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 1mgq_1_F DATA FIRST_RESID 12 DATA SEQUENCE QRPLDALGNS LNSPVIIKLK GDREFRGVLK SFDLHMNLVL NDAEELEDGE DATA SEQUENCE VTRRLGTVLI RGDNIVYISP 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.000 12 Q C 0.000 176.004 176.000 0.007 0.000 0.000 12 Q CA 0.000 55.806 55.803 0.004 0.000 0.000 12 Q CB 0.000 28.741 28.738 0.005 0.000 0.000 13 R N -0.446 120.058 120.500 0.008 0.000 2.810 13 R HA 0.543 4.883 4.340 0.001 0.000 0.280 13 R C -2.622 173.683 176.300 0.008 0.000 1.517 13 R CA -1.068 55.039 56.100 0.012 0.000 1.063 13 R CB 1.119 31.430 30.300 0.019 0.000 1.275 13 R HN -0.283 nan 8.270 nan 0.000 0.464 14 P HA -0.030 nan 4.420 nan 0.000 0.223 14 P C 0.885 178.172 177.300 -0.022 0.000 1.151 14 P CA 0.410 63.504 63.100 -0.009 0.000 0.787 14 P CB 0.291 31.986 31.700 -0.008 0.000 0.788 15 L N -0.338 120.886 121.223 0.002 0.000 2.353 15 L HA -0.146 4.195 4.340 0.001 0.000 0.220 15 L C 1.988 178.865 176.870 0.012 0.000 1.133 15 L CA 1.566 56.412 54.840 0.010 0.000 0.798 15 L CB -1.347 40.777 42.059 0.109 0.000 0.922 15 L HN 0.003 nan 8.230 nan 0.000 0.445 16 D N -0.023 120.393 120.400 0.026 0.000 2.269 16 D HA -0.097 4.544 4.640 0.001 0.000 0.208 16 D C 2.172 178.464 176.300 -0.013 0.000 0.963 16 D CA 1.012 55.035 54.000 0.038 0.000 0.864 16 D CB 0.338 41.158 40.800 0.033 0.000 0.936 16 D HN 0.271 nan 8.370 nan 0.000 0.505 17 A N 0.371 123.159 122.820 -0.054 0.000 1.972 17 A HA -0.110 4.211 4.320 0.001 0.000 0.219 17 A C 2.472 179.972 177.584 -0.140 0.000 1.169 17 A CA 0.828 52.820 52.037 -0.075 0.000 0.635 17 A CB -0.575 18.383 19.000 -0.070 0.000 0.810 17 A HN 0.350 nan 8.150 nan 0.000 0.446 18 L N -1.096 119.954 121.223 -0.289 0.000 2.072 18 L HA -0.061 4.279 4.340 0.001 0.000 0.205 18 L C 2.863 179.559 176.870 -0.291 0.000 1.079 18 L CA 0.982 55.484 54.840 -0.564 0.000 0.752 18 L CB -0.915 40.232 42.059 -1.521 0.000 0.906 18 L HN 0.481 nan 8.230 nan 0.000 0.436 19 G N 0.193 108.987 108.800 -0.010 0.000 2.440 19 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 19 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 19 G C 1.312 176.278 174.900 0.110 0.000 1.154 19 G CA 0.762 46.014 45.100 0.252 0.000 0.767 19 G HN 0.322 nan 8.290 nan 0.000 0.552 20 N N 0.673 119.397 118.700 0.039 0.000 2.364 20 N HA -0.034 4.706 4.740 0.001 0.000 0.183 20 N C 1.888 177.408 175.510 0.017 0.000 1.022 20 N CA 0.969 54.032 53.050 0.023 0.000 0.883 20 N CB -0.012 38.478 38.487 0.004 0.000 0.965 20 N HN 0.225 nan 8.380 nan 0.000 0.438 21 S N -0.104 115.597 115.700 0.003 0.000 2.540 21 S HA 0.263 4.734 4.470 0.001 0.000 0.218 21 S C 0.539 175.157 174.600 0.030 0.000 0.977 21 S CA -0.394 57.807 58.200 0.002 0.000 0.918 21 S CB 0.484 63.667 63.200 -0.028 0.000 0.806 21 S HN 0.171 nan 8.310 nan 0.000 0.496 22 L N 2.861 124.126 121.223 0.069 0.000 2.525 22 L HA 0.059 4.399 4.340 0.001 0.000 0.278 22 L C 0.445 177.350 176.870 0.058 0.000 1.218 22 L CA -0.011 54.885 54.840 0.094 0.000 0.878 22 L CB -0.085 42.051 42.059 0.129 0.000 1.127 22 L HN 0.246 nan 8.230 nan 0.000 0.492 23 N N -0.196 118.535 118.700 0.052 0.000 2.850 23 N HA -0.172 4.568 4.740 0.001 0.000 0.249 23 N C -0.296 175.232 175.510 0.030 0.000 1.060 23 N CA 1.210 54.283 53.050 0.037 0.000 0.825 23 N CB -1.160 37.347 38.487 0.033 0.000 1.132 23 N HN 0.791 nan 8.380 nan 0.000 0.564 24 S N -1.691 114.027 115.700 0.030 0.000 2.632 24 S HA 0.825 5.295 4.470 0.001 0.000 0.289 24 S C -3.129 171.486 174.600 0.025 0.000 1.115 24 S CA -1.404 56.810 58.200 0.024 0.000 0.889 24 S CB 3.452 66.664 63.200 0.019 0.000 1.116 24 S HN -0.164 nan 8.310 nan 0.000 0.486 25 P HA 0.373 nan 4.420 nan 0.000 0.271 25 P C -0.510 176.807 177.300 0.028 0.000 1.216 25 P CA -0.347 62.770 63.100 0.028 0.000 0.771 25 P CB 0.808 32.524 31.700 0.027 0.000 0.864 26 V N 1.033 120.968 119.914 0.035 0.000 3.141 26 V HA 0.636 4.757 4.120 0.001 0.000 0.312 26 V C -0.723 175.405 176.094 0.057 0.000 1.157 26 V CA -1.119 61.204 62.300 0.037 0.000 1.041 26 V CB 2.172 34.009 31.823 0.023 0.000 1.071 26 V HN 0.242 nan 8.190 nan 0.000 0.441 27 I N 2.499 123.111 120.570 0.071 0.000 2.406 27 I HA 0.518 4.689 4.170 0.001 0.000 0.290 27 I C -1.124 175.043 176.117 0.084 0.000 0.999 27 I CA -0.598 60.755 61.300 0.089 0.000 1.124 27 I CB 1.924 39.992 38.000 0.114 0.000 1.289 27 I HN 0.416 nan 8.210 nan 0.000 0.441 28 I N 5.611 126.219 120.570 0.063 0.000 2.389 28 I HA 0.346 4.517 4.170 0.001 0.000 0.288 28 I C -0.156 175.911 176.117 -0.083 0.000 0.999 28 I CA -0.923 60.380 61.300 0.005 0.000 1.129 28 I CB 1.378 39.403 38.000 0.042 0.000 1.288 28 I HN 0.450 nan 8.210 nan 0.000 0.444 29 K N 7.079 127.271 120.400 -0.346 0.000 2.213 29 K HA 0.677 4.998 4.320 0.001 0.000 0.270 29 K C -1.036 175.389 176.600 -0.293 0.000 1.002 29 K CA -0.212 55.787 56.287 -0.480 0.000 0.868 29 K CB 0.898 32.647 32.500 -1.251 0.000 1.093 29 K HN 0.534 nan 8.250 nan 0.000 0.454 30 L N 2.783 123.925 121.223 -0.135 0.000 2.331 30 L HA 0.511 4.852 4.340 0.001 0.000 0.268 30 L C 0.318 177.152 176.870 -0.059 0.000 1.015 30 L CA -1.376 53.426 54.840 -0.062 0.000 0.807 30 L CB 1.200 43.273 42.059 0.023 0.000 1.293 30 L HN 0.526 nan 8.230 nan 0.000 0.451 31 K N 0.214 120.596 120.400 -0.029 0.000 2.380 31 K HA 0.228 4.548 4.320 0.001 0.000 0.267 31 K C 0.829 177.423 176.600 -0.010 0.000 0.990 31 K CA 0.876 57.153 56.287 -0.017 0.000 0.946 31 K CB 0.260 32.757 32.500 -0.005 0.000 0.937 31 K HN 0.873 nan 8.250 nan 0.000 0.491 32 G N 2.167 110.962 108.800 -0.008 0.000 2.153 32 G HA2 -0.297 3.664 3.960 0.001 0.000 0.252 32 G HA3 -0.297 3.664 3.960 0.001 0.000 0.252 32 G C -0.010 174.882 174.900 -0.013 0.000 0.994 32 G CA 0.345 45.442 45.100 -0.006 0.000 0.698 32 G HN 0.909 nan 8.290 nan 0.000 0.521 33 D N -2.067 118.320 120.400 -0.022 0.000 2.911 33 D HA -0.151 4.489 4.640 0.001 0.000 0.199 33 D C 1.022 177.295 176.300 -0.045 0.000 1.041 33 D CA 1.624 55.606 54.000 -0.030 0.000 1.013 33 D CB -0.782 40.007 40.800 -0.019 0.000 1.093 33 D HN 0.818 nan 8.370 nan 0.000 0.431 34 R N 0.785 121.261 120.500 -0.040 0.000 2.694 34 R HA 0.319 4.659 4.340 0.001 0.000 0.268 34 R C 0.528 176.787 176.300 -0.068 0.000 1.061 34 R CA 0.462 56.528 56.100 -0.057 0.000 1.133 34 R CB 0.790 31.086 30.300 -0.007 0.000 1.020 34 R HN 0.220 nan 8.270 nan 0.000 0.475 35 E N 2.192 122.310 120.200 -0.137 0.000 2.321 35 E HA 0.267 4.618 4.350 0.001 0.000 0.278 35 E C -1.642 174.845 176.600 -0.188 0.000 0.902 35 E CA -0.537 55.805 56.400 -0.097 0.000 0.758 35 E CB 1.038 30.685 29.700 -0.088 0.000 1.213 35 E HN 0.300 nan 8.360 nan 0.000 0.426 36 F N 2.086 122.009 119.950 -0.046 0.000 2.522 36 F HA 0.588 5.116 4.527 0.001 0.000 0.324 36 F C 0.219 176.010 175.800 -0.015 0.000 1.077 36 F CA -0.696 57.289 58.000 -0.025 0.000 0.944 36 F CB 2.013 40.999 39.000 -0.022 0.000 1.175 36 F HN 0.276 nan 8.300 nan 0.000 0.468 37 R N 1.435 122.042 120.500 0.177 0.000 2.561 37 R HA 0.815 5.156 4.340 0.001 0.000 0.297 37 R C -0.466 175.911 176.300 0.128 0.000 0.969 37 R CA -1.019 55.150 56.100 0.115 0.000 0.879 37 R CB 2.088 32.423 30.300 0.058 0.000 1.178 37 R HN 0.889 nan 8.270 nan 0.000 0.445 38 G N 0.602 109.459 108.800 0.095 0.000 2.428 38 G HA2 0.292 4.252 3.960 0.001 0.000 0.304 38 G HA3 0.292 4.252 3.960 0.001 0.000 0.304 38 G C -1.672 173.259 174.900 0.052 0.000 1.303 38 G CA -0.633 44.513 45.100 0.076 0.000 0.825 38 G HN 0.279 nan 8.290 nan 0.000 0.484 39 V N 0.841 120.780 119.914 0.042 0.000 2.432 39 V HA 0.446 4.567 4.120 0.001 0.000 0.275 39 V C 0.261 176.376 176.094 0.035 0.000 1.043 39 V CA -0.558 61.763 62.300 0.035 0.000 0.925 39 V CB 1.194 33.036 31.823 0.031 0.000 0.985 39 V HN 0.699 nan 8.190 nan 0.000 0.466 40 L N 6.603 127.849 121.223 0.038 0.000 2.418 40 L HA 0.327 4.668 4.340 0.001 0.000 0.274 40 L C 0.982 177.892 176.870 0.068 0.000 1.135 40 L CA 0.792 55.662 54.840 0.051 0.000 0.870 40 L CB 0.388 42.474 42.059 0.045 0.000 1.154 40 L HN 0.485 nan 8.230 nan 0.000 0.462 41 K N 2.004 122.446 120.400 0.070 0.000 2.387 41 K HA 0.346 4.666 4.320 0.001 0.000 0.197 41 K C -0.005 176.638 176.600 0.072 0.000 1.127 41 K CA 0.275 56.597 56.287 0.059 0.000 0.950 41 K CB 0.525 33.045 32.500 0.033 0.000 1.017 41 K HN 0.593 nan 8.250 nan 0.000 0.519 42 S N -0.380 115.383 115.700 0.105 0.000 2.552 42 S HA 0.626 5.097 4.470 0.001 0.000 0.272 42 S C -1.921 172.793 174.600 0.191 0.000 1.150 42 S CA -0.848 57.401 58.200 0.080 0.000 0.849 42 S CB 0.635 63.838 63.200 0.006 0.000 1.113 42 S HN 0.125 nan 8.310 nan 0.000 0.458 43 F N 1.183 121.129 119.950 -0.006 0.000 2.693 43 F HA 0.828 5.356 4.527 0.001 0.000 0.309 43 F C -1.170 174.626 175.800 -0.006 0.000 1.129 43 F CA -0.921 57.077 58.000 -0.004 0.000 0.948 43 F CB 0.719 39.717 39.000 -0.004 0.000 1.315 43 F HN 0.554 nan 8.300 nan 0.000 0.447 44 D N 1.523 121.971 120.400 0.079 0.000 2.687 44 D HA 0.309 4.950 4.640 0.001 0.000 0.264 44 D C 0.995 177.334 176.300 0.064 0.000 1.091 44 D CA -0.553 53.421 54.000 -0.043 0.000 1.123 44 D CB 0.737 41.530 40.800 -0.012 0.000 1.407 44 D HN 0.923 nan 8.370 nan 0.000 0.591 45 L N -1.821 119.335 121.223 -0.112 0.000 2.353 45 L HA -0.037 4.303 4.340 0.001 0.000 0.220 45 L C 0.928 177.699 176.870 -0.165 0.000 1.133 45 L CA 1.164 55.917 54.840 -0.144 0.000 0.798 45 L CB -0.724 41.183 42.059 -0.254 0.000 0.922 45 L HN 0.320 nan 8.230 nan 0.000 0.445 46 H N 0.537 119.648 119.070 0.069 0.000 2.548 46 H HA 0.209 4.765 4.556 0.001 0.000 0.265 46 H C 1.172 176.535 175.328 0.059 0.000 0.969 46 H CA 0.680 56.758 56.048 0.050 0.000 1.155 46 H CB 0.307 30.088 29.762 0.031 0.000 1.394 46 H HN 0.427 nan 8.280 nan 0.000 0.570 47 M N -0.125 119.582 119.600 0.178 0.000 2.939 47 M HA -0.197 4.284 4.480 0.001 0.000 0.202 47 M C -0.595 175.781 176.300 0.127 0.000 0.592 47 M CA 0.155 55.541 55.300 0.144 0.000 0.749 47 M CB -1.272 31.373 32.600 0.076 0.000 2.692 47 M HN 0.161 nan 8.290 nan 0.000 0.382 48 N N 2.339 121.129 118.700 0.150 0.000 2.458 48 N HA 0.566 5.307 4.740 0.001 0.000 0.258 48 N C -0.368 175.208 175.510 0.111 0.000 1.219 48 N CA 0.398 53.507 53.050 0.097 0.000 0.902 48 N CB 0.644 39.187 38.487 0.093 0.000 1.076 48 N HN 0.418 nan 8.380 nan 0.000 0.455 49 L N -1.600 119.660 121.223 0.062 0.000 2.540 49 L HA 0.680 5.020 4.340 0.001 0.000 0.256 49 L C -0.933 175.947 176.870 0.016 0.000 1.001 49 L CA -1.091 53.797 54.840 0.081 0.000 0.843 49 L CB 1.232 43.347 42.059 0.094 0.000 1.436 49 L HN 0.068 nan 8.230 nan 0.000 0.410 50 V N 2.335 122.267 119.914 0.030 0.000 2.459 50 V HA 0.640 4.761 4.120 0.001 0.000 0.295 50 V C -0.161 175.932 176.094 -0.002 0.000 1.029 50 V CA -0.340 61.957 62.300 -0.005 0.000 0.874 50 V CB 1.577 33.403 31.823 0.004 0.000 0.985 50 V HN 0.677 nan 8.190 nan 0.000 0.438 51 L N 4.070 125.274 121.223 -0.031 0.000 2.342 51 L HA 0.673 5.013 4.340 0.001 0.000 0.271 51 L C -0.373 176.498 176.870 0.003 0.000 1.008 51 L CA -0.781 54.055 54.840 -0.007 0.000 0.818 51 L CB 2.004 44.056 42.059 -0.011 0.000 1.296 51 L HN 0.489 nan 8.230 nan 0.000 0.427 52 N N 0.284 118.996 118.700 0.020 0.000 2.477 52 N HA 0.232 4.973 4.740 0.001 0.000 0.284 52 N C -0.621 174.911 175.510 0.038 0.000 1.182 52 N CA -0.475 52.590 53.050 0.024 0.000 0.949 52 N CB 0.873 39.373 38.487 0.022 0.000 1.204 52 N HN 0.542 nan 8.380 nan 0.000 0.526 53 D N -1.094 119.329 120.400 0.038 0.000 2.701 53 D HA -0.187 4.453 4.640 0.001 0.000 0.235 53 D C -0.557 175.783 176.300 0.067 0.000 1.155 53 D CA 0.576 54.603 54.000 0.045 0.000 0.649 53 D CB -1.166 39.656 40.800 0.036 0.000 1.050 53 D HN 0.584 nan 8.370 nan 0.000 0.425 54 A N 0.664 123.539 122.820 0.093 0.000 2.409 54 A HA 0.376 4.696 4.320 0.001 0.000 0.262 54 A C 0.554 178.238 177.584 0.167 0.000 1.113 54 A CA 0.016 52.154 52.037 0.169 0.000 0.790 54 A CB 0.704 19.837 19.000 0.222 0.000 1.046 54 A HN 0.177 nan 8.150 nan 0.000 0.496 55 E N 1.306 121.590 120.200 0.140 0.000 2.199 55 E HA 0.348 4.699 4.350 0.001 0.000 0.269 55 E C -0.831 175.690 176.600 -0.131 0.000 0.899 55 E CA -0.548 55.865 56.400 0.023 0.000 0.772 55 E CB 2.148 31.847 29.700 -0.001 0.000 1.155 55 E HN 0.763 nan 8.360 nan 0.000 0.408 56 E N 3.368 123.385 120.200 -0.305 0.000 2.197 56 E HA 0.342 4.692 4.350 0.001 0.000 0.281 56 E C -1.289 175.103 176.600 -0.346 0.000 0.995 56 E CA -0.597 55.404 56.400 -0.665 0.000 0.808 56 E CB 0.741 30.017 29.700 -0.707 0.000 1.093 56 E HN 0.280 nan 8.360 nan 0.000 0.394 57 L N 3.339 124.375 121.223 -0.312 0.000 2.333 57 L HA 0.496 4.837 4.340 0.001 0.000 0.269 57 L C -0.682 176.102 176.870 -0.143 0.000 1.010 57 L CA -0.458 54.280 54.840 -0.170 0.000 0.818 57 L CB 2.097 44.091 42.059 -0.109 0.000 1.306 57 L HN 0.569 nan 8.230 nan 0.000 0.430 58 E N 1.112 121.256 120.200 -0.095 0.000 2.291 58 E HA 0.302 4.652 4.350 0.001 0.000 0.276 58 E C -1.323 175.250 176.600 -0.046 0.000 0.896 58 E CA -0.510 55.848 56.400 -0.070 0.000 0.774 58 E CB 1.485 31.145 29.700 -0.067 0.000 1.227 58 E HN 0.568 nan 8.360 nan 0.000 0.413 59 D N 2.069 122.448 120.400 -0.034 0.000 2.945 59 D HA -0.212 4.428 4.640 0.001 0.000 0.225 59 D C 0.841 177.129 176.300 -0.021 0.000 1.158 59 D CA 1.714 55.701 54.000 -0.022 0.000 0.805 59 D CB -1.171 39.617 40.800 -0.020 0.000 1.098 59 D HN 1.003 nan 8.370 nan 0.000 0.426 60 G N -0.843 107.942 108.800 -0.026 0.000 2.162 60 G HA2 -0.334 3.626 3.960 0.001 0.000 0.260 60 G HA3 -0.334 3.626 3.960 0.001 0.000 0.260 60 G C 0.036 174.919 174.900 -0.028 0.000 0.976 60 G CA 0.668 45.755 45.100 -0.023 0.000 0.655 60 G HN 0.409 nan 8.290 nan 0.000 0.533 61 E N -0.180 119.998 120.200 -0.036 0.000 2.214 61 E HA 0.514 4.865 4.350 0.001 0.000 0.274 61 E C 0.241 176.810 176.600 -0.052 0.000 0.977 61 E CA -0.741 55.638 56.400 -0.036 0.000 0.827 61 E CB 2.155 31.836 29.700 -0.031 0.000 1.130 61 E HN 0.105 nan 8.360 nan 0.000 0.394 62 V N 2.714 122.601 119.914 -0.046 0.000 2.427 62 V HA 0.059 4.180 4.120 0.001 0.000 0.268 62 V C 1.364 177.425 176.094 -0.055 0.000 1.046 62 V CA 0.347 62.612 62.300 -0.058 0.000 0.970 62 V CB 0.644 32.443 31.823 -0.040 0.000 1.001 62 V HN 0.854 nan 8.190 nan 0.000 0.476 63 T N 1.916 116.424 114.554 -0.076 0.000 2.985 63 T HA 0.293 4.644 4.350 0.001 0.000 0.254 63 T C 0.563 175.231 174.700 -0.053 0.000 1.021 63 T CA -0.185 61.878 62.100 -0.061 0.000 0.957 63 T CB 0.355 69.181 68.868 -0.069 0.000 1.047 63 T HN 0.496 nan 8.240 nan 0.000 0.511 64 R N 0.301 120.762 120.500 -0.065 0.000 2.561 64 R HA 0.518 4.859 4.340 0.001 0.000 0.266 64 R C -1.773 174.522 176.300 -0.009 0.000 1.091 64 R CA -0.657 55.425 56.100 -0.031 0.000 0.927 64 R CB 1.625 31.911 30.300 -0.024 0.000 1.240 64 R HN 0.086 nan 8.270 nan 0.000 0.449 65 R N 4.468 124.979 120.500 0.019 0.000 2.387 65 R HA 0.516 4.857 4.340 0.001 0.000 0.314 65 R C -0.900 175.435 176.300 0.060 0.000 0.958 65 R CA -0.707 55.417 56.100 0.039 0.000 0.846 65 R CB 1.502 31.817 30.300 0.024 0.000 1.147 65 R HN 0.390 nan 8.270 nan 0.000 0.447 66 L N 1.485 122.760 121.223 0.086 0.000 2.406 66 L HA 0.356 4.696 4.340 0.001 0.000 0.272 66 L C 1.361 178.268 176.870 0.061 0.000 0.980 66 L CA -0.695 54.194 54.840 0.081 0.000 0.831 66 L CB 2.039 44.172 42.059 0.123 0.000 1.253 66 L HN 0.868 nan 8.230 nan 0.000 0.406 67 G N 1.798 110.622 108.800 0.040 0.000 2.462 67 G HA2 -0.071 3.889 3.960 0.001 0.000 0.220 67 G HA3 -0.071 3.889 3.960 0.001 0.000 0.220 67 G C 0.516 175.431 174.900 0.025 0.000 1.121 67 G CA 0.833 45.951 45.100 0.030 0.000 0.758 67 G HN 0.528 nan 8.290 nan 0.000 0.559 68 T N -1.498 113.068 114.554 0.021 0.000 3.291 68 T HA 0.420 4.770 4.350 0.001 0.000 0.344 68 T C -1.699 172.994 174.700 -0.012 0.000 1.293 68 T CA -0.381 61.722 62.100 0.005 0.000 1.108 68 T CB 2.367 71.236 68.868 0.002 0.000 1.231 68 T HN 0.198 nan 8.240 nan 0.000 0.474 69 V N 4.419 124.305 119.914 -0.046 0.000 2.760 69 V HA 0.830 4.950 4.120 0.001 0.000 0.309 69 V C -1.541 174.479 176.094 -0.122 0.000 1.077 69 V CA -0.966 61.272 62.300 -0.102 0.000 0.910 69 V CB 1.837 33.535 31.823 -0.209 0.000 1.008 69 V HN 0.790 nan 8.190 nan 0.000 0.424 70 L N 7.834 128.993 121.223 -0.106 0.000 2.265 70 L HA 0.650 4.991 4.340 0.001 0.000 0.289 70 L C -0.627 176.167 176.870 -0.126 0.000 1.033 70 L CA 0.242 55.028 54.840 -0.090 0.000 0.814 70 L CB 0.906 42.934 42.059 -0.050 0.000 1.203 70 L HN 0.600 nan 8.230 nan 0.000 0.423 71 I N 5.276 125.762 120.570 -0.140 0.000 2.354 71 I HA 0.412 4.583 4.170 0.001 0.000 0.292 71 I C 0.334 176.409 176.117 -0.070 0.000 0.989 71 I CA -0.777 60.433 61.300 -0.151 0.000 1.188 71 I CB 1.181 39.050 38.000 -0.218 0.000 1.342 71 I HN 0.536 nan 8.210 nan 0.000 0.457 72 R N 3.538 124.006 120.500 -0.053 0.000 2.442 72 R HA 0.129 4.470 4.340 0.001 0.000 0.291 72 R C 1.354 177.649 176.300 -0.009 0.000 1.069 72 R CA 0.074 56.160 56.100 -0.024 0.000 1.022 72 R CB 0.916 31.200 30.300 -0.026 0.000 0.976 72 R HN 0.924 nan 8.270 nan 0.000 0.443 73 G N 2.087 110.899 108.800 0.020 0.000 2.442 73 G HA2 -0.325 3.635 3.960 0.001 0.000 0.219 73 G HA3 -0.325 3.635 3.960 0.001 0.000 0.219 73 G C 0.984 175.899 174.900 0.025 0.000 1.141 73 G CA 0.896 46.019 45.100 0.038 0.000 0.763 73 G HN 0.714 nan 8.290 nan 0.000 0.554 74 D N 0.316 120.725 120.400 0.014 0.000 2.309 74 D HA -0.065 4.576 4.640 0.001 0.000 0.212 74 D C 1.998 178.302 176.300 0.006 0.000 0.968 74 D CA 0.789 54.795 54.000 0.010 0.000 0.882 74 D CB -0.102 40.696 40.800 -0.004 0.000 0.918 74 D HN 0.280 nan 8.370 nan 0.000 0.503 75 N N -0.304 118.397 118.700 0.000 0.000 2.353 75 N HA 0.053 4.794 4.740 0.001 0.000 0.185 75 N C 0.094 175.599 175.510 -0.008 0.000 1.098 75 N CA 0.030 53.078 53.050 -0.002 0.000 0.872 75 N CB 0.830 39.317 38.487 -0.001 0.000 0.970 75 N HN 0.308 nan 8.380 nan 0.000 0.467 76 I N 1.375 121.940 120.570 -0.008 0.000 2.533 76 I HA -0.024 4.146 4.170 0.001 0.000 0.284 76 I C 1.503 177.609 176.117 -0.018 0.000 1.109 76 I CA -0.229 61.058 61.300 -0.022 0.000 1.412 76 I CB 1.358 39.351 38.000 -0.012 0.000 1.396 76 I HN -0.219 nan 8.210 nan 0.000 0.543 77 V N 6.810 126.688 119.914 -0.060 0.000 2.341 77 V HA -0.055 4.066 4.120 0.001 0.000 0.240 77 V C -0.069 176.070 176.094 0.075 0.000 1.035 77 V CA 1.067 63.356 62.300 -0.018 0.000 1.033 77 V CB -0.292 31.493 31.823 -0.064 0.000 0.678 77 V HN 0.794 nan 8.190 nan 0.000 0.464 78 Y N -2.239 118.067 120.300 0.010 0.000 2.638 78 Y HA 0.779 5.330 4.550 0.001 0.000 0.335 78 Y C -1.211 174.688 175.900 -0.002 0.000 1.155 78 Y CA -2.342 55.758 58.100 -0.000 0.000 1.046 78 Y CB 1.013 39.472 38.460 -0.002 0.000 1.303 78 Y HN -0.036 nan 8.280 nan 0.000 0.460 79 I N 2.108 122.852 120.570 0.291 0.000 2.465 79 I HA 0.552 4.722 4.170 0.001 0.000 0.291 79 I C -0.740 175.499 176.117 0.203 0.000 1.014 79 I CA -0.870 60.538 61.300 0.180 0.000 1.093 79 I CB 2.213 40.237 38.000 0.039 0.000 1.267 79 I HN 0.685 nan 8.210 nan 0.000 0.431 80 S N 7.410 123.222 115.700 0.187 0.000 2.707 80 S HA 0.608 5.078 4.470 0.001 0.000 0.303 80 S C -2.582 172.053 174.600 0.059 0.000 1.132 80 S CA -1.316 56.947 58.200 0.105 0.000 1.046 80 S CB 1.334 64.608 63.200 0.123 0.000 1.004 80 S HN 0.302 nan 8.310 nan 0.000 0.483 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P CA 0.000 63.107 63.100 0.011 0.000 0.800 81 P CB 0.000 31.697 31.700 -0.005 0.000 0.726