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 2h54_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PATERVTLTR 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 0.000 177.580 177.584 -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 -0.929 119.636 120.570 -0.007 0.000 2.525 318 I HA 0.871 5.041 4.170 -0.001 0.000 0.301 318 I C -0.320 175.790 176.117 -0.013 0.000 0.992 318 I CA -0.761 60.533 61.300 -0.009 0.000 1.162 318 I CB 1.891 39.886 38.000 -0.008 0.000 1.332 318 I HN 0.674 nan 8.210 nan 0.000 0.458 319 K N 3.558 123.948 120.400 -0.016 0.000 2.477 319 K HA 0.496 4.816 4.320 -0.001 0.000 0.255 319 K C -1.149 175.432 176.600 -0.031 0.000 0.952 319 K CA -0.884 55.389 56.287 -0.023 0.000 0.826 319 K CB 2.266 34.754 32.500 -0.021 0.000 1.331 319 K HN 0.616 nan 8.250 nan 0.000 0.437 320 K N 1.230 121.603 120.400 -0.046 0.000 2.218 320 K HA 0.479 4.799 4.320 -0.001 0.000 0.276 320 K C -0.887 175.656 176.600 -0.094 0.000 1.022 320 K CA -0.453 55.793 56.287 -0.068 0.000 0.946 320 K CB 1.545 33.994 32.500 -0.085 0.000 1.000 320 K HN 0.579 nan 8.250 nan 0.000 0.468 321 A N 2.509 125.274 122.820 -0.092 0.000 2.435 321 A HA 0.357 4.677 4.320 -0.001 0.000 0.304 321 A C -1.000 176.524 177.584 -0.099 0.000 1.064 321 A CA -0.869 51.111 52.037 -0.095 0.000 0.727 321 A CB 0.647 19.635 19.000 -0.020 0.000 1.284 321 A HN 0.716 nan 8.150 nan 0.000 0.415 322 H N 1.758 120.839 119.070 0.018 0.000 3.034 322 H HA 0.032 4.588 4.556 -0.001 0.000 0.324 322 H C 1.256 176.607 175.328 0.039 0.000 1.015 322 H CA 0.985 57.049 56.048 0.028 0.000 1.429 322 H CB 1.182 30.963 29.762 0.032 0.000 1.429 322 H HN 0.697 nan 8.280 nan 0.000 0.585 323 I N 1.499 122.164 120.570 0.159 0.000 2.315 323 I HA -0.136 4.034 4.170 -0.001 0.000 0.248 323 I C 0.702 176.915 176.117 0.160 0.000 1.117 323 I CA 1.259 62.631 61.300 0.120 0.000 1.404 323 I CB 0.288 38.339 38.000 0.084 0.000 1.071 323 I HN 0.568 nan 8.210 nan 0.000 0.419 324 E N 1.550 121.858 120.200 0.180 0.000 2.220 324 E HA 0.363 4.713 4.350 -0.001 0.000 0.256 324 E C -0.919 175.810 176.600 0.216 0.000 0.881 324 E CA -0.641 55.903 56.400 0.239 0.000 0.766 324 E CB 0.930 30.712 29.700 0.137 0.000 1.187 324 E HN 0.079 nan 8.360 nan 0.000 0.419 325 K N 3.287 123.833 120.400 0.243 0.000 2.575 325 K HA 0.191 4.510 4.320 -0.001 0.000 0.279 325 K C -1.213 175.385 176.600 -0.004 0.000 0.969 325 K CA -0.398 55.951 56.287 0.104 0.000 0.868 325 K CB 1.179 33.708 32.500 0.048 0.000 1.457 325 K HN 0.545 nan 8.250 nan 0.000 0.426 326 D N 0.952 121.334 120.400 -0.030 0.000 2.907 326 D HA -0.200 4.440 4.640 -0.001 0.000 0.226 326 D C -0.743 175.437 176.300 -0.200 0.000 1.141 326 D CA 1.086 55.008 54.000 -0.131 0.000 0.779 326 D CB -1.278 39.402 40.800 -0.200 0.000 1.095 326 D HN 0.170 nan 8.370 nan 0.000 0.430 327 F N 0.374 120.317 119.950 -0.011 0.000 2.425 327 F HA 0.650 5.177 4.527 -0.001 0.000 0.331 327 F C 0.686 176.510 175.800 0.040 0.000 1.085 327 F CA -0.750 57.260 58.000 0.016 0.000 1.028 327 F CB 1.561 40.574 39.000 0.021 0.000 1.177 327 F HN -0.065 nan 8.300 nan 0.000 0.487 328 I N 2.160 122.916 120.570 0.310 0.000 2.610 328 I HA 0.684 4.853 4.170 -0.001 0.000 0.289 328 I C -1.475 174.832 176.117 0.316 0.000 1.163 328 I CA -0.384 61.079 61.300 0.271 0.000 1.044 328 I CB 1.220 39.359 38.000 0.232 0.000 1.251 328 I HN 0.635 nan 8.210 nan 0.000 0.424 329 A N 6.573 129.545 122.820 0.254 0.000 2.324 329 A HA 0.789 5.108 4.320 -0.001 0.000 0.330 329 A C -1.585 176.164 177.584 0.276 0.000 1.165 329 A CA -0.348 51.826 52.037 0.229 0.000 0.813 329 A CB 1.085 20.159 19.000 0.122 0.000 1.197 329 A HN 0.589 nan 8.150 nan 0.000 0.484 330 F N 2.405 122.355 119.950 0.001 0.000 2.553 330 F HA 0.508 5.034 4.527 -0.001 0.000 0.335 330 F C -0.628 175.066 175.800 -0.177 0.000 1.148 330 F CA -1.536 56.378 58.000 -0.143 0.000 0.963 330 F CB 0.955 39.642 39.000 -0.521 0.000 1.217 330 F HN 0.608 nan 8.300 nan 0.000 0.441 331 C N 3.103 122.219 119.300 -0.307 0.000 2.365 331 C HA 0.392 4.852 4.460 -0.001 0.000 0.349 331 C C 1.813 176.091 174.990 -1.187 0.000 1.191 331 C CA 0.038 58.705 59.018 -0.586 0.000 2.114 331 C CB 1.387 28.934 27.740 -0.322 0.000 2.367 331 C HN 0.893 nan 8.230 nan 0.000 0.530 332 S N 1.057 115.955 115.700 -1.337 0.000 2.447 332 S HA -0.010 4.460 4.470 -0.001 0.000 0.233 332 S C 0.579 174.635 174.600 -0.907 0.000 1.006 332 S CA 0.801 58.025 58.200 -1.626 0.000 0.957 332 S CB -0.376 62.243 63.200 -0.968 0.000 0.773 332 S HN 1.009 nan 8.310 nan 0.000 0.507 333 S N 0.247 115.581 115.700 -0.609 0.000 2.688 333 S HA 0.615 5.085 4.470 -0.001 0.000 0.275 333 S C -0.486 173.947 174.600 -0.278 0.000 1.175 333 S CA -0.581 57.381 58.200 -0.397 0.000 0.818 333 S CB 0.934 63.946 63.200 -0.313 0.000 1.157 333 S HN 0.412 nan 8.310 nan 0.000 0.482 334 T N -0.552 113.888 114.554 -0.189 0.000 2.882 334 T HA 0.631 4.980 4.350 -0.001 0.000 0.287 334 T C -2.909 171.720 174.700 -0.119 0.000 1.014 334 T CA -1.641 60.383 62.100 -0.126 0.000 1.049 334 T CB -0.152 68.668 68.868 -0.082 0.000 1.001 334 T HN 0.428 nan 8.240 nan 0.000 0.525 335 P HA 0.156 nan 4.420 nan 0.000 0.265 335 P C 0.387 177.641 177.300 -0.078 0.000 1.187 335 P CA 0.785 63.834 63.100 -0.085 0.000 0.766 335 P CB 0.114 31.776 31.700 -0.064 0.000 0.820 336 D N 0.258 120.609 120.400 -0.082 0.000 2.603 336 D HA -0.171 4.468 4.640 -0.001 0.000 0.180 336 D C -0.541 175.705 176.300 -0.090 0.000 0.972 336 D CA 1.511 55.466 54.000 -0.075 0.000 1.022 336 D CB -1.726 39.041 40.800 -0.055 0.000 1.079 336 D HN 0.567 nan 8.370 nan 0.000 0.455 337 N N -0.641 117.993 118.700 -0.110 0.000 2.384 337 N HA 0.528 5.267 4.740 -0.001 0.000 0.301 337 N C -0.274 175.122 175.510 -0.189 0.000 1.133 337 N CA -0.508 52.467 53.050 -0.124 0.000 0.853 337 N CB 2.059 40.487 38.487 -0.099 0.000 1.241 337 N HN 0.066 nan 8.380 nan 0.000 0.502 338 V N -0.861 118.912 119.914 -0.235 0.000 3.003 338 V HA 0.498 4.618 4.120 -0.001 0.000 0.305 338 V C 0.022 175.845 176.094 -0.451 0.000 1.078 338 V CA -0.165 61.895 62.300 -0.401 0.000 1.083 338 V CB 1.249 32.700 31.823 -0.621 0.000 1.039 338 V HN 0.543 nan 8.190 nan 0.000 0.481 339 S N 2.163 117.560 115.700 -0.504 0.000 2.513 339 S HA 0.648 5.118 4.470 -0.001 0.000 0.299 339 S C -1.146 173.197 174.600 -0.429 0.000 1.087 339 S CA -0.394 57.571 58.200 -0.391 0.000 1.012 339 S CB 1.303 64.332 63.200 -0.285 0.000 1.044 339 S HN 0.790 nan 8.310 nan 0.000 0.485 340 W N 1.931 123.225 121.300 -0.010 0.000 2.512 340 W HA 0.675 5.335 4.660 -0.000 0.000 0.335 340 W C 0.504 177.061 176.519 0.063 0.000 1.088 340 W CA -0.749 56.615 57.345 0.032 0.000 1.236 340 W CB 0.819 30.316 29.460 0.062 0.000 1.307 340 W HN 0.412 nan 8.180 nan 0.000 0.567 341 R N 2.621 123.312 120.500 0.317 0.000 2.514 341 R HA 0.180 4.519 4.340 -0.001 0.000 0.296 341 R C -1.023 175.411 176.300 0.223 0.000 1.012 341 R CA -0.715 55.520 56.100 0.225 0.000 0.897 341 R CB 0.999 31.376 30.300 0.128 0.000 1.184 341 R HN 0.609 nan 8.270 nan 0.000 0.440 342 H N 6.361 125.512 119.070 0.134 0.000 2.722 342 H HA 0.147 4.703 4.556 -0.001 0.000 0.328 342 H C -1.603 173.768 175.328 0.071 0.000 1.067 342 H CA -1.560 54.545 56.048 0.094 0.000 1.447 342 H CB 1.883 31.687 29.762 0.069 0.000 1.469 342 H HN 0.497 nan 8.280 nan 0.000 0.544 343 P HA -0.143 nan 4.420 nan 0.000 0.218 343 P C 1.045 178.442 177.300 0.161 0.000 1.148 343 P CA 1.769 64.907 63.100 0.063 0.000 0.822 343 P CB 0.322 32.003 31.700 -0.032 0.000 0.784 344 T N -6.184 108.578 114.554 0.347 0.000 2.999 344 T HA 0.196 4.545 4.350 -0.001 0.000 0.247 344 T C 1.677 176.457 174.700 0.133 0.000 1.012 344 T CA -0.013 62.215 62.100 0.213 0.000 1.048 344 T CB -0.410 68.563 68.868 0.176 0.000 1.020 344 T HN -0.181 nan 8.240 nan 0.000 0.478 345 M N 1.501 121.174 119.600 0.120 0.000 2.514 345 M HA 0.353 4.832 4.480 -0.001 0.000 0.258 345 M C 1.493 177.816 176.300 0.038 0.000 1.119 345 M CA 0.818 56.074 55.300 -0.074 0.000 1.111 345 M CB -0.914 31.446 32.600 -0.400 0.000 1.390 345 M HN 0.657 nan 8.290 nan 0.000 0.475 346 G N 0.287 109.164 108.800 0.128 0.000 2.685 346 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.387 346 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.387 346 G C -0.625 174.366 174.900 0.151 0.000 1.324 346 G CA -0.639 44.532 45.100 0.117 0.000 0.878 346 G HN 0.287 nan 8.290 nan 0.000 0.527 347 S N -0.319 115.462 115.700 0.134 0.000 2.533 347 S HA 0.287 4.756 4.470 -0.001 0.000 0.282 347 S C 1.832 176.549 174.600 0.195 0.000 1.304 347 S CA -0.078 58.223 58.200 0.168 0.000 1.063 347 S CB 1.542 64.831 63.200 0.148 0.000 0.881 347 S HN 1.201 nan 8.310 nan 0.000 0.493 348 V N 3.380 123.454 119.914 0.267 0.000 2.343 348 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 348 V C 1.753 178.091 176.094 0.407 0.000 1.051 348 V CA 1.865 64.355 62.300 0.317 0.000 1.036 348 V CB -0.891 31.180 31.823 0.412 0.000 0.654 348 V HN 0.904 nan 8.190 nan 0.000 0.451 349 F N 0.642 120.740 119.950 0.247 0.000 2.102 349 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 349 F C 2.205 178.062 175.800 0.096 0.000 1.105 349 F CA 1.557 59.649 58.000 0.152 0.000 1.239 349 F CB -0.243 38.672 39.000 -0.141 0.000 0.991 349 F HN 0.001 nan 8.300 nan 0.000 0.474 350 I N 1.006 121.550 120.570 -0.044 0.000 2.142 350 I HA -0.221 3.949 4.170 -0.001 0.000 0.240 350 I C 2.853 178.918 176.117 -0.087 0.000 1.078 350 I CA 1.637 62.851 61.300 -0.143 0.000 1.343 350 I CB -2.279 35.729 38.000 0.013 0.000 1.046 350 I HN 0.323 nan 8.210 nan 0.000 0.405 351 G N 0.386 109.192 108.800 0.009 0.000 2.446 351 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.217 351 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.217 351 G C 1.899 176.820 174.900 0.034 0.000 1.168 351 G CA 0.953 46.067 45.100 0.023 0.000 0.771 351 G HN 0.228 nan 8.290 nan 0.000 0.551 352 R N -0.229 120.308 120.500 0.063 0.000 2.096 352 R HA 0.048 4.388 4.340 -0.001 0.000 0.235 352 R C 2.406 178.812 176.300 0.176 0.000 1.127 352 R CA 1.026 57.206 56.100 0.134 0.000 0.968 352 R CB -0.755 29.632 30.300 0.144 0.000 0.861 352 R HN 0.362 nan 8.270 nan 0.000 0.440 353 L N 0.179 121.374 121.223 -0.047 0.000 2.017 353 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 353 L C 1.924 178.845 176.870 0.084 0.000 1.073 353 L CA 1.723 56.532 54.840 -0.052 0.000 0.745 353 L CB -0.414 41.410 42.059 -0.391 0.000 0.894 353 L HN 0.260 nan 8.230 nan 0.000 0.432 354 I N -0.413 120.175 120.570 0.031 0.000 2.163 354 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 354 I C 2.421 178.577 176.117 0.065 0.000 1.085 354 I CA 1.672 63.000 61.300 0.046 0.000 1.347 354 I CB -0.454 37.557 38.000 0.018 0.000 1.044 354 I HN 0.351 nan 8.210 nan 0.000 0.408 355 E N -0.176 120.066 120.200 0.070 0.000 2.058 355 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 355 E C 2.150 178.754 176.600 0.007 0.000 0.997 355 E CA 1.614 58.024 56.400 0.016 0.000 0.801 355 E CB -0.220 29.476 29.700 -0.006 0.000 0.746 355 E HN 0.595 nan 8.360 nan 0.000 0.450 356 H N -0.529 118.610 119.070 0.117 0.000 2.389 356 H HA -0.014 4.542 4.556 -0.001 0.000 0.299 356 H C 1.978 177.437 175.328 0.218 0.000 1.081 356 H CA 1.120 57.321 56.048 0.256 0.000 1.345 356 H CB 0.128 30.073 29.762 0.304 0.000 1.393 356 H HN 0.075 nan 8.280 nan 0.000 0.520 357 M N 0.225 119.972 119.600 0.245 0.000 2.132 357 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 357 M C 1.952 178.286 176.300 0.056 0.000 1.065 357 M CA 1.487 56.873 55.300 0.144 0.000 1.122 357 M CB -0.766 31.906 32.600 0.121 0.000 1.365 357 M HN 0.396 nan 8.290 nan 0.000 0.411 358 Q N -0.382 119.429 119.800 0.019 0.000 2.124 358 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 358 Q C 1.989 177.927 176.000 -0.104 0.000 0.977 358 Q CA 1.666 57.447 55.803 -0.037 0.000 0.850 358 Q CB -0.082 28.630 28.738 -0.044 0.000 0.901 358 Q HN 0.440 nan 8.270 nan 0.000 0.429 359 E N -0.407 119.677 120.200 -0.194 0.000 2.086 359 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 359 E C 0.689 177.010 176.600 -0.464 0.000 0.975 359 E CA 1.126 57.260 56.400 -0.444 0.000 0.813 359 E CB 0.137 29.364 29.700 -0.789 0.000 0.768 359 E HN 0.372 nan 8.360 nan 0.000 0.457 360 Y N -0.993 119.302 120.300 -0.008 0.000 2.445 360 Y HA 0.493 5.043 4.550 -0.001 0.000 0.247 360 Y C 1.701 177.579 175.900 -0.036 0.000 1.129 360 Y CA 0.190 58.285 58.100 -0.008 0.000 1.251 360 Y CB 0.053 38.525 38.460 0.019 0.000 1.176 360 Y HN 0.137 nan 8.280 nan 0.000 0.522 361 A N 0.088 122.944 122.820 0.060 0.000 1.978 361 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 361 A C 2.207 179.778 177.584 -0.022 0.000 1.170 361 A CA 1.870 53.892 52.037 -0.023 0.000 0.636 361 A CB -1.396 17.580 19.000 -0.040 0.000 0.810 361 A HN 0.691 nan 8.150 nan 0.000 0.448 362 C N -1.027 118.281 119.300 0.013 0.000 2.432 362 C HA 0.065 4.525 4.460 -0.001 0.000 0.280 362 C C 2.607 177.629 174.990 0.054 0.000 1.353 362 C CA 1.138 60.176 59.018 0.033 0.000 1.766 362 C CB -1.189 26.567 27.740 0.027 0.000 1.924 362 C HN 0.707 nan 8.230 nan 0.000 0.509 363 S N -1.897 113.855 115.700 0.086 0.000 2.589 363 S HA 0.320 4.789 4.470 -0.001 0.000 0.235 363 S C 0.256 174.970 174.600 0.190 0.000 1.051 363 S CA 0.006 58.278 58.200 0.119 0.000 0.978 363 S CB -0.456 62.816 63.200 0.120 0.000 0.929 363 S HN 0.657 nan 8.310 nan 0.000 0.523 364 C N 3.222 122.596 119.300 0.124 0.000 2.561 364 C HA 0.728 5.187 4.460 -0.001 0.000 0.319 364 C C -0.129 174.635 174.990 -0.377 0.000 1.198 364 C CA -1.274 57.728 59.018 -0.027 0.000 1.665 364 C CB 1.207 28.908 27.740 -0.065 0.000 2.258 364 C HN 0.733 nan 8.230 nan 0.000 0.493 365 D N 0.518 120.427 120.400 -0.819 0.000 2.360 365 D HA 0.205 4.845 4.640 -0.001 0.000 0.242 365 D C 1.075 176.990 176.300 -0.641 0.000 1.184 365 D CA -0.571 52.795 54.000 -1.057 0.000 0.930 365 D CB 0.720 40.821 40.800 -1.166 0.000 1.161 365 D HN 0.284 nan 8.370 nan 0.000 0.447 366 V N 0.662 120.184 119.914 -0.653 0.000 2.332 366 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 366 V C 1.792 177.345 176.094 -0.902 0.000 1.055 366 V CA 1.985 63.818 62.300 -0.779 0.000 1.038 366 V CB -0.712 30.697 31.823 -0.691 0.000 0.651 366 V HN 0.616 nan 8.190 nan 0.000 0.450 367 E N -0.299 119.560 120.200 -0.569 0.000 2.085 367 E HA -0.310 4.039 4.350 -0.001 0.000 0.194 367 E C 2.171 178.593 176.600 -0.297 0.000 0.994 367 E CA 1.744 57.913 56.400 -0.384 0.000 0.801 367 E CB -0.141 29.428 29.700 -0.218 0.000 0.743 367 E HN 0.857 nan 8.360 nan 0.000 0.453 368 E N 0.912 120.935 120.200 -0.296 0.000 2.072 368 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 368 E C 2.124 178.604 176.600 -0.199 0.000 0.985 368 E CA 0.734 57.002 56.400 -0.221 0.000 0.801 368 E CB -0.035 29.535 29.700 -0.216 0.000 0.750 368 E HN 0.192 nan 8.360 nan 0.000 0.452 369 I N 0.394 120.824 120.570 -0.232 0.000 2.226 369 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 369 I C 1.925 178.087 176.117 0.075 0.000 1.100 369 I CA 0.795 62.045 61.300 -0.083 0.000 1.374 369 I CB -0.321 37.642 38.000 -0.061 0.000 1.057 369 I HN 0.162 nan 8.210 nan 0.000 0.413 370 F N 0.898 120.700 119.950 -0.247 0.000 2.171 370 F HA -0.138 4.389 4.527 -0.001 0.000 0.300 370 F C 2.653 178.290 175.800 -0.272 0.000 1.090 370 F CA 1.122 58.828 58.000 -0.489 0.000 1.293 370 F CB -1.189 37.182 39.000 -1.049 0.000 1.013 370 F HN 0.048 nan 8.300 nan 0.000 0.486 371 R N 0.920 121.418 120.500 -0.003 0.000 2.081 371 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 371 R C 2.150 178.495 176.300 0.075 0.000 1.131 371 R CA 1.530 57.645 56.100 0.026 0.000 0.960 371 R CB -0.119 30.163 30.300 -0.030 0.000 0.856 371 R HN 0.205 nan 8.270 nan 0.000 0.436 372 K N -0.197 120.208 120.400 0.009 0.000 2.057 372 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 372 K C 2.045 178.647 176.600 0.003 0.000 1.049 372 K CA 1.536 57.838 56.287 0.025 0.000 0.931 372 K CB -0.094 32.363 32.500 -0.072 0.000 0.714 372 K HN 0.039 nan 8.250 nan 0.000 0.440 373 V N 1.621 121.453 119.914 -0.137 0.000 2.287 373 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 373 V C 2.280 178.555 176.094 0.303 0.000 1.053 373 V CA 1.747 63.967 62.300 -0.132 0.000 1.027 373 V CB -0.517 31.441 31.823 0.224 0.000 0.646 373 V HN 0.306 nan 8.190 nan 0.000 0.447 374 R N -1.038 119.684 120.500 0.371 0.000 2.091 374 R HA -0.192 4.147 4.340 -0.001 0.000 0.238 374 R C 2.272 178.771 176.300 0.331 0.000 1.136 374 R CA 2.071 58.395 56.100 0.373 0.000 0.959 374 R CB -0.604 29.870 30.300 0.289 0.000 0.856 374 R HN 0.547 nan 8.270 nan 0.000 0.437 375 F N 1.861 121.896 119.950 0.143 0.000 2.161 375 F HA -0.242 4.285 4.527 -0.001 0.000 0.300 375 F C 2.534 178.403 175.800 0.115 0.000 1.089 375 F CA 1.763 59.828 58.000 0.109 0.000 1.282 375 F CB -0.166 38.874 39.000 0.067 0.000 1.010 375 F HN 0.015 nan 8.300 nan 0.000 0.485 376 S N -0.783 115.007 115.700 0.149 0.000 2.474 376 S HA -0.189 4.281 4.470 -0.001 0.000 0.235 376 S C 1.572 176.058 174.600 -0.190 0.000 0.997 376 S CA 0.867 59.060 58.200 -0.012 0.000 0.949 376 S CB -1.179 62.072 63.200 0.085 0.000 0.766 376 S HN 0.359 nan 8.310 nan 0.000 0.517 377 F N 1.574 121.516 119.950 -0.012 0.000 2.765 377 F HA 0.395 4.922 4.527 -0.001 0.000 0.302 377 F C 2.153 177.917 175.800 -0.060 0.000 1.111 377 F CA -0.232 57.764 58.000 -0.006 0.000 1.359 377 F CB -0.112 38.916 39.000 0.046 0.000 1.097 377 F HN 0.258 nan 8.300 nan 0.000 0.577 378 E N 0.175 120.361 120.200 -0.024 0.000 2.085 378 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 378 E C 0.653 177.217 176.600 -0.060 0.000 0.994 378 E CA 0.874 57.222 56.400 -0.086 0.000 0.801 378 E CB 0.115 29.634 29.700 -0.300 0.000 0.743 378 E HN 0.152 nan 8.360 nan 0.000 0.453 379 Q N 1.891 121.635 119.800 -0.093 0.000 2.361 379 Q HA 0.209 4.548 4.340 -0.001 0.000 0.250 379 Q C -2.226 173.764 176.000 -0.017 0.000 1.023 379 Q CA -1.586 54.183 55.803 -0.058 0.000 0.915 379 Q CB 0.963 29.654 28.738 -0.078 0.000 1.238 379 Q HN 0.202 nan 8.270 nan 0.000 0.451 380 P HA 0.110 nan 4.420 nan 0.000 0.280 380 P C -0.345 176.953 177.300 -0.003 0.000 1.244 380 P CA -0.244 62.870 63.100 0.025 0.000 0.784 380 P CB 1.086 32.806 31.700 0.033 0.000 0.913 381 D N 0.838 121.228 120.400 -0.016 0.000 2.607 381 D HA 0.154 4.793 4.640 -0.001 0.000 0.253 381 D C 1.305 177.560 176.300 -0.074 0.000 1.171 381 D CA -0.547 53.422 54.000 -0.052 0.000 1.084 381 D CB -0.061 40.694 40.800 -0.074 0.000 1.203 381 D HN 0.329 nan 8.370 nan 0.000 0.629 382 G N -1.040 107.688 108.800 -0.119 0.000 2.471 382 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.219 382 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.219 382 G C 0.799 175.532 174.900 -0.278 0.000 1.125 382 G CA 0.162 45.173 45.100 -0.150 0.000 0.775 382 G HN 0.299 nan 8.290 nan 0.000 0.548 383 R N 0.444 120.681 120.500 -0.438 0.000 2.477 383 R HA 0.548 4.887 4.340 -0.001 0.000 0.285 383 R C -0.526 175.530 176.300 -0.406 0.000 1.415 383 R CA -0.352 55.173 56.100 -0.957 0.000 1.446 383 R CB 1.456 30.749 30.300 -1.678 0.000 1.110 383 R HN 0.184 nan 8.270 nan 0.000 0.590 384 A N 2.509 125.379 122.820 0.083 0.000 2.303 384 A HA 0.558 4.877 4.320 -0.001 0.000 0.317 384 A C -0.450 177.342 177.584 0.348 0.000 1.149 384 A CA -0.502 51.661 52.037 0.210 0.000 0.822 384 A CB 0.953 20.033 19.000 0.133 0.000 1.131 384 A HN 0.652 nan 8.150 nan 0.000 0.493 385 Q N 0.236 120.167 119.800 0.218 0.000 2.426 385 Q HA 0.625 4.965 4.340 -0.001 0.000 0.278 385 Q C -1.683 174.226 176.000 -0.152 0.000 1.007 385 Q CA -0.874 54.935 55.803 0.010 0.000 0.850 385 Q CB 1.495 30.195 28.738 -0.063 0.000 1.427 385 Q HN 0.590 nan 8.270 nan 0.000 0.391 386 M N 2.282 121.767 119.600 -0.192 0.000 2.022 386 M HA 0.490 4.970 4.480 -0.001 0.000 0.298 386 M C -2.783 173.362 176.300 -0.259 0.000 0.909 386 M CA -1.969 53.225 55.300 -0.177 0.000 0.914 386 M CB 1.568 34.143 32.600 -0.041 0.000 1.486 386 M HN 0.403 nan 8.290 nan 0.000 0.415 387 P HA 0.372 nan 4.420 nan 0.000 0.268 387 P C -1.427 175.843 177.300 -0.049 0.000 1.208 387 P CA -0.123 62.730 63.100 -0.410 0.000 0.777 387 P CB 0.631 32.055 31.700 -0.460 0.000 0.875 388 A N 1.209 124.010 122.820 -0.032 0.000 2.422 388 A HA 0.629 4.949 4.320 -0.001 0.000 0.302 388 A C -0.312 177.431 177.584 0.266 0.000 1.041 388 A CA -0.463 51.648 52.037 0.123 0.000 0.708 388 A CB 0.793 19.794 19.000 0.002 0.000 1.257 388 A HN 0.514 nan 8.150 nan 0.000 0.414 389 T N 0.243 114.948 114.554 0.251 0.000 2.897 389 T HA 0.653 5.002 4.350 -0.001 0.000 0.294 389 T C -0.294 174.475 174.700 0.116 0.000 1.004 389 T CA -0.397 61.824 62.100 0.203 0.000 1.106 389 T CB 1.083 70.013 68.868 0.104 0.000 0.949 389 T HN 0.620 nan 8.240 nan 0.000 0.520 390 E N 0.760 121.026 120.200 0.109 0.000 2.317 390 E HA 0.411 4.761 4.350 -0.001 0.000 0.270 390 E C -0.480 176.153 176.600 0.054 0.000 0.885 390 E CA -1.171 55.263 56.400 0.057 0.000 0.760 390 E CB 1.877 31.592 29.700 0.026 0.000 1.227 390 E HN 0.750 nan 8.360 nan 0.000 0.434 391 R N 0.831 121.345 120.500 0.023 0.000 3.188 391 R HA -0.171 4.169 4.340 -0.001 0.000 0.247 391 R C -1.272 175.058 176.300 0.050 0.000 0.918 391 R CA -0.037 56.067 56.100 0.007 0.000 0.629 391 R CB -1.365 28.908 30.300 -0.044 0.000 1.087 391 R HN 0.190 nan 8.270 nan 0.000 0.462 392 V N 1.726 121.676 119.914 0.061 0.000 2.406 392 V HA 0.209 4.329 4.120 -0.001 0.000 0.272 392 V C 1.300 177.434 176.094 0.066 0.000 1.043 392 V CA 0.577 62.927 62.300 0.084 0.000 0.915 392 V CB 1.544 33.407 31.823 0.066 0.000 0.988 392 V HN 0.539 nan 8.190 nan 0.000 0.466 393 T N 1.760 116.372 114.554 0.096 0.000 3.288 393 T HA 0.393 4.743 4.350 -0.001 0.000 0.293 393 T C 0.062 174.780 174.700 0.030 0.000 1.008 393 T CA -0.331 61.804 62.100 0.058 0.000 0.929 393 T CB -0.310 68.609 68.868 0.086 0.000 1.152 393 T HN 0.280 nan 8.240 nan 0.000 0.517 394 L N 2.974 124.213 121.223 0.027 0.000 2.513 394 L HA 0.216 4.556 4.340 -0.001 0.000 0.272 394 L C 1.867 178.731 176.870 -0.010 0.000 1.187 394 L CA 0.096 54.934 54.840 -0.004 0.000 0.895 394 L CB 0.554 42.613 42.059 -0.001 0.000 1.147 394 L HN 0.465 nan 8.230 nan 0.000 0.483 395 T N -0.357 114.187 114.554 -0.016 0.000 3.022 395 T HA 0.216 4.565 4.350 -0.001 0.000 0.250 395 T C 0.848 175.551 174.700 0.004 0.000 1.060 395 T CA -0.163 61.931 62.100 -0.010 0.000 1.013 395 T CB 0.351 69.211 68.868 -0.013 0.000 0.982 395 T HN 0.511 nan 8.240 nan 0.000 0.508 396 R N -0.662 119.843 120.500 0.009 0.000 2.905 396 R HA 0.679 5.018 4.340 -0.001 0.000 0.260 396 R C -0.985 175.339 176.300 0.040 0.000 1.086 396 R CA -0.955 55.167 56.100 0.036 0.000 0.978 396 R CB 1.168 31.500 30.300 0.053 0.000 1.215 396 R HN 0.116 nan 8.270 nan 0.000 0.480 397 C N 1.573 120.915 119.300 0.071 0.000 2.585 397 C HA 0.254 4.713 4.460 -0.001 0.000 0.406 397 C C -0.240 174.813 174.990 0.106 0.000 1.312 397 C CA -0.338 58.694 59.018 0.023 0.000 1.924 397 C CB -0.803 26.973 27.740 0.060 0.000 2.578 397 C HN 0.497 nan 8.230 nan 0.000 0.580 398 F N 4.667 124.489 119.950 -0.213 0.000 2.303 398 F HA 0.458 4.985 4.527 -0.001 0.000 0.368 398 F C -0.625 174.986 175.800 -0.315 0.000 1.105 398 F CA -1.427 56.473 58.000 -0.167 0.000 1.153 398 F CB -0.372 38.541 39.000 -0.145 0.000 1.362 398 F HN 0.588 nan 8.300 nan 0.000 0.511 399 Y N 5.706 125.854 120.300 -0.254 0.000 2.320 399 Y HA 0.209 4.759 4.550 -0.001 0.000 0.334 399 Y C 0.969 176.449 175.900 -0.700 0.000 1.055 399 Y CA -0.747 56.950 58.100 -0.671 0.000 1.143 399 Y CB 1.270 39.074 38.460 -1.094 0.000 1.193 399 Y HN 0.371 nan 8.280 nan 0.000 0.477 400 L N 2.983 123.881 121.223 -0.541 0.000 2.313 400 L HA -0.037 4.303 4.340 -0.001 0.000 0.214 400 L C 0.362 177.252 176.870 0.033 0.000 1.119 400 L CA 0.774 55.436 54.840 -0.297 0.000 0.809 400 L CB -1.129 40.766 42.059 -0.274 0.000 0.933 400 L HN 0.754 nan 8.230 nan 0.000 0.449 401 F N 0.241 120.234 119.950 0.073 0.000 2.738 401 F HA -0.181 4.345 4.527 -0.001 0.000 0.232 401 F C -1.547 174.327 175.800 0.123 0.000 1.025 401 F CA -0.836 57.237 58.000 0.123 0.000 0.895 401 F CB -1.911 37.167 39.000 0.131 0.000 0.839 401 F HN 0.178 nan 8.300 nan 0.000 0.850 402 P HA 0.260 nan 4.420 nan 0.000 0.267 402 P C 1.066 178.385 177.300 0.032 0.000 1.205 402 P CA 1.444 64.594 63.100 0.084 0.000 0.765 402 P CB 1.295 33.014 31.700 0.030 0.000 0.828 403 G N 1.820 110.600 108.800 -0.033 0.000 2.213 403 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.226 403 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.226 403 G C 0.009 174.708 174.900 -0.335 0.000 0.992 403 G CA -0.092 44.892 45.100 -0.194 0.000 0.632 403 G HN 0.685 nan 8.290 nan 0.000 0.511 404 H N 0.000 119.114 119.070 0.074 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.078 56.048 0.050 0.000 1.023 404 H CB 0.000 29.777 29.762 0.025 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496