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 1x4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAL SKRELDELKP WIEKTVKRVL GFSEPTVVTA ALNCVGKGMD DATA SEQUENCE KKKAADHLKP FLDDSTLRFV DKLFEAVEEG RSSRHSSGPS SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 S N -0.342 115.355 115.700 -0.006 0.000 2.759 2 S HA 0.782 5.246 4.470 -0.010 0.000 0.310 2 S C -0.805 173.790 174.600 -0.007 0.000 1.123 2 S CA -0.600 57.595 58.200 -0.008 0.000 0.959 2 S CB 2.638 65.834 63.200 -0.007 0.000 1.172 2 S HN 0.408 8.716 8.310 -0.004 0.000 0.539 3 S N -0.452 115.242 115.700 -0.011 0.000 2.607 3 S HA 0.230 4.696 4.470 -0.007 0.000 0.303 3 S C -0.537 174.057 174.600 -0.010 0.000 1.086 3 S CA -0.144 58.049 58.200 -0.011 0.000 0.995 3 S CB 0.710 63.900 63.200 -0.016 0.000 1.084 3 S HN 0.294 8.596 8.310 -0.015 0.000 0.507 4 G N 2.121 110.917 108.800 -0.007 0.000 2.783 4 G HA2 0.165 4.128 3.960 0.004 0.000 0.182 4 G HA3 0.165 4.127 3.960 0.002 0.000 0.182 4 G C -1.427 173.470 174.900 -0.006 0.000 1.516 4 G CA -0.400 44.699 45.100 -0.001 0.000 1.079 4 G HN 0.157 8.443 8.290 -0.007 0.000 0.573 5 S N -1.486 114.215 115.700 0.002 0.000 2.399 5 S HA 0.274 4.732 4.470 -0.021 0.000 0.215 5 S C -0.299 174.299 174.600 -0.003 0.000 1.456 5 S CA -0.221 57.978 58.200 -0.001 0.000 1.199 5 S CB 0.611 63.828 63.200 0.027 0.000 1.063 5 S HN -0.114 8.201 8.310 0.008 0.000 0.476 6 S N 4.808 120.499 115.700 -0.015 0.000 2.691 6 S HA 0.078 4.545 4.470 -0.004 0.000 0.241 6 S C -0.205 174.384 174.600 -0.019 0.000 1.077 6 S CA 0.453 58.646 58.200 -0.012 0.000 0.900 6 S CB 0.847 64.040 63.200 -0.012 0.000 0.805 6 S HN 0.561 8.857 8.310 -0.024 0.000 0.529 7 G N 0.442 109.221 108.800 -0.034 0.000 3.175 7 G HA2 -0.118 3.812 3.960 -0.051 0.000 0.235 7 G HA3 -0.118 3.823 3.960 -0.032 0.000 0.235 7 G C -0.397 174.471 174.900 -0.054 0.000 3.842 7 G CA -0.001 45.074 45.100 -0.043 0.000 0.513 7 G HN -0.512 7.755 8.290 -0.039 0.000 0.341 8 M N 3.309 122.866 119.600 -0.071 0.000 2.084 8 M HA -0.227 4.213 4.480 -0.066 0.000 0.259 8 M C -0.208 176.041 176.300 -0.085 0.000 1.072 8 M CA 1.805 57.058 55.300 -0.079 0.000 1.107 8 M CB 0.387 32.929 32.600 -0.096 0.000 1.299 8 M HN 0.023 8.265 8.290 -0.080 0.000 0.413 9 A N -3.239 119.523 122.820 -0.096 0.000 2.434 9 A HA -0.276 4.218 4.320 -0.093 -0.231 0.686 9 A C -1.236 176.289 177.584 -0.098 0.000 0.139 9 A CA 0.225 52.208 52.037 -0.090 0.000 0.029 9 A CB -0.212 18.747 19.000 -0.069 0.000 3.971 9 A HN -0.028 8.057 8.150 -0.109 0.000 0.548 10 L N 2.125 123.289 121.223 -0.098 0.000 2.344 10 L HA 0.146 4.567 4.340 -0.111 -0.147 0.272 10 L C -0.088 176.735 176.870 -0.079 0.000 1.035 10 L CA -0.868 53.914 54.840 -0.098 0.000 0.807 10 L CB 2.192 44.191 42.059 -0.100 0.000 1.237 10 L HN -0.027 8.147 8.230 -0.095 0.000 0.442 11 S N -0.379 115.274 115.700 -0.079 0.000 2.652 11 S HA 0.112 4.549 4.470 -0.056 0.000 0.270 11 S C 0.800 175.372 174.600 -0.047 0.000 1.243 11 S CA -0.789 57.375 58.200 -0.061 0.000 0.999 11 S CB 1.597 64.758 63.200 -0.065 0.000 0.973 11 S HN -0.022 8.572 8.310 -0.091 -0.338 0.544 12 K N 3.946 124.325 120.400 -0.035 0.000 2.059 12 K HA -0.435 3.872 4.320 -0.023 0.000 0.212 12 K C 1.866 178.453 176.600 -0.022 0.000 1.050 12 K CA 3.628 59.901 56.287 -0.024 0.000 0.927 12 K CB -0.128 32.362 32.500 -0.017 0.000 0.714 12 K HN 0.613 8.843 8.250 -0.034 0.000 0.447 13 R N -3.270 117.216 120.500 -0.024 0.000 2.062 13 R HA -0.181 4.151 4.340 -0.012 0.000 0.229 13 R C 1.698 177.982 176.300 -0.026 0.000 1.128 13 R CA 3.142 59.230 56.100 -0.020 0.000 0.960 13 R CB -1.019 29.270 30.300 -0.018 0.000 0.855 13 R HN 0.137 8.386 8.270 -0.028 0.004 0.432 14 E N -0.093 120.082 120.200 -0.042 0.000 2.070 14 E HA -0.282 4.037 4.350 -0.051 0.000 0.197 14 E C 2.215 178.784 176.600 -0.052 0.000 1.004 14 E CA 2.776 59.143 56.400 -0.055 0.000 0.805 14 E CB -0.515 29.137 29.700 -0.079 0.000 0.744 14 E HN -0.075 8.192 8.360 -0.047 0.065 0.451 15 L N -2.440 118.755 121.223 -0.045 0.000 2.156 15 L HA -0.261 4.050 4.340 -0.049 0.000 0.208 15 L C 1.641 178.506 176.870 -0.009 0.000 1.095 15 L CA 2.839 57.658 54.840 -0.035 0.000 0.770 15 L CB -0.014 42.027 42.059 -0.030 0.000 0.914 15 L HN 0.125 8.328 8.230 -0.046 0.000 0.439 16 D N -0.599 119.798 120.400 -0.005 0.000 2.172 16 D HA -0.368 4.281 4.640 0.015 0.000 0.196 16 D C 1.509 177.824 176.300 0.025 0.000 0.999 16 D CA 3.225 57.231 54.000 0.010 0.000 0.856 16 D CB -0.104 40.699 40.800 0.005 0.000 0.934 16 D HN -0.406 7.836 8.370 -0.014 0.119 0.453 17 E N -2.962 117.248 120.200 0.016 0.000 2.208 17 E HA -0.184 4.196 4.350 0.049 0.000 0.193 17 E C 1.548 178.191 176.600 0.073 0.000 0.988 17 E CA 1.758 58.180 56.400 0.036 0.000 0.828 17 E CB 0.202 29.907 29.700 0.008 0.000 0.763 17 E HN -0.605 7.741 8.360 -0.002 0.013 0.478 18 L N -1.287 119.962 121.223 0.042 0.000 2.131 18 L HA -0.232 4.176 4.340 0.114 0.000 0.206 18 L C 1.262 178.235 176.870 0.171 0.000 1.087 18 L CA 1.943 56.833 54.840 0.083 0.000 0.767 18 L CB 0.161 42.211 42.059 -0.014 0.000 0.917 18 L HN -0.116 7.965 8.230 0.008 0.153 0.441 19 K N -0.254 120.209 120.400 0.105 0.000 2.015 19 K HA -0.403 3.975 4.320 0.097 0.000 0.220 19 K C -0.756 175.917 176.600 0.121 0.000 1.055 19 K CA 6.042 62.387 56.287 0.098 0.000 0.951 19 K CB -2.123 30.412 32.500 0.058 0.000 0.725 19 K HN 0.243 8.534 8.250 0.067 0.000 0.449 20 P HA -0.054 4.403 4.420 0.061 0.000 0.230 20 P C 0.224 177.599 177.300 0.124 0.000 1.158 20 P CA 1.514 64.671 63.100 0.095 0.000 0.769 20 P CB -0.211 31.536 31.700 0.078 0.000 0.807 21 W N -1.026 120.277 121.300 0.005 0.000 2.704 21 W HA -0.053 4.607 4.660 -0.001 0.000 0.266 21 W C 0.975 177.500 176.519 0.009 0.000 1.266 21 W CA 2.698 60.043 57.345 0.001 0.000 1.377 21 W CB 1.523 30.979 29.460 -0.008 0.000 1.082 21 W HN -0.195 7.961 8.180 0.320 0.217 0.608 22 I N -0.085 120.716 120.570 0.386 0.000 2.731 22 I HA -0.432 3.980 4.170 0.403 0.000 0.260 22 I C 1.300 177.514 176.117 0.161 0.000 1.138 22 I CA 3.366 64.864 61.300 0.330 0.000 1.461 22 I CB 0.169 38.370 38.000 0.335 0.000 1.128 22 I HN 0.496 8.797 8.210 0.331 0.108 0.438 23 E N -0.463 119.800 120.200 0.104 0.000 2.160 23 E HA -0.439 3.947 4.350 0.060 0.000 0.195 23 E C 1.856 178.456 176.600 -0.000 0.000 0.991 23 E CA 3.547 59.977 56.400 0.050 0.000 0.810 23 E CB -0.149 29.573 29.700 0.037 0.000 0.742 23 E HN 0.033 8.466 8.360 0.122 0.000 0.466 24 K N -4.007 116.360 120.400 -0.054 0.000 2.076 24 K HA -0.132 4.140 4.320 -0.080 0.000 0.204 24 K C 2.034 178.546 176.600 -0.148 0.000 1.051 24 K CA 2.537 58.754 56.287 -0.117 0.000 0.949 24 K CB -0.242 32.148 32.500 -0.183 0.000 0.726 24 K HN -0.501 7.700 8.250 -0.052 0.018 0.443 25 T N 3.508 117.941 114.554 -0.203 0.000 2.622 25 T HA -0.338 3.863 4.350 -0.249 0.000 0.266 25 T C 1.830 176.529 174.700 -0.001 0.000 1.047 25 T CA 3.942 65.932 62.100 -0.183 0.000 1.159 25 T CB -0.577 68.144 68.868 -0.246 0.000 0.863 25 T HN -0.773 7.327 8.240 -0.234 0.000 0.422 26 V N 0.212 120.210 119.914 0.141 0.000 2.428 26 V HA -0.624 3.678 4.120 0.304 0.000 0.255 26 V C 1.576 177.625 176.094 -0.075 0.000 1.080 26 V CA 4.689 67.072 62.300 0.138 0.000 1.083 26 V CB -0.804 31.070 31.823 0.085 0.000 0.665 26 V HN 0.348 8.641 8.190 0.171 0.000 0.461 27 K N -1.092 119.257 120.400 -0.085 0.000 2.103 27 K HA -0.234 4.074 4.320 -0.206 -0.111 0.204 27 K C 2.067 178.579 176.600 -0.146 0.000 1.052 27 K CA 2.777 58.982 56.287 -0.136 0.000 0.945 27 K CB -0.374 32.081 32.500 -0.076 0.000 0.722 27 K HN 0.123 8.204 8.250 -0.050 0.139 0.443 28 R N -0.579 119.856 120.500 -0.107 0.000 2.119 28 R HA -0.172 4.116 4.340 -0.087 0.000 0.222 28 R C 2.159 178.411 176.300 -0.080 0.000 1.088 28 R CA 2.687 58.731 56.100 -0.092 0.000 0.984 28 R CB -0.249 29.994 30.300 -0.096 0.000 0.884 28 R HN 0.007 8.101 8.270 -0.096 0.119 0.447 29 V N -1.219 118.662 119.914 -0.055 0.000 2.307 29 V HA -0.317 3.805 4.120 0.003 0.000 0.245 29 V C 1.957 177.988 176.094 -0.106 0.000 1.045 29 V CA 3.909 66.203 62.300 -0.010 0.000 1.024 29 V CB 0.312 32.230 31.823 0.159 0.000 0.651 29 V HN 0.052 8.219 8.190 -0.038 0.000 0.449 30 L N -5.903 115.145 121.223 -0.291 0.000 2.354 30 L HA 0.007 4.163 4.340 -0.308 0.000 0.212 30 L C 0.980 177.522 176.870 -0.546 0.000 1.091 30 L CA 0.697 55.187 54.840 -0.583 0.000 0.828 30 L CB 0.605 41.859 42.059 -1.341 0.000 0.973 30 L HN -0.262 7.792 8.230 -0.294 0.000 0.461 31 G N -1.349 107.218 108.800 -0.389 0.000 2.241 31 G HA2 -0.377 3.567 3.960 -0.105 0.000 0.244 31 G HA3 -0.377 3.547 3.960 -0.060 0.000 0.244 31 G C -0.071 174.785 174.900 -0.074 0.000 0.998 31 G CA 1.089 46.095 45.100 -0.157 0.000 0.621 31 G HN 0.252 8.212 8.290 -0.359 0.114 0.519 32 F N -3.886 116.068 119.950 0.006 0.000 2.667 32 F HA 0.318 4.845 4.527 0.000 0.000 0.288 32 F C -0.987 174.813 175.800 0.000 0.000 1.086 32 F CA -2.201 55.800 58.000 0.002 0.000 1.297 32 F CB 1.205 40.206 39.000 0.002 0.000 1.059 32 F HN -0.610 6.930 8.300 -1.108 0.096 0.624 33 S N -0.898 114.650 115.700 -0.253 0.000 2.913 33 S HA -0.358 4.057 4.470 -0.185 -0.056 0.856 33 S C -1.362 173.360 174.600 0.202 0.000 0.913 33 S CA 0.838 59.003 58.200 -0.058 0.000 1.428 33 S CB 0.489 63.691 63.200 0.004 0.000 1.022 33 S HN -0.300 7.412 8.310 -0.996 0.000 0.260 34 E N 7.896 128.173 120.200 0.127 0.000 2.187 34 E HA 0.419 4.898 4.350 0.216 0.000 0.268 34 E C -0.925 175.696 176.600 0.035 0.000 0.896 34 E CA -3.628 52.873 56.400 0.168 0.000 0.766 34 E CB 1.844 31.683 29.700 0.232 0.000 1.142 34 E HN -0.068 8.290 8.360 -0.003 0.000 0.408 35 P HA -0.095 4.316 4.420 -0.016 0.000 0.216 35 P C 1.080 178.320 177.300 -0.101 0.000 1.153 35 P CA 2.389 65.475 63.100 -0.025 0.000 0.844 35 P CB 0.485 32.180 31.700 -0.009 0.000 0.787 36 T N -1.306 113.164 114.554 -0.139 0.000 2.915 36 T HA -0.261 3.894 4.350 -0.326 0.000 0.269 36 T C 1.991 176.305 174.700 -0.643 0.000 1.071 36 T CA 3.054 64.939 62.100 -0.358 0.000 1.132 36 T CB -0.418 68.293 68.868 -0.260 0.000 0.878 36 T HN 0.243 8.444 8.240 -0.065 0.000 0.479 37 V N 1.144 120.849 119.914 -0.348 0.000 2.407 37 V HA -0.420 3.454 4.120 -0.410 0.000 0.245 37 V C 1.410 177.380 176.094 -0.207 0.000 1.041 37 V CA 3.051 65.164 62.300 -0.311 0.000 1.040 37 V CB -0.150 31.535 31.823 -0.231 0.000 0.671 37 V HN -0.455 7.487 8.190 -0.184 0.138 0.455 38 V N 0.163 120.011 119.914 -0.109 0.000 2.282 38 V HA -0.629 3.543 4.120 0.086 0.000 0.249 38 V C 1.894 177.984 176.094 -0.006 0.000 1.057 38 V CA 4.929 67.230 62.300 0.001 0.000 1.032 38 V CB -0.410 31.422 31.823 0.014 0.000 0.645 38 V HN -0.593 7.533 8.190 -0.107 0.000 0.447 39 T N 0.832 115.336 114.554 -0.084 0.000 2.770 39 T HA -0.389 3.946 4.350 -0.024 0.000 0.263 39 T C 1.399 176.066 174.700 -0.055 0.000 1.039 39 T CA 5.086 67.145 62.100 -0.069 0.000 1.142 39 T CB -0.187 68.622 68.868 -0.098 0.000 0.868 39 T HN -0.749 7.405 8.240 -0.136 0.004 0.435 40 A N 0.951 123.691 122.820 -0.133 0.000 2.084 40 A HA -0.253 4.163 4.320 0.161 0.000 0.221 40 A C 1.320 178.965 177.584 0.102 0.000 1.161 40 A CA 2.851 54.922 52.037 0.057 0.000 0.653 40 A CB -0.739 18.308 19.000 0.079 0.000 0.802 40 A HN -0.516 7.445 8.150 -0.315 0.000 0.457 41 A N -1.390 121.494 122.820 0.107 0.000 1.871 41 A HA -0.214 4.274 4.320 0.280 0.000 0.211 41 A C 1.533 179.193 177.584 0.125 0.000 1.207 41 A CA 2.409 54.581 52.037 0.225 0.000 0.620 41 A CB -0.360 18.893 19.000 0.423 0.000 0.860 41 A HN -0.389 7.635 8.150 0.049 0.156 0.450 42 L N -1.617 119.654 121.223 0.081 0.000 2.129 42 L HA -0.544 3.817 4.340 0.035 0.000 0.212 42 L C 2.492 179.355 176.870 -0.010 0.000 1.087 42 L CA 3.196 58.056 54.840 0.033 0.000 0.757 42 L CB -0.535 41.539 42.059 0.025 0.000 0.896 42 L HN -0.271 8.010 8.230 0.085 0.000 0.434 43 N N -1.343 117.339 118.700 -0.029 0.000 2.135 43 N HA -0.197 4.509 4.740 -0.057 0.000 0.186 43 N C 1.869 177.323 175.510 -0.094 0.000 1.027 43 N CA 3.267 56.272 53.050 -0.075 0.000 0.849 43 N CB -0.192 38.221 38.487 -0.122 0.000 1.002 43 N HN -0.209 8.140 8.380 -0.018 0.020 0.425 44 C N -0.482 118.770 119.300 -0.080 0.000 2.396 44 C HA -0.416 4.005 4.460 -0.064 0.000 0.281 44 C C 2.025 176.983 174.990 -0.053 0.000 1.208 44 C CA 5.483 64.486 59.018 -0.025 0.000 1.754 44 C CB -0.162 27.654 27.740 0.127 0.000 2.044 44 C HN -0.616 7.503 8.230 -0.061 0.075 0.449 45 V N -3.348 116.522 119.914 -0.073 0.000 2.392 45 V HA -0.303 3.603 4.120 -0.355 0.000 0.249 45 V C 2.355 178.353 176.094 -0.160 0.000 1.059 45 V CA 2.789 64.970 62.300 -0.199 0.000 1.051 45 V CB -1.797 29.917 31.823 -0.180 0.000 0.658 45 V HN -0.531 7.658 8.190 -0.002 0.000 0.455 46 G N -0.549 108.189 108.800 -0.103 0.000 2.422 46 G HA2 -0.290 3.612 3.960 -0.097 0.000 0.218 46 G HA3 -0.290 3.692 3.960 -0.070 -0.064 0.218 46 G C 0.542 175.392 174.900 -0.083 0.000 1.140 46 G CA 1.575 46.622 45.100 -0.088 0.000 0.775 46 G HN -0.352 7.799 8.290 -0.079 0.092 0.545 47 K N 0.874 121.227 120.400 -0.079 0.000 2.500 47 K HA 0.032 4.320 4.320 -0.054 0.000 0.206 47 K C -0.027 176.535 176.600 -0.065 0.000 1.034 47 K CA -1.568 54.683 56.287 -0.061 0.000 1.179 47 K CB -0.004 32.467 32.500 -0.049 0.000 0.884 47 K HN -0.035 8.032 8.250 -0.083 0.133 0.493 48 G N -1.127 107.610 108.800 -0.104 0.000 2.244 48 G HA2 -0.436 3.412 3.960 -0.187 0.000 0.274 48 G HA3 -0.436 3.469 3.960 -0.092 0.000 0.274 48 G C 0.384 175.235 174.900 -0.083 0.000 1.002 48 G CA 1.108 46.135 45.100 -0.122 0.000 0.740 48 G HN -0.490 7.536 8.290 -0.122 0.191 0.516 49 M N -1.411 118.164 119.600 -0.041 0.000 2.203 49 M HA -0.351 4.165 4.480 0.061 0.000 0.285 49 M C -1.123 175.289 176.300 0.188 0.000 1.093 49 M CA 1.811 57.152 55.300 0.068 0.000 1.126 49 M CB 0.491 33.153 32.600 0.103 0.000 1.374 49 M HN -0.534 7.644 8.290 -0.060 0.076 0.426 50 D N -0.969 119.599 120.400 0.281 0.000 2.342 50 D HA 0.216 5.216 4.640 0.600 0.000 0.243 50 D C 0.779 177.255 176.300 0.294 0.000 1.019 50 D CA -1.389 52.843 54.000 0.385 0.000 0.864 50 D CB 2.018 42.931 40.800 0.188 0.000 1.315 50 D HN -0.086 8.404 8.370 0.199 0.000 0.468 51 K N 1.636 122.030 120.400 -0.011 0.000 2.144 51 K HA -0.480 3.348 4.320 -0.820 0.000 0.209 51 K C 1.755 178.281 176.600 -0.124 0.000 1.047 51 K CA 4.158 60.180 56.287 -0.440 0.000 0.927 51 K CB -0.381 31.834 32.500 -0.474 0.000 0.716 51 K HN 0.562 8.929 8.250 0.195 0.000 0.454 52 K N -2.474 117.912 120.400 -0.023 0.000 2.026 52 K HA -0.218 4.095 4.320 -0.011 0.000 0.208 52 K C 2.523 179.148 176.600 0.042 0.000 1.048 52 K CA 2.672 58.963 56.287 0.008 0.000 0.929 52 K CB -0.693 31.820 32.500 0.022 0.000 0.713 52 K HN 0.202 8.439 8.250 0.004 0.016 0.439 53 K N -0.536 119.911 120.400 0.079 0.000 1.980 53 K HA -0.200 4.173 4.320 0.087 0.000 0.208 53 K C 2.288 178.972 176.600 0.141 0.000 1.043 53 K CA 2.544 58.893 56.287 0.104 0.000 0.938 53 K CB -0.097 32.470 32.500 0.112 0.000 0.724 53 K HN -0.387 7.838 8.250 0.091 0.080 0.438 54 A N -0.829 122.097 122.820 0.176 0.000 1.896 54 A HA -0.331 4.123 4.320 0.222 0.000 0.220 54 A C 1.842 179.545 177.584 0.199 0.000 1.206 54 A CA 2.969 55.138 52.037 0.220 0.000 0.647 54 A CB -0.786 18.404 19.000 0.317 0.000 0.828 54 A HN 0.190 8.360 8.150 0.200 0.100 0.455 55 A N -2.321 120.564 122.820 0.108 0.000 1.896 55 A HA -0.454 3.931 4.320 0.107 0.000 0.220 55 A C 1.613 179.252 177.584 0.092 0.000 1.206 55 A CA 3.239 55.327 52.037 0.085 0.000 0.647 55 A CB -1.090 17.925 19.000 0.024 0.000 0.828 55 A HN -0.268 7.915 8.150 0.055 0.000 0.455 56 D N -3.731 116.718 120.400 0.081 0.000 2.182 56 D HA -0.264 4.382 4.640 0.010 0.000 0.201 56 D C 1.645 177.974 176.300 0.047 0.000 0.986 56 D CA 2.684 56.712 54.000 0.047 0.000 0.847 56 D CB -0.191 40.636 40.800 0.045 0.000 0.942 56 D HN -0.376 8.041 8.370 0.079 0.000 0.467 57 H N -1.405 117.699 119.070 0.057 0.000 2.470 57 H HA -0.103 4.482 4.556 0.048 0.000 0.289 57 H C 1.032 176.455 175.328 0.159 0.000 1.033 57 H CA 2.098 58.207 56.048 0.102 0.000 1.331 57 H CB 1.083 30.944 29.762 0.166 0.000 1.414 57 H HN -0.324 7.954 8.280 0.258 0.157 0.545 58 L N -3.579 117.807 121.223 0.272 0.000 2.607 58 L HA 0.090 4.729 4.340 0.498 0.000 0.228 58 L C 0.393 177.303 176.870 0.067 0.000 1.123 58 L CA 0.186 55.178 54.840 0.254 0.000 0.890 58 L CB -0.158 42.020 42.059 0.198 0.000 1.103 58 L HN -0.025 8.201 8.230 0.239 0.147 0.468 59 K N 1.875 122.257 120.400 -0.029 0.000 1.985 59 K HA -0.046 4.307 4.320 -0.025 -0.048 0.210 59 K C -0.414 176.095 176.600 -0.151 0.000 1.047 59 K CA 3.569 59.812 56.287 -0.074 0.000 0.932 59 K CB -2.001 30.450 32.500 -0.083 0.000 0.716 59 K HN -0.304 7.748 8.250 -0.016 0.188 0.439 60 P HA -0.125 4.141 4.420 -0.255 0.000 0.234 60 P C -0.474 176.575 177.300 -0.418 0.000 1.167 60 P CA 1.760 64.597 63.100 -0.438 0.000 0.763 60 P CB -0.307 30.996 31.700 -0.661 0.000 0.835 61 F N -5.925 114.005 119.950 -0.033 0.000 2.712 61 F HA 0.238 4.755 4.527 -0.018 0.000 0.297 61 F C -0.266 175.510 175.800 -0.041 0.000 1.114 61 F CA 0.503 58.482 58.000 -0.034 0.000 1.305 61 F CB 1.105 40.078 39.000 -0.044 0.000 1.086 61 F HN -0.315 7.641 8.300 -0.221 0.211 0.599 62 L N -5.261 116.018 121.223 0.093 0.000 2.658 62 L HA 0.068 4.451 4.340 0.071 0.000 0.222 62 L C -0.046 176.846 176.870 0.036 0.000 1.033 62 L CA 0.340 55.206 54.840 0.044 0.000 0.949 62 L CB 1.910 43.948 42.059 -0.035 0.000 1.698 62 L HN -0.093 7.968 8.230 0.050 0.198 0.498 63 D N -1.658 118.751 120.400 0.015 0.000 4.565 63 D HA -0.456 4.157 4.640 -0.005 0.024 0.225 63 D C 1.991 178.305 176.300 0.023 0.000 0.678 63 D CA 3.601 57.604 54.000 0.005 0.000 1.701 63 D CB -1.163 39.634 40.800 -0.006 0.000 1.028 63 D HN -0.125 8.191 8.370 0.010 0.060 0.400 64 D N 0.270 120.688 120.400 0.031 0.000 2.269 64 D HA -0.032 4.626 4.640 0.029 0.000 0.208 64 D C 0.334 176.663 176.300 0.048 0.000 0.963 64 D CA 2.038 56.060 54.000 0.036 0.000 0.864 64 D CB 0.346 41.170 40.800 0.040 0.000 0.936 64 D HN 0.024 8.399 8.370 0.033 0.015 0.505 65 S N -2.399 113.334 115.700 0.055 0.000 2.624 65 S HA 0.292 4.810 4.470 0.079 0.000 0.246 65 S C -0.411 174.251 174.600 0.104 0.000 1.072 65 S CA -0.698 57.545 58.200 0.072 0.000 1.045 65 S CB 0.506 63.736 63.200 0.050 0.000 0.851 65 S HN -0.488 7.672 8.310 0.050 0.180 0.480 66 T N 3.565 118.175 114.554 0.094 0.000 2.967 66 T HA -0.062 4.375 4.350 0.146 0.000 0.238 66 T C 0.887 175.680 174.700 0.154 0.000 1.024 66 T CA 3.089 65.264 62.100 0.126 0.000 1.234 66 T CB 0.538 69.451 68.868 0.075 0.000 0.931 66 T HN -0.707 7.501 8.240 0.068 0.073 0.417 67 L N -0.614 120.654 121.223 0.076 0.000 2.010 67 L HA -0.520 3.821 4.340 0.001 0.000 0.219 67 L C 1.852 178.749 176.870 0.044 0.000 1.077 67 L CA 3.885 58.744 54.840 0.032 0.000 0.773 67 L CB -0.653 41.412 42.059 0.010 0.000 0.892 67 L HN 0.268 8.532 8.230 0.057 0.000 0.436 68 R N -2.036 118.506 120.500 0.070 0.000 2.091 68 R HA -0.375 3.984 4.340 0.033 0.000 0.238 68 R C 1.986 178.346 176.300 0.100 0.000 1.136 68 R CA 2.813 58.953 56.100 0.067 0.000 0.959 68 R CB -0.708 29.634 30.300 0.069 0.000 0.856 68 R HN -0.147 8.166 8.270 0.072 0.000 0.437 69 F N 0.396 120.355 119.950 0.016 0.000 2.037 69 F HA -0.188 4.365 4.527 0.043 0.000 0.291 69 F C 1.667 177.499 175.800 0.054 0.000 1.137 69 F CA 2.699 60.723 58.000 0.040 0.000 1.178 69 F CB 0.189 39.218 39.000 0.048 0.000 0.995 69 F HN -0.900 7.472 8.300 0.286 0.100 0.472 70 V N 0.535 120.617 119.914 0.280 0.000 2.418 70 V HA -0.618 3.591 4.120 0.147 0.000 0.258 70 V C 1.360 177.375 176.094 -0.132 0.000 1.088 70 V CA 3.049 65.395 62.300 0.077 0.000 1.091 70 V CB -0.782 31.056 31.823 0.025 0.000 0.669 70 V HN 0.276 8.810 8.190 0.573 0.000 0.461 71 D N -1.450 118.881 120.400 -0.116 0.000 2.104 71 D HA -0.333 4.219 4.640 -0.147 0.000 0.194 71 D C 2.529 178.797 176.300 -0.052 0.000 0.994 71 D CA 3.907 57.848 54.000 -0.099 0.000 0.830 71 D CB -0.142 40.625 40.800 -0.055 0.000 0.959 71 D HN -0.388 7.920 8.370 -0.052 0.031 0.452 72 K N -2.177 118.167 120.400 -0.094 0.000 2.228 72 K HA -0.189 4.144 4.320 0.021 0.000 0.202 72 K C 2.454 179.031 176.600 -0.038 0.000 1.051 72 K CA 1.807 58.071 56.287 -0.038 0.000 0.960 72 K CB 0.038 32.512 32.500 -0.043 0.000 0.743 72 K HN 0.063 8.130 8.250 -0.142 0.098 0.458 73 L N 0.796 121.921 121.223 -0.164 0.000 2.023 73 L HA -0.288 3.987 4.340 -0.109 0.000 0.205 73 L C 1.546 178.443 176.870 0.045 0.000 1.073 73 L CA 3.031 57.816 54.840 -0.093 0.000 0.745 73 L CB -0.447 41.563 42.059 -0.082 0.000 0.900 73 L HN -0.481 7.443 8.230 -0.276 0.140 0.435 74 F N -3.254 116.618 119.950 -0.129 0.000 2.202 74 F HA -0.372 4.096 4.527 -0.099 0.000 0.301 74 F C 2.406 178.130 175.800 -0.126 0.000 1.082 74 F CA 2.696 60.635 58.000 -0.102 0.000 1.313 74 F CB -0.528 38.438 39.000 -0.057 0.000 1.024 74 F HN 0.134 8.681 8.300 0.412 0.000 0.495 75 E N -3.518 116.717 120.200 0.060 0.000 2.435 75 E HA -0.076 4.265 4.350 -0.016 0.000 0.195 75 E C 1.198 177.708 176.600 -0.150 0.000 1.029 75 E CA 1.233 57.619 56.400 -0.022 0.000 0.865 75 E CB 0.282 29.991 29.700 0.015 0.000 0.833 75 E HN -0.622 7.768 8.360 0.086 0.021 0.510 76 A N 0.369 123.011 122.820 -0.296 0.000 1.897 76 A HA -0.172 3.693 4.320 -0.758 0.000 0.215 76 A C 1.952 179.139 177.584 -0.661 0.000 1.181 76 A CA 2.889 54.460 52.037 -0.777 0.000 0.620 76 A CB -0.659 17.520 19.000 -1.370 0.000 0.821 76 A HN -0.186 7.641 8.150 -0.206 0.200 0.443 77 V N -2.652 117.006 119.914 -0.427 0.000 2.363 77 V HA -0.624 3.287 4.120 -0.349 0.000 0.254 77 V C 1.840 177.774 176.094 -0.267 0.000 1.074 77 V CA 4.187 66.292 62.300 -0.326 0.000 1.069 77 V CB -0.218 31.452 31.823 -0.255 0.000 0.659 77 V HN -0.560 7.420 8.190 -0.350 0.000 0.455 78 E N -3.769 116.297 120.200 -0.223 0.000 2.400 78 E HA -0.066 4.205 4.350 -0.131 0.000 0.195 78 E C 1.171 177.682 176.600 -0.149 0.000 1.012 78 E CA 1.813 58.123 56.400 -0.150 0.000 0.875 78 E CB 0.020 29.662 29.700 -0.096 0.000 0.859 78 E HN -0.336 7.872 8.360 -0.222 0.019 0.498 79 E N 0.938 121.002 120.200 -0.226 0.000 2.024 79 E HA -0.207 4.113 4.350 -0.050 0.000 0.190 79 E C 2.155 178.644 176.600 -0.184 0.000 0.974 79 E CA 2.672 58.981 56.400 -0.151 0.000 0.810 79 E CB -0.007 29.642 29.700 -0.084 0.000 0.775 79 E HN 0.155 8.131 8.360 -0.317 0.194 0.453 80 G N -2.513 105.959 108.800 -0.547 0.000 2.418 80 G HA2 -0.127 3.779 3.960 -0.089 0.000 0.217 80 G HA3 -0.127 3.372 3.960 -0.769 0.000 0.217 80 G C 0.989 175.784 174.900 -0.175 0.000 1.158 80 G CA 1.574 46.416 45.100 -0.429 0.000 0.771 80 G HN 0.228 7.863 8.290 -0.912 0.108 0.545 81 R N -1.702 118.675 120.500 -0.204 0.000 2.062 81 R HA 0.020 4.309 4.340 -0.084 0.000 0.226 81 R C 0.897 177.155 176.300 -0.069 0.000 1.125 81 R CA 1.426 57.457 56.100 -0.115 0.000 0.966 81 R CB 0.680 30.905 30.300 -0.125 0.000 0.861 81 R HN -0.683 7.411 8.270 -0.292 0.000 0.433 82 S N -3.910 111.743 115.700 -0.078 0.000 3.686 82 S HA -0.367 4.260 4.470 -0.044 -0.184 0.247 82 S C -1.020 173.560 174.600 -0.033 0.000 1.674 82 S CA 2.511 60.685 58.200 -0.042 0.000 3.746 82 S CB -0.496 62.694 63.200 -0.017 0.000 0.692 82 S HN 0.201 8.332 8.310 -0.115 0.110 0.466 83 S N -0.423 115.264 115.700 -0.022 0.000 2.578 83 S HA 0.142 4.606 4.470 -0.011 0.000 0.272 83 S C -1.335 173.265 174.600 0.001 0.000 1.145 83 S CA -0.264 57.930 58.200 -0.011 0.000 0.835 83 S CB 2.191 65.386 63.200 -0.009 0.000 1.104 83 S HN 0.090 8.339 8.310 -0.021 0.048 0.458 84 R N -0.847 119.663 120.500 0.017 0.000 2.113 84 R HA -0.047 4.302 4.340 0.016 0.000 0.031 84 R C -0.389 175.947 176.300 0.059 0.000 0.819 84 R CA 1.121 57.241 56.100 0.033 0.000 3.350 84 R CB 0.946 31.270 30.300 0.039 0.000 0.923 84 R HN 0.430 8.712 8.270 0.019 0.000 0.559 85 H N 0.860 119.912 119.070 -0.030 0.000 2.818 85 H HA 0.171 4.713 4.556 -0.024 0.000 0.269 85 H C -0.502 174.810 175.328 -0.027 0.000 1.277 85 H CA 0.292 56.324 56.048 -0.028 0.000 1.290 85 H CB 0.001 29.744 29.762 -0.032 0.000 1.479 85 H HN 0.235 8.598 8.280 0.138 0.000 0.507 86 S N 5.110 120.728 115.700 -0.136 0.000 3.448 86 S HA 0.077 4.514 4.470 -0.056 0.000 0.254 86 S C -0.409 174.113 174.600 -0.130 0.000 1.102 86 S CA 0.364 58.508 58.200 -0.092 0.000 0.797 86 S CB 1.849 65.020 63.200 -0.047 0.000 0.891 86 S HN 0.166 8.361 8.310 -0.192 0.000 0.474 87 S N 3.562 119.180 115.700 -0.137 0.000 2.700 87 S HA -0.034 4.384 4.470 -0.088 0.000 0.321 87 S C 0.043 174.548 174.600 -0.159 0.000 1.161 87 S CA 0.354 58.484 58.200 -0.116 0.000 1.078 87 S CB -0.572 62.578 63.200 -0.084 0.000 1.302 87 S HN 0.033 8.266 8.310 -0.128 0.000 0.540 88 G N 5.986 114.701 108.800 -0.141 0.000 2.314 88 G HA2 -0.099 3.810 3.960 -0.084 0.000 0.286 88 G HA3 -0.099 3.762 3.960 -0.164 0.000 0.286 88 G C -2.915 171.913 174.900 -0.119 0.000 1.270 88 G CA -0.755 44.265 45.100 -0.133 0.000 1.277 88 G HN -0.667 7.557 8.290 -0.109 0.000 0.635 89 P HA 0.120 4.539 4.420 -0.002 0.000 0.270 89 P C -1.036 176.271 177.300 0.012 0.000 1.242 89 P CA -0.179 62.913 63.100 -0.014 0.000 0.768 89 P CB 0.601 32.294 31.700 -0.012 0.000 0.820 90 S N 2.249 117.980 115.700 0.053 0.000 2.548 90 S HA 0.097 4.586 4.470 0.032 0.000 0.168 90 S C -1.306 173.332 174.600 0.064 0.000 1.068 90 S CA -0.028 58.206 58.200 0.057 0.000 1.129 90 S CB 0.715 63.956 63.200 0.067 0.000 1.435 90 S HN 0.084 8.444 8.310 0.083 0.000 0.410 91 S N 3.235 118.956 115.700 0.035 0.000 2.475 91 S HA 0.247 4.727 4.470 0.017 0.000 0.281 91 S C 0.339 174.942 174.600 0.005 0.000 1.198 91 S CA -0.096 58.115 58.200 0.017 0.000 1.063 91 S CB 0.043 63.249 63.200 0.009 0.000 0.972 91 S HN 0.063 8.389 8.310 0.027 0.000 0.486 92 G N 0.000 108.796 108.800 -0.006 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 92 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 92 G HN 0.000 8.282 8.290 -0.014 0.000 0.925