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 2waq_1_N DATA FIRST_RESID 1 DATA SEQUENCE MMIPIRCFTc GSLIADKWQP FITRVNAGEN PGKVLDDLGV KRYCcRRMLL DATA SEQUENCE SHIDIISEVI HYTR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 M N 0.744 120.334 119.600 -0.016 0.000 7.306 2 M HA -0.163 4.317 4.480 0.000 0.000 0.157 2 M C -0.577 175.658 176.300 -0.109 0.000 0.491 2 M CA 0.590 55.839 55.300 -0.085 0.000 1.310 2 M CB -1.141 31.402 32.600 -0.094 0.000 0.430 2 M HN 0.629 nan 8.290 nan 0.000 0.190 3 I N 1.447 121.722 120.570 -0.492 0.000 2.618 3 I HA 0.337 4.507 4.170 0.000 0.000 0.284 3 I C -1.606 174.276 176.117 -0.391 0.000 1.146 3 I CA -1.311 59.492 61.300 -0.828 0.000 1.425 3 I CB -0.415 37.028 38.000 -0.927 0.000 1.383 3 I HN 0.297 nan 8.210 nan 0.000 0.562 4 P HA 0.142 nan 4.420 nan 0.000 0.266 4 P C -0.153 176.988 177.300 -0.266 0.000 1.215 4 P CA -0.147 62.810 63.100 -0.237 0.000 0.763 4 P CB 0.737 32.236 31.700 -0.334 0.000 0.806 5 I N 4.051 124.519 120.570 -0.170 0.000 2.598 5 I HA 0.089 4.259 4.170 0.000 0.000 0.284 5 I C 0.245 176.269 176.117 -0.156 0.000 1.140 5 I CA 0.016 61.233 61.300 -0.139 0.000 1.420 5 I CB -0.136 37.815 38.000 -0.082 0.000 1.387 5 I HN 0.459 nan 8.210 nan 0.000 0.553 6 R N 4.054 124.457 120.500 -0.162 0.000 1.156 6 R HA -0.164 4.176 4.340 0.000 0.000 0.422 6 R C -0.645 175.481 176.300 -0.289 0.000 1.346 6 R CA 0.335 56.336 56.100 -0.164 0.000 1.139 6 R CB -1.385 28.857 30.300 -0.096 0.000 3.355 6 R HN 0.920 nan 8.270 nan 0.000 0.502 7 C N 4.744 123.887 119.300 -0.262 0.000 2.648 7 C HA 0.235 4.695 4.460 0.000 0.000 0.419 7 C C 2.010 176.863 174.990 -0.229 0.000 1.352 7 C CA -0.305 58.511 59.018 -0.336 0.000 1.816 7 C CB -0.671 26.946 27.740 -0.205 0.000 2.598 7 C HN 0.651 nan 8.230 nan 0.000 0.598 8 F N 2.861 122.785 119.950 -0.043 0.000 2.161 8 F HA -0.133 4.394 4.527 0.000 0.000 0.300 8 F C 2.439 178.215 175.800 -0.039 0.000 1.089 8 F CA 1.908 59.887 58.000 -0.035 0.000 1.282 8 F CB -0.552 38.431 39.000 -0.027 0.000 1.010 8 F HN 0.668 nan 8.300 nan 0.000 0.485 9 T N -0.223 114.396 114.554 0.108 0.000 2.706 9 T HA -0.162 4.189 4.350 0.000 0.000 0.255 9 T C 2.136 176.828 174.700 -0.014 0.000 1.048 9 T CA 1.496 63.615 62.100 0.033 0.000 1.153 9 T CB -0.764 68.095 68.868 -0.014 0.000 0.865 9 T HN 0.520 nan 8.240 nan 0.000 0.414 10 c N 0.713 119.281 118.600 -0.052 0.000 2.518 10 c HA 0.602 5.172 4.570 0.000 0.000 0.279 10 c C 2.468 176.532 174.090 -0.044 0.000 1.279 10 c CA 0.416 56.709 56.329 -0.061 0.000 1.703 10 c CB -1.088 41.371 42.510 -0.086 0.000 2.072 10 c HN 0.770 nan 8.230 nan 0.000 0.487 11 G N 0.552 109.320 108.800 -0.052 0.000 2.316 11 G HA2 -0.111 3.849 3.960 0.000 0.000 0.203 11 G HA3 -0.111 3.849 3.960 0.000 0.000 0.203 11 G C 0.266 175.132 174.900 -0.056 0.000 0.999 11 G CA 0.343 45.417 45.100 -0.043 0.000 0.649 11 G HN 1.236 nan 8.290 nan 0.000 0.489 12 S N 1.062 116.724 115.700 -0.064 0.000 2.579 12 S HA 0.654 5.124 4.470 0.000 0.000 0.275 12 S C 0.537 175.090 174.600 -0.078 0.000 1.345 12 S CA -0.448 57.715 58.200 -0.062 0.000 1.031 12 S CB 1.540 64.706 63.200 -0.057 0.000 0.892 12 S HN 0.678 nan 8.310 nan 0.000 0.529 13 L N 1.733 122.917 121.223 -0.065 0.000 2.483 13 L HA 0.175 4.515 4.340 0.000 0.000 0.276 13 L C 1.103 177.923 176.870 -0.083 0.000 1.213 13 L CA 0.306 55.102 54.840 -0.072 0.000 0.843 13 L CB 0.042 42.072 42.059 -0.049 0.000 1.107 13 L HN 0.717 nan 8.230 nan 0.000 0.487 14 I N 0.433 120.942 120.570 -0.101 0.000 4.866 14 I HA 0.096 4.266 4.170 0.000 0.000 0.325 14 I C 1.993 178.067 176.117 -0.071 0.000 1.240 14 I CA 0.808 62.044 61.300 -0.106 0.000 1.355 14 I CB -0.912 36.983 38.000 -0.176 0.000 1.395 14 I HN 0.689 nan 8.210 nan 0.000 0.479 15 A N 2.030 124.797 122.820 -0.087 0.000 1.917 15 A HA -0.251 4.069 4.320 0.000 0.000 0.219 15 A C 1.865 179.466 177.584 0.029 0.000 1.182 15 A CA 2.430 54.428 52.037 -0.065 0.000 0.633 15 A CB -0.748 18.203 19.000 -0.083 0.000 0.819 15 A HN 0.581 nan 8.150 nan 0.000 0.448 16 D N -0.253 120.161 120.400 0.022 0.000 2.219 16 D HA -0.142 4.498 4.640 0.000 0.000 0.205 16 D C 1.241 177.588 176.300 0.079 0.000 0.970 16 D CA 1.360 55.388 54.000 0.048 0.000 0.851 16 D CB -0.396 40.416 40.800 0.021 0.000 0.943 16 D HN 0.480 nan 8.370 nan 0.000 0.488 17 K N -1.040 119.406 120.400 0.075 0.000 2.446 17 K HA 0.100 4.421 4.320 0.000 0.000 0.203 17 K C 0.785 177.477 176.600 0.153 0.000 1.027 17 K CA -0.465 55.871 56.287 0.081 0.000 1.166 17 K CB 0.021 32.540 32.500 0.032 0.000 0.869 17 K HN 0.145 nan 8.250 nan 0.000 0.504 18 W N 1.564 122.872 121.300 0.013 0.000 2.480 18 W HA -0.076 4.584 4.660 0.000 0.000 0.299 18 W C 1.820 178.419 176.519 0.134 0.000 1.187 18 W CA 1.044 58.431 57.345 0.071 0.000 1.347 18 W CB 0.259 29.727 29.460 0.014 0.000 1.121 18 W HN 0.012 nan 8.180 nan 0.000 0.533 19 Q N 0.388 120.250 119.800 0.104 0.000 2.077 19 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 19 Q C -0.033 175.873 176.000 -0.157 0.000 0.989 19 Q CA 2.556 58.300 55.803 -0.099 0.000 0.853 19 Q CB -2.297 26.474 28.738 0.055 0.000 0.907 19 Q HN 0.304 nan 8.270 nan 0.000 0.418 20 P HA -0.167 nan 4.420 nan 0.000 0.217 20 P C 1.435 178.701 177.300 -0.056 0.000 1.150 20 P CA 1.020 64.095 63.100 -0.042 0.000 0.832 20 P CB -0.353 31.355 31.700 0.013 0.000 0.787 21 F N 2.562 122.397 119.950 -0.192 0.000 2.075 21 F HA -0.175 4.352 4.527 0.000 0.000 0.297 21 F C 2.051 177.700 175.800 -0.251 0.000 1.113 21 F CA 1.551 59.440 58.000 -0.185 0.000 1.218 21 F CB -1.042 37.871 39.000 -0.144 0.000 0.984 21 F HN -0.234 nan 8.300 nan 0.000 0.472 22 I N -1.522 118.694 120.570 -0.591 0.000 2.546 22 I HA -0.105 4.065 4.170 0.000 0.000 0.255 22 I C 1.925 177.769 176.117 -0.454 0.000 1.163 22 I CA 1.784 62.686 61.300 -0.664 0.000 1.457 22 I CB -1.744 35.783 38.000 -0.788 0.000 1.092 22 I HN 0.031 nan 8.210 nan 0.000 0.434 23 T N 0.683 115.022 114.554 -0.358 0.000 2.867 23 T HA -0.022 4.328 4.350 0.000 0.000 0.268 23 T C 1.956 176.536 174.700 -0.200 0.000 1.057 23 T CA 1.460 63.422 62.100 -0.230 0.000 1.136 23 T CB -0.252 68.517 68.868 -0.166 0.000 0.874 23 T HN 0.416 nan 8.240 nan 0.000 0.466 24 R N 0.152 120.516 120.500 -0.226 0.000 2.210 24 R HA 0.180 4.520 4.340 0.000 0.000 0.203 24 R C 2.244 178.413 176.300 -0.218 0.000 1.010 24 R CA 0.245 56.237 56.100 -0.180 0.000 1.008 24 R CB -0.094 30.127 30.300 -0.132 0.000 0.923 24 R HN 0.220 nan 8.270 nan 0.000 0.469 25 V N 1.536 121.244 119.914 -0.344 0.000 2.407 25 V HA -0.159 3.961 4.120 0.000 0.000 0.245 25 V C 1.543 177.509 176.094 -0.215 0.000 1.041 25 V CA 1.430 63.529 62.300 -0.335 0.000 1.040 25 V CB -0.330 31.154 31.823 -0.565 0.000 0.671 25 V HN 0.304 nan 8.190 nan 0.000 0.455 26 N N 0.629 119.204 118.700 -0.208 0.000 2.381 26 N HA -0.072 4.669 4.740 0.000 0.000 0.182 26 N C 1.778 177.228 175.510 -0.101 0.000 1.025 26 N CA 1.393 54.361 53.050 -0.135 0.000 0.888 26 N CB -0.196 38.215 38.487 -0.128 0.000 0.965 26 N HN 0.510 nan 8.380 nan 0.000 0.438 27 A N -0.062 122.694 122.820 -0.107 0.000 1.854 27 A HA 0.254 4.574 4.320 0.000 0.000 0.214 27 A C 1.708 179.253 177.584 -0.064 0.000 1.192 27 A CA 1.951 53.942 52.037 -0.078 0.000 0.611 27 A CB -0.390 18.564 19.000 -0.077 0.000 0.832 27 A HN 0.354 nan 8.150 nan 0.000 0.442 28 G N -1.733 107.024 108.800 -0.071 0.000 3.732 28 G HA2 0.034 3.995 3.960 0.000 0.000 0.220 28 G HA3 0.034 3.995 3.960 0.000 0.000 0.220 28 G C -0.127 174.743 174.900 -0.051 0.000 0.903 28 G CA 0.241 45.308 45.100 -0.055 0.000 0.896 28 G HN 0.499 nan 8.290 nan 0.000 0.685 29 E N 1.017 121.179 120.200 -0.063 0.000 2.313 29 E HA 0.324 4.674 4.350 0.000 0.000 0.272 29 E C -0.172 176.397 176.600 -0.052 0.000 1.038 29 E CA -0.768 55.602 56.400 -0.050 0.000 0.863 29 E CB 0.562 30.233 29.700 -0.049 0.000 1.060 29 E HN 0.134 nan 8.360 nan 0.000 0.402 30 N N 4.247 122.933 118.700 -0.024 0.000 2.468 30 N HA -0.003 4.737 4.740 0.000 0.000 0.265 30 N C -1.691 173.828 175.510 0.015 0.000 1.199 30 N CA -1.131 51.916 53.050 -0.005 0.000 0.928 30 N CB 1.069 39.562 38.487 0.010 0.000 1.059 30 N HN 0.389 nan 8.380 nan 0.000 0.467 31 P HA -0.098 nan 4.420 nan 0.000 0.219 31 P C 1.171 178.597 177.300 0.209 0.000 1.146 31 P CA 0.968 64.159 63.100 0.152 0.000 0.808 31 P CB 0.076 31.913 31.700 0.227 0.000 0.779 32 G N 0.858 109.731 108.800 0.122 0.000 2.421 32 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 32 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 32 G C 1.693 176.640 174.900 0.078 0.000 1.171 32 G CA 0.611 45.767 45.100 0.093 0.000 0.775 32 G HN 0.285 nan 8.290 nan 0.000 0.543 33 K N -0.132 120.305 120.400 0.062 0.000 2.305 33 K HA 0.133 4.453 4.320 0.000 0.000 0.199 33 K C 2.519 179.152 176.600 0.055 0.000 1.047 33 K CA 0.278 56.593 56.287 0.046 0.000 0.976 33 K CB 0.125 32.641 32.500 0.028 0.000 0.765 33 K HN 0.227 nan 8.250 nan 0.000 0.474 34 V N 1.706 121.668 119.914 0.080 0.000 2.358 34 V HA -0.216 3.904 4.120 0.000 0.000 0.246 34 V C 2.090 178.259 176.094 0.125 0.000 1.047 34 V CA 1.530 63.887 62.300 0.096 0.000 1.035 34 V CB -0.341 31.545 31.823 0.106 0.000 0.658 34 V HN 0.244 nan 8.190 nan 0.000 0.452 35 L N -0.372 120.941 121.223 0.150 0.000 2.291 35 L HA -0.092 4.248 4.340 0.000 0.000 0.214 35 L C 2.082 178.979 176.870 0.046 0.000 1.120 35 L CA 1.090 55.982 54.840 0.086 0.000 0.799 35 L CB -0.506 41.577 42.059 0.040 0.000 0.925 35 L HN 0.304 nan 8.230 nan 0.000 0.446 36 D N -0.489 119.940 120.400 0.048 0.000 2.277 36 D HA -0.154 4.487 4.640 0.000 0.000 0.208 36 D C 1.579 177.895 176.300 0.026 0.000 0.962 36 D CA 0.903 54.922 54.000 0.032 0.000 0.865 36 D CB 0.211 41.030 40.800 0.031 0.000 0.939 36 D HN 0.317 nan 8.370 nan 0.000 0.510 37 D N -0.596 119.823 120.400 0.031 0.000 2.213 37 D HA 0.007 4.647 4.640 0.000 0.000 0.205 37 D C 0.648 176.961 176.300 0.022 0.000 0.961 37 D CA 0.359 54.373 54.000 0.024 0.000 0.853 37 D CB 0.413 41.227 40.800 0.023 0.000 0.967 37 D HN 0.035 nan 8.370 nan 0.000 0.496 38 L N -0.424 120.816 121.223 0.028 0.000 2.456 38 L HA 0.394 4.735 4.340 0.000 0.000 0.257 38 L C 1.586 178.462 176.870 0.010 0.000 1.162 38 L CA -0.313 54.539 54.840 0.021 0.000 0.808 38 L CB 1.114 43.192 42.059 0.031 0.000 1.136 38 L HN -0.018 nan 8.230 nan 0.000 0.466 39 G N 1.079 109.881 108.800 0.003 0.000 3.375 39 G HA2 0.189 4.149 3.960 0.000 0.000 0.247 39 G HA3 0.189 4.149 3.960 0.000 0.000 0.247 39 G C 0.026 174.918 174.900 -0.013 0.000 1.343 39 G CA -0.274 44.824 45.100 -0.004 0.000 1.368 39 G HN 0.236 nan 8.290 nan 0.000 0.549 40 V N 1.333 121.238 119.914 -0.014 0.000 2.439 40 V HA 0.118 4.239 4.120 0.000 0.000 0.271 40 V C 0.969 177.051 176.094 -0.021 0.000 1.040 40 V CA -0.402 61.881 62.300 -0.029 0.000 1.002 40 V CB 0.974 32.772 31.823 -0.042 0.000 1.000 40 V HN 0.285 nan 8.190 nan 0.000 0.477 41 K N 4.248 124.630 120.400 -0.031 0.000 2.118 41 K HA 0.215 4.536 4.320 0.000 0.000 0.204 41 K C 0.788 177.376 176.600 -0.019 0.000 1.049 41 K CA 0.243 56.515 56.287 -0.025 0.000 1.016 41 K CB 0.089 32.566 32.500 -0.038 0.000 1.204 41 K HN 0.486 nan 8.250 nan 0.000 0.456 42 R N 0.546 121.016 120.500 -0.050 0.000 2.652 42 R HA 0.021 4.361 4.340 0.000 0.000 0.272 42 R C 1.748 178.021 176.300 -0.045 0.000 1.162 42 R CA 0.168 56.227 56.100 -0.068 0.000 1.199 42 R CB -0.132 30.053 30.300 -0.191 0.000 1.166 42 R HN 0.482 nan 8.270 nan 0.000 0.597 43 Y N -1.198 119.095 120.300 -0.012 0.000 2.439 43 Y HA -0.067 4.484 4.550 0.000 0.000 0.292 43 Y C 1.897 177.788 175.900 -0.014 0.000 1.130 43 Y CA 0.287 58.379 58.100 -0.012 0.000 1.254 43 Y CB -0.931 37.528 38.460 -0.003 0.000 1.000 43 Y HN 0.605 nan 8.280 nan 0.000 0.554 44 C N -0.662 118.388 119.300 -0.418 0.000 2.466 44 C HA -0.102 4.358 4.460 0.000 0.000 0.278 44 C C 2.393 177.306 174.990 -0.127 0.000 1.288 44 C CA 0.387 59.247 59.018 -0.262 0.000 1.722 44 C CB -1.495 26.038 27.740 -0.345 0.000 2.017 44 C HN 0.686 nan 8.230 nan 0.000 0.488 45 c N 0.260 118.778 118.600 -0.137 0.000 2.468 45 c HA 0.098 4.668 4.570 0.000 0.000 0.277 45 c C 2.947 176.974 174.090 -0.105 0.000 1.400 45 c CA 0.608 56.866 56.329 -0.120 0.000 1.770 45 c CB -1.728 40.714 42.510 -0.113 0.000 1.905 45 c HN 0.691 nan 8.230 nan 0.000 0.519 46 R N 1.480 121.937 120.500 -0.071 0.000 2.093 46 R HA -0.057 4.283 4.340 0.000 0.000 0.224 46 R C 2.613 178.873 176.300 -0.066 0.000 1.101 46 R CA 0.729 56.787 56.100 -0.070 0.000 0.979 46 R CB -0.379 29.913 30.300 -0.013 0.000 0.877 46 R HN 0.531 nan 8.270 nan 0.000 0.441 47 R N 0.555 121.054 120.500 -0.002 0.000 2.119 47 R HA -0.193 4.148 4.340 0.000 0.000 0.246 47 R C 1.932 178.234 176.300 0.004 0.000 1.146 47 R CA 1.870 57.988 56.100 0.030 0.000 0.962 47 R CB -0.288 30.061 30.300 0.081 0.000 0.863 47 R HN 0.192 nan 8.270 nan 0.000 0.442 48 M N 0.652 120.227 119.600 -0.042 0.000 2.103 48 M HA -0.240 4.240 4.480 0.000 0.000 0.255 48 M C 2.390 178.667 176.300 -0.038 0.000 1.074 48 M CA 1.763 57.020 55.300 -0.071 0.000 1.090 48 M CB -0.871 31.621 32.600 -0.181 0.000 1.325 48 M HN 0.271 nan 8.290 nan 0.000 0.403 49 L N -1.088 120.067 121.223 -0.113 0.000 2.162 49 L HA -0.071 4.269 4.340 0.000 0.000 0.205 49 L C 2.280 179.091 176.870 -0.099 0.000 1.086 49 L CA 0.349 55.095 54.840 -0.157 0.000 0.778 49 L CB -0.431 41.319 42.059 -0.515 0.000 0.928 49 L HN 0.199 nan 8.230 nan 0.000 0.446 50 L N -0.404 120.748 121.223 -0.119 0.000 2.551 50 L HA -0.080 4.260 4.340 0.000 0.000 0.228 50 L C 1.858 178.828 176.870 0.166 0.000 1.153 50 L CA 0.924 55.814 54.840 0.083 0.000 0.851 50 L CB -0.242 41.853 42.059 0.060 0.000 0.959 50 L HN 0.359 nan 8.230 nan 0.000 0.451 51 S N -3.857 111.935 115.700 0.154 0.000 2.666 51 S HA 0.070 4.540 4.470 0.000 0.000 0.239 51 S C 0.521 175.238 174.600 0.194 0.000 1.031 51 S CA -0.574 57.719 58.200 0.155 0.000 1.015 51 S CB -0.175 63.096 63.200 0.118 0.000 0.981 51 S HN 0.318 nan 8.310 nan 0.000 0.547 52 H N 0.713 119.870 119.070 0.145 0.000 2.562 52 H HA 0.460 5.016 4.556 0.000 0.000 0.352 52 H C 0.305 175.742 175.328 0.182 0.000 1.125 52 H CA 0.083 56.210 56.048 0.132 0.000 1.379 52 H CB 0.877 30.704 29.762 0.109 0.000 1.464 52 H HN 0.242 nan 8.280 nan 0.000 0.563 53 I N 1.192 121.486 120.570 -0.460 0.000 3.971 53 I HA -0.037 4.134 4.170 0.000 0.000 0.303 53 I C -0.031 175.914 176.117 -0.286 0.000 1.233 53 I CA 0.108 61.273 61.300 -0.225 0.000 1.346 53 I CB 0.413 38.333 38.000 -0.133 0.000 1.273 53 I HN 0.703 nan 8.210 nan 0.000 0.448 54 D N 1.506 121.478 120.400 -0.713 0.000 3.026 54 D HA -0.163 4.478 4.640 0.000 0.000 0.248 54 D C 0.927 177.144 176.300 -0.138 0.000 1.100 54 D CA 0.395 54.180 54.000 -0.359 0.000 0.855 54 D CB -0.544 40.163 40.800 -0.154 0.000 1.011 54 D HN 0.564 nan 8.370 nan 0.000 0.423 55 I N -1.177 119.313 120.570 -0.134 0.000 3.176 55 I HA -0.019 4.152 4.170 0.000 0.000 0.275 55 I C 2.249 178.342 176.117 -0.039 0.000 1.298 55 I CA 0.067 61.331 61.300 -0.059 0.000 1.445 55 I CB -0.274 37.697 38.000 -0.049 0.000 1.075 55 I HN 0.406 nan 8.210 nan 0.000 0.482 56 I N 2.192 122.732 120.570 -0.051 0.000 2.248 56 I HA -0.301 3.869 4.170 0.000 0.000 0.248 56 I C 2.287 178.363 176.117 -0.067 0.000 1.107 56 I CA 1.921 63.192 61.300 -0.048 0.000 1.373 56 I CB 0.076 38.048 38.000 -0.046 0.000 1.055 56 I HN 0.489 nan 8.210 nan 0.000 0.418 57 S N -0.802 114.873 115.700 -0.041 0.000 2.786 57 S HA 0.037 4.507 4.470 0.000 0.000 0.223 57 S C 1.180 175.732 174.600 -0.080 0.000 0.956 57 S CA 0.244 58.416 58.200 -0.047 0.000 0.961 57 S CB -0.172 63.056 63.200 0.047 0.000 0.784 57 S HN 0.599 nan 8.310 nan 0.000 0.519 58 E N 0.085 120.225 120.200 -0.101 0.000 2.391 58 E HA 0.127 4.477 4.350 0.000 0.000 0.206 58 E C 1.363 177.917 176.600 -0.076 0.000 0.851 58 E CA 0.222 56.613 56.400 -0.016 0.000 1.059 58 E CB 0.408 30.172 29.700 0.107 0.000 1.065 58 E HN 0.369 nan 8.360 nan 0.000 0.512 59 V N 1.390 121.272 119.914 -0.054 0.000 2.591 59 V HA -0.145 3.976 4.120 0.000 0.000 0.249 59 V C 2.209 178.300 176.094 -0.005 0.000 1.053 59 V CA 0.781 63.127 62.300 0.076 0.000 1.068 59 V CB -0.155 31.682 31.823 0.023 0.000 0.689 59 V HN 0.226 nan 8.190 nan 0.000 0.462 60 I N 1.509 121.934 120.570 -0.243 0.000 2.236 60 I HA -0.267 3.903 4.170 0.000 0.000 0.249 60 I C 1.843 177.846 176.117 -0.190 0.000 1.102 60 I CA 1.710 62.887 61.300 -0.204 0.000 1.365 60 I CB -0.429 37.460 38.000 -0.185 0.000 1.051 60 I HN 0.604 nan 8.210 nan 0.000 0.420 61 H N -1.664 117.343 119.070 -0.105 0.000 2.638 61 H HA 0.170 4.726 4.556 0.000 0.000 0.232 61 H C -0.204 174.772 175.328 -0.587 0.000 1.756 61 H CA -0.034 55.843 56.048 -0.284 0.000 1.234 61 H CB -0.465 29.106 29.762 -0.318 0.000 1.616 61 H HN 0.380 nan 8.280 nan 0.000 0.510 62 Y N 0.117 120.457 120.300 0.068 0.000 2.713 62 Y HA -0.025 4.525 4.550 0.000 0.000 0.265 62 Y C 1.367 177.284 175.900 0.028 0.000 1.177 62 Y CA 0.751 58.883 58.100 0.053 0.000 1.144 62 Y CB 0.606 39.089 38.460 0.038 0.000 1.360 62 Y HN 0.427 nan 8.280 nan 0.000 0.491 63 T N 0.352 114.999 114.554 0.155 0.000 14.167 63 T HA -0.334 4.016 4.350 0.000 0.000 0.419 63 T C 0.115 174.863 174.700 0.080 0.000 1.441 63 T CA 1.241 63.394 62.100 0.087 0.000 2.332 63 T CB -0.676 68.227 68.868 0.058 0.000 2.758 63 T HN 0.387 nan 8.240 nan 0.000 0.248 64 R N 0.000 120.535 120.500 0.058 0.000 2.786 64 R HA 0.000 4.340 4.340 0.000 0.000 0.208 64 R CA 0.000 56.126 56.100 0.043 0.000 0.921 64 R CB 0.000 30.317 30.300 0.028 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535