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 1rwm_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTERVTLTR CFYLFPGH 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 317 A HA 0.000 nan 4.320 nan 0.000 0.244 317 A C 0.000 177.581 177.584 -0.006 0.000 1.274 317 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 318 I N -2.024 118.541 120.570 -0.007 0.000 2.474 318 I HA 0.751 4.921 4.170 -0.001 0.000 0.294 318 I C -0.427 175.683 176.117 -0.012 0.000 1.005 318 I CA -0.691 60.603 61.300 -0.009 0.000 1.113 318 I CB 1.878 39.874 38.000 -0.008 0.000 1.289 318 I HN 0.464 nan 8.210 nan 0.000 0.436 319 K N 4.166 124.558 120.400 -0.014 0.000 2.267 319 K HA 0.512 4.832 4.320 -0.001 0.000 0.246 319 K C -0.948 175.635 176.600 -0.028 0.000 0.954 319 K CA -1.039 55.236 56.287 -0.020 0.000 0.824 319 K CB 2.494 34.984 32.500 -0.018 0.000 1.167 319 K HN 0.603 nan 8.250 nan 0.000 0.431 320 K N 0.888 121.262 120.400 -0.042 0.000 2.205 320 K HA 0.396 4.716 4.320 -0.001 0.000 0.279 320 K C -0.800 175.749 176.600 -0.085 0.000 1.027 320 K CA -0.260 55.989 56.287 -0.063 0.000 0.932 320 K CB 1.458 33.910 32.500 -0.080 0.000 1.032 320 K HN 0.606 nan 8.250 nan 0.000 0.466 321 A N 2.638 125.409 122.820 -0.083 0.000 2.413 321 A HA 0.390 4.710 4.320 -0.001 0.000 0.307 321 A C -1.112 176.415 177.584 -0.095 0.000 1.087 321 A CA -0.822 51.167 52.037 -0.079 0.000 0.750 321 A CB 0.622 19.614 19.000 -0.014 0.000 1.296 321 A HN 0.726 nan 8.150 nan 0.000 0.423 322 H N 1.451 120.529 119.070 0.013 0.000 2.928 322 H HA 0.057 4.612 4.556 -0.001 0.000 0.338 322 H C 1.169 176.516 175.328 0.033 0.000 1.047 322 H CA 0.953 57.014 56.048 0.023 0.000 1.435 322 H CB 1.301 31.079 29.762 0.026 0.000 1.428 322 H HN 0.688 nan 8.280 nan 0.000 0.590 323 I N 1.624 122.291 120.570 0.161 0.000 2.353 323 I HA -0.103 4.066 4.170 -0.001 0.000 0.248 323 I C 0.662 176.875 176.117 0.159 0.000 1.119 323 I CA 1.189 62.562 61.300 0.121 0.000 1.417 323 I CB 0.323 38.376 38.000 0.089 0.000 1.078 323 I HN 0.538 nan 8.210 nan 0.000 0.421 324 E N 1.507 121.816 120.200 0.182 0.000 2.185 324 E HA 0.393 4.743 4.350 -0.001 0.000 0.261 324 E C -0.975 175.741 176.600 0.194 0.000 0.879 324 E CA -0.623 55.923 56.400 0.243 0.000 0.756 324 E CB 1.017 30.826 29.700 0.182 0.000 1.152 324 E HN 0.068 nan 8.360 nan 0.000 0.416 325 K N 3.135 123.647 120.400 0.187 0.000 2.587 325 K HA 0.142 4.461 4.320 -0.001 0.000 0.276 325 K C -1.405 175.150 176.600 -0.075 0.000 0.956 325 K CA -0.437 55.881 56.287 0.051 0.000 0.857 325 K CB 1.140 33.645 32.500 0.008 0.000 1.431 325 K HN 0.552 nan 8.250 nan 0.000 0.420 326 D N 1.225 121.581 120.400 -0.072 0.000 2.800 326 D HA -0.205 4.435 4.640 -0.001 0.000 0.232 326 D C -0.845 175.323 176.300 -0.221 0.000 1.137 326 D CA 1.086 54.993 54.000 -0.155 0.000 0.718 326 D CB -1.150 39.519 40.800 -0.218 0.000 1.084 326 D HN 0.140 nan 8.370 nan 0.000 0.432 327 F N 0.369 120.315 119.950 -0.008 0.000 2.458 327 F HA 0.676 5.202 4.527 -0.001 0.000 0.330 327 F C 0.528 176.358 175.800 0.050 0.000 1.082 327 F CA -0.885 57.128 58.000 0.022 0.000 0.995 327 F CB 1.714 40.728 39.000 0.024 0.000 1.170 327 F HN -0.031 nan 8.300 nan 0.000 0.478 328 I N 2.264 123.040 120.570 0.344 0.000 2.571 328 I HA 0.694 4.864 4.170 -0.001 0.000 0.289 328 I C -1.510 174.797 176.117 0.317 0.000 1.115 328 I CA -0.400 61.077 61.300 0.294 0.000 1.045 328 I CB 1.289 39.457 38.000 0.280 0.000 1.238 328 I HN 0.630 nan 8.210 nan 0.000 0.424 329 A N 6.704 129.668 122.820 0.241 0.000 2.317 329 A HA 0.729 5.048 4.320 -0.001 0.000 0.327 329 A C -1.527 176.199 177.584 0.237 0.000 1.178 329 A CA -0.329 51.826 52.037 0.197 0.000 0.817 329 A CB 0.887 19.942 19.000 0.091 0.000 1.189 329 A HN 0.578 nan 8.150 nan 0.000 0.489 330 F N 2.989 122.904 119.950 -0.059 0.000 2.434 330 F HA 0.506 5.033 4.527 -0.001 0.000 0.355 330 F C -0.317 175.390 175.800 -0.155 0.000 1.115 330 F CA -1.572 56.303 58.000 -0.209 0.000 1.010 330 F CB 0.761 39.329 39.000 -0.720 0.000 1.234 330 F HN 0.603 nan 8.300 nan 0.000 0.439 331 C N 2.718 121.841 119.300 -0.296 0.000 2.351 331 C HA 0.377 4.837 4.460 -0.001 0.000 0.359 331 C C 1.787 176.030 174.990 -1.245 0.000 1.193 331 C CA -0.027 58.638 59.018 -0.588 0.000 2.270 331 C CB 1.468 29.004 27.740 -0.340 0.000 2.369 331 C HN 0.890 nan 8.230 nan 0.000 0.553 332 S N 0.560 115.428 115.700 -1.387 0.000 2.489 332 S HA 0.039 4.508 4.470 -0.001 0.000 0.228 332 S C 0.469 174.533 174.600 -0.893 0.000 0.995 332 S CA 0.475 57.644 58.200 -1.717 0.000 0.934 332 S CB -0.356 62.172 63.200 -1.120 0.000 0.771 332 S HN 0.983 nan 8.310 nan 0.000 0.522 333 S N 0.668 116.010 115.700 -0.597 0.000 2.596 333 S HA 0.560 5.029 4.470 -0.001 0.000 0.270 333 S C -0.477 173.966 174.600 -0.262 0.000 1.155 333 S CA -0.754 57.218 58.200 -0.380 0.000 0.827 333 S CB 0.896 63.916 63.200 -0.301 0.000 1.130 333 S HN 0.351 nan 8.310 nan 0.000 0.467 334 T N -0.045 114.401 114.554 -0.180 0.000 2.903 334 T HA 0.465 4.814 4.350 -0.001 0.000 0.314 334 T C -2.713 171.917 174.700 -0.117 0.000 1.078 334 T CA -0.924 61.105 62.100 -0.119 0.000 1.114 334 T CB -0.722 68.099 68.868 -0.078 0.000 0.987 334 T HN 0.460 nan 8.240 nan 0.000 0.548 335 P HA 0.205 nan 4.420 nan 0.000 0.267 335 P C 0.262 177.515 177.300 -0.078 0.000 1.200 335 P CA 0.440 63.488 63.100 -0.087 0.000 0.772 335 P CB 0.136 31.797 31.700 -0.066 0.000 0.855 336 D N -0.785 119.566 120.400 -0.081 0.000 2.603 336 D HA -0.151 4.489 4.640 -0.001 0.000 0.180 336 D C -0.401 175.847 176.300 -0.087 0.000 0.972 336 D CA 1.464 55.420 54.000 -0.074 0.000 1.022 336 D CB -1.759 39.008 40.800 -0.055 0.000 1.079 336 D HN 0.543 nan 8.370 nan 0.000 0.455 337 N N -0.732 117.904 118.700 -0.106 0.000 2.402 337 N HA 0.588 5.328 4.740 -0.001 0.000 0.294 337 N C -0.329 175.075 175.510 -0.176 0.000 1.203 337 N CA -0.730 52.249 53.050 -0.119 0.000 0.838 337 N CB 2.224 40.657 38.487 -0.090 0.000 1.306 337 N HN -0.009 nan 8.380 nan 0.000 0.510 338 V N -1.613 118.169 119.914 -0.219 0.000 2.904 338 V HA 0.655 4.775 4.120 -0.001 0.000 0.305 338 V C -0.193 175.674 176.094 -0.377 0.000 1.067 338 V CA -0.344 61.744 62.300 -0.353 0.000 1.044 338 V CB 1.414 32.906 31.823 -0.550 0.000 1.050 338 V HN 0.587 nan 8.190 nan 0.000 0.475 339 S N 1.884 117.340 115.700 -0.407 0.000 2.502 339 S HA 0.615 5.085 4.470 -0.001 0.000 0.304 339 S C -1.047 173.382 174.600 -0.285 0.000 1.097 339 S CA -0.417 57.609 58.200 -0.289 0.000 1.045 339 S CB 1.126 64.179 63.200 -0.246 0.000 1.019 339 S HN 0.781 nan 8.310 nan 0.000 0.481 340 W N 1.963 123.262 121.300 -0.002 0.000 2.332 340 W HA 0.699 5.359 4.660 -0.000 0.000 0.351 340 W C 0.698 177.255 176.519 0.064 0.000 1.195 340 W CA -0.687 56.681 57.345 0.038 0.000 1.334 340 W CB 0.611 30.112 29.460 0.069 0.000 1.206 340 W HN 0.427 nan 8.180 nan 0.000 0.637 341 R N 1.556 122.270 120.500 0.356 0.000 2.523 341 R HA 0.164 4.504 4.340 -0.001 0.000 0.278 341 R C -1.676 174.769 176.300 0.241 0.000 1.150 341 R CA -0.857 55.388 56.100 0.241 0.000 0.987 341 R CB 0.881 31.263 30.300 0.136 0.000 1.232 341 R HN 0.708 nan 8.270 nan 0.000 0.424 342 H N 5.118 124.266 119.070 0.130 0.000 2.610 342 H HA 0.288 4.844 4.556 -0.001 0.000 0.336 342 H C -1.751 173.619 175.328 0.070 0.000 1.087 342 H CA -1.477 54.625 56.048 0.091 0.000 1.405 342 H CB 1.806 31.607 29.762 0.065 0.000 1.460 342 H HN 0.396 nan 8.280 nan 0.000 0.538 343 P HA -0.083 nan 4.420 nan 0.000 0.223 343 P C 0.806 178.088 177.300 -0.030 0.000 1.151 343 P CA 1.494 64.516 63.100 -0.130 0.000 0.787 343 P CB 0.427 32.018 31.700 -0.183 0.000 0.788 344 T N -6.376 108.210 114.554 0.054 0.000 2.971 344 T HA 0.250 4.599 4.350 -0.001 0.000 0.252 344 T C 1.375 176.203 174.700 0.214 0.000 1.022 344 T CA 0.070 62.260 62.100 0.151 0.000 0.980 344 T CB -0.428 68.526 68.868 0.145 0.000 1.044 344 T HN -0.073 nan 8.240 nan 0.000 0.501 345 M N 1.309 121.123 119.600 0.357 0.000 2.333 345 M HA 0.382 4.862 4.480 -0.001 0.000 0.257 345 M C 1.293 177.680 176.300 0.144 0.000 1.078 345 M CA 0.262 55.668 55.300 0.177 0.000 1.005 345 M CB 0.505 33.109 32.600 0.008 0.000 1.444 345 M HN 0.611 nan 8.290 nan 0.000 0.496 346 G N 0.941 109.838 108.800 0.162 0.000 2.698 346 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.233 346 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.233 346 G C -0.474 174.520 174.900 0.157 0.000 1.352 346 G CA -0.595 44.582 45.100 0.129 0.000 0.879 346 G HN 0.385 nan 8.290 nan 0.000 0.567 347 S N -0.462 115.324 115.700 0.143 0.000 2.565 347 S HA 0.354 4.824 4.470 -0.001 0.000 0.276 347 S C 1.755 176.474 174.600 0.200 0.000 1.326 347 S CA -0.198 58.109 58.200 0.178 0.000 1.045 347 S CB 1.668 64.968 63.200 0.168 0.000 0.918 347 S HN 1.138 nan 8.310 nan 0.000 0.505 348 V N 2.570 122.640 119.914 0.260 0.000 2.295 348 V HA -0.174 3.946 4.120 -0.001 0.000 0.246 348 V C 1.769 178.088 176.094 0.375 0.000 1.049 348 V CA 1.848 64.324 62.300 0.293 0.000 1.024 348 V CB -0.922 31.130 31.823 0.381 0.000 0.648 348 V HN 0.893 nan 8.190 nan 0.000 0.447 349 F N 0.718 120.810 119.950 0.236 0.000 2.102 349 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 349 F C 2.203 178.067 175.800 0.108 0.000 1.105 349 F CA 1.630 59.723 58.000 0.155 0.000 1.239 349 F CB -0.256 38.688 39.000 -0.094 0.000 0.991 349 F HN 0.000 nan 8.300 nan 0.000 0.474 350 I N 1.106 121.675 120.570 -0.003 0.000 2.127 350 I HA -0.217 3.953 4.170 -0.001 0.000 0.241 350 I C 2.902 178.988 176.117 -0.052 0.000 1.075 350 I CA 1.629 62.870 61.300 -0.098 0.000 1.334 350 I CB -2.318 35.713 38.000 0.052 0.000 1.040 350 I HN 0.318 nan 8.210 nan 0.000 0.405 351 G N 0.367 109.188 108.800 0.035 0.000 2.476 351 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.218 351 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.218 351 G C 1.913 176.845 174.900 0.053 0.000 1.164 351 G CA 1.086 46.212 45.100 0.043 0.000 0.768 351 G HN 0.232 nan 8.290 nan 0.000 0.560 352 R N -0.077 120.473 120.500 0.083 0.000 2.096 352 R HA 0.091 4.430 4.340 -0.001 0.000 0.235 352 R C 2.478 178.923 176.300 0.243 0.000 1.127 352 R CA 1.178 57.381 56.100 0.171 0.000 0.968 352 R CB -0.681 29.727 30.300 0.179 0.000 0.861 352 R HN 0.417 nan 8.270 nan 0.000 0.440 353 L N -0.261 120.970 121.223 0.013 0.000 2.056 353 L HA -0.050 4.290 4.340 -0.001 0.000 0.207 353 L C 1.908 178.842 176.870 0.107 0.000 1.078 353 L CA 1.488 56.335 54.840 0.011 0.000 0.749 353 L CB -0.201 41.689 42.059 -0.282 0.000 0.901 353 L HN 0.218 nan 8.230 nan 0.000 0.433 354 I N -0.155 120.448 120.570 0.055 0.000 2.113 354 I HA -0.326 3.844 4.170 -0.001 0.000 0.238 354 I C 2.450 178.609 176.117 0.071 0.000 1.070 354 I CA 1.650 62.985 61.300 0.059 0.000 1.332 354 I CB -0.387 37.634 38.000 0.034 0.000 1.044 354 I HN 0.294 nan 8.210 nan 0.000 0.402 355 E N -0.055 120.180 120.200 0.060 0.000 2.086 355 E HA -0.323 4.026 4.350 -0.001 0.000 0.205 355 E C 2.119 178.715 176.600 -0.006 0.000 1.027 355 E CA 2.135 58.534 56.400 -0.002 0.000 0.830 355 E CB -0.116 29.560 29.700 -0.039 0.000 0.751 355 E HN 0.547 nan 8.360 nan 0.000 0.456 356 H N -1.300 117.844 119.070 0.124 0.000 2.363 356 H HA 0.015 4.571 4.556 -0.001 0.000 0.301 356 H C 1.999 177.466 175.328 0.232 0.000 1.074 356 H CA 1.251 57.450 56.048 0.252 0.000 1.354 356 H CB 0.115 30.028 29.762 0.252 0.000 1.397 356 H HN 0.119 nan 8.280 nan 0.000 0.516 357 M N 0.380 120.132 119.600 0.252 0.000 2.067 357 M HA -0.217 4.262 4.480 -0.001 0.000 0.260 357 M C 2.037 178.379 176.300 0.071 0.000 1.069 357 M CA 1.596 56.983 55.300 0.144 0.000 1.117 357 M CB -0.821 31.847 32.600 0.113 0.000 1.334 357 M HN 0.413 nan 8.290 nan 0.000 0.407 358 Q N -0.327 119.498 119.800 0.041 0.000 2.173 358 Q HA -0.260 4.079 4.340 -0.001 0.000 0.208 358 Q C 1.856 177.818 176.000 -0.063 0.000 0.989 358 Q CA 2.064 57.861 55.803 -0.010 0.000 0.872 358 Q CB -0.177 28.549 28.738 -0.020 0.000 0.909 358 Q HN 0.487 nan 8.270 nan 0.000 0.420 359 E N -0.946 119.187 120.200 -0.112 0.000 2.307 359 E HA -0.068 4.281 4.350 -0.001 0.000 0.195 359 E C 0.563 176.898 176.600 -0.441 0.000 0.975 359 E CA 0.714 56.921 56.400 -0.322 0.000 0.878 359 E CB 0.248 29.662 29.700 -0.477 0.000 0.845 359 E HN 0.368 nan 8.360 nan 0.000 0.488 360 Y N -1.138 119.156 120.300 -0.010 0.000 2.453 360 Y HA 0.507 5.057 4.550 -0.001 0.000 0.247 360 Y C 1.765 177.627 175.900 -0.064 0.000 1.124 360 Y CA 0.188 58.275 58.100 -0.022 0.000 1.243 360 Y CB 0.284 38.747 38.460 0.005 0.000 1.213 360 Y HN 0.158 nan 8.280 nan 0.000 0.523 361 A N 0.103 122.950 122.820 0.043 0.000 1.978 361 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 361 A C 2.166 179.709 177.584 -0.068 0.000 1.170 361 A CA 1.911 53.917 52.037 -0.051 0.000 0.636 361 A CB -1.403 17.564 19.000 -0.054 0.000 0.810 361 A HN 0.692 nan 8.150 nan 0.000 0.448 362 C N -1.015 118.267 119.300 -0.030 0.000 2.432 362 C HA 0.065 4.525 4.460 -0.001 0.000 0.280 362 C C 2.674 177.652 174.990 -0.020 0.000 1.353 362 C CA 1.098 60.100 59.018 -0.028 0.000 1.766 362 C CB -1.202 26.529 27.740 -0.014 0.000 1.924 362 C HN 0.677 nan 8.230 nan 0.000 0.509 363 S N -0.852 114.866 115.700 0.030 0.000 2.665 363 S HA 0.268 4.738 4.470 -0.001 0.000 0.240 363 S C 0.474 175.177 174.600 0.172 0.000 1.081 363 S CA 0.304 58.550 58.200 0.077 0.000 0.887 363 S CB -0.610 62.636 63.200 0.078 0.000 0.805 363 S HN 0.692 nan 8.310 nan 0.000 0.486 364 C N 4.330 123.667 119.300 0.062 0.000 2.399 364 C HA 0.717 5.177 4.460 -0.001 0.000 0.348 364 C C 0.250 174.924 174.990 -0.527 0.000 1.183 364 C CA -1.475 57.476 59.018 -0.111 0.000 2.023 364 C CB 1.041 28.703 27.740 -0.129 0.000 2.361 364 C HN 0.658 nan 8.230 nan 0.000 0.521 365 D N 0.915 120.768 120.400 -0.912 0.000 2.377 365 D HA 0.102 4.742 4.640 -0.001 0.000 0.245 365 D C 1.294 177.186 176.300 -0.679 0.000 1.196 365 D CA -0.273 53.085 54.000 -1.070 0.000 0.962 365 D CB 1.114 41.299 40.800 -1.025 0.000 1.127 365 D HN 0.483 nan 8.370 nan 0.000 0.471 366 V N -1.059 118.450 119.914 -0.676 0.000 2.407 366 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 366 V C 2.162 177.592 176.094 -1.107 0.000 1.055 366 V CA 1.794 63.586 62.300 -0.846 0.000 1.049 366 V CB -1.040 30.325 31.823 -0.764 0.000 0.662 366 V HN 0.649 nan 8.190 nan 0.000 0.455 367 E N 0.040 119.825 120.200 -0.692 0.000 2.058 367 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 367 E C 2.415 178.775 176.600 -0.400 0.000 0.997 367 E CA 1.798 57.908 56.400 -0.483 0.000 0.801 367 E CB -0.181 29.366 29.700 -0.255 0.000 0.746 367 E HN 0.714 nan 8.360 nan 0.000 0.450 368 E N 0.145 120.125 120.200 -0.367 0.000 2.110 368 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 368 E C 2.160 178.591 176.600 -0.282 0.000 0.988 368 E CA 0.822 57.053 56.400 -0.281 0.000 0.804 368 E CB -0.071 29.472 29.700 -0.262 0.000 0.745 368 E HN 0.313 nan 8.360 nan 0.000 0.458 369 I N 0.520 120.882 120.570 -0.346 0.000 2.286 369 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 369 I C 2.061 178.140 176.117 -0.062 0.000 1.115 369 I CA 0.815 61.984 61.300 -0.217 0.000 1.392 369 I CB -0.225 37.663 38.000 -0.187 0.000 1.065 369 I HN 0.038 nan 8.210 nan 0.000 0.418 370 F N 0.733 120.463 119.950 -0.367 0.000 2.186 370 F HA -0.121 4.406 4.527 -0.001 0.000 0.299 370 F C 2.640 178.257 175.800 -0.304 0.000 1.090 370 F CA 1.107 58.715 58.000 -0.652 0.000 1.307 370 F CB -1.203 37.071 39.000 -1.210 0.000 1.019 370 F HN 0.039 nan 8.300 nan 0.000 0.489 371 R N 0.915 121.394 120.500 -0.035 0.000 2.081 371 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 371 R C 2.109 178.435 176.300 0.044 0.000 1.131 371 R CA 1.529 57.635 56.100 0.009 0.000 0.960 371 R CB -0.145 30.124 30.300 -0.051 0.000 0.856 371 R HN 0.197 nan 8.270 nan 0.000 0.436 372 K N -0.237 120.132 120.400 -0.053 0.000 2.097 372 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 372 K C 2.002 178.563 176.600 -0.066 0.000 1.050 372 K CA 1.339 57.590 56.287 -0.060 0.000 0.938 372 K CB 0.046 32.394 32.500 -0.254 0.000 0.718 372 K HN 0.033 nan 8.250 nan 0.000 0.442 373 V N 1.389 121.214 119.914 -0.149 0.000 2.343 373 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 373 V C 2.224 178.497 176.094 0.299 0.000 1.051 373 V CA 1.635 63.853 62.300 -0.136 0.000 1.036 373 V CB -0.464 31.465 31.823 0.177 0.000 0.654 373 V HN 0.288 nan 8.190 nan 0.000 0.451 374 R N -0.994 119.726 120.500 0.366 0.000 2.091 374 R HA -0.194 4.146 4.340 -0.001 0.000 0.238 374 R C 2.259 178.760 176.300 0.335 0.000 1.136 374 R CA 2.065 58.389 56.100 0.373 0.000 0.959 374 R CB -0.532 29.940 30.300 0.288 0.000 0.856 374 R HN 0.568 nan 8.270 nan 0.000 0.437 375 F N 1.527 121.551 119.950 0.123 0.000 2.234 375 F HA -0.195 4.332 4.527 -0.001 0.000 0.299 375 F C 2.432 178.287 175.800 0.091 0.000 1.087 375 F CA 1.543 59.595 58.000 0.086 0.000 1.340 375 F CB -0.060 38.960 39.000 0.034 0.000 1.031 375 F HN -0.010 nan 8.300 nan 0.000 0.500 376 S N -0.883 114.857 115.700 0.068 0.000 2.481 376 S HA -0.139 4.331 4.470 -0.001 0.000 0.231 376 S C 1.538 176.000 174.600 -0.229 0.000 0.996 376 S CA 0.640 58.789 58.200 -0.085 0.000 0.942 376 S CB -1.101 62.115 63.200 0.027 0.000 0.768 376 S HN 0.355 nan 8.310 nan 0.000 0.520 377 F N 1.662 121.588 119.950 -0.040 0.000 2.776 377 F HA 0.356 4.883 4.527 -0.001 0.000 0.300 377 F C 2.136 177.894 175.800 -0.070 0.000 1.116 377 F CA -0.057 57.930 58.000 -0.022 0.000 1.375 377 F CB -0.194 38.829 39.000 0.038 0.000 1.109 377 F HN 0.231 nan 8.300 nan 0.000 0.585 378 E N 0.442 120.630 120.200 -0.021 0.000 2.086 378 E HA -0.225 4.125 4.350 -0.001 0.000 0.205 378 E C 0.641 177.206 176.600 -0.057 0.000 1.027 378 E CA 1.267 57.614 56.400 -0.088 0.000 0.830 378 E CB -0.032 29.472 29.700 -0.325 0.000 0.751 378 E HN 0.113 nan 8.360 nan 0.000 0.456 379 Q N 1.591 121.333 119.800 -0.097 0.000 2.337 379 Q HA 0.257 4.597 4.340 -0.001 0.000 0.255 379 Q C -2.113 173.872 176.000 -0.024 0.000 0.997 379 Q CA -1.669 54.098 55.803 -0.061 0.000 0.925 379 Q CB 1.178 29.865 28.738 -0.085 0.000 1.212 379 Q HN 0.268 nan 8.270 nan 0.000 0.436 380 P HA 0.343 nan 4.420 nan 0.000 0.281 380 P C -0.490 176.804 177.300 -0.011 0.000 1.281 380 P CA -0.331 62.782 63.100 0.021 0.000 0.811 380 P CB 1.336 33.058 31.700 0.037 0.000 1.154 381 D N -1.728 118.659 120.400 -0.023 0.000 3.798 381 D HA 0.120 4.759 4.640 -0.001 0.000 0.296 381 D C 1.332 177.589 176.300 -0.071 0.000 1.489 381 D CA -0.289 53.681 54.000 -0.051 0.000 0.988 381 D CB -0.380 40.378 40.800 -0.071 0.000 1.360 381 D HN 0.359 nan 8.370 nan 0.000 0.641 382 G N -0.243 108.489 108.800 -0.112 0.000 2.440 382 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.218 382 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.218 382 G C 0.635 175.389 174.900 -0.243 0.000 1.154 382 G CA 0.650 45.662 45.100 -0.147 0.000 0.767 382 G HN 0.312 nan 8.290 nan 0.000 0.552 383 R N 0.317 120.589 120.500 -0.381 0.000 2.360 383 R HA 0.698 5.037 4.340 -0.001 0.000 0.318 383 R C -1.121 175.048 176.300 -0.218 0.000 0.950 383 R CA -0.434 55.261 56.100 -0.675 0.000 0.837 383 R CB 1.637 30.976 30.300 -1.601 0.000 1.165 383 R HN 0.118 nan 8.270 nan 0.000 0.458 384 A N 3.250 126.139 122.820 0.115 0.000 2.350 384 A HA 0.598 4.918 4.320 -0.001 0.000 0.324 384 A C -0.629 177.131 177.584 0.292 0.000 1.118 384 A CA -0.690 51.463 52.037 0.195 0.000 0.783 384 A CB 1.593 20.670 19.000 0.128 0.000 1.236 384 A HN 0.837 nan 8.150 nan 0.000 0.457 385 Q N 0.670 120.582 119.800 0.186 0.000 2.426 385 Q HA 0.656 4.995 4.340 -0.001 0.000 0.278 385 Q C -1.845 174.031 176.000 -0.207 0.000 1.007 385 Q CA -0.908 54.891 55.803 -0.006 0.000 0.850 385 Q CB 1.584 30.303 28.738 -0.031 0.000 1.427 385 Q HN 0.580 nan 8.270 nan 0.000 0.391 386 M N 2.580 122.043 119.600 -0.227 0.000 1.999 386 M HA 0.490 4.970 4.480 -0.001 0.000 0.299 386 M C -2.761 173.379 176.300 -0.267 0.000 0.900 386 M CA -2.254 52.922 55.300 -0.208 0.000 0.904 386 M CB 1.257 33.821 32.600 -0.060 0.000 1.477 386 M HN 0.426 nan 8.290 nan 0.000 0.403 387 P HA 0.136 nan 4.420 nan 0.000 0.266 387 P C -0.943 176.314 177.300 -0.072 0.000 1.186 387 P CA 0.358 63.234 63.100 -0.372 0.000 0.767 387 P CB 0.454 32.002 31.700 -0.254 0.000 0.820 388 T N 1.678 116.182 114.554 -0.083 0.000 2.921 388 T HA 0.364 4.713 4.350 -0.001 0.000 0.297 388 T C -0.500 174.327 174.700 0.212 0.000 1.013 388 T CA -0.489 61.650 62.100 0.065 0.000 0.990 388 T CB 1.016 69.859 68.868 -0.042 0.000 1.023 388 T HN 0.128 nan 8.240 nan 0.000 0.447 389 T N 4.045 118.743 114.554 0.241 0.000 2.806 389 T HA 0.454 4.803 4.350 -0.001 0.000 0.290 389 T C -0.219 174.555 174.700 0.123 0.000 0.966 389 T CA -0.705 61.532 62.100 0.228 0.000 1.060 389 T CB 0.734 69.704 68.868 0.170 0.000 0.927 389 T HN 0.429 nan 8.240 nan 0.000 0.485 390 E N 1.642 121.908 120.200 0.111 0.000 2.312 390 E HA 0.360 4.710 4.350 -0.001 0.000 0.267 390 E C -0.172 176.461 176.600 0.055 0.000 0.894 390 E CA -1.004 55.429 56.400 0.055 0.000 0.773 390 E CB 1.604 31.313 29.700 0.016 0.000 1.241 390 E HN 0.494 nan 8.360 nan 0.000 0.432 391 R N 0.345 120.859 120.500 0.024 0.000 3.158 391 R HA -0.151 4.188 4.340 -0.001 0.000 0.244 391 R C -0.658 175.680 176.300 0.063 0.000 0.900 391 R CA 0.121 56.228 56.100 0.012 0.000 0.618 391 R CB -1.483 28.787 30.300 -0.050 0.000 1.061 391 R HN 0.195 nan 8.270 nan 0.000 0.471 392 V N 1.401 121.357 119.914 0.071 0.000 2.432 392 V HA 0.120 4.240 4.120 -0.001 0.000 0.271 392 V C 1.387 177.524 176.094 0.072 0.000 1.046 392 V CA 0.788 63.142 62.300 0.091 0.000 0.945 392 V CB 1.574 33.439 31.823 0.071 0.000 0.992 392 V HN 0.540 nan 8.190 nan 0.000 0.471 393 T N 1.942 116.556 114.554 0.099 0.000 3.288 393 T HA 0.390 4.739 4.350 -0.001 0.000 0.293 393 T C 0.021 174.735 174.700 0.023 0.000 1.008 393 T CA -0.340 61.794 62.100 0.058 0.000 0.929 393 T CB -0.289 68.636 68.868 0.095 0.000 1.152 393 T HN 0.267 nan 8.240 nan 0.000 0.517 394 L N 3.028 124.265 121.223 0.024 0.000 2.462 394 L HA 0.251 4.591 4.340 -0.001 0.000 0.272 394 L C 1.803 178.664 176.870 -0.015 0.000 1.166 394 L CA -0.050 54.786 54.840 -0.007 0.000 0.880 394 L CB 0.580 42.639 42.059 -0.000 0.000 1.142 394 L HN 0.414 nan 8.230 nan 0.000 0.473 395 T N -0.372 114.168 114.554 -0.023 0.000 3.060 395 T HA 0.233 4.583 4.350 -0.001 0.000 0.249 395 T C 0.750 175.449 174.700 -0.001 0.000 1.079 395 T CA -0.145 61.945 62.100 -0.016 0.000 1.013 395 T CB 0.256 69.111 68.868 -0.021 0.000 0.975 395 T HN 0.523 nan 8.240 nan 0.000 0.518 396 R N -0.714 119.788 120.500 0.004 0.000 2.836 396 R HA 0.643 4.982 4.340 -0.001 0.000 0.269 396 R C -1.121 175.205 176.300 0.043 0.000 1.010 396 R CA -0.879 55.240 56.100 0.032 0.000 0.930 396 R CB 1.307 31.631 30.300 0.041 0.000 1.218 396 R HN 0.132 nan 8.270 nan 0.000 0.473 397 C N 1.647 120.996 119.300 0.082 0.000 2.585 397 C HA 0.275 4.734 4.460 -0.001 0.000 0.406 397 C C -0.245 174.838 174.990 0.155 0.000 1.312 397 C CA -0.338 58.717 59.018 0.061 0.000 1.924 397 C CB -0.789 27.028 27.740 0.129 0.000 2.578 397 C HN 0.471 nan 8.230 nan 0.000 0.580 398 F N 4.422 124.266 119.950 -0.176 0.000 2.334 398 F HA 0.476 5.002 4.527 -0.001 0.000 0.367 398 F C -0.590 175.027 175.800 -0.304 0.000 1.115 398 F CA -1.454 56.463 58.000 -0.137 0.000 1.116 398 F CB -0.251 38.666 39.000 -0.137 0.000 1.230 398 F HN 0.578 nan 8.300 nan 0.000 0.484 399 Y N 5.890 126.122 120.300 -0.115 0.000 2.342 399 Y HA 0.249 4.799 4.550 -0.001 0.000 0.334 399 Y C 0.827 176.385 175.900 -0.570 0.000 1.067 399 Y CA -0.803 56.963 58.100 -0.558 0.000 1.128 399 Y CB 1.448 39.328 38.460 -0.967 0.000 1.200 399 Y HN 0.365 nan 8.280 nan 0.000 0.464 400 L N 2.550 123.482 121.223 -0.484 0.000 2.240 400 L HA -0.005 4.335 4.340 -0.001 0.000 0.211 400 L C 0.433 177.334 176.870 0.051 0.000 1.106 400 L CA 0.812 55.488 54.840 -0.273 0.000 0.793 400 L CB -1.089 40.804 42.059 -0.276 0.000 0.927 400 L HN 0.785 nan 8.230 nan 0.000 0.446 401 F N -0.108 119.844 119.950 0.003 0.000 2.943 401 F HA -0.184 4.342 4.527 -0.001 0.000 0.258 401 F C -1.520 174.299 175.800 0.032 0.000 0.995 401 F CA -0.843 57.140 58.000 -0.029 0.000 0.896 401 F CB -2.009 36.952 39.000 -0.065 0.000 0.821 401 F HN 0.175 nan 8.300 nan 0.000 0.828 402 P HA 0.174 nan 4.420 nan 0.000 0.264 402 P C 1.092 178.526 177.300 0.224 0.000 1.183 402 P CA 1.604 64.788 63.100 0.140 0.000 0.763 402 P CB 0.970 32.711 31.700 0.067 0.000 0.807 403 G N 1.002 109.920 108.800 0.198 0.000 2.176 403 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.253 403 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.253 403 G C 0.005 174.997 174.900 0.154 0.000 0.979 403 G CA 0.157 45.364 45.100 0.177 0.000 0.641 403 G HN 0.706 nan 8.290 nan 0.000 0.530 404 H N 0.000 119.117 119.070 0.078 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.081 56.048 0.054 0.000 1.023 404 H CB 0.000 29.785 29.762 0.038 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496