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 3g5o_1_B DATA FIRST_RESID 16 DATA SEQUENCE VPYTVRFTTT ARRDLHKLPP RILAAVVEFA FGDLSREPLR VGKPLRRELA DATA SEQUENCE GTFSARRGTY RLLYRIDDEH TTVVILRVDH R 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.173 176.094 0.132 0.000 1.182 16 V CA 0.000 62.347 62.300 0.078 0.000 1.235 16 V CB 0.000 31.848 31.823 0.041 0.000 1.184 17 P HA 0.266 nan 4.420 nan 0.000 0.271 17 P C -1.062 176.381 177.300 0.237 0.000 1.216 17 P CA 0.279 63.452 63.100 0.122 0.000 0.776 17 P CB 0.471 32.206 31.700 0.060 0.000 0.881 18 Y N 0.054 120.330 120.300 -0.039 0.000 2.326 18 Y HA 0.070 4.619 4.550 -0.001 0.000 0.333 18 Y C 1.487 177.378 175.900 -0.015 0.000 1.240 18 Y CA -0.503 57.577 58.100 -0.033 0.000 1.365 18 Y CB 0.857 39.281 38.460 -0.061 0.000 1.289 18 Y HN 0.251 nan 8.280 nan 0.000 0.548 19 T N 3.267 117.873 114.554 0.088 0.000 2.737 19 T HA 0.220 4.569 4.350 -0.001 0.000 0.296 19 T C -0.341 174.417 174.700 0.097 0.000 0.922 19 T CA -0.484 61.661 62.100 0.075 0.000 1.079 19 T CB 0.034 68.917 68.868 0.025 0.000 0.892 19 T HN 0.224 nan 8.240 nan 0.000 0.514 20 V N 6.192 126.195 119.914 0.148 0.000 2.439 20 V HA 0.515 4.634 4.120 -0.001 0.000 0.282 20 V C 0.303 176.530 176.094 0.223 0.000 1.039 20 V CA -0.734 61.626 62.300 0.100 0.000 0.913 20 V CB 1.023 32.830 31.823 -0.028 0.000 0.983 20 V HN 0.685 nan 8.190 nan 0.000 0.460 21 R N 3.324 123.869 120.500 0.074 0.000 2.750 21 R HA 0.559 4.898 4.340 -0.001 0.000 0.281 21 R C -1.441 174.866 176.300 0.013 0.000 0.972 21 R CA -0.598 55.591 56.100 0.150 0.000 0.912 21 R CB 2.122 32.478 30.300 0.093 0.000 1.187 21 R HN 0.521 nan 8.270 nan 0.000 0.464 22 F N 0.863 120.871 119.950 0.097 0.000 2.436 22 F HA 0.220 4.746 4.527 -0.001 0.000 0.340 22 F C 1.243 177.081 175.800 0.064 0.000 1.113 22 F CA -0.410 57.628 58.000 0.064 0.000 1.022 22 F CB 1.676 40.715 39.000 0.065 0.000 1.128 22 F HN 0.462 nan 8.300 nan 0.000 0.466 23 T N -0.940 113.725 114.554 0.186 0.000 2.856 23 T HA 0.033 4.382 4.350 -0.001 0.000 0.306 23 T C 1.268 176.069 174.700 0.168 0.000 1.062 23 T CA -0.425 61.763 62.100 0.146 0.000 1.083 23 T CB 0.924 69.854 68.868 0.104 0.000 0.984 23 T HN 0.680 nan 8.240 nan 0.000 0.542 24 T N 2.086 116.713 114.554 0.121 0.000 2.699 24 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 24 T C 2.162 176.930 174.700 0.113 0.000 1.036 24 T CA 2.114 64.279 62.100 0.108 0.000 1.147 24 T CB -0.928 67.986 68.868 0.078 0.000 0.862 24 T HN 0.833 nan 8.240 nan 0.000 0.446 25 T N 1.911 116.528 114.554 0.105 0.000 2.684 25 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 25 T C 2.393 177.170 174.700 0.129 0.000 1.036 25 T CA 1.319 63.480 62.100 0.101 0.000 1.148 25 T CB -0.573 68.345 68.868 0.084 0.000 0.863 25 T HN 0.477 nan 8.240 nan 0.000 0.436 26 A N 1.250 124.171 122.820 0.168 0.000 1.969 26 A HA -0.023 4.297 4.320 -0.001 0.000 0.218 26 A C 2.282 180.008 177.584 0.236 0.000 1.169 26 A CA 1.498 53.674 52.037 0.231 0.000 0.635 26 A CB -0.548 18.631 19.000 0.299 0.000 0.810 26 A HN 0.406 nan 8.150 nan 0.000 0.445 27 R N -0.287 120.332 120.500 0.200 0.000 2.091 27 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 27 R C 2.356 178.726 176.300 0.117 0.000 1.136 27 R CA 1.548 57.699 56.100 0.084 0.000 0.959 27 R CB -0.262 30.089 30.300 0.085 0.000 0.856 27 R HN 0.509 nan 8.270 nan 0.000 0.437 28 R N 0.234 120.826 120.500 0.153 0.000 2.103 28 R HA -0.151 4.188 4.340 -0.001 0.000 0.242 28 R C 1.766 178.149 176.300 0.139 0.000 1.142 28 R CA 1.801 57.997 56.100 0.160 0.000 0.960 28 R CB -0.307 30.055 30.300 0.105 0.000 0.858 28 R HN 0.342 nan 8.270 nan 0.000 0.439 29 D N 0.702 121.171 120.400 0.114 0.000 2.117 29 D HA -0.136 4.504 4.640 -0.001 0.000 0.197 29 D C 1.988 178.324 176.300 0.061 0.000 0.987 29 D CA 0.951 55.011 54.000 0.099 0.000 0.829 29 D CB -0.205 40.666 40.800 0.119 0.000 0.961 29 D HN 0.188 nan 8.370 nan 0.000 0.460 30 L N 0.373 121.600 121.223 0.006 0.000 2.079 30 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 30 L C 2.364 179.151 176.870 -0.138 0.000 1.081 30 L CA 1.048 55.814 54.840 -0.122 0.000 0.752 30 L CB -0.458 41.432 42.059 -0.282 0.000 0.896 30 L HN 0.206 nan 8.230 nan 0.000 0.433 31 H N 0.347 119.397 119.070 -0.033 0.000 2.521 31 H HA -0.079 4.476 4.556 -0.001 0.000 0.286 31 H C 1.693 177.015 175.328 -0.011 0.000 1.034 31 H CA 1.000 57.033 56.048 -0.025 0.000 1.278 31 H CB 0.227 29.981 29.762 -0.015 0.000 1.386 31 H HN 0.366 nan 8.280 nan 0.000 0.567 32 K N 0.440 120.901 120.400 0.102 0.000 2.404 32 K HA 0.160 4.479 4.320 -0.001 0.000 0.194 32 K C 0.301 176.935 176.600 0.056 0.000 1.023 32 K CA -0.053 56.283 56.287 0.081 0.000 1.094 32 K CB 0.677 33.229 32.500 0.087 0.000 0.841 32 K HN 0.095 nan 8.250 nan 0.000 0.523 33 L N 2.740 123.965 121.223 0.004 0.000 2.350 33 L HA 0.237 4.576 4.340 -0.001 0.000 0.275 33 L C -2.140 174.689 176.870 -0.067 0.000 1.099 33 L CA -2.337 52.469 54.840 -0.057 0.000 0.808 33 L CB 0.126 42.098 42.059 -0.145 0.000 1.149 33 L HN -0.162 nan 8.230 nan 0.000 0.442 34 P HA 0.004 nan 4.420 nan 0.000 0.265 34 P C -2.006 175.237 177.300 -0.095 0.000 1.187 34 P CA -0.933 62.126 63.100 -0.068 0.000 0.766 34 P CB -0.066 31.593 31.700 -0.067 0.000 0.820 35 P HA -0.124 nan 4.420 nan 0.000 0.218 35 P C 1.273 178.530 177.300 -0.073 0.000 1.148 35 P CA 1.571 64.632 63.100 -0.065 0.000 0.822 35 P CB 0.151 31.828 31.700 -0.039 0.000 0.784 36 R N -0.842 119.619 120.500 -0.064 0.000 2.092 36 R HA -0.030 4.309 4.340 -0.001 0.000 0.231 36 R C 2.326 178.576 176.300 -0.083 0.000 1.119 36 R CA 0.989 57.056 56.100 -0.054 0.000 0.970 36 R CB -0.538 29.743 30.300 -0.031 0.000 0.864 36 R HN 0.168 nan 8.270 nan 0.000 0.440 37 I N 0.706 121.190 120.570 -0.143 0.000 2.286 37 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 37 I C 2.294 178.257 176.117 -0.257 0.000 1.104 37 I CA 0.820 61.991 61.300 -0.215 0.000 1.397 37 I CB -1.113 36.639 38.000 -0.413 0.000 1.072 37 I HN 0.169 nan 8.210 nan 0.000 0.417 38 L N 1.942 123.035 121.223 -0.217 0.000 2.013 38 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 38 L C 2.531 179.302 176.870 -0.166 0.000 1.073 38 L CA 2.442 57.160 54.840 -0.204 0.000 0.753 38 L CB -0.878 41.081 42.059 -0.168 0.000 0.890 38 L HN 0.180 nan 8.230 nan 0.000 0.432 39 A N -0.726 122.026 122.820 -0.112 0.000 1.969 39 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 39 A C 2.421 179.982 177.584 -0.038 0.000 1.169 39 A CA 1.626 53.627 52.037 -0.061 0.000 0.635 39 A CB -1.060 17.919 19.000 -0.035 0.000 0.810 39 A HN 0.634 nan 8.150 nan 0.000 0.445 40 A N -0.583 122.200 122.820 -0.061 0.000 1.897 40 A HA 0.069 4.389 4.320 -0.001 0.000 0.215 40 A C 2.202 179.777 177.584 -0.015 0.000 1.181 40 A CA 1.544 53.585 52.037 0.007 0.000 0.620 40 A CB -0.855 18.177 19.000 0.053 0.000 0.821 40 A HN 0.327 nan 8.150 nan 0.000 0.443 41 V N -0.249 119.490 119.914 -0.291 0.000 2.287 41 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 41 V C 2.596 178.674 176.094 -0.026 0.000 1.053 41 V CA 2.123 64.215 62.300 -0.346 0.000 1.027 41 V CB -0.789 30.729 31.823 -0.508 0.000 0.646 41 V HN 0.368 nan 8.190 nan 0.000 0.447 42 V N -0.182 119.708 119.914 -0.040 0.000 2.343 42 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 42 V C 2.595 178.770 176.094 0.135 0.000 1.051 42 V CA 1.915 64.246 62.300 0.052 0.000 1.036 42 V CB -0.643 31.226 31.823 0.077 0.000 0.654 42 V HN 0.571 nan 8.190 nan 0.000 0.451 43 E N -0.538 119.738 120.200 0.126 0.000 2.106 43 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 43 E C 2.002 178.696 176.600 0.158 0.000 0.984 43 E CA 1.306 57.795 56.400 0.149 0.000 0.806 43 E CB -0.393 29.381 29.700 0.123 0.000 0.750 43 E HN 0.645 nan 8.360 nan 0.000 0.458 44 F N 1.785 121.755 119.950 0.033 0.000 2.084 44 F HA -0.073 4.454 4.527 -0.001 0.000 0.296 44 F C 2.301 178.059 175.800 -0.070 0.000 1.111 44 F CA 1.405 59.420 58.000 0.026 0.000 1.224 44 F CB -0.534 38.544 39.000 0.130 0.000 0.991 44 F HN -0.027 nan 8.300 nan 0.000 0.471 45 A N -0.087 122.554 122.820 -0.297 0.000 1.917 45 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 45 A C 1.740 178.925 177.584 -0.666 0.000 1.182 45 A CA 1.966 53.621 52.037 -0.637 0.000 0.633 45 A CB -1.464 17.174 19.000 -0.603 0.000 0.819 45 A HN 0.439 nan 8.150 nan 0.000 0.448 46 F N -1.006 118.900 119.950 -0.073 0.000 2.693 46 F HA 0.358 4.885 4.527 -0.001 0.000 0.303 46 F C 1.718 177.469 175.800 -0.082 0.000 1.097 46 F CA -0.092 57.873 58.000 -0.059 0.000 1.330 46 F CB -0.122 38.879 39.000 0.002 0.000 1.067 46 F HN 0.260 nan 8.300 nan 0.000 0.565 47 G N -0.322 108.457 108.800 -0.035 0.000 2.694 47 G HA2 0.016 3.975 3.960 -0.001 0.000 0.212 47 G HA3 0.016 3.975 3.960 -0.001 0.000 0.212 47 G C 0.854 175.669 174.900 -0.142 0.000 2.030 47 G CA 0.027 45.105 45.100 -0.037 0.000 0.731 47 G HN -0.010 nan 8.290 nan 0.000 0.795 48 D N 0.263 120.560 120.400 -0.171 0.000 2.149 48 D HA -0.096 4.543 4.640 -0.001 0.000 0.198 48 D C 2.410 178.487 176.300 -0.372 0.000 0.990 48 D CA 0.638 54.538 54.000 -0.168 0.000 0.839 48 D CB -0.152 40.677 40.800 0.048 0.000 0.948 48 D HN 0.111 nan 8.370 nan 0.000 0.460 49 L N 0.596 121.332 121.223 -0.811 0.000 2.046 49 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 49 L C 2.241 178.830 176.870 -0.470 0.000 1.077 49 L CA 1.549 55.903 54.840 -0.810 0.000 0.747 49 L CB -0.802 40.563 42.059 -1.155 0.000 0.896 49 L HN -0.097 nan 8.230 nan 0.000 0.432 50 S N -1.007 114.486 115.700 -0.345 0.000 2.399 50 S HA -0.161 4.308 4.470 -0.001 0.000 0.231 50 S C 2.184 176.700 174.600 -0.139 0.000 1.022 50 S CA 1.161 59.262 58.200 -0.165 0.000 0.983 50 S CB -0.177 62.996 63.200 -0.045 0.000 0.803 50 S HN 0.531 nan 8.310 nan 0.000 0.480 51 R N 0.337 120.744 120.500 -0.156 0.000 2.075 51 R HA 0.150 4.489 4.340 -0.001 0.000 0.226 51 R C 0.272 176.469 176.300 -0.171 0.000 1.114 51 R CA 1.116 57.145 56.100 -0.118 0.000 0.972 51 R CB 0.082 30.337 30.300 -0.076 0.000 0.869 51 R HN 0.459 nan 8.270 nan 0.000 0.437 52 E N -0.046 120.036 120.200 -0.198 0.000 3.626 52 E HA 0.125 4.474 4.350 -0.001 0.000 0.245 52 E C -2.240 174.239 176.600 -0.201 0.000 1.236 52 E CA -1.222 55.063 56.400 -0.191 0.000 1.072 52 E CB 1.616 31.256 29.700 -0.100 0.000 1.309 52 E HN 0.116 nan 8.360 nan 0.000 0.400 53 P HA -0.105 nan 4.420 nan 0.000 0.226 53 P C 1.041 178.268 177.300 -0.123 0.000 1.153 53 P CA 0.731 63.685 63.100 -0.244 0.000 0.777 53 P CB 0.464 31.962 31.700 -0.337 0.000 0.794 54 L N -1.215 119.909 121.223 -0.165 0.000 2.477 54 L HA 0.166 4.506 4.340 -0.001 0.000 0.220 54 L C 2.888 179.772 176.870 0.024 0.000 1.106 54 L CA 0.364 55.159 54.840 -0.075 0.000 0.851 54 L CB -0.323 41.688 42.059 -0.080 0.000 0.994 54 L HN -0.111 nan 8.230 nan 0.000 0.462 55 R N 0.245 120.746 120.500 0.001 0.000 2.090 55 R HA -0.056 4.283 4.340 -0.001 0.000 0.219 55 R C 2.053 178.399 176.300 0.078 0.000 1.100 55 R CA 1.103 57.223 56.100 0.033 0.000 0.991 55 R CB 0.162 30.465 30.300 0.006 0.000 0.893 55 R HN 0.261 nan 8.270 nan 0.000 0.443 56 V N -1.964 118.012 119.914 0.103 0.000 3.461 56 V HA 0.359 4.478 4.120 -0.001 0.000 0.267 56 V C 0.642 176.876 176.094 0.233 0.000 1.186 56 V CA 0.714 63.123 62.300 0.181 0.000 1.154 56 V CB -0.012 31.991 31.823 0.301 0.000 0.802 56 V HN 0.272 nan 8.190 nan 0.000 0.474 57 G N -0.517 108.443 108.800 0.266 0.000 2.733 57 G HA2 0.664 4.623 3.960 -0.001 0.000 0.288 57 G HA3 0.664 4.623 3.960 -0.001 0.000 0.288 57 G C -1.443 173.630 174.900 0.288 0.000 1.373 57 G CA -0.933 44.370 45.100 0.338 0.000 0.895 57 G HN 0.067 nan 8.290 nan 0.000 0.479 58 K N 0.655 121.200 120.400 0.242 0.000 2.426 58 K HA 0.489 4.809 4.320 -0.001 0.000 0.251 58 K C -2.782 173.786 176.600 -0.054 0.000 0.941 58 K CA -1.808 54.565 56.287 0.143 0.000 0.808 58 K CB 2.916 35.441 32.500 0.042 0.000 1.265 58 K HN 0.289 nan 8.250 nan 0.000 0.432 59 P HA 0.224 nan 4.420 nan 0.000 0.276 59 P C -0.212 176.810 177.300 -0.464 0.000 1.230 59 P CA -0.242 62.314 63.100 -0.907 0.000 0.776 59 P CB 0.695 31.960 31.700 -0.726 0.000 0.888 60 L N 3.267 124.218 121.223 -0.454 0.000 2.431 60 L HA 0.506 4.845 4.340 -0.001 0.000 0.260 60 L C 1.260 178.008 176.870 -0.204 0.000 1.098 60 L CA -0.880 53.811 54.840 -0.249 0.000 0.800 60 L CB 0.418 42.362 42.059 -0.191 0.000 1.210 60 L HN 0.302 nan 8.230 nan 0.000 0.465 61 R N 0.569 120.990 120.500 -0.132 0.000 2.960 61 R HA 0.599 4.939 4.340 -0.001 0.000 0.249 61 R C -0.058 176.196 176.300 -0.076 0.000 1.192 61 R CA -0.915 55.125 56.100 -0.101 0.000 1.035 61 R CB 1.027 31.279 30.300 -0.079 0.000 1.234 61 R HN 0.559 nan 8.270 nan 0.000 0.493 62 R N 0.730 121.194 120.500 -0.060 0.000 3.910 62 R HA -0.269 4.070 4.340 -0.001 0.000 0.415 62 R C 1.213 177.486 176.300 -0.044 0.000 0.241 62 R CA 1.959 58.033 56.100 -0.044 0.000 1.327 62 R CB -1.478 28.800 30.300 -0.037 0.000 1.012 62 R HN 0.974 nan 8.270 nan 0.000 0.557 63 E N 2.012 122.191 120.200 -0.036 0.000 2.478 63 E HA -0.026 4.323 4.350 -0.001 0.000 0.198 63 E C 1.497 178.075 176.600 -0.037 0.000 1.046 63 E CA 1.090 57.472 56.400 -0.031 0.000 0.870 63 E CB -0.154 29.534 29.700 -0.021 0.000 0.818 63 E HN 0.520 nan 8.360 nan 0.000 0.527 64 L N 1.112 122.304 121.223 -0.051 0.000 2.592 64 L HA 0.276 4.615 4.340 -0.001 0.000 0.227 64 L C 1.042 177.853 176.870 -0.099 0.000 1.127 64 L CA -0.370 54.431 54.840 -0.065 0.000 0.884 64 L CB -0.095 41.923 42.059 -0.069 0.000 1.065 64 L HN 0.090 nan 8.230 nan 0.000 0.457 65 A N 0.275 123.038 122.820 -0.095 0.000 2.561 65 A HA 0.342 4.662 4.320 -0.001 0.000 0.234 65 A C 1.455 178.972 177.584 -0.111 0.000 1.055 65 A CA 0.960 52.925 52.037 -0.121 0.000 0.756 65 A CB -0.136 18.813 19.000 -0.085 0.000 0.986 65 A HN 0.602 nan 8.150 nan 0.000 0.505 66 G N 0.953 109.661 108.800 -0.155 0.000 2.213 66 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.236 66 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.236 66 G C 0.563 175.418 174.900 -0.075 0.000 0.991 66 G CA 1.067 46.116 45.100 -0.085 0.000 0.629 66 G HN 2.265 nan 8.290 nan 0.000 0.517 67 T N -1.800 112.645 114.554 -0.182 0.000 2.940 67 T HA 0.820 5.170 4.350 -0.001 0.000 0.288 67 T C -0.590 173.865 174.700 -0.408 0.000 1.045 67 T CA -0.888 61.133 62.100 -0.133 0.000 1.018 67 T CB 2.562 71.383 68.868 -0.079 0.000 1.151 67 T HN 0.497 nan 8.240 nan 0.000 0.529 68 F N -0.113 119.580 119.950 -0.428 0.000 2.588 68 F HA 0.660 5.186 4.527 -0.001 0.000 0.310 68 F C 0.216 175.709 175.800 -0.512 0.000 1.082 68 F CA -0.835 56.818 58.000 -0.578 0.000 0.929 68 F CB 2.716 41.049 39.000 -1.111 0.000 1.254 68 F HN 0.725 nan 8.300 nan 0.000 0.455 69 S N 1.643 117.314 115.700 -0.049 0.000 2.502 69 S HA 0.861 5.330 4.470 -0.001 0.000 0.304 69 S C -1.129 173.623 174.600 0.254 0.000 1.097 69 S CA -0.424 57.839 58.200 0.104 0.000 1.045 69 S CB 1.132 64.361 63.200 0.048 0.000 1.019 69 S HN 0.811 nan 8.310 nan 0.000 0.481 70 A N 4.688 127.744 122.820 0.393 0.000 2.287 70 A HA 0.660 4.980 4.320 -0.001 0.000 0.317 70 A C -0.177 177.446 177.584 0.065 0.000 1.220 70 A CA -0.741 51.476 52.037 0.299 0.000 0.835 70 A CB 0.620 19.906 19.000 0.477 0.000 1.180 70 A HN 0.845 nan 8.150 nan 0.000 0.500 71 R N 2.739 123.212 120.500 -0.046 0.000 2.255 71 R HA 0.500 4.839 4.340 -0.001 0.000 0.326 71 R C -0.354 175.743 176.300 -0.338 0.000 0.986 71 R CA -0.512 55.492 56.100 -0.160 0.000 0.847 71 R CB 0.509 30.755 30.300 -0.091 0.000 1.111 71 R HN 0.808 nan 8.270 nan 0.000 0.452 72 R N 1.986 122.137 120.500 -0.581 0.000 3.055 72 R HA 0.348 4.687 4.340 -0.001 0.000 0.231 72 R C 1.130 177.134 176.300 -0.494 0.000 1.443 72 R CA -0.349 55.318 56.100 -0.720 0.000 1.063 72 R CB -0.036 29.448 30.300 -1.360 0.000 1.514 72 R HN 0.777 nan 8.270 nan 0.000 0.510 73 G N -0.557 108.016 108.800 -0.378 0.000 2.459 73 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 73 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 73 G C 1.055 175.889 174.900 -0.110 0.000 1.183 73 G CA 1.662 46.658 45.100 -0.173 0.000 0.776 73 G HN 0.489 nan 8.290 nan 0.000 0.552 74 T N -1.147 113.373 114.554 -0.058 0.000 3.044 74 T HA 0.433 4.783 4.350 -0.001 0.000 0.260 74 T C -0.334 174.534 174.700 0.280 0.000 1.019 74 T CA -0.184 62.003 62.100 0.145 0.000 0.921 74 T CB -0.028 69.000 68.868 0.267 0.000 1.053 74 T HN 0.456 nan 8.240 nan 0.000 0.533 75 Y N -1.221 119.118 120.300 0.065 0.000 2.670 75 Y HA 0.791 5.340 4.550 -0.001 0.000 0.334 75 Y C -1.219 174.694 175.900 0.022 0.000 1.185 75 Y CA -1.780 56.368 58.100 0.080 0.000 1.053 75 Y CB 1.049 39.558 38.460 0.082 0.000 1.298 75 Y HN -0.237 nan 8.280 nan 0.000 0.459 76 R N 1.635 122.268 120.500 0.223 0.000 2.686 76 R HA 0.722 5.061 4.340 -0.001 0.000 0.283 76 R C -1.724 174.750 176.300 0.290 0.000 0.978 76 R CA -0.992 55.190 56.100 0.138 0.000 0.897 76 R CB 2.524 32.876 30.300 0.087 0.000 1.192 76 R HN 0.747 nan 8.270 nan 0.000 0.457 77 L N 3.321 124.721 121.223 0.296 0.000 2.346 77 L HA 0.545 4.884 4.340 -0.001 0.000 0.276 77 L C -0.950 176.130 176.870 0.350 0.000 1.006 77 L CA -1.166 53.865 54.840 0.319 0.000 0.817 77 L CB 1.756 44.010 42.059 0.325 0.000 1.272 77 L HN 0.321 nan 8.230 nan 0.000 0.421 78 L N 4.312 125.702 121.223 0.277 0.000 2.313 78 L HA 0.591 4.930 4.340 -0.001 0.000 0.283 78 L C -0.936 176.101 176.870 0.280 0.000 1.013 78 L CA -0.104 54.867 54.840 0.220 0.000 0.816 78 L CB 1.114 43.245 42.059 0.120 0.000 1.236 78 L HN 0.486 nan 8.230 nan 0.000 0.419 79 Y N 2.068 122.426 120.300 0.098 0.000 2.670 79 Y HA 0.777 5.326 4.550 -0.001 0.000 0.334 79 Y C -1.011 174.981 175.900 0.155 0.000 1.185 79 Y CA -1.391 56.749 58.100 0.067 0.000 1.053 79 Y CB 1.261 39.712 38.460 -0.014 0.000 1.298 79 Y HN 0.474 nan 8.280 nan 0.000 0.459 80 R N 1.338 121.978 120.500 0.234 0.000 2.832 80 R HA 0.748 5.087 4.340 -0.001 0.000 0.271 80 R C -1.460 174.964 176.300 0.207 0.000 0.996 80 R CA -1.028 55.195 56.100 0.204 0.000 0.977 80 R CB 2.381 32.771 30.300 0.150 0.000 1.168 80 R HN 0.729 nan 8.270 nan 0.000 0.482 81 I N 1.070 121.722 120.570 0.137 0.000 2.418 81 I HA 0.153 4.322 4.170 -0.001 0.000 0.287 81 I C -0.840 175.358 176.117 0.136 0.000 1.008 81 I CA -0.637 60.717 61.300 0.090 0.000 1.104 81 I CB 1.924 39.827 38.000 -0.162 0.000 1.264 81 I HN 0.439 nan 8.210 nan 0.000 0.438 82 D N 5.939 126.422 120.400 0.137 0.000 2.473 82 D HA 0.153 4.792 4.640 -0.001 0.000 0.226 82 D C 0.519 176.836 176.300 0.029 0.000 1.089 82 D CA -0.214 53.845 54.000 0.099 0.000 0.883 82 D CB 0.986 41.865 40.800 0.132 0.000 1.029 82 D HN 0.392 nan 8.370 nan 0.000 0.517 83 D N 2.491 122.917 120.400 0.045 0.000 2.117 83 D HA -0.172 4.467 4.640 -0.001 0.000 0.198 83 D C 1.422 177.639 176.300 -0.139 0.000 0.982 83 D CA 0.688 54.692 54.000 0.007 0.000 0.828 83 D CB 0.270 41.117 40.800 0.078 0.000 0.967 83 D HN 0.675 nan 8.370 nan 0.000 0.464 84 E N 0.126 120.217 120.200 -0.181 0.000 2.097 84 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 84 E C 0.695 177.014 176.600 -0.469 0.000 1.000 84 E CA 1.229 57.416 56.400 -0.354 0.000 0.804 84 E CB 0.010 29.408 29.700 -0.504 0.000 0.740 84 E HN 0.470 nan 8.360 nan 0.000 0.454 85 H N -1.067 117.934 119.070 -0.115 0.000 2.528 85 H HA 0.122 4.677 4.556 -0.001 0.000 0.282 85 H C -0.180 174.996 175.328 -0.254 0.000 1.097 85 H CA 0.556 56.521 56.048 -0.138 0.000 1.121 85 H CB 0.813 30.524 29.762 -0.084 0.000 1.590 85 H HN 0.160 nan 8.280 nan 0.000 0.553 86 T N -1.071 113.249 114.554 -0.391 0.000 3.708 86 T HA -0.246 4.104 4.350 -0.001 0.000 0.375 86 T C 0.038 174.306 174.700 -0.719 0.000 0.763 86 T CA 0.887 62.396 62.100 -0.986 0.000 1.915 86 T CB -2.416 66.011 68.868 -0.735 0.000 1.783 86 T HN 0.347 nan 8.240 nan 0.000 0.734 87 T N 0.800 115.159 114.554 -0.325 0.000 2.876 87 T HA 0.641 4.990 4.350 -0.001 0.000 0.289 87 T C -0.125 174.650 174.700 0.124 0.000 1.014 87 T CA -0.681 61.395 62.100 -0.039 0.000 0.986 87 T CB 2.071 70.942 68.868 0.006 0.000 1.021 87 T HN 0.358 nan 8.240 nan 0.000 0.458 88 V N 3.284 123.272 119.914 0.122 0.000 2.417 88 V HA 0.567 4.686 4.120 -0.001 0.000 0.291 88 V C -0.459 175.634 176.094 -0.001 0.000 1.024 88 V CA -0.646 61.698 62.300 0.074 0.000 0.861 88 V CB 1.801 33.588 31.823 -0.060 0.000 0.985 88 V HN 0.699 nan 8.190 nan 0.000 0.436 89 V N 6.302 126.239 119.914 0.039 0.000 2.448 89 V HA 0.500 4.620 4.120 -0.001 0.000 0.295 89 V C -0.146 175.939 176.094 -0.016 0.000 1.025 89 V CA -0.501 61.795 62.300 -0.007 0.000 0.859 89 V CB 1.829 33.675 31.823 0.039 0.000 0.988 89 V HN 0.675 nan 8.190 nan 0.000 0.431 90 I N 5.344 125.801 120.570 -0.189 0.000 2.342 90 I HA 0.264 4.433 4.170 -0.001 0.000 0.291 90 I C 0.906 177.007 176.117 -0.027 0.000 1.010 90 I CA -0.137 61.050 61.300 -0.188 0.000 1.308 90 I CB 1.301 38.903 38.000 -0.664 0.000 1.400 90 I HN 0.569 nan 8.210 nan 0.000 0.488 91 L N 4.909 126.170 121.223 0.063 0.000 2.253 91 L HA 0.282 4.621 4.340 -0.001 0.000 0.205 91 L C 0.942 177.873 176.870 0.102 0.000 1.078 91 L CA 0.360 55.251 54.840 0.083 0.000 0.805 91 L CB -0.030 42.079 42.059 0.084 0.000 0.963 91 L HN 0.583 nan 8.230 nan 0.000 0.459 92 R N -0.243 120.327 120.500 0.117 0.000 2.594 92 R HA 0.558 4.897 4.340 -0.001 0.000 0.265 92 R C -1.964 174.430 176.300 0.158 0.000 1.070 92 R CA -0.423 55.755 56.100 0.130 0.000 0.909 92 R CB 2.412 32.776 30.300 0.106 0.000 1.243 92 R HN -0.234 nan 8.270 nan 0.000 0.455 93 V N 3.002 123.017 119.914 0.168 0.000 2.444 93 V HA 0.413 4.533 4.120 -0.001 0.000 0.294 93 V C -0.946 175.250 176.094 0.170 0.000 1.022 93 V CA -0.754 61.658 62.300 0.187 0.000 0.850 93 V CB 1.735 33.666 31.823 0.180 0.000 0.992 93 V HN 0.732 nan 8.190 nan 0.000 0.426 94 D N 1.814 122.330 120.400 0.194 0.000 2.248 94 D HA 0.594 5.234 4.640 -0.001 0.000 0.246 94 D C -0.883 175.567 176.300 0.251 0.000 1.027 94 D CA -0.108 53.997 54.000 0.174 0.000 0.853 94 D CB 1.584 42.459 40.800 0.125 0.000 1.243 94 D HN 0.793 nan 8.370 nan 0.000 0.462 95 H N 0.563 119.696 119.070 0.106 0.000 2.667 95 H HA 0.400 4.955 4.556 -0.001 0.000 0.353 95 H C -0.049 175.322 175.328 0.073 0.000 1.072 95 H CA -0.969 55.147 56.048 0.114 0.000 1.214 95 H CB 0.989 30.812 29.762 0.102 0.000 1.600 95 H HN 0.320 nan 8.280 nan 0.000 0.527 96 R N 0.000 120.306 120.500 -0.323 0.000 0.000 96 R HA 0.000 4.339 4.340 -0.001 0.000 0.000 96 R CA 0.000 55.881 56.100 -0.366 0.000 0.000 96 R CB 0.000 30.213 30.300 -0.145 0.000 0.000 96 R HN 0.000 nan 8.270 nan 0.000 0.000