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_B 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 0.000 175.535 175.510 0.042 0.000 1.280 436 N CA 0.000 53.008 53.050 -0.069 0.000 0.885 436 N CB 0.000 38.395 38.487 -0.153 0.000 1.341 437 D N 1.174 121.552 120.400 -0.038 0.000 2.249 437 D HA -0.023 4.616 4.640 -0.001 0.000 0.205 437 D C 1.847 178.060 176.300 -0.145 0.000 0.962 437 D CA 0.262 54.260 54.000 -0.004 0.000 0.860 437 D CB 0.255 41.039 40.800 -0.027 0.000 0.955 437 D HN 0.258 nan 8.370 nan 0.000 0.505 438 L N 0.492 121.531 121.223 -0.306 0.000 1.994 438 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 438 L C 2.039 178.555 176.870 -0.590 0.000 1.071 438 L CA 1.597 56.096 54.840 -0.567 0.000 0.745 438 L CB -1.235 40.393 42.059 -0.718 0.000 0.892 438 L HN 0.074 nan 8.230 nan 0.000 0.431 439 Y N 0.243 120.182 120.300 -0.602 0.000 2.274 439 Y HA -0.156 4.393 4.550 -0.001 0.000 0.290 439 Y C 2.767 178.606 175.900 -0.102 0.000 1.145 439 Y CA 0.561 58.373 58.100 -0.480 0.000 1.203 439 Y CB -0.668 37.196 38.460 -0.994 0.000 0.984 439 Y HN 0.215 nan 8.280 nan 0.000 0.533 440 I N -0.164 120.444 120.570 0.063 0.000 2.252 440 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 440 I C 1.923 178.071 176.117 0.052 0.000 1.102 440 I CA 1.040 62.416 61.300 0.128 0.000 1.385 440 I CB -0.275 37.764 38.000 0.066 0.000 1.064 440 I HN 0.179 nan 8.210 nan 0.000 0.414 441 N N 0.283 118.972 118.700 -0.018 0.000 2.084 441 N HA -0.205 4.534 4.740 -0.001 0.000 0.190 441 N C 1.577 177.153 175.510 0.110 0.000 1.030 441 N CA 1.302 54.354 53.050 0.003 0.000 0.849 441 N CB -0.450 38.000 38.487 -0.062 0.000 1.012 441 N HN 0.356 nan 8.380 nan 0.000 0.423 442 W N 1.702 122.907 121.300 -0.159 0.000 2.321 442 W HA -0.060 4.599 4.660 -0.001 0.000 0.306 442 W C 2.224 178.743 176.519 -0.001 0.000 1.217 442 W CA 0.216 57.379 57.345 -0.303 0.000 1.257 442 W CB -1.237 27.593 29.460 -1.050 0.000 1.145 442 W HN 0.105 nan 8.180 nan 0.000 0.509 443 L N 1.480 122.947 121.223 0.407 0.000 2.046 443 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 443 L C 2.039 178.846 176.870 -0.105 0.000 1.077 443 L CA 2.084 57.112 54.840 0.314 0.000 0.747 443 L CB -0.937 41.224 42.059 0.170 0.000 0.896 443 L HN -0.122 nan 8.230 nan 0.000 0.432 444 K N -0.912 119.365 120.400 -0.206 0.000 2.288 444 K HA -0.001 4.319 4.320 -0.001 0.000 0.201 444 K C 1.902 178.607 176.600 0.175 0.000 1.048 444 K CA 1.112 57.273 56.287 -0.209 0.000 0.956 444 K CB -0.109 32.365 32.500 -0.042 0.000 0.746 444 K HN 0.322 nan 8.250 nan 0.000 0.461 445 S N 1.103 116.904 115.700 0.168 0.000 2.436 445 S HA 0.048 4.517 4.470 -0.001 0.000 0.228 445 S C 0.731 175.460 174.600 0.214 0.000 1.014 445 S CA 0.235 58.545 58.200 0.185 0.000 0.950 445 S CB -0.108 63.185 63.200 0.154 0.000 0.784 445 S HN 0.180 nan 8.310 nan 0.000 0.504 446 L N 2.729 124.115 121.223 0.272 0.000 2.525 446 L HA 0.018 4.358 4.340 -0.001 0.000 0.278 446 L C 1.745 178.807 176.870 0.320 0.000 1.218 446 L CA -0.355 54.666 54.840 0.302 0.000 0.878 446 L CB 0.374 42.675 42.059 0.403 0.000 1.127 446 L HN 0.289 nan 8.230 nan 0.000 0.492 447 S N 2.933 118.775 115.700 0.236 0.000 2.383 447 S HA -0.223 4.246 4.470 -0.001 0.000 0.227 447 S C 1.690 176.455 174.600 0.275 0.000 1.026 447 S CA 0.637 58.965 58.200 0.212 0.000 0.981 447 S CB -0.429 62.862 63.200 0.152 0.000 0.818 447 S HN 0.675 nan 8.310 nan 0.000 0.472 448 F N 2.061 122.104 119.950 0.156 0.000 2.134 448 F HA 0.031 4.557 4.527 -0.001 0.000 0.299 448 F C 1.851 177.821 175.800 0.284 0.000 1.097 448 F CA 0.762 58.884 58.000 0.204 0.000 1.264 448 F CB -0.764 38.281 39.000 0.075 0.000 1.001 448 F HN 0.261 nan 8.300 nan 0.000 0.479 449 F N 1.341 121.376 119.950 0.142 0.000 2.134 449 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 449 F C 2.364 178.172 175.800 0.013 0.000 1.097 449 F CA 1.940 59.985 58.000 0.075 0.000 1.264 449 F CB -0.749 38.376 39.000 0.208 0.000 1.001 449 F HN 0.059 nan 8.300 nan 0.000 0.479 450 Q N -0.766 119.066 119.800 0.054 0.000 2.291 450 Q HA -0.131 4.208 4.340 -0.001 0.000 0.205 450 Q C 1.966 177.908 176.000 -0.097 0.000 0.970 450 Q CA 1.812 57.591 55.803 -0.040 0.000 0.876 450 Q CB -0.389 28.411 28.738 0.104 0.000 0.935 450 Q HN 0.563 nan 8.270 nan 0.000 0.455 451 T N -2.855 111.657 114.554 -0.070 0.000 3.081 451 T HA 0.048 4.397 4.350 -0.001 0.000 0.255 451 T C 0.355 174.976 174.700 -0.132 0.000 1.113 451 T CA 0.069 62.138 62.100 -0.052 0.000 1.082 451 T CB 0.029 68.931 68.868 0.057 0.000 0.939 451 T HN 0.007 nan 8.240 nan 0.000 0.506 452 N N 2.116 120.661 118.700 -0.258 0.000 2.707 452 N HA 0.342 5.082 4.740 -0.001 0.000 0.235 452 N C 1.089 176.421 175.510 -0.297 0.000 1.028 452 N CA -0.101 52.791 53.050 -0.264 0.000 0.906 452 N CB 1.497 39.777 38.487 -0.345 0.000 1.131 452 N HN 0.288 nan 8.380 nan 0.000 0.509 453 S N 0.219 115.793 115.700 -0.210 0.000 2.420 453 S HA -0.262 4.208 4.470 -0.001 0.000 0.237 453 S C 1.939 176.437 174.600 -0.170 0.000 1.023 453 S CA 1.471 59.553 58.200 -0.195 0.000 0.991 453 S CB -0.416 62.715 63.200 -0.115 0.000 0.792 453 S HN 0.518 nan 8.310 nan 0.000 0.488 454 S N 0.823 116.445 115.700 -0.130 0.000 2.399 454 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 454 S C 1.981 176.540 174.600 -0.069 0.000 1.022 454 S CA 0.969 59.124 58.200 -0.074 0.000 0.983 454 S CB -1.416 61.760 63.200 -0.040 0.000 0.803 454 S HN 0.678 nan 8.310 nan 0.000 0.480 455 C N 1.881 121.098 119.300 -0.138 0.000 2.440 455 C HA 0.255 4.714 4.460 -0.001 0.000 0.278 455 C C 3.296 178.268 174.990 -0.030 0.000 1.295 455 C CA 0.438 59.417 59.018 -0.066 0.000 1.738 455 C CB -1.688 25.981 27.740 -0.119 0.000 1.987 455 C HN 0.774 nan 8.230 nan 0.000 0.492 456 A N 0.787 123.429 122.820 -0.297 0.000 1.855 456 A HA -0.178 4.141 4.320 -0.001 0.000 0.215 456 A C 1.984 179.595 177.584 0.045 0.000 1.191 456 A CA 1.475 53.461 52.037 -0.085 0.000 0.613 456 A CB -0.677 18.200 19.000 -0.205 0.000 0.829 456 A HN 0.667 nan 8.150 nan 0.000 0.442 457 E N -0.197 119.996 120.200 -0.011 0.000 2.273 457 E HA -0.174 4.176 4.350 -0.001 0.000 0.198 457 E C 2.110 178.731 176.600 0.036 0.000 1.002 457 E CA 0.858 57.266 56.400 0.013 0.000 0.828 457 E CB -0.253 29.445 29.700 -0.004 0.000 0.747 457 E HN 0.645 nan 8.360 nan 0.000 0.491 458 A N 1.005 123.854 122.820 0.048 0.000 1.861 458 A HA -0.085 4.234 4.320 -0.001 0.000 0.212 458 A C 2.106 179.728 177.584 0.063 0.000 1.199 458 A CA 0.579 52.649 52.037 0.055 0.000 0.613 458 A CB -0.496 18.537 19.000 0.056 0.000 0.846 458 A HN 0.218 nan 8.150 nan 0.000 0.446 459 L N 0.320 121.611 121.223 0.114 0.000 2.079 459 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 459 L C 2.311 179.213 176.870 0.053 0.000 1.081 459 L CA 1.890 56.777 54.840 0.078 0.000 0.752 459 L CB -0.544 41.608 42.059 0.155 0.000 0.896 459 L HN 0.151 nan 8.230 nan 0.000 0.433 460 V N -0.404 119.558 119.914 0.080 0.000 2.343 460 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 460 V C 2.382 178.489 176.094 0.021 0.000 1.051 460 V CA 2.032 64.365 62.300 0.055 0.000 1.036 460 V CB -0.673 31.185 31.823 0.059 0.000 0.654 460 V HN 0.459 nan 8.190 nan 0.000 0.451 461 K N -0.869 119.546 120.400 0.025 0.000 2.444 461 K HA 0.131 4.450 4.320 -0.001 0.000 0.193 461 K C 1.456 178.063 176.600 0.011 0.000 1.024 461 K CA 0.303 56.600 56.287 0.018 0.000 1.077 461 K CB 0.650 33.178 32.500 0.047 0.000 0.833 461 K HN 0.350 nan 8.250 nan 0.000 0.517 462 V N 0.346 120.262 119.914 0.003 0.000 3.359 462 V HA 0.003 4.122 4.120 -0.001 0.000 0.245 462 V C 1.719 177.789 176.094 -0.041 0.000 1.247 462 V CA 0.138 62.461 62.300 0.038 0.000 1.145 462 V CB 0.190 32.036 31.823 0.038 0.000 0.906 462 V HN 0.224 nan 8.190 nan 0.000 0.464 463 I N 1.310 121.830 120.570 -0.084 0.000 2.315 463 I HA -0.187 3.982 4.170 -0.001 0.000 0.251 463 I C -0.423 175.534 176.117 -0.267 0.000 1.125 463 I CA 1.789 62.995 61.300 -0.158 0.000 1.392 463 I CB -0.426 37.493 38.000 -0.135 0.000 1.065 463 I HN 0.329 nan 8.210 nan 0.000 0.424 464 P HA -0.174 nan 4.420 nan 0.000 0.215 464 P C 1.238 178.462 177.300 -0.126 0.000 1.157 464 P CA 1.527 64.540 63.100 -0.145 0.000 0.868 464 P CB -0.238 31.290 31.700 -0.287 0.000 0.788 465 H N -2.781 116.323 119.070 0.056 0.000 2.521 465 H HA -0.106 4.449 4.556 -0.001 0.000 0.286 465 H C 1.777 177.150 175.328 0.075 0.000 1.034 465 H CA 0.929 57.012 56.048 0.059 0.000 1.278 465 H CB -0.854 28.938 29.762 0.051 0.000 1.386 465 H HN 0.285 nan 8.280 nan 0.000 0.567 466 Y N 1.170 121.466 120.300 -0.007 0.000 2.365 466 Y HA -0.077 4.472 4.550 -0.001 0.000 0.293 466 Y C 2.252 178.148 175.900 -0.006 0.000 1.119 466 Y CA 0.892 58.973 58.100 -0.031 0.000 1.203 466 Y CB -0.042 38.352 38.460 -0.110 0.000 1.026 466 Y HN 0.106 nan 8.280 nan 0.000 0.549 467 H N -0.208 118.822 119.070 -0.067 0.000 2.363 467 H HA -0.022 4.534 4.556 -0.001 0.000 0.301 467 H C 1.272 176.526 175.328 -0.125 0.000 1.074 467 H CA 1.395 57.352 56.048 -0.151 0.000 1.354 467 H CB -0.341 29.392 29.762 -0.048 0.000 1.397 467 H HN 0.360 nan 8.280 nan 0.000 0.516 468 N N 1.714 120.464 118.700 0.082 0.000 2.571 468 N HA -0.082 4.657 4.740 -0.001 0.000 0.189 468 N C 0.279 175.800 175.510 0.018 0.000 1.154 468 N CA 0.271 53.353 53.050 0.054 0.000 0.907 468 N CB 0.179 38.723 38.487 0.096 0.000 0.977 468 N HN 0.138 nan 8.380 nan 0.000 0.449 469 K N -0.540 119.842 120.400 -0.029 0.000 3.160 469 K HA -0.168 4.151 4.320 -0.001 0.000 0.280 469 K C 0.904 177.518 176.600 0.022 0.000 1.154 469 K CA 0.308 56.573 56.287 -0.037 0.000 0.822 469 K CB -2.097 30.377 32.500 -0.042 0.000 1.239 469 K HN 0.319 nan 8.250 nan 0.000 0.489 470 L N -0.150 121.110 121.223 0.062 0.000 2.131 470 L HA 0.144 4.483 4.340 -0.001 0.000 0.206 470 L C 1.527 178.442 176.870 0.074 0.000 1.087 470 L CA 1.015 55.894 54.840 0.065 0.000 0.767 470 L CB -0.048 42.058 42.059 0.079 0.000 0.917 470 L HN 0.358 nan 8.230 nan 0.000 0.441 471 I N -3.128 117.515 120.570 0.122 0.000 3.002 471 I HA 0.477 4.647 4.170 -0.001 0.000 0.310 471 I C -1.321 174.937 176.117 0.236 0.000 1.087 471 I CA -1.128 60.258 61.300 0.143 0.000 1.017 471 I CB 2.019 40.100 38.000 0.135 0.000 1.226 471 I HN -0.090 nan 8.210 nan 0.000 0.443 472 D N 1.873 122.405 120.400 0.219 0.000 2.487 472 D HA 0.259 4.898 4.640 -0.001 0.000 0.262 472 D C 0.577 177.059 176.300 0.303 0.000 1.130 472 D CA -0.625 53.565 54.000 0.318 0.000 1.038 472 D CB 0.859 41.790 40.800 0.219 0.000 1.142 472 D HN 0.542 nan 8.370 nan 0.000 0.575 473 F N 0.511 120.578 119.950 0.194 0.000 2.126 473 F HA -0.174 4.353 4.527 -0.001 0.000 0.299 473 F C 2.216 177.999 175.800 -0.028 0.000 1.096 473 F CA 1.622 59.608 58.000 -0.023 0.000 1.255 473 F CB -0.472 38.591 39.000 0.104 0.000 0.997 473 F HN 0.298 nan 8.300 nan 0.000 0.479 474 S N -0.086 115.621 115.700 0.012 0.000 2.370 474 S HA -0.280 4.189 4.470 -0.001 0.000 0.226 474 S C 1.863 176.382 174.600 -0.135 0.000 1.033 474 S CA 1.642 59.799 58.200 -0.072 0.000 1.011 474 S CB -0.508 62.716 63.200 0.041 0.000 0.852 474 S HN 0.549 nan 8.310 nan 0.000 0.457 475 Q N 0.321 120.078 119.800 -0.072 0.000 2.119 475 Q HA -0.031 4.309 4.340 -0.001 0.000 0.201 475 Q C 2.320 178.234 176.000 -0.143 0.000 0.972 475 Q CA 1.131 56.896 55.803 -0.063 0.000 0.847 475 Q CB -0.346 28.396 28.738 0.007 0.000 0.903 475 Q HN 0.373 nan 8.270 nan 0.000 0.433 476 V N 1.275 121.042 119.914 -0.244 0.000 2.287 476 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 476 V C 2.205 178.025 176.094 -0.456 0.000 1.053 476 V CA 1.628 63.721 62.300 -0.346 0.000 1.027 476 V CB -0.561 30.945 31.823 -0.528 0.000 0.646 476 V HN 0.357 nan 8.190 nan 0.000 0.447 477 L N -0.441 120.401 121.223 -0.635 0.000 2.046 477 L HA -0.256 4.083 4.340 -0.001 0.000 0.208 477 L C 2.680 179.340 176.870 -0.350 0.000 1.077 477 L CA 2.075 56.518 54.840 -0.661 0.000 0.747 477 L CB -0.621 41.092 42.059 -0.577 0.000 0.896 477 L HN 0.423 nan 8.230 nan 0.000 0.432 478 Q N 0.379 120.081 119.800 -0.164 0.000 2.084 478 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 478 Q C 2.373 178.364 176.000 -0.016 0.000 0.978 478 Q CA 1.467 57.257 55.803 -0.022 0.000 0.844 478 Q CB -0.014 28.719 28.738 -0.009 0.000 0.898 478 Q HN 0.512 nan 8.270 nan 0.000 0.426 479 L N -0.228 120.956 121.223 -0.066 0.000 2.056 479 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 479 L C 2.405 179.258 176.870 -0.029 0.000 1.078 479 L CA 0.680 55.501 54.840 -0.031 0.000 0.749 479 L CB -0.357 41.683 42.059 -0.032 0.000 0.901 479 L HN 0.138 nan 8.230 nan 0.000 0.433 480 V N -0.724 119.116 119.914 -0.124 0.000 2.283 480 V HA -0.234 3.885 4.120 -0.001 0.000 0.243 480 V C 2.198 178.314 176.094 0.037 0.000 1.039 480 V CA 1.647 63.884 62.300 -0.105 0.000 1.016 480 V CB -0.533 31.120 31.823 -0.283 0.000 0.650 480 V HN 0.212 nan 8.190 nan 0.000 0.449 481 F N 1.420 121.433 119.950 0.105 0.000 2.451 481 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 481 F C 2.632 178.521 175.800 0.148 0.000 1.101 481 F CA 0.970 59.073 58.000 0.171 0.000 1.436 481 F CB -1.213 37.886 39.000 0.167 0.000 1.074 481 F HN 0.295 nan 8.300 nan 0.000 0.553 482 S N -0.431 115.419 115.700 0.250 0.000 2.453 482 S HA 0.036 4.505 4.470 -0.001 0.000 0.231 482 S C 2.099 176.796 174.600 0.162 0.000 1.005 482 S CA 0.577 58.885 58.200 0.179 0.000 0.949 482 S CB -0.574 62.691 63.200 0.108 0.000 0.774 482 S HN 0.203 nan 8.310 nan 0.000 0.510 483 A N 2.041 124.951 122.820 0.151 0.000 2.123 483 A HA 0.306 4.626 4.320 -0.001 0.000 0.214 483 A C 1.471 179.129 177.584 0.124 0.000 1.152 483 A CA 0.458 52.560 52.037 0.109 0.000 0.728 483 A CB -0.788 18.255 19.000 0.072 0.000 0.814 483 A HN 0.693 nan 8.150 nan 0.000 0.464 484 S N 0.372 116.198 115.700 0.209 0.000 2.569 484 S HA 0.176 4.645 4.470 -0.001 0.000 0.274 484 S C 0.455 175.200 174.600 0.241 0.000 1.353 484 S CA 0.572 58.910 58.200 0.229 0.000 1.023 484 S CB 0.527 63.991 63.200 0.440 0.000 0.876 484 S HN 0.638 nan 8.310 nan 0.000 0.540 485 E N -0.674 119.612 120.200 0.144 0.000 2.581 485 E HA 0.162 4.512 4.350 -0.001 0.000 0.195 485 E C -0.858 175.545 176.600 -0.329 0.000 0.936 485 E CA -0.488 55.875 56.400 -0.062 0.000 1.387 485 E CB 0.020 29.684 29.700 -0.061 0.000 1.424 485 E HN 0.591 nan 8.360 nan 0.000 0.742 486 K N 1.459 121.753 120.400 -0.178 0.000 2.367 486 K HA 0.531 4.851 4.320 -0.001 0.000 0.263 486 K C -1.342 175.225 176.600 -0.056 0.000 1.000 486 K CA -0.575 55.578 56.287 -0.225 0.000 0.891 486 K CB 0.943 33.389 32.500 -0.090 0.000 1.117 486 K HN 0.069 nan 8.250 nan 0.000 0.443 487 F N -0.211 119.686 119.950 -0.088 0.000 2.746 487 F HA 0.325 4.852 4.527 -0.001 0.000 0.311 487 F C -2.991 172.588 175.800 -0.368 0.000 1.135 487 F CA -2.551 55.248 58.000 -0.336 0.000 0.954 487 F CB -0.008 38.856 39.000 -0.227 0.000 1.276 487 F HN 0.242 nan 8.300 nan 0.000 0.440 488 P HA 0.332 nan 4.420 nan 0.000 0.265 488 P C -0.724 176.580 177.300 0.005 0.000 1.193 488 P CA 0.309 63.312 63.100 -0.161 0.000 0.765 488 P CB 1.319 32.892 31.700 -0.211 0.000 0.823 489 I N 2.318 122.885 120.570 -0.005 0.000 2.433 489 I HA 0.303 4.472 4.170 -0.001 0.000 0.292 489 I C 0.121 176.236 176.117 -0.004 0.000 1.001 489 I CA -0.667 60.651 61.300 0.031 0.000 1.119 489 I CB 2.023 40.027 38.000 0.007 0.000 1.289 489 I HN 0.281 nan 8.210 nan 0.000 0.438 490 Q N 5.430 125.226 119.800 -0.007 0.000 2.290 490 Q HA 0.296 4.636 4.340 -0.001 0.000 0.269 490 Q C -0.947 175.038 176.000 -0.026 0.000 1.016 490 Q CA -0.525 55.266 55.803 -0.020 0.000 0.754 490 Q CB 1.726 30.448 28.738 -0.026 0.000 1.247 490 Q HN 0.588 nan 8.270 nan 0.000 0.451 491 E N 2.790 122.976 120.200 -0.022 0.000 2.349 491 E HA 0.216 4.565 4.350 -0.001 0.000 0.265 491 E C -0.648 175.937 176.600 -0.026 0.000 1.064 491 E CA -0.281 56.105 56.400 -0.024 0.000 0.886 491 E CB 0.491 30.180 29.700 -0.019 0.000 1.036 491 E HN 0.777 nan 8.360 nan 0.000 0.413 492 N N 2.402 121.085 118.700 -0.028 0.000 2.689 492 N HA -0.235 4.505 4.740 -0.001 0.000 0.263 492 N C -1.166 174.331 175.510 -0.022 0.000 0.987 492 N CA 0.748 53.784 53.050 -0.024 0.000 0.782 492 N CB -0.776 37.701 38.487 -0.017 0.000 0.903 492 N HN 0.470 nan 8.380 nan 0.000 0.547 493 Q N 0.097 119.879 119.800 -0.031 0.000 2.337 493 Q HA 0.222 4.561 4.340 -0.001 0.000 0.270 493 Q C -1.941 174.051 176.000 -0.013 0.000 1.002 493 Q CA -1.382 54.405 55.803 -0.027 0.000 0.888 493 Q CB 0.316 29.027 28.738 -0.045 0.000 1.222 493 Q HN 0.226 nan 8.270 nan 0.000 0.400 494 P HA -0.149 nan 4.420 nan 0.000 0.266 494 P C 0.138 177.446 177.300 0.014 0.000 1.186 494 P CA -0.003 63.100 63.100 0.004 0.000 0.767 494 P CB 0.486 32.189 31.700 0.005 0.000 0.820 495 L N 6.359 127.592 121.223 0.018 0.000 2.109 495 L HA 0.033 4.373 4.340 -0.001 0.000 0.207 495 L C -0.986 175.904 176.870 0.033 0.000 1.086 495 L CA 1.922 56.779 54.840 0.029 0.000 0.760 495 L CB -1.803 40.271 42.059 0.025 0.000 0.910 495 L HN 0.370 nan 8.230 nan 0.000 0.437 496 P HA -0.140 nan 4.420 nan 0.000 0.215 496 P C 1.187 178.509 177.300 0.035 0.000 1.153 496 P CA 1.315 64.430 63.100 0.025 0.000 0.853 496 P CB 0.127 31.838 31.700 0.018 0.000 0.788 497 E N -0.801 119.421 120.200 0.037 0.000 2.072 497 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 497 E C 2.217 178.867 176.600 0.082 0.000 0.985 497 E CA 1.007 57.437 56.400 0.050 0.000 0.801 497 E CB -0.761 28.958 29.700 0.031 0.000 0.750 497 E HN 0.257 nan 8.360 nan 0.000 0.452 498 Q N 0.119 119.964 119.800 0.074 0.000 2.061 498 Q HA -0.124 4.215 4.340 -0.001 0.000 0.204 498 Q C 2.374 178.450 176.000 0.125 0.000 0.984 498 Q CA 1.118 56.993 55.803 0.119 0.000 0.846 498 Q CB -0.376 28.441 28.738 0.130 0.000 0.902 498 Q HN 0.366 nan 8.270 nan 0.000 0.421 499 L N -0.421 120.847 121.223 0.075 0.000 2.201 499 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 499 L C 2.261 179.148 176.870 0.028 0.000 1.105 499 L CA 0.559 55.422 54.840 0.039 0.000 0.775 499 L CB -0.245 41.829 42.059 0.024 0.000 0.913 499 L HN 0.213 nan 8.230 nan 0.000 0.440 500 M N -1.076 118.555 119.600 0.052 0.000 2.506 500 M HA -0.087 4.393 4.480 -0.001 0.000 0.260 500 M C 1.738 178.056 176.300 0.030 0.000 1.104 500 M CA 1.259 56.576 55.300 0.028 0.000 1.112 500 M CB -0.316 32.304 32.600 0.033 0.000 1.401 500 M HN 0.156 nan 8.290 nan 0.000 0.473 501 F N -0.761 119.144 119.950 -0.075 0.000 2.234 501 F HA 0.019 4.546 4.527 -0.000 0.000 0.296 501 F C 1.425 177.128 175.800 -0.163 0.000 1.089 501 F CA 1.304 59.245 58.000 -0.100 0.000 1.343 501 F CB -0.014 38.940 39.000 -0.078 0.000 1.040 501 F HN 0.050 nan 8.300 nan 0.000 0.498 502 L N -0.917 120.247 121.223 -0.099 0.000 2.179 502 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 502 L C 2.501 179.243 176.870 -0.214 0.000 1.096 502 L CA 0.917 55.617 54.840 -0.235 0.000 0.779 502 L CB -0.660 41.290 42.059 -0.182 0.000 0.922 502 L HN 0.030 nan 8.230 nan 0.000 0.443 503 S N -0.321 115.293 115.700 -0.144 0.000 2.406 503 S HA -0.135 4.335 4.470 -0.001 0.000 0.228 503 S C 1.818 176.327 174.600 -0.151 0.000 1.020 503 S CA 0.980 59.109 58.200 -0.117 0.000 0.965 503 S CB -0.248 62.908 63.200 -0.073 0.000 0.798 503 S HN 0.452 nan 8.310 nan 0.000 0.488 504 N N 1.296 119.873 118.700 -0.206 0.000 2.250 504 N HA -0.047 4.692 4.740 -0.001 0.000 0.181 504 N C 1.844 177.176 175.510 -0.297 0.000 1.017 504 N CA 0.793 53.705 53.050 -0.230 0.000 0.866 504 N CB -0.263 38.078 38.487 -0.243 0.000 0.985 504 N HN 0.321 nan 8.380 nan 0.000 0.429 505 L N 1.968 122.927 121.223 -0.440 0.000 2.141 505 L HA 0.007 4.346 4.340 -0.001 0.000 0.209 505 L C 2.182 178.905 176.870 -0.247 0.000 1.094 505 L CA 1.552 56.137 54.840 -0.426 0.000 0.763 505 L CB -0.675 41.036 42.059 -0.581 0.000 0.908 505 L HN 0.040 nan 8.230 nan 0.000 0.437 506 E N 0.413 120.490 120.200 -0.205 0.000 2.204 506 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 506 E C 1.638 178.177 176.600 -0.102 0.000 0.990 506 E CA 1.048 57.370 56.400 -0.130 0.000 0.821 506 E CB 0.078 29.713 29.700 -0.107 0.000 0.750 506 E HN 0.566 nan 8.360 nan 0.000 0.477 507 K N 0.258 120.590 120.400 -0.113 0.000 2.387 507 K HA 0.089 4.408 4.320 -0.001 0.000 0.198 507 K C 0.610 177.162 176.600 -0.081 0.000 1.022 507 K CA -0.207 56.030 56.287 -0.084 0.000 1.128 507 K CB 0.583 33.035 32.500 -0.079 0.000 0.853 507 K HN 0.010 nan 8.250 nan 0.000 0.523 508 Q N 1.212 120.951 119.800 -0.102 0.000 2.471 508 Q HA 0.042 4.381 4.340 -0.001 0.000 0.223 508 Q C 0.506 176.479 176.000 -0.046 0.000 1.045 508 Q CA 0.411 56.161 55.803 -0.089 0.000 0.956 508 Q CB 0.614 29.279 28.738 -0.122 0.000 1.249 508 Q HN 0.208 nan 8.270 nan 0.000 0.549 509 T N -2.473 112.064 114.554 -0.027 0.000 2.913 509 T HA 0.211 4.561 4.350 -0.001 0.000 0.287 509 T C -1.890 172.833 174.700 0.039 0.000 1.008 509 T CA -1.703 60.407 62.100 0.017 0.000 1.067 509 T CB 0.800 69.685 68.868 0.027 0.000 0.996 509 T HN 0.193 nan 8.240 nan 0.000 0.513 510 P HA -0.266 nan 4.420 nan 0.000 0.218 510 P C 1.146 178.467 177.300 0.035 0.000 1.132 510 P CA 1.383 64.553 63.100 0.117 0.000 0.968 510 P CB -0.187 31.662 31.700 0.248 0.000 0.783 511 F N -0.279 119.551 119.950 -0.201 0.000 2.069 511 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 511 F C 2.221 177.940 175.800 -0.135 0.000 1.113 511 F CA 1.941 59.711 58.000 -0.383 0.000 1.214 511 F CB -1.039 37.723 39.000 -0.397 0.000 0.978 511 F HN -0.121 nan 8.300 nan 0.000 0.474 512 A N 0.247 123.038 122.820 -0.049 0.000 1.908 512 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 512 A C 2.331 179.804 177.584 -0.184 0.000 1.181 512 A CA 2.039 53.992 52.037 -0.140 0.000 0.627 512 A CB -0.971 17.993 19.000 -0.060 0.000 0.818 512 A HN 0.503 nan 8.150 nan 0.000 0.445 513 K N -0.456 119.869 120.400 -0.124 0.000 2.032 513 K HA -0.131 4.189 4.320 -0.001 0.000 0.209 513 K C 2.188 178.731 176.600 -0.095 0.000 1.048 513 K CA 1.314 57.537 56.287 -0.106 0.000 0.927 513 K CB -0.350 32.113 32.500 -0.061 0.000 0.712 513 K HN 0.384 nan 8.250 nan 0.000 0.441 514 A N 0.476 123.240 122.820 -0.093 0.000 1.933 514 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 514 A C 2.188 179.725 177.584 -0.079 0.000 1.175 514 A CA 1.665 53.673 52.037 -0.048 0.000 0.628 514 A CB -0.468 18.553 19.000 0.036 0.000 0.814 514 A HN 0.193 nan 8.150 nan 0.000 0.444 515 V N -0.364 119.434 119.914 -0.193 0.000 2.407 515 V HA -0.089 4.030 4.120 -0.001 0.000 0.245 515 V C 2.828 178.885 176.094 -0.062 0.000 1.041 515 V CA 1.687 63.922 62.300 -0.108 0.000 1.040 515 V CB -1.456 30.194 31.823 -0.289 0.000 0.671 515 V HN 0.578 nan 8.190 nan 0.000 0.455 516 G N -0.832 107.914 108.800 -0.091 0.000 2.440 516 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 516 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 516 G C 1.945 176.894 174.900 0.083 0.000 1.154 516 G CA 1.382 46.470 45.100 -0.020 0.000 0.767 516 G HN 0.471 nan 8.290 nan 0.000 0.552 517 S N -0.114 115.610 115.700 0.040 0.000 2.368 517 S HA -0.124 4.346 4.470 -0.001 0.000 0.224 517 S C 2.604 177.278 174.600 0.124 0.000 1.029 517 S CA 1.804 60.062 58.200 0.097 0.000 0.988 517 S CB -0.495 62.731 63.200 0.044 0.000 0.838 517 S HN 0.357 nan 8.310 nan 0.000 0.462 518 S N 0.617 116.371 115.700 0.090 0.000 2.368 518 S HA -0.024 4.445 4.470 -0.001 0.000 0.225 518 S C 1.791 176.428 174.600 0.062 0.000 1.030 518 S CA 1.162 59.438 58.200 0.126 0.000 0.999 518 S CB -0.409 62.941 63.200 0.250 0.000 0.844 518 S HN 0.513 nan 8.310 nan 0.000 0.459 519 I N 0.575 121.111 120.570 -0.056 0.000 2.439 519 I HA -0.064 4.105 4.170 -0.001 0.000 0.251 519 I C 2.062 178.097 176.117 -0.137 0.000 1.139 519 I CA 1.040 62.191 61.300 -0.248 0.000 1.438 519 I CB -1.418 36.363 38.000 -0.365 0.000 1.085 519 I HN 0.417 nan 8.210 nan 0.000 0.427 520 Y N 2.537 122.779 120.300 -0.096 0.000 2.333 520 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 520 Y C 2.385 178.226 175.900 -0.098 0.000 1.144 520 Y CA 1.393 59.438 58.100 -0.091 0.000 1.228 520 Y CB -0.051 38.448 38.460 0.064 0.000 0.985 520 Y HN 0.009 nan 8.280 nan 0.000 0.542 521 K N 0.224 120.579 120.400 -0.075 0.000 2.057 521 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 521 K C 2.089 178.578 176.600 -0.186 0.000 1.049 521 K CA 1.478 57.699 56.287 -0.110 0.000 0.931 521 K CB -0.788 31.706 32.500 -0.010 0.000 0.714 521 K HN 0.412 nan 8.250 nan 0.000 0.440 522 L N 0.662 121.761 121.223 -0.206 0.000 2.201 522 L HA -0.106 4.234 4.340 -0.001 0.000 0.212 522 L C 2.378 179.053 176.870 -0.326 0.000 1.105 522 L CA 0.507 55.193 54.840 -0.257 0.000 0.775 522 L CB -0.454 41.370 42.059 -0.393 0.000 0.913 522 L HN -0.116 nan 8.230 nan 0.000 0.440 523 V N 0.052 119.721 119.914 -0.408 0.000 2.453 523 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 523 V C 2.694 178.549 176.094 -0.398 0.000 1.048 523 V CA 2.313 64.357 62.300 -0.427 0.000 1.049 523 V CB -0.582 30.924 31.823 -0.528 0.000 0.672 523 V HN 0.644 nan 8.190 nan 0.000 0.457 524 T N -2.238 112.019 114.554 -0.495 0.000 2.937 524 T HA 0.036 4.385 4.350 -0.001 0.000 0.260 524 T C 1.871 176.454 174.700 -0.195 0.000 1.051 524 T CA 1.179 63.062 62.100 -0.363 0.000 1.141 524 T CB -0.329 68.285 68.868 -0.423 0.000 0.879 524 T HN 0.429 nan 8.240 nan 0.000 0.459 525 G N 0.922 109.624 108.800 -0.164 0.000 2.603 525 G HA2 0.150 4.110 3.960 -0.001 0.000 0.214 525 G HA3 0.150 4.110 3.960 -0.001 0.000 0.214 525 G C 1.360 176.238 174.900 -0.036 0.000 1.140 525 G CA -0.118 44.934 45.100 -0.080 0.000 0.800 525 G HN 0.515 nan 8.290 nan 0.000 0.533 526 K N -0.437 119.943 120.400 -0.033 0.000 2.483 526 K HA 0.211 4.531 4.320 -0.001 0.000 0.206 526 K C 0.334 176.980 176.600 0.076 0.000 1.086 526 K CA -0.229 56.097 56.287 0.065 0.000 1.052 526 K CB 0.410 33.031 32.500 0.201 0.000 0.904 526 K HN 0.222 nan 8.250 nan 0.000 0.557 527 N N 1.393 120.076 118.700 -0.028 0.000 2.741 527 N HA -0.187 4.553 4.740 -0.001 0.000 0.251 527 N C -0.494 175.004 175.510 -0.019 0.000 1.112 527 N CA 0.025 53.054 53.050 -0.035 0.000 0.750 527 N CB -1.047 37.440 38.487 -0.000 0.000 1.119 527 N HN 0.220 nan 8.380 nan 0.000 0.561 528 L N 1.438 122.603 121.223 -0.098 0.000 2.601 528 L HA 0.039 4.378 4.340 -0.001 0.000 0.277 528 L C 0.768 177.554 176.870 -0.140 0.000 1.219 528 L CA 0.335 55.057 54.840 -0.196 0.000 0.915 528 L CB 0.558 42.228 42.059 -0.648 0.000 1.160 528 L HN 0.148 nan 8.230 nan 0.000 0.494 529 S N 3.974 119.644 115.700 -0.050 0.000 2.575 529 S HA -0.072 4.397 4.470 -0.001 0.000 0.295 529 S C 1.101 175.663 174.600 -0.063 0.000 1.267 529 S CA -0.367 57.811 58.200 -0.037 0.000 1.074 529 S CB 0.456 63.659 63.200 0.004 0.000 0.829 529 S HN 0.686 nan 8.310 nan 0.000 0.497 530 L N 5.004 126.158 121.223 -0.114 0.000 2.079 530 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 530 L C 1.876 178.675 176.870 -0.119 0.000 1.081 530 L CA 2.086 56.805 54.840 -0.202 0.000 0.752 530 L CB -0.578 41.373 42.059 -0.179 0.000 0.896 530 L HN 0.725 nan 8.230 nan 0.000 0.433 531 D N -1.287 119.103 120.400 -0.016 0.000 2.178 531 D HA -0.226 4.413 4.640 -0.001 0.000 0.202 531 D C 2.015 178.350 176.300 0.058 0.000 0.974 531 D CA 1.193 55.213 54.000 0.033 0.000 0.841 531 D CB -0.259 40.572 40.800 0.051 0.000 0.953 531 D HN 0.374 nan 8.370 nan 0.000 0.478 532 F N 1.884 121.778 119.950 -0.093 0.000 2.146 532 F HA -0.081 4.446 4.527 -0.001 0.000 0.298 532 F C 2.258 177.956 175.800 -0.171 0.000 1.096 532 F CA 1.149 59.083 58.000 -0.110 0.000 1.275 532 F CB -0.219 38.706 39.000 -0.124 0.000 1.008 532 F HN -0.077 nan 8.300 nan 0.000 0.480 533 A N -1.005 121.721 122.820 -0.156 0.000 1.898 533 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 533 A C 2.403 179.961 177.584 -0.043 0.000 1.181 533 A CA 1.853 53.748 52.037 -0.235 0.000 0.620 533 A CB -1.306 17.506 19.000 -0.313 0.000 0.819 533 A HN 0.357 nan 8.150 nan 0.000 0.442 534 S N -0.662 115.079 115.700 0.069 0.000 2.419 534 S HA -0.189 4.280 4.470 -0.001 0.000 0.235 534 S C 2.107 176.707 174.600 0.000 0.000 1.019 534 S CA 1.598 59.901 58.200 0.172 0.000 0.982 534 S CB -0.252 63.045 63.200 0.162 0.000 0.789 534 S HN 0.702 nan 8.310 nan 0.000 0.490 535 Q N 0.020 119.758 119.800 -0.104 0.000 2.096 535 Q HA 0.052 4.392 4.340 -0.001 0.000 0.197 535 Q C 1.975 177.859 176.000 -0.194 0.000 0.964 535 Q CA 0.818 56.533 55.803 -0.146 0.000 0.838 535 Q CB -0.100 28.530 28.738 -0.179 0.000 0.906 535 Q HN 0.430 nan 8.270 nan 0.000 0.444 536 I N 0.825 121.204 120.570 -0.318 0.000 2.286 536 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 536 I C 2.282 178.316 176.117 -0.138 0.000 1.115 536 I CA 1.011 62.147 61.300 -0.274 0.000 1.392 536 I CB -1.037 36.706 38.000 -0.427 0.000 1.065 536 I HN 0.273 nan 8.210 nan 0.000 0.418 537 L N 1.169 122.324 121.223 -0.114 0.000 2.056 537 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 537 L C 2.553 179.373 176.870 -0.083 0.000 1.078 537 L CA 1.898 56.684 54.840 -0.090 0.000 0.749 537 L CB -0.835 41.174 42.059 -0.084 0.000 0.901 537 L HN 0.125 nan 8.230 nan 0.000 0.433 538 K N -0.395 119.960 120.400 -0.076 0.000 2.009 538 K HA -0.283 4.036 4.320 -0.001 0.000 0.210 538 K C 2.167 178.729 176.600 -0.064 0.000 1.049 538 K CA 1.994 58.240 56.287 -0.068 0.000 0.929 538 K CB -0.258 32.209 32.500 -0.055 0.000 0.714 538 K HN 0.554 nan 8.250 nan 0.000 0.440 539 E N -0.198 119.967 120.200 -0.058 0.000 2.058 539 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 539 E C 1.733 178.310 176.600 -0.038 0.000 0.997 539 E CA 1.300 57.675 56.400 -0.041 0.000 0.801 539 E CB -0.175 29.512 29.700 -0.021 0.000 0.746 539 E HN 0.436 nan 8.360 nan 0.000 0.450 540 A N 0.273 123.097 122.820 0.006 0.000 2.014 540 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 540 A C 2.278 179.848 177.584 -0.023 0.000 1.163 540 A CA 1.452 53.549 52.037 0.100 0.000 0.652 540 A CB -0.608 18.518 19.000 0.210 0.000 0.808 540 A HN 0.323 nan 8.150 nan 0.000 0.449 541 S N -0.467 115.196 115.700 -0.062 0.000 2.400 541 S HA -0.112 4.358 4.470 -0.001 0.000 0.232 541 S C 1.801 176.314 174.600 -0.145 0.000 1.025 541 S CA 1.497 59.641 58.200 -0.094 0.000 0.993 541 S CB -0.459 62.689 63.200 -0.087 0.000 0.808 541 S HN 0.532 nan 8.310 nan 0.000 0.478 542 I N 0.772 121.250 120.570 -0.152 0.000 2.339 542 I HA -0.066 4.104 4.170 -0.001 0.000 0.245 542 I C 2.015 177.961 176.117 -0.285 0.000 1.096 542 I CA 0.687 61.886 61.300 -0.168 0.000 1.408 542 I CB -0.343 37.590 38.000 -0.112 0.000 1.092 542 I HN 0.249 nan 8.210 nan 0.000 0.423 543 L N 0.689 121.672 121.223 -0.399 0.000 2.189 543 L HA -0.194 4.146 4.340 -0.001 0.000 0.214 543 L C 1.518 177.625 176.870 -1.272 0.000 1.097 543 L CA 1.001 55.411 54.840 -0.716 0.000 0.764 543 L CB -0.571 40.989 42.059 -0.832 0.000 0.900 543 L HN 0.370 nan 8.230 nan 0.000 0.436 544 E N 0.000 119.511 120.200 -1.149 0.000 2.725 544 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 544 E CA 0.000 55.720 56.400 -1.133 0.000 0.976 544 E CB 0.000 29.323 29.700 -0.628 0.000 0.812 544 E HN 0.000 nan 8.360 nan 0.000 0.440