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 2ooy_1_C DATA FIRST_RESID 450 DATA SEQUENCE NKWHFGVRCR GDAPEILLAV YRALQRAGAQ FTVPKPVNGK YRSDMYTIKS DATA SEQUENCE RWEIPHCKRE GKNTYAYIEL QLYEVMPGCF MLDVKSNGYK DIYXXXXXXX DATA SEQUENCE XXXXDDLKSS FPFLDLCAML VCKLFS 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 0.000 175.457 175.510 -0.089 0.000 1.280 450 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 450 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 451 K N -1.346 119.016 120.400 -0.063 0.000 2.152 451 K HA 0.508 4.829 4.320 0.002 0.000 0.257 451 K C -1.224 175.338 176.600 -0.064 0.000 0.961 451 K CA -0.591 55.614 56.287 -0.137 0.000 0.816 451 K CB 0.654 33.109 32.500 -0.075 0.000 1.501 451 K HN 0.268 nan 8.250 nan 0.000 0.417 452 W N 2.130 123.408 121.300 -0.037 0.000 2.216 452 W HA 0.142 4.803 4.660 0.002 0.000 0.326 452 W C 0.703 177.164 176.519 -0.097 0.000 1.319 452 W CA 0.720 57.979 57.345 -0.144 0.000 1.213 452 W CB 0.272 29.622 29.460 -0.183 0.000 1.171 452 W HN 0.545 nan 8.180 nan 0.000 0.557 453 H N -0.199 118.970 119.070 0.164 0.000 3.046 453 H HA 0.498 5.055 4.556 0.001 0.000 0.361 453 H C -1.240 174.124 175.328 0.060 0.000 1.235 453 H CA -1.839 54.273 56.048 0.107 0.000 1.146 453 H CB 0.328 30.161 29.762 0.118 0.000 1.859 453 H HN 0.206 nan 8.280 nan 0.000 0.548 454 F N 1.676 121.786 119.950 0.267 0.000 2.444 454 F HA 0.420 4.948 4.527 0.002 0.000 0.331 454 F C 1.941 177.938 175.800 0.328 0.000 1.167 454 F CA 1.611 59.734 58.000 0.206 0.000 1.262 454 F CB 0.379 39.456 39.000 0.127 0.000 1.196 454 F HN 1.155 nan 8.300 nan 0.000 0.583 455 G N 0.643 109.692 108.800 0.414 0.000 2.578 455 G HA2 -0.182 3.779 3.960 0.002 0.000 0.284 455 G HA3 -0.182 3.779 3.960 0.002 0.000 0.284 455 G C -1.204 173.912 174.900 0.360 0.000 1.283 455 G CA -0.264 45.035 45.100 0.332 0.000 0.944 455 G HN 0.796 nan 8.290 nan 0.000 0.558 456 V N 1.462 121.554 119.914 0.296 0.000 2.443 456 V HA 0.477 4.598 4.120 0.002 0.000 0.293 456 V C 0.877 177.107 176.094 0.227 0.000 1.021 456 V CA -0.706 61.770 62.300 0.292 0.000 0.848 456 V CB 1.432 33.387 31.823 0.221 0.000 0.998 456 V HN 0.814 nan 8.190 nan 0.000 0.424 457 R N 2.137 122.726 120.500 0.149 0.000 2.861 457 R HA 0.383 4.724 4.340 0.002 0.000 0.268 457 R C -0.688 175.693 176.300 0.135 0.000 1.027 457 R CA 0.065 56.206 56.100 0.069 0.000 1.163 457 R CB 0.323 30.579 30.300 -0.073 0.000 1.060 457 R HN 0.697 nan 8.270 nan 0.000 0.483 458 C N 0.217 119.611 119.300 0.156 0.000 2.931 458 C HA 0.569 5.030 4.460 0.002 0.000 0.370 458 C C 0.275 175.426 174.990 0.268 0.000 1.071 458 C CA -0.838 58.311 59.018 0.218 0.000 1.266 458 C CB 1.424 29.342 27.740 0.298 0.000 1.691 458 C HN 0.988 nan 8.230 nan 0.000 0.511 459 R N 1.156 121.772 120.500 0.194 0.000 2.720 459 R HA 0.972 5.313 4.340 0.002 0.000 0.272 459 R C 0.874 177.301 176.300 0.211 0.000 0.991 459 R CA 0.918 57.125 56.100 0.179 0.000 1.010 459 R CB 0.606 30.955 30.300 0.082 0.000 1.141 459 R HN 2.747 nan 8.270 nan 0.000 0.494 460 G N 0.302 109.239 108.800 0.227 0.000 2.578 460 G HA2 -0.123 3.838 3.960 0.002 0.000 0.232 460 G HA3 -0.123 3.838 3.960 0.002 0.000 0.232 460 G C -1.187 173.858 174.900 0.242 0.000 1.176 460 G CA 0.141 45.346 45.100 0.174 0.000 0.968 460 G HN 0.817 nan 8.290 nan 0.000 0.583 461 D N 1.380 121.828 120.400 0.079 0.000 2.425 461 D HA 0.644 5.285 4.640 0.002 0.000 0.240 461 D C 1.312 177.523 176.300 -0.147 0.000 1.080 461 D CA 0.516 54.540 54.000 0.040 0.000 0.836 461 D CB 1.203 42.034 40.800 0.052 0.000 1.125 461 D HN 0.833 nan 8.370 nan 0.000 0.525 462 A N 5.148 127.776 122.820 -0.321 0.000 1.929 462 A HA -0.197 4.124 4.320 0.002 0.000 0.221 462 A C -0.643 176.910 177.584 -0.053 0.000 1.211 462 A CA 1.822 53.557 52.037 -0.504 0.000 0.657 462 A CB -1.258 17.514 19.000 -0.380 0.000 0.827 462 A HN 0.436 nan 8.150 nan 0.000 0.462 463 P HA -0.042 nan 4.420 nan 0.000 0.220 463 P C 1.199 178.475 177.300 -0.041 0.000 1.152 463 P CA 1.054 64.164 63.100 0.017 0.000 0.812 463 P CB -0.068 31.630 31.700 -0.002 0.000 0.792 464 E N 0.050 120.227 120.200 -0.040 0.000 2.048 464 E HA -0.214 4.137 4.350 0.002 0.000 0.202 464 E C 1.978 178.551 176.600 -0.046 0.000 1.021 464 E CA 1.403 57.781 56.400 -0.037 0.000 0.825 464 E CB -0.883 28.802 29.700 -0.026 0.000 0.756 464 E HN 0.231 nan 8.360 nan 0.000 0.454 465 I N 0.836 121.356 120.570 -0.083 0.000 2.113 465 I HA -0.315 3.856 4.170 0.002 0.000 0.242 465 I C 2.575 178.655 176.117 -0.062 0.000 1.064 465 I CA 0.925 62.173 61.300 -0.087 0.000 1.320 465 I CB -0.338 37.544 38.000 -0.196 0.000 1.028 465 I HN 0.119 nan 8.210 nan 0.000 0.406 466 L N 0.031 121.223 121.223 -0.052 0.000 2.187 466 L HA -0.198 4.143 4.340 0.002 0.000 0.213 466 L C 2.077 178.943 176.870 -0.005 0.000 1.100 466 L CA 1.686 56.487 54.840 -0.064 0.000 0.765 466 L CB -0.525 41.445 42.059 -0.148 0.000 0.904 466 L HN 0.259 nan 8.230 nan 0.000 0.437 467 L N -0.465 120.758 121.223 -0.001 0.000 2.034 467 L HA 0.117 4.458 4.340 0.002 0.000 0.203 467 L C 2.551 179.434 176.870 0.021 0.000 1.074 467 L CA 1.987 56.843 54.840 0.027 0.000 0.748 467 L CB -1.393 40.655 42.059 -0.019 0.000 0.905 467 L HN 0.161 nan 8.230 nan 0.000 0.439 468 A N -0.495 122.325 122.820 -0.001 0.000 1.969 468 A HA -0.282 4.039 4.320 0.002 0.000 0.223 468 A C 2.283 179.856 177.584 -0.018 0.000 1.218 468 A CA 2.785 54.824 52.037 0.003 0.000 0.667 468 A CB -1.500 17.507 19.000 0.012 0.000 0.826 468 A HN 0.414 nan 8.150 nan 0.000 0.472 469 V N -2.177 117.698 119.914 -0.066 0.000 2.283 469 V HA -0.251 3.870 4.120 0.002 0.000 0.243 469 V C 2.261 178.226 176.094 -0.215 0.000 1.039 469 V CA 1.917 64.132 62.300 -0.140 0.000 1.016 469 V CB -1.013 30.690 31.823 -0.200 0.000 0.650 469 V HN 0.679 nan 8.190 nan 0.000 0.449 470 Y N 0.462 120.604 120.300 -0.263 0.000 2.114 470 Y HA -0.307 4.244 4.550 0.001 0.000 0.282 470 Y C 2.809 178.547 175.900 -0.271 0.000 1.165 470 Y CA 2.084 59.908 58.100 -0.461 0.000 1.148 470 Y CB -0.252 37.908 38.460 -0.500 0.000 0.972 470 Y HN 0.102 nan 8.280 nan 0.000 0.504 471 R N -0.327 120.184 120.500 0.018 0.000 2.080 471 R HA -0.225 4.116 4.340 0.002 0.000 0.236 471 R C 2.529 178.843 176.300 0.023 0.000 1.137 471 R CA 1.387 57.502 56.100 0.025 0.000 0.943 471 R CB -0.734 29.579 30.300 0.021 0.000 0.846 471 R HN 0.346 nan 8.270 nan 0.000 0.431 472 A N 0.756 123.582 122.820 0.010 0.000 2.024 472 A HA -0.134 4.187 4.320 0.002 0.000 0.220 472 A C 2.102 179.696 177.584 0.017 0.000 1.164 472 A CA 1.155 53.201 52.037 0.015 0.000 0.643 472 A CB -0.441 18.566 19.000 0.011 0.000 0.806 472 A HN 0.249 nan 8.150 nan 0.000 0.451 473 L N -1.154 120.064 121.223 -0.009 0.000 2.313 473 L HA -0.125 4.216 4.340 0.002 0.000 0.214 473 L C 2.842 179.788 176.870 0.127 0.000 1.119 473 L CA 0.876 55.721 54.840 0.009 0.000 0.809 473 L CB -0.201 41.789 42.059 -0.115 0.000 0.933 473 L HN 0.511 nan 8.230 nan 0.000 0.449 474 Q N 0.808 120.697 119.800 0.147 0.000 2.033 474 Q HA -0.149 4.192 4.340 0.002 0.000 0.196 474 Q C 2.006 178.039 176.000 0.055 0.000 0.970 474 Q CA 1.222 57.149 55.803 0.205 0.000 0.828 474 Q CB 0.118 28.962 28.738 0.178 0.000 0.895 474 Q HN 0.549 nan 8.270 nan 0.000 0.440 475 R N -0.602 119.914 120.500 0.027 0.000 2.323 475 R HA 0.197 4.538 4.340 0.002 0.000 0.198 475 R C 1.470 177.755 176.300 -0.025 0.000 0.988 475 R CA 0.670 56.770 56.100 0.001 0.000 1.041 475 R CB -0.053 30.255 30.300 0.013 0.000 0.926 475 R HN 0.031 nan 8.270 nan 0.000 0.476 476 A N 0.818 123.600 122.820 -0.064 0.000 2.147 476 A HA 0.378 4.699 4.320 0.002 0.000 0.211 476 A C 1.708 179.160 177.584 -0.220 0.000 1.160 476 A CA 0.605 52.583 52.037 -0.099 0.000 0.781 476 A CB 0.147 19.115 19.000 -0.053 0.000 0.842 476 A HN 0.517 nan 8.150 nan 0.000 0.475 477 G N -1.555 107.091 108.800 -0.257 0.000 2.278 477 G HA2 0.149 4.110 3.960 0.002 0.000 0.210 477 G HA3 0.149 4.110 3.960 0.002 0.000 0.210 477 G C 0.660 175.310 174.900 -0.418 0.000 1.000 477 G CA 0.160 45.099 45.100 -0.267 0.000 0.635 477 G HN 1.676 nan 8.290 nan 0.000 0.495 478 A N 0.434 122.806 122.820 -0.747 0.000 2.622 478 A HA 0.386 4.707 4.320 0.002 0.000 0.235 478 A C 0.622 177.946 177.584 -0.434 0.000 1.013 478 A CA 1.597 53.100 52.037 -0.889 0.000 0.765 478 A CB 0.032 18.387 19.000 -1.076 0.000 0.921 478 A HN 0.736 nan 8.150 nan 0.000 0.506 479 Q N -0.479 119.096 119.800 -0.376 0.000 2.199 479 Q HA 0.756 5.097 4.340 0.002 0.000 0.232 479 Q C -0.855 175.001 176.000 -0.240 0.000 0.969 479 Q CA -0.029 55.509 55.803 -0.443 0.000 0.925 479 Q CB 1.111 29.710 28.738 -0.231 0.000 1.198 479 Q HN 0.821 nan 8.270 nan 0.000 0.494 480 F N -3.539 116.449 119.950 0.063 0.000 2.725 480 F HA 0.354 4.882 4.527 0.001 0.000 0.309 480 F C -0.839 175.053 175.800 0.155 0.000 1.132 480 F CA -1.268 56.811 58.000 0.132 0.000 0.957 480 F CB 0.429 39.548 39.000 0.198 0.000 1.286 480 F HN 0.223 nan 8.300 nan 0.000 0.440 481 T N 2.048 116.863 114.554 0.435 0.000 2.930 481 T HA 0.483 4.834 4.350 0.002 0.000 0.306 481 T C -0.014 174.941 174.700 0.425 0.000 1.045 481 T CA -0.264 62.027 62.100 0.318 0.000 1.134 481 T CB 1.025 70.023 68.868 0.215 0.000 0.961 481 T HN 0.533 nan 8.240 nan 0.000 0.545 482 V N 5.670 125.734 119.914 0.250 0.000 2.617 482 V HA 0.289 4.410 4.120 0.002 0.000 0.298 482 V C -1.838 174.314 176.094 0.097 0.000 1.048 482 V CA -2.047 60.320 62.300 0.111 0.000 0.964 482 V CB 0.899 32.742 31.823 0.033 0.000 1.004 482 V HN 0.751 nan 8.190 nan 0.000 0.466 483 P HA -0.079 nan 4.420 nan 0.000 0.270 483 P C -0.841 176.576 177.300 0.195 0.000 1.181 483 P CA 0.484 63.606 63.100 0.036 0.000 0.767 483 P CB 0.194 31.742 31.700 -0.253 0.000 0.799 484 K N 2.929 123.459 120.400 0.218 0.000 2.464 484 K HA 0.369 4.690 4.320 0.002 0.000 0.252 484 K C -2.658 174.047 176.600 0.176 0.000 1.000 484 K CA -2.039 54.350 56.287 0.170 0.000 0.951 484 K CB 0.936 33.496 32.500 0.100 0.000 1.183 484 K HN 0.213 nan 8.250 nan 0.000 0.445 485 P HA 0.163 nan 4.420 nan 0.000 0.276 485 P C -0.439 176.791 177.300 -0.117 0.000 1.243 485 P CA -0.446 62.501 63.100 -0.255 0.000 0.768 485 P CB 0.824 32.178 31.700 -0.577 0.000 0.856 486 V N 5.668 125.532 119.914 -0.084 0.000 2.325 486 V HA 0.248 4.369 4.120 0.002 0.000 0.280 486 V C 0.286 176.349 176.094 -0.052 0.000 1.016 486 V CA -0.290 61.984 62.300 -0.043 0.000 0.818 486 V CB 0.157 31.979 31.823 -0.002 0.000 1.019 486 V HN 0.767 nan 8.190 nan 0.000 0.434 487 N N 3.727 122.390 118.700 -0.061 0.000 1.298 487 N HA -0.199 4.542 4.740 0.002 0.000 0.150 487 N C 1.267 176.729 175.510 -0.080 0.000 0.831 487 N CA 1.152 54.168 53.050 -0.056 0.000 0.997 487 N CB -1.043 37.425 38.487 -0.033 0.000 1.257 487 N HN 0.940 nan 8.380 nan 0.000 0.511 488 G N 2.606 111.371 108.800 -0.059 0.000 2.899 488 G HA2 0.333 4.294 3.960 0.002 0.000 0.258 488 G HA3 0.333 4.294 3.960 0.002 0.000 0.258 488 G C 1.077 175.922 174.900 -0.092 0.000 0.765 488 G CA 2.420 47.482 45.100 -0.063 0.000 2.018 488 G HN 1.173 nan 8.290 nan 0.000 0.587 489 K N -0.842 119.450 120.400 -0.180 0.000 4.398 489 K HA -0.259 4.062 4.320 0.002 0.000 0.278 489 K C 0.212 176.653 176.600 -0.265 0.000 1.613 489 K CA 1.055 57.126 56.287 -0.360 0.000 0.649 489 K CB -1.614 30.703 32.500 -0.304 0.000 0.845 489 K HN 0.631 nan 8.250 nan 0.000 0.613 490 Y N 1.476 121.776 120.300 0.001 0.000 2.334 490 Y HA 0.598 5.149 4.550 0.002 0.000 0.328 490 Y C 1.435 177.343 175.900 0.013 0.000 1.130 490 Y CA 0.045 58.143 58.100 -0.003 0.000 1.163 490 Y CB 1.576 40.023 38.460 -0.021 0.000 1.207 490 Y HN 1.092 nan 8.280 nan 0.000 0.471 491 R N 0.118 120.751 120.500 0.223 0.000 2.596 491 R HA 0.355 4.696 4.340 0.002 0.000 0.267 491 R C 0.846 177.233 176.300 0.145 0.000 1.026 491 R CA -0.114 56.072 56.100 0.144 0.000 1.087 491 R CB -0.002 30.360 30.300 0.105 0.000 1.132 491 R HN 0.827 nan 8.270 nan 0.000 0.531 492 S N 0.742 116.535 115.700 0.155 0.000 2.442 492 S HA -0.177 4.294 4.470 0.002 0.000 0.236 492 S C 1.293 175.999 174.600 0.178 0.000 1.007 492 S CA 1.357 59.688 58.200 0.217 0.000 0.965 492 S CB -0.114 63.177 63.200 0.151 0.000 0.773 492 S HN 0.942 nan 8.310 nan 0.000 0.504 493 D N 2.861 123.327 120.400 0.109 0.000 2.389 493 D HA -0.219 4.422 4.640 0.002 0.000 0.221 493 D C 1.642 177.976 176.300 0.056 0.000 0.974 493 D CA 0.859 54.906 54.000 0.078 0.000 0.923 493 D CB -0.697 40.141 40.800 0.064 0.000 0.892 493 D HN 0.679 nan 8.370 nan 0.000 0.518 494 M N -1.855 117.755 119.600 0.018 0.000 2.296 494 M HA -0.037 4.444 4.480 0.002 0.000 0.265 494 M C 0.724 176.911 176.300 -0.187 0.000 1.064 494 M CA 0.890 56.117 55.300 -0.122 0.000 1.109 494 M CB -0.689 31.735 32.600 -0.294 0.000 1.396 494 M HN -0.141 nan 8.290 nan 0.000 0.430 495 Y N 2.068 122.338 120.300 -0.050 0.000 2.740 495 Y HA 0.225 4.776 4.550 0.001 0.000 0.356 495 Y C -0.150 175.680 175.900 -0.117 0.000 1.101 495 Y CA -0.117 57.925 58.100 -0.097 0.000 1.477 495 Y CB -0.215 38.177 38.460 -0.113 0.000 1.296 495 Y HN 0.187 nan 8.280 nan 0.000 0.507 496 T N 0.626 115.188 114.554 0.014 0.000 3.298 496 T HA 0.342 4.693 4.350 0.002 0.000 0.318 496 T C -0.312 174.392 174.700 0.007 0.000 1.165 496 T CA -0.472 61.628 62.100 0.000 0.000 1.557 496 T CB -0.202 68.673 68.868 0.011 0.000 0.898 496 T HN 0.021 nan 8.240 nan 0.000 0.585 497 I N 2.552 123.102 120.570 -0.032 0.000 2.396 497 I HA 0.234 4.405 4.170 0.002 0.000 0.289 497 I C 0.670 176.830 176.117 0.073 0.000 1.056 497 I CA -0.380 60.918 61.300 -0.003 0.000 1.365 497 I CB 0.677 38.573 38.000 -0.173 0.000 1.407 497 I HN 0.114 nan 8.210 nan 0.000 0.509 498 K N 5.700 126.173 120.400 0.123 0.000 2.297 498 K HA 0.343 4.664 4.320 0.002 0.000 0.286 498 K C -0.047 176.705 176.600 0.252 0.000 1.053 498 K CA -0.271 56.118 56.287 0.170 0.000 0.940 498 K CB 1.055 33.636 32.500 0.136 0.000 1.019 498 K HN 0.751 nan 8.250 nan 0.000 0.475 499 S N 3.009 118.905 115.700 0.328 0.000 2.568 499 S HA 0.539 5.010 4.470 0.002 0.000 0.302 499 S C -0.558 174.319 174.600 0.461 0.000 1.082 499 S CA -1.071 57.361 58.200 0.388 0.000 1.009 499 S CB 2.304 65.776 63.200 0.453 0.000 1.069 499 S HN 0.696 nan 8.310 nan 0.000 0.500 500 R N 0.894 121.587 120.500 0.321 0.000 2.599 500 R HA 0.587 4.928 4.340 0.002 0.000 0.295 500 R C -2.185 174.179 176.300 0.107 0.000 0.963 500 R CA -0.644 55.663 56.100 0.346 0.000 0.883 500 R CB 1.071 31.622 30.300 0.419 0.000 1.171 500 R HN 0.757 nan 8.270 nan 0.000 0.450 501 W N 4.411 125.655 121.300 -0.092 0.000 2.554 501 W HA 0.187 4.847 4.660 0.001 0.000 0.324 501 W C -0.376 175.936 176.519 -0.345 0.000 1.018 501 W CA -0.753 56.496 57.345 -0.160 0.000 1.243 501 W CB 1.694 31.107 29.460 -0.079 0.000 1.345 501 W HN 0.487 nan 8.180 nan 0.000 0.441 502 E N 5.211 125.250 120.200 -0.268 0.000 2.558 502 E HA -0.101 4.250 4.350 0.002 0.000 0.235 502 E C 0.492 177.016 176.600 -0.126 0.000 1.217 502 E CA 0.057 56.258 56.400 -0.331 0.000 0.955 502 E CB -0.280 29.269 29.700 -0.252 0.000 1.027 502 E HN 0.419 nan 8.360 nan 0.000 0.491 503 I N 1.672 122.144 120.570 -0.164 0.000 2.948 503 I HA -0.054 4.117 4.170 0.002 0.000 0.303 503 I C -1.864 174.149 176.117 -0.172 0.000 1.224 503 I CA -1.853 59.339 61.300 -0.181 0.000 1.442 503 I CB -0.812 37.000 38.000 -0.312 0.000 1.328 503 I HN 0.174 nan 8.210 nan 0.000 0.578 504 P HA -0.065 nan 4.420 nan 0.000 0.214 504 P C 1.524 178.770 177.300 -0.090 0.000 1.167 504 P CA 1.944 64.995 63.100 -0.081 0.000 0.882 504 P CB -0.225 31.468 31.700 -0.011 0.000 0.777 505 H N -1.535 117.522 119.070 -0.021 0.000 2.456 505 H HA -0.068 4.489 4.556 0.001 0.000 0.296 505 H C 1.358 176.672 175.328 -0.024 0.000 1.079 505 H CA 1.204 57.237 56.048 -0.025 0.000 1.322 505 H CB -1.752 27.989 29.762 -0.035 0.000 1.388 505 H HN 0.071 nan 8.280 nan 0.000 0.538 506 C N 0.163 119.411 119.300 -0.086 0.000 2.544 506 C HA 0.088 4.549 4.460 0.002 0.000 0.280 506 C C 1.777 176.769 174.990 0.003 0.000 1.295 506 C CA 0.554 59.578 59.018 0.010 0.000 1.702 506 C CB -0.537 27.160 27.740 -0.073 0.000 2.090 506 C HN 0.450 nan 8.230 nan 0.000 0.493 507 K N 1.506 121.881 120.400 -0.042 0.000 3.245 507 K HA 0.082 4.403 4.320 0.002 0.000 0.285 507 K C 0.921 177.514 176.600 -0.012 0.000 1.156 507 K CA 0.304 56.576 56.287 -0.025 0.000 1.162 507 K CB -0.698 31.765 32.500 -0.061 0.000 1.365 507 K HN 0.617 nan 8.250 nan 0.000 0.316 508 R N 0.025 120.533 120.500 0.013 0.000 4.870 508 R HA 0.089 4.430 4.340 0.002 0.000 0.117 508 R C -0.627 175.691 176.300 0.029 0.000 0.874 508 R CA 0.104 56.218 56.100 0.023 0.000 0.913 508 R CB 0.293 30.618 30.300 0.041 0.000 1.441 508 R HN 0.354 nan 8.270 nan 0.000 0.411 509 E N 0.987 121.213 120.200 0.043 0.000 2.069 509 E HA 0.357 4.708 4.350 0.002 0.000 0.254 509 E C 0.164 176.789 176.600 0.043 0.000 1.088 509 E CA 0.047 56.469 56.400 0.037 0.000 1.017 509 E CB 0.955 30.675 29.700 0.032 0.000 1.226 509 E HN 0.683 nan 8.360 nan 0.000 0.458 510 G N 1.951 110.772 108.800 0.035 0.000 2.972 510 G HA2 -0.416 3.545 3.960 0.002 0.000 0.265 510 G HA3 -0.416 3.545 3.960 0.002 0.000 0.265 510 G C 0.416 175.343 174.900 0.044 0.000 1.506 510 G CA 0.341 45.464 45.100 0.038 0.000 1.016 510 G HN 1.108 nan 8.290 nan 0.000 0.563 511 K N 0.135 120.567 120.400 0.053 0.000 2.365 511 K HA -0.104 4.217 4.320 0.002 0.000 0.242 511 K C 0.208 176.851 176.600 0.072 0.000 1.078 511 K CA 1.996 58.320 56.287 0.062 0.000 1.143 511 K CB -1.443 31.094 32.500 0.062 0.000 0.735 511 K HN 1.229 nan 8.250 nan 0.000 0.494 512 N N 2.123 120.886 118.700 0.104 0.000 2.807 512 N HA 0.184 4.925 4.740 0.002 0.000 0.259 512 N C 0.608 176.265 175.510 0.245 0.000 1.149 512 N CA 0.032 53.191 53.050 0.181 0.000 1.042 512 N CB 0.662 39.259 38.487 0.182 0.000 1.367 512 N HN 0.674 nan 8.380 nan 0.000 0.516 513 T N 1.062 115.759 114.554 0.239 0.000 2.978 513 T HA 0.095 4.446 4.350 0.002 0.000 0.248 513 T C -0.522 174.315 174.700 0.228 0.000 1.018 513 T CA -0.069 62.134 62.100 0.173 0.000 1.026 513 T CB 0.102 68.998 68.868 0.046 0.000 1.032 513 T HN 0.400 nan 8.240 nan 0.000 0.485 514 Y N 0.637 120.886 120.300 -0.084 0.000 2.500 514 Y HA 0.034 4.585 4.550 0.003 0.000 0.064 514 Y C 0.106 175.864 175.900 -0.236 0.000 1.696 514 Y CA -0.241 57.768 58.100 -0.151 0.000 1.423 514 Y CB -1.135 37.226 38.460 -0.166 0.000 2.068 514 Y HN 0.478 nan 8.280 nan 0.000 0.253 515 A N 0.228 122.845 122.820 -0.339 0.000 2.562 515 A HA 0.639 4.960 4.320 0.002 0.000 0.305 515 A C -2.141 175.240 177.584 -0.339 0.000 1.059 515 A CA -0.947 50.951 52.037 -0.232 0.000 0.835 515 A CB 0.334 19.384 19.000 0.085 0.000 1.299 515 A HN 0.778 nan 8.150 nan 0.000 0.392 516 Y N 2.539 122.962 120.300 0.205 0.000 2.393 516 Y HA 0.792 5.343 4.550 0.002 0.000 0.341 516 Y C 0.220 176.186 175.900 0.110 0.000 0.988 516 Y CA -1.304 56.909 58.100 0.188 0.000 1.078 516 Y CB 1.687 40.215 38.460 0.115 0.000 1.203 516 Y HN 0.514 nan 8.280 nan 0.000 0.453 517 I N 1.992 122.755 120.570 0.320 0.000 2.569 517 I HA 0.261 4.432 4.170 0.002 0.000 0.290 517 I C -0.677 175.571 176.117 0.219 0.000 1.088 517 I CA -1.087 60.345 61.300 0.221 0.000 1.047 517 I CB 2.018 40.149 38.000 0.218 0.000 1.237 517 I HN 0.714 nan 8.210 nan 0.000 0.421 518 E N 6.061 126.348 120.200 0.144 0.000 2.113 518 E HA 0.547 4.899 4.350 0.002 0.000 0.273 518 E C -1.604 175.061 176.600 0.110 0.000 0.924 518 E CA -0.599 55.871 56.400 0.116 0.000 0.764 518 E CB 1.209 30.952 29.700 0.071 0.000 1.104 518 E HN 0.414 nan 8.360 nan 0.000 0.406 519 L N 3.942 125.219 121.223 0.089 0.000 2.312 519 L HA 0.377 4.718 4.340 0.002 0.000 0.281 519 L C -0.251 176.631 176.870 0.020 0.000 1.070 519 L CA -0.246 54.630 54.840 0.060 0.000 0.805 519 L CB 1.467 43.533 42.059 0.013 0.000 1.174 519 L HN 0.550 nan 8.230 nan 0.000 0.434 520 Q N 2.904 122.719 119.800 0.024 0.000 2.331 520 Q HA 0.526 4.867 4.340 0.002 0.000 0.272 520 Q C -1.916 174.025 176.000 -0.099 0.000 1.062 520 Q CA -0.461 55.295 55.803 -0.080 0.000 0.806 520 Q CB 1.856 30.508 28.738 -0.144 0.000 1.312 520 Q HN 0.499 nan 8.270 nan 0.000 0.431 521 L N 5.479 126.604 121.223 -0.162 0.000 2.287 521 L HA 0.547 4.888 4.340 0.002 0.000 0.287 521 L C -1.580 175.130 176.870 -0.267 0.000 1.022 521 L CA -0.317 54.472 54.840 -0.085 0.000 0.814 521 L CB 0.305 42.375 42.059 0.018 0.000 1.217 521 L HN 0.810 nan 8.230 nan 0.000 0.420 522 Y N 2.470 122.826 120.300 0.093 0.000 2.549 522 Y HA 0.414 4.965 4.550 0.001 0.000 0.339 522 Y C 0.229 176.210 175.900 0.134 0.000 1.053 522 Y CA -0.699 57.442 58.100 0.068 0.000 1.105 522 Y CB 1.646 40.129 38.460 0.039 0.000 1.258 522 Y HN 0.556 nan 8.280 nan 0.000 0.478 523 E N 0.505 120.841 120.200 0.227 0.000 2.231 523 E HA 0.500 4.851 4.350 0.002 0.000 0.277 523 E C -0.918 175.631 176.600 -0.085 0.000 0.999 523 E CA -0.329 56.037 56.400 -0.057 0.000 0.827 523 E CB 1.372 31.007 29.700 -0.109 0.000 1.101 523 E HN 0.571 nan 8.360 nan 0.000 0.393 524 V N 3.826 123.620 119.914 -0.201 0.000 2.996 524 V HA 0.211 4.332 4.120 0.002 0.000 0.235 524 V C 0.640 176.645 176.094 -0.147 0.000 1.205 524 V CA 0.390 62.614 62.300 -0.127 0.000 1.225 524 V CB 0.163 31.928 31.823 -0.097 0.000 0.995 524 V HN 0.700 nan 8.190 nan 0.000 0.484 525 M N 0.240 119.709 119.600 -0.218 0.000 2.791 525 M HA 0.509 4.990 4.480 0.002 0.000 0.286 525 M C -2.771 173.372 176.300 -0.262 0.000 1.238 525 M CA -1.843 53.347 55.300 -0.183 0.000 0.762 525 M CB 2.143 34.662 32.600 -0.134 0.000 1.758 525 M HN -0.142 nan 8.290 nan 0.000 0.447 526 P HA -0.001 nan 4.420 nan 0.000 0.268 526 P C 0.657 177.828 177.300 -0.214 0.000 1.208 526 P CA 0.673 63.669 63.100 -0.174 0.000 0.777 526 P CB 0.156 31.808 31.700 -0.081 0.000 0.875 527 G N 0.791 109.489 108.800 -0.171 0.000 2.256 527 G HA2 -0.283 3.678 3.960 0.002 0.000 0.279 527 G HA3 -0.283 3.678 3.960 0.002 0.000 0.279 527 G C 0.004 174.769 174.900 -0.226 0.000 0.998 527 G CA 0.450 45.512 45.100 -0.063 0.000 0.720 527 G HN 0.727 nan 8.290 nan 0.000 0.521 528 C N -0.339 118.533 119.300 -0.714 0.000 2.397 528 C HA 0.812 5.273 4.460 0.002 0.000 0.325 528 C C -0.260 174.274 174.990 -0.761 0.000 1.201 528 C CA -1.311 57.400 59.018 -0.512 0.000 1.377 528 C CB 0.317 27.911 27.740 -0.244 0.000 2.038 528 C HN 0.271 nan 8.230 nan 0.000 0.457 529 F N 1.661 121.619 119.950 0.014 0.000 2.664 529 F HA 0.765 5.293 4.527 0.002 0.000 0.329 529 F C -0.022 175.816 175.800 0.063 0.000 1.090 529 F CA -1.314 56.707 58.000 0.036 0.000 0.978 529 F CB 1.228 40.240 39.000 0.019 0.000 1.378 529 F HN 0.385 nan 8.300 nan 0.000 0.495 530 M N 2.568 122.367 119.600 0.331 0.000 2.267 530 M HA 0.498 4.979 4.480 0.002 0.000 0.289 530 M C -2.164 174.307 176.300 0.285 0.000 1.043 530 M CA -0.975 54.483 55.300 0.264 0.000 0.928 530 M CB 1.839 34.579 32.600 0.234 0.000 1.613 530 M HN 0.651 nan 8.290 nan 0.000 0.450 531 L N 5.308 126.671 121.223 0.233 0.000 2.268 531 L HA 0.368 4.709 4.340 0.002 0.000 0.289 531 L C -0.835 176.171 176.870 0.226 0.000 1.064 531 L CA 0.412 55.366 54.840 0.190 0.000 0.824 531 L CB 0.595 42.734 42.059 0.134 0.000 1.202 531 L HN 0.703 nan 8.230 nan 0.000 0.433 532 D N 3.674 124.231 120.400 0.262 0.000 2.249 532 D HA 0.392 5.033 4.640 0.002 0.000 0.246 532 D C -0.948 175.482 176.300 0.216 0.000 1.114 532 D CA -0.279 53.888 54.000 0.279 0.000 0.854 532 D CB 1.174 42.191 40.800 0.362 0.000 1.132 532 D HN 0.282 nan 8.370 nan 0.000 0.461 533 V N 4.840 124.890 119.914 0.226 0.000 2.459 533 V HA 0.408 4.529 4.120 0.002 0.000 0.295 533 V C -0.064 176.193 176.094 0.272 0.000 1.029 533 V CA -0.789 61.647 62.300 0.227 0.000 0.874 533 V CB 1.448 33.399 31.823 0.213 0.000 0.985 533 V HN 0.612 nan 8.190 nan 0.000 0.438 534 K N 3.215 123.731 120.400 0.193 0.000 2.507 534 K HA 0.478 4.799 4.320 0.002 0.000 0.252 534 K C -0.361 176.119 176.600 -0.199 0.000 0.943 534 K CA -0.257 56.033 56.287 0.004 0.000 0.808 534 K CB 2.014 34.510 32.500 -0.007 0.000 1.142 534 K HN 0.697 nan 8.250 nan 0.000 0.426 535 S N 3.021 118.206 115.700 -0.858 0.000 2.533 535 S HA 0.059 4.530 4.470 0.002 0.000 0.282 535 S C 0.327 174.657 174.600 -0.451 0.000 1.304 535 S CA 0.175 57.816 58.200 -0.932 0.000 1.063 535 S CB -0.117 62.077 63.200 -1.675 0.000 0.881 535 S HN 0.875 nan 8.310 nan 0.000 0.493 536 N N 2.840 121.392 118.700 -0.246 0.000 2.118 536 N HA 0.305 5.047 4.740 0.002 0.000 0.226 536 N C 0.304 175.755 175.510 -0.098 0.000 1.305 536 N CA -0.534 52.422 53.050 -0.156 0.000 0.890 536 N CB 0.947 39.389 38.487 -0.075 0.000 1.118 536 N HN 0.700 nan 8.380 nan 0.000 0.511 537 G N 0.376 109.116 108.800 -0.101 0.000 2.556 537 G HA2 0.429 4.390 3.960 0.002 0.000 0.294 537 G HA3 0.429 4.390 3.960 0.002 0.000 0.294 537 G C -2.500 172.364 174.900 -0.060 0.000 1.516 537 G CA -0.525 44.565 45.100 -0.017 0.000 0.824 537 G HN 0.079 nan 8.290 nan 0.000 0.535 538 Y N 0.157 120.517 120.300 0.100 0.000 2.338 538 Y HA 0.745 5.296 4.550 0.002 0.000 0.333 538 Y C 0.091 176.024 175.900 0.056 0.000 0.968 538 Y CA -1.859 56.261 58.100 0.034 0.000 1.123 538 Y CB 2.745 41.220 38.460 0.024 0.000 1.165 538 Y HN 0.390 nan 8.280 nan 0.000 0.452 539 K N 2.571 123.089 120.400 0.198 0.000 2.664 539 K HA 0.147 4.468 4.320 0.002 0.000 0.234 539 K C -1.026 175.559 176.600 -0.025 0.000 0.980 539 K CA -0.371 55.950 56.287 0.057 0.000 0.996 539 K CB 0.640 33.224 32.500 0.140 0.000 1.190 539 K HN 0.626 nan 8.250 nan 0.000 0.479 540 D N 4.093 124.444 120.400 -0.082 0.000 2.368 540 D HA -0.080 4.561 4.640 0.002 0.000 0.268 540 D C 0.021 176.241 176.300 -0.134 0.000 1.298 540 D CA -0.045 53.923 54.000 -0.052 0.000 0.938 540 D CB 0.633 41.425 40.800 -0.013 0.000 1.101 540 D HN 0.410 nan 8.370 nan 0.000 0.509 541 I N 7.971 128.524 120.570 -0.029 0.000 2.749 541 I HA -0.111 4.060 4.170 0.002 0.000 0.283 541 I C 0.114 176.342 176.117 0.186 0.000 0.993 541 I CA -0.224 61.072 61.300 -0.007 0.000 2.393 541 I CB -1.548 36.368 38.000 -0.139 0.000 1.549 541 I HN 0.242 nan 8.210 nan 0.000 1.045 555 D N 0.845 121.263 120.400 0.029 0.000 4.733 555 D HA -0.132 4.509 4.640 0.002 0.000 0.239 555 D C 0.378 176.709 176.300 0.052 0.000 1.075 555 D CA 0.048 54.073 54.000 0.041 0.000 1.258 555 D CB -0.799 40.029 40.800 0.047 0.000 0.761 555 D HN 0.336 nan 8.370 nan 0.000 0.378 556 L N 0.129 121.387 121.223 0.057 0.000 2.700 556 L HA -0.002 4.339 4.340 0.002 0.000 0.276 556 L C 1.048 177.977 176.870 0.099 0.000 1.200 556 L CA 0.077 54.957 54.840 0.067 0.000 0.951 556 L CB -0.398 41.703 42.059 0.070 0.000 1.226 556 L HN 0.324 nan 8.230 nan 0.000 0.489 557 K N 2.142 122.579 120.400 0.061 0.000 2.187 557 K HA 0.198 4.519 4.320 0.002 0.000 0.242 557 K C 0.326 176.977 176.600 0.086 0.000 1.179 557 K CA -0.035 56.274 56.287 0.038 0.000 1.097 557 K CB -0.195 32.265 32.500 -0.066 0.000 1.634 557 K HN 0.704 nan 8.250 nan 0.000 0.335 558 S N 1.345 117.175 115.700 0.217 0.000 2.568 558 S HA -0.032 4.439 4.470 0.002 0.000 0.282 558 S C 1.096 175.868 174.600 0.286 0.000 1.338 558 S CA -0.260 58.093 58.200 0.255 0.000 1.045 558 S CB 0.535 63.907 63.200 0.287 0.000 0.873 558 S HN 0.575 nan 8.310 nan 0.000 0.516 559 S N 3.191 119.006 115.700 0.192 0.000 2.555 559 S HA 0.148 4.619 4.470 0.002 0.000 0.230 559 S C -0.058 174.499 174.600 -0.073 0.000 0.978 559 S CA 0.211 58.447 58.200 0.060 0.000 0.934 559 S CB -0.600 62.554 63.200 -0.077 0.000 0.766 559 S HN 0.593 nan 8.310 nan 0.000 0.533 560 F N 1.398 121.501 119.950 0.254 0.000 2.522 560 F HA 0.432 4.960 4.527 0.001 0.000 0.324 560 F C -1.723 174.116 175.800 0.066 0.000 1.077 560 F CA -2.523 55.580 58.000 0.172 0.000 0.944 560 F CB 1.426 40.468 39.000 0.070 0.000 1.175 560 F HN -0.228 nan 8.300 nan 0.000 0.468 561 P HA -0.246 nan 4.420 nan 0.000 0.220 561 P C 1.902 179.279 177.300 0.130 0.000 1.144 561 P CA 1.249 64.457 63.100 0.180 0.000 0.800 561 P CB -0.114 31.572 31.700 -0.023 0.000 0.772 562 F N 1.163 121.169 119.950 0.094 0.000 2.106 562 F HA -0.275 4.253 4.527 0.003 0.000 0.299 562 F C 2.060 177.714 175.800 -0.243 0.000 1.082 562 F CA 1.623 59.572 58.000 -0.085 0.000 1.244 562 F CB -1.179 37.777 39.000 -0.074 0.000 0.997 562 F HN -0.219 nan 8.300 nan 0.000 0.486 563 L N -0.059 120.803 121.223 -0.601 0.000 2.027 563 L HA -0.229 4.112 4.340 0.002 0.000 0.206 563 L C 2.080 178.698 176.870 -0.420 0.000 1.074 563 L CA 1.898 56.310 54.840 -0.713 0.000 0.745 563 L CB -0.891 40.693 42.059 -0.792 0.000 0.898 563 L HN 0.132 nan 8.230 nan 0.000 0.433 564 D N -0.184 120.124 120.400 -0.154 0.000 2.149 564 D HA -0.200 4.441 4.640 0.002 0.000 0.198 564 D C 2.045 178.235 176.300 -0.184 0.000 0.990 564 D CA 0.858 54.829 54.000 -0.048 0.000 0.839 564 D CB -0.130 40.725 40.800 0.091 0.000 0.948 564 D HN 0.079 nan 8.370 nan 0.000 0.460 565 L N 0.360 121.379 121.223 -0.340 0.000 2.156 565 L HA -0.064 4.277 4.340 0.002 0.000 0.208 565 L C 2.178 178.683 176.870 -0.609 0.000 1.095 565 L CA 0.670 55.158 54.840 -0.587 0.000 0.770 565 L CB -1.067 40.409 42.059 -0.971 0.000 0.914 565 L HN 0.254 nan 8.230 nan 0.000 0.439 566 C N -0.527 118.392 119.300 -0.635 0.000 2.429 566 C HA -0.125 4.336 4.460 0.002 0.000 0.277 566 C C 2.994 177.799 174.990 -0.309 0.000 1.262 566 C CA 0.613 59.309 59.018 -0.537 0.000 1.733 566 C CB -1.083 26.236 27.740 -0.702 0.000 2.010 566 C HN 0.604 nan 8.230 nan 0.000 0.483 567 A N -0.510 122.162 122.820 -0.247 0.000 1.978 567 A HA -0.240 4.081 4.320 0.002 0.000 0.220 567 A C 2.157 179.678 177.584 -0.104 0.000 1.170 567 A CA 2.045 53.998 52.037 -0.139 0.000 0.636 567 A CB -0.532 18.424 19.000 -0.073 0.000 0.810 567 A HN 0.647 nan 8.150 nan 0.000 0.448 568 M N -1.263 118.294 119.600 -0.071 0.000 2.102 568 M HA 0.052 4.533 4.480 0.002 0.000 0.259 568 M C 2.145 178.470 176.300 0.042 0.000 1.083 568 M CA 1.134 56.453 55.300 0.033 0.000 1.141 568 M CB -0.280 32.417 32.600 0.160 0.000 1.318 568 M HN 0.474 nan 8.290 nan 0.000 0.421 569 L N 0.278 121.565 121.223 0.107 0.000 2.082 569 L HA -0.347 3.994 4.340 0.002 0.000 0.223 569 L C 2.169 178.970 176.870 -0.115 0.000 1.086 569 L CA 1.901 56.787 54.840 0.078 0.000 0.793 569 L CB -0.498 41.588 42.059 0.045 0.000 0.896 569 L HN 0.219 nan 8.230 nan 0.000 0.441 570 V N -1.016 118.758 119.914 -0.233 0.000 2.270 570 V HA -0.323 3.798 4.120 0.002 0.000 0.245 570 V C 2.610 178.347 176.094 -0.596 0.000 1.043 570 V CA 1.905 63.891 62.300 -0.523 0.000 1.014 570 V CB -0.471 31.070 31.823 -0.472 0.000 0.645 570 V HN 0.607 nan 8.190 nan 0.000 0.447 571 C N -0.336 118.794 119.300 -0.282 0.000 2.403 571 C HA -0.190 4.271 4.460 0.002 0.000 0.277 571 C C 2.812 177.768 174.990 -0.058 0.000 1.248 571 C CA 1.076 60.021 59.018 -0.122 0.000 1.762 571 C CB -0.969 26.749 27.740 -0.036 0.000 2.014 571 C HN 0.453 nan 8.230 nan 0.000 0.486 572 K N 0.923 121.290 120.400 -0.054 0.000 1.985 572 K HA -0.000 4.321 4.320 0.002 0.000 0.210 572 K C 1.812 178.418 176.600 0.011 0.000 1.047 572 K CA 1.271 57.557 56.287 -0.001 0.000 0.932 572 K CB -0.923 31.588 32.500 0.018 0.000 0.716 572 K HN 0.449 nan 8.250 nan 0.000 0.439 573 L N -0.301 120.894 121.223 -0.047 0.000 2.189 573 L HA -0.158 4.183 4.340 0.002 0.000 0.214 573 L C 1.849 178.890 176.870 0.286 0.000 1.097 573 L CA 1.171 56.034 54.840 0.039 0.000 0.764 573 L CB -0.320 41.710 42.059 -0.049 0.000 0.900 573 L HN 0.172 nan 8.230 nan 0.000 0.436 574 F N -0.887 119.078 119.950 0.026 0.000 2.765 574 F HA 0.083 4.610 4.527 0.000 0.000 0.302 574 F C 1.274 177.084 175.800 0.017 0.000 1.111 574 F CA -0.737 57.275 58.000 0.021 0.000 1.359 574 F CB 0.277 39.288 39.000 0.020 0.000 1.097 574 F HN 0.147 nan 8.300 nan 0.000 0.577 575 S N 0.000 115.820 115.700 0.199 0.000 2.498 575 S HA 0.000 4.471 4.470 0.002 0.000 0.327 575 S CA 0.000 58.268 58.200 0.113 0.000 1.107 575 S CB 0.000 63.256 63.200 0.094 0.000 0.593 575 S HN 0.000 nan 8.310 nan 0.000 0.517