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 2qre_1_A DATA FIRST_RESID 451 DATA SEQUENCE KWHFGVRCRG DAPEILLAVY RALQRAGAQF TVPKPVNXXX XSDMYTIKSR DATA SEQUENCE WEIPHCKREG KNTYAYIELQ LYEVMPGCFM LDVKSNGYKD IYSXXXXXXX DATA SEQUENCE XXXXXXKSSF PFLDLCAMLV CKLFSA 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 451 K HA 0.000 nan 4.320 nan 0.000 0.191 451 K C 0.000 176.586 176.600 -0.024 0.000 0.988 451 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 451 K CB 0.000 32.391 32.500 -0.182 0.000 1.064 452 W N 4.178 125.491 121.300 0.022 0.000 2.253 452 W HA 0.168 4.821 4.660 -0.012 0.000 0.322 452 W C 0.686 177.191 176.519 -0.022 0.000 1.342 452 W CA 0.646 57.946 57.345 -0.075 0.000 1.218 452 W CB 0.405 29.793 29.460 -0.120 0.000 1.205 452 W HN 0.263 nan 8.180 nan 0.000 0.551 453 H N 0.318 119.507 119.070 0.198 0.000 3.046 453 H HA 0.463 5.014 4.556 -0.008 0.000 0.361 453 H C -1.062 174.322 175.328 0.093 0.000 1.235 453 H CA -1.735 54.388 56.048 0.123 0.000 1.146 453 H CB 0.362 30.202 29.762 0.130 0.000 1.859 453 H HN 0.220 nan 8.280 nan 0.000 0.548 454 F N 1.800 121.891 119.950 0.235 0.000 2.539 454 F HA 0.338 4.859 4.527 -0.009 0.000 0.340 454 F C 2.015 177.953 175.800 0.231 0.000 1.185 454 F CA 1.831 59.938 58.000 0.179 0.000 1.333 454 F CB 0.192 39.289 39.000 0.162 0.000 1.152 454 F HN 1.140 nan 8.300 nan 0.000 0.602 455 G N 0.390 109.416 108.800 0.376 0.000 2.561 455 G HA2 -0.211 3.743 3.960 -0.009 0.000 0.360 455 G HA3 -0.211 3.743 3.960 -0.009 0.000 0.360 455 G C -0.849 174.220 174.900 0.283 0.000 1.328 455 G CA -0.179 45.096 45.100 0.292 0.000 0.918 455 G HN 1.133 nan 8.290 nan 0.000 0.542 456 V N 1.055 121.132 119.914 0.271 0.000 2.398 456 V HA 0.674 4.789 4.120 -0.009 0.000 0.286 456 V C 0.896 177.166 176.094 0.293 0.000 1.026 456 V CA -0.847 61.634 62.300 0.303 0.000 0.868 456 V CB 1.180 33.155 31.823 0.253 0.000 0.982 456 V HN 0.825 nan 8.190 nan 0.000 0.443 457 R N 4.849 125.522 120.500 0.289 0.000 2.590 457 R HA 0.474 4.808 4.340 -0.009 0.000 0.274 457 R C -0.461 175.936 176.300 0.163 0.000 1.061 457 R CA 0.210 56.408 56.100 0.164 0.000 1.081 457 R CB 0.481 30.809 30.300 0.046 0.000 0.984 457 R HN 0.969 nan 8.270 nan 0.000 0.448 458 C N 0.710 120.106 119.300 0.159 0.000 3.090 458 C HA 0.579 5.034 4.460 -0.009 0.000 0.347 458 C C -0.636 174.476 174.990 0.203 0.000 1.147 458 C CA -1.362 57.751 59.018 0.157 0.000 1.305 458 C CB 1.775 29.617 27.740 0.170 0.000 1.692 458 C HN 0.844 nan 8.230 nan 0.000 0.506 459 R N 1.369 121.962 120.500 0.154 0.000 2.803 459 R HA 0.889 5.223 4.340 -0.009 0.000 0.276 459 R C 0.474 176.884 176.300 0.184 0.000 0.978 459 R CA 0.317 56.520 56.100 0.172 0.000 0.939 459 R CB 2.228 32.563 30.300 0.059 0.000 1.179 459 R HN 1.579 nan 8.270 nan 0.000 0.472 460 G N 1.230 110.174 108.800 0.240 0.000 2.233 460 G HA2 -0.153 3.802 3.960 -0.009 0.000 0.162 460 G HA3 -0.153 3.802 3.960 -0.009 0.000 0.162 460 G C -1.757 173.264 174.900 0.203 0.000 1.327 460 G CA -0.598 44.603 45.100 0.169 0.000 1.187 460 G HN 0.551 nan 8.290 nan 0.000 0.479 461 D N 0.658 121.109 120.400 0.086 0.000 2.193 461 D HA 0.725 5.359 4.640 -0.009 0.000 0.244 461 D C 1.382 177.633 176.300 -0.081 0.000 1.064 461 D CA 0.913 54.937 54.000 0.039 0.000 0.845 461 D CB 1.509 42.328 40.800 0.033 0.000 1.148 461 D HN 0.929 nan 8.370 nan 0.000 0.464 462 A N 5.059 127.794 122.820 -0.142 0.000 1.873 462 A HA -0.156 4.159 4.320 -0.009 0.000 0.219 462 A C -0.772 176.773 177.584 -0.066 0.000 1.269 462 A CA 1.831 53.693 52.037 -0.292 0.000 0.671 462 A CB -1.581 17.335 19.000 -0.139 0.000 0.842 462 A HN 0.740 nan 8.150 nan 0.000 0.460 463 P HA 0.186 nan 4.420 nan 0.000 0.262 463 P C 0.706 178.030 177.300 0.041 0.000 1.304 463 P CA 0.596 63.758 63.100 0.103 0.000 0.859 463 P CB 0.567 32.308 31.700 0.069 0.000 1.310 464 E N 0.381 120.590 120.200 0.015 0.000 2.170 464 E HA -0.030 4.315 4.350 -0.009 0.000 0.191 464 E C 1.874 178.485 176.600 0.018 0.000 0.981 464 E CA 0.628 57.037 56.400 0.014 0.000 0.830 464 E CB -0.243 29.465 29.700 0.013 0.000 0.775 464 E HN 0.218 nan 8.360 nan 0.000 0.470 465 I N -0.445 120.124 120.570 -0.001 0.000 2.406 465 I HA -0.127 4.038 4.170 -0.009 0.000 0.249 465 I C 2.380 178.516 176.117 0.032 0.000 1.122 465 I CA 0.418 61.723 61.300 0.008 0.000 1.431 465 I CB -0.397 37.586 38.000 -0.029 0.000 1.087 465 I HN 0.089 nan 8.210 nan 0.000 0.424 466 L N 1.435 122.697 121.223 0.065 0.000 2.079 466 L HA -0.173 4.162 4.340 -0.009 0.000 0.210 466 L C 2.285 179.253 176.870 0.163 0.000 1.081 466 L CA 1.724 56.633 54.840 0.116 0.000 0.752 466 L CB -0.638 41.520 42.059 0.164 0.000 0.896 466 L HN 0.332 nan 8.230 nan 0.000 0.433 467 L N -0.577 120.712 121.223 0.110 0.000 2.072 467 L HA 0.065 4.400 4.340 -0.009 0.000 0.205 467 L C 2.478 179.387 176.870 0.065 0.000 1.079 467 L CA 1.847 56.742 54.840 0.092 0.000 0.752 467 L CB -1.099 40.975 42.059 0.025 0.000 0.906 467 L HN 0.216 nan 8.230 nan 0.000 0.436 468 A N -0.426 122.421 122.820 0.045 0.000 1.859 468 A HA -0.227 4.087 4.320 -0.009 0.000 0.217 468 A C 2.251 179.847 177.584 0.020 0.000 1.198 468 A CA 2.632 54.691 52.037 0.038 0.000 0.629 468 A CB -1.399 17.629 19.000 0.046 0.000 0.830 468 A HN 0.307 nan 8.150 nan 0.000 0.446 469 V N -1.614 118.297 119.914 -0.005 0.000 2.469 469 V HA -0.313 3.801 4.120 -0.009 0.000 0.251 469 V C 2.333 178.293 176.094 -0.223 0.000 1.064 469 V CA 2.139 64.387 62.300 -0.087 0.000 1.066 469 V CB -1.078 30.673 31.823 -0.119 0.000 0.667 469 V HN 0.655 nan 8.190 nan 0.000 0.461 470 Y N 0.364 120.547 120.300 -0.195 0.000 2.163 470 Y HA -0.141 4.404 4.550 -0.009 0.000 0.288 470 Y C 2.750 178.447 175.900 -0.340 0.000 1.136 470 Y CA 1.622 59.487 58.100 -0.392 0.000 1.147 470 Y CB -0.210 38.007 38.460 -0.405 0.000 0.987 470 Y HN 0.087 nan 8.280 nan 0.000 0.509 471 R N -0.305 120.181 120.500 -0.024 0.000 2.096 471 R HA -0.140 4.194 4.340 -0.009 0.000 0.235 471 R C 2.432 178.725 176.300 -0.012 0.000 1.127 471 R CA 1.018 57.110 56.100 -0.013 0.000 0.968 471 R CB -0.596 29.711 30.300 0.011 0.000 0.861 471 R HN 0.306 nan 8.270 nan 0.000 0.440 472 A N 1.397 124.209 122.820 -0.014 0.000 1.933 472 A HA -0.099 4.215 4.320 -0.009 0.000 0.218 472 A C 2.177 179.746 177.584 -0.024 0.000 1.175 472 A CA 1.037 53.080 52.037 0.009 0.000 0.628 472 A CB -0.417 18.606 19.000 0.039 0.000 0.814 472 A HN 0.161 nan 8.150 nan 0.000 0.444 473 L N -0.929 120.236 121.223 -0.097 0.000 2.056 473 L HA -0.228 4.106 4.340 -0.009 0.000 0.207 473 L C 2.903 179.729 176.870 -0.073 0.000 1.078 473 L CA 1.805 56.549 54.840 -0.161 0.000 0.749 473 L CB -0.601 41.332 42.059 -0.211 0.000 0.901 473 L HN 0.665 nan 8.230 nan 0.000 0.433 474 Q N 0.517 120.354 119.800 0.061 0.000 2.030 474 Q HA -0.269 4.065 4.340 -0.009 0.000 0.204 474 Q C 2.334 178.352 176.000 0.030 0.000 0.986 474 Q CA 1.841 57.742 55.803 0.163 0.000 0.843 474 Q CB -0.078 28.756 28.738 0.159 0.000 0.904 474 Q HN 0.283 nan 8.270 nan 0.000 0.420 475 R N -0.524 119.981 120.500 0.009 0.000 2.105 475 R HA -0.141 4.193 4.340 -0.009 0.000 0.239 475 R C 2.228 178.527 176.300 -0.002 0.000 1.135 475 R CA 1.270 57.377 56.100 0.011 0.000 0.967 475 R CB -0.334 29.983 30.300 0.027 0.000 0.861 475 R HN 0.434 nan 8.270 nan 0.000 0.442 476 A N -1.042 121.750 122.820 -0.046 0.000 2.014 476 A HA 0.092 4.406 4.320 -0.009 0.000 0.218 476 A C 1.626 179.155 177.584 -0.091 0.000 1.163 476 A CA 1.532 53.547 52.037 -0.037 0.000 0.652 476 A CB -0.047 18.908 19.000 -0.075 0.000 0.808 476 A HN 0.524 nan 8.150 nan 0.000 0.449 477 G N -1.978 106.728 108.800 -0.157 0.000 2.391 477 G HA2 0.162 4.116 3.960 -0.009 0.000 0.204 477 G HA3 0.162 4.116 3.960 -0.009 0.000 0.204 477 G C 0.636 175.391 174.900 -0.241 0.000 1.012 477 G CA 0.172 45.194 45.100 -0.130 0.000 0.651 477 G HN 1.641 nan 8.290 nan 0.000 0.494 478 A N 0.907 123.406 122.820 -0.535 0.000 2.587 478 A HA 0.458 4.772 4.320 -0.009 0.000 0.235 478 A C 0.620 177.990 177.584 -0.357 0.000 1.044 478 A CA 1.253 52.861 52.037 -0.715 0.000 0.754 478 A CB 0.048 17.956 19.000 -1.820 0.000 0.968 478 A HN 0.651 nan 8.150 nan 0.000 0.509 479 Q N -0.342 119.256 119.800 -0.337 0.000 2.199 479 Q HA 0.707 5.042 4.340 -0.009 0.000 0.232 479 Q C -0.910 174.931 176.000 -0.265 0.000 0.969 479 Q CA -0.089 55.414 55.803 -0.501 0.000 0.925 479 Q CB 1.168 29.670 28.738 -0.393 0.000 1.198 479 Q HN 0.761 nan 8.270 nan 0.000 0.494 480 F N -2.873 117.055 119.950 -0.036 0.000 2.686 480 F HA 0.520 5.041 4.527 -0.010 0.000 0.311 480 F C -0.406 175.432 175.800 0.063 0.000 1.128 480 F CA -1.310 56.702 58.000 0.019 0.000 0.946 480 F CB 0.558 39.583 39.000 0.042 0.000 1.336 480 F HN 0.439 nan 8.300 nan 0.000 0.457 481 T N -0.804 113.941 114.554 0.318 0.000 2.881 481 T HA 0.800 5.144 4.350 -0.009 0.000 0.278 481 T C -0.797 174.096 174.700 0.321 0.000 0.982 481 T CA -0.744 61.488 62.100 0.220 0.000 0.989 481 T CB 1.839 70.786 68.868 0.130 0.000 1.058 481 T HN 0.672 nan 8.240 nan 0.000 0.529 482 V N 1.828 121.853 119.914 0.185 0.000 2.789 482 V HA 0.458 4.572 4.120 -0.009 0.000 0.311 482 V C -2.334 173.786 176.094 0.043 0.000 1.073 482 V CA -1.962 60.411 62.300 0.122 0.000 0.921 482 V CB 1.726 33.585 31.823 0.059 0.000 1.009 482 V HN 0.889 nan 8.190 nan 0.000 0.426 483 P HA 0.125 nan 4.420 nan 0.000 0.262 483 P C -0.873 176.406 177.300 -0.035 0.000 1.182 483 P CA -0.109 62.968 63.100 -0.038 0.000 0.761 483 P CB 0.253 31.895 31.700 -0.097 0.000 0.795 484 K N 5.228 125.615 120.400 -0.021 0.000 2.300 484 K HA 0.286 4.601 4.320 -0.009 0.000 0.264 484 K C -2.137 174.450 176.600 -0.022 0.000 1.083 484 K CA -2.100 54.175 56.287 -0.019 0.000 0.958 484 K CB -0.292 32.203 32.500 -0.008 0.000 1.318 484 K HN 0.273 nan 8.250 nan 0.000 0.448 485 P HA -0.057 nan 4.420 nan 0.000 0.266 485 P C -0.308 176.984 177.300 -0.014 0.000 1.195 485 P CA -0.343 62.742 63.100 -0.024 0.000 0.768 485 P CB 1.079 32.763 31.700 -0.028 0.000 0.838 486 V N 4.013 123.921 119.914 -0.009 0.000 1.984 486 V HA 0.042 4.157 4.120 -0.009 0.000 0.272 486 V C 0.733 176.825 176.094 -0.004 0.000 1.706 486 V CA 0.483 62.780 62.300 -0.004 0.000 1.644 486 V CB -2.655 29.169 31.823 0.001 0.000 1.509 486 V HN 0.948 nan 8.190 nan 0.000 0.511 493 D N 2.716 123.155 120.400 0.064 0.000 2.392 493 D HA -0.068 4.567 4.640 -0.009 0.000 0.228 493 D C 1.814 178.114 176.300 -0.001 0.000 1.003 493 D CA 0.989 55.017 54.000 0.047 0.000 0.917 493 D CB -0.743 40.076 40.800 0.032 0.000 0.890 493 D HN 0.755 nan 8.370 nan 0.000 0.532 494 M N -1.633 117.913 119.600 -0.091 0.000 2.446 494 M HA -0.084 4.390 4.480 -0.009 0.000 0.263 494 M C 0.593 176.684 176.300 -0.348 0.000 1.066 494 M CA 1.093 56.250 55.300 -0.238 0.000 1.087 494 M CB -0.621 31.762 32.600 -0.362 0.000 1.406 494 M HN -0.040 nan 8.290 nan 0.000 0.459 495 Y N 1.134 121.431 120.300 -0.005 0.000 2.493 495 Y HA 0.269 4.813 4.550 -0.010 0.000 0.275 495 Y C 0.094 175.946 175.900 -0.080 0.000 1.183 495 Y CA -0.384 57.685 58.100 -0.052 0.000 1.258 495 Y CB 0.032 38.439 38.460 -0.089 0.000 1.108 495 Y HN 0.140 nan 8.280 nan 0.000 0.521 496 T N 2.293 116.870 114.554 0.039 0.000 2.874 496 T HA 0.510 4.854 4.350 -0.009 0.000 0.321 496 T C -0.263 174.449 174.700 0.019 0.000 1.075 496 T CA -0.379 61.730 62.100 0.015 0.000 0.966 496 T CB 0.368 69.249 68.868 0.022 0.000 1.001 496 T HN -0.001 nan 8.240 nan 0.000 0.476 497 I N 2.535 123.107 120.570 0.003 0.000 2.377 497 I HA 0.416 4.580 4.170 -0.009 0.000 0.293 497 I C 0.306 176.464 176.117 0.068 0.000 0.987 497 I CA -0.912 60.394 61.300 0.011 0.000 1.185 497 I CB 1.555 39.469 38.000 -0.143 0.000 1.341 497 I HN 0.210 nan 8.210 nan 0.000 0.455 498 K N 5.136 125.602 120.400 0.110 0.000 2.404 498 K HA 0.341 4.655 4.320 -0.009 0.000 0.257 498 K C -0.537 176.182 176.600 0.197 0.000 1.026 498 K CA -0.363 56.011 56.287 0.146 0.000 0.951 498 K CB 1.512 34.079 32.500 0.112 0.000 1.203 498 K HN 0.761 nan 8.250 nan 0.000 0.446 499 S N 2.838 118.692 115.700 0.256 0.000 2.480 499 S HA 0.348 4.812 4.470 -0.009 0.000 0.286 499 S C -0.069 174.724 174.600 0.323 0.000 1.180 499 S CA -0.921 57.439 58.200 0.268 0.000 1.075 499 S CB 1.732 65.130 63.200 0.331 0.000 0.996 499 S HN 0.570 nan 8.310 nan 0.000 0.487 500 R N 2.608 123.194 120.500 0.144 0.000 2.239 500 R HA 0.360 4.694 4.340 -0.009 0.000 0.332 500 R C -1.579 174.756 176.300 0.057 0.000 0.988 500 R CA -0.606 55.534 56.100 0.066 0.000 0.859 500 R CB 0.449 30.694 30.300 -0.092 0.000 1.148 500 R HN 0.742 nan 8.270 nan 0.000 0.482 501 W N 2.257 123.550 121.300 -0.012 0.000 2.438 501 W HA 0.289 4.942 4.660 -0.012 0.000 0.324 501 W C 0.218 176.806 176.519 0.115 0.000 1.119 501 W CA -0.674 56.705 57.345 0.055 0.000 1.221 501 W CB 0.759 30.261 29.460 0.071 0.000 1.253 501 W HN 0.415 nan 8.180 nan 0.000 0.555 502 E N 2.443 122.846 120.200 0.338 0.000 2.152 502 E HA 0.235 4.580 4.350 -0.009 0.000 0.285 502 E C -0.420 176.254 176.600 0.123 0.000 1.043 502 E CA -0.381 56.140 56.400 0.203 0.000 0.839 502 E CB 0.444 30.222 29.700 0.129 0.000 1.069 502 E HN 0.312 nan 8.360 nan 0.000 0.399 503 I N 7.539 128.116 120.570 0.011 0.000 2.406 503 I HA 0.049 4.214 4.170 -0.009 0.000 0.293 503 I C -1.690 174.389 176.117 -0.063 0.000 1.101 503 I CA -1.597 59.691 61.300 -0.020 0.000 1.334 503 I CB 0.603 38.535 38.000 -0.112 0.000 1.421 503 I HN 0.436 nan 8.210 nan 0.000 0.513 504 P HA -0.172 nan 4.420 nan 0.000 0.220 504 P C 1.073 178.381 177.300 0.013 0.000 1.148 504 P CA 1.374 64.487 63.100 0.022 0.000 0.803 504 P CB -0.090 31.648 31.700 0.064 0.000 0.782 505 H N -3.057 115.995 119.070 -0.031 0.000 2.543 505 H HA 0.189 4.733 4.556 -0.020 0.000 0.269 505 H C 0.757 176.061 175.328 -0.040 0.000 1.005 505 H CA 0.293 56.318 56.048 -0.037 0.000 1.146 505 H CB -0.909 28.824 29.762 -0.048 0.000 1.353 505 H HN 0.026 nan 8.280 nan 0.000 0.595 506 C N -1.037 118.033 119.300 -0.384 0.000 2.544 506 C HA 0.186 4.640 4.460 -0.009 0.000 0.475 506 C C 2.411 177.298 174.990 -0.172 0.000 1.360 506 C CA 0.168 58.986 59.018 -0.334 0.000 2.555 506 C CB -0.099 27.399 27.740 -0.404 0.000 3.012 506 C HN 0.633 nan 8.230 nan 0.000 0.552 507 K N 1.626 121.936 120.400 -0.149 0.000 2.015 507 K HA -0.224 4.090 4.320 -0.009 0.000 0.220 507 K C 2.008 178.573 176.600 -0.057 0.000 1.055 507 K CA 1.915 58.144 56.287 -0.097 0.000 0.951 507 K CB -0.190 32.270 32.500 -0.067 0.000 0.725 507 K HN 0.425 nan 8.250 nan 0.000 0.449 508 R N 0.295 120.771 120.500 -0.039 0.000 2.241 508 R HA -0.099 4.235 4.340 -0.009 0.000 0.224 508 R C 2.103 178.393 176.300 -0.017 0.000 1.101 508 R CA 1.336 57.425 56.100 -0.017 0.000 0.995 508 R CB -0.094 30.205 30.300 -0.002 0.000 0.870 508 R HN 0.465 nan 8.270 nan 0.000 0.463 509 E N -0.802 119.380 120.200 -0.030 0.000 2.122 509 E HA -0.001 4.343 4.350 -0.009 0.000 0.190 509 E C 1.259 177.847 176.600 -0.020 0.000 0.977 509 E CA 0.829 57.216 56.400 -0.022 0.000 0.820 509 E CB 0.409 30.091 29.700 -0.031 0.000 0.770 509 E HN 0.538 nan 8.360 nan 0.000 0.462 510 G N 1.047 109.830 108.800 -0.029 0.000 2.797 510 G HA2 -0.186 3.769 3.960 -0.009 0.000 0.195 510 G HA3 -0.186 3.769 3.960 -0.009 0.000 0.195 510 G C 0.016 174.913 174.900 -0.005 0.000 1.026 510 G CA -0.430 44.662 45.100 -0.012 0.000 0.759 510 G HN 0.038 nan 8.290 nan 0.000 0.475 511 K N 0.973 121.368 120.400 -0.008 0.000 2.524 511 K HA 0.233 4.547 4.320 -0.009 0.000 0.279 511 K C -0.024 176.505 176.600 -0.118 0.000 0.993 511 K CA 0.354 56.648 56.287 0.013 0.000 1.030 511 K CB 0.179 32.675 32.500 -0.007 0.000 0.891 511 K HN 0.308 nan 8.250 nan 0.000 0.488 512 N N 1.617 120.209 118.700 -0.181 0.000 3.322 512 N HA 0.006 4.741 4.740 -0.009 0.000 0.290 512 N C -1.110 174.079 175.510 -0.534 0.000 1.297 512 N CA -0.222 52.584 53.050 -0.408 0.000 1.167 512 N CB 0.671 38.952 38.487 -0.344 0.000 1.434 512 N HN 0.445 nan 8.380 nan 0.000 0.526 513 T N -0.463 113.831 114.554 -0.432 0.000 2.799 513 T HA 0.344 4.689 4.350 -0.009 0.000 0.286 513 T C -0.493 173.955 174.700 -0.419 0.000 0.973 513 T CA -0.292 61.615 62.100 -0.321 0.000 1.035 513 T CB 0.496 69.290 68.868 -0.123 0.000 0.932 513 T HN 0.107 nan 8.240 nan 0.000 0.469 514 Y N 1.762 122.024 120.300 -0.064 0.000 2.568 514 Y HA 0.697 5.244 4.550 -0.005 0.000 0.327 514 Y C 0.547 176.370 175.900 -0.129 0.000 1.163 514 Y CA -1.241 56.767 58.100 -0.154 0.000 1.219 514 Y CB 1.846 40.102 38.460 -0.339 0.000 1.308 514 Y HN 0.951 nan 8.280 nan 0.000 0.503 515 A N 0.758 123.611 122.820 0.055 0.000 2.356 515 A HA 0.718 5.032 4.320 -0.009 0.000 0.310 515 A C -2.183 175.424 177.584 0.038 0.000 1.075 515 A CA -0.620 51.528 52.037 0.185 0.000 0.746 515 A CB 0.370 19.567 19.000 0.328 0.000 1.221 515 A HN 0.655 nan 8.150 nan 0.000 0.443 516 Y N 1.651 122.115 120.300 0.274 0.000 2.334 516 Y HA 0.571 5.117 4.550 -0.006 0.000 0.336 516 Y C -0.200 175.807 175.900 0.179 0.000 0.960 516 Y CA -0.398 57.828 58.100 0.210 0.000 1.164 516 Y CB 1.485 40.014 38.460 0.114 0.000 1.155 516 Y HN 0.483 nan 8.280 nan 0.000 0.478 517 I N 3.087 123.894 120.570 0.394 0.000 2.420 517 I HA 0.194 4.358 4.170 -0.009 0.000 0.282 517 I C -0.187 176.102 176.117 0.288 0.000 1.019 517 I CA -0.600 60.898 61.300 0.331 0.000 1.130 517 I CB 1.319 39.528 38.000 0.348 0.000 1.262 517 I HN 0.562 nan 8.210 nan 0.000 0.454 518 E N 6.624 126.937 120.200 0.190 0.000 2.360 518 E HA 0.269 4.613 4.350 -0.009 0.000 0.269 518 E C -1.217 175.464 176.600 0.136 0.000 1.022 518 E CA -0.435 56.047 56.400 0.136 0.000 0.887 518 E CB 0.766 30.514 29.700 0.080 0.000 0.990 518 E HN 0.368 nan 8.360 nan 0.000 0.426 519 L N 3.788 125.070 121.223 0.099 0.000 2.341 519 L HA 0.414 4.748 4.340 -0.009 0.000 0.278 519 L C -0.294 176.579 176.870 0.006 0.000 1.005 519 L CA -0.738 54.142 54.840 0.067 0.000 0.818 519 L CB 1.000 43.085 42.059 0.043 0.000 1.259 519 L HN 0.629 nan 8.230 nan 0.000 0.418 520 Q N 2.030 121.813 119.800 -0.028 0.000 2.375 520 Q HA 0.670 5.005 4.340 -0.009 0.000 0.271 520 Q C -1.785 174.075 176.000 -0.235 0.000 1.074 520 Q CA -0.431 55.270 55.803 -0.170 0.000 0.808 520 Q CB 2.547 31.115 28.738 -0.283 0.000 1.327 520 Q HN 0.541 nan 8.270 nan 0.000 0.441 521 L N 3.810 124.867 121.223 -0.278 0.000 2.329 521 L HA 0.623 4.958 4.340 -0.009 0.000 0.279 521 L C -1.724 174.934 176.870 -0.352 0.000 1.014 521 L CA -0.304 54.415 54.840 -0.202 0.000 0.814 521 L CB 1.116 43.115 42.059 -0.100 0.000 1.257 521 L HN 0.681 nan 8.230 nan 0.000 0.424 522 Y N 2.083 122.455 120.300 0.121 0.000 2.462 522 Y HA 0.410 4.955 4.550 -0.009 0.000 0.346 522 Y C -0.024 176.042 175.900 0.276 0.000 0.976 522 Y CA -0.884 57.294 58.100 0.130 0.000 1.044 522 Y CB 1.575 40.086 38.460 0.084 0.000 1.230 522 Y HN 0.517 nan 8.280 nan 0.000 0.455 523 E N 1.165 121.618 120.200 0.423 0.000 2.360 523 E HA 0.244 4.588 4.350 -0.009 0.000 0.269 523 E C -0.325 176.272 176.600 -0.005 0.000 1.022 523 E CA 0.090 56.574 56.400 0.141 0.000 0.887 523 E CB 1.018 30.776 29.700 0.097 0.000 0.990 523 E HN 0.627 nan 8.360 nan 0.000 0.426 524 V N 4.775 124.580 119.914 -0.181 0.000 2.908 524 V HA 0.126 4.240 4.120 -0.009 0.000 0.240 524 V C 0.588 176.594 176.094 -0.146 0.000 1.117 524 V CA 0.844 63.077 62.300 -0.113 0.000 1.133 524 V CB 0.099 31.867 31.823 -0.091 0.000 0.857 524 V HN 0.784 nan 8.190 nan 0.000 0.478 525 M N -0.962 118.495 119.600 -0.238 0.000 2.833 525 M HA 0.572 5.046 4.480 -0.009 0.000 0.270 525 M C -3.130 173.006 176.300 -0.274 0.000 1.209 525 M CA -1.551 53.633 55.300 -0.193 0.000 0.826 525 M CB 2.069 34.588 32.600 -0.134 0.000 1.657 525 M HN -0.206 nan 8.290 nan 0.000 0.492 526 P HA 0.090 nan 4.420 nan 0.000 0.255 526 P C 0.799 177.989 177.300 -0.184 0.000 1.173 526 P CA 2.050 65.059 63.100 -0.151 0.000 0.780 526 P CB 0.107 31.765 31.700 -0.071 0.000 0.758 527 G N 2.178 110.831 108.800 -0.246 0.000 2.234 527 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.235 527 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.235 527 G C -0.016 174.695 174.900 -0.315 0.000 0.997 527 G CA -0.063 44.959 45.100 -0.131 0.000 0.623 527 G HN 0.646 nan 8.290 nan 0.000 0.514 528 C N 1.056 119.975 119.300 -0.635 0.000 2.351 528 C HA 0.867 5.322 4.460 -0.009 0.000 0.326 528 C C -0.186 174.320 174.990 -0.808 0.000 1.272 528 C CA -0.867 57.859 59.018 -0.487 0.000 1.650 528 C CB -0.166 27.419 27.740 -0.258 0.000 2.257 528 C HN 0.298 nan 8.230 nan 0.000 0.505 529 F N 1.868 121.828 119.950 0.018 0.000 2.603 529 F HA 0.649 5.170 4.527 -0.010 0.000 0.317 529 F C 0.018 175.860 175.800 0.070 0.000 1.066 529 F CA -0.951 57.071 58.000 0.037 0.000 0.941 529 F CB 1.460 40.467 39.000 0.013 0.000 1.291 529 F HN 0.442 nan 8.300 nan 0.000 0.472 530 M N 3.473 123.260 119.600 0.311 0.000 2.227 530 M HA 0.541 5.015 4.480 -0.009 0.000 0.335 530 M C -1.806 174.640 176.300 0.243 0.000 1.053 530 M CA -1.062 54.400 55.300 0.271 0.000 0.973 530 M CB 1.503 34.279 32.600 0.294 0.000 1.623 530 M HN 0.640 nan 8.290 nan 0.000 0.434 531 L N 5.654 127.003 121.223 0.210 0.000 2.328 531 L HA 0.358 4.693 4.340 -0.009 0.000 0.280 531 L C -0.674 176.305 176.870 0.183 0.000 1.111 531 L CA 0.209 55.141 54.840 0.155 0.000 0.909 531 L CB 0.087 42.227 42.059 0.134 0.000 1.277 531 L HN 0.676 nan 8.230 nan 0.000 0.433 532 D N 2.973 123.480 120.400 0.180 0.000 2.414 532 D HA 0.245 4.879 4.640 -0.009 0.000 0.242 532 D C -0.847 175.554 176.300 0.168 0.000 1.129 532 D CA 0.297 54.423 54.000 0.210 0.000 0.885 532 D CB 1.069 42.011 40.800 0.238 0.000 1.198 532 D HN 0.274 nan 8.370 nan 0.000 0.437 533 V N 4.677 124.720 119.914 0.215 0.000 2.419 533 V HA 0.238 4.353 4.120 -0.009 0.000 0.287 533 V C 0.092 176.376 176.094 0.317 0.000 1.017 533 V CA -0.893 61.549 62.300 0.237 0.000 0.844 533 V CB 1.332 33.279 31.823 0.207 0.000 1.011 533 V HN 0.472 nan 8.190 nan 0.000 0.429 534 K N 2.394 122.920 120.400 0.209 0.000 2.118 534 K HA 0.672 4.986 4.320 -0.009 0.000 0.254 534 K C -0.062 176.487 176.600 -0.084 0.000 0.961 534 K CA -0.328 55.994 56.287 0.059 0.000 0.876 534 K CB 1.765 34.274 32.500 0.015 0.000 1.077 534 K HN 0.634 nan 8.250 nan 0.000 0.440 535 S N 2.157 117.528 115.700 -0.548 0.000 2.480 535 S HA 0.245 4.709 4.470 -0.009 0.000 0.286 535 S C -0.433 173.979 174.600 -0.314 0.000 1.180 535 S CA -0.610 57.205 58.200 -0.643 0.000 1.075 535 S CB 0.301 62.696 63.200 -1.342 0.000 0.996 535 S HN 0.725 nan 8.310 nan 0.000 0.487 536 N N 3.406 122.020 118.700 -0.143 0.000 2.453 536 N HA 0.412 5.146 4.740 -0.009 0.000 0.270 536 N C 0.392 175.836 175.510 -0.110 0.000 1.195 536 N CA 0.026 53.014 53.050 -0.102 0.000 0.902 536 N CB 0.665 39.136 38.487 -0.026 0.000 1.186 536 N HN 0.969 nan 8.380 nan 0.000 0.510 537 G N 0.499 109.121 108.800 -0.297 0.000 2.855 537 G HA2 -0.286 3.668 3.960 -0.009 0.000 0.352 537 G HA3 -0.286 3.668 3.960 -0.009 0.000 0.352 537 G C -1.143 173.578 174.900 -0.297 0.000 1.415 537 G CA -0.633 44.186 45.100 -0.468 0.000 0.871 537 G HN 0.233 nan 8.290 nan 0.000 0.543 538 Y N -0.430 119.973 120.300 0.172 0.000 2.587 538 Y HA 0.873 5.422 4.550 -0.001 0.000 0.337 538 Y C 0.637 176.673 175.900 0.226 0.000 1.065 538 Y CA -0.996 57.221 58.100 0.195 0.000 1.126 538 Y CB 2.162 40.699 38.460 0.129 0.000 1.279 538 Y HN 0.718 nan 8.280 nan 0.000 0.489 539 K N 1.274 121.911 120.400 0.396 0.000 2.571 539 K HA 0.210 4.525 4.320 -0.009 0.000 0.252 539 K C -1.757 174.978 176.600 0.224 0.000 0.956 539 K CA -0.586 55.896 56.287 0.326 0.000 0.822 539 K CB 1.869 34.630 32.500 0.436 0.000 1.286 539 K HN 0.762 nan 8.250 nan 0.000 0.439 540 D N 2.371 122.857 120.400 0.145 0.000 2.414 540 D HA 0.117 4.752 4.640 -0.009 0.000 0.251 540 D C 0.881 177.167 176.300 -0.022 0.000 1.252 540 D CA -0.257 53.765 54.000 0.038 0.000 0.999 540 D CB 1.024 41.898 40.800 0.123 0.000 1.093 540 D HN 0.610 nan 8.370 nan 0.000 0.515 541 I N 0.035 120.421 120.570 -0.307 0.000 2.852 541 I HA -0.060 4.104 4.170 -0.009 0.000 0.264 541 I C -0.425 175.550 176.117 -0.237 0.000 1.179 541 I CA 0.435 61.536 61.300 -0.333 0.000 1.480 541 I CB 0.095 37.785 38.000 -0.516 0.000 1.111 541 I HN 0.240 nan 8.210 nan 0.000 0.441 542 Y N -0.115 120.214 120.300 0.048 0.000 2.536 542 Y HA 0.767 5.310 4.550 -0.012 0.000 0.347 542 Y C -0.149 175.773 175.900 0.038 0.000 1.000 542 Y CA -2.068 56.054 58.100 0.037 0.000 1.051 542 Y CB 0.480 38.954 38.460 0.024 0.000 1.259 542 Y HN -0.045 nan 8.280 nan 0.000 0.468 558 S N 0.330 116.102 115.700 0.120 0.000 2.652 558 S HA 0.266 4.731 4.470 -0.009 0.000 0.270 558 S C 0.657 175.351 174.600 0.157 0.000 1.243 558 S CA -0.114 58.184 58.200 0.162 0.000 0.999 558 S CB 1.367 64.718 63.200 0.251 0.000 0.973 558 S HN 0.401 nan 8.310 nan 0.000 0.544 559 S N 1.240 116.955 115.700 0.026 0.000 2.548 559 S HA 0.295 4.759 4.470 -0.009 0.000 0.215 559 S C -0.411 174.057 174.600 -0.221 0.000 0.976 559 S CA 0.014 58.138 58.200 -0.126 0.000 0.908 559 S CB -0.206 62.758 63.200 -0.393 0.000 0.781 559 S HN 0.600 nan 8.310 nan 0.000 0.519 560 F N 1.814 121.881 119.950 0.196 0.000 2.480 560 F HA 0.389 4.918 4.527 0.002 0.000 0.329 560 F C -1.702 174.068 175.800 -0.051 0.000 1.091 560 F CA -2.394 55.650 58.000 0.074 0.000 0.972 560 F CB 1.181 40.171 39.000 -0.017 0.000 1.150 560 F HN -0.175 nan 8.300 nan 0.000 0.467 561 P HA -0.166 nan 4.420 nan 0.000 0.234 561 P C 1.677 179.040 177.300 0.104 0.000 1.167 561 P CA 0.878 64.008 63.100 0.049 0.000 0.763 561 P CB -0.115 31.541 31.700 -0.073 0.000 0.835 562 F N 1.564 121.577 119.950 0.105 0.000 2.091 562 F HA -0.223 4.298 4.527 -0.010 0.000 0.299 562 F C 2.102 177.850 175.800 -0.088 0.000 1.103 562 F CA 1.597 59.626 58.000 0.049 0.000 1.228 562 F CB -0.966 38.094 39.000 0.099 0.000 0.984 562 F HN -0.250 nan 8.300 nan 0.000 0.477 563 L N -0.195 120.867 121.223 -0.268 0.000 2.141 563 L HA -0.195 4.140 4.340 -0.009 0.000 0.209 563 L C 1.972 178.718 176.870 -0.208 0.000 1.094 563 L CA 1.412 56.035 54.840 -0.363 0.000 0.763 563 L CB -0.840 41.018 42.059 -0.335 0.000 0.908 563 L HN 0.105 nan 8.230 nan 0.000 0.437 564 D N -0.209 120.182 120.400 -0.016 0.000 2.218 564 D HA -0.134 4.500 4.640 -0.009 0.000 0.204 564 D C 2.029 178.233 176.300 -0.160 0.000 0.976 564 D CA 1.013 55.006 54.000 -0.011 0.000 0.853 564 D CB 0.163 40.999 40.800 0.060 0.000 0.939 564 D HN 0.166 nan 8.370 nan 0.000 0.481 565 L N -0.305 120.725 121.223 -0.323 0.000 2.298 565 L HA 0.039 4.373 4.340 -0.009 0.000 0.209 565 L C 2.204 178.687 176.870 -0.645 0.000 1.084 565 L CA 0.528 55.048 54.840 -0.533 0.000 0.816 565 L CB -0.338 41.269 42.059 -0.753 0.000 0.967 565 L HN 0.066 nan 8.230 nan 0.000 0.460 566 C N -0.521 118.387 119.300 -0.653 0.000 2.411 566 C HA -0.156 4.298 4.460 -0.009 0.000 0.279 566 C C 2.985 177.791 174.990 -0.306 0.000 1.288 566 C CA 0.656 59.368 59.018 -0.508 0.000 1.764 566 C CB -1.264 26.108 27.740 -0.614 0.000 1.974 566 C HN 0.595 nan 8.230 nan 0.000 0.498 567 A N -0.080 122.586 122.820 -0.257 0.000 1.883 567 A HA -0.257 4.057 4.320 -0.009 0.000 0.217 567 A C 2.160 179.667 177.584 -0.128 0.000 1.186 567 A CA 2.149 54.088 52.037 -0.164 0.000 0.624 567 A CB -0.627 18.311 19.000 -0.102 0.000 0.822 567 A HN 0.594 nan 8.150 nan 0.000 0.444 568 M N -0.868 118.669 119.600 -0.105 0.000 2.059 568 M HA -0.096 4.378 4.480 -0.009 0.000 0.259 568 M C 2.189 178.536 176.300 0.079 0.000 1.072 568 M CA 1.736 57.047 55.300 0.018 0.000 1.117 568 M CB -0.243 32.420 32.600 0.106 0.000 1.320 568 M HN 0.528 nan 8.290 nan 0.000 0.408 569 L N -0.255 121.032 121.223 0.107 0.000 1.989 569 L HA -0.244 4.090 4.340 -0.009 0.000 0.211 569 L C 2.247 179.125 176.870 0.014 0.000 1.071 569 L CA 1.641 56.607 54.840 0.210 0.000 0.749 569 L CB -0.448 41.745 42.059 0.223 0.000 0.890 569 L HN 0.176 nan 8.230 nan 0.000 0.431 570 V N -0.402 119.430 119.914 -0.138 0.000 2.332 570 V HA -0.381 3.733 4.120 -0.009 0.000 0.248 570 V C 2.702 178.516 176.094 -0.468 0.000 1.055 570 V CA 2.024 64.097 62.300 -0.378 0.000 1.038 570 V CB -0.626 30.903 31.823 -0.489 0.000 0.651 570 V HN 0.635 nan 8.190 nan 0.000 0.450 571 C N -0.657 118.496 119.300 -0.245 0.000 2.413 571 C HA -0.131 4.323 4.460 -0.009 0.000 0.277 571 C C 2.799 177.791 174.990 0.004 0.000 1.265 571 C CA 0.736 59.688 59.018 -0.111 0.000 1.752 571 C CB -0.930 26.787 27.740 -0.039 0.000 1.998 571 C HN 0.467 nan 8.230 nan 0.000 0.489 572 K N 0.823 121.239 120.400 0.027 0.000 2.001 572 K HA 0.028 4.342 4.320 -0.009 0.000 0.208 572 K C 1.871 178.536 176.600 0.108 0.000 1.048 572 K CA 1.151 57.483 56.287 0.075 0.000 0.932 572 K CB -0.912 31.640 32.500 0.088 0.000 0.715 572 K HN 0.488 nan 8.250 nan 0.000 0.437 573 L N -0.208 121.086 121.223 0.118 0.000 2.021 573 L HA -0.196 4.138 4.340 -0.009 0.000 0.215 573 L C 2.431 179.517 176.870 0.360 0.000 1.074 573 L CA 1.619 56.586 54.840 0.212 0.000 0.760 573 L CB -0.514 41.687 42.059 0.237 0.000 0.889 573 L HN 0.107 nan 8.230 nan 0.000 0.433 574 F N -0.722 119.252 119.950 0.040 0.000 2.456 574 F HA -0.100 4.423 4.527 -0.007 0.000 0.298 574 F C 2.285 178.102 175.800 0.028 0.000 1.104 574 F CA 0.459 58.479 58.000 0.033 0.000 1.435 574 F CB -0.003 39.015 39.000 0.030 0.000 1.078 574 F HN 0.194 nan 8.300 nan 0.000 0.546 575 S N -0.627 115.200 115.700 0.212 0.000 2.568 575 S HA 0.472 4.936 4.470 -0.009 0.000 0.232 575 S C 0.652 175.303 174.600 0.086 0.000 0.975 575 S CA -0.330 57.944 58.200 0.124 0.000 0.949 575 S CB -0.272 62.990 63.200 0.103 0.000 0.829 575 S HN 0.106 nan 8.310 nan 0.000 0.479 576 A N 0.000 122.873 122.820 0.089 0.000 2.254 576 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 576 A CA 0.000 52.074 52.037 0.062 0.000 0.836 576 A CB 0.000 19.038 19.000 0.064 0.000 0.831 576 A HN 0.000 nan 8.150 nan 0.000 0.486