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 1dtj_1_D DATA FIRST_RESID 4 DATA SEQUENCE MKELVEMAVP ENLVGAILGK GGKTLVEYQE LTGARIQISX XXXXXXXXRN DATA SEQUENCE RRVTITGSPA ATQAAQYLIS QRV 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 4 M HA 0.000 nan 4.480 nan 0.000 0.000 4 M C 0.000 176.302 176.300 0.003 0.000 0.000 4 M CA 0.000 55.301 55.300 0.003 0.000 0.000 4 M CB 0.000 32.601 32.600 0.002 0.000 0.000 5 K N 1.237 121.639 120.400 0.004 0.000 2.352 5 K HA 1.080 5.398 4.320 -0.003 0.000 0.240 5 K C -0.271 176.332 176.600 0.006 0.000 1.017 5 K CA 0.118 56.408 56.287 0.005 0.000 0.851 5 K CB 1.456 33.960 32.500 0.006 0.000 1.261 5 K HN 1.942 nan 8.250 nan 0.000 0.451 6 E N -0.740 119.464 120.200 0.007 0.000 2.460 6 E HA 0.721 5.069 4.350 -0.003 0.000 0.277 6 E C -1.375 175.230 176.600 0.009 0.000 1.010 6 E CA -0.922 55.482 56.400 0.007 0.000 0.838 6 E CB 1.762 31.466 29.700 0.007 0.000 1.448 6 E HN 0.474 nan 8.360 nan 0.000 0.462 7 L N 1.209 122.438 121.223 0.009 0.000 2.365 7 L HA 0.654 4.992 4.340 -0.003 0.000 0.273 7 L C -1.669 175.208 176.870 0.011 0.000 1.000 7 L CA -0.911 53.935 54.840 0.010 0.000 0.819 7 L CB 1.847 43.911 42.059 0.009 0.000 1.284 7 L HN 0.511 nan 8.230 nan 0.000 0.418 8 V N 3.741 123.662 119.914 0.013 0.000 2.604 8 V HA 0.519 4.637 4.120 -0.003 0.000 0.305 8 V C -0.747 175.355 176.094 0.013 0.000 1.043 8 V CA -0.601 61.707 62.300 0.013 0.000 0.888 8 V CB 1.993 33.826 31.823 0.016 0.000 0.995 8 V HN 0.773 nan 8.190 nan 0.000 0.429 9 E N 5.058 125.265 120.200 0.012 0.000 2.234 9 E HA 0.761 5.109 4.350 -0.003 0.000 0.266 9 E C -0.915 175.692 176.600 0.011 0.000 0.877 9 E CA -0.615 55.792 56.400 0.011 0.000 0.758 9 E CB 2.362 32.067 29.700 0.009 0.000 1.170 9 E HN 0.763 nan 8.360 nan 0.000 0.415 10 M N -0.077 119.529 119.600 0.011 0.000 2.550 10 M HA 0.810 5.288 4.480 -0.003 0.000 0.292 10 M C -1.256 175.048 176.300 0.007 0.000 1.221 10 M CA -1.201 54.105 55.300 0.009 0.000 0.873 10 M CB 2.060 34.666 32.600 0.009 0.000 1.727 10 M HN 0.416 nan 8.290 nan 0.000 0.459 11 A N 1.962 124.785 122.820 0.005 0.000 2.290 11 A HA 0.766 5.084 4.320 -0.003 0.000 0.310 11 A C -0.755 176.831 177.584 0.003 0.000 1.202 11 A CA -0.682 51.357 52.037 0.004 0.000 0.837 11 A CB 0.915 19.917 19.000 0.003 0.000 1.139 11 A HN 0.692 nan 8.150 nan 0.000 0.509 12 V N 4.736 124.652 119.914 0.003 0.000 2.577 12 V HA 0.336 4.455 4.120 -0.003 0.000 0.303 12 V C -2.507 173.587 176.094 0.000 0.000 1.042 12 V CA -1.737 60.564 62.300 0.001 0.000 0.872 12 V CB 2.012 33.837 31.823 0.003 0.000 0.998 12 V HN 0.789 nan 8.190 nan 0.000 0.423 13 P HA 0.013 nan 4.420 nan 0.000 0.264 13 P C 0.737 178.035 177.300 -0.002 0.000 1.183 13 P CA 0.267 63.367 63.100 -0.001 0.000 0.763 13 P CB 0.719 32.418 31.700 -0.002 0.000 0.807 14 E N 3.744 123.943 120.200 -0.002 0.000 2.171 14 E HA -0.300 4.048 4.350 -0.003 0.000 0.197 14 E C 1.291 177.889 176.600 -0.004 0.000 0.997 14 E CA 1.899 58.297 56.400 -0.003 0.000 0.810 14 E CB -0.811 28.887 29.700 -0.003 0.000 0.738 14 E HN 0.428 nan 8.360 nan 0.000 0.467 15 N N -1.137 117.561 118.700 -0.004 0.000 2.258 15 N HA -0.146 4.592 4.740 -0.003 0.000 0.187 15 N C 0.426 175.932 175.510 -0.005 0.000 1.012 15 N CA 0.896 53.944 53.050 -0.004 0.000 0.870 15 N CB 0.071 38.555 38.487 -0.003 0.000 0.977 15 N HN 0.185 nan 8.380 nan 0.000 0.434 16 L N -0.341 120.879 121.223 -0.005 0.000 2.817 16 L HA 0.148 4.486 4.340 -0.003 0.000 0.248 16 L C 1.655 178.521 176.870 -0.006 0.000 1.133 16 L CA 0.368 55.205 54.840 -0.005 0.000 0.935 16 L CB -0.212 41.844 42.059 -0.005 0.000 1.266 16 L HN -0.071 nan 8.230 nan 0.000 0.535 17 V N 0.882 120.792 119.914 -0.006 0.000 2.453 17 V HA -0.248 3.870 4.120 -0.003 0.000 0.252 17 V C 2.546 178.631 176.094 -0.015 0.000 1.068 17 V CA 2.099 64.394 62.300 -0.008 0.000 1.070 17 V CB -1.031 30.787 31.823 -0.007 0.000 0.664 17 V HN 0.561 nan 8.190 nan 0.000 0.461 18 G N -0.585 108.206 108.800 -0.016 0.000 2.448 18 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.219 18 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.219 18 G C 1.698 176.581 174.900 -0.028 0.000 1.127 18 G CA 0.917 46.004 45.100 -0.022 0.000 0.766 18 G HN 0.632 nan 8.290 nan 0.000 0.552 19 A N 0.499 123.307 122.820 -0.020 0.000 1.969 19 A HA 0.127 4.445 4.320 -0.003 0.000 0.218 19 A C 2.316 179.884 177.584 -0.026 0.000 1.169 19 A CA 1.074 53.101 52.037 -0.017 0.000 0.635 19 A CB -0.213 18.784 19.000 -0.004 0.000 0.810 19 A HN 0.398 nan 8.150 nan 0.000 0.445 20 I N -0.888 119.668 120.570 -0.024 0.000 2.480 20 I HA -0.113 4.055 4.170 -0.003 0.000 0.251 20 I C 2.218 178.268 176.117 -0.111 0.000 1.124 20 I CA 0.542 61.822 61.300 -0.034 0.000 1.444 20 I CB -0.172 37.833 38.000 0.007 0.000 1.098 20 I HN 0.240 nan 8.210 nan 0.000 0.428 21 L N 0.408 121.584 121.223 -0.080 0.000 2.023 21 L HA 0.145 4.483 4.340 -0.003 0.000 0.205 21 L C 1.272 178.076 176.870 -0.110 0.000 1.073 21 L CA 0.845 55.633 54.840 -0.088 0.000 0.745 21 L CB -0.997 41.030 42.059 -0.053 0.000 0.900 21 L HN 0.431 nan 8.230 nan 0.000 0.435 22 G N -0.919 107.827 108.800 -0.089 0.000 2.795 22 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.664 22 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.664 22 G C -0.160 174.704 174.900 -0.060 0.000 1.381 22 G CA -0.413 44.638 45.100 -0.083 0.000 0.853 22 G HN 0.404 nan 8.290 nan 0.000 0.545 23 K N -0.030 120.341 120.400 -0.048 0.000 2.437 23 K HA 0.597 4.915 4.320 -0.003 0.000 0.277 23 K C 2.426 179.003 176.600 -0.038 0.000 1.073 23 K CA 1.558 57.823 56.287 -0.036 0.000 1.105 23 K CB -0.251 32.232 32.500 -0.029 0.000 0.881 23 K HN 2.765 nan 8.250 nan 0.000 0.475 24 G N 1.316 110.096 108.800 -0.033 0.000 2.284 24 G HA2 0.019 3.978 3.960 -0.003 0.000 0.261 24 G HA3 0.019 3.978 3.960 -0.003 0.000 0.261 24 G C 1.507 176.385 174.900 -0.036 0.000 0.997 24 G CA 1.306 46.388 45.100 -0.030 0.000 0.621 24 G HN 2.467 nan 8.290 nan 0.000 0.534 25 G N -0.341 108.429 108.800 -0.050 0.000 2.154 25 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.186 25 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.186 25 G C 0.948 175.802 174.900 -0.077 0.000 1.000 25 G CA 1.219 46.283 45.100 -0.061 0.000 0.664 25 G HN 1.656 nan 8.290 nan 0.000 0.513 26 K N -0.460 119.894 120.400 -0.077 0.000 2.148 26 K HA 0.004 4.322 4.320 -0.003 0.000 0.204 26 K C 2.053 178.571 176.600 -0.138 0.000 1.050 26 K CA 1.832 58.070 56.287 -0.082 0.000 0.942 26 K CB -0.492 31.972 32.500 -0.061 0.000 0.724 26 K HN 0.191 nan 8.250 nan 0.000 0.446 27 T N 2.219 116.652 114.554 -0.203 0.000 2.737 27 T HA -0.092 4.256 4.350 -0.003 0.000 0.265 27 T C 1.766 176.161 174.700 -0.508 0.000 1.038 27 T CA 1.187 63.046 62.100 -0.402 0.000 1.144 27 T CB -0.227 68.379 68.868 -0.436 0.000 0.866 27 T HN 0.235 nan 8.240 nan 0.000 0.434 28 L N 1.144 122.185 121.223 -0.303 0.000 2.083 28 L HA -0.101 4.237 4.340 -0.003 0.000 0.209 28 L C 2.416 179.226 176.870 -0.100 0.000 1.083 28 L CA 1.142 55.870 54.840 -0.188 0.000 0.752 28 L CB -0.322 41.682 42.059 -0.091 0.000 0.899 28 L HN 0.094 nan 8.230 nan 0.000 0.433 29 V N 0.124 119.984 119.914 -0.089 0.000 2.343 29 V HA -0.314 3.804 4.120 -0.003 0.000 0.247 29 V C 2.484 178.571 176.094 -0.011 0.000 1.051 29 V CA 2.239 64.516 62.300 -0.037 0.000 1.036 29 V CB -0.565 31.237 31.823 -0.036 0.000 0.654 29 V HN 0.591 nan 8.190 nan 0.000 0.451 30 E N -0.858 119.318 120.200 -0.039 0.000 2.106 30 E HA -0.208 4.140 4.350 -0.003 0.000 0.192 30 E C 2.178 178.883 176.600 0.174 0.000 0.984 30 E CA 1.295 57.717 56.400 0.036 0.000 0.806 30 E CB -0.246 29.466 29.700 0.019 0.000 0.750 30 E HN 0.770 nan 8.360 nan 0.000 0.458 31 Y N 0.585 120.888 120.300 0.005 0.000 2.293 31 Y HA -0.178 4.371 4.550 -0.002 0.000 0.291 31 Y C 2.601 178.507 175.900 0.010 0.000 1.137 31 Y CA 0.681 58.785 58.100 0.008 0.000 1.202 31 Y CB 0.111 38.574 38.460 0.004 0.000 0.990 31 Y HN 0.173 nan 8.280 nan 0.000 0.537 32 Q N 0.383 120.281 119.800 0.163 0.000 2.079 32 Q HA -0.187 4.151 4.340 -0.003 0.000 0.200 32 Q C 1.899 177.941 176.000 0.071 0.000 0.974 32 Q CA 1.469 57.328 55.803 0.093 0.000 0.840 32 Q CB -0.086 28.686 28.738 0.057 0.000 0.898 32 Q HN 0.592 nan 8.270 nan 0.000 0.430 33 E N 0.486 120.727 120.200 0.068 0.000 2.150 33 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 33 E C 2.049 178.682 176.600 0.054 0.000 0.985 33 E CA 0.692 57.123 56.400 0.051 0.000 0.814 33 E CB -0.016 29.709 29.700 0.042 0.000 0.752 33 E HN 0.325 nan 8.360 nan 0.000 0.466 34 L N 0.738 122.006 121.223 0.076 0.000 2.072 34 L HA -0.130 4.208 4.340 -0.003 0.000 0.205 34 L C 2.865 179.758 176.870 0.038 0.000 1.079 34 L CA 1.680 56.556 54.840 0.059 0.000 0.752 34 L CB -0.574 41.530 42.059 0.075 0.000 0.906 34 L HN 0.298 nan 8.230 nan 0.000 0.436 35 T N -4.291 110.288 114.554 0.041 0.000 3.031 35 T HA 0.160 4.508 4.350 -0.003 0.000 0.254 35 T C 1.504 176.219 174.700 0.025 0.000 1.060 35 T CA 0.615 62.730 62.100 0.025 0.000 1.135 35 T CB 0.392 69.274 68.868 0.022 0.000 0.896 35 T HN 0.431 nan 8.240 nan 0.000 0.472 36 G N 1.387 110.206 108.800 0.033 0.000 2.136 36 G HA2 0.066 4.024 3.960 -0.003 0.000 0.242 36 G HA3 0.066 4.024 3.960 -0.003 0.000 0.242 36 G C 0.155 175.070 174.900 0.025 0.000 0.989 36 G CA -0.023 45.093 45.100 0.026 0.000 0.682 36 G HN 1.174 nan 8.290 nan 0.000 0.522 37 A N -0.446 122.393 122.820 0.032 0.000 2.306 37 A HA 0.894 5.212 4.320 -0.003 0.000 0.330 37 A C 0.449 178.054 177.584 0.035 0.000 1.146 37 A CA -0.506 51.549 52.037 0.030 0.000 0.827 37 A CB 0.855 19.873 19.000 0.031 0.000 1.178 37 A HN 0.422 nan 8.150 nan 0.000 0.490 38 R N 0.224 120.741 120.500 0.029 0.000 2.349 38 R HA 0.610 4.948 4.340 -0.003 0.000 0.299 38 R C -1.181 175.138 176.300 0.031 0.000 1.027 38 R CA -0.090 56.027 56.100 0.027 0.000 0.958 38 R CB 0.973 31.285 30.300 0.019 0.000 1.047 38 R HN 0.656 nan 8.270 nan 0.000 0.468 39 I N 3.383 123.973 120.570 0.034 0.000 2.447 39 I HA 0.245 4.413 4.170 -0.003 0.000 0.287 39 I C -0.651 175.481 176.117 0.024 0.000 1.023 39 I CA -0.864 60.457 61.300 0.036 0.000 1.083 39 I CB 1.833 39.867 38.000 0.057 0.000 1.245 39 I HN 0.312 nan 8.210 nan 0.000 0.434 40 Q N 6.529 126.340 119.800 0.019 0.000 2.356 40 Q HA 0.594 4.932 4.340 -0.003 0.000 0.270 40 Q C -0.933 175.074 176.000 0.011 0.000 1.058 40 Q CA -0.805 55.005 55.803 0.012 0.000 0.802 40 Q CB 3.294 32.038 28.738 0.010 0.000 1.303 40 Q HN 0.461 nan 8.270 nan 0.000 0.444 41 I N 1.107 121.681 120.570 0.006 0.000 2.377 41 I HA 0.255 4.423 4.170 -0.003 0.000 0.293 41 I C 0.916 177.034 176.117 0.003 0.000 0.987 41 I CA -0.451 60.851 61.300 0.005 0.000 1.185 41 I CB 1.265 39.266 38.000 0.001 0.000 1.341 41 I HN 0.580 nan 8.210 nan 0.000 0.455 53 N N 1.252 119.952 118.700 -0.000 0.000 2.489 53 N HA 0.547 5.285 4.740 -0.003 0.000 0.284 53 N C -0.854 174.656 175.510 0.001 0.000 1.158 53 N CA -0.506 52.544 53.050 0.000 0.000 0.965 53 N CB 1.559 40.046 38.487 0.001 0.000 1.195 53 N HN 0.425 nan 8.380 nan 0.000 0.506 54 R N 0.230 120.730 120.500 0.001 0.000 2.778 54 R HA 0.386 4.724 4.340 -0.003 0.000 0.277 54 R C -0.134 176.168 176.300 0.003 0.000 0.977 54 R CA -0.871 55.230 56.100 0.001 0.000 0.950 54 R CB 2.227 32.527 30.300 0.001 0.000 1.165 54 R HN 0.496 nan 8.270 nan 0.000 0.474 55 R N 1.386 121.888 120.500 0.004 0.000 2.254 55 R HA 0.292 4.630 4.340 -0.003 0.000 0.318 55 R C -1.146 175.158 176.300 0.007 0.000 1.031 55 R CA -0.304 55.799 56.100 0.005 0.000 0.905 55 R CB 1.012 31.315 30.300 0.005 0.000 1.050 55 R HN 0.278 nan 8.270 nan 0.000 0.456 56 V N 4.475 124.394 119.914 0.010 0.000 2.398 56 V HA 0.340 4.458 4.120 -0.003 0.000 0.286 56 V C -0.301 175.802 176.094 0.015 0.000 1.026 56 V CA -0.501 61.807 62.300 0.013 0.000 0.868 56 V CB 1.869 33.703 31.823 0.017 0.000 0.982 56 V HN 0.894 nan 8.190 nan 0.000 0.443 57 T N 6.693 121.256 114.554 0.015 0.000 2.779 57 T HA 0.654 5.003 4.350 -0.003 0.000 0.280 57 T C -0.343 174.368 174.700 0.019 0.000 0.987 57 T CA -0.112 61.997 62.100 0.015 0.000 0.966 57 T CB 0.734 69.609 68.868 0.012 0.000 0.933 57 T HN 0.394 nan 8.240 nan 0.000 0.442 58 I N 3.873 124.455 120.570 0.020 0.000 2.389 58 I HA 0.448 4.616 4.170 -0.003 0.000 0.288 58 I C 0.454 176.583 176.117 0.020 0.000 0.999 58 I CA -0.747 60.567 61.300 0.024 0.000 1.129 58 I CB 1.828 39.844 38.000 0.027 0.000 1.288 58 I HN 0.624 nan 8.210 nan 0.000 0.444 59 T N 1.714 116.280 114.554 0.019 0.000 2.907 59 T HA 0.969 5.317 4.350 -0.003 0.000 0.292 59 T C -0.079 174.630 174.700 0.016 0.000 1.043 59 T CA -0.630 61.480 62.100 0.016 0.000 1.003 59 T CB 2.423 71.299 68.868 0.013 0.000 1.084 59 T HN 1.050 nan 8.240 nan 0.000 0.483 60 G N 0.933 109.741 108.800 0.013 0.000 2.339 60 G HA2 0.396 4.354 3.960 -0.003 0.000 0.275 60 G HA3 0.396 4.354 3.960 -0.003 0.000 0.275 60 G C -0.365 174.541 174.900 0.010 0.000 1.323 60 G CA -0.290 44.817 45.100 0.012 0.000 0.927 60 G HN 1.608 nan 8.290 nan 0.000 0.486 61 S N 0.216 115.921 115.700 0.009 0.000 2.584 61 S HA 0.483 4.951 4.470 -0.003 0.000 0.270 61 S C -1.126 173.478 174.600 0.006 0.000 1.346 61 S CA 0.195 58.399 58.200 0.006 0.000 1.018 61 S CB 1.717 64.919 63.200 0.005 0.000 0.899 61 S HN 0.325 nan 8.310 nan 0.000 0.542 62 P HA -0.087 nan 4.420 nan 0.000 0.215 62 P C 1.616 178.917 177.300 0.002 0.000 1.157 62 P CA 2.149 65.251 63.100 0.003 0.000 0.874 62 P CB -0.228 31.472 31.700 0.001 0.000 0.790 63 A N -0.405 122.414 122.820 -0.001 0.000 1.930 63 A HA -0.076 4.242 4.320 -0.003 0.000 0.217 63 A C 2.278 179.862 177.584 0.000 0.000 1.175 63 A CA 1.918 53.953 52.037 -0.004 0.000 0.627 63 A CB -1.559 17.437 19.000 -0.007 0.000 0.815 63 A HN 0.181 nan 8.150 nan 0.000 0.443 64 A N -1.101 121.722 122.820 0.004 0.000 1.902 64 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 64 A C 2.299 179.891 177.584 0.013 0.000 1.181 64 A CA 2.266 54.308 52.037 0.009 0.000 0.623 64 A CB -1.266 17.741 19.000 0.012 0.000 0.818 64 A HN 0.395 nan 8.150 nan 0.000 0.443 65 T N -0.650 113.912 114.554 0.014 0.000 2.788 65 T HA -0.172 4.176 4.350 -0.003 0.000 0.268 65 T C 2.090 176.804 174.700 0.022 0.000 1.044 65 T CA 1.802 63.913 62.100 0.018 0.000 1.139 65 T CB -0.175 68.702 68.868 0.016 0.000 0.867 65 T HN 0.675 nan 8.240 nan 0.000 0.454 66 Q N 0.550 120.361 119.800 0.019 0.000 2.079 66 Q HA 0.019 4.357 4.340 -0.003 0.000 0.200 66 Q C 2.381 178.411 176.000 0.049 0.000 0.974 66 Q CA 1.487 57.307 55.803 0.028 0.000 0.840 66 Q CB -0.347 28.397 28.738 0.010 0.000 0.898 66 Q HN 0.499 nan 8.270 nan 0.000 0.430 67 A N 0.611 123.449 122.820 0.029 0.000 1.877 67 A HA -0.112 4.206 4.320 -0.003 0.000 0.216 67 A C 2.312 179.909 177.584 0.021 0.000 1.186 67 A CA 1.759 53.817 52.037 0.035 0.000 0.620 67 A CB -1.226 17.775 19.000 0.002 0.000 0.822 67 A HN 0.557 nan 8.150 nan 0.000 0.443 68 A N -0.901 121.920 122.820 0.001 0.000 1.902 68 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 68 A C 2.225 179.800 177.584 -0.015 0.000 1.181 68 A CA 1.894 53.920 52.037 -0.018 0.000 0.623 68 A CB -0.524 18.491 19.000 0.025 0.000 0.818 68 A HN 0.589 nan 8.150 nan 0.000 0.443 69 Q N -1.342 118.470 119.800 0.020 0.000 2.079 69 Q HA -0.218 4.120 4.340 -0.003 0.000 0.200 69 Q C 1.931 177.933 176.000 0.003 0.000 0.974 69 Q CA 2.131 57.946 55.803 0.020 0.000 0.840 69 Q CB -0.488 28.272 28.738 0.037 0.000 0.898 69 Q HN 0.714 nan 8.270 nan 0.000 0.430 70 Y N 1.198 121.463 120.300 -0.059 0.000 2.145 70 Y HA -0.169 4.380 4.550 -0.001 0.000 0.286 70 Y C 2.173 178.013 175.900 -0.101 0.000 1.145 70 Y CA 1.605 59.665 58.100 -0.066 0.000 1.148 70 Y CB -0.393 38.028 38.460 -0.066 0.000 0.981 70 Y HN 0.074 nan 8.280 nan 0.000 0.507 71 L N -0.610 120.442 121.223 -0.285 0.000 2.042 71 L HA -0.267 4.071 4.340 -0.003 0.000 0.210 71 L C 2.313 178.990 176.870 -0.322 0.000 1.076 71 L CA 0.951 55.507 54.840 -0.474 0.000 0.749 71 L CB -0.696 40.876 42.059 -0.812 0.000 0.893 71 L HN 0.255 nan 8.230 nan 0.000 0.432 72 I N -0.351 120.131 120.570 -0.146 0.000 2.179 72 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 72 I C 2.703 178.783 176.117 -0.063 0.000 1.088 72 I CA 1.376 62.685 61.300 0.016 0.000 1.357 72 I CB -1.252 36.773 38.000 0.043 0.000 1.051 72 I HN 0.164 nan 8.210 nan 0.000 0.409 73 S N 0.280 115.893 115.700 -0.145 0.000 2.383 73 S HA -0.194 4.274 4.470 -0.003 0.000 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