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 2qrd_1_A DATA FIRST_RESID 450 DATA SEQUENCE NKWHFGVRCR GDAPEILLAV YRALQRAGAQ FTVPKPVNGK YRSDMYTIKS DATA SEQUENCE RWEIPHCKRE GKNTYAYIEL QLYEVMPGCF MLDVKSNGYK DIYSXXXXXX DATA SEQUENCE XXXXXXXKSS FPFLDLCAML VCKLFSA 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 450 N HA 0.000 nan 4.740 nan 0.000 0.220 450 N C 0.000 175.454 175.510 -0.094 0.000 1.280 450 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 450 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 451 K N -0.002 120.376 120.400 -0.038 0.000 2.117 451 K HA 0.220 4.534 4.320 -0.009 0.000 0.240 451 K C -0.413 176.176 176.600 -0.018 0.000 1.031 451 K CA -0.419 55.858 56.287 -0.016 0.000 0.909 451 K CB 0.723 33.260 32.500 0.061 0.000 1.097 451 K HN -0.103 nan 8.250 nan 0.000 0.492 452 W N 1.396 122.690 121.300 -0.010 0.000 2.216 452 W HA 0.120 4.773 4.660 -0.012 0.000 0.326 452 W C 0.186 176.668 176.519 -0.062 0.000 1.319 452 W CA 0.523 57.815 57.345 -0.088 0.000 1.213 452 W CB 0.279 29.644 29.460 -0.158 0.000 1.171 452 W HN 0.746 nan 8.180 nan 0.000 0.557 453 H N -0.289 118.847 119.070 0.109 0.000 2.851 453 H HA 0.525 5.076 4.556 -0.009 0.000 0.372 453 H C -1.237 174.115 175.328 0.040 0.000 1.158 453 H CA -1.673 54.402 56.048 0.046 0.000 1.159 453 H CB 0.677 30.482 29.762 0.072 0.000 1.757 453 H HN 0.293 nan 8.280 nan 0.000 0.546 454 F N 1.994 122.052 119.950 0.179 0.000 2.471 454 F HA 0.372 4.893 4.527 -0.010 0.000 0.353 454 F C 1.720 177.638 175.800 0.196 0.000 1.113 454 F CA 1.821 59.899 58.000 0.131 0.000 1.262 454 F CB 0.630 39.703 39.000 0.122 0.000 1.146 454 F HN 1.182 nan 8.300 nan 0.000 0.578 455 G N 1.060 110.074 108.800 0.356 0.000 2.645 455 G HA2 -0.114 3.840 3.960 -0.009 0.000 0.239 455 G HA3 -0.114 3.840 3.960 -0.009 0.000 0.239 455 G C -1.302 173.758 174.900 0.266 0.000 1.331 455 G CA -0.464 44.811 45.100 0.291 0.000 0.890 455 G HN 1.164 nan 8.290 nan 0.000 0.572 456 V N 0.651 120.731 119.914 0.277 0.000 2.555 456 V HA 0.810 4.924 4.120 -0.009 0.000 0.302 456 V C 0.631 176.900 176.094 0.291 0.000 1.038 456 V CA -0.787 61.703 62.300 0.317 0.000 0.887 456 V CB 1.500 33.464 31.823 0.235 0.000 0.991 456 V HN 0.954 nan 8.190 nan 0.000 0.434 457 R N 4.551 125.210 120.500 0.264 0.000 2.490 457 R HA 0.600 4.934 4.340 -0.009 0.000 0.280 457 R C -0.569 175.826 176.300 0.157 0.000 1.077 457 R CA -0.138 56.048 56.100 0.143 0.000 1.065 457 R CB 0.696 31.004 30.300 0.014 0.000 1.003 457 R HN 0.938 nan 8.270 nan 0.000 0.470 458 C N 0.860 120.261 119.300 0.169 0.000 3.171 458 C HA 0.704 5.159 4.460 -0.009 0.000 0.308 458 C C -0.322 174.803 174.990 0.225 0.000 1.334 458 C CA -1.233 57.892 59.018 0.179 0.000 1.473 458 C CB 2.156 29.999 27.740 0.171 0.000 1.866 458 C HN 0.823 nan 8.230 nan 0.000 0.465 459 R N -0.213 120.408 120.500 0.203 0.000 2.764 459 R HA 0.732 5.067 4.340 -0.009 0.000 0.270 459 R C 0.305 176.729 176.300 0.206 0.000 1.014 459 R CA 0.451 56.676 56.100 0.209 0.000 0.904 459 R CB 2.078 32.430 30.300 0.087 0.000 1.236 459 R HN 1.665 nan 8.270 nan 0.000 0.466 460 G N 1.384 110.315 108.800 0.218 0.000 2.601 460 G HA2 -0.232 3.722 3.960 -0.009 0.000 0.224 460 G HA3 -0.232 3.722 3.960 -0.009 0.000 0.224 460 G C -1.229 173.791 174.900 0.201 0.000 1.171 460 G CA -0.180 45.012 45.100 0.153 0.000 1.009 460 G HN 0.552 nan 8.290 nan 0.000 0.589 461 D N 0.906 121.350 120.400 0.073 0.000 2.198 461 D HA 0.699 5.334 4.640 -0.009 0.000 0.245 461 D C 1.219 177.422 176.300 -0.162 0.000 1.079 461 D CA 0.785 54.794 54.000 0.014 0.000 0.854 461 D CB 1.530 42.337 40.800 0.013 0.000 1.148 461 D HN 0.803 nan 8.370 nan 0.000 0.456 462 A N 4.433 127.065 122.820 -0.314 0.000 1.898 462 A HA -0.022 4.292 4.320 -0.009 0.000 0.216 462 A C -0.661 176.876 177.584 -0.077 0.000 1.181 462 A CA 1.028 52.741 52.037 -0.541 0.000 0.620 462 A CB -1.069 17.488 19.000 -0.738 0.000 0.819 462 A HN 0.531 nan 8.150 nan 0.000 0.442 463 P HA -0.091 nan 4.420 nan 0.000 0.219 463 P C 1.047 178.336 177.300 -0.018 0.000 1.150 463 P CA 1.209 64.324 63.100 0.025 0.000 0.814 463 P CB -0.016 31.683 31.700 -0.003 0.000 0.787 464 E N -0.618 119.563 120.200 -0.031 0.000 2.106 464 E HA -0.103 4.242 4.350 -0.009 0.000 0.192 464 E C 1.941 178.522 176.600 -0.030 0.000 0.984 464 E CA 0.784 57.169 56.400 -0.025 0.000 0.806 464 E CB -0.482 29.209 29.700 -0.015 0.000 0.750 464 E HN 0.253 nan 8.360 nan 0.000 0.458 465 I N 0.626 121.155 120.570 -0.067 0.000 2.202 465 I HA -0.243 3.922 4.170 -0.009 0.000 0.242 465 I C 2.377 178.463 176.117 -0.052 0.000 1.091 465 I CA 0.455 61.711 61.300 -0.073 0.000 1.368 465 I CB -0.128 37.769 38.000 -0.171 0.000 1.058 465 I HN 0.134 nan 8.210 nan 0.000 0.410 466 L N 0.688 121.894 121.223 -0.029 0.000 1.989 466 L HA -0.235 4.099 4.340 -0.009 0.000 0.211 466 L C 2.342 179.216 176.870 0.007 0.000 1.071 466 L CA 1.768 56.594 54.840 -0.024 0.000 0.749 466 L CB -0.787 41.280 42.059 0.014 0.000 0.890 466 L HN 0.164 nan 8.230 nan 0.000 0.431 467 L N -0.050 121.195 121.223 0.037 0.000 2.021 467 L HA -0.249 4.085 4.340 -0.009 0.000 0.215 467 L C 2.491 179.379 176.870 0.030 0.000 1.074 467 L CA 2.419 57.289 54.840 0.049 0.000 0.760 467 L CB -1.179 40.882 42.059 0.004 0.000 0.889 467 L HN 0.331 nan 8.230 nan 0.000 0.433 468 A N -1.436 121.386 122.820 0.004 0.000 1.933 468 A HA -0.137 4.178 4.320 -0.009 0.000 0.218 468 A C 2.253 179.830 177.584 -0.012 0.000 1.175 468 A CA 1.912 53.953 52.037 0.006 0.000 0.628 468 A CB -1.095 17.915 19.000 0.017 0.000 0.814 468 A HN 0.345 nan 8.150 nan 0.000 0.444 469 V N -1.581 118.298 119.914 -0.059 0.000 2.343 469 V HA -0.308 3.806 4.120 -0.009 0.000 0.247 469 V C 2.328 178.295 176.094 -0.213 0.000 1.051 469 V CA 2.049 64.270 62.300 -0.132 0.000 1.036 469 V CB -1.060 30.637 31.823 -0.209 0.000 0.654 469 V HN 0.690 nan 8.190 nan 0.000 0.451 470 Y N 0.030 120.188 120.300 -0.237 0.000 2.242 470 Y HA -0.159 4.385 4.550 -0.010 0.000 0.291 470 Y C 2.783 178.492 175.900 -0.318 0.000 1.137 470 Y CA 1.397 59.227 58.100 -0.449 0.000 1.181 470 Y CB -0.103 38.080 38.460 -0.461 0.000 0.989 470 Y HN 0.095 nan 8.280 nan 0.000 0.527 471 R N -0.338 120.162 120.500 0.000 0.000 2.066 471 R HA -0.152 4.183 4.340 -0.009 0.000 0.232 471 R C 2.530 178.837 176.300 0.010 0.000 1.131 471 R CA 1.071 57.177 56.100 0.010 0.000 0.955 471 R CB -0.548 29.763 30.300 0.018 0.000 0.851 471 R HN 0.292 nan 8.270 nan 0.000 0.432 472 A N 1.305 124.126 122.820 0.003 0.000 1.908 472 A HA -0.155 4.159 4.320 -0.009 0.000 0.218 472 A C 2.181 179.770 177.584 0.009 0.000 1.181 472 A CA 1.238 53.288 52.037 0.021 0.000 0.627 472 A CB -0.623 18.397 19.000 0.033 0.000 0.818 472 A HN 0.188 nan 8.150 nan 0.000 0.445 473 L N -0.843 120.353 121.223 -0.045 0.000 2.042 473 L HA -0.267 4.067 4.340 -0.009 0.000 0.210 473 L C 2.936 179.794 176.870 -0.020 0.000 1.076 473 L CA 1.959 56.742 54.840 -0.095 0.000 0.749 473 L CB -0.491 41.483 42.059 -0.142 0.000 0.893 473 L HN 0.620 nan 8.230 nan 0.000 0.432 474 Q N 0.068 119.925 119.800 0.095 0.000 2.123 474 Q HA -0.167 4.167 4.340 -0.009 0.000 0.199 474 Q C 2.355 178.385 176.000 0.051 0.000 0.966 474 Q CA 1.068 56.969 55.803 0.163 0.000 0.845 474 Q CB 0.145 29.006 28.738 0.205 0.000 0.907 474 Q HN 0.420 nan 8.270 nan 0.000 0.439 475 R N -0.323 120.197 120.500 0.034 0.000 2.092 475 R HA -0.032 4.303 4.340 -0.009 0.000 0.231 475 R C 2.090 178.404 176.300 0.024 0.000 1.119 475 R CA 0.995 57.113 56.100 0.030 0.000 0.970 475 R CB -0.164 30.159 30.300 0.038 0.000 0.864 475 R HN 0.238 nan 8.270 nan 0.000 0.440 476 A N -0.028 122.797 122.820 0.008 0.000 2.168 476 A HA 0.100 4.414 4.320 -0.009 0.000 0.215 476 A C 1.480 179.036 177.584 -0.046 0.000 1.152 476 A CA 1.111 53.165 52.037 0.030 0.000 0.716 476 A CB -0.188 18.879 19.000 0.113 0.000 0.794 476 A HN 0.487 nan 8.150 nan 0.000 0.465 477 G N -2.219 106.522 108.800 -0.098 0.000 2.157 477 G HA2 0.077 4.032 3.960 -0.009 0.000 0.248 477 G HA3 0.077 4.032 3.960 -0.009 0.000 0.248 477 G C 0.490 175.249 174.900 -0.235 0.000 0.979 477 G CA 0.417 45.452 45.100 -0.108 0.000 0.650 477 G HN 1.567 nan 8.290 nan 0.000 0.529 478 A N -0.698 121.827 122.820 -0.493 0.000 2.386 478 A HA 0.702 5.017 4.320 -0.009 0.000 0.246 478 A C 0.446 177.825 177.584 -0.342 0.000 1.089 478 A CA 0.729 52.330 52.037 -0.726 0.000 0.790 478 A CB 0.411 18.509 19.000 -1.503 0.000 1.042 478 A HN 0.583 nan 8.150 nan 0.000 0.497 479 Q N -1.050 118.546 119.800 -0.340 0.000 2.351 479 Q HA 0.726 5.061 4.340 -0.009 0.000 0.273 479 Q C -1.402 174.462 176.000 -0.226 0.000 1.077 479 Q CA -0.311 55.220 55.803 -0.454 0.000 0.843 479 Q CB 2.017 30.551 28.738 -0.340 0.000 1.367 479 Q HN 0.705 nan 8.270 nan 0.000 0.449 480 F N -2.604 117.334 119.950 -0.019 0.000 2.654 480 F HA 0.577 5.097 4.527 -0.010 0.000 0.308 480 F C -0.172 175.679 175.800 0.086 0.000 1.108 480 F CA -1.283 56.752 58.000 0.059 0.000 0.957 480 F CB 0.373 39.456 39.000 0.140 0.000 1.309 480 F HN 0.466 nan 8.300 nan 0.000 0.446 481 T N -0.633 114.118 114.554 0.327 0.000 2.754 481 T HA 0.712 5.056 4.350 -0.009 0.000 0.286 481 T C -0.607 174.314 174.700 0.368 0.000 0.997 481 T CA -0.535 61.712 62.100 0.244 0.000 0.982 481 T CB 1.621 70.588 68.868 0.165 0.000 1.027 481 T HN 0.754 nan 8.240 nan 0.000 0.529 482 V N 1.457 121.507 119.914 0.226 0.000 3.049 482 V HA 0.516 4.630 4.120 -0.009 0.000 0.309 482 V C -2.401 173.769 176.094 0.127 0.000 1.148 482 V CA -1.969 60.428 62.300 0.163 0.000 0.990 482 V CB 2.146 34.014 31.823 0.075 0.000 1.039 482 V HN 0.957 nan 8.190 nan 0.000 0.430 483 P HA 0.362 nan 4.420 nan 0.000 0.276 483 P C -1.212 176.197 177.300 0.182 0.000 1.243 483 P CA -0.334 62.861 63.100 0.159 0.000 0.768 483 P CB 0.393 32.195 31.700 0.170 0.000 0.856 484 K N 5.047 125.504 120.400 0.095 0.000 2.185 484 K HA 0.469 4.783 4.320 -0.009 0.000 0.269 484 K C -2.558 173.964 176.600 -0.130 0.000 0.987 484 K CA -2.473 53.811 56.287 -0.005 0.000 0.865 484 K CB 0.459 32.951 32.500 -0.013 0.000 1.090 484 K HN 0.232 nan 8.250 nan 0.000 0.450 485 P HA 0.092 nan 4.420 nan 0.000 0.293 485 P C -0.904 176.241 177.300 -0.257 0.000 1.313 485 P CA -0.590 62.186 63.100 -0.539 0.000 0.787 485 P CB 1.362 32.511 31.700 -0.919 0.000 0.910 486 V N 5.034 124.848 119.914 -0.167 0.000 2.389 486 V HA 0.162 4.276 4.120 -0.009 0.000 0.264 486 V C 0.867 176.909 176.094 -0.087 0.000 1.049 486 V CA -0.026 62.217 62.300 -0.096 0.000 0.932 486 V CB -1.081 30.712 31.823 -0.051 0.000 1.011 486 V HN 0.774 nan 8.190 nan 0.000 0.475 487 N N 4.779 123.433 118.700 -0.078 0.000 2.758 487 N HA -0.210 4.525 4.740 -0.009 0.000 0.248 487 N C 1.045 176.507 175.510 -0.080 0.000 1.076 487 N CA 0.851 53.862 53.050 -0.064 0.000 0.696 487 N CB -0.982 37.481 38.487 -0.041 0.000 0.979 487 N HN 1.501 nan 8.380 nan 0.000 0.550 488 G N -2.239 106.489 108.800 -0.120 0.000 2.267 488 G HA2 -0.324 3.630 3.960 -0.009 0.000 0.257 488 G HA3 -0.324 3.630 3.960 -0.009 0.000 0.257 488 G C 0.107 174.889 174.900 -0.196 0.000 0.998 488 G CA 1.477 46.494 45.100 -0.138 0.000 0.620 488 G HN 0.889 nan 8.290 nan 0.000 0.529 489 K N -0.286 120.010 120.400 -0.174 0.000 2.156 489 K HA 0.778 5.092 4.320 -0.009 0.000 0.254 489 K C -0.335 176.142 176.600 -0.204 0.000 0.950 489 K CA -0.760 55.451 56.287 -0.127 0.000 0.849 489 K CB 0.794 33.275 32.500 -0.031 0.000 1.100 489 K HN 0.458 nan 8.250 nan 0.000 0.434 490 Y N 0.538 120.831 120.300 -0.011 0.000 2.309 490 Y HA 0.521 5.065 4.550 -0.009 0.000 0.327 490 Y C 1.399 177.294 175.900 -0.008 0.000 1.172 490 Y CA 0.185 58.272 58.100 -0.021 0.000 1.280 490 Y CB 1.323 39.758 38.460 -0.042 0.000 1.234 490 Y HN 0.881 nan 8.280 nan 0.000 0.512 491 R N -0.094 120.489 120.500 0.140 0.000 2.720 491 R HA 0.436 4.771 4.340 -0.009 0.000 0.272 491 R C 0.985 177.346 176.300 0.101 0.000 0.991 491 R CA -0.243 55.915 56.100 0.096 0.000 1.010 491 R CB 0.156 30.492 30.300 0.059 0.000 1.141 491 R HN 0.850 nan 8.270 nan 0.000 0.494 492 S N -0.437 115.340 115.700 0.128 0.000 2.537 492 S HA -0.155 4.309 4.470 -0.009 0.000 0.240 492 S C 0.979 175.681 174.600 0.170 0.000 0.981 492 S CA 1.281 59.606 58.200 0.209 0.000 0.948 492 S CB -0.141 63.196 63.200 0.228 0.000 0.759 492 S HN 0.869 nan 8.310 nan 0.000 0.531 493 D N 2.745 123.199 120.400 0.089 0.000 2.350 493 D HA -0.187 4.447 4.640 -0.009 0.000 0.216 493 D C 1.840 178.151 176.300 0.018 0.000 0.968 493 D CA 0.941 54.978 54.000 0.061 0.000 0.894 493 D CB -0.801 40.029 40.800 0.050 0.000 0.909 493 D HN 0.732 nan 8.370 nan 0.000 0.520 494 M N -1.264 118.306 119.600 -0.050 0.000 2.337 494 M HA -0.163 4.311 4.480 -0.009 0.000 0.261 494 M C 0.931 177.056 176.300 -0.293 0.000 1.067 494 M CA 1.234 56.431 55.300 -0.172 0.000 1.074 494 M CB -0.760 31.679 32.600 -0.269 0.000 1.395 494 M HN -0.054 nan 8.290 nan 0.000 0.431 495 Y N 1.088 121.374 120.300 -0.024 0.000 2.490 495 Y HA 0.197 4.741 4.550 -0.010 0.000 0.281 495 Y C 0.356 176.186 175.900 -0.115 0.000 1.174 495 Y CA -0.101 57.945 58.100 -0.090 0.000 1.295 495 Y CB 0.108 38.503 38.460 -0.109 0.000 1.062 495 Y HN 0.151 nan 8.280 nan 0.000 0.522 496 T N 2.538 117.107 114.554 0.026 0.000 2.753 496 T HA 0.467 4.811 4.350 -0.009 0.000 0.297 496 T C -0.284 174.420 174.700 0.008 0.000 0.981 496 T CA -0.287 61.814 62.100 0.000 0.000 0.956 496 T CB 0.456 69.332 68.868 0.014 0.000 0.936 496 T HN -0.027 nan 8.240 nan 0.000 0.463 497 I N 3.420 123.984 120.570 -0.011 0.000 2.378 497 I HA 0.373 4.537 4.170 -0.009 0.000 0.291 497 I C 0.278 176.440 176.117 0.076 0.000 0.992 497 I CA -0.869 60.438 61.300 0.010 0.000 1.154 497 I CB 1.591 39.499 38.000 -0.153 0.000 1.315 497 I HN 0.253 nan 8.210 nan 0.000 0.448 498 K N 4.992 125.469 120.400 0.128 0.000 2.211 498 K HA 0.511 4.825 4.320 -0.009 0.000 0.275 498 K C -0.466 176.265 176.600 0.217 0.000 1.024 498 K CA -0.445 55.939 56.287 0.162 0.000 0.887 498 K CB 1.829 34.412 32.500 0.138 0.000 1.084 498 K HN 0.729 nan 8.250 nan 0.000 0.463 499 S N 2.871 118.729 115.700 0.263 0.000 2.536 499 S HA 0.516 4.981 4.470 -0.009 0.000 0.298 499 S C -0.598 174.162 174.600 0.266 0.000 1.083 499 S CA -1.036 57.320 58.200 0.261 0.000 0.995 499 S CB 2.338 65.725 63.200 0.312 0.000 1.058 499 S HN 0.634 nan 8.310 nan 0.000 0.488 500 R N 1.214 121.761 120.500 0.079 0.000 2.494 500 R HA 0.570 4.905 4.340 -0.009 0.000 0.305 500 R C -2.033 174.272 176.300 0.009 0.000 0.959 500 R CA -0.634 55.457 56.100 -0.015 0.000 0.864 500 R CB 1.039 31.227 30.300 -0.186 0.000 1.159 500 R HN 0.772 nan 8.270 nan 0.000 0.446 501 W N 2.566 123.850 121.300 -0.027 0.000 2.683 501 W HA 0.340 4.992 4.660 -0.012 0.000 0.329 501 W C -0.294 176.273 176.519 0.081 0.000 1.037 501 W CA -0.671 56.706 57.345 0.052 0.000 1.232 501 W CB 1.396 30.892 29.460 0.060 0.000 1.390 501 W HN 0.355 nan 8.180 nan 0.000 0.465 502 E N 2.966 123.314 120.200 0.247 0.000 2.384 502 E HA 0.165 4.510 4.350 -0.009 0.000 0.266 502 E C -0.292 176.335 176.600 0.045 0.000 1.012 502 E CA -0.167 56.251 56.400 0.030 0.000 0.901 502 E CB 1.162 30.836 29.700 -0.044 0.000 0.967 502 E HN 0.341 nan 8.360 nan 0.000 0.435 503 I N 5.455 125.978 120.570 -0.078 0.000 2.337 503 I HA 0.053 4.217 4.170 -0.009 0.000 0.291 503 I C -1.604 174.449 176.117 -0.106 0.000 1.046 503 I CA -1.840 59.419 61.300 -0.067 0.000 1.324 503 I CB 0.878 38.786 38.000 -0.154 0.000 1.409 503 I HN 0.282 nan 8.210 nan 0.000 0.494 504 P HA -0.245 nan 4.420 nan 0.000 0.215 504 P C 1.486 178.778 177.300 -0.013 0.000 1.157 504 P CA 1.597 64.703 63.100 0.010 0.000 0.874 504 P CB -0.138 31.602 31.700 0.066 0.000 0.790 505 H N -1.685 117.368 119.070 -0.028 0.000 2.423 505 H HA -0.022 4.524 4.556 -0.016 0.000 0.297 505 H C 1.521 176.821 175.328 -0.047 0.000 1.075 505 H CA 1.325 57.351 56.048 -0.036 0.000 1.342 505 H CB -1.221 28.517 29.762 -0.039 0.000 1.395 505 H HN 0.118 nan 8.280 nan 0.000 0.530 506 C N 1.462 120.394 119.300 -0.614 0.000 2.476 506 C HA -0.023 4.432 4.460 -0.009 0.000 0.278 506 C C 2.892 177.743 174.990 -0.230 0.000 1.274 506 C CA 0.965 59.729 59.018 -0.424 0.000 1.713 506 C CB -0.628 26.833 27.740 -0.465 0.000 2.039 506 C HN 0.594 nan 8.230 nan 0.000 0.484 507 K N 0.712 120.988 120.400 -0.206 0.000 2.113 507 K HA -0.210 4.105 4.320 -0.009 0.000 0.208 507 K C 2.112 178.658 176.600 -0.090 0.000 1.047 507 K CA 1.575 57.775 56.287 -0.144 0.000 0.928 507 K CB -0.131 32.301 32.500 -0.113 0.000 0.716 507 K HN 0.307 nan 8.250 nan 0.000 0.446 508 R N 0.646 121.107 120.500 -0.064 0.000 2.148 508 R HA -0.044 4.290 4.340 -0.009 0.000 0.223 508 R C 0.947 177.228 176.300 -0.031 0.000 1.088 508 R CA 1.319 57.400 56.100 -0.031 0.000 0.985 508 R CB 0.195 30.493 30.300 -0.003 0.000 0.880 508 R HN 0.282 nan 8.270 nan 0.000 0.451 509 E N -1.322 118.851 120.200 -0.045 0.000 2.419 509 E HA 0.196 4.541 4.350 -0.009 0.000 0.190 509 E C 0.521 177.093 176.600 -0.048 0.000 1.040 509 E CA 0.373 56.753 56.400 -0.034 0.000 0.900 509 E CB 0.940 30.626 29.700 -0.023 0.000 1.054 509 E HN 0.432 nan 8.360 nan 0.000 0.462 510 G N 1.518 110.280 108.800 -0.063 0.000 2.176 510 G HA2 -0.312 3.642 3.960 -0.009 0.000 0.253 510 G HA3 -0.312 3.642 3.960 -0.009 0.000 0.253 510 G C 0.154 174.989 174.900 -0.109 0.000 0.979 510 G CA -0.120 44.938 45.100 -0.070 0.000 0.641 510 G HN 0.197 nan 8.290 nan 0.000 0.530 511 K N 0.247 120.562 120.400 -0.141 0.000 2.174 511 K HA 0.371 4.685 4.320 -0.009 0.000 0.275 511 K C -0.039 176.405 176.600 -0.260 0.000 1.015 511 K CA -0.458 55.714 56.287 -0.192 0.000 0.933 511 K CB 0.697 33.089 32.500 -0.179 0.000 1.025 511 K HN 0.213 nan 8.250 nan 0.000 0.463 512 N N 1.544 120.070 118.700 -0.290 0.000 3.322 512 N HA 0.013 4.747 4.740 -0.009 0.000 0.290 512 N C -1.052 174.202 175.510 -0.427 0.000 1.297 512 N CA -0.116 52.703 53.050 -0.385 0.000 1.167 512 N CB 0.738 39.120 38.487 -0.175 0.000 1.434 512 N HN 0.386 nan 8.380 nan 0.000 0.526 513 T N 0.269 114.524 114.554 -0.498 0.000 2.856 513 T HA 0.482 4.827 4.350 -0.009 0.000 0.283 513 T C -1.236 173.224 174.700 -0.400 0.000 1.008 513 T CA -0.260 61.669 62.100 -0.286 0.000 0.997 513 T CB 0.780 69.563 68.868 -0.142 0.000 0.992 513 T HN 0.138 nan 8.240 nan 0.000 0.454 514 Y N 0.882 121.205 120.300 0.038 0.000 2.553 514 Y HA 0.670 5.218 4.550 -0.003 0.000 0.347 514 Y C 0.031 175.929 175.900 -0.004 0.000 1.019 514 Y CA -1.226 56.840 58.100 -0.056 0.000 1.032 514 Y CB 2.423 40.758 38.460 -0.209 0.000 1.284 514 Y HN 0.913 nan 8.280 nan 0.000 0.466 515 A N 1.878 124.770 122.820 0.120 0.000 2.331 515 A HA 0.757 5.071 4.320 -0.009 0.000 0.320 515 A C -2.099 175.460 177.584 -0.041 0.000 1.138 515 A CA -0.599 51.565 52.037 0.212 0.000 0.790 515 A CB 0.318 19.514 19.000 0.326 0.000 1.206 515 A HN 0.686 nan 8.150 nan 0.000 0.470 516 Y N 1.954 122.358 120.300 0.173 0.000 2.331 516 Y HA 0.598 5.144 4.550 -0.008 0.000 0.338 516 Y C -0.023 175.937 175.900 0.100 0.000 0.976 516 Y CA -0.345 57.846 58.100 0.152 0.000 1.137 516 Y CB 1.425 39.921 38.460 0.061 0.000 1.172 516 Y HN 0.470 nan 8.280 nan 0.000 0.478 517 I N 3.200 123.965 120.570 0.325 0.000 2.447 517 I HA 0.271 4.435 4.170 -0.009 0.000 0.287 517 I C -0.604 175.663 176.117 0.251 0.000 1.023 517 I CA -0.751 60.707 61.300 0.262 0.000 1.083 517 I CB 2.028 40.203 38.000 0.293 0.000 1.245 517 I HN 0.591 nan 8.210 nan 0.000 0.434 518 E N 6.975 127.268 120.200 0.156 0.000 2.175 518 E HA 0.467 4.811 4.350 -0.009 0.000 0.278 518 E C -1.484 175.177 176.600 0.101 0.000 0.969 518 E CA -0.705 55.766 56.400 0.118 0.000 0.796 518 E CB 1.250 30.991 29.700 0.068 0.000 1.104 518 E HN 0.378 nan 8.360 nan 0.000 0.395 519 L N 3.383 124.651 121.223 0.074 0.000 2.325 519 L HA 0.439 4.774 4.340 -0.009 0.000 0.278 519 L C -0.364 176.493 176.870 -0.021 0.000 1.023 519 L CA -0.680 54.183 54.840 0.038 0.000 0.811 519 L CB 1.068 43.132 42.059 0.008 0.000 1.249 519 L HN 0.643 nan 8.230 nan 0.000 0.431 520 Q N 2.223 121.989 119.800 -0.057 0.000 2.275 520 Q HA 0.464 4.798 4.340 -0.009 0.000 0.266 520 Q C -1.656 174.171 176.000 -0.289 0.000 1.002 520 Q CA -0.382 55.297 55.803 -0.207 0.000 0.761 520 Q CB 1.927 30.484 28.738 -0.303 0.000 1.255 520 Q HN 0.516 nan 8.270 nan 0.000 0.446 521 L N 4.661 125.740 121.223 -0.240 0.000 2.331 521 L HA 0.523 4.857 4.340 -0.009 0.000 0.278 521 L C -1.509 175.158 176.870 -0.337 0.000 1.106 521 L CA 0.152 54.876 54.840 -0.194 0.000 0.824 521 L CB 0.355 42.326 42.059 -0.148 0.000 1.142 521 L HN 0.658 nan 8.230 nan 0.000 0.443 522 Y N 2.661 123.017 120.300 0.093 0.000 2.425 522 Y HA 0.378 4.922 4.550 -0.010 0.000 0.344 522 Y C -0.064 175.962 175.900 0.210 0.000 0.969 522 Y CA -0.877 57.284 58.100 0.101 0.000 1.052 522 Y CB 1.482 39.984 38.460 0.070 0.000 1.215 522 Y HN 0.518 nan 8.280 nan 0.000 0.451 523 E N 1.929 122.316 120.200 0.312 0.000 2.223 523 E HA 0.237 4.581 4.350 -0.009 0.000 0.282 523 E C -0.115 176.445 176.600 -0.065 0.000 1.046 523 E CA -0.029 56.376 56.400 0.008 0.000 0.857 523 E CB 1.093 30.757 29.700 -0.059 0.000 1.055 523 E HN 0.657 nan 8.360 nan 0.000 0.409 524 V N 5.429 125.235 119.914 -0.180 0.000 2.379 524 V HA -0.026 4.089 4.120 -0.009 0.000 0.243 524 V C 0.854 176.859 176.094 -0.149 0.000 1.035 524 V CA 1.434 63.662 62.300 -0.120 0.000 1.035 524 V CB -0.379 31.387 31.823 -0.095 0.000 0.673 524 V HN 0.753 nan 8.190 nan 0.000 0.457 525 M N -2.165 117.294 119.600 -0.235 0.000 2.949 525 M HA 0.537 5.012 4.480 -0.009 0.000 0.270 525 M C -3.154 172.988 176.300 -0.263 0.000 1.221 525 M CA -1.749 53.437 55.300 -0.190 0.000 0.818 525 M CB 1.775 34.296 32.600 -0.131 0.000 1.635 525 M HN -0.284 nan 8.290 nan 0.000 0.492 526 P HA 0.103 nan 4.420 nan 0.000 0.260 526 P C 0.875 178.063 177.300 -0.187 0.000 1.185 526 P CA 1.913 64.919 63.100 -0.157 0.000 0.763 526 P CB 0.278 31.933 31.700 -0.075 0.000 0.776 527 G N 1.908 110.565 108.800 -0.239 0.000 2.217 527 G HA2 -0.223 3.731 3.960 -0.009 0.000 0.246 527 G HA3 -0.223 3.731 3.960 -0.009 0.000 0.246 527 G C -0.060 174.691 174.900 -0.249 0.000 0.990 527 G CA -0.008 45.013 45.100 -0.132 0.000 0.627 527 G HN 0.679 nan 8.290 nan 0.000 0.522 528 C N 0.488 119.450 119.300 -0.564 0.000 2.408 528 C HA 0.861 5.316 4.460 -0.009 0.000 0.321 528 C C -0.375 174.205 174.990 -0.684 0.000 1.245 528 C CA -1.016 57.757 59.018 -0.408 0.000 1.523 528 C CB 0.428 28.041 27.740 -0.212 0.000 2.178 528 C HN 0.301 nan 8.230 nan 0.000 0.488 529 F N 1.942 121.899 119.950 0.012 0.000 2.588 529 F HA 0.657 5.178 4.527 -0.010 0.000 0.314 529 F C 0.055 175.896 175.800 0.069 0.000 1.069 529 F CA -0.873 57.145 58.000 0.030 0.000 0.931 529 F CB 1.448 40.447 39.000 -0.001 0.000 1.260 529 F HN 0.410 nan 8.300 nan 0.000 0.465 530 M N 3.428 123.214 119.600 0.309 0.000 2.294 530 M HA 0.528 5.003 4.480 -0.009 0.000 0.335 530 M C -1.808 174.653 176.300 0.268 0.000 1.079 530 M CA -1.101 54.369 55.300 0.284 0.000 0.982 530 M CB 1.619 34.398 32.600 0.299 0.000 1.651 530 M HN 0.646 nan 8.290 nan 0.000 0.437 531 L N 5.335 126.688 121.223 0.217 0.000 2.282 531 L HA 0.353 4.687 4.340 -0.009 0.000 0.287 531 L C -0.873 176.109 176.870 0.187 0.000 1.075 531 L CA 0.223 55.155 54.840 0.153 0.000 0.839 531 L CB 0.551 42.678 42.059 0.114 0.000 1.219 531 L HN 0.694 nan 8.230 nan 0.000 0.434 532 D N 3.368 123.882 120.400 0.190 0.000 2.304 532 D HA 0.454 5.088 4.640 -0.009 0.000 0.250 532 D C -1.099 175.292 176.300 0.151 0.000 1.107 532 D CA -0.022 54.106 54.000 0.214 0.000 0.885 532 D CB 1.120 42.106 40.800 0.309 0.000 1.192 532 D HN 0.300 nan 8.370 nan 0.000 0.436 533 V N 4.169 124.192 119.914 0.182 0.000 2.524 533 V HA 0.380 4.494 4.120 -0.009 0.000 0.297 533 V C -0.520 175.733 176.094 0.265 0.000 1.035 533 V CA -0.867 61.554 62.300 0.202 0.000 0.867 533 V CB 1.437 33.372 31.823 0.188 0.000 1.004 533 V HN 0.699 nan 8.190 nan 0.000 0.426 534 K N 1.923 122.423 120.400 0.168 0.000 2.426 534 K HA 0.774 5.089 4.320 -0.009 0.000 0.251 534 K C -0.646 175.796 176.600 -0.264 0.000 0.941 534 K CA -0.504 55.766 56.287 -0.029 0.000 0.808 534 K CB 2.259 34.726 32.500 -0.055 0.000 1.265 534 K HN 0.434 nan 8.250 nan 0.000 0.432 535 S N 1.286 116.505 115.700 -0.802 0.000 2.499 535 S HA 0.152 4.617 4.470 -0.009 0.000 0.275 535 S C -0.202 174.161 174.600 -0.395 0.000 1.257 535 S CA -0.580 57.125 58.200 -0.826 0.000 1.050 535 S CB -0.190 62.217 63.200 -1.322 0.000 0.937 535 S HN 0.777 nan 8.310 nan 0.000 0.490 536 N N 2.990 121.559 118.700 -0.219 0.000 2.235 536 N HA 0.378 5.112 4.740 -0.009 0.000 0.209 536 N C 0.381 175.789 175.510 -0.169 0.000 1.122 536 N CA 0.134 53.098 53.050 -0.144 0.000 0.845 536 N CB 0.613 39.076 38.487 -0.040 0.000 1.004 536 N HN 0.871 nan 8.380 nan 0.000 0.499 537 G N 0.352 108.953 108.800 -0.332 0.000 2.566 537 G HA2 -0.184 3.770 3.960 -0.009 0.000 0.599 537 G HA3 -0.184 3.770 3.960 -0.009 0.000 0.599 537 G C -1.765 172.907 174.900 -0.380 0.000 1.292 537 G CA -0.979 43.844 45.100 -0.461 0.000 0.922 537 G HN 0.119 nan 8.290 nan 0.000 0.514 538 Y N -0.215 120.211 120.300 0.210 0.000 2.462 538 Y HA 0.838 5.387 4.550 -0.001 0.000 0.346 538 Y C 0.444 176.495 175.900 0.251 0.000 0.976 538 Y CA -1.026 57.222 58.100 0.246 0.000 1.044 538 Y CB 2.556 41.109 38.460 0.156 0.000 1.230 538 Y HN 0.645 nan 8.280 nan 0.000 0.455 539 K N 2.076 122.763 120.400 0.479 0.000 2.581 539 K HA 0.263 4.577 4.320 -0.009 0.000 0.249 539 K C -1.979 174.818 176.600 0.328 0.000 0.966 539 K CA -0.570 55.940 56.287 0.371 0.000 0.811 539 K CB 1.983 34.718 32.500 0.392 0.000 1.223 539 K HN 0.857 nan 8.250 nan 0.000 0.438 540 D N 3.015 123.542 120.400 0.212 0.000 2.264 540 D HA 0.105 4.739 4.640 -0.009 0.000 0.249 540 D C 1.392 177.790 176.300 0.164 0.000 1.070 540 D CA -0.311 53.770 54.000 0.135 0.000 0.912 540 D CB 0.958 41.804 40.800 0.076 0.000 1.193 540 D HN 0.563 nan 8.370 nan 0.000 0.427 541 I N 2.240 122.872 120.570 0.105 0.000 2.300 541 I HA -0.228 3.937 4.170 -0.009 0.000 0.252 541 I C -0.060 176.194 176.117 0.228 0.000 1.119 541 I CA 1.229 62.594 61.300 0.109 0.000 1.384 541 I CB 0.007 37.983 38.000 -0.041 0.000 1.062 541 I HN 0.452 nan 8.210 nan 0.000 0.426 542 Y N 0.594 120.940 120.300 0.077 0.000 2.342 542 Y HA 0.227 4.772 4.550 -0.008 0.000 0.334 542 Y C 0.859 176.793 175.900 0.057 0.000 1.067 542 Y CA -1.246 56.887 58.100 0.056 0.000 1.128 542 Y CB 1.312 39.797 38.460 0.041 0.000 1.200 542 Y HN 0.075 nan 8.280 nan 0.000 0.464 558 S N 0.647 116.478 115.700 0.218 0.000 2.576 558 S HA 0.106 4.571 4.470 -0.009 0.000 0.276 558 S C 0.734 175.504 174.600 0.283 0.000 1.339 558 S CA 0.016 58.364 58.200 0.246 0.000 1.039 558 S CB 0.769 64.120 63.200 0.252 0.000 0.902 558 S HN 0.461 nan 8.310 nan 0.000 0.516 559 S N 2.855 118.675 115.700 0.200 0.000 2.561 559 S HA 0.205 4.670 4.470 -0.009 0.000 0.225 559 S C -0.296 174.245 174.600 -0.098 0.000 0.977 559 S CA 0.309 58.558 58.200 0.082 0.000 0.926 559 S CB -0.254 62.892 63.200 -0.089 0.000 0.769 559 S HN 0.616 nan 8.310 nan 0.000 0.533 560 F N 1.539 121.612 119.950 0.204 0.000 2.480 560 F HA 0.388 4.913 4.527 -0.004 0.000 0.329 560 F C -1.815 173.948 175.800 -0.062 0.000 1.091 560 F CA -2.274 55.779 58.000 0.089 0.000 0.972 560 F CB 1.377 40.377 39.000 -0.001 0.000 1.150 560 F HN -0.171 nan 8.300 nan 0.000 0.467 561 P HA -0.087 nan 4.420 nan 0.000 0.245 561 P C 1.639 179.012 177.300 0.121 0.000 1.212 561 P CA 0.485 63.667 63.100 0.137 0.000 0.774 561 P CB -0.174 31.565 31.700 0.065 0.000 0.999 562 F N 2.047 122.054 119.950 0.095 0.000 2.043 562 F HA -0.247 4.274 4.527 -0.010 0.000 0.297 562 F C 1.936 177.613 175.800 -0.205 0.000 1.118 562 F CA 1.683 59.671 58.000 -0.020 0.000 1.202 562 F CB -1.171 37.834 39.000 0.008 0.000 0.965 562 F HN -0.242 nan 8.300 nan 0.000 0.482 563 L N 0.069 120.885 121.223 -0.679 0.000 2.191 563 L HA -0.205 4.130 4.340 -0.009 0.000 0.212 563 L C 2.105 178.730 176.870 -0.408 0.000 1.103 563 L CA 1.355 55.737 54.840 -0.764 0.000 0.769 563 L CB -0.807 40.768 42.059 -0.806 0.000 0.908 563 L HN 0.237 nan 8.230 nan 0.000 0.438 564 D N -0.173 120.121 120.400 -0.176 0.000 2.183 564 D HA -0.121 4.514 4.640 -0.009 0.000 0.203 564 D C 2.166 178.367 176.300 -0.164 0.000 0.969 564 D CA 0.862 54.836 54.000 -0.044 0.000 0.842 564 D CB 0.184 41.043 40.800 0.098 0.000 0.957 564 D HN 0.209 nan 8.370 nan 0.000 0.484 565 L N 0.919 121.962 121.223 -0.299 0.000 2.109 565 L HA -0.082 4.253 4.340 -0.009 0.000 0.207 565 L C 2.582 179.075 176.870 -0.627 0.000 1.086 565 L CA 0.807 55.326 54.840 -0.534 0.000 0.760 565 L CB -1.041 40.550 42.059 -0.780 0.000 0.910 565 L HN 0.118 nan 8.230 nan 0.000 0.437 566 C N -0.887 118.045 119.300 -0.615 0.000 2.425 566 C HA -0.122 4.333 4.460 -0.009 0.000 0.277 566 C C 2.968 177.776 174.990 -0.303 0.000 1.280 566 C CA 0.557 59.281 59.018 -0.490 0.000 1.744 566 C CB -1.227 26.134 27.740 -0.630 0.000 1.989 566 C HN 0.596 nan 8.230 nan 0.000 0.491 567 A N -0.245 122.421 122.820 -0.257 0.000 1.898 567 A HA -0.198 4.116 4.320 -0.009 0.000 0.216 567 A C 2.159 179.669 177.584 -0.123 0.000 1.181 567 A CA 1.832 53.769 52.037 -0.167 0.000 0.620 567 A CB -0.632 18.305 19.000 -0.106 0.000 0.819 567 A HN 0.594 nan 8.150 nan 0.000 0.442 568 M N -0.689 118.859 119.600 -0.086 0.000 2.065 568 M HA -0.141 4.333 4.480 -0.009 0.000 0.259 568 M C 2.158 178.499 176.300 0.068 0.000 1.069 568 M CA 1.782 57.095 55.300 0.022 0.000 1.110 568 M CB -0.247 32.417 32.600 0.108 0.000 1.328 568 M HN 0.514 nan 8.290 nan 0.000 0.405 569 L N -0.244 121.032 121.223 0.088 0.000 1.990 569 L HA -0.256 4.078 4.340 -0.009 0.000 0.213 569 L C 2.247 179.091 176.870 -0.043 0.000 1.072 569 L CA 1.635 56.560 54.840 0.142 0.000 0.755 569 L CB -0.433 41.719 42.059 0.156 0.000 0.889 569 L HN 0.201 nan 8.230 nan 0.000 0.432 570 V N -0.655 119.145 119.914 -0.191 0.000 2.332 570 V HA -0.367 3.747 4.120 -0.009 0.000 0.248 570 V C 2.618 178.395 176.094 -0.529 0.000 1.055 570 V CA 2.002 64.017 62.300 -0.475 0.000 1.038 570 V CB -0.624 30.873 31.823 -0.542 0.000 0.651 570 V HN 0.616 nan 8.190 nan 0.000 0.450 571 C N -0.488 118.666 119.300 -0.244 0.000 2.435 571 C HA -0.083 4.372 4.460 -0.009 0.000 0.279 571 C C 2.749 177.743 174.990 0.007 0.000 1.321 571 C CA 0.501 59.463 59.018 -0.093 0.000 1.752 571 C CB -0.911 26.813 27.740 -0.025 0.000 1.959 571 C HN 0.473 nan 8.230 nan 0.000 0.500 572 K N 1.071 121.479 120.400 0.013 0.000 2.031 572 K HA 0.069 4.383 4.320 -0.009 0.000 0.205 572 K C 1.824 178.474 176.600 0.084 0.000 1.049 572 K CA 1.045 57.367 56.287 0.058 0.000 0.939 572 K CB -0.839 31.703 32.500 0.070 0.000 0.717 572 K HN 0.484 nan 8.250 nan 0.000 0.438 573 L N -0.233 121.031 121.223 0.067 0.000 2.079 573 L HA -0.118 4.216 4.340 -0.009 0.000 0.210 573 L C 2.298 179.402 176.870 0.390 0.000 1.081 573 L CA 1.376 56.319 54.840 0.172 0.000 0.752 573 L CB -0.404 41.743 42.059 0.148 0.000 0.896 573 L HN 0.086 nan 8.230 nan 0.000 0.433 574 F N -1.058 118.912 119.950 0.034 0.000 2.664 574 F HA -0.054 4.468 4.527 -0.007 0.000 0.296 574 F C 2.408 178.221 175.800 0.023 0.000 1.125 574 F CA 0.325 58.341 58.000 0.027 0.000 1.444 574 F CB 0.104 39.119 39.000 0.025 0.000 1.114 574 F HN 0.178 nan 8.300 nan 0.000 0.576 575 S N -0.281 115.546 115.700 0.212 0.000 2.523 575 S HA 0.373 4.837 4.470 -0.009 0.000 0.217 575 S C 1.064 175.717 174.600 0.088 0.000 0.996 575 S CA -0.020 58.254 58.200 0.123 0.000 0.921 575 S CB -0.244 63.014 63.200 0.098 0.000 0.829 575 S HN 0.112 nan 8.310 nan 0.000 0.495 576 A N 0.000 122.877 122.820 0.096 0.000 2.254 576 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 576 A CA 0.000 52.077 52.037 0.067 0.000 0.836 576 A CB 0.000 19.041 19.000 0.069 0.000 0.831 576 A HN 0.000 nan 8.150 nan 0.000 0.486