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 2jvb_1_A DATA FIRST_RESID 100 DATA SEQUENCE KKSIPVRGAA IFNENLSKIL LVQGTESDSW SFPRGKISKD ENDIDCCIRE DATA SEQUENCE VKEEIGFDLT DYIDDNQFIE RNIQGKNYKI FLISGVSEVF NFKPQVRNEI DATA SEQUENCE DKIEWFDFKK ISKTMYKSNI KYYLINSMMR PLSMWLRHQR QIKNED 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 100 K HA 0.000 4.327 4.320 0.011 0.000 0.191 100 K C 0.000 176.606 176.600 0.009 0.000 0.988 100 K CA 0.000 56.293 56.287 0.010 0.000 0.838 100 K CB 0.000 32.508 32.500 0.013 0.000 1.064 101 K N 2.274 122.678 120.400 0.007 0.000 2.250 101 K HA 0.093 4.416 4.320 0.005 0.000 0.280 101 K C -0.464 176.136 176.600 -0.001 0.000 1.098 101 K CA 0.022 56.311 56.287 0.004 0.000 0.916 101 K CB 0.076 32.578 32.500 0.004 0.000 1.209 101 K HN 0.103 8.357 8.250 0.008 0.000 0.461 102 S N 3.129 118.827 115.700 -0.003 0.000 2.527 102 S HA 0.076 4.543 4.470 -0.006 0.000 0.227 102 S C -0.638 173.955 174.600 -0.011 0.000 1.059 102 S CA 0.944 59.141 58.200 -0.006 0.000 0.919 102 S CB 0.988 64.186 63.200 -0.004 0.000 0.805 102 S HN 0.568 8.878 8.310 -0.001 0.000 0.500 103 I N 3.372 123.935 120.570 -0.013 0.000 2.390 103 I HA 0.343 4.499 4.170 -0.023 0.000 0.283 103 I C -2.762 173.337 176.117 -0.030 0.000 1.016 103 I CA -3.061 58.227 61.300 -0.021 0.000 1.151 103 I CB 1.852 39.841 38.000 -0.019 0.000 1.293 103 I HN -0.614 7.591 8.210 -0.009 0.000 0.458 104 P HA 0.218 4.610 4.420 -0.046 0.000 0.279 104 P C -1.999 175.254 177.300 -0.079 0.000 1.239 104 P CA -0.656 62.413 63.100 -0.052 0.000 0.789 104 P CB 0.914 32.585 31.700 -0.049 0.000 0.933 105 V N 1.247 121.095 119.914 -0.111 0.000 2.789 105 V HA 0.571 4.790 4.120 -0.159 -0.194 0.311 105 V C -1.265 174.688 176.094 -0.235 0.000 1.073 105 V CA -1.490 60.698 62.300 -0.186 0.000 0.921 105 V CB 3.355 35.032 31.823 -0.243 0.000 1.009 105 V HN 0.103 8.234 8.190 -0.097 0.000 0.426 106 R N 5.277 125.631 120.500 -0.243 0.000 2.698 106 R HA 0.721 5.109 4.340 -0.211 -0.175 0.275 106 R C -1.792 174.388 176.300 -0.200 0.000 1.001 106 R CA -1.679 54.302 56.100 -0.198 0.000 0.896 106 R CB 4.844 35.088 30.300 -0.093 0.000 1.218 106 R HN 0.420 8.558 8.270 -0.220 0.000 0.462 107 G N 0.638 109.365 108.800 -0.123 0.000 2.714 107 G HA2 0.856 4.927 3.960 -0.031 0.000 0.292 107 G HA3 0.856 4.864 3.960 0.096 0.010 0.292 107 G C -3.222 171.679 174.900 0.000 0.000 1.308 107 G CA -1.392 43.700 45.100 -0.014 0.000 0.964 107 G HN 0.901 9.025 8.290 -0.078 0.120 0.484 108 A N -1.831 120.958 122.820 -0.052 0.000 2.343 108 A HA 0.673 4.923 4.320 -0.117 0.000 0.308 108 A C -2.266 174.907 177.584 -0.686 0.000 1.092 108 A CA -1.538 50.384 52.037 -0.192 0.000 0.751 108 A CB 2.697 21.630 19.000 -0.112 0.000 1.203 108 A HN -0.388 7.768 8.150 0.011 0.000 0.452 109 A N 5.059 127.343 122.820 -0.893 0.000 2.267 109 A HA 0.496 2.211 4.320 -4.342 0.000 0.315 109 A C -2.093 174.704 177.584 -1.311 0.000 1.297 109 A CA -1.551 49.324 52.037 -1.938 0.000 0.865 109 A CB 1.729 20.041 19.000 -1.147 0.000 1.165 109 A HN -0.216 7.670 8.150 -0.440 0.000 0.513 110 I N 1.233 121.122 120.570 -1.135 0.000 2.441 110 I HA 0.738 4.844 4.170 -0.412 -0.184 0.295 110 I C -1.001 174.763 176.117 -0.589 0.000 0.994 110 I CA -3.568 57.378 61.300 -0.590 0.000 1.144 110 I CB 0.921 38.752 38.000 -0.282 0.000 1.314 110 I HN 0.093 7.598 8.210 -1.176 0.000 0.445 111 F N 1.690 121.714 119.950 0.124 0.000 2.556 111 F HA 0.506 5.329 4.527 0.325 -0.101 0.327 111 F C 0.116 176.074 175.800 0.263 0.000 1.059 111 F CA -2.343 55.794 58.000 0.229 0.000 0.953 111 F CB 2.546 41.645 39.000 0.165 0.000 1.227 111 F HN -0.304 8.246 8.300 0.417 0.000 0.478 112 N N -0.264 118.769 118.700 0.557 0.000 2.231 112 N HA -0.215 4.833 4.740 0.514 0.000 0.223 112 N C 1.777 177.421 175.510 0.223 0.000 1.329 112 N CA 0.090 53.373 53.050 0.387 0.000 0.889 112 N CB 0.688 39.270 38.487 0.158 0.000 1.125 112 N HN -0.324 8.424 8.380 0.614 0.000 0.447 113 E N -1.816 118.453 120.200 0.115 0.000 2.204 113 E HA -0.366 4.125 4.350 0.089 -0.087 0.195 113 E C 0.509 177.142 176.600 0.055 0.000 0.990 113 E CA 2.261 58.705 56.400 0.074 0.000 0.821 113 E CB -0.415 29.305 29.700 0.034 0.000 0.750 113 E HN 0.428 9.185 8.360 0.073 -0.353 0.477 114 N N -2.424 116.300 118.700 0.040 0.000 2.398 114 N HA -0.043 4.706 4.740 0.014 0.000 0.188 114 N C -0.274 175.259 175.510 0.038 0.000 1.122 114 N CA -0.476 52.587 53.050 0.023 0.000 0.866 114 N CB 0.494 38.980 38.487 -0.002 0.000 0.970 114 N HN -0.272 8.101 8.380 0.030 0.025 0.462 115 L N -3.432 117.842 121.223 0.084 0.000 3.829 115 L HA -0.370 4.076 4.340 0.178 0.000 0.440 115 L C -1.424 175.482 176.870 0.060 0.000 1.192 115 L CA 0.760 55.645 54.840 0.076 0.000 0.848 115 L CB -2.685 39.350 42.059 -0.040 0.000 1.744 115 L HN -0.410 7.679 8.230 0.119 0.213 0.920 116 S N -3.958 111.808 115.700 0.110 0.000 2.632 116 S HA 0.015 4.523 4.470 0.062 0.000 0.237 116 S C -1.091 173.627 174.600 0.196 0.000 1.037 116 S CA -0.099 58.162 58.200 0.101 0.000 1.009 116 S CB 0.580 63.815 63.200 0.058 0.000 0.974 116 S HN -0.731 7.883 8.310 0.134 -0.223 0.544 117 K N -1.263 119.304 120.400 0.278 0.000 2.482 117 K HA 0.251 4.807 4.320 0.394 0.000 0.257 117 K C -1.573 175.352 176.600 0.541 0.000 0.969 117 K CA -1.573 54.948 56.287 0.389 0.000 0.842 117 K CB 3.735 36.410 32.500 0.292 0.000 1.359 117 K HN -0.672 7.844 8.250 0.282 -0.097 0.441 118 I N -0.209 120.676 120.570 0.524 0.000 2.460 118 I HA 0.232 4.638 4.170 0.393 0.000 0.298 118 I C -1.768 174.440 176.117 0.151 0.000 0.989 118 I CA -2.948 58.583 61.300 0.384 0.000 1.173 118 I CB 1.570 39.776 38.000 0.343 0.000 1.338 118 I HN 0.180 8.690 8.210 0.500 0.000 0.456 119 L N 6.343 127.492 121.223 -0.124 0.000 2.262 119 L HA 0.236 4.029 4.340 -0.911 0.000 0.288 119 L C -1.933 174.565 176.870 -0.619 0.000 1.035 119 L CA -0.548 53.914 54.840 -0.631 0.000 0.820 119 L CB 1.141 42.688 42.059 -0.853 0.000 1.204 119 L HN -0.434 7.831 8.230 0.058 0.000 0.424 120 L N 5.325 126.219 121.223 -0.549 0.000 2.358 120 L HA 0.282 4.063 4.340 -0.933 0.000 0.268 120 L C -1.246 175.446 176.870 -0.296 0.000 1.032 120 L CA -1.915 52.575 54.840 -0.583 0.000 0.805 120 L CB 1.911 43.657 42.059 -0.521 0.000 1.253 120 L HN -0.185 7.798 8.230 -0.412 0.000 0.452 121 V N -8.265 111.512 119.914 -0.229 0.000 3.130 121 V HA 0.624 4.733 4.120 -0.019 0.000 0.310 121 V C -1.735 174.266 176.094 -0.155 0.000 1.158 121 V CA -3.086 59.154 62.300 -0.101 0.000 1.029 121 V CB 3.674 35.440 31.823 -0.095 0.000 1.057 121 V HN -0.262 7.731 8.190 -0.329 0.000 0.436 122 Q N 1.586 121.265 119.800 -0.201 0.000 2.278 122 Q HA 0.326 4.284 4.340 -0.636 0.000 0.257 122 Q C 0.059 175.898 176.000 -0.269 0.000 0.928 122 Q CA -1.072 54.476 55.803 -0.425 0.000 0.932 122 Q CB 2.730 31.162 28.738 -0.510 0.000 1.221 122 Q HN -0.314 7.892 8.270 -0.106 0.000 0.434 123 G N 4.084 112.718 108.800 -0.276 0.000 2.583 123 G HA2 0.215 4.099 3.960 -0.126 0.000 0.280 123 G HA3 0.215 4.087 3.960 -0.146 0.000 0.280 123 G C -0.846 173.960 174.900 -0.158 0.000 1.376 123 G CA -0.810 44.188 45.100 -0.169 0.000 1.043 123 G HN -0.302 7.769 8.290 -0.364 0.000 0.538 124 T N -4.185 110.304 114.554 -0.107 0.000 2.897 124 T HA -0.280 4.105 4.350 -0.084 -0.086 0.271 124 T C 0.711 175.349 174.700 -0.104 0.000 1.084 124 T CA 1.762 63.808 62.100 -0.089 0.000 1.123 124 T CB -0.211 68.622 68.868 -0.059 0.000 0.865 124 T HN -0.080 8.108 8.240 -0.087 0.000 0.496 125 E N 0.245 120.369 120.200 -0.127 0.000 2.409 125 E HA -0.054 4.240 4.350 -0.093 0.000 0.257 125 E C 0.105 176.599 176.600 -0.177 0.000 1.150 125 E CA -0.174 56.147 56.400 -0.131 0.000 0.942 125 E CB 0.568 30.187 29.700 -0.135 0.000 0.979 125 E HN -0.029 8.212 8.360 -0.132 0.040 0.447 126 S N 0.664 116.279 115.700 -0.141 0.000 2.326 126 S HA -0.203 4.181 4.470 -0.143 0.000 0.177 126 S C 0.322 174.784 174.600 -0.229 0.000 1.249 126 S CA 1.789 59.903 58.200 -0.144 0.000 1.797 126 S CB 0.213 63.370 63.200 -0.073 0.000 0.744 126 S HN 0.185 8.434 8.310 -0.103 0.000 0.375 127 D N 0.967 121.285 120.400 -0.138 0.000 2.600 127 D HA 0.054 4.599 4.640 -0.159 0.000 0.226 127 D C -1.606 174.562 176.300 -0.221 0.000 1.119 127 D CA 0.442 54.376 54.000 -0.110 0.000 1.051 127 D CB -1.417 39.431 40.800 0.080 0.000 1.106 127 D HN -0.029 8.298 8.370 -0.072 0.000 0.491 128 S N -0.153 115.153 115.700 -0.656 0.000 2.599 128 S HA 0.296 4.633 4.470 -0.222 0.000 0.294 128 S C -1.772 172.082 174.600 -1.243 0.000 1.094 128 S CA -0.974 56.870 58.200 -0.594 0.000 0.931 128 S CB 2.289 65.276 63.200 -0.354 0.000 1.093 128 S HN -0.229 7.522 8.310 -0.854 0.047 0.488 129 W N -0.682 120.422 121.300 -0.327 0.000 3.089 129 W HA 0.377 4.917 4.660 -0.480 -0.169 0.333 129 W C -1.200 174.916 176.519 -0.671 0.000 1.053 129 W CA -0.463 56.507 57.345 -0.625 0.000 1.257 129 W CB 2.432 31.233 29.460 -1.099 0.000 1.281 129 W HN 0.073 8.142 8.180 -0.186 0.000 0.427 130 S N -0.166 115.326 115.700 -0.347 0.000 2.655 130 S HA 0.250 4.435 4.470 -0.475 0.000 0.266 130 S C -1.477 172.929 174.600 -0.323 0.000 1.149 130 S CA -0.501 57.487 58.200 -0.354 0.000 0.818 130 S CB 3.057 66.134 63.200 -0.204 0.000 1.130 130 S HN 0.020 8.147 8.310 -0.306 0.000 0.476 131 F N 0.799 120.699 119.950 -0.084 0.000 2.410 131 F HA 0.161 4.632 4.527 -0.093 0.000 0.334 131 F C -1.078 174.726 175.800 0.006 0.000 1.134 131 F CA -1.208 56.761 58.000 -0.052 0.000 1.227 131 F CB -0.271 38.712 39.000 -0.030 0.000 1.194 131 F HN 0.111 8.381 8.300 -0.050 0.000 0.571 132 P HA 0.068 4.533 4.420 0.075 0.000 0.275 132 P C -2.016 175.344 177.300 0.099 0.000 1.228 132 P CA 0.020 63.186 63.100 0.111 0.000 0.786 132 P CB 0.775 32.516 31.700 0.069 0.000 0.927 133 R N -1.106 119.417 120.500 0.037 0.000 2.810 133 R HA 0.868 5.337 4.340 -0.076 -0.175 0.266 133 R C -1.302 174.952 176.300 -0.076 0.000 1.061 133 R CA -1.895 54.168 56.100 -0.061 0.000 0.943 133 R CB 2.808 32.997 30.300 -0.184 0.000 1.237 133 R HN -0.127 8.163 8.270 0.032 0.000 0.459 134 G N -2.411 106.315 108.800 -0.124 0.000 2.327 134 G HA2 -0.042 3.869 3.960 -0.082 0.000 0.291 134 G HA3 -0.042 3.880 3.960 -0.063 0.000 0.291 134 G C -3.074 171.768 174.900 -0.097 0.000 1.290 134 G CA -0.016 45.030 45.100 -0.089 0.000 0.857 134 G HN -0.369 7.808 8.290 -0.188 0.000 0.520 135 K N -0.687 119.670 120.400 -0.070 0.000 2.270 135 K HA 0.539 5.036 4.320 -0.075 -0.222 0.276 135 K C -0.016 176.548 176.600 -0.059 0.000 1.023 135 K CA -0.415 55.834 56.287 -0.064 0.000 0.955 135 K CB 0.908 33.380 32.500 -0.048 0.000 0.975 135 K HN 0.049 8.264 8.250 -0.057 0.000 0.471 136 I N -3.243 117.290 120.570 -0.061 0.000 2.648 136 I HA 0.342 4.480 4.170 -0.054 0.000 0.304 136 I C -0.191 175.897 176.117 -0.048 0.000 1.009 136 I CA -1.593 59.673 61.300 -0.056 0.000 1.114 136 I CB 1.666 39.628 38.000 -0.063 0.000 1.293 136 I HN 0.086 8.258 8.210 -0.063 0.000 0.449 137 S N 3.623 119.296 115.700 -0.045 0.000 2.572 137 S HA -0.037 4.412 4.470 -0.035 0.000 0.279 137 S C -0.677 173.900 174.600 -0.039 0.000 1.341 137 S CA 0.997 59.174 58.200 -0.039 0.000 1.043 137 S CB 0.604 63.781 63.200 -0.038 0.000 0.887 137 S HN 0.252 8.534 8.310 -0.047 0.000 0.516 138 K N 1.985 122.365 120.400 -0.034 0.000 2.090 138 K HA 0.001 4.300 4.320 -0.035 0.000 0.249 138 K C -0.457 176.126 176.600 -0.029 0.000 0.995 138 K CA 0.248 56.516 56.287 -0.032 0.000 0.914 138 K CB 0.821 33.305 32.500 -0.027 0.000 1.057 138 K HN 0.094 8.325 8.250 -0.031 0.000 0.462 139 D N -3.829 116.554 120.400 -0.028 0.000 2.870 139 D HA -0.303 4.323 4.640 -0.023 0.000 0.228 139 D C -1.369 174.914 176.300 -0.028 0.000 1.147 139 D CA 1.313 55.298 54.000 -0.025 0.000 0.757 139 D CB -1.235 39.552 40.800 -0.021 0.000 1.091 139 D HN 0.312 8.665 8.370 -0.029 0.000 0.429 140 E N -1.311 118.868 120.200 -0.035 0.000 2.340 140 E HA 0.088 4.417 4.350 -0.035 0.000 0.273 140 E C -1.474 175.098 176.600 -0.046 0.000 0.891 140 E CA -1.058 55.318 56.400 -0.040 0.000 0.757 140 E CB 2.717 32.391 29.700 -0.044 0.000 1.231 140 E HN -0.177 8.145 8.360 -0.037 0.016 0.439 141 N N 3.719 122.391 118.700 -0.047 0.000 2.454 141 N HA -0.118 4.596 4.740 -0.044 0.000 0.260 141 N C 0.788 176.254 175.510 -0.074 0.000 1.218 141 N CA 0.423 53.442 53.050 -0.052 0.000 0.904 141 N CB 0.900 39.359 38.487 -0.046 0.000 1.065 141 N HN 0.284 8.638 8.380 -0.043 0.000 0.462 142 D N 4.077 124.431 120.400 -0.076 0.000 2.158 142 D HA -0.327 4.257 4.640 -0.093 0.000 0.197 142 D C 1.997 178.192 176.300 -0.175 0.000 0.995 142 D CA 3.539 57.480 54.000 -0.098 0.000 0.846 142 D CB 0.190 40.946 40.800 -0.073 0.000 0.941 142 D HN 0.439 8.772 8.370 -0.062 0.000 0.456 143 I N -1.895 118.565 120.570 -0.183 0.000 2.163 143 I HA -0.458 3.412 4.170 -0.500 0.000 0.240 143 I C 1.248 177.244 176.117 -0.202 0.000 1.081 143 I CA 4.039 65.172 61.300 -0.277 0.000 1.353 143 I CB -0.346 37.547 38.000 -0.178 0.000 1.054 143 I HN -0.420 7.708 8.210 -0.112 0.014 0.407 144 D N -0.083 120.240 120.400 -0.128 0.000 2.149 144 D HA -0.222 4.359 4.640 -0.098 0.000 0.198 144 D C 2.196 178.435 176.300 -0.102 0.000 0.990 144 D CA 2.894 56.834 54.000 -0.100 0.000 0.839 144 D CB -0.812 39.946 40.800 -0.071 0.000 0.948 144 D HN 0.008 8.314 8.370 -0.107 0.000 0.460 145 C N -2.242 116.995 119.300 -0.105 0.000 2.422 145 C HA -0.226 4.322 4.460 -0.076 -0.134 0.279 145 C C 1.960 176.886 174.990 -0.107 0.000 1.305 145 C CA 2.647 61.610 59.018 -0.093 0.000 1.757 145 C CB -0.879 26.809 27.740 -0.086 0.000 1.962 145 C HN 0.523 8.570 8.230 -0.109 0.118 0.499 146 C N 1.434 120.640 119.300 -0.156 0.000 2.453 146 C HA -0.358 4.024 4.460 -0.131 0.000 0.277 146 C C 2.258 177.176 174.990 -0.120 0.000 1.262 146 C CA 5.148 64.065 59.018 -0.169 0.000 1.718 146 C CB -0.109 27.441 27.740 -0.316 0.000 2.031 146 C HN -0.435 7.543 8.230 -0.189 0.139 0.480 147 I N -1.149 119.349 120.570 -0.121 0.000 2.151 147 I HA -0.490 3.633 4.170 -0.079 0.000 0.243 147 I C 2.127 178.203 176.117 -0.069 0.000 1.080 147 I CA 2.668 63.915 61.300 -0.089 0.000 1.339 147 I CB -1.888 36.059 38.000 -0.089 0.000 1.039 147 I HN -0.357 7.767 8.210 -0.144 0.000 0.409 148 R N -0.096 120.364 120.500 -0.067 0.000 2.081 148 R HA -0.378 3.932 4.340 -0.049 0.000 0.235 148 R C 2.738 179.013 176.300 -0.041 0.000 1.131 148 R CA 3.789 59.857 56.100 -0.052 0.000 0.960 148 R CB -0.099 30.171 30.300 -0.051 0.000 0.856 148 R HN -0.506 7.718 8.270 -0.076 0.000 0.436 149 E N -2.402 117.770 120.200 -0.046 0.000 2.299 149 E HA -0.102 4.231 4.350 -0.028 0.000 0.193 149 E C 2.355 178.942 176.600 -0.021 0.000 0.998 149 E CA 1.628 58.007 56.400 -0.035 0.000 0.851 149 E CB -0.163 29.510 29.700 -0.045 0.000 0.795 149 E HN -0.340 7.907 8.360 -0.060 0.078 0.492 150 V N 1.109 121.008 119.914 -0.025 0.000 2.374 150 V HA -0.301 3.823 4.120 0.008 0.000 0.241 150 V C 1.340 177.452 176.094 0.029 0.000 1.034 150 V CA 3.441 65.741 62.300 0.000 0.000 1.037 150 V CB -0.026 31.791 31.823 -0.010 0.000 0.682 150 V HN 0.390 8.315 8.190 -0.042 0.240 0.463 151 K N -0.568 119.832 120.400 -0.000 0.000 2.211 151 K HA -0.238 4.182 4.320 0.022 -0.087 0.203 151 K C 1.731 178.342 176.600 0.019 0.000 1.050 151 K CA 2.773 59.058 56.287 -0.003 0.000 0.945 151 K CB -0.775 31.688 32.500 -0.061 0.000 0.732 151 K HN 0.470 8.585 8.250 -0.025 0.119 0.451 152 E N -2.320 117.886 120.200 0.010 0.000 2.122 152 E HA -0.229 4.131 4.350 0.016 0.000 0.190 152 E C 0.859 177.479 176.600 0.033 0.000 0.977 152 E CA 2.085 58.494 56.400 0.015 0.000 0.820 152 E CB 0.085 29.785 29.700 -0.001 0.000 0.770 152 E HN -0.617 7.716 8.360 -0.002 0.026 0.462 153 E N -1.989 118.233 120.200 0.036 0.000 2.024 153 E HA -0.126 4.247 4.350 0.037 0.000 0.190 153 E C 1.890 178.541 176.600 0.084 0.000 0.974 153 E CA 2.069 58.497 56.400 0.046 0.000 0.810 153 E CB 0.700 30.419 29.700 0.033 0.000 0.775 153 E HN -0.767 7.529 8.360 0.027 0.080 0.453 154 I N -4.140 116.497 120.570 0.113 0.000 2.439 154 I HA -0.397 3.881 4.170 0.180 0.000 0.251 154 I C 0.955 177.231 176.117 0.266 0.000 1.139 154 I CA 2.562 63.979 61.300 0.195 0.000 1.438 154 I CB 0.702 38.828 38.000 0.211 0.000 1.085 154 I HN 0.001 8.173 8.210 0.090 0.092 0.427 155 G N -3.183 105.740 108.800 0.206 0.000 2.213 155 G HA2 -0.382 3.775 3.960 0.127 0.000 0.226 155 G HA3 -0.382 3.723 3.960 0.241 0.000 0.226 155 G C -1.146 173.879 174.900 0.209 0.000 0.992 155 G CA -0.107 45.113 45.100 0.199 0.000 0.632 155 G HN -0.569 7.721 8.290 0.149 0.089 0.511 156 F N 2.522 122.532 119.950 0.099 0.000 2.508 156 F HA 0.218 4.670 4.527 -0.124 0.000 0.325 156 F C -1.880 173.926 175.800 0.010 0.000 1.090 156 F CA -1.929 56.062 58.000 -0.015 0.000 0.945 156 F CB 2.381 41.397 39.000 0.027 0.000 1.156 156 F HN -0.522 7.932 8.300 0.399 0.086 0.463 157 D N 3.872 123.755 120.400 -0.862 0.000 2.185 157 D HA 0.073 4.617 4.640 -0.160 0.000 0.247 157 D C -1.763 174.325 176.300 -0.354 0.000 1.027 157 D CA -1.325 52.408 54.000 -0.445 0.000 0.861 157 D CB 2.010 42.586 40.800 -0.374 0.000 1.202 157 D HN 0.101 7.504 8.370 -1.613 0.000 0.453 158 L N 1.707 122.945 121.223 0.025 0.000 2.276 158 L HA 0.264 4.862 4.340 0.431 0.000 0.286 158 L C 0.488 177.421 176.870 0.105 0.000 1.024 158 L CA -0.252 54.723 54.840 0.226 0.000 0.826 158 L CB 0.420 42.639 42.059 0.266 0.000 1.211 158 L HN 0.187 8.421 8.230 0.007 0.000 0.422 159 T N 1.780 116.399 114.554 0.107 0.000 2.898 159 T HA -0.074 4.265 4.350 -0.017 0.000 0.241 159 T C 0.624 175.303 174.700 -0.036 0.000 1.024 159 T CA 1.411 63.515 62.100 0.006 0.000 1.174 159 T CB 0.569 69.429 68.868 -0.014 0.000 0.873 159 T HN 0.492 8.861 8.240 0.214 0.000 0.422 160 D N -1.542 118.772 120.400 -0.144 0.000 2.395 160 D HA -0.054 4.499 4.640 -0.146 0.000 0.213 160 D C -0.510 175.565 176.300 -0.375 0.000 1.110 160 D CA -0.408 53.426 54.000 -0.277 0.000 0.835 160 D CB -0.846 39.727 40.800 -0.378 0.000 0.965 160 D HN 0.320 8.601 8.370 -0.148 0.000 0.505 161 Y N -2.522 117.833 120.300 0.092 0.000 2.607 161 Y HA 0.077 4.685 4.550 0.097 0.000 0.266 161 Y C -0.887 175.077 175.900 0.107 0.000 1.178 161 Y CA -0.978 57.187 58.100 0.109 0.000 1.226 161 Y CB -0.253 38.297 38.460 0.149 0.000 1.144 161 Y HN -0.707 7.557 8.280 0.091 0.071 0.528 162 I N -1.290 119.382 120.570 0.169 0.000 2.530 162 I HA 0.060 4.341 4.170 0.185 0.000 0.297 162 I C -1.226 174.976 176.117 0.142 0.000 1.011 162 I CA -1.176 60.209 61.300 0.143 0.000 1.107 162 I CB 2.381 40.416 38.000 0.057 0.000 1.285 162 I HN -0.790 7.399 8.210 0.096 0.079 0.436 163 D N 7.030 127.567 120.400 0.228 0.000 2.399 163 D HA 0.065 4.825 4.640 0.200 0.000 0.241 163 D C 0.447 176.920 176.300 0.289 0.000 1.133 163 D CA 0.576 54.742 54.000 0.276 0.000 0.890 163 D CB 0.770 41.795 40.800 0.376 0.000 1.201 163 D HN 0.309 8.843 8.370 0.273 0.000 0.432 164 D N 2.090 122.631 120.400 0.235 0.000 2.106 164 D HA -0.168 4.562 4.640 0.150 0.000 0.203 164 D C -0.137 176.369 176.300 0.343 0.000 0.977 164 D CA 1.636 55.761 54.000 0.209 0.000 0.844 164 D CB -0.101 40.782 40.800 0.138 0.000 1.002 164 D HN 0.213 8.702 8.370 0.199 0.000 0.461 165 N N -0.257 118.649 118.700 0.343 0.000 2.723 165 N HA 0.006 5.078 4.740 0.552 0.000 0.290 165 N C -1.892 173.813 175.510 0.325 0.000 1.882 165 N CA -0.256 53.031 53.050 0.395 0.000 0.851 165 N CB 0.698 39.345 38.487 0.267 0.000 1.234 165 N HN -0.314 8.225 8.380 0.266 0.000 0.491 166 Q N 1.149 121.127 119.800 0.296 0.000 2.347 166 Q HA 0.205 4.668 4.340 0.205 0.000 0.265 166 Q C -2.214 173.495 176.000 -0.486 0.000 1.024 166 Q CA -1.154 54.711 55.803 0.102 0.000 0.731 166 Q CB 1.714 30.598 28.738 0.242 0.000 1.245 166 Q HN -0.294 8.294 8.270 0.530 0.000 0.472 167 F N -0.243 119.300 119.950 -0.679 0.000 2.686 167 F HA 0.442 4.411 4.527 -0.930 0.000 0.311 167 F C -2.295 172.975 175.800 -0.884 0.000 1.128 167 F CA -2.051 55.367 58.000 -0.971 0.000 0.946 167 F CB 2.880 41.150 39.000 -1.217 0.000 1.336 167 F HN -0.164 7.704 8.300 -0.720 0.000 0.457 168 I N -4.498 115.724 120.570 -0.579 0.000 2.689 168 I HA 0.509 4.067 4.170 -1.019 0.000 0.299 168 I C -2.051 173.964 176.117 -0.170 0.000 1.059 168 I CA -1.194 59.704 61.300 -0.669 0.000 1.055 168 I CB 4.028 41.590 38.000 -0.730 0.000 1.243 168 I HN 0.684 8.729 8.210 -0.275 0.000 0.425 169 E N 5.120 125.239 120.200 -0.136 0.000 2.222 169 E HA 0.198 4.582 4.350 0.056 0.000 0.267 169 E C -1.044 175.556 176.600 0.001 0.000 0.884 169 E CA -0.890 55.517 56.400 0.012 0.000 0.764 169 E CB 2.322 32.068 29.700 0.078 0.000 1.169 169 E HN 0.339 8.546 8.360 -0.256 0.000 0.413 170 R N 4.894 125.425 120.500 0.052 0.000 2.536 170 R HA 0.205 4.569 4.340 0.040 0.000 0.269 170 R C -2.772 173.584 176.300 0.093 0.000 1.113 170 R CA -0.537 55.596 56.100 0.055 0.000 0.948 170 R CB 3.255 33.577 30.300 0.036 0.000 1.237 170 R HN 0.127 8.448 8.270 0.085 0.000 0.441 171 N N 4.878 123.624 118.700 0.076 0.000 2.444 171 N HA 0.512 5.470 4.740 0.112 -0.151 0.262 171 N C -0.863 174.698 175.510 0.083 0.000 0.974 171 N CA -0.356 52.746 53.050 0.087 0.000 0.933 171 N CB 1.229 39.757 38.487 0.067 0.000 1.137 171 N HN 0.127 8.543 8.380 0.061 0.000 0.498 172 I N 2.857 123.487 120.570 0.099 0.000 2.354 172 I HA 0.073 4.302 4.170 0.098 0.000 0.292 172 I C -0.174 176.011 176.117 0.114 0.000 0.989 172 I CA -0.680 60.681 61.300 0.101 0.000 1.188 172 I CB 1.485 39.529 38.000 0.074 0.000 1.342 172 I HN 0.354 8.639 8.210 0.126 0.000 0.457 173 Q N 7.019 126.884 119.800 0.108 0.000 2.453 173 Q HA -0.391 3.990 4.340 0.069 0.000 0.294 173 Q C 0.223 176.267 176.000 0.073 0.000 1.295 173 Q CA 0.930 56.786 55.803 0.089 0.000 0.853 173 Q CB -2.627 26.180 28.738 0.114 0.000 1.193 173 Q HN 1.023 9.355 8.270 0.104 0.000 0.461 174 G N -4.925 103.914 108.800 0.064 0.000 2.228 174 G HA2 -0.517 3.472 3.960 0.049 0.000 0.270 174 G HA3 -0.517 3.470 3.960 0.046 0.000 0.270 174 G C -1.083 173.854 174.900 0.061 0.000 0.976 174 G CA 0.084 45.217 45.100 0.054 0.000 0.636 174 G HN 0.422 8.746 8.290 0.065 0.005 0.542 175 K N 2.192 122.641 120.400 0.081 0.000 2.258 175 K HA 0.005 4.366 4.320 0.069 0.000 0.284 175 K C -1.306 175.361 176.600 0.113 0.000 1.051 175 K CA -0.779 55.563 56.287 0.093 0.000 0.923 175 K CB 1.197 33.768 32.500 0.118 0.000 1.046 175 K HN -0.063 7.995 8.250 0.090 0.246 0.474 176 N N 5.340 124.087 118.700 0.080 0.000 2.442 176 N HA -0.126 4.667 4.740 0.089 0.000 0.265 176 N C -1.363 174.200 175.510 0.087 0.000 1.138 176 N CA 0.865 53.959 53.050 0.073 0.000 0.956 176 N CB 0.519 39.021 38.487 0.025 0.000 1.067 176 N HN 0.352 8.765 8.380 0.055 0.000 0.474 177 Y N 8.330 128.637 120.300 0.011 0.000 2.327 177 Y HA 0.054 4.608 4.550 0.007 0.000 0.325 177 Y C -2.501 173.403 175.900 0.006 0.000 0.999 177 Y CA -0.741 57.364 58.100 0.008 0.000 1.195 177 Y CB 3.578 42.042 38.460 0.007 0.000 1.132 177 Y HN 0.087 8.482 8.280 0.192 0.000 0.455 178 K N 6.926 127.325 120.400 -0.001 0.000 2.164 178 K HA 0.497 4.879 4.320 0.103 0.000 0.258 178 K C -2.084 174.562 176.600 0.076 0.000 0.951 178 K CA -1.719 54.600 56.287 0.053 0.000 0.844 178 K CB 3.570 36.066 32.500 -0.006 0.000 1.099 178 K HN -0.275 7.838 8.250 -0.230 0.000 0.435 179 I N 3.567 124.198 120.570 0.101 0.000 2.534 179 I HA 0.389 4.848 4.170 0.090 -0.234 0.288 179 I C -1.986 174.174 176.117 0.072 0.000 1.077 179 I CA -1.057 60.298 61.300 0.090 0.000 1.051 179 I CB 3.312 41.368 38.000 0.094 0.000 1.234 179 I HN 0.265 8.523 8.210 0.080 0.000 0.425 180 F N 7.162 127.117 119.950 0.008 0.000 2.405 180 F HA 0.281 4.897 4.527 0.149 0.000 0.355 180 F C -1.496 174.336 175.800 0.054 0.000 1.121 180 F CA -1.365 56.673 58.000 0.064 0.000 1.112 180 F CB 2.154 41.175 39.000 0.036 0.000 1.126 180 F HN -0.215 8.215 8.300 0.216 0.000 0.481 181 L N 6.500 127.852 121.223 0.215 0.000 2.410 181 L HA -0.045 4.507 4.340 0.354 0.000 0.273 181 L C -0.813 176.329 176.870 0.454 0.000 1.144 181 L CA 0.447 55.483 54.840 0.327 0.000 0.863 181 L CB -0.542 41.650 42.059 0.222 0.000 1.140 181 L HN -0.329 7.832 8.230 -0.115 0.000 0.463 182 I N -1.653 119.173 120.570 0.428 0.000 2.540 182 I HA 0.383 4.746 4.170 0.322 0.000 0.280 182 I C -2.056 174.279 176.117 0.362 0.000 1.083 182 I CA -0.889 60.607 61.300 0.326 0.000 1.080 182 I CB 0.264 38.380 38.000 0.193 0.000 1.205 182 I HN -0.274 8.236 8.210 0.499 0.000 0.459 183 S N 5.644 121.533 115.700 0.316 0.000 2.634 183 S HA 0.335 5.029 4.470 0.374 0.000 0.296 183 S C -0.111 174.622 174.600 0.221 0.000 1.104 183 S CA -2.081 56.295 58.200 0.294 0.000 0.920 183 S CB 2.919 66.203 63.200 0.140 0.000 1.111 183 S HN 0.107 8.574 8.310 0.261 0.000 0.493 184 G N -0.167 108.745 108.800 0.188 0.000 2.198 184 G HA2 -0.186 3.876 3.960 0.171 0.000 0.156 184 G HA3 -0.186 3.975 3.960 0.335 0.000 0.156 184 G C -1.073 173.851 174.900 0.041 0.000 1.012 184 G CA -0.213 45.011 45.100 0.207 0.000 0.692 184 G HN 0.492 8.890 8.290 0.180 0.000 0.492 185 V N -3.760 116.139 119.914 -0.026 0.000 3.133 185 V HA 0.078 3.950 4.120 -0.413 0.000 0.305 185 V C -1.447 174.586 176.094 -0.101 0.000 1.084 185 V CA -1.877 60.309 62.300 -0.189 0.000 1.089 185 V CB 0.109 31.802 31.823 -0.217 0.000 1.073 185 V HN -0.347 7.879 8.190 0.060 0.000 0.477 186 S N 0.700 116.344 115.700 -0.093 0.000 2.651 186 S HA 0.222 4.696 4.470 0.005 0.000 0.291 186 S C 0.778 175.481 174.600 0.172 0.000 1.141 186 S CA -0.372 57.833 58.200 0.009 0.000 1.027 186 S CB 1.962 65.135 63.200 -0.046 0.000 1.043 186 S HN -0.107 8.105 8.310 -0.163 0.000 0.530 187 E N 2.325 122.593 120.200 0.114 0.000 2.479 187 E HA 0.068 4.582 4.350 0.273 0.000 0.193 187 E C 0.362 177.014 176.600 0.086 0.000 1.049 187 E CA 0.389 56.867 56.400 0.129 0.000 0.870 187 E CB 0.111 29.805 29.700 -0.009 0.000 0.944 187 E HN 0.349 8.886 8.360 0.054 -0.145 0.492 188 V N -2.157 117.796 119.914 0.065 0.000 2.667 188 V HA -0.223 3.899 4.120 0.003 0.000 0.252 188 V C 0.244 176.337 176.094 -0.000 0.000 1.065 188 V CA 1.293 63.609 62.300 0.028 0.000 1.083 188 V CB 0.255 32.100 31.823 0.037 0.000 0.692 188 V HN -0.315 7.847 8.190 0.068 0.069 0.468 189 F N -0.179 119.664 119.950 -0.178 0.000 2.422 189 F HA 0.114 4.469 4.527 -0.288 0.000 0.333 189 F C -1.788 173.662 175.800 -0.584 0.000 1.095 189 F CA -0.985 56.767 58.000 -0.414 0.000 1.038 189 F CB 2.410 41.013 39.000 -0.662 0.000 1.156 189 F HN -0.847 7.507 8.300 0.133 0.026 0.483 190 N N 2.806 120.793 118.700 -1.188 0.000 2.426 190 N HA 0.018 4.623 4.740 -0.225 0.000 0.275 190 N C -1.642 173.498 175.510 -0.618 0.000 1.019 190 N CA -0.391 52.275 53.050 -0.641 0.000 0.941 190 N CB 0.786 39.007 38.487 -0.444 0.000 1.123 190 N HN -0.036 7.215 8.380 -1.881 0.000 0.486 191 F N 1.966 122.012 119.950 0.160 0.000 2.415 191 F HA 0.121 4.859 4.527 0.351 0.000 0.348 191 F C -0.026 175.828 175.800 0.090 0.000 1.119 191 F CA -0.442 57.681 58.000 0.205 0.000 1.069 191 F CB 1.195 40.286 39.000 0.152 0.000 1.124 191 F HN 0.255 8.745 8.300 0.317 0.000 0.472 192 K N 3.599 124.141 120.400 0.236 0.000 2.375 192 K HA 0.535 4.923 4.320 0.114 0.000 0.249 192 K C -2.543 174.132 176.600 0.125 0.000 0.942 192 K CA -3.328 53.040 56.287 0.134 0.000 0.806 192 K CB 2.064 34.612 32.500 0.080 0.000 1.227 192 K HN 0.307 8.723 8.250 0.276 0.000 0.430 193 P HA -0.041 4.419 4.420 0.068 0.000 0.275 193 P C -0.837 176.493 177.300 0.051 0.000 1.227 193 P CA -0.250 62.884 63.100 0.056 0.000 0.781 193 P CB 0.621 32.334 31.700 0.022 0.000 0.906 194 Q N 2.169 121.998 119.800 0.048 0.000 3.255 194 Q HA 0.282 4.641 4.340 0.032 0.000 0.231 194 Q C -1.448 174.566 176.000 0.023 0.000 0.935 194 Q CA -0.557 55.269 55.803 0.039 0.000 0.714 194 Q CB 0.826 29.597 28.738 0.054 0.000 1.345 194 Q HN 0.031 8.331 8.270 0.050 0.000 0.463 195 V N 0.467 120.388 119.914 0.010 0.000 3.165 195 V HA 0.158 4.280 4.120 0.003 0.000 0.307 195 V C -0.630 175.461 176.094 -0.004 0.000 1.281 195 V CA -2.367 59.934 62.300 0.001 0.000 1.056 195 V CB 1.442 33.261 31.823 -0.007 0.000 1.178 195 V HN -0.176 8.018 8.190 0.008 0.000 0.475 196 R N -0.268 120.226 120.500 -0.009 0.000 2.740 196 R HA -0.220 4.115 4.340 -0.008 0.000 0.263 196 R C -0.216 176.077 176.300 -0.012 0.000 0.997 196 R CA 0.472 56.566 56.100 -0.011 0.000 1.108 196 R CB 0.193 30.485 30.300 -0.015 0.000 0.969 196 R HN -0.003 8.260 8.270 -0.011 0.000 0.431 197 N N 1.603 120.297 118.700 -0.010 0.000 2.423 197 N HA -0.275 4.460 4.740 -0.007 0.000 0.275 197 N C -0.687 174.814 175.510 -0.015 0.000 1.283 197 N CA 1.205 54.249 53.050 -0.009 0.000 0.932 197 N CB 0.114 38.597 38.487 -0.007 0.000 1.185 197 N HN 0.190 8.565 8.380 -0.009 0.000 0.483 198 E N 5.382 125.572 120.200 -0.018 0.000 4.301 198 E HA 0.023 4.359 4.350 -0.023 0.000 0.143 198 E C -1.677 174.906 176.600 -0.028 0.000 1.353 198 E CA -0.108 56.276 56.400 -0.026 0.000 0.778 198 E CB 1.368 31.047 29.700 -0.035 0.000 2.379 198 E HN 0.103 8.454 8.360 -0.015 0.000 0.683 199 I N 2.499 123.043 120.570 -0.042 0.000 2.404 199 I HA 0.157 4.309 4.170 -0.030 0.000 0.293 199 I C -1.520 174.571 176.117 -0.045 0.000 0.992 199 I CA -0.412 60.861 61.300 -0.046 0.000 1.149 199 I CB 1.667 39.623 38.000 -0.073 0.000 1.315 199 I HN -0.004 8.176 8.210 -0.051 0.000 0.446 200 D N 6.132 126.519 120.400 -0.023 0.000 2.440 200 D HA 0.180 4.807 4.640 -0.021 0.000 0.252 200 D C -1.290 175.016 176.300 0.010 0.000 1.180 200 D CA -0.872 53.122 54.000 -0.009 0.000 0.894 200 D CB 0.603 41.406 40.800 0.005 0.000 1.111 200 D HN 0.159 8.521 8.370 -0.014 0.000 0.544 201 K N 2.010 122.416 120.400 0.011 0.000 2.464 201 K HA 0.292 4.655 4.320 0.071 0.000 0.253 201 K C -1.828 174.829 176.600 0.095 0.000 0.933 201 K CA -0.915 55.412 56.287 0.067 0.000 0.801 201 K CB 3.335 35.895 32.500 0.099 0.000 1.271 201 K HN 0.277 8.516 8.250 -0.019 0.000 0.430 202 I N 2.788 123.426 120.570 0.113 0.000 2.493 202 I HA 0.218 4.422 4.170 0.056 0.000 0.298 202 I C -1.270 174.929 176.117 0.137 0.000 0.998 202 I CA -1.398 59.956 61.300 0.090 0.000 1.137 202 I CB 1.950 39.986 38.000 0.060 0.000 1.310 202 I HN 0.320 8.597 8.210 0.112 0.000 0.445 203 E N 7.894 128.152 120.200 0.097 0.000 2.274 203 E HA 0.288 4.747 4.350 0.181 0.000 0.269 203 E C -2.129 174.556 176.600 0.143 0.000 0.891 203 E CA -1.064 55.416 56.400 0.134 0.000 0.784 203 E CB 2.985 32.689 29.700 0.007 0.000 1.225 203 E HN -0.144 8.225 8.360 0.015 0.000 0.412 204 W N 5.644 127.026 121.300 0.137 0.000 2.317 204 W HA 0.175 4.905 4.660 0.117 0.000 0.327 204 W C -0.964 175.640 176.519 0.141 0.000 1.036 204 W CA -0.692 56.726 57.345 0.121 0.000 1.419 204 W CB -0.224 29.277 29.460 0.069 0.000 1.253 204 W HN 0.358 8.772 8.180 0.391 0.000 0.392 205 F N 5.902 125.945 119.950 0.155 0.000 2.408 205 F HA 0.103 4.669 4.527 0.064 0.000 0.344 205 F C -0.931 174.981 175.800 0.187 0.000 1.112 205 F CA -1.343 56.711 58.000 0.090 0.000 1.096 205 F CB 2.367 41.348 39.000 -0.032 0.000 1.129 205 F HN -0.312 8.241 8.300 0.423 0.000 0.486 206 D N 4.592 125.080 120.400 0.146 0.000 2.389 206 D HA -0.123 4.666 4.640 0.250 0.000 0.247 206 D C 0.504 176.955 176.300 0.252 0.000 1.128 206 D CA -0.705 53.406 54.000 0.185 0.000 0.884 206 D CB 1.339 42.174 40.800 0.058 0.000 1.194 206 D HN 0.315 8.631 8.370 -0.089 0.000 0.441 207 F N 7.782 127.839 119.950 0.177 0.000 2.192 207 F HA -0.410 4.242 4.527 0.209 0.000 0.301 207 F C 0.951 176.832 175.800 0.135 0.000 1.079 207 F CA 3.520 61.627 58.000 0.178 0.000 1.303 207 F CB 0.580 39.686 39.000 0.177 0.000 1.024 207 F HN -0.013 8.558 8.300 0.452 0.000 0.494 208 K N -1.665 118.816 120.400 0.135 0.000 2.020 208 K HA -0.461 3.888 4.320 0.048 0.000 0.212 208 K C 2.291 178.846 176.600 -0.074 0.000 1.050 208 K CA 3.264 59.567 56.287 0.026 0.000 0.929 208 K CB -0.384 32.142 32.500 0.044 0.000 0.714 208 K HN -0.614 8.006 8.250 0.228 -0.233 0.443 209 K N -1.994 118.391 120.400 -0.025 0.000 2.063 209 K HA -0.295 4.011 4.320 -0.023 0.000 0.208 209 K C 2.991 179.575 176.600 -0.028 0.000 1.048 209 K CA 2.846 59.136 56.287 0.005 0.000 0.928 209 K CB -0.281 32.283 32.500 0.108 0.000 0.713 209 K HN -0.729 7.529 8.250 0.013 0.000 0.442 210 I N -0.546 119.976 120.570 -0.079 0.000 2.286 210 I HA -0.484 3.663 4.170 -0.037 0.000 0.248 210 I C 1.737 177.664 176.117 -0.318 0.000 1.115 210 I CA 3.533 64.736 61.300 -0.162 0.000 1.392 210 I CB -0.298 37.589 38.000 -0.189 0.000 1.065 210 I HN -0.676 7.435 8.210 -0.046 0.071 0.418 211 S N -2.033 113.364 115.700 -0.504 0.000 2.474 211 S HA -0.141 4.124 4.470 -0.342 0.000 0.235 211 S C 0.948 175.469 174.600 -0.132 0.000 0.997 211 S CA 1.931 59.918 58.200 -0.355 0.000 0.949 211 S CB 0.268 63.290 63.200 -0.297 0.000 0.766 211 S HN 0.225 8.077 8.310 -0.586 0.107 0.517 212 K N 1.063 121.403 120.400 -0.101 0.000 2.493 212 K HA 0.222 4.536 4.320 -0.009 0.000 0.207 212 K C 0.815 177.421 176.600 0.010 0.000 1.033 212 K CA -0.910 55.362 56.287 -0.025 0.000 1.161 212 K CB -0.396 32.085 32.500 -0.032 0.000 0.873 212 K HN -0.554 7.436 8.250 -0.129 0.182 0.491 213 T N 1.225 115.754 114.554 -0.042 0.000 2.751 213 T HA -0.414 3.880 4.350 -0.093 0.000 0.268 213 T C 0.997 175.688 174.700 -0.016 0.000 1.045 213 T CA 4.134 66.197 62.100 -0.061 0.000 1.142 213 T CB -0.349 68.467 68.868 -0.085 0.000 0.851 213 T HN -0.174 7.841 8.240 -0.078 0.179 0.474 214 M N -0.510 119.098 119.600 0.014 0.000 2.260 214 M HA -0.347 4.130 4.480 -0.004 0.000 0.261 214 M C 1.142 177.465 176.300 0.039 0.000 1.066 214 M CA 2.852 58.165 55.300 0.021 0.000 1.082 214 M CB -0.345 32.276 32.600 0.035 0.000 1.388 214 M HN -0.484 7.781 8.290 0.011 0.032 0.419 215 Y N -1.026 119.247 120.300 -0.045 0.000 2.506 215 Y HA -0.190 4.343 4.550 -0.029 0.000 0.335 215 Y C -0.595 175.280 175.900 -0.042 0.000 1.218 215 Y CA 0.357 58.435 58.100 -0.037 0.000 1.260 215 Y CB -0.668 37.773 38.460 -0.032 0.000 1.085 215 Y HN -0.046 8.182 8.280 0.183 0.162 0.495 216 K N -0.300 120.037 120.400 -0.105 0.000 2.448 216 K HA -0.114 4.150 4.320 -0.093 0.000 0.278 216 K C -0.284 176.189 176.600 -0.211 0.000 1.009 216 K CA 1.036 57.244 56.287 -0.131 0.000 0.995 216 K CB 0.184 32.624 32.500 -0.099 0.000 0.917 216 K HN -0.592 7.468 8.250 -0.058 0.155 0.481 217 S N 1.026 116.621 115.700 -0.174 0.000 2.631 217 S HA -0.003 4.352 4.470 -0.192 0.000 0.246 217 S C 0.029 174.577 174.600 -0.087 0.000 1.068 217 S CA 0.610 58.709 58.200 -0.168 0.000 0.995 217 S CB 1.245 64.330 63.200 -0.192 0.000 0.944 217 S HN 0.197 8.437 8.310 -0.117 0.000 0.529 218 N N 1.751 120.418 118.700 -0.054 0.000 2.711 218 N HA 0.009 4.733 4.740 -0.026 0.000 0.140 218 N C -1.390 174.115 175.510 -0.008 0.000 1.711 218 N CA 0.002 53.039 53.050 -0.021 0.000 1.234 218 N CB 0.780 39.270 38.487 0.006 0.000 0.931 218 N HN -0.502 7.844 8.380 -0.057 0.000 0.489 219 I N 2.652 123.235 120.570 0.022 0.000 2.362 219 I HA 0.052 4.241 4.170 0.032 0.000 0.289 219 I C -1.370 174.774 176.117 0.046 0.000 0.994 219 I CA -0.300 61.028 61.300 0.047 0.000 1.158 219 I CB 0.451 38.501 38.000 0.082 0.000 1.315 219 I HN -0.014 8.218 8.210 0.036 0.000 0.451 220 K N 6.250 126.650 120.400 -0.000 0.000 2.444 220 K HA 0.243 4.431 4.320 -0.220 0.000 0.252 220 K C -1.028 175.528 176.600 -0.072 0.000 0.993 220 K CA -2.166 54.012 56.287 -0.181 0.000 0.847 220 K CB 2.964 35.282 32.500 -0.304 0.000 1.340 220 K HN 0.183 8.447 8.250 0.022 0.000 0.446 221 Y N -0.352 119.986 120.300 0.063 0.000 2.650 221 Y HA 0.181 4.728 4.550 -0.005 0.000 0.343 221 Y C -0.289 175.587 175.900 -0.040 0.000 1.078 221 Y CA -2.483 55.610 58.100 -0.010 0.000 1.356 221 Y CB -2.011 36.413 38.460 -0.059 0.000 1.204 221 Y HN 0.353 7.525 8.280 -1.845 0.000 0.508 222 Y N 2.601 122.899 120.300 -0.004 0.000 2.571 222 Y HA -0.237 4.281 4.550 -0.053 0.000 0.294 222 Y C -0.096 175.805 175.900 0.002 0.000 1.141 222 Y CA -0.226 57.860 58.100 -0.024 0.000 1.308 222 Y CB -0.371 38.069 38.460 -0.032 0.000 1.002 222 Y HN -0.356 8.136 8.280 0.352 0.000 0.551 223 L N -0.043 120.709 121.223 -0.785 0.000 1.990 223 L HA -0.423 3.438 4.340 -0.799 0.000 0.213 223 L C 1.932 178.642 176.870 -0.267 0.000 1.072 223 L CA 2.788 57.243 54.840 -0.641 0.000 0.755 223 L CB -0.483 41.246 42.059 -0.549 0.000 0.889 223 L HN -0.491 7.227 8.230 -0.743 0.066 0.432 224 I N -2.616 117.891 120.570 -0.105 0.000 2.546 224 I HA -0.479 3.692 4.170 0.001 0.000 0.255 224 I C 0.871 177.022 176.117 0.057 0.000 1.163 224 I CA 2.027 63.338 61.300 0.018 0.000 1.457 224 I CB -0.142 37.922 38.000 0.107 0.000 1.092 224 I HN -0.527 7.645 8.210 -0.062 0.000 0.434 225 N N -0.094 118.634 118.700 0.046 0.000 2.094 225 N HA -0.377 4.399 4.740 0.060 0.000 0.191 225 N C 2.491 178.048 175.510 0.078 0.000 1.023 225 N CA 3.391 56.480 53.050 0.065 0.000 0.857 225 N CB -0.176 38.356 38.487 0.075 0.000 1.013 225 N HN -0.453 7.828 8.380 0.025 0.114 0.426 226 S N 0.842 116.584 115.700 0.070 0.000 2.402 226 S HA -0.237 4.283 4.470 0.083 0.000 0.229 226 S C 0.859 175.493 174.600 0.056 0.000 1.021 226 S CA 3.698 61.941 58.200 0.071 0.000 0.974 226 S CB 0.276 63.520 63.200 0.073 0.000 0.800 226 S HN -0.299 8.038 8.310 0.051 0.003 0.484 227 M N -0.512 119.114 119.600 0.043 0.000 2.495 227 M HA -0.004 4.499 4.480 0.039 0.000 0.237 227 M C 0.903 177.275 176.300 0.119 0.000 1.131 227 M CA 1.290 56.623 55.300 0.054 0.000 1.032 227 M CB -0.591 32.024 32.600 0.026 0.000 1.513 227 M HN -0.819 7.365 8.290 0.023 0.120 0.488 228 M N 1.142 120.832 119.600 0.150 0.000 2.159 228 M HA -0.424 4.253 4.480 0.328 0.000 0.263 228 M C 1.145 177.584 176.300 0.231 0.000 1.063 228 M CA 4.749 60.193 55.300 0.240 0.000 1.110 228 M CB -0.310 32.413 32.600 0.205 0.000 1.374 228 M HN 0.053 8.206 8.290 0.117 0.207 0.411 229 R N -1.092 119.506 120.500 0.162 0.000 2.088 229 R HA -0.192 4.245 4.340 0.161 0.000 0.232 229 R C -0.694 175.706 176.300 0.166 0.000 1.136 229 R CA 5.545 61.736 56.100 0.150 0.000 0.926 229 R CB -3.036 27.332 30.300 0.113 0.000 0.837 229 R HN 0.113 8.454 8.270 0.134 0.010 0.429 230 P HA -0.196 4.387 4.420 0.273 0.000 0.214 230 P C 1.607 178.988 177.300 0.135 0.000 1.162 230 P CA 2.833 65.996 63.100 0.105 0.000 0.879 230 P CB -0.328 31.297 31.700 -0.125 0.000 0.786 231 L N -2.267 119.021 121.223 0.108 0.000 1.997 231 L HA -0.501 3.930 4.340 0.152 0.000 0.216 231 L C 2.139 179.118 176.870 0.181 0.000 1.074 231 L CA 3.514 58.463 54.840 0.182 0.000 0.763 231 L CB -0.191 42.030 42.059 0.271 0.000 0.890 231 L HN 0.117 8.403 8.230 0.094 0.000 0.434 232 S N -1.305 114.497 115.700 0.170 0.000 2.343 232 S HA -0.343 4.046 4.470 -0.136 0.000 0.219 232 S C 2.140 176.781 174.600 0.067 0.000 1.033 232 S CA 3.253 61.480 58.200 0.045 0.000 1.014 232 S CB -0.098 63.184 63.200 0.137 0.000 0.915 232 S HN -0.087 8.246 8.310 0.222 0.111 0.435 233 M N 1.501 121.193 119.600 0.152 0.000 2.073 233 M HA -0.506 4.011 4.480 0.061 0.000 0.258 233 M C 2.413 178.785 176.300 0.119 0.000 1.070 233 M CA 4.271 59.649 55.300 0.130 0.000 1.103 233 M CB 0.020 32.726 32.600 0.177 0.000 1.321 233 M HN -0.256 8.144 8.290 0.184 0.000 0.405 234 W N -3.066 118.206 121.300 -0.047 0.000 2.354 234 W HA -0.306 4.317 4.660 -0.060 0.000 0.315 234 W C 2.608 179.083 176.519 -0.073 0.000 1.206 234 W CA 3.799 61.107 57.345 -0.062 0.000 1.290 234 W CB -0.743 28.669 29.460 -0.080 0.000 1.152 234 W HN 0.488 8.939 8.180 0.631 0.107 0.489 235 L N -0.848 120.433 121.223 0.097 0.000 2.127 235 L HA -0.383 3.822 4.340 -0.225 0.000 0.211 235 L C 1.896 178.691 176.870 -0.124 0.000 1.089 235 L CA 2.848 57.599 54.840 -0.149 0.000 0.757 235 L CB -0.435 41.447 42.059 -0.295 0.000 0.899 235 L HN 0.234 8.454 8.230 0.158 0.105 0.434 236 R N -2.774 117.688 120.500 -0.062 0.000 2.120 236 R HA -0.367 3.914 4.340 -0.099 0.000 0.234 236 R C 1.890 178.161 176.300 -0.048 0.000 1.123 236 R CA 2.463 58.524 56.100 -0.065 0.000 0.975 236 R CB -0.777 29.501 30.300 -0.036 0.000 0.866 236 R HN 0.275 8.406 8.270 -0.018 0.129 0.446 237 H N 0.209 119.205 119.070 -0.124 0.000 2.357 237 H HA -0.198 4.432 4.556 -0.128 -0.150 0.301 237 H C 2.099 177.363 175.328 -0.108 0.000 1.082 237 H CA 3.364 59.331 56.048 -0.136 0.000 1.342 237 H CB -0.140 29.500 29.762 -0.202 0.000 1.389 237 H HN -0.327 7.859 8.280 0.063 0.132 0.511 238 Q N -2.040 117.691 119.800 -0.114 0.000 2.135 238 Q HA -0.406 3.838 4.340 -0.160 0.000 0.204 238 Q C 2.305 178.204 176.000 -0.170 0.000 0.981 238 Q CA 3.359 59.073 55.803 -0.148 0.000 0.856 238 Q CB -0.223 28.447 28.738 -0.113 0.000 0.902 238 Q HN -0.561 7.697 8.270 -0.020 0.000 0.425 239 R N -1.748 118.660 120.500 -0.154 0.000 2.120 239 R HA -0.334 3.945 4.340 -0.103 0.000 0.234 239 R C 1.940 178.160 176.300 -0.134 0.000 1.123 239 R CA 2.812 58.838 56.100 -0.124 0.000 0.975 239 R CB -0.194 30.043 30.300 -0.105 0.000 0.866 239 R HN -0.608 7.470 8.270 -0.147 0.103 0.446 240 Q N -1.887 117.799 119.800 -0.190 0.000 2.079 240 Q HA -0.236 4.027 4.340 -0.129 0.000 0.200 240 Q C 2.860 178.748 176.000 -0.188 0.000 0.974 240 Q CA 2.680 58.369 55.803 -0.190 0.000 0.840 240 Q CB -0.078 28.511 28.738 -0.249 0.000 0.898 240 Q HN -0.607 7.397 8.270 -0.226 0.131 0.430 241 I N -1.574 118.850 120.570 -0.244 0.000 2.493 241 I HA -0.275 3.871 4.170 -0.155 -0.069 0.254 241 I C 1.610 177.669 176.117 -0.097 0.000 1.160 241 I CA 1.059 62.257 61.300 -0.170 0.000 1.445 241 I CB -1.618 36.278 38.000 -0.173 0.000 1.086 241 I HN -0.597 7.416 8.210 -0.330 0.000 0.433 242 K N -0.691 119.656 120.400 -0.088 0.000 2.228 242 K HA -0.359 3.941 4.320 -0.034 0.000 0.205 242 K C 0.557 177.133 176.600 -0.041 0.000 1.045 242 K CA 1.890 58.147 56.287 -0.050 0.000 0.931 242 K CB 0.090 32.562 32.500 -0.047 0.000 0.727 242 K HN -0.369 7.688 8.250 -0.113 0.126 0.458 243 N N -0.969 117.699 118.700 -0.053 0.000 2.237 243 N HA -0.159 4.561 4.740 -0.033 0.000 0.222 243 N C 0.100 175.592 175.510 -0.031 0.000 1.311 243 N CA 0.683 53.708 53.050 -0.041 0.000 0.880 243 N CB 0.297 38.756 38.487 -0.047 0.000 1.106 243 N HN -0.651 7.538 8.380 -0.072 0.148 0.435 244 E N -1.318 118.869 120.200 -0.023 0.000 2.204 244 E HA -0.283 4.060 4.350 -0.013 0.000 0.194 244 E C -0.595 175.994 176.600 -0.018 0.000 0.989 244 E CA 2.099 58.489 56.400 -0.016 0.000 0.824 244 E CB 0.191 29.884 29.700 -0.012 0.000 0.756 244 E HN 0.241 8.588 8.360 -0.022 0.000 0.477 245 D N 0.000 120.386 120.400 -0.023 0.000 6.856 245 D HA 0.000 4.629 4.640 -0.018 0.000 0.175 245 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 245 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 245 D HN 0.000 8.328 8.370 -0.026 0.026 0.683