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 3i00_1_B DATA FIRST_RESID 367 DATA SEQUENCE GVNKDEKDHL IERLYREISG LKAQLENMKT ESQRVVLQLK GHVSELEADL DATA SEQUENCE AEQQHLRQQA ADDCEFLRAE LDELRRQRED 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 367 G HA2 0.000 nan 3.960 nan 0.000 0.244 367 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 367 G C 0.000 174.898 174.900 -0.004 0.000 0.946 367 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 368 V N 0.102 120.014 119.914 -0.002 0.000 2.511 368 V HA 0.006 4.128 4.120 0.003 0.000 0.257 368 V C 1.200 177.292 176.094 -0.003 0.000 1.088 368 V CA 3.470 65.769 62.300 -0.002 0.000 1.098 368 V CB -0.699 31.124 31.823 -0.001 0.000 0.674 368 V HN 0.798 nan 8.190 nan 0.000 0.470 369 N N -3.180 115.518 118.700 -0.003 0.000 3.782 369 N HA -0.076 4.666 4.740 0.003 0.000 0.115 369 N C 1.009 176.519 175.510 -0.001 0.000 0.873 369 N CA 0.621 53.669 53.050 -0.005 0.000 3.283 369 N CB -0.589 37.895 38.487 -0.006 0.000 1.181 369 N HN 0.595 nan 8.380 nan 0.000 0.817 370 K N 0.999 121.400 120.400 0.002 0.000 2.032 370 K HA -0.139 4.183 4.320 0.003 0.000 0.209 370 K C 0.836 177.444 176.600 0.012 0.000 1.048 370 K CA 1.821 58.111 56.287 0.006 0.000 0.927 370 K CB 0.111 32.615 32.500 0.007 0.000 0.712 370 K HN 0.144 nan 8.250 nan 0.000 0.441 371 D N 0.698 121.107 120.400 0.014 0.000 2.117 371 D HA -0.125 4.516 4.640 0.003 0.000 0.198 371 D C 1.828 178.153 176.300 0.042 0.000 0.982 371 D CA 1.170 55.185 54.000 0.026 0.000 0.828 371 D CB -0.112 40.699 40.800 0.018 0.000 0.967 371 D HN 0.290 nan 8.370 nan 0.000 0.464 372 E N 0.882 121.092 120.200 0.017 0.000 2.171 372 E HA -0.160 4.192 4.350 0.003 0.000 0.197 372 E C 1.957 178.589 176.600 0.054 0.000 0.997 372 E CA 1.038 57.447 56.400 0.014 0.000 0.810 372 E CB -0.021 29.667 29.700 -0.020 0.000 0.738 372 E HN 0.302 nan 8.360 nan 0.000 0.467 373 K N 0.126 120.544 120.400 0.030 0.000 2.137 373 K HA -0.048 4.274 4.320 0.003 0.000 0.202 373 K C 1.511 178.111 176.600 0.001 0.000 1.052 373 K CA 1.016 57.310 56.287 0.012 0.000 0.961 373 K CB 0.062 32.561 32.500 -0.003 0.000 0.741 373 K HN 0.046 nan 8.250 nan 0.000 0.452 374 D N 0.516 120.926 120.400 0.017 0.000 2.123 374 D HA -0.179 4.463 4.640 0.003 0.000 0.196 374 D C 1.827 178.136 176.300 0.016 0.000 0.992 374 D CA 1.304 55.310 54.000 0.010 0.000 0.833 374 D CB -0.264 40.554 40.800 0.030 0.000 0.954 374 D HN 0.314 nan 8.370 nan 0.000 0.455 375 H N 0.200 119.252 119.070 -0.031 0.000 2.290 375 H HA -0.133 4.426 4.556 0.004 0.000 0.298 375 H C 2.081 177.379 175.328 -0.049 0.000 1.087 375 H CA 1.644 57.675 56.048 -0.028 0.000 1.291 375 H CB -0.342 29.409 29.762 -0.019 0.000 1.369 375 H HN 0.071 nan 8.280 nan 0.000 0.492 376 L N 0.323 121.573 121.223 0.045 0.000 2.046 376 L HA -0.083 4.259 4.340 0.003 0.000 0.208 376 L C 2.271 179.041 176.870 -0.165 0.000 1.077 376 L CA 1.566 56.383 54.840 -0.038 0.000 0.747 376 L CB -0.711 41.358 42.059 0.017 0.000 0.896 376 L HN 0.498 nan 8.230 nan 0.000 0.432 377 I N -0.210 120.241 120.570 -0.199 0.000 2.194 377 I HA -0.327 3.845 4.170 0.003 0.000 0.246 377 I C 2.528 178.317 176.117 -0.546 0.000 1.093 377 I CA 1.670 62.731 61.300 -0.399 0.000 1.355 377 I CB -0.314 37.463 38.000 -0.372 0.000 1.046 377 I HN 0.415 nan 8.210 nan 0.000 0.413 378 E N 1.128 121.149 120.200 -0.299 0.000 2.051 378 E HA -0.213 4.139 4.350 0.003 0.000 0.192 378 E C 2.251 178.779 176.600 -0.120 0.000 0.991 378 E CA 1.385 57.705 56.400 -0.133 0.000 0.799 378 E CB -0.051 29.600 29.700 -0.080 0.000 0.748 378 E HN 0.141 nan 8.360 nan 0.000 0.449 379 R N 0.219 120.598 120.500 -0.202 0.000 2.105 379 R HA -0.077 4.264 4.340 0.003 0.000 0.239 379 R C 2.504 178.754 176.300 -0.083 0.000 1.135 379 R CA 1.217 57.230 56.100 -0.145 0.000 0.967 379 R CB -1.009 29.190 30.300 -0.169 0.000 0.861 379 R HN 0.354 nan 8.270 nan 0.000 0.442 380 L N -0.820 120.327 121.223 -0.127 0.000 2.109 380 L HA -0.135 4.206 4.340 0.003 0.000 0.207 380 L C 2.274 179.147 176.870 0.005 0.000 1.086 380 L CA 0.957 55.743 54.840 -0.090 0.000 0.760 380 L CB -0.647 41.324 42.059 -0.146 0.000 0.910 380 L HN 0.045 nan 8.230 nan 0.000 0.437 381 Y N 0.930 121.211 120.300 -0.030 0.000 2.114 381 Y HA -0.267 4.284 4.550 0.002 0.000 0.282 381 Y C 2.811 178.696 175.900 -0.025 0.000 1.165 381 Y CA 1.175 59.260 58.100 -0.026 0.000 1.148 381 Y CB -0.795 37.649 38.460 -0.028 0.000 0.972 381 Y HN 0.111 nan 8.280 nan 0.000 0.504 382 R N -0.260 120.315 120.500 0.125 0.000 2.092 382 R HA -0.162 4.180 4.340 0.003 0.000 0.231 382 R C 2.226 178.549 176.300 0.038 0.000 1.119 382 R CA 1.408 57.543 56.100 0.058 0.000 0.970 382 R CB -0.344 29.970 30.300 0.023 0.000 0.864 382 R HN 0.440 nan 8.270 nan 0.000 0.440 383 E N 0.893 121.111 120.200 0.030 0.000 2.047 383 E HA -0.167 4.185 4.350 0.003 0.000 0.191 383 E C 1.971 178.588 176.600 0.028 0.000 0.987 383 E CA 0.893 57.305 56.400 0.020 0.000 0.799 383 E CB 0.149 29.854 29.700 0.008 0.000 0.752 383 E HN 0.141 nan 8.360 nan 0.000 0.449 384 I N 1.531 122.128 120.570 0.046 0.000 2.151 384 I HA -0.301 3.870 4.170 0.003 0.000 0.243 384 I C 2.803 178.941 176.117 0.034 0.000 1.080 384 I CA 1.767 63.095 61.300 0.048 0.000 1.339 384 I CB -1.508 36.541 38.000 0.081 0.000 1.039 384 I HN 0.258 nan 8.210 nan 0.000 0.409 385 S N 1.076 116.798 115.700 0.036 0.000 2.368 385 S HA -0.110 4.361 4.470 0.003 0.000 0.225 385 S C 2.242 176.850 174.600 0.013 0.000 1.030 385 S CA 1.286 59.497 58.200 0.018 0.000 0.999 385 S CB -1.190 62.019 63.200 0.014 0.000 0.844 385 S HN 0.446 nan 8.310 nan 0.000 0.459 386 G N 1.622 110.431 108.800 0.015 0.000 2.442 386 G HA2 -0.081 3.881 3.960 0.003 0.000 0.219 386 G HA3 -0.081 3.881 3.960 0.003 0.000 0.219 386 G C 1.496 176.401 174.900 0.009 0.000 1.141 386 G CA 0.976 46.083 45.100 0.010 0.000 0.763 386 G HN 0.519 nan 8.290 nan 0.000 0.554 387 L N -0.428 120.802 121.223 0.012 0.000 2.109 387 L HA 0.029 4.371 4.340 0.003 0.000 0.207 387 L C 2.912 179.786 176.870 0.008 0.000 1.086 387 L CA 1.055 55.901 54.840 0.010 0.000 0.760 387 L CB -0.117 41.950 42.059 0.012 0.000 0.910 387 L HN 0.174 nan 8.230 nan 0.000 0.437 388 K N -0.430 119.975 120.400 0.008 0.000 2.167 388 K HA -0.002 4.320 4.320 0.003 0.000 0.203 388 K C 2.163 178.765 176.600 0.003 0.000 1.052 388 K CA 0.937 57.227 56.287 0.005 0.000 0.956 388 K CB -0.086 32.417 32.500 0.004 0.000 0.735 388 K HN 0.230 nan 8.250 nan 0.000 0.451 389 A N 1.465 124.286 122.820 0.003 0.000 1.930 389 A HA -0.199 4.123 4.320 0.003 0.000 0.217 389 A C 2.006 179.591 177.584 0.002 0.000 1.175 389 A CA 1.202 53.239 52.037 0.002 0.000 0.627 389 A CB -0.319 18.682 19.000 0.002 0.000 0.815 389 A HN 0.264 nan 8.150 nan 0.000 0.443 390 Q N -0.599 119.203 119.800 0.003 0.000 2.084 390 Q HA -0.078 4.263 4.340 0.003 0.000 0.202 390 Q C 2.048 178.049 176.000 0.003 0.000 0.978 390 Q CA 1.377 57.182 55.803 0.003 0.000 0.844 390 Q CB -0.281 28.459 28.738 0.004 0.000 0.898 390 Q HN 0.662 nan 8.270 nan 0.000 0.426 391 L N 0.568 121.793 121.223 0.003 0.000 2.046 391 L HA -0.210 4.132 4.340 0.003 0.000 0.208 391 L C 2.331 179.202 176.870 0.002 0.000 1.077 391 L CA 1.237 56.079 54.840 0.003 0.000 0.747 391 L CB -0.248 41.813 42.059 0.003 0.000 0.896 391 L HN 0.251 nan 8.230 nan 0.000 0.432 392 E N -0.212 119.989 120.200 0.001 0.000 2.051 392 E HA -0.258 4.094 4.350 0.003 0.000 0.192 392 E C 1.864 178.465 176.600 0.001 0.000 0.991 392 E CA 1.588 57.988 56.400 0.001 0.000 0.799 392 E CB -0.098 29.602 29.700 -0.000 0.000 0.748 392 E HN 0.442 nan 8.360 nan 0.000 0.449 393 N N -0.174 118.527 118.700 0.001 0.000 2.244 393 N HA -0.079 4.662 4.740 0.003 0.000 0.183 393 N C 1.825 177.337 175.510 0.002 0.000 1.016 393 N CA 0.805 53.856 53.050 0.001 0.000 0.866 393 N CB 0.124 38.612 38.487 0.001 0.000 0.980 393 N HN 0.069 nan 8.380 nan 0.000 0.430 394 M N 0.751 120.352 119.600 0.002 0.000 2.086 394 M HA -0.176 4.306 4.480 0.003 0.000 0.261 394 M C 2.028 178.330 176.300 0.003 0.000 1.067 394 M CA 1.379 56.680 55.300 0.003 0.000 1.116 394 M CB -0.276 32.326 32.600 0.003 0.000 1.348 394 M HN 0.251 nan 8.290 nan 0.000 0.407 395 K N -1.257 119.144 120.400 0.002 0.000 2.155 395 K HA -0.043 4.279 4.320 0.003 0.000 0.203 395 K C 1.568 178.170 176.600 0.002 0.000 1.052 395 K CA 1.608 57.896 56.287 0.002 0.000 0.948 395 K CB -0.615 31.886 32.500 0.002 0.000 0.728 395 K HN 0.135 nan 8.250 nan 0.000 0.448 396 T N 1.327 115.882 114.554 0.002 0.000 2.746 396 T HA -0.156 4.196 4.350 0.003 0.000 0.267 396 T C 2.385 177.086 174.700 0.002 0.000 1.039 396 T CA 2.246 64.347 62.100 0.001 0.000 1.142 396 T CB -0.352 68.516 68.868 0.001 0.000 0.866 396 T HN 0.696 nan 8.240 nan 0.000 0.444 397 E N 1.109 121.311 120.200 0.002 0.000 2.072 397 E HA -0.112 4.240 4.350 0.003 0.000 0.191 397 E C 2.291 178.894 176.600 0.004 0.000 0.985 397 E CA 1.665 58.067 56.400 0.003 0.000 0.801 397 E CB -1.076 28.625 29.700 0.003 0.000 0.750 397 E HN 0.524 nan 8.360 nan 0.000 0.452 398 S N -0.064 115.638 115.700 0.004 0.000 2.356 398 S HA -0.265 4.207 4.470 0.003 0.000 0.223 398 S C 2.331 176.935 174.600 0.005 0.000 1.032 398 S CA 1.775 59.977 58.200 0.005 0.000 1.005 398 S CB -0.290 62.913 63.200 0.004 0.000 0.867 398 S HN 0.637 nan 8.310 nan 0.000 0.449 399 Q N 0.245 120.047 119.800 0.004 0.000 2.181 399 Q HA -0.111 4.231 4.340 0.003 0.000 0.205 399 Q C 2.463 178.467 176.000 0.005 0.000 0.980 399 Q CA 1.440 57.245 55.803 0.004 0.000 0.862 399 Q CB -0.206 28.534 28.738 0.003 0.000 0.905 399 Q HN 0.546 nan 8.270 nan 0.000 0.429 400 R N 0.107 120.609 120.500 0.005 0.000 2.066 400 R HA -0.123 4.218 4.340 0.003 0.000 0.232 400 R C 2.265 178.569 176.300 0.007 0.000 1.131 400 R CA 1.242 57.345 56.100 0.005 0.000 0.955 400 R CB -0.300 30.002 30.300 0.003 0.000 0.851 400 R HN 0.204 nan 8.270 nan 0.000 0.432 401 V N 0.122 120.041 119.914 0.009 0.000 2.323 401 V HA -0.156 3.966 4.120 0.003 0.000 0.244 401 V C 2.100 178.204 176.094 0.017 0.000 1.041 401 V CA 1.723 64.031 62.300 0.013 0.000 1.025 401 V CB 0.031 31.862 31.823 0.012 0.000 0.656 401 V HN 0.218 nan 8.190 nan 0.000 0.451 402 V N 0.057 119.979 119.914 0.014 0.000 2.343 402 V HA -0.260 3.862 4.120 0.003 0.000 0.247 402 V C 2.447 178.551 176.094 0.017 0.000 1.051 402 V CA 2.443 64.752 62.300 0.014 0.000 1.036 402 V CB -0.620 31.209 31.823 0.010 0.000 0.654 402 V HN 0.626 nan 8.190 nan 0.000 0.451 403 L N 0.035 121.266 121.223 0.014 0.000 2.042 403 L HA -0.232 4.110 4.340 0.003 0.000 0.210 403 L C 2.681 179.562 176.870 0.019 0.000 1.076 403 L CA 2.144 56.992 54.840 0.014 0.000 0.749 403 L CB -0.498 41.566 42.059 0.008 0.000 0.893 403 L HN 0.379 nan 8.230 nan 0.000 0.432 404 Q N -0.000 119.812 119.800 0.020 0.000 2.119 404 Q HA -0.201 4.140 4.340 0.003 0.000 0.201 404 Q C 2.187 178.221 176.000 0.058 0.000 0.972 404 Q CA 1.922 57.740 55.803 0.025 0.000 0.847 404 Q CB -0.300 28.448 28.738 0.016 0.000 0.903 404 Q HN 0.648 nan 8.270 nan 0.000 0.433 405 L N 0.509 121.768 121.223 0.060 0.000 2.056 405 L HA -0.139 4.202 4.340 0.003 0.000 0.207 405 L C 2.726 179.640 176.870 0.073 0.000 1.078 405 L CA 1.271 56.158 54.840 0.079 0.000 0.749 405 L CB -0.285 41.800 42.059 0.044 0.000 0.901 405 L HN 0.099 nan 8.230 nan 0.000 0.433 406 K N -0.199 120.229 120.400 0.047 0.000 2.097 406 K HA -0.113 4.209 4.320 0.003 0.000 0.206 406 K C 2.110 178.739 176.600 0.048 0.000 1.049 406 K CA 1.253 57.562 56.287 0.036 0.000 0.933 406 K CB -0.412 32.102 32.500 0.023 0.000 0.717 406 K HN 0.407 nan 8.250 nan 0.000 0.442 407 G N -0.083 108.749 108.800 0.052 0.000 2.402 407 G HA2 -0.282 3.680 3.960 0.003 0.000 0.216 407 G HA3 -0.282 3.680 3.960 0.003 0.000 0.216 407 G C 1.244 176.200 174.900 0.094 0.000 1.162 407 G CA 0.944 46.074 45.100 0.050 0.000 0.777 407 G HN 0.434 nan 8.290 nan 0.000 0.539 408 H N -0.593 118.476 119.070 -0.001 0.000 2.353 408 H HA -0.049 4.506 4.556 -0.000 0.000 0.300 408 H C 2.715 178.043 175.328 -0.001 0.000 1.090 408 H CA 0.871 56.919 56.048 -0.001 0.000 1.327 408 H CB 0.215 29.976 29.762 -0.000 0.000 1.383 408 H HN 0.173 nan 8.280 nan 0.000 0.508 409 V N 0.516 120.493 119.914 0.106 0.000 2.255 409 V HA -0.310 3.811 4.120 0.003 0.000 0.247 409 V C 2.622 178.738 176.094 0.035 0.000 1.051 409 V CA 2.162 64.473 62.300 0.019 0.000 1.018 409 V CB -0.545 31.280 31.823 0.004 0.000 0.641 409 V HN 0.657 nan 8.190 nan 0.000 0.445 410 S N -0.740 114.988 115.700 0.046 0.000 2.428 410 S HA -0.195 4.277 4.470 0.003 0.000 0.230 410 S C 1.889 176.512 174.600 0.039 0.000 1.014 410 S CA 1.362 59.581 58.200 0.033 0.000 0.957 410 S CB -0.363 62.851 63.200 0.024 0.000 0.784 410 S HN 0.744 nan 8.310 nan 0.000 0.499 411 E N 1.376 121.614 120.200 0.063 0.000 2.106 411 E HA -0.078 4.273 4.350 0.003 0.000 0.192 411 E C 1.988 178.631 176.600 0.072 0.000 0.984 411 E CA 0.945 57.384 56.400 0.065 0.000 0.806 411 E CB -0.226 29.520 29.700 0.077 0.000 0.750 411 E HN 0.563 nan 8.360 nan 0.000 0.458 412 L N 0.651 121.928 121.223 0.089 0.000 2.056 412 L HA -0.171 4.171 4.340 0.003 0.000 0.207 412 L C 2.449 179.333 176.870 0.024 0.000 1.078 412 L CA 1.361 56.231 54.840 0.050 0.000 0.749 412 L CB -0.309 41.750 42.059 -0.000 0.000 0.901 412 L HN 0.193 nan 8.230 nan 0.000 0.433 413 E N -0.041 120.171 120.200 0.019 0.000 2.077 413 E HA -0.213 4.138 4.350 0.003 0.000 0.193 413 E C 2.286 178.895 176.600 0.014 0.000 0.989 413 E CA 1.077 57.484 56.400 0.012 0.000 0.800 413 E CB -0.143 29.562 29.700 0.009 0.000 0.746 413 E HN 0.493 nan 8.360 nan 0.000 0.452 414 A N 1.836 124.666 122.820 0.017 0.000 1.883 414 A HA -0.242 4.080 4.320 0.003 0.000 0.217 414 A C 1.716 179.308 177.584 0.014 0.000 1.186 414 A CA 1.903 53.947 52.037 0.011 0.000 0.624 414 A CB -0.408 18.598 19.000 0.010 0.000 0.822 414 A HN 0.110 nan 8.150 nan 0.000 0.444 415 D N -0.311 120.101 120.400 0.021 0.000 2.178 415 D HA -0.062 4.579 4.640 0.003 0.000 0.202 415 D C 1.885 178.200 176.300 0.024 0.000 0.974 415 D CA 0.758 54.772 54.000 0.023 0.000 0.841 415 D CB -0.275 40.542 40.800 0.029 0.000 0.953 415 D HN 0.433 nan 8.370 nan 0.000 0.478 416 L N 0.688 121.923 121.223 0.020 0.000 2.056 416 L HA -0.127 4.215 4.340 0.003 0.000 0.207 416 L C 2.443 179.328 176.870 0.026 0.000 1.078 416 L CA 1.110 55.961 54.840 0.019 0.000 0.749 416 L CB -0.246 41.821 42.059 0.013 0.000 0.901 416 L HN -0.033 nan 8.230 nan 0.000 0.433 417 A N -0.786 122.048 122.820 0.024 0.000 1.933 417 A HA -0.249 4.072 4.320 0.003 0.000 0.218 417 A C 2.274 179.888 177.584 0.050 0.000 1.175 417 A CA 1.798 53.853 52.037 0.030 0.000 0.628 417 A CB -0.437 18.572 19.000 0.015 0.000 0.814 417 A HN 0.482 nan 8.150 nan 0.000 0.444 418 E N -0.845 119.380 120.200 0.042 0.000 2.112 418 E HA -0.179 4.172 4.350 0.003 0.000 0.190 418 E C 1.952 178.613 176.600 0.102 0.000 0.979 418 E CA 0.757 57.196 56.400 0.066 0.000 0.814 418 E CB -0.066 29.653 29.700 0.032 0.000 0.762 418 E HN 0.513 nan 8.360 nan 0.000 0.460 419 Q N 0.366 120.203 119.800 0.063 0.000 2.124 419 Q HA -0.157 4.185 4.340 0.003 0.000 0.202 419 Q C 2.083 178.110 176.000 0.046 0.000 0.977 419 Q CA 1.100 56.932 55.803 0.049 0.000 0.850 419 Q CB -0.208 28.549 28.738 0.031 0.000 0.901 419 Q HN 0.384 nan 8.270 nan 0.000 0.429 420 Q N -0.467 119.364 119.800 0.053 0.000 2.119 420 Q HA -0.153 4.189 4.340 0.003 0.000 0.201 420 Q C 2.074 178.106 176.000 0.054 0.000 0.972 420 Q CA 0.939 56.768 55.803 0.044 0.000 0.847 420 Q CB -0.280 28.484 28.738 0.042 0.000 0.903 420 Q HN 0.602 nan 8.270 nan 0.000 0.433 421 H N 0.686 119.757 119.070 0.001 0.000 2.353 421 H HA -0.084 4.474 4.556 0.003 0.000 0.300 421 H C 1.948 177.275 175.328 -0.001 0.000 1.090 421 H CA 1.211 57.259 56.048 -0.000 0.000 1.327 421 H CB 0.036 29.797 29.762 -0.001 0.000 1.383 421 H HN 0.178 nan 8.280 nan 0.000 0.508 422 L N 0.041 121.221 121.223 -0.072 0.000 2.179 422 L HA -0.058 4.284 4.340 0.003 0.000 0.208 422 L C 3.108 179.922 176.870 -0.093 0.000 1.096 422 L CA 0.629 55.403 54.840 -0.111 0.000 0.779 422 L CB -0.320 41.746 42.059 0.013 0.000 0.922 422 L HN 0.154 nan 8.230 nan 0.000 0.443 423 R N 0.047 120.517 120.500 -0.050 0.000 2.083 423 R HA -0.253 4.089 4.340 0.003 0.000 0.237 423 R C 2.384 178.652 176.300 -0.055 0.000 1.137 423 R CA 1.903 57.981 56.100 -0.037 0.000 0.951 423 R CB -0.145 30.146 30.300 -0.014 0.000 0.851 423 R HN 0.201 nan 8.270 nan 0.000 0.434 424 Q N 0.614 120.370 119.800 -0.073 0.000 2.061 424 Q HA -0.258 4.084 4.340 0.003 0.000 0.204 424 Q C 1.981 177.917 176.000 -0.106 0.000 0.984 424 Q CA 2.201 57.958 55.803 -0.077 0.000 0.846 424 Q CB -0.226 28.467 28.738 -0.075 0.000 0.902 424 Q HN 0.389 nan 8.270 nan 0.000 0.421 425 Q N -1.012 118.675 119.800 -0.188 0.000 2.061 425 Q HA -0.196 4.146 4.340 0.003 0.000 0.204 425 Q C 1.909 177.850 176.000 -0.099 0.000 0.984 425 Q CA 1.724 57.420 55.803 -0.179 0.000 0.846 425 Q CB -0.379 28.191 28.738 -0.280 0.000 0.902 425 Q HN 0.523 nan 8.270 nan 0.000 0.421 426 A N 0.537 123.309 122.820 -0.079 0.000 1.933 426 A HA -0.137 4.185 4.320 0.003 0.000 0.218 426 A C 2.241 179.811 177.584 -0.023 0.000 1.175 426 A CA 1.680 53.692 52.037 -0.042 0.000 0.628 426 A CB -0.928 18.052 19.000 -0.032 0.000 0.814 426 A HN 0.560 nan 8.150 nan 0.000 0.444 427 A N 0.279 123.084 122.820 -0.025 0.000 1.877 427 A HA -0.176 4.146 4.320 0.003 0.000 0.216 427 A C 1.729 179.317 177.584 0.007 0.000 1.186 427 A CA 1.874 53.906 52.037 -0.007 0.000 0.620 427 A CB -0.627 18.366 19.000 -0.010 0.000 0.822 427 A HN 0.457 nan 8.150 nan 0.000 0.443 428 D N -0.146 120.252 120.400 -0.002 0.000 2.144 428 D HA -0.134 4.508 4.640 0.003 0.000 0.199 428 D C 1.525 177.857 176.300 0.053 0.000 0.984 428 D CA 1.543 55.556 54.000 0.021 0.000 0.834 428 D CB -0.388 40.410 40.800 -0.004 0.000 0.955 428 D HN 0.477 nan 8.370 nan 0.000 0.465 429 D N -0.348 120.062 120.400 0.017 0.000 2.097 429 D HA -0.090 4.552 4.640 0.003 0.000 0.197 429 D C 1.983 178.336 176.300 0.089 0.000 0.984 429 D CA 0.616 54.631 54.000 0.025 0.000 0.826 429 D CB -0.281 40.506 40.800 -0.021 0.000 0.973 429 D HN 0.106 nan 8.370 nan 0.000 0.460 430 C N 0.695 120.028 119.300 0.055 0.000 2.413 430 C HA -0.121 4.341 4.460 0.003 0.000 0.276 430 C C 2.565 177.598 174.990 0.071 0.000 1.236 430 C CA 1.216 60.267 59.018 0.055 0.000 1.735 430 C CB -1.034 26.723 27.740 0.028 0.000 2.031 430 C HN 0.519 nan 8.230 nan 0.000 0.474 431 E N -0.339 119.903 120.200 0.071 0.000 2.086 431 E HA -0.310 4.041 4.350 0.003 0.000 0.200 431 E C 1.963 178.616 176.600 0.089 0.000 1.012 431 E CA 1.784 58.223 56.400 0.066 0.000 0.812 431 E CB -0.443 29.294 29.700 0.062 0.000 0.743 431 E HN 0.658 nan 8.360 nan 0.000 0.453 432 F N 0.462 120.406 119.950 -0.009 0.000 2.075 432 F HA -0.204 4.325 4.527 0.003 0.000 0.297 432 F C 2.072 177.868 175.800 -0.006 0.000 1.113 432 F CA 1.134 59.130 58.000 -0.008 0.000 1.218 432 F CB -0.267 38.728 39.000 -0.008 0.000 0.984 432 F HN 0.090 nan 8.300 nan 0.000 0.472 433 L N 0.688 122.065 121.223 0.257 0.000 2.013 433 L HA -0.246 4.096 4.340 0.003 0.000 0.212 433 L C 2.556 179.444 176.870 0.029 0.000 1.073 433 L CA 1.844 56.768 54.840 0.140 0.000 0.753 433 L CB -1.248 40.882 42.059 0.119 0.000 0.890 433 L HN 0.128 nan 8.230 nan 0.000 0.432 434 R N -1.180 119.331 120.500 0.018 0.000 2.115 434 R HA -0.112 4.229 4.340 0.003 0.000 0.230 434 R C 2.144 178.416 176.300 -0.047 0.000 1.111 434 R CA 1.155 57.249 56.100 -0.010 0.000 0.976 434 R CB -0.156 30.143 30.300 -0.001 0.000 0.870 434 R HN 0.394 nan 8.270 nan 0.000 0.445 435 A N 0.373 123.141 122.820 -0.087 0.000 1.969 435 A HA -0.138 4.183 4.320 0.003 0.000 0.218 435 A C 1.826 179.312 177.584 -0.163 0.000 1.169 435 A CA 1.180 53.138 52.037 -0.133 0.000 0.635 435 A CB -0.243 18.646 19.000 -0.185 0.000 0.810 435 A HN 0.398 nan 8.150 nan 0.000 0.445 436 E N -0.297 119.787 120.200 -0.193 0.000 2.028 436 E HA -0.112 4.239 4.350 0.003 0.000 0.191 436 E C 1.950 178.503 176.600 -0.077 0.000 0.988 436 E CA 0.914 57.219 56.400 -0.159 0.000 0.799 436 E CB -0.230 29.389 29.700 -0.135 0.000 0.755 436 E HN 0.586 nan 8.360 nan 0.000 0.447 437 L N 1.272 122.467 121.223 -0.048 0.000 1.978 437 L HA -0.299 4.043 4.340 0.003 0.000 0.218 437 L C 2.137 178.988 176.870 -0.032 0.000 1.075 437 L CA 1.596 56.419 54.840 -0.028 0.000 0.767 437 L CB -0.396 41.654 42.059 -0.015 0.000 0.890 437 L HN 0.131 nan 8.230 nan 0.000 0.434 438 D N -0.765 119.612 120.400 -0.038 0.000 2.116 438 D HA -0.240 4.402 4.640 0.003 0.000 0.193 438 D C 2.095 178.373 176.300 -0.038 0.000 0.998 438 D CA 1.369 55.348 54.000 -0.035 0.000 0.836 438 D CB -0.097 40.680 40.800 -0.038 0.000 0.951 438 D HN 0.268 nan 8.370 nan 0.000 0.449 439 E N -0.056 120.113 120.200 -0.052 0.000 2.072 439 E HA -0.088 4.264 4.350 0.003 0.000 0.190 439 E C 1.865 178.441 176.600 -0.038 0.000 0.982 439 E CA 0.315 56.686 56.400 -0.049 0.000 0.803 439 E CB -0.339 29.320 29.700 -0.067 0.000 0.755 439 E HN 0.137 nan 8.360 nan 0.000 0.453 440 L N 0.975 122.175 121.223 -0.038 0.000 2.083 440 L HA -0.102 4.239 4.340 0.003 0.000 0.209 440 L C 2.004 178.863 176.870 -0.019 0.000 1.083 440 L CA 1.750 56.574 54.840 -0.026 0.000 0.752 440 L CB -0.351 41.694 42.059 -0.022 0.000 0.899 440 L HN 0.067 nan 8.230 nan 0.000 0.433 441 R N -1.023 119.466 120.500 -0.019 0.000 2.092 441 R HA -0.117 4.225 4.340 0.003 0.000 0.231 441 R C 2.385 178.676 176.300 -0.015 0.000 1.119 441 R CA 1.128 57.219 56.100 -0.015 0.000 0.970 441 R CB -0.480 29.812 30.300 -0.014 0.000 0.864 441 R HN 0.373 nan 8.270 nan 0.000 0.440 442 R N 0.834 121.323 120.500 -0.019 0.000 2.073 442 R HA -0.114 4.227 4.340 0.003 0.000 0.234 442 R C 2.271 178.561 176.300 -0.016 0.000 1.134 442 R CA 1.350 57.439 56.100 -0.018 0.000 0.952 442 R CB 0.027 30.314 30.300 -0.022 0.000 0.850 442 R HN 0.261 nan 8.270 nan 0.000 0.433 443 Q N -0.120 119.670 119.800 -0.017 0.000 2.167 443 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 443 Q C 2.023 178.016 176.000 -0.011 0.000 0.970 443 Q CA 1.262 57.057 55.803 -0.015 0.000 0.855 443 Q CB -0.066 28.662 28.738 -0.016 0.000 0.911 443 Q HN 0.350 nan 8.270 nan 0.000 0.438 444 R N 0.480 120.974 120.500 -0.011 0.000 2.119 444 R HA -0.038 4.304 4.340 0.003 0.000 0.222 444 R C 1.780 178.075 176.300 -0.007 0.000 1.088 444 R CA 0.537 56.632 56.100 -0.008 0.000 0.984 444 R CB 0.068 30.363 30.300 -0.008 0.000 0.884 444 R HN 0.327 nan 8.270 nan 0.000 0.447 445 E N 0.752 120.947 120.200 -0.008 0.000 2.463 445 E HA -0.088 4.263 4.350 0.003 0.000 0.201 445 E C -0.063 176.533 176.600 -0.007 0.000 1.045 445 E CA 0.575 56.970 56.400 -0.007 0.000 0.872 445 E CB 0.082 29.778 29.700 -0.008 0.000 0.797 445 E HN 0.368 nan 8.360 nan 0.000 0.538 446 D N 0.000 120.396 120.400 -0.007 0.000 6.856 446 D HA 0.000 4.642 4.640 0.003 0.000 0.175 446 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 446 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 446 D HN 0.000 nan 8.370 nan 0.000 0.683