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 1d1k_1_E DATA FIRST_RESID 501 DATA SEQUENCE TPDcVTGKVE YTKYNDEDTF TVKVGDKELF TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 501 T HA 0.000 nan 4.350 nan 0.000 0.000 501 T C 0.000 174.687 174.700 -0.022 0.000 0.000 501 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 501 T CB 0.000 68.860 68.868 -0.014 0.000 0.000 502 P HA 0.375 nan 4.420 nan 0.000 0.275 502 P C -0.867 176.406 177.300 -0.044 0.000 1.228 502 P CA -0.329 62.753 63.100 -0.029 0.000 0.786 502 P CB 0.626 32.313 31.700 -0.022 0.000 0.927 503 D N 0.827 121.197 120.400 -0.050 0.000 2.424 503 D HA 0.005 4.630 4.640 -0.026 0.000 0.244 503 D C 0.967 177.222 176.300 -0.074 0.000 1.134 503 D CA -0.129 53.829 54.000 -0.069 0.000 0.881 503 D CB 0.633 41.394 40.800 -0.064 0.000 1.191 503 D HN 0.361 nan 8.370 nan 0.000 0.445 504 c N 2.651 121.190 118.600 -0.102 0.000 2.426 504 c HA 0.334 4.888 4.570 -0.026 0.000 0.318 504 c C 0.203 174.228 174.090 -0.109 0.000 1.451 504 c CA 0.385 56.652 56.329 -0.102 0.000 2.090 504 c CB -0.041 42.391 42.510 -0.131 0.000 2.151 504 c HN 0.523 nan 8.230 nan 0.000 0.608 505 V N -0.570 119.257 119.914 -0.144 0.000 3.049 505 V HA 0.730 4.834 4.120 -0.026 0.000 0.309 505 V C -0.856 175.150 176.094 -0.147 0.000 1.148 505 V CA -0.117 62.101 62.300 -0.136 0.000 0.990 505 V CB 1.230 32.961 31.823 -0.152 0.000 1.039 505 V HN 0.319 nan 8.190 nan 0.000 0.430 506 T N 1.594 116.078 114.554 -0.116 0.000 2.916 506 T HA 0.951 5.286 4.350 -0.026 0.000 0.298 506 T C 0.051 174.696 174.700 -0.091 0.000 1.031 506 T CA 0.180 62.215 62.100 -0.109 0.000 0.993 506 T CB 1.390 70.208 68.868 -0.084 0.000 1.045 506 T HN 1.858 nan 8.240 nan 0.000 0.454 507 G N 2.010 110.756 108.800 -0.090 0.000 2.343 507 G HA2 0.324 4.268 3.960 -0.026 0.000 0.289 507 G HA3 0.324 4.268 3.960 -0.026 0.000 0.289 507 G C -1.998 172.864 174.900 -0.063 0.000 1.295 507 G CA -0.986 44.073 45.100 -0.068 0.000 0.869 507 G HN 0.638 nan 8.290 nan 0.000 0.522 508 K N -0.178 120.196 120.400 -0.044 0.000 2.118 508 K HA 0.553 4.858 4.320 -0.026 0.000 0.267 508 K C -0.011 176.564 176.600 -0.041 0.000 0.991 508 K CA -0.676 55.595 56.287 -0.027 0.000 0.916 508 K CB 2.372 34.868 32.500 -0.006 0.000 1.041 508 K HN 0.270 nan 8.250 nan 0.000 0.455 509 V N 3.396 123.295 119.914 -0.025 0.000 2.425 509 V HA -0.064 4.040 4.120 -0.026 0.000 0.276 509 V C 1.648 177.725 176.094 -0.028 0.000 1.017 509 V CA 0.488 62.764 62.300 -0.040 0.000 1.062 509 V CB 0.311 32.143 31.823 0.015 0.000 0.997 509 V HN 0.892 nan 8.190 nan 0.000 0.476 510 E N 4.538 124.689 120.200 -0.082 0.000 2.046 510 E HA -0.069 4.265 4.350 -0.026 0.000 0.190 510 E C 0.035 176.694 176.600 0.097 0.000 0.982 510 E CA 1.155 57.547 56.400 -0.013 0.000 0.800 510 E CB 0.329 30.002 29.700 -0.045 0.000 0.756 510 E HN 0.835 nan 8.360 nan 0.000 0.449 511 Y N -2.177 118.122 120.300 -0.002 0.000 2.677 511 Y HA 0.443 4.975 4.550 -0.029 0.000 0.334 511 Y C -1.003 174.873 175.900 -0.040 0.000 1.196 511 Y CA -0.980 57.114 58.100 -0.009 0.000 1.059 511 Y CB 0.811 39.262 38.460 -0.015 0.000 1.315 511 Y HN -0.129 nan 8.280 nan 0.000 0.455 512 T N -0.304 114.358 114.554 0.180 0.000 2.916 512 T HA 0.732 5.067 4.350 -0.026 0.000 0.292 512 T C -1.370 173.286 174.700 -0.072 0.000 1.055 512 T CA -0.994 61.054 62.100 -0.087 0.000 1.009 512 T CB 2.468 71.232 68.868 -0.174 0.000 1.118 512 T HN 0.932 nan 8.240 nan 0.000 0.497 513 K N 0.932 121.118 120.400 -0.357 0.000 2.553 513 K HA 0.375 4.680 4.320 -0.026 0.000 0.250 513 K C -2.072 174.392 176.600 -0.228 0.000 0.953 513 K CA -0.843 55.348 56.287 -0.160 0.000 0.800 513 K CB 2.183 34.681 32.500 -0.003 0.000 1.243 513 K HN 0.763 nan 8.250 nan 0.000 0.435 514 Y N 4.070 124.335 120.300 -0.059 0.000 2.327 514 Y HA 0.308 4.840 4.550 -0.031 0.000 0.336 514 Y C -0.385 175.555 175.900 0.067 0.000 1.035 514 Y CA -0.095 58.080 58.100 0.125 0.000 1.165 514 Y CB 0.771 39.357 38.460 0.211 0.000 1.181 514 Y HN 0.569 nan 8.280 nan 0.000 0.494 515 N N 3.986 122.603 118.700 -0.138 0.000 2.489 515 N HA 0.040 4.764 4.740 -0.026 0.000 0.284 515 N C 0.325 175.829 175.510 -0.011 0.000 1.158 515 N CA -0.325 52.690 53.050 -0.058 0.000 0.965 515 N CB 1.293 39.711 38.487 -0.115 0.000 1.195 515 N HN 0.810 nan 8.380 nan 0.000 0.506 516 D N 0.362 120.781 120.400 0.032 0.000 2.182 516 D HA -0.168 4.456 4.640 -0.026 0.000 0.201 516 D C 0.910 177.226 176.300 0.027 0.000 0.986 516 D CA 1.214 55.249 54.000 0.059 0.000 0.847 516 D CB 0.269 41.088 40.800 0.031 0.000 0.942 516 D HN 0.580 nan 8.370 nan 0.000 0.467 517 E N 0.001 120.178 120.200 -0.038 0.000 2.359 517 E HA -0.047 4.287 4.350 -0.026 0.000 0.187 517 E C -0.174 176.387 176.600 -0.066 0.000 1.081 517 E CA 0.345 56.715 56.400 -0.050 0.000 0.929 517 E CB -0.150 29.499 29.700 -0.085 0.000 1.086 517 E HN 0.216 nan 8.360 nan 0.000 0.462 518 D N 1.091 121.434 120.400 -0.095 0.000 3.076 518 D HA -0.135 4.489 4.640 -0.026 0.000 0.218 518 D C -0.026 176.119 176.300 -0.258 0.000 1.156 518 D CA 1.602 55.497 54.000 -0.174 0.000 0.921 518 D CB -1.789 39.018 40.800 0.011 0.000 1.113 518 D HN 0.588 nan 8.370 nan 0.000 0.418 519 T N -2.517 111.897 114.554 -0.233 0.000 2.897 519 T HA 0.638 4.972 4.350 -0.026 0.000 0.278 519 T C -0.180 174.480 174.700 -0.065 0.000 0.981 519 T CA -0.813 61.237 62.100 -0.083 0.000 0.973 519 T CB 2.066 70.935 68.868 0.001 0.000 1.092 519 T HN 0.033 nan 8.240 nan 0.000 0.543 520 F N 0.474 120.370 119.950 -0.091 0.000 2.518 520 F HA 0.523 5.046 4.527 -0.007 0.000 0.323 520 F C -0.277 175.588 175.800 0.108 0.000 1.129 520 F CA -0.479 57.502 58.000 -0.032 0.000 0.920 520 F CB 2.049 41.049 39.000 -0.000 0.000 1.160 520 F HN 0.703 nan 8.300 nan 0.000 0.440 521 T N 5.659 120.120 114.554 -0.155 0.000 2.829 521 T HA 0.626 4.960 4.350 -0.026 0.000 0.282 521 T C -0.868 173.743 174.700 -0.148 0.000 0.990 521 T CA -0.503 61.585 62.100 -0.019 0.000 1.028 521 T CB 1.267 70.151 68.868 0.027 0.000 0.951 521 T HN 0.516 nan 8.240 nan 0.000 0.460 522 V N 0.915 120.831 119.914 0.003 0.000 2.735 522 V HA 0.856 4.960 4.120 -0.026 0.000 0.310 522 V C -0.831 175.116 176.094 -0.244 0.000 1.061 522 V CA -1.269 60.966 62.300 -0.109 0.000 0.913 522 V CB 1.922 33.752 31.823 0.012 0.000 1.005 522 V HN 0.632 nan 8.190 nan 0.000 0.428 523 K N 3.352 123.465 120.400 -0.478 0.000 2.367 523 K HA 0.750 5.055 4.320 -0.026 0.000 0.263 523 K C -1.454 174.938 176.600 -0.347 0.000 1.000 523 K CA -0.401 55.556 56.287 -0.550 0.000 0.891 523 K CB 1.286 33.057 32.500 -1.214 0.000 1.117 523 K HN 0.776 nan 8.250 nan 0.000 0.443 524 V N 4.531 124.298 119.914 -0.244 0.000 2.525 524 V HA 0.695 4.799 4.120 -0.026 0.000 0.299 524 V C 0.795 176.802 176.094 -0.145 0.000 1.034 524 V CA 0.033 62.222 62.300 -0.186 0.000 0.863 524 V CB 0.796 32.495 31.823 -0.206 0.000 0.999 524 V HN 1.020 nan 8.190 nan 0.000 0.423 525 G N 4.900 113.636 108.800 -0.107 0.000 2.543 525 G HA2 -0.279 3.666 3.960 -0.026 0.000 0.286 525 G HA3 -0.279 3.666 3.960 -0.026 0.000 0.286 525 G C 0.450 175.312 174.900 -0.063 0.000 1.153 525 G CA 0.642 45.696 45.100 -0.077 0.000 0.968 525 G HN 0.989 nan 8.290 nan 0.000 0.544 526 D N 0.920 121.288 120.400 -0.052 0.000 2.398 526 D HA 0.198 4.822 4.640 -0.026 0.000 0.210 526 D C 0.528 176.809 176.300 -0.031 0.000 1.094 526 D CA 0.444 54.426 54.000 -0.030 0.000 0.839 526 D CB 0.235 41.025 40.800 -0.016 0.000 0.963 526 D HN 0.450 nan 8.370 nan 0.000 0.506 527 K N 0.727 121.091 120.400 -0.060 0.000 2.203 527 K HA 0.391 4.696 4.320 -0.026 0.000 0.251 527 K C -0.588 175.962 176.600 -0.084 0.000 0.944 527 K CA -0.552 55.701 56.287 -0.057 0.000 0.829 527 K CB 2.577 35.031 32.500 -0.077 0.000 1.125 527 K HN 0.050 nan 8.250 nan 0.000 0.430 528 E N 3.289 123.467 120.200 -0.036 0.000 2.129 528 E HA 0.359 4.693 4.350 -0.026 0.000 0.268 528 E C -1.183 175.435 176.600 0.030 0.000 0.900 528 E CA -0.442 55.941 56.400 -0.028 0.000 0.755 528 E CB 0.757 30.482 29.700 0.042 0.000 1.117 528 E HN 0.374 nan 8.360 nan 0.000 0.410 529 L N 4.499 125.747 121.223 0.041 0.000 2.354 529 L HA 0.620 4.945 4.340 -0.026 0.000 0.264 529 L C -0.534 176.551 176.870 0.358 0.000 1.008 529 L CA -1.224 53.709 54.840 0.154 0.000 0.819 529 L CB 1.300 43.385 42.059 0.044 0.000 1.339 529 L HN 0.505 nan 8.230 nan 0.000 0.420 530 F N -0.907 119.180 119.950 0.228 0.000 2.579 530 F HA 0.871 5.380 4.527 -0.029 0.000 0.324 530 F C -0.416 175.225 175.800 -0.265 0.000 1.058 530 F CA -0.634 57.410 58.000 0.074 0.000 0.944 530 F CB 2.047 41.045 39.000 -0.003 0.000 1.245 530 F HN 0.345 nan 8.300 nan 0.000 0.477 531 T N 1.281 115.606 114.554 -0.382 0.000 2.912 531 T HA 0.296 4.630 4.350 -0.026 0.000 0.299 531 T C -0.154 174.473 174.700 -0.121 0.000 1.052 531 T CA -0.629 61.058 62.100 -0.688 0.000 0.996 531 T CB 0.955 69.154 68.868 -1.114 0.000 1.070 531 T HN 0.875 nan 8.240 nan 0.000 0.465 532 N N 2.742 121.379 118.700 -0.104 0.000 2.270 532 N HA 0.064 4.788 4.740 -0.026 0.000 0.198 532 N C -0.102 175.378 175.510 -0.051 0.000 1.117 532 N CA -0.316 52.738 53.050 0.006 0.000 0.845 532 N CB 0.188 38.713 38.487 0.063 0.000 0.980 532 N HN 0.266 nan 8.380 nan 0.000 0.486 533 R N 1.003 121.438 120.500 -0.108 0.000 2.220 533 R HA 0.343 4.667 4.340 -0.026 0.000 0.340 533 R C 0.818 177.076 176.300 -0.070 0.000 1.076 533 R CA -0.030 56.020 56.100 -0.082 0.000 0.920 533 R CB 0.383 30.627 30.300 -0.093 0.000 1.062 533 R HN 0.221 nan 8.270 nan 0.000 0.469 534 A N 3.563 126.355 122.820 -0.048 0.000 1.940 534 A HA -0.235 4.070 4.320 -0.026 0.000 0.219 534 A C 1.573 179.117 177.584 -0.067 0.000 1.176 534 A CA 1.351 53.359 52.037 -0.047 0.000 0.631 534 A CB -0.177 18.815 19.000 -0.013 0.000 0.814 534 A HN 0.565 nan 8.150 nan 0.000 0.446 535 N N 0.010 118.682 118.700 -0.047 0.000 2.289 535 N HA -0.081 4.643 4.740 -0.026 0.000 0.184 535 N C 1.429 176.910 175.510 -0.048 0.000 1.016 535 N CA 1.004 54.029 53.050 -0.042 0.000 0.872 535 N CB -0.442 38.033 38.487 -0.020 0.000 0.973 535 N HN 0.547 nan 8.380 nan 0.000 0.433 536 L N 0.825 122.021 121.223 -0.044 0.000 2.395 536 L HA -0.077 4.247 4.340 -0.026 0.000 0.218 536 L C 2.163 178.959 176.870 -0.123 0.000 1.130 536 L CA 0.511 55.353 54.840 0.004 0.000 0.826 536 L CB -0.197 41.903 42.059 0.067 0.000 0.941 536 L HN 0.173 nan 8.230 nan 0.000 0.451 537 Q N -0.113 119.479 119.800 -0.347 0.000 2.030 537 Q HA -0.224 4.100 4.340 -0.026 0.000 0.204 537 Q C 2.451 178.185 176.000 -0.444 0.000 0.986 537 Q CA 2.244 57.556 55.803 -0.818 0.000 0.843 537 Q CB -0.253 28.039 28.738 -0.744 0.000 0.904 537 Q HN 0.587 nan 8.270 nan 0.000 0.420 538 S N 0.642 116.217 115.700 -0.208 0.000 2.383 538 S HA -0.081 4.373 4.470 -0.026 0.000 0.227 538 S C 2.016 176.583 174.600 -0.056 0.000 1.026 538 S CA 0.714 58.857 58.200 -0.096 0.000 0.981 538 S CB -0.510 62.648 63.200 -0.071 0.000 0.818 538 S HN 0.256 nan 8.310 nan 0.000 0.472 539 L N 0.701 121.886 121.223 -0.065 0.000 2.017 539 L HA -0.038 4.286 4.340 -0.026 0.000 0.208 539 L C 2.699 179.617 176.870 0.079 0.000 1.073 539 L CA 1.280 56.067 54.840 -0.088 0.000 0.745 539 L CB -0.736 41.251 42.059 -0.119 0.000 0.894 539 L HN 0.305 nan 8.230 nan 0.000 0.432 540 L N -0.689 120.663 121.223 0.216 0.000 2.056 540 L HA -0.223 4.101 4.340 -0.026 0.000 0.207 540 L C 2.561 179.607 176.870 0.293 0.000 1.078 540 L CA 0.739 55.794 54.840 0.357 0.000 0.749 540 L CB -0.381 41.952 42.059 0.457 0.000 0.901 540 L HN 0.235 nan 8.230 nan 0.000 0.433 541 L N -0.789 120.579 121.223 0.241 0.000 2.083 541 L HA -0.162 4.162 4.340 -0.026 0.000 0.209 541 L C 2.576 179.528 176.870 0.137 0.000 1.083 541 L CA 1.626 56.601 54.840 0.224 0.000 0.752 541 L CB -0.357 41.825 42.059 0.206 0.000 0.899 541 L HN 0.078 nan 8.230 nan 0.000 0.433 542 S N -0.340 115.411 115.700 0.086 0.000 2.382 542 S HA -0.139 4.315 4.470 -0.026 0.000 0.228 542 S C 2.083 176.723 174.600 0.067 0.000 1.027 542 S CA 1.071 59.297 58.200 0.044 0.000 0.991 542 S CB -0.527 62.660 63.200 -0.020 0.000 0.823 542 S HN 0.656 nan 8.310 nan 0.000 0.469 543 A N 1.157 124.049 122.820 0.120 0.000 1.930 543 A HA -0.162 4.142 4.320 -0.026 0.000 0.217 543 A C 2.098 179.760 177.584 0.130 0.000 1.175 543 A CA 1.605 53.743 52.037 0.169 0.000 0.627 543 A CB -0.638 18.567 19.000 0.340 0.000 0.815 543 A HN 0.564 nan 8.150 nan 0.000 0.443 544 Q N -0.292 119.589 119.800 0.135 0.000 2.050 544 Q HA -0.138 4.186 4.340 -0.026 0.000 0.202 544 Q C 1.974 178.025 176.000 0.084 0.000 0.980 544 Q CA 1.762 57.630 55.803 0.108 0.000 0.840 544 Q CB -0.246 28.570 28.738 0.130 0.000 0.898 544 Q HN 0.683 nan 8.270 nan 0.000 0.424 545 I N 0.755 121.375 120.570 0.083 0.000 2.226 545 I HA -0.241 3.914 4.170 -0.026 0.000 0.245 545 I C 2.235 178.382 176.117 0.049 0.000 1.100 545 I CA 1.713 63.051 61.300 0.062 0.000 1.374 545 I CB -0.303 37.730 38.000 0.056 0.000 1.057 545 I HN 0.412 nan 8.210 nan 0.000 0.413 546 T N -1.945 112.639 114.554 0.049 0.000 3.129 546 T HA 0.233 4.567 4.350 -0.026 0.000 0.251 546 T C 1.430 176.154 174.700 0.042 0.000 1.117 546 T CA 0.347 62.471 62.100 0.039 0.000 1.034 546 T CB 0.138 69.025 68.868 0.032 0.000 0.968 546 T HN 0.539 nan 8.240 nan 0.000 0.526 547 G N 1.891 110.720 108.800 0.049 0.000 2.221 547 G HA2 -0.264 3.680 3.960 -0.026 0.000 0.265 547 G HA3 -0.264 3.680 3.960 -0.026 0.000 0.265 547 G C 0.004 174.931 174.900 0.045 0.000 1.041 547 G CA 0.242 45.368 45.100 0.042 0.000 0.807 547 G HN 0.595 nan 8.290 nan 0.000 0.502 548 M N 0.325 119.963 119.600 0.065 0.000 2.240 548 M HA 0.273 4.738 4.480 -0.026 0.000 0.333 548 M C 0.854 177.187 176.300 0.054 0.000 1.110 548 M CA 0.481 55.826 55.300 0.076 0.000 1.173 548 M CB 0.495 33.176 32.600 0.136 0.000 1.458 548 M HN 0.110 nan 8.290 nan 0.000 0.458 549 T N 2.198 116.774 114.554 0.038 0.000 2.780 549 T HA 0.419 4.753 4.350 -0.026 0.000 0.294 549 T C -0.374 174.310 174.700 -0.026 0.000 0.949 549 T CA -0.515 61.584 62.100 -0.001 0.000 1.074 549 T CB 0.567 69.430 68.868 -0.009 0.000 0.910 549 T HN 0.350 nan 8.240 nan 0.000 0.501 550 V N 3.616 123.482 119.914 -0.080 0.000 2.581 550 V HA 0.568 4.673 4.120 -0.026 0.000 0.303 550 V C 0.169 176.141 176.094 -0.204 0.000 1.041 550 V CA -0.642 61.548 62.300 -0.183 0.000 0.907 550 V CB 2.324 34.024 31.823 -0.205 0.000 0.994 550 V HN 0.929 nan 8.190 nan 0.000 0.442 551 T N 5.597 119.997 114.554 -0.257 0.000 2.840 551 T HA 0.605 4.939 4.350 -0.026 0.000 0.287 551 T C -0.503 174.026 174.700 -0.284 0.000 0.991 551 T CA -0.121 61.846 62.100 -0.222 0.000 0.964 551 T CB 0.827 69.602 68.868 -0.155 0.000 0.954 551 T HN 0.361 nan 8.240 nan 0.000 0.438 552 I N 3.404 123.790 120.570 -0.308 0.000 2.354 552 I HA 0.392 4.546 4.170 -0.026 0.000 0.292 552 I C 0.198 176.167 176.117 -0.245 0.000 0.989 552 I CA -0.757 60.313 61.300 -0.382 0.000 1.188 552 I CB 1.383 38.999 38.000 -0.641 0.000 1.342 552 I HN 0.283 nan 8.210 nan 0.000 0.457 553 K N 4.250 124.550 120.400 -0.166 0.000 2.235 553 K HA 0.649 4.953 4.320 -0.026 0.000 0.266 553 K C -0.525 176.042 176.600 -0.055 0.000 0.980 553 K CA -0.441 55.789 56.287 -0.095 0.000 0.849 553 K CB 1.989 34.453 32.500 -0.061 0.000 1.098 553 K HN 0.562 nan 8.250 nan 0.000 0.445 554 T N 0.986 115.506 114.554 -0.056 0.000 2.977 554 T HA 0.168 4.502 4.350 -0.026 0.000 0.345 554 T C -0.343 174.334 174.700 -0.038 0.000 1.562 554 T CA -0.681 61.398 62.100 -0.036 0.000 1.090 554 T CB 1.066 69.915 68.868 -0.032 0.000 1.383 554 T HN 0.656 nan 8.240 nan 0.000 0.484 555 N N 1.341 120.028 118.700 -0.022 0.000 2.416 555 N HA 0.226 4.950 4.740 -0.026 0.000 0.177 555 N C 0.963 176.480 175.510 0.012 0.000 1.036 555 N CA 0.467 53.516 53.050 -0.003 0.000 0.901 555 N CB 0.232 38.724 38.487 0.008 0.000 0.976 555 N HN 0.614 nan 8.380 nan 0.000 0.444 556 A N 0.530 123.334 122.820 -0.027 0.000 3.202 556 A HA 0.183 4.487 4.320 -0.026 0.000 0.258 556 A C -0.101 177.314 177.584 -0.282 0.000 1.572 556 A CA -0.361 51.632 52.037 -0.074 0.000 1.241 556 A CB -0.623 18.316 19.000 -0.102 0.000 1.127 556 A HN 0.380 nan 8.150 nan 0.000 0.648 557 c N 2.916 121.460 118.600 -0.093 0.000 2.365 557 c HA 0.572 5.127 4.570 -0.026 0.000 0.412 557 c C 0.075 174.159 174.090 -0.010 0.000 1.023 557 c CA -0.073 56.198 56.329 -0.097 0.000 1.287 557 c CB -2.516 39.970 42.510 -0.040 0.000 1.675 557 c HN 0.859 nan 8.230 nan 0.000 0.520 558 H N 1.066 120.141 119.070 0.007 0.000 2.987 558 H HA 0.370 4.911 4.556 -0.025 0.000 0.316 558 H C -0.795 174.553 175.328 0.035 0.000 1.380 558 H CA -0.897 55.161 56.048 0.017 0.000 1.160 558 H CB -0.125 29.651 29.762 0.023 0.000 1.865 558 H HN 0.227 nan 8.280 nan 0.000 0.521 559 N N 0.470 119.283 118.700 0.188 0.000 2.411 559 N HA 0.242 4.966 4.740 -0.026 0.000 0.261 559 N C 1.027 176.679 175.510 0.236 0.000 1.248 559 N CA 2.174 55.312 53.050 0.147 0.000 0.885 559 N CB 0.821 39.379 38.487 0.117 0.000 1.062 559 N HN 1.090 nan 8.380 nan 0.000 0.471 560 G N 1.379 110.288 108.800 0.182 0.000 2.176 560 G HA2 -0.219 3.726 3.960 -0.026 0.000 0.253 560 G HA3 -0.219 3.726 3.960 -0.026 0.000 0.253 560 G C 0.523 175.619 174.900 0.326 0.000 0.979 560 G CA 0.023 45.279 45.100 0.261 0.000 0.641 560 G HN 0.837 nan 8.290 nan 0.000 0.530 561 G N 0.213 109.013 108.800 0.000 0.000 2.483 561 G HA2 0.637 4.581 3.960 -0.026 0.000 0.248 561 G HA3 0.637 4.581 3.960 -0.026 0.000 0.248 561 G C 0.654 175.427 174.900 -0.212 0.000 1.248 561 G CA 0.571 45.513 45.100 -0.263 0.000 0.838 561 G HN 1.204 nan 8.290 nan 0.000 0.566 562 G N -0.548 108.006 108.800 -0.410 0.000 2.451 562 G HA2 0.732 4.676 3.960 -0.026 0.000 0.303 562 G HA3 0.732 4.676 3.960 -0.026 0.000 0.303 562 G C -0.824 173.839 174.900 -0.396 0.000 1.166 562 G CA -0.589 43.916 45.100 -0.992 0.000 0.884 562 G HN 1.044 nan 8.290 nan 0.000 0.514 563 F N -1.215 118.431 119.950 -0.508 0.000 2.686 563 F HA 0.683 5.192 4.527 -0.031 0.000 0.311 563 F C 0.421 176.098 175.800 -0.204 0.000 1.128 563 F CA -0.491 57.341 58.000 -0.280 0.000 0.946 563 F CB 1.745 40.609 39.000 -0.227 0.000 1.336 563 F HN 0.535 nan 8.300 nan 0.000 0.457 564 S N -1.798 113.898 115.700 -0.007 0.000 2.612 564 S HA 0.308 4.762 4.470 -0.026 0.000 0.278 564 S C -0.485 174.188 174.600 0.122 0.000 1.082 564 S CA -0.276 57.889 58.200 -0.059 0.000 1.185 564 S CB -0.242 62.912 63.200 -0.077 0.000 1.077 564 S HN 0.670 nan 8.310 nan 0.000 0.585 565 E N 1.713 122.016 120.200 0.173 0.000 2.146 565 E HA 0.621 4.955 4.350 -0.026 0.000 0.282 565 E C -1.406 175.221 176.600 0.044 0.000 0.989 565 E CA -0.579 55.875 56.400 0.091 0.000 0.799 565 E CB 2.027 31.744 29.700 0.029 0.000 1.088 565 E HN 0.189 nan 8.360 nan 0.000 0.397 566 V N 4.507 124.401 119.914 -0.032 0.000 2.760 566 V HA 0.411 4.516 4.120 -0.026 0.000 0.309 566 V C -0.393 175.485 176.094 -0.360 0.000 1.077 566 V CA -0.760 61.380 62.300 -0.267 0.000 0.910 566 V CB 1.845 33.430 31.823 -0.397 0.000 1.008 566 V HN 0.594 nan 8.190 nan 0.000 0.424 567 I N 4.005 124.333 120.570 -0.403 0.000 2.354 567 I HA 0.499 4.653 4.170 -0.026 0.000 0.292 567 I C -1.122 174.767 176.117 -0.381 0.000 0.989 567 I CA -0.232 60.913 61.300 -0.258 0.000 1.188 567 I CB 1.450 39.374 38.000 -0.126 0.000 1.342 567 I HN 0.440 nan 8.210 nan 0.000 0.457 568 F N 5.755 125.701 119.950 -0.007 0.000 2.411 568 F HA 0.581 5.104 4.527 -0.006 0.000 0.352 568 F C 0.551 176.347 175.800 -0.006 0.000 1.123 568 F CA -0.484 57.514 58.000 -0.004 0.000 1.044 568 F CB 1.024 40.026 39.000 0.004 0.000 1.135 568 F HN 0.340 nan 8.300 nan 0.000 0.461 569 R N 0.000 120.582 120.500 0.136 0.000 2.786 569 R HA 0.000 4.324 4.340 -0.026 0.000 0.208 569 R CA 0.000 56.148 56.100 0.080 0.000 0.921 569 R CB 0.000 30.319 30.300 0.031 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535