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 1hc8_1_A DATA FIRST_RESID 2 DATA SEQUENCE TFITKTPPAA VLLKKAAGIE SGSGEPNRNK VATIKRDKVR EIAELKMPDL DATA SEQUENCE NAASIEAAMR MIEGTARSMG IVVE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.566 174.700 -0.223 0.000 0.000 2 T CA 0.000 62.017 62.100 -0.139 0.000 0.000 2 T CB 0.000 68.760 68.868 -0.179 0.000 0.000 3 F N 2.155 122.105 119.950 -0.000 0.000 2.482 3 F HA 0.612 5.139 4.527 -0.000 0.000 0.331 3 F C 0.062 175.862 175.800 -0.000 0.000 1.115 3 F CA -1.700 56.300 58.000 -0.000 0.000 0.955 3 F CB 1.760 40.760 39.000 -0.000 0.000 1.136 3 F HN 0.255 nan 8.300 nan 0.000 0.452 4 I N 1.009 121.722 120.570 0.239 0.000 2.379 4 I HA 0.284 4.454 4.170 0.000 0.000 0.290 4 I C -0.090 176.084 176.117 0.095 0.000 1.063 4 I CA 0.140 61.516 61.300 0.126 0.000 1.351 4 I CB 0.287 38.339 38.000 0.086 0.000 1.410 4 I HN 0.382 nan 8.210 nan 0.000 0.505 5 T N 6.173 120.767 114.554 0.066 0.000 2.891 5 T HA 0.243 4.593 4.350 0.000 0.000 0.315 5 T C 0.061 174.777 174.700 0.027 0.000 1.054 5 T CA -0.451 61.671 62.100 0.036 0.000 0.958 5 T CB -0.182 68.704 68.868 0.029 0.000 1.008 5 T HN 0.597 nan 8.240 nan 0.000 0.521 6 K N 3.498 123.911 120.400 0.022 0.000 2.276 6 K HA 0.308 4.628 4.320 0.000 0.000 0.285 6 K C 0.756 177.362 176.600 0.010 0.000 1.062 6 K CA -0.547 55.750 56.287 0.017 0.000 0.918 6 K CB 0.562 33.073 32.500 0.018 0.000 1.055 6 K HN 0.599 nan 8.250 nan 0.000 0.477 7 T N 2.170 116.729 114.554 0.009 0.000 2.868 7 T HA 0.297 4.647 4.350 0.000 0.000 0.292 7 T C -2.283 172.420 174.700 0.004 0.000 1.028 7 T CA -1.650 60.453 62.100 0.006 0.000 1.059 7 T CB 0.747 69.618 68.868 0.006 0.000 0.991 7 T HN 0.339 nan 8.240 nan 0.000 0.531 8 P HA 0.234 nan 4.420 nan 0.000 0.267 8 P C -2.462 174.839 177.300 0.002 0.000 1.200 8 P CA -1.074 62.027 63.100 0.002 0.000 0.772 8 P CB -0.703 30.997 31.700 0.001 0.000 0.855 9 P HA -0.075 nan 4.420 nan 0.000 0.266 9 P C 0.592 177.894 177.300 0.002 0.000 1.193 9 P CA 0.431 63.533 63.100 0.003 0.000 0.770 9 P CB 0.311 32.012 31.700 0.002 0.000 0.836 10 A N 3.965 126.787 122.820 0.002 0.000 1.917 10 A HA -0.256 4.064 4.320 0.000 0.000 0.219 10 A C 2.144 179.729 177.584 0.001 0.000 1.182 10 A CA 2.429 54.468 52.037 0.002 0.000 0.633 10 A CB -1.678 17.323 19.000 0.002 0.000 0.819 10 A HN 0.570 nan 8.150 nan 0.000 0.448 11 A N -0.936 121.884 122.820 0.001 0.000 1.883 11 A HA -0.079 4.241 4.320 0.000 0.000 0.217 11 A C 2.337 179.921 177.584 0.001 0.000 1.186 11 A CA 1.922 53.959 52.037 0.001 0.000 0.624 11 A CB -1.143 17.858 19.000 0.001 0.000 0.822 11 A HN 0.813 nan 8.150 nan 0.000 0.444 12 V N -0.216 119.698 119.914 0.001 0.000 2.626 12 V HA -0.142 3.978 4.120 0.000 0.000 0.252 12 V C 2.324 178.418 176.094 0.000 0.000 1.067 12 V CA 1.776 64.076 62.300 0.000 0.000 1.081 12 V CB -0.379 31.444 31.823 0.000 0.000 0.686 12 V HN 0.568 nan 8.190 nan 0.000 0.468 13 L N -1.077 120.147 121.223 0.001 0.000 2.109 13 L HA -0.105 4.235 4.340 0.000 0.000 0.207 13 L C 2.328 179.198 176.870 0.000 0.000 1.086 13 L CA 1.385 56.226 54.840 0.001 0.000 0.760 13 L CB -0.326 41.733 42.059 0.001 0.000 0.910 13 L HN 0.297 nan 8.230 nan 0.000 0.437 14 L N -0.559 120.664 121.223 0.001 0.000 2.109 14 L HA -0.183 4.157 4.340 0.000 0.000 0.207 14 L C 2.585 179.456 176.870 0.000 0.000 1.086 14 L CA 1.161 56.002 54.840 0.001 0.000 0.760 14 L CB -0.302 41.758 42.059 0.001 0.000 0.910 14 L HN 0.176 nan 8.230 nan 0.000 0.437 15 K N 0.111 120.511 120.400 0.000 0.000 2.026 15 K HA -0.239 4.081 4.320 0.000 0.000 0.208 15 K C 2.164 178.764 176.600 -0.000 0.000 1.048 15 K CA 1.434 57.721 56.287 -0.000 0.000 0.929 15 K CB -0.074 32.426 32.500 -0.000 0.000 0.713 15 K HN 0.141 nan 8.250 nan 0.000 0.439 16 K N 0.816 121.215 120.400 -0.000 0.000 2.026 16 K HA -0.140 4.180 4.320 0.000 0.000 0.208 16 K C 2.106 178.706 176.600 -0.000 0.000 1.048 16 K CA 1.306 57.593 56.287 -0.001 0.000 0.929 16 K CB -0.118 32.382 32.500 -0.001 0.000 0.713 16 K HN 0.116 nan 8.250 nan 0.000 0.439 17 A N 1.089 123.909 122.820 -0.000 0.000 1.883 17 A HA -0.112 4.208 4.320 0.000 0.000 0.217 17 A C 2.327 179.911 177.584 -0.000 0.000 1.186 17 A CA 1.997 54.034 52.037 -0.000 0.000 0.624 17 A CB -0.896 18.104 19.000 0.000 0.000 0.822 17 A HN 0.501 nan 8.150 nan 0.000 0.444 18 A N -1.652 121.168 122.820 -0.000 0.000 2.119 18 A HA 0.371 4.691 4.320 0.000 0.000 0.217 18 A C 1.790 179.374 177.584 -0.000 0.000 1.153 18 A CA 1.346 53.383 52.037 -0.000 0.000 0.692 18 A CB -1.099 17.901 19.000 0.000 0.000 0.799 18 A HN 2.083 nan 8.150 nan 0.000 0.458 19 G N -0.226 108.574 108.800 -0.000 0.000 2.326 19 G HA2 -0.171 3.789 3.960 0.000 0.000 0.286 19 G HA3 -0.171 3.789 3.960 0.000 0.000 0.286 19 G C -0.030 174.870 174.900 -0.000 0.000 1.096 19 G CA 0.469 45.568 45.100 -0.000 0.000 1.003 19 G HN 1.489 nan 8.290 nan 0.000 0.503 20 I N -5.250 115.320 120.570 -0.000 0.000 3.239 20 I HA 0.781 4.951 4.170 0.000 0.000 0.314 20 I C 0.495 176.612 176.117 -0.000 0.000 1.126 20 I CA -1.384 59.916 61.300 -0.000 0.000 0.973 20 I CB 1.621 39.620 38.000 -0.000 0.000 1.252 20 I HN -0.130 nan 8.210 nan 0.000 0.463 21 E N 0.893 121.093 120.200 -0.000 0.000 2.431 21 E HA 0.174 4.524 4.350 0.000 0.000 0.200 21 E C -0.319 176.281 176.600 -0.000 0.000 0.995 21 E CA 0.438 56.838 56.400 -0.001 0.000 0.915 21 E CB 0.823 30.523 29.700 -0.001 0.000 0.930 21 E HN 0.765 nan 8.360 nan 0.000 0.496 22 S N -1.370 114.330 115.700 -0.000 0.000 2.552 22 S HA 0.605 5.075 4.470 0.000 0.000 0.272 22 S C 0.149 174.749 174.600 -0.000 0.000 1.150 22 S CA -0.687 57.513 58.200 -0.000 0.000 0.849 22 S CB 1.535 64.735 63.200 -0.000 0.000 1.113 22 S HN 0.048 nan 8.310 nan 0.000 0.458 23 G N 0.564 109.364 108.800 0.000 0.000 2.616 23 G HA2 0.494 4.454 3.960 0.000 0.000 0.268 23 G HA3 0.494 4.454 3.960 0.000 0.000 0.268 23 G C 0.001 174.901 174.900 0.000 0.000 1.213 23 G CA -0.301 44.799 45.100 0.000 0.000 0.926 23 G HN 1.039 nan 8.290 nan 0.000 0.523 24 S N -1.471 114.229 115.700 0.000 0.000 2.576 24 S HA 0.383 4.853 4.470 0.000 0.000 0.276 24 S C 1.590 176.190 174.600 0.000 0.000 1.339 24 S CA 0.216 58.416 58.200 0.000 0.000 1.039 24 S CB 0.942 64.143 63.200 0.000 0.000 0.902 24 S HN 0.876 nan 8.310 nan 0.000 0.516 25 G N 1.960 110.760 108.800 0.000 0.000 2.683 25 G HA2 0.164 4.124 3.960 0.000 0.000 0.213 25 G HA3 0.164 4.124 3.960 0.000 0.000 0.213 25 G C -0.337 174.563 174.900 0.000 0.000 1.142 25 G CA 0.032 45.132 45.100 0.000 0.000 0.793 25 G HN 0.661 nan 8.290 nan 0.000 0.534 26 E N -0.099 120.101 120.200 0.000 0.000 2.914 26 E HA 0.305 4.655 4.350 0.000 0.000 0.246 26 E C -2.005 174.595 176.600 0.000 0.000 1.146 26 E CA -1.836 54.564 56.400 0.000 0.000 0.803 26 E CB 2.076 31.776 29.700 0.000 0.000 1.409 26 E HN -0.027 nan 8.360 nan 0.000 0.392 27 P HA -0.263 nan 4.420 nan 0.000 0.216 27 P C 0.989 178.289 177.300 0.000 0.000 1.157 27 P CA 1.456 64.556 63.100 0.000 0.000 0.880 27 P CB 0.248 31.949 31.700 0.000 0.000 0.791 28 N N -0.218 118.482 118.700 0.000 0.000 2.135 28 N HA -0.130 4.610 4.740 0.000 0.000 0.186 28 N C 1.684 177.194 175.510 0.000 0.000 1.027 28 N CA 1.451 54.502 53.050 0.000 0.000 0.849 28 N CB -0.920 37.567 38.487 0.000 0.000 1.002 28 N HN 0.198 nan 8.380 nan 0.000 0.425 29 R N 0.285 120.785 120.500 0.000 0.000 2.062 29 R HA 0.142 4.482 4.340 0.000 0.000 0.226 29 R C 0.228 176.528 176.300 0.000 0.000 1.125 29 R CA 0.797 56.897 56.100 0.000 0.000 0.966 29 R CB -0.247 30.053 30.300 0.000 0.000 0.861 29 R HN 0.376 nan 8.270 nan 0.000 0.433 30 N N 1.588 120.288 118.700 0.000 0.000 2.609 30 N HA 0.145 4.885 4.740 0.000 0.000 0.234 30 N C -1.241 174.269 175.510 0.000 0.000 1.001 30 N CA -0.461 52.589 53.050 0.000 0.000 0.926 30 N CB 1.213 39.700 38.487 0.000 0.000 1.130 30 N HN -0.210 nan 8.380 nan 0.000 0.510 31 K N 0.905 121.305 120.400 0.000 0.000 2.298 31 K HA 0.113 4.433 4.320 0.000 0.000 0.280 31 K C 0.428 177.029 176.600 0.000 0.000 1.032 31 K CA -0.224 56.063 56.287 0.000 0.000 0.958 31 K CB 1.415 33.915 32.500 0.000 0.000 0.978 31 K HN 0.271 nan 8.250 nan 0.000 0.472 32 V N 0.970 120.884 119.914 0.000 0.000 3.276 32 V HA 0.607 4.727 4.120 0.000 0.000 0.319 32 V C -0.907 175.187 176.094 0.000 0.000 1.427 32 V CA 0.551 62.851 62.300 0.000 0.000 1.102 32 V CB -0.195 31.628 31.823 0.000 0.000 1.020 32 V HN 0.734 nan 8.190 nan 0.000 0.456 33 A N 0.014 122.834 122.820 0.000 0.000 2.585 33 A HA 0.637 4.957 4.320 0.000 0.000 0.299 33 A C -0.323 177.261 177.584 0.000 0.000 1.047 33 A CA 0.198 52.235 52.037 0.000 0.000 0.723 33 A CB 1.038 20.038 19.000 0.000 0.000 1.275 33 A HN 0.819 nan 8.150 nan 0.000 0.408 34 T N 0.506 115.060 114.554 0.000 0.000 2.963 34 T HA 0.632 4.982 4.350 0.000 0.000 0.328 34 T C -0.058 174.642 174.700 0.000 0.000 1.048 34 T CA -0.200 61.900 62.100 0.000 0.000 1.033 34 T CB -0.515 68.353 68.868 0.000 0.000 1.010 34 T HN 1.438 nan 8.240 nan 0.000 0.469 35 I N -0.230 120.340 120.570 0.000 0.000 3.062 35 I HA 0.685 4.855 4.170 0.000 0.000 0.318 35 I C -0.126 175.991 176.117 0.000 0.000 1.026 35 I CA -1.444 59.857 61.300 0.000 0.000 1.096 35 I CB 1.266 39.266 38.000 0.000 0.000 1.348 35 I HN 0.310 nan 8.210 nan 0.000 0.543 36 K N 1.215 121.615 120.400 0.000 0.000 2.106 36 K HA 0.442 4.762 4.320 0.000 0.000 0.246 36 K C 0.692 177.292 176.600 0.001 0.000 0.987 36 K CA -0.756 55.531 56.287 0.000 0.000 0.904 36 K CB 1.695 34.195 32.500 0.000 0.000 1.071 36 K HN 0.522 nan 8.250 nan 0.000 0.453 37 R N 0.862 121.363 120.500 0.001 0.000 2.096 37 R HA -0.136 4.204 4.340 0.000 0.000 0.235 37 R C 1.130 177.431 176.300 0.001 0.000 1.127 37 R CA 1.326 57.427 56.100 0.001 0.000 0.968 37 R CB -0.141 30.160 30.300 0.001 0.000 0.861 37 R HN 0.642 nan 8.270 nan 0.000 0.440 38 D N 0.675 121.076 120.400 0.001 0.000 2.203 38 D HA -0.182 4.458 4.640 0.000 0.000 0.199 38 D C 1.680 177.980 176.300 0.001 0.000 0.997 38 D CA 1.288 55.289 54.000 0.001 0.000 0.863 38 D CB 0.121 40.922 40.800 0.001 0.000 0.928 38 D HN 0.107 nan 8.370 nan 0.000 0.458 39 K N 0.397 120.798 120.400 0.001 0.000 2.021 39 K HA 0.009 4.329 4.320 0.000 0.000 0.205 39 K C 2.380 178.980 176.600 0.001 0.000 1.047 39 K CA 0.149 56.436 56.287 0.001 0.000 0.943 39 K CB -0.921 31.579 32.500 0.001 0.000 0.725 39 K HN 0.050 nan 8.250 nan 0.000 0.439 40 V N 1.965 121.880 119.914 0.001 0.000 2.439 40 V HA -0.267 3.853 4.120 0.000 0.000 0.253 40 V C 2.626 178.720 176.094 0.001 0.000 1.074 40 V CA 1.857 64.158 62.300 0.001 0.000 1.076 40 V CB -0.491 31.333 31.823 0.001 0.000 0.664 40 V HN 0.332 nan 8.190 nan 0.000 0.461 41 R N -0.272 120.229 120.500 0.001 0.000 2.075 41 R HA -0.150 4.190 4.340 0.000 0.000 0.232 41 R C 2.345 178.645 176.300 0.001 0.000 1.126 41 R CA 1.658 57.759 56.100 0.001 0.000 0.963 41 R CB -0.145 30.155 30.300 0.001 0.000 0.858 41 R HN 0.636 nan 8.270 nan 0.000 0.435 42 E N 0.234 120.435 120.200 0.001 0.000 2.110 42 E HA -0.200 4.150 4.350 0.000 0.000 0.193 42 E C 2.046 178.647 176.600 0.002 0.000 0.988 42 E CA 1.275 57.676 56.400 0.001 0.000 0.804 42 E CB -0.085 29.615 29.700 0.001 0.000 0.745 42 E HN 0.429 nan 8.360 nan 0.000 0.458 43 I N 1.208 121.779 120.570 0.002 0.000 2.252 43 I HA -0.229 3.941 4.170 0.000 0.000 0.245 43 I C 2.545 178.663 176.117 0.002 0.000 1.102 43 I CA 0.903 62.204 61.300 0.002 0.000 1.385 43 I CB -0.334 37.667 38.000 0.001 0.000 1.064 43 I HN 0.052 nan 8.210 nan 0.000 0.414 44 A N 0.269 123.090 122.820 0.002 0.000 2.070 44 A HA -0.179 4.141 4.320 0.000 0.000 0.220 44 A C 2.134 179.719 177.584 0.003 0.000 1.159 44 A CA 1.425 53.463 52.037 0.002 0.000 0.656 44 A CB -0.449 18.552 19.000 0.002 0.000 0.800 44 A HN 0.484 nan 8.150 nan 0.000 0.453 45 E N -1.011 119.191 120.200 0.003 0.000 2.086 45 E HA -0.052 4.298 4.350 0.000 0.000 0.190 45 E C 1.904 178.506 176.600 0.003 0.000 0.975 45 E CA 0.845 57.247 56.400 0.003 0.000 0.813 45 E CB -0.180 29.521 29.700 0.003 0.000 0.768 45 E HN 0.513 nan 8.360 nan 0.000 0.457 46 L N 1.524 122.749 121.223 0.003 0.000 2.072 46 L HA -0.065 4.275 4.340 0.000 0.000 0.205 46 L C 2.010 178.883 176.870 0.004 0.000 1.079 46 L CA 1.713 56.555 54.840 0.004 0.000 0.752 46 L CB -0.019 42.041 42.059 0.003 0.000 0.906 46 L HN -0.171 nan 8.230 nan 0.000 0.436 47 K N -0.948 119.455 120.400 0.004 0.000 2.486 47 K HA -0.072 4.248 4.320 0.000 0.000 0.194 47 K C 1.841 178.444 176.600 0.005 0.000 1.033 47 K CA 0.669 56.958 56.287 0.005 0.000 1.004 47 K CB -0.188 32.314 32.500 0.004 0.000 0.798 47 K HN 0.249 nan 8.250 nan 0.000 0.495 48 M N 1.066 120.669 119.600 0.005 0.000 2.108 48 M HA -0.109 4.371 4.480 0.000 0.000 0.257 48 M C -1.306 174.997 176.300 0.006 0.000 1.071 48 M CA 1.628 56.931 55.300 0.005 0.000 1.093 48 M CB -0.860 31.743 32.600 0.005 0.000 1.345 48 M HN 0.013 nan 8.290 nan 0.000 0.403 49 P HA -0.095 nan 4.420 nan 0.000 0.216 49 P C 0.277 177.582 177.300 0.009 0.000 1.153 49 P CA 1.545 64.650 63.100 0.009 0.000 0.848 49 P CB -0.190 31.516 31.700 0.011 0.000 0.787 50 D N -1.557 118.848 120.400 0.008 0.000 2.349 50 D HA 0.049 4.689 4.640 0.000 0.000 0.224 50 D C 0.427 176.731 176.300 0.006 0.000 1.029 50 D CA 0.440 54.445 54.000 0.008 0.000 0.879 50 D CB -0.243 40.562 40.800 0.008 0.000 0.906 50 D HN 0.169 nan 8.370 nan 0.000 0.528 51 L N 1.110 122.336 121.223 0.006 0.000 2.344 51 L HA 0.328 4.668 4.340 0.000 0.000 0.272 51 L C 0.758 177.631 176.870 0.004 0.000 1.035 51 L CA -0.794 54.049 54.840 0.004 0.000 0.807 51 L CB 1.118 43.179 42.059 0.004 0.000 1.237 51 L HN -0.048 nan 8.230 nan 0.000 0.442 52 N N 0.749 119.451 118.700 0.003 0.000 2.321 52 N HA 0.136 4.876 4.740 0.000 0.000 0.242 52 N C -0.117 175.395 175.510 0.003 0.000 1.141 52 N CA -0.388 52.664 53.050 0.003 0.000 0.864 52 N CB 0.287 38.775 38.487 0.003 0.000 1.100 52 N HN 0.541 nan 8.380 nan 0.000 0.510 53 A N 0.037 122.859 122.820 0.003 0.000 2.386 53 A HA 0.616 4.936 4.320 0.000 0.000 0.246 53 A C 1.033 178.618 177.584 0.002 0.000 1.089 53 A CA 0.069 52.108 52.037 0.002 0.000 0.790 53 A CB 0.259 19.261 19.000 0.002 0.000 1.042 53 A HN 0.424 nan 8.150 nan 0.000 0.497 54 A N 0.199 123.020 122.820 0.002 0.000 2.430 54 A HA 0.551 4.871 4.320 0.000 0.000 0.243 54 A C 0.545 178.130 177.584 0.002 0.000 1.254 54 A CA 0.793 52.831 52.037 0.002 0.000 0.914 54 A CB -0.613 18.388 19.000 0.001 0.000 0.998 54 A HN 2.161 nan 8.150 nan 0.000 0.515 55 S N -2.317 113.384 115.700 0.002 0.000 2.683 55 S HA 0.350 4.820 4.470 0.000 0.000 0.278 55 S C 0.409 175.010 174.600 0.002 0.000 1.059 55 S CA -0.346 57.855 58.200 0.002 0.000 0.847 55 S CB -0.341 62.860 63.200 0.001 0.000 1.078 55 S HN 0.042 nan 8.310 nan 0.000 0.456 56 I N 1.836 122.407 120.570 0.002 0.000 2.127 56 I HA -0.210 3.960 4.170 0.000 0.000 0.241 56 I C 2.756 178.874 176.117 0.002 0.000 1.075 56 I CA 2.088 63.389 61.300 0.002 0.000 1.334 56 I CB -0.485 37.516 38.000 0.002 0.000 1.040 56 I HN 0.876 nan 8.210 nan 0.000 0.405 57 E N 1.765 121.966 120.200 0.001 0.000 2.171 57 E HA -0.250 4.100 4.350 0.000 0.000 0.197 57 E C 2.111 178.712 176.600 0.001 0.000 0.997 57 E CA 1.661 58.062 56.400 0.001 0.000 0.810 57 E CB -0.608 29.093 29.700 0.001 0.000 0.738 57 E HN 0.547 nan 8.360 nan 0.000 0.467 58 A N 1.792 124.613 122.820 0.001 0.000 1.929 58 A HA 0.184 4.504 4.320 0.000 0.000 0.216 58 A C 2.509 180.094 177.584 0.002 0.000 1.176 58 A CA 1.738 53.776 52.037 0.001 0.000 0.628 58 A CB -0.537 18.464 19.000 0.002 0.000 0.816 58 A HN 0.356 nan 8.150 nan 0.000 0.444 59 A N -0.118 122.703 122.820 0.002 0.000 1.877 59 A HA -0.134 4.186 4.320 0.000 0.000 0.216 59 A C 2.248 179.833 177.584 0.002 0.000 1.186 59 A CA 1.801 53.840 52.037 0.002 0.000 0.620 59 A CB -0.578 18.423 19.000 0.002 0.000 0.822 59 A HN 0.523 nan 8.150 nan 0.000 0.443 60 M N -1.705 117.896 119.600 0.002 0.000 2.159 60 M HA -0.153 4.327 4.480 0.000 0.000 0.263 60 M C 2.340 178.641 176.300 0.001 0.000 1.063 60 M CA 1.591 56.892 55.300 0.002 0.000 1.110 60 M CB -0.352 32.249 32.600 0.001 0.000 1.374 60 M HN 0.247 nan 8.290 nan 0.000 0.411 61 R N 0.529 121.030 120.500 0.001 0.000 2.096 61 R HA -0.098 4.242 4.340 0.000 0.000 0.240 61 R C 2.013 178.314 176.300 0.001 0.000 1.139 61 R CA 1.962 58.063 56.100 0.001 0.000 0.952 61 R CB -0.511 29.789 30.300 0.001 0.000 0.854 61 R HN 0.349 nan 8.270 nan 0.000 0.436 62 M N -0.708 118.892 119.600 0.002 0.000 2.067 62 M HA -0.161 4.319 4.480 0.000 0.000 0.260 62 M C 1.822 178.123 176.300 0.002 0.000 1.069 62 M CA 1.294 56.595 55.300 0.002 0.000 1.117 62 M CB -0.246 32.355 32.600 0.002 0.000 1.334 62 M HN 0.071 nan 8.290 nan 0.000 0.407 63 I N 0.538 121.109 120.570 0.002 0.000 2.208 63 I HA -0.266 3.904 4.170 0.000 0.000 0.245 63 I C 2.043 178.161 176.117 0.001 0.000 1.097 63 I CA 1.821 63.122 61.300 0.002 0.000 1.363 63 I CB -1.364 36.637 38.000 0.002 0.000 1.051 63 I HN 0.414 nan 8.210 nan 0.000 0.413 64 E N 0.384 120.585 120.200 0.001 0.000 2.208 64 E HA -0.094 4.256 4.350 0.000 0.000 0.193 64 E C 2.297 178.898 176.600 0.001 0.000 0.988 64 E CA 0.916 57.317 56.400 0.001 0.000 0.828 64 E CB -0.287 29.414 29.700 0.001 0.000 0.763 64 E HN 0.564 nan 8.360 nan 0.000 0.478 65 G N 0.746 109.547 108.800 0.001 0.000 2.422 65 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 65 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 65 G C 1.601 176.502 174.900 0.001 0.000 1.140 65 G CA 0.983 46.084 45.100 0.001 0.000 0.775 65 G HN 0.163 nan 8.290 nan 0.000 0.545 66 T N 1.288 115.843 114.554 0.001 0.000 2.985 66 T HA 0.175 4.525 4.350 0.000 0.000 0.266 66 T C 2.704 177.404 174.700 0.001 0.000 1.076 66 T CA 1.019 63.120 62.100 0.001 0.000 1.135 66 T CB -0.087 68.782 68.868 0.001 0.000 0.890 66 T HN 0.336 nan 8.240 nan 0.000 0.480 67 A N 1.516 124.337 122.820 0.001 0.000 2.014 67 A HA 0.036 4.356 4.320 0.000 0.000 0.218 67 A C 2.239 179.823 177.584 0.001 0.000 1.163 67 A CA 1.094 53.132 52.037 0.001 0.000 0.652 67 A CB -0.421 18.579 19.000 0.001 0.000 0.808 67 A HN 0.385 nan 8.150 nan 0.000 0.449 68 R N 0.423 120.924 120.500 0.001 0.000 2.153 68 R HA -0.081 4.259 4.340 0.000 0.000 0.218 68 R C 2.108 178.408 176.300 0.001 0.000 1.072 68 R CA 1.606 57.706 56.100 0.001 0.000 0.990 68 R CB -0.186 30.114 30.300 0.001 0.000 0.889 68 R HN 0.593 nan 8.270 nan 0.000 0.452 69 S N 0.252 115.952 115.700 0.001 0.000 2.522 69 S HA -0.084 4.386 4.470 0.000 0.000 0.227 69 S C 1.771 176.371 174.600 0.001 0.000 0.986 69 S CA 0.745 58.945 58.200 0.001 0.000 0.929 69 S CB -0.010 63.190 63.200 0.001 0.000 0.769 69 S HN 0.547 nan 8.310 nan 0.000 0.529 70 M N -1.377 118.223 119.600 0.001 0.000 2.306 70 M HA 0.549 5.029 4.480 0.000 0.000 0.292 70 M C 1.064 177.364 176.300 0.000 0.000 1.018 70 M CA 0.368 55.668 55.300 0.001 0.000 1.007 70 M CB 0.518 33.118 32.600 0.001 0.000 1.510 70 M HN 0.322 nan 8.290 nan 0.000 0.537 71 G N 2.612 111.412 108.800 0.000 0.000 2.142 71 G HA2 -0.149 3.811 3.960 0.000 0.000 0.225 71 G HA3 -0.149 3.811 3.960 0.000 0.000 0.225 71 G C -0.301 174.600 174.900 0.000 0.000 1.015 71 G CA -0.102 44.998 45.100 0.000 0.000 0.716 71 G HN 0.562 nan 8.290 nan 0.000 0.508 72 I N 0.381 120.951 120.570 0.000 0.000 2.392 72 I HA 0.501 4.671 4.170 0.000 0.000 0.295 72 I C 0.443 176.560 176.117 0.000 0.000 0.985 72 I CA -1.218 60.082 61.300 0.000 0.000 1.221 72 I CB 1.927 39.927 38.000 0.000 0.000 1.366 72 I HN -0.112 nan 8.210 nan 0.000 0.467 73 V N 6.599 126.513 119.914 0.000 0.000 2.435 73 V HA 0.389 4.509 4.120 0.000 0.000 0.290 73 V C 0.013 176.108 176.094 0.000 0.000 1.030 73 V CA -0.681 61.619 62.300 0.000 0.000 0.881 73 V CB 1.785 33.608 31.823 0.000 0.000 0.983 73 V HN 0.394 nan 8.190 nan 0.000 0.445 74 V N 4.309 124.223 119.914 0.000 0.000 2.547 74 V HA 0.621 4.741 4.120 0.000 0.000 0.299 74 V C -0.073 176.021 176.094 0.000 0.000 1.040 74 V CA -0.501 61.799 62.300 0.000 0.000 0.913 74 V CB 1.634 33.458 31.823 0.001 0.000 0.992 74 V HN 0.995 nan 8.190 nan 0.000 0.449 75 E N 0.000 120.200 120.200 0.000 0.000 0.000 75 E HA 0.000 4.350 4.350 0.000 0.000 0.000 75 E CA 0.000 56.400 56.400 0.000 0.000 0.000 75 E CB 0.000 29.700 29.700 0.000 0.000 0.000 75 E HN 0.000 nan 8.360 nan 0.000 0.000