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 1cqf_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 -0.013 0.000 0.000 501 T CA 0.000 62.096 62.100 -0.007 0.000 0.000 501 T CB 0.000 68.865 68.868 -0.005 0.000 0.000 502 P HA 0.327 nan 4.420 nan 0.000 0.271 502 P C -0.749 176.533 177.300 -0.030 0.000 1.218 502 P CA -0.220 62.869 63.100 -0.019 0.000 0.780 502 P CB 0.611 32.303 31.700 -0.014 0.000 0.901 503 D N 0.784 121.163 120.400 -0.035 0.000 2.414 503 D HA 0.018 4.658 4.640 -0.000 0.000 0.242 503 D C 0.918 177.184 176.300 -0.056 0.000 1.129 503 D CA -0.142 53.828 54.000 -0.051 0.000 0.885 503 D CB 0.639 41.410 40.800 -0.048 0.000 1.198 503 D HN 0.372 nan 8.370 nan 0.000 0.437 504 c N 2.071 120.622 118.600 -0.081 0.000 2.403 504 c HA 0.388 4.958 4.570 -0.000 0.000 0.380 504 c C -0.073 173.962 174.090 -0.093 0.000 1.490 504 c CA 0.364 56.642 56.329 -0.085 0.000 2.457 504 c CB 0.003 42.447 42.510 -0.110 0.000 2.341 504 c HN 0.509 nan 8.230 nan 0.000 0.626 505 V N -0.271 119.568 119.914 -0.124 0.000 3.049 505 V HA 0.725 4.844 4.120 -0.000 0.000 0.309 505 V C -0.892 175.125 176.094 -0.128 0.000 1.148 505 V CA -0.121 62.108 62.300 -0.119 0.000 0.990 505 V CB 1.187 32.928 31.823 -0.137 0.000 1.039 505 V HN 0.330 nan 8.190 nan 0.000 0.430 506 T N 1.677 116.170 114.554 -0.102 0.000 2.921 506 T HA 0.946 5.295 4.350 -0.000 0.000 0.297 506 T C 0.067 174.719 174.700 -0.080 0.000 1.013 506 T CA 0.146 62.189 62.100 -0.095 0.000 0.990 506 T CB 1.384 70.208 68.868 -0.072 0.000 1.023 506 T HN 1.807 nan 8.240 nan 0.000 0.447 507 G N 2.007 110.759 108.800 -0.081 0.000 2.327 507 G HA2 0.362 4.322 3.960 -0.000 0.000 0.291 507 G HA3 0.362 4.322 3.960 -0.000 0.000 0.291 507 G C -1.832 173.034 174.900 -0.056 0.000 1.290 507 G CA -0.991 44.073 45.100 -0.060 0.000 0.857 507 G HN 0.634 nan 8.290 nan 0.000 0.520 508 K N -0.556 119.821 120.400 -0.037 0.000 2.126 508 K HA 0.544 4.864 4.320 -0.000 0.000 0.257 508 K C -0.027 176.551 176.600 -0.037 0.000 1.007 508 K CA -0.584 55.691 56.287 -0.021 0.000 0.928 508 K CB 1.875 34.374 32.500 -0.002 0.000 1.013 508 K HN 0.233 nan 8.250 nan 0.000 0.473 509 V N 3.465 123.369 119.914 -0.017 0.000 2.439 509 V HA -0.028 4.092 4.120 -0.000 0.000 0.271 509 V C 1.334 177.412 176.094 -0.026 0.000 1.040 509 V CA 0.280 62.560 62.300 -0.034 0.000 1.002 509 V CB 0.554 32.390 31.823 0.022 0.000 1.000 509 V HN 0.771 nan 8.190 nan 0.000 0.477 510 E N 3.940 124.089 120.200 -0.086 0.000 2.046 510 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 510 E C -0.117 176.533 176.600 0.084 0.000 0.982 510 E CA 1.397 57.782 56.400 -0.026 0.000 0.800 510 E CB 0.297 29.954 29.700 -0.071 0.000 0.756 510 E HN 0.859 nan 8.360 nan 0.000 0.449 511 Y N -2.038 118.261 120.300 -0.002 0.000 2.677 511 Y HA 0.428 4.978 4.550 -0.000 0.000 0.334 511 Y C -0.796 175.083 175.900 -0.035 0.000 1.196 511 Y CA -1.207 56.887 58.100 -0.009 0.000 1.059 511 Y CB 0.968 39.417 38.460 -0.018 0.000 1.315 511 Y HN -0.184 nan 8.280 nan 0.000 0.455 512 T N -0.289 114.383 114.554 0.198 0.000 2.916 512 T HA 0.677 5.027 4.350 -0.000 0.000 0.292 512 T C -1.421 173.230 174.700 -0.081 0.000 1.055 512 T CA -1.005 61.057 62.100 -0.063 0.000 1.009 512 T CB 2.347 71.148 68.868 -0.112 0.000 1.118 512 T HN 0.918 nan 8.240 nan 0.000 0.497 513 K N 1.152 121.329 120.400 -0.371 0.000 2.535 513 K HA 0.376 4.696 4.320 -0.000 0.000 0.250 513 K C -1.983 174.434 176.600 -0.305 0.000 0.948 513 K CA -0.871 55.295 56.287 -0.201 0.000 0.796 513 K CB 2.086 34.557 32.500 -0.048 0.000 1.216 513 K HN 0.769 nan 8.250 nan 0.000 0.432 514 Y N 4.268 124.488 120.300 -0.134 0.000 2.365 514 Y HA 0.261 4.811 4.550 -0.001 0.000 0.340 514 Y C -0.269 175.631 175.900 -0.000 0.000 1.016 514 Y CA -0.069 58.053 58.100 0.036 0.000 1.196 514 Y CB 0.673 39.203 38.460 0.117 0.000 1.167 514 Y HN 0.591 nan 8.280 nan 0.000 0.509 515 N N 3.767 122.291 118.700 -0.292 0.000 2.476 515 N HA 0.017 4.757 4.740 -0.000 0.000 0.275 515 N C 0.448 175.894 175.510 -0.107 0.000 1.190 515 N CA -0.232 52.718 53.050 -0.167 0.000 0.977 515 N CB 1.100 39.465 38.487 -0.204 0.000 1.200 515 N HN 0.806 nan 8.380 nan 0.000 0.515 516 D N -0.225 120.156 120.400 -0.031 0.000 2.218 516 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 516 D C 0.293 176.604 176.300 0.018 0.000 0.976 516 D CA 1.108 55.121 54.000 0.021 0.000 0.853 516 D CB 0.085 40.891 40.800 0.009 0.000 0.939 516 D HN 0.568 nan 8.370 nan 0.000 0.481 517 D N -1.103 119.280 120.400 -0.028 0.000 2.395 517 D HA 0.006 4.646 4.640 -0.000 0.000 0.226 517 D C -0.090 176.235 176.300 0.041 0.000 1.146 517 D CA -0.027 53.982 54.000 0.015 0.000 0.830 517 D CB -0.189 40.612 40.800 0.002 0.000 0.958 517 D HN 0.087 nan 8.370 nan 0.000 0.501 518 D N -0.125 120.230 120.400 -0.075 0.000 3.076 518 D HA -0.156 4.483 4.640 -0.000 0.000 0.218 518 D C 0.087 176.262 176.300 -0.207 0.000 1.156 518 D CA 1.419 55.290 54.000 -0.216 0.000 0.921 518 D CB -2.016 38.841 40.800 0.095 0.000 1.113 518 D HN 0.582 nan 8.370 nan 0.000 0.418 519 T N -2.380 112.094 114.554 -0.134 0.000 2.847 519 T HA 0.593 4.943 4.350 -0.000 0.000 0.279 519 T C -0.140 174.549 174.700 -0.017 0.000 0.984 519 T CA -0.741 61.385 62.100 0.043 0.000 0.988 519 T CB 1.903 70.860 68.868 0.148 0.000 1.040 519 T HN 0.039 nan 8.240 nan 0.000 0.528 520 F N 0.455 120.389 119.950 -0.026 0.000 2.518 520 F HA 0.516 5.043 4.527 0.001 0.000 0.323 520 F C -0.215 175.683 175.800 0.163 0.000 1.129 520 F CA -0.526 57.474 58.000 -0.001 0.000 0.920 520 F CB 2.088 41.109 39.000 0.034 0.000 1.160 520 F HN 0.714 nan 8.300 nan 0.000 0.440 521 T N 5.348 119.809 114.554 -0.154 0.000 2.829 521 T HA 0.598 4.947 4.350 -0.000 0.000 0.282 521 T C -1.190 173.440 174.700 -0.117 0.000 0.990 521 T CA -0.471 61.634 62.100 0.009 0.000 1.028 521 T CB 1.588 70.465 68.868 0.015 0.000 0.951 521 T HN 0.446 nan 8.240 nan 0.000 0.460 522 V N 3.043 122.979 119.914 0.036 0.000 2.823 522 V HA 0.764 4.884 4.120 -0.000 0.000 0.312 522 V C -1.186 174.764 176.094 -0.240 0.000 1.072 522 V CA -0.959 61.287 62.300 -0.089 0.000 0.937 522 V CB 2.170 34.015 31.823 0.037 0.000 1.013 522 V HN 0.757 nan 8.190 nan 0.000 0.430 523 K N 4.628 124.745 120.400 -0.472 0.000 2.425 523 K HA 0.709 5.029 4.320 -0.000 0.000 0.259 523 K C -1.769 174.618 176.600 -0.355 0.000 0.978 523 K CA -0.283 55.677 56.287 -0.546 0.000 0.883 523 K CB 1.456 33.243 32.500 -1.189 0.000 1.110 523 K HN 0.464 nan 8.250 nan 0.000 0.436 524 V N 4.543 124.306 119.914 -0.251 0.000 2.531 524 V HA 0.678 4.798 4.120 -0.000 0.000 0.301 524 V C 0.896 176.902 176.094 -0.147 0.000 1.034 524 V CA 0.133 62.319 62.300 -0.189 0.000 0.865 524 V CB 0.848 32.548 31.823 -0.205 0.000 0.995 524 V HN 1.024 nan 8.190 nan 0.000 0.424 525 G N 4.692 113.427 108.800 -0.108 0.000 2.601 525 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.306 525 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.306 525 G C 0.474 175.335 174.900 -0.064 0.000 1.172 525 G CA 0.708 45.763 45.100 -0.076 0.000 0.966 525 G HN 0.982 nan 8.290 nan 0.000 0.542 526 D N 0.473 120.839 120.400 -0.056 0.000 2.469 526 D HA 0.211 4.851 4.640 -0.000 0.000 0.213 526 D C 0.315 176.594 176.300 -0.035 0.000 1.135 526 D CA 0.192 54.171 54.000 -0.034 0.000 0.834 526 D CB 0.360 41.150 40.800 -0.017 0.000 1.009 526 D HN 0.369 nan 8.370 nan 0.000 0.507 527 K N 1.073 121.434 120.400 -0.065 0.000 2.164 527 K HA 0.369 4.689 4.320 -0.000 0.000 0.258 527 K C -0.497 176.052 176.600 -0.086 0.000 0.951 527 K CA -0.451 55.800 56.287 -0.061 0.000 0.844 527 K CB 2.552 35.003 32.500 -0.082 0.000 1.099 527 K HN 0.090 nan 8.250 nan 0.000 0.435 528 E N 4.004 124.183 120.200 -0.035 0.000 2.114 528 E HA 0.332 4.682 4.350 -0.000 0.000 0.266 528 E C -1.008 175.618 176.600 0.043 0.000 0.896 528 E CA -0.372 56.014 56.400 -0.022 0.000 0.750 528 E CB 0.614 30.339 29.700 0.043 0.000 1.121 528 E HN 0.390 nan 8.360 nan 0.000 0.413 529 L N 4.284 125.537 121.223 0.049 0.000 2.301 529 L HA 0.668 5.008 4.340 -0.000 0.000 0.264 529 L C -0.528 176.594 176.870 0.421 0.000 1.016 529 L CA -1.245 53.697 54.840 0.171 0.000 0.821 529 L CB 1.324 43.398 42.059 0.025 0.000 1.346 529 L HN 0.510 nan 8.230 nan 0.000 0.429 530 F N -1.416 118.714 119.950 0.300 0.000 2.613 530 F HA 0.826 5.352 4.527 -0.001 0.000 0.314 530 F C -0.634 175.111 175.800 -0.091 0.000 1.075 530 F CA -0.620 57.496 58.000 0.194 0.000 0.945 530 F CB 2.074 41.114 39.000 0.067 0.000 1.310 530 F HN 0.337 nan 8.300 nan 0.000 0.467 531 T N 1.066 115.506 114.554 -0.189 0.000 2.900 531 T HA 0.308 4.658 4.350 -0.000 0.000 0.295 531 T C -0.087 174.594 174.700 -0.031 0.000 1.044 531 T CA -0.568 61.222 62.100 -0.517 0.000 0.995 531 T CB 1.097 69.379 68.868 -0.977 0.000 1.072 531 T HN 0.881 nan 8.240 nan 0.000 0.473 532 N N 2.495 121.166 118.700 -0.048 0.000 2.280 532 N HA 0.047 4.786 4.740 -0.000 0.000 0.192 532 N C -0.137 175.448 175.510 0.124 0.000 1.109 532 N CA -0.311 52.810 53.050 0.118 0.000 0.855 532 N CB 0.165 38.706 38.487 0.090 0.000 0.974 532 N HN 0.290 nan 8.380 nan 0.000 0.482 533 R N 0.858 121.380 120.500 0.036 0.000 2.248 533 R HA 0.067 4.407 4.340 -0.000 0.000 0.337 533 R C 0.227 176.653 176.300 0.210 0.000 1.085 533 R CA -0.501 55.634 56.100 0.059 0.000 0.934 533 R CB -0.299 29.989 30.300 -0.020 0.000 1.034 533 R HN 0.227 nan 8.270 nan 0.000 0.465 534 W N 1.781 123.056 121.300 -0.042 0.000 2.374 534 W HA -0.090 4.569 4.660 -0.001 0.000 0.288 534 W C 1.321 177.804 176.519 -0.060 0.000 1.218 534 W CA 0.335 57.657 57.345 -0.039 0.000 1.245 534 W CB -0.527 28.929 29.460 -0.008 0.000 1.126 534 W HN 0.497 nan 8.180 nan 0.000 0.545 535 N N 0.106 118.912 118.700 0.177 0.000 2.205 535 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 535 N C 1.770 177.303 175.510 0.039 0.000 1.015 535 N CA 1.123 54.224 53.050 0.084 0.000 0.862 535 N CB -0.829 37.697 38.487 0.065 0.000 0.986 535 N HN 0.206 nan 8.380 nan 0.000 0.429 536 L N 0.917 122.168 121.223 0.046 0.000 2.376 536 L HA -0.076 4.263 4.340 -0.000 0.000 0.219 536 L C 2.192 179.015 176.870 -0.077 0.000 1.133 536 L CA 0.476 55.355 54.840 0.065 0.000 0.816 536 L CB -0.173 41.957 42.059 0.119 0.000 0.933 536 L HN 0.191 nan 8.230 nan 0.000 0.449 537 Q N -0.145 119.484 119.800 -0.285 0.000 1.975 537 Q HA -0.227 4.113 4.340 -0.000 0.000 0.205 537 Q C 2.427 178.143 176.000 -0.474 0.000 0.990 537 Q CA 2.252 57.586 55.803 -0.781 0.000 0.845 537 Q CB -0.295 28.023 28.738 -0.700 0.000 0.913 537 Q HN 0.586 nan 8.270 nan 0.000 0.420 538 S N 0.747 116.312 115.700 -0.225 0.000 2.402 538 S HA -0.082 4.387 4.470 -0.000 0.000 0.229 538 S C 2.030 176.591 174.600 -0.065 0.000 1.021 538 S CA 0.761 58.894 58.200 -0.113 0.000 0.974 538 S CB -0.512 62.640 63.200 -0.079 0.000 0.800 538 S HN 0.244 nan 8.310 nan 0.000 0.484 539 L N 0.634 121.820 121.223 -0.063 0.000 2.017 539 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 539 L C 2.644 179.564 176.870 0.084 0.000 1.073 539 L CA 1.210 55.998 54.840 -0.087 0.000 0.745 539 L CB -0.723 41.267 42.059 -0.116 0.000 0.894 539 L HN 0.294 nan 8.230 nan 0.000 0.432 540 L N -0.662 120.695 121.223 0.224 0.000 2.093 540 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 540 L C 2.526 179.574 176.870 0.296 0.000 1.085 540 L CA 0.647 55.707 54.840 0.367 0.000 0.755 540 L CB -0.318 42.018 42.059 0.463 0.000 0.904 540 L HN 0.234 nan 8.230 nan 0.000 0.435 541 L N -0.930 120.428 121.223 0.225 0.000 2.093 541 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 541 L C 2.574 179.522 176.870 0.129 0.000 1.085 541 L CA 1.550 56.517 54.840 0.212 0.000 0.755 541 L CB -0.303 41.867 42.059 0.185 0.000 0.904 541 L HN 0.064 nan 8.230 nan 0.000 0.435 542 S N -0.247 115.499 115.700 0.077 0.000 2.368 542 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 542 S C 2.099 176.738 174.600 0.066 0.000 1.030 542 S CA 1.113 59.337 58.200 0.039 0.000 0.999 542 S CB -0.562 62.623 63.200 -0.024 0.000 0.844 542 S HN 0.653 nan 8.310 nan 0.000 0.459 543 A N 1.183 124.074 122.820 0.119 0.000 1.933 543 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 543 A C 2.104 179.768 177.584 0.133 0.000 1.175 543 A CA 1.732 53.872 52.037 0.172 0.000 0.628 543 A CB -0.681 18.526 19.000 0.346 0.000 0.814 543 A HN 0.575 nan 8.150 nan 0.000 0.444 544 Q N -0.295 119.587 119.800 0.137 0.000 2.020 544 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 544 Q C 1.989 178.039 176.000 0.084 0.000 0.982 544 Q CA 1.829 57.698 55.803 0.110 0.000 0.838 544 Q CB -0.255 28.563 28.738 0.132 0.000 0.899 544 Q HN 0.697 nan 8.270 nan 0.000 0.423 545 I N 0.719 121.338 120.570 0.080 0.000 2.226 545 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 545 I C 2.312 178.457 176.117 0.047 0.000 1.100 545 I CA 1.700 63.035 61.300 0.059 0.000 1.374 545 I CB -0.359 37.672 38.000 0.051 0.000 1.057 545 I HN 0.409 nan 8.210 nan 0.000 0.413 546 T N -2.070 112.512 114.554 0.048 0.000 3.100 546 T HA 0.244 4.594 4.350 -0.000 0.000 0.253 546 T C 1.441 176.166 174.700 0.042 0.000 1.118 546 T CA 0.377 62.500 62.100 0.039 0.000 1.058 546 T CB 0.251 69.138 68.868 0.033 0.000 0.953 546 T HN 0.535 nan 8.240 nan 0.000 0.515 547 G N 1.897 110.727 108.800 0.050 0.000 2.225 547 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 547 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 547 G C -0.022 174.907 174.900 0.048 0.000 1.060 547 G CA 0.169 45.295 45.100 0.045 0.000 0.833 547 G HN 0.584 nan 8.290 nan 0.000 0.498 548 M N 0.191 119.832 119.600 0.069 0.000 2.226 548 M HA 0.315 4.795 4.480 -0.000 0.000 0.324 548 M C 0.761 177.097 176.300 0.059 0.000 1.112 548 M CA 0.514 55.862 55.300 0.080 0.000 1.176 548 M CB 0.544 33.229 32.600 0.142 0.000 1.430 548 M HN 0.109 nan 8.290 nan 0.000 0.462 549 T N 2.411 116.990 114.554 0.043 0.000 2.744 549 T HA 0.483 4.832 4.350 -0.000 0.000 0.291 549 T C -0.403 174.287 174.700 -0.016 0.000 0.957 549 T CA -0.739 61.364 62.100 0.005 0.000 1.002 549 T CB 0.444 69.311 68.868 -0.002 0.000 0.919 549 T HN 0.519 nan 8.240 nan 0.000 0.468 550 V N 1.716 121.588 119.914 -0.070 0.000 2.667 550 V HA 0.839 4.958 4.120 -0.000 0.000 0.308 550 V C -0.146 175.838 176.094 -0.184 0.000 1.048 550 V CA -0.669 61.527 62.300 -0.172 0.000 0.928 550 V CB 1.970 33.642 31.823 -0.252 0.000 1.004 550 V HN 0.732 nan 8.190 nan 0.000 0.444 551 T N 5.396 119.819 114.554 -0.218 0.000 2.791 551 T HA 0.617 4.966 4.350 -0.000 0.000 0.288 551 T C -0.276 174.285 174.700 -0.231 0.000 0.999 551 T CA -0.040 61.950 62.100 -0.184 0.000 0.952 551 T CB 0.719 69.512 68.868 -0.125 0.000 0.938 551 T HN 0.636 nan 8.240 nan 0.000 0.444 552 I N 3.771 124.188 120.570 -0.255 0.000 2.315 552 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 552 I C 0.255 176.262 176.117 -0.183 0.000 1.006 552 I CA -0.679 60.440 61.300 -0.302 0.000 1.265 552 I CB 1.073 38.755 38.000 -0.530 0.000 1.387 552 I HN 0.313 nan 8.210 nan 0.000 0.475 553 K N 4.490 124.826 120.400 -0.107 0.000 2.235 553 K HA 0.655 4.975 4.320 -0.000 0.000 0.266 553 K C -0.472 176.115 176.600 -0.021 0.000 0.980 553 K CA -0.499 55.754 56.287 -0.058 0.000 0.849 553 K CB 2.004 34.483 32.500 -0.036 0.000 1.098 553 K HN 0.537 nan 8.250 nan 0.000 0.445 554 T N 1.086 115.621 114.554 -0.031 0.000 2.977 554 T HA 0.159 4.509 4.350 -0.000 0.000 0.345 554 T C -0.364 174.321 174.700 -0.025 0.000 1.562 554 T CA -0.703 61.387 62.100 -0.016 0.000 1.090 554 T CB 0.991 69.858 68.868 -0.002 0.000 1.383 554 T HN 0.650 nan 8.240 nan 0.000 0.484 555 N N 1.500 120.191 118.700 -0.014 0.000 2.409 555 N HA 0.204 4.943 4.740 -0.000 0.000 0.179 555 N C 1.024 176.543 175.510 0.015 0.000 1.032 555 N CA 0.600 53.651 53.050 0.002 0.000 0.898 555 N CB 0.209 38.701 38.487 0.009 0.000 0.971 555 N HN 0.616 nan 8.380 nan 0.000 0.441 556 A N 0.463 123.267 122.820 -0.028 0.000 3.202 556 A HA 0.182 4.502 4.320 -0.000 0.000 0.258 556 A C -0.053 177.346 177.584 -0.309 0.000 1.572 556 A CA -0.357 51.625 52.037 -0.092 0.000 1.241 556 A CB -0.656 18.265 19.000 -0.133 0.000 1.127 556 A HN 0.401 nan 8.150 nan 0.000 0.648 557 c N 2.862 121.405 118.600 -0.095 0.000 2.518 557 c HA 0.573 5.142 4.570 -0.000 0.000 0.456 557 c C 0.097 174.185 174.090 -0.004 0.000 1.016 557 c CA -0.146 56.127 56.329 -0.092 0.000 1.210 557 c CB -2.564 39.927 42.510 -0.032 0.000 1.542 557 c HN 0.854 nan 8.230 nan 0.000 0.545 558 H N 0.911 119.983 119.070 0.004 0.000 3.003 558 H HA 0.415 4.971 4.556 -0.000 0.000 0.327 558 H C -0.817 174.530 175.328 0.030 0.000 1.353 558 H CA -0.932 55.124 56.048 0.013 0.000 1.142 558 H CB -0.151 29.622 29.762 0.019 0.000 1.864 558 H HN 0.167 nan 8.280 nan 0.000 0.529 559 N N 0.465 119.274 118.700 0.182 0.000 2.412 559 N HA 0.251 4.991 4.740 -0.000 0.000 0.258 559 N C 1.248 176.891 175.510 0.222 0.000 1.236 559 N CA 2.059 55.194 53.050 0.142 0.000 0.882 559 N CB 0.794 39.351 38.487 0.117 0.000 1.066 559 N HN 1.129 nan 8.380 nan 0.000 0.465 560 G N 0.706 109.616 108.800 0.182 0.000 2.159 560 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.256 560 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.256 560 G C 0.559 175.629 174.900 0.283 0.000 0.977 560 G CA 0.206 45.468 45.100 0.270 0.000 0.652 560 G HN 0.867 nan 8.290 nan 0.000 0.531 561 G N -0.370 108.418 108.800 -0.020 0.000 2.572 561 G HA2 0.679 4.638 3.960 -0.000 0.000 0.261 561 G HA3 0.679 4.638 3.960 -0.000 0.000 0.261 561 G C 0.446 175.212 174.900 -0.223 0.000 1.197 561 G CA 0.809 45.737 45.100 -0.286 0.000 0.870 561 G HN 1.296 nan 8.290 nan 0.000 0.548 562 T N -2.138 112.219 114.554 -0.328 0.000 2.944 562 T HA 0.762 5.112 4.350 -0.000 0.000 0.284 562 T C -0.499 174.112 174.700 -0.148 0.000 1.010 562 T CA -0.658 61.135 62.100 -0.513 0.000 1.025 562 T CB 1.555 70.048 68.868 -0.625 0.000 1.079 562 T HN 1.099 nan 8.240 nan 0.000 0.516 563 F N -1.347 118.417 119.950 -0.311 0.000 2.686 563 F HA 0.719 5.246 4.527 -0.000 0.000 0.311 563 F C 0.082 175.806 175.800 -0.125 0.000 1.128 563 F CA -0.568 57.325 58.000 -0.180 0.000 0.946 563 F CB 1.445 40.357 39.000 -0.146 0.000 1.336 563 F HN 0.683 nan 8.300 nan 0.000 0.457 564 S N -1.769 113.903 115.700 -0.046 0.000 2.760 564 S HA 0.314 4.784 4.470 -0.000 0.000 0.263 564 S C -0.780 173.861 174.600 0.067 0.000 1.007 564 S CA -0.363 57.774 58.200 -0.105 0.000 1.358 564 S CB -0.307 62.825 63.200 -0.113 0.000 1.228 564 S HN 0.701 nan 8.310 nan 0.000 0.684 565 E N 1.319 121.621 120.200 0.171 0.000 2.191 565 E HA 0.664 5.013 4.350 -0.000 0.000 0.263 565 E C -1.546 175.107 176.600 0.088 0.000 0.881 565 E CA -0.712 55.752 56.400 0.106 0.000 0.757 565 E CB 2.355 32.084 29.700 0.049 0.000 1.147 565 E HN 0.217 nan 8.360 nan 0.000 0.414 566 V N 4.277 124.193 119.914 0.004 0.000 2.808 566 V HA 0.446 4.566 4.120 -0.000 0.000 0.308 566 V C -0.455 175.460 176.094 -0.297 0.000 1.099 566 V CA -0.757 61.416 62.300 -0.212 0.000 0.920 566 V CB 1.959 33.565 31.823 -0.362 0.000 1.014 566 V HN 0.612 nan 8.190 nan 0.000 0.425 567 I N 3.907 124.277 120.570 -0.332 0.000 2.354 567 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 567 I C -1.112 174.815 176.117 -0.317 0.000 0.989 567 I CA -0.222 60.956 61.300 -0.202 0.000 1.188 567 I CB 1.388 39.332 38.000 -0.093 0.000 1.342 567 I HN 0.452 nan 8.210 nan 0.000 0.457 568 F N 5.860 125.817 119.950 0.012 0.000 2.361 568 F HA 0.492 5.019 4.527 -0.000 0.000 0.364 568 F C 0.762 176.566 175.800 0.006 0.000 1.120 568 F CA -0.530 57.477 58.000 0.011 0.000 1.102 568 F CB 0.664 39.675 39.000 0.018 0.000 1.183 568 F HN 0.345 nan 8.300 nan 0.000 0.476 569 R N 0.000 120.579 120.500 0.131 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 0.082 0.000 0.921 569 R CB 0.000 30.321 30.300 0.035 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535