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 3gwk_1_E DATA FIRST_RESID 1 DATA SEQUENCE AMSQIKLTPE ELRSSAQKYT AGSQQVTEVL NLLTQEQAVI DENWDGSTFD DATA SEQUENCE SFEAQFNELS PKITEFAQLL EDINQQLLKV ADIIEQTDAD IASQISG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 M N -0.041 119.558 119.600 -0.001 0.000 2.250 2 M HA 0.413 4.892 4.480 -0.001 0.000 0.344 2 M C -0.194 176.105 176.300 -0.002 0.000 1.150 2 M CA 0.247 55.546 55.300 -0.001 0.000 1.147 2 M CB 1.143 33.742 32.600 -0.000 0.000 1.498 2 M HN -0.106 8.183 8.290 -0.001 0.000 0.461 3 S N 0.414 116.113 115.700 -0.002 0.000 2.446 3 S HA 0.012 4.480 4.470 -0.003 0.000 0.225 3 S C 0.171 174.770 174.600 -0.002 0.000 1.016 3 S CA 0.743 58.942 58.200 -0.002 0.000 0.943 3 S CB 0.136 63.335 63.200 -0.002 0.000 0.786 3 S HN 0.096 8.405 8.310 -0.001 0.000 0.508 4 Q N 1.327 121.126 119.800 -0.001 0.000 2.304 4 Q HA -0.091 4.248 4.340 -0.001 0.000 0.301 4 Q C -1.663 174.337 176.000 -0.001 0.000 1.063 4 Q CA 0.864 56.666 55.803 -0.001 0.000 0.947 4 Q CB 0.584 29.322 28.738 0.000 0.000 1.201 4 Q HN -0.224 8.046 8.270 -0.001 0.000 0.389 5 I N 6.553 127.122 120.570 -0.001 0.000 2.439 5 I HA 0.147 4.317 4.170 -0.000 0.000 0.283 5 I C -0.700 175.418 176.117 0.001 0.000 1.023 5 I CA -0.585 60.715 61.300 -0.001 0.000 1.100 5 I CB 1.253 39.252 38.000 -0.003 0.000 1.238 5 I HN -0.004 8.205 8.210 -0.001 0.000 0.445 6 K N 3.568 123.970 120.400 0.003 0.000 2.155 6 K HA -0.100 4.222 4.320 0.004 0.000 0.203 6 K C 0.084 176.687 176.600 0.006 0.000 1.052 6 K CA 0.593 56.883 56.287 0.004 0.000 0.948 6 K CB 0.175 32.678 32.500 0.006 0.000 0.728 6 K HN 0.037 8.289 8.250 0.003 0.000 0.448 7 L N -0.620 120.607 121.223 0.007 0.000 2.360 7 L HA -0.016 4.519 4.340 0.010 -0.190 0.276 7 L C 0.986 177.860 176.870 0.006 0.000 1.121 7 L CA -0.564 54.281 54.840 0.008 0.000 0.845 7 L CB 0.226 42.291 42.059 0.012 0.000 1.143 7 L HN -0.687 7.547 8.230 0.006 0.000 0.452 8 T N 1.259 115.817 114.554 0.006 0.000 2.813 8 T HA 0.255 4.607 4.350 0.003 0.000 0.297 8 T C -0.240 174.463 174.700 0.004 0.000 1.036 8 T CA -2.363 59.740 62.100 0.005 0.000 1.044 8 T CB 0.491 69.362 68.868 0.005 0.000 0.993 8 T HN 0.101 8.642 8.240 0.007 -0.297 0.535 9 P HA -0.271 4.149 4.420 0.000 0.000 0.215 9 P C 1.314 178.617 177.300 0.005 0.000 1.153 9 P CA 2.890 65.991 63.100 0.002 0.000 0.853 9 P CB 0.024 31.724 31.700 0.000 0.000 0.788 10 E N -1.472 118.732 120.200 0.006 0.000 2.077 10 E HA -0.396 3.959 4.350 0.008 0.000 0.193 10 E C 1.994 178.601 176.600 0.012 0.000 0.989 10 E CA 3.457 59.861 56.400 0.008 0.000 0.800 10 E CB -0.498 29.206 29.700 0.007 0.000 0.746 10 E HN 0.248 8.611 8.360 0.005 0.000 0.452 11 E N -0.484 119.724 120.200 0.013 0.000 2.072 11 E HA -0.300 4.061 4.350 0.019 0.000 0.191 11 E C 2.779 179.393 176.600 0.024 0.000 0.985 11 E CA 2.728 59.139 56.400 0.018 0.000 0.801 11 E CB -0.053 29.657 29.700 0.016 0.000 0.750 11 E HN -0.670 7.696 8.360 0.010 0.000 0.452 12 L N -1.371 119.863 121.223 0.018 0.000 2.083 12 L HA -0.392 3.963 4.340 0.025 0.000 0.209 12 L C 2.235 179.119 176.870 0.024 0.000 1.083 12 L CA 3.381 58.232 54.840 0.018 0.000 0.752 12 L CB -0.518 41.542 42.059 0.003 0.000 0.899 12 L HN 0.240 8.478 8.230 0.013 0.000 0.433 13 R N -1.778 118.734 120.500 0.019 0.000 2.092 13 R HA -0.392 3.959 4.340 0.019 0.000 0.231 13 R C 2.578 178.898 176.300 0.033 0.000 1.119 13 R CA 4.028 60.141 56.100 0.021 0.000 0.970 13 R CB -0.216 30.091 30.300 0.013 0.000 0.864 13 R HN -0.024 8.255 8.270 0.015 0.000 0.440 14 S N -0.122 115.597 115.700 0.031 0.000 2.382 14 S HA -0.166 4.498 4.470 0.027 -0.178 0.228 14 S C 2.083 176.714 174.600 0.052 0.000 1.027 14 S CA 2.999 61.219 58.200 0.032 0.000 0.991 14 S CB -0.525 62.689 63.200 0.024 0.000 0.823 14 S HN -0.203 8.123 8.310 0.027 0.000 0.469 15 S N 1.497 117.243 115.700 0.075 0.000 2.368 15 S HA -0.198 4.334 4.470 0.104 0.000 0.224 15 S C 1.667 176.412 174.600 0.241 0.000 1.029 15 S CA 2.440 60.723 58.200 0.139 0.000 0.988 15 S CB -0.386 62.913 63.200 0.164 0.000 0.838 15 S HN -0.510 7.839 8.310 0.066 0.000 0.462 16 A N 1.995 124.915 122.820 0.166 0.000 1.940 16 A HA -0.439 4.004 4.320 0.206 0.000 0.219 16 A C 1.840 179.512 177.584 0.147 0.000 1.176 16 A CA 3.116 55.246 52.037 0.155 0.000 0.631 16 A CB -0.723 18.305 19.000 0.046 0.000 0.814 16 A HN -0.162 8.052 8.150 0.106 0.000 0.446 17 Q N -2.946 116.907 119.800 0.088 0.000 2.135 17 Q HA -0.415 3.953 4.340 0.046 0.000 0.204 17 Q C 2.703 178.729 176.000 0.044 0.000 0.981 17 Q CA 3.234 59.069 55.803 0.053 0.000 0.856 17 Q CB -0.165 28.592 28.738 0.032 0.000 0.902 17 Q HN -0.290 8.016 8.270 0.076 0.009 0.425 18 K N -0.172 120.248 120.400 0.032 0.000 2.097 18 K HA -0.287 4.002 4.320 -0.050 0.000 0.205 18 K C 2.733 179.268 176.600 -0.108 0.000 1.050 18 K CA 3.055 59.306 56.287 -0.060 0.000 0.938 18 K CB -0.200 32.222 32.500 -0.131 0.000 0.718 18 K HN -0.527 7.652 8.250 0.055 0.104 0.442 19 Y N -1.160 119.120 120.300 -0.034 0.000 2.145 19 Y HA -0.349 4.158 4.550 -0.071 0.000 0.286 19 Y C 2.231 178.092 175.900 -0.064 0.000 1.145 19 Y CA 3.775 61.838 58.100 -0.061 0.000 1.148 19 Y CB -0.155 38.262 38.460 -0.071 0.000 0.981 19 Y HN -0.593 7.820 8.280 0.221 0.000 0.507 20 T N 0.259 114.879 114.554 0.110 0.000 2.857 20 T HA -0.342 4.157 4.350 0.039 -0.125 0.266 20 T C 1.537 176.248 174.700 0.019 0.000 1.048 20 T CA 3.043 65.171 62.100 0.047 0.000 1.139 20 T CB -0.282 68.607 68.868 0.036 0.000 0.874 20 T HN -0.378 7.939 8.240 0.129 0.000 0.455 21 A N 0.263 123.090 122.820 0.012 0.000 1.902 21 A HA -0.261 4.062 4.320 0.006 0.000 0.217 21 A C 1.704 179.284 177.584 -0.005 0.000 1.181 21 A CA 2.952 54.989 52.037 0.001 0.000 0.623 21 A CB -0.745 18.252 19.000 -0.005 0.000 0.818 21 A HN -0.242 7.917 8.150 0.016 0.000 0.443 22 G N -2.539 106.246 108.800 -0.025 0.000 2.408 22 G HA2 -0.413 3.542 3.960 -0.008 0.000 0.217 22 G HA3 -0.413 3.516 3.960 -0.051 0.000 0.217 22 G C 1.184 176.082 174.900 -0.003 0.000 1.150 22 G CA 1.656 46.742 45.100 -0.023 0.000 0.776 22 G HN -0.085 8.181 8.290 -0.040 0.000 0.542 23 S N 1.846 117.534 115.700 -0.019 0.000 2.359 23 S HA -0.488 3.963 4.470 -0.031 0.000 0.224 23 S C 1.563 176.171 174.600 0.013 0.000 1.035 23 S CA 3.342 61.532 58.200 -0.017 0.000 1.018 23 S CB -0.180 63.005 63.200 -0.024 0.000 0.876 23 S HN -0.254 8.044 8.310 -0.020 0.000 0.448 24 Q N 1.393 121.201 119.800 0.013 0.000 2.084 24 Q HA -0.410 3.943 4.340 0.021 0.000 0.202 24 Q C 2.482 178.499 176.000 0.028 0.000 0.978 24 Q CA 3.290 59.105 55.803 0.020 0.000 0.844 24 Q CB -0.041 28.706 28.738 0.016 0.000 0.898 24 Q HN -0.466 7.810 8.270 0.009 0.000 0.426 25 Q N -0.774 119.043 119.800 0.028 0.000 2.079 25 Q HA -0.266 4.093 4.340 0.032 0.000 0.200 25 Q C 2.839 178.869 176.000 0.050 0.000 0.974 25 Q CA 3.112 58.936 55.803 0.035 0.000 0.840 25 Q CB 0.234 28.990 28.738 0.029 0.000 0.898 25 Q HN -0.493 7.791 8.270 0.023 0.000 0.430 26 V N 0.513 120.467 119.914 0.066 0.000 2.343 26 V HA -0.521 3.651 4.120 0.086 0.000 0.247 26 V C 1.722 177.861 176.094 0.074 0.000 1.051 26 V CA 4.552 66.907 62.300 0.091 0.000 1.036 26 V CB -0.174 31.745 31.823 0.160 0.000 0.654 26 V HN -0.023 8.205 8.190 0.064 0.000 0.451 27 T N 2.139 116.730 114.554 0.063 0.000 2.788 27 T HA -0.395 3.991 4.350 0.060 0.000 0.268 27 T C 1.750 176.484 174.700 0.056 0.000 1.044 27 T CA 5.578 67.712 62.100 0.056 0.000 1.139 27 T CB -0.323 68.571 68.868 0.044 0.000 0.867 27 T HN -0.309 7.965 8.240 0.056 0.000 0.454 28 E N 1.883 122.113 120.200 0.050 0.000 2.077 28 E HA -0.327 4.052 4.350 0.048 0.000 0.193 28 E C 2.439 179.076 176.600 0.061 0.000 0.989 28 E CA 3.371 59.801 56.400 0.049 0.000 0.800 28 E CB -0.122 29.602 29.700 0.039 0.000 0.746 28 E HN -0.390 7.997 8.360 0.046 0.000 0.452 29 V N 0.300 120.253 119.914 0.064 0.000 2.295 29 V HA -0.469 3.697 4.120 0.076 0.000 0.246 29 V C 1.921 178.080 176.094 0.108 0.000 1.049 29 V CA 4.162 66.508 62.300 0.078 0.000 1.024 29 V CB -0.073 31.791 31.823 0.068 0.000 0.648 29 V HN -0.450 7.776 8.190 0.060 0.000 0.447 30 L N -0.609 120.672 121.223 0.097 0.000 2.042 30 L HA -0.416 4.019 4.340 0.158 0.000 0.210 30 L C 1.693 178.661 176.870 0.162 0.000 1.076 30 L CA 3.445 58.360 54.840 0.126 0.000 0.749 30 L CB -0.338 41.763 42.059 0.070 0.000 0.893 30 L HN -0.072 8.205 8.230 0.078 0.000 0.432 31 N N -0.800 117.966 118.700 0.111 0.000 2.043 31 N HA -0.365 4.435 4.740 0.100 0.000 0.193 31 N C 2.510 178.077 175.510 0.094 0.000 1.037 31 N CA 2.940 56.047 53.050 0.096 0.000 0.851 31 N CB -0.540 37.987 38.487 0.066 0.000 1.027 31 N HN -0.105 8.330 8.380 0.091 0.000 0.422 32 L N 0.704 121.979 121.223 0.086 0.000 2.017 32 L HA -0.304 4.068 4.340 0.052 0.000 0.208 32 L C 1.368 178.284 176.870 0.077 0.000 1.073 32 L CA 3.323 58.205 54.840 0.069 0.000 0.745 32 L CB -0.017 42.079 42.059 0.061 0.000 0.894 32 L HN -0.174 8.107 8.230 0.085 0.000 0.432 33 L N -4.489 116.815 121.223 0.134 0.000 2.446 33 L HA -0.276 4.103 4.340 0.063 0.000 0.219 33 L C 2.008 178.904 176.870 0.043 0.000 1.116 33 L CA 1.921 56.842 54.840 0.135 0.000 0.844 33 L CB -0.807 41.421 42.059 0.281 0.000 0.970 33 L HN -0.130 8.201 8.230 0.167 0.000 0.457 34 T N 2.856 117.514 114.554 0.173 0.000 2.708 34 T HA -0.498 3.824 4.350 -0.046 0.000 0.266 34 T C 1.521 176.207 174.700 -0.023 0.000 1.037 34 T CA 5.738 67.888 62.100 0.083 0.000 1.146 34 T CB -0.238 68.753 68.868 0.206 0.000 0.865 34 T HN 0.084 8.472 8.240 0.246 0.000 0.435 35 Q N 0.964 120.773 119.800 0.015 0.000 2.119 35 Q HA -0.329 4.010 4.340 -0.001 0.000 0.201 35 Q C 2.167 178.148 176.000 -0.031 0.000 0.972 35 Q CA 3.267 59.069 55.803 -0.002 0.000 0.847 35 Q CB 0.000 28.748 28.738 0.015 0.000 0.903 35 Q HN -0.628 7.669 8.270 0.044 0.000 0.433 36 E N -0.426 119.749 120.200 -0.041 0.000 2.208 36 E HA -0.281 4.044 4.350 -0.043 0.000 0.193 36 E C 2.505 179.048 176.600 -0.095 0.000 0.988 36 E CA 2.606 58.973 56.400 -0.055 0.000 0.828 36 E CB -0.397 29.281 29.700 -0.035 0.000 0.763 36 E HN -0.498 7.764 8.360 -0.026 0.082 0.478 37 Q N -1.311 118.384 119.800 -0.173 0.000 2.124 37 Q HA -0.287 3.979 4.340 -0.123 0.000 0.202 37 Q C 2.423 178.372 176.000 -0.085 0.000 0.977 37 Q CA 2.828 58.516 55.803 -0.190 0.000 0.850 37 Q CB -0.400 28.057 28.738 -0.468 0.000 0.901 37 Q HN -0.045 8.092 8.270 -0.221 0.000 0.429 38 A N -0.567 122.209 122.820 -0.072 0.000 1.930 38 A HA -0.209 4.100 4.320 -0.018 0.000 0.217 38 A C 1.711 179.281 177.584 -0.024 0.000 1.175 38 A CA 2.917 54.936 52.037 -0.030 0.000 0.627 38 A CB -0.688 18.302 19.000 -0.017 0.000 0.815 38 A HN -0.632 7.469 8.150 -0.082 0.000 0.443 39 V N -0.291 119.602 119.914 -0.036 0.000 2.295 39 V HA -0.614 3.492 4.120 -0.024 0.000 0.246 39 V C 1.925 177.995 176.094 -0.041 0.000 1.049 39 V CA 4.446 66.725 62.300 -0.035 0.000 1.024 39 V CB -0.102 31.697 31.823 -0.041 0.000 0.648 39 V HN -0.638 7.449 8.190 -0.042 0.078 0.447 40 I N -0.977 119.551 120.570 -0.071 0.000 2.226 40 I HA -0.633 3.482 4.170 -0.091 0.000 0.245 40 I C 1.588 177.690 176.117 -0.025 0.000 1.100 40 I CA 4.005 65.240 61.300 -0.108 0.000 1.374 40 I CB -0.283 37.537 38.000 -0.300 0.000 1.057 40 I HN -0.428 7.734 8.210 -0.079 0.000 0.413 41 D N -0.940 119.460 120.400 0.000 0.000 2.104 41 D HA -0.322 4.356 4.640 0.064 0.000 0.194 41 D C 2.922 179.252 176.300 0.050 0.000 0.994 41 D CA 3.069 57.096 54.000 0.045 0.000 0.830 41 D CB -0.049 40.777 40.800 0.044 0.000 0.959 41 D HN -0.372 7.993 8.370 -0.009 0.000 0.452 42 E N -0.340 119.878 120.200 0.029 0.000 2.110 42 E HA -0.185 4.183 4.350 0.031 0.000 0.193 42 E C 1.652 178.275 176.600 0.039 0.000 0.988 42 E CA 2.235 58.652 56.400 0.028 0.000 0.804 42 E CB 0.004 29.710 29.700 0.010 0.000 0.745 42 E HN -0.291 8.078 8.360 0.015 0.000 0.458 43 N N -4.111 114.613 118.700 0.040 0.000 2.214 43 N HA 0.046 4.796 4.740 0.016 0.000 0.214 43 N C -1.223 174.334 175.510 0.077 0.000 1.132 43 N CA 0.583 53.647 53.050 0.024 0.000 0.856 43 N CB 1.714 40.185 38.487 -0.026 0.000 1.020 43 N HN -0.625 7.639 8.380 0.036 0.138 0.509 44 W N 1.753 123.004 121.300 -0.082 0.000 2.563 44 W HA 0.221 4.843 4.660 -0.063 0.000 0.301 44 W C -2.417 174.089 176.519 -0.021 0.000 1.006 44 W CA -2.067 55.235 57.345 -0.071 0.000 1.382 44 W CB 0.980 30.357 29.460 -0.139 0.000 1.262 44 W HN -0.554 7.697 8.180 0.214 0.056 0.403 45 D N 5.947 126.557 120.400 0.350 0.000 2.362 45 D HA -0.048 4.675 4.640 0.137 0.000 0.242 45 D C 1.011 177.423 176.300 0.186 0.000 1.132 45 D CA 0.460 54.577 54.000 0.195 0.000 0.907 45 D CB 0.869 41.749 40.800 0.133 0.000 1.195 45 D HN -0.066 8.492 8.370 0.314 0.000 0.429 46 G N 1.274 110.124 108.800 0.082 0.000 2.627 46 G HA2 -0.189 3.793 3.960 0.036 0.000 0.214 46 G HA3 -0.189 3.811 3.960 0.067 0.000 0.214 46 G C -0.482 174.400 174.900 -0.031 0.000 1.331 46 G CA -0.482 44.642 45.100 0.041 0.000 0.891 46 G HN -0.081 8.249 8.290 0.066 0.000 0.539 47 S N -1.733 113.943 115.700 -0.040 0.000 2.540 47 S HA 0.193 4.910 4.470 -0.070 -0.289 0.218 47 S C 1.882 176.411 174.600 -0.120 0.000 0.977 47 S CA -0.074 58.084 58.200 -0.069 0.000 0.918 47 S CB 0.983 64.160 63.200 -0.039 0.000 0.806 47 S HN 0.117 8.419 8.310 -0.014 0.000 0.496 48 T N 5.785 120.235 114.554 -0.173 0.000 2.720 48 T HA -0.315 3.990 4.350 -0.076 0.000 0.268 48 T C 0.899 175.454 174.700 -0.242 0.000 1.037 48 T CA 3.777 65.772 62.100 -0.175 0.000 1.144 48 T CB -0.036 68.782 68.868 -0.083 0.000 0.864 48 T HN 0.243 8.382 8.240 -0.168 0.000 0.444 49 F N -0.243 119.311 119.950 -0.660 0.000 2.773 49 F HA 0.104 4.459 4.527 -0.287 0.000 0.304 49 F C -0.606 175.089 175.800 -0.175 0.000 1.129 49 F CA -1.205 56.516 58.000 -0.464 0.000 1.378 49 F CB 0.376 38.937 39.000 -0.732 0.000 1.095 49 F HN -0.210 7.778 8.300 -0.521 0.000 0.565 50 D N 0.787 121.094 120.400 -0.154 0.000 2.149 50 D HA -0.309 4.274 4.640 -0.095 0.000 0.198 50 D C 1.902 178.081 176.300 -0.201 0.000 0.990 50 D CA 3.566 57.485 54.000 -0.136 0.000 0.839 50 D CB -0.517 40.224 40.800 -0.097 0.000 0.948 50 D HN -0.352 7.747 8.370 -0.148 0.182 0.460 51 S N -0.660 114.875 115.700 -0.274 0.000 2.371 51 S HA -0.221 4.096 4.470 -0.255 0.000 0.224 51 S C 1.754 176.085 174.600 -0.449 0.000 1.029 51 S CA 2.876 60.869 58.200 -0.346 0.000 0.978 51 S CB -0.355 62.604 63.200 -0.400 0.000 0.833 51 S HN -0.029 8.109 8.310 -0.267 0.012 0.466 52 F N 0.771 120.409 119.950 -0.520 0.000 2.171 52 F HA -0.323 3.980 4.527 -0.372 0.000 0.300 52 F C 1.633 177.157 175.800 -0.461 0.000 1.090 52 F CA 3.392 61.018 58.000 -0.623 0.000 1.293 52 F CB -0.341 37.911 39.000 -1.247 0.000 1.013 52 F HN -0.262 7.674 8.300 -0.606 0.000 0.486 53 E N 0.164 120.175 120.200 -0.315 0.000 2.058 53 E HA -0.525 3.821 4.350 -0.008 0.000 0.194 53 E C 1.596 178.200 176.600 0.008 0.000 0.997 53 E CA 3.279 59.638 56.400 -0.069 0.000 0.801 53 E CB 0.019 29.707 29.700 -0.019 0.000 0.746 53 E HN -0.240 7.843 8.360 -0.462 0.000 0.450 54 A N -0.862 121.924 122.820 -0.057 0.000 1.902 54 A HA -0.408 3.911 4.320 -0.002 0.000 0.217 54 A C 2.322 179.899 177.584 -0.011 0.000 1.181 54 A CA 3.321 55.339 52.037 -0.032 0.000 0.623 54 A CB -0.598 18.357 19.000 -0.075 0.000 0.818 54 A HN -0.073 8.010 8.150 -0.112 0.000 0.443 55 Q N -1.075 118.702 119.800 -0.040 0.000 2.084 55 Q HA -0.358 3.955 4.340 -0.045 0.000 0.202 55 Q C 2.466 178.502 176.000 0.059 0.000 0.978 55 Q CA 2.831 58.622 55.803 -0.020 0.000 0.844 55 Q CB 0.001 28.704 28.738 -0.058 0.000 0.898 55 Q HN -0.310 7.906 8.270 -0.091 0.000 0.426 56 F N 0.914 120.853 119.950 -0.020 0.000 2.102 56 F HA -0.423 4.116 4.527 0.020 0.000 0.298 56 F C 1.238 177.042 175.800 0.007 0.000 1.105 56 F CA 3.526 61.535 58.000 0.013 0.000 1.239 56 F CB 0.236 39.262 39.000 0.044 0.000 0.991 56 F HN -0.209 8.249 8.300 0.264 0.000 0.474 57 N N -1.424 117.441 118.700 0.275 0.000 2.244 57 N HA -0.269 4.615 4.740 0.240 0.000 0.183 57 N C 1.756 177.297 175.510 0.051 0.000 1.016 57 N CA 2.655 55.810 53.050 0.175 0.000 0.866 57 N CB -0.543 38.022 38.487 0.130 0.000 0.980 57 N HN -0.399 8.134 8.380 0.255 0.000 0.430 58 E N -0.239 119.968 120.200 0.013 0.000 2.158 58 E HA -0.076 4.268 4.350 -0.011 0.000 0.191 58 E C 1.196 177.766 176.600 -0.051 0.000 0.982 58 E CA 1.863 58.251 56.400 -0.019 0.000 0.823 58 E CB 0.139 29.823 29.700 -0.028 0.000 0.766 58 E HN -0.508 7.847 8.360 0.021 0.017 0.468 59 L N -1.959 119.207 121.223 -0.095 0.000 2.209 59 L HA -0.101 4.176 4.340 -0.105 0.000 0.207 59 L C 1.516 178.290 176.870 -0.161 0.000 1.094 59 L CA 1.717 56.473 54.840 -0.139 0.000 0.790 59 L CB 0.084 42.029 42.059 -0.191 0.000 0.932 59 L HN -0.735 7.435 8.230 -0.100 0.000 0.447 60 S N 0.152 115.732 115.700 -0.199 0.000 2.378 60 S HA -0.416 3.894 4.470 -0.266 0.000 0.229 60 S C -0.509 174.052 174.600 -0.065 0.000 1.052 60 S CA 5.517 63.614 58.200 -0.173 0.000 1.084 60 S CB -1.595 61.563 63.200 -0.069 0.000 0.950 60 S HN -0.211 7.981 8.310 -0.195 0.000 0.440 61 P HA -0.108 4.317 4.420 0.009 0.000 0.218 61 P C 1.508 178.809 177.300 0.001 0.000 1.149 61 P CA 2.337 65.436 63.100 -0.003 0.000 0.817 61 P CB -0.527 31.174 31.700 0.003 0.000 0.785 62 K N -2.024 118.366 120.400 -0.018 0.000 2.148 62 K HA -0.185 4.145 4.320 0.018 0.000 0.204 62 K C 2.509 179.123 176.600 0.023 0.000 1.050 62 K CA 2.418 58.703 56.287 -0.004 0.000 0.942 62 K CB -0.860 31.616 32.500 -0.040 0.000 0.724 62 K HN -0.478 7.741 8.250 -0.037 0.009 0.446 63 I N -0.308 120.253 120.570 -0.015 0.000 2.202 63 I HA -0.330 3.867 4.170 0.045 0.000 0.242 63 I C 1.992 178.166 176.117 0.096 0.000 1.091 63 I CA 2.447 63.762 61.300 0.025 0.000 1.368 63 I CB -1.534 36.434 38.000 -0.053 0.000 1.058 63 I HN -0.369 7.715 8.210 -0.054 0.094 0.410 64 T N 3.333 117.918 114.554 0.053 0.000 2.720 64 T HA -0.445 3.940 4.350 0.059 0.000 0.268 64 T C 1.993 176.734 174.700 0.069 0.000 1.037 64 T CA 5.516 67.650 62.100 0.057 0.000 1.144 64 T CB -0.344 68.547 68.868 0.038 0.000 0.864 64 T HN -0.275 7.980 8.240 0.025 0.000 0.444 65 E N 1.382 121.628 120.200 0.077 0.000 2.072 65 E HA -0.322 4.059 4.350 0.053 0.000 0.191 65 E C 2.047 178.721 176.600 0.125 0.000 0.985 65 E CA 2.879 59.327 56.400 0.079 0.000 0.801 65 E CB -0.216 29.528 29.700 0.073 0.000 0.750 65 E HN -0.504 7.820 8.360 0.068 0.076 0.452 66 F N 0.796 120.746 119.950 0.000 0.000 2.102 66 F HA -0.457 4.079 4.527 0.015 0.000 0.298 66 F C 0.899 176.712 175.800 0.022 0.000 1.105 66 F CA 3.479 61.485 58.000 0.010 0.000 1.239 66 F CB 0.295 39.296 39.000 0.002 0.000 0.991 66 F HN -0.143 8.331 8.300 0.289 0.000 0.474 67 A N -2.149 120.715 122.820 0.072 0.000 1.933 67 A HA -0.473 3.783 4.320 -0.107 0.000 0.218 67 A C 1.755 179.300 177.584 -0.066 0.000 1.175 67 A CA 3.211 55.228 52.037 -0.033 0.000 0.628 67 A CB -0.861 18.164 19.000 0.042 0.000 0.814 67 A HN -0.009 8.247 8.150 0.176 0.000 0.444 68 Q N -0.728 119.056 119.800 -0.027 0.000 2.079 68 Q HA -0.251 4.073 4.340 -0.027 0.000 0.200 68 Q C 2.177 178.141 176.000 -0.060 0.000 0.974 68 Q CA 2.503 58.288 55.803 -0.030 0.000 0.840 68 Q CB -0.235 28.500 28.738 -0.006 0.000 0.898 68 Q HN -0.466 7.807 8.270 0.005 0.000 0.430 69 L N 0.427 121.602 121.223 -0.079 0.000 2.012 69 L HA -0.309 3.989 4.340 -0.070 0.000 0.210 69 L C 1.607 178.391 176.870 -0.143 0.000 1.073 69 L CA 3.224 58.004 54.840 -0.101 0.000 0.748 69 L CB -0.353 41.657 42.059 -0.081 0.000 0.891 69 L HN -0.188 8.004 8.230 -0.063 0.000 0.431 70 L N -2.858 118.237 121.223 -0.213 0.000 2.046 70 L HA -0.476 3.849 4.340 -0.025 0.000 0.208 70 L C 2.304 179.146 176.870 -0.046 0.000 1.077 70 L CA 3.303 58.075 54.840 -0.112 0.000 0.747 70 L CB -0.875 41.070 42.059 -0.189 0.000 0.896 70 L HN -0.284 7.770 8.230 -0.294 0.000 0.432 71 E N -1.147 119.017 120.200 -0.059 0.000 2.077 71 E HA -0.373 3.965 4.350 -0.020 0.000 0.193 71 E C 2.535 179.100 176.600 -0.059 0.000 0.989 71 E CA 2.852 59.229 56.400 -0.039 0.000 0.800 71 E CB -0.799 28.884 29.700 -0.029 0.000 0.746 71 E HN -0.584 7.732 8.360 -0.073 0.000 0.452 72 D N -0.318 120.038 120.400 -0.073 0.000 2.117 72 D HA -0.178 4.424 4.640 -0.064 0.000 0.197 72 D C 2.559 178.787 176.300 -0.120 0.000 0.987 72 D CA 3.145 57.097 54.000 -0.079 0.000 0.829 72 D CB -0.443 40.316 40.800 -0.069 0.000 0.961 72 D HN -0.216 8.036 8.370 -0.072 0.074 0.460 73 I N -0.537 119.922 120.570 -0.186 0.000 2.179 73 I HA -0.601 3.408 4.170 -0.270 0.000 0.242 73 I C 1.480 177.414 176.117 -0.304 0.000 1.088 73 I CA 4.065 65.171 61.300 -0.322 0.000 1.357 73 I CB -0.152 37.489 38.000 -0.598 0.000 1.051 73 I HN -0.118 7.986 8.210 -0.177 0.000 0.409 74 N N -0.175 118.400 118.700 -0.210 0.000 2.037 74 N HA -0.500 4.184 4.740 -0.093 0.000 0.196 74 N C 1.989 177.451 175.510 -0.080 0.000 1.034 74 N CA 3.670 56.663 53.050 -0.095 0.000 0.861 74 N CB -0.169 38.314 38.487 -0.007 0.000 1.039 74 N HN -0.352 7.927 8.380 -0.169 0.000 0.427 75 Q N -1.609 118.148 119.800 -0.071 0.000 2.084 75 Q HA -0.359 3.958 4.340 -0.039 0.000 0.202 75 Q C 2.757 178.722 176.000 -0.059 0.000 0.978 75 Q CA 3.014 58.785 55.803 -0.053 0.000 0.844 75 Q CB -0.555 28.157 28.738 -0.044 0.000 0.898 75 Q HN -0.275 7.951 8.270 -0.075 0.000 0.426 76 Q N -0.572 119.179 119.800 -0.082 0.000 2.172 76 Q HA -0.164 4.142 4.340 -0.058 0.000 0.200 76 Q C 2.686 178.641 176.000 -0.076 0.000 0.964 76 Q CA 1.921 57.678 55.803 -0.075 0.000 0.855 76 Q CB -0.270 28.416 28.738 -0.086 0.000 0.918 76 Q HN -0.425 7.785 8.270 -0.100 0.000 0.444 77 L N 0.023 121.185 121.223 -0.101 0.000 2.046 77 L HA -0.364 3.931 4.340 -0.075 0.000 0.208 77 L C 2.165 179.008 176.870 -0.045 0.000 1.077 77 L CA 3.444 58.236 54.840 -0.081 0.000 0.747 77 L CB -0.359 41.640 42.059 -0.101 0.000 0.896 77 L HN 0.085 8.237 8.230 -0.130 0.000 0.432 78 L N -2.649 118.550 121.223 -0.039 0.000 2.093 78 L HA -0.441 3.889 4.340 -0.017 0.000 0.208 78 L C 2.034 178.890 176.870 -0.022 0.000 1.085 78 L CA 3.304 58.130 54.840 -0.023 0.000 0.755 78 L CB -0.814 41.234 42.059 -0.018 0.000 0.904 78 L HN -0.209 7.993 8.230 -0.046 0.000 0.435 79 K N -1.133 119.250 120.400 -0.028 0.000 2.026 79 K HA -0.345 3.963 4.320 -0.019 0.000 0.208 79 K C 2.566 179.153 176.600 -0.022 0.000 1.048 79 K CA 3.590 59.863 56.287 -0.024 0.000 0.929 79 K CB 0.019 32.502 32.500 -0.027 0.000 0.713 79 K HN -0.566 7.663 8.250 -0.034 0.000 0.439 80 V N -3.566 116.332 119.914 -0.027 0.000 2.427 80 V HA -0.386 3.722 4.120 -0.021 0.000 0.248 80 V C 1.336 177.420 176.094 -0.017 0.000 1.051 80 V CA 3.667 65.953 62.300 -0.023 0.000 1.048 80 V CB -0.423 31.384 31.823 -0.028 0.000 0.666 80 V HN -0.157 8.013 8.190 -0.033 0.000 0.456 81 A N 0.284 123.094 122.820 -0.016 0.000 1.908 81 A HA -0.435 3.880 4.320 -0.008 0.000 0.218 81 A C 1.671 179.251 177.584 -0.008 0.000 1.181 81 A CA 3.432 55.463 52.037 -0.010 0.000 0.627 81 A CB -0.709 18.286 19.000 -0.007 0.000 0.818 81 A HN -0.041 8.097 8.150 -0.019 0.000 0.445 82 D N -1.079 119.316 120.400 -0.010 0.000 2.144 82 D HA -0.196 4.440 4.640 -0.006 0.000 0.200 82 D C 2.449 178.744 176.300 -0.008 0.000 0.978 82 D CA 3.515 57.510 54.000 -0.008 0.000 0.833 82 D CB -0.329 40.466 40.800 -0.008 0.000 0.961 82 D HN -0.640 7.723 8.370 -0.012 0.000 0.470 83 I N 0.202 120.767 120.570 -0.009 0.000 2.179 83 I HA -0.527 3.638 4.170 -0.008 0.000 0.242 83 I C 1.825 177.938 176.117 -0.007 0.000 1.088 83 I CA 4.187 65.482 61.300 -0.009 0.000 1.357 83 I CB 0.046 38.040 38.000 -0.010 0.000 1.051 83 I HN -0.640 7.564 8.210 -0.011 0.000 0.409 84 I N -0.790 119.776 120.570 -0.007 0.000 2.226 84 I HA -0.580 3.587 4.170 -0.005 0.000 0.245 84 I C 1.618 177.732 176.117 -0.004 0.000 1.100 84 I CA 4.464 65.761 61.300 -0.005 0.000 1.374 84 I CB -0.389 37.608 38.000 -0.005 0.000 1.057 84 I HN -0.065 8.140 8.210 -0.008 0.000 0.413 85 E N 0.063 120.261 120.200 -0.004 0.000 2.077 85 E HA -0.487 3.862 4.350 -0.002 0.000 0.193 85 E C 2.150 178.749 176.600 -0.003 0.000 0.989 85 E CA 3.328 59.727 56.400 -0.003 0.000 0.800 85 E CB -0.225 29.474 29.700 -0.002 0.000 0.746 85 E HN -0.197 8.161 8.360 -0.005 0.000 0.452 86 Q N -0.585 119.213 119.800 -0.003 0.000 2.050 86 Q HA -0.269 4.069 4.340 -0.003 0.000 0.202 86 Q C 2.274 178.273 176.000 -0.003 0.000 0.980 86 Q CA 2.881 58.683 55.803 -0.003 0.000 0.840 86 Q CB -0.386 28.350 28.738 -0.004 0.000 0.898 86 Q HN -0.535 7.733 8.270 -0.004 0.000 0.424 87 T N 2.941 117.493 114.554 -0.003 0.000 2.684 87 T HA -0.422 3.926 4.350 -0.003 0.000 0.267 87 T C 1.795 176.494 174.700 -0.002 0.000 1.036 87 T CA 5.249 67.347 62.100 -0.003 0.000 1.148 87 T CB -0.344 68.522 68.868 -0.003 0.000 0.863 87 T HN -0.477 7.761 8.240 -0.004 0.000 0.436 88 D N 1.125 121.524 120.400 -0.002 0.000 2.123 88 D HA -0.267 4.372 4.640 -0.001 0.000 0.196 88 D C 2.021 178.321 176.300 -0.001 0.000 0.992 88 D CA 3.415 57.414 54.000 -0.001 0.000 0.833 88 D CB -0.573 40.226 40.800 -0.001 0.000 0.954 88 D HN -0.121 8.248 8.370 -0.002 0.000 0.455 89 A N -0.609 122.210 122.820 -0.001 0.000 1.902 89 A HA -0.300 4.019 4.320 -0.001 0.000 0.217 89 A C 2.045 179.629 177.584 -0.001 0.000 1.181 89 A CA 3.145 55.182 52.037 -0.001 0.000 0.623 89 A CB -0.575 18.424 19.000 -0.001 0.000 0.818 89 A HN -0.287 7.862 8.150 -0.001 0.000 0.443 90 D N -0.661 119.738 120.400 -0.001 0.000 2.117 90 D HA -0.212 4.427 4.640 -0.001 0.000 0.198 90 D C 2.426 178.726 176.300 -0.001 0.000 0.982 90 D CA 3.334 57.333 54.000 -0.001 0.000 0.828 90 D CB -0.272 40.527 40.800 -0.002 0.000 0.967 90 D HN -0.339 7.948 8.370 -0.002 0.083 0.464 91 I N -0.142 120.427 120.570 -0.001 0.000 2.202 91 I HA -0.505 3.664 4.170 -0.001 0.000 0.242 91 I C 1.499 177.615 176.117 -0.001 0.000 1.091 91 I CA 3.911 65.211 61.300 -0.001 0.000 1.368 91 I CB -0.219 37.781 38.000 -0.001 0.000 1.058 91 I HN -0.126 8.083 8.210 -0.001 0.000 0.410 92 A N -0.743 122.077 122.820 -0.001 0.000 1.883 92 A HA -0.404 3.916 4.320 -0.000 0.000 0.217 92 A C 2.035 179.619 177.584 -0.000 0.000 1.186 92 A CA 3.494 55.531 52.037 -0.000 0.000 0.624 92 A CB -1.012 17.988 19.000 -0.000 0.000 0.822 92 A HN 0.020 8.169 8.150 -0.001 0.000 0.444 93 S N -1.004 114.696 115.700 -0.000 0.000 2.368 93 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 93 S C 2.092 176.692 174.600 -0.001 0.000 1.030 93 S CA 2.725 60.925 58.200 -0.000 0.000 0.999 93 S CB -0.160 63.039 63.200 -0.001 0.000 0.844 93 S HN -0.333 7.977 8.310 -0.001 0.000 0.459 94 Q N 1.893 121.693 119.800 -0.001 0.000 2.061 94 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 94 Q C 2.776 178.775 176.000 -0.000 0.000 0.984 94 Q CA 2.557 58.359 55.803 -0.001 0.000 0.846 94 Q CB -0.370 28.368 28.738 -0.001 0.000 0.902 94 Q HN -0.420 7.850 8.270 -0.001 0.000 0.421 95 I N -0.303 120.267 120.570 -0.000 0.000 2.286 95 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 95 I C 1.814 177.931 176.117 -0.000 0.000 1.104 95 I CA 1.755 63.055 61.300 -0.000 0.000 1.397 95 I CB -0.578 37.422 38.000 -0.000 0.000 1.072 95 I HN -0.314 7.896 8.210 -0.000 0.000 0.417 96 S N -0.931 114.769 115.700 -0.000 0.000 2.436 96 S HA -0.075 4.395 4.470 0.000 0.000 0.228 96 S C 1.338 175.938 174.600 -0.000 0.000 1.014 96 S CA 0.871 59.071 58.200 -0.000 0.000 0.950 96 S CB 0.472 63.672 63.200 -0.000 0.000 0.784 96 S HN -0.340 7.970 8.310 -0.000 0.000 0.504 97 G N 0.000 108.800 108.800 -0.000 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 4.027 3.960 -0.000 -0.068 0.244 97 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 97 G HN 0.000 8.252 8.290 -0.000 0.038 0.925