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 1rwv_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 -0.005 0.000 1.274 317 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 318 I N -1.245 119.321 120.570 -0.006 0.000 2.577 318 I HA 0.899 5.068 4.170 -0.001 0.000 0.305 318 I C -0.251 175.859 176.117 -0.012 0.000 0.986 318 I CA -0.771 60.525 61.300 -0.008 0.000 1.189 318 I CB 1.603 39.599 38.000 -0.008 0.000 1.355 318 I HN 0.507 nan 8.210 nan 0.000 0.476 319 K N 3.163 123.555 120.400 -0.014 0.000 2.426 319 K HA 0.500 4.820 4.320 -0.001 0.000 0.251 319 K C -1.189 175.394 176.600 -0.029 0.000 0.941 319 K CA -0.751 55.524 56.287 -0.020 0.000 0.808 319 K CB 2.221 34.710 32.500 -0.018 0.000 1.265 319 K HN 0.493 nan 8.250 nan 0.000 0.432 320 K N 1.140 121.514 120.400 -0.043 0.000 2.218 320 K HA 0.608 4.928 4.320 -0.001 0.000 0.276 320 K C -0.913 175.635 176.600 -0.087 0.000 1.022 320 K CA -0.412 55.837 56.287 -0.065 0.000 0.946 320 K CB 1.374 33.824 32.500 -0.083 0.000 1.000 320 K HN 0.597 nan 8.250 nan 0.000 0.468 321 A N 2.573 125.343 122.820 -0.084 0.000 2.435 321 A HA 0.352 4.672 4.320 -0.001 0.000 0.304 321 A C -1.079 176.453 177.584 -0.086 0.000 1.064 321 A CA -0.855 51.134 52.037 -0.080 0.000 0.727 321 A CB 0.638 19.631 19.000 -0.011 0.000 1.284 321 A HN 0.722 nan 8.150 nan 0.000 0.415 322 H N 1.793 120.875 119.070 0.020 0.000 3.034 322 H HA 0.022 4.577 4.556 -0.001 0.000 0.324 322 H C 1.223 176.576 175.328 0.042 0.000 1.015 322 H CA 1.042 57.108 56.048 0.030 0.000 1.429 322 H CB 1.149 30.931 29.762 0.034 0.000 1.429 322 H HN 0.696 nan 8.280 nan 0.000 0.585 323 I N 1.684 122.349 120.570 0.159 0.000 2.394 323 I HA -0.129 4.041 4.170 -0.001 0.000 0.251 323 I C 0.711 176.925 176.117 0.162 0.000 1.136 323 I CA 1.258 62.630 61.300 0.121 0.000 1.425 323 I CB 0.304 38.354 38.000 0.084 0.000 1.079 323 I HN 0.556 nan 8.210 nan 0.000 0.425 324 E N 1.505 121.814 120.200 0.181 0.000 2.255 324 E HA 0.358 4.708 4.350 -0.001 0.000 0.256 324 E C -0.957 175.773 176.600 0.216 0.000 0.887 324 E CA -0.619 55.922 56.400 0.236 0.000 0.782 324 E CB 0.892 30.668 29.700 0.126 0.000 1.214 324 E HN 0.068 nan 8.360 nan 0.000 0.417 325 K N 3.162 123.712 120.400 0.251 0.000 2.575 325 K HA 0.195 4.514 4.320 -0.001 0.000 0.279 325 K C -1.230 175.380 176.600 0.018 0.000 0.969 325 K CA -0.425 55.928 56.287 0.110 0.000 0.868 325 K CB 1.184 33.709 32.500 0.042 0.000 1.457 325 K HN 0.527 nan 8.250 nan 0.000 0.426 326 D N 1.029 121.417 120.400 -0.020 0.000 2.907 326 D HA -0.203 4.437 4.640 -0.001 0.000 0.226 326 D C -0.770 175.412 176.300 -0.196 0.000 1.141 326 D CA 1.074 54.999 54.000 -0.124 0.000 0.779 326 D CB -1.292 39.390 40.800 -0.197 0.000 1.095 326 D HN 0.168 nan 8.370 nan 0.000 0.430 327 F N 0.327 120.272 119.950 -0.008 0.000 2.425 327 F HA 0.663 5.189 4.527 -0.001 0.000 0.331 327 F C 0.648 176.476 175.800 0.048 0.000 1.085 327 F CA -0.786 57.227 58.000 0.022 0.000 1.028 327 F CB 1.645 40.661 39.000 0.026 0.000 1.177 327 F HN -0.059 nan 8.300 nan 0.000 0.487 328 I N 2.154 122.915 120.570 0.319 0.000 2.571 328 I HA 0.687 4.857 4.170 -0.001 0.000 0.289 328 I C -1.491 174.824 176.117 0.330 0.000 1.115 328 I CA -0.395 61.078 61.300 0.289 0.000 1.045 328 I CB 1.266 39.422 38.000 0.261 0.000 1.238 328 I HN 0.637 nan 8.210 nan 0.000 0.424 329 A N 6.598 129.577 122.820 0.265 0.000 2.324 329 A HA 0.778 5.097 4.320 -0.001 0.000 0.330 329 A C -1.606 176.135 177.584 0.263 0.000 1.165 329 A CA -0.345 51.830 52.037 0.229 0.000 0.813 329 A CB 1.082 20.160 19.000 0.130 0.000 1.197 329 A HN 0.574 nan 8.150 nan 0.000 0.484 330 F N 2.324 122.255 119.950 -0.032 0.000 2.496 330 F HA 0.521 5.048 4.527 -0.001 0.000 0.341 330 F C -0.531 175.191 175.800 -0.130 0.000 1.134 330 F CA -1.547 56.352 58.000 -0.169 0.000 0.968 330 F CB 1.024 39.649 39.000 -0.624 0.000 1.205 330 F HN 0.608 nan 8.300 nan 0.000 0.436 331 C N 2.992 122.121 119.300 -0.285 0.000 2.365 331 C HA 0.399 4.859 4.460 -0.001 0.000 0.349 331 C C 1.751 176.024 174.990 -1.194 0.000 1.191 331 C CA -0.009 58.670 59.018 -0.564 0.000 2.114 331 C CB 1.498 29.050 27.740 -0.312 0.000 2.367 331 C HN 0.896 nan 8.230 nan 0.000 0.530 332 S N 0.917 115.806 115.700 -1.353 0.000 2.453 332 S HA 0.012 4.481 4.470 -0.001 0.000 0.231 332 S C 0.565 174.611 174.600 -0.922 0.000 1.005 332 S CA 0.688 57.865 58.200 -1.703 0.000 0.949 332 S CB -0.338 62.222 63.200 -1.067 0.000 0.774 332 S HN 0.986 nan 8.310 nan 0.000 0.510 333 S N 0.405 115.743 115.700 -0.603 0.000 2.705 333 S HA 0.614 5.084 4.470 -0.001 0.000 0.280 333 S C -0.470 173.970 174.600 -0.266 0.000 1.174 333 S CA -0.625 57.346 58.200 -0.382 0.000 0.823 333 S CB 0.864 63.899 63.200 -0.276 0.000 1.162 333 S HN 0.385 nan 8.310 nan 0.000 0.487 334 T N -0.282 114.167 114.554 -0.175 0.000 2.882 334 T HA 0.592 4.941 4.350 -0.001 0.000 0.287 334 T C -2.890 171.746 174.700 -0.107 0.000 1.014 334 T CA -1.507 60.524 62.100 -0.116 0.000 1.049 334 T CB -0.286 68.538 68.868 -0.073 0.000 1.001 334 T HN 0.430 nan 8.240 nan 0.000 0.525 335 P HA 0.158 nan 4.420 nan 0.000 0.265 335 P C 0.223 177.483 177.300 -0.067 0.000 1.187 335 P CA 0.585 63.640 63.100 -0.075 0.000 0.766 335 P CB 0.129 31.795 31.700 -0.057 0.000 0.820 336 D N -0.503 119.855 120.400 -0.070 0.000 2.553 336 D HA -0.140 4.499 4.640 -0.001 0.000 0.178 336 D C -0.328 175.929 176.300 -0.072 0.000 0.951 336 D CA 1.176 55.138 54.000 -0.062 0.000 1.015 336 D CB -1.586 39.186 40.800 -0.046 0.000 1.069 336 D HN 0.531 nan 8.370 nan 0.000 0.463 337 N N -0.228 118.420 118.700 -0.088 0.000 2.384 337 N HA 0.511 5.251 4.740 -0.001 0.000 0.301 337 N C -0.036 175.394 175.510 -0.135 0.000 1.133 337 N CA -0.732 52.263 53.050 -0.092 0.000 0.853 337 N CB 2.519 40.964 38.487 -0.071 0.000 1.241 337 N HN -0.020 nan 8.380 nan 0.000 0.502 338 V N -0.976 118.848 119.914 -0.150 0.000 3.003 338 V HA 0.535 4.655 4.120 -0.001 0.000 0.305 338 V C -0.015 175.922 176.094 -0.262 0.000 1.078 338 V CA -0.157 61.990 62.300 -0.255 0.000 1.083 338 V CB 1.258 32.847 31.823 -0.391 0.000 1.039 338 V HN 0.555 nan 8.190 nan 0.000 0.481 339 S N 1.905 117.410 115.700 -0.324 0.000 2.526 339 S HA 0.636 5.106 4.470 -0.001 0.000 0.293 339 S C -1.132 173.311 174.600 -0.261 0.000 1.092 339 S CA -0.396 57.668 58.200 -0.227 0.000 0.980 339 S CB 1.322 64.390 63.200 -0.219 0.000 1.048 339 S HN 0.787 nan 8.310 nan 0.000 0.483 340 W N 1.845 123.140 121.300 -0.008 0.000 2.448 340 W HA 0.713 5.372 4.660 -0.000 0.000 0.339 340 W C 0.570 177.130 176.519 0.067 0.000 1.124 340 W CA -0.607 56.762 57.345 0.039 0.000 1.262 340 W CB 0.772 30.276 29.460 0.074 0.000 1.251 340 W HN 0.424 nan 8.180 nan 0.000 0.597 341 R N 1.670 122.371 120.500 0.334 0.000 2.584 341 R HA 0.277 4.616 4.340 -0.001 0.000 0.276 341 R C -1.811 174.644 176.300 0.259 0.000 1.046 341 R CA -0.934 55.308 56.100 0.236 0.000 0.906 341 R CB 1.405 31.776 30.300 0.118 0.000 1.215 341 R HN 0.725 nan 8.270 nan 0.000 0.449 342 H N 4.471 123.627 119.070 0.142 0.000 2.459 342 H HA 0.352 4.908 4.556 -0.001 0.000 0.332 342 H C -1.803 173.571 175.328 0.077 0.000 1.094 342 H CA -1.880 54.233 56.048 0.109 0.000 1.224 342 H CB 2.128 31.941 29.762 0.086 0.000 1.449 342 H HN 0.403 nan 8.280 nan 0.000 0.484 343 P HA -0.152 nan 4.420 nan 0.000 0.219 343 P C 0.828 178.177 177.300 0.082 0.000 1.146 343 P CA 1.908 64.982 63.100 -0.043 0.000 0.808 343 P CB 0.374 31.996 31.700 -0.130 0.000 0.779 344 T N -6.970 107.737 114.554 0.255 0.000 2.964 344 T HA 0.194 4.543 4.350 -0.001 0.000 0.249 344 T C 1.481 176.300 174.700 0.197 0.000 1.000 344 T CA 0.039 62.269 62.100 0.218 0.000 0.992 344 T CB -0.359 68.624 68.868 0.191 0.000 1.087 344 T HN -0.183 nan 8.240 nan 0.000 0.489 345 M N 1.472 121.237 119.600 0.275 0.000 2.509 345 M HA 0.358 4.837 4.480 -0.001 0.000 0.250 345 M C 1.525 177.885 176.300 0.100 0.000 1.132 345 M CA 0.807 56.147 55.300 0.067 0.000 1.080 345 M CB -0.756 31.735 32.600 -0.181 0.000 1.408 345 M HN 0.650 nan 8.290 nan 0.000 0.484 346 G N 0.425 109.321 108.800 0.160 0.000 2.660 346 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 346 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 346 G C -0.622 174.374 174.900 0.160 0.000 1.345 346 G CA -0.555 44.624 45.100 0.131 0.000 0.877 346 G HN 0.324 nan 8.290 nan 0.000 0.549 347 S N -0.478 115.307 115.700 0.142 0.000 2.499 347 S HA 0.362 4.832 4.470 -0.001 0.000 0.275 347 S C 1.470 176.189 174.600 0.200 0.000 1.257 347 S CA 0.223 58.530 58.200 0.179 0.000 1.050 347 S CB 1.592 64.889 63.200 0.162 0.000 0.937 347 S HN 1.669 nan 8.310 nan 0.000 0.490 348 V N 4.808 124.879 119.914 0.261 0.000 2.392 348 V HA -0.173 3.947 4.120 -0.001 0.000 0.249 348 V C 1.641 177.971 176.094 0.394 0.000 1.059 348 V CA 2.060 64.533 62.300 0.289 0.000 1.051 348 V CB -0.679 31.344 31.823 0.333 0.000 0.658 348 V HN 0.910 nan 8.190 nan 0.000 0.455 349 F N 0.492 120.597 119.950 0.258 0.000 2.126 349 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 349 F C 2.060 177.916 175.800 0.093 0.000 1.096 349 F CA 2.135 60.221 58.000 0.144 0.000 1.255 349 F CB -0.323 38.596 39.000 -0.135 0.000 0.997 349 F HN 0.144 nan 8.300 nan 0.000 0.479 350 I N 0.840 121.374 120.570 -0.061 0.000 2.163 350 I HA -0.182 3.988 4.170 -0.001 0.000 0.240 350 I C 2.850 178.919 176.117 -0.080 0.000 1.081 350 I CA 1.574 62.779 61.300 -0.158 0.000 1.353 350 I CB -2.253 35.751 38.000 0.006 0.000 1.054 350 I HN 0.309 nan 8.210 nan 0.000 0.407 351 G N 0.379 109.190 108.800 0.019 0.000 2.440 351 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.218 351 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.218 351 G C 1.898 176.832 174.900 0.055 0.000 1.154 351 G CA 0.739 45.862 45.100 0.037 0.000 0.767 351 G HN 0.204 nan 8.290 nan 0.000 0.552 352 R N -0.256 120.296 120.500 0.087 0.000 2.081 352 R HA 0.050 4.390 4.340 -0.001 0.000 0.235 352 R C 2.436 178.859 176.300 0.205 0.000 1.131 352 R CA 0.955 57.157 56.100 0.169 0.000 0.960 352 R CB -0.823 29.595 30.300 0.196 0.000 0.856 352 R HN 0.383 nan 8.270 nan 0.000 0.436 353 L N 0.104 121.324 121.223 -0.005 0.000 2.046 353 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 353 L C 1.874 178.806 176.870 0.102 0.000 1.077 353 L CA 1.697 56.533 54.840 -0.006 0.000 0.747 353 L CB -0.378 41.496 42.059 -0.308 0.000 0.896 353 L HN 0.225 nan 8.230 nan 0.000 0.432 354 I N -0.405 120.194 120.570 0.050 0.000 2.127 354 I HA -0.313 3.856 4.170 -0.001 0.000 0.241 354 I C 2.445 178.608 176.117 0.076 0.000 1.075 354 I CA 1.638 62.972 61.300 0.057 0.000 1.334 354 I CB -0.401 37.616 38.000 0.028 0.000 1.040 354 I HN 0.319 nan 8.210 nan 0.000 0.405 355 E N -0.185 120.066 120.200 0.086 0.000 2.058 355 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 355 E C 2.155 178.769 176.600 0.024 0.000 0.997 355 E CA 1.670 58.091 56.400 0.035 0.000 0.801 355 E CB -0.129 29.586 29.700 0.024 0.000 0.746 355 E HN 0.550 nan 8.360 nan 0.000 0.450 356 H N -0.826 118.314 119.070 0.117 0.000 2.389 356 H HA -0.027 4.528 4.556 -0.001 0.000 0.299 356 H C 1.936 177.389 175.328 0.209 0.000 1.081 356 H CA 1.179 57.377 56.048 0.250 0.000 1.345 356 H CB 0.111 30.056 29.762 0.306 0.000 1.393 356 H HN 0.093 nan 8.280 nan 0.000 0.520 357 M N 0.321 120.066 119.600 0.242 0.000 2.086 357 M HA -0.187 4.292 4.480 -0.001 0.000 0.261 357 M C 2.029 178.359 176.300 0.051 0.000 1.067 357 M CA 1.569 56.950 55.300 0.135 0.000 1.116 357 M CB -0.840 31.825 32.600 0.109 0.000 1.348 357 M HN 0.402 nan 8.290 nan 0.000 0.407 358 Q N -0.403 119.407 119.800 0.017 0.000 2.096 358 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 358 Q C 1.980 177.918 176.000 -0.104 0.000 0.982 358 Q CA 1.951 57.732 55.803 -0.037 0.000 0.850 358 Q CB -0.141 28.572 28.738 -0.042 0.000 0.901 358 Q HN 0.505 nan 8.270 nan 0.000 0.422 359 E N -0.602 119.479 120.200 -0.198 0.000 2.076 359 E HA -0.134 4.216 4.350 -0.001 0.000 0.190 359 E C 0.731 177.043 176.600 -0.481 0.000 0.979 359 E CA 1.023 57.152 56.400 -0.453 0.000 0.807 359 E CB 0.176 29.395 29.700 -0.800 0.000 0.761 359 E HN 0.371 nan 8.360 nan 0.000 0.454 360 Y N -1.150 119.141 120.300 -0.015 0.000 2.445 360 Y HA 0.481 5.031 4.550 -0.001 0.000 0.247 360 Y C 1.687 177.558 175.900 -0.048 0.000 1.129 360 Y CA 0.151 58.239 58.100 -0.019 0.000 1.251 360 Y CB 0.130 38.592 38.460 0.004 0.000 1.176 360 Y HN 0.137 nan 8.280 nan 0.000 0.522 361 A N 0.100 122.952 122.820 0.053 0.000 1.978 361 A HA -0.248 4.072 4.320 -0.001 0.000 0.220 361 A C 2.198 179.767 177.584 -0.025 0.000 1.170 361 A CA 1.902 53.920 52.037 -0.033 0.000 0.636 361 A CB -1.402 17.571 19.000 -0.046 0.000 0.810 361 A HN 0.689 nan 8.150 nan 0.000 0.448 362 C N -1.067 118.241 119.300 0.013 0.000 2.432 362 C HA 0.081 4.541 4.460 -0.001 0.000 0.280 362 C C 2.593 177.616 174.990 0.055 0.000 1.353 362 C CA 1.109 60.149 59.018 0.036 0.000 1.766 362 C CB -1.172 26.587 27.740 0.032 0.000 1.924 362 C HN 0.707 nan 8.230 nan 0.000 0.509 363 S N -1.827 113.926 115.700 0.088 0.000 2.593 363 S HA 0.316 4.785 4.470 -0.001 0.000 0.235 363 S C 0.262 174.981 174.600 0.198 0.000 1.059 363 S CA 0.034 58.308 58.200 0.124 0.000 0.953 363 S CB -0.449 62.825 63.200 0.124 0.000 0.897 363 S HN 0.653 nan 8.310 nan 0.000 0.507 364 C N 3.260 122.628 119.300 0.112 0.000 2.561 364 C HA 0.727 5.186 4.460 -0.001 0.000 0.319 364 C C -0.156 174.554 174.990 -0.466 0.000 1.198 364 C CA -1.304 57.674 59.018 -0.067 0.000 1.665 364 C CB 1.143 28.823 27.740 -0.102 0.000 2.258 364 C HN 0.733 nan 8.230 nan 0.000 0.493 365 D N 0.484 120.310 120.400 -0.957 0.000 2.357 365 D HA 0.249 4.889 4.640 -0.001 0.000 0.242 365 D C 1.220 177.106 176.300 -0.690 0.000 1.153 365 D CA -0.507 52.809 54.000 -1.140 0.000 0.918 365 D CB 0.741 40.836 40.800 -1.175 0.000 1.181 365 D HN 0.420 nan 8.370 nan 0.000 0.435 366 V N -0.978 118.519 119.914 -0.696 0.000 2.392 366 V HA -0.250 3.870 4.120 -0.001 0.000 0.249 366 V C 1.946 177.404 176.094 -1.060 0.000 1.059 366 V CA 1.951 63.745 62.300 -0.842 0.000 1.051 366 V CB -1.078 30.258 31.823 -0.812 0.000 0.658 366 V HN 0.720 nan 8.190 nan 0.000 0.455 367 E N 0.353 120.145 120.200 -0.680 0.000 2.077 367 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 367 E C 2.314 178.700 176.600 -0.355 0.000 0.989 367 E CA 1.737 57.854 56.400 -0.472 0.000 0.800 367 E CB -0.154 29.392 29.700 -0.257 0.000 0.746 367 E HN 0.797 nan 8.360 nan 0.000 0.452 368 E N 0.181 120.178 120.200 -0.337 0.000 2.077 368 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 368 E C 2.180 178.639 176.600 -0.236 0.000 0.989 368 E CA 1.137 57.384 56.400 -0.255 0.000 0.800 368 E CB -0.109 29.439 29.700 -0.253 0.000 0.746 368 E HN 0.345 nan 8.360 nan 0.000 0.452 369 I N 0.581 120.984 120.570 -0.279 0.000 2.163 369 I HA -0.270 3.899 4.170 -0.001 0.000 0.243 369 I C 2.090 178.219 176.117 0.021 0.000 1.085 369 I CA 0.924 62.148 61.300 -0.126 0.000 1.347 369 I CB -0.278 37.658 38.000 -0.105 0.000 1.044 369 I HN 0.052 nan 8.210 nan 0.000 0.408 370 F N 0.920 120.688 119.950 -0.303 0.000 2.134 370 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 370 F C 2.667 178.290 175.800 -0.295 0.000 1.097 370 F CA 1.209 58.851 58.000 -0.598 0.000 1.264 370 F CB -1.231 37.073 39.000 -1.160 0.000 1.001 370 F HN 0.060 nan 8.300 nan 0.000 0.479 371 R N 0.952 121.445 120.500 -0.011 0.000 2.081 371 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 371 R C 2.126 178.477 176.300 0.086 0.000 1.131 371 R CA 1.580 57.702 56.100 0.037 0.000 0.960 371 R CB -0.151 30.135 30.300 -0.024 0.000 0.856 371 R HN 0.210 nan 8.270 nan 0.000 0.436 372 K N -0.187 120.220 120.400 0.011 0.000 2.097 372 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 372 K C 2.034 178.649 176.600 0.025 0.000 1.049 372 K CA 1.503 57.811 56.287 0.034 0.000 0.933 372 K CB -0.045 32.413 32.500 -0.069 0.000 0.717 372 K HN 0.039 nan 8.250 nan 0.000 0.442 373 V N 1.374 121.230 119.914 -0.097 0.000 2.287 373 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 373 V C 2.313 178.605 176.094 0.329 0.000 1.053 373 V CA 1.662 63.907 62.300 -0.093 0.000 1.027 373 V CB -0.488 31.486 31.823 0.251 0.000 0.646 373 V HN 0.297 nan 8.190 nan 0.000 0.447 374 R N -1.051 119.689 120.500 0.400 0.000 2.096 374 R HA -0.222 4.118 4.340 -0.001 0.000 0.240 374 R C 2.275 178.783 176.300 0.348 0.000 1.139 374 R CA 2.294 58.625 56.100 0.385 0.000 0.952 374 R CB -0.593 29.890 30.300 0.305 0.000 0.854 374 R HN 0.551 nan 8.270 nan 0.000 0.436 375 F N 1.500 121.541 119.950 0.152 0.000 2.161 375 F HA -0.269 4.258 4.527 -0.001 0.000 0.300 375 F C 2.556 178.425 175.800 0.116 0.000 1.089 375 F CA 1.868 59.936 58.000 0.112 0.000 1.282 375 F CB -0.214 38.828 39.000 0.070 0.000 1.010 375 F HN 0.050 nan 8.300 nan 0.000 0.485 376 S N -0.751 115.045 115.700 0.160 0.000 2.474 376 S HA -0.196 4.274 4.470 -0.001 0.000 0.235 376 S C 1.589 176.070 174.600 -0.198 0.000 0.997 376 S CA 0.948 59.139 58.200 -0.014 0.000 0.949 376 S CB -1.176 62.064 63.200 0.066 0.000 0.766 376 S HN 0.371 nan 8.310 nan 0.000 0.517 377 F N 1.629 121.568 119.950 -0.018 0.000 2.727 377 F HA 0.373 4.899 4.527 -0.001 0.000 0.302 377 F C 2.138 177.897 175.800 -0.069 0.000 1.097 377 F CA -0.061 57.927 58.000 -0.019 0.000 1.330 377 F CB -0.121 38.897 39.000 0.030 0.000 1.084 377 F HN 0.274 nan 8.300 nan 0.000 0.578 378 E N 0.351 120.540 120.200 -0.019 0.000 2.070 378 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 378 E C 0.648 177.207 176.600 -0.068 0.000 1.004 378 E CA 1.006 57.355 56.400 -0.085 0.000 0.805 378 E CB 0.057 29.581 29.700 -0.293 0.000 0.744 378 E HN 0.138 nan 8.360 nan 0.000 0.451 379 Q N 1.835 121.571 119.800 -0.106 0.000 2.323 379 Q HA 0.215 4.555 4.340 -0.001 0.000 0.257 379 Q C -2.221 173.758 176.000 -0.034 0.000 1.022 379 Q CA -1.741 54.018 55.803 -0.073 0.000 0.919 379 Q CB 1.051 29.732 28.738 -0.095 0.000 1.220 379 Q HN 0.218 nan 8.270 nan 0.000 0.427 380 P HA 0.120 nan 4.420 nan 0.000 0.286 380 P C -0.734 176.553 177.300 -0.023 0.000 1.269 380 P CA -0.322 62.781 63.100 0.004 0.000 0.787 380 P CB 0.892 32.601 31.700 0.015 0.000 0.920 381 D N 0.715 121.090 120.400 -0.042 0.000 2.538 381 D HA 0.335 4.975 4.640 -0.001 0.000 0.262 381 D C 1.673 177.918 176.300 -0.091 0.000 1.186 381 D CA -0.684 53.273 54.000 -0.072 0.000 1.090 381 D CB -0.495 40.247 40.800 -0.097 0.000 1.187 381 D HN 0.208 nan 8.370 nan 0.000 0.614 382 G N -1.432 107.286 108.800 -0.137 0.000 2.443 382 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.219 382 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.219 382 G C 0.484 175.202 174.900 -0.304 0.000 1.131 382 G CA 0.097 45.099 45.100 -0.163 0.000 0.775 382 G HN 0.273 nan 8.290 nan 0.000 0.547 383 R N 0.722 120.929 120.500 -0.488 0.000 3.057 383 R HA 0.545 4.885 4.340 -0.001 0.000 0.291 383 R C -0.399 175.660 176.300 -0.402 0.000 1.394 383 R CA -0.333 55.156 56.100 -1.017 0.000 1.630 383 R CB 0.738 30.078 30.300 -1.601 0.000 1.268 383 R HN 0.144 nan 8.270 nan 0.000 0.621 384 A N 2.435 125.237 122.820 -0.030 0.000 2.363 384 A HA 0.377 4.696 4.320 -0.001 0.000 0.270 384 A C 0.165 177.880 177.584 0.219 0.000 1.121 384 A CA -0.281 51.822 52.037 0.109 0.000 0.800 384 A CB 0.657 19.705 19.000 0.080 0.000 1.052 384 A HN 0.667 nan 8.150 nan 0.000 0.493 385 Q N 0.833 120.733 119.800 0.168 0.000 2.472 385 Q HA 0.660 4.999 4.340 -0.001 0.000 0.281 385 Q C -1.675 174.239 176.000 -0.144 0.000 0.997 385 Q CA -0.945 54.863 55.803 0.010 0.000 0.828 385 Q CB 1.462 30.183 28.738 -0.028 0.000 1.443 385 Q HN 0.546 nan 8.270 nan 0.000 0.390 386 M N 2.111 121.592 119.600 -0.199 0.000 1.999 386 M HA 0.478 4.958 4.480 -0.001 0.000 0.299 386 M C -2.777 173.362 176.300 -0.269 0.000 0.900 386 M CA -2.130 53.063 55.300 -0.179 0.000 0.904 386 M CB 1.468 34.039 32.600 -0.048 0.000 1.477 386 M HN 0.402 nan 8.290 nan 0.000 0.403 387 P HA 0.176 nan 4.420 nan 0.000 0.265 387 P C -0.985 176.256 177.300 -0.097 0.000 1.187 387 P CA 0.258 63.077 63.100 -0.469 0.000 0.766 387 P CB 0.475 31.887 31.700 -0.481 0.000 0.820 388 T N 1.922 116.414 114.554 -0.104 0.000 2.841 388 T HA 0.338 4.687 4.350 -0.001 0.000 0.285 388 T C -0.334 174.519 174.700 0.255 0.000 0.991 388 T CA -0.490 61.659 62.100 0.082 0.000 0.966 388 T CB 0.827 69.677 68.868 -0.030 0.000 0.962 388 T HN 0.130 nan 8.240 nan 0.000 0.438 389 T N 4.359 119.081 114.554 0.281 0.000 2.817 389 T HA 0.361 4.710 4.350 -0.001 0.000 0.293 389 T C -0.099 174.683 174.700 0.137 0.000 0.964 389 T CA -0.546 61.697 62.100 0.239 0.000 1.085 389 T CB 0.542 69.494 68.868 0.141 0.000 0.921 389 T HN 0.460 nan 8.240 nan 0.000 0.502 390 E N 1.872 122.149 120.200 0.129 0.000 2.288 390 E HA 0.330 4.680 4.350 -0.001 0.000 0.268 390 E C -0.230 176.410 176.600 0.067 0.000 0.885 390 E CA -0.986 55.456 56.400 0.071 0.000 0.767 390 E CB 1.769 31.492 29.700 0.038 0.000 1.220 390 E HN 0.519 nan 8.360 nan 0.000 0.427 391 R N 0.806 121.326 120.500 0.033 0.000 3.158 391 R HA -0.162 4.177 4.340 -0.001 0.000 0.244 391 R C -0.913 175.422 176.300 0.058 0.000 0.900 391 R CA 0.037 56.146 56.100 0.016 0.000 0.618 391 R CB -1.378 28.899 30.300 -0.038 0.000 1.061 391 R HN 0.235 nan 8.270 nan 0.000 0.471 392 V N 1.778 121.733 119.914 0.067 0.000 2.408 392 V HA 0.141 4.261 4.120 -0.001 0.000 0.267 392 V C 1.368 177.503 176.094 0.069 0.000 1.047 392 V CA 0.631 62.983 62.300 0.087 0.000 0.937 392 V CB 1.482 33.345 31.823 0.067 0.000 0.999 392 V HN 0.531 nan 8.190 nan 0.000 0.472 393 T N 1.903 116.518 114.554 0.100 0.000 3.296 393 T HA 0.395 4.745 4.350 -0.001 0.000 0.285 393 T C 0.064 174.783 174.700 0.031 0.000 1.014 393 T CA -0.337 61.800 62.100 0.061 0.000 0.920 393 T CB -0.312 68.610 68.868 0.090 0.000 1.143 393 T HN 0.299 nan 8.240 nan 0.000 0.522 394 L N 3.007 124.248 121.223 0.029 0.000 2.477 394 L HA 0.222 4.561 4.340 -0.001 0.000 0.272 394 L C 1.879 178.742 176.870 -0.011 0.000 1.157 394 L CA -0.080 54.757 54.840 -0.004 0.000 0.889 394 L CB 0.490 42.549 42.059 0.001 0.000 1.158 394 L HN 0.445 nan 8.230 nan 0.000 0.473 395 T N -0.226 114.316 114.554 -0.020 0.000 3.044 395 T HA 0.180 4.529 4.350 -0.001 0.000 0.250 395 T C 0.867 175.567 174.700 0.001 0.000 1.081 395 T CA -0.042 62.050 62.100 -0.014 0.000 1.040 395 T CB 0.292 69.148 68.868 -0.019 0.000 0.962 395 T HN 0.509 nan 8.240 nan 0.000 0.506 396 R N -0.690 119.814 120.500 0.007 0.000 2.888 396 R HA 0.664 5.003 4.340 -0.001 0.000 0.264 396 R C -1.003 175.321 176.300 0.041 0.000 1.045 396 R CA -0.945 55.176 56.100 0.034 0.000 0.962 396 R CB 1.187 31.516 30.300 0.049 0.000 1.210 396 R HN 0.113 nan 8.270 nan 0.000 0.479 397 C N 1.655 121.001 119.300 0.076 0.000 2.585 397 C HA 0.231 4.690 4.460 -0.001 0.000 0.406 397 C C -0.194 174.866 174.990 0.117 0.000 1.312 397 C CA -0.334 58.706 59.018 0.036 0.000 1.924 397 C CB -0.866 26.934 27.740 0.100 0.000 2.578 397 C HN 0.484 nan 8.230 nan 0.000 0.580 398 F N 4.841 124.665 119.950 -0.210 0.000 2.334 398 F HA 0.437 4.964 4.527 -0.001 0.000 0.365 398 F C -0.525 175.077 175.800 -0.329 0.000 1.124 398 F CA -1.452 56.444 58.000 -0.173 0.000 1.166 398 F CB -0.455 38.450 39.000 -0.158 0.000 1.355 398 F HN 0.580 nan 8.300 nan 0.000 0.532 399 Y N 5.594 125.776 120.300 -0.198 0.000 2.313 399 Y HA 0.203 4.753 4.550 -0.001 0.000 0.332 399 Y C 0.916 176.429 175.900 -0.646 0.000 1.071 399 Y CA -0.712 57.011 58.100 -0.628 0.000 1.169 399 Y CB 1.240 39.065 38.460 -1.059 0.000 1.192 399 Y HN 0.357 nan 8.280 nan 0.000 0.487 400 L N 2.857 123.774 121.223 -0.511 0.000 2.313 400 L HA -0.013 4.326 4.340 -0.001 0.000 0.214 400 L C 0.404 177.302 176.870 0.047 0.000 1.119 400 L CA 0.706 55.374 54.840 -0.286 0.000 0.809 400 L CB -1.224 40.670 42.059 -0.275 0.000 0.933 400 L HN 0.747 nan 8.230 nan 0.000 0.449 401 F N -0.029 119.965 119.950 0.073 0.000 2.829 401 F HA -0.188 4.338 4.527 -0.001 0.000 0.237 401 F C -1.560 174.318 175.800 0.129 0.000 1.017 401 F CA -0.802 57.264 58.000 0.110 0.000 0.882 401 F CB -1.998 37.065 39.000 0.105 0.000 0.795 401 F HN 0.177 nan 8.300 nan 0.000 0.848 402 P HA 0.252 nan 4.420 nan 0.000 0.264 402 P C 1.087 178.448 177.300 0.102 0.000 1.193 402 P CA 1.545 64.715 63.100 0.116 0.000 0.763 402 P CB 1.217 32.949 31.700 0.053 0.000 0.810 403 G N 1.666 110.478 108.800 0.021 0.000 2.213 403 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.226 403 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.226 403 G C 0.020 174.730 174.900 -0.317 0.000 0.992 403 G CA -0.040 44.976 45.100 -0.141 0.000 0.632 403 G HN 0.687 nan 8.290 nan 0.000 0.511 404 H N 0.000 119.115 119.070 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 56.077 56.048 0.049 0.000 1.023 404 H CB 0.000 29.773 29.762 0.018 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496