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 1whr_1_A DATA FIRST_RESID 126 DATA SEQUENCE GSSGSSGTDS TGIDLHEFLV NTLKKNPRDR MMLLKLEQEI LEFINDNNNQ DATA SEQUENCE FKKFPQMTSY HRMLLHRVAA YFGMDHNVDQ TGKAVIINKT SNTRIPEQRF DATA SEQUENCE SEHIKDEKNT EFQQRFILSG PSSG 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 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 126 G C 0.000 174.900 174.900 0.000 0.000 0.946 126 G CA 0.000 45.101 45.100 0.001 0.000 0.502 127 S N -0.001 115.699 115.700 -0.000 0.000 2.560 127 S HA 0.541 5.011 4.470 -0.001 0.000 0.283 127 S C -2.143 172.456 174.600 -0.001 0.000 1.141 127 S CA -0.313 57.886 58.200 -0.001 0.000 0.902 127 S CB 1.170 64.369 63.200 -0.002 0.000 1.104 127 S HN 0.545 8.855 8.310 -0.000 0.000 0.454 128 S N 4.021 119.720 115.700 -0.002 0.000 2.543 128 S HA 0.126 4.595 4.470 -0.002 0.000 0.274 128 S C -1.276 173.323 174.600 -0.003 0.000 1.149 128 S CA 0.224 58.423 58.200 -0.002 0.000 0.866 128 S CB 1.068 64.267 63.200 -0.001 0.000 1.111 128 S HN 0.257 8.566 8.310 -0.002 0.000 0.457 129 G N 1.561 110.359 108.800 -0.003 0.000 2.895 129 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.686 129 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.686 129 G C -1.413 173.483 174.900 -0.005 0.000 1.108 129 G CA -0.679 44.419 45.100 -0.004 0.000 0.761 129 G HN -0.078 8.210 8.290 -0.003 0.000 0.611 130 S N -1.016 114.681 115.700 -0.006 0.000 2.643 130 S HA 0.187 4.651 4.470 -0.009 0.000 0.270 130 S C -1.235 173.361 174.600 -0.008 0.000 1.166 130 S CA -0.665 57.530 58.200 -0.008 0.000 0.815 130 S CB 1.294 64.490 63.200 -0.008 0.000 1.139 130 S HN -0.082 8.225 8.310 -0.005 0.000 0.472 131 S N 1.626 117.320 115.700 -0.009 0.000 2.414 131 S HA 0.190 4.655 4.470 -0.008 0.000 0.290 131 S C -0.241 174.355 174.600 -0.008 0.000 1.160 131 S CA -0.045 58.149 58.200 -0.009 0.000 1.069 131 S CB 0.135 63.329 63.200 -0.011 0.000 1.012 131 S HN 0.182 8.485 8.310 -0.011 0.000 0.510 132 G N 5.457 114.253 108.800 -0.007 0.000 3.645 132 G HA2 -0.034 3.922 3.960 -0.007 0.000 0.122 132 G HA3 -0.034 3.923 3.960 -0.006 0.000 0.122 132 G C 0.168 175.065 174.900 -0.005 0.000 1.252 132 G CA 0.999 46.095 45.100 -0.006 0.000 1.225 132 G HN 0.130 8.417 8.290 -0.006 0.000 0.541 133 T N 2.132 116.683 114.554 -0.004 0.000 2.946 133 T HA -0.146 4.202 4.350 -0.003 0.000 0.271 133 T C -0.755 173.943 174.700 -0.003 0.000 1.104 133 T CA 2.067 64.165 62.100 -0.003 0.000 1.114 133 T CB 0.052 68.919 68.868 -0.002 0.000 0.867 133 T HN 0.159 8.396 8.240 -0.004 0.000 0.513 134 D N 0.424 120.822 120.400 -0.003 0.000 2.473 134 D HA 0.288 4.927 4.640 -0.002 0.000 0.253 134 D C -0.894 175.404 176.300 -0.004 0.000 1.233 134 D CA 0.273 54.272 54.000 -0.002 0.000 0.908 134 D CB 2.266 43.065 40.800 -0.001 0.000 1.170 134 D HN -0.003 8.307 8.370 -0.004 0.058 0.558 135 S N 1.960 117.657 115.700 -0.004 0.000 2.979 135 S HA 0.022 4.488 4.470 -0.006 0.000 0.243 135 S C -0.068 174.529 174.600 -0.005 0.000 1.036 135 S CA 0.731 58.927 58.200 -0.006 0.000 0.846 135 S CB 1.141 64.336 63.200 -0.009 0.000 0.806 135 S HN 0.297 8.605 8.310 -0.004 0.000 0.568 136 T N 0.051 114.603 114.554 -0.004 0.000 2.784 136 T HA 0.041 4.390 4.350 -0.002 0.000 0.291 136 T C -0.344 174.359 174.700 0.006 0.000 0.942 136 T CA 0.904 63.004 62.100 -0.000 0.000 1.161 136 T CB -0.476 68.392 68.868 -0.000 0.000 0.885 136 T HN -0.295 7.943 8.240 -0.004 0.000 0.534 137 G N 4.141 112.947 108.800 0.010 0.000 3.551 137 G HA2 0.162 4.131 3.960 0.015 0.000 0.174 137 G HA3 0.162 4.129 3.960 0.012 0.000 0.174 137 G C -1.530 173.386 174.900 0.026 0.000 1.280 137 G CA -0.128 44.982 45.100 0.015 0.000 1.236 137 G HN 0.019 8.315 8.290 0.010 0.000 0.731 138 I N 3.217 123.804 120.570 0.028 0.000 2.671 138 I HA -0.244 3.957 4.170 0.051 0.000 0.285 138 I C -0.105 176.051 176.117 0.065 0.000 1.148 138 I CA 0.384 61.711 61.300 0.044 0.000 1.386 138 I CB -0.208 37.811 38.000 0.032 0.000 1.406 138 I HN -0.054 8.168 8.210 0.019 0.000 0.540 139 D N 9.145 129.597 120.400 0.087 0.000 2.398 139 D HA -0.016 4.683 4.640 0.100 0.000 0.250 139 D C 0.856 177.271 176.300 0.193 0.000 1.287 139 D CA 0.440 54.513 54.000 0.122 0.000 0.992 139 D CB -0.921 39.952 40.800 0.122 0.000 1.071 139 D HN 0.395 8.813 8.370 0.079 0.000 0.514 140 L N 3.229 124.576 121.223 0.207 0.000 2.026 140 L HA -0.577 3.896 4.340 0.221 0.000 0.231 140 L C 1.211 178.336 176.870 0.425 0.000 1.095 140 L CA 3.966 58.990 54.840 0.308 0.000 0.810 140 L CB -0.641 41.658 42.059 0.400 0.000 0.909 140 L HN -0.395 7.922 8.230 0.144 0.000 0.444 141 H N -1.757 117.563 119.070 0.416 0.000 2.272 141 H HA -0.526 4.166 4.556 0.227 0.000 0.289 141 H C 1.926 177.347 175.328 0.155 0.000 1.100 141 H CA 2.859 59.091 56.048 0.307 0.000 1.209 141 H CB -0.241 29.713 29.762 0.321 0.000 1.348 141 H HN -0.178 8.500 8.280 0.662 0.000 0.481 142 E N -1.512 118.779 120.200 0.152 0.000 2.108 142 E HA -0.461 3.832 4.350 -0.095 0.000 0.203 142 E C 2.184 178.800 176.600 0.026 0.000 1.022 142 E CA 3.015 59.429 56.400 0.023 0.000 0.823 142 E CB -0.434 29.310 29.700 0.074 0.000 0.744 142 E HN -0.275 8.232 8.360 0.246 0.000 0.456 143 F N -0.310 119.635 119.950 -0.009 0.000 2.051 143 F HA -0.359 4.149 4.527 -0.032 0.000 0.296 143 F C 1.534 177.288 175.800 -0.076 0.000 1.122 143 F CA 3.313 61.297 58.000 -0.027 0.000 1.201 143 F CB 0.089 39.093 39.000 0.007 0.000 0.978 143 F HN -0.379 8.022 8.300 0.312 0.086 0.472 144 L N -1.760 119.532 121.223 0.116 0.000 1.956 144 L HA -0.577 3.694 4.340 -0.115 0.000 0.216 144 L C 1.965 178.660 176.870 -0.292 0.000 1.073 144 L CA 3.495 58.272 54.840 -0.104 0.000 0.762 144 L CB -0.607 41.403 42.059 -0.081 0.000 0.889 144 L HN -0.484 7.936 8.230 0.315 0.000 0.433 145 V N -2.144 117.595 119.914 -0.292 0.000 2.278 145 V HA -0.668 3.210 4.120 -0.404 0.000 0.251 145 V C 1.704 177.603 176.094 -0.324 0.000 1.062 145 V CA 5.097 67.172 62.300 -0.375 0.000 1.038 145 V CB -0.400 31.139 31.823 -0.474 0.000 0.646 145 V HN 0.155 8.200 8.190 -0.243 0.000 0.447 146 N N -2.084 116.439 118.700 -0.295 0.000 2.094 146 N HA -0.366 4.241 4.740 -0.221 0.000 0.191 146 N C 2.143 177.470 175.510 -0.305 0.000 1.023 146 N CA 3.690 56.577 53.050 -0.272 0.000 0.857 146 N CB 0.066 38.399 38.487 -0.257 0.000 1.013 146 N HN -0.212 8.005 8.380 -0.273 -0.001 0.426 147 T N 2.520 116.827 114.554 -0.412 0.000 2.788 147 T HA -0.302 3.853 4.350 -0.326 0.000 0.268 147 T C 1.988 176.534 174.700 -0.256 0.000 1.044 147 T CA 5.371 67.251 62.100 -0.367 0.000 1.139 147 T CB -0.096 68.503 68.868 -0.449 0.000 0.867 147 T HN -0.031 7.822 8.240 -0.495 0.090 0.454 148 L N 0.610 121.668 121.223 -0.275 0.000 2.083 148 L HA -0.381 3.836 4.340 -0.206 0.000 0.209 148 L C 1.902 178.666 176.870 -0.177 0.000 1.083 148 L CA 3.398 58.100 54.840 -0.230 0.000 0.752 148 L CB -0.486 41.410 42.059 -0.273 0.000 0.899 148 L HN -0.000 7.936 8.230 -0.319 0.103 0.433 149 K N -1.398 118.891 120.400 -0.185 0.000 2.005 149 K HA -0.227 4.020 4.320 -0.122 0.000 0.206 149 K C 2.213 178.743 176.600 -0.117 0.000 1.044 149 K CA 2.779 58.981 56.287 -0.141 0.000 0.942 149 K CB -0.116 32.298 32.500 -0.143 0.000 0.727 149 K HN -0.480 7.628 8.250 -0.220 0.010 0.439 150 K N -2.531 117.791 120.400 -0.130 0.000 2.009 150 K HA -0.241 4.026 4.320 -0.088 0.000 0.210 150 K C 0.951 177.495 176.600 -0.093 0.000 1.049 150 K CA 2.479 58.702 56.287 -0.106 0.000 0.929 150 K CB 0.425 32.855 32.500 -0.117 0.000 0.714 150 K HN -0.028 8.128 8.250 -0.157 0.000 0.440 151 N N -1.923 116.712 118.700 -0.108 0.000 2.955 151 N HA 0.488 5.186 4.740 -0.070 0.000 0.242 151 N C -1.791 173.667 175.510 -0.086 0.000 1.123 151 N CA -2.450 50.549 53.050 -0.085 0.000 0.949 151 N CB 0.079 38.521 38.487 -0.074 0.000 1.214 151 N HN -0.202 7.980 8.380 -0.138 0.116 0.504 152 P HA 0.048 4.571 4.420 -0.074 -0.147 0.230 152 P C 0.412 177.683 177.300 -0.048 0.000 1.158 152 P CA 1.381 64.444 63.100 -0.062 0.000 0.769 152 P CB 0.404 32.074 31.700 -0.050 0.000 0.807 153 R N -3.801 116.672 120.500 -0.045 0.000 2.156 153 R HA -0.086 4.239 4.340 -0.026 0.000 0.207 153 R C 1.631 177.910 176.300 -0.035 0.000 1.040 153 R CA 2.335 58.416 56.100 -0.033 0.000 1.013 153 R CB -0.205 30.078 30.300 -0.029 0.000 0.931 153 R HN 0.013 8.185 8.270 -0.049 0.068 0.465 154 D N -0.363 120.011 120.400 -0.043 0.000 2.117 154 D HA -0.242 4.380 4.640 -0.031 0.000 0.197 154 D C 1.490 177.754 176.300 -0.059 0.000 0.987 154 D CA 3.275 57.251 54.000 -0.040 0.000 0.829 154 D CB -0.007 40.779 40.800 -0.023 0.000 0.961 154 D HN -0.555 7.786 8.370 -0.048 0.000 0.460 155 R N -1.504 118.949 120.500 -0.079 0.000 2.190 155 R HA -0.513 3.741 4.340 -0.145 0.000 0.255 155 R C 1.965 178.241 176.300 -0.041 0.000 1.143 155 R CA 2.826 58.872 56.100 -0.090 0.000 0.965 155 R CB -0.962 29.291 30.300 -0.078 0.000 0.889 155 R HN -0.669 7.552 8.270 -0.082 0.000 0.448 156 M N -0.810 118.775 119.600 -0.024 0.000 2.113 156 M HA -0.443 4.042 4.480 0.010 0.000 0.255 156 M C 2.384 178.680 176.300 -0.007 0.000 1.073 156 M CA 2.991 58.288 55.300 -0.005 0.000 1.091 156 M CB -0.826 31.771 32.600 -0.005 0.000 1.309 156 M HN -0.642 7.623 8.290 -0.029 0.007 0.407 157 M N -1.073 118.506 119.600 -0.035 0.000 2.091 157 M HA -0.411 4.038 4.480 -0.051 0.000 0.259 157 M C 1.779 178.063 176.300 -0.027 0.000 1.076 157 M CA 4.038 59.303 55.300 -0.057 0.000 1.111 157 M CB -0.182 32.346 32.600 -0.120 0.000 1.291 157 M HN -0.259 8.005 8.290 -0.043 0.000 0.417 158 L N -1.924 119.281 121.223 -0.030 0.000 2.085 158 L HA -0.524 3.837 4.340 0.036 0.000 0.218 158 L C 2.421 179.401 176.870 0.183 0.000 1.080 158 L CA 2.811 57.668 54.840 0.028 0.000 0.776 158 L CB -0.791 41.196 42.059 -0.122 0.000 0.891 158 L HN -0.658 7.536 8.230 -0.060 0.000 0.437 159 L N -2.215 119.101 121.223 0.155 0.000 1.976 159 L HA -0.419 4.148 4.340 0.379 0.000 0.209 159 L C 2.562 179.500 176.870 0.113 0.000 1.071 159 L CA 2.850 57.813 54.840 0.205 0.000 0.746 159 L CB -0.608 41.525 42.059 0.123 0.000 0.890 159 L HN 0.344 8.604 8.230 0.070 0.012 0.432 160 K N -0.708 119.725 120.400 0.056 0.000 2.015 160 K HA -0.384 3.948 4.320 0.020 0.000 0.216 160 K C 2.541 179.162 176.600 0.034 0.000 1.052 160 K CA 3.077 59.382 56.287 0.030 0.000 0.937 160 K CB -0.302 32.208 32.500 0.017 0.000 0.719 160 K HN -0.693 7.583 8.250 0.044 0.000 0.446 161 L N -2.008 119.228 121.223 0.022 0.000 2.021 161 L HA -0.476 3.867 4.340 0.005 0.000 0.215 161 L C 1.866 178.765 176.870 0.048 0.000 1.074 161 L CA 3.242 58.089 54.840 0.012 0.000 0.760 161 L CB -0.362 41.670 42.059 -0.045 0.000 0.889 161 L HN -0.303 7.932 8.230 0.007 0.000 0.433 162 E N -1.420 118.836 120.200 0.093 0.000 2.097 162 E HA -0.507 3.846 4.350 0.004 0.000 0.196 162 E C 2.568 179.152 176.600 -0.027 0.000 1.000 162 E CA 3.338 59.767 56.400 0.049 0.000 0.804 162 E CB -0.282 29.474 29.700 0.093 0.000 0.740 162 E HN -0.446 7.928 8.360 0.145 0.073 0.454 163 Q N -1.420 118.379 119.800 -0.001 0.000 1.993 163 Q HA -0.316 4.001 4.340 -0.038 0.000 0.202 163 Q C 2.669 178.668 176.000 -0.001 0.000 0.984 163 Q CA 2.961 58.752 55.803 -0.020 0.000 0.837 163 Q CB -0.461 28.258 28.738 -0.032 0.000 0.902 163 Q HN -0.424 7.759 8.270 0.025 0.101 0.423 164 E N -0.531 119.690 120.200 0.034 0.000 2.058 164 E HA -0.253 4.296 4.350 0.065 -0.160 0.194 164 E C 2.933 179.584 176.600 0.085 0.000 0.997 164 E CA 2.782 59.224 56.400 0.070 0.000 0.801 164 E CB -0.250 29.516 29.700 0.111 0.000 0.746 164 E HN -0.639 7.744 8.360 0.037 0.000 0.450 165 I N -0.447 120.157 120.570 0.056 0.000 2.264 165 I HA -0.528 3.749 4.170 0.178 0.000 0.248 165 I C 1.891 177.979 176.117 -0.047 0.000 1.111 165 I CA 4.133 65.451 61.300 0.030 0.000 1.382 165 I CB -0.304 37.606 38.000 -0.150 0.000 1.060 165 I HN 0.345 8.580 8.210 0.042 0.000 0.418 166 L N -1.176 119.984 121.223 -0.106 0.000 1.988 166 L HA -0.490 3.750 4.340 -0.166 0.000 0.207 166 L C 1.790 178.635 176.870 -0.042 0.000 1.071 166 L CA 3.523 58.300 54.840 -0.105 0.000 0.744 166 L CB -0.429 41.584 42.059 -0.077 0.000 0.893 166 L HN -0.365 7.693 8.230 -0.093 0.117 0.433 167 E N -0.697 119.506 120.200 0.004 0.000 2.160 167 E HA -0.439 3.911 4.350 -0.001 0.000 0.195 167 E C 2.532 179.167 176.600 0.059 0.000 0.991 167 E CA 2.758 59.173 56.400 0.025 0.000 0.810 167 E CB -0.503 29.223 29.700 0.044 0.000 0.742 167 E HN -0.346 8.017 8.360 0.006 0.000 0.466 168 F N 1.162 121.071 119.950 -0.068 0.000 2.053 168 F HA -0.205 4.284 4.527 -0.063 0.000 0.292 168 F C 1.220 176.970 175.800 -0.084 0.000 1.125 168 F CA 2.129 60.083 58.000 -0.076 0.000 1.193 168 F CB 0.320 39.264 39.000 -0.093 0.000 0.996 168 F HN -0.406 7.892 8.300 0.187 0.114 0.470 169 I N -1.296 118.973 120.570 -0.501 0.000 2.113 169 I HA -0.647 2.976 4.170 -0.912 0.000 0.242 169 I C 1.760 177.647 176.117 -0.383 0.000 1.057 169 I CA 3.840 64.798 61.300 -0.570 0.000 1.314 169 I CB -0.405 37.423 38.000 -0.286 0.000 1.022 169 I HN -0.225 7.901 8.210 -0.141 0.000 0.408 170 N N -2.366 116.203 118.700 -0.219 0.000 2.120 170 N HA -0.262 4.397 4.740 -0.134 0.000 0.188 170 N C -0.210 175.215 175.510 -0.141 0.000 1.024 170 N CA 1.780 54.745 53.050 -0.143 0.000 0.852 170 N CB 0.375 38.813 38.487 -0.082 0.000 1.003 170 N HN -0.713 7.564 8.380 -0.174 -0.002 0.424 171 D N -2.183 118.135 120.400 -0.138 0.000 2.402 171 D HA -0.175 4.433 4.640 -0.053 0.000 0.268 171 D C -0.157 176.066 176.300 -0.128 0.000 1.294 171 D CA 0.877 54.825 54.000 -0.087 0.000 0.945 171 D CB 0.132 40.929 40.800 -0.005 0.000 1.112 171 D HN -0.737 7.463 8.370 -0.136 0.088 0.517 172 N N 4.315 122.963 118.700 -0.087 0.000 2.207 172 N HA -0.263 4.404 4.740 -0.121 0.000 0.182 172 N C 0.970 176.456 175.510 -0.040 0.000 1.020 172 N CA 2.089 55.090 53.050 -0.081 0.000 0.858 172 N CB 0.537 38.989 38.487 -0.058 0.000 0.991 172 N HN -0.055 8.286 8.380 -0.064 0.000 0.427 173 N N -0.124 118.568 118.700 -0.014 0.000 2.096 173 N HA -0.265 4.481 4.740 0.009 0.000 0.195 173 N C -0.159 175.373 175.510 0.037 0.000 1.017 173 N CA 2.129 55.186 53.050 0.012 0.000 0.870 173 N CB 0.327 38.824 38.487 0.017 0.000 1.024 173 N HN -0.265 8.151 8.380 -0.018 -0.047 0.434 174 N N -0.169 118.564 118.700 0.056 0.000 2.455 174 N HA 0.048 4.864 4.740 0.127 0.000 0.280 174 N C -1.192 174.396 175.510 0.130 0.000 1.055 174 N CA 0.685 53.816 53.050 0.135 0.000 0.961 174 N CB 0.956 39.588 38.487 0.241 0.000 1.121 174 N HN -0.629 8.003 8.380 0.035 -0.231 0.476 175 Q N 0.758 120.667 119.800 0.182 0.000 2.387 175 Q HA -0.026 4.318 4.340 0.006 0.000 0.208 175 Q C -1.158 174.944 176.000 0.170 0.000 0.935 175 Q CA 1.753 57.641 55.803 0.142 0.000 0.891 175 Q CB 1.879 30.747 28.738 0.217 0.000 1.007 175 Q HN 0.315 8.706 8.270 0.201 0.000 0.548 176 F N -4.888 115.175 119.950 0.188 0.000 2.556 176 F HA 0.442 5.204 4.527 0.229 -0.098 0.327 176 F C -0.526 175.233 175.800 -0.068 0.000 1.059 176 F CA -1.064 57.011 58.000 0.125 0.000 0.953 176 F CB 3.670 42.690 39.000 0.032 0.000 1.227 176 F HN -0.748 7.808 8.300 0.426 0.000 0.478 177 K N 2.106 122.398 120.400 -0.181 0.000 2.541 177 K HA 0.351 4.419 4.320 -0.420 0.000 0.250 177 K C -2.037 174.261 176.600 -0.503 0.000 0.950 177 K CA -0.811 55.115 56.287 -0.602 0.000 0.805 177 K CB 3.265 34.858 32.500 -1.511 0.000 1.166 177 K HN 0.633 8.846 8.250 -0.061 0.000 0.430 178 K N 5.145 125.318 120.400 -0.378 0.000 2.130 178 K HA 0.190 4.389 4.320 -0.202 0.000 0.268 178 K C -1.047 175.350 176.600 -0.337 0.000 0.983 178 K CA -0.528 55.602 56.287 -0.261 0.000 0.893 178 K CB 1.295 33.735 32.500 -0.099 0.000 1.066 178 K HN 0.269 8.332 8.250 -0.311 0.000 0.450 179 F N 3.361 123.285 119.950 -0.044 0.000 2.492 179 F HA 0.423 4.915 4.527 -0.057 0.000 0.327 179 F C -1.418 174.369 175.800 -0.021 0.000 1.079 179 F CA -3.049 54.923 58.000 -0.046 0.000 0.967 179 F CB 0.893 39.858 39.000 -0.058 0.000 1.169 179 F HN 0.184 8.504 8.300 0.033 0.000 0.472 180 P HA -0.054 4.422 4.420 0.093 0.000 0.272 180 P C -1.101 176.255 177.300 0.094 0.000 1.223 180 P CA -0.748 62.425 63.100 0.122 0.000 0.784 180 P CB 0.466 32.227 31.700 0.102 0.000 0.923 181 Q N 0.435 120.273 119.800 0.065 0.000 2.436 181 Q HA -0.267 4.102 4.340 0.048 0.000 0.326 181 Q C 0.431 176.455 176.000 0.039 0.000 1.079 181 Q CA 1.590 57.420 55.803 0.046 0.000 1.049 181 Q CB -0.334 28.422 28.738 0.031 0.000 1.047 181 Q HN 0.152 8.456 8.270 0.058 0.000 0.386 182 M N 4.916 124.531 119.600 0.026 0.000 2.724 182 M HA 0.242 4.752 4.480 0.051 0.000 0.310 182 M C -0.005 176.266 176.300 -0.047 0.000 1.217 182 M CA -0.850 54.462 55.300 0.020 0.000 0.894 182 M CB 3.563 36.182 32.600 0.031 0.000 1.719 182 M HN 0.328 8.634 8.290 0.027 0.000 0.479 183 T N -0.804 113.645 114.554 -0.174 0.000 2.770 183 T HA 0.165 4.445 4.350 -0.116 0.000 0.281 183 T C 0.868 175.532 174.700 -0.059 0.000 0.981 183 T CA -1.530 60.457 62.100 -0.189 0.000 0.955 183 T CB 0.952 69.582 68.868 -0.396 0.000 1.060 183 T HN 0.305 8.367 8.240 -0.296 0.000 0.531 184 S N 0.423 116.116 115.700 -0.012 0.000 2.359 184 S HA -0.280 4.216 4.470 0.044 0.000 0.224 184 S C 2.017 176.682 174.600 0.108 0.000 1.035 184 S CA 3.232 61.464 58.200 0.053 0.000 1.018 184 S CB -0.484 62.755 63.200 0.065 0.000 0.876 184 S HN 0.365 8.654 8.310 -0.034 0.000 0.448 185 Y N 0.410 120.715 120.300 0.009 0.000 2.092 185 Y HA -0.346 4.250 4.550 0.077 0.000 0.282 185 Y C 1.895 177.879 175.900 0.140 0.000 1.126 185 Y CA 3.125 61.275 58.100 0.082 0.000 1.111 185 Y CB -0.059 38.467 38.460 0.109 0.000 0.987 185 Y HN -0.132 8.271 8.280 0.204 0.000 0.489 186 H N -1.229 117.908 119.070 0.113 0.000 2.260 186 H HA -0.543 4.011 4.556 -0.003 0.000 0.288 186 H C 2.486 177.728 175.328 -0.143 0.000 1.094 186 H CA 3.007 59.043 56.048 -0.020 0.000 1.197 186 H CB -0.166 29.579 29.762 -0.027 0.000 1.346 186 H HN -0.747 7.800 8.280 0.445 0.000 0.486 187 R N -2.822 117.680 120.500 0.004 0.000 2.159 187 R HA -0.426 3.723 4.340 -0.318 0.000 0.252 187 R C 2.435 178.595 176.300 -0.234 0.000 1.144 187 R CA 3.508 59.497 56.100 -0.184 0.000 0.961 187 R CB -0.383 29.884 30.300 -0.055 0.000 0.877 187 R HN -0.225 8.087 8.270 0.071 0.000 0.444 188 M N -0.202 119.358 119.600 -0.067 0.000 2.065 188 M HA -0.335 4.218 4.480 0.122 0.000 0.259 188 M C 1.891 178.120 176.300 -0.118 0.000 1.069 188 M CA 2.720 57.989 55.300 -0.051 0.000 1.110 188 M CB -0.615 31.888 32.600 -0.162 0.000 1.328 188 M HN -0.467 7.719 8.290 -0.043 0.079 0.405 189 L N -1.948 119.168 121.223 -0.179 0.000 1.997 189 L HA -0.491 3.811 4.340 -0.063 0.000 0.216 189 L C 2.299 179.121 176.870 -0.080 0.000 1.074 189 L CA 2.849 57.622 54.840 -0.112 0.000 0.763 189 L CB -0.853 41.142 42.059 -0.106 0.000 0.890 189 L HN -0.329 7.766 8.230 -0.225 0.000 0.434 190 L N -1.472 119.650 121.223 -0.170 0.000 1.955 190 L HA -0.490 3.780 4.340 -0.116 0.000 0.213 190 L C 1.514 178.338 176.870 -0.077 0.000 1.072 190 L CA 3.383 58.109 54.840 -0.189 0.000 0.755 190 L CB -0.707 41.120 42.059 -0.387 0.000 0.888 190 L HN -0.259 7.843 8.230 -0.213 0.000 0.432 191 H N -2.675 116.354 119.070 -0.068 0.000 2.407 191 H HA -0.419 4.134 4.556 -0.005 0.000 0.293 191 H C 2.509 177.869 175.328 0.054 0.000 1.122 191 H CA 3.591 59.620 56.048 -0.032 0.000 1.232 191 H CB -0.474 29.224 29.762 -0.107 0.000 1.361 191 H HN -0.197 7.765 8.280 -0.530 0.000 0.498 192 R N -1.020 119.557 120.500 0.127 0.000 2.062 192 R HA -0.256 4.139 4.340 0.091 0.000 0.231 192 R C 2.273 178.700 176.300 0.212 0.000 1.136 192 R CA 2.602 58.764 56.100 0.103 0.000 0.948 192 R CB -0.441 29.856 30.300 -0.005 0.000 0.845 192 R HN -0.371 7.829 8.270 0.067 0.110 0.430 193 V N -0.475 119.570 119.914 0.218 0.000 2.250 193 V HA -0.593 3.750 4.120 0.371 0.000 0.250 193 V C 1.756 178.131 176.094 0.468 0.000 1.060 193 V CA 4.354 66.864 62.300 0.350 0.000 1.030 193 V CB -0.462 31.547 31.823 0.311 0.000 0.643 193 V HN -0.395 7.823 8.190 0.146 0.059 0.445 194 A N -0.949 122.080 122.820 0.348 0.000 1.851 194 A HA -0.395 4.151 4.320 0.377 0.000 0.216 194 A C 1.614 179.401 177.584 0.338 0.000 1.195 194 A CA 3.060 55.306 52.037 0.348 0.000 0.622 194 A CB -0.894 18.284 19.000 0.296 0.000 0.831 194 A HN -0.190 8.118 8.150 0.263 0.000 0.444 195 A N -1.393 121.593 122.820 0.277 0.000 1.997 195 A HA -0.312 4.109 4.320 0.167 0.000 0.221 195 A C 2.019 179.718 177.584 0.192 0.000 1.172 195 A CA 2.639 54.797 52.037 0.202 0.000 0.645 195 A CB -0.559 18.537 19.000 0.160 0.000 0.813 195 A HN -0.448 7.867 8.150 0.275 0.000 0.454 196 Y N -1.541 118.841 120.300 0.136 0.000 2.220 196 Y HA -0.373 4.193 4.550 0.026 0.000 0.291 196 Y C 0.904 176.792 175.900 -0.019 0.000 1.129 196 Y CA 3.239 61.369 58.100 0.049 0.000 1.161 196 Y CB 0.341 38.831 38.460 0.050 0.000 0.997 196 Y HN -0.533 7.858 8.280 0.410 0.135 0.522 197 F N -5.246 114.856 119.950 0.253 0.000 2.456 197 F HA -0.140 4.475 4.527 0.147 0.000 0.298 197 F C 0.153 175.983 175.800 0.050 0.000 1.104 197 F CA 2.286 60.373 58.000 0.144 0.000 1.435 197 F CB 1.172 40.256 39.000 0.141 0.000 1.078 197 F HN -0.548 8.012 8.300 0.586 0.092 0.546 198 G N -3.304 105.623 108.800 0.212 0.000 2.173 198 G HA2 -0.401 3.602 3.960 0.071 0.000 0.174 198 G HA3 -0.401 3.605 3.960 0.076 0.000 0.174 198 G C -1.498 173.473 174.900 0.117 0.000 1.025 198 G CA -0.357 44.809 45.100 0.111 0.000 0.706 198 G HN 0.237 8.547 8.290 0.247 0.129 0.499 199 M N -3.411 116.286 119.600 0.162 0.000 2.456 199 M HA 0.414 4.945 4.480 0.085 0.000 0.324 199 M C -1.650 174.735 176.300 0.142 0.000 1.124 199 M CA -0.917 54.464 55.300 0.134 0.000 0.959 199 M CB 2.238 34.932 32.600 0.158 0.000 1.692 199 M HN -0.605 7.706 8.290 0.214 0.108 0.444 200 D N 1.917 122.377 120.400 0.100 0.000 2.177 200 D HA 0.274 4.971 4.640 0.095 0.000 0.247 200 D C -0.863 175.524 176.300 0.144 0.000 1.063 200 D CA 0.364 54.416 54.000 0.086 0.000 0.867 200 D CB 2.650 43.465 40.800 0.024 0.000 1.168 200 D HN 0.425 8.835 8.370 0.067 0.000 0.445 201 H N 1.923 121.078 119.070 0.142 0.000 2.533 201 H HA 0.395 5.158 4.556 0.181 -0.098 0.343 201 H C -1.280 174.141 175.328 0.156 0.000 1.160 201 H CA -2.030 54.130 56.048 0.187 0.000 1.218 201 H CB 2.414 32.357 29.762 0.303 0.000 1.566 201 H HN 0.153 8.455 8.280 0.037 0.000 0.522 202 N N 1.446 120.332 118.700 0.310 0.000 2.242 202 N HA 0.193 4.950 4.740 0.028 0.000 0.292 202 N C -1.389 174.299 175.510 0.297 0.000 1.125 202 N CA -0.689 52.479 53.050 0.196 0.000 0.783 202 N CB 2.990 41.570 38.487 0.155 0.000 1.558 202 N HN 0.620 9.249 8.380 0.415 0.000 0.472 203 V N -1.521 118.520 119.914 0.213 0.000 2.567 203 V HA 0.323 4.574 4.120 0.218 0.000 0.289 203 V C -0.286 175.873 176.094 0.108 0.000 1.049 203 V CA -1.765 60.645 62.300 0.182 0.000 0.969 203 V CB 1.393 33.311 31.823 0.159 0.000 0.995 203 V HN 0.181 8.457 8.190 0.143 0.000 0.471 204 D N 3.984 124.438 120.400 0.090 0.000 2.384 204 D HA -0.039 4.624 4.640 0.039 0.000 0.244 204 D C 0.190 176.513 176.300 0.039 0.000 1.251 204 D CA -0.161 53.869 54.000 0.051 0.000 0.961 204 D CB 0.274 41.099 40.800 0.043 0.000 1.116 204 D HN -0.244 8.189 8.370 0.105 0.000 0.484 205 Q N -2.027 117.786 119.800 0.021 0.000 2.165 205 Q HA -0.315 4.033 4.340 0.014 0.000 0.215 205 Q C 0.813 176.827 176.000 0.023 0.000 1.010 205 Q CA 2.600 58.412 55.803 0.016 0.000 0.896 205 Q CB -0.292 28.451 28.738 0.007 0.000 0.956 205 Q HN 0.484 8.761 8.270 0.012 0.000 0.413 206 T N -6.527 108.042 114.554 0.026 0.000 3.031 206 T HA 0.014 4.379 4.350 0.025 0.000 0.254 206 T C 0.800 175.524 174.700 0.041 0.000 1.060 206 T CA -0.172 61.945 62.100 0.029 0.000 1.135 206 T CB 1.458 70.341 68.868 0.025 0.000 0.896 206 T HN -0.093 8.161 8.240 0.025 0.001 0.472 207 G N 1.645 110.476 108.800 0.053 0.000 2.225 207 G HA2 -0.285 3.888 3.960 0.092 0.000 0.254 207 G HA3 -0.285 3.720 3.960 0.074 0.000 0.254 207 G C 0.524 175.468 174.900 0.073 0.000 0.988 207 G CA 0.465 45.609 45.100 0.074 0.000 0.625 207 G HN -0.585 7.809 8.290 0.049 -0.074 0.527 208 K N 0.137 120.569 120.400 0.053 0.000 2.127 208 K HA -0.425 3.921 4.320 0.042 0.000 0.212 208 K C -0.364 176.269 176.600 0.055 0.000 1.050 208 K CA 2.812 59.126 56.287 0.046 0.000 0.929 208 K CB 0.135 32.656 32.500 0.035 0.000 0.715 208 K HN -0.366 7.813 8.250 0.046 0.098 0.457 209 A N -6.444 116.416 122.820 0.066 0.000 2.284 209 A HA 0.175 4.539 4.320 0.074 0.000 0.317 209 A C -2.020 175.630 177.584 0.111 0.000 1.120 209 A CA -1.639 50.447 52.037 0.082 0.000 0.900 209 A CB 2.463 21.510 19.000 0.079 0.000 1.319 209 A HN -0.838 7.668 8.150 0.064 -0.318 0.494 210 V N -2.451 117.547 119.914 0.139 0.000 2.656 210 V HA 0.369 4.611 4.120 0.203 0.000 0.307 210 V C -1.645 174.570 176.094 0.201 0.000 1.051 210 V CA -1.847 60.563 62.300 0.182 0.000 0.893 210 V CB 2.846 34.734 31.823 0.108 0.000 0.999 210 V HN 0.021 8.304 8.190 0.155 0.000 0.426 211 I N 5.219 125.914 120.570 0.208 0.000 2.499 211 I HA 0.547 4.876 4.170 0.023 -0.145 0.288 211 I C -1.252 174.996 176.117 0.218 0.000 1.048 211 I CA -0.940 60.449 61.300 0.148 0.000 1.062 211 I CB 2.826 40.914 38.000 0.147 0.000 1.238 211 I HN 0.352 8.722 8.210 0.266 0.000 0.426 212 I N 1.664 122.295 120.570 0.102 0.000 2.846 212 I HA 0.770 5.058 4.170 0.196 0.000 0.307 212 I C -2.328 173.783 176.117 -0.010 0.000 1.053 212 I CA -2.618 58.753 61.300 0.118 0.000 1.050 212 I CB 3.846 41.936 38.000 0.149 0.000 1.239 212 I HN 0.471 8.633 8.210 -0.079 0.000 0.439 213 N N 0.557 119.181 118.700 -0.127 0.000 2.653 213 N HA 0.481 5.067 4.740 -0.425 -0.102 0.294 213 N C -0.734 174.690 175.510 -0.144 0.000 1.305 213 N CA -1.526 51.245 53.050 -0.465 0.000 0.827 213 N CB 3.031 40.769 38.487 -1.248 0.000 1.415 213 N HN -0.353 8.009 8.380 -0.030 0.000 0.546 214 K N -1.156 119.084 120.400 -0.267 0.000 2.316 214 K HA 0.267 4.466 4.320 -0.202 0.000 0.267 214 K C -0.641 175.838 176.600 -0.201 0.000 1.025 214 K CA -0.792 55.329 56.287 -0.277 0.000 0.896 214 K CB 0.264 32.458 32.500 -0.510 0.000 1.124 214 K HN -0.250 7.768 8.250 -0.386 0.000 0.451 215 T N 1.878 116.356 114.554 -0.127 0.000 2.940 215 T HA 0.329 4.625 4.350 -0.091 0.000 0.288 215 T C 1.584 176.246 174.700 -0.064 0.000 1.045 215 T CA -2.111 59.938 62.100 -0.084 0.000 1.018 215 T CB 2.694 71.531 68.868 -0.051 0.000 1.151 215 T HN -0.014 8.165 8.240 -0.102 0.000 0.529 216 S N 1.310 116.982 115.700 -0.048 0.000 2.353 216 S HA -0.398 4.044 4.470 -0.046 0.000 0.222 216 S C 1.880 176.465 174.600 -0.025 0.000 1.035 216 S CA 4.105 62.283 58.200 -0.038 0.000 1.025 216 S CB -0.461 62.721 63.200 -0.029 0.000 0.902 216 S HN 0.338 8.622 8.310 -0.043 0.000 0.440 217 N N -0.656 118.034 118.700 -0.016 0.000 2.242 217 N HA -0.235 4.499 4.740 -0.010 0.000 0.191 217 N C -0.305 175.210 175.510 0.008 0.000 1.005 217 N CA 1.974 55.021 53.050 -0.006 0.000 0.877 217 N CB -0.027 38.459 38.487 -0.002 0.000 0.983 217 N HN 0.012 8.381 8.380 -0.018 0.000 0.439 218 T N 2.664 117.224 114.554 0.009 0.000 2.754 218 T HA -0.210 4.418 4.350 0.085 -0.228 0.282 218 T C -0.591 174.133 174.700 0.040 0.000 0.923 218 T CA 2.437 64.560 62.100 0.039 0.000 1.164 218 T CB -0.602 68.268 68.868 0.003 0.000 0.873 218 T HN -0.609 7.449 8.240 -0.010 0.175 0.537 219 R N 5.418 125.969 120.500 0.084 0.000 2.855 219 R HA 0.311 4.682 4.340 0.052 0.000 0.266 219 R C -1.528 174.858 176.300 0.144 0.000 1.034 219 R CA -1.881 54.262 56.100 0.072 0.000 0.944 219 R CB 3.815 34.126 30.300 0.019 0.000 1.219 219 R HN -0.317 8.020 8.270 0.111 0.000 0.474 220 I N 1.642 122.275 120.570 0.104 0.000 2.588 220 I HA -0.054 4.279 4.170 0.271 0.000 0.283 220 I C -0.564 175.545 176.117 -0.014 0.000 1.119 220 I CA -1.571 59.797 61.300 0.114 0.000 1.419 220 I CB -0.280 37.763 38.000 0.072 0.000 1.394 220 I HN 0.059 8.305 8.210 0.060 0.000 0.562 221 P HA 0.114 4.423 4.420 -0.184 0.000 0.296 221 P C -0.394 176.846 177.300 -0.101 0.000 1.295 221 P CA -0.608 62.396 63.100 -0.159 0.000 0.754 221 P CB 0.597 32.191 31.700 -0.175 0.000 1.311 222 E N -2.484 117.657 120.200 -0.097 0.000 2.086 222 E HA -0.171 4.140 4.350 -0.065 0.000 0.190 222 E C 0.061 176.621 176.600 -0.066 0.000 0.975 222 E CA 0.897 57.252 56.400 -0.075 0.000 0.813 222 E CB 0.128 29.782 29.700 -0.077 0.000 0.768 222 E HN 0.383 8.680 8.360 -0.105 0.000 0.457 223 Q N -2.288 117.468 119.800 -0.074 0.000 2.456 223 Q HA 0.186 4.480 4.340 -0.075 0.000 0.283 223 Q C -1.594 174.346 176.000 -0.100 0.000 1.084 223 Q CA -0.842 54.918 55.803 -0.071 0.000 0.801 223 Q CB 2.940 31.656 28.738 -0.037 0.000 1.434 223 Q HN -0.360 7.862 8.270 -0.079 0.000 0.419 224 R N -0.043 120.384 120.500 -0.122 0.000 2.828 224 R HA 0.250 4.362 4.340 -0.380 0.000 0.264 224 R C 0.917 177.204 176.300 -0.022 0.000 1.022 224 R CA -1.426 54.553 56.100 -0.201 0.000 1.021 224 R CB 1.386 31.581 30.300 -0.174 0.000 1.163 224 R HN 0.161 8.361 8.270 -0.115 0.000 0.494 225 F N 0.404 120.377 119.950 0.038 0.000 2.234 225 F HA -0.081 4.583 4.527 0.228 0.000 0.299 225 F C 2.410 178.237 175.800 0.045 0.000 1.087 225 F CA 0.111 58.169 58.000 0.096 0.000 1.340 225 F CB -0.621 38.426 39.000 0.080 0.000 1.031 225 F HN 0.103 8.189 8.300 -0.691 -0.201 0.500 226 S N -1.941 113.840 115.700 0.135 0.000 2.500 226 S HA -0.344 4.180 4.470 0.090 0.000 0.239 226 S C 0.916 175.525 174.600 0.015 0.000 0.989 226 S CA 2.146 60.383 58.200 0.062 0.000 0.951 226 S CB -0.417 62.787 63.200 0.007 0.000 0.759 226 S HN 0.141 8.465 8.310 0.059 0.021 0.523 227 E N -1.469 118.705 120.200 -0.045 0.000 2.385 227 E HA -0.160 4.146 4.350 -0.074 0.000 0.194 227 E C 1.692 178.203 176.600 -0.149 0.000 1.013 227 E CA 1.383 57.703 56.400 -0.133 0.000 0.866 227 E CB 0.184 29.748 29.700 -0.227 0.000 0.832 227 E HN -0.653 7.484 8.360 -0.037 0.201 0.500 228 H N -2.228 116.890 119.070 0.080 0.000 2.547 228 H HA 0.014 4.598 4.556 0.047 0.000 0.272 228 H C 1.662 177.012 175.328 0.037 0.000 0.971 228 H CA 1.871 57.953 56.048 0.057 0.000 1.245 228 H CB 1.645 31.443 29.762 0.061 0.000 1.440 228 H HN -0.221 7.919 8.280 0.038 0.162 0.540 229 I N -7.194 113.461 120.570 0.143 0.000 3.884 229 I HA 0.181 4.399 4.170 0.079 0.000 0.330 229 I C -1.418 174.731 176.117 0.053 0.000 1.451 229 I CA -1.562 59.790 61.300 0.086 0.000 1.165 229 I CB -0.719 37.328 38.000 0.079 0.000 1.097 229 I HN -0.835 7.458 8.210 0.139 0.000 0.404 230 K N 1.578 122.004 120.400 0.044 0.000 2.485 230 K HA -0.126 4.205 4.320 0.019 0.000 0.277 230 K C 0.091 176.705 176.600 0.024 0.000 0.990 230 K CA 1.392 57.693 56.287 0.024 0.000 0.994 230 K CB 0.210 32.717 32.500 0.013 0.000 0.906 230 K HN -0.665 7.529 8.250 0.052 0.088 0.488 231 D N -2.561 117.850 120.400 0.019 0.000 2.739 231 D HA -0.229 4.421 4.640 0.016 0.000 0.240 231 D C -0.502 175.810 176.300 0.020 0.000 1.114 231 D CA 1.117 55.128 54.000 0.018 0.000 0.695 231 D CB -1.378 39.432 40.800 0.017 0.000 1.078 231 D HN 0.367 8.746 8.370 0.016 0.000 0.434 232 E N -0.851 119.362 120.200 0.022 0.000 2.416 232 E HA -0.144 4.220 4.350 0.023 0.000 0.254 232 E C -0.117 176.496 176.600 0.021 0.000 1.241 232 E CA -0.626 55.788 56.400 0.023 0.000 0.969 232 E CB 1.164 30.880 29.700 0.026 0.000 0.999 232 E HN -0.264 8.109 8.360 0.022 0.000 0.481 233 K N -0.114 120.298 120.400 0.021 0.000 2.225 233 K HA 0.008 4.339 4.320 0.018 0.000 0.204 233 K C -0.830 175.784 176.600 0.023 0.000 1.047 233 K CA 0.754 57.053 56.287 0.019 0.000 0.970 233 K CB 0.613 33.123 32.500 0.016 0.000 0.939 233 K HN 0.504 8.767 8.250 0.021 0.000 0.472 234 N N -1.130 117.585 118.700 0.025 0.000 2.242 234 N HA 0.081 4.841 4.740 0.033 0.000 0.292 234 N C -1.805 173.728 175.510 0.038 0.000 1.125 234 N CA -0.273 52.795 53.050 0.031 0.000 0.783 234 N CB 1.918 40.421 38.487 0.026 0.000 1.558 234 N HN -0.503 7.891 8.380 0.024 0.000 0.472 235 T N -1.061 113.524 114.554 0.051 0.000 2.982 235 T HA 0.079 4.464 4.350 0.058 0.000 0.321 235 T C -0.576 174.179 174.700 0.092 0.000 1.229 235 T CA 0.167 62.308 62.100 0.068 0.000 1.044 235 T CB 1.919 70.831 68.868 0.072 0.000 1.184 235 T HN -0.054 8.217 8.240 0.052 0.000 0.477 236 E N 7.775 128.036 120.200 0.102 0.000 2.070 236 E HA 0.276 4.683 4.350 0.095 0.000 0.261 236 E C -1.406 175.308 176.600 0.189 0.000 0.926 236 E CA -0.731 55.735 56.400 0.110 0.000 0.760 236 E CB 0.393 30.137 29.700 0.072 0.000 1.133 236 E HN 0.254 8.669 8.360 0.090 0.000 0.420 237 F N 6.462 126.425 119.950 0.021 0.000 2.532 237 F HA 0.317 4.858 4.527 0.023 0.000 0.365 237 F C -1.287 174.527 175.800 0.023 0.000 1.112 237 F CA -0.111 57.903 58.000 0.022 0.000 1.082 237 F CB 0.746 39.759 39.000 0.022 0.000 1.319 237 F HN 0.132 8.556 8.300 0.207 0.000 0.457 238 Q N 5.760 125.374 119.800 -0.310 0.000 2.337 238 Q HA 0.281 4.302 4.340 -0.532 0.000 0.270 238 Q C -0.888 174.916 176.000 -0.327 0.000 1.043 238 Q CA -0.128 55.452 55.803 -0.372 0.000 0.794 238 Q CB 2.025 30.679 28.738 -0.139 0.000 1.281 238 Q HN 0.291 8.518 8.270 -0.072 0.000 0.446 239 Q N 2.769 122.355 119.800 -0.355 0.000 2.217 239 Q HA 0.102 4.372 4.340 -0.116 0.000 0.340 239 Q C -1.566 174.354 176.000 -0.132 0.000 0.893 239 Q CA -0.053 55.633 55.803 -0.195 0.000 1.142 239 Q CB 0.477 29.104 28.738 -0.185 0.000 1.288 239 Q HN 0.161 8.185 8.270 -0.410 0.000 0.426 240 R N -1.010 119.431 120.500 -0.097 0.000 2.725 240 R HA 0.170 4.419 4.340 -0.150 0.000 0.277 240 R C -1.003 175.317 176.300 0.034 0.000 0.987 240 R CA -0.335 55.714 56.100 -0.085 0.000 0.901 240 R CB 1.537 31.799 30.300 -0.063 0.000 1.207 240 R HN -0.308 7.852 8.270 -0.086 0.058 0.463 241 F N -0.666 119.266 119.950 -0.031 0.000 2.978 241 F HA -0.382 4.136 4.527 -0.016 0.000 0.248 241 F C -1.091 174.698 175.800 -0.019 0.000 0.994 241 F CA 1.002 58.989 58.000 -0.021 0.000 0.849 241 F CB -0.513 38.475 39.000 -0.021 0.000 0.737 241 F HN 0.569 8.634 8.300 -0.392 0.000 0.800 242 I N -0.304 120.329 120.570 0.105 0.000 2.571 242 I HA 0.242 4.464 4.170 0.086 0.000 0.289 242 I C -1.671 174.472 176.117 0.044 0.000 1.115 242 I CA -0.559 60.783 61.300 0.070 0.000 1.045 242 I CB 1.045 39.071 38.000 0.043 0.000 1.238 242 I HN -0.725 7.494 8.210 0.039 0.014 0.424 243 L N 6.522 127.774 121.223 0.047 0.000 2.260 243 L HA 0.517 4.875 4.340 0.030 0.000 0.265 243 L C 0.501 177.393 176.870 0.037 0.000 1.015 243 L CA -0.290 54.573 54.840 0.037 0.000 0.826 243 L CB 1.420 43.502 42.059 0.038 0.000 1.373 243 L HN -0.011 8.252 8.230 0.054 0.000 0.450 244 S N -0.703 115.018 115.700 0.035 0.000 2.398 244 S HA 0.131 4.624 4.470 0.038 0.000 0.220 244 S C -0.260 174.360 174.600 0.033 0.000 1.046 244 S CA 0.831 59.052 58.200 0.036 0.000 0.953 244 S CB 1.304 64.527 63.200 0.038 0.000 0.856 244 S HN 0.482 8.811 8.310 0.032 0.000 0.506 245 G N 3.597 112.415 108.800 0.030 0.000 2.244 245 G HA2 -0.100 3.875 3.960 0.026 0.000 0.236 245 G HA3 -0.100 3.876 3.960 0.027 0.000 0.236 245 G C -2.945 171.970 174.900 0.025 0.000 1.632 245 G CA -0.727 44.389 45.100 0.027 0.000 1.231 245 G HN -0.258 8.050 8.290 0.030 0.000 0.635 246 P HA 0.181 4.614 4.420 0.021 0.000 0.271 246 P C -0.911 176.400 177.300 0.018 0.000 1.220 246 P CA -0.334 62.778 63.100 0.020 0.000 0.768 246 P CB 1.113 32.824 31.700 0.018 0.000 0.848 247 S N 3.038 118.749 115.700 0.017 0.000 2.473 247 S HA 0.146 4.625 4.470 0.014 0.000 0.307 247 S C -0.073 174.534 174.600 0.013 0.000 1.094 247 S CA -0.804 57.405 58.200 0.015 0.000 1.070 247 S CB 1.170 64.380 63.200 0.016 0.000 1.019 247 S HN -0.044 8.277 8.310 0.018 0.000 0.480 248 S N 3.799 119.505 115.700 0.011 0.000 2.541 248 S HA 0.129 4.604 4.470 0.009 0.000 0.283 248 S C 1.162 175.767 174.600 0.009 0.000 1.196 248 S CA -0.344 57.861 58.200 0.009 0.000 1.062 248 S CB 0.766 63.971 63.200 0.009 0.000 1.009 248 S HN 0.317 8.634 8.310 0.011 0.000 0.502 249 G N 0.000 108.805 108.800 0.008 0.000 5.446 249 G HA2 0.000 nan 3.960 nan 0.000 0.244 249 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 249 G CA 0.000 45.104 45.100 0.007 0.000 0.502 249 G HN 0.000 8.295 8.290 0.008 0.000 0.925