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 1v8q_1_C DATA FIRST_RESID 20 DATA SEQUENCE RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL FALVDGVVEF DATA SEQUENCE QDRGRLGRYV HVRPLA 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.320 176.300 0.033 0.000 0.893 20 R CA 0.000 56.115 56.100 0.026 0.000 0.921 20 R CB 0.000 30.314 30.300 0.023 0.000 0.687 21 L N -0.020 121.224 121.223 0.036 0.000 2.376 21 L HA 0.904 5.244 4.340 0.000 0.000 0.267 21 L C 0.506 177.408 176.870 0.053 0.000 1.035 21 L CA -0.126 54.742 54.840 0.047 0.000 0.800 21 L CB 1.417 43.502 42.059 0.044 0.000 1.290 21 L HN 0.951 nan 8.230 nan 0.000 0.462 22 G N -0.634 108.210 108.800 0.073 0.000 2.479 22 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 22 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 22 G C -1.138 173.799 174.900 0.061 0.000 1.295 22 G CA -0.967 44.183 45.100 0.084 0.000 0.922 22 G HN 0.402 nan 8.290 nan 0.000 0.582 23 V N 1.316 121.256 119.914 0.043 0.000 2.740 23 V HA 0.322 4.442 4.120 0.000 0.000 0.303 23 V C 1.065 177.174 176.094 0.025 0.000 1.054 23 V CA 0.628 62.921 62.300 -0.013 0.000 1.106 23 V CB 1.472 33.260 31.823 -0.058 0.000 0.957 23 V HN 0.764 nan 8.190 nan 0.000 0.486 24 K N 2.894 123.312 120.400 0.030 0.000 2.402 24 K HA 0.311 4.631 4.320 0.000 0.000 0.203 24 K C 0.312 176.940 176.600 0.047 0.000 1.077 24 K CA -0.021 56.289 56.287 0.038 0.000 1.051 24 K CB 0.730 33.244 32.500 0.024 0.000 0.907 24 K HN 0.456 nan 8.250 nan 0.000 0.554 25 R N 0.733 121.277 120.500 0.072 0.000 2.807 25 R HA 0.351 4.691 4.340 0.000 0.000 0.276 25 R C -0.548 175.871 176.300 0.198 0.000 0.979 25 R CA -0.866 55.255 56.100 0.034 0.000 0.928 25 R CB 0.951 31.213 30.300 -0.063 0.000 1.191 25 R HN -0.050 nan 8.270 nan 0.000 0.471 26 Y N -1.572 118.830 120.300 0.170 0.000 2.528 26 Y HA 0.478 5.028 4.550 0.000 0.000 0.335 26 Y C 0.366 176.429 175.900 0.271 0.000 1.093 26 Y CA -1.346 56.845 58.100 0.152 0.000 1.134 26 Y CB 0.579 39.065 38.460 0.044 0.000 1.253 26 Y HN 0.289 nan 8.280 nan 0.000 0.478 27 E N 1.303 121.793 120.200 0.484 0.000 2.608 27 E HA 0.100 4.450 4.350 0.000 0.000 0.259 27 E C 1.089 177.890 176.600 0.336 0.000 0.951 27 E CA 1.895 58.547 56.400 0.420 0.000 0.945 27 E CB 0.352 30.224 29.700 0.286 0.000 0.916 27 E HN 1.066 nan 8.360 nan 0.000 0.477 28 G N 3.505 112.420 108.800 0.191 0.000 2.189 28 G HA2 -0.367 3.593 3.960 0.000 0.000 0.267 28 G HA3 -0.367 3.593 3.960 0.000 0.000 0.267 28 G C 0.445 175.384 174.900 0.065 0.000 0.975 28 G CA 0.816 45.997 45.100 0.134 0.000 0.644 28 G HN 0.571 nan 8.290 nan 0.000 0.537 29 Q N 0.417 120.122 119.800 -0.158 0.000 2.332 29 Q HA 0.462 4.802 4.340 0.000 0.000 0.263 29 Q C 0.453 176.328 176.000 -0.208 0.000 0.979 29 Q CA -0.397 55.133 55.803 -0.457 0.000 0.885 29 Q CB 0.844 28.803 28.738 -1.298 0.000 1.218 29 Q HN 0.252 nan 8.270 nan 0.000 0.405 30 V N 5.269 125.113 119.914 -0.117 0.000 2.583 30 V HA 0.292 4.412 4.120 0.000 0.000 0.287 30 V C 0.378 176.424 176.094 -0.081 0.000 1.051 30 V CA -0.116 62.145 62.300 -0.065 0.000 1.010 30 V CB 0.744 32.555 31.823 -0.019 0.000 0.988 30 V HN 0.687 nan 8.190 nan 0.000 0.478 31 V N 3.123 122.999 119.914 -0.063 0.000 3.119 31 V HA 0.800 4.920 4.120 0.000 0.000 0.311 31 V C -0.599 175.479 176.094 -0.026 0.000 1.259 31 V CA -1.168 61.101 62.300 -0.052 0.000 1.067 31 V CB 2.408 34.192 31.823 -0.066 0.000 1.123 31 V HN 0.785 nan 8.190 nan 0.000 0.463 32 R N -0.224 120.268 120.500 -0.014 0.000 2.855 32 R HA 0.807 5.147 4.340 0.000 0.000 0.266 32 R C -0.491 175.819 176.300 0.016 0.000 1.034 32 R CA -0.415 55.684 56.100 -0.001 0.000 0.944 32 R CB 2.116 32.415 30.300 -0.002 0.000 1.219 32 R HN 1.215 nan 8.270 nan 0.000 0.474 33 A N 0.443 123.277 122.820 0.023 0.000 2.565 33 A HA 0.374 4.694 4.320 0.000 0.000 0.237 33 A C 1.221 178.833 177.584 0.047 0.000 1.053 33 A CA 1.335 53.401 52.037 0.049 0.000 0.755 33 A CB -0.617 18.406 19.000 0.038 0.000 0.980 33 A HN 0.954 nan 8.150 nan 0.000 0.506 34 G N 2.163 111.023 108.800 0.100 0.000 2.299 34 G HA2 -0.273 3.688 3.960 0.000 0.000 0.237 34 G HA3 -0.273 3.688 3.960 0.000 0.000 0.237 34 G C 0.362 175.285 174.900 0.038 0.000 1.027 34 G CA 0.303 45.413 45.100 0.016 0.000 0.619 34 G HN 0.957 nan 8.290 nan 0.000 0.513 35 N N 1.494 120.226 118.700 0.054 0.000 2.294 35 N HA 0.255 4.995 4.740 0.000 0.000 0.263 35 N C 0.882 176.440 175.510 0.080 0.000 1.281 35 N CA 0.502 53.576 53.050 0.039 0.000 0.846 35 N CB 0.219 38.713 38.487 0.013 0.000 1.061 35 N HN 0.514 nan 8.380 nan 0.000 0.478 36 I N 2.877 123.480 120.570 0.054 0.000 2.634 36 I HA -0.050 4.120 4.170 0.000 0.000 0.284 36 I C 1.289 177.423 176.117 0.029 0.000 1.124 36 I CA -0.015 61.328 61.300 0.072 0.000 1.417 36 I CB 0.625 38.654 38.000 0.047 0.000 1.396 36 I HN 0.455 nan 8.210 nan 0.000 0.571 37 L N 5.531 126.762 121.223 0.014 0.000 2.624 37 L HA 0.327 4.668 4.340 0.000 0.000 0.222 37 L C -0.239 176.598 176.870 -0.054 0.000 1.046 37 L CA 0.263 55.071 54.840 -0.054 0.000 0.872 37 L CB 0.443 42.421 42.059 -0.135 0.000 1.190 37 L HN 0.323 nan 8.230 nan 0.000 0.487 38 V N 0.254 120.151 119.914 -0.028 0.000 2.932 38 V HA 0.405 4.525 4.120 0.000 0.000 0.307 38 V C -0.919 175.211 176.094 0.061 0.000 1.147 38 V CA -0.673 61.618 62.300 -0.015 0.000 0.951 38 V CB 2.696 34.465 31.823 -0.091 0.000 1.031 38 V HN 0.130 nan 8.190 nan 0.000 0.426 39 R N 3.212 123.758 120.500 0.077 0.000 2.387 39 R HA 0.762 5.103 4.340 0.000 0.000 0.314 39 R C -1.045 175.322 176.300 0.112 0.000 0.958 39 R CA -0.602 55.556 56.100 0.096 0.000 0.846 39 R CB 1.969 32.312 30.300 0.072 0.000 1.147 39 R HN 0.902 nan 8.270 nan 0.000 0.447 40 Q N 1.819 121.694 119.800 0.126 0.000 2.386 40 Q HA 0.326 4.666 4.340 0.000 0.000 0.274 40 Q C -0.227 175.792 176.000 0.031 0.000 1.011 40 Q CA -1.024 54.830 55.803 0.085 0.000 0.867 40 Q CB 1.812 30.617 28.738 0.111 0.000 1.409 40 Q HN 0.387 nan 8.270 nan 0.000 0.395 41 R N 0.708 121.161 120.500 -0.078 0.000 2.193 41 R HA 0.099 4.440 4.340 0.000 0.000 0.213 41 R C 0.681 176.589 176.300 -0.654 0.000 1.055 41 R CA 1.299 57.287 56.100 -0.187 0.000 0.995 41 R CB 0.235 30.456 30.300 -0.131 0.000 0.893 41 R HN 0.701 nan 8.270 nan 0.000 0.459 42 G N -0.576 107.864 108.800 -0.600 0.000 3.217 42 G HA2 0.191 4.151 3.960 0.000 0.000 0.213 42 G HA3 0.191 4.151 3.960 0.000 0.000 0.213 42 G C -0.603 174.002 174.900 -0.491 0.000 1.294 42 G CA -0.306 44.286 45.100 -0.848 0.000 0.987 42 G HN -0.077 nan 8.290 nan 0.000 0.584 43 T N 0.630 115.051 114.554 -0.222 0.000 3.243 43 T HA 0.206 4.556 4.350 0.000 0.000 0.245 43 T C 1.566 176.212 174.700 -0.090 0.000 1.263 43 T CA -0.431 61.668 62.100 -0.002 0.000 1.228 43 T CB 0.381 69.295 68.868 0.078 0.000 1.097 43 T HN 0.476 nan 8.240 nan 0.000 0.628 44 R N 0.888 121.320 120.500 -0.112 0.000 2.096 44 R HA 0.012 4.352 4.340 0.000 0.000 0.235 44 R C -0.413 175.624 176.300 -0.440 0.000 1.127 44 R CA 1.229 57.169 56.100 -0.266 0.000 0.968 44 R CB 0.105 30.258 30.300 -0.245 0.000 0.861 44 R HN 0.340 nan 8.270 nan 0.000 0.440 45 F N 0.949 120.864 119.950 -0.059 0.000 2.467 45 F HA 0.408 4.935 4.527 0.000 0.000 0.336 45 F C -0.186 175.515 175.800 -0.164 0.000 1.123 45 F CA -0.898 57.048 58.000 -0.091 0.000 0.964 45 F CB 1.883 40.872 39.000 -0.017 0.000 1.136 45 F HN -0.286 nan 8.300 nan 0.000 0.447 46 K N 3.773 124.058 120.400 -0.191 0.000 2.118 46 K HA 0.415 4.735 4.320 0.000 0.000 0.267 46 K C -2.645 173.844 176.600 -0.185 0.000 0.991 46 K CA -1.861 54.221 56.287 -0.341 0.000 0.916 46 K CB 0.950 32.873 32.500 -0.960 0.000 1.041 46 K HN 0.195 nan 8.250 nan 0.000 0.455 47 P HA -0.004 nan 4.420 nan 0.000 0.267 47 P C -0.375 176.955 177.300 0.049 0.000 1.205 47 P CA 0.105 63.166 63.100 -0.065 0.000 0.765 47 P CB 0.934 32.584 31.700 -0.084 0.000 0.828 48 G N 2.670 111.438 108.800 -0.054 0.000 2.990 48 G HA2 0.331 4.291 3.960 0.000 0.000 0.208 48 G HA3 0.331 4.291 3.960 0.000 0.000 0.208 48 G C -0.762 174.240 174.900 0.169 0.000 1.334 48 G CA -0.760 44.349 45.100 0.015 0.000 1.024 48 G HN 0.280 nan 8.290 nan 0.000 0.574 49 K N 1.278 121.950 120.400 0.454 0.000 2.412 49 K HA 0.072 4.392 4.320 0.000 0.000 0.281 49 K C -0.127 176.513 176.600 0.067 0.000 1.027 49 K CA 0.137 56.521 56.287 0.162 0.000 0.989 49 K CB 0.295 32.835 32.500 0.067 0.000 0.935 49 K HN 0.499 nan 8.250 nan 0.000 0.475 50 N N -0.308 118.396 118.700 0.007 0.000 2.782 50 N HA -0.168 4.572 4.740 0.000 0.000 0.251 50 N C -1.131 174.334 175.510 -0.076 0.000 1.101 50 N CA 0.727 53.762 53.050 -0.025 0.000 0.764 50 N CB -1.086 37.393 38.487 -0.013 0.000 1.122 50 N HN 0.185 nan 8.380 nan 0.000 0.561 51 V N -0.291 119.553 119.914 -0.118 0.000 2.540 51 V HA 0.810 4.930 4.120 0.000 0.000 0.302 51 V C 0.951 176.820 176.094 -0.374 0.000 1.035 51 V CA -0.368 61.788 62.300 -0.240 0.000 0.873 51 V CB 2.067 33.763 31.823 -0.212 0.000 0.992 51 V HN 0.239 nan 8.190 nan 0.000 0.428 52 G N 2.973 111.300 108.800 -0.788 0.000 2.601 52 G HA2 0.784 4.744 3.960 0.000 0.000 0.317 52 G HA3 0.784 4.744 3.960 0.000 0.000 0.317 52 G C -0.983 173.334 174.900 -0.971 0.000 1.246 52 G CA -0.728 43.770 45.100 -1.003 0.000 1.012 52 G HN 0.657 nan 8.290 nan 0.000 0.494 53 M N 0.911 120.222 119.600 -0.481 0.000 2.234 53 M HA 0.469 4.949 4.480 0.000 0.000 0.267 53 M C 0.220 176.570 176.300 0.083 0.000 1.022 53 M CA -0.489 54.734 55.300 -0.128 0.000 0.993 53 M CB 1.334 33.864 32.600 -0.117 0.000 1.836 53 M HN 0.788 nan 8.290 nan 0.000 0.479 54 G N 2.890 111.840 108.800 0.251 0.000 2.570 54 G HA2 0.284 4.245 3.960 0.000 0.000 0.276 54 G HA3 0.284 4.245 3.960 0.000 0.000 0.276 54 G C 0.240 175.094 174.900 -0.077 0.000 1.346 54 G CA -0.514 44.663 45.100 0.129 0.000 1.034 54 G HN 0.898 nan 8.290 nan 0.000 0.512 55 R N -0.626 119.819 120.500 -0.092 0.000 2.189 55 R HA -0.018 4.322 4.340 0.000 0.000 0.218 55 R C 1.437 177.616 176.300 -0.202 0.000 1.074 55 R CA 1.352 57.338 56.100 -0.191 0.000 0.991 55 R CB 0.003 30.248 30.300 -0.091 0.000 0.883 55 R HN 0.705 nan 8.270 nan 0.000 0.457 56 D N -1.157 119.225 120.400 -0.030 0.000 2.319 56 D HA -0.038 4.602 4.640 0.000 0.000 0.230 56 D C -0.118 176.371 176.300 0.316 0.000 1.094 56 D CA -0.095 53.994 54.000 0.147 0.000 0.856 56 D CB -0.256 40.612 40.800 0.114 0.000 0.915 56 D HN 0.102 nan 8.370 nan 0.000 0.517 57 F N -1.198 118.784 119.950 0.053 0.000 2.871 57 F HA -0.289 4.238 4.527 0.000 0.000 0.326 57 F C 0.610 176.449 175.800 0.065 0.000 0.675 57 F CA 0.845 58.874 58.000 0.049 0.000 1.188 57 F CB -2.547 36.475 39.000 0.036 0.000 1.567 57 F HN -0.076 nan 8.300 nan 0.000 0.325 58 T N 2.631 117.311 114.554 0.211 0.000 2.932 58 T HA 0.442 4.793 4.350 0.000 0.000 0.312 58 T C 0.438 175.248 174.700 0.184 0.000 1.071 58 T CA -0.015 62.198 62.100 0.189 0.000 1.128 58 T CB 0.784 69.758 68.868 0.177 0.000 0.984 58 T HN 0.120 nan 8.240 nan 0.000 0.549 59 L N 4.118 125.416 121.223 0.126 0.000 2.313 59 L HA 0.652 4.992 4.340 0.000 0.000 0.283 59 L C -0.610 176.306 176.870 0.075 0.000 1.013 59 L CA -0.920 53.924 54.840 0.006 0.000 0.816 59 L CB 0.820 42.844 42.059 -0.058 0.000 1.236 59 L HN 0.670 nan 8.230 nan 0.000 0.419 60 F N 1.202 121.126 119.950 -0.043 0.000 2.588 60 F HA 0.869 5.396 4.527 0.001 0.000 0.314 60 F C -0.071 175.698 175.800 -0.052 0.000 1.069 60 F CA -1.309 56.663 58.000 -0.047 0.000 0.931 60 F CB 1.199 40.179 39.000 -0.033 0.000 1.260 60 F HN 0.409 nan 8.300 nan 0.000 0.465 61 A N 2.854 125.755 122.820 0.134 0.000 2.450 61 A HA 0.423 4.743 4.320 0.000 0.000 0.255 61 A C 0.456 178.116 177.584 0.126 0.000 1.096 61 A CA -0.468 51.596 52.037 0.045 0.000 0.778 61 A CB 0.084 19.099 19.000 0.024 0.000 1.031 61 A HN 1.021 nan 8.150 nan 0.000 0.494 62 L N 2.469 123.711 121.223 0.032 0.000 2.529 62 L HA 0.142 4.482 4.340 0.000 0.000 0.223 62 L C 0.277 177.177 176.870 0.051 0.000 1.113 62 L CA 0.399 55.279 54.840 0.067 0.000 0.861 62 L CB -0.175 41.883 42.059 -0.000 0.000 1.012 62 L HN 0.731 nan 8.230 nan 0.000 0.461 63 V N -6.032 113.898 119.914 0.027 0.000 3.232 63 V HA 0.478 4.598 4.120 0.000 0.000 0.303 63 V C -1.428 174.671 176.094 0.007 0.000 1.311 63 V CA -1.270 61.039 62.300 0.016 0.000 1.061 63 V CB 1.925 33.752 31.823 0.006 0.000 1.085 63 V HN -0.224 nan 8.190 nan 0.000 0.447 64 D N 0.997 121.399 120.400 0.004 0.000 2.350 64 D HA 0.714 5.354 4.640 0.000 0.000 0.249 64 D C 0.507 176.802 176.300 -0.009 0.000 1.119 64 D CA 1.675 55.673 54.000 -0.003 0.000 0.886 64 D CB 1.321 42.120 40.800 -0.001 0.000 1.195 64 D HN 1.262 nan 8.370 nan 0.000 0.437 65 G N -0.102 108.688 108.800 -0.016 0.000 2.393 65 G HA2 0.380 4.341 3.960 0.000 0.000 0.264 65 G HA3 0.380 4.341 3.960 0.000 0.000 0.264 65 G C -1.687 173.195 174.900 -0.029 0.000 1.221 65 G CA -0.539 44.549 45.100 -0.019 0.000 0.912 65 G HN 0.368 nan 8.290 nan 0.000 0.483 66 V N 0.786 120.683 119.914 -0.028 0.000 2.487 66 V HA 0.525 4.646 4.120 0.000 0.000 0.298 66 V C 0.319 176.382 176.094 -0.052 0.000 1.028 66 V CA -0.694 61.586 62.300 -0.034 0.000 0.860 66 V CB 1.398 33.219 31.823 -0.004 0.000 0.991 66 V HN 0.645 nan 8.190 nan 0.000 0.427 67 V N 4.343 124.202 119.914 -0.091 0.000 2.655 67 V HA 0.218 4.338 4.120 0.000 0.000 0.300 67 V C 0.288 176.329 176.094 -0.088 0.000 1.044 67 V CA 0.275 62.484 62.300 -0.151 0.000 1.095 67 V CB 1.024 32.725 31.823 -0.203 0.000 0.952 67 V HN 0.990 nan 8.190 nan 0.000 0.485 68 E N 3.880 123.982 120.200 -0.162 0.000 2.274 68 E HA 0.460 4.810 4.350 0.000 0.000 0.269 68 E C -1.750 174.796 176.600 -0.090 0.000 0.891 68 E CA -0.623 55.775 56.400 -0.004 0.000 0.784 68 E CB 1.257 31.000 29.700 0.072 0.000 1.225 68 E HN 0.455 nan 8.360 nan 0.000 0.412 69 F N 2.402 122.404 119.950 0.088 0.000 2.399 69 F HA 0.392 4.919 4.527 0.000 0.000 0.334 69 F C 0.407 176.304 175.800 0.161 0.000 1.097 69 F CA -0.395 57.669 58.000 0.108 0.000 1.076 69 F CB 1.670 40.726 39.000 0.093 0.000 1.162 69 F HN 0.390 nan 8.300 nan 0.000 0.495 70 Q N 2.036 122.052 119.800 0.361 0.000 2.315 70 Q HA 0.298 4.638 4.340 0.000 0.000 0.273 70 Q C -2.193 173.981 176.000 0.291 0.000 1.053 70 Q CA -0.813 55.168 55.803 0.297 0.000 0.817 70 Q CB 2.277 31.198 28.738 0.304 0.000 1.326 70 Q HN 0.695 nan 8.270 nan 0.000 0.423 71 D N 2.228 122.759 120.400 0.218 0.000 2.392 71 D HA 0.256 4.896 4.640 0.000 0.000 0.228 71 D C -0.096 176.296 176.300 0.153 0.000 1.074 71 D CA -0.288 53.825 54.000 0.187 0.000 0.838 71 D CB 0.860 41.740 40.800 0.134 0.000 1.067 71 D HN 0.485 nan 8.370 nan 0.000 0.511 72 R N 2.859 123.472 120.500 0.188 0.000 2.363 72 R HA 0.274 4.614 4.340 0.000 0.000 0.236 72 R C 1.537 177.900 176.300 0.105 0.000 0.966 72 R CA 0.205 56.385 56.100 0.132 0.000 1.100 72 R CB 0.149 30.531 30.300 0.137 0.000 1.125 72 R HN 0.694 nan 8.270 nan 0.000 0.514 73 G N 1.932 110.787 108.800 0.091 0.000 2.646 73 G HA2 -0.449 3.512 3.960 0.000 0.000 0.324 73 G HA3 -0.449 3.512 3.960 0.000 0.000 0.324 73 G C 1.010 175.942 174.900 0.055 0.000 1.195 73 G CA 0.525 45.660 45.100 0.058 0.000 0.976 73 G HN 0.329 nan 8.290 nan 0.000 0.546 74 R N 0.655 121.183 120.500 0.047 0.000 2.117 74 R HA 0.025 4.365 4.340 0.000 0.000 0.243 74 R C 2.753 179.090 176.300 0.062 0.000 1.143 74 R CA 2.187 58.312 56.100 0.041 0.000 0.968 74 R CB -0.816 29.504 30.300 0.033 0.000 0.863 74 R HN 0.640 nan 8.270 nan 0.000 0.444 75 L N -0.442 120.843 121.223 0.104 0.000 2.465 75 L HA 0.033 4.374 4.340 0.000 0.000 0.224 75 L C 1.169 178.173 176.870 0.224 0.000 1.145 75 L CA 0.618 55.564 54.840 0.177 0.000 0.834 75 L CB -0.331 41.858 42.059 0.216 0.000 0.944 75 L HN 0.470 nan 8.230 nan 0.000 0.451 76 G N 0.455 109.339 108.800 0.140 0.000 2.483 76 G HA2 -0.156 3.804 3.960 0.000 0.000 0.521 76 G HA3 -0.156 3.804 3.960 0.000 0.000 0.521 76 G C -0.751 174.199 174.900 0.083 0.000 1.278 76 G CA -0.921 44.193 45.100 0.023 0.000 0.965 76 G HN 0.185 nan 8.290 nan 0.000 0.504 77 R N -0.023 120.432 120.500 -0.076 0.000 2.265 77 R HA 0.573 4.913 4.340 0.000 0.000 0.328 77 R C -0.967 175.362 176.300 0.048 0.000 0.969 77 R CA -0.448 55.684 56.100 0.053 0.000 0.832 77 R CB 1.013 31.251 30.300 -0.105 0.000 1.139 77 R HN 0.444 nan 8.270 nan 0.000 0.457 78 Y N 0.748 121.112 120.300 0.106 0.000 2.534 78 Y HA 0.503 5.053 4.550 0.001 0.000 0.329 78 Y C 0.284 176.084 175.900 -0.167 0.000 1.154 78 Y CA -0.969 57.105 58.100 -0.042 0.000 1.192 78 Y CB 1.672 40.047 38.460 -0.142 0.000 1.275 78 Y HN 0.139 nan 8.280 nan 0.000 0.491 79 V N 2.488 122.238 119.914 -0.273 0.000 2.525 79 V HA 0.366 4.486 4.120 0.000 0.000 0.299 79 V C -0.655 175.081 176.094 -0.596 0.000 1.034 79 V CA -0.890 61.125 62.300 -0.475 0.000 0.863 79 V CB 1.221 32.762 31.823 -0.471 0.000 0.999 79 V HN 0.761 nan 8.190 nan 0.000 0.423 80 H N 2.608 121.580 119.070 -0.162 0.000 2.737 80 H HA 0.774 5.331 4.556 0.001 0.000 0.358 80 H C -1.138 174.100 175.328 -0.150 0.000 1.187 80 H CA -0.745 55.233 56.048 -0.116 0.000 1.221 80 H CB 2.698 32.421 29.762 -0.066 0.000 1.799 80 H HN 0.384 nan 8.280 nan 0.000 0.568 81 V N 2.217 122.149 119.914 0.030 0.000 2.482 81 V HA 0.276 4.397 4.120 0.000 0.000 0.295 81 V C 0.005 176.097 176.094 -0.003 0.000 1.026 81 V CA -0.720 61.566 62.300 -0.024 0.000 0.856 81 V CB 1.663 33.458 31.823 -0.047 0.000 1.001 81 V HN 0.563 nan 8.190 nan 0.000 0.424 82 R N 4.960 125.455 120.500 -0.008 0.000 2.198 82 R HA 0.382 4.723 4.340 0.000 0.000 0.339 82 R C -2.626 173.668 176.300 -0.011 0.000 1.020 82 R CA -1.779 54.315 56.100 -0.010 0.000 0.864 82 R CB 1.424 31.719 30.300 -0.008 0.000 1.105 82 R HN 0.420 nan 8.270 nan 0.000 0.463 83 P HA -0.096 nan 4.420 nan 0.000 0.261 83 P C 0.742 178.039 177.300 -0.006 0.000 1.173 83 P CA 0.369 63.464 63.100 -0.008 0.000 0.760 83 P CB 0.552 32.247 31.700 -0.008 0.000 0.783 84 L N 1.842 123.062 121.223 -0.005 0.000 2.089 84 L HA -0.160 4.181 4.340 0.000 0.000 0.213 84 L C 1.174 178.043 176.870 -0.001 0.000 1.079 84 L CA 2.038 56.877 54.840 -0.002 0.000 0.758 84 L CB -0.583 41.475 42.059 -0.001 0.000 0.891 84 L HN 0.530 nan 8.230 nan 0.000 0.433 85 A N 0.000 122.819 122.820 -0.002 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 85 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486