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 2cop_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLAE LFEKAAAHLQ GLIQVASREQ LLYLYARYKQ VKVGNCNTPK DATA SEQUENCE PSFFDFEGKQ KWEAWKALGD SSPSQAMQEY IAVVKKLDPG WNPQIPEKKG DATA SEQUENCE KEASGPSSG 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 S N 1.003 116.698 115.700 -0.008 0.000 2.759 2 S HA 0.276 4.743 4.470 -0.006 0.000 0.310 2 S C -0.174 174.421 174.600 -0.009 0.000 1.123 2 S CA -0.502 57.694 58.200 -0.007 0.000 0.959 2 S CB 2.184 65.381 63.200 -0.005 0.000 1.172 2 S HN -0.205 8.100 8.310 -0.009 0.000 0.539 3 S N 1.374 117.070 115.700 -0.007 0.000 2.540 3 S HA -0.073 4.391 4.470 -0.010 0.000 0.272 3 S C 0.047 174.641 174.600 -0.010 0.000 1.357 3 S CA 0.598 58.793 58.200 -0.008 0.000 1.011 3 S CB 0.368 63.567 63.200 -0.002 0.000 0.852 3 S HN -0.098 8.209 8.310 -0.004 0.000 0.535 4 G N -0.711 108.081 108.800 -0.014 0.000 2.425 4 G HA2 0.114 4.064 3.960 -0.016 0.000 0.302 4 G HA3 0.114 4.060 3.960 -0.023 0.000 0.302 4 G C -0.650 174.244 174.900 -0.010 0.000 1.159 4 G CA -0.389 44.701 45.100 -0.016 0.000 0.865 4 G HN 0.093 8.374 8.290 -0.015 0.000 0.515 5 S N 1.367 117.061 115.700 -0.010 0.000 2.526 5 S HA 0.133 4.601 4.470 -0.003 0.000 0.245 5 S C -0.144 174.452 174.600 -0.006 0.000 1.103 5 S CA -0.266 57.930 58.200 -0.006 0.000 1.095 5 S CB -0.001 63.196 63.200 -0.006 0.000 0.826 5 S HN 0.244 8.547 8.310 -0.012 0.000 0.468 6 S N 2.095 117.790 115.700 -0.008 0.000 2.614 6 S HA 0.050 4.516 4.470 -0.008 0.000 0.265 6 S C 0.441 175.042 174.600 0.002 0.000 1.303 6 S CA -0.067 58.129 58.200 -0.007 0.000 1.000 6 S CB 0.805 63.995 63.200 -0.016 0.000 0.935 6 S HN -0.556 7.668 8.310 -0.011 0.079 0.551 7 G N -0.212 108.591 108.800 0.005 0.000 2.630 7 G HA2 -0.128 3.836 3.960 0.006 0.000 0.236 7 G HA3 -0.128 3.950 3.960 0.012 -0.111 0.236 7 G C -0.263 174.652 174.900 0.025 0.000 1.248 7 G CA -0.475 44.631 45.100 0.011 0.000 0.844 7 G HN -0.084 8.336 8.290 0.002 -0.128 0.588 8 L N 1.300 122.539 121.223 0.026 0.000 2.185 8 L HA 0.010 4.387 4.340 0.062 0.000 0.198 8 L C 1.908 178.822 176.870 0.072 0.000 1.079 8 L CA 2.355 57.223 54.840 0.047 0.000 0.780 8 L CB -0.679 41.395 42.059 0.025 0.000 0.955 8 L HN 0.114 8.351 8.230 0.012 0.000 0.462 9 A N -0.728 122.111 122.820 0.032 0.000 1.869 9 A HA -0.210 4.127 4.320 0.028 0.000 0.218 9 A C 1.666 179.322 177.584 0.120 0.000 1.203 9 A CA 3.009 55.071 52.037 0.041 0.000 0.638 9 A CB -1.103 17.881 19.000 -0.025 0.000 0.831 9 A HN 0.229 8.380 8.150 0.002 0.000 0.450 10 E N -1.929 118.320 120.200 0.081 0.000 2.136 10 E HA -0.383 4.017 4.350 0.082 0.000 0.208 10 E C 2.441 179.121 176.600 0.133 0.000 1.035 10 E CA 2.721 59.173 56.400 0.088 0.000 0.838 10 E CB -1.157 28.576 29.700 0.055 0.000 0.748 10 E HN 0.421 8.811 8.360 0.050 0.000 0.459 11 L N -1.952 119.364 121.223 0.155 0.000 2.005 11 L HA -0.249 4.221 4.340 0.216 0.000 0.207 11 L C 1.896 178.931 176.870 0.275 0.000 1.072 11 L CA 2.711 57.684 54.840 0.221 0.000 0.744 11 L CB -1.179 41.008 42.059 0.212 0.000 0.895 11 L HN -0.394 7.816 8.230 0.129 0.097 0.433 12 F N -0.634 119.374 119.950 0.096 0.000 2.184 12 F HA -0.478 4.095 4.527 0.075 0.000 0.301 12 F C 1.764 177.571 175.800 0.013 0.000 1.076 12 F CA 3.127 61.136 58.000 0.015 0.000 1.295 12 F CB -0.064 38.864 39.000 -0.121 0.000 1.026 12 F HN 0.072 8.509 8.300 0.333 0.063 0.494 13 E N -1.876 118.421 120.200 0.161 0.000 2.046 13 E HA -0.315 4.063 4.350 0.048 0.000 0.190 13 E C 2.491 179.119 176.600 0.046 0.000 0.982 13 E CA 3.490 59.941 56.400 0.084 0.000 0.800 13 E CB -0.715 29.059 29.700 0.123 0.000 0.756 13 E HN -0.225 8.146 8.360 0.240 0.133 0.449 14 K N -0.347 120.128 120.400 0.124 0.000 1.985 14 K HA -0.261 4.132 4.320 0.123 0.000 0.210 14 K C 2.315 178.974 176.600 0.099 0.000 1.047 14 K CA 2.730 59.118 56.287 0.168 0.000 0.932 14 K CB -0.275 32.414 32.500 0.316 0.000 0.716 14 K HN -0.792 7.485 8.250 0.161 0.069 0.439 15 A N -1.558 121.334 122.820 0.120 0.000 1.896 15 A HA -0.443 3.533 4.320 -0.572 0.000 0.220 15 A C 1.528 179.077 177.584 -0.060 0.000 1.206 15 A CA 3.139 55.096 52.037 -0.132 0.000 0.647 15 A CB -0.780 18.257 19.000 0.061 0.000 0.828 15 A HN -0.106 8.214 8.150 0.283 0.000 0.455 16 A N -2.056 120.747 122.820 -0.027 0.000 1.915 16 A HA -0.318 4.093 4.320 0.152 0.000 0.220 16 A C 1.782 179.353 177.584 -0.022 0.000 1.198 16 A CA 2.904 54.931 52.037 -0.017 0.000 0.647 16 A CB -0.707 18.193 19.000 -0.167 0.000 0.825 16 A HN -0.501 7.578 8.150 -0.121 -0.002 0.456 17 A N -3.712 119.099 122.820 -0.016 0.000 1.972 17 A HA -0.217 4.099 4.320 -0.006 0.000 0.219 17 A C 1.801 179.385 177.584 0.001 0.000 1.169 17 A CA 2.540 54.577 52.037 0.000 0.000 0.635 17 A CB -0.695 18.321 19.000 0.027 0.000 0.810 17 A HN -0.333 7.721 8.150 -0.013 0.089 0.446 18 H N -0.464 118.485 119.070 -0.202 0.000 2.428 18 H HA -0.099 4.322 4.556 -0.225 0.000 0.296 18 H C 2.447 177.627 175.328 -0.248 0.000 1.062 18 H CA 1.488 57.359 56.048 -0.295 0.000 1.350 18 H CB 0.120 29.514 29.762 -0.614 0.000 1.403 18 H HN -0.422 7.694 8.280 -0.028 0.147 0.533 19 L N -0.106 121.007 121.223 -0.184 0.000 2.010 19 L HA -0.497 3.679 4.340 -0.273 0.000 0.219 19 L C 2.314 179.066 176.870 -0.197 0.000 1.077 19 L CA 3.443 58.155 54.840 -0.214 0.000 0.773 19 L CB -0.328 41.640 42.059 -0.151 0.000 0.892 19 L HN 0.249 8.289 8.230 -0.121 0.117 0.436 20 Q N -3.583 116.133 119.800 -0.141 0.000 2.234 20 Q HA -0.284 3.991 4.340 -0.109 0.000 0.206 20 Q C 2.290 178.205 176.000 -0.142 0.000 0.980 20 Q CA 2.689 58.422 55.803 -0.116 0.000 0.869 20 Q CB -0.558 28.135 28.738 -0.076 0.000 0.912 20 Q HN -0.031 8.172 8.270 -0.112 0.000 0.436 21 G N -3.794 104.883 108.800 -0.205 0.000 2.838 21 G HA2 0.090 3.956 3.960 -0.156 0.000 0.210 21 G HA3 0.090 3.891 3.960 -0.265 0.000 0.210 21 G C -0.071 174.633 174.900 -0.327 0.000 1.153 21 G CA 0.341 45.296 45.100 -0.243 0.000 0.778 21 G HN -0.018 7.961 8.290 -0.225 0.175 0.539 22 L N -0.729 120.272 121.223 -0.370 0.000 2.910 22 L HA 0.362 4.525 4.340 -0.294 0.000 0.252 22 L C -0.055 176.691 176.870 -0.206 0.000 1.195 22 L CA -1.127 53.519 54.840 -0.323 0.000 1.003 22 L CB 0.006 41.827 42.059 -0.398 0.000 1.328 22 L HN -0.383 7.443 8.230 -0.353 0.191 0.540 23 I N -1.213 119.255 120.570 -0.169 0.000 2.315 23 I HA -0.427 3.668 4.170 -0.125 0.000 0.248 23 I C 0.996 177.051 176.117 -0.102 0.000 1.117 23 I CA 2.435 63.660 61.300 -0.124 0.000 1.404 23 I CB -0.697 37.241 38.000 -0.103 0.000 1.071 23 I HN -0.638 7.388 8.210 -0.177 0.078 0.419 24 Q N -2.840 116.901 119.800 -0.099 0.000 2.224 24 Q HA -0.213 4.087 4.340 -0.067 0.000 0.203 24 Q C 1.348 177.302 176.000 -0.077 0.000 0.970 24 Q CA 2.259 58.015 55.803 -0.078 0.000 0.865 24 Q CB 0.373 29.069 28.738 -0.070 0.000 0.922 24 Q HN 0.170 8.373 8.270 -0.111 0.000 0.445 25 V N -9.151 110.706 119.914 -0.094 0.000 3.590 25 V HA 0.140 4.219 4.120 -0.069 0.000 0.265 25 V C -1.036 175.005 176.094 -0.089 0.000 1.239 25 V CA -0.594 61.655 62.300 -0.086 0.000 1.117 25 V CB 0.114 31.881 31.823 -0.093 0.000 0.818 25 V HN -0.466 7.516 8.190 -0.116 0.139 0.451 26 A N 0.532 123.292 122.820 -0.100 0.000 2.274 26 A HA 0.143 4.405 4.320 -0.097 0.000 0.309 26 A C -0.732 176.807 177.584 -0.075 0.000 1.226 26 A CA -0.674 51.305 52.037 -0.097 0.000 0.853 26 A CB 0.925 19.855 19.000 -0.117 0.000 1.146 26 A HN -0.596 7.312 8.150 -0.107 0.177 0.518 27 S N 2.133 117.793 115.700 -0.066 0.000 2.603 27 S HA 0.055 4.495 4.470 -0.050 0.000 0.268 27 S C 1.709 176.284 174.600 -0.041 0.000 1.317 27 S CA -1.076 57.093 58.200 -0.051 0.000 1.012 27 S CB 1.557 64.728 63.200 -0.047 0.000 0.926 27 S HN 0.228 8.495 8.310 -0.072 0.000 0.539 28 R N 3.243 123.722 120.500 -0.035 0.000 2.159 28 R HA -0.416 3.904 4.340 -0.033 0.000 0.249 28 R C 2.285 178.579 176.300 -0.010 0.000 1.136 28 R CA 4.162 60.246 56.100 -0.027 0.000 0.951 28 R CB -0.712 29.572 30.300 -0.027 0.000 0.876 28 R HN 0.718 8.966 8.270 -0.037 0.000 0.440 29 E N -1.699 118.501 120.200 -0.001 0.000 2.085 29 E HA -0.248 4.130 4.350 0.047 0.000 0.194 29 E C 2.553 179.185 176.600 0.053 0.000 0.994 29 E CA 3.503 59.922 56.400 0.032 0.000 0.801 29 E CB -0.995 28.719 29.700 0.024 0.000 0.743 29 E HN 0.435 8.792 8.360 -0.011 -0.004 0.453 30 Q N -0.854 118.948 119.800 0.003 0.000 2.135 30 Q HA -0.276 4.059 4.340 -0.008 0.000 0.204 30 Q C 2.747 178.760 176.000 0.021 0.000 0.981 30 Q CA 2.786 58.582 55.803 -0.011 0.000 0.856 30 Q CB -0.675 28.019 28.738 -0.073 0.000 0.902 30 Q HN -0.674 7.494 8.270 -0.022 0.089 0.425 31 L N -1.572 119.649 121.223 -0.002 0.000 2.046 31 L HA -0.276 4.039 4.340 -0.041 0.000 0.208 31 L C 2.631 179.533 176.870 0.054 0.000 1.077 31 L CA 3.057 57.891 54.840 -0.009 0.000 0.747 31 L CB -1.219 40.820 42.059 -0.034 0.000 0.896 31 L HN 0.061 8.180 8.230 -0.014 0.103 0.432 32 L N -1.297 119.976 121.223 0.083 0.000 2.023 32 L HA -0.339 4.084 4.340 0.139 0.000 0.205 32 L C 1.673 178.684 176.870 0.235 0.000 1.073 32 L CA 3.042 57.969 54.840 0.145 0.000 0.745 32 L CB -0.364 41.757 42.059 0.104 0.000 0.900 32 L HN -0.943 7.240 8.230 0.061 0.084 0.435 33 Y N -0.994 119.357 120.300 0.084 0.000 2.133 33 Y HA -0.553 4.063 4.550 0.110 0.000 0.279 33 Y C 1.951 177.917 175.900 0.109 0.000 1.209 33 Y CA 3.986 62.136 58.100 0.084 0.000 1.152 33 Y CB -0.046 38.431 38.460 0.029 0.000 0.961 33 Y HN 0.012 8.457 8.280 0.276 0.000 0.512 34 L N -4.604 116.739 121.223 0.201 0.000 2.179 34 L HA -0.360 4.093 4.340 0.188 0.000 0.208 34 L C 1.884 178.955 176.870 0.335 0.000 1.096 34 L CA 1.820 56.743 54.840 0.138 0.000 0.779 34 L CB -0.493 41.410 42.059 -0.261 0.000 0.922 34 L HN -0.537 7.795 8.230 0.196 0.015 0.443 35 Y N 1.068 121.431 120.300 0.105 0.000 2.070 35 Y HA -0.574 3.996 4.550 0.032 0.000 0.279 35 Y C 1.161 177.094 175.900 0.055 0.000 1.134 35 Y CA 3.794 61.928 58.100 0.057 0.000 1.113 35 Y CB -0.442 38.015 38.460 -0.006 0.000 0.981 35 Y HN -0.116 8.226 8.280 0.292 0.113 0.487 36 A N -1.558 121.329 122.820 0.112 0.000 1.870 36 A HA -0.544 3.709 4.320 -0.112 0.000 0.219 36 A C 2.218 179.711 177.584 -0.153 0.000 1.224 36 A CA 3.355 55.379 52.037 -0.022 0.000 0.650 36 A CB -0.783 18.300 19.000 0.139 0.000 0.836 36 A HN 0.052 8.447 8.150 0.409 0.000 0.454 37 R N -2.902 117.576 120.500 -0.037 0.000 2.091 37 R HA -0.440 3.877 4.340 -0.037 0.000 0.238 37 R C 2.385 178.678 176.300 -0.012 0.000 1.136 37 R CA 3.210 59.307 56.100 -0.005 0.000 0.959 37 R CB -0.146 30.196 30.300 0.070 0.000 0.856 37 R HN -0.702 7.550 8.270 -0.031 0.000 0.437 38 Y N -0.016 120.263 120.300 -0.034 0.000 2.315 38 Y HA -0.382 4.213 4.550 0.076 0.000 0.288 38 Y C 1.719 177.422 175.900 -0.328 0.000 1.154 38 Y CA 2.881 60.950 58.100 -0.052 0.000 1.229 38 Y CB -0.259 38.236 38.460 0.059 0.000 0.980 38 Y HN 0.180 8.463 8.280 0.295 0.174 0.540 39 K N -2.490 117.639 120.400 -0.451 0.000 2.262 39 K HA -0.157 3.763 4.320 -0.667 0.000 0.200 39 K C 2.371 178.584 176.600 -0.645 0.000 1.049 39 K CA 1.750 57.483 56.287 -0.924 0.000 0.979 39 K CB -0.514 30.717 32.500 -2.114 0.000 0.773 39 K HN 0.083 7.890 8.250 -0.469 0.161 0.474 40 Q N 0.462 120.056 119.800 -0.343 0.000 2.311 40 Q HA -0.118 4.532 4.340 0.223 -0.177 0.203 40 Q C 2.450 178.367 176.000 -0.138 0.000 0.954 40 Q CA 2.256 58.045 55.803 -0.023 0.000 0.885 40 Q CB -0.485 28.284 28.738 0.051 0.000 0.963 40 Q HN -0.299 7.643 8.270 -0.349 0.119 0.471 41 V N -5.732 114.005 119.914 -0.296 0.000 2.725 41 V HA -0.003 3.935 4.120 -0.304 0.000 0.247 41 V C 1.135 176.980 176.094 -0.414 0.000 1.058 41 V CA 2.904 64.961 62.300 -0.404 0.000 1.080 41 V CB 0.239 31.653 31.823 -0.681 0.000 0.713 41 V HN -0.219 7.735 8.190 -0.341 0.032 0.465 42 K N -0.935 119.200 120.400 -0.441 0.000 2.078 42 K HA -0.075 4.038 4.320 -0.345 0.000 0.203 42 K C 1.110 177.597 176.600 -0.188 0.000 1.043 42 K CA 1.892 57.966 56.287 -0.356 0.000 0.960 42 K CB 0.578 32.822 32.500 -0.427 0.000 0.761 42 K HN -0.520 7.439 8.250 -0.485 0.000 0.448 43 V N -3.982 115.848 119.914 -0.139 0.000 2.502 43 V HA -0.065 4.060 4.120 0.009 0.000 0.234 43 V C 0.911 177.049 176.094 0.073 0.000 1.072 43 V CA 0.156 62.468 62.300 0.021 0.000 1.094 43 V CB 1.231 33.157 31.823 0.171 0.000 0.761 43 V HN -0.312 7.637 8.190 -0.222 0.107 0.489 44 G N -2.175 106.718 108.800 0.156 0.000 2.436 44 G HA2 -0.239 4.183 3.960 0.073 0.000 0.205 44 G HA3 -0.239 3.758 3.960 0.062 0.000 0.205 44 G C -2.115 172.900 174.900 0.192 0.000 1.188 44 G CA -0.551 44.624 45.100 0.126 0.000 1.267 44 G HN -0.342 8.078 8.290 0.216 0.000 0.536 45 N N 3.074 121.810 118.700 0.060 0.000 2.447 45 N HA -0.004 4.869 4.740 -0.080 -0.181 0.263 45 N C 1.342 176.752 175.510 -0.165 0.000 1.226 45 N CA 1.012 54.032 53.050 -0.049 0.000 0.906 45 N CB -0.087 38.370 38.487 -0.051 0.000 1.060 45 N HN 0.134 8.539 8.380 0.041 0.000 0.468 46 C N 4.481 123.491 119.300 -0.482 0.000 2.353 46 C HA -0.394 2.962 4.460 -1.841 0.000 0.272 46 C C 0.428 175.136 174.990 -0.470 0.000 1.165 46 C CA 3.574 62.021 59.018 -0.952 0.000 1.786 46 C CB 0.578 27.747 27.740 -0.952 0.000 2.071 46 C HN 0.709 8.672 8.230 -0.445 0.000 0.451 47 N N -4.061 114.507 118.700 -0.219 0.000 2.693 47 N HA -0.308 4.405 4.740 -0.045 0.000 0.250 47 N C -1.926 173.569 175.510 -0.026 0.000 1.033 47 N CA 1.028 54.033 53.050 -0.075 0.000 0.747 47 N CB -1.276 37.194 38.487 -0.029 0.000 0.964 47 N HN 0.217 8.466 8.380 -0.218 -0.000 0.540 48 T N -6.205 108.347 114.554 -0.002 0.000 2.909 48 T HA 0.357 4.760 4.350 0.088 0.000 0.299 48 T C -2.335 172.521 174.700 0.260 0.000 1.073 48 T CA -3.192 58.983 62.100 0.124 0.000 0.999 48 T CB 1.312 70.263 68.868 0.138 0.000 1.098 48 T HN -0.412 7.769 8.240 -0.048 0.030 0.477 49 P HA 0.035 4.436 4.420 -0.031 0.000 0.271 49 P C -1.212 175.830 177.300 -0.431 0.000 1.216 49 P CA -0.539 62.520 63.100 -0.069 0.000 0.776 49 P CB 0.770 32.425 31.700 -0.075 0.000 0.881 50 K N 2.557 122.496 120.400 -0.769 0.000 2.448 50 K HA -0.044 2.355 4.320 -3.202 0.000 0.278 50 K C -0.644 175.471 176.600 -0.808 0.000 1.009 50 K CA -1.286 54.073 56.287 -1.547 0.000 0.995 50 K CB 0.134 31.917 32.500 -1.195 0.000 0.917 50 K HN 0.187 8.161 8.250 -0.459 0.000 0.481 51 P HA 0.096 4.375 4.420 -0.236 0.000 0.273 51 P C -0.746 176.431 177.300 -0.206 0.000 1.250 51 P CA -0.562 62.355 63.100 -0.306 0.000 0.793 51 P CB 0.589 32.190 31.700 -0.164 0.000 1.011 52 S N -1.206 114.421 115.700 -0.122 0.000 2.579 52 S HA -0.138 4.309 4.470 -0.038 0.000 0.275 52 S C 0.634 175.221 174.600 -0.022 0.000 1.345 52 S CA -0.073 58.094 58.200 -0.054 0.000 1.031 52 S CB 0.598 63.769 63.200 -0.047 0.000 0.892 52 S HN 0.081 8.323 8.310 -0.113 0.000 0.529 53 F N 3.478 123.395 119.950 -0.055 0.000 2.102 53 F HA -0.255 4.235 4.527 -0.063 0.000 0.298 53 F C 0.558 176.244 175.800 -0.191 0.000 1.105 53 F CA 2.796 60.770 58.000 -0.044 0.000 1.239 53 F CB 0.369 39.400 39.000 0.053 0.000 0.991 53 F HN 0.155 8.599 8.300 0.240 0.000 0.474 54 F N -2.518 117.221 119.950 -0.351 0.000 2.126 54 F HA -0.294 3.673 4.527 -0.933 0.000 0.299 54 F C 0.407 175.390 175.800 -1.362 0.000 1.096 54 F CA 2.086 59.625 58.000 -0.768 0.000 1.255 54 F CB -0.565 38.259 39.000 -0.294 0.000 0.997 54 F HN -0.386 8.224 8.300 0.517 0.000 0.479 55 D N -1.444 118.648 120.400 -0.512 0.000 2.540 55 D HA -0.107 4.323 4.640 -0.350 0.000 0.237 55 D C 0.486 176.547 176.300 -0.397 0.000 1.181 55 D CA 0.523 54.287 54.000 -0.393 0.000 1.119 55 D CB -2.133 38.574 40.800 -0.155 0.000 1.119 55 D HN 0.056 8.278 8.370 -0.235 0.008 0.498 56 F N 1.633 121.522 119.950 -0.101 0.000 2.039 56 F HA -0.410 4.025 4.527 -0.154 0.000 0.294 56 F C 1.804 177.570 175.800 -0.058 0.000 1.130 56 F CA 3.294 61.220 58.000 -0.123 0.000 1.189 56 F CB -0.663 38.243 39.000 -0.156 0.000 0.983 56 F HN -0.091 7.408 8.300 -1.287 0.029 0.471 57 E N 0.193 120.515 120.200 0.203 0.000 2.113 57 E HA -0.480 4.142 4.350 0.075 -0.227 0.210 57 E C 2.694 179.321 176.600 0.045 0.000 1.040 57 E CA 2.621 59.075 56.400 0.090 0.000 0.847 57 E CB -0.772 28.969 29.700 0.068 0.000 0.755 57 E HN 0.415 8.971 8.360 0.326 0.000 0.459 58 G N -3.204 105.617 108.800 0.035 0.000 2.448 58 G HA2 -0.174 3.808 3.960 0.036 0.000 0.218 58 G HA3 -0.174 3.810 3.960 0.039 0.000 0.218 58 G C 0.602 175.564 174.900 0.103 0.000 1.135 58 G CA 0.989 46.118 45.100 0.049 0.000 0.784 58 G HN 0.227 8.538 8.290 0.025 -0.005 0.543 59 K N 2.385 122.829 120.400 0.073 0.000 1.978 59 K HA -0.422 3.970 4.320 0.121 0.000 0.214 59 K C 1.892 178.618 176.600 0.209 0.000 1.049 59 K CA 3.561 59.917 56.287 0.116 0.000 0.939 59 K CB -0.246 32.277 32.500 0.038 0.000 0.721 59 K HN -0.131 7.996 8.250 0.030 0.141 0.441 60 Q N -2.866 117.024 119.800 0.150 0.000 2.096 60 Q HA -0.431 4.005 4.340 0.161 0.000 0.208 60 Q C 2.255 178.367 176.000 0.186 0.000 0.993 60 Q CA 2.919 58.811 55.803 0.148 0.000 0.862 60 Q CB -0.602 28.191 28.738 0.092 0.000 0.915 60 Q HN -0.295 8.046 8.270 0.118 0.000 0.416 61 K N -0.105 120.382 120.400 0.145 0.000 1.987 61 K HA -0.462 3.922 4.320 0.105 0.000 0.216 61 K C 1.993 178.872 176.600 0.464 0.000 1.051 61 K CA 2.841 59.229 56.287 0.168 0.000 0.942 61 K CB -0.564 31.893 32.500 -0.072 0.000 0.722 61 K HN -0.965 7.340 8.250 0.090 -0.001 0.444 62 W N 0.281 121.743 121.300 0.269 0.000 2.321 62 W HA -0.413 4.476 4.660 0.382 0.000 0.306 62 W C 1.971 178.596 176.519 0.177 0.000 1.217 62 W CA 4.153 61.648 57.345 0.249 0.000 1.257 62 W CB -0.081 29.453 29.460 0.122 0.000 1.145 62 W HN -0.245 8.235 8.180 0.499 0.000 0.509 63 E N -1.961 118.448 120.200 0.349 0.000 2.005 63 E HA -0.586 3.781 4.350 0.029 0.000 0.198 63 E C 2.237 178.850 176.600 0.022 0.000 1.010 63 E CA 3.394 59.881 56.400 0.145 0.000 0.825 63 E CB -0.377 29.461 29.700 0.230 0.000 0.769 63 E HN -0.035 8.527 8.360 0.469 0.079 0.456 64 A N -0.819 122.084 122.820 0.138 0.000 1.903 64 A HA -0.264 4.109 4.320 0.087 0.000 0.219 64 A C 2.246 179.918 177.584 0.146 0.000 1.191 64 A CA 2.997 55.117 52.037 0.137 0.000 0.638 64 A CB -0.704 18.415 19.000 0.198 0.000 0.823 64 A HN 0.247 8.510 8.150 0.188 0.000 0.451 65 W N -2.711 118.573 121.300 -0.027 0.000 2.584 65 W HA -0.159 4.434 4.660 -0.112 0.000 0.264 65 W C 0.411 176.762 176.519 -0.280 0.000 1.264 65 W CA 1.566 58.839 57.345 -0.119 0.000 1.306 65 W CB -0.466 28.962 29.460 -0.054 0.000 1.110 65 W HN 0.036 8.443 8.180 0.385 0.003 0.606 66 K N -1.178 118.930 120.400 -0.487 0.000 2.062 66 K HA -0.250 3.452 4.320 -1.030 0.000 0.205 66 K C 1.559 177.900 176.600 -0.431 0.000 1.051 66 K CA 1.383 57.163 56.287 -0.844 0.000 0.941 66 K CB 0.128 31.754 32.500 -1.458 0.000 0.719 66 K HN -0.159 7.629 8.250 -0.342 0.257 0.440 67 A N -1.782 120.896 122.820 -0.238 0.000 2.032 67 A HA -0.203 4.044 4.320 -0.122 0.000 0.221 67 A C 1.853 179.380 177.584 -0.096 0.000 1.165 67 A CA 2.350 54.314 52.037 -0.122 0.000 0.645 67 A CB -0.482 18.490 19.000 -0.048 0.000 0.807 67 A HN 0.025 8.053 8.150 -0.203 0.000 0.453 68 L N -2.818 118.353 121.223 -0.086 0.000 2.821 68 L HA -0.001 4.319 4.340 -0.033 0.000 0.239 68 L C 1.695 178.517 176.870 -0.080 0.000 1.391 68 L CA -1.022 53.794 54.840 -0.040 0.000 1.231 68 L CB -2.612 39.475 42.059 0.048 0.000 1.598 68 L HN -0.651 7.485 8.230 -0.092 0.039 0.428 69 G N 1.752 110.487 108.800 -0.108 0.000 2.812 69 G HA2 -0.416 3.445 3.960 -0.165 0.000 0.218 69 G HA3 -0.416 3.490 3.960 -0.090 0.000 0.218 69 G C -1.168 173.686 174.900 -0.076 0.000 1.287 69 G CA 2.465 47.497 45.100 -0.113 0.000 0.796 69 G HN -0.169 7.973 8.290 -0.101 0.088 0.649 70 D N -0.819 119.552 120.400 -0.048 0.000 3.010 70 D HA 0.015 4.636 4.640 -0.032 0.000 0.347 70 D C -1.242 175.043 176.300 -0.025 0.000 1.340 70 D CA -1.614 52.366 54.000 -0.034 0.000 0.858 70 D CB -1.138 39.644 40.800 -0.030 0.000 1.111 70 D HN 0.111 8.454 8.370 -0.045 0.000 0.482 71 S N 0.727 116.414 115.700 -0.021 0.000 2.580 71 S HA 0.006 4.465 4.470 -0.018 0.000 0.274 71 S C -0.081 174.502 174.600 -0.027 0.000 1.329 71 S CA 1.300 59.488 58.200 -0.019 0.000 1.036 71 S CB 0.957 64.148 63.200 -0.014 0.000 0.919 71 S HN -0.745 7.553 8.310 -0.020 0.000 0.515 72 S N 4.316 119.998 115.700 -0.031 0.000 2.593 72 S HA 0.102 4.543 4.470 -0.049 0.000 0.269 72 S C -0.169 174.388 174.600 -0.072 0.000 1.334 72 S CA -0.626 57.546 58.200 -0.047 0.000 1.015 72 S CB 0.179 63.356 63.200 -0.038 0.000 0.912 72 S HN 0.123 8.419 8.310 -0.024 0.000 0.541 73 P HA -0.091 4.206 4.420 -0.205 0.000 0.214 73 P C 1.370 178.565 177.300 -0.176 0.000 1.162 73 P CA 2.270 65.262 63.100 -0.180 0.000 0.874 73 P CB 0.385 31.959 31.700 -0.211 0.000 0.784 74 S N -2.014 113.612 115.700 -0.123 0.000 2.370 74 S HA -0.251 4.157 4.470 -0.103 0.000 0.226 74 S C 2.029 176.613 174.600 -0.028 0.000 1.033 74 S CA 3.353 61.506 58.200 -0.079 0.000 1.011 74 S CB -0.648 62.522 63.200 -0.049 0.000 0.852 74 S HN -0.055 8.190 8.310 -0.109 0.000 0.457 75 Q N -1.657 118.130 119.800 -0.021 0.000 2.297 75 Q HA -0.238 4.118 4.340 0.028 0.000 0.208 75 Q C 1.781 177.799 176.000 0.029 0.000 0.981 75 Q CA 2.873 58.682 55.803 0.011 0.000 0.876 75 Q CB -0.339 28.401 28.738 0.003 0.000 0.921 75 Q HN 0.428 8.676 8.270 -0.037 0.000 0.446 76 A N -2.433 120.385 122.820 -0.003 0.000 2.030 76 A HA -0.035 4.309 4.320 0.040 0.000 0.215 76 A C 1.089 178.746 177.584 0.122 0.000 1.164 76 A CA 2.206 54.257 52.037 0.023 0.000 0.697 76 A CB -0.229 18.743 19.000 -0.046 0.000 0.827 76 A HN -0.375 7.582 8.150 -0.046 0.165 0.457 77 M N -1.640 118.006 119.600 0.077 0.000 2.288 77 M HA -0.350 4.392 4.480 0.437 0.000 0.266 77 M C 2.216 178.697 176.300 0.301 0.000 1.072 77 M CA 3.349 58.792 55.300 0.238 0.000 1.132 77 M CB -0.095 32.551 32.600 0.076 0.000 1.386 77 M HN -0.686 7.474 8.290 -0.015 0.122 0.432 78 Q N -1.056 118.859 119.800 0.192 0.000 2.030 78 Q HA -0.442 4.010 4.340 0.186 0.000 0.204 78 Q C 2.438 178.576 176.000 0.230 0.000 0.986 78 Q CA 4.084 59.997 55.803 0.185 0.000 0.843 78 Q CB -0.204 28.607 28.738 0.122 0.000 0.904 78 Q HN 0.126 8.474 8.270 0.128 0.000 0.420 79 E N -1.724 118.622 120.200 0.244 0.000 2.152 79 E HA -0.272 4.229 4.350 0.251 0.000 0.192 79 E C 2.407 179.231 176.600 0.373 0.000 0.983 79 E CA 2.202 58.782 56.400 0.300 0.000 0.818 79 E CB -0.199 29.701 29.700 0.335 0.000 0.758 79 E HN -0.424 8.062 8.360 0.210 0.000 0.467 80 Y N -0.089 120.359 120.300 0.248 0.000 2.333 80 Y HA -0.312 4.401 4.550 0.272 0.000 0.290 80 Y C 1.219 177.225 175.900 0.178 0.000 1.144 80 Y CA 2.953 61.196 58.100 0.239 0.000 1.228 80 Y CB -0.023 38.605 38.460 0.280 0.000 0.985 80 Y HN -0.768 7.686 8.280 0.448 0.096 0.542 81 I N -1.288 119.539 120.570 0.429 0.000 2.594 81 I HA -0.504 3.861 4.170 0.325 0.000 0.237 81 I C 0.983 177.255 176.117 0.259 0.000 1.071 81 I CA 2.279 63.794 61.300 0.358 0.000 1.427 81 I CB 0.490 38.738 38.000 0.414 0.000 1.218 81 I HN -0.499 7.826 8.210 0.429 0.142 0.444 82 A N -0.388 122.575 122.820 0.239 0.000 1.906 82 A HA -0.406 4.034 4.320 0.200 0.000 0.222 82 A C 2.351 180.008 177.584 0.122 0.000 1.282 82 A CA 3.315 55.460 52.037 0.179 0.000 0.675 82 A CB -1.063 18.020 19.000 0.140 0.000 0.838 82 A HN -0.321 7.979 8.150 0.249 0.000 0.469 83 V N 0.108 120.064 119.914 0.071 0.000 2.233 83 V HA -0.431 3.664 4.120 -0.041 0.000 0.252 83 V C 1.519 177.597 176.094 -0.027 0.000 1.063 83 V CA 3.378 65.666 62.300 -0.020 0.000 1.032 83 V CB -0.565 31.213 31.823 -0.075 0.000 0.645 83 V HN -0.640 7.615 8.190 0.108 0.000 0.446 84 V N -3.921 115.961 119.914 -0.054 0.000 2.527 84 V HA -0.438 3.597 4.120 -0.142 0.000 0.255 84 V C 1.308 177.425 176.094 0.038 0.000 1.081 84 V CA 3.624 65.866 62.300 -0.097 0.000 1.092 84 V CB -1.414 30.265 31.823 -0.240 0.000 0.673 84 V HN -0.359 7.793 8.190 -0.064 0.000 0.470 85 K N -1.083 119.417 120.400 0.168 0.000 2.148 85 K HA -0.215 4.344 4.320 0.397 0.000 0.204 85 K C 2.121 178.804 176.600 0.138 0.000 1.050 85 K CA 3.044 59.488 56.287 0.262 0.000 0.942 85 K CB -0.464 32.201 32.500 0.274 0.000 0.724 85 K HN 0.170 8.348 8.250 0.163 0.169 0.446 86 K N -1.031 119.411 120.400 0.070 0.000 2.155 86 K HA -0.220 4.124 4.320 0.041 0.000 0.203 86 K C 2.067 178.674 176.600 0.013 0.000 1.052 86 K CA 2.438 58.743 56.287 0.030 0.000 0.948 86 K CB -0.357 32.141 32.500 -0.004 0.000 0.728 86 K HN -0.321 7.831 8.250 0.059 0.134 0.448 87 L N -4.285 116.934 121.223 -0.006 0.000 2.109 87 L HA -0.173 4.146 4.340 -0.035 0.000 0.207 87 L C 0.598 177.465 176.870 -0.004 0.000 1.086 87 L CA 1.600 56.420 54.840 -0.032 0.000 0.760 87 L CB 0.591 42.600 42.059 -0.083 0.000 0.910 87 L HN -0.676 7.446 8.230 -0.009 0.103 0.437 88 D N -1.414 119.014 120.400 0.047 0.000 2.375 88 D HA 0.375 5.059 4.640 0.074 0.000 0.259 88 D C -1.682 174.731 176.300 0.189 0.000 1.235 88 D CA -2.756 51.311 54.000 0.111 0.000 0.924 88 D CB 2.103 42.993 40.800 0.151 0.000 1.143 88 D HN -0.583 7.823 8.370 0.061 0.000 0.529 89 P HA -0.005 4.592 4.420 0.141 -0.093 0.230 89 P C 0.066 177.447 177.300 0.135 0.000 1.158 89 P CA 0.670 63.846 63.100 0.126 0.000 0.769 89 P CB 0.432 32.176 31.700 0.074 0.000 0.807 90 G N -1.990 106.903 108.800 0.155 0.000 3.562 90 G HA2 -0.065 3.951 3.960 0.094 0.000 0.279 90 G HA3 -0.065 3.967 3.960 0.120 0.000 0.279 90 G C -1.549 173.477 174.900 0.210 0.000 1.314 90 G CA -1.062 44.122 45.100 0.139 0.000 1.189 90 G HN -0.145 8.178 8.290 0.157 0.061 0.562 91 W N 0.406 121.710 121.300 0.006 0.000 2.429 91 W HA 0.126 4.721 4.660 -0.108 0.000 0.314 91 W C -2.409 174.070 176.519 -0.066 0.000 1.062 91 W CA -1.006 56.298 57.345 -0.069 0.000 1.211 91 W CB 1.053 30.454 29.460 -0.097 0.000 1.305 91 W HN -0.807 7.448 8.180 0.295 0.103 0.476 92 N N 6.967 125.423 118.700 -0.406 0.000 2.716 92 N HA 0.308 4.689 4.740 -0.597 0.000 0.253 92 N C -1.599 173.578 175.510 -0.556 0.000 1.170 92 N CA -1.171 51.582 53.050 -0.496 0.000 0.807 92 N CB 0.355 38.718 38.487 -0.207 0.000 1.183 92 N HN 0.076 8.387 8.380 -0.115 0.000 0.524 93 P HA -0.161 4.160 4.420 -0.165 0.000 0.217 93 P C -0.620 176.533 177.300 -0.245 0.000 1.151 93 P CA 1.174 63.991 63.100 -0.473 0.000 0.828 93 P CB 0.653 31.984 31.700 -0.616 0.000 0.788 94 Q N -0.427 119.206 119.800 -0.279 0.000 2.553 94 Q HA -0.026 4.247 4.340 -0.112 0.000 0.221 94 Q C -1.322 174.602 176.000 -0.127 0.000 1.219 94 Q CA -0.448 55.259 55.803 -0.159 0.000 0.955 94 Q CB -0.903 27.746 28.738 -0.148 0.000 1.399 94 Q HN -0.051 7.979 8.270 -0.400 0.000 0.551 95 I N 6.212 126.728 120.570 -0.091 0.000 2.378 95 I HA 0.284 4.410 4.170 -0.073 0.000 0.291 95 I C -0.762 175.329 176.117 -0.043 0.000 0.992 95 I CA -4.612 56.648 61.300 -0.066 0.000 1.154 95 I CB -0.082 37.886 38.000 -0.053 0.000 1.315 95 I HN -0.357 7.806 8.210 -0.078 0.000 0.448 96 P HA -0.026 4.379 4.420 -0.026 0.000 0.217 96 P C -0.199 177.090 177.300 -0.019 0.000 1.151 96 P CA 0.466 63.550 63.100 -0.027 0.000 0.828 96 P CB 0.244 31.928 31.700 -0.026 0.000 0.788 97 E N -0.172 120.018 120.200 -0.018 0.000 2.492 97 E HA -0.168 4.176 4.350 -0.010 0.000 0.266 97 E C -0.385 176.210 176.600 -0.008 0.000 1.187 97 E CA 0.432 56.825 56.400 -0.012 0.000 1.036 97 E CB 0.762 30.456 29.700 -0.010 0.000 0.994 97 E HN -0.245 8.102 8.360 -0.022 0.000 0.468 98 K N 1.397 121.795 120.400 -0.004 0.000 2.668 98 K HA 0.149 4.468 4.320 -0.001 0.000 0.246 98 K C -1.204 175.397 176.600 0.001 0.000 0.976 98 K CA -0.226 56.060 56.287 -0.001 0.000 0.902 98 K CB 0.186 32.685 32.500 -0.002 0.000 1.172 98 K HN 0.228 8.475 8.250 -0.004 0.000 0.452 99 K N 4.661 125.063 120.400 0.004 0.000 2.575 99 K HA 0.258 4.581 4.320 0.005 0.000 0.236 99 K C -0.672 175.932 176.600 0.008 0.000 0.976 99 K CA -0.030 56.261 56.287 0.006 0.000 0.985 99 K CB 0.216 32.720 32.500 0.007 0.000 1.198 99 K HN 0.435 8.687 8.250 0.004 0.000 0.464 100 G N 1.957 110.761 108.800 0.007 0.000 2.503 100 G HA2 -0.097 3.868 3.960 0.009 0.000 0.305 100 G HA3 -0.097 3.868 3.960 0.009 0.000 0.305 100 G C -1.836 173.068 174.900 0.007 0.000 1.575 100 G CA 0.106 45.211 45.100 0.008 0.000 0.890 100 G HN 0.014 8.308 8.290 0.006 0.000 0.612 101 K N 2.126 122.530 120.400 0.007 0.000 2.323 101 K HA 0.289 4.612 4.320 0.005 0.000 0.259 101 K C -0.749 175.855 176.600 0.007 0.000 0.947 101 K CA -0.440 55.851 56.287 0.006 0.000 0.819 101 K CB 1.105 33.609 32.500 0.006 0.000 1.109 101 K HN -0.013 8.242 8.250 0.008 0.000 0.429 102 E N 5.124 125.328 120.200 0.006 0.000 2.267 102 E HA 0.150 4.504 4.350 0.007 0.000 0.248 102 E C -0.812 175.791 176.600 0.005 0.000 0.899 102 E CA -0.501 55.903 56.400 0.006 0.000 0.764 102 E CB 1.259 30.963 29.700 0.006 0.000 1.227 102 E HN 0.349 8.713 8.360 0.005 0.000 0.421 103 A N 3.289 126.112 122.820 0.005 0.000 1.877 103 A HA -0.160 4.163 4.320 0.004 0.000 0.216 103 A C 0.164 177.751 177.584 0.004 0.000 1.186 103 A CA 1.616 53.655 52.037 0.004 0.000 0.620 103 A CB 0.388 19.391 19.000 0.004 0.000 0.822 103 A HN 0.236 8.389 8.150 0.005 0.000 0.443 104 S N -2.198 113.504 115.700 0.005 0.000 2.752 104 S HA -0.316 4.156 4.470 0.004 0.000 0.329 104 S C 0.050 174.652 174.600 0.004 0.000 1.204 104 S CA 0.525 58.728 58.200 0.004 0.000 1.252 104 S CB -0.851 62.352 63.200 0.005 0.000 1.053 104 S HN -0.548 7.765 8.310 0.005 0.000 0.533 105 G N 5.189 113.991 108.800 0.003 0.000 3.584 105 G HA2 0.140 4.102 3.960 0.003 0.000 0.152 105 G HA3 0.140 4.102 3.960 0.003 0.000 0.152 105 G C -2.261 172.640 174.900 0.003 0.000 1.298 105 G CA 0.428 45.530 45.100 0.003 0.000 0.935 105 G HN 0.603 8.895 8.290 0.003 0.000 0.516 106 P HA 0.132 4.553 4.420 0.002 0.000 0.282 106 P C -0.901 176.401 177.300 0.002 0.000 1.286 106 P CA -0.904 62.197 63.100 0.002 0.000 0.777 106 P CB 0.208 31.909 31.700 0.002 0.000 1.184 107 S N 0.413 116.114 115.700 0.002 0.000 2.642 107 S HA -0.118 4.353 4.470 0.002 0.000 0.308 107 S C 0.435 175.036 174.600 0.002 0.000 1.255 107 S CA 1.727 59.928 58.200 0.002 0.000 1.057 107 S CB -0.198 63.003 63.200 0.002 0.000 0.785 107 S HN 0.027 8.338 8.310 0.002 0.000 0.500 108 S N 4.594 120.296 115.700 0.002 0.000 2.688 108 S HA 0.298 4.770 4.470 0.002 0.000 0.275 108 S C -1.211 173.391 174.600 0.003 0.000 1.175 108 S CA 0.030 58.232 58.200 0.003 0.000 0.818 108 S CB 2.360 65.561 63.200 0.003 0.000 1.157 108 S HN -0.143 8.168 8.310 0.002 0.000 0.482 109 G N 0.000 108.802 108.800 0.003 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 109 G CA 0.000 45.102 45.100 0.003 0.000 0.502 109 G HN 0.000 8.292 8.290 0.003 0.000 0.925