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 1x5r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGGQ IVHTETTEVV LCGDPLSGFG LQLQGGIFAT ETLSSPPLVC DATA SEQUENCE FIEPDSPAER CGLLQVGDRV LSINGIATED GTMEEANQLL RDAALAHKVV DATA SEQUENCE LEVEFDSGPS 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 2.917 118.617 115.700 0.000 0.000 2.665 2 S HA 0.206 4.676 4.470 0.000 0.000 0.230 2 S C -1.097 173.503 174.600 0.000 0.000 1.326 2 S CA -0.262 57.938 58.200 0.000 0.000 1.055 2 S CB 0.070 63.270 63.200 0.001 0.000 1.178 2 S HN -0.060 8.250 8.310 0.001 0.000 0.489 3 S N 5.250 120.950 115.700 0.000 0.000 2.489 3 S HA 0.110 4.580 4.470 0.000 0.000 0.277 3 S C 0.447 175.047 174.600 -0.000 0.000 1.230 3 S CA -0.071 58.129 58.200 -0.000 0.000 1.053 3 S CB 1.135 64.335 63.200 -0.000 0.000 0.955 3 S HN -0.026 8.284 8.310 -0.000 0.000 0.488 4 G N 3.522 112.322 108.800 -0.000 0.000 2.491 4 G HA2 0.031 3.991 3.960 -0.000 0.000 0.242 4 G HA3 0.031 3.991 3.960 0.000 0.000 0.242 4 G C -0.977 173.923 174.900 -0.000 0.000 1.266 4 G CA -0.141 44.959 45.100 -0.000 0.000 0.844 4 G HN 0.022 8.312 8.290 0.000 0.000 0.571 5 S N -0.450 115.249 115.700 -0.000 0.000 2.595 5 S HA 0.181 4.651 4.470 -0.001 0.000 0.281 5 S C -1.054 173.545 174.600 -0.000 0.000 1.117 5 S CA -0.461 57.739 58.200 -0.001 0.000 0.873 5 S CB 0.495 63.694 63.200 -0.001 0.000 1.108 5 S HN 0.022 8.332 8.310 -0.000 0.000 0.477 6 S N 0.760 116.460 115.700 -0.000 0.000 2.633 6 S HA 0.213 4.683 4.470 -0.000 0.000 0.271 6 S C -1.332 173.268 174.600 -0.000 0.000 1.112 6 S CA -0.327 57.873 58.200 -0.000 0.000 0.828 6 S CB 1.254 64.454 63.200 0.000 0.000 1.086 6 S HN 0.358 8.668 8.310 -0.001 0.000 0.461 7 G N 0.876 109.676 108.800 -0.000 0.000 3.957 7 G HA2 0.350 4.310 3.960 -0.000 0.000 0.131 7 G HA3 0.350 4.310 3.960 -0.001 0.000 0.131 7 G C -0.230 174.670 174.900 -0.000 0.000 2.236 7 G CA 0.356 45.456 45.100 -0.000 0.000 1.096 7 G HN 1.041 9.331 8.290 0.000 0.000 0.322 8 G N -0.055 108.745 108.800 -0.000 0.000 2.726 8 G HA2 0.142 4.102 3.960 0.000 0.000 0.198 8 G HA3 0.142 4.101 3.960 -0.001 0.000 0.198 8 G C -0.649 174.251 174.900 -0.000 0.000 1.195 8 G CA -0.230 44.870 45.100 -0.000 0.000 0.951 8 G HN 0.147 8.436 8.290 -0.001 0.000 0.532 9 G N -0.739 108.060 108.800 -0.000 0.000 2.408 9 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.204 9 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.204 9 G C -1.961 172.940 174.900 0.002 0.000 1.186 9 G CA -0.313 44.787 45.100 -0.000 0.000 1.139 9 G HN -0.057 8.233 8.290 -0.001 0.000 0.563 10 Q N -0.433 119.370 119.800 0.004 0.000 2.575 10 Q HA 0.209 4.554 4.340 0.007 0.000 0.290 10 Q C -0.849 175.160 176.000 0.014 0.000 0.963 10 Q CA -0.614 55.194 55.803 0.008 0.000 0.783 10 Q CB 2.775 31.518 28.738 0.008 0.000 1.467 10 Q HN 0.143 8.415 8.270 0.004 0.000 0.402 11 I N -1.445 119.135 120.570 0.016 0.000 2.779 11 I HA 0.154 4.331 4.170 0.012 0.000 0.285 11 I C -0.289 175.847 176.117 0.032 0.000 1.134 11 I CA -0.336 60.974 61.300 0.017 0.000 1.398 11 I CB 0.456 38.463 38.000 0.013 0.000 1.404 11 I HN 0.065 8.284 8.210 0.016 0.000 0.587 12 V N 0.926 120.854 119.914 0.023 0.000 2.720 12 V HA -0.086 4.089 4.120 0.092 0.000 0.307 12 V C 0.319 176.441 176.094 0.047 0.000 1.071 12 V CA 0.509 62.834 62.300 0.041 0.000 1.199 12 V CB 0.520 32.331 31.823 -0.020 0.000 0.900 12 V HN -0.179 8.015 8.190 0.007 0.000 0.494 13 H N 3.675 122.724 119.070 -0.035 0.000 2.524 13 H HA -0.055 4.488 4.556 -0.021 0.000 0.282 13 H C -0.725 174.579 175.328 -0.041 0.000 1.016 13 H CA 1.198 57.228 56.048 -0.030 0.000 1.270 13 H CB 0.586 30.333 29.762 -0.024 0.000 1.394 13 H HN 0.438 8.979 8.280 0.435 0.000 0.568 14 T N -0.595 113.615 114.554 -0.573 0.000 2.906 14 T HA 0.123 4.252 4.350 -0.369 0.000 0.295 14 T C -1.288 173.194 174.700 -0.363 0.000 1.075 14 T CA -0.982 60.807 62.100 -0.519 0.000 1.005 14 T CB 2.827 71.251 68.868 -0.739 0.000 1.136 14 T HN -0.716 7.231 8.240 -0.431 0.035 0.498 15 E N 1.322 121.266 120.200 -0.426 0.000 2.254 15 E HA 0.468 4.628 4.350 -0.318 0.000 0.258 15 E C -1.174 174.805 176.600 -1.036 0.000 1.033 15 E CA -1.641 54.445 56.400 -0.523 0.000 0.893 15 E CB 2.906 32.451 29.700 -0.259 0.000 1.204 15 E HN 0.497 8.604 8.360 -0.421 0.000 0.425 16 T N -4.220 109.808 114.554 -0.877 0.000 2.802 16 T HA 0.756 4.544 4.350 -1.245 -0.185 0.311 16 T C -1.285 173.411 174.700 -0.006 0.000 1.405 16 T CA -1.359 60.322 62.100 -0.699 0.000 1.016 16 T CB 3.201 71.874 68.868 -0.325 0.000 1.352 16 T HN -0.081 7.901 8.240 -0.430 0.000 0.498 17 T N 1.373 116.081 114.554 0.257 0.000 2.916 17 T HA 0.227 4.701 4.350 0.207 0.000 0.298 17 T C -1.806 172.964 174.700 0.117 0.000 1.031 17 T CA -1.296 60.968 62.100 0.273 0.000 0.993 17 T CB 1.786 70.870 68.868 0.360 0.000 1.045 17 T HN -0.087 8.280 8.240 0.213 0.000 0.454 18 E N 9.201 129.437 120.200 0.061 0.000 2.115 18 E HA 0.540 5.130 4.350 0.017 -0.229 0.282 18 E C -1.017 175.584 176.600 0.001 0.000 0.987 18 E CA -1.332 55.080 56.400 0.021 0.000 0.797 18 E CB 1.241 30.946 29.700 0.009 0.000 1.086 18 E HN 0.335 8.732 8.360 0.061 0.000 0.397 19 V N 9.215 129.118 119.914 -0.018 0.000 2.333 19 V HA 0.061 4.155 4.120 -0.043 0.000 0.274 19 V C -1.355 174.688 176.094 -0.085 0.000 1.028 19 V CA -0.404 61.866 62.300 -0.050 0.000 0.851 19 V CB 1.226 33.015 31.823 -0.058 0.000 1.000 19 V HN 0.501 8.681 8.190 -0.016 0.000 0.456 20 V N 9.122 128.989 119.914 -0.079 0.000 2.348 20 V HA 0.377 4.692 4.120 -0.104 -0.257 0.270 20 V C -0.498 175.512 176.094 -0.140 0.000 1.037 20 V CA -0.754 61.490 62.300 -0.093 0.000 0.872 20 V CB 0.385 32.181 31.823 -0.046 0.000 1.002 20 V HN 0.227 8.381 8.190 -0.060 0.000 0.464 21 L N 7.107 128.170 121.223 -0.266 0.000 2.331 21 L HA 0.345 4.552 4.340 -0.221 0.000 0.275 21 L C -1.397 175.327 176.870 -0.243 0.000 1.022 21 L CA -1.552 53.053 54.840 -0.393 0.000 0.812 21 L CB 3.238 44.822 42.059 -0.790 0.000 1.257 21 L HN 0.096 8.140 8.230 -0.311 0.000 0.435 22 C N 0.104 119.423 119.300 0.032 0.000 2.712 22 C HA 0.434 5.323 4.460 0.469 -0.147 0.308 22 C C -0.898 174.365 174.990 0.455 0.000 1.201 22 C CA -1.855 57.352 59.018 0.314 0.000 1.554 22 C CB 1.872 29.707 27.740 0.157 0.000 2.117 22 C HN 0.351 8.590 8.230 0.015 0.000 0.480 23 G N 5.076 114.125 108.800 0.414 0.000 2.349 23 G HA2 0.072 4.102 3.960 0.117 0.000 0.294 23 G HA3 0.072 4.352 3.960 0.175 -0.215 0.294 23 G C -3.208 171.680 174.900 -0.019 0.000 1.380 23 G CA -0.135 45.059 45.100 0.158 0.000 0.811 23 G HN -0.496 8.037 8.290 0.404 0.000 0.519 24 D N -1.670 118.679 120.400 -0.085 0.000 2.387 24 D HA 0.498 5.057 4.640 -0.135 0.000 0.251 24 D C -0.586 175.644 176.300 -0.117 0.000 1.141 24 D CA -2.401 51.535 54.000 -0.107 0.000 0.987 24 D CB 0.149 40.890 40.800 -0.099 0.000 1.116 24 D HN -0.246 8.086 8.370 -0.063 0.000 0.491 25 P HA -0.067 4.283 4.420 -0.117 0.000 0.229 25 P C -0.186 177.072 177.300 -0.070 0.000 1.160 25 P CA 1.267 64.332 63.100 -0.058 0.000 0.777 25 P CB 0.686 32.395 31.700 0.016 0.000 0.814 26 L N -2.639 118.549 121.223 -0.058 0.000 2.185 26 L HA 0.145 4.461 4.340 -0.039 0.000 0.198 26 L C 0.825 177.665 176.870 -0.049 0.000 1.079 26 L CA 0.935 55.748 54.840 -0.045 0.000 0.780 26 L CB -0.088 41.952 42.059 -0.032 0.000 0.955 26 L HN -0.468 7.689 8.230 -0.057 0.039 0.462 27 S N -2.580 113.089 115.700 -0.053 0.000 2.522 27 S HA -0.062 4.396 4.470 -0.019 0.000 0.227 27 S C 0.307 174.873 174.600 -0.057 0.000 0.986 27 S CA 0.969 59.148 58.200 -0.036 0.000 0.929 27 S CB 0.510 63.699 63.200 -0.019 0.000 0.769 27 S HN -0.239 8.037 8.310 -0.057 0.000 0.529 28 G N 0.243 108.958 108.800 -0.141 0.000 2.591 28 G HA2 -0.423 3.328 3.960 -0.443 0.000 0.298 28 G HA3 -0.423 3.428 3.960 -0.181 0.000 0.298 28 G C -0.963 173.741 174.900 -0.326 0.000 1.195 28 G CA 1.031 45.958 45.100 -0.289 0.000 0.989 28 G HN -0.263 7.891 8.290 -0.143 0.050 0.551 29 F N 0.287 120.258 119.950 0.036 0.000 2.083 29 F HA 0.186 4.728 4.527 0.026 0.000 0.225 29 F C -1.010 174.807 175.800 0.028 0.000 1.146 29 F CA -0.231 57.786 58.000 0.029 0.000 1.267 29 F CB 1.981 40.998 39.000 0.028 0.000 1.684 29 F HN -0.059 8.275 8.300 0.057 0.000 0.436 30 G N -2.786 106.180 108.800 0.277 0.000 2.906 30 G HA2 -0.018 4.042 3.960 0.168 0.000 0.235 30 G HA3 -0.018 4.014 3.960 0.120 0.000 0.235 30 G C -2.460 172.497 174.900 0.095 0.000 3.666 30 G CA -0.052 45.143 45.100 0.157 0.000 0.647 30 G HN -0.290 8.207 8.290 0.345 0.000 0.417 31 L N -3.375 117.928 121.223 0.134 0.000 2.612 31 L HA 0.501 4.956 4.340 0.005 -0.113 0.256 31 L C -2.845 174.115 176.870 0.149 0.000 0.949 31 L CA -0.788 54.101 54.840 0.081 0.000 0.867 31 L CB 3.900 45.978 42.059 0.032 0.000 1.417 31 L HN -0.650 7.688 8.230 0.180 0.000 0.414 32 Q N 0.134 120.032 119.800 0.163 0.000 2.340 32 Q HA 0.367 4.797 4.340 0.151 0.000 0.268 32 Q C -1.093 174.977 176.000 0.116 0.000 1.031 32 Q CA -1.760 54.149 55.803 0.177 0.000 0.804 32 Q CB 3.922 32.825 28.738 0.275 0.000 1.286 32 Q HN 0.810 9.055 8.270 0.120 0.097 0.448 33 L N 3.454 124.732 121.223 0.091 0.000 2.379 33 L HA 0.394 4.903 4.340 0.063 -0.131 0.269 33 L C -0.780 176.129 176.870 0.065 0.000 1.084 33 L CA -0.806 54.075 54.840 0.069 0.000 0.802 33 L CB 1.683 43.778 42.059 0.060 0.000 1.175 33 L HN 0.632 8.916 8.230 0.090 0.000 0.448 34 Q N 1.300 121.134 119.800 0.056 0.000 2.310 34 Q HA 0.257 4.629 4.340 0.052 0.000 0.270 34 Q C -1.870 174.157 176.000 0.045 0.000 1.025 34 Q CA -0.979 54.855 55.803 0.052 0.000 0.772 34 Q CB 3.147 31.917 28.738 0.053 0.000 1.253 34 Q HN 0.497 8.790 8.270 0.051 0.008 0.450 35 G N 2.595 111.423 108.800 0.046 0.000 2.677 35 G HA2 0.114 4.099 3.960 0.042 0.000 0.283 35 G HA3 0.114 4.101 3.960 0.046 0.000 0.283 35 G C -1.696 173.235 174.900 0.053 0.000 1.221 35 G CA -0.598 44.530 45.100 0.046 0.000 0.851 35 G HN -0.010 8.308 8.290 0.046 0.000 0.504 36 G N -1.166 107.670 108.800 0.060 0.000 2.670 36 G HA2 -0.127 3.877 3.960 0.074 0.000 0.233 36 G HA3 -0.127 4.031 3.960 0.089 -0.144 0.233 36 G C 0.615 175.573 174.900 0.098 0.000 1.251 36 G CA 0.358 45.506 45.100 0.081 0.000 0.849 36 G HN 0.117 8.440 8.290 0.055 0.000 0.588 37 I N -0.270 120.382 120.570 0.136 0.000 2.233 37 I HA -0.226 3.985 4.170 0.067 0.000 0.243 37 I C 0.826 177.015 176.117 0.119 0.000 1.093 37 I CA 1.731 63.107 61.300 0.128 0.000 1.380 37 I CB 0.394 38.492 38.000 0.164 0.000 1.067 37 I HN 0.073 8.373 8.210 0.150 0.000 0.413 38 F N -1.296 118.659 119.950 0.009 0.000 2.410 38 F HA -0.050 4.482 4.527 0.008 0.000 0.334 38 F C 0.206 176.012 175.800 0.010 0.000 1.134 38 F CA -0.002 58.003 58.000 0.008 0.000 1.227 38 F CB 1.236 40.240 39.000 0.007 0.000 1.194 38 F HN -0.780 7.909 8.300 0.502 -0.088 0.571 39 A N 0.825 123.721 122.820 0.126 0.000 1.887 39 A HA -0.052 4.314 4.320 0.076 0.000 0.210 39 A C -0.417 177.235 177.584 0.113 0.000 1.221 39 A CA 1.492 53.580 52.037 0.085 0.000 0.635 39 A CB -0.076 18.940 19.000 0.027 0.000 0.881 39 A HN 0.157 8.337 8.150 0.049 0.000 0.456 40 T N -2.240 112.400 114.554 0.144 0.000 3.826 40 T HA -0.180 4.219 4.350 0.082 0.000 0.239 40 T C -1.323 173.447 174.700 0.117 0.000 1.007 40 T CA 0.536 62.709 62.100 0.122 0.000 1.171 40 T CB -1.754 67.191 68.868 0.127 0.000 1.153 40 T HN -0.187 8.151 8.240 0.164 0.000 0.854 41 E N 2.292 122.542 120.200 0.084 0.000 2.552 41 E HA 0.066 4.437 4.350 0.034 0.000 0.297 41 E C -1.763 174.863 176.600 0.043 0.000 1.038 41 E CA -1.287 55.145 56.400 0.054 0.000 0.856 41 E CB 1.191 30.922 29.700 0.052 0.000 1.222 41 E HN 0.004 8.386 8.360 0.076 0.023 0.422 42 T N 2.549 117.119 114.554 0.026 0.000 2.791 42 T HA -0.057 4.377 4.350 0.026 -0.068 0.323 42 T C 0.157 174.872 174.700 0.025 0.000 1.082 42 T CA 1.679 63.793 62.100 0.023 0.000 1.084 42 T CB 0.523 69.400 68.868 0.014 0.000 0.992 42 T HN 0.219 8.470 8.240 0.018 0.000 0.547 43 L N 3.033 124.271 121.223 0.024 0.000 2.298 43 L HA 0.214 4.571 4.340 0.028 0.000 0.284 43 L C 0.005 176.886 176.870 0.019 0.000 1.013 43 L CA -0.835 54.021 54.840 0.025 0.000 0.824 43 L CB 1.192 43.268 42.059 0.029 0.000 1.221 43 L HN 0.639 8.882 8.230 0.022 0.000 0.418 44 S N 2.767 118.477 115.700 0.017 0.000 2.461 44 S HA -0.094 4.383 4.470 0.011 0.000 0.228 44 S C -0.600 174.009 174.600 0.015 0.000 1.005 44 S CA 2.122 60.330 58.200 0.014 0.000 0.942 44 S CB 0.737 63.943 63.200 0.011 0.000 0.776 44 S HN 0.411 8.732 8.310 0.019 0.000 0.514 45 S N -1.347 114.365 115.700 0.019 0.000 2.632 45 S HA 0.368 5.064 4.470 0.018 -0.215 0.289 45 S C -2.534 172.079 174.600 0.022 0.000 1.115 45 S CA -2.698 55.514 58.200 0.020 0.000 0.889 45 S CB 1.582 64.794 63.200 0.021 0.000 1.116 45 S HN -0.623 7.679 8.310 0.021 0.022 0.486 46 P HA 0.334 4.768 4.420 0.023 0.000 0.280 46 P C -2.197 175.120 177.300 0.028 0.000 1.244 46 P CA -1.503 61.611 63.100 0.023 0.000 0.784 46 P CB -0.620 31.091 31.700 0.019 0.000 0.913 47 P HA 0.113 4.685 4.420 0.036 -0.130 0.275 47 P C -1.253 176.068 177.300 0.035 0.000 1.228 47 P CA -0.970 62.151 63.100 0.035 0.000 0.786 47 P CB 1.324 33.047 31.700 0.039 0.000 0.927 48 L N 0.195 121.441 121.223 0.037 0.000 2.400 48 L HA 0.407 4.934 4.340 0.033 -0.167 0.264 48 L C 0.636 177.530 176.870 0.039 0.000 1.061 48 L CA -1.352 53.509 54.840 0.036 0.000 0.799 48 L CB 1.762 43.841 42.059 0.034 0.000 1.240 48 L HN 0.221 8.474 8.230 0.039 0.000 0.461 49 V N 0.781 120.714 119.914 0.031 0.000 2.266 49 V HA -0.051 4.222 4.120 0.036 -0.131 0.240 49 V C 1.074 177.199 176.094 0.052 0.000 1.225 49 V CA -0.367 61.950 62.300 0.028 0.000 1.237 49 V CB -2.348 29.473 31.823 -0.004 0.000 1.343 49 V HN -0.091 8.113 8.190 0.024 0.000 0.496 50 C N 7.832 127.181 119.300 0.081 0.000 2.349 50 C HA -0.347 4.166 4.460 0.089 0.000 0.274 50 C C -0.157 174.947 174.990 0.189 0.000 1.178 50 C CA 3.637 62.724 59.018 0.115 0.000 1.769 50 C CB 0.375 28.184 27.740 0.115 0.000 2.047 50 C HN 0.300 8.533 8.230 0.076 0.043 0.448 51 F N -6.222 113.737 119.950 0.015 0.000 2.711 51 F HA 0.211 4.745 4.527 0.011 0.000 0.313 51 F C -2.814 172.996 175.800 0.017 0.000 1.141 51 F CA -1.633 56.376 58.000 0.014 0.000 0.941 51 F CB 2.687 41.695 39.000 0.014 0.000 1.349 51 F HN -0.711 7.621 8.300 0.231 0.106 0.464 52 I N 0.118 119.803 120.570 -1.475 0.000 2.769 52 I HA 0.143 4.011 4.170 -0.502 0.000 0.298 52 I C -1.821 173.439 176.117 -1.429 0.000 1.128 52 I CA -1.806 58.892 61.300 -1.003 0.000 1.031 52 I CB 4.244 41.956 38.000 -0.480 0.000 1.235 52 I HN 0.045 6.901 8.210 -2.257 0.000 0.423 53 E N 5.247 125.179 120.200 -0.448 0.000 2.313 53 E HA 0.263 4.685 4.350 0.120 0.000 0.276 53 E C -1.859 174.689 176.600 -0.086 0.000 1.031 53 E CA -2.709 53.652 56.400 -0.066 0.000 0.857 53 E CB 0.649 30.423 29.700 0.123 0.000 1.040 53 E HN -0.118 7.995 8.360 -0.219 0.115 0.408 54 P HA 0.085 4.481 4.420 -0.041 0.000 0.276 54 P C -0.406 176.901 177.300 0.012 0.000 1.235 54 P CA 0.400 63.500 63.100 -0.001 0.000 0.772 54 P CB 0.233 31.959 31.700 0.042 0.000 0.871 55 D N -0.895 119.502 120.400 -0.005 0.000 3.077 55 D HA -0.248 4.390 4.640 -0.004 0.000 0.212 55 D C -0.777 175.529 176.300 0.011 0.000 1.125 55 D CA 1.349 55.351 54.000 0.004 0.000 0.970 55 D CB -0.165 40.643 40.800 0.014 0.000 1.110 55 D HN 0.438 8.796 8.370 -0.021 0.000 0.419 56 S N -1.556 114.148 115.700 0.006 0.000 2.661 56 S HA 0.202 4.699 4.470 0.044 0.000 0.265 56 S C -0.541 174.069 174.600 0.016 0.000 1.225 56 S CA -0.409 57.807 58.200 0.026 0.000 0.986 56 S CB 1.303 64.522 63.200 0.032 0.000 1.008 56 S HN -0.576 7.672 8.310 -0.012 0.055 0.565 57 P HA 0.018 4.444 4.420 0.010 0.000 0.219 57 P C 0.548 177.824 177.300 -0.040 0.000 1.154 57 P CA 1.898 65.009 63.100 0.019 0.000 0.826 57 P CB -0.023 31.726 31.700 0.080 0.000 0.795 58 A N -2.173 120.619 122.820 -0.046 0.000 2.019 58 A HA -0.256 3.992 4.320 -0.120 0.000 0.219 58 A C 1.422 178.956 177.584 -0.083 0.000 1.164 58 A CA 2.759 54.745 52.037 -0.086 0.000 0.644 58 A CB -0.758 18.199 19.000 -0.071 0.000 0.805 58 A HN -0.413 7.737 8.150 0.000 0.000 0.449 59 E N -2.839 117.317 120.200 -0.074 0.000 2.122 59 E HA -0.185 4.106 4.350 -0.098 0.000 0.190 59 E C 2.956 179.520 176.600 -0.060 0.000 0.977 59 E CA 1.788 58.139 56.400 -0.081 0.000 0.820 59 E CB 0.156 29.804 29.700 -0.087 0.000 0.770 59 E HN -0.706 7.500 8.360 -0.056 0.121 0.462 60 R N -0.292 120.182 120.500 -0.045 0.000 2.170 60 R HA -0.293 4.028 4.340 -0.032 0.000 0.242 60 R C 2.468 178.742 176.300 -0.042 0.000 1.145 60 R CA 2.754 58.833 56.100 -0.035 0.000 0.984 60 R CB -0.386 29.901 30.300 -0.023 0.000 0.869 60 R HN -0.170 7.992 8.270 -0.038 0.086 0.455 61 C N -3.062 116.205 119.300 -0.054 0.000 2.419 61 C HA -0.325 4.105 4.460 -0.050 0.000 0.281 61 C C 1.409 176.365 174.990 -0.057 0.000 1.336 61 C CA 3.076 62.060 59.018 -0.057 0.000 1.770 61 C CB -0.369 27.330 27.740 -0.069 0.000 1.929 61 C HN -0.506 7.667 8.230 -0.061 0.020 0.509 62 G N 0.353 109.117 108.800 -0.060 0.000 3.718 62 G HA2 -0.429 3.535 3.960 -0.062 0.000 0.224 62 G HA3 -0.429 3.498 3.960 -0.055 0.000 0.224 62 G C 0.507 175.365 174.900 -0.070 0.000 1.328 62 G CA 1.819 46.882 45.100 -0.061 0.000 0.974 62 G HN 0.321 8.407 8.290 -0.063 0.166 0.579 63 L N 1.335 122.514 121.223 -0.073 0.000 2.103 63 L HA -0.294 3.986 4.340 -0.100 0.000 0.215 63 L C 0.324 177.141 176.870 -0.088 0.000 1.080 63 L CA 1.941 56.727 54.840 -0.090 0.000 0.764 63 L CB -0.063 41.940 42.059 -0.093 0.000 0.890 63 L HN 0.118 8.238 8.230 -0.067 0.069 0.435 64 L N -2.067 119.111 121.223 -0.075 0.000 2.397 64 L HA 0.024 4.589 4.340 -0.060 -0.262 0.271 64 L C -1.765 175.059 176.870 -0.076 0.000 1.148 64 L CA 0.025 54.823 54.840 -0.069 0.000 0.825 64 L CB 0.912 42.929 42.059 -0.069 0.000 1.117 64 L HN -0.391 7.785 8.230 -0.073 0.010 0.456 65 Q N -1.932 117.828 119.800 -0.068 0.000 2.776 65 Q HA 0.084 4.366 4.340 -0.096 0.000 0.289 65 Q C -1.989 173.980 176.000 -0.052 0.000 0.912 65 Q CA -1.874 53.886 55.803 -0.072 0.000 0.789 65 Q CB 2.205 30.904 28.738 -0.065 0.000 1.498 65 Q HN -0.588 7.789 8.270 -0.054 -0.139 0.408 66 V N 1.844 121.728 119.914 -0.051 0.000 2.617 66 V HA -0.377 3.980 4.120 -0.011 -0.244 0.304 66 V C 1.452 177.543 176.094 -0.004 0.000 1.040 66 V CA 2.463 64.753 62.300 -0.017 0.000 1.149 66 V CB -0.433 31.390 31.823 0.000 0.000 0.914 66 V HN 0.358 8.508 8.190 -0.067 0.000 0.487 67 G N 6.534 115.339 108.800 0.009 0.000 2.376 67 G HA2 -0.335 3.638 3.960 0.021 0.000 0.208 67 G HA3 -0.335 3.630 3.960 0.009 0.000 0.208 67 G C -0.025 174.885 174.900 0.018 0.000 1.032 67 G CA -0.336 44.772 45.100 0.014 0.000 0.641 67 G HN 0.131 8.431 8.290 0.016 0.000 0.503 68 D N 3.186 123.592 120.400 0.010 0.000 2.307 68 D HA -0.134 4.525 4.640 0.031 0.000 0.234 68 D C -0.668 175.654 176.300 0.036 0.000 1.308 68 D CA 2.422 56.437 54.000 0.023 0.000 0.886 68 D CB 0.612 41.418 40.800 0.010 0.000 1.202 68 D HN -0.243 8.058 8.370 -0.003 0.068 0.479 69 R N -3.509 117.024 120.500 0.054 0.000 2.854 69 R HA 0.409 4.888 4.340 0.037 -0.117 0.271 69 R C -0.500 175.825 176.300 0.041 0.000 0.996 69 R CA -0.883 55.245 56.100 0.046 0.000 0.961 69 R CB 3.727 34.055 30.300 0.047 0.000 1.182 69 R HN 0.259 8.575 8.270 0.077 0.000 0.479 70 V N 2.037 121.969 119.914 0.030 0.000 2.327 70 V HA 0.318 4.609 4.120 0.024 -0.157 0.272 70 V C -0.581 175.522 176.094 0.016 0.000 1.019 70 V CA -0.327 61.987 62.300 0.023 0.000 0.814 70 V CB 0.205 32.042 31.823 0.024 0.000 1.040 70 V HN 0.092 8.299 8.190 0.029 0.000 0.440 71 L N 7.475 128.702 121.223 0.007 0.000 1.961 71 L HA -0.159 4.182 4.340 0.002 0.000 0.210 71 L C 0.071 176.943 176.870 0.003 0.000 1.072 71 L CA 3.532 58.372 54.840 -0.001 0.000 0.749 71 L CB 0.297 42.343 42.059 -0.021 0.000 0.889 71 L HN 0.983 9.121 8.230 0.006 0.095 0.432 72 S N -6.056 109.645 115.700 0.001 0.000 2.667 72 S HA 0.574 5.217 4.470 0.009 -0.167 0.292 72 S C -1.745 172.859 174.600 0.008 0.000 1.126 72 S CA -1.962 56.241 58.200 0.005 0.000 0.881 72 S CB 3.192 66.392 63.200 0.001 0.000 1.132 72 S HN -0.729 7.579 8.310 -0.002 0.000 0.492 73 I N -0.578 119.999 120.570 0.012 0.000 2.468 73 I HA 0.470 4.790 4.170 0.008 -0.145 0.284 73 I C -0.103 176.025 176.117 0.017 0.000 1.038 73 I CA -0.325 60.984 61.300 0.016 0.000 1.083 73 I CB 1.999 40.016 38.000 0.028 0.000 1.223 73 I HN 0.707 8.849 8.210 0.014 0.077 0.443 74 N N 8.401 127.108 118.700 0.011 0.000 2.828 74 N HA -0.342 4.404 4.740 0.009 0.000 0.248 74 N C -0.464 175.052 175.510 0.009 0.000 1.044 74 N CA 1.522 54.580 53.050 0.013 0.000 0.851 74 N CB -1.799 36.702 38.487 0.024 0.000 1.136 74 N HN 1.481 9.750 8.380 0.004 0.113 0.572 75 G N -5.836 102.968 108.800 0.006 0.000 2.184 75 G HA2 -0.388 3.572 3.960 0.000 0.000 0.206 75 G HA3 -0.388 3.574 3.960 0.004 0.000 0.206 75 G C -0.973 173.931 174.900 0.006 0.000 0.995 75 G CA -0.242 44.860 45.100 0.004 0.000 0.651 75 G HN 0.232 8.469 8.290 0.005 0.057 0.511 76 I N 3.310 123.886 120.570 0.010 0.000 2.304 76 I HA 0.057 4.233 4.170 0.009 0.000 0.291 76 I C -0.745 175.379 176.117 0.011 0.000 1.018 76 I CA -2.005 59.302 61.300 0.011 0.000 1.260 76 I CB -0.682 37.327 38.000 0.016 0.000 1.390 76 I HN -0.257 7.762 8.210 0.012 0.199 0.475 77 A N 9.228 132.054 122.820 0.009 0.000 2.477 77 A HA -0.038 4.410 4.320 0.007 -0.124 0.246 77 A C 0.377 177.969 177.584 0.013 0.000 1.078 77 A CA 0.396 52.439 52.037 0.009 0.000 0.770 77 A CB 0.455 19.459 19.000 0.007 0.000 1.011 77 A HN 0.719 8.874 8.150 0.008 0.000 0.494 78 T N -0.077 114.486 114.554 0.015 0.000 3.014 78 T HA -0.148 4.215 4.350 0.022 0.000 0.263 78 T C 2.137 176.848 174.700 0.019 0.000 1.078 78 T CA 2.331 64.443 62.100 0.020 0.000 1.135 78 T CB 0.340 69.222 68.868 0.022 0.000 0.895 78 T HN 0.720 8.859 8.240 0.013 0.109 0.480 79 E N 1.082 121.291 120.200 0.016 0.000 2.347 79 E HA -0.153 4.358 4.350 0.018 -0.150 0.196 79 E C -0.584 176.024 176.600 0.014 0.000 1.008 79 E CA 2.204 58.613 56.400 0.015 0.000 0.852 79 E CB -0.128 29.580 29.700 0.013 0.000 0.783 79 E HN -0.444 7.924 8.360 0.013 0.000 0.505 80 D N -3.998 116.410 120.400 0.013 0.000 2.587 80 D HA 0.188 4.834 4.640 0.010 0.000 0.233 80 D C -0.860 175.449 176.300 0.014 0.000 1.213 80 D CA -0.257 53.750 54.000 0.011 0.000 0.827 80 D CB -1.082 39.723 40.800 0.009 0.000 1.006 80 D HN -0.102 8.129 8.370 0.013 0.147 0.490 81 G N -2.449 106.361 108.800 0.017 0.000 2.682 81 G HA2 0.243 4.214 3.960 0.018 0.000 0.303 81 G HA3 0.243 4.215 3.960 0.021 0.000 0.303 81 G C -2.941 171.974 174.900 0.024 0.000 1.341 81 G CA -0.256 44.856 45.100 0.020 0.000 0.784 81 G HN -0.863 7.354 8.290 0.018 0.084 0.497 82 T N -2.948 111.623 114.554 0.028 0.000 2.925 82 T HA 0.472 4.975 4.350 0.037 -0.131 0.285 82 T C 0.970 175.694 174.700 0.039 0.000 1.021 82 T CA -2.819 59.302 62.100 0.036 0.000 1.042 82 T CB 3.398 72.290 68.868 0.039 0.000 1.037 82 T HN -0.212 8.044 8.240 0.027 0.000 0.481 83 M N 2.565 122.193 119.600 0.047 0.000 2.204 83 M HA -0.545 3.961 4.480 0.044 0.000 0.255 83 M C 1.659 177.984 176.300 0.041 0.000 1.073 83 M CA 2.842 58.170 55.300 0.047 0.000 1.084 83 M CB -0.971 31.662 32.600 0.055 0.000 1.289 83 M HN 0.240 8.562 8.290 0.053 0.000 0.419 84 E N -1.627 118.598 120.200 0.041 0.000 2.048 84 E HA -0.479 3.890 4.350 0.031 0.000 0.202 84 E C 1.965 178.585 176.600 0.033 0.000 1.021 84 E CA 3.541 59.961 56.400 0.033 0.000 0.825 84 E CB -0.416 29.302 29.700 0.031 0.000 0.756 84 E HN -0.543 7.845 8.360 0.046 0.000 0.454 85 E N -1.207 119.012 120.200 0.032 0.000 2.108 85 E HA -0.414 3.952 4.350 0.027 0.000 0.203 85 E C 2.237 178.857 176.600 0.033 0.000 1.022 85 E CA 3.047 59.464 56.400 0.030 0.000 0.823 85 E CB -0.402 29.314 29.700 0.027 0.000 0.744 85 E HN -0.745 7.635 8.360 0.033 0.000 0.456 86 A N -0.829 122.013 122.820 0.036 0.000 1.865 86 A HA -0.430 3.913 4.320 0.038 0.000 0.217 86 A C 2.014 179.628 177.584 0.049 0.000 1.191 86 A CA 3.537 55.598 52.037 0.040 0.000 0.623 86 A CB -0.813 18.211 19.000 0.040 0.000 0.826 86 A HN 0.103 8.202 8.150 0.036 0.073 0.444 87 N N -1.926 116.803 118.700 0.047 0.000 2.084 87 N HA -0.330 4.449 4.740 0.064 0.000 0.190 87 N C 2.465 178.006 175.510 0.051 0.000 1.030 87 N CA 2.985 56.066 53.050 0.053 0.000 0.849 87 N CB -0.083 38.430 38.487 0.043 0.000 1.012 87 N HN -0.245 8.091 8.380 0.043 0.070 0.423 88 Q N 1.160 120.983 119.800 0.039 0.000 2.124 88 Q HA -0.315 4.042 4.340 0.027 0.000 0.202 88 Q C 2.218 178.242 176.000 0.039 0.000 0.977 88 Q CA 3.140 58.963 55.803 0.032 0.000 0.850 88 Q CB -0.312 28.440 28.738 0.024 0.000 0.901 88 Q HN 0.687 8.790 8.270 0.035 0.188 0.429 89 L N -2.355 118.895 121.223 0.045 0.000 2.187 89 L HA -0.372 3.993 4.340 0.041 0.000 0.213 89 L C 2.038 178.955 176.870 0.079 0.000 1.100 89 L CA 2.835 57.706 54.840 0.051 0.000 0.765 89 L CB -0.275 41.811 42.059 0.045 0.000 0.904 89 L HN 0.779 8.825 8.230 0.042 0.209 0.437 90 L N -3.567 117.714 121.223 0.097 0.000 2.240 90 L HA -0.222 4.248 4.340 0.217 0.000 0.211 90 L C 1.839 178.787 176.870 0.130 0.000 1.106 90 L CA 2.003 56.944 54.840 0.169 0.000 0.793 90 L CB -0.397 41.772 42.059 0.183 0.000 0.927 90 L HN -0.217 7.908 8.230 0.081 0.153 0.446 91 R N 0.104 120.638 120.500 0.057 0.000 2.061 91 R HA -0.448 3.871 4.340 -0.034 0.000 0.230 91 R C 1.879 178.174 176.300 -0.009 0.000 1.140 91 R CA 4.190 60.290 56.100 0.001 0.000 0.940 91 R CB -0.222 30.078 30.300 0.001 0.000 0.839 91 R HN -0.120 8.029 8.270 0.055 0.154 0.429 92 D N -1.583 118.824 120.400 0.012 0.000 2.158 92 D HA -0.279 4.353 4.640 -0.014 0.000 0.197 92 D C 1.742 178.048 176.300 0.010 0.000 0.995 92 D CA 3.147 57.148 54.000 0.003 0.000 0.846 92 D CB -0.187 40.620 40.800 0.011 0.000 0.941 92 D HN -0.298 8.085 8.370 0.022 0.000 0.456 93 A N -1.374 121.485 122.820 0.065 0.000 1.902 93 A HA -0.294 4.080 4.320 0.090 0.000 0.217 93 A C 2.350 180.002 177.584 0.114 0.000 1.181 93 A CA 2.895 55.012 52.037 0.134 0.000 0.623 93 A CB -0.632 18.518 19.000 0.251 0.000 0.818 93 A HN -0.720 7.478 8.150 0.084 0.002 0.443 94 A N -0.218 122.578 122.820 -0.039 0.000 1.908 94 A HA -0.323 3.622 4.320 -0.626 0.000 0.218 94 A C 2.458 179.975 177.584 -0.111 0.000 1.181 94 A CA 2.703 54.533 52.037 -0.344 0.000 0.627 94 A CB -0.591 18.108 19.000 -0.502 0.000 0.818 94 A HN -0.271 7.777 8.150 -0.019 0.091 0.445 95 L N -3.131 118.038 121.223 -0.090 0.000 2.353 95 L HA -0.243 4.076 4.340 -0.035 0.000 0.220 95 L C 1.374 178.049 176.870 -0.326 0.000 1.133 95 L CA 2.296 57.071 54.840 -0.108 0.000 0.798 95 L CB -0.778 41.236 42.059 -0.074 0.000 0.922 95 L HN -0.123 7.978 8.230 -0.077 0.083 0.445 96 A N -3.357 119.321 122.820 -0.237 0.000 2.195 96 A HA 0.009 4.076 4.320 -0.421 0.000 0.210 96 A C -0.634 176.790 177.584 -0.266 0.000 1.165 96 A CA 0.357 52.219 52.037 -0.292 0.000 0.806 96 A CB 0.452 19.407 19.000 -0.075 0.000 0.847 96 A HN 0.332 8.207 8.150 -0.092 0.220 0.482 97 H N -6.704 112.400 119.070 0.056 0.000 3.415 97 H HA -0.478 4.414 4.556 0.042 -0.310 0.213 97 H C -1.259 174.191 175.328 0.203 0.000 1.091 97 H CA 0.468 56.568 56.048 0.087 0.000 1.182 97 H CB -2.103 27.689 29.762 0.050 0.000 1.160 97 H HN 0.288 8.376 8.280 0.024 0.207 0.319 98 K N -1.816 118.774 120.400 0.317 0.000 2.546 98 K HA 0.865 5.580 4.320 0.276 -0.229 0.264 98 K C -3.139 173.607 176.600 0.244 0.000 0.937 98 K CA -1.242 55.197 56.287 0.254 0.000 0.833 98 K CB 4.516 37.094 32.500 0.131 0.000 1.378 98 K HN -0.750 7.581 8.250 0.238 0.062 0.432 99 V N -0.423 119.537 119.914 0.076 0.000 3.147 99 V HA 0.282 4.448 4.120 0.076 0.000 0.306 99 V C -3.138 172.908 176.094 -0.080 0.000 1.209 99 V CA -2.813 59.491 62.300 0.006 0.000 1.023 99 V CB 4.361 36.170 31.823 -0.024 0.000 1.059 99 V HN 0.202 8.373 8.190 -0.033 0.000 0.435 100 V N 5.386 125.275 119.914 -0.042 0.000 2.525 100 V HA 0.438 4.720 4.120 -0.066 -0.202 0.299 100 V C -1.732 174.341 176.094 -0.035 0.000 1.034 100 V CA -1.515 60.759 62.300 -0.043 0.000 0.863 100 V CB 3.202 35.015 31.823 -0.017 0.000 0.999 100 V HN -0.351 8.035 8.190 -0.009 -0.201 0.423 101 L N 5.755 126.952 121.223 -0.044 0.000 2.334 101 L HA 0.688 5.146 4.340 -0.014 -0.126 0.273 101 L C -0.968 175.899 176.870 -0.006 0.000 1.013 101 L CA -2.641 52.184 54.840 -0.025 0.000 0.816 101 L CB 1.550 43.586 42.059 -0.037 0.000 1.278 101 L HN 0.409 8.605 8.230 -0.057 0.000 0.431 102 E N 2.043 122.244 120.200 0.002 0.000 2.155 102 E HA 0.603 5.151 4.350 0.016 -0.189 0.264 102 E C -1.264 175.347 176.600 0.018 0.000 0.886 102 E CA -1.655 54.748 56.400 0.006 0.000 0.752 102 E CB 2.512 32.204 29.700 -0.013 0.000 1.133 102 E HN 0.219 8.580 8.360 0.002 0.000 0.414 103 V N 5.613 125.565 119.914 0.063 0.000 2.713 103 V HA 0.368 4.735 4.120 0.071 -0.205 0.307 103 V C -1.021 175.092 176.094 0.032 0.000 1.052 103 V CA -1.467 60.903 62.300 0.115 0.000 0.967 103 V CB 2.430 34.383 31.823 0.216 0.000 1.019 103 V HN -0.082 8.166 8.190 0.097 0.000 0.459 104 E N 2.438 122.657 120.200 0.032 0.000 2.207 104 E HA 0.508 4.743 4.350 -0.435 -0.146 0.270 104 E C -0.781 175.835 176.600 0.027 0.000 0.927 104 E CA -1.348 54.958 56.400 -0.157 0.000 0.799 104 E CB 2.706 32.345 29.700 -0.102 0.000 1.172 104 E HN 0.064 8.477 8.360 0.088 0.000 0.404 105 F N -2.017 117.899 119.950 -0.057 0.000 2.890 105 F HA 0.236 4.736 4.527 -0.045 0.000 0.326 105 F C -2.746 173.015 175.800 -0.066 0.000 1.143 105 F CA -0.990 56.979 58.000 -0.052 0.000 0.906 105 F CB 0.779 39.756 39.000 -0.039 0.000 1.303 105 F HN -0.057 7.847 8.300 -0.660 0.000 0.447 106 D N 1.768 122.298 120.400 0.216 0.000 2.485 106 D HA 0.250 4.898 4.640 0.014 0.000 0.221 106 D C -0.743 175.672 176.300 0.192 0.000 1.112 106 D CA -0.238 53.829 54.000 0.112 0.000 0.911 106 D CB 0.699 41.526 40.800 0.045 0.000 1.019 106 D HN 0.333 8.835 8.370 0.219 0.000 0.516 107 S N 2.045 117.904 115.700 0.266 0.000 2.752 107 S HA -0.224 4.362 4.470 0.194 0.000 0.329 107 S C -0.481 174.171 174.600 0.088 0.000 1.204 107 S CA 1.221 59.542 58.200 0.202 0.000 1.252 107 S CB -0.397 62.931 63.200 0.215 0.000 1.053 107 S HN 0.261 8.721 8.310 0.249 0.000 0.533 108 G N 6.496 115.329 108.800 0.056 0.000 2.435 108 G HA2 0.072 4.047 3.960 0.025 0.000 0.296 108 G HA3 0.072 4.051 3.960 0.032 0.000 0.296 108 G C -3.248 171.660 174.900 0.014 0.000 1.240 108 G CA 0.451 45.569 45.100 0.030 0.000 0.872 108 G HN -0.624 7.695 8.290 0.048 0.000 0.480 109 P HA 0.140 4.559 4.420 -0.002 0.000 0.249 109 P C -1.215 176.087 177.300 0.004 0.000 1.737 109 P CA -0.228 62.874 63.100 0.004 0.000 1.128 109 P CB -1.203 30.499 31.700 0.004 0.000 1.942 110 S N 3.718 119.418 115.700 -0.000 0.000 3.036 110 S HA 0.061 4.536 4.470 0.007 0.000 0.301 110 S C -0.201 174.395 174.600 -0.007 0.000 1.205 110 S CA 0.021 58.221 58.200 -0.000 0.000 0.999 110 S CB -0.175 63.024 63.200 -0.002 0.000 1.337 110 S HN -0.079 8.196 8.310 -0.006 0.031 0.515 111 S N 4.706 120.404 115.700 -0.003 0.000 2.603 111 S HA 0.129 4.593 4.470 -0.009 0.000 0.268 111 S C 0.249 174.846 174.600 -0.004 0.000 1.317 111 S CA 0.425 58.622 58.200 -0.005 0.000 1.012 111 S CB 0.841 64.039 63.200 -0.002 0.000 0.926 111 S HN 0.000 8.311 8.310 0.001 0.000 0.539 112 G N 0.000 108.796 108.800 -0.006 0.000 5.446 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 112 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 112 G HN 0.000 8.285 8.290 -0.008 0.000 0.925