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 1c48_1_E DATA FIRST_RESID 501 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR 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 0.000 174.692 174.700 -0.014 0.000 0.000 501 T CA 0.000 62.097 62.100 -0.005 0.000 0.000 501 T CB 0.000 68.868 68.868 0.001 0.000 0.000 502 P HA 0.379 nan 4.420 nan 0.000 0.276 502 P C -0.768 176.508 177.300 -0.040 0.000 1.244 502 P CA -0.407 62.678 63.100 -0.025 0.000 0.801 502 P CB 0.679 32.367 31.700 -0.021 0.000 1.006 503 D N 0.237 120.610 120.400 -0.045 0.000 2.472 503 D HA -0.034 4.605 4.640 -0.000 0.000 0.237 503 D C 0.945 177.202 176.300 -0.073 0.000 1.141 503 D CA 0.004 53.965 54.000 -0.065 0.000 0.875 503 D CB 0.691 41.454 40.800 -0.061 0.000 1.192 503 D HN 0.415 nan 8.370 nan 0.000 0.450 504 c N 2.325 120.864 118.600 -0.102 0.000 2.370 504 c HA 0.407 4.977 4.570 -0.000 0.000 0.348 504 c C 0.257 174.279 174.090 -0.114 0.000 1.477 504 c CA 0.137 56.400 56.329 -0.109 0.000 2.302 504 c CB 0.613 43.037 42.510 -0.143 0.000 2.220 504 c HN 0.437 nan 8.230 nan 0.000 0.625 505 V N 1.400 121.225 119.914 -0.148 0.000 2.969 505 V HA 0.574 4.694 4.120 -0.000 0.000 0.304 505 V C -1.221 174.782 176.094 -0.151 0.000 1.192 505 V CA 0.057 62.274 62.300 -0.138 0.000 0.962 505 V CB 2.190 33.924 31.823 -0.148 0.000 1.045 505 V HN 0.537 nan 8.190 nan 0.000 0.428 506 T N 4.451 118.935 114.554 -0.117 0.000 2.824 506 T HA 0.933 5.283 4.350 -0.000 0.000 0.282 506 T C -0.100 174.544 174.700 -0.093 0.000 0.993 506 T CA 0.145 62.179 62.100 -0.111 0.000 0.967 506 T CB 1.347 70.164 68.868 -0.085 0.000 0.960 506 T HN 1.513 nan 8.240 nan 0.000 0.441 507 G N 1.869 110.613 108.800 -0.093 0.000 2.322 507 G HA2 0.411 4.371 3.960 -0.000 0.000 0.295 507 G HA3 0.411 4.371 3.960 -0.000 0.000 0.295 507 G C -1.721 173.140 174.900 -0.065 0.000 1.369 507 G CA -0.966 44.092 45.100 -0.071 0.000 0.821 507 G HN 0.602 nan 8.290 nan 0.000 0.536 508 K N -0.589 119.785 120.400 -0.044 0.000 2.107 508 K HA 0.524 4.844 4.320 -0.000 0.000 0.251 508 K C 0.018 176.592 176.600 -0.043 0.000 1.012 508 K CA -0.557 55.715 56.287 -0.026 0.000 0.920 508 K CB 1.750 34.246 32.500 -0.007 0.000 1.033 508 K HN 0.211 nan 8.250 nan 0.000 0.478 509 V N 2.665 122.565 119.914 -0.023 0.000 2.439 509 V HA -0.034 4.086 4.120 -0.000 0.000 0.271 509 V C 1.529 177.601 176.094 -0.037 0.000 1.040 509 V CA 0.344 62.620 62.300 -0.040 0.000 1.002 509 V CB 0.721 32.556 31.823 0.019 0.000 1.000 509 V HN 0.872 nan 8.190 nan 0.000 0.477 510 E N 4.689 124.829 120.200 -0.099 0.000 2.051 510 E HA -0.043 4.307 4.350 -0.000 0.000 0.189 510 E C -0.013 176.616 176.600 0.048 0.000 0.979 510 E CA 0.953 57.325 56.400 -0.047 0.000 0.803 510 E CB 0.341 29.990 29.700 -0.084 0.000 0.761 510 E HN 0.812 nan 8.360 nan 0.000 0.451 511 Y N -1.802 118.493 120.300 -0.008 0.000 2.656 511 Y HA 0.512 5.062 4.550 -0.000 0.000 0.334 511 Y C -1.030 174.840 175.900 -0.050 0.000 1.179 511 Y CA -1.024 57.064 58.100 -0.019 0.000 1.050 511 Y CB 0.938 39.379 38.460 -0.031 0.000 1.308 511 Y HN -0.130 nan 8.280 nan 0.000 0.456 512 T N -0.450 114.210 114.554 0.176 0.000 2.907 512 T HA 0.660 5.010 4.350 -0.000 0.000 0.292 512 T C -1.384 173.223 174.700 -0.153 0.000 1.043 512 T CA -0.991 61.040 62.100 -0.115 0.000 1.003 512 T CB 2.288 71.111 68.868 -0.074 0.000 1.084 512 T HN 0.907 nan 8.240 nan 0.000 0.483 513 K N 1.664 121.775 120.400 -0.482 0.000 2.578 513 K HA 0.384 4.704 4.320 -0.000 0.000 0.250 513 K C -1.902 174.469 176.600 -0.381 0.000 0.955 513 K CA -0.877 55.251 56.287 -0.265 0.000 0.825 513 K CB 1.477 33.917 32.500 -0.101 0.000 1.151 513 K HN 0.745 nan 8.250 nan 0.000 0.432 514 Y N 4.817 125.015 120.300 -0.171 0.000 2.404 514 Y HA 0.298 4.848 4.550 0.000 0.000 0.344 514 Y C -0.529 175.370 175.900 -0.002 0.000 0.995 514 Y CA -0.223 57.916 58.100 0.067 0.000 1.201 514 Y CB 0.595 39.163 38.460 0.179 0.000 1.151 514 Y HN 0.578 nan 8.280 nan 0.000 0.517 515 N N 4.310 122.825 118.700 -0.309 0.000 2.482 515 N HA 0.015 4.755 4.740 -0.000 0.000 0.279 515 N C 0.610 176.034 175.510 -0.143 0.000 1.182 515 N CA -0.286 52.660 53.050 -0.173 0.000 0.969 515 N CB 1.188 39.553 38.487 -0.204 0.000 1.201 515 N HN 0.816 nan 8.380 nan 0.000 0.523 516 D N 1.084 121.463 120.400 -0.034 0.000 2.126 516 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 516 D C 0.640 176.935 176.300 -0.008 0.000 1.001 516 D CA 1.771 55.782 54.000 0.019 0.000 0.841 516 D CB -0.196 40.608 40.800 0.007 0.000 0.949 516 D HN 0.671 nan 8.370 nan 0.000 0.446 517 D N -0.652 119.713 120.400 -0.058 0.000 2.384 517 D HA -0.136 4.504 4.640 -0.000 0.000 0.222 517 D C 0.365 176.628 176.300 -0.061 0.000 0.976 517 D CA 0.994 54.966 54.000 -0.046 0.000 0.915 517 D CB -0.316 40.443 40.800 -0.069 0.000 0.896 517 D HN 0.366 nan 8.370 nan 0.000 0.523 518 D N -1.074 119.209 120.400 -0.195 0.000 3.006 518 D HA -0.172 4.468 4.640 -0.000 0.000 0.205 518 D C 0.228 176.313 176.300 -0.359 0.000 1.075 518 D CA 1.321 55.088 54.000 -0.388 0.000 1.000 518 D CB -1.962 38.854 40.800 0.026 0.000 1.097 518 D HN 0.569 nan 8.370 nan 0.000 0.426 519 T N -1.947 112.466 114.554 -0.236 0.000 2.667 519 T HA 0.394 4.744 4.350 -0.000 0.000 0.305 519 T C -0.007 174.643 174.700 -0.084 0.000 1.022 519 T CA -0.293 61.733 62.100 -0.123 0.000 0.995 519 T CB 1.181 69.953 68.868 -0.161 0.000 1.026 519 T HN 0.086 nan 8.240 nan 0.000 0.527 520 F N 0.770 120.629 119.950 -0.151 0.000 2.949 520 F HA 0.345 4.872 4.527 0.000 0.000 0.376 520 F C 0.014 175.862 175.800 0.081 0.000 1.205 520 F CA -0.591 57.364 58.000 -0.074 0.000 1.155 520 F CB 0.911 39.879 39.000 -0.053 0.000 1.495 520 F HN 0.746 nan 8.300 nan 0.000 0.551 521 T N 3.918 118.388 114.554 -0.141 0.000 2.916 521 T HA 0.396 4.745 4.350 -0.000 0.000 0.303 521 T C -0.565 174.077 174.700 -0.096 0.000 1.025 521 T CA 0.124 62.230 62.100 0.010 0.000 1.142 521 T CB 1.283 70.156 68.868 0.009 0.000 0.947 521 T HN 0.363 nan 8.240 nan 0.000 0.544 522 V N 2.997 122.944 119.914 0.055 0.000 2.876 522 V HA 0.731 4.851 4.120 -0.000 0.000 0.312 522 V C -0.960 174.986 176.094 -0.246 0.000 1.085 522 V CA -1.014 61.236 62.300 -0.082 0.000 0.945 522 V CB 2.235 34.107 31.823 0.081 0.000 1.017 522 V HN 0.830 nan 8.190 nan 0.000 0.428 523 K N 4.493 124.575 120.400 -0.531 0.000 2.358 523 K HA 0.779 5.099 4.320 -0.000 0.000 0.260 523 K C -1.840 174.549 176.600 -0.351 0.000 0.956 523 K CA -0.361 55.593 56.287 -0.555 0.000 0.834 523 K CB 1.804 33.657 32.500 -1.079 0.000 1.102 523 K HN 0.520 nan 8.250 nan 0.000 0.431 524 V N 4.395 124.164 119.914 -0.241 0.000 2.638 524 V HA 0.660 4.779 4.120 -0.000 0.000 0.306 524 V C 0.771 176.779 176.094 -0.144 0.000 1.052 524 V CA -0.020 62.170 62.300 -0.184 0.000 0.885 524 V CB 0.948 32.650 31.823 -0.201 0.000 0.999 524 V HN 1.077 nan 8.190 nan 0.000 0.424 525 G N 4.419 113.155 108.800 -0.107 0.000 2.611 525 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.301 525 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.301 525 G C 0.481 175.339 174.900 -0.069 0.000 1.233 525 G CA 0.742 45.795 45.100 -0.078 0.000 0.993 525 G HN 1.094 nan 8.290 nan 0.000 0.553 526 D N 0.822 121.189 120.400 -0.055 0.000 2.358 526 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 526 D C 0.258 176.535 176.300 -0.038 0.000 1.123 526 D CA 0.259 54.238 54.000 -0.035 0.000 0.833 526 D CB 0.141 40.931 40.800 -0.018 0.000 0.946 526 D HN 0.308 nan 8.370 nan 0.000 0.505 527 K N 1.126 121.483 120.400 -0.071 0.000 2.235 527 K HA 0.290 4.610 4.320 -0.000 0.000 0.266 527 K C -0.442 176.105 176.600 -0.087 0.000 0.980 527 K CA -0.453 55.791 56.287 -0.073 0.000 0.849 527 K CB 2.286 34.721 32.500 -0.108 0.000 1.098 527 K HN 0.193 nan 8.250 nan 0.000 0.445 528 E N 4.997 125.181 120.200 -0.027 0.000 2.081 528 E HA 0.317 4.667 4.350 -0.000 0.000 0.276 528 E C -0.940 175.702 176.600 0.070 0.000 0.950 528 E CA -0.367 56.035 56.400 0.003 0.000 0.776 528 E CB 0.524 30.274 29.700 0.084 0.000 1.094 528 E HN 0.408 nan 8.360 nan 0.000 0.402 529 L N 4.464 125.744 121.223 0.095 0.000 2.309 529 L HA 0.675 5.015 4.340 -0.000 0.000 0.261 529 L C -0.616 176.533 176.870 0.465 0.000 1.021 529 L CA -1.251 53.701 54.840 0.188 0.000 0.823 529 L CB 1.302 43.416 42.059 0.090 0.000 1.366 529 L HN 0.544 nan 8.230 nan 0.000 0.423 530 F N -1.609 118.508 119.950 0.278 0.000 2.643 530 F HA 0.839 5.366 4.527 -0.000 0.000 0.314 530 F C -0.636 174.937 175.800 -0.378 0.000 1.096 530 F CA -0.774 57.270 58.000 0.074 0.000 0.953 530 F CB 1.987 40.996 39.000 0.016 0.000 1.345 530 F HN 0.340 nan 8.300 nan 0.000 0.468 531 T N 0.295 114.736 114.554 -0.190 0.000 2.909 531 T HA 0.352 4.702 4.350 -0.000 0.000 0.299 531 T C -0.336 174.334 174.700 -0.050 0.000 1.073 531 T CA -0.423 61.398 62.100 -0.464 0.000 0.999 531 T CB 1.225 69.515 68.868 -0.962 0.000 1.098 531 T HN 0.901 nan 8.240 nan 0.000 0.477 532 N N 2.066 120.745 118.700 -0.035 0.000 2.280 532 N HA 0.107 4.847 4.740 -0.000 0.000 0.192 532 N C 0.103 175.652 175.510 0.065 0.000 1.109 532 N CA -0.258 52.821 53.050 0.049 0.000 0.855 532 N CB 0.212 38.734 38.487 0.059 0.000 0.974 532 N HN 0.203 nan 8.380 nan 0.000 0.482 533 R N 0.955 121.469 120.500 0.022 0.000 2.272 533 R HA 0.010 4.350 4.340 -0.000 0.000 0.334 533 R C 0.512 176.899 176.300 0.145 0.000 1.117 533 R CA -0.492 55.653 56.100 0.075 0.000 0.966 533 R CB -0.438 29.884 30.300 0.036 0.000 1.049 533 R HN 0.396 nan 8.270 nan 0.000 0.477 534 W N 4.808 126.089 121.300 -0.032 0.000 2.321 534 W HA -0.242 4.418 4.660 -0.001 0.000 0.306 534 W C 0.549 177.036 176.519 -0.052 0.000 1.217 534 W CA 1.508 58.828 57.345 -0.041 0.000 1.257 534 W CB 0.128 29.576 29.460 -0.019 0.000 1.145 534 W HN 0.500 nan 8.180 nan 0.000 0.509 535 N N 0.721 119.605 118.700 0.307 0.000 2.142 535 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 535 N C 2.017 177.582 175.510 0.092 0.000 1.023 535 N CA 1.409 54.572 53.050 0.188 0.000 0.852 535 N CB -1.082 37.489 38.487 0.140 0.000 0.998 535 N HN 0.254 nan 8.380 nan 0.000 0.424 536 L N 1.579 122.869 121.223 0.112 0.000 2.079 536 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 536 L C 2.667 179.600 176.870 0.105 0.000 1.081 536 L CA 1.301 56.240 54.840 0.164 0.000 0.752 536 L CB -0.263 41.902 42.059 0.176 0.000 0.896 536 L HN 0.285 nan 8.230 nan 0.000 0.433 537 Q N -0.224 119.545 119.800 -0.052 0.000 2.030 537 Q HA -0.254 4.085 4.340 -0.000 0.000 0.204 537 Q C 2.153 177.872 176.000 -0.469 0.000 0.986 537 Q CA 2.811 58.377 55.803 -0.394 0.000 0.843 537 Q CB -0.061 28.337 28.738 -0.566 0.000 0.904 537 Q HN 0.648 nan 8.270 nan 0.000 0.420 538 S N 0.025 115.550 115.700 -0.293 0.000 2.428 538 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 538 S C 1.977 176.515 174.600 -0.104 0.000 1.014 538 S CA 0.708 58.774 58.200 -0.223 0.000 0.957 538 S CB -0.377 62.737 63.200 -0.144 0.000 0.784 538 S HN 0.408 nan 8.310 nan 0.000 0.499 539 L N 0.716 121.908 121.223 -0.051 0.000 2.056 539 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 539 L C 2.600 179.522 176.870 0.087 0.000 1.078 539 L CA 1.093 55.873 54.840 -0.099 0.000 0.749 539 L CB -0.680 41.278 42.059 -0.168 0.000 0.901 539 L HN 0.293 nan 8.230 nan 0.000 0.433 540 L N -0.453 120.931 121.223 0.267 0.000 2.042 540 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 540 L C 2.549 179.576 176.870 0.261 0.000 1.076 540 L CA 1.308 56.372 54.840 0.372 0.000 0.749 540 L CB -0.427 41.880 42.059 0.413 0.000 0.893 540 L HN 0.266 nan 8.230 nan 0.000 0.432 541 L N -1.228 120.091 121.223 0.161 0.000 2.017 541 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 541 L C 2.726 179.653 176.870 0.095 0.000 1.073 541 L CA 1.217 56.149 54.840 0.154 0.000 0.745 541 L CB -0.577 41.516 42.059 0.056 0.000 0.894 541 L HN 0.178 nan 8.230 nan 0.000 0.432 542 S N -0.112 115.611 115.700 0.038 0.000 2.370 542 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 542 S C 2.174 176.802 174.600 0.045 0.000 1.033 542 S CA 1.342 59.549 58.200 0.013 0.000 1.011 542 S CB -0.349 62.822 63.200 -0.049 0.000 0.852 542 S HN 0.515 nan 8.310 nan 0.000 0.457 543 A N 1.048 123.927 122.820 0.098 0.000 1.902 543 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 543 A C 2.109 179.768 177.584 0.125 0.000 1.181 543 A CA 1.726 53.856 52.037 0.155 0.000 0.623 543 A CB -0.676 18.535 19.000 0.352 0.000 0.818 543 A HN 0.581 nan 8.150 nan 0.000 0.443 544 Q N -0.410 119.469 119.800 0.133 0.000 2.079 544 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 544 Q C 1.979 178.027 176.000 0.080 0.000 0.974 544 Q CA 1.509 57.375 55.803 0.106 0.000 0.840 544 Q CB -0.232 28.583 28.738 0.129 0.000 0.898 544 Q HN 0.686 nan 8.270 nan 0.000 0.430 545 I N 0.874 121.490 120.570 0.076 0.000 2.264 545 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 545 I C 2.127 178.270 176.117 0.042 0.000 1.111 545 I CA 1.758 63.090 61.300 0.054 0.000 1.382 545 I CB -0.208 37.818 38.000 0.043 0.000 1.060 545 I HN 0.406 nan 8.210 nan 0.000 0.418 546 T N -2.663 111.917 114.554 0.042 0.000 3.086 546 T HA 0.331 4.681 4.350 -0.000 0.000 0.250 546 T C 1.343 176.065 174.700 0.037 0.000 1.074 546 T CA 0.319 62.439 62.100 0.033 0.000 0.988 546 T CB 0.560 69.443 68.868 0.025 0.000 0.988 546 T HN 0.517 nan 8.240 nan 0.000 0.530 547 G N 1.797 110.624 108.800 0.045 0.000 2.137 547 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 547 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 547 G C 0.020 174.946 174.900 0.043 0.000 1.002 547 G CA 0.137 45.260 45.100 0.039 0.000 0.702 547 G HN 0.586 nan 8.290 nan 0.000 0.515 548 M N 0.746 120.384 119.600 0.064 0.000 2.240 548 M HA 0.333 4.813 4.480 -0.000 0.000 0.333 548 M C 0.760 177.094 176.300 0.056 0.000 1.110 548 M CA 0.513 55.858 55.300 0.076 0.000 1.173 548 M CB 0.526 33.207 32.600 0.135 0.000 1.458 548 M HN 0.098 nan 8.290 nan 0.000 0.458 549 T N 2.384 116.961 114.554 0.038 0.000 2.845 549 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 549 T C -0.391 174.297 174.700 -0.019 0.000 0.980 549 T CA -0.732 61.368 62.100 0.001 0.000 1.071 549 T CB 0.823 69.685 68.868 -0.010 0.000 0.941 549 T HN 0.554 nan 8.240 nan 0.000 0.487 550 V N 0.937 120.803 119.914 -0.079 0.000 3.001 550 V HA 0.859 4.979 4.120 -0.000 0.000 0.314 550 V C -0.399 175.573 176.094 -0.203 0.000 1.099 550 V CA -0.812 61.378 62.300 -0.183 0.000 0.989 550 V CB 2.226 33.883 31.823 -0.277 0.000 1.040 550 V HN 0.753 nan 8.190 nan 0.000 0.434 551 T N 5.113 119.516 114.554 -0.251 0.000 2.791 551 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 551 T C -0.417 174.107 174.700 -0.292 0.000 0.999 551 T CA -0.211 61.756 62.100 -0.222 0.000 0.952 551 T CB 0.866 69.639 68.868 -0.159 0.000 0.938 551 T HN 0.591 nan 8.240 nan 0.000 0.444 552 I N 3.798 124.169 120.570 -0.331 0.000 2.371 552 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 552 I C 0.546 176.498 176.117 -0.274 0.000 1.028 552 I CA -0.528 60.506 61.300 -0.443 0.000 1.345 552 I CB 0.567 38.160 38.000 -0.678 0.000 1.407 552 I HN 0.463 nan 8.210 nan 0.000 0.501 553 K N 4.337 124.626 120.400 -0.184 0.000 2.293 553 K HA 0.601 4.921 4.320 -0.000 0.000 0.267 553 K C -0.219 176.355 176.600 -0.043 0.000 1.010 553 K CA -0.429 55.802 56.287 -0.094 0.000 0.875 553 K CB 1.917 34.383 32.500 -0.055 0.000 1.106 553 K HN 0.656 nan 8.250 nan 0.000 0.450 554 T N 0.188 114.710 114.554 -0.053 0.000 2.977 554 T HA 0.060 4.410 4.350 -0.000 0.000 0.345 554 T C -0.022 174.652 174.700 -0.043 0.000 1.562 554 T CA -0.748 61.337 62.100 -0.026 0.000 1.090 554 T CB 1.129 69.991 68.868 -0.010 0.000 1.383 554 T HN 0.675 nan 8.240 nan 0.000 0.484 555 N N 1.967 120.652 118.700 -0.026 0.000 2.409 555 N HA 0.053 4.793 4.740 -0.000 0.000 0.179 555 N C 0.787 176.292 175.510 -0.008 0.000 1.032 555 N CA 0.782 53.825 53.050 -0.012 0.000 0.898 555 N CB 0.079 38.567 38.487 0.002 0.000 0.971 555 N HN 0.641 nan 8.380 nan 0.000 0.441 556 A N 0.958 123.744 122.820 -0.057 0.000 3.215 556 A HA 0.253 4.573 4.320 -0.000 0.000 0.269 556 A C 0.152 177.475 177.584 -0.435 0.000 1.517 556 A CA -0.524 51.429 52.037 -0.140 0.000 1.221 556 A CB -1.128 17.783 19.000 -0.148 0.000 1.160 556 A HN 0.405 nan 8.150 nan 0.000 0.620 557 c N 2.930 121.395 118.600 -0.224 0.000 3.057 557 c HA 0.569 5.139 4.570 -0.000 0.000 0.563 557 c C 0.148 174.135 174.090 -0.172 0.000 1.129 557 c CA -0.318 55.888 56.329 -0.205 0.000 1.284 557 c CB -2.597 39.861 42.510 -0.087 0.000 1.532 557 c HN 0.835 nan 8.230 nan 0.000 0.631 558 H N -0.279 118.777 119.070 -0.024 0.000 3.008 558 H HA 0.510 5.066 4.556 -0.000 0.000 0.354 558 H C -0.667 174.663 175.328 0.004 0.000 1.252 558 H CA -1.018 55.024 56.048 -0.010 0.000 1.117 558 H CB -0.129 29.631 29.762 -0.004 0.000 1.857 558 H HN 0.062 nan 8.280 nan 0.000 0.547 559 N N 0.294 119.075 118.700 0.135 0.000 2.412 559 N HA 0.264 5.004 4.740 -0.000 0.000 0.254 559 N C 1.397 177.032 175.510 0.209 0.000 1.232 559 N CA 1.851 54.976 53.050 0.124 0.000 0.880 559 N CB 0.716 39.274 38.487 0.117 0.000 1.076 559 N HN 1.105 nan 8.380 nan 0.000 0.458 560 G N 0.357 109.273 108.800 0.193 0.000 2.225 560 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 560 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 560 G C 0.568 175.476 174.900 0.013 0.000 0.988 560 G CA 0.211 45.483 45.100 0.287 0.000 0.625 560 G HN 0.892 nan 8.290 nan 0.000 0.527 561 G N 0.423 109.095 108.800 -0.214 0.000 2.554 561 G HA2 0.573 4.533 3.960 -0.000 0.000 0.238 561 G HA3 0.573 4.533 3.960 -0.000 0.000 0.238 561 G C 0.509 175.109 174.900 -0.500 0.000 1.259 561 G CA 1.122 45.947 45.100 -0.459 0.000 0.843 561 G HN 1.337 nan 8.290 nan 0.000 0.582 562 T N -1.467 112.813 114.554 -0.458 0.000 2.943 562 T HA 0.753 5.103 4.350 -0.000 0.000 0.284 562 T C -0.431 174.196 174.700 -0.121 0.000 1.015 562 T CA -0.644 61.164 62.100 -0.487 0.000 1.042 562 T CB 1.591 70.188 68.868 -0.452 0.000 1.055 562 T HN 1.013 nan 8.240 nan 0.000 0.500 563 F N -1.511 118.320 119.950 -0.199 0.000 2.711 563 F HA 0.737 5.264 4.527 -0.000 0.000 0.313 563 F C -0.010 175.761 175.800 -0.048 0.000 1.141 563 F CA -0.832 57.100 58.000 -0.113 0.000 0.941 563 F CB 1.420 40.353 39.000 -0.111 0.000 1.349 563 F HN 0.646 nan 8.300 nan 0.000 0.464 564 S N -1.766 114.002 115.700 0.113 0.000 3.051 564 S HA 0.381 4.851 4.470 -0.000 0.000 0.250 564 S C -0.943 173.749 174.600 0.154 0.000 0.906 564 S CA -0.403 57.824 58.200 0.045 0.000 1.234 564 S CB -0.467 62.727 63.200 -0.011 0.000 1.175 564 S HN 0.707 nan 8.310 nan 0.000 0.635 565 E N 0.930 121.276 120.200 0.244 0.000 2.278 565 E HA 0.643 4.993 4.350 -0.000 0.000 0.272 565 E C -1.664 174.977 176.600 0.068 0.000 0.890 565 E CA -0.727 55.753 56.400 0.133 0.000 0.770 565 E CB 2.591 32.332 29.700 0.067 0.000 1.212 565 E HN 0.158 nan 8.360 nan 0.000 0.415 566 V N 3.829 123.733 119.914 -0.017 0.000 2.841 566 V HA 0.476 4.596 4.120 -0.000 0.000 0.310 566 V C -0.575 175.322 176.094 -0.328 0.000 1.090 566 V CA -0.709 61.429 62.300 -0.271 0.000 0.930 566 V CB 2.130 33.681 31.823 -0.452 0.000 1.014 566 V HN 0.610 nan 8.190 nan 0.000 0.425 567 I N 3.798 124.149 120.570 -0.365 0.000 2.354 567 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 567 I C -1.094 174.814 176.117 -0.349 0.000 0.989 567 I CA -0.224 60.942 61.300 -0.224 0.000 1.188 567 I CB 1.359 39.295 38.000 -0.107 0.000 1.342 567 I HN 0.431 nan 8.210 nan 0.000 0.457 568 F N 6.143 126.093 119.950 0.001 0.000 2.391 568 F HA 0.503 5.030 4.527 0.000 0.000 0.359 568 F C 0.746 176.545 175.800 -0.002 0.000 1.122 568 F CA -0.456 57.545 58.000 0.001 0.000 1.120 568 F CB 0.672 39.679 39.000 0.011 0.000 1.142 568 F HN 0.324 nan 8.300 nan 0.000 0.483 569 R N 0.000 120.571 120.500 0.118 0.000 2.786 569 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 569 R CA 0.000 56.142 56.100 0.069 0.000 0.921 569 R CB 0.000 30.312 30.300 0.019 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535