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 2x7z_1_A DATA FIRST_RESID 309 DATA SEQUENCE GSKPVSEKIM EIKLIKGPKG LGFSIAGGVG NQHWPGDNSI YVTKIIEGGA DATA SEQUENCE AHKDGKLQIG DKLLAVNNVA LEEVTHEEAV TALKNTSDFV YLKVAKPTS 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 309 G HA2 0.000 nan 3.960 nan 0.000 0.244 309 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 309 G C 0.000 174.899 174.900 -0.002 0.000 0.946 309 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 310 S N -0.773 114.926 115.700 -0.002 0.000 2.526 310 S HA 0.828 5.302 4.470 0.007 0.000 0.293 310 S C -0.606 173.992 174.600 -0.002 0.000 1.092 310 S CA -0.606 57.593 58.200 -0.002 0.000 0.980 310 S CB 1.231 64.430 63.200 -0.001 0.000 1.048 310 S HN 1.033 nan 8.310 nan 0.000 0.483 311 K N 3.342 123.741 120.400 -0.001 0.000 2.546 311 K HA 0.572 4.896 4.320 0.007 0.000 0.264 311 K C -3.110 173.491 176.600 0.001 0.000 0.937 311 K CA -1.594 54.693 56.287 -0.001 0.000 0.833 311 K CB 1.014 33.513 32.500 -0.002 0.000 1.378 311 K HN 0.416 nan 8.250 nan 0.000 0.432 312 P HA 0.037 nan 4.420 nan 0.000 0.271 312 P C 0.682 177.985 177.300 0.005 0.000 1.220 312 P CA -0.578 62.524 63.100 0.005 0.000 0.768 312 P CB 1.143 32.847 31.700 0.007 0.000 0.848 313 V N 0.267 120.184 119.914 0.005 0.000 3.431 313 V HA 0.172 4.297 4.120 0.007 0.000 0.253 313 V C 0.585 176.683 176.094 0.008 0.000 1.184 313 V CA 0.863 63.166 62.300 0.006 0.000 1.104 313 V CB -0.581 31.245 31.823 0.004 0.000 0.799 313 V HN 0.675 nan 8.190 nan 0.000 0.462 314 S N -0.634 115.070 115.700 0.007 0.000 2.570 314 S HA 0.687 5.161 4.470 0.007 0.000 0.270 314 S C -1.199 173.406 174.600 0.008 0.000 1.149 314 S CA -0.799 57.406 58.200 0.008 0.000 0.837 314 S CB 2.121 65.323 63.200 0.004 0.000 1.124 314 S HN 0.312 nan 8.310 nan 0.000 0.465 315 E N 1.095 121.301 120.200 0.010 0.000 2.318 315 E HA 0.392 4.746 4.350 0.007 0.000 0.265 315 E C -0.328 176.276 176.600 0.007 0.000 1.069 315 E CA -0.760 55.647 56.400 0.012 0.000 0.893 315 E CB 0.600 30.310 29.700 0.016 0.000 1.076 315 E HN 0.604 nan 8.360 nan 0.000 0.414 316 K N 1.818 122.223 120.400 0.008 0.000 2.448 316 K HA 0.110 4.435 4.320 0.007 0.000 0.278 316 K C -0.740 175.862 176.600 0.003 0.000 1.009 316 K CA 0.147 56.437 56.287 0.005 0.000 0.995 316 K CB 0.278 32.781 32.500 0.006 0.000 0.917 316 K HN 0.455 nan 8.250 nan 0.000 0.481 317 I N 5.555 126.125 120.570 0.001 0.000 2.406 317 I HA 0.236 4.410 4.170 0.007 0.000 0.290 317 I C -0.455 175.662 176.117 0.001 0.000 0.999 317 I CA -0.917 60.382 61.300 -0.002 0.000 1.124 317 I CB 1.701 39.699 38.000 -0.005 0.000 1.289 317 I HN 0.508 nan 8.210 nan 0.000 0.441 318 M N 5.383 124.983 119.600 0.001 0.000 2.404 318 M HA 0.379 4.863 4.480 0.007 0.000 0.338 318 M C -0.288 176.021 176.300 0.014 0.000 1.150 318 M CA -0.472 54.831 55.300 0.005 0.000 1.016 318 M CB 1.651 34.250 32.600 -0.001 0.000 1.672 318 M HN 0.501 nan 8.290 nan 0.000 0.448 319 E N 3.253 123.472 120.200 0.031 0.000 2.133 319 E HA 0.514 4.868 4.350 0.007 0.000 0.274 319 E C -1.490 175.144 176.600 0.057 0.000 0.930 319 E CA -0.350 56.087 56.400 0.063 0.000 0.770 319 E CB 1.089 30.848 29.700 0.097 0.000 1.104 319 E HN 0.642 nan 8.360 nan 0.000 0.403 320 I N 4.695 125.296 120.570 0.051 0.000 2.339 320 I HA 0.277 4.451 4.170 0.007 0.000 0.290 320 I C -0.108 176.023 176.117 0.024 0.000 0.994 320 I CA -0.700 60.613 61.300 0.021 0.000 1.191 320 I CB 1.461 39.453 38.000 -0.013 0.000 1.343 320 I HN 0.301 nan 8.210 nan 0.000 0.458 321 K N 7.385 127.779 120.400 -0.010 0.000 2.240 321 K HA 0.684 5.009 4.320 0.007 0.000 0.271 321 K C -1.099 175.483 176.600 -0.030 0.000 1.018 321 K CA -0.477 55.763 56.287 -0.077 0.000 0.874 321 K CB 1.724 34.137 32.500 -0.146 0.000 1.098 321 K HN 0.469 nan 8.250 nan 0.000 0.458 322 L N 4.223 125.441 121.223 -0.008 0.000 2.370 322 L HA 0.561 4.906 4.340 0.007 0.000 0.266 322 L C -0.506 176.395 176.870 0.052 0.000 1.002 322 L CA -1.111 53.748 54.840 0.031 0.000 0.818 322 L CB 1.907 44.000 42.059 0.056 0.000 1.325 322 L HN 0.479 nan 8.230 nan 0.000 0.418 323 I N 2.328 122.918 120.570 0.033 0.000 2.321 323 I HA 0.257 4.431 4.170 0.007 0.000 0.291 323 I C 0.050 176.133 176.117 -0.057 0.000 0.998 323 I CA -0.387 60.889 61.300 -0.039 0.000 1.227 323 I CB 1.477 39.441 38.000 -0.059 0.000 1.368 323 I HN 0.471 nan 8.210 nan 0.000 0.466 324 K N 5.394 125.738 120.400 -0.092 0.000 2.276 324 K HA 0.506 4.830 4.320 0.007 0.000 0.285 324 K C 0.142 176.690 176.600 -0.086 0.000 1.062 324 K CA -0.257 55.994 56.287 -0.060 0.000 0.918 324 K CB 0.962 33.430 32.500 -0.054 0.000 1.055 324 K HN 0.806 nan 8.250 nan 0.000 0.477 325 G N 3.558 112.326 108.800 -0.053 0.000 2.642 325 G HA2 0.254 4.219 3.960 0.007 0.000 0.291 325 G HA3 0.254 4.219 3.960 0.007 0.000 0.291 325 G C -1.828 173.047 174.900 -0.042 0.000 1.345 325 G CA -1.242 43.826 45.100 -0.053 0.000 1.043 325 G HN 0.483 nan 8.290 nan 0.000 0.528 326 P HA -0.013 nan 4.420 nan 0.000 0.219 326 P C 1.497 178.783 177.300 -0.023 0.000 1.146 326 P CA 1.088 64.170 63.100 -0.030 0.000 0.808 326 P CB 0.217 31.902 31.700 -0.025 0.000 0.779 327 K N -1.216 119.175 120.400 -0.015 0.000 2.439 327 K HA 0.190 4.514 4.320 0.007 0.000 0.197 327 K C 1.104 177.697 176.600 -0.012 0.000 1.041 327 K CA 0.509 56.791 56.287 -0.008 0.000 0.970 327 K CB -0.362 32.142 32.500 0.007 0.000 0.773 327 K HN 0.193 nan 8.250 nan 0.000 0.479 328 G N 0.724 109.513 108.800 -0.018 0.000 2.728 328 G HA2 -0.279 3.686 3.960 0.007 0.000 0.294 328 G HA3 -0.279 3.686 3.960 0.007 0.000 0.294 328 G C 0.352 175.250 174.900 -0.002 0.000 1.342 328 G CA -0.556 44.528 45.100 -0.028 0.000 0.866 328 G HN 0.090 nan 8.290 nan 0.000 0.534 329 L N 1.308 122.524 121.223 -0.013 0.000 2.131 329 L HA 0.195 4.539 4.340 0.007 0.000 0.210 329 L C 2.431 179.381 176.870 0.134 0.000 1.092 329 L CA 1.449 56.330 54.840 0.069 0.000 0.759 329 L CB -0.735 41.347 42.059 0.038 0.000 0.903 329 L HN 2.295 nan 8.230 nan 0.000 0.435 330 G N 0.894 109.703 108.800 0.015 0.000 2.333 330 G HA2 -0.302 3.662 3.960 0.007 0.000 0.296 330 G HA3 -0.302 3.662 3.960 0.007 0.000 0.296 330 G C -0.221 174.789 174.900 0.184 0.000 1.059 330 G CA 0.462 45.597 45.100 0.059 0.000 1.050 330 G HN 0.424 nan 8.290 nan 0.000 0.508 331 F N -1.562 118.399 119.950 0.017 0.000 2.645 331 F HA 0.870 5.406 4.527 0.016 0.000 0.310 331 F C -0.230 175.579 175.800 0.016 0.000 1.102 331 F CA -1.363 56.649 58.000 0.019 0.000 0.952 331 F CB 1.022 40.039 39.000 0.027 0.000 1.326 331 F HN 0.112 nan 8.300 nan 0.000 0.456 332 S N 1.948 117.770 115.700 0.203 0.000 2.593 332 S HA 0.849 5.323 4.470 0.007 0.000 0.297 332 S C -0.536 174.193 174.600 0.215 0.000 1.112 332 S CA -0.682 57.580 58.200 0.103 0.000 1.043 332 S CB 1.568 64.815 63.200 0.078 0.000 1.054 332 S HN 0.746 nan 8.310 nan 0.000 0.516 333 I N -0.880 119.783 120.570 0.155 0.000 2.892 333 I HA 1.020 5.194 4.170 0.007 0.000 0.306 333 I C -0.508 175.738 176.117 0.214 0.000 1.078 333 I CA -1.229 60.184 61.300 0.188 0.000 1.032 333 I CB 1.940 40.039 38.000 0.166 0.000 1.229 333 I HN 0.652 nan 8.210 nan 0.000 0.435 334 A N 2.293 125.201 122.820 0.148 0.000 2.532 334 A HA 1.038 5.362 4.320 0.007 0.000 0.290 334 A C -0.030 177.659 177.584 0.175 0.000 1.143 334 A CA -0.330 51.786 52.037 0.132 0.000 0.728 334 A CB 1.030 20.018 19.000 -0.019 0.000 1.317 334 A HN 2.153 nan 8.150 nan 0.000 0.414 335 G N -1.294 107.626 108.800 0.201 0.000 2.549 335 G HA2 0.624 4.589 3.960 0.007 0.000 0.404 335 G HA3 0.624 4.589 3.960 0.007 0.000 0.404 335 G C 0.814 175.875 174.900 0.267 0.000 1.292 335 G CA 0.553 45.799 45.100 0.244 0.000 0.935 335 G HN 3.118 nan 8.290 nan 0.000 0.512 336 G N -2.800 106.110 108.800 0.182 0.000 2.570 336 G HA2 0.385 4.349 3.960 0.007 0.000 0.686 336 G HA3 0.385 4.349 3.960 0.007 0.000 0.686 336 G C -0.182 174.787 174.900 0.115 0.000 1.257 336 G CA 0.243 45.426 45.100 0.138 0.000 0.846 336 G HN 2.007 nan 8.290 nan 0.000 0.627 337 V N 1.600 121.565 119.914 0.085 0.000 2.557 337 V HA 0.365 4.489 4.120 0.007 0.000 0.301 337 V C 1.992 178.128 176.094 0.069 0.000 1.026 337 V CA 2.192 64.533 62.300 0.069 0.000 1.137 337 V CB 0.376 32.229 31.823 0.051 0.000 0.917 337 V HN 2.826 nan 8.190 nan 0.000 0.484 338 G N 4.418 113.252 108.800 0.057 0.000 2.179 338 G HA2 -0.291 3.673 3.960 0.007 0.000 0.260 338 G HA3 -0.291 3.673 3.960 0.007 0.000 0.260 338 G C 0.265 175.184 174.900 0.033 0.000 0.977 338 G CA 0.414 45.540 45.100 0.043 0.000 0.641 338 G HN 0.953 nan 8.290 nan 0.000 0.533 339 N N 0.009 118.735 118.700 0.044 0.000 2.595 339 N HA 0.178 4.922 4.740 0.007 0.000 0.291 339 N C 0.233 175.766 175.510 0.038 0.000 1.706 339 N CA -0.141 52.908 53.050 -0.002 0.000 0.867 339 N CB 0.292 38.728 38.487 -0.085 0.000 1.414 339 N HN 0.495 nan 8.380 nan 0.000 0.492 340 Q N 0.103 119.938 119.800 0.059 0.000 2.283 340 Q HA -0.088 4.256 4.340 0.007 0.000 0.301 340 Q C 0.381 176.423 176.000 0.071 0.000 1.063 340 Q CA 0.525 56.390 55.803 0.104 0.000 0.952 340 Q CB 0.756 29.554 28.738 0.099 0.000 1.166 340 Q HN 0.496 nan 8.270 nan 0.000 0.381 341 H N 2.279 121.346 119.070 -0.005 0.000 2.482 341 H HA 0.058 4.617 4.556 0.006 0.000 0.286 341 H C -0.785 174.197 175.328 -0.577 0.000 1.017 341 H CA 0.838 56.729 56.048 -0.262 0.000 1.322 341 H CB 0.482 30.160 29.762 -0.140 0.000 1.426 341 H HN 0.508 nan 8.280 nan 0.000 0.546 342 W N -0.638 120.668 121.300 0.011 0.000 3.031 342 W HA 0.394 5.057 4.660 0.005 0.000 0.337 342 W C -2.366 174.160 176.519 0.011 0.000 1.187 342 W CA -2.861 54.450 57.345 -0.056 0.000 1.166 342 W CB 0.934 30.363 29.460 -0.053 0.000 1.437 342 W HN -0.122 nan 8.180 nan 0.000 0.551 343 P HA 0.100 nan 4.420 nan 0.000 0.262 343 P C 0.670 178.062 177.300 0.153 0.000 1.182 343 P CA 1.679 64.874 63.100 0.159 0.000 0.761 343 P CB 0.312 32.085 31.700 0.122 0.000 0.795 344 G N 1.759 110.631 108.800 0.120 0.000 2.155 344 G HA2 -0.224 3.741 3.960 0.007 0.000 0.257 344 G HA3 -0.224 3.741 3.960 0.007 0.000 0.257 344 G C -0.116 174.866 174.900 0.136 0.000 0.983 344 G CA 0.116 45.280 45.100 0.106 0.000 0.676 344 G HN 0.659 nan 8.290 nan 0.000 0.528 345 D N -0.235 120.280 120.400 0.191 0.000 2.481 345 D HA 0.414 5.059 4.640 0.007 0.000 0.246 345 D C 0.793 177.232 176.300 0.232 0.000 1.109 345 D CA -0.831 53.318 54.000 0.247 0.000 0.845 345 D CB 0.360 41.402 40.800 0.403 0.000 1.160 345 D HN -0.022 nan 8.370 nan 0.000 0.534 346 N N 1.553 120.353 118.700 0.166 0.000 2.280 346 N HA 0.029 4.773 4.740 0.007 0.000 0.192 346 N C -0.061 175.508 175.510 0.098 0.000 1.109 346 N CA -0.096 53.031 53.050 0.127 0.000 0.855 346 N CB 0.504 39.039 38.487 0.081 0.000 0.974 346 N HN 0.232 nan 8.380 nan 0.000 0.482 347 S N 1.269 117.021 115.700 0.087 0.000 2.579 347 S HA 0.183 4.657 4.470 0.007 0.000 0.275 347 S C 0.595 175.090 174.600 -0.174 0.000 1.345 347 S CA -0.219 57.906 58.200 -0.124 0.000 1.031 347 S CB 0.997 63.969 63.200 -0.380 0.000 0.892 347 S HN 0.063 nan 8.310 nan 0.000 0.529 348 I N 2.789 123.219 120.570 -0.232 0.000 2.371 348 I HA 0.267 4.441 4.170 0.007 0.000 0.290 348 I C -0.489 175.415 176.117 -0.354 0.000 1.028 348 I CA -0.090 61.118 61.300 -0.152 0.000 1.345 348 I CB -0.273 37.689 38.000 -0.064 0.000 1.407 348 I HN 0.555 nan 8.210 nan 0.000 0.501 349 Y N 4.160 124.424 120.300 -0.060 0.000 2.468 349 Y HA 0.416 4.967 4.550 0.001 0.000 0.342 349 Y C 0.246 176.106 175.900 -0.067 0.000 1.021 349 Y CA -0.934 57.107 58.100 -0.099 0.000 1.079 349 Y CB 1.833 40.126 38.460 -0.279 0.000 1.226 349 Y HN 0.184 nan 8.280 nan 0.000 0.460 350 V N 2.180 122.179 119.914 0.143 0.000 2.455 350 V HA 0.099 4.223 4.120 0.007 0.000 0.273 350 V C 0.675 176.833 176.094 0.107 0.000 1.045 350 V CA 0.539 62.909 62.300 0.117 0.000 0.976 350 V CB 0.733 32.545 31.823 -0.018 0.000 0.993 350 V HN 1.076 nan 8.190 nan 0.000 0.475 351 T N 1.325 115.948 114.554 0.115 0.000 2.969 351 T HA 0.322 4.676 4.350 0.007 0.000 0.250 351 T C 0.384 175.134 174.700 0.083 0.000 1.021 351 T CA -0.083 62.062 62.100 0.075 0.000 1.003 351 T CB 0.298 69.194 68.868 0.047 0.000 1.040 351 T HN 0.549 nan 8.240 nan 0.000 0.492 352 K N 0.833 121.300 120.400 0.111 0.000 2.523 352 K HA 0.600 4.924 4.320 0.007 0.000 0.257 352 K C -1.773 174.909 176.600 0.136 0.000 0.932 352 K CA -0.875 55.469 56.287 0.094 0.000 0.812 352 K CB 2.404 34.947 32.500 0.072 0.000 1.326 352 K HN -0.007 nan 8.250 nan 0.000 0.433 353 I N 3.447 124.075 120.570 0.097 0.000 2.418 353 I HA 0.342 4.516 4.170 0.007 0.000 0.287 353 I C -0.413 175.729 176.117 0.042 0.000 1.008 353 I CA -0.812 60.559 61.300 0.119 0.000 1.104 353 I CB 1.319 39.384 38.000 0.109 0.000 1.264 353 I HN 0.555 nan 8.210 nan 0.000 0.438 354 I N 5.031 125.634 120.570 0.056 0.000 2.342 354 I HA 0.122 4.297 4.170 0.007 0.000 0.291 354 I C 1.033 177.091 176.117 -0.099 0.000 1.010 354 I CA -0.202 61.086 61.300 -0.020 0.000 1.308 354 I CB 0.558 38.563 38.000 0.009 0.000 1.400 354 I HN 0.523 nan 8.210 nan 0.000 0.488 355 E N 5.437 125.488 120.200 -0.248 0.000 2.558 355 E HA 0.064 4.418 4.350 0.007 0.000 0.255 355 E C 1.131 177.706 176.600 -0.041 0.000 0.968 355 E CA 1.056 57.204 56.400 -0.420 0.000 0.939 355 E CB 0.255 29.786 29.700 -0.281 0.000 0.921 355 E HN 0.919 nan 8.360 nan 0.000 0.477 356 G N 2.926 111.874 108.800 0.248 0.000 2.241 356 G HA2 -0.259 3.705 3.960 0.007 0.000 0.244 356 G HA3 -0.259 3.705 3.960 0.007 0.000 0.244 356 G C 0.551 175.536 174.900 0.142 0.000 0.998 356 G CA 0.048 45.262 45.100 0.191 0.000 0.621 356 G HN 0.886 nan 8.290 nan 0.000 0.519 357 G N -0.382 108.504 108.800 0.142 0.000 2.634 357 G HA2 0.617 4.581 3.960 0.007 0.000 0.255 357 G HA3 0.617 4.581 3.960 0.007 0.000 0.255 357 G C 1.360 176.333 174.900 0.122 0.000 1.205 357 G CA 0.963 46.129 45.100 0.110 0.000 0.884 357 G HN 1.298 nan 8.290 nan 0.000 0.549 358 A N 0.527 123.403 122.820 0.093 0.000 1.908 358 A HA 0.077 4.401 4.320 0.007 0.000 0.218 358 A C 2.761 180.402 177.584 0.095 0.000 1.181 358 A CA 2.658 54.741 52.037 0.077 0.000 0.627 358 A CB -0.858 18.179 19.000 0.062 0.000 0.818 358 A HN 1.314 nan 8.150 nan 0.000 0.445 359 A N -1.223 121.690 122.820 0.156 0.000 1.877 359 A HA -0.221 4.103 4.320 0.007 0.000 0.216 359 A C 2.154 179.805 177.584 0.111 0.000 1.186 359 A CA 1.771 53.887 52.037 0.131 0.000 0.620 359 A CB -1.002 18.112 19.000 0.189 0.000 0.822 359 A HN 0.803 nan 8.150 nan 0.000 0.443 360 H N -0.075 119.029 119.070 0.056 0.000 2.321 360 H HA -0.073 4.487 4.556 0.006 0.000 0.300 360 H C 1.907 177.250 175.328 0.024 0.000 1.087 360 H CA 1.830 57.900 56.048 0.037 0.000 1.319 360 H CB -0.089 29.698 29.762 0.041 0.000 1.379 360 H HN 0.435 nan 8.280 nan 0.000 0.501 361 K N 0.017 120.345 120.400 -0.120 0.000 2.103 361 K HA -0.181 4.143 4.320 0.007 0.000 0.207 361 K C 1.967 178.493 176.600 -0.124 0.000 1.048 361 K CA 1.798 57.983 56.287 -0.169 0.000 0.930 361 K CB -0.156 32.316 32.500 -0.048 0.000 0.716 361 K HN 0.404 nan 8.250 nan 0.000 0.444 362 D N -1.107 119.257 120.400 -0.060 0.000 2.183 362 D HA -0.090 4.555 4.640 0.007 0.000 0.203 362 D C 1.184 177.452 176.300 -0.055 0.000 0.969 362 D CA 1.593 55.568 54.000 -0.042 0.000 0.842 362 D CB 0.180 40.972 40.800 -0.014 0.000 0.957 362 D HN 0.309 nan 8.370 nan 0.000 0.484 363 G N -0.096 108.665 108.800 -0.064 0.000 2.205 363 G HA2 -0.305 3.659 3.960 0.007 0.000 0.261 363 G HA3 -0.305 3.659 3.960 0.007 0.000 0.261 363 G C 1.346 176.231 174.900 -0.025 0.000 0.980 363 G CA 0.703 45.769 45.100 -0.056 0.000 0.632 363 G HN 0.285 nan 8.290 nan 0.000 0.533 364 K N -0.712 119.673 120.400 -0.026 0.000 2.211 364 K HA 0.308 4.632 4.320 0.007 0.000 0.201 364 K C 1.289 177.868 176.600 -0.035 0.000 1.052 364 K CA 0.083 56.356 56.287 -0.025 0.000 0.973 364 K CB -0.121 32.365 32.500 -0.023 0.000 0.766 364 K HN 0.480 nan 8.250 nan 0.000 0.466 365 L N 2.363 123.551 121.223 -0.058 0.000 2.426 365 L HA 0.035 4.379 4.340 0.007 0.000 0.271 365 L C -0.346 176.490 176.870 -0.057 0.000 1.169 365 L CA 0.562 55.340 54.840 -0.104 0.000 0.836 365 L CB 0.593 42.521 42.059 -0.218 0.000 1.112 365 L HN 0.052 nan 8.230 nan 0.000 0.465 366 Q N 4.172 123.942 119.800 -0.049 0.000 2.397 366 Q HA 0.424 4.768 4.340 0.007 0.000 0.275 366 Q C -0.750 175.255 176.000 0.009 0.000 1.090 366 Q CA -0.856 54.945 55.803 -0.003 0.000 0.809 366 Q CB 2.203 30.950 28.738 0.014 0.000 1.362 366 Q HN 0.606 nan 8.270 nan 0.000 0.431 367 I N 1.022 121.613 120.570 0.035 0.000 2.775 367 I HA 0.012 4.186 4.170 0.007 0.000 0.290 367 I C 1.368 177.533 176.117 0.079 0.000 1.203 367 I CA 1.851 63.186 61.300 0.057 0.000 1.433 367 I CB 0.174 38.210 38.000 0.061 0.000 1.354 367 I HN 1.004 nan 8.210 nan 0.000 0.579 368 G N 3.708 112.576 108.800 0.114 0.000 2.213 368 G HA2 -0.224 3.740 3.960 0.007 0.000 0.236 368 G HA3 -0.224 3.740 3.960 0.007 0.000 0.236 368 G C 0.075 175.123 174.900 0.247 0.000 0.991 368 G CA -0.305 44.898 45.100 0.172 0.000 0.629 368 G HN 0.584 nan 8.290 nan 0.000 0.517 369 D N 0.856 121.344 120.400 0.146 0.000 2.423 369 D HA 0.397 5.041 4.640 0.007 0.000 0.238 369 D C 0.578 176.936 176.300 0.097 0.000 1.142 369 D CA 0.411 54.468 54.000 0.095 0.000 0.884 369 D CB 0.906 41.702 40.800 -0.006 0.000 1.199 369 D HN 0.472 nan 8.370 nan 0.000 0.438 370 K N 2.180 122.582 120.400 0.003 0.000 2.234 370 K HA 0.307 4.631 4.320 0.007 0.000 0.277 370 K C -0.987 175.524 176.600 -0.148 0.000 1.038 370 K CA -0.770 55.395 56.287 -0.205 0.000 0.888 370 K CB 0.671 33.024 32.500 -0.244 0.000 1.091 370 K HN 0.197 nan 8.250 nan 0.000 0.467 371 L N 6.716 127.846 121.223 -0.155 0.000 2.261 371 L HA 0.219 4.563 4.340 0.007 0.000 0.289 371 L C 0.079 176.903 176.870 -0.076 0.000 1.059 371 L CA 0.178 54.969 54.840 -0.082 0.000 0.816 371 L CB 0.759 42.807 42.059 -0.019 0.000 1.191 371 L HN 0.855 nan 8.230 nan 0.000 0.431 372 L N 4.784 125.976 121.223 -0.053 0.000 2.354 372 L HA 0.498 4.842 4.340 0.007 0.000 0.212 372 L C 0.635 177.493 176.870 -0.020 0.000 1.091 372 L CA 0.442 55.256 54.840 -0.043 0.000 0.828 372 L CB -0.182 41.855 42.059 -0.037 0.000 0.973 372 L HN 0.763 nan 8.230 nan 0.000 0.461 373 A N -0.348 122.471 122.820 -0.002 0.000 2.594 373 A HA 0.575 4.899 4.320 0.007 0.000 0.296 373 A C -1.650 175.961 177.584 0.045 0.000 1.061 373 A CA -0.365 51.679 52.037 0.013 0.000 0.689 373 A CB 1.901 20.901 19.000 0.001 0.000 1.280 373 A HN -0.219 nan 8.150 nan 0.000 0.406 374 V N 3.561 123.507 119.914 0.055 0.000 2.444 374 V HA 0.602 4.726 4.120 0.007 0.000 0.294 374 V C 0.444 176.591 176.094 0.089 0.000 1.022 374 V CA 0.032 62.387 62.300 0.092 0.000 0.850 374 V CB 0.753 32.634 31.823 0.095 0.000 0.992 374 V HN 1.236 nan 8.190 nan 0.000 0.426 375 N N 4.725 123.510 118.700 0.142 0.000 1.156 375 N HA -0.315 4.429 4.740 0.007 0.000 0.125 375 N C 0.754 176.276 175.510 0.019 0.000 0.726 375 N CA 2.352 55.483 53.050 0.135 0.000 0.887 375 N CB -0.870 37.706 38.487 0.147 0.000 1.163 375 N HN 0.893 nan 8.380 nan 0.000 0.564 376 N N 0.116 118.820 118.700 0.006 0.000 2.370 376 N HA 0.192 4.937 4.740 0.007 0.000 0.198 376 N C -0.828 174.675 175.510 -0.012 0.000 1.156 376 N CA -0.145 52.889 53.050 -0.026 0.000 0.839 376 N CB 0.482 38.953 38.487 -0.027 0.000 0.989 376 N HN 0.067 nan 8.380 nan 0.000 0.468 377 V N 1.600 121.516 119.914 0.003 0.000 2.328 377 V HA 0.433 4.558 4.120 0.007 0.000 0.278 377 V C 0.200 176.294 176.094 -0.000 0.000 1.021 377 V CA -0.984 61.318 62.300 0.003 0.000 0.838 377 V CB 0.934 32.762 31.823 0.009 0.000 0.999 377 V HN 0.097 nan 8.190 nan 0.000 0.447 378 A N 5.611 128.426 122.820 -0.007 0.000 2.440 378 A HA 0.634 4.958 4.320 0.007 0.000 0.251 378 A C 0.328 177.906 177.584 -0.010 0.000 1.089 378 A CA -0.035 51.996 52.037 -0.010 0.000 0.779 378 A CB 0.176 19.169 19.000 -0.012 0.000 1.022 378 A HN 0.896 nan 8.150 nan 0.000 0.492 379 L N 2.014 123.229 121.223 -0.014 0.000 3.202 379 L HA 0.196 4.540 4.340 0.007 0.000 0.278 379 L C 1.295 178.150 176.870 -0.025 0.000 1.268 379 L CA 0.119 54.948 54.840 -0.018 0.000 1.034 379 L CB 0.052 42.099 42.059 -0.020 0.000 1.407 379 L HN 0.907 nan 8.230 nan 0.000 0.581 380 E N 1.170 121.358 120.200 -0.020 0.000 2.112 380 E HA -0.091 4.263 4.350 0.007 0.000 0.190 380 E C 0.578 177.172 176.600 -0.010 0.000 0.979 380 E CA 0.835 57.222 56.400 -0.022 0.000 0.814 380 E CB 0.503 30.193 29.700 -0.017 0.000 0.762 380 E HN 0.286 nan 8.360 nan 0.000 0.460 381 E N 0.641 120.841 120.200 -0.001 0.000 3.117 381 E HA 0.167 4.521 4.350 0.007 0.000 0.262 381 E C -1.400 175.207 176.600 0.013 0.000 1.202 381 E CA -0.343 56.064 56.400 0.011 0.000 0.853 381 E CB 1.097 30.805 29.700 0.013 0.000 1.426 381 E HN -0.010 nan 8.360 nan 0.000 0.387 382 V N -0.597 119.325 119.914 0.014 0.000 3.102 382 V HA 0.685 4.809 4.120 0.007 0.000 0.312 382 V C 0.408 176.519 176.094 0.028 0.000 1.135 382 V CA -0.657 61.651 62.300 0.013 0.000 1.022 382 V CB 1.309 33.131 31.823 -0.001 0.000 1.056 382 V HN 0.404 nan 8.190 nan 0.000 0.436 383 T N -1.623 112.948 114.554 0.029 0.000 2.813 383 T HA 0.193 4.547 4.350 0.007 0.000 0.297 383 T C 0.948 175.685 174.700 0.062 0.000 1.036 383 T CA 1.127 63.259 62.100 0.053 0.000 1.044 383 T CB 0.333 69.230 68.868 0.047 0.000 0.993 383 T HN 1.045 nan 8.240 nan 0.000 0.535 384 H N 0.093 119.173 119.070 0.016 0.000 2.352 384 H HA -0.078 4.482 4.556 0.006 0.000 0.299 384 H C 2.180 177.512 175.328 0.007 0.000 1.097 384 H CA 2.415 58.471 56.048 0.014 0.000 1.311 384 H CB -0.014 29.758 29.762 0.016 0.000 1.377 384 H HN 0.891 nan 8.280 nan 0.000 0.504 385 E N 0.169 120.390 120.200 0.035 0.000 2.110 385 E HA -0.191 4.163 4.350 0.007 0.000 0.193 385 E C 1.906 178.472 176.600 -0.057 0.000 0.988 385 E CA 1.189 57.583 56.400 -0.009 0.000 0.804 385 E CB 0.059 29.779 29.700 0.033 0.000 0.745 385 E HN 0.683 nan 8.360 nan 0.000 0.458 386 E N 0.129 120.305 120.200 -0.040 0.000 2.077 386 E HA -0.191 4.163 4.350 0.007 0.000 0.193 386 E C 2.023 178.583 176.600 -0.067 0.000 0.989 386 E CA 0.932 57.308 56.400 -0.040 0.000 0.800 386 E CB -0.116 29.573 29.700 -0.018 0.000 0.746 386 E HN 0.311 nan 8.360 nan 0.000 0.452 387 A N 0.937 123.692 122.820 -0.108 0.000 1.877 387 A HA -0.151 4.174 4.320 0.007 0.000 0.216 387 A C 2.519 180.011 177.584 -0.152 0.000 1.186 387 A CA 1.227 53.189 52.037 -0.125 0.000 0.620 387 A CB -0.721 18.184 19.000 -0.159 0.000 0.822 387 A HN 0.117 nan 8.150 nan 0.000 0.443 388 V N -0.103 119.672 119.914 -0.232 0.000 2.287 388 V HA -0.252 3.872 4.120 0.007 0.000 0.248 388 V C 2.750 178.779 176.094 -0.108 0.000 1.053 388 V CA 2.532 64.719 62.300 -0.188 0.000 1.027 388 V CB -1.357 30.351 31.823 -0.191 0.000 0.646 388 V HN 0.618 nan 8.190 nan 0.000 0.447 389 T N 0.354 114.859 114.554 -0.081 0.000 2.746 389 T HA -0.161 4.193 4.350 0.007 0.000 0.267 389 T C 2.065 176.740 174.700 -0.041 0.000 1.039 389 T CA 1.604 63.674 62.100 -0.050 0.000 1.142 389 T CB -0.443 68.404 68.868 -0.035 0.000 0.866 389 T HN 0.581 nan 8.240 nan 0.000 0.444 390 A N 1.217 124.013 122.820 -0.040 0.000 1.902 390 A HA 0.009 4.334 4.320 0.007 0.000 0.217 390 A C 2.317 179.891 177.584 -0.018 0.000 1.181 390 A CA 1.209 53.234 52.037 -0.020 0.000 0.623 390 A CB -0.865 18.128 19.000 -0.012 0.000 0.818 390 A HN 0.464 nan 8.150 nan 0.000 0.443 391 L N -0.732 120.466 121.223 -0.042 0.000 2.017 391 L HA -0.208 4.136 4.340 0.007 0.000 0.208 391 L C 2.619 179.448 176.870 -0.068 0.000 1.073 391 L CA 1.758 56.562 54.840 -0.060 0.000 0.745 391 L CB -0.418 41.559 42.059 -0.136 0.000 0.894 391 L HN 0.349 nan 8.230 nan 0.000 0.432 392 K N -0.118 120.239 120.400 -0.071 0.000 2.097 392 K HA -0.117 4.207 4.320 0.007 0.000 0.206 392 K C 1.152 177.730 176.600 -0.036 0.000 1.049 392 K CA 1.003 57.254 56.287 -0.060 0.000 0.933 392 K CB -0.201 32.266 32.500 -0.055 0.000 0.717 392 K HN 0.226 nan 8.250 nan 0.000 0.442 393 N N 1.578 120.264 118.700 -0.024 0.000 2.471 393 N HA -0.044 4.700 4.740 0.007 0.000 0.205 393 N C -0.485 175.029 175.510 0.006 0.000 1.251 393 N CA 0.413 53.459 53.050 -0.008 0.000 0.843 393 N CB -0.152 38.333 38.487 -0.003 0.000 1.044 393 N HN 0.250 nan 8.380 nan 0.000 0.461 394 T N -3.559 110.997 114.554 0.003 0.000 2.909 394 T HA 0.415 4.769 4.350 0.007 0.000 0.286 394 T C 0.873 175.580 174.700 0.011 0.000 1.002 394 T CA -0.688 61.425 62.100 0.022 0.000 1.074 394 T CB 2.034 70.917 68.868 0.026 0.000 0.984 394 T HN -0.150 nan 8.240 nan 0.000 0.495 395 S N 0.151 115.868 115.700 0.029 0.000 2.546 395 S HA 0.128 4.602 4.470 0.007 0.000 0.265 395 S C 1.275 175.855 174.600 -0.034 0.000 1.190 395 S CA -0.576 57.630 58.200 0.010 0.000 1.014 395 S CB 0.128 63.362 63.200 0.057 0.000 1.087 395 S HN 0.842 nan 8.310 nan 0.000 0.525 396 D N -0.083 120.251 120.400 -0.110 0.000 2.097 396 D HA -0.008 4.636 4.640 0.007 0.000 0.195 396 D C -0.064 176.054 176.300 -0.304 0.000 0.989 396 D CA 1.265 55.091 54.000 -0.290 0.000 0.827 396 D CB -0.110 40.372 40.800 -0.530 0.000 0.966 396 D HN 0.257 nan 8.370 nan 0.000 0.456 397 F N 0.370 120.301 119.950 -0.031 0.000 2.415 397 F HA 0.347 4.878 4.527 0.006 0.000 0.348 397 F C 0.237 175.996 175.800 -0.067 0.000 1.119 397 F CA -0.764 57.191 58.000 -0.074 0.000 1.069 397 F CB 1.678 40.621 39.000 -0.096 0.000 1.124 397 F HN -0.401 nan 8.300 nan 0.000 0.472 398 V N 3.939 123.907 119.914 0.091 0.000 2.638 398 V HA 0.347 4.472 4.120 0.007 0.000 0.306 398 V C -1.140 174.953 176.094 -0.002 0.000 1.052 398 V CA -1.203 61.144 62.300 0.078 0.000 0.885 398 V CB 1.679 33.562 31.823 0.100 0.000 0.999 398 V HN 0.488 nan 8.190 nan 0.000 0.424 399 Y N 4.686 125.033 120.300 0.079 0.000 2.335 399 Y HA 0.630 5.181 4.550 0.003 0.000 0.339 399 Y C 0.102 176.030 175.900 0.046 0.000 0.987 399 Y CA -0.474 57.656 58.100 0.050 0.000 1.140 399 Y CB 1.341 39.819 38.460 0.029 0.000 1.173 399 Y HN 0.418 nan 8.280 nan 0.000 0.486 400 L N 4.102 125.433 121.223 0.179 0.000 2.317 400 L HA 0.527 4.871 4.340 0.007 0.000 0.281 400 L C -0.385 176.532 176.870 0.079 0.000 1.024 400 L CA -0.998 53.908 54.840 0.110 0.000 0.810 400 L CB 1.847 43.935 42.059 0.049 0.000 1.240 400 L HN 0.475 nan 8.230 nan 0.000 0.427 401 K N 2.195 122.623 120.400 0.047 0.000 2.307 401 K HA 0.635 4.959 4.320 0.007 0.000 0.263 401 K C -1.422 175.172 176.600 -0.010 0.000 0.973 401 K CA -0.445 55.853 56.287 0.019 0.000 0.846 401 K CB 1.581 34.086 32.500 0.009 0.000 1.100 401 K HN 0.336 nan 8.250 nan 0.000 0.438 402 V N 2.870 122.773 119.914 -0.019 0.000 2.656 402 V HA 0.609 4.733 4.120 0.007 0.000 0.307 402 V C -0.522 175.557 176.094 -0.026 0.000 1.051 402 V CA -1.105 61.172 62.300 -0.038 0.000 0.893 402 V CB 1.705 33.496 31.823 -0.053 0.000 0.999 402 V HN 0.930 nan 8.190 nan 0.000 0.426 403 A N 4.680 127.482 122.820 -0.029 0.000 2.301 403 A HA 0.715 5.039 4.320 0.007 0.000 0.298 403 A C -0.092 177.498 177.584 0.009 0.000 1.185 403 A CA -0.582 51.448 52.037 -0.010 0.000 0.830 403 A CB 0.445 19.437 19.000 -0.013 0.000 1.112 403 A HN 0.648 nan 8.150 nan 0.000 0.508 404 K N 2.273 122.682 120.400 0.016 0.000 2.118 404 K HA 0.429 4.753 4.320 0.007 0.000 0.267 404 K C -2.710 173.915 176.600 0.042 0.000 0.991 404 K CA -2.068 54.236 56.287 0.028 0.000 0.916 404 K CB 0.513 33.024 32.500 0.018 0.000 1.041 404 K HN 0.380 nan 8.250 nan 0.000 0.455 405 P HA -0.046 nan 4.420 nan 0.000 0.264 405 P C 0.470 177.791 177.300 0.035 0.000 1.179 405 P CA 0.396 63.530 63.100 0.057 0.000 0.763 405 P CB 0.276 32.010 31.700 0.057 0.000 0.806 406 T N -2.336 112.237 114.554 0.030 0.000 3.144 406 T HA 0.097 4.451 4.350 0.007 0.000 0.249 406 T C 0.739 175.447 174.700 0.013 0.000 1.089 406 T CA -0.226 61.885 62.100 0.019 0.000 0.989 406 T CB -0.515 68.363 68.868 0.017 0.000 0.992 406 T HN 0.437 nan 8.240 nan 0.000 0.540 407 S N 0.000 115.708 115.700 0.014 0.000 2.498 407 S HA 0.000 4.474 4.470 0.007 0.000 0.327 407 S CA 0.000 58.204 58.200 0.007 0.000 1.107 407 S CB 0.000 63.203 63.200 0.006 0.000 0.593 407 S HN 0.000 nan 8.310 nan 0.000 0.517