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 3kbh_1_G DATA FIRST_RESID 482 DATA SEQUENCE HTDINFTATA SFGGSCYVCK PHQVNISLNG NTSVcVRTSH FSIRYIYNRV DATA SEQUENCE KSGSPGDSSW HIYLKSGTcP FSFXXXXXXX XXXXIcFSTV EVPGScNFPL DATA SEQUENCE EATWHYTSYT IVGALYVTWS E 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 482 H HA 0.000 nan 4.556 nan 0.000 0.296 482 H C 0.000 175.319 175.328 -0.015 0.000 0.993 482 H CA 0.000 55.999 56.048 -0.082 0.000 1.023 482 H CB 0.000 29.666 29.762 -0.159 0.000 1.292 483 T N 1.227 115.785 114.554 0.006 0.000 2.833 483 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 483 T C -1.026 173.708 174.700 0.057 0.000 1.015 483 T CA -0.328 61.760 62.100 -0.020 0.000 0.963 483 T CB -0.007 68.921 68.868 0.100 0.000 0.955 483 T HN 0.616 nan 8.240 nan 0.000 0.449 484 D N 3.874 124.205 120.400 -0.115 0.000 2.348 484 D HA 0.521 5.161 4.640 -0.000 0.000 0.249 484 D C -0.166 176.098 176.300 -0.060 0.000 1.110 484 D CA -0.681 53.300 54.000 -0.032 0.000 0.967 484 D CB 0.817 41.586 40.800 -0.051 0.000 1.139 484 D HN 0.574 nan 8.370 nan 0.000 0.466 485 I N 0.908 121.409 120.570 -0.115 0.000 2.560 485 I HA 0.169 4.339 4.170 -0.000 0.000 0.278 485 I C -1.094 174.959 176.117 -0.106 0.000 1.089 485 I CA -1.120 60.093 61.300 -0.145 0.000 1.086 485 I CB 1.044 38.859 38.000 -0.309 0.000 1.202 485 I HN 0.205 nan 8.210 nan 0.000 0.471 486 N N 5.434 124.110 118.700 -0.041 0.000 2.427 486 N HA 0.043 4.783 4.740 -0.000 0.000 0.269 486 N C -0.656 174.899 175.510 0.074 0.000 1.235 486 N CA 0.102 53.153 53.050 0.002 0.000 0.934 486 N CB 0.210 38.686 38.487 -0.020 0.000 1.121 486 N HN 0.438 nan 8.380 nan 0.000 0.480 487 F N 2.914 122.856 119.950 -0.015 0.000 2.303 487 F HA 0.333 4.860 4.527 -0.000 0.000 0.368 487 F C -0.097 175.790 175.800 0.145 0.000 1.105 487 F CA -1.033 57.002 58.000 0.059 0.000 1.153 487 F CB -0.113 38.939 39.000 0.086 0.000 1.362 487 F HN 0.303 nan 8.300 nan 0.000 0.511 488 T N 2.860 117.247 114.554 -0.278 0.000 2.867 488 T HA 0.793 5.143 4.350 -0.000 0.000 0.282 488 T C -0.297 174.201 174.700 -0.338 0.000 1.000 488 T CA -0.692 61.230 62.100 -0.296 0.000 1.042 488 T CB 1.689 70.468 68.868 -0.149 0.000 0.973 488 T HN 0.824 nan 8.240 nan 0.000 0.465 489 A N 2.690 125.382 122.820 -0.213 0.000 2.409 489 A HA 0.626 4.946 4.320 -0.000 0.000 0.300 489 A C 0.162 177.749 177.584 0.005 0.000 1.273 489 A CA -0.809 51.192 52.037 -0.060 0.000 0.774 489 A CB 0.482 19.543 19.000 0.100 0.000 1.144 489 A HN 0.800 nan 8.150 nan 0.000 0.472 490 T N 2.020 116.535 114.554 -0.064 0.000 2.799 490 T HA 0.652 5.002 4.350 -0.000 0.000 0.286 490 T C 0.186 174.805 174.700 -0.136 0.000 0.973 490 T CA 0.118 62.155 62.100 -0.105 0.000 1.035 490 T CB 1.422 70.215 68.868 -0.125 0.000 0.932 490 T HN 1.055 nan 8.240 nan 0.000 0.469 491 A N 2.728 125.428 122.820 -0.200 0.000 2.365 491 A HA 0.832 5.152 4.320 -0.000 0.000 0.318 491 A C 0.150 177.282 177.584 -0.754 0.000 1.091 491 A CA -0.838 50.944 52.037 -0.424 0.000 0.763 491 A CB 1.223 20.010 19.000 -0.354 0.000 1.248 491 A HN 0.838 nan 8.150 nan 0.000 0.442 492 S N 0.090 115.257 115.700 -0.888 0.000 2.704 492 S HA 0.925 5.395 4.470 -0.000 0.000 0.305 492 S C -0.866 172.967 174.600 -1.278 0.000 1.107 492 S CA -0.552 57.091 58.200 -0.928 0.000 0.993 492 S CB 0.931 63.824 63.200 -0.511 0.000 1.110 492 S HN 0.539 nan 8.310 nan 0.000 0.534 493 F N -0.710 119.078 119.950 -0.269 0.000 2.569 493 F HA 0.738 5.265 4.527 0.000 0.000 0.312 493 F C 0.639 176.281 175.800 -0.263 0.000 1.109 493 F CA -0.191 57.539 58.000 -0.450 0.000 0.919 493 F CB 2.230 40.781 39.000 -0.749 0.000 1.211 493 F HN 1.137 nan 8.300 nan 0.000 0.446 494 G N 1.291 110.025 108.800 -0.110 0.000 2.740 494 G HA2 0.311 4.271 3.960 -0.000 0.000 0.267 494 G HA3 0.311 4.271 3.960 -0.000 0.000 0.267 494 G C 0.003 174.878 174.900 -0.041 0.000 0.971 494 G CA -0.485 44.611 45.100 -0.007 0.000 1.288 494 G HN 1.180 nan 8.290 nan 0.000 0.615 495 G N 0.808 109.462 108.800 -0.244 0.000 3.229 495 G HA2 0.562 4.522 3.960 -0.000 0.000 0.165 495 G HA3 0.562 4.522 3.960 -0.000 0.000 0.165 495 G C 1.891 176.706 174.900 -0.142 0.000 1.753 495 G CA 1.057 45.924 45.100 -0.388 0.000 1.054 495 G HN 1.731 nan 8.290 nan 0.000 0.544 496 S N -2.084 113.547 115.700 -0.115 0.000 2.447 496 S HA -0.048 4.422 4.470 -0.000 0.000 0.233 496 S C 0.909 175.500 174.600 -0.015 0.000 1.006 496 S CA 0.879 59.050 58.200 -0.048 0.000 0.957 496 S CB -0.729 62.446 63.200 -0.041 0.000 0.773 496 S HN 1.066 nan 8.310 nan 0.000 0.507 497 C N 1.096 120.393 119.300 -0.005 0.000 2.516 497 C HA 0.647 5.107 4.460 -0.000 0.000 0.338 497 C C -0.857 174.195 174.990 0.104 0.000 1.132 497 C CA -1.436 57.606 59.018 0.041 0.000 1.310 497 C CB 0.027 27.784 27.740 0.029 0.000 1.898 497 C HN 0.482 nan 8.230 nan 0.000 0.452 498 Y N 5.686 125.981 120.300 -0.009 0.000 2.346 498 Y HA 0.524 5.074 4.550 0.000 0.000 0.330 498 Y C 0.991 176.892 175.900 0.000 0.000 1.178 498 Y CA 1.442 59.577 58.100 0.058 0.000 1.331 498 Y CB 0.923 39.382 38.460 -0.002 0.000 1.253 498 Y HN 0.964 nan 8.280 nan 0.000 0.529 499 V N 2.431 122.676 119.914 0.552 0.000 0.387 499 V HA -0.460 3.660 4.120 -0.000 0.000 0.092 499 V C 2.056 178.303 176.094 0.254 0.000 2.735 499 V CA 1.214 63.570 62.300 0.094 0.000 3.811 499 V CB -1.790 29.758 31.823 -0.458 0.000 1.065 499 V HN 0.908 nan 8.190 nan 0.000 1.122 500 C N 1.176 120.619 119.300 0.238 0.000 2.413 500 C HA 0.026 4.486 4.460 -0.000 0.000 0.278 500 C C 1.152 176.333 174.990 0.317 0.000 1.224 500 C CA 2.108 61.245 59.018 0.199 0.000 1.732 500 C CB -1.045 26.765 27.740 0.117 0.000 2.050 500 C HN 0.809 nan 8.230 nan 0.000 0.463 501 K N -0.548 120.066 120.400 0.358 0.000 2.551 501 K HA 0.465 4.785 4.320 -0.000 0.000 0.269 501 K C -3.320 173.258 176.600 -0.036 0.000 0.949 501 K CA -1.369 55.074 56.287 0.260 0.000 0.849 501 K CB 1.030 33.586 32.500 0.092 0.000 1.411 501 K HN -0.177 nan 8.250 nan 0.000 0.432 502 P HA -0.067 nan 4.420 nan 0.000 0.270 502 P C -0.020 177.086 177.300 -0.323 0.000 1.223 502 P CA -0.074 62.631 63.100 -0.658 0.000 0.785 502 P CB 0.444 31.697 31.700 -0.744 0.000 0.923 503 H N 1.231 120.043 119.070 -0.431 0.000 2.253 503 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 503 H C 0.515 175.696 175.328 -0.246 0.000 1.064 503 H CA 1.745 57.627 56.048 -0.277 0.000 1.264 503 H CB 0.306 29.905 29.762 -0.271 0.000 1.371 503 H HN 0.488 nan 8.280 nan 0.000 0.493 504 Q N 0.014 119.760 119.800 -0.091 0.000 2.456 504 Q HA 0.492 4.832 4.340 -0.000 0.000 0.283 504 Q C -1.885 173.973 176.000 -0.236 0.000 1.084 504 Q CA -0.831 54.889 55.803 -0.137 0.000 0.801 504 Q CB 2.486 31.125 28.738 -0.165 0.000 1.434 504 Q HN 0.161 nan 8.270 nan 0.000 0.419 505 V N 3.066 122.884 119.914 -0.160 0.000 2.663 505 V HA 0.383 4.503 4.120 -0.000 0.000 0.286 505 V C -1.980 174.063 176.094 -0.084 0.000 1.085 505 V CA -0.696 61.516 62.300 -0.147 0.000 0.916 505 V CB 1.723 33.465 31.823 -0.136 0.000 1.039 505 V HN 0.831 nan 8.190 nan 0.000 0.453 506 N N 6.473 125.121 118.700 -0.087 0.000 2.430 506 N HA 0.549 5.289 4.740 -0.000 0.000 0.265 506 N C -0.543 174.946 175.510 -0.035 0.000 1.100 506 N CA 0.130 53.148 53.050 -0.053 0.000 0.961 506 N CB 1.249 39.698 38.487 -0.063 0.000 1.075 506 N HN 0.711 nan 8.380 nan 0.000 0.478 507 I N 0.368 120.942 120.570 0.008 0.000 2.377 507 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 507 I C 0.337 176.505 176.117 0.085 0.000 0.987 507 I CA -0.457 60.867 61.300 0.041 0.000 1.185 507 I CB 1.642 39.724 38.000 0.138 0.000 1.341 507 I HN 0.262 nan 8.210 nan 0.000 0.455 508 S N 6.063 121.814 115.700 0.084 0.000 2.543 508 S HA 0.569 5.039 4.470 -0.000 0.000 0.271 508 S C -1.418 173.305 174.600 0.205 0.000 1.148 508 S CA -0.543 57.723 58.200 0.110 0.000 0.914 508 S CB 1.169 64.385 63.200 0.027 0.000 1.096 508 S HN 0.373 nan 8.310 nan 0.000 0.471 509 L N 4.795 126.140 121.223 0.203 0.000 2.297 509 L HA 0.484 4.824 4.340 -0.000 0.000 0.277 509 L C 0.342 177.269 176.870 0.094 0.000 1.040 509 L CA 0.336 55.288 54.840 0.187 0.000 0.867 509 L CB -0.571 41.594 42.059 0.178 0.000 1.244 509 L HN 0.961 nan 8.230 nan 0.000 0.433 510 N N 3.337 122.074 118.700 0.062 0.000 2.688 510 N HA -0.247 4.493 4.740 -0.000 0.000 0.258 510 N C 1.273 176.798 175.510 0.024 0.000 1.016 510 N CA 0.628 53.694 53.050 0.026 0.000 0.747 510 N CB -0.528 37.969 38.487 0.017 0.000 0.895 510 N HN 1.021 nan 8.380 nan 0.000 0.543 511 G N -0.916 107.897 108.800 0.022 0.000 2.550 511 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.233 511 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.233 511 G C 0.198 175.113 174.900 0.024 0.000 1.170 511 G CA 0.835 45.943 45.100 0.013 0.000 0.693 511 G HN 0.640 nan 8.290 nan 0.000 0.512 512 N N -0.353 118.369 118.700 0.037 0.000 2.538 512 N HA 0.531 5.271 4.740 -0.000 0.000 0.292 512 N C 1.322 176.870 175.510 0.064 0.000 1.262 512 N CA 0.084 53.158 53.050 0.041 0.000 0.976 512 N CB 0.554 39.062 38.487 0.034 0.000 1.161 512 N HN 0.339 nan 8.380 nan 0.000 0.598 513 T N -3.449 111.142 114.554 0.062 0.000 3.060 513 T HA 0.164 4.514 4.350 -0.000 0.000 0.249 513 T C 0.111 174.868 174.700 0.095 0.000 1.079 513 T CA -0.164 61.983 62.100 0.078 0.000 1.013 513 T CB -0.337 68.561 68.868 0.050 0.000 0.975 513 T HN 0.492 nan 8.240 nan 0.000 0.518 514 S N -0.617 115.139 115.700 0.093 0.000 2.547 514 S HA 0.671 5.141 4.470 -0.000 0.000 0.270 514 S C -1.646 173.026 174.600 0.121 0.000 1.150 514 S CA -0.815 57.452 58.200 0.113 0.000 0.850 514 S CB 2.011 65.255 63.200 0.073 0.000 1.118 514 S HN 0.219 nan 8.310 nan 0.000 0.461 515 V N 1.283 121.301 119.914 0.174 0.000 2.612 515 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 515 V C -0.963 175.261 176.094 0.217 0.000 1.059 515 V CA -0.420 61.986 62.300 0.176 0.000 0.886 515 V CB 1.118 33.038 31.823 0.160 0.000 1.007 515 V HN 1.264 nan 8.190 nan 0.000 0.426 516 c N 5.967 124.650 118.600 0.138 0.000 2.319 516 c HA 0.608 5.178 4.570 -0.000 0.000 0.335 516 c C 0.354 174.519 174.090 0.125 0.000 1.274 516 c CA -0.866 55.529 56.329 0.111 0.000 1.806 516 c CB 1.079 43.621 42.510 0.053 0.000 2.329 516 c HN 0.649 nan 8.230 nan 0.000 0.524 517 V N 5.298 125.299 119.914 0.145 0.000 2.583 517 V HA 0.272 4.392 4.120 -0.000 0.000 0.287 517 V C 0.908 177.037 176.094 0.059 0.000 1.051 517 V CA 0.207 62.595 62.300 0.146 0.000 1.010 517 V CB 0.780 32.721 31.823 0.196 0.000 0.988 517 V HN 0.905 nan 8.190 nan 0.000 0.478 518 R N 1.271 121.801 120.500 0.050 0.000 2.509 518 R HA 0.164 4.504 4.340 -0.000 0.000 0.297 518 R C 0.480 176.782 176.300 0.003 0.000 0.951 518 R CA 0.101 56.213 56.100 0.020 0.000 1.103 518 R CB 1.015 31.328 30.300 0.022 0.000 1.283 518 R HN 0.698 nan 8.270 nan 0.000 0.534 519 T N -0.279 114.276 114.554 0.002 0.000 2.991 519 T HA 0.253 4.603 4.350 -0.000 0.000 0.347 519 T C -0.361 174.291 174.700 -0.079 0.000 1.122 519 T CA -0.301 61.782 62.100 -0.029 0.000 1.062 519 T CB 1.071 69.930 68.868 -0.016 0.000 1.043 519 T HN -0.035 nan 8.240 nan 0.000 0.491 520 S N 4.811 120.463 115.700 -0.080 0.000 2.558 520 S HA 0.184 4.654 4.470 -0.000 0.000 0.287 520 S C 0.110 174.658 174.600 -0.086 0.000 1.321 520 S CA 0.494 58.642 58.200 -0.086 0.000 1.048 520 S CB -0.292 62.886 63.200 -0.037 0.000 0.844 520 S HN 1.200 nan 8.310 nan 0.000 0.512 521 H N 1.143 120.109 119.070 -0.175 0.000 3.560 521 H HA -0.198 4.358 4.556 -0.000 0.000 0.252 521 H C -0.792 174.543 175.328 0.012 0.000 0.639 521 H CA 1.125 57.080 56.048 -0.154 0.000 0.748 521 H CB -1.827 27.860 29.762 -0.124 0.000 1.285 521 H HN 0.532 nan 8.280 nan 0.000 0.282 522 F N -0.166 119.786 119.950 0.003 0.000 3.168 522 F HA 0.872 5.399 4.527 0.000 0.000 0.330 522 F C -1.056 174.778 175.800 0.056 0.000 1.220 522 F CA -1.446 56.630 58.000 0.127 0.000 0.960 522 F CB 0.712 39.794 39.000 0.138 0.000 1.501 522 F HN 0.690 nan 8.300 nan 0.000 0.521 523 S N 1.445 117.184 115.700 0.066 0.000 2.562 523 S HA 0.637 5.107 4.470 -0.000 0.000 0.274 523 S C -1.706 172.631 174.600 -0.439 0.000 1.160 523 S CA -0.490 57.603 58.200 -0.178 0.000 0.933 523 S CB 1.934 65.179 63.200 0.075 0.000 1.100 523 S HN 0.759 nan 8.310 nan 0.000 0.468 524 I N 3.895 124.123 120.570 -0.570 0.000 2.545 524 I HA 0.626 4.796 4.170 -0.000 0.000 0.292 524 I C -0.936 175.014 176.117 -0.279 0.000 1.040 524 I CA -0.748 60.218 61.300 -0.557 0.000 1.068 524 I CB 1.662 39.091 38.000 -0.951 0.000 1.251 524 I HN 0.899 nan 8.210 nan 0.000 0.424 525 R N 5.835 126.288 120.500 -0.079 0.000 2.771 525 R HA 0.372 4.712 4.340 -0.000 0.000 0.274 525 R C -2.186 174.319 176.300 0.342 0.000 0.987 525 R CA -0.772 55.413 56.100 0.141 0.000 0.908 525 R CB 1.858 32.200 30.300 0.070 0.000 1.213 525 R HN 0.530 nan 8.270 nan 0.000 0.468 526 Y N 3.522 124.022 120.300 0.334 0.000 2.434 526 Y HA 0.445 4.995 4.550 -0.000 0.000 0.341 526 Y C -0.971 174.993 175.900 0.107 0.000 0.965 526 Y CA -1.152 57.114 58.100 0.276 0.000 1.205 526 Y CB 0.622 39.247 38.460 0.275 0.000 1.121 526 Y HN 0.567 nan 8.280 nan 0.000 0.507 527 I N 7.484 127.813 120.570 -0.401 0.000 2.365 527 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 527 I C -1.054 174.645 176.117 -0.696 0.000 1.004 527 I CA -0.849 60.170 61.300 -0.470 0.000 1.311 527 I CB 0.777 38.643 38.000 -0.224 0.000 1.401 527 I HN 0.570 nan 8.210 nan 0.000 0.491 528 Y N 6.722 126.616 120.300 -0.676 0.000 2.328 528 Y HA 0.489 5.039 4.550 -0.000 0.000 0.337 528 Y C -0.992 174.808 175.900 -0.167 0.000 0.966 528 Y CA -1.370 56.489 58.100 -0.402 0.000 1.136 528 Y CB 0.922 39.237 38.460 -0.240 0.000 1.170 528 Y HN 0.470 nan 8.280 nan 0.000 0.470 529 N N 6.264 124.718 118.700 -0.410 0.000 2.483 529 N HA 0.351 5.091 4.740 -0.000 0.000 0.267 529 N C -1.113 174.145 175.510 -0.419 0.000 0.998 529 N CA -0.575 52.236 53.050 -0.397 0.000 0.918 529 N CB 1.336 39.694 38.487 -0.214 0.000 1.215 529 N HN 0.620 nan 8.380 nan 0.000 0.500 530 R N 0.746 121.001 120.500 -0.408 0.000 2.254 530 R HA 0.360 4.700 4.340 -0.000 0.000 0.318 530 R C -0.109 176.170 176.300 -0.035 0.000 1.031 530 R CA -0.760 55.273 56.100 -0.111 0.000 0.905 530 R CB 1.037 31.369 30.300 0.052 0.000 1.050 530 R HN 0.240 nan 8.270 nan 0.000 0.456 531 V N 1.699 121.588 119.914 -0.042 0.000 2.455 531 V HA 0.151 4.271 4.120 -0.000 0.000 0.273 531 V C 0.551 176.685 176.094 0.067 0.000 1.045 531 V CA -1.089 61.188 62.300 -0.038 0.000 0.976 531 V CB 0.497 32.250 31.823 -0.116 0.000 0.993 531 V HN 0.568 nan 8.190 nan 0.000 0.475 532 K N 3.476 123.904 120.400 0.047 0.000 2.548 532 K HA -0.060 4.260 4.320 -0.000 0.000 0.277 532 K C 1.225 177.885 176.600 0.099 0.000 1.001 532 K CA 0.999 57.329 56.287 0.072 0.000 1.102 532 K CB 0.417 32.938 32.500 0.034 0.000 0.848 532 K HN 1.060 nan 8.250 nan 0.000 0.487 533 S N 1.580 117.371 115.700 0.151 0.000 2.613 533 S HA 0.164 4.634 4.470 -0.000 0.000 0.235 533 S C 1.236 175.919 174.600 0.138 0.000 1.073 533 S CA 0.673 58.978 58.200 0.175 0.000 0.899 533 S CB 0.602 63.985 63.200 0.304 0.000 0.818 533 S HN 0.869 nan 8.310 nan 0.000 0.484 534 G N 1.019 109.891 108.800 0.119 0.000 2.336 534 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.194 534 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.194 534 G C 0.090 175.034 174.900 0.073 0.000 0.999 534 G CA 0.131 45.280 45.100 0.081 0.000 0.669 534 G HN 1.496 nan 8.290 nan 0.000 0.482 535 S N 0.043 115.803 115.700 0.100 0.000 2.568 535 S HA 0.749 5.219 4.470 -0.000 0.000 0.302 535 S C -2.147 172.495 174.600 0.069 0.000 1.082 535 S CA -1.166 57.069 58.200 0.058 0.000 1.009 535 S CB 2.818 66.022 63.200 0.006 0.000 1.069 535 S HN -0.045 nan 8.310 nan 0.000 0.500 536 P HA 0.201 nan 4.420 nan 0.000 0.258 536 P C 1.253 178.597 177.300 0.073 0.000 1.319 536 P CA 0.206 63.334 63.100 0.047 0.000 0.785 536 P CB -0.523 31.191 31.700 0.024 0.000 1.252 537 G N -0.068 108.788 108.800 0.094 0.000 2.394 537 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 537 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 537 G C 0.367 175.492 174.900 0.375 0.000 1.165 537 G CA 0.104 45.330 45.100 0.209 0.000 0.784 537 G HN 0.222 nan 8.290 nan 0.000 0.535 538 D N 0.074 120.623 120.400 0.249 0.000 2.390 538 D HA 0.237 4.877 4.640 -0.000 0.000 0.236 538 D C 1.438 177.762 176.300 0.039 0.000 1.189 538 D CA 1.382 55.387 54.000 0.008 0.000 0.887 538 D CB 0.963 41.747 40.800 -0.027 0.000 1.198 538 D HN 0.459 nan 8.370 nan 0.000 0.444 539 S N -1.286 114.414 115.700 0.000 0.000 2.154 539 S HA -0.237 4.233 4.470 -0.000 0.000 0.247 539 S C 1.040 175.591 174.600 -0.082 0.000 1.170 539 S CA 1.118 59.331 58.200 0.022 0.000 1.419 539 S CB -1.826 61.406 63.200 0.055 0.000 1.768 539 S HN 0.339 nan 8.310 nan 0.000 0.587 540 S N -0.442 115.141 115.700 -0.194 0.000 2.539 540 S HA 0.336 4.806 4.470 -0.000 0.000 0.221 540 S C -0.126 173.923 174.600 -0.919 0.000 0.987 540 S CA -0.279 57.610 58.200 -0.519 0.000 0.929 540 S CB -0.145 62.721 63.200 -0.557 0.000 0.832 540 S HN 0.621 nan 8.310 nan 0.000 0.492 541 W N 2.690 123.668 121.300 -0.537 0.000 2.316 541 W HA 0.407 5.067 4.660 0.000 0.000 0.308 541 W C -0.324 175.986 176.519 -0.349 0.000 1.106 541 W CA -0.439 56.701 57.345 -0.340 0.000 1.262 541 W CB 0.478 29.719 29.460 -0.365 0.000 1.233 541 W HN 0.240 nan 8.180 nan 0.000 0.447 542 H N 4.173 123.433 119.070 0.317 0.000 2.547 542 H HA 0.513 5.069 4.556 -0.000 0.000 0.342 542 H C -0.460 174.830 175.328 -0.063 0.000 1.048 542 H CA -0.778 55.364 56.048 0.156 0.000 1.204 542 H CB 1.539 31.355 29.762 0.089 0.000 1.493 542 H HN 0.175 nan 8.280 nan 0.000 0.511 543 I N 4.556 124.864 120.570 -0.437 0.000 2.389 543 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 543 I C -1.055 174.808 176.117 -0.424 0.000 0.999 543 I CA -0.925 60.013 61.300 -0.603 0.000 1.129 543 I CB 0.656 38.293 38.000 -0.604 0.000 1.288 543 I HN 0.581 nan 8.210 nan 0.000 0.444 544 Y N 5.718 125.954 120.300 -0.107 0.000 2.669 544 Y HA 0.799 5.349 4.550 -0.000 0.000 0.335 544 Y C -1.138 174.629 175.900 -0.222 0.000 1.116 544 Y CA -1.785 56.265 58.100 -0.084 0.000 1.081 544 Y CB 1.070 39.528 38.460 -0.004 0.000 1.297 544 Y HN 0.371 nan 8.280 nan 0.000 0.484 545 L N 0.332 121.514 121.223 -0.068 0.000 2.341 545 L HA 0.719 5.059 4.340 -0.000 0.000 0.278 545 L C -0.688 176.234 176.870 0.087 0.000 1.005 545 L CA -1.110 53.682 54.840 -0.080 0.000 0.818 545 L CB 1.972 43.864 42.059 -0.278 0.000 1.259 545 L HN 0.686 nan 8.230 nan 0.000 0.418 546 K N 1.621 122.115 120.400 0.156 0.000 2.143 546 K HA 0.271 4.591 4.320 -0.000 0.000 0.239 546 K C 0.629 177.286 176.600 0.094 0.000 1.048 546 K CA -0.192 56.165 56.287 0.117 0.000 0.867 546 K CB 0.487 33.046 32.500 0.097 0.000 1.088 546 K HN 0.884 nan 8.250 nan 0.000 0.510 547 S N -1.345 114.390 115.700 0.059 0.000 2.713 547 S HA 0.731 5.201 4.470 -0.000 0.000 0.277 547 S C 0.413 174.955 174.600 -0.097 0.000 1.168 547 S CA -0.132 58.099 58.200 0.052 0.000 0.994 547 S CB 1.533 64.751 63.200 0.031 0.000 1.054 547 S HN 0.823 nan 8.310 nan 0.000 0.555 548 G N -0.505 108.134 108.800 -0.268 0.000 2.637 548 G HA2 0.255 4.215 3.960 -0.000 0.000 0.112 548 G HA3 0.255 4.215 3.960 -0.000 0.000 0.112 548 G C 0.458 175.128 174.900 -0.383 0.000 1.181 548 G CA 0.200 45.126 45.100 -0.290 0.000 1.150 548 G HN 0.610 nan 8.290 nan 0.000 0.561 549 T N 0.284 114.597 114.554 -0.402 0.000 2.792 549 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 549 T C 1.066 175.596 174.700 -0.282 0.000 1.059 549 T CA 1.930 63.852 62.100 -0.296 0.000 1.136 549 T CB -1.051 67.669 68.868 -0.247 0.000 0.846 549 T HN 1.024 nan 8.240 nan 0.000 0.489 550 c N -1.412 116.913 118.600 -0.458 0.000 3.044 550 c HA 0.658 5.228 4.570 -0.000 0.000 0.315 550 c C -1.574 172.261 174.090 -0.424 0.000 1.320 550 c CA -2.227 53.868 56.329 -0.390 0.000 1.582 550 c CB 0.964 43.186 42.510 -0.480 0.000 2.039 550 c HN 0.050 nan 8.230 nan 0.000 0.466 551 P HA -0.040 nan 4.420 nan 0.000 0.210 551 P C 0.542 177.833 177.300 -0.015 0.000 1.185 551 P CA 1.044 64.106 63.100 -0.064 0.000 0.924 551 P CB -0.243 31.537 31.700 0.133 0.000 0.786 552 F N -1.726 118.363 119.950 0.232 0.000 2.535 552 F HA 0.350 4.877 4.527 0.000 0.000 0.332 552 F C 1.472 177.547 175.800 0.457 0.000 1.208 552 F CA -0.285 57.887 58.000 0.286 0.000 1.330 552 F CB -0.459 38.708 39.000 0.278 0.000 1.167 552 F HN -0.206 nan 8.300 nan 0.000 0.597 553 S N 0.086 116.142 115.700 0.594 0.000 2.893 553 S HA 0.444 4.914 4.470 -0.000 0.000 0.258 553 S C -0.730 174.246 174.600 0.626 0.000 1.034 553 S CA -0.324 58.275 58.200 0.664 0.000 1.167 553 S CB -0.749 62.709 63.200 0.431 0.000 1.137 553 S HN 0.688 nan 8.310 nan 0.000 0.650 567 c N 4.071 122.487 118.600 -0.307 0.000 2.848 567 c HA 0.804 5.374 4.570 -0.000 0.000 0.317 567 c C -0.622 173.120 174.090 -0.579 0.000 1.260 567 c CA -0.629 55.534 56.329 -0.276 0.000 1.656 567 c CB 1.762 44.208 42.510 -0.108 0.000 2.174 567 c HN 0.521 nan 8.230 nan 0.000 0.479 568 F N 0.487 120.450 119.950 0.022 0.000 2.593 568 F HA 0.719 5.246 4.527 -0.000 0.000 0.320 568 F C 0.375 176.190 175.800 0.024 0.000 1.060 568 F CA -0.454 57.552 58.000 0.009 0.000 0.940 568 F CB 1.703 40.693 39.000 -0.018 0.000 1.268 568 F HN 0.473 nan 8.300 nan 0.000 0.475 569 S N 0.323 116.168 115.700 0.242 0.000 2.582 569 S HA 0.311 4.781 4.470 -0.000 0.000 0.296 569 S C -0.924 173.803 174.600 0.211 0.000 1.118 569 S CA -0.697 57.602 58.200 0.165 0.000 0.947 569 S CB 0.892 64.130 63.200 0.065 0.000 1.131 569 S HN 0.639 nan 8.310 nan 0.000 0.453 570 T N 2.691 117.363 114.554 0.198 0.000 2.908 570 T HA 0.388 4.738 4.350 -0.000 0.000 0.325 570 T C 0.327 175.022 174.700 -0.008 0.000 1.092 570 T CA 0.710 62.921 62.100 0.186 0.000 1.125 570 T CB 0.462 69.427 68.868 0.162 0.000 1.016 570 T HN 1.397 nan 8.240 nan 0.000 0.550 571 V N 1.444 121.275 119.914 -0.139 0.000 3.620 571 V HA -0.166 3.954 4.120 -0.000 0.000 0.517 571 V C 0.265 175.817 176.094 -0.904 0.000 0.682 571 V CA -0.036 62.032 62.300 -0.387 0.000 2.072 571 V CB 0.070 31.784 31.823 -0.182 0.000 2.489 571 V HN 1.010 nan 8.190 nan 0.000 0.513 572 E N 3.361 123.087 120.200 -0.789 0.000 2.344 572 E HA 0.453 4.803 4.350 -0.000 0.000 0.270 572 E C -0.505 175.901 176.600 -0.324 0.000 1.021 572 E CA -0.208 55.765 56.400 -0.711 0.000 0.887 572 E CB 1.450 30.986 29.700 -0.273 0.000 0.997 572 E HN 0.541 nan 8.360 nan 0.000 0.429 573 V N 4.779 124.578 119.914 -0.191 0.000 2.577 573 V HA 0.226 4.346 4.120 -0.000 0.000 0.303 573 V C -2.289 173.805 176.094 0.000 0.000 1.042 573 V CA -2.247 60.011 62.300 -0.070 0.000 0.872 573 V CB 1.612 33.397 31.823 -0.064 0.000 0.998 573 V HN 0.590 nan 8.190 nan 0.000 0.423 574 P HA 0.157 nan 4.420 nan 0.000 0.260 574 P C 0.796 178.141 177.300 0.075 0.000 1.172 574 P CA 1.552 64.682 63.100 0.049 0.000 0.760 574 P CB 0.261 31.989 31.700 0.047 0.000 0.773 575 G N 2.098 110.971 108.800 0.120 0.000 2.326 575 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.286 575 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.286 575 G C 0.488 175.369 174.900 -0.032 0.000 1.096 575 G CA 0.183 45.424 45.100 0.235 0.000 1.003 575 G HN 0.675 nan 8.290 nan 0.000 0.503 576 S N -1.873 113.807 115.700 -0.033 0.000 2.301 576 S HA 0.699 5.169 4.470 -0.000 0.000 0.245 576 S C 1.143 175.634 174.600 -0.182 0.000 1.191 576 S CA 0.245 58.352 58.200 -0.155 0.000 1.032 576 S CB 1.932 65.207 63.200 0.124 0.000 1.104 576 S HN 1.362 nan 8.310 nan 0.000 0.453 577 c N 0.978 119.457 118.600 -0.202 0.000 3.957 577 c HA 0.364 4.934 4.570 -0.000 0.000 0.334 577 c C -0.360 173.458 174.090 -0.452 0.000 2.788 577 c CA -0.687 55.461 56.329 -0.302 0.000 1.526 577 c CB -2.078 40.288 42.510 -0.239 0.000 2.975 577 c HN 0.870 nan 8.230 nan 0.000 0.374 578 N N 1.614 120.037 118.700 -0.462 0.000 2.220 578 N HA -0.175 4.565 4.740 -0.000 0.000 0.294 578 N C -0.824 174.431 175.510 -0.424 0.000 1.243 578 N CA 0.664 53.389 53.050 -0.543 0.000 0.936 578 N CB -0.222 37.988 38.487 -0.461 0.000 1.228 578 N HN 0.547 nan 8.380 nan 0.000 0.527 579 F N 2.875 122.701 119.950 -0.206 0.000 2.464 579 F HA 0.207 4.734 4.527 -0.000 0.000 0.353 579 F C -1.478 174.241 175.800 -0.135 0.000 1.191 579 F CA -1.991 55.936 58.000 -0.121 0.000 1.147 579 F CB 0.418 39.402 39.000 -0.027 0.000 1.294 579 F HN 0.246 nan 8.300 nan 0.000 0.583 580 P HA 0.123 nan 4.420 nan 0.000 0.279 580 P C -0.742 176.566 177.300 0.012 0.000 1.239 580 P CA -0.416 62.669 63.100 -0.025 0.000 0.789 580 P CB 1.915 33.585 31.700 -0.051 0.000 0.933 581 L N 2.600 123.831 121.223 0.014 0.000 2.265 581 L HA 0.331 4.671 4.340 -0.000 0.000 0.288 581 L C 0.486 177.304 176.870 -0.087 0.000 1.058 581 L CA -0.108 54.706 54.840 -0.043 0.000 0.809 581 L CB 0.379 42.443 42.059 0.009 0.000 1.179 581 L HN 0.394 nan 8.230 nan 0.000 0.429 582 E N 3.672 123.744 120.200 -0.214 0.000 2.171 582 E HA 0.720 5.070 4.350 -0.000 0.000 0.271 582 E C -1.341 174.982 176.600 -0.462 0.000 0.916 582 E CA -0.783 55.469 56.400 -0.246 0.000 0.774 582 E CB 1.416 31.043 29.700 -0.121 0.000 1.128 582 E HN 0.693 nan 8.360 nan 0.000 0.403 583 A N 3.569 126.300 122.820 -0.148 0.000 2.331 583 A HA 0.603 4.923 4.320 -0.000 0.000 0.320 583 A C -0.645 177.073 177.584 0.223 0.000 1.138 583 A CA -0.512 51.520 52.037 -0.009 0.000 0.790 583 A CB 1.948 20.983 19.000 0.057 0.000 1.206 583 A HN 0.501 nan 8.150 nan 0.000 0.470 584 T N 1.653 116.356 114.554 0.249 0.000 2.952 584 T HA 0.454 4.804 4.350 -0.000 0.000 0.305 584 T C -1.886 172.564 174.700 -0.417 0.000 1.064 584 T CA -0.162 61.893 62.100 -0.075 0.000 1.008 584 T CB 0.642 69.270 68.868 -0.401 0.000 1.078 584 T HN 0.661 nan 8.240 nan 0.000 0.459 585 W N 6.483 127.141 121.300 -1.069 0.000 2.317 585 W HA 0.391 5.051 4.660 -0.000 0.000 0.327 585 W C 0.885 177.068 176.519 -0.561 0.000 1.036 585 W CA -0.131 56.437 57.345 -1.294 0.000 1.419 585 W CB -0.501 27.980 29.460 -1.632 0.000 1.253 585 W HN 1.008 nan 8.180 nan 0.000 0.392 586 H N 5.406 123.781 119.070 -1.159 0.000 2.899 586 H HA -0.317 4.239 4.556 -0.000 0.000 0.282 586 H C -0.078 175.101 175.328 -0.247 0.000 1.198 586 H CA 1.608 57.154 56.048 -0.837 0.000 1.140 586 H CB -1.222 27.577 29.762 -1.606 0.000 1.317 586 H HN 0.854 nan 8.280 nan 0.000 0.375 587 Y N -2.642 117.444 120.300 -0.358 0.000 4.177 587 Y HA -0.344 4.206 4.550 -0.000 0.000 0.227 587 Y C 1.633 177.352 175.900 -0.302 0.000 1.154 587 Y CA 1.324 59.215 58.100 -0.348 0.000 1.887 587 Y CB -2.262 36.092 38.460 -0.176 0.000 1.594 587 Y HN 0.398 nan 8.280 nan 0.000 0.668 588 T N -2.227 112.219 114.554 -0.181 0.000 2.837 588 T HA 0.057 4.407 4.350 -0.000 0.000 0.242 588 T C 0.985 175.623 174.700 -0.102 0.000 1.044 588 T CA 0.592 62.671 62.100 -0.035 0.000 1.202 588 T CB -0.198 68.740 68.868 0.116 0.000 0.905 588 T HN 0.431 nan 8.240 nan 0.000 0.413 589 S N 0.973 116.588 115.700 -0.142 0.000 2.525 589 S HA 0.623 5.093 4.470 -0.000 0.000 0.290 589 S C -1.419 173.022 174.600 -0.267 0.000 1.152 589 S CA -0.943 57.206 58.200 -0.084 0.000 1.072 589 S CB 0.425 63.649 63.200 0.040 0.000 1.027 589 S HN 0.348 nan 8.310 nan 0.000 0.500 590 Y N 0.690 121.053 120.300 0.105 0.000 2.409 590 Y HA 0.699 5.249 4.550 -0.000 0.000 0.339 590 Y C 0.680 176.642 175.900 0.105 0.000 1.033 590 Y CA -0.633 57.531 58.100 0.107 0.000 1.094 590 Y CB 2.373 40.898 38.460 0.107 0.000 1.210 590 Y HN 0.862 nan 8.280 nan 0.000 0.456 591 T N 2.900 117.603 114.554 0.248 0.000 3.237 591 T HA 0.506 4.856 4.350 -0.000 0.000 0.319 591 T C -1.264 173.502 174.700 0.109 0.000 1.037 591 T CA -0.786 61.413 62.100 0.165 0.000 1.048 591 T CB 0.090 69.053 68.868 0.158 0.000 1.081 591 T HN 0.591 nan 8.240 nan 0.000 0.455 592 I N 4.215 124.833 120.570 0.079 0.000 2.363 592 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 592 I C 0.983 177.120 176.117 0.034 0.000 1.075 592 I CA -0.429 60.897 61.300 0.043 0.000 1.333 592 I CB 0.999 39.022 38.000 0.037 0.000 1.415 592 I HN 0.430 nan 8.210 nan 0.000 0.502 593 V N 3.560 123.482 119.914 0.013 0.000 3.577 593 V HA 0.790 4.910 4.120 -0.000 0.000 0.294 593 V C 0.927 177.046 176.094 0.042 0.000 1.317 593 V CA 0.428 62.736 62.300 0.013 0.000 1.169 593 V CB -1.833 29.977 31.823 -0.021 0.000 1.011 593 V HN 1.323 nan 8.190 nan 0.000 0.426 594 G N -1.092 107.747 108.800 0.066 0.000 2.339 594 G HA2 0.630 4.590 3.960 -0.000 0.000 0.275 594 G HA3 0.630 4.590 3.960 -0.000 0.000 0.275 594 G C -0.995 173.986 174.900 0.135 0.000 1.323 594 G CA 0.175 45.349 45.100 0.124 0.000 0.927 594 G HN 1.404 nan 8.290 nan 0.000 0.486 595 A N -1.506 121.446 122.820 0.221 0.000 2.610 595 A HA 0.861 5.181 4.320 -0.000 0.000 0.291 595 A C -1.790 175.937 177.584 0.238 0.000 1.086 595 A CA -0.106 52.011 52.037 0.132 0.000 0.677 595 A CB 1.680 20.571 19.000 -0.181 0.000 1.278 595 A HN 2.309 nan 8.150 nan 0.000 0.414 596 L N 0.930 122.204 121.223 0.085 0.000 2.276 596 L HA 0.678 5.018 4.340 -0.000 0.000 0.286 596 L C -1.623 175.301 176.870 0.090 0.000 1.024 596 L CA -0.337 54.510 54.840 0.012 0.000 0.826 596 L CB -0.073 41.708 42.059 -0.463 0.000 1.211 596 L HN 0.540 nan 8.230 nan 0.000 0.422 597 Y N 4.320 124.654 120.300 0.058 0.000 2.313 597 Y HA 0.618 5.168 4.550 0.000 0.000 0.332 597 Y C 0.227 176.120 175.900 -0.011 0.000 1.071 597 Y CA -0.699 57.411 58.100 0.016 0.000 1.169 597 Y CB 1.538 39.987 38.460 -0.018 0.000 1.192 597 Y HN 0.392 nan 8.280 nan 0.000 0.487 598 V N 1.942 121.873 119.914 0.029 0.000 2.815 598 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 598 V C -0.295 175.505 176.094 -0.490 0.000 1.064 598 V CA -0.850 61.353 62.300 -0.161 0.000 0.952 598 V CB 2.136 33.987 31.823 0.046 0.000 1.020 598 V HN 0.751 nan 8.190 nan 0.000 0.439 599 T N 4.201 118.399 114.554 -0.594 0.000 3.050 599 T HA 0.440 4.790 4.350 -0.000 0.000 0.310 599 T C -0.681 173.760 174.700 -0.432 0.000 0.978 599 T CA -0.523 61.105 62.100 -0.786 0.000 1.013 599 T CB 0.271 68.880 68.868 -0.433 0.000 1.000 599 T HN 0.704 nan 8.240 nan 0.000 0.447 600 W N 2.552 123.858 121.300 0.010 0.000 2.181 600 W HA 0.679 5.339 4.660 -0.000 0.000 0.415 600 W C 0.757 177.267 176.519 -0.016 0.000 1.689 600 W CA -1.160 56.178 57.345 -0.012 0.000 1.859 600 W CB 0.482 29.971 29.460 0.049 0.000 1.425 600 W HN 0.556 nan 8.180 nan 0.000 0.713 601 S N -1.469 114.448 115.700 0.362 0.000 2.099 601 S HA 0.068 4.538 4.470 -0.000 0.000 0.253 601 S C -0.452 174.184 174.600 0.060 0.000 0.937 601 S CA 0.315 58.618 58.200 0.172 0.000 1.507 601 S CB -0.287 62.983 63.200 0.116 0.000 1.110 601 S HN 0.655 nan 8.310 nan 0.000 0.532 602 E N 0.000 120.235 120.200 0.059 0.000 2.725 602 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 602 E CA 0.000 56.402 56.400 0.004 0.000 0.976 602 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 602 E HN 0.000 nan 8.360 nan 0.000 0.440