037 414 T CA 1.835 63.940 62.100 0.008 0.000 1.144 414 T CB -0.455 68.422 68.868 0.015 0.000 0.864 414 T HN 0.658 nan 8.240 nan 0.000 0.444 415 R N 1.680 122.184 120.500 0.006 0.000 2.096 415 R HA -0.085 4.255 4.340 0.000 0.000 0.235 415 R C 1.866 178.167 176.300 0.003 0.000 1.127 415 R CA 1.529 57.633 56.100 0.006 0.000 0.968 415 R CB -0.893 29.413 30.300 0.010 0.000 0.861 415 R HN 0.313 nan 8.270 nan 0.000 0.440 416 D N -0.555 119.847 120.400 0.003 0.000 2.149 416 D HA -0.130 4.510 4.640 0.000 0.000 0.198 416 D C 1.796 178.090 176.300 -0.009 0.000 0.990 416 D CA 1.509 55.511 54.000 0.005 0.000 0.839 416 D CB -0.029 40.776 40.800 0.008 0.000 0.948 416 D HN 0.143 nan 8.370 nan 0.000 0.460 417 V N 0.974 120.869 119.914 -0.030 0.000 2.453 417 V HA -0.192 3.928 4.120 0.000 0.000 0.247 417 V C 2.422 178.456 176.094 -0.100 0.000 1.048 417 V CA 1.325 63.576 62.300 -0.081 0.000 1.049 417 V CB -0.423 31.338 31.823 -0.103 0.000 0.672 417 V HN 0.185 nan 8.190 nan 0.000 0.457 418 Q N -0.297 119.471 119.800 -0.054 0.000 2.172 418 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 418 Q C 2.210 178.207 176.000 -0.005 0.000 0.964 418 Q CA 1.383 57.165 55.803 -0.035 0.000 0.855 418 Q CB -0.093 28.643 28.738 -0.004 0.000 0.918 418 Q HN 0.695 nan 8.270 nan 0.000 0.444 419 E N 1.061 121.265 120.200 0.006 0.000 2.051 419 E HA -0.171 4.179 4.350 0.000 0.000 0.192 419 E C 2.043 178.675 176.600 0.052 0.000 0.991 419 E CA 0.758 57.177 56.400 0.031 0.000 0.799 419 E CB -0.112 29.607 29.700 0.031 0.000 0.748 419 E HN 0.260 nan 8.360 nan 0.000 0.449 420 L N 0.960 122.205 121.223 0.037 0.000 2.042 420 L HA -0.230 4.110 4.340 0.000 0.000 0.210 420 L C 2.222 179.140 176.870 0.082 0.000 1.076 420 L CA 1.228 56.107 54.840 0.065 0.000 0.749 420 L CB -0.116 41.950 42.059 0.011 0.000 0.893 420 L HN 0.190 nan 8.230 nan 0.000 0.432 421 L N -0.471 120.758 121.223 0.010 0.000 2.083 421 L HA -0.205 4.135 4.340 0.000 0.000 0.209 421 L C 2.726 179.691 176.870 0.158 0.000 1.083 421 L CA 1.833 56.704 54.840 0.052 0.000 0.752 421 L CB -0.955 41.063 42.059 -0.068 0.000 0.899 421 L HN 0.520 nan 8.230 nan 0.000 0.433 422 T N -3.505 111.111 114.554 0.103 0.000 2.777 422 T HA -0.215 4.135 4.350 0.000 0.000 0.266 422 T C 1.787 176.559 174.700 0.120 0.000 1.040 422 T CA 0.956 63.114 62.100 0.096 0.000 1.141 422 T CB -0.321 68.585 68.868 0.064 0.000 0.868 422 T HN 0.317 nan 8.240 nan 0.000 0.444 423 Q N -0.015 119.875 119.800 0.150 0.000 2.084 423 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 423 Q C 2.093 178.263 176.000 0.282 0.000 0.978 423 Q CA 1.814 57.734 55.803 0.196 0.000 0.844 423 Q CB -0.463 28.410 28.738 0.226 0.000 0.898 423 Q HN 0.764 nan 8.270 nan 0.000 0.426 424 Y N 1.222 121.632 120.300 0.182 0.000 2.207 424 Y HA -0.233 4.317 4.550 0.000 0.000 0.287 424 Y C 2.091 178.126 175.900 0.225 0.000 1.156 424 Y CA 1.841 60.059 58.100 0.197 0.000 1.182 424 Y CB -0.479 38.017 38.460 0.060 0.000 0.979 424 Y HN -0.032 nan 8.280 nan 0.000 0.521 425 T N 0.825 115.326 114.554 -0.088 0.000 2.708 425 T HA -0.184 4.166 4.350 0.000 0.000 0.266 425 T C 1.702 176.342 174.700 -0.101 0.000 1.037 425 T CA 2.116 64.112 62.100 -0.174 0.000 1.146 425 T CB -0.190 68.681 68.868 0.005 0.000 0.865 425 T HN 0.349 nan 8.240 nan 0.000 0.435 426 K N 0.244 120.644 120.400 0.000 0.000 2.097 426 K HA 0.025 4.345 4.320 0.000 0.000 0.205 426 K C 1.994 178.604 176.600 0.017 0.000 1.050 426 K CA 1.017 57.306 56.287 0.004 0.000 0.938 426 K CB -0.309 32.200 32.500 0.014 0.000 0.718 426 K HN 0.312 nan 8.250 nan 0.000 0.442 427 F N 1.288 121.195 119.950 -0.071 0.000 2.084 427 F HA -0.224 4.303 4.527 -0.000 0.000 0.296 427 F C 2.349 178.003 175.800 -0.244 0.000 1.111 427 F CA 1.042 58.992 58.000 -0.083 0.000 1.224 427 F CB -0.018 39.042 39.000 0.100 0.000 0.991 427 F HN 0.018 nan 8.300 nan 0.000 0.471 428 A N -0.328 122.529 122.820 0.062 0.000 1.972 428 A HA -0.218 4.102 4.320 0.000 0.000 0.219 428 A C 1.987 179.534 177.584 -0.061 0.000 1.169 428 A CA 1.611 53.631 52.037 -0.027 0.000 0.635 428 A CB -0.742 18.178 19.000 -0.134 0.000 0.810 428 A HN 0.554 nan 8.150 nan 0.000 0.446 429 Q N -0.902 118.861 119.800 -0.061 0.000 1.993 429 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 429 Q C 2.198 178.167 176.000 -0.052 0.000 0.984 429 Q CA 1.882 57.657 55.803 -0.046 0.000 0.837 429 Q CB -0.266 28.448 28.738 -0.040 0.000 0.902 429 Q HN 0.697 nan 8.270 nan 0.000 0.423 430 M N -0.142 119.417 119.600 -0.068 0.000 2.279 430 M HA -0.145 4.335 4.480 0.000 0.000 0.264 430 M C 2.109 178.354 176.300 -0.091 0.000 1.062 430 M CA 0.829 56.079 55.300 -0.082 0.000 1.099 430 M CB -0.016 32.515 32.600 -0.115 0.000 1.394 430 M HN 0.082 nan 8.290 nan 0.000 0.426 431 V N 1.453 121.290 119.914 -0.129 0.000 2.515 431 V HA -0.259 3.861 4.120 0.000 0.000 0.250 431 V C 2.277 178.324 176.094 -0.079 0.000 1.058 431 V CA 2.044 64.243 62.300 -0.167 0.000 1.064 431 V CB -0.845 30.711 31.823 -0.445 0.000 0.675 431 V HN 0.571 nan 8.190 nan 0.000 0.461 432 K N 0.641 121.012 120.400 -0.048 0.000 2.365 432 K HA -0.087 4.233 4.320 0.000 0.000 0.197 432 K C 1.892 178.483 176.600 -0.015 0.000 1.042 432 K CA 0.893 57.174 56.287 -0.011 0.000 0.987 432 K CB -0.062 32.443 32.500 0.007 0.000 0.779 432 K HN 0.243 nan 8.250 nan 0.000 0.484 433 K N 1.272 121.655 120.400 -0.028 0.000 2.444 433 K HA 0.170 4.490 4.320 0.000 0.000 0.193 433 K C 0.707 177.292 176.600 -0.026 0.000 1.024 433 K CA -0.007 56.265 56.287 -0.025 0.000 1.077 433 K CB 0.017 32.498 32.500 -0.032 0.000 0.833 433 K HN 0.308 nan 8.250 nan 0.000 0.517 434 M N 0.000 119.582 119.600 -0.030 0.000 2.572 434 M HA 0.000 4.480 4.480 0.000 0.000 0.227 434 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 434 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 434 M HN 0.000 nan 8.290 nan 0.000 0.411