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 1xiw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIPIEELED RVFVNcNTSI TWVEGTVGTL LSDITRLDLG KRILDPRGIY DATA SEQUENCE RcNXXXXXXX XESTVQVHYR MCQS 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.312 176.300 0.019 0.000 0.000 1 M CA 0.000 55.309 55.300 0.015 0.000 0.000 1 M CB 0.000 32.609 32.600 0.015 0.000 0.000 2 K N 1.212 121.625 120.400 0.022 0.000 2.159 2 K HA 0.743 5.063 4.320 -0.001 0.000 0.266 2 K C -0.750 175.871 176.600 0.035 0.000 0.975 2 K CA -0.556 55.748 56.287 0.028 0.000 0.865 2 K CB 1.393 33.909 32.500 0.026 0.000 1.087 2 K HN 0.574 nan 8.250 nan 0.000 0.446 3 I N 4.478 125.076 120.570 0.047 0.000 2.533 3 I HA 0.073 4.242 4.170 -0.001 0.000 0.284 3 I C -1.657 174.494 176.117 0.056 0.000 1.109 3 I CA -1.965 59.367 61.300 0.054 0.000 1.412 3 I CB 0.530 38.573 38.000 0.072 0.000 1.396 3 I HN 0.498 nan 8.210 nan 0.000 0.543 4 P HA 0.175 nan 4.420 nan 0.000 0.271 4 P C -0.824 176.517 177.300 0.068 0.000 1.216 4 P CA -0.039 63.092 63.100 0.051 0.000 0.771 4 P CB 1.024 32.747 31.700 0.038 0.000 0.864 5 I N 2.943 123.564 120.570 0.084 0.000 2.378 5 I HA 0.288 4.458 4.170 -0.001 0.000 0.291 5 I C 0.737 176.932 176.117 0.131 0.000 0.992 5 I CA -0.685 60.684 61.300 0.114 0.000 1.154 5 I CB 1.191 39.276 38.000 0.141 0.000 1.315 5 I HN 0.336 nan 8.210 nan 0.000 0.448 6 E N 4.825 125.127 120.200 0.169 0.000 2.175 6 E HA 0.346 4.696 4.350 -0.001 0.000 0.278 6 E C -0.551 176.199 176.600 0.250 0.000 0.969 6 E CA -0.510 56.005 56.400 0.192 0.000 0.796 6 E CB 2.061 31.868 29.700 0.177 0.000 1.104 6 E HN 0.421 nan 8.360 nan 0.000 0.395 7 E N 4.202 124.519 120.200 0.195 0.000 2.346 7 E HA 0.244 4.594 4.350 -0.001 0.000 0.239 7 E C -1.357 175.339 176.600 0.160 0.000 0.943 7 E CA -0.271 56.230 56.400 0.169 0.000 0.751 7 E CB 0.458 30.264 29.700 0.176 0.000 1.241 7 E HN 0.397 nan 8.360 nan 0.000 0.423 8 L N 4.584 125.944 121.223 0.228 0.000 2.333 8 L HA 0.404 4.744 4.340 -0.001 0.000 0.280 8 L C 0.665 177.632 176.870 0.162 0.000 1.004 8 L CA -0.573 54.382 54.840 0.191 0.000 0.820 8 L CB 1.287 43.469 42.059 0.205 0.000 1.247 8 L HN 0.651 nan 8.230 nan 0.000 0.416 9 E N 2.027 122.283 120.200 0.094 0.000 3.056 9 E HA -0.290 4.059 4.350 -0.001 0.000 0.385 9 E C -0.093 176.532 176.600 0.041 0.000 1.474 9 E CA 1.870 58.307 56.400 0.062 0.000 1.245 9 E CB -0.647 29.094 29.700 0.069 0.000 1.631 9 E HN 1.012 nan 8.360 nan 0.000 0.513 10 D N 1.641 122.051 120.400 0.016 0.000 2.479 10 D HA 0.193 4.832 4.640 -0.001 0.000 0.218 10 D C 0.382 176.626 176.300 -0.094 0.000 1.177 10 D CA 0.027 54.013 54.000 -0.024 0.000 0.830 10 D CB 0.269 41.054 40.800 -0.025 0.000 1.014 10 D HN 0.081 nan 8.370 nan 0.000 0.503 11 R N -0.075 120.358 120.500 -0.111 0.000 2.720 11 R HA 0.674 5.014 4.340 -0.001 0.000 0.272 11 R C -0.909 175.131 176.300 -0.433 0.000 0.991 11 R CA -0.903 54.998 56.100 -0.332 0.000 1.010 11 R CB 2.607 32.621 30.300 -0.476 0.000 1.141 11 R HN -0.142 nan 8.270 nan 0.000 0.494 12 V N 3.119 122.645 119.914 -0.646 0.000 2.459 12 V HA 0.502 4.622 4.120 -0.001 0.000 0.295 12 V C -0.930 174.780 176.094 -0.639 0.000 1.029 12 V CA -0.555 61.446 62.300 -0.499 0.000 0.874 12 V CB 1.205 32.704 31.823 -0.540 0.000 0.985 12 V HN 0.524 nan 8.190 nan 0.000 0.438 13 F N 2.594 122.494 119.950 -0.083 0.000 2.563 13 F HA 0.674 5.201 4.527 0.000 0.000 0.316 13 F C -0.132 175.620 175.800 -0.080 0.000 1.076 13 F CA -1.074 56.875 58.000 -0.085 0.000 0.921 13 F CB 2.115 41.082 39.000 -0.054 0.000 1.209 13 F HN 0.147 nan 8.300 nan 0.000 0.462 14 V N 2.129 122.087 119.914 0.073 0.000 2.370 14 V HA 0.276 4.395 4.120 -0.001 0.000 0.279 14 V C -0.463 175.661 176.094 0.050 0.000 1.029 14 V CA -0.825 61.478 62.300 0.006 0.000 0.870 14 V CB 1.404 33.141 31.823 -0.144 0.000 0.984 14 V HN 0.805 nan 8.190 nan 0.000 0.451 15 N N 4.051 122.782 118.700 0.050 0.000 2.501 15 N HA 0.391 5.131 4.740 -0.001 0.000 0.245 15 N C -1.000 174.527 175.510 0.029 0.000 0.974 15 N CA -0.417 52.651 53.050 0.030 0.000 0.941 15 N CB 0.904 39.400 38.487 0.015 0.000 1.122 15 N HN 0.630 nan 8.380 nan 0.000 0.507 16 c N 2.287 120.903 118.600 0.027 0.000 2.454 16 c HA 0.387 4.956 4.570 -0.001 0.000 0.336 16 c C 1.719 175.821 174.090 0.020 0.000 1.189 16 c CA -0.820 55.528 56.329 0.031 0.000 1.877 16 c CB 1.369 43.905 42.510 0.042 0.000 2.348 16 c HN 0.757 nan 8.230 nan 0.000 0.508 17 N N 0.335 119.046 118.700 0.020 0.000 2.216 17 N HA -0.045 4.694 4.740 -0.001 0.000 0.183 17 N C 0.841 176.360 175.510 0.015 0.000 1.017 17 N CA 1.051 54.109 53.050 0.013 0.000 0.861 17 N CB 0.003 38.497 38.487 0.013 0.000 0.986 17 N HN 0.710 nan 8.380 nan 0.000 0.428 18 T N -0.289 114.278 114.554 0.022 0.000 2.735 18 T HA 0.282 4.632 4.350 -0.001 0.000 0.262 18 T C -0.191 174.528 174.700 0.032 0.000 0.955 18 T CA -0.574 61.540 62.100 0.024 0.000 1.022 18 T CB 0.539 69.421 68.868 0.024 0.000 1.455 18 T HN 0.214 nan 8.240 nan 0.000 0.583 19 S N 0.469 116.190 115.700 0.036 0.000 2.550 19 S HA 0.222 4.692 4.470 -0.001 0.000 0.285 19 S C -0.105 174.533 174.600 0.064 0.000 1.326 19 S CA -0.221 58.008 58.200 0.048 0.000 1.037 19 S CB -0.561 62.669 63.200 0.049 0.000 0.838 19 S HN 0.526 nan 8.310 nan 0.000 0.519 20 I N 1.914 122.533 120.570 0.081 0.000 2.390 20 I HA 0.201 4.371 4.170 -0.001 0.000 0.283 20 I C 0.030 176.244 176.117 0.162 0.000 1.016 20 I CA -0.438 60.930 61.300 0.113 0.000 1.151 20 I CB 1.432 39.494 38.000 0.104 0.000 1.293 20 I HN 0.595 nan 8.210 nan 0.000 0.458 21 T N 5.121 119.772 114.554 0.163 0.000 2.794 21 T HA 0.072 4.422 4.350 -0.001 0.000 0.296 21 T C -0.603 174.257 174.700 0.266 0.000 0.949 21 T CA -0.060 62.152 62.100 0.186 0.000 1.101 21 T CB 0.310 69.246 68.868 0.113 0.000 0.905 21 T HN 0.458 nan 8.240 nan 0.000 0.516 22 W N 4.545 125.919 121.300 0.123 0.000 2.316 22 W HA 0.456 5.115 4.660 -0.001 0.000 0.311 22 W C 0.016 176.540 176.519 0.007 0.000 1.217 22 W CA -0.523 56.902 57.345 0.132 0.000 1.199 22 W CB 0.532 30.070 29.460 0.130 0.000 1.202 22 W HN 0.417 nan 8.180 nan 0.000 0.528 23 V N 3.792 123.163 119.914 -0.904 0.000 2.806 23 V HA 0.184 4.304 4.120 -0.001 0.000 0.239 23 V C 0.012 175.195 176.094 -1.519 0.000 1.113 23 V CA 1.227 62.991 62.300 -0.893 0.000 1.137 23 V CB 0.029 31.528 31.823 -0.539 0.000 0.865 23 V HN 0.638 nan 8.190 nan 0.000 0.482 24 E N -1.622 117.574 120.200 -1.672 0.000 2.409 24 E HA 0.513 4.862 4.350 -0.001 0.000 0.280 24 E C -0.124 176.125 176.600 -0.586 0.000 1.079 24 E CA -0.188 55.527 56.400 -1.141 0.000 0.840 24 E CB 1.280 30.657 29.700 -0.539 0.000 1.309 24 E HN 0.591 nan 8.360 nan 0.000 0.447 25 G N 0.524 109.307 108.800 -0.030 0.000 2.615 25 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 25 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 25 G C -0.260 174.882 174.900 0.404 0.000 1.339 25 G CA -0.407 44.770 45.100 0.128 0.000 0.884 25 G HN 0.881 nan 8.290 nan 0.000 0.559 26 T N 0.751 115.494 114.554 0.316 0.000 2.819 26 T HA 0.239 4.589 4.350 -0.001 0.000 0.282 26 T C 1.875 176.861 174.700 0.476 0.000 1.013 26 T CA 0.510 62.796 62.100 0.310 0.000 1.159 26 T CB 1.146 70.143 68.868 0.215 0.000 1.007 26 T HN 1.112 nan 8.240 nan 0.000 0.514 27 V N 3.262 123.328 119.914 0.253 0.000 2.407 27 V HA 0.154 4.274 4.120 -0.001 0.000 0.245 27 V C 1.794 177.949 176.094 0.102 0.000 1.041 27 V CA 1.504 63.846 62.300 0.070 0.000 1.040 27 V CB -1.694 29.986 31.823 -0.238 0.000 0.671 27 V HN 1.404 nan 8.190 nan 0.000 0.455 28 G N 0.203 109.029 108.800 0.043 0.000 2.750 28 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.228 28 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.228 28 G C -0.213 174.673 174.900 -0.024 0.000 1.367 28 G CA -0.184 44.912 45.100 -0.007 0.000 0.871 28 G HN 0.433 nan 8.290 nan 0.000 0.560 29 T N 0.594 115.133 114.554 -0.025 0.000 2.812 29 T HA 0.517 4.867 4.350 -0.001 0.000 0.282 29 T C -0.012 174.697 174.700 0.015 0.000 0.990 29 T CA -0.391 61.703 62.100 -0.011 0.000 0.960 29 T CB 1.734 70.596 68.868 -0.010 0.000 0.948 29 T HN 0.880 nan 8.240 nan 0.000 0.438 30 L N 4.446 125.679 121.223 0.016 0.000 2.367 30 L HA 0.420 4.759 4.340 -0.001 0.000 0.275 30 L C -0.636 176.254 176.870 0.033 0.000 1.129 30 L CA -0.030 54.828 54.840 0.030 0.000 0.839 30 L CB 0.118 42.193 42.059 0.027 0.000 1.133 30 L HN 0.609 nan 8.230 nan 0.000 0.453 31 L N 5.391 126.640 121.223 0.043 0.000 2.504 31 L HA 0.300 4.640 4.340 -0.001 0.000 0.249 31 L C 1.311 178.192 176.870 0.019 0.000 1.120 31 L CA -0.291 54.570 54.840 0.034 0.000 0.997 31 L CB 0.493 42.582 42.059 0.049 0.000 1.349 31 L HN 0.736 nan 8.230 nan 0.000 0.439 32 S N 0.189 115.898 115.700 0.016 0.000 2.380 32 S HA -0.206 4.264 4.470 -0.001 0.000 0.229 32 S C 1.361 175.963 174.600 0.005 0.000 1.043 32 S CA 1.633 59.840 58.200 0.012 0.000 1.038 32 S CB -0.038 63.169 63.200 0.011 0.000 0.872 32 S HN 0.636 nan 8.310 nan 0.000 0.456 33 D N 1.542 121.942 120.400 -0.001 0.000 2.144 33 D HA -0.071 4.569 4.640 -0.001 0.000 0.199 33 D C 1.677 177.968 176.300 -0.015 0.000 0.984 33 D CA 1.134 55.130 54.000 -0.007 0.000 0.834 33 D CB -0.250 40.544 40.800 -0.010 0.000 0.955 33 D HN 0.620 nan 8.370 nan 0.000 0.465 34 I N -1.314 119.242 120.570 -0.023 0.000 3.904 34 I HA 0.112 4.281 4.170 -0.001 0.000 0.333 34 I C -0.247 175.852 176.117 -0.031 0.000 1.361 34 I CA -0.108 61.169 61.300 -0.039 0.000 1.116 34 I CB -0.424 37.533 38.000 -0.073 0.000 1.028 34 I HN -0.225 nan 8.210 nan 0.000 0.398 35 T N -0.307 114.241 114.554 -0.011 0.000 3.433 35 T HA -0.251 4.099 4.350 -0.001 0.000 0.412 35 T C 0.018 174.722 174.700 0.006 0.000 0.768 35 T CA 0.814 62.916 62.100 0.003 0.000 2.077 35 T CB -1.930 66.941 68.868 0.005 0.000 1.700 35 T HN 0.805 nan 8.240 nan 0.000 0.666 36 R N -0.263 120.246 120.500 0.015 0.000 2.771 36 R HA 0.749 5.089 4.340 -0.001 0.000 0.274 36 R C -1.092 175.255 176.300 0.078 0.000 0.987 36 R CA -1.254 54.870 56.100 0.040 0.000 0.908 36 R CB 1.532 31.834 30.300 0.004 0.000 1.213 36 R HN 0.252 nan 8.270 nan 0.000 0.468 37 L N 1.952 123.223 121.223 0.079 0.000 2.298 37 L HA 0.325 4.665 4.340 -0.001 0.000 0.284 37 L C -0.950 175.950 176.870 0.049 0.000 1.013 37 L CA -0.359 54.504 54.840 0.038 0.000 0.824 37 L CB 1.383 43.418 42.059 -0.041 0.000 1.221 37 L HN 0.462 nan 8.230 nan 0.000 0.418 38 D N 4.739 125.174 120.400 0.058 0.000 2.374 38 D HA 0.124 4.764 4.640 -0.001 0.000 0.240 38 D C 0.848 177.022 176.300 -0.210 0.000 1.229 38 D CA 0.076 54.019 54.000 -0.095 0.000 0.895 38 D CB 0.681 41.478 40.800 -0.005 0.000 1.046 38 D HN 0.638 nan 8.370 nan 0.000 0.498 39 L N 3.088 124.124 121.223 -0.312 0.000 2.610 39 L HA 0.226 4.565 4.340 -0.001 0.000 0.232 39 L C 1.508 178.223 176.870 -0.257 0.000 1.149 39 L CA 0.260 54.953 54.840 -0.245 0.000 0.872 39 L CB -0.941 40.966 42.059 -0.254 0.000 0.992 39 L HN 0.646 nan 8.230 nan 0.000 0.447 40 G N 0.657 109.253 108.800 -0.340 0.000 2.627 40 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.214 40 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.214 40 G C -0.551 174.162 174.900 -0.312 0.000 1.331 40 G CA -0.827 44.106 45.100 -0.278 0.000 0.891 40 G HN 0.178 nan 8.290 nan 0.000 0.539 41 K N 0.811 121.080 120.400 -0.218 0.000 2.412 41 K HA 0.209 4.529 4.320 -0.001 0.000 0.281 41 K C 1.923 178.388 176.600 -0.225 0.000 1.027 41 K CA 0.334 56.506 56.287 -0.192 0.000 0.989 41 K CB 0.739 33.167 32.500 -0.118 0.000 0.935 41 K HN 0.714 nan 8.250 nan 0.000 0.475 42 R N 3.565 123.916 120.500 -0.248 0.000 2.120 42 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 42 R C 1.737 177.961 176.300 -0.126 0.000 1.123 42 R CA 1.701 57.622 56.100 -0.298 0.000 0.975 42 R CB -0.764 29.408 30.300 -0.213 0.000 0.866 42 R HN 0.784 nan 8.270 nan 0.000 0.446 43 I N -1.149 119.377 120.570 -0.074 0.000 2.850 43 I HA -0.067 4.102 4.170 -0.001 0.000 0.266 43 I C 0.641 176.737 176.117 -0.036 0.000 1.257 43 I CA 0.871 62.152 61.300 -0.031 0.000 1.465 43 I CB -0.111 37.876 38.000 -0.023 0.000 1.091 43 I HN 0.054 nan 8.210 nan 0.000 0.467 44 L N 1.406 122.589 121.223 -0.067 0.000 2.653 44 L HA 0.200 4.539 4.340 -0.001 0.000 0.232 44 L C -0.153 176.685 176.870 -0.053 0.000 1.169 44 L CA 0.025 54.831 54.840 -0.056 0.000 0.951 44 L CB -1.574 40.444 42.059 -0.069 0.000 1.181 44 L HN 0.204 nan 8.230 nan 0.000 0.460 45 D N 0.613 120.986 120.400 -0.045 0.000 3.003 45 D HA -0.150 4.490 4.640 -0.001 0.000 0.223 45 D C -2.126 174.150 176.300 -0.039 0.000 1.204 45 D CA 0.350 54.340 54.000 -0.016 0.000 0.828 45 D CB -0.540 40.247 40.800 -0.022 0.000 0.918 45 D HN 0.241 nan 8.370 nan 0.000 0.401 46 P HA 0.215 nan 4.420 nan 0.000 0.271 46 P C -0.270 177.066 177.300 0.060 0.000 1.216 46 P CA 0.068 63.143 63.100 -0.040 0.000 0.771 46 P CB 0.908 32.517 31.700 -0.150 0.000 0.864 47 R N 1.548 122.099 120.500 0.084 0.000 2.522 47 R HA 0.744 5.084 4.340 -0.001 0.000 0.283 47 R C -0.152 176.229 176.300 0.134 0.000 1.074 47 R CA -0.577 55.580 56.100 0.095 0.000 0.925 47 R CB 2.485 32.772 30.300 -0.022 0.000 1.205 47 R HN 0.757 nan 8.270 nan 0.000 0.436 48 G N 2.089 110.967 108.800 0.130 0.000 2.489 48 G HA2 0.516 4.475 3.960 -0.001 0.000 0.305 48 G HA3 0.516 4.475 3.960 -0.001 0.000 0.305 48 G C -1.666 172.968 174.900 -0.442 0.000 1.311 48 G CA -0.653 44.360 45.100 -0.145 0.000 0.813 48 G HN 0.334 nan 8.290 nan 0.000 0.480 49 I N 0.277 120.257 120.570 -0.984 0.000 2.533 49 I HA 0.523 4.693 4.170 -0.001 0.000 0.290 49 I C -1.416 173.982 176.117 -1.199 0.000 1.056 49 I CA -0.712 60.116 61.300 -0.787 0.000 1.057 49 I CB 2.236 39.958 38.000 -0.463 0.000 1.240 49 I HN 0.473 nan 8.210 nan 0.000 0.423 50 Y N 4.000 124.251 120.300 -0.082 0.000 2.553 50 Y HA 0.668 5.218 4.550 -0.000 0.000 0.347 50 Y C -0.319 175.570 175.900 -0.019 0.000 1.019 50 Y CA -0.960 57.116 58.100 -0.040 0.000 1.032 50 Y CB 1.981 40.456 38.460 0.026 0.000 1.284 50 Y HN 0.428 nan 8.280 nan 0.000 0.466 51 R N 1.191 121.770 120.500 0.132 0.000 2.575 51 R HA 0.802 5.141 4.340 -0.001 0.000 0.293 51 R C -1.937 174.418 176.300 0.091 0.000 0.983 51 R CA -0.345 55.803 56.100 0.080 0.000 0.887 51 R CB 1.135 31.452 30.300 0.029 0.000 1.184 51 R HN 0.883 nan 8.270 nan 0.000 0.445 52 c N 3.428 122.071 118.600 0.073 0.000 2.376 52 c HA 0.580 5.150 4.570 -0.001 0.000 0.335 52 c C -0.120 173.998 174.090 0.045 0.000 1.229 52 c CA -0.790 55.576 56.329 0.062 0.000 1.867 52 c CB 0.950 43.492 42.510 0.054 0.000 2.319 52 c HN 0.816 nan 8.230 nan 0.000 0.515 63 S N 1.014 116.726 115.700 0.021 0.000 2.595 63 S HA 0.778 5.247 4.470 -0.001 0.000 0.281 63 S C -1.195 173.421 174.600 0.027 0.000 1.117 63 S CA -0.605 57.608 58.200 0.022 0.000 0.873 63 S CB 2.149 65.365 63.200 0.027 0.000 1.108 63 S HN 0.486 nan 8.310 nan 0.000 0.477 64 T N 1.163 115.731 114.554 0.023 0.000 2.952 64 T HA 0.644 4.993 4.350 -0.001 0.000 0.305 64 T C -1.484 173.236 174.700 0.033 0.000 1.064 64 T CA -0.493 61.620 62.100 0.021 0.000 1.008 64 T CB 1.803 70.664 68.868 -0.012 0.000 1.078 64 T HN 0.451 nan 8.240 nan 0.000 0.459 65 V N 2.864 122.817 119.914 0.065 0.000 2.709 65 V HA 0.646 4.765 4.120 -0.001 0.000 0.308 65 V C -1.200 174.950 176.094 0.094 0.000 1.062 65 V CA -0.654 61.699 62.300 0.087 0.000 0.901 65 V CB 1.975 33.875 31.823 0.128 0.000 1.003 65 V HN 0.924 nan 8.190 nan 0.000 0.425 66 Q N 4.619 124.459 119.800 0.067 0.000 2.347 66 Q HA 0.639 4.978 4.340 -0.001 0.000 0.262 66 Q C -1.673 174.410 176.000 0.139 0.000 0.980 66 Q CA -0.512 55.323 55.803 0.054 0.000 0.867 66 Q CB 1.925 30.668 28.738 0.008 0.000 1.242 66 Q HN 0.672 nan 8.270 nan 0.000 0.453 67 V N 3.960 124.012 119.914 0.230 0.000 2.481 67 V HA 0.280 4.399 4.120 -0.001 0.000 0.286 67 V C -0.801 175.460 176.094 0.279 0.000 1.042 67 V CA -0.475 61.992 62.300 0.279 0.000 0.928 67 V CB 1.240 33.292 31.823 0.380 0.000 0.986 67 V HN 0.797 nan 8.190 nan 0.000 0.462 68 H N 3.893 123.037 119.070 0.124 0.000 3.177 68 H HA 0.486 5.041 4.556 -0.001 0.000 0.314 68 H C -1.589 173.756 175.328 0.029 0.000 1.059 68 H CA -0.312 55.791 56.048 0.091 0.000 1.515 68 H CB 0.642 30.416 29.762 0.020 0.000 1.672 68 H HN 0.596 nan 8.280 nan 0.000 0.514 69 Y N 3.528 123.729 120.300 -0.165 0.000 2.342 69 Y HA 0.444 4.994 4.550 -0.001 0.000 0.334 69 Y C 0.399 176.205 175.900 -0.157 0.000 1.067 69 Y CA -0.717 57.330 58.100 -0.088 0.000 1.128 69 Y CB 1.376 39.798 38.460 -0.063 0.000 1.200 69 Y HN 0.433 nan 8.280 nan 0.000 0.464 70 R N 4.654 125.196 120.500 0.070 0.000 2.721 70 R HA 0.216 4.555 4.340 -0.001 0.000 0.272 70 R C -0.593 175.750 176.300 0.071 0.000 1.721 70 R CA -0.124 56.010 56.100 0.057 0.000 1.325 70 R CB 0.478 30.839 30.300 0.103 0.000 1.271 70 R HN 0.826 nan 8.270 nan 0.000 0.556 71 M N 0.727 120.376 119.600 0.082 0.000 2.502 71 M HA 0.080 4.560 4.480 -0.001 0.000 0.243 71 M C 0.492 176.819 176.300 0.045 0.000 1.130 71 M CA 0.266 55.611 55.300 0.075 0.000 1.055 71 M CB -0.616 32.038 32.600 0.091 0.000 1.457 71 M HN 0.585 nan 8.290 nan 0.000 0.488 72 C N 3.130 122.452 119.300 0.037 0.000 4.067 72 C HA -0.126 4.333 4.460 -0.001 0.000 0.305 72 C C 0.152 175.154 174.990 0.020 0.000 1.305 72 C CA -0.302 58.732 59.018 0.026 0.000 2.111 72 C CB -2.978 24.777 27.740 0.025 0.000 1.339 72 C HN 0.701 nan 8.230 nan 0.000 0.668 73 Q N -0.832 118.978 119.800 0.017 0.000 2.398 73 Q HA -0.155 4.185 4.340 -0.001 0.000 0.355 73 Q C 0.588 176.595 176.000 0.011 0.000 1.334 73 Q CA 1.694 57.503 55.803 0.010 0.000 0.993 73 Q CB -1.360 27.382 28.738 0.008 0.000 1.112 73 Q HN 1.637 nan 8.270 nan 0.000 0.305 74 S N 0.000 115.707 115.700 0.011 0.000 0.000 74 S HA 0.000 4.470 4.470 -0.001 0.000 0.000 74 S CA 0.000 58.207 58.200 0.012 0.000 0.000 74 S CB 0.000 63.204 63.200 0.007 0.000 0.000 74 S HN 0.000 nan 8.310 nan 0.000 0.000