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 1czw_1_E DATA FIRST_RESID 501 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF 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 0.000 174.686 174.700 -0.023 0.000 0.000 501 T CA 0.000 62.091 62.100 -0.016 0.000 0.000 501 T CB 0.000 68.859 68.868 -0.015 0.000 0.000 502 P HA 0.299 nan 4.420 nan 0.000 0.269 502 P C -0.705 176.569 177.300 -0.044 0.000 1.209 502 P CA -0.204 62.879 63.100 -0.029 0.000 0.776 502 P CB 0.564 32.251 31.700 -0.022 0.000 0.876 503 D N 0.787 121.157 120.400 -0.050 0.000 2.443 503 D HA 0.001 4.641 4.640 -0.000 0.000 0.239 503 D C 0.956 177.212 176.300 -0.073 0.000 1.136 503 D CA -0.130 53.829 54.000 -0.069 0.000 0.879 503 D CB 0.613 41.375 40.800 -0.064 0.000 1.195 503 D HN 0.379 nan 8.370 nan 0.000 0.443 504 c N 2.404 120.944 118.600 -0.100 0.000 2.378 504 c HA 0.449 5.019 4.570 -0.000 0.000 0.389 504 c C 0.228 174.253 174.090 -0.108 0.000 1.394 504 c CA 0.110 56.378 56.329 -0.101 0.000 2.275 504 c CB 0.500 42.933 42.510 -0.128 0.000 2.567 504 c HN 0.423 nan 8.230 nan 0.000 0.556 505 V N 1.011 120.842 119.914 -0.139 0.000 3.077 505 V HA 0.574 4.694 4.120 -0.000 0.000 0.299 505 V C -1.329 174.680 176.094 -0.142 0.000 1.276 505 V CA 0.049 62.271 62.300 -0.130 0.000 0.993 505 V CB 2.228 33.965 31.823 -0.143 0.000 1.076 505 V HN 0.447 nan 8.190 nan 0.000 0.434 506 T N 4.041 118.529 114.554 -0.112 0.000 2.886 506 T HA 0.941 5.291 4.350 -0.000 0.000 0.292 506 T C -0.153 174.495 174.700 -0.087 0.000 1.012 506 T CA 0.144 62.181 62.100 -0.105 0.000 0.982 506 T CB 1.375 70.194 68.868 -0.082 0.000 1.018 506 T HN 1.607 nan 8.240 nan 0.000 0.451 507 G N 2.053 110.801 108.800 -0.085 0.000 2.327 507 G HA2 0.394 4.353 3.960 -0.000 0.000 0.291 507 G HA3 0.394 4.353 3.960 -0.000 0.000 0.291 507 G C -1.929 172.937 174.900 -0.056 0.000 1.290 507 G CA -0.938 44.124 45.100 -0.064 0.000 0.857 507 G HN 0.498 nan 8.290 nan 0.000 0.520 508 K N -0.063 120.314 120.400 -0.039 0.000 2.154 508 K HA 0.524 4.843 4.320 -0.000 0.000 0.264 508 K C 0.282 176.859 176.600 -0.037 0.000 1.008 508 K CA -0.535 55.739 56.287 -0.022 0.000 0.937 508 K CB 1.856 34.352 32.500 -0.007 0.000 1.002 508 K HN 0.348 nan 8.250 nan 0.000 0.469 509 V N 3.962 123.865 119.914 -0.018 0.000 2.470 509 V HA -0.028 4.091 4.120 -0.000 0.000 0.276 509 V C 1.523 177.594 176.094 -0.038 0.000 1.040 509 V CA 0.133 62.411 62.300 -0.038 0.000 1.008 509 V CB 0.598 32.433 31.823 0.020 0.000 0.990 509 V HN 0.612 nan 8.190 nan 0.000 0.477 510 E N 4.113 124.252 120.200 -0.102 0.000 2.076 510 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 510 E C 0.028 176.650 176.600 0.038 0.000 0.979 510 E CA 1.208 57.576 56.400 -0.054 0.000 0.807 510 E CB 0.145 29.788 29.700 -0.094 0.000 0.761 510 E HN 0.865 nan 8.360 nan 0.000 0.454 511 Y N -2.419 117.880 120.300 -0.002 0.000 2.677 511 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 511 Y C -0.617 175.259 175.900 -0.039 0.000 1.196 511 Y CA -1.232 56.863 58.100 -0.009 0.000 1.059 511 Y CB 0.797 39.247 38.460 -0.015 0.000 1.315 511 Y HN -0.163 nan 8.280 nan 0.000 0.455 512 T N -0.549 114.116 114.554 0.186 0.000 2.916 512 T HA 0.714 5.064 4.350 -0.000 0.000 0.292 512 T C -1.425 173.227 174.700 -0.078 0.000 1.064 512 T CA -1.037 61.012 62.100 -0.085 0.000 1.011 512 T CB 2.465 71.228 68.868 -0.175 0.000 1.152 512 T HN 0.908 nan 8.240 nan 0.000 0.510 513 K N 0.736 120.911 120.400 -0.375 0.000 2.553 513 K HA 0.363 4.683 4.320 -0.000 0.000 0.250 513 K C -2.109 174.367 176.600 -0.208 0.000 0.953 513 K CA -0.824 55.372 56.287 -0.152 0.000 0.800 513 K CB 2.219 34.712 32.500 -0.011 0.000 1.243 513 K HN 0.776 nan 8.250 nan 0.000 0.435 514 Y N 4.257 124.538 120.300 -0.033 0.000 2.350 514 Y HA 0.299 4.849 4.550 -0.000 0.000 0.340 514 Y C -0.363 175.583 175.900 0.077 0.000 1.006 514 Y CA -0.170 58.023 58.100 0.155 0.000 1.166 514 Y CB 0.721 39.313 38.460 0.220 0.000 1.168 514 Y HN 0.550 nan 8.280 nan 0.000 0.502 515 N N 4.090 122.686 118.700 -0.174 0.000 2.495 515 N HA 0.018 4.758 4.740 -0.000 0.000 0.280 515 N C 0.465 175.939 175.510 -0.061 0.000 1.168 515 N CA -0.224 52.771 53.050 -0.092 0.000 0.978 515 N CB 1.281 39.686 38.487 -0.137 0.000 1.191 515 N HN 0.828 nan 8.380 nan 0.000 0.497 516 D N 0.195 120.602 120.400 0.012 0.000 2.190 516 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 516 D C 0.409 176.717 176.300 0.013 0.000 0.992 516 D CA 1.313 55.341 54.000 0.046 0.000 0.854 516 D CB 0.060 40.873 40.800 0.022 0.000 0.936 516 D HN 0.600 nan 8.370 nan 0.000 0.462 517 D N -1.029 119.340 120.400 -0.052 0.000 2.325 517 D HA -0.024 4.616 4.640 -0.000 0.000 0.234 517 D C -0.062 176.192 176.300 -0.077 0.000 1.122 517 D CA 0.095 54.062 54.000 -0.055 0.000 0.850 517 D CB -0.300 40.452 40.800 -0.081 0.000 0.921 517 D HN 0.168 nan 8.370 nan 0.000 0.513 518 D N -0.296 120.019 120.400 -0.141 0.000 3.059 518 D HA -0.171 4.469 4.640 -0.000 0.000 0.220 518 D C 0.171 176.299 176.300 -0.287 0.000 1.169 518 D CA 1.445 55.284 54.000 -0.268 0.000 0.902 518 D CB -2.071 38.724 40.800 -0.009 0.000 1.116 518 D HN 0.581 nan 8.370 nan 0.000 0.417 519 T N -2.372 112.052 114.554 -0.216 0.000 2.824 519 T HA 0.585 4.935 4.350 -0.000 0.000 0.277 519 T C -0.128 174.550 174.700 -0.036 0.000 0.975 519 T CA -0.751 61.313 62.100 -0.060 0.000 0.966 519 T CB 1.867 70.747 68.868 0.020 0.000 1.054 519 T HN 0.055 nan 8.240 nan 0.000 0.533 520 F N 0.254 120.165 119.950 -0.065 0.000 2.539 520 F HA 0.512 5.038 4.527 -0.001 0.000 0.318 520 F C -0.339 175.537 175.800 0.125 0.000 1.135 520 F CA -0.504 57.489 58.000 -0.012 0.000 0.915 520 F CB 2.046 41.056 39.000 0.017 0.000 1.176 520 F HN 0.732 nan 8.300 nan 0.000 0.440 521 T N 5.243 119.724 114.554 -0.122 0.000 2.902 521 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 521 T C -1.266 173.362 174.700 -0.119 0.000 1.009 521 T CA -0.496 61.613 62.100 0.015 0.000 1.051 521 T CB 1.675 70.571 68.868 0.047 0.000 0.999 521 T HN 0.471 nan 8.240 nan 0.000 0.474 522 V N 2.895 122.820 119.914 0.018 0.000 2.709 522 V HA 0.645 4.765 4.120 -0.000 0.000 0.308 522 V C -1.065 174.901 176.094 -0.214 0.000 1.062 522 V CA -0.912 61.339 62.300 -0.080 0.000 0.901 522 V CB 1.974 33.840 31.823 0.071 0.000 1.003 522 V HN 0.810 nan 8.190 nan 0.000 0.425 523 K N 4.893 125.020 120.400 -0.455 0.000 2.307 523 K HA 0.774 5.094 4.320 -0.000 0.000 0.263 523 K C -1.780 174.622 176.600 -0.330 0.000 0.973 523 K CA -0.467 55.520 56.287 -0.501 0.000 0.846 523 K CB 1.720 33.624 32.500 -0.994 0.000 1.100 523 K HN 0.563 nan 8.250 nan 0.000 0.438 524 V N 4.003 123.778 119.914 -0.232 0.000 2.638 524 V HA 0.508 4.628 4.120 -0.000 0.000 0.306 524 V C 0.765 176.774 176.094 -0.141 0.000 1.052 524 V CA 0.090 62.284 62.300 -0.177 0.000 0.885 524 V CB 1.037 32.747 31.823 -0.188 0.000 0.999 524 V HN 1.155 nan 8.190 nan 0.000 0.424 525 G N 4.492 113.229 108.800 -0.106 0.000 2.596 525 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.304 525 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.304 525 G C 0.458 175.317 174.900 -0.069 0.000 1.189 525 G CA 0.710 45.764 45.100 -0.077 0.000 0.986 525 G HN 1.022 nan 8.290 nan 0.000 0.548 526 D N 0.691 121.057 120.400 -0.057 0.000 2.395 526 D HA 0.218 4.857 4.640 -0.000 0.000 0.213 526 D C 0.439 176.716 176.300 -0.038 0.000 1.110 526 D CA 0.300 54.278 54.000 -0.037 0.000 0.835 526 D CB 0.306 41.094 40.800 -0.020 0.000 0.965 526 D HN 0.342 nan 8.370 nan 0.000 0.505 527 K N 0.821 121.180 120.400 -0.067 0.000 2.203 527 K HA 0.380 4.700 4.320 -0.000 0.000 0.251 527 K C -0.534 176.017 176.600 -0.081 0.000 0.944 527 K CA -0.494 55.756 56.287 -0.061 0.000 0.829 527 K CB 2.517 34.965 32.500 -0.086 0.000 1.125 527 K HN 0.052 nan 8.250 nan 0.000 0.430 528 E N 3.145 123.326 120.200 -0.032 0.000 2.145 528 E HA 0.260 4.610 4.350 -0.000 0.000 0.262 528 E C -1.007 175.619 176.600 0.044 0.000 0.883 528 E CA -0.632 55.760 56.400 -0.013 0.000 0.748 528 E CB 0.735 30.466 29.700 0.052 0.000 1.140 528 E HN 0.155 nan 8.360 nan 0.000 0.417 529 L N 4.017 125.274 121.223 0.057 0.000 2.301 529 L HA 0.607 4.947 4.340 -0.000 0.000 0.264 529 L C -0.351 176.746 176.870 0.378 0.000 1.016 529 L CA -0.924 54.014 54.840 0.164 0.000 0.821 529 L CB 0.968 43.054 42.059 0.046 0.000 1.346 529 L HN 0.483 nan 8.230 nan 0.000 0.429 530 F N -1.581 118.519 119.950 0.250 0.000 2.603 530 F HA 0.835 5.362 4.527 -0.000 0.000 0.317 530 F C -0.376 175.268 175.800 -0.261 0.000 1.066 530 F CA -0.658 57.396 58.000 0.090 0.000 0.941 530 F CB 2.011 41.016 39.000 0.008 0.000 1.291 530 F HN 0.388 nan 8.300 nan 0.000 0.472 531 T N 0.253 114.591 114.554 -0.360 0.000 2.906 531 T HA 0.345 4.694 4.350 -0.000 0.000 0.295 531 T C -0.320 174.319 174.700 -0.103 0.000 1.061 531 T CA -0.523 61.181 62.100 -0.660 0.000 1.000 531 T CB 1.230 69.466 68.868 -1.053 0.000 1.103 531 T HN 0.938 nan 8.240 nan 0.000 0.486 532 N N 1.810 120.442 118.700 -0.112 0.000 2.214 532 N HA 0.120 4.860 4.740 -0.000 0.000 0.214 532 N C -0.186 175.294 175.510 -0.051 0.000 1.132 532 N CA -0.761 52.289 53.050 -0.000 0.000 0.856 532 N CB 0.439 38.961 38.487 0.059 0.000 1.020 532 N HN 0.076 nan 8.380 nan 0.000 0.509 533 R N 1.270 121.708 120.500 -0.103 0.000 2.205 533 R HA 0.261 4.601 4.340 -0.000 0.000 0.342 533 R C 0.831 177.094 176.300 -0.062 0.000 1.058 533 R CA -0.175 55.881 56.100 -0.074 0.000 0.904 533 R CB 0.889 31.140 30.300 -0.082 0.000 1.089 533 R HN 0.233 nan 8.270 nan 0.000 0.471 534 A N 3.568 126.363 122.820 -0.042 0.000 1.948 534 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 534 A C 1.554 179.100 177.584 -0.064 0.000 1.177 534 A CA 1.477 53.488 52.037 -0.045 0.000 0.636 534 A CB -0.198 18.794 19.000 -0.014 0.000 0.815 534 A HN 0.573 nan 8.150 nan 0.000 0.449 535 N N -0.058 118.616 118.700 -0.044 0.000 2.272 535 N HA -0.084 4.656 4.740 -0.000 0.000 0.185 535 N C 1.381 176.865 175.510 -0.043 0.000 1.014 535 N CA 1.018 54.044 53.050 -0.039 0.000 0.870 535 N CB -0.466 38.011 38.487 -0.017 0.000 0.975 535 N HN 0.549 nan 8.380 nan 0.000 0.433 536 L N 0.757 121.959 121.223 -0.035 0.000 2.395 536 L HA -0.058 4.282 4.340 -0.000 0.000 0.218 536 L C 2.104 178.914 176.870 -0.100 0.000 1.130 536 L CA 0.437 55.288 54.840 0.018 0.000 0.826 536 L CB -0.162 41.946 42.059 0.083 0.000 0.941 536 L HN 0.195 nan 8.230 nan 0.000 0.451 537 Q N -0.153 119.455 119.800 -0.319 0.000 2.002 537 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 537 Q C 2.393 178.126 176.000 -0.444 0.000 0.988 537 Q CA 2.169 57.493 55.803 -0.799 0.000 0.843 537 Q CB -0.245 28.050 28.738 -0.738 0.000 0.908 537 Q HN 0.570 nan 8.270 nan 0.000 0.420 538 S N 0.451 116.021 115.700 -0.216 0.000 2.461 538 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 538 S C 1.984 176.543 174.600 -0.069 0.000 1.005 538 S CA 0.426 58.562 58.200 -0.106 0.000 0.942 538 S CB -0.341 62.812 63.200 -0.078 0.000 0.776 538 S HN 0.225 nan 8.310 nan 0.000 0.514 539 L N 0.602 121.776 121.223 -0.081 0.000 2.056 539 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 539 L C 2.579 179.460 176.870 0.018 0.000 1.078 539 L CA 1.186 55.944 54.840 -0.138 0.000 0.749 539 L CB -0.682 41.260 42.059 -0.195 0.000 0.901 539 L HN 0.300 nan 8.230 nan 0.000 0.433 540 L N -0.736 120.610 121.223 0.206 0.000 2.093 540 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 540 L C 2.534 179.581 176.870 0.296 0.000 1.085 540 L CA 0.661 55.724 54.840 0.372 0.000 0.755 540 L CB -0.349 42.007 42.059 0.495 0.000 0.904 540 L HN 0.214 nan 8.230 nan 0.000 0.435 541 L N -0.713 120.657 121.223 0.246 0.000 2.046 541 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 541 L C 2.603 179.549 176.870 0.127 0.000 1.077 541 L CA 1.683 56.656 54.840 0.221 0.000 0.747 541 L CB -0.351 41.826 42.059 0.196 0.000 0.896 541 L HN 0.105 nan 8.230 nan 0.000 0.432 542 S N -0.357 115.382 115.700 0.066 0.000 2.382 542 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 542 S C 2.099 176.730 174.600 0.051 0.000 1.027 542 S CA 1.014 59.230 58.200 0.027 0.000 0.991 542 S CB -0.576 62.600 63.200 -0.039 0.000 0.823 542 S HN 0.641 nan 8.310 nan 0.000 0.469 543 A N 1.274 124.151 122.820 0.096 0.000 1.933 543 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 543 A C 2.119 179.779 177.584 0.127 0.000 1.175 543 A CA 1.700 53.833 52.037 0.159 0.000 0.628 543 A CB -0.636 18.569 19.000 0.340 0.000 0.814 543 A HN 0.568 nan 8.150 nan 0.000 0.444 544 Q N -0.360 119.519 119.800 0.131 0.000 2.016 544 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 544 Q C 1.971 178.019 176.000 0.080 0.000 0.978 544 Q CA 1.599 57.466 55.803 0.105 0.000 0.833 544 Q CB -0.240 28.574 28.738 0.127 0.000 0.895 544 Q HN 0.680 nan 8.270 nan 0.000 0.427 545 I N 0.818 121.434 120.570 0.078 0.000 2.264 545 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 545 I C 1.888 178.032 176.117 0.045 0.000 1.111 545 I CA 1.675 63.009 61.300 0.057 0.000 1.382 545 I CB -0.210 37.820 38.000 0.051 0.000 1.060 545 I HN 0.390 nan 8.210 nan 0.000 0.418 546 T N -2.375 112.206 114.554 0.045 0.000 3.145 546 T HA 0.367 4.717 4.350 -0.000 0.000 0.255 546 T C 1.266 175.989 174.700 0.039 0.000 1.039 546 T CA 0.185 62.306 62.100 0.035 0.000 0.928 546 T CB 0.369 69.253 68.868 0.027 0.000 1.029 546 T HN 0.491 nan 8.240 nan 0.000 0.554 547 G N 2.137 110.964 108.800 0.045 0.000 2.249 547 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.273 547 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.273 547 G C 0.032 174.958 174.900 0.044 0.000 1.036 547 G CA 0.329 45.453 45.100 0.040 0.000 0.824 547 G HN 0.609 nan 8.290 nan 0.000 0.504 548 M N 0.127 119.765 119.600 0.064 0.000 2.226 548 M HA 0.297 4.777 4.480 -0.000 0.000 0.324 548 M C 0.839 177.171 176.300 0.053 0.000 1.112 548 M CA 0.457 55.803 55.300 0.075 0.000 1.176 548 M CB 0.512 33.193 32.600 0.136 0.000 1.430 548 M HN 0.106 nan 8.290 nan 0.000 0.462 549 T N 2.314 116.890 114.554 0.037 0.000 2.771 549 T HA 0.474 4.824 4.350 -0.000 0.000 0.291 549 T C -0.414 174.272 174.700 -0.024 0.000 0.954 549 T CA -0.758 61.341 62.100 -0.001 0.000 1.045 549 T CB 0.420 69.283 68.868 -0.008 0.000 0.917 549 T HN 0.521 nan 8.240 nan 0.000 0.484 550 V N 1.513 121.382 119.914 -0.076 0.000 2.715 550 V HA 0.829 4.949 4.120 -0.000 0.000 0.310 550 V C -0.182 175.794 176.094 -0.197 0.000 1.054 550 V CA -0.699 61.494 62.300 -0.178 0.000 0.928 550 V CB 1.978 33.662 31.823 -0.232 0.000 1.007 550 V HN 0.752 nan 8.190 nan 0.000 0.437 551 T N 6.183 120.594 114.554 -0.237 0.000 2.791 551 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 551 T C -0.329 174.208 174.700 -0.272 0.000 0.999 551 T CA -0.208 61.768 62.100 -0.208 0.000 0.952 551 T CB 0.801 69.580 68.868 -0.149 0.000 0.938 551 T HN 0.595 nan 8.240 nan 0.000 0.444 552 I N 3.674 124.059 120.570 -0.307 0.000 2.331 552 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 552 I C 0.416 176.384 176.117 -0.249 0.000 0.998 552 I CA -0.633 60.428 61.300 -0.399 0.000 1.267 552 I CB 1.110 38.738 38.000 -0.621 0.000 1.386 552 I HN 0.447 nan 8.210 nan 0.000 0.476 553 K N 3.891 124.191 120.400 -0.167 0.000 2.235 553 K HA 0.627 4.947 4.320 -0.000 0.000 0.266 553 K C -0.337 176.228 176.600 -0.059 0.000 0.980 553 K CA -0.446 55.783 56.287 -0.098 0.000 0.849 553 K CB 2.107 34.569 32.500 -0.064 0.000 1.098 553 K HN 0.634 nan 8.250 nan 0.000 0.445 554 T N 1.097 115.616 114.554 -0.059 0.000 2.957 554 T HA 0.177 4.527 4.350 -0.000 0.000 0.336 554 T C -0.241 174.436 174.700 -0.039 0.000 1.462 554 T CA -0.659 61.419 62.100 -0.038 0.000 1.073 554 T CB 1.128 69.974 68.868 -0.037 0.000 1.319 554 T HN 0.631 nan 8.240 nan 0.000 0.485 555 N N 1.506 120.192 118.700 -0.022 0.000 2.300 555 N HA 0.191 4.930 4.740 -0.000 0.000 0.179 555 N C 1.125 176.642 175.510 0.011 0.000 1.016 555 N CA 0.678 53.727 53.050 -0.002 0.000 0.876 555 N CB 0.143 38.636 38.487 0.009 0.000 0.979 555 N HN 0.647 nan 8.380 nan 0.000 0.432 556 A N 0.522 123.327 122.820 -0.026 0.000 3.074 556 A HA 0.136 4.456 4.320 -0.000 0.000 0.251 556 A C 0.064 177.471 177.584 -0.295 0.000 1.695 556 A CA -0.194 51.794 52.037 -0.082 0.000 1.343 556 A CB -0.864 18.060 19.000 -0.126 0.000 1.078 556 A HN 0.435 nan 8.150 nan 0.000 0.644 557 c N 3.038 121.583 118.600 -0.091 0.000 2.518 557 c HA 0.563 5.133 4.570 -0.000 0.000 0.456 557 c C 0.114 174.192 174.090 -0.021 0.000 1.016 557 c CA -0.263 56.006 56.329 -0.100 0.000 1.210 557 c CB -2.558 39.928 42.510 -0.041 0.000 1.542 557 c HN 0.854 nan 8.230 nan 0.000 0.545 558 H N 0.629 119.704 119.070 0.008 0.000 3.042 558 H HA 0.461 5.017 4.556 -0.000 0.000 0.346 558 H C -0.741 174.608 175.328 0.036 0.000 1.294 558 H CA -0.938 55.121 56.048 0.017 0.000 1.141 558 H CB -0.178 29.598 29.762 0.023 0.000 1.872 558 H HN 0.122 nan 8.280 nan 0.000 0.541 559 N N 0.427 119.230 118.700 0.172 0.000 2.357 559 N HA 0.273 5.013 4.740 -0.000 0.000 0.257 559 N C 1.415 177.057 175.510 0.221 0.000 1.250 559 N CA 2.055 55.188 53.050 0.138 0.000 0.862 559 N CB 0.647 39.205 38.487 0.118 0.000 1.066 559 N HN 1.127 nan 8.380 nan 0.000 0.468 560 G N 0.447 109.354 108.800 0.178 0.000 2.179 560 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 560 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 560 G C 0.561 175.651 174.900 0.316 0.000 0.977 560 G CA 0.201 45.457 45.100 0.260 0.000 0.641 560 G HN 0.881 nan 8.290 nan 0.000 0.533 561 G N 0.204 108.986 108.800 -0.029 0.000 2.527 561 G HA2 0.636 4.596 3.960 -0.000 0.000 0.248 561 G HA3 0.636 4.596 3.960 -0.000 0.000 0.248 561 G C 0.660 175.428 174.900 -0.219 0.000 1.231 561 G CA 0.567 45.506 45.100 -0.267 0.000 0.838 561 G HN 1.206 nan 8.290 nan 0.000 0.570 562 G N -0.711 107.829 108.800 -0.433 0.000 2.437 562 G HA2 0.736 4.696 3.960 -0.000 0.000 0.319 562 G HA3 0.736 4.696 3.960 -0.000 0.000 0.319 562 G C -0.826 173.848 174.900 -0.377 0.000 1.158 562 G CA -0.631 43.871 45.100 -0.997 0.000 0.899 562 G HN 1.011 nan 8.290 nan 0.000 0.502 563 F N -1.621 118.045 119.950 -0.473 0.000 2.686 563 F HA 0.678 5.205 4.527 0.000 0.000 0.311 563 F C 0.285 175.973 175.800 -0.187 0.000 1.128 563 F CA -0.664 57.181 58.000 -0.259 0.000 0.946 563 F CB 1.893 40.768 39.000 -0.208 0.000 1.336 563 F HN 0.480 nan 8.300 nan 0.000 0.457 564 S N -1.955 113.755 115.700 0.018 0.000 2.800 564 S HA 0.327 4.797 4.470 -0.000 0.000 0.266 564 S C -0.656 174.001 174.600 0.095 0.000 1.029 564 S CA -0.373 57.802 58.200 -0.042 0.000 1.302 564 S CB -0.201 62.951 63.200 -0.081 0.000 1.212 564 S HN 0.688 nan 8.310 nan 0.000 0.683 565 E N 1.369 121.666 120.200 0.163 0.000 2.176 565 E HA 0.669 5.018 4.350 -0.000 0.000 0.267 565 E C -1.521 175.095 176.600 0.027 0.000 0.893 565 E CA -0.719 55.725 56.400 0.075 0.000 0.761 565 E CB 2.369 32.082 29.700 0.021 0.000 1.133 565 E HN 0.169 nan 8.360 nan 0.000 0.409 566 V N 4.147 124.027 119.914 -0.055 0.000 2.808 566 V HA 0.449 4.569 4.120 -0.000 0.000 0.308 566 V C -0.466 175.403 176.094 -0.375 0.000 1.099 566 V CA -0.761 61.366 62.300 -0.287 0.000 0.920 566 V CB 1.886 33.441 31.823 -0.447 0.000 1.014 566 V HN 0.607 nan 8.190 nan 0.000 0.425 567 I N 3.821 124.157 120.570 -0.390 0.000 2.377 567 I HA 0.514 4.684 4.170 -0.000 0.000 0.293 567 I C -1.131 174.756 176.117 -0.382 0.000 0.987 567 I CA -0.241 60.907 61.300 -0.253 0.000 1.185 567 I CB 1.501 39.425 38.000 -0.126 0.000 1.341 567 I HN 0.444 nan 8.210 nan 0.000 0.455 568 F N 5.655 125.604 119.950 -0.002 0.000 2.426 568 F HA 0.584 5.111 4.527 -0.001 0.000 0.348 568 F C 0.459 176.258 175.800 -0.003 0.000 1.124 568 F CA -0.500 57.500 58.000 -0.000 0.000 1.008 568 F CB 1.187 40.193 39.000 0.009 0.000 1.139 568 F HN 0.368 nan 8.300 nan 0.000 0.452 569 R N 0.000 120.583 120.500 0.139 0.000 2.786 569 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 569 R CA 0.000 56.149 56.100 0.081 0.000 0.921 569 R CB 0.000 30.319 30.300 0.032 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535