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 3d1d_1_A DATA FIRST_RESID 436 DATA SEQUENCE NDLYINWLKS LSFFQTNSSC AEALVKVIPH YHNKLIDFSQ VLQLVFSASE DATA SEQUENCE KFPIQENQPL PEQLMFLSNL EKQTPFAKAV GSSIYKLVTG KNLSLDFASQ DATA SEQUENCE ILKEASILE 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 436 N HA 0.000 nan 4.740 nan 0.000 0.220 436 N C 0.000 175.489 175.510 -0.035 0.000 1.280 436 N CA 0.000 53.061 53.050 0.018 0.000 0.885 436 N CB 0.000 38.498 38.487 0.019 0.000 1.341 437 D N -0.158 120.142 120.400 -0.166 0.000 2.392 437 D HA 0.299 4.940 4.640 0.001 0.000 0.206 437 D C 1.390 177.484 176.300 -0.344 0.000 1.046 437 D CA -0.006 53.902 54.000 -0.153 0.000 0.865 437 D CB 0.663 41.400 40.800 -0.104 0.000 0.969 437 D HN 0.246 nan 8.370 nan 0.000 0.509 438 L N -0.151 120.730 121.223 -0.570 0.000 2.005 438 L HA -0.173 4.168 4.340 0.001 0.000 0.207 438 L C 1.724 177.899 176.870 -1.158 0.000 1.072 438 L CA 1.096 55.374 54.840 -0.936 0.000 0.744 438 L CB -0.225 41.124 42.059 -1.184 0.000 0.895 438 L HN 0.149 nan 8.230 nan 0.000 0.433 439 Y N -0.112 119.587 120.300 -1.002 0.000 2.200 439 Y HA -0.203 4.347 4.550 0.001 0.000 0.290 439 Y C 2.454 177.995 175.900 -0.598 0.000 1.137 439 Y CA 0.827 58.331 58.100 -0.993 0.000 1.163 439 Y CB -0.723 36.813 38.460 -1.540 0.000 0.988 439 Y HN 0.122 nan 8.280 nan 0.000 0.518 440 I N 0.115 120.483 120.570 -0.337 0.000 2.399 440 I HA -0.361 3.810 4.170 0.001 0.000 0.254 440 I C 1.745 177.820 176.117 -0.071 0.000 1.146 440 I CA 1.324 62.577 61.300 -0.078 0.000 1.412 440 I CB -0.284 37.697 38.000 -0.031 0.000 1.076 440 I HN 0.304 nan 8.210 nan 0.000 0.432 441 N N -0.275 118.338 118.700 -0.145 0.000 2.258 441 N HA -0.111 4.629 4.740 0.001 0.000 0.183 441 N C 1.540 177.085 175.510 0.057 0.000 1.029 441 N CA 0.931 53.941 53.050 -0.067 0.000 0.857 441 N CB -0.356 38.069 38.487 -0.102 0.000 1.008 441 N HN 0.297 nan 8.380 nan 0.000 0.433 442 W N 2.005 123.201 121.300 -0.173 0.000 2.308 442 W HA -0.082 4.579 4.660 0.001 0.000 0.301 442 W C 2.165 178.699 176.519 0.026 0.000 1.220 442 W CA 0.263 57.476 57.345 -0.220 0.000 1.240 442 W CB -1.247 27.748 29.460 -0.775 0.000 1.142 442 W HN 0.101 nan 8.180 nan 0.000 0.521 443 L N 1.403 122.844 121.223 0.364 0.000 2.012 443 L HA -0.166 4.175 4.340 0.001 0.000 0.210 443 L C 2.045 178.788 176.870 -0.212 0.000 1.073 443 L CA 2.046 57.025 54.840 0.231 0.000 0.748 443 L CB -0.955 41.169 42.059 0.108 0.000 0.891 443 L HN -0.142 nan 8.230 nan 0.000 0.431 444 K N -0.952 119.275 120.400 -0.290 0.000 2.515 444 K HA -0.020 4.301 4.320 0.001 0.000 0.196 444 K C 1.766 178.489 176.600 0.205 0.000 1.038 444 K CA 0.923 57.113 56.287 -0.162 0.000 0.967 444 K CB -0.035 32.473 32.500 0.013 0.000 0.780 444 K HN 0.361 nan 8.250 nan 0.000 0.483 445 S N 0.622 116.433 115.700 0.186 0.000 2.456 445 S HA 0.124 4.594 4.470 0.001 0.000 0.224 445 S C 0.574 175.316 174.600 0.237 0.000 1.035 445 S CA -0.159 58.162 58.200 0.203 0.000 0.940 445 S CB 0.128 63.426 63.200 0.163 0.000 0.799 445 S HN 0.167 nan 8.310 nan 0.000 0.508 446 L N 3.263 124.663 121.223 0.295 0.000 2.601 446 L HA 0.000 4.341 4.340 0.001 0.000 0.277 446 L C 1.771 178.848 176.870 0.345 0.000 1.219 446 L CA -0.368 54.667 54.840 0.326 0.000 0.915 446 L CB 0.250 42.566 42.059 0.427 0.000 1.160 446 L HN 0.323 nan 8.230 nan 0.000 0.494 447 S N 3.540 119.400 115.700 0.266 0.000 2.374 447 S HA -0.283 4.188 4.470 0.001 0.000 0.227 447 S C 1.731 176.532 174.600 0.336 0.000 1.037 447 S CA 1.075 59.429 58.200 0.256 0.000 1.024 447 S CB -0.533 62.790 63.200 0.205 0.000 0.861 447 S HN 0.672 nan 8.310 nan 0.000 0.456 448 F N 1.991 122.069 119.950 0.213 0.000 2.161 448 F HA -0.008 4.520 4.527 0.001 0.000 0.300 448 F C 1.880 177.876 175.800 0.327 0.000 1.089 448 F CA 0.777 58.937 58.000 0.267 0.000 1.282 448 F CB -0.842 38.245 39.000 0.145 0.000 1.010 448 F HN 0.281 nan 8.300 nan 0.000 0.485 449 F N 1.068 121.104 119.950 0.142 0.000 2.146 449 F HA -0.172 4.356 4.527 0.001 0.000 0.298 449 F C 2.386 178.194 175.800 0.015 0.000 1.096 449 F CA 1.890 59.924 58.000 0.057 0.000 1.275 449 F CB -0.690 38.416 39.000 0.177 0.000 1.008 449 F HN 0.033 nan 8.300 nan 0.000 0.480 450 Q N -0.641 119.218 119.800 0.099 0.000 2.119 450 Q HA -0.137 4.204 4.340 0.001 0.000 0.201 450 Q C 1.909 177.864 176.000 -0.074 0.000 0.972 450 Q CA 2.014 57.814 55.803 -0.006 0.000 0.847 450 Q CB -0.488 28.335 28.738 0.142 0.000 0.903 450 Q HN 0.500 nan 8.270 nan 0.000 0.433 451 T N -1.931 112.613 114.554 -0.016 0.000 3.148 451 T HA 0.043 4.394 4.350 0.001 0.000 0.253 451 T C 0.188 174.835 174.700 -0.089 0.000 1.134 451 T CA 0.135 62.230 62.100 -0.010 0.000 1.051 451 T CB -0.102 68.823 68.868 0.094 0.000 0.959 451 T HN 0.024 nan 8.240 nan 0.000 0.525 452 N N 1.377 119.947 118.700 -0.218 0.000 2.558 452 N HA 0.415 5.156 4.740 0.001 0.000 0.242 452 N C 0.909 176.262 175.510 -0.261 0.000 0.979 452 N CA -0.183 52.721 53.050 -0.242 0.000 0.931 452 N CB 1.641 39.907 38.487 -0.369 0.000 1.122 452 N HN 0.045 nan 8.380 nan 0.000 0.508 453 S N 1.851 117.450 115.700 -0.169 0.000 2.369 453 S HA -0.241 4.229 4.470 0.001 0.000 0.225 453 S C 1.971 176.481 174.600 -0.150 0.000 1.043 453 S CA 2.352 60.462 58.200 -0.150 0.000 1.074 453 S CB -0.332 62.816 63.200 -0.087 0.000 0.962 453 S HN 0.670 nan 8.310 nan 0.000 0.433 454 S N 0.111 115.748 115.700 -0.104 0.000 2.423 454 S HA -0.169 4.301 4.470 0.001 0.000 0.238 454 S C 2.054 176.608 174.600 -0.077 0.000 1.028 454 S CA 1.441 59.602 58.200 -0.065 0.000 1.000 454 S CB -1.527 61.658 63.200 -0.025 0.000 0.797 454 S HN 0.692 nan 8.310 nan 0.000 0.487 455 C N 1.598 120.804 119.300 -0.157 0.000 2.457 455 C HA 0.347 4.808 4.460 0.001 0.000 0.278 455 C C 3.287 178.194 174.990 -0.138 0.000 1.309 455 C CA 0.314 59.245 59.018 -0.146 0.000 1.735 455 C CB -1.590 26.005 27.740 -0.241 0.000 1.992 455 C HN 0.782 nan 8.230 nan 0.000 0.493 456 A N 0.581 123.204 122.820 -0.328 0.000 1.929 456 A HA -0.140 4.181 4.320 0.001 0.000 0.216 456 A C 1.972 179.561 177.584 0.009 0.000 1.176 456 A CA 1.348 53.298 52.037 -0.145 0.000 0.628 456 A CB -0.470 18.398 19.000 -0.219 0.000 0.816 456 A HN 0.682 nan 8.150 nan 0.000 0.444 457 E N 0.037 120.219 120.200 -0.030 0.000 2.077 457 E HA -0.095 4.256 4.350 0.001 0.000 0.193 457 E C 2.335 178.950 176.600 0.025 0.000 0.989 457 E CA 0.895 57.296 56.400 0.002 0.000 0.800 457 E CB -0.305 29.388 29.700 -0.011 0.000 0.746 457 E HN 0.608 nan 8.360 nan 0.000 0.452 458 A N 1.633 124.467 122.820 0.023 0.000 1.841 458 A HA -0.208 4.113 4.320 0.001 0.000 0.216 458 A C 2.203 179.816 177.584 0.049 0.000 1.199 458 A CA 1.421 53.478 52.037 0.034 0.000 0.621 458 A CB -0.920 18.095 19.000 0.025 0.000 0.835 458 A HN 0.269 nan 8.150 nan 0.000 0.445 459 L N -0.067 121.206 121.223 0.083 0.000 2.270 459 L HA -0.162 4.179 4.340 0.001 0.000 0.217 459 L C 2.165 179.077 176.870 0.069 0.000 1.107 459 L CA 1.802 56.692 54.840 0.083 0.000 0.772 459 L CB -0.346 41.830 42.059 0.196 0.000 0.902 459 L HN 0.169 nan 8.230 nan 0.000 0.439 460 V N -1.201 118.755 119.914 0.070 0.000 2.535 460 V HA -0.164 3.956 4.120 0.001 0.000 0.246 460 V C 2.339 178.451 176.094 0.030 0.000 1.045 460 V CA 1.620 63.953 62.300 0.055 0.000 1.058 460 V CB -0.398 31.456 31.823 0.052 0.000 0.689 460 V HN 0.430 nan 8.190 nan 0.000 0.461 461 K N -0.509 119.912 120.400 0.035 0.000 2.305 461 K HA 0.035 4.356 4.320 0.001 0.000 0.199 461 K C 1.854 178.485 176.600 0.051 0.000 1.047 461 K CA 0.614 56.921 56.287 0.034 0.000 0.976 461 K CB 0.199 32.738 32.500 0.064 0.000 0.765 461 K HN 0.300 nan 8.250 nan 0.000 0.474 462 V N 1.183 121.141 119.914 0.074 0.000 2.426 462 V HA -0.105 4.015 4.120 0.001 0.000 0.242 462 V C 2.024 178.160 176.094 0.069 0.000 1.036 462 V CA 0.922 63.302 62.300 0.133 0.000 1.044 462 V CB -0.190 31.663 31.823 0.049 0.000 0.688 462 V HN 0.236 nan 8.190 nan 0.000 0.462 463 I N 0.609 121.186 120.570 0.012 0.000 2.300 463 I HA -0.225 3.946 4.170 0.001 0.000 0.252 463 I C -0.399 175.699 176.117 -0.033 0.000 1.119 463 I CA 1.765 63.059 61.300 -0.009 0.000 1.384 463 I CB -0.671 37.328 38.000 -0.002 0.000 1.062 463 I HN 0.361 nan 8.210 nan 0.000 0.426 464 P HA -0.148 nan 4.420 nan 0.000 0.217 464 P C 1.300 178.550 177.300 -0.084 0.000 1.151 464 P CA 1.370 64.422 63.100 -0.080 0.000 0.828 464 P CB -0.162 31.402 31.700 -0.226 0.000 0.788 465 H N -2.656 116.455 119.070 0.068 0.000 2.491 465 H HA -0.104 4.452 4.556 0.001 0.000 0.290 465 H C 1.797 177.169 175.328 0.073 0.000 1.050 465 H CA 0.988 57.071 56.048 0.059 0.000 1.309 465 H CB -0.718 29.073 29.762 0.047 0.000 1.392 465 H HN 0.259 nan 8.280 nan 0.000 0.554 466 Y N 1.221 121.532 120.300 0.018 0.000 2.243 466 Y HA -0.117 4.433 4.550 0.001 0.000 0.293 466 Y C 2.349 178.227 175.900 -0.037 0.000 1.124 466 Y CA 1.191 59.266 58.100 -0.041 0.000 1.159 466 Y CB -0.149 38.230 38.460 -0.136 0.000 1.008 466 Y HN 0.115 nan 8.280 nan 0.000 0.527 467 H N -0.244 118.773 119.070 -0.088 0.000 2.403 467 H HA 0.003 4.560 4.556 0.001 0.000 0.298 467 H C 1.278 176.531 175.328 -0.125 0.000 1.059 467 H CA 1.264 57.201 56.048 -0.185 0.000 1.363 467 H CB -0.340 29.391 29.762 -0.053 0.000 1.410 467 H HN 0.373 nan 8.280 nan 0.000 0.528 468 N N 1.847 120.586 118.700 0.066 0.000 2.575 468 N HA -0.088 4.653 4.740 0.001 0.000 0.192 468 N C 0.080 175.603 175.510 0.021 0.000 1.200 468 N CA 0.291 53.368 53.050 0.045 0.000 0.897 468 N CB 0.146 38.674 38.487 0.068 0.000 0.990 468 N HN 0.104 nan 8.380 nan 0.000 0.449 469 K N -0.134 120.255 120.400 -0.018 0.000 3.125 469 K HA -0.155 4.166 4.320 0.001 0.000 0.268 469 K C 0.659 177.272 176.600 0.021 0.000 1.078 469 K CA 0.301 56.575 56.287 -0.022 0.000 0.775 469 K CB -1.881 30.606 32.500 -0.021 0.000 1.253 469 K HN 0.341 nan 8.250 nan 0.000 0.486 470 L N -0.759 120.496 121.223 0.054 0.000 2.425 470 L HA 0.298 4.638 4.340 0.001 0.000 0.215 470 L C 1.333 178.240 176.870 0.061 0.000 1.065 470 L CA 0.332 55.208 54.840 0.060 0.000 0.842 470 L CB 0.161 42.270 42.059 0.083 0.000 1.033 470 L HN 0.322 nan 8.230 nan 0.000 0.474 471 I N -2.961 117.669 120.570 0.100 0.000 3.042 471 I HA 0.509 4.679 4.170 0.001 0.000 0.310 471 I C -1.304 174.931 176.117 0.196 0.000 1.117 471 I CA -1.074 60.295 61.300 0.115 0.000 1.003 471 I CB 2.005 40.068 38.000 0.106 0.000 1.228 471 I HN -0.105 nan 8.210 nan 0.000 0.443 472 D N 1.860 122.372 120.400 0.187 0.000 2.549 472 D HA 0.244 4.885 4.640 0.001 0.000 0.270 472 D C 0.438 176.922 176.300 0.306 0.000 1.181 472 D CA -0.524 53.648 54.000 0.288 0.000 1.070 472 D CB 0.708 41.623 40.800 0.192 0.000 1.154 472 D HN 0.550 nan 8.370 nan 0.000 0.602 473 F N 0.057 120.114 119.950 0.177 0.000 2.325 473 F HA -0.052 4.475 4.527 0.001 0.000 0.299 473 F C 2.195 177.919 175.800 -0.125 0.000 1.090 473 F CA 0.910 58.866 58.000 -0.074 0.000 1.392 473 F CB -0.180 38.774 39.000 -0.078 0.000 1.053 473 F HN 0.245 nan 8.300 nan 0.000 0.521 474 S N -0.068 115.580 115.700 -0.087 0.000 2.368 474 S HA -0.242 4.229 4.470 0.001 0.000 0.225 474 S C 1.867 176.342 174.600 -0.208 0.000 1.030 474 S CA 1.502 59.608 58.200 -0.156 0.000 0.999 474 S CB -0.374 62.801 63.200 -0.042 0.000 0.844 474 S HN 0.514 nan 8.310 nan 0.000 0.459 475 Q N 0.379 120.097 119.800 -0.136 0.000 2.167 475 Q HA -0.042 4.299 4.340 0.001 0.000 0.202 475 Q C 2.249 178.125 176.000 -0.206 0.000 0.970 475 Q CA 1.161 56.894 55.803 -0.117 0.000 0.855 475 Q CB -0.325 28.390 28.738 -0.039 0.000 0.911 475 Q HN 0.372 nan 8.270 nan 0.000 0.438 476 V N 1.062 120.774 119.914 -0.336 0.000 2.343 476 V HA -0.245 3.875 4.120 0.001 0.000 0.247 476 V C 2.134 177.874 176.094 -0.591 0.000 1.051 476 V CA 1.488 63.514 62.300 -0.457 0.000 1.036 476 V CB -0.478 30.930 31.823 -0.691 0.000 0.654 476 V HN 0.344 nan 8.190 nan 0.000 0.451 477 L N -0.456 120.304 121.223 -0.773 0.000 2.093 477 L HA -0.203 4.137 4.340 0.001 0.000 0.208 477 L C 2.650 179.219 176.870 -0.501 0.000 1.085 477 L CA 1.741 56.112 54.840 -0.780 0.000 0.755 477 L CB -0.511 41.158 42.059 -0.650 0.000 0.904 477 L HN 0.396 nan 8.230 nan 0.000 0.435 478 Q N 0.389 120.048 119.800 -0.235 0.000 2.046 478 Q HA -0.189 4.152 4.340 0.001 0.000 0.200 478 Q C 2.380 178.346 176.000 -0.056 0.000 0.975 478 Q CA 1.366 57.140 55.803 -0.049 0.000 0.836 478 Q CB 0.009 28.730 28.738 -0.029 0.000 0.896 478 Q HN 0.493 nan 8.270 nan 0.000 0.428 479 L N -0.124 121.030 121.223 -0.115 0.000 2.083 479 L HA -0.169 4.172 4.340 0.001 0.000 0.209 479 L C 2.347 179.168 176.870 -0.081 0.000 1.083 479 L CA 0.603 55.399 54.840 -0.075 0.000 0.752 479 L CB -0.283 41.730 42.059 -0.076 0.000 0.899 479 L HN 0.145 nan 8.230 nan 0.000 0.433 480 V N -0.701 119.092 119.914 -0.201 0.000 2.283 480 V HA -0.246 3.874 4.120 0.001 0.000 0.243 480 V C 2.210 178.270 176.094 -0.056 0.000 1.039 480 V CA 1.688 63.878 62.300 -0.183 0.000 1.016 480 V CB -0.590 31.025 31.823 -0.348 0.000 0.650 480 V HN 0.205 nan 8.190 nan 0.000 0.449 481 F N 1.511 121.504 119.950 0.072 0.000 2.333 481 F HA -0.131 4.397 4.527 0.001 0.000 0.300 481 F C 2.707 178.574 175.800 0.110 0.000 1.083 481 F CA 1.192 59.273 58.000 0.136 0.000 1.395 481 F CB -1.324 37.764 39.000 0.146 0.000 1.056 481 F HN 0.312 nan 8.300 nan 0.000 0.529 482 S N -0.154 115.674 115.700 0.213 0.000 2.474 482 S HA 0.009 4.479 4.470 0.001 0.000 0.235 482 S C 2.005 176.691 174.600 0.143 0.000 0.997 482 S CA 0.615 58.905 58.200 0.149 0.000 0.949 482 S CB -0.582 62.668 63.200 0.084 0.000 0.766 482 S HN 0.214 nan 8.310 nan 0.000 0.517 483 A N 1.175 124.073 122.820 0.130 0.000 2.218 483 A HA 0.426 4.746 4.320 0.001 0.000 0.209 483 A C 1.283 178.947 177.584 0.133 0.000 1.168 483 A CA -0.039 52.058 52.037 0.101 0.000 0.804 483 A CB -0.511 18.522 19.000 0.055 0.000 0.834 483 A HN 0.465 nan 8.150 nan 0.000 0.482 484 S N -0.425 115.407 115.700 0.221 0.000 2.572 484 S HA 0.154 4.624 4.470 0.001 0.000 0.262 484 S C 0.801 175.608 174.600 0.344 0.000 1.375 484 S CA 0.765 59.145 58.200 0.301 0.000 0.996 484 S CB 0.757 64.285 63.200 0.547 0.000 0.892 484 S HN 0.608 nan 8.310 nan 0.000 0.562 485 E N -0.472 119.923 120.200 0.325 0.000 2.714 485 E HA 0.081 4.432 4.350 0.001 0.000 0.240 485 E C -0.683 175.819 176.600 -0.163 0.000 1.102 485 E CA -0.094 56.347 56.400 0.069 0.000 1.758 485 E CB 0.214 29.916 29.700 0.003 0.000 2.849 485 E HN 0.391 nan 8.360 nan 0.000 1.071 486 K N 1.789 122.209 120.400 0.032 0.000 2.262 486 K HA 0.309 4.630 4.320 0.001 0.000 0.288 486 K C -1.139 175.586 176.600 0.209 0.000 1.090 486 K CA 0.077 56.361 56.287 -0.005 0.000 0.918 486 K CB -0.102 32.417 32.500 0.031 0.000 1.139 486 K HN 0.035 nan 8.250 nan 0.000 0.462 487 F N 0.251 120.180 119.950 -0.034 0.000 2.725 487 F HA 0.321 4.848 4.527 0.001 0.000 0.311 487 F C -3.005 172.614 175.800 -0.301 0.000 1.121 487 F CA -2.647 55.196 58.000 -0.261 0.000 0.978 487 F CB 0.263 39.230 39.000 -0.056 0.000 1.274 487 F HN 0.205 nan 8.300 nan 0.000 0.440 488 P HA 0.373 nan 4.420 nan 0.000 0.268 488 P C -0.590 176.747 177.300 0.061 0.000 1.205 488 P CA 0.172 63.193 63.100 -0.131 0.000 0.771 488 P CB 1.569 33.164 31.700 -0.175 0.000 0.858 489 I N 1.704 122.280 120.570 0.009 0.000 2.822 489 I HA 0.412 4.583 4.170 0.001 0.000 0.312 489 I C 0.119 176.247 176.117 0.017 0.000 1.011 489 I CA -0.706 60.628 61.300 0.057 0.000 1.105 489 I CB 1.772 39.775 38.000 0.006 0.000 1.291 489 I HN 0.275 nan 8.210 nan 0.000 0.474 490 Q N 3.623 123.433 119.800 0.016 0.000 2.643 490 Q HA 0.194 4.534 4.340 0.001 0.000 0.225 490 Q C -1.206 174.788 176.000 -0.011 0.000 0.786 490 Q CA -0.372 55.429 55.803 -0.003 0.000 0.953 490 Q CB 1.024 29.760 28.738 -0.003 0.000 1.517 490 Q HN 0.597 nan 8.270 nan 0.000 0.457 491 E N 2.487 122.680 120.200 -0.012 0.000 2.383 491 E HA 0.320 4.670 4.350 0.001 0.000 0.264 491 E C -0.723 175.865 176.600 -0.019 0.000 1.050 491 E CA -0.080 56.310 56.400 -0.017 0.000 0.896 491 E CB 0.402 30.093 29.700 -0.015 0.000 0.982 491 E HN 0.723 nan 8.360 nan 0.000 0.424 492 N N 2.896 121.582 118.700 -0.024 0.000 2.527 492 N HA -0.221 4.519 4.740 0.001 0.000 0.293 492 N C -1.530 173.969 175.510 -0.019 0.000 1.283 492 N CA 0.747 53.783 53.050 -0.022 0.000 0.702 492 N CB -0.534 37.944 38.487 -0.015 0.000 0.937 492 N HN 0.441 nan 8.380 nan 0.000 0.536 493 Q N 1.354 121.140 119.800 -0.025 0.000 2.307 493 Q HA 0.463 4.804 4.340 0.001 0.000 0.262 493 Q C -2.287 173.708 176.000 -0.008 0.000 0.961 493 Q CA -1.904 53.888 55.803 -0.018 0.000 0.882 493 Q CB 1.311 30.030 28.738 -0.032 0.000 1.264 493 Q HN 0.266 nan 8.270 nan 0.000 0.446 494 P HA -0.157 nan 4.420 nan 0.000 0.264 494 P C 0.338 177.649 177.300 0.017 0.000 1.173 494 P CA -0.008 63.096 63.100 0.008 0.000 0.761 494 P CB 0.530 32.236 31.700 0.009 0.000 0.794 495 L N 7.073 128.308 121.223 0.020 0.000 2.083 495 L HA -0.032 4.308 4.340 0.001 0.000 0.209 495 L C -0.994 175.896 176.870 0.035 0.000 1.083 495 L CA 2.138 56.997 54.840 0.031 0.000 0.752 495 L CB -1.961 40.114 42.059 0.026 0.000 0.899 495 L HN 0.369 nan 8.230 nan 0.000 0.433 496 P HA -0.150 nan 4.420 nan 0.000 0.215 496 P C 1.322 178.644 177.300 0.036 0.000 1.157 496 P CA 1.389 64.505 63.100 0.026 0.000 0.868 496 P CB 0.093 31.805 31.700 0.019 0.000 0.788 497 E N -0.658 119.563 120.200 0.036 0.000 2.058 497 E HA -0.212 4.138 4.350 0.001 0.000 0.194 497 E C 2.222 178.866 176.600 0.073 0.000 0.997 497 E CA 1.217 57.645 56.400 0.047 0.000 0.801 497 E CB -0.867 28.851 29.700 0.031 0.000 0.746 497 E HN 0.243 nan 8.360 nan 0.000 0.450 498 Q N 0.051 119.893 119.800 0.070 0.000 2.045 498 Q HA -0.153 4.187 4.340 0.001 0.000 0.206 498 Q C 2.492 178.556 176.000 0.107 0.000 0.991 498 Q CA 1.255 57.123 55.803 0.109 0.000 0.851 498 Q CB -0.576 28.241 28.738 0.132 0.000 0.911 498 Q HN 0.354 nan 8.270 nan 0.000 0.418 499 L N -0.269 120.996 121.223 0.071 0.000 2.083 499 L HA -0.209 4.132 4.340 0.001 0.000 0.209 499 L C 2.515 179.407 176.870 0.036 0.000 1.083 499 L CA 0.886 55.751 54.840 0.042 0.000 0.752 499 L CB -0.372 41.704 42.059 0.028 0.000 0.899 499 L HN 0.217 nan 8.230 nan 0.000 0.433 500 M N -0.620 119.012 119.600 0.053 0.000 2.086 500 M HA -0.250 4.230 4.480 0.001 0.000 0.261 500 M C 2.088 178.411 176.300 0.039 0.000 1.067 500 M CA 1.882 57.203 55.300 0.036 0.000 1.116 500 M CB -0.545 32.082 32.600 0.045 0.000 1.348 500 M HN 0.168 nan 8.290 nan 0.000 0.407 501 F N 0.060 119.964 119.950 -0.076 0.000 2.069 501 F HA -0.220 4.307 4.527 0.001 0.000 0.298 501 F C 1.754 177.449 175.800 -0.175 0.000 1.113 501 F CA 1.845 59.777 58.000 -0.112 0.000 1.214 501 F CB -0.509 38.431 39.000 -0.101 0.000 0.978 501 F HN 0.100 nan 8.300 nan 0.000 0.474 502 L N -0.497 120.755 121.223 0.049 0.000 2.127 502 L HA -0.240 4.101 4.340 0.001 0.000 0.211 502 L C 2.484 179.250 176.870 -0.174 0.000 1.089 502 L CA 1.341 56.099 54.840 -0.138 0.000 0.757 502 L CB -0.873 41.099 42.059 -0.145 0.000 0.899 502 L HN 0.154 nan 8.230 nan 0.000 0.434 503 S N -0.229 115.399 115.700 -0.120 0.000 2.355 503 S HA -0.176 4.295 4.470 0.001 0.000 0.222 503 S C 1.831 176.343 174.600 -0.147 0.000 1.031 503 S CA 1.408 59.545 58.200 -0.105 0.000 0.993 503 S CB -0.427 62.735 63.200 -0.063 0.000 0.859 503 S HN 0.509 nan 8.310 nan 0.000 0.453 504 N N 1.654 120.238 118.700 -0.194 0.000 2.069 504 N HA -0.142 4.599 4.740 0.001 0.000 0.191 504 N C 1.897 177.238 175.510 -0.281 0.000 1.031 504 N CA 1.245 54.161 53.050 -0.224 0.000 0.852 504 N CB -0.446 37.885 38.487 -0.261 0.000 1.018 504 N HN 0.295 nan 8.380 nan 0.000 0.423 505 L N 2.027 122.992 121.223 -0.429 0.000 2.127 505 L HA -0.078 4.263 4.340 0.001 0.000 0.211 505 L C 2.206 178.942 176.870 -0.223 0.000 1.089 505 L CA 1.698 56.295 54.840 -0.406 0.000 0.757 505 L CB -0.821 40.915 42.059 -0.538 0.000 0.899 505 L HN 0.136 nan 8.230 nan 0.000 0.434 506 E N 0.152 120.245 120.200 -0.178 0.000 2.268 506 E HA -0.160 4.191 4.350 0.001 0.000 0.195 506 E C 1.617 178.165 176.600 -0.086 0.000 0.995 506 E CA 0.850 57.183 56.400 -0.111 0.000 0.836 506 E CB 0.100 29.746 29.700 -0.090 0.000 0.763 506 E HN 0.567 nan 8.360 nan 0.000 0.491 507 K N 0.090 120.431 120.400 -0.099 0.000 2.372 507 K HA 0.097 4.418 4.320 0.001 0.000 0.200 507 K C 0.645 177.204 176.600 -0.068 0.000 1.022 507 K CA -0.238 56.006 56.287 -0.072 0.000 1.125 507 K CB 0.662 33.120 32.500 -0.070 0.000 0.855 507 K HN -0.034 nan 8.250 nan 0.000 0.524 508 Q N 1.053 120.801 119.800 -0.086 0.000 2.414 508 Q HA 0.080 4.421 4.340 0.001 0.000 0.206 508 Q C 0.458 176.445 176.000 -0.021 0.000 1.058 508 Q CA 0.372 56.134 55.803 -0.068 0.000 1.025 508 Q CB 0.724 29.403 28.738 -0.098 0.000 1.196 508 Q HN 0.205 nan 8.270 nan 0.000 0.586 509 T N -2.769 111.791 114.554 0.009 0.000 2.928 509 T HA 0.319 4.670 4.350 0.001 0.000 0.284 509 T C -2.002 172.762 174.700 0.106 0.000 1.008 509 T CA -1.837 60.299 62.100 0.060 0.000 1.057 509 T CB 1.202 70.115 68.868 0.075 0.000 1.018 509 T HN 0.169 nan 8.240 nan 0.000 0.493 510 P HA -0.307 nan 4.420 nan 0.000 0.233 510 P C 1.106 178.505 177.300 0.165 0.000 0.771 510 P CA 1.451 64.656 63.100 0.174 0.000 1.081 510 P CB -0.254 31.611 31.700 0.276 0.000 0.741 511 F N -0.358 119.662 119.950 0.117 0.000 2.087 511 F HA -0.293 4.234 4.527 0.001 0.000 0.299 511 F C 2.143 177.990 175.800 0.077 0.000 1.100 511 F CA 2.305 60.338 58.000 0.056 0.000 1.226 511 F CB -0.993 38.241 39.000 0.389 0.000 0.983 511 F HN -0.067 nan 8.300 nan 0.000 0.479 512 A N -0.337 122.565 122.820 0.136 0.000 2.015 512 A HA -0.178 4.142 4.320 0.001 0.000 0.219 512 A C 2.253 179.776 177.584 -0.101 0.000 1.163 512 A CA 1.570 53.594 52.037 -0.021 0.000 0.646 512 A CB -0.766 18.261 19.000 0.044 0.000 0.806 512 A HN 0.522 nan 8.150 nan 0.000 0.448 513 K N -0.200 120.159 120.400 -0.067 0.000 2.103 513 K HA -0.005 4.315 4.320 0.001 0.000 0.204 513 K C 2.109 178.658 176.600 -0.085 0.000 1.052 513 K CA 1.082 57.321 56.287 -0.080 0.000 0.945 513 K CB -0.293 32.180 32.500 -0.046 0.000 0.722 513 K HN 0.336 nan 8.250 nan 0.000 0.443 514 A N 0.744 123.497 122.820 -0.112 0.000 1.855 514 A HA -0.084 4.237 4.320 0.001 0.000 0.215 514 A C 2.229 179.748 177.584 -0.109 0.000 1.191 514 A CA 1.474 53.441 52.037 -0.116 0.000 0.613 514 A CB -0.731 18.175 19.000 -0.157 0.000 0.829 514 A HN 0.148 nan 8.150 nan 0.000 0.442 515 V N 0.148 119.930 119.914 -0.220 0.000 2.282 515 V HA -0.243 3.877 4.120 0.001 0.000 0.249 515 V C 2.803 178.884 176.094 -0.023 0.000 1.057 515 V CA 2.137 64.395 62.300 -0.071 0.000 1.032 515 V CB -1.511 30.172 31.823 -0.233 0.000 0.645 515 V HN 0.633 nan 8.190 nan 0.000 0.447 516 G N -1.036 107.728 108.800 -0.061 0.000 2.453 516 G HA2 -0.338 3.623 3.960 0.001 0.000 0.215 516 G HA3 -0.338 3.623 3.960 0.001 0.000 0.215 516 G C 1.935 176.896 174.900 0.102 0.000 1.201 516 G CA 1.340 46.445 45.100 0.009 0.000 0.784 516 G HN 0.524 nan 8.290 nan 0.000 0.545 517 S N 0.547 116.283 115.700 0.061 0.000 2.370 517 S HA -0.152 4.319 4.470 0.001 0.000 0.226 517 S C 2.606 177.283 174.600 0.128 0.000 1.033 517 S CA 2.142 60.404 58.200 0.103 0.000 1.011 517 S CB -0.499 62.727 63.200 0.045 0.000 0.852 517 S HN 0.298 nan 8.310 nan 0.000 0.457 518 S N 1.238 117.006 115.700 0.114 0.000 2.399 518 S HA 0.029 4.499 4.470 0.001 0.000 0.231 518 S C 1.706 176.383 174.600 0.129 0.000 1.022 518 S CA 1.100 59.410 58.200 0.183 0.000 0.983 518 S CB -0.313 63.110 63.200 0.372 0.000 0.803 518 S HN 0.472 nan 8.310 nan 0.000 0.480 519 I N 0.170 120.725 120.570 -0.024 0.000 2.617 519 I HA -0.026 4.144 4.170 0.001 0.000 0.256 519 I C 1.951 177.998 176.117 -0.116 0.000 1.167 519 I CA 0.873 62.035 61.300 -0.229 0.000 1.469 519 I CB -1.088 36.675 38.000 -0.395 0.000 1.098 519 I HN 0.272 nan 8.210 nan 0.000 0.436 520 Y N 2.468 122.696 120.300 -0.120 0.000 2.274 520 Y HA -0.210 4.341 4.550 0.001 0.000 0.290 520 Y C 2.371 178.198 175.900 -0.122 0.000 1.145 520 Y CA 1.393 59.406 58.100 -0.145 0.000 1.203 520 Y CB -0.033 38.414 38.460 -0.021 0.000 0.984 520 Y HN 0.007 nan 8.280 nan 0.000 0.533 521 K N 0.296 120.664 120.400 -0.055 0.000 2.032 521 K HA -0.174 4.147 4.320 0.001 0.000 0.209 521 K C 2.172 178.669 176.600 -0.170 0.000 1.048 521 K CA 1.588 57.816 56.287 -0.098 0.000 0.927 521 K CB -1.030 31.466 32.500 -0.007 0.000 0.712 521 K HN 0.400 nan 8.250 nan 0.000 0.441 522 L N 0.754 121.869 121.223 -0.180 0.000 2.141 522 L HA -0.144 4.196 4.340 0.001 0.000 0.209 522 L C 2.398 179.087 176.870 -0.303 0.000 1.094 522 L CA 0.576 55.269 54.840 -0.245 0.000 0.763 522 L CB -0.523 41.309 42.059 -0.377 0.000 0.908 522 L HN -0.098 nan 8.230 nan 0.000 0.437 523 V N 0.001 119.692 119.914 -0.372 0.000 2.221 523 V HA -0.278 3.842 4.120 0.001 0.000 0.242 523 V C 2.751 178.615 176.094 -0.383 0.000 1.041 523 V CA 2.497 64.557 62.300 -0.401 0.000 0.995 523 V CB -1.038 30.460 31.823 -0.542 0.000 0.635 523 V HN 0.632 nan 8.190 nan 0.000 0.448 524 T N -1.424 112.801 114.554 -0.548 0.000 2.867 524 T HA -0.054 4.297 4.350 0.001 0.000 0.268 524 T C 1.829 176.401 174.700 -0.213 0.000 1.057 524 T CA 1.576 63.439 62.100 -0.395 0.000 1.136 524 T CB -0.586 68.008 68.868 -0.457 0.000 0.874 524 T HN 0.499 nan 8.240 nan 0.000 0.466 525 G N 1.382 110.073 108.800 -0.182 0.000 2.408 525 G HA2 0.083 4.044 3.960 0.001 0.000 0.213 525 G HA3 0.083 4.044 3.960 0.001 0.000 0.213 525 G C 1.444 176.322 174.900 -0.038 0.000 1.177 525 G CA -0.033 45.013 45.100 -0.090 0.000 0.802 525 G HN 0.543 nan 8.290 nan 0.000 0.533 526 K N -0.081 120.308 120.400 -0.017 0.000 2.414 526 K HA 0.253 4.573 4.320 0.001 0.000 0.204 526 K C 0.243 176.913 176.600 0.116 0.000 1.026 526 K CA -0.163 56.178 56.287 0.089 0.000 1.108 526 K CB 0.318 32.959 32.500 0.236 0.000 0.855 526 K HN 0.290 nan 8.250 nan 0.000 0.517 527 N N 1.400 120.105 118.700 0.008 0.000 2.776 527 N HA -0.167 4.573 4.740 0.001 0.000 0.250 527 N C -0.508 175.032 175.510 0.050 0.000 1.112 527 N CA -0.041 53.011 53.050 0.005 0.000 0.733 527 N CB -1.007 37.495 38.487 0.024 0.000 1.097 527 N HN 0.253 nan 8.380 nan 0.000 0.558 528 L N 1.193 122.413 121.223 -0.005 0.000 2.540 528 L HA 0.101 4.442 4.340 0.001 0.000 0.276 528 L C 0.805 177.643 176.870 -0.055 0.000 1.212 528 L CA 0.168 54.979 54.840 -0.049 0.000 0.893 528 L CB 0.693 42.440 42.059 -0.521 0.000 1.138 528 L HN 0.137 nan 8.230 nan 0.000 0.491 529 S N 3.687 119.407 115.700 0.032 0.000 2.558 529 S HA -0.053 4.417 4.470 0.001 0.000 0.293 529 S C 0.931 175.506 174.600 -0.041 0.000 1.292 529 S CA -0.424 57.783 58.200 0.012 0.000 1.063 529 S CB 0.637 63.874 63.200 0.063 0.000 0.831 529 S HN 0.703 nan 8.310 nan 0.000 0.499 530 L N 4.073 125.249 121.223 -0.079 0.000 2.362 530 L HA 0.064 4.405 4.340 0.001 0.000 0.219 530 L C 1.691 178.517 176.870 -0.073 0.000 1.134 530 L CA 1.777 56.526 54.840 -0.151 0.000 0.807 530 L CB -0.499 41.484 42.059 -0.128 0.000 0.927 530 L HN 0.729 nan 8.230 nan 0.000 0.447 531 D N -1.542 118.861 120.400 0.004 0.000 2.240 531 D HA -0.132 4.508 4.640 0.001 0.000 0.206 531 D C 1.817 178.150 176.300 0.056 0.000 0.963 531 D CA 0.741 54.766 54.000 0.041 0.000 0.863 531 D CB 0.055 40.889 40.800 0.055 0.000 0.973 531 D HN 0.362 nan 8.370 nan 0.000 0.501 532 F N 2.061 121.965 119.950 -0.076 0.000 2.293 532 F HA 0.006 4.533 4.527 0.001 0.000 0.300 532 F C 2.066 177.765 175.800 -0.167 0.000 1.086 532 F CA 0.801 58.741 58.000 -0.100 0.000 1.375 532 F CB 0.014 38.950 39.000 -0.105 0.000 1.045 532 F HN -0.125 nan 8.300 nan 0.000 0.516 533 A N -0.945 121.731 122.820 -0.240 0.000 1.930 533 A HA -0.056 4.264 4.320 0.001 0.000 0.215 533 A C 2.330 179.851 177.584 -0.105 0.000 1.176 533 A CA 1.450 53.300 52.037 -0.311 0.000 0.632 533 A CB -1.026 17.801 19.000 -0.289 0.000 0.819 533 A HN 0.320 nan 8.150 nan 0.000 0.445 534 S N -0.244 115.475 115.700 0.032 0.000 2.419 534 S HA -0.172 4.298 4.470 0.001 0.000 0.233 534 S C 2.015 176.594 174.600 -0.036 0.000 1.016 534 S CA 1.484 59.755 58.200 0.118 0.000 0.974 534 S CB -0.198 63.085 63.200 0.139 0.000 0.786 534 S HN 0.694 nan 8.310 nan 0.000 0.492 535 Q N 0.518 120.238 119.800 -0.134 0.000 1.994 535 Q HA -0.007 4.334 4.340 0.001 0.000 0.198 535 Q C 2.087 177.976 176.000 -0.186 0.000 0.976 535 Q CA 1.098 56.808 55.803 -0.155 0.000 0.828 535 Q CB -0.210 28.407 28.738 -0.201 0.000 0.894 535 Q HN 0.376 nan 8.270 nan 0.000 0.432 536 I N 0.918 121.288 120.570 -0.334 0.000 2.145 536 I HA -0.280 3.890 4.170 0.001 0.000 0.244 536 I C 2.347 178.385 176.117 -0.132 0.000 1.075 536 I CA 1.159 62.295 61.300 -0.273 0.000 1.332 536 I CB -1.396 36.327 38.000 -0.461 0.000 1.033 536 I HN 0.313 nan 8.210 nan 0.000 0.410 537 L N 1.156 122.308 121.223 -0.119 0.000 2.012 537 L HA -0.220 4.121 4.340 0.001 0.000 0.210 537 L C 2.596 179.423 176.870 -0.071 0.000 1.073 537 L CA 2.094 56.883 54.840 -0.085 0.000 0.748 537 L CB -0.965 41.038 42.059 -0.093 0.000 0.891 537 L HN 0.223 nan 8.230 nan 0.000 0.431 538 K N -0.485 119.873 120.400 -0.070 0.000 2.001 538 K HA -0.259 4.062 4.320 0.001 0.000 0.208 538 K C 2.160 178.736 176.600 -0.040 0.000 1.048 538 K CA 1.716 57.969 56.287 -0.058 0.000 0.932 538 K CB -0.344 32.125 32.500 -0.052 0.000 0.715 538 K HN 0.537 nan 8.250 nan 0.000 0.437 539 E N 0.094 120.275 120.200 -0.031 0.000 2.065 539 E HA -0.280 4.071 4.350 0.001 0.000 0.201 539 E C 1.775 178.381 176.600 0.009 0.000 1.016 539 E CA 1.595 57.991 56.400 -0.007 0.000 0.818 539 E CB -0.258 29.451 29.700 0.016 0.000 0.749 539 E HN 0.454 nan 8.360 nan 0.000 0.453 540 A N 0.380 123.238 122.820 0.062 0.000 1.940 540 A HA -0.212 4.108 4.320 0.001 0.000 0.219 540 A C 2.343 179.968 177.584 0.069 0.000 1.176 540 A CA 1.980 54.125 52.037 0.181 0.000 0.631 540 A CB -0.876 18.261 19.000 0.228 0.000 0.814 540 A HN 0.365 nan 8.150 nan 0.000 0.446 541 S N -0.815 114.885 115.700 0.001 0.000 2.419 541 S HA -0.072 4.399 4.470 0.001 0.000 0.233 541 S C 1.799 176.329 174.600 -0.117 0.000 1.016 541 S CA 1.205 59.377 58.200 -0.047 0.000 0.974 541 S CB -0.553 62.616 63.200 -0.051 0.000 0.786 541 S HN 0.504 nan 8.310 nan 0.000 0.492 542 I N 1.087 121.583 120.570 -0.123 0.000 2.193 542 I HA -0.131 4.040 4.170 0.001 0.000 0.240 542 I C 2.058 178.019 176.117 -0.260 0.000 1.084 542 I CA 0.962 62.175 61.300 -0.146 0.000 1.365 542 I CB -0.386 37.556 38.000 -0.098 0.000 1.064 542 I HN 0.279 nan 8.210 nan 0.000 0.410 543 L N 0.307 121.312 121.223 -0.363 0.000 2.129 543 L HA -0.184 4.157 4.340 0.001 0.000 0.212 543 L C 1.561 177.749 176.870 -1.137 0.000 1.087 543 L CA 1.049 55.484 54.840 -0.674 0.000 0.757 543 L CB -0.690 40.906 42.059 -0.773 0.000 0.896 543 L HN 0.388 nan 8.230 nan 0.000 0.434 544 E N 0.000 119.609 120.200 -0.985 0.000 2.725 544 E HA 0.000 4.351 4.350 0.001 0.000 0.291 544 E CA 0.000 55.845 56.400 -0.924 0.000 0.976 544 E CB 0.000 29.378 29.700 -0.536 0.000 0.812 544 E HN 0.000 nan 8.360 nan 0.000 0.440