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 3k82_1_A DATA FIRST_RESID 305 DATA SEQUENCE EDIPREPRRI VIHRGSTGLG FNIVGGEXGE GIFISFILAG GPADLSGELR DATA SEQUENCE KGDQILSVNG VDLRNASHEQ AAIALKNAGQ TVTIIAQYKP EEYSRFEA 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 305 E HA 0.000 nan 4.350 nan 0.000 0.291 305 E C 0.000 176.587 176.600 -0.022 0.000 1.382 305 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 305 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 306 D N 0.478 120.853 120.400 -0.042 0.000 2.342 306 D HA 0.224 4.857 4.640 -0.011 0.000 0.221 306 D C -0.268 175.997 176.300 -0.057 0.000 1.101 306 D CA 0.276 54.252 54.000 -0.041 0.000 0.837 306 D CB 0.028 40.804 40.800 -0.041 0.000 0.938 306 D HN 0.143 nan 8.370 nan 0.000 0.508 307 I N 3.105 123.627 120.570 -0.079 0.000 2.337 307 I HA 0.167 4.330 4.170 -0.011 0.000 0.291 307 I C -1.707 174.400 176.117 -0.018 0.000 1.046 307 I CA -1.488 59.748 61.300 -0.107 0.000 1.324 307 I CB 0.642 38.466 38.000 -0.293 0.000 1.409 307 I HN -0.195 nan 8.210 nan 0.000 0.494 308 P HA 0.250 nan 4.420 nan 0.000 0.276 308 P C 0.374 177.714 177.300 0.067 0.000 1.261 308 P CA -0.721 62.395 63.100 0.027 0.000 0.800 308 P CB 1.043 32.749 31.700 0.010 0.000 1.066 309 R N -0.062 120.476 120.500 0.064 0.000 2.119 309 R HA 0.008 4.341 4.340 -0.011 0.000 0.222 309 R C 0.474 176.808 176.300 0.057 0.000 1.088 309 R CA 0.785 56.929 56.100 0.075 0.000 0.984 309 R CB 0.199 30.530 30.300 0.052 0.000 0.884 309 R HN 0.532 nan 8.270 nan 0.000 0.447 310 E N 0.922 121.144 120.200 0.036 0.000 2.314 310 E HA 0.208 4.552 4.350 -0.011 0.000 0.262 310 E C -2.391 174.219 176.600 0.016 0.000 1.093 310 E CA -2.353 54.060 56.400 0.022 0.000 0.908 310 E CB 0.646 30.354 29.700 0.013 0.000 1.091 310 E HN 0.113 nan 8.360 nan 0.000 0.425 311 P HA -0.041 nan 4.420 nan 0.000 0.266 311 P C -1.015 176.277 177.300 -0.013 0.000 1.195 311 P CA 0.542 63.637 63.100 -0.008 0.000 0.768 311 P CB 0.424 32.115 31.700 -0.015 0.000 0.838 312 R N 1.447 121.933 120.500 -0.023 0.000 2.837 312 R HA 0.649 4.982 4.340 -0.011 0.000 0.271 312 R C -0.641 175.636 176.300 -0.038 0.000 0.993 312 R CA -1.179 54.903 56.100 -0.029 0.000 0.931 312 R CB 1.985 32.265 30.300 -0.034 0.000 1.206 312 R HN 0.316 nan 8.270 nan 0.000 0.474 313 R N 2.086 122.565 120.500 -0.035 0.000 2.255 313 R HA 0.401 4.734 4.340 -0.011 0.000 0.326 313 R C -1.204 175.071 176.300 -0.040 0.000 0.986 313 R CA -0.565 55.513 56.100 -0.037 0.000 0.847 313 R CB 0.754 31.037 30.300 -0.028 0.000 1.111 313 R HN 0.595 nan 8.270 nan 0.000 0.452 314 I N 4.425 124.966 120.570 -0.047 0.000 2.436 314 I HA 0.249 4.413 4.170 -0.011 0.000 0.289 314 I C -0.552 175.539 176.117 -0.043 0.000 1.010 314 I CA -0.737 60.535 61.300 -0.046 0.000 1.098 314 I CB 2.180 40.142 38.000 -0.064 0.000 1.266 314 I HN 0.233 nan 8.210 nan 0.000 0.434 315 V N 6.636 126.528 119.914 -0.038 0.000 2.394 315 V HA 0.477 4.590 4.120 -0.011 0.000 0.282 315 V C -0.143 175.912 176.094 -0.066 0.000 1.031 315 V CA -0.470 61.790 62.300 -0.067 0.000 0.881 315 V CB 1.365 33.150 31.823 -0.063 0.000 0.982 315 V HN 0.372 nan 8.190 nan 0.000 0.451 316 I N 4.216 124.719 120.570 -0.112 0.000 2.569 316 I HA 0.492 4.656 4.170 -0.011 0.000 0.296 316 I C -0.077 175.915 176.117 -0.210 0.000 1.028 316 I CA -0.804 60.467 61.300 -0.048 0.000 1.082 316 I CB 1.892 39.923 38.000 0.052 0.000 1.264 316 I HN 0.561 nan 8.210 nan 0.000 0.429 317 H N 4.662 123.749 119.070 0.027 0.000 2.481 317 H HA 0.343 4.891 4.556 -0.013 0.000 0.333 317 H C 0.001 175.338 175.328 0.015 0.000 1.066 317 H CA -0.709 55.350 56.048 0.017 0.000 1.209 317 H CB 1.976 31.744 29.762 0.011 0.000 1.445 317 H HN 0.419 nan 8.280 nan 0.000 0.488 318 R N 1.651 122.203 120.500 0.087 0.000 2.590 318 R HA 0.246 4.579 4.340 -0.011 0.000 0.274 318 R C 0.104 176.436 176.300 0.055 0.000 1.061 318 R CA 0.102 56.229 56.100 0.046 0.000 1.081 318 R CB 0.436 30.745 30.300 0.016 0.000 0.984 318 R HN 0.837 nan 8.270 nan 0.000 0.448 319 G N -0.308 108.512 108.800 0.033 0.000 3.183 319 G HA2 0.050 4.004 3.960 -0.011 0.000 0.247 319 G HA3 0.050 4.004 3.960 -0.011 0.000 0.247 319 G C 0.118 175.026 174.900 0.013 0.000 1.211 319 G CA -0.076 45.039 45.100 0.026 0.000 0.835 319 G HN 0.543 nan 8.290 nan 0.000 0.604 320 S N -0.944 114.764 115.700 0.013 0.000 2.442 320 S HA -0.095 4.368 4.470 -0.011 0.000 0.236 320 S C 1.693 176.298 174.600 0.008 0.000 1.007 320 S CA 2.271 60.476 58.200 0.009 0.000 0.965 320 S CB -0.465 62.741 63.200 0.011 0.000 0.773 320 S HN 0.986 nan 8.310 nan 0.000 0.504 321 T N -1.278 113.283 114.554 0.011 0.000 3.269 321 T HA 0.598 4.941 4.350 -0.011 0.000 0.269 321 T C 1.078 175.773 174.700 -0.007 0.000 0.993 321 T CA 0.217 62.325 62.100 0.013 0.000 0.909 321 T CB -0.171 68.718 68.868 0.035 0.000 1.115 321 T HN 0.718 nan 8.240 nan 0.000 0.543 322 G N 2.282 111.068 108.800 -0.023 0.000 2.547 322 G HA2 -0.272 3.681 3.960 -0.011 0.000 0.271 322 G HA3 -0.272 3.681 3.960 -0.011 0.000 0.271 322 G C 0.462 175.321 174.900 -0.069 0.000 1.209 322 G CA 0.049 45.112 45.100 -0.060 0.000 0.959 322 G HN 0.521 nan 8.290 nan 0.000 0.563 323 L N 1.810 122.934 121.223 -0.164 0.000 2.558 323 L HA 0.393 4.726 4.340 -0.011 0.000 0.225 323 L C 2.219 179.062 176.870 -0.044 0.000 1.128 323 L CA 1.010 55.772 54.840 -0.128 0.000 0.868 323 L CB -0.331 41.566 42.059 -0.270 0.000 1.006 323 L HN 2.090 nan 8.230 nan 0.000 0.454 324 G N 0.821 109.576 108.800 -0.075 0.000 2.132 324 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.228 324 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.228 324 G C -0.069 174.932 174.900 0.167 0.000 1.000 324 G CA 0.150 45.287 45.100 0.062 0.000 0.693 324 G HN 0.362 nan 8.290 nan 0.000 0.515 325 F N -1.855 118.144 119.950 0.083 0.000 2.693 325 F HA 0.772 5.293 4.527 -0.010 0.000 0.309 325 F C -0.911 174.995 175.800 0.177 0.000 1.129 325 F CA -1.852 56.213 58.000 0.108 0.000 0.948 325 F CB 0.748 39.767 39.000 0.031 0.000 1.315 325 F HN -0.026 nan 8.300 nan 0.000 0.447 326 N N 1.336 120.327 118.700 0.485 0.000 2.328 326 N HA 0.741 5.474 4.740 -0.011 0.000 0.299 326 N C -1.412 174.346 175.510 0.414 0.000 1.179 326 N CA -0.550 52.707 53.050 0.345 0.000 0.793 326 N CB 2.981 41.634 38.487 0.276 0.000 1.366 326 N HN 0.847 nan 8.380 nan 0.000 0.493 327 I N -1.832 118.933 120.570 0.325 0.000 2.740 327 I HA 0.763 4.926 4.170 -0.011 0.000 0.303 327 I C -0.010 176.351 176.117 0.406 0.000 1.044 327 I CA -0.966 60.522 61.300 0.314 0.000 1.064 327 I CB 1.856 39.955 38.000 0.165 0.000 1.249 327 I HN 0.229 nan 8.210 nan 0.000 0.433 328 V N 1.229 121.384 119.914 0.403 0.000 3.158 328 V HA 1.092 5.206 4.120 -0.011 0.000 0.311 328 V C 0.379 176.707 176.094 0.389 0.000 1.181 328 V CA 0.058 62.605 62.300 0.412 0.000 1.054 328 V CB 0.616 32.617 31.823 0.296 0.000 1.085 328 V HN 1.739 nan 8.190 nan 0.000 0.446 329 G N -0.175 108.796 108.800 0.286 0.000 2.508 329 G HA2 0.394 4.348 3.960 -0.011 0.000 0.220 329 G HA3 0.394 4.348 3.960 -0.011 0.000 0.220 329 G C 0.936 175.936 174.900 0.165 0.000 1.287 329 G CA 0.461 45.663 45.100 0.170 0.000 0.916 329 G HN 2.901 nan 8.290 nan 0.000 0.574 330 G N -0.621 108.227 108.800 0.079 0.000 2.182 330 G HA2 0.320 4.273 3.960 -0.011 0.000 0.248 330 G HA3 0.320 4.273 3.960 -0.011 0.000 0.248 330 G C 0.171 175.085 174.900 0.023 0.000 1.042 330 G CA 1.887 47.018 45.100 0.052 0.000 0.775 330 G HN 2.206 nan 8.290 nan 0.000 0.501 334 E N 1.031 120.977 120.200 -0.423 0.000 2.145 334 E HA 0.575 4.919 4.350 -0.011 0.000 0.270 334 E C 0.958 177.499 176.600 -0.098 0.000 0.906 334 E CA -0.418 55.634 56.400 -0.580 0.000 0.761 334 E CB 1.197 30.226 29.700 -1.119 0.000 1.116 334 E HN 0.147 nan 8.360 nan 0.000 0.408 335 G N 3.692 112.543 108.800 0.085 0.000 2.486 335 G HA2 0.172 4.125 3.960 -0.011 0.000 0.272 335 G HA3 0.172 4.125 3.960 -0.011 0.000 0.272 335 G C 0.040 174.952 174.900 0.021 0.000 1.426 335 G CA -0.563 44.534 45.100 -0.005 0.000 1.058 335 G HN 0.529 nan 8.290 nan 0.000 0.531 336 I N 0.684 121.177 120.570 -0.127 0.000 2.312 336 I HA 0.333 4.496 4.170 -0.011 0.000 0.291 336 I C -0.840 175.163 176.117 -0.190 0.000 1.031 336 I CA -0.233 61.031 61.300 -0.061 0.000 1.293 336 I CB 0.090 38.043 38.000 -0.078 0.000 1.403 336 I HN 0.068 nan 8.210 nan 0.000 0.484 337 F N 5.750 125.762 119.950 0.104 0.000 2.522 337 F HA 0.500 5.018 4.527 -0.014 0.000 0.324 337 F C 0.653 176.526 175.800 0.123 0.000 1.077 337 F CA -0.742 57.339 58.000 0.134 0.000 0.944 337 F CB 1.635 40.830 39.000 0.324 0.000 1.175 337 F HN 0.190 nan 8.300 nan 0.000 0.468 338 I N 2.275 122.957 120.570 0.187 0.000 2.452 338 I HA 0.059 4.222 4.170 -0.011 0.000 0.287 338 I C 0.853 177.039 176.117 0.115 0.000 1.079 338 I CA 0.242 61.610 61.300 0.112 0.000 1.387 338 I CB 0.972 38.907 38.000 -0.108 0.000 1.404 338 I HN 0.749 nan 8.210 nan 0.000 0.522 339 S N 6.318 122.173 115.700 0.258 0.000 2.502 339 S HA 0.190 4.653 4.470 -0.011 0.000 0.215 339 S C 0.010 174.794 174.600 0.307 0.000 1.009 339 S CA -0.240 58.139 58.200 0.297 0.000 0.908 339 S CB 0.283 63.730 63.200 0.411 0.000 0.801 339 S HN 0.545 nan 8.310 nan 0.000 0.505 340 F N 0.959 120.988 119.950 0.133 0.000 2.635 340 F HA 0.608 5.132 4.527 -0.004 0.000 0.314 340 F C -2.151 173.733 175.800 0.139 0.000 1.119 340 F CA -1.195 56.876 58.000 0.117 0.000 1.000 340 F CB 1.238 40.311 39.000 0.121 0.000 1.278 340 F HN -0.079 nan 8.300 nan 0.000 0.446 341 I N 6.630 126.740 120.570 -0.767 0.000 2.389 341 I HA 0.293 4.456 4.170 -0.011 0.000 0.288 341 I C -0.895 174.625 176.117 -0.996 0.000 0.999 341 I CA -0.875 60.080 61.300 -0.575 0.000 1.129 341 I CB 1.564 39.393 38.000 -0.285 0.000 1.288 341 I HN 0.518 nan 8.210 nan 0.000 0.444 342 L N 6.229 127.145 121.223 -0.513 0.000 2.360 342 L HA 0.380 4.713 4.340 -0.011 0.000 0.276 342 L C 0.748 177.553 176.870 -0.108 0.000 1.121 342 L CA 0.128 54.855 54.840 -0.188 0.000 0.845 342 L CB 0.897 43.041 42.059 0.142 0.000 1.143 342 L HN 0.734 nan 8.230 nan 0.000 0.452 343 A N 4.262 127.047 122.820 -0.059 0.000 2.548 343 A HA 0.442 4.755 4.320 -0.011 0.000 0.247 343 A C 1.404 178.990 177.584 0.003 0.000 1.067 343 A CA 0.485 52.506 52.037 -0.026 0.000 0.757 343 A CB -0.798 18.206 19.000 0.006 0.000 0.996 343 A HN 1.782 nan 8.150 nan 0.000 0.504 344 G N 1.891 110.688 108.800 -0.004 0.000 2.205 344 G HA2 -0.073 3.880 3.960 -0.011 0.000 0.261 344 G HA3 -0.073 3.880 3.960 -0.011 0.000 0.261 344 G C 1.018 175.928 174.900 0.016 0.000 0.980 344 G CA 0.687 45.792 45.100 0.008 0.000 0.632 344 G HN 1.916 nan 8.290 nan 0.000 0.533 345 G N 0.221 109.033 108.800 0.020 0.000 2.653 345 G HA2 0.509 4.462 3.960 -0.011 0.000 0.265 345 G HA3 0.509 4.462 3.960 -0.011 0.000 0.265 345 G C -0.497 174.428 174.900 0.041 0.000 1.237 345 G CA -0.015 45.106 45.100 0.036 0.000 0.946 345 G HN 0.130 nan 8.290 nan 0.000 0.522 346 P HA -0.056 nan 4.420 nan 0.000 0.217 346 P C 1.980 179.327 177.300 0.078 0.000 1.150 346 P CA 2.009 65.154 63.100 0.074 0.000 0.832 346 P CB 0.138 31.893 31.700 0.092 0.000 0.787 347 A N -0.388 122.496 122.820 0.106 0.000 1.968 347 A HA -0.193 4.120 4.320 -0.011 0.000 0.217 347 A C 2.177 179.769 177.584 0.014 0.000 1.169 347 A CA 1.903 53.995 52.037 0.092 0.000 0.638 347 A CB -1.446 17.673 19.000 0.199 0.000 0.812 347 A HN 0.111 nan 8.150 nan 0.000 0.446 348 D N 0.128 120.530 120.400 0.002 0.000 2.097 348 D HA -0.109 4.524 4.640 -0.011 0.000 0.197 348 D C 1.859 178.146 176.300 -0.020 0.000 0.984 348 D CA 1.123 55.104 54.000 -0.031 0.000 0.826 348 D CB -0.223 40.553 40.800 -0.041 0.000 0.973 348 D HN 0.381 nan 8.370 nan 0.000 0.460 349 L N 0.487 121.709 121.223 -0.001 0.000 2.131 349 L HA -0.154 4.179 4.340 -0.011 0.000 0.210 349 L C 2.590 179.461 176.870 0.002 0.000 1.092 349 L CA 1.347 56.188 54.840 0.002 0.000 0.759 349 L CB -0.803 41.264 42.059 0.014 0.000 0.903 349 L HN 0.167 nan 8.230 nan 0.000 0.435 350 S N 0.110 115.814 115.700 0.007 0.000 2.400 350 S HA -0.162 4.302 4.470 -0.011 0.000 0.232 350 S C 1.762 176.347 174.600 -0.024 0.000 1.025 350 S CA 1.115 59.315 58.200 -0.000 0.000 0.993 350 S CB -0.588 62.612 63.200 0.000 0.000 0.808 350 S HN 0.607 nan 8.310 nan 0.000 0.478 351 G N 0.431 109.209 108.800 -0.037 0.000 2.155 351 G HA2 -0.298 3.656 3.960 -0.011 0.000 0.257 351 G HA3 -0.298 3.656 3.960 -0.011 0.000 0.257 351 G C 0.507 175.361 174.900 -0.077 0.000 0.983 351 G CA 0.733 45.801 45.100 -0.054 0.000 0.676 351 G HN 0.632 nan 8.290 nan 0.000 0.528 352 E N -1.127 119.024 120.200 -0.081 0.000 2.364 352 E HA 0.357 4.700 4.350 -0.011 0.000 0.203 352 E C 1.175 177.692 176.600 -0.139 0.000 0.888 352 E CA -0.192 56.148 56.400 -0.099 0.000 0.989 352 E CB 0.411 30.066 29.700 -0.074 0.000 0.985 352 E HN 0.498 nan 8.360 nan 0.000 0.499 353 L N 1.745 122.883 121.223 -0.142 0.000 2.379 353 L HA 0.425 4.758 4.340 -0.011 0.000 0.269 353 L C 0.155 176.913 176.870 -0.186 0.000 1.084 353 L CA -0.615 54.115 54.840 -0.184 0.000 0.802 353 L CB 0.828 42.752 42.059 -0.225 0.000 1.175 353 L HN -0.057 nan 8.230 nan 0.000 0.448 354 R N 1.338 121.726 120.500 -0.186 0.000 2.771 354 R HA 0.314 4.647 4.340 -0.011 0.000 0.274 354 R C -0.932 175.315 176.300 -0.088 0.000 0.987 354 R CA -1.113 54.895 56.100 -0.155 0.000 0.908 354 R CB 1.959 32.105 30.300 -0.257 0.000 1.213 354 R HN 0.468 nan 8.270 nan 0.000 0.468 355 K N 0.338 120.686 120.400 -0.086 0.000 2.484 355 K HA 0.046 4.359 4.320 -0.011 0.000 0.280 355 K C 0.678 177.186 176.600 -0.153 0.000 1.013 355 K CA 1.688 57.886 56.287 -0.149 0.000 1.029 355 K CB 0.102 32.526 32.500 -0.126 0.000 0.902 355 K HN 0.778 nan 8.250 nan 0.000 0.481 356 G N 2.967 111.522 108.800 -0.409 0.000 2.175 356 G HA2 -0.199 3.755 3.960 -0.011 0.000 0.244 356 G HA3 -0.199 3.755 3.960 -0.011 0.000 0.244 356 G C -0.355 174.691 174.900 0.243 0.000 0.982 356 G CA 0.118 45.091 45.100 -0.211 0.000 0.641 356 G HN 0.731 nan 8.290 nan 0.000 0.527 357 D N 0.843 121.376 120.400 0.221 0.000 2.389 357 D HA 0.352 4.985 4.640 -0.011 0.000 0.247 357 D C 0.589 176.871 176.300 -0.030 0.000 1.128 357 D CA 0.253 54.344 54.000 0.151 0.000 0.884 357 D CB 0.987 41.785 40.800 -0.002 0.000 1.194 357 D HN 0.484 nan 8.370 nan 0.000 0.441 358 Q N 2.307 121.949 119.800 -0.263 0.000 2.274 358 Q HA 0.320 4.653 4.340 -0.011 0.000 0.256 358 Q C -0.488 175.308 176.000 -0.340 0.000 0.927 358 Q CA -0.573 54.832 55.803 -0.664 0.000 0.939 358 Q CB 0.794 29.058 28.738 -0.791 0.000 1.201 358 Q HN 0.450 nan 8.270 nan 0.000 0.426 359 I N 5.865 126.254 120.570 -0.303 0.000 2.337 359 I HA -0.021 4.143 4.170 -0.011 0.000 0.291 359 I C 0.782 176.804 176.117 -0.158 0.000 1.046 359 I CA -0.027 61.160 61.300 -0.188 0.000 1.324 359 I CB 0.810 38.729 38.000 -0.135 0.000 1.409 359 I HN 0.726 nan 8.210 nan 0.000 0.494 360 L N 4.071 125.221 121.223 -0.120 0.000 2.249 360 L HA 0.154 4.487 4.340 -0.011 0.000 0.207 360 L C 0.898 177.730 176.870 -0.064 0.000 1.090 360 L CA 0.676 55.462 54.840 -0.091 0.000 0.802 360 L CB -0.061 41.955 42.059 -0.072 0.000 0.947 360 L HN 0.568 nan 8.230 nan 0.000 0.453 361 S N -1.055 114.612 115.700 -0.055 0.000 2.537 361 S HA 0.567 5.030 4.470 -0.011 0.000 0.271 361 S C -1.285 173.297 174.600 -0.030 0.000 1.148 361 S CA -0.494 57.684 58.200 -0.038 0.000 0.868 361 S CB 2.122 65.302 63.200 -0.033 0.000 1.115 361 S HN -0.198 nan 8.310 nan 0.000 0.461 362 V N 4.976 124.879 119.914 -0.018 0.000 2.443 362 V HA 0.476 4.590 4.120 -0.011 0.000 0.293 362 V C -0.432 175.655 176.094 -0.011 0.000 1.021 362 V CA -0.820 61.476 62.300 -0.006 0.000 0.848 362 V CB 1.256 33.085 31.823 0.010 0.000 0.998 362 V HN 1.018 nan 8.190 nan 0.000 0.424 363 N N 4.370 123.061 118.700 -0.015 0.000 2.707 363 N HA -0.232 4.502 4.740 -0.011 0.000 0.253 363 N C 1.271 176.772 175.510 -0.015 0.000 0.998 363 N CA 1.668 54.708 53.050 -0.017 0.000 0.751 363 N CB -0.916 37.561 38.487 -0.016 0.000 0.920 363 N HN 1.479 nan 8.380 nan 0.000 0.539 364 G N -3.109 105.681 108.800 -0.016 0.000 2.234 364 G HA2 -0.336 3.617 3.960 -0.011 0.000 0.260 364 G HA3 -0.336 3.617 3.960 -0.011 0.000 0.260 364 G C 0.069 174.961 174.900 -0.014 0.000 0.987 364 G CA 0.267 45.359 45.100 -0.015 0.000 0.625 364 G HN 0.507 nan 8.290 nan 0.000 0.532 365 V N 2.120 122.026 119.914 -0.014 0.000 2.408 365 V HA 0.414 4.527 4.120 -0.011 0.000 0.267 365 V C 0.392 176.475 176.094 -0.018 0.000 1.047 365 V CA -0.434 61.857 62.300 -0.014 0.000 0.937 365 V CB 1.467 33.283 31.823 -0.012 0.000 0.999 365 V HN 0.385 nan 8.190 nan 0.000 0.472 366 D N 4.561 124.951 120.400 -0.018 0.000 2.383 366 D HA 0.161 4.794 4.640 -0.011 0.000 0.252 366 D C 0.449 176.734 176.300 -0.025 0.000 1.166 366 D CA 0.212 54.199 54.000 -0.022 0.000 0.879 366 D CB 1.128 41.917 40.800 -0.018 0.000 1.164 366 D HN 0.458 nan 8.370 nan 0.000 0.462 367 L N 3.802 125.003 121.223 -0.035 0.000 2.959 367 L HA 0.265 4.598 4.340 -0.011 0.000 0.259 367 L C 1.995 178.835 176.870 -0.050 0.000 1.185 367 L CA -0.240 54.576 54.840 -0.041 0.000 0.998 367 L CB 0.229 42.258 42.059 -0.049 0.000 1.337 367 L HN 0.283 nan 8.230 nan 0.000 0.555 368 R N 0.374 120.848 120.500 -0.045 0.000 2.189 368 R HA -0.053 4.280 4.340 -0.011 0.000 0.223 368 R C 0.830 177.114 176.300 -0.027 0.000 1.092 368 R CA 0.786 56.860 56.100 -0.044 0.000 0.989 368 R CB 0.018 30.297 30.300 -0.035 0.000 0.876 368 R HN 0.143 nan 8.270 nan 0.000 0.457 369 N N -0.030 118.659 118.700 -0.020 0.000 2.571 369 N HA 0.177 4.910 4.740 -0.011 0.000 0.298 369 N C -1.670 173.835 175.510 -0.008 0.000 1.671 369 N CA -0.160 52.884 53.050 -0.010 0.000 0.900 369 N CB 1.040 39.524 38.487 -0.005 0.000 1.365 369 N HN 0.082 nan 8.380 nan 0.000 0.493 370 A N 0.000 122.813 122.820 -0.012 0.000 2.325 370 A HA 0.663 4.976 4.320 -0.011 0.000 0.333 370 A C 0.560 178.146 177.584 0.004 0.000 1.155 370 A CA -0.504 51.529 52.037 -0.007 0.000 0.814 370 A CB 0.595 19.585 19.000 -0.018 0.000 1.206 370 A HN 0.384 nan 8.150 nan 0.000 0.482 371 S N 0.488 116.198 115.700 0.017 0.000 2.617 371 S HA 0.118 4.581 4.470 -0.011 0.000 0.259 371 S C 0.973 175.615 174.600 0.071 0.000 1.301 371 S CA 0.750 58.977 58.200 0.046 0.000 0.984 371 S CB 0.103 63.332 63.200 0.048 0.000 0.954 371 S HN 0.896 nan 8.310 nan 0.000 0.572 372 H N 0.174 119.250 119.070 0.011 0.000 2.353 372 H HA -0.060 4.489 4.556 -0.012 0.000 0.300 372 H C 2.045 177.386 175.328 0.021 0.000 1.090 372 H CA 2.180 58.242 56.048 0.023 0.000 1.327 372 H CB -0.146 29.631 29.762 0.026 0.000 1.383 372 H HN 0.797 nan 8.280 nan 0.000 0.508 373 E N 0.365 120.674 120.200 0.182 0.000 2.106 373 E HA -0.160 4.183 4.350 -0.011 0.000 0.192 373 E C 2.207 178.827 176.600 0.034 0.000 0.984 373 E CA 1.339 57.805 56.400 0.110 0.000 0.806 373 E CB -0.021 29.732 29.700 0.089 0.000 0.750 373 E HN 0.635 nan 8.360 nan 0.000 0.458 374 Q N -0.413 119.400 119.800 0.023 0.000 2.124 374 Q HA -0.130 4.204 4.340 -0.011 0.000 0.202 374 Q C 2.163 178.151 176.000 -0.021 0.000 0.977 374 Q CA 1.523 57.327 55.803 0.001 0.000 0.850 374 Q CB -0.215 28.524 28.738 0.002 0.000 0.901 374 Q HN 0.383 nan 8.270 nan 0.000 0.429 375 A N 0.942 123.734 122.820 -0.048 0.000 1.897 375 A HA -0.026 4.287 4.320 -0.011 0.000 0.215 375 A C 2.279 179.816 177.584 -0.080 0.000 1.181 375 A CA 1.361 53.355 52.037 -0.071 0.000 0.620 375 A CB -0.656 18.276 19.000 -0.114 0.000 0.821 375 A HN 0.379 nan 8.150 nan 0.000 0.443 376 A N -0.085 122.670 122.820 -0.108 0.000 1.930 376 A HA -0.030 4.283 4.320 -0.011 0.000 0.217 376 A C 2.077 179.639 177.584 -0.036 0.000 1.175 376 A CA 1.429 53.420 52.037 -0.077 0.000 0.627 376 A CB -0.546 18.429 19.000 -0.041 0.000 0.815 376 A HN 0.496 nan 8.150 nan 0.000 0.443 377 I N -0.448 120.110 120.570 -0.020 0.000 2.286 377 I HA -0.215 3.948 4.170 -0.011 0.000 0.245 377 I C 2.939 179.047 176.117 -0.016 0.000 1.104 377 I CA 0.916 62.209 61.300 -0.012 0.000 1.397 377 I CB -0.321 37.677 38.000 -0.003 0.000 1.072 377 I HN 0.344 nan 8.210 nan 0.000 0.417 378 A N 1.031 123.841 122.820 -0.017 0.000 1.902 378 A HA -0.144 4.169 4.320 -0.011 0.000 0.217 378 A C 2.291 179.868 177.584 -0.013 0.000 1.181 378 A CA 1.359 53.388 52.037 -0.013 0.000 0.623 378 A CB -0.788 18.204 19.000 -0.013 0.000 0.818 378 A HN 0.363 nan 8.150 nan 0.000 0.443 379 L N -0.670 120.543 121.223 -0.016 0.000 2.056 379 L HA -0.181 4.152 4.340 -0.011 0.000 0.207 379 L C 2.616 179.463 176.870 -0.039 0.000 1.078 379 L CA 1.881 56.709 54.840 -0.019 0.000 0.749 379 L CB -0.360 41.678 42.059 -0.034 0.000 0.901 379 L HN 0.471 nan 8.230 nan 0.000 0.433 380 K N 0.128 120.505 120.400 -0.040 0.000 2.097 380 K HA -0.151 4.162 4.320 -0.011 0.000 0.206 380 K C 1.329 177.914 176.600 -0.024 0.000 1.049 380 K CA 1.424 57.689 56.287 -0.037 0.000 0.933 380 K CB 0.102 32.585 32.500 -0.027 0.000 0.717 380 K HN 0.250 nan 8.250 nan 0.000 0.442 381 N N 0.082 118.771 118.700 -0.018 0.000 2.322 381 N HA 0.069 4.803 4.740 -0.011 0.000 0.194 381 N C 0.582 176.085 175.510 -0.012 0.000 1.126 381 N CA 0.461 53.504 53.050 -0.013 0.000 0.845 381 N CB 0.817 39.299 38.487 -0.010 0.000 0.976 381 N HN 0.226 nan 8.380 nan 0.000 0.475 382 A N 0.151 122.963 122.820 -0.014 0.000 2.206 382 A HA 0.460 4.773 4.320 -0.011 0.000 0.211 382 A C 1.215 178.790 177.584 -0.014 0.000 1.158 382 A CA 0.740 52.770 52.037 -0.012 0.000 0.761 382 A CB -0.373 18.622 19.000 -0.008 0.000 0.801 382 A HN 0.336 nan 8.150 nan 0.000 0.473 383 G N -1.591 107.201 108.800 -0.013 0.000 2.660 383 G HA2 -0.156 3.797 3.960 -0.011 0.000 0.247 383 G HA3 -0.156 3.797 3.960 -0.011 0.000 0.247 383 G C 0.215 175.110 174.900 -0.008 0.000 1.328 383 G CA 0.075 45.170 45.100 -0.008 0.000 0.884 383 G HN 0.073 nan 8.290 nan 0.000 0.531 384 Q N -0.474 119.328 119.800 0.004 0.000 2.137 384 Q HA 0.120 4.453 4.340 -0.011 0.000 0.198 384 Q C 1.443 177.442 176.000 -0.003 0.000 0.960 384 Q CA 1.810 57.626 55.803 0.023 0.000 0.847 384 Q CB -0.123 28.649 28.738 0.057 0.000 0.915 384 Q HN 0.604 nan 8.270 nan 0.000 0.448 385 T N 1.380 115.903 114.554 -0.053 0.000 2.756 385 T HA 0.507 4.851 4.350 -0.011 0.000 0.290 385 T C -0.571 174.041 174.700 -0.147 0.000 0.985 385 T CA -0.335 61.642 62.100 -0.206 0.000 0.955 385 T CB 1.704 70.475 68.868 -0.161 0.000 0.930 385 T HN -0.239 nan 8.240 nan 0.000 0.451 386 V N 3.694 123.508 119.914 -0.166 0.000 2.540 386 V HA 0.465 4.578 4.120 -0.011 0.000 0.302 386 V C 0.204 176.254 176.094 -0.074 0.000 1.035 386 V CA -0.835 61.418 62.300 -0.078 0.000 0.873 386 V CB 2.092 33.901 31.823 -0.025 0.000 0.992 386 V HN 0.886 nan 8.190 nan 0.000 0.428 387 T N 6.299 120.822 114.554 -0.051 0.000 2.743 387 T HA 0.533 4.876 4.350 -0.011 0.000 0.292 387 T C -0.259 174.424 174.700 -0.029 0.000 0.972 387 T CA -0.225 61.848 62.100 -0.044 0.000 0.967 387 T CB 0.472 69.316 68.868 -0.041 0.000 0.926 387 T HN 0.274 nan 8.240 nan 0.000 0.459 388 I N 4.724 125.275 120.570 -0.033 0.000 2.336 388 I HA 0.345 4.508 4.170 -0.011 0.000 0.292 388 I C -0.035 176.048 176.117 -0.057 0.000 0.991 388 I CA -1.058 60.216 61.300 -0.043 0.000 1.227 388 I CB 1.257 39.217 38.000 -0.067 0.000 1.366 388 I HN 0.473 nan 8.210 nan 0.000 0.466 389 I N 5.772 126.308 120.570 -0.056 0.000 2.297 389 I HA 0.478 4.642 4.170 -0.011 0.000 0.291 389 I C 0.529 176.601 176.117 -0.075 0.000 1.033 389 I CA -0.352 60.914 61.300 -0.057 0.000 1.253 389 I CB 0.828 38.802 38.000 -0.044 0.000 1.396 389 I HN 0.556 nan 8.210 nan 0.000 0.476 390 A N 6.487 129.261 122.820 -0.077 0.000 2.380 390 A HA 0.764 5.077 4.320 -0.011 0.000 0.315 390 A C -0.608 176.947 177.584 -0.049 0.000 1.101 390 A CA -0.599 51.385 52.037 -0.090 0.000 0.771 390 A CB 2.160 21.092 19.000 -0.115 0.000 1.287 390 A HN 0.696 nan 8.150 nan 0.000 0.436 391 Q N 0.566 120.344 119.800 -0.037 0.000 2.285 391 Q HA 0.409 4.742 4.340 -0.011 0.000 0.269 391 Q C -2.141 173.916 176.000 0.096 0.000 1.030 391 Q CA -0.621 55.195 55.803 0.021 0.000 0.788 391 Q CB 1.677 30.413 28.738 -0.004 0.000 1.266 391 Q HN 0.736 nan 8.270 nan 0.000 0.438 392 Y N 3.884 124.178 120.300 -0.010 0.000 2.480 392 Y HA 0.234 4.781 4.550 -0.005 0.000 0.341 392 Y C -0.835 175.112 175.900 0.078 0.000 1.031 392 Y CA 0.239 58.352 58.100 0.022 0.000 1.295 392 Y CB 0.550 39.011 38.460 0.001 0.000 1.162 392 Y HN 0.488 nan 8.280 nan 0.000 0.523 393 K N 8.617 128.939 120.400 -0.129 0.000 3.029 393 K HA 0.196 4.510 4.320 -0.011 0.000 0.169 393 K C -2.260 174.279 176.600 -0.102 0.000 1.090 393 K CA -1.423 54.832 56.287 -0.053 0.000 0.883 393 K CB 1.129 33.767 32.500 0.230 0.000 1.080 393 K HN 0.395 nan 8.250 nan 0.000 0.613 394 P HA -0.155 nan 4.420 nan 0.000 0.221 394 P C 0.588 177.845 177.300 -0.073 0.000 1.150 394 P CA 1.182 64.127 63.100 -0.259 0.000 0.800 394 P CB 0.500 31.948 31.700 -0.419 0.000 0.787 395 E N 0.248 120.394 120.200 -0.091 0.000 2.072 395 E HA -0.166 4.177 4.350 -0.011 0.000 0.190 395 E C 2.241 178.796 176.600 -0.076 0.000 0.982 395 E CA 0.725 57.087 56.400 -0.065 0.000 0.803 395 E CB -0.260 29.404 29.700 -0.060 0.000 0.755 395 E HN 0.372 nan 8.360 nan 0.000 0.453 396 E N 0.322 120.500 120.200 -0.037 0.000 2.077 396 E HA -0.248 4.095 4.350 -0.011 0.000 0.193 396 E C 1.964 178.474 176.600 -0.150 0.000 0.989 396 E CA 0.991 57.369 56.400 -0.036 0.000 0.800 396 E CB -0.152 29.644 29.700 0.160 0.000 0.746 396 E HN 0.257 nan 8.360 nan 0.000 0.452 397 Y N 1.144 121.233 120.300 -0.352 0.000 2.097 397 Y HA -0.240 4.305 4.550 -0.008 0.000 0.282 397 Y C 2.496 178.243 175.900 -0.254 0.000 1.152 397 Y CA 2.128 59.897 58.100 -0.552 0.000 1.136 397 Y CB -0.550 37.672 38.460 -0.397 0.000 0.975 397 Y HN 0.001 nan 8.280 nan 0.000 0.498 398 S N 0.347 115.953 115.700 -0.158 0.000 2.383 398 S HA -0.206 4.257 4.470 -0.011 0.000 0.229 398 S C 1.961 176.415 174.600 -0.244 0.000 1.030 398 S CA 1.403 59.496 58.200 -0.178 0.000 1.002 398 S CB -0.309 62.857 63.200 -0.056 0.000 0.829 398 S HN 0.461 nan 8.310 nan 0.000 0.467 399 R N -0.327 120.003 120.500 -0.285 0.000 2.091 399 R HA -0.084 4.250 4.340 -0.011 0.000 0.238 399 R C 1.675 177.712 176.300 -0.440 0.000 1.136 399 R CA 1.524 57.391 56.100 -0.388 0.000 0.959 399 R CB -0.352 29.631 30.300 -0.529 0.000 0.856 399 R HN 0.394 nan 8.270 nan 0.000 0.437 400 F N -0.012 119.763 119.950 -0.292 0.000 2.473 400 F HA 0.046 4.565 4.527 -0.013 0.000 0.294 400 F C 1.966 177.583 175.800 -0.305 0.000 1.103 400 F CA 0.711 58.549 58.000 -0.269 0.000 1.442 400 F CB 0.340 39.167 39.000 -0.288 0.000 1.097 400 F HN -0.122 nan 8.300 nan 0.000 0.547 401 E N -0.448 119.580 120.200 -0.287 0.000 2.539 401 E HA 0.343 4.686 4.350 -0.011 0.000 0.215 401 E C 0.776 177.245 176.600 -0.219 0.000 0.965 401 E CA 0.143 56.334 56.400 -0.348 0.000 1.019 401 E CB 0.344 29.553 29.700 -0.819 0.000 1.059 401 E HN 0.150 nan 8.360 nan 0.000 0.496 402 A N 0.000 122.710 122.820 -0.183 0.000 2.254 402 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 402 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 402 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 402 A HN 0.000 nan 8.150 nan 0.000 0.486