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_A 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 0.034 0.000 0.893 20 R CA 0.000 56.115 56.100 0.026 0.000 0.921 20 R CB 0.000 30.313 30.300 0.022 0.000 0.687 21 L N 0.340 121.585 121.223 0.036 0.000 2.466 21 L HA 0.743 5.084 4.340 0.002 0.000 0.257 21 L C 0.722 177.625 176.870 0.055 0.000 1.189 21 L CA 0.603 55.472 54.840 0.048 0.000 0.813 21 L CB 0.836 42.921 42.059 0.043 0.000 1.118 21 L HN 1.032 nan 8.230 nan 0.000 0.471 22 G N -0.193 108.653 108.800 0.076 0.000 2.347 22 G HA2 0.060 4.021 3.960 0.002 0.000 0.477 22 G HA3 0.060 4.021 3.960 0.002 0.000 0.477 22 G C -1.413 173.533 174.900 0.075 0.000 1.349 22 G CA -1.059 44.092 45.100 0.085 0.000 1.000 22 G HN 0.386 nan 8.290 nan 0.000 0.605 23 V N 1.357 121.309 119.914 0.063 0.000 2.715 23 V HA 0.344 4.465 4.120 0.002 0.000 0.299 23 V C 0.937 177.050 176.094 0.032 0.000 1.054 23 V CA 0.251 62.559 62.300 0.013 0.000 1.077 23 V CB 1.545 33.359 31.823 -0.015 0.000 0.972 23 V HN 0.746 nan 8.190 nan 0.000 0.484 24 K N 3.010 123.424 120.400 0.024 0.000 2.380 24 K HA 0.312 4.633 4.320 0.002 0.000 0.198 24 K C 0.368 176.978 176.600 0.018 0.000 1.070 24 K CA 0.055 56.357 56.287 0.025 0.000 1.040 24 K CB 0.652 33.160 32.500 0.014 0.000 0.903 24 K HN 0.451 nan 8.250 nan 0.000 0.549 25 R N 0.761 121.278 120.500 0.028 0.000 2.795 25 R HA 0.316 4.657 4.340 0.002 0.000 0.275 25 R C -0.639 175.731 176.300 0.118 0.000 0.981 25 R CA -0.876 55.206 56.100 -0.031 0.000 0.917 25 R CB 1.037 31.268 30.300 -0.116 0.000 1.202 25 R HN -0.059 nan 8.270 nan 0.000 0.469 26 Y N -1.270 119.106 120.300 0.127 0.000 2.419 26 Y HA 0.488 5.039 4.550 0.002 0.000 0.328 26 Y C 0.406 176.434 175.900 0.213 0.000 1.162 26 Y CA -1.678 56.501 58.100 0.131 0.000 1.174 26 Y CB 0.387 38.876 38.460 0.048 0.000 1.228 26 Y HN 0.536 nan 8.280 nan 0.000 0.473 27 E N 1.779 122.268 120.200 0.482 0.000 2.765 27 E HA 0.238 4.589 4.350 0.002 0.000 0.256 27 E C 1.207 178.021 176.600 0.357 0.000 0.935 27 E CA 1.744 58.398 56.400 0.425 0.000 0.954 27 E CB -0.316 29.552 29.700 0.280 0.000 0.908 27 E HN 1.134 nan 8.360 nan 0.000 0.500 28 G N 3.326 112.259 108.800 0.220 0.000 2.162 28 G HA2 -0.387 3.574 3.960 0.002 0.000 0.260 28 G HA3 -0.387 3.574 3.960 0.002 0.000 0.260 28 G C 0.234 175.208 174.900 0.122 0.000 0.976 28 G CA 0.440 45.638 45.100 0.164 0.000 0.655 28 G HN 0.679 nan 8.290 nan 0.000 0.533 29 Q N 0.105 119.875 119.800 -0.049 0.000 2.352 29 Q HA 0.462 4.803 4.340 0.002 0.000 0.260 29 Q C 0.336 176.237 176.000 -0.165 0.000 0.976 29 Q CA -0.367 55.228 55.803 -0.347 0.000 0.881 29 Q CB 0.921 29.030 28.738 -1.048 0.000 1.235 29 Q HN 0.194 nan 8.270 nan 0.000 0.419 30 V N 5.300 125.153 119.914 -0.101 0.000 2.488 30 V HA 0.251 4.373 4.120 0.002 0.000 0.277 30 V C 0.170 176.219 176.094 -0.076 0.000 1.046 30 V CA -0.141 62.126 62.300 -0.055 0.000 0.986 30 V CB 0.803 32.619 31.823 -0.012 0.000 0.989 30 V HN 0.626 nan 8.190 nan 0.000 0.475 31 V N 3.709 123.586 119.914 -0.062 0.000 3.141 31 V HA 0.766 4.887 4.120 0.002 0.000 0.312 31 V C -0.523 175.555 176.094 -0.026 0.000 1.157 31 V CA -1.243 61.025 62.300 -0.053 0.000 1.041 31 V CB 2.346 34.129 31.823 -0.067 0.000 1.071 31 V HN 0.753 nan 8.190 nan 0.000 0.441 32 R N 0.569 121.060 120.500 -0.014 0.000 2.873 32 R HA 0.818 5.159 4.340 0.002 0.000 0.264 32 R C -0.215 176.095 176.300 0.017 0.000 1.026 32 R CA -0.387 55.713 56.100 -0.000 0.000 1.002 32 R CB 2.019 32.319 30.300 -0.000 0.000 1.174 32 R HN 1.155 nan 8.270 nan 0.000 0.488 33 A N 0.637 123.472 122.820 0.025 0.000 2.548 33 A HA 0.377 4.698 4.320 0.002 0.000 0.247 33 A C 1.192 178.813 177.584 0.060 0.000 1.067 33 A CA 1.196 53.264 52.037 0.052 0.000 0.757 33 A CB -0.609 18.416 19.000 0.043 0.000 0.996 33 A HN 0.940 nan 8.150 nan 0.000 0.504 34 G N 2.381 111.253 108.800 0.121 0.000 2.279 34 G HA2 -0.243 3.718 3.960 0.002 0.000 0.223 34 G HA3 -0.243 3.718 3.960 0.002 0.000 0.223 34 G C 0.311 175.249 174.900 0.063 0.000 1.015 34 G CA 0.172 45.312 45.100 0.068 0.000 0.621 34 G HN 0.896 nan 8.290 nan 0.000 0.506 35 N N 1.062 119.802 118.700 0.066 0.000 2.356 35 N HA 0.338 5.079 4.740 0.002 0.000 0.252 35 N C 0.694 176.255 175.510 0.085 0.000 1.241 35 N CA 0.384 53.461 53.050 0.044 0.000 0.861 35 N CB 0.360 38.855 38.487 0.014 0.000 1.075 35 N HN 0.470 nan 8.380 nan 0.000 0.461 36 I N 2.767 123.369 120.570 0.053 0.000 2.529 36 I HA -0.020 4.151 4.170 0.002 0.000 0.284 36 I C 1.190 177.327 176.117 0.032 0.000 1.082 36 I CA -0.071 61.273 61.300 0.072 0.000 1.406 36 I CB 0.656 38.681 38.000 0.043 0.000 1.405 36 I HN 0.447 nan 8.210 nan 0.000 0.548 37 L N 6.255 127.493 121.223 0.025 0.000 2.445 37 L HA 0.302 4.643 4.340 0.002 0.000 0.207 37 L C -0.196 176.641 176.870 -0.054 0.000 1.053 37 L CA 0.383 55.191 54.840 -0.052 0.000 0.841 37 L CB 0.300 42.286 42.059 -0.122 0.000 1.074 37 L HN 0.323 nan 8.230 nan 0.000 0.479 38 V N 0.013 119.916 119.914 -0.018 0.000 2.932 38 V HA 0.381 4.502 4.120 0.002 0.000 0.307 38 V C -0.866 175.274 176.094 0.076 0.000 1.147 38 V CA -0.685 61.616 62.300 0.002 0.000 0.951 38 V CB 2.483 34.275 31.823 -0.053 0.000 1.031 38 V HN 0.129 nan 8.190 nan 0.000 0.426 39 R N 3.427 123.979 120.500 0.088 0.000 2.288 39 R HA 0.646 4.987 4.340 0.002 0.000 0.326 39 R C -0.797 175.571 176.300 0.114 0.000 0.959 39 R CA -0.478 55.683 56.100 0.101 0.000 0.834 39 R CB 1.735 32.079 30.300 0.075 0.000 1.157 39 R HN 0.882 nan 8.270 nan 0.000 0.470 40 Q N 1.653 121.532 119.800 0.132 0.000 2.456 40 Q HA 0.434 4.775 4.340 0.002 0.000 0.283 40 Q C 0.070 176.080 176.000 0.016 0.000 1.084 40 Q CA -1.101 54.753 55.803 0.084 0.000 0.801 40 Q CB 2.214 31.019 28.738 0.112 0.000 1.434 40 Q HN 0.313 nan 8.270 nan 0.000 0.419 41 R N 0.087 120.520 120.500 -0.112 0.000 2.161 41 R HA 0.140 4.481 4.340 0.002 0.000 0.213 41 R C 0.661 176.500 176.300 -0.767 0.000 1.055 41 R CA 1.296 57.253 56.100 -0.238 0.000 0.996 41 R CB 0.278 30.476 30.300 -0.171 0.000 0.901 41 R HN 0.738 nan 8.270 nan 0.000 0.456 42 G N -1.114 107.235 108.800 -0.751 0.000 3.195 42 G HA2 0.101 4.063 3.960 0.002 0.000 0.217 42 G HA3 0.101 4.063 3.960 0.002 0.000 0.217 42 G C -0.648 173.963 174.900 -0.483 0.000 1.166 42 G CA -0.342 44.065 45.100 -1.154 0.000 0.812 42 G HN -0.082 nan 8.290 nan 0.000 0.617 43 T N 1.129 115.570 114.554 -0.188 0.000 3.389 43 T HA 0.185 4.536 4.350 0.002 0.000 0.238 43 T C 1.657 176.294 174.700 -0.104 0.000 1.178 43 T CA -0.300 61.800 62.100 -0.001 0.000 1.117 43 T CB 0.149 69.038 68.868 0.035 0.000 1.177 43 T HN 0.452 nan 8.240 nan 0.000 0.653 44 R N 0.830 121.257 120.500 -0.121 0.000 2.083 44 R HA -0.029 4.312 4.340 0.002 0.000 0.237 44 R C -0.281 175.728 176.300 -0.484 0.000 1.137 44 R CA 1.362 57.298 56.100 -0.273 0.000 0.951 44 R CB 0.111 30.299 30.300 -0.185 0.000 0.851 44 R HN 0.354 nan 8.270 nan 0.000 0.434 45 F N -0.259 119.657 119.950 -0.056 0.000 2.561 45 F HA 0.451 4.979 4.527 0.001 0.000 0.321 45 F C -0.264 175.432 175.800 -0.173 0.000 1.065 45 F CA -0.943 57.000 58.000 -0.095 0.000 0.934 45 F CB 1.883 40.867 39.000 -0.027 0.000 1.215 45 F HN -0.301 nan 8.300 nan 0.000 0.471 46 K N 2.633 122.935 120.400 -0.164 0.000 2.203 46 K HA 0.429 4.751 4.320 0.002 0.000 0.251 46 K C -2.771 173.718 176.600 -0.184 0.000 0.944 46 K CA -1.959 54.139 56.287 -0.315 0.000 0.829 46 K CB 1.699 33.675 32.500 -0.873 0.000 1.125 46 K HN 0.208 nan 8.250 nan 0.000 0.430 47 P HA 0.043 nan 4.420 nan 0.000 0.276 47 P C -0.494 176.847 177.300 0.069 0.000 1.235 47 P CA -0.015 63.047 63.100 -0.064 0.000 0.772 47 P CB 1.265 32.903 31.700 -0.103 0.000 0.871 48 G N 3.288 112.117 108.800 0.049 0.000 2.857 48 G HA2 0.313 4.274 3.960 0.002 0.000 0.217 48 G HA3 0.313 4.274 3.960 0.002 0.000 0.217 48 G C -0.637 174.415 174.900 0.253 0.000 1.357 48 G CA -0.900 44.367 45.100 0.278 0.000 1.033 48 G HN 0.334 nan 8.290 nan 0.000 0.571 49 K N 1.344 121.959 120.400 0.359 0.000 2.491 49 K HA -0.020 4.301 4.320 0.002 0.000 0.279 49 K C -0.098 176.528 176.600 0.042 0.000 1.026 49 K CA 0.495 56.836 56.287 0.089 0.000 1.070 49 K CB 0.109 32.588 32.500 -0.034 0.000 0.887 49 K HN 0.492 nan 8.250 nan 0.000 0.481 50 N N -0.272 118.423 118.700 -0.009 0.000 2.741 50 N HA -0.174 4.567 4.740 0.002 0.000 0.250 50 N C -1.216 174.241 175.510 -0.088 0.000 1.115 50 N CA 0.792 53.819 53.050 -0.038 0.000 0.724 50 N CB -1.074 37.398 38.487 -0.025 0.000 1.090 50 N HN 0.196 nan 8.380 nan 0.000 0.558 51 V N -0.187 119.652 119.914 -0.125 0.000 2.483 51 V HA 0.744 4.865 4.120 0.002 0.000 0.297 51 V C 0.921 176.790 176.094 -0.375 0.000 1.027 51 V CA -0.451 61.700 62.300 -0.248 0.000 0.855 51 V CB 1.935 33.646 31.823 -0.187 0.000 0.995 51 V HN 0.264 nan 8.190 nan 0.000 0.424 52 G N 3.416 111.740 108.800 -0.794 0.000 2.491 52 G HA2 0.735 4.696 3.960 0.002 0.000 0.327 52 G HA3 0.735 4.696 3.960 0.002 0.000 0.327 52 G C -0.878 173.485 174.900 -0.895 0.000 1.189 52 G CA -0.682 43.872 45.100 -0.910 0.000 0.956 52 G HN 0.608 nan 8.290 nan 0.000 0.491 53 M N 1.346 120.736 119.600 -0.350 0.000 2.165 53 M HA 0.456 4.937 4.480 0.002 0.000 0.283 53 M C 0.405 176.798 176.300 0.155 0.000 0.978 53 M CA -0.525 54.744 55.300 -0.052 0.000 0.948 53 M CB 1.308 33.870 32.600 -0.062 0.000 1.599 53 M HN 0.729 nan 8.290 nan 0.000 0.450 54 G N 3.055 112.056 108.800 0.336 0.000 2.683 54 G HA2 0.216 4.177 3.960 0.002 0.000 0.260 54 G HA3 0.216 4.177 3.960 0.002 0.000 0.260 54 G C 0.391 175.272 174.900 -0.033 0.000 1.238 54 G CA -0.510 44.695 45.100 0.174 0.000 0.934 54 G HN 0.922 nan 8.290 nan 0.000 0.534 55 R N -0.409 120.051 120.500 -0.067 0.000 2.120 55 R HA -0.075 4.266 4.340 0.002 0.000 0.234 55 R C 1.362 177.537 176.300 -0.209 0.000 1.123 55 R CA 1.589 57.593 56.100 -0.161 0.000 0.975 55 R CB -0.157 30.093 30.300 -0.084 0.000 0.866 55 R HN 0.696 nan 8.270 nan 0.000 0.446 56 D N -0.647 119.731 120.400 -0.036 0.000 2.323 56 D HA -0.014 4.627 4.640 0.002 0.000 0.239 56 D C -0.170 176.322 176.300 0.321 0.000 1.129 56 D CA -0.142 53.941 54.000 0.137 0.000 0.865 56 D CB -0.401 40.470 40.800 0.119 0.000 0.913 56 D HN 0.157 nan 8.370 nan 0.000 0.517 57 F N -1.306 118.678 119.950 0.057 0.000 2.825 57 F HA -0.278 4.249 4.527 0.000 0.000 0.358 57 F C 0.443 176.290 175.800 0.077 0.000 0.639 57 F CA 0.865 58.899 58.000 0.056 0.000 1.153 57 F CB -2.564 36.461 39.000 0.040 0.000 1.610 57 F HN -0.069 nan 8.300 nan 0.000 0.305 58 T N 3.238 117.928 114.554 0.227 0.000 2.888 58 T HA 0.442 4.793 4.350 0.002 0.000 0.301 58 T C 0.488 175.334 174.700 0.243 0.000 1.001 58 T CA -0.147 62.078 62.100 0.208 0.000 1.147 58 T CB 0.690 69.661 68.868 0.171 0.000 0.931 58 T HN 0.112 nan 8.240 nan 0.000 0.541 59 L N 5.082 126.404 121.223 0.166 0.000 2.289 59 L HA 0.663 5.004 4.340 0.002 0.000 0.285 59 L C -0.290 176.655 176.870 0.126 0.000 1.049 59 L CA -0.840 54.031 54.840 0.052 0.000 0.804 59 L CB 0.515 42.554 42.059 -0.034 0.000 1.195 59 L HN 0.678 nan 8.230 nan 0.000 0.428 60 F N 0.835 120.764 119.950 -0.035 0.000 2.613 60 F HA 0.850 5.378 4.527 0.002 0.000 0.314 60 F C -0.245 175.528 175.800 -0.045 0.000 1.075 60 F CA -1.363 56.613 58.000 -0.041 0.000 0.945 60 F CB 1.286 40.270 39.000 -0.028 0.000 1.310 60 F HN 0.388 nan 8.300 nan 0.000 0.467 61 A N 2.529 125.412 122.820 0.104 0.000 2.409 61 A HA 0.468 4.789 4.320 0.002 0.000 0.267 61 A C 0.497 178.134 177.584 0.089 0.000 1.127 61 A CA -0.548 51.498 52.037 0.015 0.000 0.795 61 A CB 0.046 19.053 19.000 0.012 0.000 1.061 61 A HN 0.991 nan 8.150 nan 0.000 0.502 62 L N 2.812 124.029 121.223 -0.011 0.000 2.341 62 L HA 0.062 4.403 4.340 0.002 0.000 0.214 62 L C 0.791 177.686 176.870 0.042 0.000 1.115 62 L CA 0.678 55.541 54.840 0.039 0.000 0.820 62 L CB -0.392 41.647 42.059 -0.034 0.000 0.944 62 L HN 0.728 nan 8.230 nan 0.000 0.452 63 V N -5.140 114.783 119.914 0.015 0.000 3.156 63 V HA 0.520 4.641 4.120 0.002 0.000 0.311 63 V C -1.322 174.776 176.094 0.006 0.000 1.208 63 V CA -1.096 61.211 62.300 0.011 0.000 1.063 63 V CB 2.081 33.903 31.823 -0.001 0.000 1.098 63 V HN -0.202 nan 8.190 nan 0.000 0.452 64 D N 0.542 120.944 120.400 0.003 0.000 2.249 64 D HA 0.784 5.425 4.640 0.002 0.000 0.246 64 D C 0.341 176.636 176.300 -0.008 0.000 1.114 64 D CA 1.437 55.436 54.000 -0.002 0.000 0.854 64 D CB 1.246 42.046 40.800 0.000 0.000 1.132 64 D HN 1.246 nan 8.370 nan 0.000 0.461 65 G N 0.124 108.916 108.800 -0.015 0.000 2.348 65 G HA2 0.319 4.281 3.960 0.002 0.000 0.296 65 G HA3 0.319 4.281 3.960 0.002 0.000 0.296 65 G C -1.595 173.290 174.900 -0.025 0.000 1.258 65 G CA -0.569 44.522 45.100 -0.016 0.000 0.868 65 G HN 0.361 nan 8.290 nan 0.000 0.488 66 V N 0.401 120.303 119.914 -0.019 0.000 2.472 66 V HA 0.537 4.658 4.120 0.002 0.000 0.290 66 V C 0.471 176.545 176.094 -0.034 0.000 1.037 66 V CA -0.609 61.678 62.300 -0.020 0.000 0.908 66 V CB 1.496 33.323 31.823 0.007 0.000 0.985 66 V HN 0.614 nan 8.190 nan 0.000 0.454 67 V N 4.536 124.413 119.914 -0.061 0.000 2.686 67 V HA 0.316 4.437 4.120 0.002 0.000 0.295 67 V C 0.169 176.234 176.094 -0.048 0.000 1.055 67 V CA 0.033 62.268 62.300 -0.108 0.000 1.050 67 V CB 1.239 32.964 31.823 -0.163 0.000 0.984 67 V HN 0.966 nan 8.190 nan 0.000 0.482 68 E N 3.072 123.205 120.200 -0.112 0.000 2.290 68 E HA 0.462 4.813 4.350 0.002 0.000 0.274 68 E C -1.873 174.672 176.600 -0.092 0.000 0.889 68 E CA -0.617 55.795 56.400 0.019 0.000 0.760 68 E CB 1.523 31.279 29.700 0.093 0.000 1.206 68 E HN 0.453 nan 8.360 nan 0.000 0.419 69 F N 2.228 122.217 119.950 0.066 0.000 2.399 69 F HA 0.365 4.893 4.527 0.002 0.000 0.334 69 F C 0.348 176.222 175.800 0.123 0.000 1.097 69 F CA -0.346 57.694 58.000 0.065 0.000 1.076 69 F CB 1.734 40.771 39.000 0.061 0.000 1.162 69 F HN 0.349 nan 8.300 nan 0.000 0.495 70 Q N 2.620 122.599 119.800 0.298 0.000 2.274 70 Q HA 0.243 4.584 4.340 0.002 0.000 0.268 70 Q C -2.023 174.143 176.000 0.277 0.000 1.015 70 Q CA -0.825 55.141 55.803 0.271 0.000 0.775 70 Q CB 1.896 30.818 28.738 0.306 0.000 1.256 70 Q HN 0.669 nan 8.270 nan 0.000 0.442 71 D N 2.711 123.241 120.400 0.218 0.000 2.274 71 D HA 0.210 4.851 4.640 0.002 0.000 0.239 71 D C -0.187 176.206 176.300 0.155 0.000 1.104 71 D CA -0.164 53.949 54.000 0.188 0.000 0.840 71 D CB 0.834 41.715 40.800 0.135 0.000 1.100 71 D HN 0.508 nan 8.370 nan 0.000 0.477 72 R N 2.995 123.607 120.500 0.185 0.000 2.609 72 R HA 0.336 4.677 4.340 0.002 0.000 0.326 72 R C 1.353 177.717 176.300 0.107 0.000 1.090 72 R CA -0.030 56.150 56.100 0.134 0.000 1.072 72 R CB 0.462 30.851 30.300 0.149 0.000 1.330 72 R HN 0.711 nan 8.270 nan 0.000 0.572 73 G N 2.018 110.871 108.800 0.088 0.000 2.651 73 G HA2 -0.431 3.530 3.960 0.002 0.000 0.315 73 G HA3 -0.431 3.530 3.960 0.002 0.000 0.315 73 G C 0.864 175.795 174.900 0.052 0.000 1.258 73 G CA 0.467 45.602 45.100 0.057 0.000 1.002 73 G HN 0.364 nan 8.290 nan 0.000 0.551 74 R N 0.577 121.101 120.500 0.041 0.000 2.261 74 R HA -0.008 4.333 4.340 0.002 0.000 0.236 74 R C 2.418 178.748 176.300 0.050 0.000 1.141 74 R CA 1.878 57.998 56.100 0.034 0.000 1.001 74 R CB -0.560 29.756 30.300 0.027 0.000 0.866 74 R HN 0.608 nan 8.270 nan 0.000 0.468 75 L N -0.929 120.345 121.223 0.085 0.000 2.585 75 L HA 0.213 4.554 4.340 0.002 0.000 0.226 75 L C 0.907 177.895 176.870 0.197 0.000 1.113 75 L CA 0.340 55.262 54.840 0.137 0.000 0.876 75 L CB 0.205 42.356 42.059 0.154 0.000 1.072 75 L HN 0.306 nan 8.230 nan 0.000 0.468 76 G N 0.951 109.831 108.800 0.133 0.000 2.555 76 G HA2 -0.135 3.826 3.960 0.002 0.000 0.686 76 G HA3 -0.135 3.826 3.960 0.002 0.000 0.686 76 G C -0.842 174.140 174.900 0.136 0.000 1.275 76 G CA -0.984 44.145 45.100 0.048 0.000 0.871 76 G HN 0.150 nan 8.290 nan 0.000 0.603 77 R N 0.233 120.729 120.500 -0.007 0.000 2.265 77 R HA 0.557 4.898 4.340 0.002 0.000 0.328 77 R C -0.816 175.549 176.300 0.108 0.000 0.969 77 R CA -0.518 55.666 56.100 0.140 0.000 0.832 77 R CB 1.023 31.374 30.300 0.085 0.000 1.139 77 R HN 0.462 nan 8.270 nan 0.000 0.457 78 Y N 0.786 121.132 120.300 0.076 0.000 2.488 78 Y HA 0.464 5.016 4.550 0.003 0.000 0.325 78 Y C 0.381 176.124 175.900 -0.261 0.000 1.204 78 Y CA -0.931 57.111 58.100 -0.097 0.000 1.229 78 Y CB 1.434 39.749 38.460 -0.241 0.000 1.274 78 Y HN 0.145 nan 8.280 nan 0.000 0.493 79 V N 2.616 122.340 119.914 -0.316 0.000 2.531 79 V HA 0.401 4.522 4.120 0.002 0.000 0.301 79 V C -0.598 175.170 176.094 -0.544 0.000 1.034 79 V CA -0.840 61.143 62.300 -0.528 0.000 0.865 79 V CB 1.339 32.848 31.823 -0.523 0.000 0.995 79 V HN 0.754 nan 8.190 nan 0.000 0.424 80 H N 2.496 121.458 119.070 -0.179 0.000 2.855 80 H HA 0.742 5.300 4.556 0.002 0.000 0.363 80 H C -1.195 174.047 175.328 -0.145 0.000 1.185 80 H CA -0.747 55.231 56.048 -0.116 0.000 1.174 80 H CB 2.561 32.284 29.762 -0.065 0.000 1.857 80 H HN 0.372 nan 8.280 nan 0.000 0.565 81 V N 2.216 122.155 119.914 0.041 0.000 2.409 81 V HA 0.270 4.391 4.120 0.002 0.000 0.290 81 V C 0.195 176.285 176.094 -0.005 0.000 1.017 81 V CA -0.697 61.592 62.300 -0.018 0.000 0.841 81 V CB 1.365 33.162 31.823 -0.043 0.000 1.003 81 V HN 0.519 nan 8.190 nan 0.000 0.426 82 R N 5.167 125.663 120.500 -0.006 0.000 2.216 82 R HA 0.353 4.694 4.340 0.002 0.000 0.332 82 R C -2.463 173.829 176.300 -0.013 0.000 1.056 82 R CA -1.560 54.532 56.100 -0.013 0.000 0.901 82 R CB 1.268 31.564 30.300 -0.007 0.000 1.039 82 R HN 0.428 nan 8.270 nan 0.000 0.456 83 P HA -0.066 nan 4.420 nan 0.000 0.270 83 P C -0.800 176.495 177.300 -0.008 0.000 1.227 83 P CA -0.177 62.916 63.100 -0.011 0.000 0.788 83 P CB 0.543 32.235 31.700 -0.013 0.000 0.926 84 L N 1.281 122.501 121.223 -0.005 0.000 2.313 84 L HA 0.765 5.106 4.340 0.002 0.000 0.268 84 L C -0.156 176.713 176.870 -0.001 0.000 1.010 84 L CA -0.317 54.522 54.840 -0.001 0.000 0.814 84 L CB 0.677 42.737 42.059 0.001 0.000 1.304 84 L HN 0.732 nan 8.230 nan 0.000 0.441 85 A N 0.000 122.820 122.820 0.001 0.000 2.254 85 A HA 0.000 4.321 4.320 0.002 0.000 0.244 85 A CA 0.000 52.037 52.037 0.001 0.000 0.836 85 A CB 0.000 19.000 19.000 0.001 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486