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 3n8b_1_B DATA FIRST_RESID 11 DATA SEQUENCE EVYSEKXFTE SERTYFXNVK ENRKGDYFLN IVESKRSPSG DFERHSIFVY DATA SEQUENCE EENXNEFESN LLKAIAVIKQ KVST 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 11 E HA 0.000 nan 4.350 nan 0.000 0.000 11 E C 0.000 176.607 176.600 0.011 0.000 0.000 11 E CA 0.000 56.391 56.400 -0.015 0.000 0.000 11 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 12 V N 2.419 122.361 119.914 0.047 0.000 3.085 12 V HA 0.162 4.293 4.120 0.018 0.000 0.245 12 V C -0.262 175.942 176.094 0.183 0.000 1.114 12 V CA 0.702 63.074 62.300 0.119 0.000 1.108 12 V CB 0.285 32.233 31.823 0.208 0.000 0.798 12 V HN 0.629 nan 8.190 nan 0.000 0.471 13 Y N -0.686 119.623 120.300 0.015 0.000 2.519 13 Y HA 0.637 5.196 4.550 0.015 0.000 0.336 13 Y C -0.853 175.057 175.900 0.017 0.000 1.089 13 Y CA -0.466 57.643 58.100 0.015 0.000 1.025 13 Y CB 2.046 40.513 38.460 0.011 0.000 1.318 13 Y HN -0.168 nan 8.280 nan 0.000 0.452 14 S N 4.206 119.601 115.700 -0.510 0.000 2.649 14 S HA 0.465 4.946 4.470 0.018 0.000 0.274 14 S C -2.122 172.201 174.600 -0.462 0.000 1.176 14 S CA -0.488 57.526 58.200 -0.310 0.000 0.988 14 S CB 1.209 64.354 63.200 -0.091 0.000 1.071 14 S HN 0.742 nan 8.310 nan 0.000 0.478 15 E N 3.250 123.267 120.200 -0.305 0.000 2.234 15 E HA 0.571 4.932 4.350 0.018 0.000 0.266 15 E C -0.857 175.658 176.600 -0.142 0.000 0.877 15 E CA -0.614 55.652 56.400 -0.223 0.000 0.758 15 E CB 1.466 31.083 29.700 -0.139 0.000 1.170 15 E HN 0.573 nan 8.360 nan 0.000 0.415 19 T N -3.209 111.482 114.554 0.228 0.000 2.831 19 T HA 0.457 4.818 4.350 0.018 0.000 0.287 19 T C 0.133 174.907 174.700 0.123 0.000 1.070 19 T CA -0.717 61.479 62.100 0.159 0.000 1.010 19 T CB 1.986 70.947 68.868 0.153 0.000 1.264 19 T HN 0.653 nan 8.240 nan 0.000 0.532 20 E N 0.359 120.609 120.200 0.083 0.000 2.511 20 E HA 0.107 4.468 4.350 0.018 0.000 0.196 20 E C 0.968 177.599 176.600 0.051 0.000 1.066 20 E CA 0.160 56.592 56.400 0.054 0.000 0.871 20 E CB 0.141 29.863 29.700 0.038 0.000 0.863 20 E HN 0.663 nan 8.360 nan 0.000 0.520 21 S N 0.558 116.296 115.700 0.062 0.000 2.718 21 S HA 0.097 4.578 4.470 0.018 0.000 0.292 21 S C 0.970 175.605 174.600 0.059 0.000 1.125 21 S CA -0.833 57.398 58.200 0.050 0.000 1.013 21 S CB 1.017 64.245 63.200 0.045 0.000 1.192 21 S HN 0.128 nan 8.310 nan 0.000 0.535 22 E N -0.197 120.030 120.200 0.045 0.000 2.463 22 E HA 0.059 4.419 4.350 0.018 0.000 0.191 22 E C 0.128 176.761 176.600 0.054 0.000 1.083 22 E CA -0.040 56.395 56.400 0.058 0.000 0.872 22 E CB -0.110 29.604 29.700 0.024 0.000 0.966 22 E HN 0.460 nan 8.360 nan 0.000 0.491 23 R N 0.743 121.246 120.500 0.005 0.000 2.294 23 R HA 0.322 4.673 4.340 0.018 0.000 0.319 23 R C -0.879 175.298 176.300 -0.205 0.000 0.984 23 R CA -0.078 55.953 56.100 -0.115 0.000 0.861 23 R CB 1.428 31.644 30.300 -0.139 0.000 1.104 23 R HN -0.071 nan 8.270 nan 0.000 0.451 24 T N 3.296 117.665 114.554 -0.309 0.000 2.876 24 T HA 0.405 4.766 4.350 0.018 0.000 0.289 24 T C -1.308 173.037 174.700 -0.591 0.000 1.014 24 T CA -0.527 61.330 62.100 -0.404 0.000 0.986 24 T CB 0.891 69.525 68.868 -0.390 0.000 1.021 24 T HN 0.314 nan 8.240 nan 0.000 0.458 25 Y N 1.038 121.157 120.300 -0.302 0.000 2.409 25 Y HA 0.701 5.254 4.550 0.006 0.000 0.339 25 Y C -0.274 175.373 175.900 -0.422 0.000 1.033 25 Y CA -1.099 56.887 58.100 -0.190 0.000 1.094 25 Y CB 1.132 39.542 38.460 -0.084 0.000 1.210 25 Y HN 0.564 nan 8.280 nan 0.000 0.456 29 V N 1.962 121.972 119.914 0.160 0.000 2.417 29 V HA 0.514 4.645 4.120 0.018 0.000 0.291 29 V C 0.055 176.111 176.094 -0.063 0.000 1.024 29 V CA -0.358 61.974 62.300 0.054 0.000 0.861 29 V CB 1.550 33.437 31.823 0.106 0.000 0.985 29 V HN 0.484 nan 8.190 nan 0.000 0.436 30 K N 2.665 122.832 120.400 -0.387 0.000 2.395 30 K HA 0.598 4.928 4.320 0.018 0.000 0.247 30 K C -0.830 175.339 176.600 -0.718 0.000 0.973 30 K CA -0.796 55.149 56.287 -0.570 0.000 0.828 30 K CB 2.715 34.773 32.500 -0.736 0.000 1.272 30 K HN 0.692 nan 8.250 nan 0.000 0.439 31 E N 2.172 122.084 120.200 -0.481 0.000 2.151 31 E HA 0.082 4.442 4.350 0.018 0.000 0.275 31 E C -0.683 175.833 176.600 -0.141 0.000 0.936 31 E CA -0.718 55.397 56.400 -0.476 0.000 0.777 31 E CB 0.813 30.178 29.700 -0.559 0.000 1.108 31 E HN 0.575 nan 8.360 nan 0.000 0.401 32 N N 3.339 122.078 118.700 0.064 0.000 2.328 32 N HA 0.063 4.814 4.740 0.018 0.000 0.277 32 N C 0.597 176.126 175.510 0.031 0.000 1.286 32 N CA -0.097 53.063 53.050 0.184 0.000 0.949 32 N CB 0.480 39.125 38.487 0.264 0.000 1.136 32 N HN 0.335 nan 8.380 nan 0.000 0.550 33 R N -0.371 120.145 120.500 0.027 0.000 2.075 33 R HA 0.009 4.360 4.340 0.018 0.000 0.232 33 R C 1.836 178.126 176.300 -0.017 0.000 1.126 33 R CA 1.355 57.452 56.100 -0.004 0.000 0.963 33 R CB -0.619 29.677 30.300 -0.007 0.000 0.858 33 R HN 0.746 nan 8.270 nan 0.000 0.435 34 K N -0.338 120.053 120.400 -0.015 0.000 2.442 34 K HA -0.104 4.227 4.320 0.018 0.000 0.198 34 K C 0.476 177.063 176.600 -0.021 0.000 1.044 34 K CA 1.218 57.494 56.287 -0.019 0.000 0.948 34 K CB 0.006 32.492 32.500 -0.024 0.000 0.762 34 K HN 0.388 nan 8.250 nan 0.000 0.472 35 G N 0.943 109.718 108.800 -0.042 0.000 2.176 35 G HA2 -0.173 3.798 3.960 0.018 0.000 0.232 35 G HA3 -0.173 3.798 3.960 0.018 0.000 0.232 35 G C -0.596 174.233 174.900 -0.118 0.000 0.986 35 G CA 0.132 45.181 45.100 -0.086 0.000 0.643 35 G HN 0.408 nan 8.290 nan 0.000 0.522 36 D N 0.001 120.380 120.400 -0.035 0.000 2.341 36 D HA 0.478 5.129 4.640 0.018 0.000 0.245 36 D C 0.252 176.565 176.300 0.021 0.000 1.106 36 D CA 0.214 54.248 54.000 0.057 0.000 0.905 36 D CB 0.582 41.447 40.800 0.108 0.000 1.202 36 D HN 0.261 nan 8.370 nan 0.000 0.426 37 Y N 0.639 121.003 120.300 0.107 0.000 2.320 37 Y HA 0.379 4.939 4.550 0.018 0.000 0.324 37 Y C 0.282 176.294 175.900 0.187 0.000 1.190 37 Y CA -0.753 57.373 58.100 0.044 0.000 1.215 37 Y CB 0.883 39.340 38.460 -0.006 0.000 1.221 37 Y HN 0.218 nan 8.280 nan 0.000 0.486 38 F N 0.898 120.993 119.950 0.242 0.000 2.599 38 F HA 0.674 5.211 4.527 0.017 0.000 0.311 38 F C -1.960 173.928 175.800 0.147 0.000 1.076 38 F CA -1.625 56.489 58.000 0.190 0.000 0.937 38 F CB 0.803 39.925 39.000 0.203 0.000 1.282 38 F HN 0.257 nan 8.300 nan 0.000 0.460 39 L N 3.041 124.415 121.223 0.252 0.000 2.307 39 L HA 0.571 4.921 4.340 0.018 0.000 0.282 39 L C -1.117 175.811 176.870 0.097 0.000 1.051 39 L CA -0.160 54.737 54.840 0.094 0.000 0.804 39 L CB 1.170 43.211 42.059 -0.029 0.000 1.197 39 L HN 0.837 nan 8.230 nan 0.000 0.431 40 N N 4.662 123.365 118.700 0.004 0.000 2.448 40 N HA 0.481 5.232 4.740 0.018 0.000 0.279 40 N C -1.580 173.840 175.510 -0.151 0.000 1.025 40 N CA -0.346 52.551 53.050 -0.254 0.000 0.898 40 N CB 0.970 39.278 38.487 -0.298 0.000 1.303 40 N HN 0.554 nan 8.380 nan 0.000 0.495 41 I N 2.720 123.190 120.570 -0.166 0.000 2.354 41 I HA 0.447 4.628 4.170 0.018 0.000 0.292 41 I C -0.506 175.611 176.117 -0.000 0.000 0.989 41 I CA -1.050 60.246 61.300 -0.006 0.000 1.188 41 I CB 1.698 39.732 38.000 0.056 0.000 1.342 41 I HN 0.118 nan 8.210 nan 0.000 0.457 42 V N 5.455 125.444 119.914 0.125 0.000 2.588 42 V HA 0.350 4.481 4.120 0.018 0.000 0.304 42 V C -0.281 175.976 176.094 0.272 0.000 1.042 42 V CA -0.684 61.706 62.300 0.149 0.000 0.877 42 V CB 1.986 33.853 31.823 0.074 0.000 0.996 42 V HN 0.742 nan 8.190 nan 0.000 0.425 43 E N 2.521 122.853 120.200 0.220 0.000 2.151 43 E HA 0.542 4.902 4.350 0.018 0.000 0.275 43 E C -0.999 175.673 176.600 0.120 0.000 0.936 43 E CA -0.218 56.237 56.400 0.092 0.000 0.777 43 E CB 1.584 31.363 29.700 0.131 0.000 1.108 43 E HN 0.652 nan 8.360 nan 0.000 0.401 44 S N 4.555 120.286 115.700 0.051 0.000 2.596 44 S HA 0.335 4.815 4.470 0.018 0.000 0.318 44 S C -1.021 173.674 174.600 0.159 0.000 1.097 44 S CA -0.779 57.513 58.200 0.152 0.000 1.080 44 S CB 0.716 64.045 63.200 0.215 0.000 0.991 44 S HN 0.506 nan 8.310 nan 0.000 0.471 45 K N 3.762 124.291 120.400 0.215 0.000 2.323 45 K HA 0.376 4.706 4.320 0.018 0.000 0.259 45 K C -0.256 176.423 176.600 0.131 0.000 0.947 45 K CA -0.789 55.591 56.287 0.155 0.000 0.819 45 K CB 1.028 33.586 32.500 0.098 0.000 1.109 45 K HN 0.673 nan 8.250 nan 0.000 0.429 46 R N 2.297 122.811 120.500 0.024 0.000 2.389 46 R HA 0.084 4.434 4.340 0.018 0.000 0.295 46 R C -0.247 175.906 176.300 -0.246 0.000 1.075 46 R CA -0.047 55.819 56.100 -0.390 0.000 1.005 46 R CB 0.727 30.826 30.300 -0.334 0.000 0.987 46 R HN 0.783 nan 8.270 nan 0.000 0.452 47 S N 3.866 119.384 115.700 -0.304 0.000 2.672 47 S HA 0.320 4.800 4.470 0.018 0.000 0.276 47 S C -1.844 172.660 174.600 -0.161 0.000 1.207 47 S CA -1.322 56.778 58.200 -0.168 0.000 1.002 47 S CB 1.661 64.783 63.200 -0.129 0.000 0.998 47 S HN 0.497 nan 8.310 nan 0.000 0.542 48 P HA -0.085 nan 4.420 nan 0.000 0.219 48 P C 1.478 178.730 177.300 -0.081 0.000 1.146 48 P CA 1.436 64.490 63.100 -0.077 0.000 0.808 48 P CB -0.174 31.497 31.700 -0.048 0.000 0.779 49 S N -2.000 113.648 115.700 -0.087 0.000 2.555 49 S HA 0.141 4.621 4.470 0.018 0.000 0.230 49 S C 1.738 176.280 174.600 -0.097 0.000 0.978 49 S CA 0.747 58.903 58.200 -0.074 0.000 0.934 49 S CB -1.242 61.923 63.200 -0.058 0.000 0.766 49 S HN 0.293 nan 8.310 nan 0.000 0.533 50 G N 0.410 109.109 108.800 -0.169 0.000 2.175 50 G HA2 -0.213 3.757 3.960 0.018 0.000 0.244 50 G HA3 -0.213 3.757 3.960 0.018 0.000 0.244 50 G C -0.261 174.445 174.900 -0.323 0.000 0.982 50 G CA 0.100 45.065 45.100 -0.225 0.000 0.641 50 G HN 0.561 nan 8.290 nan 0.000 0.527 51 D N -0.397 119.847 120.400 -0.260 0.000 2.358 51 D HA 0.624 5.274 4.640 0.018 0.000 0.244 51 D C 0.165 176.211 176.300 -0.424 0.000 1.163 51 D CA 0.308 54.198 54.000 -0.184 0.000 0.945 51 D CB 0.303 41.060 40.800 -0.072 0.000 1.152 51 D HN 0.084 nan 8.370 nan 0.000 0.451 52 F N -0.068 119.882 119.950 0.000 0.000 2.507 52 F HA 0.250 4.785 4.527 0.014 0.000 0.325 52 F C 0.302 176.089 175.800 -0.023 0.000 1.116 52 F CA -0.975 57.024 58.000 -0.001 0.000 0.930 52 F CB 1.486 40.489 39.000 0.005 0.000 1.146 52 F HN 0.168 nan 8.300 nan 0.000 0.447 53 E N 3.478 123.759 120.200 0.135 0.000 2.175 53 E HA 0.597 4.957 4.350 0.018 0.000 0.278 53 E C -0.877 175.705 176.600 -0.031 0.000 0.969 53 E CA -1.061 55.352 56.400 0.021 0.000 0.796 53 E CB 1.693 31.410 29.700 0.028 0.000 1.104 53 E HN 0.717 nan 8.360 nan 0.000 0.395 54 R N 2.719 123.091 120.500 -0.213 0.000 2.670 54 R HA 0.477 4.828 4.340 0.018 0.000 0.289 54 R C -1.033 174.993 176.300 -0.456 0.000 0.965 54 R CA -0.882 55.102 56.100 -0.193 0.000 0.899 54 R CB 1.498 31.749 30.300 -0.082 0.000 1.173 54 R HN 0.640 nan 8.270 nan 0.000 0.456 55 H N 0.781 119.870 119.070 0.032 0.000 2.689 55 H HA 0.360 4.927 4.556 0.019 0.000 0.346 55 H C -1.184 174.155 175.328 0.018 0.000 1.037 55 H CA -0.743 55.326 56.048 0.035 0.000 1.234 55 H CB 2.350 32.142 29.762 0.050 0.000 1.572 55 H HN 0.649 nan 8.280 nan 0.000 0.524 56 S N 4.024 119.770 115.700 0.077 0.000 2.557 56 S HA 0.591 5.072 4.470 0.018 0.000 0.291 56 S C -0.700 173.859 174.600 -0.069 0.000 1.116 56 S CA -0.575 57.599 58.200 -0.042 0.000 0.992 56 S CB 0.649 63.808 63.200 -0.068 0.000 1.028 56 S HN 0.504 nan 8.310 nan 0.000 0.484 57 I N 4.196 124.652 120.570 -0.190 0.000 2.569 57 I HA 0.534 4.715 4.170 0.018 0.000 0.296 57 I C -1.311 174.570 176.117 -0.394 0.000 1.028 57 I CA -0.733 60.481 61.300 -0.144 0.000 1.082 57 I CB 1.820 39.809 38.000 -0.019 0.000 1.264 57 I HN 0.548 nan 8.210 nan 0.000 0.429 58 F N 4.726 124.591 119.950 -0.142 0.000 2.508 58 F HA 0.647 5.187 4.527 0.022 0.000 0.325 58 F C -0.345 175.235 175.800 -0.368 0.000 1.090 58 F CA -0.815 57.055 58.000 -0.216 0.000 0.945 58 F CB 2.063 40.876 39.000 -0.312 0.000 1.156 58 F HN -0.076 nan 8.300 nan 0.000 0.463 59 V N 3.014 122.822 119.914 -0.177 0.000 2.525 59 V HA 0.317 4.448 4.120 0.018 0.000 0.299 59 V C -0.935 175.118 176.094 -0.068 0.000 1.034 59 V CA -1.170 60.942 62.300 -0.313 0.000 0.863 59 V CB 1.218 32.652 31.823 -0.648 0.000 0.999 59 V HN 0.465 nan 8.190 nan 0.000 0.423 60 Y N 2.557 122.885 120.300 0.048 0.000 2.397 60 Y HA 0.115 4.677 4.550 0.019 0.000 0.335 60 Y C 1.863 177.826 175.900 0.105 0.000 1.213 60 Y CA -0.286 57.877 58.100 0.104 0.000 1.391 60 Y CB 0.566 39.054 38.460 0.048 0.000 1.293 60 Y HN 0.878 nan 8.280 nan 0.000 0.557 61 E N 0.632 121.025 120.200 0.323 0.000 2.171 61 E HA -0.297 4.064 4.350 0.018 0.000 0.197 61 E C 1.326 178.020 176.600 0.157 0.000 0.997 61 E CA 1.718 58.243 56.400 0.210 0.000 0.810 61 E CB -0.352 29.478 29.700 0.216 0.000 0.738 61 E HN 0.862 nan 8.360 nan 0.000 0.467 62 E N 1.597 121.891 120.200 0.158 0.000 2.333 62 E HA -0.145 4.216 4.350 0.018 0.000 0.198 62 E C 0.080 176.751 176.600 0.119 0.000 1.007 62 E CA 0.749 57.216 56.400 0.111 0.000 0.845 62 E CB -0.247 29.496 29.700 0.072 0.000 0.766 62 E HN 0.413 nan 8.360 nan 0.000 0.507 66 E N 0.549 120.812 120.200 0.104 0.000 2.106 66 E HA -0.039 4.321 4.350 0.018 0.000 0.192 66 E C 1.617 178.283 176.600 0.110 0.000 0.984 66 E CA 0.853 57.308 56.400 0.091 0.000 0.806 66 E CB 0.014 29.770 29.700 0.094 0.000 0.750 66 E HN 0.226 nan 8.360 nan 0.000 0.458 67 F N 1.904 121.870 119.950 0.027 0.000 2.102 67 F HA -0.150 4.387 4.527 0.017 0.000 0.298 67 F C 2.239 178.045 175.800 0.010 0.000 1.105 67 F CA 1.964 59.978 58.000 0.022 0.000 1.239 67 F CB -0.147 38.872 39.000 0.032 0.000 0.991 67 F HN 0.025 nan 8.300 nan 0.000 0.474 68 E N -0.634 119.638 120.200 0.121 0.000 2.077 68 E HA -0.248 4.113 4.350 0.018 0.000 0.193 68 E C 2.370 178.925 176.600 -0.075 0.000 0.989 68 E CA 1.364 57.771 56.400 0.011 0.000 0.800 68 E CB -0.394 29.351 29.700 0.076 0.000 0.746 68 E HN 0.412 nan 8.360 nan 0.000 0.452 69 S N 0.332 116.008 115.700 -0.040 0.000 2.368 69 S HA -0.152 4.329 4.470 0.018 0.000 0.225 69 S C 1.831 176.377 174.600 -0.090 0.000 1.030 69 S CA 1.372 59.543 58.200 -0.049 0.000 0.999 69 S CB -0.330 62.859 63.200 -0.019 0.000 0.844 69 S HN 0.316 nan 8.310 nan 0.000 0.459 70 N N 1.108 119.732 118.700 -0.126 0.000 2.188 70 N HA 0.001 4.752 4.740 0.018 0.000 0.184 70 N C 1.838 177.217 175.510 -0.218 0.000 1.018 70 N CA 1.064 54.020 53.050 -0.157 0.000 0.858 70 N CB -0.468 37.926 38.487 -0.155 0.000 0.989 70 N HN 0.401 nan 8.380 nan 0.000 0.426 71 L N 0.927 121.946 121.223 -0.340 0.000 2.046 71 L HA -0.106 4.245 4.340 0.018 0.000 0.208 71 L C 2.257 179.022 176.870 -0.175 0.000 1.077 71 L CA 0.774 55.425 54.840 -0.316 0.000 0.747 71 L CB -0.251 41.553 42.059 -0.425 0.000 0.896 71 L HN 0.140 nan 8.230 nan 0.000 0.432 72 L N -0.552 120.589 121.223 -0.137 0.000 2.083 72 L HA -0.268 4.083 4.340 0.018 0.000 0.209 72 L C 2.580 179.405 176.870 -0.075 0.000 1.083 72 L CA 1.387 56.175 54.840 -0.088 0.000 0.752 72 L CB -0.374 41.646 42.059 -0.065 0.000 0.899 72 L HN 0.212 nan 8.230 nan 0.000 0.433 73 K N -0.271 120.082 120.400 -0.078 0.000 2.025 73 K HA -0.131 4.199 4.320 0.018 0.000 0.207 73 K C 2.239 178.802 176.600 -0.061 0.000 1.049 73 K CA 1.342 57.592 56.287 -0.061 0.000 0.933 73 K CB -0.236 32.230 32.500 -0.057 0.000 0.714 73 K HN 0.282 nan 8.250 nan 0.000 0.438 74 A N 1.342 124.116 122.820 -0.078 0.000 1.873 74 A HA -0.134 4.197 4.320 0.018 0.000 0.215 74 A C 2.113 179.660 177.584 -0.062 0.000 1.186 74 A CA 1.257 53.252 52.037 -0.069 0.000 0.616 74 A CB -0.583 18.366 19.000 -0.085 0.000 0.823 74 A HN 0.176 nan 8.150 nan 0.000 0.442 75 I N -0.102 120.424 120.570 -0.072 0.000 2.286 75 I HA -0.300 3.881 4.170 0.018 0.000 0.248 75 I C 2.940 179.028 176.117 -0.048 0.000 1.115 75 I CA 1.002 62.265 61.300 -0.062 0.000 1.392 75 I CB -0.280 37.678 38.000 -0.070 0.000 1.065 75 I HN 0.365 nan 8.210 nan 0.000 0.418 76 A N 0.381 123.173 122.820 -0.046 0.000 1.940 76 A HA -0.169 4.161 4.320 0.018 0.000 0.219 76 A C 2.434 180.000 177.584 -0.030 0.000 1.176 76 A CA 1.795 53.811 52.037 -0.036 0.000 0.631 76 A CB -0.976 18.003 19.000 -0.034 0.000 0.814 76 A HN 0.250 nan 8.150 nan 0.000 0.446 77 V N 0.295 120.190 119.914 -0.032 0.000 2.282 77 V HA -0.317 3.814 4.120 0.018 0.000 0.249 77 V C 2.425 178.505 176.094 -0.023 0.000 1.057 77 V CA 2.257 64.541 62.300 -0.026 0.000 1.032 77 V CB -0.701 31.106 31.823 -0.027 0.000 0.645 77 V HN 0.599 nan 8.190 nan 0.000 0.447 78 I N -0.609 119.945 120.570 -0.027 0.000 2.202 78 I HA -0.228 3.953 4.170 0.018 0.000 0.242 78 I C 2.544 178.648 176.117 -0.021 0.000 1.091 78 I CA 1.571 62.857 61.300 -0.024 0.000 1.368 78 I CB -0.474 37.510 38.000 -0.028 0.000 1.058 78 I HN 0.245 nan 8.210 nan 0.000 0.410 79 K N 0.471 120.857 120.400 -0.024 0.000 2.063 79 K HA -0.274 4.057 4.320 0.018 0.000 0.208 79 K C 2.174 178.764 176.600 -0.017 0.000 1.048 79 K CA 1.554 57.829 56.287 -0.021 0.000 0.928 79 K CB -0.249 32.237 32.500 -0.023 0.000 0.713 79 K HN 0.346 nan 8.250 nan 0.000 0.442 80 Q N 1.266 121.056 119.800 -0.017 0.000 2.050 80 Q HA -0.214 4.136 4.340 0.018 0.000 0.202 80 Q C 2.250 178.243 176.000 -0.012 0.000 0.980 80 Q CA 1.499 57.294 55.803 -0.014 0.000 0.840 80 Q CB 0.071 28.800 28.738 -0.015 0.000 0.898 80 Q HN 0.062 nan 8.270 nan 0.000 0.424 81 K N 0.141 120.534 120.400 -0.013 0.000 2.002 81 K HA -0.131 4.200 4.320 0.018 0.000 0.209 81 K C 1.968 178.562 176.600 -0.009 0.000 1.048 81 K CA 1.534 57.815 56.287 -0.010 0.000 0.930 81 K CB -0.436 32.057 32.500 -0.011 0.000 0.714 81 K HN 0.210 nan 8.250 nan 0.000 0.438 82 V N 1.836 121.745 119.914 -0.010 0.000 2.332 82 V HA -0.231 3.900 4.120 0.018 0.000 0.248 82 V C 2.393 178.483 176.094 -0.007 0.000 1.055 82 V CA 2.302 64.597 62.300 -0.008 0.000 1.038 82 V CB -0.634 31.184 31.823 -0.009 0.000 0.651 82 V HN 0.569 nan 8.190 nan 0.000 0.450 83 S N -2.240 113.455 115.700 -0.008 0.000 2.561 83 S HA -0.011 4.470 4.470 0.018 0.000 0.225 83 S C 1.058 175.655 174.600 -0.007 0.000 0.977 83 S CA 0.627 58.823 58.200 -0.007 0.000 0.926 83 S CB -0.243 62.953 63.200 -0.008 0.000 0.769 83 S HN 0.518 nan 8.310 nan 0.000 0.533 84 T N 0.000 114.550 114.554 -0.007 0.000 0.000 84 T HA 0.000 4.361 4.350 0.018 0.000 0.000 84 T CA 0.000 62.096 62.100 -0.006 0.000 0.000 84 T CB 0.000 68.864 68.868 -0.007 0.000 0.000 84 T HN 0.000 nan 8.240 nan 0.000 0.000