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 2k9c_1_A DATA FIRST_RESID 112 DATA SEQUENCE HYITYRINNY TPDMNREDVD YAIRKAFQVW SNVTPLKFSK INTGMADILV DATA SEQUENCE VFARGAHGDD HAFDGKGGIL AHAFGPGSGI GGDAHFDEDE FWTTHSGGTN DATA SEQUENCE LFLTAVHEIG HSLGLGHSSD PKAVMFPTYK YVDINTFRLS ADDIRGIQSL DATA SEQUENCE YG 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 112 H HA 0.000 4.495 4.556 -0.102 0.000 0.296 112 H C 0.000 175.350 175.328 0.037 0.000 0.993 112 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 112 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 113 Y N 0.943 121.328 120.300 0.143 0.000 2.387 113 Y HA 0.314 4.922 4.550 0.097 0.000 0.330 113 Y C -1.765 174.218 175.900 0.139 0.000 1.133 113 Y CA -1.176 56.988 58.100 0.107 0.000 1.152 113 Y CB 1.331 39.824 38.460 0.056 0.000 1.215 113 Y HN -0.240 7.875 8.280 -0.275 0.000 0.466 114 I N 1.328 122.089 120.570 0.317 0.000 2.740 114 I HA 0.220 4.503 4.170 0.189 0.000 0.303 114 I C -0.501 175.866 176.117 0.416 0.000 1.044 114 I CA -2.300 59.184 61.300 0.306 0.000 1.064 114 I CB 3.322 41.526 38.000 0.341 0.000 1.249 114 I HN 0.146 8.553 8.210 0.329 0.000 0.433 115 T N 1.448 116.208 114.554 0.342 0.000 2.889 115 T HA 0.044 4.587 4.350 0.323 0.000 0.291 115 T C -1.220 173.683 174.700 0.338 0.000 0.995 115 T CA -0.811 61.472 62.100 0.305 0.000 1.092 115 T CB 1.332 70.308 68.868 0.181 0.000 0.954 115 T HN 0.251 8.641 8.240 0.251 0.000 0.506 116 Y N 4.468 124.844 120.300 0.127 0.000 2.396 116 Y HA 0.134 4.716 4.550 0.054 0.000 0.332 116 Y C -1.661 174.207 175.900 -0.053 0.000 1.034 116 Y CA 0.253 58.391 58.100 0.063 0.000 1.057 116 Y CB 3.380 41.939 38.460 0.164 0.000 1.220 116 Y HN -0.333 8.153 8.280 0.344 0.000 0.440 117 R N 0.919 121.337 120.500 -0.136 0.000 2.752 117 R HA 0.297 4.577 4.340 -0.100 0.000 0.271 117 R C -2.210 173.917 176.300 -0.288 0.000 1.026 117 R CA -1.803 54.209 56.100 -0.147 0.000 0.901 117 R CB 4.664 34.938 30.300 -0.043 0.000 1.243 117 R HN 0.122 8.235 8.270 -0.261 0.000 0.463 118 I N 1.277 121.750 120.570 -0.163 0.000 2.521 118 I HA 0.046 4.182 4.170 -0.056 0.000 0.277 118 I C -1.326 174.696 176.117 -0.159 0.000 1.054 118 I CA -0.969 60.278 61.300 -0.089 0.000 1.117 118 I CB 0.943 38.961 38.000 0.030 0.000 1.217 118 I HN 0.202 8.376 8.210 -0.061 0.000 0.469 119 N N 4.768 123.376 118.700 -0.152 0.000 2.453 119 N HA -0.131 4.377 4.740 -0.386 0.000 0.253 119 N C -0.460 174.869 175.510 -0.301 0.000 1.252 119 N CA 1.109 54.008 53.050 -0.252 0.000 0.917 119 N CB 0.827 39.250 38.487 -0.108 0.000 1.117 119 N HN 0.155 8.491 8.380 -0.074 0.000 0.442 120 N N 0.178 118.620 118.700 -0.430 0.000 2.385 120 N HA -0.339 4.183 4.740 -0.363 0.000 0.290 120 N C -1.852 173.494 175.510 -0.273 0.000 1.440 120 N CA 0.688 53.513 53.050 -0.376 0.000 0.633 120 N CB -0.215 38.014 38.487 -0.430 0.000 0.927 120 N HN 0.311 8.414 8.380 -0.462 0.000 0.496 121 Y N 1.823 122.083 120.300 -0.067 0.000 2.452 121 Y HA 0.020 4.540 4.550 -0.050 0.000 0.348 121 Y C 0.372 176.214 175.900 -0.096 0.000 0.985 121 Y CA -1.472 56.587 58.100 -0.068 0.000 1.214 121 Y CB -0.592 37.825 38.460 -0.071 0.000 1.136 121 Y HN 0.007 8.130 8.280 -0.262 0.000 0.523 122 T N 7.134 121.706 114.554 0.029 0.000 2.758 122 T HA -0.004 4.324 4.350 -0.036 0.000 0.281 122 T C -0.590 173.963 174.700 -0.245 0.000 0.963 122 T CA -1.548 60.448 62.100 -0.173 0.000 1.201 122 T CB 0.856 69.392 68.868 -0.553 0.000 0.906 122 T HN 0.246 8.531 8.240 0.075 0.000 0.528 123 P HA 0.192 4.558 4.420 -0.090 0.000 0.252 123 P C -1.711 175.488 177.300 -0.168 0.000 1.694 123 P CA -0.003 63.033 63.100 -0.106 0.000 1.163 123 P CB -0.619 31.071 31.700 -0.018 0.000 1.934 124 D N 1.999 122.248 120.400 -0.252 0.000 3.099 124 D HA 0.077 4.616 4.640 -0.168 0.000 0.291 124 D C -0.659 175.546 176.300 -0.159 0.000 1.209 124 D CA 0.744 54.596 54.000 -0.247 0.000 1.032 124 D CB 1.937 42.466 40.800 -0.451 0.000 1.324 124 D HN 0.211 8.396 8.370 -0.258 0.030 0.440 125 M N -1.453 118.042 119.600 -0.175 0.000 2.752 125 M HA 0.171 4.596 4.480 -0.092 0.000 0.285 125 M C -1.823 174.405 176.300 -0.121 0.000 1.140 125 M CA -0.728 54.498 55.300 -0.124 0.000 0.767 125 M CB 2.460 34.988 32.600 -0.119 0.000 1.736 125 M HN -0.103 8.051 8.290 -0.227 0.000 0.452 126 N N 0.841 119.480 118.700 -0.102 0.000 2.412 126 N HA -0.089 4.595 4.740 -0.094 0.000 0.254 126 N C 0.829 176.255 175.510 -0.140 0.000 1.232 126 N CA 0.864 53.853 53.050 -0.103 0.000 0.880 126 N CB 0.704 39.142 38.487 -0.081 0.000 1.076 126 N HN 0.237 8.565 8.380 -0.087 0.000 0.458 127 R N 4.660 125.064 120.500 -0.159 0.000 2.096 127 R HA -0.454 3.723 4.340 -0.272 0.000 0.240 127 R C 1.878 178.043 176.300 -0.224 0.000 1.139 127 R CA 4.528 60.485 56.100 -0.238 0.000 0.952 127 R CB -0.099 30.039 30.300 -0.270 0.000 0.854 127 R HN 0.619 8.808 8.270 -0.135 0.000 0.436 128 E N -1.428 118.675 120.200 -0.161 0.000 2.150 128 E HA -0.243 4.027 4.350 -0.134 0.000 0.193 128 E C 2.142 178.686 176.600 -0.094 0.000 0.985 128 E CA 3.248 59.574 56.400 -0.124 0.000 0.814 128 E CB -0.635 29.006 29.700 -0.097 0.000 0.752 128 E HN 0.424 8.699 8.360 -0.142 0.000 0.466 129 D N -1.426 118.915 120.400 -0.099 0.000 2.084 129 D HA -0.204 4.414 4.640 -0.037 0.000 0.196 129 D C 2.148 178.372 176.300 -0.127 0.000 0.985 129 D CA 3.391 57.344 54.000 -0.078 0.000 0.826 129 D CB 0.018 40.772 40.800 -0.078 0.000 0.978 129 D HN -0.184 7.994 8.370 -0.110 0.126 0.456 130 V N -0.720 119.081 119.914 -0.188 0.000 2.548 130 V HA -0.383 3.514 4.120 -0.371 0.000 0.249 130 V C 1.649 177.583 176.094 -0.266 0.000 1.055 130 V CA 3.385 65.517 62.300 -0.280 0.000 1.065 130 V CB -0.752 30.913 31.823 -0.263 0.000 0.681 130 V HN 0.314 8.399 8.190 -0.175 0.000 0.462 131 D N 1.071 121.360 120.400 -0.186 0.000 2.116 131 D HA -0.392 4.172 4.640 -0.127 0.000 0.193 131 D C 1.877 178.145 176.300 -0.052 0.000 0.998 131 D CA 3.699 57.622 54.000 -0.128 0.000 0.836 131 D CB 0.016 40.737 40.800 -0.133 0.000 0.951 131 D HN 0.137 8.273 8.370 -0.188 0.122 0.449 132 Y N -0.360 119.830 120.300 -0.182 0.000 2.293 132 Y HA -0.316 4.180 4.550 -0.089 0.000 0.291 132 Y C 0.968 176.730 175.900 -0.229 0.000 1.137 132 Y CA 2.221 60.234 58.100 -0.145 0.000 1.202 132 Y CB -0.063 38.335 38.460 -0.104 0.000 0.990 132 Y HN -0.829 7.474 8.280 0.042 0.003 0.537 133 A N -0.119 122.375 122.820 -0.543 0.000 1.841 133 A HA -0.306 3.373 4.320 -1.069 0.000 0.214 133 A C 2.169 179.177 177.584 -0.961 0.000 1.195 133 A CA 2.657 53.945 52.037 -1.249 0.000 0.611 133 A CB -0.757 17.016 19.000 -2.045 0.000 0.835 133 A HN -0.687 7.108 8.150 -0.391 0.120 0.443 134 I N -0.859 119.354 120.570 -0.595 0.000 2.335 134 I HA -0.480 3.670 4.170 -0.032 0.000 0.251 134 I C 1.005 177.182 176.117 0.101 0.000 1.129 134 I CA 2.601 63.828 61.300 -0.122 0.000 1.402 134 I CB 0.155 38.156 38.000 0.001 0.000 1.069 134 I HN 0.224 8.083 8.210 -0.585 0.000 0.424 135 R N -1.759 118.733 120.500 -0.013 0.000 2.120 135 R HA -0.407 3.992 4.340 0.099 0.000 0.234 135 R C 2.214 178.544 176.300 0.049 0.000 1.123 135 R CA 3.038 59.160 56.100 0.036 0.000 0.975 135 R CB -0.481 29.817 30.300 -0.004 0.000 0.866 135 R HN -0.487 7.682 8.270 -0.126 0.026 0.446 136 K N -1.274 119.120 120.400 -0.010 0.000 2.032 136 K HA -0.309 4.056 4.320 0.075 0.000 0.209 136 K C 1.756 178.483 176.600 0.213 0.000 1.048 136 K CA 3.342 59.691 56.287 0.104 0.000 0.927 136 K CB -0.531 32.055 32.500 0.143 0.000 0.712 136 K HN -0.213 7.832 8.250 -0.128 0.128 0.441 137 A N -0.958 121.952 122.820 0.151 0.000 1.892 137 A HA -0.243 4.089 4.320 0.020 0.000 0.218 137 A C 2.318 179.916 177.584 0.024 0.000 1.188 137 A CA 2.968 55.014 52.037 0.016 0.000 0.631 137 A CB -0.722 18.184 19.000 -0.157 0.000 0.822 137 A HN -0.518 7.726 8.150 0.157 0.000 0.447 138 F N -3.194 116.811 119.950 0.092 0.000 2.325 138 F HA -0.307 4.393 4.527 0.289 0.000 0.299 138 F C 2.106 177.941 175.800 0.058 0.000 1.090 138 F CA 3.390 61.503 58.000 0.189 0.000 1.392 138 F CB -0.478 38.694 39.000 0.287 0.000 1.053 138 F HN -0.804 7.814 8.300 0.528 0.000 0.521 139 Q N 0.814 120.663 119.800 0.083 0.000 1.993 139 Q HA -0.347 3.783 4.340 -0.350 0.000 0.202 139 Q C 2.181 178.240 176.000 0.097 0.000 0.984 139 Q CA 3.745 59.493 55.803 -0.091 0.000 0.837 139 Q CB -0.109 28.569 28.738 -0.100 0.000 0.902 139 Q HN 0.013 8.219 8.270 0.130 0.142 0.423 140 V N -0.629 119.411 119.914 0.210 0.000 2.453 140 V HA -0.402 3.761 4.120 0.072 0.000 0.252 140 V C 1.241 177.492 176.094 0.262 0.000 1.068 140 V CA 3.631 66.056 62.300 0.209 0.000 1.070 140 V CB -0.159 31.855 31.823 0.319 0.000 0.664 140 V HN -0.153 8.197 8.190 0.267 0.000 0.461 141 W N -2.879 118.447 121.300 0.042 0.000 2.658 141 W HA -0.119 4.565 4.660 0.041 0.000 0.263 141 W C 0.911 177.492 176.519 0.103 0.000 1.274 141 W CA 2.000 59.384 57.345 0.065 0.000 1.343 141 W CB 1.258 30.763 29.460 0.074 0.000 1.106 141 W HN -0.637 7.747 8.180 0.520 0.108 0.615 142 S N 1.493 117.342 115.700 0.248 0.000 2.356 142 S HA -0.257 4.335 4.470 0.204 0.000 0.219 142 S C 2.380 177.042 174.600 0.103 0.000 1.036 142 S CA 2.628 60.911 58.200 0.140 0.000 0.965 142 S CB -0.021 63.163 63.200 -0.027 0.000 0.864 142 S HN -0.149 8.134 8.310 0.239 0.170 0.471 143 N N 1.822 120.575 118.700 0.087 0.000 2.443 143 N HA -0.192 4.599 4.740 0.085 0.000 0.184 143 N C 1.272 176.787 175.510 0.008 0.000 1.037 143 N CA 2.414 55.502 53.050 0.062 0.000 0.896 143 N CB 0.178 38.697 38.487 0.053 0.000 0.959 143 N HN 0.307 8.741 8.380 0.089 0.000 0.442 144 V N -8.610 111.285 119.914 -0.032 0.000 3.342 144 V HA 0.386 4.456 4.120 -0.082 0.000 0.322 144 V C -1.656 174.380 176.094 -0.098 0.000 1.370 144 V CA -0.492 61.744 62.300 -0.106 0.000 1.170 144 V CB -0.936 30.746 31.823 -0.234 0.000 1.101 144 V HN -0.550 7.581 8.190 -0.011 0.053 0.442 145 T N -3.517 111.027 114.554 -0.017 0.000 2.932 145 T HA 0.443 4.787 4.350 -0.010 0.000 0.318 145 T C -2.359 172.376 174.700 0.058 0.000 1.265 145 T CA -3.625 58.486 62.100 0.019 0.000 1.036 145 T CB 1.722 70.628 68.868 0.064 0.000 1.209 145 T HN -0.374 7.691 8.240 0.017 0.185 0.484 146 P HA 0.111 4.561 4.420 0.049 0.000 0.252 146 P C -1.140 176.211 177.300 0.085 0.000 1.694 146 P CA 0.087 63.219 63.100 0.052 0.000 1.163 146 P CB -1.593 30.120 31.700 0.021 0.000 1.934 147 L N -3.341 117.953 121.223 0.117 0.000 2.963 147 L HA 0.328 4.758 4.340 0.150 0.000 0.273 147 L C -2.675 174.283 176.870 0.146 0.000 1.078 147 L CA -0.435 54.505 54.840 0.166 0.000 0.970 147 L CB 1.117 43.340 42.059 0.274 0.000 1.564 147 L HN -0.318 7.944 8.230 0.105 0.031 0.381 148 K N -1.395 119.105 120.400 0.167 0.000 2.533 148 K HA 0.327 4.690 4.320 0.072 0.000 0.272 148 K C -1.678 174.977 176.600 0.093 0.000 0.985 148 K CA -1.535 54.798 56.287 0.078 0.000 0.876 148 K CB 3.170 35.690 32.500 0.033 0.000 1.452 148 K HN -0.165 8.234 8.250 0.248 0.000 0.439 149 F N -1.885 117.996 119.950 -0.116 0.000 2.460 149 F HA 0.512 5.110 4.527 0.117 0.000 0.341 149 F C -1.251 174.577 175.800 0.046 0.000 1.130 149 F CA -2.581 55.379 58.000 -0.066 0.000 0.962 149 F CB 1.216 40.054 39.000 -0.270 0.000 1.171 149 F HN 0.079 8.070 8.300 -0.515 0.000 0.436 150 S N 3.218 118.992 115.700 0.124 0.000 2.634 150 S HA 0.216 4.653 4.470 -0.056 0.000 0.296 150 S C -1.264 173.393 174.600 0.096 0.000 1.104 150 S CA -1.691 56.526 58.200 0.028 0.000 0.920 150 S CB 1.715 64.899 63.200 -0.027 0.000 1.111 150 S HN 0.384 8.845 8.310 0.252 0.000 0.493 151 K N 2.097 122.526 120.400 0.047 0.000 2.382 151 K HA 0.001 4.371 4.320 0.082 0.000 0.286 151 K C -0.793 175.833 176.600 0.044 0.000 1.062 151 K CA 0.064 56.383 56.287 0.053 0.000 1.000 151 K CB -1.078 31.438 32.500 0.026 0.000 0.954 151 K HN 0.113 8.367 8.250 0.007 0.000 0.470 152 I N 2.981 123.590 120.570 0.065 0.000 2.647 152 I HA 0.110 4.304 4.170 0.041 0.000 0.295 152 I C -1.597 174.550 176.117 0.050 0.000 1.078 152 I CA -0.874 60.461 61.300 0.058 0.000 1.048 152 I CB 3.707 41.759 38.000 0.086 0.000 1.239 152 I HN -0.034 8.225 8.210 0.081 0.000 0.421 153 N N 5.949 124.673 118.700 0.040 0.000 2.340 153 N HA -0.060 4.702 4.740 0.036 0.000 0.236 153 N C -0.558 174.971 175.510 0.031 0.000 1.296 153 N CA 0.506 53.577 53.050 0.034 0.000 0.896 153 N CB 0.502 39.005 38.487 0.027 0.000 1.127 153 N HN 0.138 8.540 8.380 0.036 0.000 0.442 154 T N -1.800 112.768 114.554 0.024 0.000 2.848 154 T HA -0.086 4.268 4.350 0.007 0.000 0.283 154 T C -0.238 174.468 174.700 0.009 0.000 0.919 154 T CA 1.025 63.131 62.100 0.011 0.000 1.071 154 T CB -0.761 68.107 68.868 0.001 0.000 0.912 154 T HN 0.121 8.376 8.240 0.026 0.000 0.570 155 G N 6.373 115.180 108.800 0.011 0.000 4.399 155 G HA2 -0.003 3.962 3.960 0.007 0.000 0.268 155 G HA3 -0.003 3.968 3.960 0.017 0.000 0.268 155 G C -1.300 173.605 174.900 0.008 0.000 1.038 155 G CA 0.082 45.189 45.100 0.011 0.000 0.811 155 G HN 0.025 8.323 8.290 0.013 0.000 0.408 156 M N -1.118 118.483 119.600 0.002 0.000 4.047 156 M HA -0.387 4.086 4.480 -0.011 0.000 0.157 156 M C -2.199 174.104 176.300 0.006 0.000 1.532 156 M CA 1.040 56.338 55.300 -0.003 0.000 1.097 156 M CB -0.170 32.425 32.600 -0.008 0.000 1.346 156 M HN -0.464 7.826 8.290 -0.000 0.000 0.190 157 A N 5.612 128.433 122.820 0.002 0.000 2.528 157 A HA 0.212 4.540 4.320 0.014 0.000 0.306 157 A C -1.750 175.834 177.584 0.000 0.000 1.042 157 A CA 0.525 52.571 52.037 0.015 0.000 0.950 157 A CB 2.325 21.352 19.000 0.045 0.000 1.374 157 A HN 0.539 8.682 8.150 -0.012 0.000 0.387 158 D N 0.789 121.188 120.400 -0.001 0.000 4.286 158 D HA -0.312 4.330 4.640 0.003 0.000 0.203 158 D C -1.401 174.876 176.300 -0.038 0.000 1.071 158 D CA 3.585 57.580 54.000 -0.009 0.000 2.291 158 D CB -0.174 40.627 40.800 0.002 0.000 1.164 158 D HN 0.406 8.778 8.370 0.004 0.000 0.407 159 I N -4.287 116.234 120.570 -0.082 0.000 2.412 159 I HA 0.312 4.455 4.170 -0.045 0.000 0.296 159 I C -1.972 174.114 176.117 -0.051 0.000 0.987 159 I CA -1.261 59.993 61.300 -0.076 0.000 1.180 159 I CB 0.941 38.861 38.000 -0.132 0.000 1.340 159 I HN -0.042 8.064 8.210 -0.105 0.042 0.455 160 L N 6.707 127.909 121.223 -0.035 0.000 2.377 160 L HA 0.451 4.772 4.340 -0.031 0.000 0.270 160 L C -1.692 175.158 176.870 -0.033 0.000 0.991 160 L CA -1.002 53.818 54.840 -0.034 0.000 0.851 160 L CB 2.692 44.728 42.059 -0.039 0.000 1.218 160 L HN -0.120 8.088 8.230 -0.035 0.000 0.420 161 V N 8.133 128.040 119.914 -0.011 0.000 2.390 161 V HA -0.142 3.949 4.120 -0.047 0.000 0.260 161 V C -0.663 175.438 176.094 0.010 0.000 1.043 161 V CA 0.996 63.290 62.300 -0.011 0.000 1.047 161 V CB -0.163 31.676 31.823 0.027 0.000 1.066 161 V HN 0.284 8.467 8.190 -0.012 0.000 0.481 162 V N 6.642 126.539 119.914 -0.029 0.000 2.547 162 V HA 0.130 4.301 4.120 0.085 0.000 0.299 162 V C -1.475 174.675 176.094 0.092 0.000 1.040 162 V CA -0.950 61.359 62.300 0.014 0.000 0.913 162 V CB 2.171 33.944 31.823 -0.084 0.000 0.992 162 V HN -0.267 7.862 8.190 -0.101 0.000 0.449 163 F N 2.728 122.632 119.950 -0.077 0.000 2.588 163 F HA 0.374 4.883 4.527 -0.031 0.000 0.314 163 F C -1.868 173.890 175.800 -0.070 0.000 1.069 163 F CA -2.407 55.561 58.000 -0.052 0.000 0.931 163 F CB 3.201 42.188 39.000 -0.022 0.000 1.260 163 F HN -0.162 8.136 8.300 -0.002 0.000 0.465 164 A N 3.516 126.255 122.820 -0.135 0.000 2.530 164 A HA 0.356 4.425 4.320 -0.418 0.000 0.279 164 A C -2.668 174.884 177.584 -0.053 0.000 1.109 164 A CA 0.332 52.227 52.037 -0.236 0.000 0.763 164 A CB 2.205 21.056 19.000 -0.248 0.000 1.257 164 A HN 0.366 8.787 8.150 0.056 -0.237 0.424 165 R N 2.952 123.459 120.500 0.012 0.000 2.846 165 R HA 0.198 4.583 4.340 0.074 0.000 0.263 165 R C 0.253 176.599 176.300 0.077 0.000 1.080 165 R CA -0.750 55.403 56.100 0.087 0.000 0.961 165 R CB 3.149 33.547 30.300 0.163 0.000 1.231 165 R HN -0.082 8.159 8.270 -0.048 0.000 0.465 166 G N 0.892 109.754 108.800 0.103 0.000 2.774 166 G HA2 -0.400 3.619 3.960 0.099 0.000 0.342 166 G HA3 -0.400 3.608 3.960 0.081 0.000 0.342 166 G C -0.320 174.655 174.900 0.124 0.000 1.185 166 G CA 1.311 46.470 45.100 0.099 0.000 0.956 166 G HN 0.372 8.726 8.290 0.106 0.000 0.561 167 A N 4.208 127.044 122.820 0.027 0.000 2.388 167 A HA 0.104 4.476 4.320 0.088 0.000 0.257 167 A C -0.751 176.686 177.584 -0.245 0.000 1.095 167 A CA -0.465 51.530 52.037 -0.070 0.000 0.791 167 A CB 1.043 19.928 19.000 -0.193 0.000 1.029 167 A HN 0.002 8.155 8.150 0.006 0.000 0.489 168 H N -1.551 117.306 119.070 -0.356 0.000 3.282 168 H HA -0.256 3.814 4.556 -0.809 0.000 0.242 168 H C 0.046 175.133 175.328 -0.401 0.000 0.880 168 H CA -0.347 55.276 56.048 -0.709 0.000 1.392 168 H CB -0.863 28.213 29.762 -1.143 0.000 1.525 168 H HN 0.033 8.224 8.280 -0.150 0.000 0.515 169 G N 3.186 111.786 108.800 -0.333 0.000 2.299 169 G HA2 -0.196 3.558 3.960 -0.343 0.000 0.256 169 G HA3 -0.196 3.567 3.960 -0.327 0.000 0.256 169 G C -0.341 174.426 174.900 -0.221 0.000 1.259 169 G CA 0.208 45.121 45.100 -0.312 0.000 0.943 169 G HN 0.033 8.140 8.290 -0.305 0.000 0.479 170 D N 1.762 122.048 120.400 -0.190 0.000 4.173 170 D HA -0.376 4.205 4.640 -0.099 0.000 0.206 170 D C -0.336 175.958 176.300 -0.010 0.000 1.143 170 D CA 2.408 56.345 54.000 -0.104 0.000 2.351 170 D CB -0.806 39.931 40.800 -0.105 0.000 1.180 170 D HN 0.237 8.469 8.370 -0.231 0.000 0.409 171 D N -0.240 120.163 120.400 0.004 0.000 2.559 171 D HA 0.285 5.040 4.640 0.191 0.000 0.250 171 D C -1.726 174.572 176.300 -0.003 0.000 1.135 171 D CA -1.423 52.623 54.000 0.078 0.000 0.955 171 D CB 2.426 43.236 40.800 0.016 0.000 1.442 171 D HN -0.114 8.166 8.370 -0.063 0.053 0.471 172 H N -0.217 118.693 119.070 -0.267 0.000 3.125 172 H HA -0.328 3.758 4.556 -0.784 0.000 0.310 172 H C -0.255 174.880 175.328 -0.322 0.000 0.980 172 H CA 1.990 57.761 56.048 -0.461 0.000 1.422 172 H CB 0.088 29.661 29.762 -0.315 0.000 1.432 172 H HN 0.388 8.780 8.280 0.187 0.000 0.577 173 A N 4.579 127.123 122.820 -0.459 0.000 1.544 173 A HA -0.058 4.285 4.320 0.038 0.000 0.206 173 A C -1.259 176.338 177.584 0.022 0.000 1.895 173 A CA 0.140 52.098 52.037 -0.131 0.000 1.585 173 A CB 1.201 20.133 19.000 -0.114 0.000 1.485 173 A HN 0.351 7.768 8.150 -1.221 0.000 0.342 174 F N -2.389 117.556 119.950 -0.009 0.000 2.111 174 F HA -0.303 4.206 4.527 -0.030 0.000 0.433 174 F C -1.000 174.773 175.800 -0.045 0.000 1.193 174 F CA 0.042 58.027 58.000 -0.025 0.000 1.413 174 F CB -1.568 37.423 39.000 -0.015 0.000 2.218 174 F HN 0.045 7.990 8.300 -0.592 0.000 0.736 175 D N 1.495 121.923 120.400 0.047 0.000 2.301 175 D HA -0.068 4.558 4.640 -0.024 0.000 0.206 175 D C 0.742 177.053 176.300 0.018 0.000 0.979 175 D CA 0.863 54.843 54.000 -0.033 0.000 0.874 175 D CB 0.913 41.590 40.800 -0.205 0.000 0.968 175 D HN 0.122 8.500 8.370 0.012 0.000 0.510 176 G N -1.106 107.730 108.800 0.060 0.000 2.661 176 G HA2 -0.220 3.887 3.960 0.055 0.000 0.292 176 G HA3 -0.220 3.784 3.960 0.072 0.000 0.292 176 G C -1.037 173.892 174.900 0.050 0.000 0.781 176 G CA 0.468 45.605 45.100 0.062 0.000 1.860 176 G HN -0.297 8.042 8.290 0.083 0.000 0.512 177 K N 1.282 121.705 120.400 0.038 0.000 4.854 177 K HA -0.362 3.972 4.320 0.023 0.000 0.338 177 K C -0.697 175.916 176.600 0.021 0.000 1.013 177 K CA 0.630 56.931 56.287 0.023 0.000 1.072 177 K CB -2.760 29.744 32.500 0.007 0.000 1.642 177 K HN -0.104 8.172 8.250 0.043 0.000 0.426 178 G N -0.456 108.363 108.800 0.032 0.000 4.571 178 G HA2 0.003 3.974 3.960 0.018 0.000 0.226 178 G HA3 0.003 3.991 3.960 0.047 0.000 0.226 178 G C -1.936 172.992 174.900 0.047 0.000 1.529 178 G CA 0.352 45.474 45.100 0.036 0.000 1.161 178 G HN 0.347 8.657 8.290 0.033 0.000 0.572 179 G N -1.485 107.333 108.800 0.030 0.000 3.645 179 G HA2 0.172 4.145 3.960 0.021 0.000 0.122 179 G HA3 0.172 4.140 3.960 0.013 0.000 0.122 179 G C -2.099 172.806 174.900 0.007 0.000 1.252 179 G CA 0.193 45.304 45.100 0.018 0.000 1.225 179 G HN -0.352 7.954 8.290 0.026 0.000 0.541 180 I N 0.281 120.858 120.570 0.012 0.000 2.913 180 I HA 0.230 4.402 4.170 0.003 0.000 0.302 180 I C -0.445 175.693 176.117 0.034 0.000 1.246 180 I CA -0.684 60.620 61.300 0.007 0.000 1.010 180 I CB 2.411 40.396 38.000 -0.025 0.000 1.259 180 I HN -0.009 8.214 8.210 0.020 0.000 0.434 181 L N 1.762 122.991 121.223 0.011 0.000 1.933 181 L HA -0.138 4.358 4.340 0.016 -0.147 0.220 181 L C 0.131 176.986 176.870 -0.025 0.000 1.078 181 L CA 1.656 56.495 54.840 -0.000 0.000 0.773 181 L CB -0.195 41.859 42.059 -0.008 0.000 0.890 181 L HN 0.232 8.463 8.230 0.002 0.000 0.434 182 A N -5.951 116.790 122.820 -0.131 0.000 2.311 182 A HA 0.010 4.163 4.320 -0.278 0.000 0.334 182 A C -0.789 176.711 177.584 -0.140 0.000 1.139 182 A CA -1.166 50.703 52.037 -0.281 0.000 0.830 182 A CB 1.530 20.129 19.000 -0.669 0.000 1.234 182 A HN -0.521 7.548 8.150 -0.135 0.000 0.483 183 H N 0.764 119.736 119.070 -0.163 0.000 2.929 183 H HA -0.204 4.513 4.556 0.268 0.000 0.358 183 H C -1.251 174.095 175.328 0.030 0.000 1.111 183 H CA 1.218 57.327 56.048 0.101 0.000 1.409 183 H CB 1.364 31.210 29.762 0.139 0.000 1.373 183 H HN 0.120 8.252 8.280 -0.247 0.000 0.610 184 A N 2.524 125.191 122.820 -0.256 0.000 2.452 184 A HA 0.052 4.339 4.320 -0.055 0.000 0.285 184 A C -1.893 175.673 177.584 -0.031 0.000 1.209 184 A CA -0.397 51.468 52.037 -0.286 0.000 0.940 184 A CB 2.196 20.725 19.000 -0.786 0.000 1.440 184 A HN 0.193 7.886 8.150 -0.761 0.000 0.480 185 F N -6.009 113.994 119.950 0.088 0.000 2.177 185 F HA -0.387 4.170 4.527 0.050 0.000 0.339 185 F C -0.418 175.457 175.800 0.125 0.000 1.260 185 F CA 0.312 58.364 58.000 0.086 0.000 0.998 185 F CB -0.279 38.769 39.000 0.079 0.000 4.007 185 F HN 0.100 8.079 8.300 -0.535 0.000 0.261 186 G N -1.670 107.283 108.800 0.256 0.000 3.107 186 G HA2 0.388 4.855 3.960 0.206 0.000 0.232 186 G HA3 0.388 4.441 3.960 0.156 0.000 0.232 186 G C -2.674 172.276 174.900 0.083 0.000 1.339 186 G CA -1.457 43.748 45.100 0.174 0.000 1.033 186 G HN 0.209 8.646 8.290 0.246 0.000 0.567 187 P HA -0.096 4.564 4.420 0.001 -0.240 0.267 187 P C -0.751 176.418 177.300 -0.219 0.000 1.328 187 P CA -0.798 62.301 63.100 -0.003 0.000 0.990 187 P CB -1.163 30.590 31.700 0.089 0.000 1.168 188 G N 4.809 113.410 108.800 -0.331 0.000 2.542 188 G HA2 -0.206 3.492 3.960 -0.436 0.000 0.391 188 G HA3 -0.206 2.835 3.960 -1.531 0.000 0.391 188 G C -0.832 173.765 174.900 -0.505 0.000 1.551 188 G CA -0.387 44.301 45.100 -0.687 0.000 0.946 188 G HN -0.576 7.602 8.290 -0.186 0.000 0.662 189 S N 2.169 117.687 115.700 -0.302 0.000 2.260 189 S HA -0.310 4.086 4.470 -0.122 0.000 0.243 189 S C 0.963 175.459 174.600 -0.173 0.000 1.065 189 S CA 1.609 59.701 58.200 -0.180 0.000 2.199 189 S CB -0.416 62.696 63.200 -0.147 0.000 1.307 189 S HN 0.371 8.533 8.310 -0.246 0.000 0.497 190 G N 2.273 110.957 108.800 -0.192 0.000 3.197 190 G HA2 0.078 3.845 3.960 -0.321 0.000 0.257 190 G HA3 0.078 3.845 3.960 -0.321 0.000 0.257 190 G C -1.300 173.524 174.900 -0.126 0.000 0.835 190 G CA -0.715 44.237 45.100 -0.248 0.000 2.001 190 G HN -0.180 7.953 8.290 -0.176 0.052 0.625 191 I N -1.751 118.750 120.570 -0.115 0.000 9.119 191 I HA -0.394 3.731 4.170 -0.074 0.000 0.126 191 I C 1.195 177.279 176.117 -0.055 0.000 1.866 191 I CA 0.356 61.610 61.300 -0.075 0.000 2.042 191 I CB -0.019 37.942 38.000 -0.064 0.000 3.955 191 I HN -0.431 7.631 8.210 -0.130 0.070 0.171 192 G N 4.002 112.776 108.800 -0.044 0.000 2.476 192 G HA2 -0.335 3.607 3.960 -0.030 0.000 0.218 192 G HA3 -0.335 3.827 3.960 -0.020 -0.214 0.218 192 G C -0.520 174.379 174.900 -0.002 0.000 1.164 192 G CA 1.856 46.941 45.100 -0.025 0.000 0.768 192 G HN 0.583 8.846 8.290 -0.045 0.000 0.560 193 G N -1.756 107.038 108.800 -0.011 0.000 2.213 193 G HA2 -0.069 3.987 3.960 0.025 0.000 0.249 193 G HA3 -0.069 3.908 3.960 0.029 0.000 0.249 193 G C -2.749 172.120 174.900 -0.052 0.000 2.618 193 G CA -0.468 44.633 45.100 0.001 0.000 0.788 193 G HN -0.610 7.661 8.290 -0.031 0.000 0.498 194 D N 2.206 122.525 120.400 -0.135 0.000 2.303 194 D HA 0.333 5.013 4.640 -0.147 -0.128 0.236 194 D C -2.007 174.082 176.300 -0.352 0.000 1.068 194 D CA -1.458 52.404 54.000 -0.230 0.000 0.830 194 D CB 1.760 42.397 40.800 -0.272 0.000 1.109 194 D HN -0.082 8.208 8.370 -0.133 0.000 0.496 195 A N 2.746 125.368 122.820 -0.330 0.000 2.293 195 A HA 0.274 4.350 4.320 -0.406 0.000 0.312 195 A C -1.119 175.928 177.584 -0.896 0.000 1.309 195 A CA -1.558 50.172 52.037 -0.510 0.000 0.839 195 A CB 1.723 20.493 19.000 -0.382 0.000 1.155 195 A HN 0.134 8.131 8.150 -0.256 0.000 0.501 196 H N 3.945 122.663 119.070 -0.587 0.000 2.620 196 H HA 0.097 4.423 4.556 -0.510 -0.076 0.313 196 H C -2.081 172.980 175.328 -0.445 0.000 1.075 196 H CA -0.921 54.844 56.048 -0.471 0.000 1.397 196 H CB -0.169 29.510 29.762 -0.138 0.000 1.446 196 H HN 0.101 8.073 8.280 -0.514 0.000 0.493 197 F N 2.901 122.883 119.950 0.054 0.000 2.523 197 F HA 0.167 4.770 4.527 -0.144 -0.162 0.329 197 F C -0.473 175.269 175.800 -0.097 0.000 1.061 197 F CA -2.044 55.927 58.000 -0.049 0.000 0.967 197 F CB 2.442 41.459 39.000 0.028 0.000 1.218 197 F HN -0.170 7.988 8.300 -0.238 0.000 0.480 198 D N -1.756 118.572 120.400 -0.121 0.000 4.353 198 D HA -0.328 3.991 4.640 -0.535 0.000 0.242 198 D C -1.201 175.042 176.300 -0.095 0.000 1.063 198 D CA 1.607 55.365 54.000 -0.403 0.000 1.224 198 D CB 0.248 40.529 40.800 -0.866 0.000 0.831 198 D HN 0.634 8.937 8.370 -0.112 0.000 0.405 199 E N 2.174 122.356 120.200 -0.030 0.000 2.926 199 E HA 0.095 4.478 4.350 0.056 0.000 0.232 199 E C -1.759 174.860 176.600 0.032 0.000 1.095 199 E CA 1.434 57.864 56.400 0.050 0.000 1.755 199 E CB 2.576 32.358 29.700 0.135 0.000 2.411 199 E HN 0.370 8.684 8.360 -0.076 0.000 1.046 200 D N -4.207 116.200 120.400 0.011 0.000 2.651 200 D HA 0.121 4.765 4.640 0.008 0.000 0.280 200 D C -0.230 176.058 176.300 -0.020 0.000 1.496 200 D CA 0.306 54.308 54.000 0.003 0.000 0.792 200 D CB 0.364 41.172 40.800 0.014 0.000 1.144 200 D HN 0.005 8.373 8.370 -0.004 0.000 0.470 201 E N -1.698 118.476 120.200 -0.042 0.000 3.001 201 E HA 0.101 4.425 4.350 -0.043 0.000 0.211 201 E C -1.164 175.440 176.600 0.006 0.000 1.026 201 E CA -0.455 55.904 56.400 -0.068 0.000 1.614 201 E CB 0.788 30.382 29.700 -0.177 0.000 1.672 201 E HN -0.640 7.692 8.360 -0.047 0.000 0.869 202 F N -1.881 117.878 119.950 -0.320 0.000 2.149 202 F HA -0.361 4.095 4.527 -0.719 -0.361 0.381 202 F C -1.349 174.260 175.800 -0.317 0.000 1.228 202 F CA 0.486 58.236 58.000 -0.416 0.000 1.167 202 F CB 0.303 39.184 39.000 -0.199 0.000 3.604 202 F HN -0.366 7.825 8.300 -0.183 0.000 0.451 203 W N 3.870 124.834 121.300 -0.560 0.000 2.659 203 W HA -0.050 4.480 4.660 -0.216 0.000 0.342 203 W C -0.453 176.049 176.519 -0.029 0.000 1.287 203 W CA -0.179 56.981 57.345 -0.308 0.000 1.460 203 W CB -1.090 28.130 29.460 -0.400 0.000 1.503 203 W HN -0.034 7.123 8.180 -1.830 -0.075 0.483 204 T N 3.919 118.585 114.554 0.188 0.000 2.804 204 T HA 0.367 4.868 4.350 0.252 0.000 0.272 204 T C -0.864 173.918 174.700 0.137 0.000 0.986 204 T CA -1.707 60.509 62.100 0.193 0.000 0.999 204 T CB 1.544 70.510 68.868 0.163 0.000 1.307 204 T HN -0.271 8.029 8.240 0.099 0.000 0.586 205 T N 0.468 115.105 114.554 0.138 0.000 2.908 205 T HA -0.231 4.222 4.350 0.172 0.000 0.325 205 T C 1.852 176.645 174.700 0.154 0.000 1.092 205 T CA -0.516 61.673 62.100 0.147 0.000 1.125 205 T CB 1.258 70.197 68.868 0.117 0.000 1.016 205 T HN 0.034 8.356 8.240 0.136 0.000 0.550 206 H N 3.223 122.328 119.070 0.059 0.000 2.489 206 H HA -0.172 4.426 4.556 0.069 0.000 0.295 206 H C 0.340 175.735 175.328 0.113 0.000 1.082 206 H CA 2.543 58.632 56.048 0.068 0.000 1.295 206 H CB 0.240 30.020 29.762 0.031 0.000 1.380 206 H HN 0.412 8.907 8.280 0.359 0.000 0.548 207 S N -2.557 113.230 115.700 0.146 0.000 2.506 207 S HA 0.024 4.385 4.470 -0.183 0.000 0.245 207 S C -0.865 173.764 174.600 0.048 0.000 1.088 207 S CA -0.033 58.151 58.200 -0.026 0.000 1.099 207 S CB 0.249 63.393 63.200 -0.094 0.000 0.805 207 S HN -0.780 7.578 8.310 0.148 0.041 0.461 208 G N -0.459 108.458 108.800 0.195 0.000 3.214 208 G HA2 0.286 4.345 3.960 0.165 0.000 0.188 208 G HA3 0.286 4.324 3.960 0.131 0.000 0.188 208 G C -0.316 174.716 174.900 0.220 0.000 1.126 208 G CA -0.981 44.230 45.100 0.185 0.000 0.796 208 G HN -0.624 7.725 8.290 0.233 0.081 0.631 209 G N 1.228 110.089 108.800 0.101 0.000 2.771 209 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.214 209 G HA3 -0.272 3.678 3.960 -0.018 0.000 0.214 209 G C 0.053 174.834 174.900 -0.197 0.000 1.331 209 G CA 1.341 46.429 45.100 -0.019 0.000 0.812 209 G HN 0.273 8.621 8.290 0.097 0.000 0.628 210 T N 4.572 119.031 114.554 -0.157 0.000 2.727 210 T HA -0.034 4.079 4.350 -0.394 0.000 0.298 210 T C -0.559 174.044 174.700 -0.161 0.000 0.942 210 T CA 0.368 62.327 62.100 -0.235 0.000 0.997 210 T CB 0.411 69.152 68.868 -0.213 0.000 0.917 210 T HN -0.696 7.505 8.240 -0.066 0.000 0.487 211 N N 8.930 127.499 118.700 -0.218 0.000 2.892 211 N HA -0.071 4.544 4.740 -0.208 0.000 0.300 211 N C -0.097 175.120 175.510 -0.487 0.000 1.211 211 N CA -0.770 52.123 53.050 -0.261 0.000 1.158 211 N CB -1.889 36.522 38.487 -0.126 0.000 1.455 211 N HN 0.158 8.360 8.380 -0.298 0.000 0.524 212 L N -0.874 120.102 121.223 -0.412 0.000 5.820 212 L HA -0.419 3.858 4.340 -0.106 0.000 0.267 212 L C 0.163 176.869 176.870 -0.274 0.000 1.167 212 L CA 1.926 56.563 54.840 -0.338 0.000 1.356 212 L CB 0.056 41.751 42.059 -0.608 0.000 2.143 212 L HN -0.121 7.910 8.230 -0.258 0.045 0.883 213 F N -3.364 116.451 119.950 -0.224 0.000 2.408 213 F HA -0.177 4.199 4.527 -0.252 0.000 0.300 213 F C 1.298 176.898 175.800 -0.333 0.000 1.090 213 F CA 2.053 59.893 58.000 -0.268 0.000 1.427 213 F CB -0.379 38.468 39.000 -0.256 0.000 1.070 213 F HN 0.172 8.529 8.300 0.095 0.000 0.549 214 L N 1.729 122.309 121.223 -1.071 0.000 2.081 214 L HA -0.403 3.312 4.340 -1.041 0.000 0.212 214 L C 2.189 178.808 176.870 -0.418 0.000 1.080 214 L CA 3.084 57.406 54.840 -0.864 0.000 0.754 214 L CB -1.681 39.933 42.059 -0.742 0.000 0.893 214 L HN -0.141 7.274 8.230 -1.261 0.059 0.433 215 T N 0.301 114.656 114.554 -0.331 0.000 2.822 215 T HA -0.444 3.872 4.350 -0.057 0.000 0.270 215 T C 1.204 175.771 174.700 -0.221 0.000 1.064 215 T CA 4.475 66.455 62.100 -0.200 0.000 1.131 215 T CB -0.361 68.346 68.868 -0.268 0.000 0.858 215 T HN -0.491 7.503 8.240 -0.390 0.011 0.483 216 A N 1.205 123.785 122.820 -0.400 0.000 1.948 216 A HA -0.284 3.631 4.320 -0.674 0.000 0.220 216 A C 1.829 179.162 177.584 -0.419 0.000 1.177 216 A CA 3.145 54.850 52.037 -0.553 0.000 0.636 216 A CB -1.000 17.601 19.000 -0.664 0.000 0.815 216 A HN -0.000 7.737 8.150 -0.408 0.168 0.449 217 V N -0.908 118.777 119.914 -0.382 0.000 2.231 217 V HA -0.522 3.257 4.120 -0.567 0.000 0.248 217 V C 2.048 177.695 176.094 -0.745 0.000 1.054 217 V CA 4.388 66.386 62.300 -0.502 0.000 1.015 217 V CB -0.358 31.299 31.823 -0.277 0.000 0.638 217 V HN -0.207 7.664 8.190 -0.336 0.118 0.444 218 H N -2.760 116.155 119.070 -0.258 0.000 2.363 218 H HA -0.250 4.249 4.556 -0.095 0.000 0.301 218 H C 2.440 177.734 175.328 -0.058 0.000 1.074 218 H CA 3.514 59.495 56.048 -0.112 0.000 1.354 218 H CB -0.286 29.503 29.762 0.045 0.000 1.397 218 H HN -0.551 7.683 8.280 -0.077 0.000 0.516 219 E N 0.401 120.637 120.200 0.060 0.000 2.021 219 E HA -0.433 3.974 4.350 0.095 0.000 0.200 219 E C 2.338 178.988 176.600 0.083 0.000 1.015 219 E CA 3.437 59.888 56.400 0.085 0.000 0.824 219 E CB -0.170 29.587 29.700 0.095 0.000 0.762 219 E HN 0.281 8.653 8.360 0.021 0.000 0.454 220 I N -1.232 119.287 120.570 -0.085 0.000 2.530 220 I HA -0.242 3.875 4.170 -0.090 0.000 0.257 220 I C 1.073 176.995 176.117 -0.325 0.000 1.179 220 I CA 2.090 63.256 61.300 -0.223 0.000 1.440 220 I CB -0.130 37.599 38.000 -0.453 0.000 1.087 220 I HN 0.264 8.280 8.210 -0.133 0.114 0.440 221 G N -2.111 106.414 108.800 -0.458 0.000 2.462 221 G HA2 -0.352 3.505 3.960 -0.172 0.000 0.220 221 G HA3 -0.352 3.660 3.960 -0.007 -0.056 0.220 221 G C 1.735 176.726 174.900 0.152 0.000 1.121 221 G CA 2.170 47.181 45.100 -0.149 0.000 0.758 221 G HN -0.480 7.345 8.290 -0.479 0.178 0.559 222 H N 1.320 120.439 119.070 0.082 0.000 2.333 222 H HA -0.202 4.475 4.556 0.202 0.000 0.302 222 H C 2.007 177.430 175.328 0.158 0.000 1.075 222 H CA 3.947 60.083 56.048 0.147 0.000 1.348 222 H CB -0.032 29.801 29.762 0.119 0.000 1.393 222 H HN -0.240 8.242 8.280 0.392 0.034 0.509 223 S N 0.597 116.437 115.700 0.234 0.000 2.329 223 S HA -0.153 4.606 4.470 0.241 -0.145 0.215 223 S C 2.023 176.707 174.600 0.140 0.000 1.031 223 S CA 3.087 61.385 58.200 0.163 0.000 0.985 223 S CB 0.171 63.381 63.200 0.016 0.000 0.917 223 S HN -0.632 7.791 8.310 0.190 0.000 0.441 224 L N -0.086 121.202 121.223 0.109 0.000 1.971 224 L HA -0.299 4.132 4.340 0.151 0.000 0.215 224 L C 1.234 178.278 176.870 0.291 0.000 1.072 224 L CA 2.387 57.343 54.840 0.194 0.000 0.758 224 L CB 0.166 42.351 42.059 0.210 0.000 0.889 224 L HN 0.022 8.269 8.230 0.028 0.000 0.433 225 G N -7.152 101.887 108.800 0.397 0.000 3.234 225 G HA2 0.291 4.399 3.960 0.246 0.000 0.159 225 G HA3 0.291 4.475 3.960 0.373 0.000 0.159 225 G C -2.863 172.185 174.900 0.247 0.000 1.175 225 G CA -0.597 44.698 45.100 0.326 0.000 0.900 225 G HN -0.685 7.875 8.290 0.451 0.000 0.621 226 L N -1.409 119.939 121.223 0.208 0.000 3.474 226 L HA 0.180 4.618 4.340 0.163 0.000 0.376 226 L C -0.355 176.605 176.870 0.151 0.000 1.298 226 L CA 0.396 55.335 54.840 0.165 0.000 1.019 226 L CB 0.876 43.018 42.059 0.138 0.000 1.289 226 L HN 0.131 8.478 8.230 0.196 0.000 0.578 227 G N 0.188 109.070 108.800 0.136 0.000 3.102 227 G HA2 -0.162 3.847 3.960 0.081 0.000 0.264 227 G HA3 -0.162 3.827 3.960 0.048 0.000 0.264 227 G C -0.304 174.667 174.900 0.117 0.000 0.788 227 G CA 0.101 45.257 45.100 0.094 0.000 2.029 227 G HN 0.287 8.676 8.290 0.165 0.000 0.608 228 H N 4.856 123.921 119.070 -0.008 0.000 2.280 228 H HA -0.277 4.252 4.556 -0.046 0.000 0.294 228 H C 1.727 177.053 175.328 -0.003 0.000 1.064 228 H CA 3.000 59.033 56.048 -0.025 0.000 1.208 228 H CB 0.719 30.461 29.762 -0.033 0.000 1.365 228 H HN 0.000 8.375 8.280 0.249 0.055 0.511 229 S N -4.512 111.267 115.700 0.133 0.000 1.577 229 S HA -0.310 4.199 4.470 0.065 0.000 0.240 229 S C -0.578 174.051 174.600 0.048 0.000 0.755 229 S CA 1.944 60.187 58.200 0.072 0.000 1.398 229 S CB -0.306 62.931 63.200 0.062 0.000 1.552 229 S HN 0.333 8.746 8.310 0.172 0.000 0.510 230 S N 1.743 117.445 115.700 0.002 0.000 3.783 230 S HA -0.286 4.041 4.470 -0.239 0.000 0.360 230 S C -1.310 173.339 174.600 0.083 0.000 1.006 230 S CA 1.341 59.476 58.200 -0.108 0.000 1.115 230 S CB -0.383 62.715 63.200 -0.168 0.000 0.893 230 S HN 0.112 8.345 8.310 -0.006 0.073 0.475 231 D N 1.021 121.567 120.400 0.243 0.000 2.274 231 D HA 0.370 5.150 4.640 0.233 0.000 0.239 231 D C -1.989 174.541 176.300 0.383 0.000 1.104 231 D CA -2.260 51.901 54.000 0.269 0.000 0.840 231 D CB 2.435 43.318 40.800 0.139 0.000 1.100 231 D HN -0.077 8.415 8.370 0.203 0.000 0.477 232 P HA 0.101 4.012 4.420 -0.847 0.000 0.273 232 P C -1.088 176.120 177.300 -0.153 0.000 1.250 232 P CA -0.063 62.945 63.100 -0.154 0.000 0.793 232 P CB 0.632 32.317 31.700 -0.026 0.000 1.011 233 K N -5.108 115.136 120.400 -0.260 0.000 3.117 233 K HA -0.274 3.951 4.320 -0.159 0.000 0.269 233 K C -1.558 174.987 176.600 -0.092 0.000 1.098 233 K CA 0.532 56.732 56.287 -0.144 0.000 0.785 233 K CB -2.545 29.909 32.500 -0.076 0.000 1.242 233 K HN 0.639 8.633 8.250 -0.426 0.000 0.491 234 A N -3.523 119.230 122.820 -0.113 0.000 2.456 234 A HA 0.183 4.494 4.320 -0.015 0.000 0.294 234 A C -1.000 176.584 177.584 0.000 0.000 1.057 234 A CA -0.360 51.662 52.037 -0.026 0.000 0.623 234 A CB 1.135 20.146 19.000 0.019 0.000 1.338 234 A HN -0.657 7.347 8.150 -0.218 0.015 0.464 235 V N -3.913 116.048 119.914 0.077 0.000 3.217 235 V HA -0.099 4.056 4.120 0.059 0.000 0.264 235 V C 0.321 176.528 176.094 0.187 0.000 1.135 235 V CA 1.885 64.267 62.300 0.136 0.000 1.142 235 V CB 0.295 32.293 31.823 0.291 0.000 0.754 235 V HN 0.337 8.580 8.190 0.088 0.000 0.484 236 M N -2.843 116.856 119.600 0.164 0.000 2.192 236 M HA -0.245 4.319 4.480 0.139 0.000 0.259 236 M C 0.572 176.987 176.300 0.193 0.000 1.071 236 M CA 1.365 56.763 55.300 0.163 0.000 1.082 236 M CB -1.088 31.596 32.600 0.140 0.000 1.373 236 M HN -0.638 7.670 8.290 0.127 0.059 0.408 237 F N 0.240 120.177 119.950 -0.022 0.000 2.628 237 F HA -0.219 4.275 4.527 -0.055 0.000 0.346 237 F C -0.929 174.813 175.800 -0.097 0.000 1.188 237 F CA -0.588 57.376 58.000 -0.059 0.000 1.376 237 F CB -0.884 38.075 39.000 -0.069 0.000 1.104 237 F HN -0.874 7.619 8.300 0.371 0.030 0.616 238 P HA -0.121 4.088 4.420 -0.351 0.000 0.223 238 P C -1.369 175.919 177.300 -0.019 0.000 1.151 238 P CA 0.789 63.751 63.100 -0.231 0.000 0.787 238 P CB 0.290 31.797 31.700 -0.322 0.000 0.788 239 T N -1.272 113.292 114.554 0.017 0.000 2.899 239 T HA 0.020 4.393 4.350 0.039 0.000 0.284 239 T C -0.742 173.901 174.700 -0.095 0.000 1.004 239 T CA -1.211 60.879 62.100 -0.017 0.000 1.043 239 T CB 0.959 69.776 68.868 -0.084 0.000 1.013 239 T HN -0.642 7.593 8.240 0.061 0.042 0.518 240 Y N -1.046 119.158 120.300 -0.160 0.000 2.544 240 Y HA -0.112 4.188 4.550 -0.416 0.000 0.330 240 Y C -0.719 174.902 175.900 -0.466 0.000 1.136 240 Y CA -0.283 57.604 58.100 -0.354 0.000 1.417 240 Y CB -0.025 38.225 38.460 -0.350 0.000 1.229 240 Y HN -0.179 8.145 8.280 0.073 0.000 0.532 241 K N 5.821 125.904 120.400 -0.529 0.000 2.293 241 K HA 0.147 4.213 4.320 -0.422 0.000 0.267 241 K C -0.386 176.055 176.600 -0.265 0.000 1.010 241 K CA -1.233 54.822 56.287 -0.385 0.000 0.875 241 K CB 1.654 34.036 32.500 -0.196 0.000 1.106 241 K HN 0.070 7.862 8.250 -0.763 0.000 0.450 242 Y N 3.232 123.507 120.300 -0.041 0.000 2.757 242 Y HA -0.140 4.436 4.550 0.044 0.000 0.344 242 Y C 0.412 176.337 175.900 0.042 0.000 1.263 242 Y CA 1.404 59.519 58.100 0.025 0.000 1.493 242 Y CB 0.342 38.825 38.460 0.038 0.000 1.342 242 Y HN 0.125 8.246 8.280 -0.264 0.000 0.627 243 V N 1.593 121.644 119.914 0.229 0.000 2.809 243 V HA -0.011 4.217 4.120 0.179 0.000 0.290 243 V C -1.671 174.531 176.094 0.180 0.000 1.305 243 V CA -0.927 61.489 62.300 0.194 0.000 0.939 243 V CB 2.157 34.120 31.823 0.233 0.000 1.081 243 V HN -0.019 8.317 8.190 0.243 0.000 0.439 244 D N 6.525 127.020 120.400 0.158 0.000 2.450 244 D HA 0.074 4.806 4.640 0.154 0.000 0.247 244 D C 1.410 177.789 176.300 0.132 0.000 1.162 244 D CA 0.651 54.728 54.000 0.129 0.000 0.879 244 D CB 0.765 41.610 40.800 0.074 0.000 1.163 244 D HN 0.059 8.513 8.370 0.140 0.000 0.472 245 I N 4.160 124.793 120.570 0.105 0.000 2.315 245 I HA -0.422 3.749 4.170 0.001 0.000 0.251 245 I C 0.614 176.821 176.117 0.150 0.000 1.125 245 I CA 2.871 64.216 61.300 0.074 0.000 1.392 245 I CB 0.503 38.537 38.000 0.057 0.000 1.065 245 I HN 0.375 8.659 8.210 0.124 0.000 0.424 246 N N -1.734 117.031 118.700 0.108 0.000 2.106 246 N HA -0.185 4.622 4.740 0.112 0.000 0.188 246 N C 1.147 176.730 175.510 0.122 0.000 1.029 246 N CA 2.608 55.720 53.050 0.103 0.000 0.848 246 N CB -0.715 37.808 38.487 0.060 0.000 1.007 246 N HN 0.098 8.490 8.380 0.072 0.031 0.423 247 T N -2.206 112.421 114.554 0.122 0.000 3.235 247 T HA 0.024 4.423 4.350 0.082 0.000 0.251 247 T C -0.401 174.393 174.700 0.157 0.000 1.060 247 T CA -0.752 61.413 62.100 0.109 0.000 0.949 247 T CB -0.012 68.906 68.868 0.082 0.000 1.020 247 T HN -0.732 7.498 8.240 0.115 0.078 0.564 248 F N 5.262 125.235 119.950 0.038 0.000 2.612 248 F HA -0.263 4.289 4.527 0.043 0.000 0.389 248 F C -0.815 175.008 175.800 0.038 0.000 1.055 248 F CA 1.685 59.707 58.000 0.036 0.000 1.232 248 F CB 0.140 39.152 39.000 0.020 0.000 1.044 248 F HN -0.792 7.477 8.300 0.306 0.214 0.560 249 R N 5.506 125.801 120.500 -0.342 0.000 2.824 249 R HA 0.087 3.960 4.340 -0.778 0.000 0.267 249 R C -2.166 174.016 176.300 -0.196 0.000 1.035 249 R CA -1.016 54.822 56.100 -0.436 0.000 0.887 249 R CB 2.206 32.387 30.300 -0.199 0.000 1.262 249 R HN -0.000 8.309 8.270 0.065 0.000 0.487 250 L N 1.485 122.595 121.223 -0.189 0.000 2.325 250 L HA 0.346 4.690 4.340 0.006 0.000 0.278 250 L C -0.203 176.634 176.870 -0.055 0.000 1.023 250 L CA -0.755 54.044 54.840 -0.067 0.000 0.811 250 L CB 1.383 43.397 42.059 -0.076 0.000 1.249 250 L HN 0.254 8.329 8.230 -0.258 0.000 0.431 251 S N 3.172 118.863 115.700 -0.015 0.000 2.686 251 S HA 0.103 4.558 4.470 -0.025 0.000 0.270 251 S C -0.779 173.803 174.600 -0.031 0.000 1.194 251 S CA -0.457 57.733 58.200 -0.016 0.000 0.990 251 S CB 1.649 64.855 63.200 0.009 0.000 1.029 251 S HN 0.038 8.359 8.310 0.017 0.000 0.560 252 A N 0.533 123.338 122.820 -0.025 0.000 2.407 252 A HA -0.237 4.056 4.320 -0.044 0.000 0.257 252 A C 0.863 178.428 177.584 -0.031 0.000 1.131 252 A CA 1.623 53.641 52.037 -0.031 0.000 0.803 252 A CB -0.195 18.793 19.000 -0.020 0.000 1.083 252 A HN 0.194 8.333 8.150 -0.018 0.000 0.512 253 D N -2.736 117.644 120.400 -0.034 0.000 4.173 253 D HA -0.393 4.230 4.640 -0.028 0.000 0.206 253 D C 1.482 177.747 176.300 -0.060 0.000 1.143 253 D CA 2.939 56.920 54.000 -0.031 0.000 2.351 253 D CB -1.236 39.561 40.800 -0.006 0.000 1.180 253 D HN 0.174 8.522 8.370 -0.035 0.000 0.409 254 D N 1.121 121.481 120.400 -0.066 0.000 2.190 254 D HA -0.313 4.263 4.640 -0.107 0.000 0.200 254 D C 2.158 178.313 176.300 -0.243 0.000 0.992 254 D CA 3.178 57.099 54.000 -0.130 0.000 0.854 254 D CB 0.093 40.835 40.800 -0.098 0.000 0.936 254 D HN -0.046 8.249 8.370 -0.038 0.053 0.462 255 I N -3.656 116.801 120.570 -0.189 0.000 2.361 255 I HA -0.424 3.577 4.170 -0.282 0.000 0.251 255 I C 1.710 177.719 176.117 -0.181 0.000 1.133 255 I CA 2.367 63.544 61.300 -0.204 0.000 1.413 255 I CB -0.848 37.075 38.000 -0.129 0.000 1.073 255 I HN -0.746 7.362 8.210 -0.131 0.023 0.424 256 R N -2.242 118.180 120.500 -0.130 0.000 2.265 256 R HA 0.040 4.324 4.340 -0.093 0.000 0.194 256 R C 1.302 177.546 176.300 -0.093 0.000 0.931 256 R CA 0.874 56.917 56.100 -0.095 0.000 1.032 256 R CB 0.884 31.150 30.300 -0.058 0.000 0.980 256 R HN -0.037 8.023 8.270 -0.113 0.141 0.497 257 G N -1.360 107.374 108.800 -0.111 0.000 2.498 257 G HA2 -0.114 3.825 3.960 -0.034 0.000 0.219 257 G HA3 -0.114 3.803 3.960 -0.072 0.000 0.219 257 G C 0.299 175.149 174.900 -0.083 0.000 1.119 257 G CA 1.386 46.441 45.100 -0.076 0.000 0.766 257 G HN -0.012 8.082 8.290 -0.131 0.118 0.552 258 I N -4.373 116.093 120.570 -0.174 0.000 4.124 258 I HA 0.046 4.193 4.170 -0.038 0.000 0.311 258 I C -1.000 175.066 176.117 -0.085 0.000 1.259 258 I CA -1.469 59.739 61.300 -0.154 0.000 1.315 258 I CB 0.377 38.114 38.000 -0.438 0.000 1.223 258 I HN -0.918 7.098 8.210 -0.228 0.058 0.441 259 Q N 2.042 121.778 119.800 -0.107 0.000 2.239 259 Q HA -0.250 4.087 4.340 -0.037 -0.020 0.286 259 Q C -0.206 175.785 176.000 -0.015 0.000 1.102 259 Q CA 1.554 57.325 55.803 -0.053 0.000 0.936 259 Q CB -0.072 28.629 28.738 -0.061 0.000 1.127 259 Q HN -0.653 7.449 8.270 -0.153 0.077 0.380 260 S N 1.472 117.179 115.700 0.012 0.000 3.766 260 S HA -0.314 4.175 4.470 0.031 0.000 0.416 260 S C -1.296 173.328 174.600 0.040 0.000 0.902 260 S CA 0.425 58.638 58.200 0.022 0.000 1.283 260 S CB -0.253 62.949 63.200 0.004 0.000 0.891 260 S HN 0.334 8.656 8.310 0.020 0.000 0.556 261 L N 1.872 123.140 121.223 0.076 0.000 2.272 261 L HA 0.079 4.476 4.340 0.093 0.000 0.289 261 L C -0.309 176.689 176.870 0.213 0.000 1.032 261 L CA -0.323 54.590 54.840 0.121 0.000 0.810 261 L CB 0.491 42.629 42.059 0.132 0.000 1.205 261 L HN -0.172 8.106 8.230 0.081 0.000 0.422 262 Y N 3.389 123.706 120.300 0.029 0.000 3.477 262 Y HA -0.354 4.210 4.550 0.024 0.000 0.216 262 Y C -1.254 174.657 175.900 0.019 0.000 1.296 262 Y CA 0.377 58.493 58.100 0.028 0.000 1.535 262 Y CB -1.597 36.887 38.460 0.041 0.000 1.482 262 Y HN 0.464 8.817 8.280 0.122 0.000 0.597 263 G N 0.000 108.836 108.800 0.060 0.000 5.446 263 G HA2 0.000 nan 3.960 nan 0.000 0.244 263 G HA3 0.000 3.986 3.960 0.044 0.000 0.244 263 G CA 0.000 45.124 45.100 0.040 0.000 0.502 263 G HN 0.000 8.303 8.290 0.022 0.000 0.925