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 2osz_1_A DATA FIRST_RESID 326 DATA SEQUENCE MAPADYFRVL VQQFEVQLQQ YRQQIEELEN HLATQANNSH ITPQDLSMAM DATA SEQUENCE QKIYQTFVAL AAQLQSIHEN VKVLKEQYLS YRKMFL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 326 M C 0.000 176.317 176.300 0.028 0.000 1.140 326 M CA 0.000 55.304 55.300 0.007 0.000 0.988 326 M CB 0.000 32.609 32.600 0.015 0.000 1.302 327 A N 1.862 124.701 122.820 0.031 0.000 2.639 327 A HA 0.394 4.716 4.320 0.003 0.000 0.229 327 A C -1.191 176.435 177.584 0.070 0.000 1.062 327 A CA 0.401 52.456 52.037 0.030 0.000 0.761 327 A CB -1.102 17.909 19.000 0.019 0.000 0.988 327 A HN 0.808 nan 8.150 nan 0.000 0.510 328 P HA -0.195 nan 4.420 nan 0.000 0.213 328 P C 1.652 179.020 177.300 0.113 0.000 1.170 328 P CA 2.510 65.656 63.100 0.076 0.000 0.902 328 P CB -0.002 31.695 31.700 -0.005 0.000 0.789 329 A N -0.685 122.174 122.820 0.065 0.000 2.019 329 A HA -0.208 4.114 4.320 0.003 0.000 0.219 329 A C 2.003 179.682 177.584 0.159 0.000 1.164 329 A CA 1.837 53.937 52.037 0.105 0.000 0.644 329 A CB -1.273 17.756 19.000 0.050 0.000 0.805 329 A HN 0.111 nan 8.150 nan 0.000 0.449 330 D N -1.461 119.020 120.400 0.134 0.000 2.085 330 D HA -0.139 4.502 4.640 0.003 0.000 0.199 330 D C 1.739 178.150 176.300 0.186 0.000 0.981 330 D CA 1.529 55.607 54.000 0.130 0.000 0.834 330 D CB -0.460 40.400 40.800 0.101 0.000 0.992 330 D HN 0.505 nan 8.370 nan 0.000 0.457 331 Y N 1.224 121.569 120.300 0.075 0.000 2.128 331 Y HA -0.279 4.272 4.550 0.003 0.000 0.284 331 Y C 2.166 178.130 175.900 0.106 0.000 1.154 331 Y CA 1.149 59.294 58.100 0.074 0.000 1.149 331 Y CB -0.974 37.530 38.460 0.072 0.000 0.976 331 Y HN -0.094 nan 8.280 nan 0.000 0.505 332 F N 1.290 121.168 119.950 -0.119 0.000 2.065 332 F HA -0.283 4.246 4.527 0.003 0.000 0.298 332 F C 2.801 178.511 175.800 -0.150 0.000 1.112 332 F CA 2.571 60.440 58.000 -0.219 0.000 1.212 332 F CB -0.846 38.089 39.000 -0.110 0.000 0.975 332 F HN 0.074 nan 8.300 nan 0.000 0.476 333 R N -0.045 120.414 120.500 -0.069 0.000 2.117 333 R HA -0.180 4.162 4.340 0.003 0.000 0.243 333 R C 2.109 178.306 176.300 -0.172 0.000 1.143 333 R CA 1.986 57.998 56.100 -0.147 0.000 0.968 333 R CB -0.716 29.582 30.300 -0.002 0.000 0.863 333 R HN 0.336 nan 8.270 nan 0.000 0.444 334 V N 1.203 121.051 119.914 -0.110 0.000 2.427 334 V HA -0.238 3.883 4.120 0.003 0.000 0.248 334 V C 2.342 178.347 176.094 -0.149 0.000 1.051 334 V CA 1.666 63.921 62.300 -0.075 0.000 1.048 334 V CB -0.302 31.537 31.823 0.027 0.000 0.666 334 V HN 0.347 nan 8.190 nan 0.000 0.456 335 L N -0.751 120.297 121.223 -0.292 0.000 1.994 335 L HA -0.161 4.181 4.340 0.003 0.000 0.208 335 L C 2.507 179.228 176.870 -0.248 0.000 1.071 335 L CA 1.300 55.956 54.840 -0.306 0.000 0.745 335 L CB -0.824 40.964 42.059 -0.452 0.000 0.892 335 L HN 0.185 nan 8.230 nan 0.000 0.431 336 V N -0.262 119.410 119.914 -0.403 0.000 2.287 336 V HA -0.337 3.785 4.120 0.003 0.000 0.248 336 V C 2.538 178.600 176.094 -0.054 0.000 1.053 336 V CA 1.859 64.006 62.300 -0.255 0.000 1.027 336 V CB -0.599 30.983 31.823 -0.401 0.000 0.646 336 V HN 0.510 nan 8.190 nan 0.000 0.447 337 Q N -0.675 119.070 119.800 -0.090 0.000 2.084 337 Q HA -0.255 4.086 4.340 0.003 0.000 0.202 337 Q C 2.354 178.339 176.000 -0.025 0.000 0.978 337 Q CA 1.653 57.427 55.803 -0.048 0.000 0.844 337 Q CB -0.222 28.488 28.738 -0.046 0.000 0.898 337 Q HN 0.692 nan 8.270 nan 0.000 0.426 338 Q N -0.428 119.362 119.800 -0.018 0.000 2.226 338 Q HA -0.167 4.175 4.340 0.003 0.000 0.204 338 Q C 1.787 177.819 176.000 0.054 0.000 0.975 338 Q CA 0.942 56.748 55.803 0.006 0.000 0.866 338 Q CB -0.115 28.625 28.738 0.003 0.000 0.915 338 Q HN 0.305 nan 8.270 nan 0.000 0.440 339 F N 1.947 121.838 119.950 -0.099 0.000 2.098 339 F HA -0.091 4.438 4.527 0.003 0.000 0.294 339 F C 1.743 177.507 175.800 -0.059 0.000 1.107 339 F CA 1.423 59.372 58.000 -0.086 0.000 1.234 339 F CB -0.142 38.792 39.000 -0.110 0.000 1.002 339 F HN -0.037 nan 8.300 nan 0.000 0.472 340 E N -0.149 119.908 120.200 -0.238 0.000 2.160 340 E HA -0.167 4.185 4.350 0.003 0.000 0.195 340 E C 2.221 178.687 176.600 -0.223 0.000 0.991 340 E CA 1.487 57.692 56.400 -0.324 0.000 0.810 340 E CB -0.306 29.306 29.700 -0.148 0.000 0.742 340 E HN 0.338 nan 8.360 nan 0.000 0.466 341 V N 0.645 120.481 119.914 -0.130 0.000 2.788 341 V HA -0.148 3.974 4.120 0.003 0.000 0.251 341 V C 2.063 178.114 176.094 -0.072 0.000 1.068 341 V CA 1.199 63.452 62.300 -0.080 0.000 1.090 341 V CB -0.094 31.704 31.823 -0.042 0.000 0.710 341 V HN 0.115 nan 8.190 nan 0.000 0.467 342 Q N -0.392 119.356 119.800 -0.087 0.000 2.269 342 Q HA -0.003 4.338 4.340 0.003 0.000 0.201 342 Q C 1.863 177.824 176.000 -0.065 0.000 0.946 342 Q CA 0.993 56.769 55.803 -0.046 0.000 0.877 342 Q CB -0.186 28.552 28.738 0.000 0.000 0.963 342 Q HN 0.481 nan 8.270 nan 0.000 0.472 343 L N 0.231 121.331 121.223 -0.205 0.000 2.109 343 L HA -0.097 4.245 4.340 0.003 0.000 0.207 343 L C 2.086 178.939 176.870 -0.028 0.000 1.086 343 L CA 1.746 56.483 54.840 -0.173 0.000 0.760 343 L CB -0.700 41.087 42.059 -0.454 0.000 0.910 343 L HN 0.245 nan 8.230 nan 0.000 0.437 344 Q N -0.294 119.464 119.800 -0.071 0.000 2.061 344 Q HA -0.243 4.098 4.340 0.003 0.000 0.204 344 Q C 2.156 178.158 176.000 0.004 0.000 0.984 344 Q CA 2.073 57.855 55.803 -0.035 0.000 0.846 344 Q CB -0.297 28.412 28.738 -0.049 0.000 0.902 344 Q HN 0.639 nan 8.270 nan 0.000 0.421 345 Q N -1.401 118.410 119.800 0.018 0.000 2.224 345 Q HA -0.176 4.166 4.340 0.003 0.000 0.203 345 Q C 1.674 177.722 176.000 0.080 0.000 0.970 345 Q CA 1.217 57.041 55.803 0.035 0.000 0.865 345 Q CB -0.247 28.513 28.738 0.036 0.000 0.922 345 Q HN 0.463 nan 8.270 nan 0.000 0.445 346 Y N 1.646 121.931 120.300 -0.024 0.000 2.092 346 Y HA -0.190 4.362 4.550 0.003 0.000 0.282 346 Y C 2.405 178.307 175.900 0.003 0.000 1.126 346 Y CA 1.579 59.680 58.100 0.000 0.000 1.111 346 Y CB -0.233 38.233 38.460 0.009 0.000 0.987 346 Y HN -0.123 nan 8.280 nan 0.000 0.489 347 R N 0.350 120.833 120.500 -0.028 0.000 2.170 347 R HA -0.244 4.098 4.340 0.003 0.000 0.242 347 R C 2.065 178.293 176.300 -0.120 0.000 1.145 347 R CA 2.078 58.107 56.100 -0.119 0.000 0.984 347 R CB -0.205 30.080 30.300 -0.025 0.000 0.869 347 R HN 0.595 nan 8.270 nan 0.000 0.455 348 Q N -0.370 119.385 119.800 -0.075 0.000 2.083 348 Q HA -0.143 4.199 4.340 0.003 0.000 0.198 348 Q C 2.165 178.120 176.000 -0.074 0.000 0.969 348 Q CA 1.303 57.071 55.803 -0.058 0.000 0.838 348 Q CB 0.060 28.780 28.738 -0.030 0.000 0.900 348 Q HN 0.484 nan 8.270 nan 0.000 0.436 349 Q N 0.263 120.010 119.800 -0.089 0.000 2.124 349 Q HA -0.120 4.222 4.340 0.003 0.000 0.202 349 Q C 2.012 177.938 176.000 -0.124 0.000 0.977 349 Q CA 0.935 56.688 55.803 -0.083 0.000 0.850 349 Q CB 0.019 28.723 28.738 -0.056 0.000 0.901 349 Q HN 0.421 nan 8.270 nan 0.000 0.429 350 I N 0.457 120.896 120.570 -0.219 0.000 2.394 350 I HA -0.229 3.943 4.170 0.003 0.000 0.251 350 I C 1.985 178.028 176.117 -0.122 0.000 1.136 350 I CA 1.022 62.195 61.300 -0.212 0.000 1.425 350 I CB -0.034 37.767 38.000 -0.331 0.000 1.079 350 I HN 0.230 nan 8.210 nan 0.000 0.425 351 E N 0.429 120.568 120.200 -0.102 0.000 2.107 351 E HA -0.263 4.089 4.350 0.003 0.000 0.191 351 E C 2.027 178.603 176.600 -0.040 0.000 0.982 351 E CA 1.021 57.384 56.400 -0.062 0.000 0.809 351 E CB 0.087 29.755 29.700 -0.052 0.000 0.756 351 E HN 0.414 nan 8.360 nan 0.000 0.459 352 E N 0.620 120.797 120.200 -0.039 0.000 2.047 352 E HA -0.175 4.177 4.350 0.003 0.000 0.191 352 E C 2.107 178.714 176.600 0.012 0.000 0.987 352 E CA 0.603 56.995 56.400 -0.014 0.000 0.799 352 E CB -0.054 29.636 29.700 -0.017 0.000 0.752 352 E HN 0.195 nan 8.360 nan 0.000 0.449 353 L N 1.081 122.299 121.223 -0.009 0.000 2.191 353 L HA -0.149 4.193 4.340 0.003 0.000 0.212 353 L C 1.695 178.554 176.870 -0.018 0.000 1.103 353 L CA 1.773 56.611 54.840 -0.004 0.000 0.769 353 L CB -0.457 41.574 42.059 -0.047 0.000 0.908 353 L HN 0.287 nan 8.230 nan 0.000 0.438 354 E N -0.199 119.985 120.200 -0.027 0.000 2.076 354 E HA -0.177 4.175 4.350 0.003 0.000 0.190 354 E C 1.797 178.394 176.600 -0.004 0.000 0.979 354 E CA 1.193 57.575 56.400 -0.029 0.000 0.807 354 E CB -0.027 29.652 29.700 -0.034 0.000 0.761 354 E HN 0.666 nan 8.360 nan 0.000 0.454 355 N N 0.192 118.900 118.700 0.013 0.000 2.069 355 N HA -0.223 4.519 4.740 0.003 0.000 0.191 355 N C 1.993 177.550 175.510 0.078 0.000 1.031 355 N CA 1.058 54.126 53.050 0.029 0.000 0.852 355 N CB -0.278 38.220 38.487 0.019 0.000 1.018 355 N HN 0.258 nan 8.380 nan 0.000 0.423 356 H N 0.926 119.976 119.070 -0.034 0.000 2.387 356 H HA -0.048 4.509 4.556 0.003 0.000 0.299 356 H C 2.214 177.521 175.328 -0.035 0.000 1.099 356 H CA 0.794 56.822 56.048 -0.034 0.000 1.315 356 H CB 0.076 29.816 29.762 -0.037 0.000 1.380 356 H HN 0.178 nan 8.280 nan 0.000 0.513 357 L N 0.149 121.343 121.223 -0.049 0.000 2.093 357 L HA -0.115 4.227 4.340 0.003 0.000 0.208 357 L C 2.889 179.732 176.870 -0.045 0.000 1.085 357 L CA 0.882 55.650 54.840 -0.120 0.000 0.755 357 L CB -0.456 41.536 42.059 -0.111 0.000 0.904 357 L HN 0.399 nan 8.230 nan 0.000 0.435 358 A N -0.967 121.847 122.820 -0.009 0.000 1.969 358 A HA -0.149 4.173 4.320 0.003 0.000 0.218 358 A C 2.261 179.855 177.584 0.016 0.000 1.169 358 A CA 1.928 53.965 52.037 0.001 0.000 0.635 358 A CB -0.603 18.399 19.000 0.003 0.000 0.810 358 A HN 0.339 nan 8.150 nan 0.000 0.445 359 T N 0.013 114.592 114.554 0.042 0.000 2.588 359 T HA -0.182 4.169 4.350 0.003 0.000 0.261 359 T C 2.092 176.819 174.700 0.045 0.000 1.069 359 T CA 1.765 63.896 62.100 0.052 0.000 1.172 359 T CB -0.339 68.582 68.868 0.087 0.000 0.863 359 T HN 0.599 nan 8.240 nan 0.000 0.408 360 Q N 0.523 120.357 119.800 0.057 0.000 2.096 360 Q HA -0.177 4.165 4.340 0.003 0.000 0.208 360 Q C 2.620 178.621 176.000 0.001 0.000 0.993 360 Q CA 1.644 57.458 55.803 0.019 0.000 0.862 360 Q CB -0.410 28.314 28.738 -0.023 0.000 0.915 360 Q HN 0.547 nan 8.270 nan 0.000 0.416 361 A N 1.760 124.576 122.820 -0.006 0.000 1.834 361 A HA -0.270 4.052 4.320 0.003 0.000 0.216 361 A C 1.829 179.432 177.584 0.031 0.000 1.203 361 A CA 1.856 53.899 52.037 0.009 0.000 0.621 361 A CB -0.837 18.162 19.000 -0.002 0.000 0.841 361 A HN 0.347 nan 8.150 nan 0.000 0.446 362 N N 0.377 119.090 118.700 0.022 0.000 2.036 362 N HA -0.206 4.536 4.740 0.003 0.000 0.195 362 N C 1.780 177.307 175.510 0.030 0.000 1.037 362 N CA 1.533 54.597 53.050 0.023 0.000 0.855 362 N CB -0.762 37.735 38.487 0.016 0.000 1.033 362 N HN 0.685 nan 8.380 nan 0.000 0.423 363 N N 0.616 119.334 118.700 0.030 0.000 2.013 363 N HA -0.136 4.605 4.740 0.003 0.000 0.195 363 N C 1.590 177.130 175.510 0.050 0.000 1.051 363 N CA 2.064 55.134 53.050 0.033 0.000 0.851 363 N CB -0.017 38.489 38.487 0.030 0.000 1.044 363 N HN 0.284 nan 8.380 nan 0.000 0.422 364 S N -1.185 114.557 115.700 0.070 0.000 3.128 364 S HA 0.170 4.642 4.470 0.003 0.000 0.171 364 S C -0.428 174.309 174.600 0.228 0.000 0.707 364 S CA -0.020 58.264 58.200 0.140 0.000 0.851 364 S CB -0.001 63.277 63.200 0.130 0.000 0.872 364 S HN 0.685 nan 8.310 nan 0.000 0.724 365 H N 0.346 119.413 119.070 -0.005 0.000 2.961 365 H HA 0.331 4.889 4.556 0.003 0.000 0.278 365 H C -1.127 174.191 175.328 -0.016 0.000 1.338 365 H CA -0.447 55.595 56.048 -0.010 0.000 1.373 365 H CB -0.113 29.643 29.762 -0.009 0.000 1.915 365 H HN 0.753 nan 8.280 nan 0.000 0.500 366 I N 1.304 121.770 120.570 -0.174 0.000 2.440 366 I HA 0.528 4.700 4.170 0.003 0.000 0.294 366 I C 0.433 176.401 176.117 -0.248 0.000 0.995 366 I CA -0.166 60.996 61.300 -0.230 0.000 1.306 366 I CB 1.688 39.611 38.000 -0.128 0.000 1.407 366 I HN 0.774 nan 8.210 nan 0.000 0.501 367 T N 2.448 116.855 114.554 -0.244 0.000 2.881 367 T HA 0.493 4.845 4.350 0.003 0.000 0.278 367 T C -1.868 172.787 174.700 -0.075 0.000 0.982 367 T CA -1.656 60.356 62.100 -0.146 0.000 0.989 367 T CB 1.332 70.123 68.868 -0.129 0.000 1.058 367 T HN 0.514 nan 8.240 nan 0.000 0.529 368 P HA -0.061 nan 4.420 nan 0.000 0.220 368 P C 1.604 178.884 177.300 -0.034 0.000 1.148 368 P CA 0.748 63.833 63.100 -0.025 0.000 0.803 368 P CB 0.081 31.777 31.700 -0.006 0.000 0.782 369 Q N 0.249 120.026 119.800 -0.039 0.000 2.079 369 Q HA -0.163 4.179 4.340 0.003 0.000 0.200 369 Q C 1.523 177.489 176.000 -0.056 0.000 0.974 369 Q CA 1.829 57.609 55.803 -0.038 0.000 0.840 369 Q CB -1.010 27.709 28.738 -0.032 0.000 0.898 369 Q HN 0.106 nan 8.270 nan 0.000 0.430 370 D N 0.134 120.486 120.400 -0.080 0.000 2.097 370 D HA -0.148 4.494 4.640 0.003 0.000 0.197 370 D C 1.811 178.042 176.300 -0.114 0.000 0.984 370 D CA 0.990 54.925 54.000 -0.109 0.000 0.826 370 D CB -0.345 40.370 40.800 -0.142 0.000 0.973 370 D HN 0.279 nan 8.370 nan 0.000 0.460 371 L N 0.359 121.524 121.223 -0.096 0.000 2.127 371 L HA -0.191 4.151 4.340 0.003 0.000 0.211 371 L C 2.290 179.109 176.870 -0.085 0.000 1.089 371 L CA 0.987 55.774 54.840 -0.088 0.000 0.757 371 L CB -0.117 41.906 42.059 -0.061 0.000 0.899 371 L HN 0.007 nan 8.230 nan 0.000 0.434 372 S N -0.784 114.876 115.700 -0.067 0.000 2.345 372 S HA -0.160 4.311 4.470 0.003 0.000 0.219 372 S C 2.024 176.574 174.600 -0.084 0.000 1.031 372 S CA 1.001 59.167 58.200 -0.057 0.000 0.984 372 S CB 0.041 63.224 63.200 -0.028 0.000 0.874 372 S HN 0.273 nan 8.310 nan 0.000 0.451 373 M N 1.683 121.237 119.600 -0.076 0.000 2.073 373 M HA -0.124 4.358 4.480 0.003 0.000 0.258 373 M C 2.484 178.715 176.300 -0.116 0.000 1.070 373 M CA 1.908 57.162 55.300 -0.076 0.000 1.103 373 M CB -2.045 30.520 32.600 -0.057 0.000 1.321 373 M HN 0.438 nan 8.290 nan 0.000 0.405 374 A N 0.060 122.797 122.820 -0.138 0.000 1.869 374 A HA -0.274 4.048 4.320 0.003 0.000 0.218 374 A C 2.314 179.772 177.584 -0.210 0.000 1.203 374 A CA 2.541 54.482 52.037 -0.160 0.000 0.638 374 A CB -0.832 18.072 19.000 -0.161 0.000 0.831 374 A HN 0.460 nan 8.150 nan 0.000 0.450 375 M N -1.541 117.913 119.600 -0.243 0.000 2.082 375 M HA -0.236 4.246 4.480 0.003 0.000 0.258 375 M C 2.319 178.160 176.300 -0.764 0.000 1.069 375 M CA 2.291 57.331 55.300 -0.434 0.000 1.102 375 M CB -0.365 32.059 32.600 -0.295 0.000 1.336 375 M HN 0.524 nan 8.290 nan 0.000 0.404 376 Q N 0.211 119.744 119.800 -0.444 0.000 2.030 376 Q HA -0.228 4.114 4.340 0.003 0.000 0.204 376 Q C 1.977 177.841 176.000 -0.226 0.000 0.986 376 Q CA 2.061 57.678 55.803 -0.310 0.000 0.843 376 Q CB -0.346 28.337 28.738 -0.091 0.000 0.904 376 Q HN 0.489 nan 8.270 nan 0.000 0.420 377 K N -0.474 119.831 120.400 -0.159 0.000 2.209 377 K HA -0.129 4.192 4.320 0.003 0.000 0.204 377 K C 1.748 178.311 176.600 -0.061 0.000 1.048 377 K CA 1.024 57.267 56.287 -0.073 0.000 0.940 377 K CB -0.074 32.395 32.500 -0.052 0.000 0.729 377 K HN 0.221 nan 8.250 nan 0.000 0.451 378 I N 0.866 121.338 120.570 -0.164 0.000 2.142 378 I HA -0.275 3.896 4.170 0.003 0.000 0.240 378 I C 2.119 178.309 176.117 0.122 0.000 1.078 378 I CA 1.488 62.747 61.300 -0.069 0.000 1.343 378 I CB -1.328 36.580 38.000 -0.153 0.000 1.046 378 I HN 0.155 nan 8.210 nan 0.000 0.405 379 Y N 1.236 121.605 120.300 0.115 0.000 2.165 379 Y HA -0.252 4.300 4.550 0.003 0.000 0.286 379 Y C 2.771 178.789 175.900 0.196 0.000 1.155 379 Y CA 1.131 59.327 58.100 0.161 0.000 1.164 379 Y CB -1.445 37.077 38.460 0.104 0.000 0.978 379 Y HN 0.336 nan 8.280 nan 0.000 0.513 380 Q N 0.139 120.091 119.800 0.254 0.000 2.061 380 Q HA -0.198 4.144 4.340 0.003 0.000 0.204 380 Q C 1.848 177.957 176.000 0.182 0.000 0.984 380 Q CA 2.560 58.469 55.803 0.176 0.000 0.846 380 Q CB -0.292 28.507 28.738 0.103 0.000 0.902 380 Q HN 0.470 nan 8.270 nan 0.000 0.421 381 T N 0.942 115.618 114.554 0.204 0.000 2.720 381 T HA -0.163 4.189 4.350 0.003 0.000 0.268 381 T C 1.325 176.262 174.700 0.394 0.000 1.037 381 T CA 1.443 63.699 62.100 0.260 0.000 1.144 381 T CB -0.477 68.519 68.868 0.214 0.000 0.864 381 T HN 0.387 nan 8.240 nan 0.000 0.444 382 F N 1.810 121.939 119.950 0.298 0.000 2.146 382 F HA -0.074 4.455 4.527 0.003 0.000 0.298 382 F C 2.215 178.056 175.800 0.069 0.000 1.096 382 F CA 0.575 58.685 58.000 0.183 0.000 1.275 382 F CB -0.674 38.438 39.000 0.186 0.000 1.008 382 F HN -0.093 nan 8.300 nan 0.000 0.480 383 V N 0.622 120.554 119.914 0.030 0.000 2.392 383 V HA -0.325 3.797 4.120 0.003 0.000 0.249 383 V C 2.731 178.751 176.094 -0.123 0.000 1.059 383 V CA 1.801 64.046 62.300 -0.091 0.000 1.051 383 V CB -1.548 30.311 31.823 0.060 0.000 0.658 383 V HN 0.502 nan 8.190 nan 0.000 0.455 384 A N -0.436 122.363 122.820 -0.035 0.000 1.930 384 A HA -0.148 4.174 4.320 0.003 0.000 0.217 384 A C 2.128 179.661 177.584 -0.085 0.000 1.175 384 A CA 1.858 53.881 52.037 -0.023 0.000 0.627 384 A CB -0.463 18.563 19.000 0.044 0.000 0.815 384 A HN 0.466 nan 8.150 nan 0.000 0.443 385 L N -0.355 120.774 121.223 -0.156 0.000 2.093 385 L HA 0.038 4.380 4.340 0.003 0.000 0.208 385 L C 2.607 179.284 176.870 -0.320 0.000 1.085 385 L CA 1.912 56.599 54.840 -0.255 0.000 0.755 385 L CB -0.601 41.150 42.059 -0.513 0.000 0.904 385 L HN 0.318 nan 8.230 nan 0.000 0.435 386 A N -0.274 122.244 122.820 -0.503 0.000 1.940 386 A HA -0.155 4.166 4.320 0.003 0.000 0.219 386 A C 2.470 179.923 177.584 -0.219 0.000 1.176 386 A CA 1.799 53.557 52.037 -0.465 0.000 0.631 386 A CB -1.142 17.502 19.000 -0.594 0.000 0.814 386 A HN 0.578 nan 8.150 nan 0.000 0.446 387 A N -0.848 121.878 122.820 -0.157 0.000 1.883 387 A HA -0.208 4.114 4.320 0.003 0.000 0.217 387 A C 2.143 179.696 177.584 -0.052 0.000 1.186 387 A CA 1.738 53.729 52.037 -0.078 0.000 0.624 387 A CB -0.493 18.476 19.000 -0.051 0.000 0.822 387 A HN 0.539 nan 8.150 nan 0.000 0.444 388 Q N -0.094 119.675 119.800 -0.051 0.000 2.050 388 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 388 Q C 2.266 178.260 176.000 -0.010 0.000 0.980 388 Q CA 1.361 57.157 55.803 -0.012 0.000 0.840 388 Q CB -0.700 28.044 28.738 0.009 0.000 0.898 388 Q HN 0.712 nan 8.270 nan 0.000 0.424 389 L N 0.790 121.988 121.223 -0.041 0.000 1.990 389 L HA -0.285 4.057 4.340 0.003 0.000 0.213 389 L C 2.712 179.564 176.870 -0.030 0.000 1.072 389 L CA 1.701 56.508 54.840 -0.055 0.000 0.755 389 L CB -0.634 41.365 42.059 -0.101 0.000 0.889 389 L HN 0.246 nan 8.230 nan 0.000 0.432 390 Q N -0.201 119.582 119.800 -0.030 0.000 2.112 390 Q HA -0.227 4.115 4.340 0.003 0.000 0.206 390 Q C 2.337 178.375 176.000 0.064 0.000 0.987 390 Q CA 2.385 58.206 55.803 0.029 0.000 0.858 390 Q CB -0.437 28.300 28.738 -0.001 0.000 0.905 390 Q HN 0.366 nan 8.270 nan 0.000 0.420 391 S N -0.904 114.811 115.700 0.025 0.000 2.348 391 S HA -0.075 4.396 4.470 0.003 0.000 0.221 391 S C 1.871 176.479 174.600 0.014 0.000 1.033 391 S CA 1.292 59.506 58.200 0.023 0.000 1.010 391 S CB -0.375 62.836 63.200 0.017 0.000 0.891 391 S HN 0.515 nan 8.310 nan 0.000 0.442 392 I N 0.883 121.449 120.570 -0.006 0.000 2.335 392 I HA -0.180 3.991 4.170 0.003 0.000 0.251 392 I C 2.456 178.556 176.117 -0.030 0.000 1.129 392 I CA 1.741 63.010 61.300 -0.051 0.000 1.402 392 I CB -0.486 37.447 38.000 -0.111 0.000 1.069 392 I HN 0.471 nan 8.210 nan 0.000 0.424 393 H N 1.204 120.229 119.070 -0.075 0.000 2.389 393 H HA -0.138 4.420 4.556 0.003 0.000 0.299 393 H C 2.041 177.359 175.328 -0.016 0.000 1.081 393 H CA 1.854 57.870 56.048 -0.054 0.000 1.345 393 H CB 0.057 29.787 29.762 -0.055 0.000 1.393 393 H HN 0.331 nan 8.280 nan 0.000 0.520 394 E N -0.236 119.864 120.200 -0.167 0.000 2.047 394 E HA -0.144 4.208 4.350 0.003 0.000 0.191 394 E C 2.026 178.566 176.600 -0.100 0.000 0.987 394 E CA 0.900 57.198 56.400 -0.170 0.000 0.799 394 E CB 0.049 29.729 29.700 -0.033 0.000 0.752 394 E HN 0.513 nan 8.360 nan 0.000 0.449 395 N N 0.711 119.397 118.700 -0.024 0.000 2.069 395 N HA -0.149 4.593 4.740 0.003 0.000 0.191 395 N C 2.156 177.687 175.510 0.035 0.000 1.031 395 N CA 1.800 54.887 53.050 0.062 0.000 0.852 395 N CB -0.430 38.098 38.487 0.068 0.000 1.018 395 N HN 0.187 nan 8.380 nan 0.000 0.423 396 V N -0.596 119.300 119.914 -0.030 0.000 2.809 396 V HA -0.022 4.100 4.120 0.003 0.000 0.256 396 V C 2.211 178.276 176.094 -0.048 0.000 1.080 396 V CA 1.303 63.604 62.300 0.001 0.000 1.102 396 V CB -0.546 31.307 31.823 0.050 0.000 0.705 396 V HN 0.151 nan 8.190 nan 0.000 0.475 397 K N 0.382 120.695 120.400 -0.146 0.000 2.057 397 K HA -0.084 4.238 4.320 0.003 0.000 0.206 397 K C 2.086 178.658 176.600 -0.047 0.000 1.050 397 K CA 1.758 57.948 56.287 -0.162 0.000 0.935 397 K CB -0.182 32.129 32.500 -0.316 0.000 0.715 397 K HN 0.436 nan 8.250 nan 0.000 0.439 398 V N 1.702 121.608 119.914 -0.014 0.000 2.237 398 V HA -0.279 3.843 4.120 0.003 0.000 0.245 398 V C 2.379 178.516 176.094 0.071 0.000 1.046 398 V CA 1.479 63.802 62.300 0.038 0.000 1.007 398 V CB -0.455 31.410 31.823 0.069 0.000 0.638 398 V HN 0.297 nan 8.190 nan 0.000 0.445 399 L N 0.104 121.384 121.223 0.095 0.000 2.034 399 L HA -0.278 4.064 4.340 0.003 0.000 0.217 399 L C 2.420 179.341 176.870 0.084 0.000 1.077 399 L CA 2.316 57.217 54.840 0.102 0.000 0.769 399 L CB -0.919 41.188 42.059 0.078 0.000 0.890 399 L HN 0.366 nan 8.230 nan 0.000 0.435 400 K N -0.914 119.518 120.400 0.053 0.000 2.167 400 K HA -0.108 4.214 4.320 0.003 0.000 0.203 400 K C 1.878 178.563 176.600 0.142 0.000 1.052 400 K CA 0.859 57.201 56.287 0.093 0.000 0.956 400 K CB 0.087 32.613 32.500 0.043 0.000 0.735 400 K HN 0.411 nan 8.250 nan 0.000 0.451 401 E N 0.364 120.616 120.200 0.086 0.000 2.051 401 E HA -0.250 4.102 4.350 0.003 0.000 0.192 401 E C 2.109 178.758 176.600 0.082 0.000 0.991 401 E CA 1.103 57.542 56.400 0.065 0.000 0.799 401 E CB -0.035 29.685 29.700 0.033 0.000 0.748 401 E HN 0.252 nan 8.360 nan 0.000 0.449 402 Q N 0.437 120.304 119.800 0.111 0.000 2.062 402 Q HA -0.255 4.086 4.340 0.003 0.000 0.209 402 Q C 1.971 178.118 176.000 0.246 0.000 0.996 402 Q CA 1.895 57.790 55.803 0.154 0.000 0.859 402 Q CB -0.569 28.288 28.738 0.197 0.000 0.920 402 Q HN 0.381 nan 8.270 nan 0.000 0.415 403 Y N 0.421 120.800 120.300 0.132 0.000 2.040 403 Y HA -0.296 4.256 4.550 0.003 0.000 0.275 403 Y C 1.703 177.681 175.900 0.129 0.000 1.171 403 Y CA 2.157 60.333 58.100 0.126 0.000 1.123 403 Y CB -0.628 37.851 38.460 0.032 0.000 0.963 403 Y HN 0.189 nan 8.280 nan 0.000 0.493 404 L N -0.655 120.491 121.223 -0.128 0.000 2.127 404 L HA -0.267 4.075 4.340 0.003 0.000 0.211 404 L C 2.521 179.297 176.870 -0.157 0.000 1.089 404 L CA 1.379 56.072 54.840 -0.246 0.000 0.757 404 L CB -0.812 41.207 42.059 -0.067 0.000 0.899 404 L HN 0.218 nan 8.230 nan 0.000 0.434 405 S N -0.902 114.745 115.700 -0.088 0.000 2.354 405 S HA -0.208 4.264 4.470 0.003 0.000 0.219 405 S C 1.889 176.416 174.600 -0.122 0.000 1.035 405 S CA 1.403 59.524 58.200 -0.132 0.000 1.037 405 S CB -0.445 62.628 63.200 -0.211 0.000 0.956 405 S HN 0.289 nan 8.310 nan 0.000 0.428 406 Y N 1.580 121.866 120.300 -0.024 0.000 2.114 406 Y HA -0.160 4.391 4.550 0.002 0.000 0.282 406 Y C 2.680 178.599 175.900 0.033 0.000 1.165 406 Y CA 1.601 59.735 58.100 0.056 0.000 1.148 406 Y CB -0.448 38.012 38.460 0.001 0.000 0.972 406 Y HN 0.128 nan 8.280 nan 0.000 0.504 407 R N 0.837 121.303 120.500 -0.057 0.000 2.103 407 R HA -0.256 4.086 4.340 0.003 0.000 0.242 407 R C 2.323 178.607 176.300 -0.025 0.000 1.142 407 R CA 2.081 58.086 56.100 -0.159 0.000 0.960 407 R CB -0.250 29.741 30.300 -0.514 0.000 0.858 407 R HN 0.337 nan 8.270 nan 0.000 0.439 408 K N 0.325 120.698 120.400 -0.044 0.000 2.002 408 K HA -0.182 4.140 4.320 0.003 0.000 0.209 408 K C 2.207 178.809 176.600 0.004 0.000 1.048 408 K CA 1.802 58.072 56.287 -0.027 0.000 0.930 408 K CB -0.214 32.256 32.500 -0.050 0.000 0.714 408 K HN 0.162 nan 8.250 nan 0.000 0.438 409 M N -0.253 119.359 119.600 0.020 0.000 2.195 409 M HA -0.172 4.310 4.480 0.003 0.000 0.260 409 M C 0.748 176.983 176.300 -0.109 0.000 1.066 409 M CA 1.737 57.014 55.300 -0.039 0.000 1.089 409 M CB 0.058 32.645 32.600 -0.022 0.000 1.377 409 M HN 0.129 nan 8.290 nan 0.000 0.411 410 F N -0.248 119.703 119.950 0.001 0.000 2.695 410 F HA 0.406 4.933 4.527 0.001 0.000 0.303 410 F C 0.142 175.939 175.800 -0.004 0.000 1.091 410 F CA 0.023 58.029 58.000 0.009 0.000 1.300 410 F CB 0.339 39.357 39.000 0.030 0.000 1.071 410 F HN 0.010 nan 8.300 nan 0.000 0.578 411 L N 0.000 121.289 121.223 0.110 0.000 2.949 411 L HA 0.000 4.342 4.340 0.003 0.000 0.249 411 L CA 0.000 54.875 54.840 0.059 0.000 0.813 411 L CB 0.000 42.094 42.059 0.058 0.000 0.961 411 L HN 0.000 nan 8.230 nan 0.000 0.502