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 1hq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRXX DATA SEQUENCE XXXXXXXXXX XXXRAETKNA YIGQINMTTA S 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 2 E N 0.616 120.810 120.200 -0.010 0.000 2.130 2 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 2 E C 1.705 178.297 176.600 -0.013 0.000 0.998 2 E CA 1.295 57.688 56.400 -0.010 0.000 0.806 2 E CB -0.129 29.566 29.700 -0.008 0.000 0.738 2 E HN 0.636 nan 8.360 nan 0.000 0.459 3 L N 1.916 123.130 121.223 -0.015 0.000 1.990 3 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 3 L C 1.762 178.619 176.870 -0.023 0.000 1.072 3 L CA 2.002 56.830 54.840 -0.019 0.000 0.755 3 L CB -0.628 41.418 42.059 -0.021 0.000 0.889 3 L HN 0.031 nan 8.230 nan 0.000 0.432 4 D N -0.533 119.852 120.400 -0.024 0.000 2.149 4 D HA -0.211 4.428 4.640 -0.000 0.000 0.198 4 D C 2.033 178.320 176.300 -0.021 0.000 0.990 4 D CA 1.509 55.493 54.000 -0.027 0.000 0.839 4 D CB 0.098 40.883 40.800 -0.025 0.000 0.948 4 D HN 0.549 nan 8.370 nan 0.000 0.460 5 A N 1.574 124.384 122.820 -0.016 0.000 1.877 5 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 5 A C 2.104 179.680 177.584 -0.013 0.000 1.186 5 A CA 1.327 53.356 52.037 -0.013 0.000 0.620 5 A CB -0.326 18.668 19.000 -0.010 0.000 0.822 5 A HN 0.129 nan 8.150 nan 0.000 0.443 6 K N -0.986 119.406 120.400 -0.014 0.000 2.057 6 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 6 K C 1.838 178.429 176.600 -0.016 0.000 1.049 6 K CA 1.232 57.511 56.287 -0.013 0.000 0.931 6 K CB -0.342 32.150 32.500 -0.013 0.000 0.714 6 K HN 0.312 nan 8.250 nan 0.000 0.440 7 L N 1.815 123.025 121.223 -0.021 0.000 2.027 7 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 7 L C 1.548 178.404 176.870 -0.023 0.000 1.074 7 L CA 1.737 56.562 54.840 -0.026 0.000 0.745 7 L CB -0.659 41.377 42.059 -0.037 0.000 0.898 7 L HN 0.201 nan 8.230 nan 0.000 0.433 8 N N -0.926 117.761 118.700 -0.021 0.000 2.223 8 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 8 N C 1.436 176.939 175.510 -0.012 0.000 1.016 8 N CA 0.818 53.858 53.050 -0.017 0.000 0.863 8 N CB -0.042 38.437 38.487 -0.015 0.000 0.983 8 N HN 0.330 nan 8.380 nan 0.000 0.429 9 K N 0.547 120.941 120.400 -0.011 0.000 2.442 9 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 9 K C 1.206 177.802 176.600 -0.007 0.000 1.042 9 K CA 0.641 56.923 56.287 -0.008 0.000 0.958 9 K CB 0.097 32.593 32.500 -0.008 0.000 0.766 9 K HN 0.281 nan 8.250 nan 0.000 0.474 10 L N -1.040 120.177 121.223 -0.009 0.000 2.585 10 L HA 0.171 4.511 4.340 -0.000 0.000 0.226 10 L C 1.192 178.058 176.870 -0.007 0.000 1.113 10 L CA 0.257 55.092 54.840 -0.008 0.000 0.876 10 L CB 0.460 42.513 42.059 -0.010 0.000 1.072 10 L HN 0.382 nan 8.230 nan 0.000 0.468 11 G N -0.048 108.747 108.800 -0.008 0.000 2.179 11 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 11 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 11 G C 0.149 175.043 174.900 -0.009 0.000 0.990 11 G CA -0.137 44.960 45.100 -0.006 0.000 0.646 11 G HN 0.044 nan 8.290 nan 0.000 0.517 12 V N 1.807 121.710 119.914 -0.017 0.000 2.567 12 V HA 0.614 4.734 4.120 -0.000 0.000 0.289 12 V C 0.097 176.169 176.094 -0.037 0.000 1.049 12 V CA 0.273 62.556 62.300 -0.029 0.000 0.969 12 V CB 1.555 33.354 31.823 -0.040 0.000 0.995 12 V HN 0.630 nan 8.190 nan 0.000 0.471 13 D N 2.452 122.826 120.400 -0.045 0.000 2.671 13 D HA 0.542 5.181 4.640 -0.000 0.000 0.232 13 D C -0.265 175.987 176.300 -0.080 0.000 1.114 13 D CA -0.984 52.987 54.000 -0.048 0.000 0.858 13 D CB 1.714 42.498 40.800 -0.027 0.000 1.544 13 D HN 0.279 nan 8.370 nan 0.000 0.471 14 R N 1.058 121.505 120.500 -0.088 0.000 2.586 14 R HA 0.358 4.698 4.340 -0.000 0.000 0.306 14 R C -0.213 176.038 176.300 -0.083 0.000 1.079 14 R CA -0.472 55.550 56.100 -0.130 0.000 1.083 14 R CB -0.136 30.084 30.300 -0.132 0.000 1.306 14 R HN 0.449 nan 8.270 nan 0.000 0.567 15 I N 0.897 121.441 120.570 -0.044 0.000 2.474 15 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 15 I C 0.284 176.405 176.117 0.007 0.000 1.048 15 I CA -0.171 61.120 61.300 -0.015 0.000 1.383 15 I CB 1.434 39.431 38.000 -0.005 0.000 1.412 15 I HN 0.059 nan 8.210 nan 0.000 0.531 16 A N 7.204 130.036 122.820 0.019 0.000 2.768 16 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 16 A C -1.020 176.586 177.584 0.037 0.000 1.159 16 A CA -0.252 51.814 52.037 0.048 0.000 0.783 16 A CB 0.221 19.263 19.000 0.070 0.000 1.333 16 A HN 0.494 nan 8.150 nan 0.000 0.412 17 I N 1.101 121.688 120.570 0.028 0.000 2.562 17 I HA 0.589 4.758 4.170 -0.000 0.000 0.301 17 I C 0.607 176.727 176.117 0.004 0.000 1.003 17 I CA -0.134 61.178 61.300 0.019 0.000 1.127 17 I CB 2.253 40.263 38.000 0.018 0.000 1.304 17 I HN 0.516 nan 8.210 nan 0.000 0.446 18 S N 6.266 121.965 115.700 -0.003 0.000 2.475 18 S HA 0.550 5.020 4.470 -0.000 0.000 0.298 18 S C -1.734 172.859 174.600 -0.013 0.000 1.119 18 S CA -1.282 56.884 58.200 -0.056 0.000 1.085 18 S CB 1.266 64.435 63.200 -0.051 0.000 1.028 18 S HN 0.499 nan 8.310 nan 0.000 0.489 19 P HA 0.048 nan 4.420 nan 0.000 0.233 19 P C -0.255 177.215 177.300 0.284 0.000 1.167 19 P CA 0.340 63.508 63.100 0.113 0.000 0.770 19 P CB -0.046 31.731 31.700 0.128 0.000 0.837 20 Y N 0.939 121.296 120.300 0.095 0.000 2.300 20 Y HA 0.270 4.820 4.550 -0.000 0.000 0.328 20 Y C 1.340 177.252 175.900 0.020 0.000 1.270 20 Y CA -1.990 56.176 58.100 0.109 0.000 1.352 20 Y CB 0.188 38.812 38.460 0.273 0.000 1.286 20 Y HN -0.219 nan 8.280 nan 0.000 0.536 21 K N 1.577 122.019 120.400 0.071 0.000 2.249 21 K HA 0.048 4.368 4.320 -0.000 0.000 0.280 21 K C 0.613 177.061 176.600 -0.253 0.000 1.033 21 K CA 0.292 56.519 56.287 -0.101 0.000 0.946 21 K CB 0.599 32.984 32.500 -0.192 0.000 1.005 21 K HN 0.848 nan 8.250 nan 0.000 0.469 22 Q N 2.127 121.827 119.800 -0.167 0.000 2.306 22 Q HA -0.235 4.105 4.340 -0.000 0.000 0.179 22 Q C -0.727 175.291 176.000 0.031 0.000 2.892 22 Q CA 1.773 57.477 55.803 -0.164 0.000 0.250 22 Q CB -0.838 27.668 28.738 -0.386 0.000 0.245 22 Q HN 0.664 nan 8.270 nan 0.000 0.415 23 W N 2.800 124.183 121.300 0.138 0.000 2.190 23 W HA 0.330 4.990 4.660 -0.000 0.000 0.330 23 W C 0.709 177.292 176.519 0.106 0.000 1.299 23 W CA 0.595 58.031 57.345 0.152 0.000 1.215 23 W CB -0.150 29.457 29.460 0.246 0.000 1.147 23 W HN 0.290 nan 8.180 nan 0.000 0.563 24 T N 1.443 116.174 114.554 0.294 0.000 2.874 24 T HA 0.726 5.076 4.350 -0.000 0.000 0.281 24 T C 0.159 174.900 174.700 0.069 0.000 0.994 24 T CA -0.768 61.412 62.100 0.134 0.000 1.015 24 T CB 1.934 70.858 68.868 0.093 0.000 1.028 24 T HN 0.321 nan 8.240 nan 0.000 0.523 25 R N -0.750 119.736 120.500 -0.023 0.000 2.950 25 R HA 0.719 5.059 4.340 -0.000 0.000 0.253 25 R C 0.174 176.456 176.300 -0.029 0.000 1.168 25 R CA -1.138 54.910 56.100 -0.086 0.000 1.014 25 R CB 1.621 31.778 30.300 -0.237 0.000 1.228 25 R HN 0.863 nan 8.270 nan 0.000 0.487 26 G N -0.165 108.618 108.800 -0.027 0.000 2.434 26 G HA2 0.263 4.222 3.960 -0.000 0.000 0.330 26 G HA3 0.263 4.222 3.960 -0.000 0.000 0.330 26 G C -1.367 173.572 174.900 0.065 0.000 1.155 26 G CA -0.297 44.816 45.100 0.023 0.000 0.917 26 G HN 0.462 nan 8.290 nan 0.000 0.493 27 Y N 1.018 121.308 120.300 -0.017 0.000 2.702 27 Y HA 0.151 4.701 4.550 -0.000 0.000 0.336 27 Y C 1.567 177.466 175.900 -0.002 0.000 1.235 27 Y CA 0.789 58.897 58.100 0.013 0.000 1.492 27 Y CB 0.340 38.814 38.460 0.023 0.000 1.308 27 Y HN 0.699 nan 8.280 nan 0.000 0.589 28 M N 1.197 120.449 119.600 -0.580 0.000 2.961 28 M HA -0.290 4.190 4.480 -0.000 0.000 0.198 28 M C -0.282 175.888 176.300 -0.217 0.000 0.610 28 M CA 1.054 56.062 55.300 -0.488 0.000 0.755 28 M CB -1.194 31.099 32.600 -0.512 0.000 2.707 28 M HN 0.679 nan 8.290 nan 0.000 0.299 29 E N 2.856 122.974 120.200 -0.138 0.000 2.338 29 E HA 0.208 4.558 4.350 -0.000 0.000 0.272 29 E C -1.896 174.659 176.600 -0.075 0.000 1.029 29 E CA -1.484 54.862 56.400 -0.090 0.000 0.872 29 E CB 0.526 30.177 29.700 -0.082 0.000 1.015 29 E HN 0.137 nan 8.360 nan 0.000 0.417 30 P HA 0.022 nan 4.420 nan 0.000 0.271 30 P C 0.494 177.786 177.300 -0.015 0.000 1.220 30 P CA 0.278 63.361 63.100 -0.028 0.000 0.768 30 P CB 0.975 32.667 31.700 -0.013 0.000 0.848 31 G N 2.167 110.961 108.800 -0.010 0.000 2.195 31 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.224 31 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.224 31 G C 0.258 175.149 174.900 -0.014 0.000 0.990 31 G CA -0.499 44.604 45.100 0.005 0.000 0.639 31 G HN 0.566 nan 8.290 nan 0.000 0.514 32 N N 0.455 119.135 118.700 -0.034 0.000 2.482 32 N HA 0.488 5.228 4.740 -0.000 0.000 0.260 32 N C 0.341 175.849 175.510 -0.003 0.000 1.236 32 N CA 0.158 53.190 53.050 -0.030 0.000 0.938 32 N CB 0.720 39.194 38.487 -0.023 0.000 1.128 32 N HN 0.332 nan 8.380 nan 0.000 0.448 33 I N 0.711 121.285 120.570 0.007 0.000 2.354 33 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 33 I C 0.881 177.011 176.117 0.022 0.000 0.989 33 I CA -0.303 61.006 61.300 0.014 0.000 1.188 33 I CB 1.018 39.026 38.000 0.014 0.000 1.342 33 I HN 0.584 nan 8.210 nan 0.000 0.457 34 G N 5.153 113.968 108.800 0.024 0.000 2.515 34 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.686 34 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.686 34 G C -0.804 174.128 174.900 0.054 0.000 1.274 34 G CA -0.860 44.258 45.100 0.030 0.000 0.874 34 G HN 0.595 nan 8.290 nan 0.000 0.631 35 N N 0.629 119.360 118.700 0.052 0.000 2.541 35 N HA 0.491 5.231 4.740 -0.000 0.000 0.297 35 N C 0.622 176.186 175.510 0.091 0.000 1.503 35 N CA 0.595 53.700 53.050 0.091 0.000 0.919 35 N CB 1.146 39.665 38.487 0.053 0.000 1.305 35 N HN 1.109 nan 8.380 nan 0.000 0.501 36 G N -0.186 108.659 108.800 0.075 0.000 2.921 36 G HA2 0.649 4.609 3.960 -0.000 0.000 0.291 36 G HA3 0.649 4.609 3.960 -0.000 0.000 0.291 36 G C -1.825 173.059 174.900 -0.027 0.000 1.370 36 G CA -0.562 44.464 45.100 -0.123 0.000 0.847 36 G HN 0.097 nan 8.290 nan 0.000 0.532 37 Y N -2.681 117.529 120.300 -0.149 0.000 2.597 37 Y HA 0.778 5.328 4.550 -0.000 0.000 0.340 37 Y C -1.135 174.697 175.900 -0.113 0.000 1.097 37 Y CA -1.810 56.185 58.100 -0.175 0.000 1.037 37 Y CB 1.325 39.474 38.460 -0.519 0.000 1.305 37 Y HN 0.457 nan 8.280 nan 0.000 0.463 38 V N 1.870 121.896 119.914 0.187 0.000 2.604 38 V HA 0.740 4.860 4.120 -0.000 0.000 0.305 38 V C -0.385 175.766 176.094 0.096 0.000 1.043 38 V CA -0.346 62.025 62.300 0.118 0.000 0.888 38 V CB 1.821 33.683 31.823 0.065 0.000 0.995 38 V HN 1.048 nan 8.190 nan 0.000 0.429 39 T N 2.489 117.088 114.554 0.075 0.000 2.907 39 T HA 0.897 5.247 4.350 -0.000 0.000 0.290 39 T C -0.204 174.507 174.700 0.019 0.000 1.066 39 T CA 0.184 62.298 62.100 0.023 0.000 1.012 39 T CB 1.897 70.763 68.868 -0.004 0.000 1.184 39 T HN 1.092 nan 8.240 nan 0.000 0.522 40 G N 0.903 109.705 108.800 0.004 0.000 2.687 40 G HA2 0.639 4.598 3.960 -0.000 0.000 0.291 40 G HA3 0.639 4.598 3.960 -0.000 0.000 0.291 40 G C -2.231 172.668 174.900 -0.001 0.000 1.420 40 G CA -0.716 44.388 45.100 0.007 0.000 0.796 40 G HN 0.686 nan 8.290 nan 0.000 0.485 41 L N 0.677 121.901 121.223 0.002 0.000 2.349 41 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 41 L C -0.002 176.869 176.870 0.002 0.000 0.996 41 L CA -0.518 54.321 54.840 -0.001 0.000 0.825 41 L CB 1.951 44.011 42.059 0.001 0.000 1.243 41 L HN 0.556 nan 8.230 nan 0.000 0.412 42 K N 3.533 123.932 120.400 -0.002 0.000 2.502 42 K HA 0.775 5.095 4.320 -0.000 0.000 0.254 42 K C -1.521 175.078 176.600 -0.001 0.000 0.947 42 K CA -0.598 55.690 56.287 0.001 0.000 0.834 42 K CB 1.694 34.194 32.500 -0.000 0.000 1.112 42 K HN 0.407 nan 8.250 nan 0.000 0.427 43 V N 0.339 120.255 119.914 0.003 0.000 2.531 43 V HA 0.651 4.771 4.120 -0.000 0.000 0.301 43 V C -0.943 175.155 176.094 0.006 0.000 1.034 43 V CA -0.707 61.595 62.300 0.002 0.000 0.865 43 V CB 1.742 33.566 31.823 0.001 0.000 0.995 43 V HN 0.793 nan 8.190 nan 0.000 0.424 44 D N 2.416 122.820 120.400 0.006 0.000 2.837 44 D HA 0.725 5.364 4.640 -0.000 0.000 0.220 44 D C -1.087 175.218 176.300 0.009 0.000 1.236 44 D CA -0.187 53.819 54.000 0.010 0.000 0.838 44 D CB 2.709 43.519 40.800 0.016 0.000 1.647 44 D HN 1.066 nan 8.370 nan 0.000 0.486 45 A N 1.030 123.855 122.820 0.010 0.000 2.374 45 A HA 0.834 5.154 4.320 -0.000 0.000 0.305 45 A C -0.291 177.299 177.584 0.010 0.000 1.053 45 A CA -0.393 51.648 52.037 0.008 0.000 0.726 45 A CB 1.976 20.979 19.000 0.006 0.000 1.229 45 A HN 0.479 nan 8.150 nan 0.000 0.431 46 G N -0.546 108.261 108.800 0.010 0.000 2.694 46 G HA2 0.709 4.669 3.960 -0.000 0.000 0.290 46 G HA3 0.709 4.669 3.960 -0.000 0.000 0.290 46 G C -1.638 173.268 174.900 0.010 0.000 1.386 46 G CA -0.418 44.689 45.100 0.012 0.000 0.872 46 G HN 1.601 nan 8.290 nan 0.000 0.475 47 V N -0.305 119.615 119.914 0.010 0.000 3.114 47 V HA 0.951 5.071 4.120 -0.000 0.000 0.308 47 V C -0.740 175.359 176.094 0.008 0.000 1.168 47 V CA -0.857 61.448 62.300 0.008 0.000 1.015 47 V CB 2.286 34.113 31.823 0.006 0.000 1.050 47 V HN 1.256 nan 8.190 nan 0.000 0.433 65 A N 2.635 125.467 122.820 0.020 0.000 1.873 65 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 65 A C 1.597 179.195 177.584 0.023 0.000 1.193 65 A CA 2.236 54.284 52.037 0.019 0.000 0.629 65 A CB -0.601 18.404 19.000 0.009 0.000 0.826 65 A HN 0.542 nan 8.150 nan 0.000 0.447 66 E N 0.440 120.648 120.200 0.013 0.000 2.273 66 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 66 E C 1.673 178.296 176.600 0.038 0.000 1.002 66 E CA 1.723 58.123 56.400 0.001 0.000 0.828 66 E CB -1.344 28.335 29.700 -0.035 0.000 0.747 66 E HN 0.794 nan 8.360 nan 0.000 0.491 67 T N -1.757 112.851 114.554 0.091 0.000 3.086 67 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 67 T C 0.756 175.555 174.700 0.166 0.000 1.074 67 T CA -0.269 61.955 62.100 0.207 0.000 0.988 67 T CB 0.300 69.287 68.868 0.199 0.000 0.988 67 T HN -0.060 nan 8.240 nan 0.000 0.530 68 K N 2.034 122.492 120.400 0.096 0.000 2.218 68 K HA 0.300 4.619 4.320 -0.000 0.000 0.276 68 K C 0.366 177.011 176.600 0.075 0.000 1.022 68 K CA -0.637 55.692 56.287 0.069 0.000 0.946 68 K CB 0.485 33.011 32.500 0.043 0.000 1.000 68 K HN 0.003 nan 8.250 nan 0.000 0.468 69 N N 0.276 119.014 118.700 0.063 0.000 1.347 69 N HA -0.303 4.437 4.740 -0.000 0.000 0.141 69 N C -0.336 175.228 175.510 0.089 0.000 0.677 69 N CA 1.925 55.011 53.050 0.060 0.000 1.016 69 N CB -1.207 37.306 38.487 0.043 0.000 1.268 69 N HN 0.763 nan 8.380 nan 0.000 0.487 70 A N 0.849 123.717 122.820 0.080 0.000 2.476 70 A HA 0.202 4.522 4.320 -0.000 0.000 0.275 70 A C -0.323 177.343 177.584 0.135 0.000 1.133 70 A CA 0.057 52.151 52.037 0.095 0.000 0.797 70 A CB -0.741 18.293 19.000 0.057 0.000 1.081 70 A HN 0.450 nan 8.150 nan 0.000 0.510 71 Y N 4.936 125.251 120.300 0.025 0.000 2.674 71 Y HA 0.321 4.871 4.550 -0.000 0.000 0.354 71 Y C 0.467 176.380 175.900 0.023 0.000 1.089 71 Y CA -0.924 57.191 58.100 0.025 0.000 1.444 71 Y CB -0.057 38.424 38.460 0.035 0.000 1.187 71 Y HN 0.618 nan 8.280 nan 0.000 0.523 72 I N 4.781 125.178 120.570 -0.288 0.000 2.276 72 I HA 0.518 4.687 4.170 -0.000 0.000 0.290 72 I C 1.020 176.776 176.117 -0.601 0.000 1.109 72 I CA -0.576 60.530 61.300 -0.324 0.000 1.229 72 I CB 0.097 38.000 38.000 -0.161 0.000 1.452 72 I HN 0.658 nan 8.210 nan 0.000 0.497 73 G N 5.846 114.097 108.800 -0.914 0.000 2.065 73 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.396 73 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.396 73 G C 0.153 174.799 174.900 -0.424 0.000 1.446 73 G CA -0.162 44.319 45.100 -1.031 0.000 1.047 73 G HN 0.807 nan 8.290 nan 0.000 0.473 74 Q N -0.251 119.412 119.800 -0.228 0.000 2.566 74 Q HA 0.464 4.803 4.340 -0.000 0.000 0.221 74 Q C -1.001 174.914 176.000 -0.142 0.000 1.195 74 Q CA -0.235 55.491 55.803 -0.127 0.000 0.967 74 Q CB 0.915 29.616 28.738 -0.062 0.000 1.337 74 Q HN 0.218 nan 8.270 nan 0.000 0.553 75 I N 1.240 121.725 120.570 -0.141 0.000 2.693 75 I HA 0.234 4.404 4.170 -0.000 0.000 0.303 75 I C -0.458 175.607 176.117 -0.087 0.000 1.025 75 I CA -0.713 60.514 61.300 -0.123 0.000 1.086 75 I CB 1.926 39.841 38.000 -0.142 0.000 1.268 75 I HN 0.380 nan 8.210 nan 0.000 0.440 76 N N 7.249 125.906 118.700 -0.073 0.000 2.424 76 N HA 0.490 5.229 4.740 -0.000 0.000 0.271 76 N C -0.964 174.515 175.510 -0.051 0.000 0.985 76 N CA -0.417 52.600 53.050 -0.055 0.000 0.921 76 N CB 1.489 39.948 38.487 -0.047 0.000 1.149 76 N HN 0.527 nan 8.380 nan 0.000 0.492 77 M N -0.126 119.446 119.600 -0.047 0.000 2.537 77 M HA 0.596 5.076 4.480 -0.000 0.000 0.324 77 M C -0.332 175.947 176.300 -0.034 0.000 1.187 77 M CA -0.597 54.678 55.300 -0.042 0.000 0.993 77 M CB 1.759 34.332 32.600 -0.044 0.000 1.666 77 M HN 0.210 nan 8.290 nan 0.000 0.461 78 T N -1.067 113.469 114.554 -0.031 0.000 2.893 78 T HA 0.584 4.934 4.350 -0.000 0.000 0.291 78 T C -0.399 174.285 174.700 -0.026 0.000 1.028 78 T CA -0.755 61.329 62.100 -0.026 0.000 0.995 78 T CB 1.666 70.520 68.868 -0.023 0.000 1.051 78 T HN 0.685 nan 8.240 nan 0.000 0.470 79 T N 2.166 116.706 114.554 -0.023 0.000 2.799 79 T HA 0.674 5.023 4.350 -0.000 0.000 0.286 79 T C 0.097 174.784 174.700 -0.022 0.000 0.973 79 T CA -0.601 61.485 62.100 -0.024 0.000 1.035 79 T CB 0.993 69.849 68.868 -0.021 0.000 0.932 79 T HN 1.001 nan 8.240 nan 0.000 0.469 80 A N 2.967 125.771 122.820 -0.028 0.000 2.324 80 A HA 0.855 5.175 4.320 -0.000 0.000 0.330 80 A C 0.202 177.770 177.584 -0.027 0.000 1.165 80 A CA -0.669 51.350 52.037 -0.029 0.000 0.813 80 A CB 0.810 19.783 19.000 -0.045 0.000 1.197 80 A HN 0.913 nan 8.150 nan 0.000 0.484 81 S N 0.000 115.687 115.700 -0.021 0.000 0.000 81 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 81 S CA 0.000 58.190 58.200 -0.017 0.000 0.000 81 S CB 0.000 63.192 63.200 -0.013 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000