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 2qa7_1_C DATA FIRST_RESID 371 DATA SEQUENCE DEKDHLIERL YREISGLKAQ LENMKTESQR VVLQLKGHVS ELEADLAEQQ DATA SEQUENCE HLRQQAADDC EFLRAELDEL RRQREDTEKA QRSLSEIERK AQANEQRYSK DATA SEQUENCE LK 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 371 D HA 0.000 nan 4.640 nan 0.000 0.175 371 D C 0.000 176.062 176.300 -0.397 0.000 2.045 371 D CA 0.000 53.664 54.000 -0.560 0.000 0.868 371 D CB 0.000 40.696 40.800 -0.174 0.000 0.688 372 E N -0.060 119.994 120.200 -0.243 0.000 3.414 372 E HA -0.307 4.043 4.350 0.000 0.000 0.386 372 E C 1.136 177.707 176.600 -0.047 0.000 1.447 372 E CA 1.821 58.193 56.400 -0.047 0.000 1.430 372 E CB -1.171 28.509 29.700 -0.035 0.000 1.533 372 E HN 0.521 nan 8.360 nan 0.000 0.423 373 K N 1.101 121.468 120.400 -0.056 0.000 2.288 373 K HA -0.052 4.268 4.320 0.000 0.000 0.201 373 K C 1.603 178.182 176.600 -0.036 0.000 1.048 373 K CA 1.097 57.367 56.287 -0.027 0.000 0.956 373 K CB -0.099 32.388 32.500 -0.021 0.000 0.746 373 K HN 0.239 nan 8.250 nan 0.000 0.461 374 D N 0.650 120.984 120.400 -0.110 0.000 2.117 374 D HA -0.134 4.506 4.640 0.000 0.000 0.198 374 D C 1.877 178.160 176.300 -0.029 0.000 0.982 374 D CA 1.151 55.094 54.000 -0.095 0.000 0.828 374 D CB -0.167 40.527 40.800 -0.176 0.000 0.967 374 D HN 0.264 nan 8.370 nan 0.000 0.464 375 H N 0.494 119.580 119.070 0.026 0.000 2.387 375 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 375 H C 2.338 177.683 175.328 0.027 0.000 1.090 375 H CA 0.340 56.404 56.048 0.026 0.000 1.332 375 H CB -0.466 29.306 29.762 0.017 0.000 1.386 375 H HN 0.167 nan 8.280 nan 0.000 0.516 376 L N 0.348 121.648 121.223 0.128 0.000 2.056 376 L HA -0.144 4.197 4.340 0.000 0.000 0.207 376 L C 2.134 179.036 176.870 0.053 0.000 1.078 376 L CA 0.760 55.643 54.840 0.072 0.000 0.749 376 L CB -0.173 41.909 42.059 0.038 0.000 0.901 376 L HN 0.146 nan 8.230 nan 0.000 0.433 377 I N 0.206 120.811 120.570 0.058 0.000 2.163 377 I HA -0.330 3.840 4.170 0.000 0.000 0.243 377 I C 2.382 178.598 176.117 0.164 0.000 1.085 377 I CA 1.558 62.902 61.300 0.073 0.000 1.347 377 I CB -1.126 36.949 38.000 0.125 0.000 1.044 377 I HN 0.380 nan 8.210 nan 0.000 0.408 378 E N 0.436 120.741 120.200 0.174 0.000 2.038 378 E HA -0.271 4.079 4.350 0.000 0.000 0.195 378 E C 2.360 179.047 176.600 0.146 0.000 1.000 378 E CA 1.441 57.950 56.400 0.182 0.000 0.803 378 E CB -0.243 29.544 29.700 0.145 0.000 0.750 378 E HN 0.355 nan 8.360 nan 0.000 0.448 379 R N 0.949 121.508 120.500 0.099 0.000 2.083 379 R HA -0.184 4.156 4.340 0.000 0.000 0.237 379 R C 2.408 178.737 176.300 0.048 0.000 1.137 379 R CA 1.364 57.502 56.100 0.063 0.000 0.951 379 R CB -0.347 29.979 30.300 0.044 0.000 0.851 379 R HN 0.172 nan 8.270 nan 0.000 0.434 380 L N -0.514 120.717 121.223 0.013 0.000 2.042 380 L HA -0.217 4.123 4.340 0.000 0.000 0.210 380 L C 2.317 179.154 176.870 -0.056 0.000 1.076 380 L CA 1.525 56.331 54.840 -0.056 0.000 0.749 380 L CB -0.624 41.351 42.059 -0.139 0.000 0.893 380 L HN 0.294 nan 8.230 nan 0.000 0.432 381 Y N -0.335 119.972 120.300 0.012 0.000 2.333 381 Y HA -0.170 4.381 4.550 0.000 0.000 0.290 381 Y C 2.776 178.681 175.900 0.008 0.000 1.144 381 Y CA 0.564 58.670 58.100 0.009 0.000 1.228 381 Y CB 0.007 38.473 38.460 0.010 0.000 0.985 381 Y HN 0.064 nan 8.280 nan 0.000 0.542 382 R N 0.087 120.679 120.500 0.153 0.000 2.075 382 R HA -0.133 4.207 4.340 0.000 0.000 0.226 382 R C 2.065 178.400 176.300 0.060 0.000 1.114 382 R CA 1.206 57.361 56.100 0.092 0.000 0.972 382 R CB -0.685 29.654 30.300 0.066 0.000 0.869 382 R HN 0.442 nan 8.270 nan 0.000 0.437 383 E N 0.603 120.828 120.200 0.040 0.000 2.118 383 E HA -0.139 4.211 4.350 0.000 0.000 0.195 383 E C 1.979 178.590 176.600 0.019 0.000 0.992 383 E CA 0.992 57.404 56.400 0.019 0.000 0.804 383 E CB -0.030 29.671 29.700 0.002 0.000 0.741 383 E HN 0.237 nan 8.360 nan 0.000 0.458 384 I N 0.671 121.255 120.570 0.023 0.000 2.202 384 I HA -0.255 3.915 4.170 0.000 0.000 0.242 384 I C 2.631 178.775 176.117 0.045 0.000 1.091 384 I CA 1.289 62.605 61.300 0.026 0.000 1.368 384 I CB -0.266 37.746 38.000 0.020 0.000 1.058 384 I HN 0.210 nan 8.210 nan 0.000 0.410 385 S N 0.586 116.326 115.700 0.066 0.000 2.402 385 S HA -0.083 4.387 4.470 0.000 0.000 0.229 385 S C 2.102 176.723 174.600 0.035 0.000 1.021 385 S CA 1.019 59.252 58.200 0.054 0.000 0.974 385 S CB -0.984 62.252 63.200 0.060 0.000 0.800 385 S HN 0.470 nan 8.310 nan 0.000 0.484 386 G N 1.603 110.421 108.800 0.031 0.000 2.403 386 G HA2 0.067 4.027 3.960 0.000 0.000 0.216 386 G HA3 0.067 4.027 3.960 0.000 0.000 0.216 386 G C 1.447 176.356 174.900 0.016 0.000 1.154 386 G CA 0.628 45.741 45.100 0.021 0.000 0.784 386 G HN 0.493 nan 8.290 nan 0.000 0.538 387 L N 0.057 121.289 121.223 0.016 0.000 2.056 387 L HA -0.027 4.313 4.340 0.000 0.000 0.207 387 L C 2.929 179.806 176.870 0.012 0.000 1.078 387 L CA 1.095 55.942 54.840 0.011 0.000 0.749 387 L CB -0.215 41.848 42.059 0.007 0.000 0.901 387 L HN 0.165 nan 8.230 nan 0.000 0.433 388 K N -0.072 120.338 120.400 0.016 0.000 2.147 388 K HA -0.133 4.187 4.320 0.000 0.000 0.205 388 K C 2.151 178.759 176.600 0.013 0.000 1.049 388 K CA 1.262 57.558 56.287 0.016 0.000 0.936 388 K CB -0.183 32.330 32.500 0.022 0.000 0.722 388 K HN 0.296 nan 8.250 nan 0.000 0.446 389 A N 1.756 124.584 122.820 0.014 0.000 1.854 389 A HA -0.189 4.131 4.320 0.000 0.000 0.214 389 A C 2.111 179.700 177.584 0.008 0.000 1.192 389 A CA 1.085 53.128 52.037 0.011 0.000 0.611 389 A CB -0.451 18.555 19.000 0.011 0.000 0.832 389 A HN 0.266 nan 8.150 nan 0.000 0.442 390 Q N -0.415 119.389 119.800 0.008 0.000 2.112 390 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 390 Q C 2.116 178.119 176.000 0.005 0.000 0.987 390 Q CA 1.429 57.236 55.803 0.006 0.000 0.858 390 Q CB -0.357 28.384 28.738 0.005 0.000 0.905 390 Q HN 0.605 nan 8.270 nan 0.000 0.420 391 L N 0.590 121.817 121.223 0.006 0.000 2.017 391 L HA -0.228 4.112 4.340 0.000 0.000 0.208 391 L C 2.389 179.262 176.870 0.005 0.000 1.073 391 L CA 1.590 56.433 54.840 0.006 0.000 0.745 391 L CB -0.310 41.753 42.059 0.006 0.000 0.894 391 L HN 0.292 nan 8.230 nan 0.000 0.432 392 E N 0.518 120.722 120.200 0.006 0.000 2.031 392 E HA -0.207 4.143 4.350 0.000 0.000 0.193 392 E C 1.893 178.495 176.600 0.005 0.000 0.994 392 E CA 1.451 57.854 56.400 0.006 0.000 0.800 392 E CB -0.156 29.548 29.700 0.006 0.000 0.752 392 E HN 0.390 nan 8.360 nan 0.000 0.447 393 N N 0.104 118.807 118.700 0.004 0.000 2.036 393 N HA -0.229 4.511 4.740 0.000 0.000 0.195 393 N C 1.952 177.463 175.510 0.003 0.000 1.037 393 N CA 1.701 54.753 53.050 0.003 0.000 0.855 393 N CB -0.491 37.998 38.487 0.003 0.000 1.033 393 N HN 0.305 nan 8.380 nan 0.000 0.423 394 M N 1.218 120.820 119.600 0.003 0.000 2.108 394 M HA -0.166 4.314 4.480 0.000 0.000 0.261 394 M C 1.773 178.075 176.300 0.003 0.000 1.066 394 M CA 1.579 56.881 55.300 0.003 0.000 1.107 394 M CB 0.051 32.653 32.600 0.003 0.000 1.356 394 M HN 0.022 nan 8.290 nan 0.000 0.406 395 K N -0.813 119.589 120.400 0.003 0.000 2.057 395 K HA -0.129 4.191 4.320 0.000 0.000 0.207 395 K C 1.823 178.425 176.600 0.003 0.000 1.049 395 K CA 1.954 58.243 56.287 0.003 0.000 0.931 395 K CB -0.375 32.127 32.500 0.004 0.000 0.714 395 K HN 0.404 nan 8.250 nan 0.000 0.440 396 T N 1.349 115.905 114.554 0.003 0.000 2.545 396 T HA -0.159 4.191 4.350 0.000 0.000 0.261 396 T C 1.619 176.320 174.700 0.002 0.000 1.097 396 T CA 1.295 63.396 62.100 0.002 0.000 1.189 396 T CB -0.250 68.619 68.868 0.002 0.000 0.863 396 T HN 0.182 nan 8.240 nan 0.000 0.405 397 E N 1.043 121.244 120.200 0.001 0.000 2.108 397 E HA -0.152 4.198 4.350 0.000 0.000 0.203 397 E C 2.570 179.171 176.600 0.001 0.000 1.022 397 E CA 1.267 57.667 56.400 0.000 0.000 0.823 397 E CB -0.839 28.861 29.700 0.000 0.000 0.744 397 E HN 0.321 nan 8.360 nan 0.000 0.456 398 S N 0.733 116.434 115.700 0.002 0.000 2.369 398 S HA -0.253 4.217 4.470 0.000 0.000 0.225 398 S C 1.965 176.567 174.600 0.004 0.000 1.043 398 S CA 1.743 59.945 58.200 0.003 0.000 1.074 398 S CB -0.280 62.922 63.200 0.004 0.000 0.962 398 S HN 0.347 nan 8.310 nan 0.000 0.433 399 Q N 0.420 120.222 119.800 0.004 0.000 2.029 399 Q HA -0.237 4.104 4.340 0.000 0.000 0.209 399 Q C 2.433 178.435 176.000 0.004 0.000 0.999 399 Q CA 1.814 57.619 55.803 0.004 0.000 0.857 399 Q CB -0.315 28.425 28.738 0.003 0.000 0.926 399 Q HN 0.445 nan 8.270 nan 0.000 0.415 400 R N 0.488 120.989 120.500 0.002 0.000 2.132 400 R HA -0.219 4.121 4.340 0.000 0.000 0.233 400 R C 2.178 178.479 176.300 0.001 0.000 1.125 400 R CA 2.211 58.311 56.100 0.001 0.000 0.914 400 R CB -0.671 29.628 30.300 -0.002 0.000 0.845 400 R HN 0.160 nan 8.270 nan 0.000 0.431 401 V N 0.743 120.657 119.914 0.000 0.000 2.231 401 V HA -0.286 3.834 4.120 0.000 0.000 0.250 401 V C 2.539 178.637 176.094 0.007 0.000 1.058 401 V CA 2.114 64.414 62.300 0.001 0.000 1.022 401 V CB -0.541 31.282 31.823 0.001 0.000 0.640 401 V HN 0.316 nan 8.190 nan 0.000 0.445 402 V N -0.467 119.452 119.914 0.008 0.000 2.469 402 V HA -0.232 3.888 4.120 0.000 0.000 0.251 402 V C 2.310 178.413 176.094 0.016 0.000 1.064 402 V CA 1.553 63.860 62.300 0.012 0.000 1.066 402 V CB -0.493 31.336 31.823 0.010 0.000 0.667 402 V HN 0.401 nan 8.190 nan 0.000 0.461 403 L N -0.679 120.552 121.223 0.013 0.000 2.044 403 L HA -0.138 4.202 4.340 0.000 0.000 0.205 403 L C 2.560 179.443 176.870 0.022 0.000 1.075 403 L CA 1.813 56.662 54.840 0.015 0.000 0.747 403 L CB -1.215 40.850 42.059 0.010 0.000 0.903 403 L HN 0.425 nan 8.230 nan 0.000 0.435 404 Q N -0.153 119.657 119.800 0.016 0.000 2.002 404 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 404 Q C 2.375 178.406 176.000 0.051 0.000 0.988 404 Q CA 1.430 57.243 55.803 0.018 0.000 0.843 404 Q CB -0.246 28.487 28.738 -0.008 0.000 0.908 404 Q HN 0.422 nan 8.270 nan 0.000 0.420 405 L N 0.705 121.957 121.223 0.048 0.000 2.013 405 L HA -0.275 4.065 4.340 0.000 0.000 0.212 405 L C 2.449 179.369 176.870 0.083 0.000 1.073 405 L CA 1.491 56.379 54.840 0.079 0.000 0.753 405 L CB -0.419 41.671 42.059 0.051 0.000 0.890 405 L HN 0.225 nan 8.230 nan 0.000 0.432 406 K N -0.454 119.976 120.400 0.051 0.000 2.097 406 K HA -0.131 4.190 4.320 0.000 0.000 0.206 406 K C 2.069 178.694 176.600 0.042 0.000 1.049 406 K CA 1.290 57.599 56.287 0.037 0.000 0.933 406 K CB -0.386 32.128 32.500 0.023 0.000 0.717 406 K HN 0.432 nan 8.250 nan 0.000 0.442 407 G N 0.102 108.936 108.800 0.056 0.000 2.403 407 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 407 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 407 G C 1.284 176.239 174.900 0.092 0.000 1.154 407 G CA 0.809 45.944 45.100 0.058 0.000 0.784 407 G HN 0.303 nan 8.290 nan 0.000 0.538 408 H N 0.422 119.492 119.070 -0.000 0.000 2.387 408 H HA -0.021 4.535 4.556 0.000 0.000 0.299 408 H C 2.552 177.881 175.328 0.000 0.000 1.099 408 H CA 1.330 57.378 56.048 0.000 0.000 1.315 408 H CB -0.246 29.516 29.762 0.001 0.000 1.380 408 H HN 0.125 nan 8.280 nan 0.000 0.513 409 V N -0.637 119.259 119.914 -0.030 0.000 2.295 409 V HA -0.248 3.872 4.120 0.000 0.000 0.246 409 V C 2.577 178.624 176.094 -0.078 0.000 1.049 409 V CA 2.023 64.271 62.300 -0.086 0.000 1.024 409 V CB -0.719 31.088 31.823 -0.027 0.000 0.648 409 V HN 0.419 nan 8.190 nan 0.000 0.447 410 S N -0.834 114.845 115.700 -0.034 0.000 2.382 410 S HA -0.189 4.281 4.470 0.000 0.000 0.228 410 S C 2.015 176.594 174.600 -0.035 0.000 1.027 410 S CA 1.206 59.390 58.200 -0.025 0.000 0.991 410 S CB -0.285 62.912 63.200 -0.006 0.000 0.823 410 S HN 0.563 nan 8.310 nan 0.000 0.469 411 E N 1.139 121.318 120.200 -0.036 0.000 2.077 411 E HA -0.047 4.304 4.350 0.000 0.000 0.193 411 E C 2.060 178.615 176.600 -0.076 0.000 0.989 411 E CA 0.779 57.160 56.400 -0.032 0.000 0.800 411 E CB -0.362 29.349 29.700 0.019 0.000 0.746 411 E HN 0.472 nan 8.360 nan 0.000 0.452 412 L N 0.638 121.769 121.223 -0.154 0.000 2.109 412 L HA -0.115 4.225 4.340 0.000 0.000 0.207 412 L C 2.323 179.142 176.870 -0.084 0.000 1.086 412 L CA 0.871 55.621 54.840 -0.150 0.000 0.760 412 L CB -0.334 41.580 42.059 -0.242 0.000 0.910 412 L HN 0.068 nan 8.230 nan 0.000 0.437 413 E N 0.440 120.598 120.200 -0.071 0.000 2.097 413 E HA -0.273 4.077 4.350 0.000 0.000 0.196 413 E C 2.273 178.854 176.600 -0.032 0.000 1.000 413 E CA 1.406 57.780 56.400 -0.043 0.000 0.804 413 E CB -0.190 29.490 29.700 -0.033 0.000 0.740 413 E HN 0.533 nan 8.360 nan 0.000 0.454 414 A N 1.548 124.349 122.820 -0.032 0.000 1.897 414 A HA -0.183 4.137 4.320 0.000 0.000 0.215 414 A C 1.738 179.311 177.584 -0.018 0.000 1.181 414 A CA 1.456 53.479 52.037 -0.023 0.000 0.620 414 A CB -0.295 18.692 19.000 -0.022 0.000 0.821 414 A HN 0.070 nan 8.150 nan 0.000 0.443 415 D N -0.240 120.147 120.400 -0.022 0.000 2.133 415 D HA -0.171 4.470 4.640 0.000 0.000 0.195 415 D C 1.819 178.115 176.300 -0.006 0.000 0.997 415 D CA 1.418 55.411 54.000 -0.013 0.000 0.840 415 D CB -0.406 40.383 40.800 -0.019 0.000 0.947 415 D HN 0.346 nan 8.370 nan 0.000 0.452 416 L N 0.827 122.043 121.223 -0.013 0.000 2.017 416 L HA -0.098 4.242 4.340 0.000 0.000 0.208 416 L C 2.204 179.080 176.870 0.010 0.000 1.073 416 L CA 1.918 56.755 54.840 -0.004 0.000 0.745 416 L CB -0.778 41.274 42.059 -0.012 0.000 0.894 416 L HN -0.007 nan 8.230 nan 0.000 0.432 417 A N -0.632 122.192 122.820 0.006 0.000 1.917 417 A HA -0.343 3.977 4.320 0.000 0.000 0.219 417 A C 2.304 179.916 177.584 0.046 0.000 1.182 417 A CA 2.186 54.234 52.037 0.019 0.000 0.633 417 A CB -0.884 18.115 19.000 -0.001 0.000 0.819 417 A HN 0.678 nan 8.150 nan 0.000 0.448 418 E N -0.918 119.300 120.200 0.031 0.000 2.017 418 E HA -0.263 4.088 4.350 0.000 0.000 0.193 418 E C 2.159 178.812 176.600 0.088 0.000 0.997 418 E CA 1.398 57.831 56.400 0.055 0.000 0.804 418 E CB -0.231 29.483 29.700 0.024 0.000 0.757 418 E HN 0.586 nan 8.360 nan 0.000 0.448 419 Q N 0.468 120.298 119.800 0.049 0.000 2.061 419 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 419 Q C 2.260 178.283 176.000 0.039 0.000 0.984 419 Q CA 1.826 57.651 55.803 0.038 0.000 0.846 419 Q CB -0.448 28.302 28.738 0.020 0.000 0.902 419 Q HN 0.518 nan 8.270 nan 0.000 0.421 420 Q N -0.422 119.403 119.800 0.041 0.000 2.077 420 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 420 Q C 2.176 178.200 176.000 0.040 0.000 0.989 420 Q CA 1.449 57.272 55.803 0.033 0.000 0.853 420 Q CB -0.392 28.367 28.738 0.035 0.000 0.907 420 Q HN 0.539 nan 8.270 nan 0.000 0.418 421 H N 0.848 119.915 119.070 -0.006 0.000 2.321 421 H HA -0.085 4.471 4.556 0.000 0.000 0.300 421 H C 1.972 177.297 175.328 -0.006 0.000 1.087 421 H CA 1.326 57.370 56.048 -0.006 0.000 1.319 421 H CB 0.020 29.778 29.762 -0.007 0.000 1.379 421 H HN 0.215 nan 8.280 nan 0.000 0.501 422 L N 0.296 121.525 121.223 0.011 0.000 2.156 422 L HA -0.103 4.238 4.340 0.000 0.000 0.208 422 L C 2.995 179.822 176.870 -0.073 0.000 1.095 422 L CA 0.767 55.583 54.840 -0.040 0.000 0.770 422 L CB -0.374 41.706 42.059 0.035 0.000 0.914 422 L HN 0.209 nan 8.230 nan 0.000 0.439 423 R N -0.173 120.298 120.500 -0.047 0.000 2.092 423 R HA -0.152 4.188 4.340 0.000 0.000 0.231 423 R C 2.311 178.574 176.300 -0.062 0.000 1.119 423 R CA 1.102 57.178 56.100 -0.040 0.000 0.970 423 R CB 0.051 30.339 30.300 -0.020 0.000 0.864 423 R HN 0.334 nan 8.270 nan 0.000 0.440 424 Q N 0.313 120.056 119.800 -0.095 0.000 2.016 424 Q HA -0.147 4.194 4.340 0.000 0.000 0.200 424 Q C 2.089 178.015 176.000 -0.124 0.000 0.978 424 Q CA 1.302 57.044 55.803 -0.102 0.000 0.833 424 Q CB -0.158 28.508 28.738 -0.119 0.000 0.895 424 Q HN 0.340 nan 8.270 nan 0.000 0.427 425 Q N -0.110 119.567 119.800 -0.204 0.000 2.112 425 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 425 Q C 1.924 177.868 176.000 -0.094 0.000 0.987 425 Q CA 1.632 57.331 55.803 -0.173 0.000 0.858 425 Q CB -0.409 28.197 28.738 -0.220 0.000 0.905 425 Q HN 0.370 nan 8.270 nan 0.000 0.420 426 A N 0.875 123.652 122.820 -0.073 0.000 1.858 426 A HA -0.094 4.226 4.320 0.000 0.000 0.216 426 A C 2.364 179.934 177.584 -0.024 0.000 1.190 426 A CA 2.114 54.128 52.037 -0.038 0.000 0.617 426 A CB -0.911 18.072 19.000 -0.027 0.000 0.827 426 A HN 0.386 nan 8.150 nan 0.000 0.443 427 A N 0.223 123.027 122.820 -0.026 0.000 1.903 427 A HA -0.292 4.028 4.320 0.000 0.000 0.219 427 A C 1.766 179.350 177.584 0.000 0.000 1.191 427 A CA 2.304 54.335 52.037 -0.011 0.000 0.638 427 A CB -0.865 18.126 19.000 -0.016 0.000 0.823 427 A HN 0.494 nan 8.150 nan 0.000 0.451 428 D N 0.084 120.477 120.400 -0.013 0.000 2.104 428 D HA -0.130 4.510 4.640 0.000 0.000 0.194 428 D C 1.459 177.778 176.300 0.033 0.000 0.994 428 D CA 1.506 55.508 54.000 0.003 0.000 0.830 428 D CB -0.528 40.256 40.800 -0.027 0.000 0.959 428 D HN 0.397 nan 8.370 nan 0.000 0.452 429 D N -0.350 120.054 120.400 0.005 0.000 2.182 429 D HA -0.122 4.518 4.640 0.000 0.000 0.201 429 D C 2.116 178.475 176.300 0.098 0.000 0.986 429 D CA 0.449 54.464 54.000 0.026 0.000 0.847 429 D CB -0.406 40.390 40.800 -0.007 0.000 0.942 429 D HN 0.218 nan 8.370 nan 0.000 0.467 430 C N 0.593 119.931 119.300 0.064 0.000 2.473 430 C HA -0.080 4.380 4.460 0.000 0.000 0.279 430 C C 2.569 177.607 174.990 0.080 0.000 1.250 430 C CA 0.378 59.434 59.018 0.063 0.000 1.713 430 C CB -0.732 27.027 27.740 0.032 0.000 2.066 430 C HN 0.414 nan 8.230 nan 0.000 0.474 431 E N -0.394 119.852 120.200 0.075 0.000 2.048 431 E HA -0.304 4.046 4.350 0.000 0.000 0.202 431 E C 1.817 178.475 176.600 0.097 0.000 1.021 431 E CA 1.952 58.394 56.400 0.069 0.000 0.825 431 E CB -0.461 29.279 29.700 0.067 0.000 0.756 431 E HN 0.682 nan 8.360 nan 0.000 0.454 432 F N 1.620 121.564 119.950 -0.009 0.000 2.015 432 F HA -0.308 4.219 4.527 0.000 0.000 0.297 432 F C 2.212 178.008 175.800 -0.006 0.000 1.141 432 F CA 1.789 59.785 58.000 -0.008 0.000 1.192 432 F CB -0.543 38.452 39.000 -0.008 0.000 0.957 432 F HN -0.054 nan 8.300 nan 0.000 0.491 433 L N -0.157 121.195 121.223 0.214 0.000 1.997 433 L HA -0.336 4.004 4.340 0.000 0.000 0.216 433 L C 2.673 179.523 176.870 -0.033 0.000 1.074 433 L CA 2.078 56.963 54.840 0.075 0.000 0.763 433 L CB -0.958 41.167 42.059 0.111 0.000 0.890 433 L HN 0.198 nan 8.230 nan 0.000 0.434 434 R N -0.258 120.236 120.500 -0.011 0.000 2.103 434 R HA -0.188 4.152 4.340 0.000 0.000 0.242 434 R C 2.427 178.685 176.300 -0.069 0.000 1.142 434 R CA 1.493 57.576 56.100 -0.029 0.000 0.960 434 R CB -0.521 29.773 30.300 -0.011 0.000 0.858 434 R HN 0.432 nan 8.270 nan 0.000 0.439 435 A N 1.252 124.008 122.820 -0.107 0.000 1.902 435 A HA -0.169 4.151 4.320 0.000 0.000 0.217 435 A C 1.895 179.365 177.584 -0.190 0.000 1.181 435 A CA 1.319 53.268 52.037 -0.146 0.000 0.623 435 A CB -0.242 18.650 19.000 -0.180 0.000 0.818 435 A HN 0.174 nan 8.150 nan 0.000 0.443 436 E N 0.213 120.249 120.200 -0.275 0.000 2.110 436 E HA -0.139 4.211 4.350 0.000 0.000 0.193 436 E C 2.013 178.538 176.600 -0.125 0.000 0.988 436 E CA 0.872 57.127 56.400 -0.241 0.000 0.804 436 E CB -0.476 29.059 29.700 -0.275 0.000 0.745 436 E HN 0.678 nan 8.360 nan 0.000 0.458 437 L N 1.037 122.205 121.223 -0.091 0.000 2.156 437 L HA -0.142 4.198 4.340 0.000 0.000 0.208 437 L C 1.855 178.696 176.870 -0.049 0.000 1.095 437 L CA 0.908 55.715 54.840 -0.054 0.000 0.770 437 L CB -0.271 41.767 42.059 -0.035 0.000 0.914 437 L HN -0.000 nan 8.230 nan 0.000 0.439 438 D N -0.279 120.087 120.400 -0.057 0.000 2.183 438 D HA -0.184 4.456 4.640 0.000 0.000 0.203 438 D C 1.993 178.265 176.300 -0.047 0.000 0.969 438 D CA 0.915 54.888 54.000 -0.046 0.000 0.842 438 D CB 0.177 40.949 40.800 -0.046 0.000 0.957 438 D HN 0.232 nan 8.370 nan 0.000 0.484 439 E N 1.087 121.249 120.200 -0.063 0.000 2.028 439 E HA -0.072 4.279 4.350 0.000 0.000 0.191 439 E C 2.266 178.839 176.600 -0.044 0.000 0.988 439 E CA 0.705 57.071 56.400 -0.058 0.000 0.799 439 E CB -0.409 29.244 29.700 -0.079 0.000 0.755 439 E HN 0.195 nan 8.360 nan 0.000 0.447 440 L N 0.307 121.503 121.223 -0.045 0.000 2.083 440 L HA -0.101 4.240 4.340 0.000 0.000 0.209 440 L C 2.849 179.704 176.870 -0.025 0.000 1.083 440 L CA 1.419 56.240 54.840 -0.032 0.000 0.752 440 L CB -0.562 41.479 42.059 -0.030 0.000 0.899 440 L HN 0.199 nan 8.230 nan 0.000 0.433 441 R N 0.704 121.189 120.500 -0.026 0.000 2.096 441 R HA -0.201 4.139 4.340 0.000 0.000 0.235 441 R C 2.450 178.738 176.300 -0.019 0.000 1.127 441 R CA 1.460 57.548 56.100 -0.020 0.000 0.968 441 R CB -0.146 30.142 30.300 -0.021 0.000 0.861 441 R HN 0.276 nan 8.270 nan 0.000 0.440 442 R N 0.524 121.010 120.500 -0.022 0.000 2.070 442 R HA -0.162 4.178 4.340 0.000 0.000 0.233 442 R C 2.239 178.529 176.300 -0.017 0.000 1.137 442 R CA 1.966 58.054 56.100 -0.020 0.000 0.945 442 R CB -0.199 30.086 30.300 -0.024 0.000 0.845 442 R HN 0.364 nan 8.270 nan 0.000 0.430 443 Q N -0.016 119.772 119.800 -0.019 0.000 2.061 443 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 443 Q C 2.249 178.242 176.000 -0.012 0.000 0.984 443 Q CA 2.330 58.124 55.803 -0.015 0.000 0.846 443 Q CB -0.197 28.532 28.738 -0.017 0.000 0.902 443 Q HN 0.451 nan 8.270 nan 0.000 0.421 444 R N 0.492 120.984 120.500 -0.012 0.000 2.090 444 R HA -0.096 4.244 4.340 0.000 0.000 0.228 444 R C 1.757 178.052 176.300 -0.009 0.000 1.110 444 R CA 1.529 57.623 56.100 -0.010 0.000 0.973 444 R CB -0.269 30.025 30.300 -0.009 0.000 0.869 444 R HN 0.193 nan 8.270 nan 0.000 0.440 445 E N 0.542 120.736 120.200 -0.010 0.000 2.077 445 E HA -0.180 4.170 4.350 0.000 0.000 0.193 445 E C 1.309 177.904 176.600 -0.008 0.000 0.989 445 E CA 1.579 57.974 56.400 -0.009 0.000 0.800 445 E CB 0.040 29.734 29.700 -0.010 0.000 0.746 445 E HN 0.428 nan 8.360 nan 0.000 0.452 446 D N -0.571 119.824 120.400 -0.009 0.000 2.103 446 D HA -0.121 4.519 4.640 0.000 0.000 0.199 446 D C 2.204 178.500 176.300 -0.006 0.000 0.978 446 D CA 1.907 55.903 54.000 -0.007 0.000 0.829 446 D CB -0.532 40.263 40.800 -0.008 0.000 0.981 446 D HN 0.284 nan 8.370 nan 0.000 0.464 447 T N -0.657 113.893 114.554 -0.006 0.000 2.803 447 T HA -0.163 4.187 4.350 0.000 0.000 0.269 447 T C 1.742 176.439 174.700 -0.004 0.000 1.052 447 T CA 1.179 63.276 62.100 -0.005 0.000 1.136 447 T CB -0.305 68.560 68.868 -0.005 0.000 0.864 447 T HN 0.198 nan 8.240 nan 0.000 0.467 448 E N 1.033 121.230 120.200 -0.004 0.000 2.072 448 E HA -0.079 4.271 4.350 0.000 0.000 0.191 448 E C 2.291 178.889 176.600 -0.003 0.000 0.985 448 E CA 0.970 57.368 56.400 -0.004 0.000 0.801 448 E CB -0.163 29.534 29.700 -0.004 0.000 0.750 448 E HN 0.553 nan 8.360 nan 0.000 0.452 449 K N 0.464 120.862 120.400 -0.004 0.000 2.209 449 K HA -0.143 4.178 4.320 0.000 0.000 0.204 449 K C 1.824 178.422 176.600 -0.003 0.000 1.048 449 K CA 1.029 57.314 56.287 -0.003 0.000 0.940 449 K CB 0.052 32.549 32.500 -0.004 0.000 0.729 449 K HN 0.073 nan 8.250 nan 0.000 0.451 450 A N 0.593 123.412 122.820 -0.003 0.000 1.859 450 A HA -0.086 4.234 4.320 0.000 0.000 0.212 450 A C 1.898 179.481 177.584 -0.002 0.000 1.238 450 A CA 0.718 52.753 52.037 -0.002 0.000 0.613 450 A CB -0.567 18.431 19.000 -0.003 0.000 0.904 450 A HN 0.310 nan 8.150 nan 0.000 0.457 451 Q N -0.239 119.560 119.800 -0.002 0.000 2.142 451 Q HA -0.327 4.013 4.340 0.000 0.000 0.213 451 Q C 2.317 178.316 176.000 -0.001 0.000 1.004 451 Q CA 2.528 58.331 55.803 -0.001 0.000 0.883 451 Q CB -0.404 28.333 28.738 -0.002 0.000 0.939 451 Q HN 0.797 nan 8.270 nan 0.000 0.413 452 R N -0.301 120.198 120.500 -0.001 0.000 2.073 452 R HA -0.048 4.292 4.340 0.000 0.000 0.229 452 R C 2.336 178.636 176.300 0.000 0.000 1.120 452 R CA 1.652 57.751 56.100 -0.000 0.000 0.967 452 R CB -0.664 29.636 30.300 -0.001 0.000 0.862 452 R HN 0.029 nan 8.270 nan 0.000 0.436 453 S N 0.742 116.442 115.700 -0.000 0.000 2.383 453 S HA -0.067 4.403 4.470 0.000 0.000 0.229 453 S C 1.954 176.555 174.600 0.001 0.000 1.030 453 S CA 1.144 59.344 58.200 0.000 0.000 1.002 453 S CB -0.191 63.008 63.200 -0.001 0.000 0.829 453 S HN 0.420 nan 8.310 nan 0.000 0.467 454 L N 0.503 121.726 121.223 0.000 0.000 2.109 454 L HA -0.017 4.323 4.340 0.000 0.000 0.207 454 L C 2.731 179.602 176.870 0.002 0.000 1.086 454 L CA 0.944 55.785 54.840 0.001 0.000 0.760 454 L CB -0.525 41.535 42.059 0.000 0.000 0.910 454 L HN 0.289 nan 8.230 nan 0.000 0.437 455 S N -0.127 115.574 115.700 0.002 0.000 2.351 455 S HA -0.252 4.218 4.470 0.000 0.000 0.220 455 S C 1.834 176.436 174.600 0.004 0.000 1.035 455 S CA 1.678 59.879 58.200 0.002 0.000 1.031 455 S CB -0.275 62.926 63.200 0.002 0.000 0.928 455 S HN 0.379 nan 8.310 nan 0.000 0.433 456 E N 1.433 121.635 120.200 0.003 0.000 2.147 456 E HA -0.170 4.180 4.350 0.000 0.000 0.199 456 E C 1.709 178.313 176.600 0.006 0.000 1.005 456 E CA 1.255 57.658 56.400 0.004 0.000 0.810 456 E CB -0.567 29.135 29.700 0.004 0.000 0.736 456 E HN 0.565 nan 8.360 nan 0.000 0.460 457 I N 0.256 120.829 120.570 0.005 0.000 2.142 457 I HA -0.239 3.931 4.170 0.000 0.000 0.240 457 I C 2.538 178.659 176.117 0.007 0.000 1.078 457 I CA 1.502 62.805 61.300 0.006 0.000 1.343 457 I CB -0.269 37.733 38.000 0.004 0.000 1.046 457 I HN 0.243 nan 8.210 nan 0.000 0.405 458 E N 0.404 120.608 120.200 0.006 0.000 2.077 458 E HA -0.273 4.077 4.350 0.000 0.000 0.193 458 E C 2.274 178.880 176.600 0.010 0.000 0.989 458 E CA 1.078 57.482 56.400 0.007 0.000 0.800 458 E CB -0.050 29.653 29.700 0.006 0.000 0.746 458 E HN 0.358 nan 8.360 nan 0.000 0.452 459 R N 1.265 121.770 120.500 0.009 0.000 2.070 459 R HA -0.170 4.170 4.340 0.000 0.000 0.233 459 R C 2.093 178.401 176.300 0.014 0.000 1.137 459 R CA 1.802 57.909 56.100 0.010 0.000 0.945 459 R CB -0.158 30.147 30.300 0.008 0.000 0.845 459 R HN -0.182 nan 8.270 nan 0.000 0.430 460 K N 0.094 120.503 120.400 0.014 0.000 2.585 460 K HA -0.013 4.307 4.320 0.000 0.000 0.194 460 K C 0.823 177.438 176.600 0.025 0.000 1.037 460 K CA 1.123 57.422 56.287 0.019 0.000 0.964 460 K CB 0.053 32.563 32.500 0.016 0.000 0.787 460 K HN 0.393 nan 8.250 nan 0.000 0.488 461 A N -0.777 122.056 122.820 0.022 0.000 2.011 461 A HA 0.077 4.397 4.320 0.000 0.000 0.204 461 A C 1.726 179.328 177.584 0.030 0.000 1.520 461 A CA -0.102 51.950 52.037 0.024 0.000 0.819 461 A CB -0.175 18.834 19.000 0.015 0.000 1.087 461 A HN 0.215 nan 8.150 nan 0.000 0.526 462 Q N 0.379 120.193 119.800 0.023 0.000 2.084 462 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 462 Q C 2.077 178.095 176.000 0.030 0.000 0.978 462 Q CA 1.701 57.519 55.803 0.024 0.000 0.844 462 Q CB -0.824 27.924 28.738 0.016 0.000 0.898 462 Q HN 0.609 nan 8.270 nan 0.000 0.426 463 A N 0.980 123.816 122.820 0.027 0.000 2.264 463 A HA -0.127 4.194 4.320 0.000 0.000 0.207 463 A C 1.656 179.266 177.584 0.044 0.000 1.196 463 A CA 1.299 53.351 52.037 0.026 0.000 0.778 463 A CB -0.553 18.458 19.000 0.017 0.000 0.779 463 A HN 0.375 nan 8.150 nan 0.000 0.483 464 N N -0.790 117.951 118.700 0.067 0.000 2.454 464 N HA -0.043 4.697 4.740 0.000 0.000 0.177 464 N C 1.449 177.060 175.510 0.169 0.000 1.049 464 N CA 0.899 54.025 53.050 0.128 0.000 0.887 464 N CB 0.090 38.640 38.487 0.106 0.000 1.095 464 N HN 0.263 nan 8.380 nan 0.000 0.446 465 E N 0.483 120.744 120.200 0.101 0.000 2.051 465 E HA -0.124 4.226 4.350 0.000 0.000 0.189 465 E C 0.846 177.493 176.600 0.078 0.000 0.979 465 E CA 0.591 57.048 56.400 0.095 0.000 0.803 465 E CB -0.531 29.201 29.700 0.054 0.000 0.761 465 E HN 0.542 nan 8.360 nan 0.000 0.451 466 Q N 0.918 120.746 119.800 0.046 0.000 2.319 466 Q HA -0.021 4.319 4.340 0.000 0.000 0.217 466 Q C 1.362 177.363 176.000 0.002 0.000 0.924 466 Q CA 0.162 55.978 55.803 0.022 0.000 0.964 466 Q CB 0.086 28.832 28.738 0.013 0.000 1.025 466 Q HN 0.054 nan 8.270 nan 0.000 0.465 467 R N -1.688 118.815 120.500 0.005 0.000 2.716 467 R HA 0.035 4.375 4.340 0.000 0.000 0.186 467 R C 0.499 176.682 176.300 -0.196 0.000 0.830 467 R CA 0.112 56.156 56.100 -0.094 0.000 1.059 467 R CB 0.145 30.386 30.300 -0.099 0.000 1.531 467 R HN 0.298 nan 8.270 nan 0.000 0.633 468 Y N -0.075 120.225 120.300 -0.001 0.000 2.441 468 Y HA 0.256 4.806 4.550 0.000 0.000 0.288 468 Y C 1.976 177.875 175.900 -0.000 0.000 1.118 468 Y CA 0.897 58.996 58.100 -0.001 0.000 1.215 468 Y CB 0.630 39.089 38.460 -0.001 0.000 1.118 468 Y HN -0.006 nan 8.280 nan 0.000 0.547 469 S N 0.134 115.921 115.700 0.145 0.000 2.710 469 S HA 0.026 4.496 4.470 0.000 0.000 0.224 469 S C 1.337 175.962 174.600 0.042 0.000 0.948 469 S CA 0.285 58.534 58.200 0.081 0.000 0.949 469 S CB -0.312 62.927 63.200 0.065 0.000 0.778 469 S HN 0.347 nan 8.310 nan 0.000 0.498 470 K N 0.108 120.522 120.400 0.023 0.000 2.483 470 K HA 0.261 4.581 4.320 0.000 0.000 0.206 470 K C 1.038 177.629 176.600 -0.015 0.000 1.086 470 K CA -0.029 56.257 56.287 -0.001 0.000 1.052 470 K CB 0.122 32.613 32.500 -0.015 0.000 0.904 470 K HN 0.267 nan 8.250 nan 0.000 0.557 471 L N 1.843 123.061 121.223 -0.008 0.000 2.376 471 L HA -0.013 4.327 4.340 0.000 0.000 0.219 471 L C 0.584 177.454 176.870 0.001 0.000 1.133 471 L CA 1.176 56.006 54.840 -0.015 0.000 0.816 471 L CB -0.074 41.990 42.059 0.009 0.000 0.933 471 L HN 0.078 nan 8.230 nan 0.000 0.449 472 K N 0.000 120.406 120.400 0.010 0.000 2.780 472 K HA 0.000 4.320 4.320 0.000 0.000 0.191 472 K CA 0.000 56.293 56.287 0.010 0.000 0.838 472 K CB 0.000 32.510 32.500 0.016 0.000 1.064 472 K HN 0.000 nan 8.250 nan 0.000 0.543