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 3i4w_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 -0.015 0.000 0.976 305 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 306 D N 1.747 122.122 120.400 -0.043 0.000 2.336 306 D HA 0.191 4.611 4.640 -0.367 0.000 0.228 306 D C 0.148 176.414 176.300 -0.057 0.000 1.120 306 D CA -0.253 53.722 54.000 -0.041 0.000 0.839 306 D CB 0.252 41.027 40.800 -0.041 0.000 0.932 306 D HN 0.291 nan 8.370 nan 0.000 0.509 307 I N 2.489 123.012 120.570 -0.079 0.000 2.337 307 I HA 0.206 4.156 4.170 -0.367 0.000 0.291 307 I C -1.953 174.158 176.117 -0.011 0.000 1.046 307 I CA -1.945 59.296 61.300 -0.097 0.000 1.324 307 I CB 0.857 38.703 38.000 -0.257 0.000 1.409 307 I HN -0.130 nan 8.210 nan 0.000 0.494 308 P HA 0.162 nan 4.420 nan 0.000 0.274 308 P C -0.021 177.318 177.300 0.066 0.000 1.246 308 P CA -0.471 62.646 63.100 0.028 0.000 0.795 308 P CB 0.920 32.627 31.700 0.011 0.000 1.006 309 R N 0.176 120.714 120.500 0.063 0.000 2.115 309 R HA -0.015 4.105 4.340 -0.367 0.000 0.226 309 R C 0.651 176.985 176.300 0.058 0.000 1.100 309 R CA 0.875 57.018 56.100 0.073 0.000 0.980 309 R CB 0.169 30.500 30.300 0.051 0.000 0.875 309 R HN 0.559 nan 8.270 nan 0.000 0.445 310 E N 0.609 120.831 120.200 0.037 0.000 2.351 310 E HA 0.195 4.325 4.350 -0.367 0.000 0.255 310 E C -2.383 174.229 176.600 0.020 0.000 1.188 310 E CA -2.250 54.164 56.400 0.025 0.000 0.940 310 E CB 0.490 30.199 29.700 0.015 0.000 1.094 310 E HN 0.119 nan 8.360 nan 0.000 0.474 311 P HA 0.013 nan 4.420 nan 0.000 0.268 311 P C -0.989 176.305 177.300 -0.009 0.000 1.205 311 P CA 0.363 63.461 63.100 -0.002 0.000 0.771 311 P CB 0.497 32.190 31.700 -0.011 0.000 0.858 312 R N 1.562 122.052 120.500 -0.018 0.000 2.892 312 R HA 0.705 4.825 4.340 -0.367 0.000 0.265 312 R C -0.509 175.772 176.300 -0.032 0.000 1.025 312 R CA -1.180 54.905 56.100 -0.025 0.000 0.982 312 R CB 1.864 32.145 30.300 -0.032 0.000 1.185 312 R HN 0.338 nan 8.270 nan 0.000 0.484 313 R N 1.509 121.991 120.500 -0.030 0.000 2.445 313 R HA 0.484 4.604 4.340 -0.367 0.000 0.308 313 R C -1.306 174.973 176.300 -0.035 0.000 0.961 313 R CA -0.577 55.505 56.100 -0.031 0.000 0.862 313 R CB 1.023 31.308 30.300 -0.023 0.000 1.144 313 R HN 0.637 nan 8.270 nan 0.000 0.447 314 I N 4.048 124.594 120.570 -0.040 0.000 2.533 314 I HA 0.299 4.249 4.170 -0.367 0.000 0.290 314 I C -0.819 175.273 176.117 -0.040 0.000 1.056 314 I CA -0.835 60.440 61.300 -0.041 0.000 1.057 314 I CB 2.378 40.345 38.000 -0.055 0.000 1.240 314 I HN 0.257 nan 8.210 nan 0.000 0.423 315 V N 6.601 126.491 119.914 -0.041 0.000 2.417 315 V HA 0.537 4.437 4.120 -0.367 0.000 0.291 315 V C -0.005 176.032 176.094 -0.095 0.000 1.024 315 V CA -0.468 61.785 62.300 -0.079 0.000 0.861 315 V CB 1.596 33.376 31.823 -0.072 0.000 0.985 315 V HN 0.473 nan 8.190 nan 0.000 0.436 316 I N 3.829 124.308 120.570 -0.151 0.000 2.740 316 I HA 0.536 4.486 4.170 -0.367 0.000 0.303 316 I C -0.711 175.213 176.117 -0.322 0.000 1.044 316 I CA -0.792 60.445 61.300 -0.105 0.000 1.064 316 I CB 2.309 40.322 38.000 0.022 0.000 1.249 316 I HN 0.551 nan 8.210 nan 0.000 0.433 317 H N 4.141 123.224 119.070 0.022 0.000 2.505 317 H HA 0.333 4.674 4.556 -0.360 0.000 0.338 317 H C -0.484 174.848 175.328 0.007 0.000 1.057 317 H CA -0.682 55.372 56.048 0.011 0.000 1.202 317 H CB 2.001 31.767 29.762 0.007 0.000 1.466 317 H HN 0.430 nan 8.280 nan 0.000 0.499 318 R N 1.709 122.252 120.500 0.072 0.000 2.537 318 R HA 0.248 4.368 4.340 -0.367 0.000 0.280 318 R C 0.145 176.471 176.300 0.043 0.000 1.058 318 R CA 0.005 56.124 56.100 0.031 0.000 1.057 318 R CB 0.415 30.718 30.300 0.004 0.000 0.973 318 R HN 0.814 nan 8.270 nan 0.000 0.438 319 G N -0.007 108.808 108.800 0.024 0.000 3.209 319 G HA2 0.068 3.808 3.960 -0.367 0.000 0.236 319 G HA3 0.068 3.808 3.960 -0.367 0.000 0.236 319 G C 0.294 175.200 174.900 0.010 0.000 1.329 319 G CA -0.204 44.910 45.100 0.022 0.000 1.015 319 G HN 0.575 nan 8.290 nan 0.000 0.571 320 S N -1.082 114.624 115.700 0.011 0.000 2.399 320 S HA -0.143 4.107 4.470 -0.367 0.000 0.231 320 S C 1.985 176.588 174.600 0.006 0.000 1.022 320 S CA 2.410 60.615 58.200 0.008 0.000 0.983 320 S CB -0.569 62.637 63.200 0.010 0.000 0.803 320 S HN 0.924 nan 8.310 nan 0.000 0.480 321 T N -1.074 113.486 114.554 0.009 0.000 3.273 321 T HA 0.568 4.698 4.350 -0.367 0.000 0.254 321 T C 1.177 175.869 174.700 -0.013 0.000 1.002 321 T CA 0.410 62.517 62.100 0.011 0.000 0.913 321 T CB -0.449 68.439 68.868 0.033 0.000 1.056 321 T HN 0.786 nan 8.240 nan 0.000 0.576 322 G N 2.256 111.039 108.800 -0.028 0.000 2.527 322 G HA2 -0.270 3.470 3.960 -0.367 0.000 0.268 322 G HA3 -0.270 3.470 3.960 -0.367 0.000 0.268 322 G C 0.434 175.285 174.900 -0.082 0.000 1.175 322 G CA -0.002 45.058 45.100 -0.067 0.000 0.962 322 G HN 0.513 nan 8.290 nan 0.000 0.560 323 L N 1.928 123.041 121.223 -0.183 0.000 2.558 323 L HA 0.415 4.535 4.340 -0.367 0.000 0.225 323 L C 2.214 179.029 176.870 -0.092 0.000 1.128 323 L CA 0.953 55.687 54.840 -0.177 0.000 0.868 323 L CB -0.314 41.523 42.059 -0.371 0.000 1.006 323 L HN 2.128 nan 8.230 nan 0.000 0.454 324 G N 1.009 109.752 108.800 -0.096 0.000 2.137 324 G HA2 -0.298 3.442 3.960 -0.367 0.000 0.237 324 G HA3 -0.298 3.442 3.960 -0.367 0.000 0.237 324 G C -0.049 174.933 174.900 0.137 0.000 1.002 324 G CA 0.290 45.410 45.100 0.033 0.000 0.702 324 G HN 0.387 nan 8.290 nan 0.000 0.515 325 F N -1.874 118.110 119.950 0.056 0.000 2.686 325 F HA 0.796 5.300 4.527 -0.038 0.000 0.311 325 F C -0.809 175.085 175.800 0.157 0.000 1.128 325 F CA -1.924 56.123 58.000 0.079 0.000 0.946 325 F CB 0.871 39.881 39.000 0.016 0.000 1.336 325 F HN -0.025 nan 8.300 nan 0.000 0.457 326 N N 1.206 120.212 118.700 0.510 0.000 2.312 326 N HA 0.709 5.229 4.740 -0.367 0.000 0.296 326 N C -1.477 174.292 175.510 0.431 0.000 1.193 326 N CA -0.551 52.724 53.050 0.375 0.000 0.773 326 N CB 3.039 41.719 38.487 0.321 0.000 1.435 326 N HN 0.842 nan 8.380 nan 0.000 0.484 327 I N -1.668 119.108 120.570 0.344 0.000 2.646 327 I HA 0.754 4.703 4.170 -0.367 0.000 0.299 327 I C 0.012 176.376 176.117 0.411 0.000 1.036 327 I CA -0.960 60.532 61.300 0.321 0.000 1.074 327 I CB 1.824 39.932 38.000 0.180 0.000 1.258 327 I HN 0.211 nan 8.210 nan 0.000 0.430 328 V N 1.430 121.583 119.914 0.399 0.000 3.155 328 V HA 1.092 4.992 4.120 -0.367 0.000 0.313 328 V C 0.351 176.673 176.094 0.380 0.000 1.162 328 V CA 0.104 62.641 62.300 0.395 0.000 1.048 328 V CB 0.665 32.662 31.823 0.290 0.000 1.092 328 V HN 1.689 nan 8.190 nan 0.000 0.447 329 G N -0.083 108.886 108.800 0.280 0.000 2.512 329 G HA2 0.407 4.147 3.960 -0.367 0.000 0.210 329 G HA3 0.407 4.147 3.960 -0.367 0.000 0.210 329 G C 0.881 175.876 174.900 0.157 0.000 1.295 329 G CA 0.380 45.585 45.100 0.176 0.000 0.934 329 G HN 2.897 nan 8.290 nan 0.000 0.554 330 G N -0.612 108.228 108.800 0.066 0.000 2.212 330 G HA2 0.333 4.072 3.960 -0.367 0.000 0.255 330 G HA3 0.333 4.072 3.960 -0.367 0.000 0.255 330 G C 0.145 175.055 174.900 0.018 0.000 1.062 330 G CA 1.831 46.955 45.100 0.041 0.000 0.815 330 G HN 2.166 nan 8.290 nan 0.000 0.497 334 E N 1.089 121.055 120.200 -0.391 0.000 2.133 334 E HA 0.580 4.710 4.350 -0.367 0.000 0.274 334 E C 0.996 177.515 176.600 -0.136 0.000 0.930 334 E CA -0.388 55.666 56.400 -0.577 0.000 0.770 334 E CB 1.121 30.144 29.700 -1.129 0.000 1.104 334 E HN 0.153 nan 8.360 nan 0.000 0.403 335 G N 3.727 112.534 108.800 0.012 0.000 2.516 335 G HA2 0.186 3.926 3.960 -0.367 0.000 0.276 335 G HA3 0.186 3.926 3.960 -0.367 0.000 0.276 335 G C 0.007 174.862 174.900 -0.076 0.000 1.390 335 G CA -0.589 44.459 45.100 -0.086 0.000 1.050 335 G HN 0.531 nan 8.290 nan 0.000 0.519 336 I N 0.614 121.067 120.570 -0.196 0.000 2.312 336 I HA 0.347 4.297 4.170 -0.367 0.000 0.291 336 I C -0.829 175.149 176.117 -0.232 0.000 1.031 336 I CA -0.192 61.047 61.300 -0.101 0.000 1.293 336 I CB 0.129 38.072 38.000 -0.095 0.000 1.403 336 I HN 0.089 nan 8.210 nan 0.000 0.484 337 F N 5.737 125.745 119.950 0.097 0.000 2.546 337 F HA 0.505 4.830 4.527 -0.336 0.000 0.320 337 F C 0.581 176.443 175.800 0.102 0.000 1.076 337 F CA -0.733 57.336 58.000 0.115 0.000 0.928 337 F CB 1.745 40.917 39.000 0.288 0.000 1.189 337 F HN 0.185 nan 8.300 nan 0.000 0.465 338 I N 2.149 122.821 120.570 0.169 0.000 2.452 338 I HA 0.075 4.025 4.170 -0.367 0.000 0.287 338 I C 0.805 176.979 176.117 0.095 0.000 1.079 338 I CA 0.276 61.618 61.300 0.070 0.000 1.387 338 I CB 1.101 38.996 38.000 -0.175 0.000 1.404 338 I HN 0.759 nan 8.210 nan 0.000 0.522 339 S N 6.215 122.057 115.700 0.236 0.000 2.505 339 S HA 0.211 4.461 4.470 -0.367 0.000 0.216 339 S C -0.018 174.768 174.600 0.310 0.000 1.018 339 S CA -0.276 58.099 58.200 0.292 0.000 0.911 339 S CB 0.354 63.791 63.200 0.396 0.000 0.818 339 S HN 0.543 nan 8.310 nan 0.000 0.497 340 F N 0.557 120.585 119.950 0.130 0.000 2.635 340 F HA 0.631 4.934 4.527 -0.372 0.000 0.314 340 F C -2.234 173.648 175.800 0.137 0.000 1.119 340 F CA -1.103 56.967 58.000 0.117 0.000 1.000 340 F CB 1.199 40.272 39.000 0.123 0.000 1.278 340 F HN -0.025 nan 8.300 nan 0.000 0.446 341 I N 6.721 126.844 120.570 -0.744 0.000 2.389 341 I HA 0.324 4.274 4.170 -0.367 0.000 0.288 341 I C -1.049 174.502 176.117 -0.943 0.000 0.999 341 I CA -1.065 59.898 61.300 -0.561 0.000 1.129 341 I CB 1.811 39.650 38.000 -0.269 0.000 1.288 341 I HN 0.508 nan 8.210 nan 0.000 0.444 342 L N 6.765 127.648 121.223 -0.566 0.000 2.360 342 L HA 0.440 4.560 4.340 -0.367 0.000 0.276 342 L C 0.617 177.409 176.870 -0.130 0.000 1.121 342 L CA 0.265 54.946 54.840 -0.266 0.000 0.845 342 L CB 0.876 42.983 42.059 0.080 0.000 1.143 342 L HN 0.717 nan 8.230 nan 0.000 0.452 343 A N 4.159 126.937 122.820 -0.071 0.000 2.524 343 A HA 0.454 4.554 4.320 -0.367 0.000 0.250 343 A C 1.355 178.938 177.584 -0.002 0.000 1.078 343 A CA 0.409 52.427 52.037 -0.032 0.000 0.761 343 A CB -0.620 18.382 19.000 0.004 0.000 1.012 343 A HN 1.752 nan 8.150 nan 0.000 0.500 344 G N 1.696 110.491 108.800 -0.008 0.000 2.179 344 G HA2 -0.051 3.689 3.960 -0.367 0.000 0.260 344 G HA3 -0.051 3.689 3.960 -0.367 0.000 0.260 344 G C 0.914 175.821 174.900 0.011 0.000 0.977 344 G CA 0.679 45.782 45.100 0.004 0.000 0.641 344 G HN 1.852 nan 8.290 nan 0.000 0.533 345 G N -0.110 108.696 108.800 0.010 0.000 2.543 345 G HA2 0.601 4.341 3.960 -0.367 0.000 0.290 345 G HA3 0.601 4.341 3.960 -0.367 0.000 0.290 345 G C -0.616 174.301 174.900 0.028 0.000 1.310 345 G CA -0.198 44.916 45.100 0.023 0.000 1.025 345 G HN 0.074 nan 8.290 nan 0.000 0.502 346 P HA -0.048 nan 4.420 nan 0.000 0.217 346 P C 1.969 179.308 177.300 0.066 0.000 1.150 346 P CA 1.963 65.098 63.100 0.058 0.000 0.832 346 P CB 0.150 31.890 31.700 0.067 0.000 0.787 347 A N -0.303 122.572 122.820 0.091 0.000 1.929 347 A HA -0.201 3.899 4.320 -0.367 0.000 0.216 347 A C 2.181 179.774 177.584 0.015 0.000 1.176 347 A CA 1.967 54.058 52.037 0.091 0.000 0.628 347 A CB -1.460 17.662 19.000 0.203 0.000 0.816 347 A HN 0.126 nan 8.150 nan 0.000 0.444 348 D N -0.147 120.251 120.400 -0.003 0.000 2.117 348 D HA -0.086 4.334 4.640 -0.367 0.000 0.198 348 D C 1.780 178.068 176.300 -0.020 0.000 0.982 348 D CA 1.008 54.988 54.000 -0.033 0.000 0.828 348 D CB -0.202 40.570 40.800 -0.045 0.000 0.967 348 D HN 0.372 nan 8.370 nan 0.000 0.464 349 L N 0.073 121.294 121.223 -0.003 0.000 2.217 349 L HA -0.090 4.030 4.340 -0.367 0.000 0.211 349 L C 2.455 179.326 176.870 0.002 0.000 1.107 349 L CA 1.014 55.855 54.840 0.000 0.000 0.783 349 L CB -0.408 41.657 42.059 0.011 0.000 0.919 349 L HN 0.131 nan 8.230 nan 0.000 0.442 350 S N -0.152 115.553 115.700 0.009 0.000 2.382 350 S HA -0.152 4.098 4.470 -0.367 0.000 0.228 350 S C 1.731 176.321 174.600 -0.017 0.000 1.027 350 S CA 1.480 59.683 58.200 0.006 0.000 0.991 350 S CB -0.236 62.972 63.200 0.013 0.000 0.823 350 S HN 0.617 nan 8.310 nan 0.000 0.469 351 G N 0.257 109.038 108.800 -0.032 0.000 2.179 351 G HA2 -0.263 3.477 3.960 -0.367 0.000 0.260 351 G HA3 -0.263 3.477 3.960 -0.367 0.000 0.260 351 G C 0.620 175.477 174.900 -0.071 0.000 0.977 351 G CA 0.633 45.704 45.100 -0.049 0.000 0.641 351 G HN 0.617 nan 8.290 nan 0.000 0.533 352 E N -0.772 119.384 120.200 -0.074 0.000 2.372 352 E HA 0.352 4.482 4.350 -0.367 0.000 0.201 352 E C 1.107 177.630 176.600 -0.129 0.000 0.938 352 E CA -0.191 56.153 56.400 -0.093 0.000 0.944 352 E CB 0.498 30.157 29.700 -0.070 0.000 0.937 352 E HN 0.492 nan 8.360 nan 0.000 0.495 353 L N 1.448 122.590 121.223 -0.135 0.000 2.399 353 L HA 0.436 4.556 4.340 -0.367 0.000 0.265 353 L C 0.212 176.974 176.870 -0.180 0.000 1.089 353 L CA -0.473 54.260 54.840 -0.179 0.000 0.802 353 L CB 1.009 42.931 42.059 -0.228 0.000 1.180 353 L HN -0.102 nan 8.230 nan 0.000 0.454 354 R N 1.005 121.397 120.500 -0.180 0.000 2.740 354 R HA 0.310 4.430 4.340 -0.367 0.000 0.273 354 R C -1.082 175.169 176.300 -0.083 0.000 0.998 354 R CA -1.142 54.874 56.100 -0.140 0.000 0.900 354 R CB 2.374 32.550 30.300 -0.206 0.000 1.223 354 R HN 0.439 nan 8.270 nan 0.000 0.466 355 K N 0.480 120.830 120.400 -0.084 0.000 2.484 355 K HA 0.023 4.122 4.320 -0.367 0.000 0.280 355 K C 0.687 177.170 176.600 -0.195 0.000 1.013 355 K CA 1.630 57.822 56.287 -0.159 0.000 1.029 355 K CB 0.196 32.622 32.500 -0.124 0.000 0.902 355 K HN 0.804 nan 8.250 nan 0.000 0.481 356 G N 2.955 111.476 108.800 -0.465 0.000 2.176 356 G HA2 -0.200 3.540 3.960 -0.367 0.000 0.253 356 G HA3 -0.200 3.540 3.960 -0.367 0.000 0.253 356 G C -0.363 174.663 174.900 0.210 0.000 0.979 356 G CA 0.114 45.030 45.100 -0.306 0.000 0.641 356 G HN 0.737 nan 8.290 nan 0.000 0.530 357 D N 0.726 121.244 120.400 0.196 0.000 2.389 357 D HA 0.341 4.761 4.640 -0.367 0.000 0.247 357 D C 0.577 176.884 176.300 0.011 0.000 1.128 357 D CA 0.303 54.392 54.000 0.150 0.000 0.884 357 D CB 0.974 41.774 40.800 -0.001 0.000 1.194 357 D HN 0.483 nan 8.370 nan 0.000 0.441 358 Q N 2.186 121.879 119.800 -0.179 0.000 2.256 358 Q HA 0.355 4.475 4.340 -0.367 0.000 0.254 358 Q C -0.518 175.304 176.000 -0.296 0.000 0.916 358 Q CA -0.628 54.844 55.803 -0.552 0.000 0.932 358 Q CB 0.915 29.250 28.738 -0.671 0.000 1.207 358 Q HN 0.443 nan 8.270 nan 0.000 0.426 359 I N 5.925 126.332 120.570 -0.272 0.000 2.312 359 I HA 0.015 3.965 4.170 -0.367 0.000 0.291 359 I C 0.692 176.725 176.117 -0.141 0.000 1.031 359 I CA -0.078 61.123 61.300 -0.164 0.000 1.293 359 I CB 0.840 38.775 38.000 -0.108 0.000 1.403 359 I HN 0.708 nan 8.210 nan 0.000 0.484 360 L N 3.996 125.156 121.223 -0.105 0.000 2.298 360 L HA 0.180 4.300 4.340 -0.367 0.000 0.209 360 L C 0.903 177.739 176.870 -0.057 0.000 1.084 360 L CA 0.598 55.390 54.840 -0.081 0.000 0.816 360 L CB 0.021 42.041 42.059 -0.065 0.000 0.967 360 L HN 0.604 nan 8.230 nan 0.000 0.460 361 S N -1.058 114.613 115.700 -0.047 0.000 2.547 361 S HA 0.604 4.854 4.470 -0.367 0.000 0.270 361 S C -1.417 173.169 174.600 -0.024 0.000 1.150 361 S CA -0.499 57.682 58.200 -0.032 0.000 0.850 361 S CB 2.146 65.329 63.200 -0.028 0.000 1.118 361 S HN -0.210 nan 8.310 nan 0.000 0.461 362 V N 4.626 124.530 119.914 -0.016 0.000 2.447 362 V HA 0.479 4.379 4.120 -0.367 0.000 0.292 362 V C -0.527 175.560 176.094 -0.011 0.000 1.021 362 V CA -0.786 61.511 62.300 -0.006 0.000 0.850 362 V CB 1.240 33.066 31.823 0.006 0.000 1.005 362 V HN 1.017 nan 8.190 nan 0.000 0.426 363 N N 4.115 122.806 118.700 -0.014 0.000 2.716 363 N HA -0.225 4.295 4.740 -0.367 0.000 0.250 363 N C 1.274 176.776 175.510 -0.014 0.000 1.033 363 N CA 1.779 54.820 53.050 -0.016 0.000 0.727 363 N CB -0.958 37.520 38.487 -0.016 0.000 0.950 363 N HN 1.530 nan 8.380 nan 0.000 0.541 364 G N -3.125 105.667 108.800 -0.015 0.000 2.184 364 G HA2 -0.339 3.401 3.960 -0.367 0.000 0.264 364 G HA3 -0.339 3.401 3.960 -0.367 0.000 0.264 364 G C 0.094 174.986 174.900 -0.014 0.000 0.975 364 G CA 0.338 45.430 45.100 -0.014 0.000 0.642 364 G HN 0.523 nan 8.290 nan 0.000 0.536 365 V N 1.707 121.612 119.914 -0.014 0.000 2.455 365 V HA 0.413 4.313 4.120 -0.367 0.000 0.273 365 V C 0.442 176.526 176.094 -0.018 0.000 1.045 365 V CA -0.446 61.845 62.300 -0.014 0.000 0.976 365 V CB 1.609 33.424 31.823 -0.014 0.000 0.993 365 V HN 0.366 nan 8.190 nan 0.000 0.475 366 D N 4.475 124.864 120.400 -0.018 0.000 2.348 366 D HA 0.217 4.637 4.640 -0.367 0.000 0.253 366 D C 0.392 176.677 176.300 -0.026 0.000 1.161 366 D CA 0.122 54.109 54.000 -0.022 0.000 0.876 366 D CB 1.184 41.974 40.800 -0.018 0.000 1.160 366 D HN 0.462 nan 8.370 nan 0.000 0.459 367 L N 3.865 125.067 121.223 -0.035 0.000 2.906 367 L HA 0.252 4.372 4.340 -0.367 0.000 0.255 367 L C 2.145 178.983 176.870 -0.054 0.000 1.166 367 L CA -0.341 54.473 54.840 -0.042 0.000 0.977 367 L CB 0.227 42.257 42.059 -0.049 0.000 1.313 367 L HN 0.275 nan 8.230 nan 0.000 0.549 368 R N 0.732 121.203 120.500 -0.049 0.000 2.103 368 R HA -0.164 3.956 4.340 -0.367 0.000 0.242 368 R C 1.043 177.319 176.300 -0.041 0.000 1.142 368 R CA 1.493 57.562 56.100 -0.051 0.000 0.960 368 R CB -0.137 30.142 30.300 -0.035 0.000 0.858 368 R HN 0.165 nan 8.270 nan 0.000 0.439 369 N N -0.236 118.447 118.700 -0.028 0.000 2.480 369 N HA 0.186 4.706 4.740 -0.367 0.000 0.281 369 N C -1.513 173.988 175.510 -0.016 0.000 1.381 369 N CA -0.168 52.871 53.050 -0.019 0.000 0.903 369 N CB 0.876 39.357 38.487 -0.011 0.000 1.274 369 N HN 0.162 nan 8.380 nan 0.000 0.505 370 A N -0.017 122.790 122.820 -0.022 0.000 2.302 370 A HA 0.587 4.687 4.320 -0.367 0.000 0.285 370 A C 0.691 178.272 177.584 -0.004 0.000 1.105 370 A CA -0.461 51.567 52.037 -0.015 0.000 0.816 370 A CB 0.324 19.309 19.000 -0.025 0.000 1.067 370 A HN 0.416 nan 8.150 nan 0.000 0.489 371 S N 0.223 115.929 115.700 0.011 0.000 2.624 371 S HA 0.150 4.400 4.470 -0.367 0.000 0.263 371 S C 0.961 175.598 174.600 0.062 0.000 1.287 371 S CA 0.627 58.851 58.200 0.040 0.000 0.990 371 S CB 0.143 63.370 63.200 0.044 0.000 0.950 371 S HN 0.871 nan 8.310 nan 0.000 0.561 372 H N 0.317 119.391 119.070 0.008 0.000 2.352 372 H HA -0.115 4.229 4.556 -0.353 0.000 0.299 372 H C 2.033 177.372 175.328 0.018 0.000 1.097 372 H CA 2.388 58.448 56.048 0.020 0.000 1.311 372 H CB -0.145 29.631 29.762 0.025 0.000 1.377 372 H HN 0.799 nan 8.280 nan 0.000 0.504 373 E N 0.279 120.576 120.200 0.161 0.000 2.072 373 E HA -0.166 3.964 4.350 -0.367 0.000 0.191 373 E C 2.280 178.894 176.600 0.022 0.000 0.985 373 E CA 1.427 57.884 56.400 0.094 0.000 0.801 373 E CB -0.034 29.715 29.700 0.081 0.000 0.750 373 E HN 0.629 nan 8.360 nan 0.000 0.452 374 Q N -0.500 119.308 119.800 0.012 0.000 2.096 374 Q HA -0.142 3.978 4.340 -0.367 0.000 0.204 374 Q C 2.175 178.158 176.000 -0.029 0.000 0.982 374 Q CA 1.561 57.361 55.803 -0.006 0.000 0.850 374 Q CB -0.240 28.496 28.738 -0.004 0.000 0.901 374 Q HN 0.369 nan 8.270 nan 0.000 0.422 375 A N 0.924 123.710 122.820 -0.057 0.000 1.930 375 A HA -0.071 4.028 4.320 -0.367 0.000 0.217 375 A C 2.273 179.803 177.584 -0.090 0.000 1.175 375 A CA 1.457 53.446 52.037 -0.080 0.000 0.627 375 A CB -0.693 18.234 19.000 -0.122 0.000 0.815 375 A HN 0.393 nan 8.150 nan 0.000 0.443 376 A N -0.085 122.663 122.820 -0.121 0.000 1.930 376 A HA -0.039 4.061 4.320 -0.367 0.000 0.217 376 A C 2.091 179.648 177.584 -0.044 0.000 1.175 376 A CA 1.438 53.422 52.037 -0.089 0.000 0.627 376 A CB -0.551 18.418 19.000 -0.051 0.000 0.815 376 A HN 0.496 nan 8.150 nan 0.000 0.443 377 I N -0.312 120.241 120.570 -0.028 0.000 2.202 377 I HA -0.248 3.702 4.170 -0.367 0.000 0.242 377 I C 2.985 179.088 176.117 -0.023 0.000 1.091 377 I CA 0.979 62.268 61.300 -0.019 0.000 1.368 377 I CB -0.372 37.622 38.000 -0.009 0.000 1.058 377 I HN 0.343 nan 8.210 nan 0.000 0.410 378 A N 0.982 123.788 122.820 -0.024 0.000 1.908 378 A HA -0.189 3.911 4.320 -0.367 0.000 0.218 378 A C 2.308 179.879 177.584 -0.022 0.000 1.181 378 A CA 1.595 53.620 52.037 -0.021 0.000 0.627 378 A CB -0.887 18.101 19.000 -0.020 0.000 0.818 378 A HN 0.387 nan 8.150 nan 0.000 0.445 379 L N -0.841 120.364 121.223 -0.029 0.000 2.056 379 L HA -0.161 3.959 4.340 -0.367 0.000 0.207 379 L C 2.639 179.478 176.870 -0.051 0.000 1.078 379 L CA 1.807 56.624 54.840 -0.037 0.000 0.749 379 L CB -0.368 41.657 42.059 -0.058 0.000 0.901 379 L HN 0.469 nan 8.230 nan 0.000 0.433 380 K N 0.176 120.548 120.400 -0.048 0.000 2.097 380 K HA -0.168 3.932 4.320 -0.367 0.000 0.206 380 K C 1.334 177.916 176.600 -0.030 0.000 1.049 380 K CA 1.474 57.736 56.287 -0.042 0.000 0.933 380 K CB 0.075 32.556 32.500 -0.031 0.000 0.717 380 K HN 0.273 nan 8.250 nan 0.000 0.442 381 N N 0.137 118.822 118.700 -0.024 0.000 2.336 381 N HA 0.051 4.570 4.740 -0.367 0.000 0.189 381 N C 0.692 176.192 175.510 -0.016 0.000 1.113 381 N CA 0.462 53.502 53.050 -0.017 0.000 0.858 381 N CB 0.741 39.219 38.487 -0.013 0.000 0.970 381 N HN 0.220 nan 8.380 nan 0.000 0.471 382 A N 0.296 123.104 122.820 -0.020 0.000 2.206 382 A HA 0.427 4.527 4.320 -0.367 0.000 0.211 382 A C 1.210 178.783 177.584 -0.018 0.000 1.158 382 A CA 0.764 52.790 52.037 -0.018 0.000 0.761 382 A CB -0.400 18.589 19.000 -0.018 0.000 0.801 382 A HN 0.338 nan 8.150 nan 0.000 0.473 383 G N -1.658 107.132 108.800 -0.016 0.000 2.685 383 G HA2 -0.159 3.581 3.960 -0.367 0.000 0.387 383 G HA3 -0.159 3.581 3.960 -0.367 0.000 0.387 383 G C 0.209 175.103 174.900 -0.010 0.000 1.324 383 G CA 0.052 45.146 45.100 -0.010 0.000 0.878 383 G HN 0.090 nan 8.290 nan 0.000 0.527 384 Q N -0.616 119.188 119.800 0.005 0.000 2.187 384 Q HA 0.091 4.211 4.340 -0.367 0.000 0.199 384 Q C 1.273 177.283 176.000 0.017 0.000 0.957 384 Q CA 1.814 57.633 55.803 0.026 0.000 0.857 384 Q CB 0.035 28.804 28.738 0.053 0.000 0.929 384 Q HN 0.595 nan 8.270 nan 0.000 0.453 385 T N 1.250 115.791 114.554 -0.023 0.000 2.791 385 T HA 0.496 4.625 4.350 -0.367 0.000 0.288 385 T C -0.664 173.958 174.700 -0.129 0.000 0.999 385 T CA -0.350 61.662 62.100 -0.146 0.000 0.952 385 T CB 1.924 70.741 68.868 -0.086 0.000 0.938 385 T HN -0.247 nan 8.240 nan 0.000 0.444 386 V N 3.780 123.598 119.914 -0.159 0.000 2.444 386 V HA 0.429 4.329 4.120 -0.367 0.000 0.294 386 V C 0.229 176.277 176.094 -0.077 0.000 1.022 386 V CA -0.811 61.441 62.300 -0.080 0.000 0.850 386 V CB 1.912 33.711 31.823 -0.041 0.000 0.992 386 V HN 0.904 nan 8.190 nan 0.000 0.426 387 T N 6.672 121.195 114.554 -0.052 0.000 2.733 387 T HA 0.597 4.726 4.350 -0.367 0.000 0.294 387 T C -0.116 174.569 174.700 -0.025 0.000 0.956 387 T CA 0.037 62.112 62.100 -0.042 0.000 0.987 387 T CB 0.311 69.158 68.868 -0.036 0.000 0.920 387 T HN 0.382 nan 8.240 nan 0.000 0.470 388 I N 4.369 124.925 120.570 -0.024 0.000 2.377 388 I HA 0.370 4.320 4.170 -0.367 0.000 0.293 388 I C -0.248 175.845 176.117 -0.040 0.000 0.987 388 I CA -0.991 60.294 61.300 -0.025 0.000 1.185 388 I CB 1.350 39.337 38.000 -0.023 0.000 1.341 388 I HN 0.336 nan 8.210 nan 0.000 0.455 389 I N 5.777 126.322 120.570 -0.041 0.000 2.304 389 I HA 0.507 4.457 4.170 -0.367 0.000 0.291 389 I C 0.390 176.471 176.117 -0.060 0.000 1.018 389 I CA -0.183 61.090 61.300 -0.044 0.000 1.260 389 I CB 0.852 38.830 38.000 -0.036 0.000 1.390 389 I HN 0.565 nan 8.210 nan 0.000 0.475 390 A N 6.538 129.321 122.820 -0.062 0.000 2.413 390 A HA 0.757 4.857 4.320 -0.367 0.000 0.307 390 A C -0.671 176.891 177.584 -0.036 0.000 1.087 390 A CA -0.603 51.390 52.037 -0.073 0.000 0.750 390 A CB 2.193 21.136 19.000 -0.096 0.000 1.296 390 A HN 0.689 nan 8.150 nan 0.000 0.423 391 Q N 0.654 120.440 119.800 -0.023 0.000 2.304 391 Q HA 0.435 4.555 4.340 -0.367 0.000 0.270 391 Q C -2.122 173.945 176.000 0.111 0.000 1.035 391 Q CA -0.634 55.189 55.803 0.033 0.000 0.781 391 Q CB 1.737 30.479 28.738 0.006 0.000 1.261 391 Q HN 0.745 nan 8.270 nan 0.000 0.444 392 Y N 3.833 124.132 120.300 -0.000 0.000 2.436 392 Y HA 0.262 4.577 4.550 -0.392 0.000 0.343 392 Y C -0.880 175.069 175.900 0.082 0.000 1.008 392 Y CA 0.151 58.268 58.100 0.028 0.000 1.241 392 Y CB 0.613 39.075 38.460 0.004 0.000 1.153 392 Y HN 0.502 nan 8.280 nan 0.000 0.521 393 K N 8.663 128.992 120.400 -0.118 0.000 3.029 393 K HA 0.197 4.297 4.320 -0.367 0.000 0.169 393 K C -2.278 174.250 176.600 -0.119 0.000 1.090 393 K CA -1.430 54.833 56.287 -0.041 0.000 0.883 393 K CB 1.104 33.759 32.500 0.258 0.000 1.080 393 K HN 0.407 nan 8.250 nan 0.000 0.613 394 P HA -0.154 nan 4.420 nan 0.000 0.219 394 P C 0.581 177.823 177.300 -0.096 0.000 1.150 394 P CA 1.195 64.116 63.100 -0.299 0.000 0.814 394 P CB 0.480 31.904 31.700 -0.460 0.000 0.787 395 E N 0.218 120.357 120.200 -0.102 0.000 2.072 395 E HA -0.164 3.966 4.350 -0.367 0.000 0.190 395 E C 2.215 178.769 176.600 -0.077 0.000 0.982 395 E CA 0.739 57.097 56.400 -0.069 0.000 0.803 395 E CB -0.231 29.433 29.700 -0.061 0.000 0.755 395 E HN 0.392 nan 8.360 nan 0.000 0.453 396 E N 0.326 120.504 120.200 -0.036 0.000 2.106 396 E HA -0.220 3.910 4.350 -0.367 0.000 0.192 396 E C 1.913 178.438 176.600 -0.126 0.000 0.984 396 E CA 0.655 57.042 56.400 -0.022 0.000 0.806 396 E CB -0.122 29.679 29.700 0.168 0.000 0.750 396 E HN 0.255 nan 8.360 nan 0.000 0.458 397 Y N 1.172 121.227 120.300 -0.408 0.000 2.114 397 Y HA -0.252 4.087 4.550 -0.351 0.000 0.282 397 Y C 2.356 178.083 175.900 -0.288 0.000 1.165 397 Y CA 2.204 59.909 58.100 -0.658 0.000 1.148 397 Y CB -0.445 37.694 38.460 -0.534 0.000 0.972 397 Y HN 0.010 nan 8.280 nan 0.000 0.504 398 S N 0.287 115.869 115.700 -0.196 0.000 2.423 398 S HA -0.121 4.129 4.470 -0.367 0.000 0.231 398 S C 1.912 176.358 174.600 -0.257 0.000 1.014 398 S CA 1.030 59.099 58.200 -0.217 0.000 0.965 398 S CB -0.243 62.909 63.200 -0.081 0.000 0.785 398 S HN 0.457 nan 8.310 nan 0.000 0.495 399 R N -0.130 120.195 120.500 -0.292 0.000 2.092 399 R HA 0.001 4.121 4.340 -0.367 0.000 0.231 399 R C 1.575 177.614 176.300 -0.436 0.000 1.119 399 R CA 1.224 57.095 56.100 -0.382 0.000 0.970 399 R CB -0.326 29.659 30.300 -0.525 0.000 0.864 399 R HN 0.402 nan 8.270 nan 0.000 0.440 400 F N 0.424 120.211 119.950 -0.271 0.000 2.335 400 F HA 0.018 4.326 4.527 -0.365 0.000 0.296 400 F C 2.013 177.637 175.800 -0.293 0.000 1.091 400 F CA 0.820 58.670 58.000 -0.250 0.000 1.399 400 F CB 0.261 39.115 39.000 -0.244 0.000 1.067 400 F HN -0.119 nan 8.300 nan 0.000 0.520 401 E N -0.221 119.805 120.200 -0.289 0.000 2.539 401 E HA 0.313 4.443 4.350 -0.367 0.000 0.215 401 E C 1.006 177.457 176.600 -0.248 0.000 0.965 401 E CA 0.138 56.326 56.400 -0.353 0.000 1.019 401 E CB 0.088 29.324 29.700 -0.773 0.000 1.059 401 E HN 0.142 nan 8.360 nan 0.000 0.496 402 A N 0.000 122.691 122.820 -0.214 0.000 2.254 402 A HA 0.000 4.100 4.320 -0.367 0.000 0.244 402 A CA 0.000 51.966 52.037 -0.118 0.000 0.836 402 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 402 A HN 0.000 nan 8.150 nan 0.000 0.486