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 3gtj_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 I N 1.238 121.821 120.570 0.021 0.000 2.722 2 I HA 0.604 4.773 4.170 -0.002 0.000 0.295 2 I C -1.074 174.928 176.117 -0.193 0.000 1.161 2 I CA -1.179 60.086 61.300 -0.058 0.000 1.032 2 I CB 2.155 40.100 38.000 -0.092 0.000 1.244 2 I HN 0.258 nan 8.210 nan 0.000 0.421 3 V N 8.051 127.612 119.914 -0.589 0.000 2.678 3 V HA 0.066 4.185 4.120 -0.002 0.000 0.304 3 V C -1.921 173.894 176.094 -0.465 0.000 1.086 3 V CA -0.519 61.219 62.300 -0.938 0.000 1.246 3 V CB -0.981 30.369 31.823 -0.788 0.000 0.861 3 V HN 0.693 nan 8.190 nan 0.000 0.491 4 P HA 0.362 nan 4.420 nan 0.000 0.276 4 P C -0.634 176.506 177.300 -0.266 0.000 1.244 4 P CA -0.447 62.472 63.100 -0.301 0.000 0.801 4 P CB 0.610 32.083 31.700 -0.379 0.000 1.006 5 V N 2.346 122.145 119.914 -0.193 0.000 2.546 5 V HA 0.377 4.496 4.120 -0.002 0.000 0.284 5 V C 0.368 176.358 176.094 -0.174 0.000 1.050 5 V CA -0.625 61.587 62.300 -0.147 0.000 0.981 5 V CB -0.479 31.287 31.823 -0.096 0.000 0.990 5 V HN 0.596 nan 8.190 nan 0.000 0.474 6 R N 1.253 121.659 120.500 -0.157 0.000 1.238 6 R HA -0.142 4.197 4.340 -0.002 0.000 0.414 6 R C -0.051 176.097 176.300 -0.252 0.000 1.344 6 R CA 0.381 56.388 56.100 -0.154 0.000 1.242 6 R CB -1.309 28.931 30.300 -0.099 0.000 3.546 6 R HN 1.192 nan 8.270 nan 0.000 0.491 7 C N 4.049 123.219 119.300 -0.216 0.000 2.653 7 C HA 0.242 4.701 4.460 -0.002 0.000 0.421 7 C C 1.931 176.824 174.990 -0.161 0.000 1.334 7 C CA -0.484 58.377 59.018 -0.262 0.000 1.885 7 C CB -0.617 27.037 27.740 -0.143 0.000 2.645 7 C HN 0.675 nan 8.230 nan 0.000 0.601 8 F N 3.372 123.303 119.950 -0.031 0.000 2.063 8 F HA -0.214 4.312 4.527 -0.002 0.000 0.298 8 F C 2.797 178.582 175.800 -0.024 0.000 1.109 8 F CA 2.205 60.190 58.000 -0.025 0.000 1.212 8 F CB -0.682 38.308 39.000 -0.017 0.000 0.973 8 F HN 0.840 nan 8.300 nan 0.000 0.480 9 S N 0.382 116.188 115.700 0.176 0.000 2.361 9 S HA -0.238 4.231 4.470 -0.002 0.000 0.214 9 S C 2.089 176.706 174.600 0.028 0.000 1.034 9 S CA 1.095 59.343 58.200 0.079 0.000 1.025 9 S CB -1.410 61.819 63.200 0.048 0.000 0.996 9 S HN 0.539 nan 8.310 nan 0.000 0.422 10 C N 0.898 120.193 119.300 -0.008 0.000 8.321 10 C HA 0.729 5.188 4.460 -0.002 0.000 0.269 10 C C 2.486 177.463 174.990 -0.023 0.000 1.287 10 C CA 0.558 59.558 59.018 -0.029 0.000 2.009 10 C CB -1.331 26.376 27.740 -0.056 0.000 1.770 10 C HN 0.877 nan 8.230 nan 0.000 0.284 11 G N -0.808 107.967 108.800 -0.041 0.000 3.990 11 G HA2 0.034 3.993 3.960 -0.002 0.000 0.213 11 G HA3 0.034 3.993 3.960 -0.002 0.000 0.213 11 G C 0.063 174.929 174.900 -0.057 0.000 0.849 11 G CA -0.036 45.038 45.100 -0.043 0.000 0.857 11 G HN 0.661 nan 8.290 nan 0.000 0.484 12 K N 2.482 122.849 120.400 -0.056 0.000 2.438 12 K HA 0.167 4.486 4.320 -0.002 0.000 0.270 12 K C 1.183 177.743 176.600 -0.067 0.000 1.095 12 K CA 0.438 56.692 56.287 -0.055 0.000 1.174 12 K CB 0.272 32.740 32.500 -0.054 0.000 0.830 12 K HN 0.519 nan 8.250 nan 0.000 0.487 13 V N 3.561 123.441 119.914 -0.057 0.000 2.555 13 V HA -0.067 4.052 4.120 -0.002 0.000 0.299 13 V C 1.095 177.150 176.094 -0.065 0.000 1.012 13 V CA 0.190 62.453 62.300 -0.061 0.000 1.180 13 V CB 0.178 31.976 31.823 -0.042 0.000 0.887 13 V HN 0.605 nan 8.190 nan 0.000 0.476 14 V N 1.445 121.304 119.914 -0.091 0.000 3.635 14 V HA 0.367 4.486 4.120 -0.002 0.000 0.266 14 V C 2.188 178.238 176.094 -0.073 0.000 1.316 14 V CA 0.946 63.193 62.300 -0.089 0.000 1.060 14 V CB -0.422 31.321 31.823 -0.134 0.000 0.820 14 V HN 0.858 nan 8.190 nan 0.000 0.447 15 G N 2.404 111.151 108.800 -0.088 0.000 2.475 15 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.220 15 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.220 15 G C 1.133 176.033 174.900 0.000 0.000 1.125 15 G CA 1.398 46.455 45.100 -0.072 0.000 0.755 15 G HN 0.741 nan 8.290 nan 0.000 0.565 16 D N 0.238 120.644 120.400 0.011 0.000 2.347 16 D HA 0.014 4.653 4.640 -0.002 0.000 0.213 16 D C 1.854 178.198 176.300 0.074 0.000 0.985 16 D CA 0.471 54.495 54.000 0.040 0.000 0.879 16 D CB -0.206 40.606 40.800 0.019 0.000 0.919 16 D HN 0.298 nan 8.370 nan 0.000 0.526 17 K N -0.527 119.923 120.400 0.083 0.000 2.393 17 K HA 0.056 4.375 4.320 -0.002 0.000 0.193 17 K C 1.561 178.272 176.600 0.185 0.000 1.026 17 K CA -0.298 56.047 56.287 0.097 0.000 1.064 17 K CB 0.099 32.627 32.500 0.045 0.000 0.833 17 K HN 0.197 nan 8.250 nan 0.000 0.521 18 W N 2.783 124.092 121.300 0.014 0.000 2.354 18 W HA -0.237 4.422 4.660 -0.001 0.000 0.315 18 W C 1.203 177.808 176.519 0.143 0.000 1.206 18 W CA 1.436 58.828 57.345 0.079 0.000 1.290 18 W CB 0.233 29.721 29.460 0.046 0.000 1.152 18 W HN 0.046 nan 8.180 nan 0.000 0.489 19 E N 0.632 120.873 120.200 0.068 0.000 2.013 19 E HA -0.224 4.125 4.350 -0.002 0.000 0.202 19 E C 2.091 178.645 176.600 -0.077 0.000 1.018 19 E CA 1.946 58.310 56.400 -0.059 0.000 0.834 19 E CB -1.196 28.525 29.700 0.034 0.000 0.770 19 E HN 0.175 nan 8.360 nan 0.000 0.459 20 S N 0.924 116.626 115.700 0.004 0.000 2.390 20 S HA -0.265 4.204 4.470 -0.002 0.000 0.234 20 S C 1.773 176.382 174.600 0.014 0.000 1.063 20 S CA 1.850 60.058 58.200 0.013 0.000 1.108 20 S CB -0.791 62.435 63.200 0.043 0.000 0.975 20 S HN 0.311 nan 8.310 nan 0.000 0.442 21 Y N 1.985 122.210 120.300 -0.125 0.000 1.977 21 Y HA -0.262 4.287 4.550 -0.002 0.000 0.264 21 Y C 2.138 177.904 175.900 -0.223 0.000 1.167 21 Y CA 1.575 59.577 58.100 -0.163 0.000 1.102 21 Y CB -1.093 37.248 38.460 -0.198 0.000 0.948 21 Y HN 0.124 nan 8.280 nan 0.000 0.489 22 L N 0.654 121.630 121.223 -0.413 0.000 2.013 22 L HA -0.284 4.055 4.340 -0.002 0.000 0.212 22 L C 2.272 178.959 176.870 -0.304 0.000 1.073 22 L CA 2.277 56.825 54.840 -0.487 0.000 0.753 22 L CB -1.264 40.523 42.059 -0.455 0.000 0.890 22 L HN 0.303 nan 8.230 nan 0.000 0.432 23 N N -0.881 117.697 118.700 -0.203 0.000 2.205 23 N HA -0.162 4.577 4.740 -0.002 0.000 0.186 23 N C 1.604 177.046 175.510 -0.114 0.000 1.015 23 N CA 0.941 53.914 53.050 -0.127 0.000 0.862 23 N CB -0.092 38.346 38.487 -0.081 0.000 0.986 23 N HN 0.275 nan 8.380 nan 0.000 0.429 24 L N -0.381 120.766 121.223 -0.126 0.000 2.554 24 L HA 0.046 4.385 4.340 -0.002 0.000 0.226 24 L C 1.352 178.141 176.870 -0.135 0.000 1.137 24 L CA 0.299 55.081 54.840 -0.098 0.000 0.863 24 L CB -0.148 41.880 42.059 -0.051 0.000 0.985 24 L HN 0.240 nan 8.230 nan 0.000 0.451 25 L N -1.121 119.975 121.223 -0.211 0.000 2.208 25 L HA -0.049 4.290 4.340 -0.002 0.000 0.196 25 L C 2.432 179.217 176.870 -0.141 0.000 1.130 25 L CA 0.678 55.395 54.840 -0.205 0.000 0.791 25 L CB -0.624 41.246 42.059 -0.315 0.000 0.969 25 L HN 0.094 nan 8.230 nan 0.000 0.468 26 Q N -0.019 119.693 119.800 -0.146 0.000 2.170 26 Q HA -0.237 4.102 4.340 -0.002 0.000 0.203 26 Q C 2.021 177.975 176.000 -0.076 0.000 0.976 26 Q CA 1.660 57.401 55.803 -0.102 0.000 0.858 26 Q CB 0.277 28.953 28.738 -0.102 0.000 0.907 26 Q HN 0.412 nan 8.270 nan 0.000 0.433 27 E N -0.600 119.553 120.200 -0.078 0.000 2.127 27 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 27 E C 0.505 177.075 176.600 -0.049 0.000 0.964 27 E CA 0.828 57.194 56.400 -0.057 0.000 0.832 27 E CB 0.396 30.064 29.700 -0.054 0.000 0.790 27 E HN 0.268 nan 8.360 nan 0.000 0.465 28 D N 0.428 120.795 120.400 -0.055 0.000 2.349 28 D HA 0.042 4.681 4.640 -0.002 0.000 0.214 28 D C -0.653 175.623 176.300 -0.041 0.000 1.063 28 D CA 0.132 54.107 54.000 -0.042 0.000 0.847 28 D CB 0.352 41.129 40.800 -0.039 0.000 0.933 28 D HN 0.083 nan 8.370 nan 0.000 0.513 29 E N -0.087 120.083 120.200 -0.050 0.000 2.230 29 E HA -0.186 4.163 4.350 -0.002 0.000 0.206 29 E C -0.862 175.715 176.600 -0.039 0.000 1.309 29 E CA 0.301 56.675 56.400 -0.044 0.000 0.697 29 E CB -0.953 28.728 29.700 -0.032 0.000 1.146 29 E HN 0.371 nan 8.360 nan 0.000 0.363 30 L N 0.343 121.536 121.223 -0.049 0.000 2.279 30 L HA 0.519 4.858 4.340 -0.002 0.000 0.262 30 L C 0.279 177.125 176.870 -0.040 0.000 1.019 30 L CA -1.119 53.700 54.840 -0.036 0.000 0.823 30 L CB 1.177 43.219 42.059 -0.028 0.000 1.358 30 L HN 0.178 nan 8.230 nan 0.000 0.432 31 D N -0.521 119.870 120.400 -0.016 0.000 2.217 31 D HA 0.108 4.747 4.640 -0.002 0.000 0.248 31 D C 0.347 176.663 176.300 0.027 0.000 1.008 31 D CA -0.404 53.594 54.000 -0.003 0.000 0.914 31 D CB 1.796 42.602 40.800 0.010 0.000 1.182 31 D HN 0.453 nan 8.370 nan 0.000 0.451 32 E N 1.577 121.807 120.200 0.050 0.000 2.147 32 E HA -0.143 4.206 4.350 -0.002 0.000 0.199 32 E C 1.961 178.664 176.600 0.171 0.000 1.005 32 E CA 1.973 58.467 56.400 0.157 0.000 0.810 32 E CB -0.471 29.345 29.700 0.193 0.000 0.736 32 E HN 0.750 nan 8.360 nan 0.000 0.460 33 G N 0.327 109.188 108.800 0.102 0.000 2.511 33 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.216 33 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.216 33 G C 1.710 176.655 174.900 0.076 0.000 1.218 33 G CA 1.868 47.017 45.100 0.081 0.000 0.788 33 G HN 0.425 nan 8.290 nan 0.000 0.560 34 T N 0.404 114.993 114.554 0.059 0.000 2.995 34 T HA 0.271 4.620 4.350 -0.002 0.000 0.269 34 T C 2.558 177.295 174.700 0.062 0.000 1.091 34 T CA 1.336 63.465 62.100 0.049 0.000 1.128 34 T CB -0.191 68.695 68.868 0.031 0.000 0.891 34 T HN 0.379 nan 8.240 nan 0.000 0.492 35 A N 1.925 124.797 122.820 0.087 0.000 1.933 35 A HA 0.094 4.413 4.320 -0.002 0.000 0.218 35 A C 2.322 180.006 177.584 0.167 0.000 1.175 35 A CA 1.090 53.203 52.037 0.127 0.000 0.628 35 A CB -0.895 18.194 19.000 0.148 0.000 0.814 35 A HN 0.528 nan 8.150 nan 0.000 0.444 36 L N -0.564 120.752 121.223 0.155 0.000 2.141 36 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 36 L C 2.582 179.483 176.870 0.052 0.000 1.094 36 L CA 1.353 56.241 54.840 0.080 0.000 0.763 36 L CB -0.324 41.768 42.059 0.055 0.000 0.908 36 L HN 0.296 nan 8.230 nan 0.000 0.437 37 S N -0.801 114.932 115.700 0.054 0.000 2.470 37 S HA -0.070 4.399 4.470 -0.002 0.000 0.225 37 S C 1.984 176.604 174.600 0.033 0.000 1.006 37 S CA 0.472 58.695 58.200 0.038 0.000 0.934 37 S CB -0.090 63.132 63.200 0.036 0.000 0.778 37 S HN 0.313 nan 8.310 nan 0.000 0.517 38 R N 0.435 120.959 120.500 0.040 0.000 2.235 38 R HA 0.121 4.460 4.340 -0.002 0.000 0.213 38 R C 1.084 177.402 176.300 0.031 0.000 1.059 38 R CA 0.691 56.811 56.100 0.032 0.000 0.997 38 R CB -0.050 30.269 30.300 0.032 0.000 0.884 38 R HN 0.237 nan 8.270 nan 0.000 0.462 39 L N -0.954 120.290 121.223 0.036 0.000 2.585 39 L HA 0.322 4.661 4.340 -0.002 0.000 0.226 39 L C 1.045 177.922 176.870 0.013 0.000 1.113 39 L CA 1.020 55.878 54.840 0.029 0.000 0.876 39 L CB 0.999 43.080 42.059 0.037 0.000 1.072 39 L HN 0.387 nan 8.230 nan 0.000 0.468 40 G N -0.171 108.636 108.800 0.011 0.000 2.131 40 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.223 40 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.223 40 G C 0.239 175.137 174.900 -0.004 0.000 0.990 40 G CA -0.167 44.935 45.100 0.003 0.000 0.671 40 G HN 0.171 nan 8.290 nan 0.000 0.521 41 L N 1.056 122.278 121.223 -0.001 0.000 2.397 41 L HA 0.290 4.629 4.340 -0.002 0.000 0.263 41 L C 1.867 178.740 176.870 0.004 0.000 1.136 41 L CA -0.031 54.804 54.840 -0.008 0.000 1.019 41 L CB 0.302 42.351 42.059 -0.016 0.000 1.352 41 L HN 0.482 nan 8.230 nan 0.000 0.420 42 K N 2.478 122.877 120.400 -0.001 0.000 2.044 42 K HA 0.017 4.336 4.320 -0.002 0.000 0.204 42 K C 0.641 177.248 176.600 0.011 0.000 1.045 42 K CA -0.108 56.184 56.287 0.009 0.000 0.951 42 K CB -0.049 32.452 32.500 0.002 0.000 0.738 42 K HN 0.389 nan 8.250 nan 0.000 0.443 43 R N 1.231 121.713 120.500 -0.031 0.000 2.679 43 R HA -0.055 4.284 4.340 -0.002 0.000 0.268 43 R C 0.592 176.856 176.300 -0.060 0.000 1.044 43 R CA -0.071 55.970 56.100 -0.098 0.000 1.105 43 R CB -0.276 29.928 30.300 -0.160 0.000 0.989 43 R HN 0.413 nan 8.270 nan 0.000 0.447 44 Y N 0.548 120.851 120.300 0.005 0.000 2.511 44 Y HA 0.082 4.631 4.550 -0.002 0.000 0.279 44 Y C 1.904 177.809 175.900 0.009 0.000 1.157 44 Y CA -0.658 57.447 58.100 0.007 0.000 1.300 44 Y CB -0.905 37.562 38.460 0.012 0.000 1.052 44 Y HN 0.750 nan 8.280 nan 0.000 0.529 45 C N -1.060 118.096 119.300 -0.240 0.000 2.411 45 C HA -0.157 4.302 4.460 -0.002 0.000 0.279 45 C C 2.233 177.219 174.990 -0.006 0.000 1.288 45 C CA 0.705 59.670 59.018 -0.088 0.000 1.764 45 C CB -1.658 25.968 27.740 -0.190 0.000 1.974 45 C HN 0.688 nan 8.230 nan 0.000 0.498 46 C N -0.212 119.068 119.300 -0.035 0.000 2.524 46 C HA 0.152 4.611 4.460 -0.002 0.000 0.284 46 C C 2.977 177.957 174.990 -0.018 0.000 1.346 46 C CA 0.422 59.414 59.018 -0.043 0.000 1.739 46 C CB -1.291 26.415 27.740 -0.058 0.000 2.119 46 C HN 0.601 nan 8.230 nan 0.000 0.501 47 R N 1.666 122.181 120.500 0.024 0.000 2.119 47 R HA -0.222 4.117 4.340 -0.002 0.000 0.246 47 R C 2.269 178.590 176.300 0.035 0.000 1.146 47 R CA 2.164 58.285 56.100 0.035 0.000 0.962 47 R CB -0.193 30.162 30.300 0.090 0.000 0.863 47 R HN 0.628 nan 8.270 nan 0.000 0.442 48 R N -0.634 119.910 120.500 0.074 0.000 2.236 48 R HA 0.001 4.340 4.340 -0.002 0.000 0.208 48 R C 1.738 178.069 176.300 0.052 0.000 1.036 48 R CA 0.992 57.139 56.100 0.077 0.000 1.001 48 R CB -0.472 29.895 30.300 0.112 0.000 0.896 48 R HN 0.072 nan 8.270 nan 0.000 0.464 49 M N 0.510 120.111 119.600 0.002 0.000 2.086 49 M HA 0.041 4.520 4.480 -0.002 0.000 0.261 49 M C 1.509 177.771 176.300 -0.063 0.000 1.067 49 M CA 1.417 56.677 55.300 -0.067 0.000 1.116 49 M CB -0.095 32.409 32.600 -0.161 0.000 1.348 49 M HN 0.169 nan 8.290 nan 0.000 0.407 50 I N -1.049 119.478 120.570 -0.071 0.000 2.584 50 I HA -0.098 4.071 4.170 -0.002 0.000 0.255 50 I C 2.118 178.236 176.117 0.002 0.000 1.145 50 I CA 0.741 61.994 61.300 -0.079 0.000 1.462 50 I CB -1.265 36.572 38.000 -0.272 0.000 1.102 50 I HN 0.255 nan 8.210 nan 0.000 0.433 51 L N 0.875 122.103 121.223 0.009 0.000 2.044 51 L HA -0.132 4.207 4.340 -0.002 0.000 0.205 51 L C 2.378 179.344 176.870 0.160 0.000 1.075 51 L CA 2.200 57.099 54.840 0.098 0.000 0.747 51 L CB -0.821 41.288 42.059 0.082 0.000 0.903 51 L HN 0.374 nan 8.230 nan 0.000 0.435 52 T N -3.484 111.151 114.554 0.134 0.000 3.144 52 T HA -0.006 4.343 4.350 -0.002 0.000 0.249 52 T C 0.907 175.703 174.700 0.161 0.000 1.089 52 T CA -0.380 61.800 62.100 0.134 0.000 0.989 52 T CB -0.961 67.970 68.868 0.105 0.000 0.992 52 T HN 0.405 nan 8.240 nan 0.000 0.540 53 H N 0.458 119.572 119.070 0.073 0.000 2.871 53 H HA 0.383 4.938 4.556 -0.002 0.000 0.355 53 H C -1.152 174.212 175.328 0.059 0.000 1.092 53 H CA 0.001 56.053 56.048 0.007 0.000 1.420 53 H CB 0.783 30.469 29.762 -0.127 0.000 1.400 53 H HN 0.098 nan 8.280 nan 0.000 0.604 54 V N 4.997 124.554 119.914 -0.595 0.000 2.525 54 V HA -0.013 4.106 4.120 -0.002 0.000 0.299 54 V C -0.481 175.217 176.094 -0.660 0.000 1.034 54 V CA -0.663 61.357 62.300 -0.467 0.000 0.863 54 V CB 1.723 33.468 31.823 -0.131 0.000 0.999 54 V HN 0.794 nan 8.190 nan 0.000 0.423 55 D N 3.978 124.117 120.400 -0.436 0.000 2.767 55 D HA 0.314 4.953 4.640 -0.002 0.000 0.241 55 D C 1.210 177.527 176.300 0.029 0.000 1.187 55 D CA 0.012 53.892 54.000 -0.199 0.000 0.999 55 D CB 0.416 41.286 40.800 0.116 0.000 1.042 55 D HN 0.477 nan 8.370 nan 0.000 0.510 56 L N 1.400 122.664 121.223 0.068 0.000 2.265 56 L HA -0.124 4.215 4.340 -0.002 0.000 0.215 56 L C 2.080 179.197 176.870 0.411 0.000 1.117 56 L CA 0.196 55.161 54.840 0.208 0.000 0.782 56 L CB -0.321 41.949 42.059 0.352 0.000 0.914 56 L HN 0.393 nan 8.230 nan 0.000 0.441 57 I N 0.325 121.093 120.570 0.329 0.000 2.315 57 I HA -0.291 3.878 4.170 -0.002 0.000 0.251 57 I C 2.464 178.758 176.117 0.296 0.000 1.125 57 I CA 1.562 63.051 61.300 0.316 0.000 1.392 57 I CB -0.378 37.693 38.000 0.119 0.000 1.065 57 I HN 0.253 nan 8.210 nan 0.000 0.424 58 E N 0.472 120.802 120.200 0.216 0.000 2.110 58 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 58 E C 2.195 178.887 176.600 0.153 0.000 0.988 58 E CA 1.233 57.734 56.400 0.169 0.000 0.804 58 E CB -0.252 29.534 29.700 0.143 0.000 0.745 58 E HN 0.566 nan 8.360 nan 0.000 0.458 59 K N -0.669 119.808 120.400 0.128 0.000 2.314 59 K HA 0.047 4.366 4.320 -0.002 0.000 0.198 59 K C 1.997 178.671 176.600 0.124 0.000 1.045 59 K CA 0.091 56.417 56.287 0.066 0.000 0.988 59 K CB -0.036 32.444 32.500 -0.033 0.000 0.783 59 K HN -0.010 nan 8.250 nan 0.000 0.484 60 F N 1.622 121.657 119.950 0.142 0.000 2.075 60 F HA -0.171 4.356 4.527 -0.001 0.000 0.297 60 F C 1.902 177.817 175.800 0.192 0.000 1.113 60 F CA 1.320 59.390 58.000 0.118 0.000 1.218 60 F CB -0.480 38.536 39.000 0.028 0.000 0.984 60 F HN -0.108 nan 8.300 nan 0.000 0.472 61 L N -0.598 120.832 121.223 0.345 0.000 2.353 61 L HA -0.172 4.167 4.340 -0.002 0.000 0.220 61 L C 2.237 179.241 176.870 0.222 0.000 1.133 61 L CA 0.701 55.682 54.840 0.235 0.000 0.798 61 L CB -0.684 41.473 42.059 0.164 0.000 0.922 61 L HN 0.010 nan 8.230 nan 0.000 0.445 62 R N -0.272 120.370 120.500 0.237 0.000 2.193 62 R HA -0.095 4.244 4.340 -0.002 0.000 0.229 62 R C 0.050 176.366 176.300 0.026 0.000 1.110 62 R CA 0.724 56.879 56.100 0.091 0.000 0.988 62 R CB -0.328 29.974 30.300 0.003 0.000 0.871 62 R HN 0.169 nan 8.270 nan 0.000 0.458 63 Y N -0.042 120.282 120.300 0.040 0.000 2.326 63 Y HA 0.084 4.633 4.550 -0.001 0.000 0.333 63 Y C 1.686 177.609 175.900 0.037 0.000 1.240 63 Y CA -0.300 57.821 58.100 0.035 0.000 1.365 63 Y CB 0.358 38.846 38.460 0.046 0.000 1.289 63 Y HN 0.011 nan 8.280 nan 0.000 0.548 64 N N 1.125 119.922 118.700 0.162 0.000 2.131 64 N HA 0.004 4.743 4.740 -0.002 0.000 0.190 64 N C -1.292 174.273 175.510 0.092 0.000 1.055 64 N CA 0.394 53.501 53.050 0.095 0.000 0.853 64 N CB -0.900 37.620 38.487 0.056 0.000 1.035 64 N HN 0.598 nan 8.380 nan 0.000 0.440 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.136 63.100 0.060 0.000 0.000 65 P CB 0.000 31.732 31.700 0.053 0.000 0.000