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 2pzd_1_B DATA FIRST_RESID 359 DATA SEQUENCE RRYIGVMMLT LSPSILAELQ LREPSFPDVQ HGVLIHKVIL GSPAHRAGLR DATA SEQUENCE PGDVILAIGE QMVQNAEDVY EAVRTQSQLA VQIRRGRETL TLYVTPEVTX DATA SEQUENCE XXGWTMFWV 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 359 R HA 0.000 nan 4.340 nan 0.000 0.208 359 R C 0.000 176.352 176.300 0.087 0.000 0.893 359 R CA 0.000 56.130 56.100 0.050 0.000 0.921 359 R CB 0.000 30.320 30.300 0.033 0.000 0.687 360 R N 0.065 120.635 120.500 0.118 0.000 2.486 360 R HA 0.441 4.781 4.340 -0.000 0.000 0.286 360 R C -1.384 175.057 176.300 0.234 0.000 0.999 360 R CA -0.475 55.717 56.100 0.153 0.000 0.993 360 R CB 1.654 32.018 30.300 0.107 0.000 1.084 360 R HN 0.178 nan 8.270 nan 0.000 0.487 361 Y N 2.064 122.395 120.300 0.053 0.000 2.521 361 Y HA 0.293 4.843 4.550 -0.000 0.000 0.332 361 Y C -0.393 175.534 175.900 0.044 0.000 1.121 361 Y CA -0.817 57.316 58.100 0.056 0.000 1.037 361 Y CB 1.106 39.605 38.460 0.064 0.000 1.330 361 Y HN 0.615 nan 8.280 nan 0.000 0.452 362 I N 1.012 121.290 120.570 -0.487 0.000 4.338 362 I HA 0.695 4.865 4.170 -0.000 0.000 0.315 362 I C 0.948 176.665 176.117 -0.666 0.000 1.262 362 I CA 0.092 61.066 61.300 -0.542 0.000 1.298 362 I CB 1.369 39.234 38.000 -0.225 0.000 1.257 362 I HN 1.100 nan 8.210 nan 0.000 0.444 363 G N 2.744 111.251 108.800 -0.489 0.000 2.309 363 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.183 363 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.183 363 G C -0.208 174.679 174.900 -0.022 0.000 1.063 363 G CA -0.111 44.902 45.100 -0.145 0.000 0.768 363 G HN 0.904 nan 8.290 nan 0.000 0.490 364 V N -2.871 117.023 119.914 -0.033 0.000 2.823 364 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 364 V C 0.167 176.239 176.094 -0.037 0.000 1.072 364 V CA -1.391 60.884 62.300 -0.042 0.000 0.937 364 V CB 2.203 33.987 31.823 -0.064 0.000 1.013 364 V HN 0.532 nan 8.190 nan 0.000 0.430 365 M N 5.678 125.255 119.600 -0.038 0.000 2.180 365 M HA 0.678 5.158 4.480 -0.000 0.000 0.350 365 M C -0.622 175.682 176.300 0.007 0.000 1.125 365 M CA -0.518 54.770 55.300 -0.021 0.000 1.031 365 M CB 1.290 33.872 32.600 -0.030 0.000 1.623 365 M HN 0.927 nan 8.290 nan 0.000 0.451 366 M N 4.453 124.047 119.600 -0.010 0.000 2.598 366 M HA 0.661 5.140 4.480 -0.000 0.000 0.317 366 M C -1.536 174.766 176.300 0.005 0.000 1.179 366 M CA -1.148 54.146 55.300 -0.010 0.000 0.936 366 M CB 1.941 34.504 32.600 -0.061 0.000 1.713 366 M HN 0.617 nan 8.290 nan 0.000 0.460 367 L N 1.487 122.715 121.223 0.007 0.000 2.404 367 L HA 0.491 4.831 4.340 -0.000 0.000 0.272 367 L C -0.792 176.082 176.870 0.008 0.000 0.980 367 L CA 0.203 55.037 54.840 -0.009 0.000 0.836 367 L CB 2.105 44.137 42.059 -0.044 0.000 1.238 367 L HN 0.837 nan 8.230 nan 0.000 0.408 368 T N 6.243 120.805 114.554 0.012 0.000 2.853 368 T HA 0.298 4.648 4.350 -0.000 0.000 0.298 368 T C 0.368 175.076 174.700 0.014 0.000 0.978 368 T CA 0.221 62.334 62.100 0.023 0.000 1.152 368 T CB -0.043 68.843 68.868 0.030 0.000 0.914 368 T HN 0.432 nan 8.240 nan 0.000 0.539 369 L N 4.628 125.867 121.223 0.027 0.000 2.328 369 L HA 0.239 4.579 4.340 -0.000 0.000 0.280 369 L C 1.166 178.046 176.870 0.017 0.000 1.111 369 L CA -0.636 54.216 54.840 0.019 0.000 0.909 369 L CB -0.044 42.046 42.059 0.052 0.000 1.277 369 L HN 0.709 nan 8.230 nan 0.000 0.433 370 S N 2.326 118.025 115.700 -0.000 0.000 2.614 370 S HA 0.315 4.785 4.470 -0.000 0.000 0.265 370 S C -1.697 172.899 174.600 -0.007 0.000 1.303 370 S CA -1.137 57.065 58.200 0.002 0.000 1.000 370 S CB 1.050 64.247 63.200 -0.005 0.000 0.935 370 S HN 0.275 nan 8.310 nan 0.000 0.551 371 P HA -0.126 nan 4.420 nan 0.000 0.216 371 P C 1.608 178.894 177.300 -0.023 0.000 1.153 371 P CA 1.803 64.900 63.100 -0.005 0.000 0.858 371 P CB -0.227 31.475 31.700 0.002 0.000 0.789 372 S N -1.270 114.413 115.700 -0.027 0.000 2.387 372 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 372 S C 1.973 176.536 174.600 -0.062 0.000 1.026 372 S CA 0.800 58.977 58.200 -0.039 0.000 0.972 372 S CB -1.361 61.821 63.200 -0.031 0.000 0.814 372 S HN 0.078 nan 8.310 nan 0.000 0.477 373 I N 1.018 121.547 120.570 -0.069 0.000 2.353 373 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 373 I C 2.372 178.392 176.117 -0.162 0.000 1.119 373 I CA 0.663 61.901 61.300 -0.104 0.000 1.417 373 I CB -0.254 37.693 38.000 -0.088 0.000 1.078 373 I HN 0.220 nan 8.210 nan 0.000 0.421 374 L N 0.873 122.017 121.223 -0.131 0.000 2.017 374 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 374 L C 2.636 179.392 176.870 -0.191 0.000 1.073 374 L CA 2.114 56.849 54.840 -0.175 0.000 0.745 374 L CB -0.545 41.487 42.059 -0.046 0.000 0.894 374 L HN 0.211 nan 8.230 nan 0.000 0.432 375 A N -0.839 121.916 122.820 -0.109 0.000 1.908 375 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 375 A C 2.230 179.746 177.584 -0.114 0.000 1.181 375 A CA 1.939 53.924 52.037 -0.087 0.000 0.627 375 A CB -0.722 18.246 19.000 -0.053 0.000 0.818 375 A HN 0.548 nan 8.150 nan 0.000 0.445 376 E N 0.146 120.268 120.200 -0.131 0.000 2.106 376 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 376 E C 1.795 178.291 176.600 -0.175 0.000 0.984 376 E CA 0.989 57.313 56.400 -0.126 0.000 0.806 376 E CB -0.421 29.212 29.700 -0.111 0.000 0.750 376 E HN 0.599 nan 8.360 nan 0.000 0.458 377 L N 0.090 121.139 121.223 -0.290 0.000 2.093 377 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 377 L C 2.565 179.227 176.870 -0.346 0.000 1.085 377 L CA 1.343 55.918 54.840 -0.442 0.000 0.755 377 L CB -0.313 41.190 42.059 -0.927 0.000 0.904 377 L HN 0.225 nan 8.230 nan 0.000 0.435 378 Q N -0.392 119.256 119.800 -0.254 0.000 2.230 378 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 378 Q C 2.277 178.253 176.000 -0.040 0.000 0.963 378 Q CA 0.890 56.647 55.803 -0.076 0.000 0.866 378 Q CB 0.030 28.755 28.738 -0.023 0.000 0.931 378 Q HN 0.487 nan 8.270 nan 0.000 0.452 379 L N 0.386 121.571 121.223 -0.064 0.000 2.093 379 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 379 L C 2.203 179.054 176.870 -0.032 0.000 1.085 379 L CA 1.368 56.184 54.840 -0.041 0.000 0.755 379 L CB 0.025 42.056 42.059 -0.047 0.000 0.904 379 L HN 0.041 nan 8.230 nan 0.000 0.435 380 R N -0.123 120.348 120.500 -0.049 0.000 2.055 380 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 380 R C 0.143 176.444 176.300 0.002 0.000 1.143 380 R CA 1.207 57.290 56.100 -0.029 0.000 0.945 380 R CB -0.116 30.157 30.300 -0.044 0.000 0.841 380 R HN 0.351 nan 8.270 nan 0.000 0.429 381 E N 0.542 120.754 120.200 0.019 0.000 2.121 381 E HA 0.136 4.486 4.350 -0.000 0.000 0.255 381 E C -2.113 174.545 176.600 0.097 0.000 0.906 381 E CA -1.768 54.677 56.400 0.074 0.000 0.745 381 E CB 1.661 31.447 29.700 0.143 0.000 1.155 381 E HN 0.005 nan 8.360 nan 0.000 0.424 382 P HA -0.274 nan 4.420 nan 0.000 0.216 382 P C 1.281 178.630 177.300 0.082 0.000 1.154 382 P CA 1.391 64.527 63.100 0.059 0.000 0.865 382 P CB 0.136 31.857 31.700 0.035 0.000 0.789 383 S N -2.018 113.727 115.700 0.074 0.000 2.547 383 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 383 S C 0.592 175.230 174.600 0.063 0.000 0.980 383 S CA -0.190 58.041 58.200 0.052 0.000 0.941 383 S CB -1.586 61.629 63.200 0.026 0.000 0.763 383 S HN 0.024 nan 8.310 nan 0.000 0.532 384 F N 5.222 125.164 119.950 -0.014 0.000 2.602 384 F HA 0.222 4.749 4.527 -0.000 0.000 0.385 384 F C -1.941 173.845 175.800 -0.024 0.000 1.063 384 F CA -2.200 55.789 58.000 -0.018 0.000 1.233 384 F CB 0.279 39.269 39.000 -0.018 0.000 1.067 384 F HN 0.073 nan 8.300 nan 0.000 0.564 385 P HA -0.044 nan 4.420 nan 0.000 0.267 385 P C -0.988 176.310 177.300 -0.003 0.000 1.205 385 P CA -0.049 62.928 63.100 -0.204 0.000 0.765 385 P CB 0.677 32.171 31.700 -0.344 0.000 0.828 386 D N 2.630 123.043 120.400 0.022 0.000 2.325 386 D HA 0.260 4.900 4.640 -0.000 0.000 0.251 386 D C -0.328 175.971 176.300 -0.001 0.000 1.196 386 D CA 0.031 54.061 54.000 0.050 0.000 0.866 386 D CB 0.459 41.280 40.800 0.034 0.000 1.101 386 D HN 0.155 nan 8.370 nan 0.000 0.476 387 V N 0.994 120.909 119.914 0.003 0.000 2.971 387 V HA 0.355 4.475 4.120 -0.000 0.000 0.309 387 V C 0.818 176.882 176.094 -0.050 0.000 1.130 387 V CA -0.754 61.498 62.300 -0.079 0.000 0.964 387 V CB 1.942 33.647 31.823 -0.197 0.000 1.029 387 V HN 0.405 nan 8.190 nan 0.000 0.427 388 Q N 1.312 121.085 119.800 -0.045 0.000 2.137 388 Q HA 0.097 4.437 4.340 -0.000 0.000 0.198 388 Q C 0.453 176.498 176.000 0.076 0.000 0.960 388 Q CA 1.505 57.337 55.803 0.048 0.000 0.847 388 Q CB 0.007 28.821 28.738 0.126 0.000 0.915 388 Q HN 0.959 nan 8.270 nan 0.000 0.448 389 H N -1.848 117.238 119.070 0.025 0.000 2.821 389 H HA 0.771 5.327 4.556 -0.000 0.000 0.373 389 H C -0.276 175.068 175.328 0.027 0.000 1.165 389 H CA -0.391 55.670 56.048 0.022 0.000 1.154 389 H CB 2.073 31.843 29.762 0.013 0.000 1.765 389 H HN 0.143 nan 8.280 nan 0.000 0.549 390 G N -0.136 108.719 108.800 0.091 0.000 2.352 390 G HA2 0.298 4.258 3.960 -0.000 0.000 0.302 390 G HA3 0.298 4.258 3.960 -0.000 0.000 0.302 390 G C -2.130 172.803 174.900 0.054 0.000 1.370 390 G CA -0.363 44.767 45.100 0.051 0.000 0.918 390 G HN 0.596 nan 8.290 nan 0.000 0.610 391 V N 0.672 120.609 119.914 0.038 0.000 2.483 391 V HA 0.579 4.699 4.120 -0.000 0.000 0.297 391 V C -0.093 176.020 176.094 0.032 0.000 1.027 391 V CA -0.724 61.595 62.300 0.031 0.000 0.855 391 V CB 1.397 33.227 31.823 0.011 0.000 0.995 391 V HN 0.993 nan 8.190 nan 0.000 0.424 392 L N 6.619 127.878 121.223 0.061 0.000 2.360 392 L HA 0.483 4.823 4.340 -0.000 0.000 0.276 392 L C -0.109 176.798 176.870 0.062 0.000 1.121 392 L CA 0.488 55.381 54.840 0.088 0.000 0.845 392 L CB 0.540 42.697 42.059 0.163 0.000 1.143 392 L HN 0.549 nan 8.230 nan 0.000 0.452 393 I N 6.214 126.810 120.570 0.042 0.000 2.347 393 I HA 0.038 4.208 4.170 -0.000 0.000 0.294 393 I C 1.339 177.504 176.117 0.080 0.000 1.090 393 I CA 0.228 61.546 61.300 0.030 0.000 1.314 393 I CB 0.210 38.203 38.000 -0.011 0.000 1.423 393 I HN 0.759 nan 8.210 nan 0.000 0.503 394 H N 7.237 126.292 119.070 -0.024 0.000 2.384 394 H HA 0.204 4.759 4.556 -0.000 0.000 0.300 394 H C 0.213 175.513 175.328 -0.047 0.000 1.057 394 H CA 0.737 56.771 56.048 -0.024 0.000 1.370 394 H CB 0.665 30.408 29.762 -0.032 0.000 1.417 394 H HN 0.463 nan 8.280 nan 0.000 0.527 395 K N 0.672 120.994 120.400 -0.131 0.000 2.477 395 K HA 0.454 4.774 4.320 -0.000 0.000 0.255 395 K C -1.537 174.992 176.600 -0.119 0.000 0.952 395 K CA -0.781 55.384 56.287 -0.204 0.000 0.826 395 K CB 3.615 35.960 32.500 -0.258 0.000 1.331 395 K HN -0.139 nan 8.250 nan 0.000 0.437 396 V N 2.894 122.736 119.914 -0.120 0.000 2.735 396 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 396 V C -0.436 175.614 176.094 -0.073 0.000 1.061 396 V CA -0.905 61.344 62.300 -0.084 0.000 0.913 396 V CB 1.966 33.736 31.823 -0.089 0.000 1.005 396 V HN 0.640 nan 8.190 nan 0.000 0.428 397 I N 4.105 124.677 120.570 0.004 0.000 2.342 397 I HA 0.242 4.411 4.170 -0.000 0.000 0.291 397 I C -0.043 176.101 176.117 0.045 0.000 1.010 397 I CA -0.567 60.783 61.300 0.084 0.000 1.308 397 I CB 1.431 39.572 38.000 0.235 0.000 1.400 397 I HN 0.461 nan 8.210 nan 0.000 0.488 398 L N 7.065 128.295 121.223 0.010 0.000 2.559 398 L HA 0.185 4.525 4.340 -0.000 0.000 0.274 398 L C 1.156 178.142 176.870 0.193 0.000 1.205 398 L CA 1.324 56.166 54.840 0.003 0.000 0.907 398 L CB 0.174 42.245 42.059 0.020 0.000 1.153 398 L HN 0.908 nan 8.230 nan 0.000 0.490 399 G N 2.138 111.182 108.800 0.406 0.000 2.179 399 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 399 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 399 G C 0.387 175.402 174.900 0.190 0.000 0.977 399 G CA 0.458 45.712 45.100 0.257 0.000 0.641 399 G HN 1.103 nan 8.290 nan 0.000 0.533 400 S N 0.262 116.079 115.700 0.196 0.000 2.600 400 S HA 0.559 5.029 4.470 -0.000 0.000 0.265 400 S C -0.671 173.930 174.600 0.002 0.000 1.325 400 S CA -0.398 57.852 58.200 0.084 0.000 1.002 400 S CB 1.784 64.991 63.200 0.013 0.000 0.921 400 S HN 0.002 nan 8.310 nan 0.000 0.554 401 P HA -0.090 nan 4.420 nan 0.000 0.216 401 P C 1.575 178.834 177.300 -0.068 0.000 1.150 401 P CA 2.019 65.062 63.100 -0.094 0.000 0.843 401 P CB -0.282 31.323 31.700 -0.158 0.000 0.787 402 A N -1.079 121.687 122.820 -0.090 0.000 1.877 402 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 402 A C 2.317 179.922 177.584 0.036 0.000 1.186 402 A CA 1.720 53.730 52.037 -0.044 0.000 0.620 402 A CB -1.915 17.045 19.000 -0.066 0.000 0.822 402 A HN 0.256 nan 8.150 nan 0.000 0.443 403 H N -0.533 118.506 119.070 -0.050 0.000 2.321 403 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 403 H C 2.240 177.558 175.328 -0.016 0.000 1.087 403 H CA 1.409 57.443 56.048 -0.025 0.000 1.319 403 H CB 0.002 29.760 29.762 -0.006 0.000 1.379 403 H HN 0.396 nan 8.280 nan 0.000 0.501 404 R N -0.005 120.434 120.500 -0.101 0.000 2.189 404 R HA -0.032 4.307 4.340 -0.000 0.000 0.223 404 R C 2.210 178.465 176.300 -0.075 0.000 1.092 404 R CA 0.665 56.675 56.100 -0.149 0.000 0.989 404 R CB 0.033 30.284 30.300 -0.083 0.000 0.876 404 R HN 0.299 nan 8.270 nan 0.000 0.457 405 A N -0.172 122.628 122.820 -0.034 0.000 2.123 405 A HA 0.205 4.525 4.320 -0.000 0.000 0.214 405 A C 1.478 179.058 177.584 -0.006 0.000 1.152 405 A CA 0.983 53.016 52.037 -0.006 0.000 0.728 405 A CB 0.205 19.203 19.000 -0.004 0.000 0.814 405 A HN 0.421 nan 8.150 nan 0.000 0.464 406 G N -1.596 107.198 108.800 -0.010 0.000 2.184 406 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.206 406 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.206 406 G C 0.081 174.991 174.900 0.017 0.000 0.995 406 G CA -0.033 45.069 45.100 0.004 0.000 0.651 406 G HN 0.346 nan 8.290 nan 0.000 0.511 407 L N 1.025 122.256 121.223 0.015 0.000 2.456 407 L HA 0.589 4.928 4.340 -0.000 0.000 0.272 407 L C 0.778 177.662 176.870 0.024 0.000 1.189 407 L CA -0.190 54.651 54.840 0.001 0.000 0.846 407 L CB 0.499 42.546 42.059 -0.020 0.000 1.111 407 L HN 0.091 nan 8.230 nan 0.000 0.475 408 R N 2.300 122.796 120.500 -0.005 0.000 2.740 408 R HA 0.455 4.795 4.340 -0.000 0.000 0.273 408 R C -2.667 173.613 176.300 -0.034 0.000 0.998 408 R CA -2.385 53.707 56.100 -0.014 0.000 0.900 408 R CB 1.370 31.665 30.300 -0.008 0.000 1.223 408 R HN 0.229 nan 8.270 nan 0.000 0.466 409 P HA 0.022 nan 4.420 nan 0.000 0.264 409 P C 0.707 177.994 177.300 -0.021 0.000 1.183 409 P CA 0.963 64.033 63.100 -0.050 0.000 0.763 409 P CB 0.439 32.084 31.700 -0.093 0.000 0.807 410 G N 2.062 110.870 108.800 0.013 0.000 2.254 410 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.225 410 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.225 410 G C -0.167 174.696 174.900 -0.061 0.000 1.003 410 G CA -0.253 44.849 45.100 0.004 0.000 0.622 410 G HN 0.517 nan 8.290 nan 0.000 0.507 411 D N 0.550 120.918 120.400 -0.053 0.000 2.382 411 D HA 0.469 5.109 4.640 -0.000 0.000 0.245 411 D C 0.327 176.584 176.300 -0.071 0.000 1.120 411 D CA 0.153 54.106 54.000 -0.078 0.000 0.890 411 D CB 1.831 42.596 40.800 -0.060 0.000 1.201 411 D HN 0.204 nan 8.370 nan 0.000 0.433 412 V N 3.748 123.599 119.914 -0.105 0.000 2.334 412 V HA 0.251 4.371 4.120 -0.000 0.000 0.281 412 V C 0.515 176.571 176.094 -0.065 0.000 1.016 412 V CA -0.730 61.522 62.300 -0.081 0.000 0.832 412 V CB 0.948 32.688 31.823 -0.138 0.000 0.999 412 V HN 0.381 nan 8.190 nan 0.000 0.439 413 I N 5.683 126.232 120.570 -0.036 0.000 2.533 413 I HA 0.101 4.271 4.170 -0.000 0.000 0.284 413 I C 0.919 177.038 176.117 0.004 0.000 1.109 413 I CA 0.412 61.697 61.300 -0.025 0.000 1.412 413 I CB 0.802 38.789 38.000 -0.022 0.000 1.396 413 I HN 0.594 nan 8.210 nan 0.000 0.543 414 L N 6.034 127.270 121.223 0.021 0.000 2.577 414 L HA 0.489 4.828 4.340 -0.000 0.000 0.225 414 L C 0.694 177.658 176.870 0.156 0.000 1.053 414 L CA 0.136 55.046 54.840 0.117 0.000 0.866 414 L CB 0.126 42.236 42.059 0.085 0.000 1.132 414 L HN 0.736 nan 8.230 nan 0.000 0.486 415 A N 0.044 122.898 122.820 0.057 0.000 2.610 415 A HA 0.772 5.092 4.320 -0.000 0.000 0.291 415 A C -1.570 176.008 177.584 -0.010 0.000 1.086 415 A CA -0.347 51.704 52.037 0.023 0.000 0.677 415 A CB 1.555 20.566 19.000 0.018 0.000 1.278 415 A HN 0.006 nan 8.150 nan 0.000 0.414 416 I N 1.457 122.020 120.570 -0.013 0.000 2.534 416 I HA 0.524 4.694 4.170 -0.000 0.000 0.286 416 I C 0.922 177.032 176.117 -0.011 0.000 1.094 416 I CA 0.299 61.586 61.300 -0.022 0.000 1.055 416 I CB 1.493 39.483 38.000 -0.016 0.000 1.225 416 I HN 1.489 nan 8.210 nan 0.000 0.435 417 G N 5.503 114.297 108.800 -0.011 0.000 2.634 417 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.309 417 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.309 417 G C 0.752 175.653 174.900 0.002 0.000 1.265 417 G CA 0.446 45.550 45.100 0.007 0.000 0.998 417 G HN 0.629 nan 8.290 nan 0.000 0.551 418 E N 1.058 121.261 120.200 0.005 0.000 2.285 418 E HA -0.009 4.340 4.350 -0.000 0.000 0.194 418 E C 0.970 177.564 176.600 -0.009 0.000 0.997 418 E CA 0.755 57.155 56.400 -0.000 0.000 0.845 418 E CB -0.012 29.689 29.700 0.002 0.000 0.782 418 E HN 0.493 nan 8.360 nan 0.000 0.491 419 Q N 0.696 120.490 119.800 -0.010 0.000 2.274 419 Q HA 0.233 4.573 4.340 -0.000 0.000 0.256 419 Q C 0.003 175.987 176.000 -0.027 0.000 0.927 419 Q CA -0.469 55.323 55.803 -0.018 0.000 0.939 419 Q CB 1.138 29.871 28.738 -0.009 0.000 1.201 419 Q HN 0.038 nan 8.270 nan 0.000 0.426 420 M N 2.227 121.792 119.600 -0.058 0.000 2.250 420 M HA -0.007 4.473 4.480 -0.000 0.000 0.337 420 M C -0.345 175.926 176.300 -0.049 0.000 1.161 420 M CA 0.115 55.355 55.300 -0.100 0.000 1.088 420 M CB 0.455 32.916 32.600 -0.232 0.000 1.639 420 M HN 0.405 nan 8.290 nan 0.000 0.447 421 V N 4.528 124.449 119.914 0.012 0.000 2.398 421 V HA 0.450 4.570 4.120 -0.000 0.000 0.286 421 V C 0.236 176.386 176.094 0.094 0.000 1.026 421 V CA -0.514 61.815 62.300 0.048 0.000 0.868 421 V CB 1.655 33.507 31.823 0.049 0.000 0.982 421 V HN 0.915 nan 8.190 nan 0.000 0.443 422 Q N 3.699 123.535 119.800 0.060 0.000 2.402 422 Q HA 0.232 4.572 4.340 -0.000 0.000 0.231 422 Q C 0.010 176.050 176.000 0.068 0.000 0.888 422 Q CA 0.761 56.609 55.803 0.076 0.000 0.938 422 Q CB 0.516 29.279 28.738 0.043 0.000 1.086 422 Q HN 1.036 nan 8.270 nan 0.000 0.543 423 N N -1.818 116.916 118.700 0.057 0.000 2.825 423 N HA 0.430 5.170 4.740 -0.000 0.000 0.253 423 N C 0.101 175.646 175.510 0.059 0.000 1.426 423 N CA 0.019 53.103 53.050 0.056 0.000 0.851 423 N CB 0.283 38.805 38.487 0.057 0.000 1.470 423 N HN -0.138 nan 8.380 nan 0.000 0.517 424 A N -0.292 122.570 122.820 0.069 0.000 1.948 424 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 424 A C 1.753 179.448 177.584 0.185 0.000 1.177 424 A CA 1.679 53.762 52.037 0.076 0.000 0.636 424 A CB -0.892 18.178 19.000 0.118 0.000 0.815 424 A HN 0.731 nan 8.150 nan 0.000 0.449 425 E N 0.538 120.868 120.200 0.217 0.000 2.118 425 E HA -0.196 4.153 4.350 -0.000 0.000 0.195 425 E C 1.417 178.117 176.600 0.166 0.000 0.992 425 E CA 1.395 57.935 56.400 0.233 0.000 0.804 425 E CB -0.378 29.394 29.700 0.120 0.000 0.741 425 E HN 0.591 nan 8.360 nan 0.000 0.458 426 D N -0.354 120.105 120.400 0.099 0.000 2.144 426 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 426 D C 2.054 178.387 176.300 0.055 0.000 0.984 426 D CA 0.855 54.894 54.000 0.064 0.000 0.834 426 D CB -0.070 40.755 40.800 0.041 0.000 0.955 426 D HN 0.103 nan 8.370 nan 0.000 0.465 427 V N 0.194 120.128 119.914 0.033 0.000 2.323 427 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 427 V C 2.099 178.193 176.094 -0.000 0.000 1.041 427 V CA 1.195 63.481 62.300 -0.025 0.000 1.025 427 V CB -0.843 30.913 31.823 -0.112 0.000 0.656 427 V HN 0.172 nan 8.190 nan 0.000 0.451 428 Y N 0.347 120.661 120.300 0.023 0.000 2.114 428 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 428 Y C 2.884 178.799 175.900 0.025 0.000 1.165 428 Y CA 1.805 59.922 58.100 0.028 0.000 1.148 428 Y CB -0.053 38.424 38.460 0.029 0.000 0.972 428 Y HN 0.177 nan 8.280 nan 0.000 0.504 429 E N -0.138 120.173 120.200 0.186 0.000 2.153 429 E HA -0.193 4.156 4.350 -0.000 0.000 0.194 429 E C 2.284 178.929 176.600 0.075 0.000 0.988 429 E CA 0.952 57.416 56.400 0.106 0.000 0.811 429 E CB -0.272 29.472 29.700 0.074 0.000 0.746 429 E HN 0.487 nan 8.360 nan 0.000 0.466 430 A N 0.670 123.526 122.820 0.061 0.000 1.855 430 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 430 A C 2.562 180.169 177.584 0.038 0.000 1.191 430 A CA 1.413 53.472 52.037 0.037 0.000 0.613 430 A CB -0.721 18.289 19.000 0.018 0.000 0.829 430 A HN 0.142 nan 8.150 nan 0.000 0.442 431 V N -0.041 119.898 119.914 0.041 0.000 2.469 431 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 431 V C 2.615 178.749 176.094 0.067 0.000 1.064 431 V CA 2.253 64.579 62.300 0.044 0.000 1.066 431 V CB -0.819 31.029 31.823 0.043 0.000 0.667 431 V HN 0.500 nan 8.190 nan 0.000 0.461 432 R N -0.076 120.474 120.500 0.083 0.000 2.119 432 R HA -0.075 4.265 4.340 -0.000 0.000 0.222 432 R C 2.264 178.596 176.300 0.053 0.000 1.088 432 R CA 1.717 57.863 56.100 0.076 0.000 0.984 432 R CB -0.114 30.236 30.300 0.082 0.000 0.884 432 R HN 0.735 nan 8.270 nan 0.000 0.447 433 T N -3.346 111.236 114.554 0.046 0.000 2.985 433 T HA 0.173 4.523 4.350 -0.000 0.000 0.254 433 T C 0.536 175.254 174.700 0.031 0.000 1.021 433 T CA -0.264 61.857 62.100 0.035 0.000 0.957 433 T CB 0.532 69.420 68.868 0.032 0.000 1.047 433 T HN -0.002 nan 8.240 nan 0.000 0.511 434 Q N 0.739 120.558 119.800 0.032 0.000 2.333 434 Q HA 0.559 4.899 4.340 -0.000 0.000 0.267 434 Q C 0.296 176.314 176.000 0.030 0.000 1.012 434 Q CA -0.585 55.235 55.803 0.030 0.000 0.824 434 Q CB 2.284 31.039 28.738 0.028 0.000 1.290 434 Q HN 0.053 nan 8.270 nan 0.000 0.449 435 S N 1.514 117.231 115.700 0.029 0.000 2.368 435 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 435 S C 0.356 174.976 174.600 0.032 0.000 1.030 435 S CA 1.349 59.566 58.200 0.029 0.000 0.999 435 S CB 0.105 63.319 63.200 0.024 0.000 0.844 435 S HN 0.614 nan 8.310 nan 0.000 0.459 436 Q N -0.117 119.707 119.800 0.039 0.000 2.289 436 Q HA 0.515 4.854 4.340 -0.000 0.000 0.270 436 Q C -2.150 173.889 176.000 0.065 0.000 1.038 436 Q CA -0.667 55.169 55.803 0.056 0.000 0.812 436 Q CB 0.998 29.777 28.738 0.068 0.000 1.300 436 Q HN 0.092 nan 8.270 nan 0.000 0.427 437 L N 2.636 123.891 121.223 0.053 0.000 2.295 437 L HA 0.664 5.003 4.340 -0.000 0.000 0.285 437 L C -0.238 176.636 176.870 0.006 0.000 1.035 437 L CA -0.111 54.743 54.840 0.023 0.000 0.806 437 L CB 1.832 43.885 42.059 -0.010 0.000 1.214 437 L HN 0.773 nan 8.230 nan 0.000 0.426 438 A N 4.253 127.063 122.820 -0.015 0.000 2.910 438 A HA 0.524 4.844 4.320 -0.000 0.000 0.316 438 A C -0.337 177.138 177.584 -0.182 0.000 1.493 438 A CA -0.491 51.462 52.037 -0.139 0.000 1.150 438 A CB -0.400 18.595 19.000 -0.008 0.000 1.159 438 A HN 0.412 nan 8.150 nan 0.000 0.526 439 V N 3.129 122.910 119.914 -0.222 0.000 2.370 439 V HA 0.081 4.201 4.120 -0.000 0.000 0.257 439 V C 0.678 176.673 176.094 -0.165 0.000 1.064 439 V CA -0.092 62.116 62.300 -0.153 0.000 0.975 439 V CB 0.363 32.111 31.823 -0.126 0.000 1.067 439 V HN 0.892 nan 8.190 nan 0.000 0.485 440 Q N 5.142 124.875 119.800 -0.112 0.000 2.296 440 Q HA 0.556 4.896 4.340 -0.000 0.000 0.262 440 Q C -0.499 175.461 176.000 -0.067 0.000 0.981 440 Q CA -0.252 55.498 55.803 -0.088 0.000 0.905 440 Q CB 0.928 29.637 28.738 -0.048 0.000 1.186 440 Q HN 0.871 nan 8.270 nan 0.000 0.399 441 I N 0.014 120.539 120.570 -0.075 0.000 3.108 441 I HA 0.708 4.877 4.170 -0.000 0.000 0.312 441 I C -1.055 175.015 176.117 -0.078 0.000 1.095 441 I CA -1.469 59.787 61.300 -0.073 0.000 1.000 441 I CB 2.131 40.084 38.000 -0.078 0.000 1.229 441 I HN 0.390 nan 8.210 nan 0.000 0.454 442 R N 2.287 122.727 120.500 -0.099 0.000 2.409 442 R HA 0.486 4.826 4.340 -0.000 0.000 0.313 442 R C -1.121 175.096 176.300 -0.139 0.000 0.953 442 R CA -0.591 55.438 56.100 -0.117 0.000 0.849 442 R CB 1.203 31.418 30.300 -0.143 0.000 1.171 442 R HN 0.796 nan 8.270 nan 0.000 0.458 443 R N 3.973 124.403 120.500 -0.115 0.000 2.335 443 R HA 0.424 4.764 4.340 -0.000 0.000 0.302 443 R C -0.046 176.189 176.300 -0.109 0.000 1.147 443 R CA 0.497 56.529 56.100 -0.114 0.000 1.111 443 R CB 0.463 30.717 30.300 -0.078 0.000 1.122 443 R HN 0.912 nan 8.270 nan 0.000 0.557 444 G N 4.333 113.046 108.800 -0.146 0.000 2.536 444 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.280 444 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.280 444 G C 0.615 175.453 174.900 -0.104 0.000 1.152 444 G CA 0.292 45.320 45.100 -0.120 0.000 0.970 444 G HN 0.649 nan 8.290 nan 0.000 0.549 445 R N 2.044 122.502 120.500 -0.069 0.000 2.200 445 R HA 0.149 4.489 4.340 -0.000 0.000 0.208 445 R C 1.046 177.315 176.300 -0.051 0.000 1.033 445 R CA 1.376 57.444 56.100 -0.055 0.000 1.000 445 R CB -0.160 30.118 30.300 -0.037 0.000 0.906 445 R HN 0.680 nan 8.270 nan 0.000 0.462 446 E N 1.860 122.028 120.200 -0.054 0.000 2.313 446 E HA 0.127 4.477 4.350 -0.000 0.000 0.276 446 E C -1.029 175.539 176.600 -0.053 0.000 1.031 446 E CA -0.233 56.140 56.400 -0.045 0.000 0.857 446 E CB 1.103 30.779 29.700 -0.040 0.000 1.040 446 E HN 0.033 nan 8.360 nan 0.000 0.408 447 T N 4.492 119.020 114.554 -0.042 0.000 2.855 447 T HA 0.592 4.942 4.350 -0.000 0.000 0.281 447 T C -0.561 174.115 174.700 -0.038 0.000 1.007 447 T CA -0.570 61.504 62.100 -0.044 0.000 1.009 447 T CB 0.670 69.518 68.868 -0.033 0.000 0.983 447 T HN 0.386 nan 8.240 nan 0.000 0.455 448 L N 1.527 122.721 121.223 -0.048 0.000 2.582 448 L HA 0.543 4.882 4.340 -0.000 0.000 0.257 448 L C -0.817 176.003 176.870 -0.084 0.000 0.974 448 L CA -0.842 53.966 54.840 -0.053 0.000 0.851 448 L CB 2.900 44.927 42.059 -0.054 0.000 1.424 448 L HN 0.602 nan 8.230 nan 0.000 0.412 449 T N 3.173 117.663 114.554 -0.107 0.000 2.840 449 T HA 0.675 5.024 4.350 -0.000 0.000 0.287 449 T C -0.624 173.865 174.700 -0.351 0.000 0.991 449 T CA -0.400 61.563 62.100 -0.229 0.000 0.964 449 T CB 1.228 69.969 68.868 -0.212 0.000 0.954 449 T HN 0.222 nan 8.240 nan 0.000 0.438 450 L N 2.609 123.577 121.223 -0.424 0.000 2.341 450 L HA 0.610 4.950 4.340 -0.000 0.000 0.267 450 L C -1.231 175.317 176.870 -0.536 0.000 1.009 450 L CA -1.300 53.326 54.840 -0.356 0.000 0.819 450 L CB 1.751 43.729 42.059 -0.135 0.000 1.323 450 L HN 0.632 nan 8.230 nan 0.000 0.425 451 Y N 1.189 121.477 120.300 -0.020 0.000 2.402 451 Y HA 0.454 5.004 4.550 -0.000 0.000 0.332 451 Y C -0.172 175.713 175.900 -0.025 0.000 0.960 451 Y CA -0.828 57.261 58.100 -0.019 0.000 1.228 451 Y CB 1.499 39.950 38.460 -0.016 0.000 1.120 451 Y HN 0.108 nan 8.280 nan 0.000 0.491 452 V N 3.060 123.006 119.914 0.054 0.000 2.427 452 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 452 V C -0.030 176.078 176.094 0.023 0.000 1.034 452 V CA -0.663 61.645 62.300 0.013 0.000 0.893 452 V CB 1.634 33.437 31.823 -0.034 0.000 0.982 452 V HN 0.736 nan 8.190 nan 0.000 0.452 453 T N 6.917 121.478 114.554 0.011 0.000 2.874 453 T HA 0.372 4.722 4.350 -0.000 0.000 0.321 453 T C -2.564 172.133 174.700 -0.005 0.000 1.075 453 T CA -1.195 60.913 62.100 0.013 0.000 0.966 453 T CB 1.183 70.064 68.868 0.020 0.000 1.001 453 T HN 0.431 nan 8.240 nan 0.000 0.476 454 P HA 0.245 nan 4.420 nan 0.000 0.266 454 P C 0.101 177.427 177.300 0.044 0.000 1.195 454 P CA -0.171 62.928 63.100 -0.001 0.000 0.768 454 P CB 0.743 32.457 31.700 0.023 0.000 0.838 455 E N 0.973 121.227 120.200 0.090 0.000 2.267 455 E HA 0.436 4.785 4.350 -0.000 0.000 0.258 455 E C -0.952 175.758 176.600 0.184 0.000 1.074 455 E CA -0.760 55.733 56.400 0.154 0.000 0.915 455 E CB 0.877 30.727 29.700 0.249 0.000 1.186 455 E HN 0.039 nan 8.360 nan 0.000 0.439 456 V N 2.876 122.872 119.914 0.137 0.000 2.304 456 V HA 0.186 4.306 4.120 -0.000 0.000 0.278 456 V C 0.124 176.253 176.094 0.059 0.000 1.018 456 V CA -0.591 61.765 62.300 0.094 0.000 0.814 456 V CB 0.665 32.522 31.823 0.055 0.000 1.021 456 V HN 0.929 nan 8.190 nan 0.000 0.440 462 W N 2.051 123.292 121.300 -0.098 0.000 2.689 462 W HA 0.656 5.316 4.660 -0.001 0.000 0.340 462 W C -0.528 175.881 176.519 -0.185 0.000 1.060 462 W CA -0.701 56.573 57.345 -0.118 0.000 1.218 462 W CB 1.155 30.543 29.460 -0.120 0.000 1.410 462 W HN 0.003 nan 8.180 nan 0.000 0.528 463 T N 3.930 118.503 114.554 0.032 0.000 2.799 463 T HA 0.306 4.656 4.350 -0.000 0.000 0.296 463 T C 0.393 174.718 174.700 -0.625 0.000 0.947 463 T CA 0.187 62.147 62.100 -0.233 0.000 1.141 463 T CB 0.196 68.980 68.868 -0.141 0.000 0.891 463 T HN 0.066 nan 8.240 nan 0.000 0.533 464 M N 2.748 121.908 119.600 -0.734 0.000 2.777 464 M HA 0.665 5.145 4.480 -0.000 0.000 0.307 464 M C -1.218 174.460 176.300 -1.035 0.000 1.228 464 M CA -0.810 53.957 55.300 -0.888 0.000 0.871 464 M CB 1.898 34.233 32.600 -0.441 0.000 1.721 464 M HN 0.493 nan 8.290 nan 0.000 0.487 465 F N -0.669 119.170 119.950 -0.184 0.000 2.581 465 F HA 0.399 4.926 4.527 -0.000 0.000 0.311 465 F C -1.400 174.308 175.800 -0.152 0.000 1.113 465 F CA -0.665 57.269 58.000 -0.110 0.000 0.935 465 F CB 1.109 40.088 39.000 -0.035 0.000 1.232 465 F HN 0.503 nan 8.300 nan 0.000 0.445 466 W N 3.454 124.869 121.300 0.193 0.000 2.351 466 W HA 0.664 5.323 4.660 -0.001 0.000 0.311 466 W C -0.550 176.030 176.519 0.101 0.000 1.168 466 W CA -0.633 56.782 57.345 0.117 0.000 1.200 466 W CB 1.506 31.019 29.460 0.088 0.000 1.221 466 W HN 0.333 nan 8.180 nan 0.000 0.519 467 V N 0.000 120.132 119.914 0.363 0.000 2.409 467 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 467 V CA 0.000 62.434 62.300 0.223 0.000 1.235 467 V CB 0.000 31.905 31.823 0.136 0.000 1.184 467 V HN 0.000 nan 8.190 nan 0.000 0.556