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_D 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 0.000 176.319 176.300 0.032 0.000 0.893 20 R CA 0.000 56.115 56.100 0.025 0.000 0.921 20 R CB 0.000 30.314 30.300 0.023 0.000 0.687 21 L N 0.607 121.853 121.223 0.038 0.000 2.479 21 L HA 0.606 4.947 4.340 0.000 0.000 0.270 21 L C 0.878 177.777 176.870 0.047 0.000 1.236 21 L CA 0.916 55.785 54.840 0.048 0.000 0.823 21 L CB 0.076 42.166 42.059 0.051 0.000 1.098 21 L HN 1.089 nan 8.230 nan 0.000 0.500 22 G N 0.159 108.995 108.800 0.059 0.000 2.440 22 G HA2 -0.010 3.950 3.960 0.000 0.000 0.684 22 G HA3 -0.010 3.950 3.960 0.000 0.000 0.684 22 G C -1.182 173.723 174.900 0.009 0.000 1.309 22 G CA -1.018 44.114 45.100 0.053 0.000 0.931 22 G HN 0.425 nan 8.290 nan 0.000 0.612 23 V N 1.481 121.381 119.914 -0.024 0.000 2.655 23 V HA 0.317 4.437 4.120 0.000 0.000 0.300 23 V C 0.943 177.028 176.094 -0.016 0.000 1.044 23 V CA 0.341 62.592 62.300 -0.081 0.000 1.095 23 V CB 1.479 33.240 31.823 -0.104 0.000 0.952 23 V HN 0.722 nan 8.190 nan 0.000 0.485 24 K N 3.667 124.061 120.400 -0.011 0.000 2.374 24 K HA 0.335 4.656 4.320 0.000 0.000 0.202 24 K C 0.268 176.866 176.600 -0.003 0.000 1.040 24 K CA -0.078 56.209 56.287 -0.000 0.000 1.085 24 K CB 0.621 33.116 32.500 -0.008 0.000 0.873 24 K HN 0.463 nan 8.250 nan 0.000 0.539 25 R N 0.480 121.000 120.500 0.034 0.000 2.836 25 R HA 0.360 4.700 4.340 0.000 0.000 0.269 25 R C -0.691 175.700 176.300 0.152 0.000 1.010 25 R CA -0.874 55.222 56.100 -0.006 0.000 0.930 25 R CB 0.923 31.197 30.300 -0.044 0.000 1.218 25 R HN -0.046 nan 8.270 nan 0.000 0.473 26 Y N -1.688 118.713 120.300 0.168 0.000 2.549 26 Y HA 0.502 5.053 4.550 0.000 0.000 0.339 26 Y C 0.321 176.378 175.900 0.261 0.000 1.053 26 Y CA -1.467 56.706 58.100 0.122 0.000 1.105 26 Y CB 0.535 39.012 38.460 0.030 0.000 1.258 26 Y HN 0.283 nan 8.280 nan 0.000 0.478 27 E N 1.310 121.792 120.200 0.471 0.000 2.694 27 E HA 0.166 4.516 4.350 0.000 0.000 0.250 27 E C 1.048 177.885 176.600 0.396 0.000 0.963 27 E CA 1.868 58.537 56.400 0.448 0.000 0.949 27 E CB 0.237 30.090 29.700 0.255 0.000 0.911 27 E HN 1.059 nan 8.360 nan 0.000 0.500 28 G N 3.684 112.655 108.800 0.285 0.000 2.176 28 G HA2 -0.358 3.602 3.960 0.000 0.000 0.253 28 G HA3 -0.358 3.602 3.960 0.000 0.000 0.253 28 G C 0.510 175.520 174.900 0.184 0.000 0.979 28 G CA 0.649 45.875 45.100 0.210 0.000 0.641 28 G HN 0.575 nan 8.290 nan 0.000 0.530 29 Q N 0.177 120.035 119.800 0.097 0.000 2.428 29 Q HA 0.411 4.751 4.340 0.000 0.000 0.276 29 Q C 0.160 176.108 176.000 -0.086 0.000 1.059 29 Q CA 0.141 55.825 55.803 -0.198 0.000 0.923 29 Q CB 0.674 28.896 28.738 -0.859 0.000 1.283 29 Q HN 0.341 nan 8.270 nan 0.000 0.447 30 V N 5.259 125.131 119.914 -0.069 0.000 2.350 30 V HA 0.345 4.465 4.120 0.000 0.000 0.276 30 V C -0.167 175.894 176.094 -0.055 0.000 1.028 30 V CA -0.402 61.878 62.300 -0.033 0.000 0.860 30 V CB 0.761 32.586 31.823 0.003 0.000 0.990 30 V HN 0.634 nan 8.190 nan 0.000 0.453 31 V N 3.919 123.805 119.914 -0.047 0.000 3.019 31 V HA 0.812 4.932 4.120 0.000 0.000 0.317 31 V C -0.310 175.773 176.094 -0.018 0.000 1.094 31 V CA -1.074 61.201 62.300 -0.042 0.000 1.000 31 V CB 2.023 33.815 31.823 -0.053 0.000 1.060 31 V HN 0.931 nan 8.190 nan 0.000 0.443 32 R N 2.182 122.677 120.500 -0.009 0.000 2.778 32 R HA 0.831 5.172 4.340 0.000 0.000 0.277 32 R C -0.068 176.243 176.300 0.017 0.000 0.977 32 R CA -0.161 55.940 56.100 0.003 0.000 0.950 32 R CB 1.780 32.081 30.300 0.001 0.000 1.165 32 R HN 1.303 nan 8.270 nan 0.000 0.474 33 A N 0.709 123.545 122.820 0.026 0.000 2.591 33 A HA 0.306 4.626 4.320 0.000 0.000 0.244 33 A C 1.425 179.043 177.584 0.057 0.000 1.031 33 A CA 1.272 53.340 52.037 0.051 0.000 0.767 33 A CB -0.934 18.092 19.000 0.043 0.000 0.942 33 A HN 1.405 nan 8.150 nan 0.000 0.514 34 G N 2.271 111.143 108.800 0.119 0.000 2.213 34 G HA2 -0.237 3.723 3.960 0.000 0.000 0.236 34 G HA3 -0.237 3.723 3.960 0.000 0.000 0.236 34 G C 0.209 175.143 174.900 0.057 0.000 0.991 34 G CA 0.185 45.326 45.100 0.068 0.000 0.629 34 G HN 0.905 nan 8.290 nan 0.000 0.517 35 N N 0.818 119.556 118.700 0.064 0.000 2.492 35 N HA 0.411 5.151 4.740 0.000 0.000 0.260 35 N C 0.764 176.318 175.510 0.073 0.000 1.215 35 N CA 0.083 53.155 53.050 0.037 0.000 0.923 35 N CB 0.552 39.043 38.487 0.007 0.000 1.092 35 N HN 0.427 nan 8.380 nan 0.000 0.448 36 I N 2.306 122.902 120.570 0.044 0.000 2.529 36 I HA 0.010 4.181 4.170 0.000 0.000 0.284 36 I C 1.256 177.377 176.117 0.008 0.000 1.082 36 I CA -0.139 61.194 61.300 0.056 0.000 1.406 36 I CB 0.683 38.702 38.000 0.032 0.000 1.405 36 I HN 0.380 nan 8.210 nan 0.000 0.548 37 L N 5.930 127.146 121.223 -0.011 0.000 2.526 37 L HA 0.320 4.660 4.340 0.000 0.000 0.210 37 L C -0.150 176.665 176.870 -0.092 0.000 1.048 37 L CA 0.310 55.102 54.840 -0.080 0.000 0.852 37 L CB 0.218 42.183 42.059 -0.156 0.000 1.128 37 L HN 0.311 nan 8.230 nan 0.000 0.482 38 V N 0.385 120.252 119.914 -0.078 0.000 2.777 38 V HA 0.374 4.495 4.120 0.000 0.000 0.306 38 V C -0.799 175.302 176.094 0.012 0.000 1.112 38 V CA -0.613 61.634 62.300 -0.089 0.000 0.917 38 V CB 2.492 34.183 31.823 -0.221 0.000 1.018 38 V HN 0.141 nan 8.190 nan 0.000 0.426 39 R N 3.747 124.266 120.500 0.032 0.000 2.246 39 R HA 0.644 4.984 4.340 0.000 0.000 0.332 39 R C -0.689 175.668 176.300 0.095 0.000 0.974 39 R CA -0.439 55.703 56.100 0.070 0.000 0.837 39 R CB 1.588 31.920 30.300 0.053 0.000 1.145 39 R HN 0.881 nan 8.270 nan 0.000 0.467 40 Q N 1.828 121.706 119.800 0.130 0.000 2.456 40 Q HA 0.451 4.791 4.340 0.000 0.000 0.283 40 Q C 0.082 176.150 176.000 0.112 0.000 1.084 40 Q CA -1.181 54.693 55.803 0.119 0.000 0.801 40 Q CB 1.797 30.620 28.738 0.141 0.000 1.434 40 Q HN 0.162 nan 8.270 nan 0.000 0.419 41 R N 0.328 120.845 120.500 0.029 0.000 2.093 41 R HA 0.167 4.507 4.340 0.000 0.000 0.224 41 R C 0.729 176.881 176.300 -0.247 0.000 1.101 41 R CA 1.385 57.489 56.100 0.007 0.000 0.979 41 R CB -0.132 30.158 30.300 -0.016 0.000 0.877 41 R HN 0.796 nan 8.270 nan 0.000 0.441 42 G N -0.717 107.801 108.800 -0.470 0.000 3.262 42 G HA2 0.185 4.145 3.960 0.000 0.000 0.229 42 G HA3 0.185 4.145 3.960 0.000 0.000 0.229 42 G C -0.452 173.943 174.900 -0.841 0.000 1.280 42 G CA -0.098 44.378 45.100 -1.040 0.000 0.951 42 G HN 0.098 nan 8.290 nan 0.000 0.589 43 T N -1.376 112.810 114.554 -0.613 0.000 3.418 43 T HA 0.173 4.523 4.350 0.000 0.000 0.239 43 T C 1.542 176.134 174.700 -0.181 0.000 0.905 43 T CA -0.219 61.736 62.100 -0.241 0.000 0.929 43 T CB 0.237 69.029 68.868 -0.127 0.000 1.121 43 T HN 0.505 nan 8.240 nan 0.000 0.608 44 R N 0.309 120.707 120.500 -0.170 0.000 2.096 44 R HA -0.037 4.304 4.340 0.000 0.000 0.240 44 R C -0.441 175.610 176.300 -0.414 0.000 1.139 44 R CA 1.182 57.137 56.100 -0.241 0.000 0.952 44 R CB -0.049 30.172 30.300 -0.131 0.000 0.854 44 R HN 0.486 nan 8.270 nan 0.000 0.436 45 F N 0.720 120.621 119.950 -0.082 0.000 2.508 45 F HA 0.392 4.919 4.527 0.000 0.000 0.325 45 F C -0.060 175.624 175.800 -0.193 0.000 1.090 45 F CA -1.006 56.932 58.000 -0.104 0.000 0.945 45 F CB 1.536 40.508 39.000 -0.046 0.000 1.156 45 F HN -0.281 nan 8.300 nan 0.000 0.463 46 K N 2.330 122.604 120.400 -0.208 0.000 2.098 46 K HA 0.469 4.789 4.320 0.000 0.000 0.258 46 K C -2.780 173.583 176.600 -0.395 0.000 0.973 46 K CA -2.271 53.753 56.287 -0.440 0.000 0.898 46 K CB 0.858 32.720 32.500 -1.063 0.000 1.057 46 K HN 0.185 nan 8.250 nan 0.000 0.447 47 P HA 0.139 nan 4.420 nan 0.000 0.276 47 P C -0.100 177.101 177.300 -0.165 0.000 1.235 47 P CA -0.007 62.968 63.100 -0.209 0.000 0.772 47 P CB 0.950 32.559 31.700 -0.153 0.000 0.871 48 G N 2.627 111.331 108.800 -0.159 0.000 2.890 48 G HA2 0.333 4.294 3.960 0.000 0.000 0.189 48 G HA3 0.333 4.294 3.960 0.000 0.000 0.189 48 G C -0.789 174.180 174.900 0.115 0.000 1.342 48 G CA -0.745 44.333 45.100 -0.036 0.000 1.026 48 G HN 0.285 nan 8.290 nan 0.000 0.579 49 K N 1.358 121.977 120.400 0.365 0.000 2.379 49 K HA 0.138 4.459 4.320 0.000 0.000 0.284 49 K C -0.256 176.386 176.600 0.070 0.000 1.044 49 K CA 0.012 56.406 56.287 0.179 0.000 0.974 49 K CB 0.376 32.964 32.500 0.147 0.000 0.962 49 K HN 0.462 nan 8.250 nan 0.000 0.474 50 N N -0.080 118.626 118.700 0.009 0.000 2.776 50 N HA -0.159 4.582 4.740 0.000 0.000 0.250 50 N C -1.208 174.250 175.510 -0.088 0.000 1.112 50 N CA 0.670 53.703 53.050 -0.028 0.000 0.733 50 N CB -1.155 37.326 38.487 -0.009 0.000 1.097 50 N HN 0.191 nan 8.380 nan 0.000 0.558 51 V N -0.053 119.781 119.914 -0.135 0.000 2.444 51 V HA 0.764 4.885 4.120 0.000 0.000 0.294 51 V C 1.016 176.871 176.094 -0.398 0.000 1.022 51 V CA -0.410 61.737 62.300 -0.255 0.000 0.850 51 V CB 1.890 33.581 31.823 -0.219 0.000 0.992 51 V HN 0.257 nan 8.190 nan 0.000 0.426 52 G N 3.549 111.864 108.800 -0.809 0.000 2.488 52 G HA2 0.748 4.708 3.960 0.000 0.000 0.318 52 G HA3 0.748 4.708 3.960 0.000 0.000 0.318 52 G C -0.875 173.439 174.900 -0.977 0.000 1.188 52 G CA -0.653 43.791 45.100 -1.094 0.000 0.944 52 G HN 0.610 nan 8.290 nan 0.000 0.495 53 M N 1.006 120.334 119.600 -0.453 0.000 2.238 53 M HA 0.472 4.952 4.480 0.000 0.000 0.278 53 M C 0.186 176.566 176.300 0.133 0.000 1.040 53 M CA -0.546 54.709 55.300 -0.075 0.000 0.969 53 M CB 1.595 34.162 32.600 -0.055 0.000 1.694 53 M HN 0.749 nan 8.290 nan 0.000 0.472 54 G N 2.821 111.767 108.800 0.244 0.000 2.621 54 G HA2 0.315 4.276 3.960 0.000 0.000 0.271 54 G HA3 0.315 4.276 3.960 0.000 0.000 0.271 54 G C 0.283 175.125 174.900 -0.096 0.000 1.236 54 G CA -0.519 44.650 45.100 0.116 0.000 0.958 54 G HN 0.932 nan 8.290 nan 0.000 0.512 55 R N -0.512 119.904 120.500 -0.139 0.000 2.152 55 R HA -0.070 4.270 4.340 0.000 0.000 0.232 55 R C 1.584 177.637 176.300 -0.412 0.000 1.117 55 R CA 1.522 57.454 56.100 -0.279 0.000 0.981 55 R CB 0.016 30.217 30.300 -0.164 0.000 0.870 55 R HN 0.679 nan 8.270 nan 0.000 0.451 56 D N -0.948 119.337 120.400 -0.191 0.000 2.349 56 D HA -0.088 4.552 4.640 0.000 0.000 0.224 56 D C -0.049 176.330 176.300 0.132 0.000 1.029 56 D CA -0.008 53.968 54.000 -0.041 0.000 0.879 56 D CB -0.256 40.569 40.800 0.042 0.000 0.906 56 D HN 0.242 nan 8.370 nan 0.000 0.528 57 F N -1.310 118.667 119.950 0.045 0.000 2.746 57 F HA -0.227 4.300 4.527 0.000 0.000 0.315 57 F C 0.130 175.964 175.800 0.057 0.000 0.666 57 F CA 0.588 58.614 58.000 0.042 0.000 1.381 57 F CB -2.525 36.495 39.000 0.033 0.000 1.739 57 F HN -0.149 nan 8.300 nan 0.000 0.322 58 T N 3.319 117.988 114.554 0.192 0.000 2.870 58 T HA 0.463 4.813 4.350 0.000 0.000 0.300 58 T C 0.455 175.273 174.700 0.197 0.000 0.989 58 T CA -0.139 62.068 62.100 0.178 0.000 1.139 58 T CB 0.801 69.761 68.868 0.153 0.000 0.920 58 T HN 0.118 nan 8.240 nan 0.000 0.537 59 L N 5.390 126.682 121.223 0.116 0.000 2.275 59 L HA 0.608 4.948 4.340 0.000 0.000 0.288 59 L C -0.311 176.600 176.870 0.067 0.000 1.046 59 L CA -0.810 54.032 54.840 0.003 0.000 0.805 59 L CB 0.341 42.356 42.059 -0.074 0.000 1.193 59 L HN 0.670 nan 8.230 nan 0.000 0.426 60 F N 1.212 121.133 119.950 -0.049 0.000 2.588 60 F HA 0.842 5.369 4.527 0.000 0.000 0.314 60 F C -0.104 175.665 175.800 -0.052 0.000 1.069 60 F CA -1.349 56.621 58.000 -0.051 0.000 0.931 60 F CB 1.221 40.199 39.000 -0.038 0.000 1.260 60 F HN 0.397 nan 8.300 nan 0.000 0.465 61 A N 3.119 126.009 122.820 0.117 0.000 2.454 61 A HA 0.400 4.720 4.320 0.000 0.000 0.260 61 A C 0.608 178.257 177.584 0.108 0.000 1.106 61 A CA -0.488 51.568 52.037 0.030 0.000 0.780 61 A CB -0.031 18.985 19.000 0.026 0.000 1.044 61 A HN 1.018 nan 8.150 nan 0.000 0.498 62 L N 2.713 123.939 121.223 0.004 0.000 2.270 62 L HA 0.066 4.406 4.340 0.000 0.000 0.210 62 L C 0.642 177.544 176.870 0.054 0.000 1.104 62 L CA 0.741 55.613 54.840 0.053 0.000 0.804 62 L CB -0.338 41.709 42.059 -0.020 0.000 0.937 62 L HN 0.734 nan 8.230 nan 0.000 0.450 63 V N -5.269 114.661 119.914 0.027 0.000 3.160 63 V HA 0.491 4.611 4.120 0.000 0.000 0.310 63 V C -1.222 174.880 176.094 0.014 0.000 1.181 63 V CA -1.220 61.092 62.300 0.021 0.000 1.047 63 V CB 1.999 33.829 31.823 0.011 0.000 1.068 63 V HN -0.169 nan 8.190 nan 0.000 0.441 64 D N 0.613 121.020 120.400 0.011 0.000 2.345 64 D HA 0.717 5.357 4.640 0.000 0.000 0.247 64 D C 0.475 176.775 176.300 0.001 0.000 1.108 64 D CA 1.740 55.743 54.000 0.005 0.000 0.894 64 D CB 1.350 42.154 40.800 0.006 0.000 1.203 64 D HN 1.256 nan 8.370 nan 0.000 0.430 65 G N -0.241 108.556 108.800 -0.004 0.000 2.392 65 G HA2 0.327 4.287 3.960 0.000 0.000 0.260 65 G HA3 0.327 4.287 3.960 0.000 0.000 0.260 65 G C -1.666 173.229 174.900 -0.008 0.000 1.226 65 G CA -0.627 44.471 45.100 -0.004 0.000 0.913 65 G HN 0.400 nan 8.290 nan 0.000 0.483 66 V N 0.645 120.557 119.914 -0.003 0.000 2.459 66 V HA 0.561 4.681 4.120 0.000 0.000 0.295 66 V C 0.414 176.502 176.094 -0.010 0.000 1.029 66 V CA -0.702 61.600 62.300 0.003 0.000 0.874 66 V CB 1.423 33.262 31.823 0.027 0.000 0.985 66 V HN 0.646 nan 8.190 nan 0.000 0.438 67 V N 4.190 124.087 119.914 -0.028 0.000 2.614 67 V HA 0.295 4.415 4.120 0.000 0.000 0.291 67 V C 0.227 176.315 176.094 -0.010 0.000 1.049 67 V CA 0.028 62.278 62.300 -0.083 0.000 1.038 67 V CB 1.138 32.895 31.823 -0.111 0.000 0.980 67 V HN 0.989 nan 8.190 nan 0.000 0.481 68 E N 3.774 123.927 120.200 -0.078 0.000 2.274 68 E HA 0.437 4.788 4.350 0.000 0.000 0.269 68 E C -1.804 174.802 176.600 0.010 0.000 0.891 68 E CA -0.618 55.827 56.400 0.074 0.000 0.784 68 E CB 1.262 31.029 29.700 0.112 0.000 1.225 68 E HN 0.470 nan 8.360 nan 0.000 0.412 69 F N 2.571 122.604 119.950 0.138 0.000 2.408 69 F HA 0.299 4.826 4.527 0.001 0.000 0.344 69 F C 0.468 176.385 175.800 0.194 0.000 1.112 69 F CA -0.395 57.698 58.000 0.156 0.000 1.096 69 F CB 1.564 40.644 39.000 0.133 0.000 1.129 69 F HN 0.384 nan 8.300 nan 0.000 0.486 70 Q N 3.117 123.144 119.800 0.377 0.000 2.303 70 Q HA 0.237 4.577 4.340 0.000 0.000 0.267 70 Q C -1.753 174.415 176.000 0.279 0.000 1.011 70 Q CA -0.830 55.160 55.803 0.311 0.000 0.740 70 Q CB 1.487 30.434 28.738 0.349 0.000 1.250 70 Q HN 0.689 nan 8.270 nan 0.000 0.458 71 D N 2.914 123.440 120.400 0.210 0.000 2.325 71 D HA 0.129 4.769 4.640 0.000 0.000 0.251 71 D C 0.032 176.406 176.300 0.123 0.000 1.196 71 D CA -0.014 54.083 54.000 0.163 0.000 0.866 71 D CB 0.777 41.648 40.800 0.118 0.000 1.101 71 D HN 0.526 nan 8.370 nan 0.000 0.476 72 R N 2.967 123.546 120.500 0.133 0.000 2.507 72 R HA 0.326 4.666 4.340 0.000 0.000 0.298 72 R C 1.296 177.635 176.300 0.064 0.000 0.999 72 R CA 0.022 56.173 56.100 0.084 0.000 1.082 72 R CB 0.533 30.880 30.300 0.079 0.000 1.246 72 R HN 0.721 nan 8.270 nan 0.000 0.553 73 G N 1.759 110.593 108.800 0.056 0.000 2.561 73 G HA2 -0.385 3.575 3.960 0.000 0.000 0.289 73 G HA3 -0.385 3.575 3.960 0.000 0.000 0.289 73 G C 0.729 175.645 174.900 0.026 0.000 1.169 73 G CA 0.213 45.333 45.100 0.032 0.000 0.980 73 G HN 0.271 nan 8.290 nan 0.000 0.550 74 R N 0.696 121.208 120.500 0.020 0.000 2.237 74 R HA 0.171 4.511 4.340 0.000 0.000 0.219 74 R C 2.456 178.774 176.300 0.030 0.000 1.080 74 R CA 1.256 57.364 56.100 0.013 0.000 0.995 74 R CB -0.809 29.496 30.300 0.009 0.000 0.875 74 R HN 0.587 nan 8.270 nan 0.000 0.462 75 L N -0.089 121.166 121.223 0.055 0.000 2.627 75 L HA 0.161 4.501 4.340 0.000 0.000 0.233 75 L C 0.796 177.771 176.870 0.175 0.000 1.144 75 L CA 0.297 55.194 54.840 0.096 0.000 0.892 75 L CB -0.412 41.696 42.059 0.082 0.000 1.039 75 L HN 0.245 nan 8.230 nan 0.000 0.442 76 G N 0.993 109.858 108.800 0.109 0.000 2.707 76 G HA2 -0.178 3.783 3.960 0.000 0.000 0.686 76 G HA3 -0.178 3.783 3.960 0.000 0.000 0.686 76 G C -0.639 174.352 174.900 0.151 0.000 1.315 76 G CA -0.945 44.200 45.100 0.076 0.000 0.832 76 G HN 0.255 nan 8.290 nan 0.000 0.573 77 R N 0.477 120.988 120.500 0.019 0.000 2.239 77 R HA 0.429 4.769 4.340 0.000 0.000 0.332 77 R C -0.866 175.516 176.300 0.136 0.000 0.988 77 R CA -0.555 55.614 56.100 0.116 0.000 0.859 77 R CB 0.974 31.264 30.300 -0.018 0.000 1.148 77 R HN 0.438 nan 8.270 nan 0.000 0.482 78 Y N 1.104 121.434 120.300 0.051 0.000 2.304 78 Y HA 0.218 4.768 4.550 0.000 0.000 0.327 78 Y C 0.649 176.432 175.900 -0.195 0.000 1.209 78 Y CA -0.507 57.527 58.100 -0.111 0.000 1.299 78 Y CB 1.358 39.675 38.460 -0.238 0.000 1.249 78 Y HN 0.176 nan 8.280 nan 0.000 0.519 79 V N 4.336 124.073 119.914 -0.294 0.000 2.407 79 V HA 0.306 4.426 4.120 0.000 0.000 0.291 79 V C -0.388 175.425 176.094 -0.468 0.000 1.018 79 V CA -0.861 61.181 62.300 -0.428 0.000 0.842 79 V CB 0.660 32.220 31.823 -0.437 0.000 0.996 79 V HN 0.753 nan 8.190 nan 0.000 0.426 80 H N 2.853 121.834 119.070 -0.149 0.000 2.651 80 H HA 0.676 5.232 4.556 0.000 0.000 0.353 80 H C -0.970 174.282 175.328 -0.127 0.000 1.178 80 H CA -0.679 55.315 56.048 -0.089 0.000 1.224 80 H CB 2.760 32.505 29.762 -0.030 0.000 1.702 80 H HN 0.366 nan 8.280 nan 0.000 0.550 81 V N 2.891 122.835 119.914 0.050 0.000 2.340 81 V HA 0.194 4.314 4.120 0.000 0.000 0.277 81 V C 0.375 176.477 176.094 0.013 0.000 1.017 81 V CA -0.599 61.697 62.300 -0.006 0.000 0.820 81 V CB 0.871 32.672 31.823 -0.036 0.000 1.028 81 V HN 0.548 nan 8.190 nan 0.000 0.436 82 R N 4.883 125.390 120.500 0.011 0.000 2.370 82 R HA 0.243 4.583 4.340 0.000 0.000 0.309 82 R C -2.416 173.885 176.300 0.001 0.000 1.059 82 R CA -1.566 54.536 56.100 0.003 0.000 0.981 82 R CB 0.843 31.145 30.300 0.003 0.000 0.972 82 R HN 0.395 nan 8.270 nan 0.000 0.437 83 P HA -0.162 nan 4.420 nan 0.000 0.259 83 P C -0.370 176.932 177.300 0.002 0.000 1.163 83 P CA 0.075 63.175 63.100 0.000 0.000 0.760 83 P CB 0.318 32.017 31.700 -0.002 0.000 0.762 84 L N 3.714 124.939 121.223 0.003 0.000 2.543 84 L HA 0.151 4.491 4.340 0.000 0.000 0.285 84 L C 0.588 177.461 176.870 0.006 0.000 1.236 84 L CA 0.754 55.597 54.840 0.006 0.000 0.871 84 L CB -0.258 41.804 42.059 0.006 0.000 1.121 84 L HN 0.452 nan 8.230 nan 0.000 0.501 85 A N 0.000 122.825 122.820 0.008 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.041 52.037 0.007 0.000 0.836 85 A CB 0.000 19.005 19.000 0.009 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486