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 1wf9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTML RVRSRDGLER VSVDGPHITV SQLKTLIQDQ LQIPIHNQTL DATA SEQUENCE STNRNLLLAK SPSDFLAFTD MADPNLRISS LNLAHGSMVY LAYEGERTIR DATA SEQUENCE GSGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 2.270 117.974 115.700 0.007 0.000 2.513 2 S HA 0.228 4.701 4.470 0.005 0.000 0.299 2 S C -0.614 173.990 174.600 0.008 0.000 1.087 2 S CA -0.168 58.036 58.200 0.007 0.000 1.012 2 S CB 2.189 65.394 63.200 0.008 0.000 1.044 2 S HN -0.065 8.250 8.310 0.009 0.000 0.485 3 S N 2.282 117.986 115.700 0.006 0.000 2.475 3 S HA 0.132 4.606 4.470 0.006 0.000 0.298 3 S C 1.256 175.860 174.600 0.006 0.000 1.119 3 S CA -0.160 58.044 58.200 0.006 0.000 1.085 3 S CB 0.404 63.607 63.200 0.004 0.000 1.028 3 S HN 0.183 8.496 8.310 0.005 0.000 0.489 4 G N 7.029 115.833 108.800 0.007 0.000 4.391 4 G HA2 -0.279 3.684 3.960 0.005 0.000 0.210 4 G HA3 -0.279 3.685 3.960 0.006 0.000 0.210 4 G C -0.555 174.351 174.900 0.010 0.000 1.547 4 G CA -0.260 44.844 45.100 0.007 0.000 1.103 4 G HN 0.499 8.792 8.290 0.006 0.000 0.637 5 S N 2.500 118.208 115.700 0.013 0.000 2.537 5 S HA -0.084 4.397 4.470 0.018 0.000 0.286 5 S C -0.231 174.383 174.600 0.023 0.000 1.299 5 S CA -0.145 58.066 58.200 0.019 0.000 1.067 5 S CB 0.769 63.982 63.200 0.021 0.000 0.864 5 S HN -0.109 8.171 8.310 0.012 0.037 0.494 6 S N 5.503 121.219 115.700 0.028 0.000 2.433 6 S HA 0.178 4.672 4.470 0.039 0.000 0.310 6 S C 0.445 175.078 174.600 0.056 0.000 1.097 6 S CA -0.467 57.757 58.200 0.041 0.000 1.103 6 S CB 1.287 64.509 63.200 0.036 0.000 0.992 6 S HN 0.003 8.328 8.310 0.026 0.000 0.469 7 G N 4.238 113.077 108.800 0.065 0.000 2.537 7 G HA2 0.320 4.305 3.960 0.042 0.000 0.273 7 G HA3 0.320 4.303 3.960 0.039 0.000 0.273 7 G C -1.496 173.446 174.900 0.070 0.000 1.189 7 G CA -0.511 44.621 45.100 0.053 0.000 0.881 7 G HN 0.171 8.500 8.290 0.065 0.000 0.535 8 T N 2.993 117.537 114.554 -0.017 0.000 2.823 8 T HA 0.211 4.488 4.350 -0.122 0.000 0.279 8 T C -1.299 173.195 174.700 -0.344 0.000 0.998 8 T CA -0.606 61.406 62.100 -0.145 0.000 0.994 8 T CB 2.071 70.907 68.868 -0.053 0.000 0.960 8 T HN -0.207 8.023 8.240 -0.017 0.000 0.448 9 M N 7.441 126.532 119.600 -0.848 0.000 2.395 9 M HA 0.613 5.062 4.480 -0.314 -0.157 0.307 9 M C -2.604 173.433 176.300 -0.438 0.000 1.091 9 M CA -0.901 54.050 55.300 -0.582 0.000 0.919 9 M CB 3.689 35.995 32.600 -0.490 0.000 1.662 9 M HN 0.117 7.359 8.290 -1.747 0.000 0.440 10 L N 2.528 123.624 121.223 -0.212 0.000 2.323 10 L HA 0.445 4.717 4.340 -0.113 0.000 0.265 10 L C -1.681 175.131 176.870 -0.095 0.000 1.012 10 L CA -1.507 53.257 54.840 -0.128 0.000 0.820 10 L CB 4.124 46.123 42.059 -0.100 0.000 1.334 10 L HN 0.793 8.919 8.230 -0.172 0.000 0.427 11 R N 1.258 121.708 120.500 -0.084 0.000 2.239 11 R HA 0.328 4.710 4.340 -0.075 -0.087 0.332 11 R C -1.237 174.984 176.300 -0.132 0.000 0.988 11 R CA -0.852 55.195 56.100 -0.089 0.000 0.859 11 R CB 0.869 31.125 30.300 -0.075 0.000 1.148 11 R HN -0.175 8.048 8.270 -0.078 0.000 0.482 12 V N 1.015 120.859 119.914 -0.116 0.000 2.617 12 V HA 0.639 4.725 4.120 -0.187 -0.079 0.298 12 V C -1.717 174.297 176.094 -0.133 0.000 1.048 12 V CA -2.442 59.778 62.300 -0.134 0.000 0.964 12 V CB 2.151 33.926 31.823 -0.080 0.000 1.004 12 V HN 1.046 9.082 8.190 -0.088 0.101 0.466 13 R N 5.215 125.609 120.500 -0.177 0.000 2.393 13 R HA 0.377 4.685 4.340 -0.052 0.000 0.315 13 R C -1.135 175.210 176.300 0.075 0.000 0.952 13 R CA -1.201 54.851 56.100 -0.079 0.000 0.842 13 R CB 2.061 32.247 30.300 -0.190 0.000 1.163 13 R HN 0.811 8.823 8.270 -0.236 0.116 0.450 14 S N 6.616 122.365 115.700 0.082 0.000 2.715 14 S HA 0.630 5.329 4.470 0.109 -0.163 0.307 14 S C 0.014 174.665 174.600 0.084 0.000 1.119 14 S CA -2.086 56.178 58.200 0.106 0.000 0.937 14 S CB 3.899 67.196 63.200 0.162 0.000 1.150 14 S HN 0.083 8.318 8.310 0.059 0.110 0.521 15 R N -2.314 118.213 120.500 0.045 0.000 2.148 15 R HA -0.120 4.240 4.340 0.033 0.000 0.223 15 R C 1.212 177.534 176.300 0.038 0.000 1.088 15 R CA 2.255 58.368 56.100 0.021 0.000 0.985 15 R CB -0.322 29.958 30.300 -0.034 0.000 0.880 15 R HN 0.404 8.680 8.270 0.011 0.000 0.451 16 D N -0.945 119.497 120.400 0.069 0.000 2.234 16 D HA -0.106 4.568 4.640 0.057 0.000 0.205 16 D C -0.523 175.811 176.300 0.057 0.000 0.962 16 D CA 0.978 55.023 54.000 0.074 0.000 0.855 16 D CB 0.328 41.199 40.800 0.118 0.000 0.951 16 D HN 0.029 8.440 8.370 0.101 0.019 0.500 17 G N -2.749 106.086 108.800 0.059 0.000 2.339 17 G HA2 -0.138 3.845 3.960 0.040 0.000 0.302 17 G HA3 -0.138 3.842 3.960 0.034 0.000 0.302 17 G C -2.219 172.702 174.900 0.034 0.000 1.425 17 G CA -0.609 44.516 45.100 0.042 0.000 0.899 17 G HN -0.813 7.396 8.290 0.073 0.125 0.619 18 L N 0.023 121.256 121.223 0.017 0.000 2.410 18 L HA 0.189 4.624 4.340 -0.012 -0.103 0.273 18 L C -1.171 175.692 176.870 -0.012 0.000 1.144 18 L CA 0.792 55.628 54.840 -0.007 0.000 0.863 18 L CB 0.825 42.873 42.059 -0.018 0.000 1.140 18 L HN 0.268 8.509 8.230 0.017 0.000 0.463 19 E N 5.878 126.065 120.200 -0.023 0.000 2.339 19 E HA 0.465 4.802 4.350 -0.021 0.000 0.262 19 E C -2.220 174.354 176.600 -0.044 0.000 0.934 19 E CA -1.876 54.508 56.400 -0.027 0.000 0.802 19 E CB 4.143 33.830 29.700 -0.021 0.000 1.275 19 E HN 0.892 9.118 8.360 -0.031 0.115 0.427 20 R N -1.320 119.154 120.500 -0.044 0.000 2.744 20 R HA 0.709 5.134 4.340 -0.064 -0.123 0.279 20 R C -1.003 175.261 176.300 -0.059 0.000 0.977 20 R CA -1.310 54.758 56.100 -0.054 0.000 0.906 20 R CB 2.915 33.188 30.300 -0.045 0.000 1.197 20 R HN 0.124 8.371 8.270 -0.038 0.000 0.463 21 V N 0.759 120.629 119.914 -0.072 0.000 2.925 21 V HA 0.367 4.600 4.120 -0.063 -0.150 0.311 21 V C -1.662 174.380 176.094 -0.086 0.000 1.104 21 V CA -1.338 60.919 62.300 -0.071 0.000 0.954 21 V CB 4.623 36.406 31.823 -0.067 0.000 1.022 21 V HN 0.184 8.325 8.190 -0.082 0.000 0.427 22 S N 2.843 118.499 115.700 -0.074 0.000 2.480 22 S HA 0.646 5.193 4.470 -0.114 -0.146 0.286 22 S C 0.029 174.591 174.600 -0.064 0.000 1.180 22 S CA -1.076 57.077 58.200 -0.079 0.000 1.075 22 S CB 0.503 63.669 63.200 -0.056 0.000 0.996 22 S HN -0.277 8.262 8.310 -0.062 -0.266 0.487 23 V N 0.704 120.578 119.914 -0.066 0.000 3.139 23 V HA 0.400 4.502 4.120 -0.031 0.000 0.310 23 V C -1.002 175.095 176.094 0.005 0.000 1.260 23 V CA -2.998 59.283 62.300 -0.032 0.000 1.064 23 V CB 3.185 34.990 31.823 -0.030 0.000 1.160 23 V HN 0.813 8.818 8.190 -0.096 0.128 0.470 24 D N -1.489 118.948 120.400 0.062 0.000 2.725 24 D HA 0.118 4.825 4.640 0.112 0.000 0.269 24 D C 0.331 176.810 176.300 0.298 0.000 1.018 24 D CA 0.605 54.712 54.000 0.178 0.000 0.956 24 D CB 1.650 42.540 40.800 0.150 0.000 1.141 24 D HN 0.246 8.650 8.370 0.056 0.000 0.478 25 G N -2.087 106.909 108.800 0.328 0.000 2.335 25 G HA2 0.056 4.041 3.960 0.041 0.000 0.291 25 G HA3 0.056 3.934 3.960 -0.137 0.000 0.291 25 G C -1.888 173.143 174.900 0.217 0.000 1.261 25 G CA 0.066 45.246 45.100 0.133 0.000 0.871 25 G HN -0.805 7.651 8.290 0.277 0.000 0.491 26 P HA 0.022 4.492 4.420 0.084 0.000 0.225 26 P C 0.342 177.749 177.300 0.178 0.000 1.156 26 P CA 1.106 64.259 63.100 0.088 0.000 0.787 26 P CB 0.470 32.180 31.700 0.017 0.000 0.802 27 H N -4.768 114.302 119.070 -0.001 0.000 2.518 27 H HA -0.189 4.368 4.556 0.001 0.000 0.292 27 H C 0.205 175.532 175.328 -0.002 0.000 1.068 27 H CA 0.293 56.341 56.048 -0.001 0.000 1.275 27 H CB -0.919 28.842 29.762 -0.001 0.000 1.375 27 H HN 0.083 8.432 8.280 0.153 0.022 0.563 28 I N -3.318 117.330 120.570 0.130 0.000 2.612 28 I HA 0.237 4.351 4.170 -0.093 0.000 0.295 28 I C -0.928 175.200 176.117 0.018 0.000 1.011 28 I CA -1.178 60.111 61.300 -0.019 0.000 1.326 28 I CB 1.645 39.619 38.000 -0.044 0.000 1.427 28 I HN -0.848 7.402 8.210 0.338 0.163 0.537 29 T N -0.576 113.975 114.554 -0.006 0.000 2.948 29 T HA 0.412 4.855 4.350 0.015 -0.084 0.285 29 T C 1.453 176.152 174.700 -0.002 0.000 1.019 29 T CA -2.667 59.435 62.100 0.004 0.000 1.013 29 T CB 2.883 71.751 68.868 0.001 0.000 1.117 29 T HN -0.231 7.992 8.240 -0.027 0.000 0.533 30 V N 1.387 121.304 119.914 0.004 0.000 2.370 30 V HA -0.500 3.619 4.120 -0.001 0.000 0.252 30 V C 1.303 177.392 176.094 -0.007 0.000 1.068 30 V CA 4.893 67.193 62.300 0.001 0.000 1.061 30 V CB -0.447 31.381 31.823 0.008 0.000 0.656 30 V HN 0.771 8.862 8.190 0.010 0.105 0.455 31 S N -0.959 114.737 115.700 -0.006 0.000 2.370 31 S HA -0.408 4.058 4.470 -0.007 0.000 0.226 31 S C 2.135 176.724 174.600 -0.019 0.000 1.033 31 S CA 3.711 61.906 58.200 -0.010 0.000 1.011 31 S CB -0.544 62.652 63.200 -0.007 0.000 0.852 31 S HN -0.378 7.841 8.310 -0.002 0.090 0.457 32 Q N 1.117 120.903 119.800 -0.025 0.000 2.172 32 Q HA -0.225 4.093 4.340 -0.036 0.000 0.200 32 Q C 2.474 178.453 176.000 -0.035 0.000 0.964 32 Q CA 2.433 58.214 55.803 -0.036 0.000 0.855 32 Q CB 0.063 28.770 28.738 -0.051 0.000 0.918 32 Q HN -0.317 7.838 8.270 -0.022 0.101 0.444 33 L N 2.032 123.238 121.223 -0.028 0.000 1.948 33 L HA -0.312 4.009 4.340 -0.033 0.000 0.212 33 L C 1.425 178.272 176.870 -0.038 0.000 1.074 33 L CA 2.981 57.803 54.840 -0.030 0.000 0.753 33 L CB -0.562 41.485 42.059 -0.021 0.000 0.888 33 L HN 0.301 8.418 8.230 -0.021 0.100 0.432 34 K N -1.935 118.443 120.400 -0.036 0.000 2.077 34 K HA -0.397 4.060 4.320 -0.054 -0.170 0.213 34 K C 2.768 179.336 176.600 -0.053 0.000 1.051 34 K CA 3.350 59.609 56.287 -0.047 0.000 0.929 34 K CB -0.507 31.968 32.500 -0.042 0.000 0.715 34 K HN 0.216 8.450 8.250 -0.028 0.000 0.451 35 T N 1.433 115.961 114.554 -0.042 0.000 2.699 35 T HA -0.373 3.952 4.350 -0.042 0.000 0.268 35 T C 1.470 176.141 174.700 -0.048 0.000 1.036 35 T CA 5.112 67.187 62.100 -0.041 0.000 1.147 35 T CB -0.206 68.642 68.868 -0.033 0.000 0.862 35 T HN -0.641 7.583 8.240 -0.035 -0.005 0.446 36 L N 0.423 121.617 121.223 -0.048 0.000 1.989 36 L HA -0.386 3.926 4.340 -0.047 0.000 0.211 36 L C 2.096 178.930 176.870 -0.059 0.000 1.071 36 L CA 3.136 57.946 54.840 -0.050 0.000 0.749 36 L CB -0.203 41.828 42.059 -0.047 0.000 0.890 36 L HN -0.119 7.982 8.230 -0.045 0.102 0.431 37 I N -3.158 117.373 120.570 -0.065 0.000 2.614 37 I HA -0.508 3.615 4.170 -0.078 0.000 0.258 37 I C 2.014 178.072 176.117 -0.098 0.000 1.189 37 I CA 3.931 65.183 61.300 -0.081 0.000 1.462 37 I CB -0.250 37.703 38.000 -0.079 0.000 1.092 37 I HN -0.105 8.069 8.210 -0.061 0.000 0.442 38 Q N 1.201 120.948 119.800 -0.089 0.000 2.245 38 Q HA -0.250 4.274 4.340 -0.125 -0.259 0.201 38 Q C 1.724 177.676 176.000 -0.079 0.000 0.955 38 Q CA 3.229 58.975 55.803 -0.096 0.000 0.870 38 Q CB 0.045 28.734 28.738 -0.082 0.000 0.945 38 Q HN 0.489 8.457 8.270 -0.074 0.257 0.461 39 D N -2.482 117.879 120.400 -0.065 0.000 2.367 39 D HA 0.011 4.621 4.640 -0.050 0.000 0.207 39 D C 0.642 176.908 176.300 -0.057 0.000 1.034 39 D CA 1.125 55.093 54.000 -0.053 0.000 0.861 39 D CB 0.623 41.398 40.800 -0.043 0.000 0.943 39 D HN -0.075 8.117 8.370 -0.062 0.141 0.515 40 Q N -2.375 117.385 119.800 -0.066 0.000 2.389 40 Q HA 0.018 4.325 4.340 -0.056 0.000 0.198 40 Q C 1.846 177.796 176.000 -0.082 0.000 0.967 40 Q CA 1.135 56.899 55.803 -0.066 0.000 0.863 40 Q CB 1.450 30.151 28.738 -0.062 0.000 0.987 40 Q HN -0.323 7.746 8.270 -0.073 0.158 0.557 41 L N -2.614 118.546 121.223 -0.106 0.000 2.552 41 L HA -0.023 4.241 4.340 -0.127 0.000 0.227 41 L C -0.614 176.153 176.870 -0.172 0.000 1.146 41 L CA 0.681 55.433 54.840 -0.146 0.000 0.858 41 L CB 0.207 42.159 42.059 -0.178 0.000 0.969 41 L HN -0.041 8.000 8.230 -0.104 0.127 0.451 42 Q N -7.169 112.551 119.800 -0.134 0.000 2.481 42 Q HA -0.432 4.088 4.340 -0.097 -0.238 0.272 42 Q C -1.054 174.846 176.000 -0.166 0.000 1.157 42 Q CA 1.074 56.803 55.803 -0.123 0.000 0.935 42 Q CB -2.922 25.756 28.738 -0.100 0.000 1.338 42 Q HN -0.374 7.852 8.270 -0.111 -0.023 0.494 43 I N -1.296 119.150 120.570 -0.207 0.000 2.437 43 I HA 0.257 4.270 4.170 -0.261 0.000 0.298 43 I C -2.710 173.273 176.117 -0.223 0.000 0.984 43 I CA -2.787 58.358 61.300 -0.258 0.000 1.214 43 I CB 1.728 39.510 38.000 -0.364 0.000 1.365 43 I HN -0.888 7.194 8.210 -0.189 0.015 0.469 44 P HA 0.246 4.474 4.420 -0.320 0.000 0.279 44 P C 0.530 177.550 177.300 -0.466 0.000 1.239 44 P CA -0.913 61.891 63.100 -0.493 0.000 0.789 44 P CB 0.994 32.093 31.700 -1.002 0.000 0.933 45 I N 0.530 120.911 120.570 -0.315 0.000 2.394 45 I HA -0.392 3.699 4.170 -0.133 0.000 0.251 45 I C 0.310 176.355 176.117 -0.120 0.000 1.136 45 I CA 3.155 64.368 61.300 -0.146 0.000 1.425 45 I CB -0.466 37.514 38.000 -0.034 0.000 1.079 45 I HN 0.298 8.380 8.210 -0.213 0.000 0.425 46 H N -6.010 113.054 119.070 -0.009 0.000 2.559 46 H HA -0.085 4.472 4.556 0.001 0.000 0.273 46 H C -0.539 174.788 175.328 -0.000 0.000 1.000 46 H CA 0.759 56.806 56.048 -0.001 0.000 1.195 46 H CB -0.510 29.255 29.762 0.005 0.000 1.368 46 H HN -0.028 7.899 8.280 -0.564 0.015 0.592 47 N N -0.765 117.808 118.700 -0.211 0.000 2.557 47 N HA 0.143 4.861 4.740 -0.037 0.000 0.217 47 N C -0.297 175.140 175.510 -0.123 0.000 1.062 47 N CA 0.221 53.202 53.050 -0.116 0.000 0.863 47 N CB 1.912 40.333 38.487 -0.110 0.000 1.390 47 N HN -0.309 7.625 8.380 -0.387 0.213 0.445 48 Q N 1.751 121.470 119.800 -0.135 0.000 2.310 48 Q HA -0.269 4.032 4.340 -0.064 0.000 0.315 48 Q C -0.737 175.188 176.000 -0.125 0.000 1.081 48 Q CA 2.030 57.770 55.803 -0.105 0.000 0.981 48 Q CB 0.189 28.865 28.738 -0.102 0.000 1.184 48 Q HN 0.372 8.403 8.270 -0.191 0.125 0.389 49 T N 4.047 118.505 114.554 -0.160 0.000 3.008 49 T HA 0.134 4.415 4.350 -0.115 0.000 0.328 49 T C -1.561 173.066 174.700 -0.123 0.000 1.020 49 T CA -0.596 61.391 62.100 -0.188 0.000 1.043 49 T CB 0.994 69.596 68.868 -0.443 0.000 1.010 49 T HN -0.107 8.052 8.240 -0.136 0.000 0.466 50 L N 6.748 127.939 121.223 -0.054 0.000 2.350 50 L HA 0.371 4.824 4.340 -0.027 -0.130 0.275 50 L C -0.791 176.080 176.870 0.001 0.000 1.099 50 L CA -0.859 53.968 54.840 -0.021 0.000 0.808 50 L CB 0.319 42.376 42.059 -0.003 0.000 1.149 50 L HN 0.422 8.631 8.230 -0.034 0.000 0.442 51 S N -0.391 115.317 115.700 0.014 0.000 2.563 51 S HA 0.271 5.130 4.470 0.102 -0.328 0.279 51 S C -0.777 173.905 174.600 0.138 0.000 1.155 51 S CA 0.026 58.250 58.200 0.040 0.000 0.928 51 S CB 1.760 64.831 63.200 -0.214 0.000 1.107 51 S HN -0.183 8.146 8.310 0.033 0.000 0.462 52 T N 1.930 116.583 114.554 0.165 0.000 3.330 52 T HA 0.153 4.645 4.350 0.237 0.000 0.249 52 T C -1.199 173.645 174.700 0.241 0.000 0.980 52 T CA -0.131 62.092 62.100 0.204 0.000 0.920 52 T CB -0.080 68.868 68.868 0.133 0.000 1.065 52 T HN -0.023 8.501 8.240 0.161 -0.188 0.588 53 N N 0.632 119.439 118.700 0.178 0.000 2.260 53 N HA 0.125 4.898 4.740 0.055 0.000 0.293 53 N C -0.388 174.742 175.510 -0.633 0.000 1.058 53 N CA -0.751 52.287 53.050 -0.020 0.000 0.824 53 N CB 3.070 41.650 38.487 0.156 0.000 1.551 53 N HN -0.592 7.764 8.380 0.134 0.105 0.475 54 R N 3.320 123.239 120.500 -0.968 0.000 2.280 54 R HA -0.212 2.293 4.340 -3.060 0.000 0.207 54 R C 0.618 176.570 176.300 -0.581 0.000 1.043 54 R CA 2.472 57.703 56.100 -1.448 0.000 1.006 54 R CB -0.522 29.337 30.300 -0.735 0.000 0.885 54 R HN 0.618 8.602 8.270 -0.477 0.000 0.467 55 N N 0.654 119.195 118.700 -0.266 0.000 2.520 55 N HA -0.199 4.519 4.740 -0.037 0.000 0.185 55 N C 1.008 176.521 175.510 0.005 0.000 1.068 55 N CA 2.633 55.686 53.050 0.005 0.000 0.911 55 N CB -0.589 38.048 38.487 0.249 0.000 0.961 55 N HN -0.494 7.712 8.380 -0.194 0.058 0.446 56 L N 0.162 121.128 121.223 -0.428 0.000 2.141 56 L HA -0.198 3.583 4.340 -0.931 0.000 0.209 56 L C 0.264 177.042 176.870 -0.154 0.000 1.094 56 L CA 2.070 56.527 54.840 -0.638 0.000 0.763 56 L CB 0.110 41.689 42.059 -0.800 0.000 0.908 56 L HN -0.632 7.107 8.230 -0.546 0.163 0.437 57 L N -4.411 116.718 121.223 -0.156 0.000 2.551 57 L HA -0.238 4.104 4.340 0.003 0.000 0.228 57 L C 1.062 177.910 176.870 -0.036 0.000 1.153 57 L CA 1.099 55.909 54.840 -0.050 0.000 0.851 57 L CB -0.548 41.487 42.059 -0.040 0.000 0.959 57 L HN -0.493 7.446 8.230 -0.276 0.125 0.451 58 L N -1.471 119.728 121.223 -0.041 0.000 2.221 58 L HA -0.023 4.294 4.340 -0.038 0.000 0.202 58 L C 0.584 177.411 176.870 -0.073 0.000 1.074 58 L CA 0.134 54.955 54.840 -0.033 0.000 0.795 58 L CB 0.221 42.277 42.059 -0.006 0.000 0.960 58 L HN -0.414 7.570 8.230 -0.046 0.218 0.458 59 A N -2.447 120.320 122.820 -0.087 0.000 2.561 59 A HA -0.287 4.213 4.320 -0.249 -0.329 0.251 59 A C -0.620 176.649 177.584 -0.524 0.000 1.062 59 A CA 0.799 52.631 52.037 -0.342 0.000 0.761 59 A CB 0.093 18.818 19.000 -0.460 0.000 0.986 59 A HN -0.571 7.585 8.150 0.010 0.000 0.510 60 K N 2.487 122.642 120.400 -0.407 0.000 2.399 60 K HA 0.191 4.380 4.320 -0.218 0.000 0.196 60 K C 0.080 176.509 176.600 -0.285 0.000 1.117 60 K CA -0.142 55.981 56.287 -0.272 0.000 0.965 60 K CB 1.161 33.580 32.500 -0.135 0.000 0.983 60 K HN 0.222 8.279 8.250 -0.322 0.000 0.531 61 S N -1.867 113.634 115.700 -0.332 0.000 2.738 61 S HA 0.435 4.841 4.470 -0.106 0.000 0.284 61 S C -1.301 173.158 174.600 -0.235 0.000 1.146 61 S CA -1.949 56.132 58.200 -0.198 0.000 0.997 61 S CB 1.383 64.511 63.200 -0.120 0.000 1.081 61 S HN -0.465 7.636 8.310 -0.349 0.000 0.553 62 P HA 0.015 4.662 4.420 0.378 0.000 0.216 62 P C 1.462 178.834 177.300 0.119 0.000 1.156 62 P CA 2.234 65.432 63.100 0.164 0.000 0.855 62 P CB 0.376 32.161 31.700 0.141 0.000 0.786 63 S N -2.195 113.526 115.700 0.035 0.000 2.383 63 S HA -0.295 4.208 4.470 0.055 0.000 0.229 63 S C 1.300 175.904 174.600 0.007 0.000 1.030 63 S CA 3.282 61.496 58.200 0.025 0.000 1.002 63 S CB -0.237 62.960 63.200 -0.005 0.000 0.829 63 S HN -0.091 8.226 8.310 0.011 0.000 0.467 64 D N -0.105 120.251 120.400 -0.074 0.000 2.104 64 D HA -0.204 4.385 4.640 -0.085 0.000 0.194 64 D C 2.529 178.870 176.300 0.069 0.000 0.994 64 D CA 2.865 56.804 54.000 -0.102 0.000 0.830 64 D CB -0.090 40.555 40.800 -0.258 0.000 0.959 64 D HN 0.011 8.305 8.370 -0.122 0.003 0.452 65 F N -1.721 118.338 119.950 0.183 0.000 2.269 65 F HA -0.235 4.595 4.527 0.506 0.000 0.301 65 F C 2.114 178.065 175.800 0.252 0.000 1.082 65 F CA 2.406 60.574 58.000 0.281 0.000 1.360 65 F CB -0.560 38.519 39.000 0.132 0.000 1.041 65 F HN -0.886 7.269 8.300 -0.115 0.076 0.512 66 L N -2.501 118.896 121.223 0.289 0.000 2.456 66 L HA -0.271 4.179 4.340 0.184 0.000 0.224 66 L C 0.800 177.718 176.870 0.079 0.000 1.148 66 L CA 1.405 56.343 54.840 0.164 0.000 0.825 66 L CB -1.033 41.087 42.059 0.101 0.000 0.937 66 L HN -0.738 7.480 8.230 0.228 0.149 0.450 67 A N -0.757 122.068 122.820 0.008 0.000 1.968 67 A HA -0.158 4.064 4.320 -0.163 0.000 0.217 67 A C 0.064 177.457 177.584 -0.317 0.000 1.169 67 A CA 1.727 53.617 52.037 -0.244 0.000 0.638 67 A CB 0.522 19.239 19.000 -0.471 0.000 0.812 67 A HN -0.072 7.922 8.150 0.081 0.205 0.446 68 F N -1.283 118.711 119.950 0.073 0.000 2.335 68 F HA 0.012 4.569 4.527 0.049 0.000 0.365 68 F C -0.742 175.094 175.800 0.059 0.000 1.122 68 F CA -0.208 57.833 58.000 0.067 0.000 1.151 68 F CB -0.551 38.504 39.000 0.093 0.000 1.282 68 F HN -0.672 7.712 8.300 0.356 0.130 0.513 69 T N 1.013 115.658 114.554 0.151 0.000 3.416 69 T HA 0.214 4.637 4.350 0.121 0.000 0.245 69 T C -0.786 173.968 174.700 0.089 0.000 1.081 69 T CA -1.293 60.872 62.100 0.107 0.000 1.190 69 T CB -0.371 68.536 68.868 0.065 0.000 1.068 69 T HN 0.048 8.345 8.240 0.095 0.000 0.580 70 D N 3.441 123.909 120.400 0.114 0.000 2.394 70 D HA 0.088 4.770 4.640 0.070 0.000 0.226 70 D C -0.079 176.263 176.300 0.071 0.000 0.990 70 D CA 1.009 55.062 54.000 0.089 0.000 0.902 70 D CB 0.541 41.405 40.800 0.108 0.000 1.038 70 D HN 0.414 8.877 8.370 0.155 0.000 0.499 71 M N 0.037 119.682 119.600 0.075 0.000 3.036 71 M HA 0.342 4.848 4.480 0.044 0.000 0.323 71 M C -1.348 174.978 176.300 0.044 0.000 1.248 71 M CA -0.881 54.450 55.300 0.051 0.000 0.819 71 M CB 0.867 33.493 32.600 0.044 0.000 1.361 71 M HN -0.058 8.290 8.290 0.096 0.000 0.510 72 A N -0.775 122.075 122.820 0.050 0.000 1.973 72 A HA -0.040 4.304 4.320 0.039 0.000 0.210 72 A C -0.052 177.552 177.584 0.033 0.000 1.200 72 A CA 0.976 53.040 52.037 0.044 0.000 0.707 72 A CB 0.125 19.159 19.000 0.057 0.000 0.862 72 A HN -0.476 7.657 8.150 0.055 0.049 0.461 73 D N -0.714 119.705 120.400 0.032 0.000 2.401 73 D HA 0.124 4.779 4.640 0.025 0.000 0.254 73 D C -0.052 176.260 176.300 0.020 0.000 1.192 73 D CA -1.820 52.195 54.000 0.025 0.000 0.885 73 D CB 0.941 41.755 40.800 0.024 0.000 1.147 73 D HN -0.412 7.979 8.370 0.036 0.000 0.478 74 P HA -0.065 4.417 4.420 0.009 -0.056 0.229 74 P C -0.225 177.080 177.300 0.009 0.000 1.160 74 P CA 1.267 64.373 63.100 0.011 0.000 0.777 74 P CB 0.613 32.319 31.700 0.011 0.000 0.814 75 N N -3.656 115.051 118.700 0.012 0.000 2.353 75 N HA -0.101 4.644 4.740 0.007 0.000 0.185 75 N C -1.595 173.923 175.510 0.014 0.000 1.098 75 N CA 0.271 53.327 53.050 0.011 0.000 0.872 75 N CB 0.704 39.198 38.487 0.011 0.000 0.970 75 N HN -0.039 8.419 8.380 0.014 -0.070 0.467 76 L N -0.676 120.558 121.223 0.017 0.000 2.397 76 L HA 0.052 4.404 4.340 0.020 0.000 0.271 76 L C -1.609 175.274 176.870 0.021 0.000 1.148 76 L CA 0.310 55.162 54.840 0.020 0.000 0.825 76 L CB 1.225 43.299 42.059 0.024 0.000 1.117 76 L HN -0.803 7.243 8.230 0.017 0.194 0.456 77 R N 3.565 124.079 120.500 0.024 0.000 2.540 77 R HA 0.237 4.703 4.340 0.027 -0.110 0.287 77 R C 1.888 178.205 176.300 0.029 0.000 0.980 77 R CA -0.873 55.244 56.100 0.029 0.000 0.966 77 R CB 1.355 31.675 30.300 0.035 0.000 1.106 77 R HN 0.002 8.287 8.270 0.024 0.000 0.480 78 I N 0.108 120.696 120.570 0.030 0.000 2.567 78 I HA -0.351 3.834 4.170 0.025 0.000 0.257 78 I C 1.206 177.339 176.117 0.026 0.000 1.184 78 I CA 3.502 64.818 61.300 0.026 0.000 1.451 78 I CB -0.470 37.544 38.000 0.024 0.000 1.089 78 I HN 0.020 8.251 8.210 0.035 0.000 0.441 79 S N 0.441 116.158 115.700 0.028 0.000 2.440 79 S HA -0.295 4.187 4.470 0.019 0.000 0.238 79 S C 1.593 176.206 174.600 0.022 0.000 1.010 79 S CA 2.925 61.139 58.200 0.023 0.000 0.972 79 S CB -0.500 62.714 63.200 0.022 0.000 0.774 79 S HN 0.033 8.333 8.310 0.034 0.030 0.501 80 S N 0.940 116.655 115.700 0.025 0.000 2.400 80 S HA -0.187 4.298 4.470 0.024 0.000 0.232 80 S C 1.235 175.852 174.600 0.028 0.000 1.025 80 S CA 2.879 61.095 58.200 0.026 0.000 0.993 80 S CB 0.199 63.416 63.200 0.029 0.000 0.808 80 S HN -0.144 8.012 8.310 0.027 0.170 0.478 81 L N -4.558 116.682 121.223 0.029 0.000 2.609 81 L HA 0.150 4.511 4.340 0.035 0.000 0.230 81 L C -0.372 176.514 176.870 0.026 0.000 1.087 81 L CA -0.320 54.539 54.840 0.032 0.000 0.874 81 L CB 0.782 42.865 42.059 0.039 0.000 1.114 81 L HN -0.473 7.648 8.230 0.028 0.126 0.488 82 N N -2.161 116.552 118.700 0.022 0.000 2.590 82 N HA -0.393 4.356 4.740 0.015 0.000 0.273 82 N C -1.926 173.594 175.510 0.016 0.000 1.210 82 N CA 0.598 53.658 53.050 0.017 0.000 0.676 82 N CB -0.483 38.014 38.487 0.017 0.000 0.881 82 N HN -0.241 8.032 8.380 0.022 0.120 0.550 83 L N -0.730 120.501 121.223 0.013 0.000 2.257 83 L HA 0.147 4.492 4.340 0.009 0.000 0.290 83 L C -0.645 176.231 176.870 0.010 0.000 1.044 83 L CA -1.637 53.208 54.840 0.008 0.000 0.810 83 L CB -1.216 40.844 42.059 0.001 0.000 1.193 83 L HN -0.259 7.980 8.230 0.014 0.000 0.425 84 A N 2.655 125.486 122.820 0.019 0.000 2.309 84 A HA 0.433 4.773 4.320 0.033 0.000 0.317 84 A C -1.154 176.473 177.584 0.071 0.000 1.134 84 A CA -2.245 49.816 52.037 0.039 0.000 0.866 84 A CB 2.962 21.985 19.000 0.038 0.000 1.329 84 A HN 0.658 8.819 8.150 0.018 0.000 0.477 85 H N 1.798 120.860 119.070 -0.013 0.000 3.681 85 H HA -0.273 4.477 4.556 -0.014 -0.203 0.242 85 H C 0.742 176.060 175.328 -0.016 0.000 1.428 85 H CA 0.729 56.768 56.048 -0.014 0.000 1.560 85 H CB -1.631 28.123 29.762 -0.013 0.000 1.762 85 H HN 0.386 8.771 8.280 0.176 0.000 0.592 86 G N 4.786 113.684 108.800 0.162 0.000 3.511 86 G HA2 -0.208 3.826 3.960 0.123 0.000 0.218 86 G HA3 -0.208 3.803 3.960 0.085 0.000 0.218 86 G C -0.645 174.272 174.900 0.029 0.000 1.001 86 G CA -0.105 45.056 45.100 0.102 0.000 0.877 86 G HN 0.177 8.502 8.290 0.071 0.007 0.450 87 S N 2.681 118.392 115.700 0.017 0.000 2.540 87 S HA -0.251 4.218 4.470 -0.001 0.000 0.272 87 S C -1.164 173.410 174.600 -0.043 0.000 1.357 87 S CA 1.846 60.042 58.200 -0.008 0.000 1.011 87 S CB 0.595 63.792 63.200 -0.005 0.000 0.852 87 S HN -0.071 8.149 8.310 0.032 0.109 0.535 88 M N 1.003 120.563 119.600 -0.066 0.000 2.598 88 M HA 0.766 5.326 4.480 -0.152 -0.171 0.317 88 M C -1.477 174.708 176.300 -0.193 0.000 1.179 88 M CA -0.857 54.352 55.300 -0.151 0.000 0.936 88 M CB 3.321 35.815 32.600 -0.176 0.000 1.713 88 M HN -0.039 8.226 8.290 -0.042 0.000 0.460 89 V N 0.069 119.792 119.914 -0.319 0.000 3.188 89 V HA 0.271 4.297 4.120 -0.157 0.000 0.305 89 V C -2.194 173.622 176.094 -0.465 0.000 1.232 89 V CA -1.248 60.894 62.300 -0.263 0.000 1.043 89 V CB 4.676 36.436 31.823 -0.104 0.000 1.068 89 V HN 0.603 8.575 8.190 -0.362 0.000 0.439 90 Y N 0.187 120.460 120.300 -0.045 0.000 2.338 90 Y HA 0.336 5.123 4.550 -0.041 -0.262 0.333 90 Y C -1.584 174.267 175.900 -0.081 0.000 0.968 90 Y CA -0.982 57.081 58.100 -0.063 0.000 1.123 90 Y CB 2.375 40.780 38.460 -0.093 0.000 1.165 90 Y HN 0.009 8.364 8.280 0.124 0.000 0.452 91 L N 1.937 123.203 121.223 0.071 0.000 2.375 91 L HA 0.499 4.973 4.340 -0.007 -0.138 0.268 91 L C -1.492 175.382 176.870 0.007 0.000 1.058 91 L CA -2.033 52.825 54.840 0.031 0.000 0.803 91 L CB 3.636 45.726 42.059 0.051 0.000 1.212 91 L HN 0.562 8.716 8.230 0.076 0.122 0.451 92 A N 3.280 126.053 122.820 -0.077 0.000 2.480 92 A HA 0.352 4.526 4.320 -0.243 0.000 0.289 92 A C -2.643 174.733 177.584 -0.346 0.000 1.044 92 A CA 0.261 52.125 52.037 -0.288 0.000 0.761 92 A CB 1.900 20.621 19.000 -0.465 0.000 1.289 92 A HN -0.552 7.554 8.150 -0.073 0.000 0.401 93 Y N -1.064 119.060 120.300 -0.292 0.000 2.576 93 Y HA 0.551 5.141 4.550 -0.321 -0.233 0.346 93 Y C -1.998 173.827 175.900 -0.126 0.000 1.018 93 Y CA -2.839 55.117 58.100 -0.240 0.000 1.050 93 Y CB 2.975 41.343 38.460 -0.153 0.000 1.280 93 Y HN -0.458 7.317 8.280 -0.841 0.000 0.474 94 E N 2.147 122.374 120.200 0.046 0.000 2.242 94 E HA 0.117 4.491 4.350 0.040 0.000 0.275 94 E C -0.357 176.334 176.600 0.151 0.000 1.002 94 E CA -0.901 55.547 56.400 0.080 0.000 0.841 94 E CB 1.320 31.082 29.700 0.103 0.000 1.109 94 E HN -0.054 8.340 8.360 0.057 0.000 0.394 95 G N 5.736 114.606 108.800 0.117 0.000 2.557 95 G HA2 -0.386 3.629 3.960 0.092 0.000 0.292 95 G HA3 -0.386 3.643 3.960 0.116 0.000 0.292 95 G C -0.950 174.064 174.900 0.190 0.000 1.162 95 G CA 0.778 45.953 45.100 0.124 0.000 0.964 95 G HN 0.401 8.740 8.290 0.082 0.000 0.541 96 E N 1.271 121.576 120.200 0.175 0.000 2.446 96 E HA 0.281 4.819 4.350 0.315 0.000 0.269 96 E C -0.956 175.662 176.600 0.029 0.000 0.977 96 E CA -1.468 55.029 56.400 0.162 0.000 0.854 96 E CB 2.070 31.826 29.700 0.094 0.000 1.545 96 E HN 0.102 8.538 8.360 0.126 0.000 0.448 97 R N -0.688 119.769 120.500 -0.073 0.000 2.650 97 R HA 0.050 4.263 4.340 -0.210 0.000 0.232 97 R C -0.120 176.138 176.300 -0.071 0.000 1.247 97 R CA -0.274 55.734 56.100 -0.152 0.000 1.061 97 R CB 0.707 30.886 30.300 -0.203 0.000 1.279 97 R HN 0.195 8.438 8.270 -0.045 0.000 0.549 98 T N -2.965 111.544 114.554 -0.076 0.000 2.718 98 T HA 0.172 4.509 4.350 -0.022 0.000 0.267 98 T C -1.011 173.666 174.700 -0.038 0.000 0.957 98 T CA -1.747 60.329 62.100 -0.040 0.000 1.025 98 T CB 1.888 70.736 68.868 -0.033 0.000 1.355 98 T HN 0.038 8.215 8.240 -0.104 0.000 0.572 99 I N 1.493 122.049 120.570 -0.025 0.000 2.359 99 I HA 0.132 4.287 4.170 -0.025 0.000 0.294 99 I C 0.078 176.180 176.117 -0.025 0.000 0.987 99 I CA -1.027 60.259 61.300 -0.022 0.000 1.225 99 I CB 1.399 39.391 38.000 -0.013 0.000 1.366 99 I HN -0.091 8.109 8.210 -0.018 0.000 0.466 100 R N 7.288 127.772 120.500 -0.027 0.000 2.580 100 R HA 0.106 4.428 4.340 -0.030 0.000 0.267 100 R C -0.716 175.572 176.300 -0.019 0.000 1.125 100 R CA -0.504 55.580 56.100 -0.027 0.000 1.188 100 R CB 0.817 31.099 30.300 -0.030 0.000 1.155 100 R HN 0.286 8.540 8.270 -0.027 0.000 0.586 101 G N -0.106 108.683 108.800 -0.019 0.000 2.380 101 G HA2 -0.120 3.832 3.960 -0.014 0.000 0.305 101 G HA3 -0.120 3.832 3.960 -0.013 0.000 0.305 101 G C -1.834 173.057 174.900 -0.014 0.000 1.672 101 G CA -0.129 44.962 45.100 -0.015 0.000 0.904 101 G HN -0.071 8.206 8.290 -0.021 0.000 0.686 102 S N 0.146 115.839 115.700 -0.013 0.000 2.560 102 S HA 0.570 5.033 4.470 -0.012 0.000 0.283 102 S C -1.004 173.590 174.600 -0.010 0.000 1.141 102 S CA -0.138 58.054 58.200 -0.012 0.000 0.902 102 S CB 1.682 64.874 63.200 -0.014 0.000 1.104 102 S HN 0.713 9.016 8.310 -0.011 0.000 0.454 103 G N 4.022 112.816 108.800 -0.009 0.000 2.954 103 G HA2 0.176 4.131 3.960 -0.007 0.000 0.290 103 G HA3 0.176 4.132 3.960 -0.007 0.000 0.290 103 G C -2.618 172.277 174.900 -0.007 0.000 1.574 103 G CA -0.264 44.831 45.100 -0.008 0.000 1.088 103 G HN -0.040 8.245 8.290 -0.009 0.000 0.557 104 P HA 0.133 4.549 4.420 -0.007 0.000 0.276 104 P C -1.160 176.136 177.300 -0.006 0.000 1.253 104 P CA -0.419 62.676 63.100 -0.007 0.000 0.766 104 P CB 0.793 32.489 31.700 -0.007 0.000 0.845 105 S N 1.405 117.102 115.700 -0.005 0.000 2.571 105 S HA 0.152 4.619 4.470 -0.004 0.000 0.284 105 S C -0.377 174.220 174.600 -0.004 0.000 1.128 105 S CA -0.238 57.959 58.200 -0.004 0.000 0.970 105 S CB 1.359 64.556 63.200 -0.004 0.000 1.039 105 S HN 0.111 8.417 8.310 -0.006 0.000 0.485 106 S N 5.181 120.878 115.700 -0.004 0.000 2.411 106 S HA 0.204 4.672 4.470 -0.004 0.000 0.294 106 S C 0.204 174.802 174.600 -0.003 0.000 1.115 106 S CA 0.092 58.290 58.200 -0.003 0.000 1.071 106 S CB 0.361 63.559 63.200 -0.003 0.000 0.967 106 S HN 0.423 8.731 8.310 -0.004 0.000 0.488 107 G N 0.000 108.798 108.800 -0.003 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 107 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 107 G HN 0.000 8.288 8.290 -0.003 0.000 0.925