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 1ufw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSSF QGPLDATVVV NLQSPTLEEK NEFPEDLRTE LMQTLGSYGT DATA SEQUENCE IVLVRINQGQ MLVTFADSHS ALSVLDVDGM KVKGRAVKIS GPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.094 115.795 115.700 0.002 0.000 2.279 2 S HA 0.314 4.786 4.470 0.002 0.000 0.176 2 S C 0.408 175.010 174.600 0.003 0.000 1.554 2 S CA -0.253 57.949 58.200 0.003 0.000 1.242 2 S CB 1.061 64.264 63.200 0.004 0.000 1.163 2 S HN -0.005 8.306 8.310 0.002 0.000 0.449 3 S N 3.267 118.968 115.700 0.002 0.000 2.384 3 S HA -0.014 4.457 4.470 0.001 0.000 0.217 3 S C 1.660 176.261 174.600 0.003 0.000 1.041 3 S CA 0.330 58.531 58.200 0.001 0.000 0.948 3 S CB 0.480 63.680 63.200 -0.000 0.000 0.872 3 S HN 0.390 8.701 8.310 0.001 0.000 0.512 4 G N 0.962 109.763 108.800 0.002 0.000 2.587 4 G HA2 -0.298 3.663 3.960 0.002 0.000 0.217 4 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 4 G C 1.555 176.458 174.900 0.006 0.000 1.240 4 G CA 2.206 47.307 45.100 0.002 0.000 0.794 4 G HN 0.169 8.460 8.290 0.001 0.000 0.580 5 S N 0.563 116.267 115.700 0.006 0.000 2.380 5 S HA -0.417 4.058 4.470 0.008 0.000 0.229 5 S C 2.550 177.159 174.600 0.017 0.000 1.050 5 S CA 3.622 61.828 58.200 0.009 0.000 1.100 5 S CB -0.256 62.949 63.200 0.008 0.000 0.984 5 S HN 0.334 8.646 8.310 0.004 0.000 0.434 6 S N 0.828 116.536 115.700 0.014 0.000 2.377 6 S HA -0.338 4.143 4.470 0.019 0.000 0.224 6 S C 1.466 176.080 174.600 0.023 0.000 1.042 6 S CA 2.685 60.895 58.200 0.016 0.000 1.086 6 S CB -0.246 62.959 63.200 0.009 0.000 0.995 6 S HN -0.316 8.000 8.310 0.010 0.000 0.428 7 G N -0.246 108.564 108.800 0.017 0.000 2.681 7 G HA2 -0.295 3.673 3.960 0.013 0.000 0.220 7 G HA3 -0.295 3.674 3.960 0.015 0.000 0.220 7 G C 0.845 175.772 174.900 0.046 0.000 1.210 7 G CA 1.424 46.536 45.100 0.020 0.000 0.783 7 G HN 0.222 8.409 8.290 0.011 0.109 0.609 8 S N 0.988 116.714 115.700 0.043 0.000 3.919 8 S HA 0.040 4.570 4.470 0.101 0.000 0.245 8 S C -0.174 174.479 174.600 0.088 0.000 1.344 8 S CA 0.019 58.257 58.200 0.063 0.000 0.896 8 S CB -1.558 61.650 63.200 0.013 0.000 1.557 8 S HN -0.477 7.849 8.310 0.026 0.000 0.468 9 S N 4.456 120.235 115.700 0.131 0.000 2.438 9 S HA -0.009 4.515 4.470 0.090 0.000 0.220 9 S C 0.375 175.107 174.600 0.221 0.000 1.045 9 S CA 0.789 59.063 58.200 0.124 0.000 0.940 9 S CB 0.644 63.891 63.200 0.078 0.000 0.863 9 S HN -0.357 8.011 8.310 0.145 0.029 0.539 10 F N 0.386 120.343 119.950 0.011 0.000 2.166 10 F HA -0.313 4.227 4.527 0.023 0.000 0.274 10 F C -1.559 174.249 175.800 0.014 0.000 1.057 10 F CA 1.491 59.500 58.000 0.016 0.000 1.006 10 F CB -0.945 38.062 39.000 0.012 0.000 1.376 10 F HN 0.056 8.509 8.300 0.256 0.000 0.773 11 Q N 4.827 124.618 119.800 -0.016 0.000 2.597 11 Q HA 0.137 4.490 4.340 0.022 0.000 0.227 11 Q C -1.533 174.437 176.000 -0.050 0.000 0.803 11 Q CA -0.236 55.567 55.803 -0.001 0.000 1.030 11 Q CB 2.516 31.274 28.738 0.033 0.000 1.559 11 Q HN 0.488 8.690 8.270 -0.115 0.000 0.481 12 G N 2.250 111.012 108.800 -0.063 0.000 2.404 12 G HA2 0.124 4.057 3.960 -0.046 0.000 0.298 12 G HA3 0.124 4.032 3.960 -0.087 0.000 0.298 12 G C -3.281 171.584 174.900 -0.059 0.000 1.577 12 G CA -0.030 45.030 45.100 -0.066 0.000 0.847 12 G HN -0.273 7.986 8.290 -0.053 0.000 0.598 13 P HA 0.261 4.668 4.420 -0.022 0.000 0.276 13 P C 0.296 177.577 177.300 -0.032 0.000 1.235 13 P CA -0.756 62.328 63.100 -0.026 0.000 0.772 13 P CB 1.037 32.728 31.700 -0.014 0.000 0.871 14 L N 0.392 121.599 121.223 -0.026 0.000 2.263 14 L HA -0.350 3.966 4.340 -0.040 0.000 0.216 14 L C 0.447 177.309 176.870 -0.014 0.000 1.111 14 L CA 1.920 56.745 54.840 -0.024 0.000 0.773 14 L CB -0.849 41.203 42.059 -0.013 0.000 0.906 14 L HN 0.173 8.392 8.230 -0.019 0.000 0.439 15 D N -1.457 118.938 120.400 -0.008 0.000 2.078 15 D HA -0.185 4.453 4.640 -0.004 0.000 0.193 15 D C 0.515 176.823 176.300 0.014 0.000 0.990 15 D CA 1.835 55.835 54.000 -0.001 0.000 0.827 15 D CB 0.272 41.072 40.800 -0.001 0.000 0.975 15 D HN -0.285 8.045 8.370 -0.009 0.034 0.451 16 A N -3.542 119.289 122.820 0.019 0.000 3.002 16 A HA -0.292 4.041 4.320 0.020 0.000 0.272 16 A C -1.846 175.820 177.584 0.137 0.000 1.421 16 A CA 0.530 52.602 52.037 0.058 0.000 0.766 16 A CB -1.579 17.462 19.000 0.067 0.000 1.034 16 A HN -0.374 7.778 8.150 0.003 0.000 0.541 17 T N -0.847 113.753 114.554 0.076 0.000 2.895 17 T HA 0.941 5.565 4.350 0.096 -0.217 0.283 17 T C -0.397 174.349 174.700 0.076 0.000 1.014 17 T CA -0.454 61.688 62.100 0.071 0.000 1.037 17 T CB 2.427 71.304 68.868 0.015 0.000 1.006 17 T HN -0.477 7.786 8.240 0.039 0.000 0.468 18 V N -2.577 117.390 119.914 0.088 0.000 3.012 18 V HA 0.506 4.650 4.120 0.040 0.000 0.307 18 V C -3.093 173.027 176.094 0.042 0.000 1.166 18 V CA -2.660 59.681 62.300 0.069 0.000 0.974 18 V CB 3.655 35.538 31.823 0.099 0.000 1.040 18 V HN 0.945 9.077 8.190 0.077 0.104 0.428 19 V N 2.928 122.859 119.914 0.029 0.000 2.439 19 V HA 0.348 4.628 4.120 0.015 -0.151 0.282 19 V C -1.860 174.259 176.094 0.040 0.000 1.039 19 V CA -2.679 59.636 62.300 0.025 0.000 0.913 19 V CB 1.326 33.161 31.823 0.021 0.000 0.983 19 V HN -0.195 8.010 8.190 0.025 0.000 0.460 20 V N 8.742 128.688 119.914 0.054 0.000 2.513 20 V HA 0.358 4.658 4.120 0.077 -0.134 0.299 20 V C -1.581 174.605 176.094 0.154 0.000 1.035 20 V CA -1.127 61.230 62.300 0.096 0.000 0.889 20 V CB 2.438 34.321 31.823 0.100 0.000 0.988 20 V HN 0.728 8.805 8.190 0.038 0.136 0.440 21 N N 4.723 123.500 118.700 0.129 0.000 2.357 21 N HA 0.303 5.136 4.740 0.155 0.000 0.284 21 N C -2.128 173.419 175.510 0.062 0.000 1.236 21 N CA -1.036 52.078 53.050 0.107 0.000 0.774 21 N CB 5.005 43.526 38.487 0.058 0.000 1.534 21 N HN 0.597 8.924 8.380 0.097 0.111 0.478 22 L N 0.931 122.155 121.223 0.001 0.000 2.343 22 L HA 0.273 4.701 4.340 -0.024 -0.102 0.275 22 L C 0.809 177.663 176.870 -0.027 0.000 1.056 22 L CA 0.037 54.850 54.840 -0.045 0.000 0.804 22 L CB 1.304 43.279 42.059 -0.139 0.000 1.203 22 L HN 0.366 8.589 8.230 -0.011 0.000 0.440 23 Q N 3.407 123.193 119.800 -0.023 0.000 2.033 23 Q HA -0.139 4.195 4.340 -0.010 0.000 0.196 23 Q C 0.332 176.318 176.000 -0.023 0.000 0.970 23 Q CA 2.356 58.149 55.803 -0.016 0.000 0.828 23 Q CB 0.845 29.578 28.738 -0.009 0.000 0.895 23 Q HN 0.753 8.914 8.270 -0.023 0.095 0.440 24 S N -1.287 114.393 115.700 -0.032 0.000 2.060 24 S HA 0.527 4.980 4.470 -0.029 0.000 0.156 24 S C -2.423 172.147 174.600 -0.050 0.000 1.690 24 S CA -2.532 55.648 58.200 -0.033 0.000 1.238 24 S CB 0.605 63.790 63.200 -0.025 0.000 1.150 24 S HN -0.002 8.287 8.310 -0.036 0.000 0.437 25 P HA 0.284 4.808 4.420 -0.106 -0.168 0.276 25 P C -0.662 176.598 177.300 -0.066 0.000 1.244 25 P CA -0.830 62.217 63.100 -0.089 0.000 0.801 25 P CB 1.123 32.757 31.700 -0.110 0.000 1.006 26 T N 0.235 114.746 114.554 -0.072 0.000 2.888 26 T HA 0.191 4.517 4.350 -0.041 0.000 0.283 26 T C 1.516 176.188 174.700 -0.046 0.000 1.013 26 T CA -0.880 61.189 62.100 -0.051 0.000 0.938 26 T CB 1.966 70.806 68.868 -0.047 0.000 1.298 26 T HN -0.828 7.711 8.240 -0.093 -0.354 0.580 27 L N 1.492 122.695 121.223 -0.033 0.000 2.046 27 L HA -0.388 3.938 4.340 -0.024 0.000 0.208 27 L C 1.830 178.684 176.870 -0.027 0.000 1.077 27 L CA 4.570 59.395 54.840 -0.025 0.000 0.747 27 L CB -0.924 41.125 42.059 -0.018 0.000 0.896 27 L HN 0.322 8.535 8.230 -0.029 0.000 0.432 28 E N -1.905 118.276 120.200 -0.031 0.000 2.085 28 E HA -0.327 4.012 4.350 -0.018 0.000 0.194 28 E C 2.003 178.577 176.600 -0.043 0.000 0.994 28 E CA 2.953 59.335 56.400 -0.030 0.000 0.801 28 E CB -0.975 28.707 29.700 -0.029 0.000 0.743 28 E HN 0.423 8.763 8.360 -0.033 0.000 0.453 29 E N 0.265 120.419 120.200 -0.077 0.000 2.028 29 E HA -0.196 4.223 4.350 -0.131 -0.147 0.190 29 E C 2.181 178.738 176.600 -0.072 0.000 0.984 29 E CA 2.636 58.962 56.400 -0.122 0.000 0.800 29 E CB -0.153 29.426 29.700 -0.201 0.000 0.758 29 E HN -0.094 8.138 8.360 -0.078 0.081 0.448 30 K N -3.623 116.744 120.400 -0.055 0.000 2.228 30 K HA -0.313 3.989 4.320 -0.031 0.000 0.205 30 K C 1.887 178.479 176.600 -0.013 0.000 1.045 30 K CA 2.820 59.088 56.287 -0.031 0.000 0.931 30 K CB -0.181 32.303 32.500 -0.026 0.000 0.727 30 K HN 0.449 8.537 8.250 -0.059 0.126 0.458 31 N N -3.198 115.495 118.700 -0.012 0.000 2.197 31 N HA -0.048 4.694 4.740 0.003 0.000 0.184 31 N C -1.060 174.461 175.510 0.017 0.000 1.030 31 N CA 1.618 54.669 53.050 0.002 0.000 0.851 31 N CB 1.854 40.341 38.487 0.001 0.000 1.003 31 N HN -0.369 7.865 8.380 -0.021 0.134 0.430 32 E N -4.881 115.332 120.200 0.022 0.000 2.537 32 E HA 0.089 4.681 4.350 0.077 -0.195 0.301 32 E C -1.316 175.340 176.600 0.093 0.000 0.990 32 E CA -0.810 55.628 56.400 0.064 0.000 0.828 32 E CB 1.499 31.234 29.700 0.059 0.000 1.243 32 E HN -0.569 7.732 8.360 0.003 0.061 0.414 33 F N 6.814 126.762 119.950 -0.004 0.000 2.568 33 F HA -0.218 4.308 4.527 -0.002 0.000 0.394 33 F C -1.735 174.063 175.800 -0.003 0.000 1.032 33 F CA -0.074 57.924 58.000 -0.003 0.000 1.242 33 F CB 0.182 39.178 39.000 -0.005 0.000 0.966 33 F HN 0.522 8.993 8.300 0.285 0.000 0.560 34 P HA 0.209 4.689 4.420 0.100 0.000 0.274 34 P C -0.452 176.985 177.300 0.229 0.000 1.237 34 P CA -0.947 62.231 63.100 0.129 0.000 0.793 34 P CB 1.067 32.778 31.700 0.018 0.000 0.977 35 E N 0.822 121.098 120.200 0.127 0.000 2.112 35 E HA -0.340 4.076 4.350 0.111 0.000 0.190 35 E C 1.761 178.416 176.600 0.092 0.000 0.979 35 E CA 3.540 60.000 56.400 0.099 0.000 0.814 35 E CB -0.178 29.555 29.700 0.054 0.000 0.762 35 E HN 0.588 8.999 8.360 0.086 0.000 0.460 36 D N -2.204 118.242 120.400 0.077 0.000 2.263 36 D HA -0.219 4.451 4.640 0.050 0.000 0.208 36 D C 1.909 178.262 176.300 0.088 0.000 0.971 36 D CA 3.482 57.519 54.000 0.062 0.000 0.867 36 D CB -0.334 40.490 40.800 0.040 0.000 0.929 36 D HN 0.215 8.625 8.370 0.066 0.000 0.492 37 L N -2.329 118.980 121.223 0.143 0.000 2.189 37 L HA -0.082 4.346 4.340 0.147 0.000 0.199 37 L C 1.482 178.534 176.870 0.303 0.000 1.074 37 L CA 1.670 56.640 54.840 0.217 0.000 0.783 37 L CB 0.049 42.214 42.059 0.177 0.000 0.955 37 L HN -0.545 7.637 8.230 0.159 0.143 0.460 38 R N -0.320 120.388 120.500 0.348 0.000 2.223 38 R HA -0.436 3.804 4.340 -0.168 0.000 0.229 38 R C 2.624 178.930 176.300 0.011 0.000 1.105 38 R CA 4.033 60.159 56.100 0.044 0.000 0.880 38 R CB -0.652 29.628 30.300 -0.033 0.000 0.853 38 R HN 0.413 8.828 8.270 0.429 0.113 0.429 39 T N 0.488 115.055 114.554 0.021 0.000 2.594 39 T HA -0.454 3.887 4.350 -0.015 0.000 0.266 39 T C 2.103 176.822 174.700 0.031 0.000 1.070 39 T CA 4.462 66.569 62.100 0.011 0.000 1.166 39 T CB -0.712 68.167 68.868 0.018 0.000 0.862 39 T HN -0.400 7.861 8.240 0.035 0.000 0.436 40 E N 0.794 121.029 120.200 0.059 0.000 2.114 40 E HA -0.350 4.033 4.350 0.054 0.000 0.199 40 E C 2.114 178.764 176.600 0.083 0.000 1.008 40 E CA 3.194 59.636 56.400 0.069 0.000 0.810 40 E CB -0.621 29.127 29.700 0.080 0.000 0.739 40 E HN -0.266 8.135 8.360 0.069 0.000 0.456 41 L N -1.119 120.159 121.223 0.091 0.000 2.007 41 L HA -0.296 4.118 4.340 0.123 0.000 0.205 41 L C 2.188 179.085 176.870 0.046 0.000 1.073 41 L CA 3.800 58.694 54.840 0.090 0.000 0.744 41 L CB 0.046 42.166 42.059 0.102 0.000 0.898 41 L HN 0.460 8.532 8.230 0.102 0.219 0.435 42 M N -1.890 117.697 119.600 -0.021 0.000 2.144 42 M HA -0.500 3.922 4.480 -0.095 0.000 0.260 42 M C 2.554 178.852 176.300 -0.003 0.000 1.067 42 M CA 2.260 57.526 55.300 -0.057 0.000 1.095 42 M CB -1.353 31.194 32.600 -0.089 0.000 1.365 42 M HN 0.619 8.757 8.290 -0.042 0.127 0.406 43 Q N -2.659 117.154 119.800 0.022 0.000 2.187 43 Q HA -0.235 4.120 4.340 0.025 0.000 0.199 43 Q C 2.615 178.660 176.000 0.076 0.000 0.957 43 Q CA 2.829 58.654 55.803 0.037 0.000 0.857 43 Q CB -0.279 28.475 28.738 0.027 0.000 0.929 43 Q HN 0.837 8.992 8.270 0.022 0.128 0.453 44 T N 3.897 118.516 114.554 0.108 0.000 2.643 44 T HA -0.289 4.130 4.350 0.115 0.000 0.256 44 T C 1.646 176.541 174.700 0.325 0.000 1.061 44 T CA 4.947 67.149 62.100 0.169 0.000 1.163 44 T CB 0.007 68.978 68.868 0.171 0.000 0.865 44 T HN -0.286 7.801 8.240 0.094 0.210 0.407 45 L N -1.182 120.242 121.223 0.335 0.000 2.051 45 L HA -0.454 4.180 4.340 0.491 0.000 0.214 45 L C 2.338 179.568 176.870 0.600 0.000 1.076 45 L CA 2.914 58.025 54.840 0.452 0.000 0.758 45 L CB -0.897 41.349 42.059 0.312 0.000 0.890 45 L HN 0.403 8.668 8.230 0.225 0.100 0.433 46 G N -3.362 105.636 108.800 0.330 0.000 2.476 46 G HA2 -0.428 3.697 3.960 0.274 0.000 0.218 46 G HA3 -0.428 3.700 3.960 0.109 -0.103 0.218 46 G C 1.341 176.403 174.900 0.270 0.000 1.164 46 G CA 1.930 47.181 45.100 0.251 0.000 0.768 46 G HN -0.414 7.992 8.290 0.193 -0.000 0.560 47 S N 0.932 116.745 115.700 0.188 0.000 2.401 47 S HA -0.447 4.050 4.470 0.044 0.000 0.236 47 S C 1.531 176.177 174.600 0.077 0.000 1.058 47 S CA 3.243 61.479 58.200 0.061 0.000 1.151 47 S CB -0.007 63.145 63.200 -0.079 0.000 1.049 47 S HN -0.556 7.773 8.310 0.174 0.085 0.432 48 Y N -2.016 118.328 120.300 0.075 0.000 2.096 48 Y HA -0.339 4.229 4.550 0.030 0.000 0.276 48 Y C 0.465 176.384 175.900 0.032 0.000 1.209 48 Y CA 1.931 60.050 58.100 0.032 0.000 1.137 48 Y CB 0.013 38.457 38.460 -0.027 0.000 0.956 48 Y HN -0.561 7.863 8.280 0.239 0.000 0.506 49 G N -5.519 103.439 108.800 0.263 0.000 3.364 49 G HA2 0.211 4.240 3.960 0.116 0.000 0.191 49 G HA3 0.211 4.268 3.960 0.162 0.000 0.191 49 G C -2.428 172.606 174.900 0.223 0.000 1.352 49 G CA -0.698 44.517 45.100 0.191 0.000 0.758 49 G HN -0.464 7.991 8.290 0.402 0.077 0.730 50 T N 0.569 115.290 114.554 0.279 0.000 3.237 50 T HA 0.245 4.660 4.350 0.108 0.000 0.319 50 T C -1.515 173.213 174.700 0.048 0.000 1.037 50 T CA -0.235 61.946 62.100 0.135 0.000 1.048 50 T CB 1.869 70.785 68.868 0.080 0.000 1.081 50 T HN -0.113 8.383 8.240 0.427 0.000 0.455 51 I N 8.488 129.020 120.570 -0.064 0.000 2.505 51 I HA 0.024 4.147 4.170 -0.407 -0.197 0.287 51 I C 0.719 176.757 176.117 -0.132 0.000 1.104 51 I CA -0.026 61.146 61.300 -0.213 0.000 1.387 51 I CB -1.513 36.361 38.000 -0.211 0.000 1.404 51 I HN 0.573 8.768 8.210 -0.025 0.000 0.528 52 V N 5.351 125.177 119.914 -0.147 0.000 3.645 52 V HA 0.362 4.442 4.120 -0.067 0.000 0.275 52 V C -1.275 174.760 176.094 -0.098 0.000 1.356 52 V CA -0.147 62.100 62.300 -0.088 0.000 1.051 52 V CB 2.010 33.802 31.823 -0.051 0.000 0.828 52 V HN 0.267 8.330 8.190 -0.211 0.000 0.441 53 L N -0.873 120.263 121.223 -0.145 0.000 2.845 53 L HA 0.330 4.605 4.340 -0.108 0.000 0.256 53 L C -2.739 174.027 176.870 -0.173 0.000 0.968 53 L CA 0.414 55.177 54.840 -0.128 0.000 0.944 53 L CB 4.226 46.230 42.059 -0.091 0.000 1.494 53 L HN -0.672 7.434 8.230 -0.207 0.000 0.419 54 V N -3.099 116.728 119.914 -0.146 0.000 2.969 54 V HA 0.699 4.854 4.120 -0.182 -0.144 0.304 54 V C -2.202 173.817 176.094 -0.125 0.000 1.192 54 V CA -2.122 60.080 62.300 -0.164 0.000 0.962 54 V CB 3.501 35.209 31.823 -0.193 0.000 1.045 54 V HN 0.054 8.174 8.190 -0.116 0.000 0.428 55 R N 5.079 125.506 120.500 -0.122 0.000 2.518 55 R HA 0.355 4.644 4.340 -0.085 0.000 0.296 55 R C -2.149 174.094 176.300 -0.096 0.000 1.080 55 R CA -0.840 55.205 56.100 -0.091 0.000 0.922 55 R CB 3.456 33.718 30.300 -0.064 0.000 1.184 55 R HN 0.762 8.840 8.270 -0.137 0.110 0.445 56 I N 5.593 126.105 120.570 -0.097 0.000 2.342 56 I HA 0.002 4.208 4.170 -0.106 -0.100 0.291 56 I C -0.785 175.320 176.117 -0.020 0.000 1.010 56 I CA -0.885 60.364 61.300 -0.085 0.000 1.308 56 I CB 0.592 38.523 38.000 -0.115 0.000 1.400 56 I HN 0.161 8.317 8.210 -0.090 0.000 0.488 57 N N 5.703 124.409 118.700 0.011 0.000 2.466 57 N HA 0.165 4.912 4.740 0.011 0.000 0.294 57 N C 1.170 176.710 175.510 0.050 0.000 1.129 57 N CA -0.868 52.196 53.050 0.024 0.000 0.931 57 N CB 2.843 41.343 38.487 0.022 0.000 1.193 57 N HN 0.285 8.522 8.380 0.020 0.155 0.500 58 Q N 1.252 121.074 119.800 0.036 0.000 2.207 58 Q HA -0.395 3.969 4.340 0.041 0.000 0.215 58 Q C 0.473 176.505 176.000 0.053 0.000 1.006 58 Q CA 3.673 59.499 55.803 0.039 0.000 0.903 58 Q CB 0.287 29.039 28.738 0.024 0.000 0.947 58 Q HN 0.654 8.939 8.270 0.024 0.000 0.414 59 G N -7.431 101.402 108.800 0.055 0.000 4.917 59 G HA2 0.227 4.229 3.960 0.070 0.000 0.244 59 G HA3 0.227 4.211 3.960 0.039 0.000 0.244 59 G C -1.840 173.107 174.900 0.079 0.000 1.072 59 G CA -0.192 44.945 45.100 0.061 0.000 0.850 59 G HN -0.328 7.981 8.290 0.046 0.009 0.559 60 Q N -0.564 119.302 119.800 0.111 0.000 2.738 60 Q HA 0.204 4.619 4.340 0.125 0.000 0.301 60 Q C -2.072 173.992 176.000 0.106 0.000 0.901 60 Q CA -0.214 55.653 55.803 0.106 0.000 0.756 60 Q CB 5.039 33.808 28.738 0.052 0.000 1.463 60 Q HN 0.224 8.462 8.270 0.122 0.105 0.432 61 M N 1.835 121.465 119.600 0.051 0.000 2.167 61 M HA 0.210 4.728 4.480 -0.115 -0.107 0.218 61 M C -2.421 173.837 176.300 -0.070 0.000 0.968 61 M CA 0.289 55.544 55.300 -0.075 0.000 1.004 61 M CB 2.355 34.834 32.600 -0.202 0.000 2.485 61 M HN 0.215 8.540 8.290 0.057 0.000 0.404 62 L N 6.507 127.689 121.223 -0.069 0.000 2.312 62 L HA 0.545 5.091 4.340 -0.031 -0.225 0.287 62 L C -0.841 175.968 176.870 -0.102 0.000 1.091 62 L CA -1.629 53.176 54.840 -0.057 0.000 0.846 62 L CB -1.944 40.091 42.059 -0.039 0.000 1.219 62 L HN 1.118 9.307 8.230 -0.068 0.000 0.439 63 V N 7.436 127.286 119.914 -0.106 0.000 2.532 63 V HA 0.130 4.104 4.120 -0.244 0.000 0.295 63 V C -0.863 175.097 176.094 -0.224 0.000 1.041 63 V CA -0.046 62.123 62.300 -0.218 0.000 0.926 63 V CB 2.093 33.758 31.823 -0.263 0.000 0.992 63 V HN 1.156 9.316 8.190 -0.050 0.000 0.457 64 T N 6.403 120.747 114.554 -0.349 0.000 2.856 64 T HA 0.695 5.215 4.350 -0.048 -0.199 0.283 64 T C -0.532 173.897 174.700 -0.451 0.000 1.008 64 T CA -0.636 61.324 62.100 -0.234 0.000 0.997 64 T CB 2.166 70.958 68.868 -0.126 0.000 0.992 64 T HN 0.736 8.660 8.240 -0.383 0.087 0.454 65 F N 3.408 123.319 119.950 -0.064 0.000 2.712 65 F HA 0.669 5.372 4.527 -0.053 -0.208 0.367 65 F C -0.525 175.234 175.800 -0.069 0.000 1.132 65 F CA -1.762 56.198 58.000 -0.067 0.000 1.066 65 F CB 3.370 42.316 39.000 -0.091 0.000 1.416 65 F HN 0.749 9.069 8.300 0.226 0.116 0.515 66 A N -0.448 122.462 122.820 0.150 0.000 1.887 66 A HA -0.024 4.316 4.320 0.033 0.000 0.212 66 A C -0.426 177.162 177.584 0.006 0.000 1.198 66 A CA 1.227 53.295 52.037 0.051 0.000 0.628 66 A CB 0.818 19.843 19.000 0.043 0.000 0.847 66 A HN 0.117 8.394 8.150 0.213 0.000 0.449 67 D N -3.340 117.029 120.400 -0.052 0.000 2.385 67 D HA 0.314 4.898 4.640 -0.093 0.000 0.254 67 D C 0.138 176.300 176.300 -0.230 0.000 1.053 67 D CA -1.183 52.717 54.000 -0.167 0.000 0.992 67 D CB 2.112 42.711 40.800 -0.335 0.000 1.145 67 D HN -0.455 7.889 8.370 -0.043 0.000 0.523 68 S N 0.157 115.722 115.700 -0.225 0.000 2.412 68 S HA -0.212 4.161 4.470 -0.161 0.000 0.223 68 S C 1.229 175.686 174.600 -0.238 0.000 1.048 68 S CA 2.540 60.627 58.200 -0.189 0.000 0.954 68 S CB 0.859 63.984 63.200 -0.126 0.000 0.840 68 S HN 0.302 8.506 8.310 -0.177 0.000 0.503 69 H N 2.559 121.556 119.070 -0.122 0.000 2.325 69 H HA -0.374 4.121 4.556 -0.102 0.000 0.293 69 H C 1.429 176.669 175.328 -0.145 0.000 1.106 69 H CA 3.172 59.154 56.048 -0.110 0.000 1.247 69 H CB -0.961 28.754 29.762 -0.080 0.000 1.359 69 H HN 0.346 8.587 8.280 -0.065 0.000 0.488 70 S N 0.978 116.217 115.700 -0.767 0.000 2.378 70 S HA -0.359 4.006 4.470 -0.176 0.000 0.229 70 S C 2.301 176.587 174.600 -0.522 0.000 1.052 70 S CA 3.415 61.302 58.200 -0.522 0.000 1.084 70 S CB -1.131 61.683 63.200 -0.643 0.000 0.950 70 S HN 0.244 7.589 8.310 -1.622 -0.008 0.440 71 A N 1.583 124.047 122.820 -0.594 0.000 1.884 71 A HA -0.356 3.516 4.320 -0.747 0.000 0.219 71 A C 2.015 179.419 177.584 -0.301 0.000 1.197 71 A CA 2.992 54.728 52.037 -0.503 0.000 0.637 71 A CB -1.000 17.826 19.000 -0.290 0.000 0.827 71 A HN -0.219 7.517 8.150 -0.553 0.082 0.450 72 L N -1.307 119.802 121.223 -0.191 0.000 1.978 72 L HA -0.431 3.850 4.340 -0.098 0.000 0.218 72 L C 1.663 178.462 176.870 -0.118 0.000 1.075 72 L CA 2.722 57.496 54.840 -0.109 0.000 0.767 72 L CB -0.785 41.246 42.059 -0.047 0.000 0.890 72 L HN -0.681 7.368 8.230 -0.177 0.075 0.434 73 S N 0.508 116.145 115.700 -0.105 0.000 2.359 73 S HA -0.472 3.979 4.470 -0.033 0.000 0.223 73 S C 2.298 176.763 174.600 -0.226 0.000 1.039 73 S CA 3.518 61.669 58.200 -0.082 0.000 1.042 73 S CB -0.433 62.787 63.200 0.033 0.000 0.915 73 S HN -0.533 7.731 8.310 -0.077 0.000 0.439 74 V N 1.453 121.111 119.914 -0.426 0.000 2.568 74 V HA -0.425 3.168 4.120 -0.877 0.000 0.253 74 V C 1.377 177.288 176.094 -0.305 0.000 1.072 74 V CA 4.543 66.490 62.300 -0.589 0.000 1.084 74 V CB -0.612 30.814 31.823 -0.662 0.000 0.676 74 V HN 0.332 8.154 8.190 -0.436 0.106 0.469 75 L N -4.880 116.216 121.223 -0.213 0.000 2.270 75 L HA -0.246 4.030 4.340 -0.107 0.000 0.210 75 L C 1.215 178.033 176.870 -0.087 0.000 1.104 75 L CA 1.943 56.709 54.840 -0.122 0.000 0.804 75 L CB -0.335 41.665 42.059 -0.097 0.000 0.937 75 L HN 0.324 8.161 8.230 -0.222 0.260 0.450 76 D N -1.977 118.370 120.400 -0.088 0.000 2.202 76 D HA -0.093 4.526 4.640 -0.035 0.000 0.214 76 D C 1.921 178.199 176.300 -0.036 0.000 0.967 76 D CA 2.744 56.716 54.000 -0.046 0.000 0.871 76 D CB 1.059 41.843 40.800 -0.027 0.000 1.020 76 D HN -0.396 7.735 8.370 -0.115 0.170 0.474 77 V N 0.716 120.600 119.914 -0.051 0.000 3.305 77 V HA -0.291 3.845 4.120 0.026 0.000 0.269 77 V C 0.161 176.236 176.094 -0.031 0.000 1.157 77 V CA 2.347 64.643 62.300 -0.007 0.000 1.157 77 V CB -0.216 31.651 31.823 0.072 0.000 0.772 77 V HN 0.641 8.656 8.190 -0.089 0.121 0.498 78 D N 0.319 120.674 120.400 -0.076 0.000 2.200 78 D HA -0.386 4.224 4.640 -0.073 -0.014 0.192 78 D C 1.371 177.665 176.300 -0.010 0.000 1.008 78 D CA 3.069 57.037 54.000 -0.053 0.000 0.872 78 D CB -0.511 40.260 40.800 -0.048 0.000 0.923 78 D HN -0.684 7.540 8.370 -0.101 0.086 0.447 79 G N -1.306 107.491 108.800 -0.004 0.000 2.626 79 G HA2 -0.344 3.620 3.960 0.006 0.000 0.224 79 G HA3 -0.344 3.622 3.960 0.009 0.000 0.224 79 G C 0.789 175.701 174.900 0.020 0.000 1.095 79 G CA 1.048 46.153 45.100 0.008 0.000 0.738 79 G HN -0.659 7.627 8.290 -0.011 -0.002 0.600 80 M N -0.863 118.756 119.600 0.031 0.000 2.203 80 M HA -0.171 4.336 4.480 0.046 0.000 0.285 80 M C -1.338 174.987 176.300 0.042 0.000 1.093 80 M CA 1.954 57.282 55.300 0.048 0.000 1.126 80 M CB 0.311 32.959 32.600 0.081 0.000 1.374 80 M HN 0.047 8.178 8.290 0.028 0.175 0.426 81 K N -1.153 119.275 120.400 0.046 0.000 2.371 81 K HA 0.584 5.023 4.320 0.035 -0.097 0.251 81 K C -0.739 175.890 176.600 0.048 0.000 0.934 81 K CA -0.762 55.548 56.287 0.038 0.000 0.798 81 K CB 2.942 35.457 32.500 0.025 0.000 1.204 81 K HN -0.189 8.091 8.250 0.051 0.000 0.427 82 V N 3.198 123.140 119.914 0.047 0.000 2.409 82 V HA 0.138 4.293 4.120 0.059 0.000 0.291 82 V C -0.424 175.690 176.094 0.034 0.000 1.020 82 V CA -0.787 61.546 62.300 0.055 0.000 0.848 82 V CB 1.800 33.673 31.823 0.084 0.000 0.990 82 V HN 1.092 9.219 8.190 0.038 0.086 0.430 83 K N 8.162 128.581 120.400 0.032 0.000 3.069 83 K HA -0.362 3.970 4.320 0.020 0.000 0.267 83 K C -0.066 176.539 176.600 0.008 0.000 1.082 83 K CA 0.609 56.907 56.287 0.018 0.000 0.782 83 K CB -1.822 30.686 32.500 0.015 0.000 1.230 83 K HN 1.101 9.374 8.250 0.038 0.000 0.488 84 G N -5.766 103.041 108.800 0.012 0.000 2.168 84 G HA2 -0.402 3.564 3.960 0.010 0.000 0.263 84 G HA3 -0.402 3.560 3.960 0.003 0.000 0.263 84 G C -0.200 174.700 174.900 0.000 0.000 0.977 84 G CA 0.363 45.467 45.100 0.006 0.000 0.659 84 G HN 0.245 8.533 8.290 0.019 0.013 0.533 85 R N 0.992 121.491 120.500 -0.002 0.000 2.393 85 R HA 0.270 4.600 4.340 -0.015 0.000 0.310 85 R C -1.482 174.817 176.300 -0.002 0.000 0.968 85 R CA -2.156 53.936 56.100 -0.013 0.000 0.867 85 R CB 1.259 31.538 30.300 -0.035 0.000 1.124 85 R HN -0.027 8.028 8.270 0.005 0.218 0.450 86 A N 5.018 127.835 122.820 -0.005 0.000 2.454 86 A HA -0.057 4.270 4.320 0.012 0.000 0.260 86 A C -1.807 175.781 177.584 0.005 0.000 1.106 86 A CA 0.107 52.147 52.037 0.004 0.000 0.780 86 A CB 0.520 19.521 19.000 0.001 0.000 1.044 86 A HN 0.564 8.708 8.150 -0.010 0.000 0.498 87 V N 3.201 123.127 119.914 0.020 0.000 2.834 87 V HA 0.588 4.836 4.120 0.029 -0.110 0.313 87 V C -1.853 174.257 176.094 0.026 0.000 1.060 87 V CA -2.022 60.298 62.300 0.034 0.000 0.989 87 V CB 3.546 35.406 31.823 0.061 0.000 1.041 87 V HN -0.588 7.617 8.190 0.024 0.000 0.459 88 K N 4.373 124.793 120.400 0.034 0.000 2.601 88 K HA 0.301 4.972 4.320 0.013 -0.343 0.249 88 K C -1.805 174.813 176.600 0.030 0.000 0.966 88 K CA -1.204 55.097 56.287 0.022 0.000 0.827 88 K CB 2.864 35.374 32.500 0.016 0.000 1.178 88 K HN 0.636 8.827 8.250 0.051 0.090 0.437 89 I N 5.420 125.999 120.570 0.014 0.000 2.460 89 I HA 0.832 5.231 4.170 0.031 -0.210 0.298 89 I C -0.382 175.738 176.117 0.004 0.000 0.989 89 I CA -0.845 60.463 61.300 0.013 0.000 1.173 89 I CB 2.546 40.545 38.000 -0.002 0.000 1.338 89 I HN -0.348 8.236 8.210 0.001 -0.372 0.456 90 S N 4.129 119.835 115.700 0.010 0.000 2.751 90 S HA 0.350 4.819 4.470 -0.002 0.000 0.310 90 S C -1.140 173.462 174.600 0.003 0.000 1.128 90 S CA -2.131 56.071 58.200 0.004 0.000 0.931 90 S CB 2.914 66.119 63.200 0.009 0.000 1.177 90 S HN 0.664 8.874 8.310 0.019 0.111 0.530 91 G N 0.553 109.353 108.800 -0.000 0.000 2.468 91 G HA2 0.402 4.362 3.960 -0.000 0.000 0.320 91 G HA3 0.402 4.359 3.960 -0.006 0.000 0.320 91 G C -1.631 173.270 174.900 0.002 0.000 1.137 91 G CA -2.515 42.584 45.100 -0.001 0.000 0.984 91 G HN 0.243 8.533 8.290 -0.001 0.000 0.462 92 P HA 0.085 4.508 4.420 0.004 0.000 0.232 92 P C -1.768 175.534 177.300 0.002 0.000 1.738 92 P CA -0.509 62.593 63.100 0.004 0.000 0.948 92 P CB -1.188 30.515 31.700 0.005 0.000 1.943 93 S N 2.281 117.982 115.700 0.001 0.000 2.575 93 S HA 0.221 4.691 4.470 0.001 0.000 0.278 93 S C -1.410 173.190 174.600 0.001 0.000 1.139 93 S CA 0.435 58.635 58.200 0.000 0.000 0.954 93 S CB 2.201 65.400 63.200 -0.001 0.000 1.054 93 S HN -0.050 8.189 8.310 0.001 0.071 0.483 94 S N 2.699 118.400 115.700 0.001 0.000 2.584 94 S HA 0.164 4.635 4.470 0.002 0.000 0.282 94 S C 0.263 174.864 174.600 0.002 0.000 1.138 94 S CA 0.872 59.074 58.200 0.002 0.000 0.987 94 S CB 0.759 63.960 63.200 0.002 0.000 1.137 94 S HN 0.129 8.439 8.310 0.001 0.000 0.457 95 G N 0.000 108.802 108.800 0.003 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 95 G CA 0.000 45.102 45.100 0.003 0.000 0.502 95 G HN 0.000 8.292 8.290 0.003 0.000 0.925