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 2jnp_1_A DATA FIRST_RESID 88 DATA SEQUENCE GIPKWRKTHL TYRIVNYTPD LPKDAVDSAV EKALKVWEEV TPLTFSRLYE DATA SEQUENCE GEADIMISFA VREHGDFYPF DGPGNVLAHA YAPGPGINGD AHFDDDEQWT DATA SEQUENCE KDTTGTNLFL VAAHEIGHSL GLFHSANTEA LMYPLYHSLT DLTRFRLSQD DATA SEQUENCE DINGIQSLYG P 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 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.929 3.960 -0.052 0.000 0.244 88 G C 0.000 174.893 174.900 -0.012 0.000 0.946 88 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 89 I N -0.958 119.616 120.570 0.007 0.000 2.512 89 I HA 0.275 4.455 4.170 0.016 0.000 0.247 89 I C -1.058 175.071 176.117 0.019 0.000 1.094 89 I CA -1.500 59.811 61.300 0.018 0.000 1.427 89 I CB -2.019 35.999 38.000 0.030 0.000 1.149 89 I HN 0.209 8.425 8.210 0.011 0.000 0.438 90 P HA -0.003 4.426 4.420 0.016 0.000 0.272 90 P C 0.084 177.400 177.300 0.027 0.000 1.223 90 P CA -0.751 62.361 63.100 0.020 0.000 0.784 90 P CB 0.621 32.333 31.700 0.020 0.000 0.923 91 K N 2.173 122.583 120.400 0.016 0.000 2.160 91 K HA -0.194 4.178 4.320 0.088 0.000 0.263 91 K C 0.739 177.431 176.600 0.153 0.000 1.120 91 K CA 0.609 56.925 56.287 0.049 0.000 1.115 91 K CB -2.409 30.070 32.500 -0.034 0.000 0.971 91 K HN 0.482 8.725 8.250 -0.010 0.000 0.400 92 W N 2.928 124.176 121.300 -0.087 0.000 5.692 92 W HA -0.377 4.245 4.660 -0.065 0.000 0.371 92 W C -0.618 175.851 176.519 -0.083 0.000 1.354 92 W CA 1.565 58.863 57.345 -0.079 0.000 0.955 92 W CB -2.305 27.106 29.460 -0.082 0.000 2.465 92 W HN 0.544 8.922 8.180 0.329 0.000 1.554 93 R N -9.401 111.137 120.500 0.064 0.000 3.922 93 R HA -0.515 3.818 4.340 -0.012 0.000 0.447 93 R C -0.785 175.485 176.300 -0.050 0.000 1.035 93 R CA 1.441 57.539 56.100 -0.003 0.000 1.289 93 R CB -2.836 27.454 30.300 -0.016 0.000 1.906 93 R HN 0.170 8.328 8.270 0.066 0.152 0.540 94 K N 0.962 121.324 120.400 -0.063 0.000 2.326 94 K HA -0.082 4.120 4.320 -0.197 0.000 0.275 94 K C -0.026 176.438 176.600 -0.226 0.000 1.018 94 K CA 0.372 56.552 56.287 -0.179 0.000 0.962 94 K CB 0.492 32.857 32.500 -0.224 0.000 0.953 94 K HN -0.065 8.006 8.250 -0.002 0.178 0.475 95 T N -2.189 112.187 114.554 -0.297 0.000 3.054 95 T HA 0.172 4.273 4.350 -0.416 0.000 0.255 95 T C -1.504 173.103 174.700 -0.156 0.000 1.035 95 T CA 0.523 62.404 62.100 -0.365 0.000 0.941 95 T CB 0.376 68.894 68.868 -0.584 0.000 1.026 95 T HN 0.368 8.431 8.240 -0.296 0.000 0.533 96 H N -0.976 118.019 119.070 -0.126 0.000 2.856 96 H HA 0.889 5.645 4.556 -0.067 -0.241 0.355 96 H C -1.238 174.080 175.328 -0.018 0.000 1.079 96 H CA -2.360 53.650 56.048 -0.065 0.000 1.240 96 H CB 2.961 32.686 29.762 -0.062 0.000 1.701 96 H HN -0.818 7.156 8.280 -0.416 0.056 0.527 97 L N -1.808 119.497 121.223 0.137 0.000 2.403 97 L HA 0.633 5.097 4.340 -0.012 -0.131 0.253 97 L C -1.614 175.325 176.870 0.114 0.000 1.045 97 L CA -1.835 53.029 54.840 0.039 0.000 0.845 97 L CB 3.154 45.160 42.059 -0.089 0.000 1.447 97 L HN 0.051 8.420 8.230 0.231 0.000 0.411 98 T N -4.170 110.360 114.554 -0.039 0.000 2.824 98 T HA 0.426 5.024 4.350 0.192 -0.133 0.282 98 T C -1.141 173.488 174.700 -0.119 0.000 0.993 98 T CA -1.595 60.521 62.100 0.027 0.000 0.967 98 T CB 2.243 71.126 68.868 0.026 0.000 0.960 98 T HN -0.003 8.403 8.240 -0.131 -0.245 0.441 99 Y N 3.883 124.206 120.300 0.039 0.000 2.377 99 Y HA 0.431 5.144 4.550 -0.023 -0.177 0.339 99 Y C -1.712 174.182 175.900 -0.010 0.000 1.011 99 Y CA -1.142 56.957 58.100 -0.001 0.000 1.093 99 Y CB 3.626 42.080 38.460 -0.011 0.000 1.201 99 Y HN 0.847 9.329 8.280 0.336 0.000 0.455 100 R N 3.997 124.550 120.500 0.088 0.000 2.358 100 R HA 0.618 5.159 4.340 0.037 -0.179 0.309 100 R C -1.626 174.669 176.300 -0.008 0.000 1.026 100 R CA -2.018 54.084 56.100 0.003 0.000 0.909 100 R CB 2.626 32.863 30.300 -0.104 0.000 1.153 100 R HN 0.756 9.062 8.270 0.060 0.000 0.515 101 I N 6.866 127.454 120.570 0.030 0.000 2.578 101 I HA -0.146 4.087 4.170 -0.068 -0.104 0.286 101 I C -0.115 176.020 176.117 0.031 0.000 1.126 101 I CA 1.054 62.355 61.300 0.001 0.000 1.380 101 I CB -0.715 37.299 38.000 0.024 0.000 1.408 101 I HN 0.699 8.955 8.210 0.076 0.000 0.532 102 V N 0.601 120.510 119.914 -0.008 0.000 3.157 102 V HA 0.374 4.585 4.120 0.151 0.000 0.361 102 V C -1.985 174.206 176.094 0.162 0.000 1.421 102 V CA -1.428 60.919 62.300 0.078 0.000 1.213 102 V CB 0.682 32.510 31.823 0.008 0.000 1.164 102 V HN 0.806 8.847 8.190 -0.069 0.108 0.559 103 N N -0.262 118.449 118.700 0.018 0.000 2.483 103 N HA 0.071 4.987 4.740 0.204 -0.053 0.285 103 N C -1.681 173.829 175.510 -0.000 0.000 1.210 103 N CA -1.116 51.914 53.050 -0.034 0.000 0.931 103 N CB 2.896 41.133 38.487 -0.418 0.000 1.220 103 N HN -0.835 7.508 8.380 -0.062 0.000 0.542 104 Y N -3.673 116.498 120.300 -0.215 0.000 2.376 104 Y HA 0.287 4.729 4.550 -0.179 0.000 0.321 104 Y C -2.190 173.593 175.900 -0.196 0.000 1.189 104 Y CA -1.879 56.096 58.100 -0.209 0.000 1.069 104 Y CB 1.848 40.172 38.460 -0.228 0.000 1.292 104 Y HN -0.107 7.933 8.280 -0.400 0.000 0.430 105 T N 3.751 118.265 114.554 -0.067 0.000 2.897 105 T HA 0.390 4.642 4.350 -0.164 0.000 0.294 105 T C -0.342 174.403 174.700 0.075 0.000 1.004 105 T CA -1.949 60.118 62.100 -0.054 0.000 1.106 105 T CB 0.608 69.487 68.868 0.017 0.000 0.949 105 T HN 0.078 8.311 8.240 -0.012 0.000 0.520 106 P HA 0.171 4.659 4.420 0.112 0.000 0.216 106 P C 0.278 177.618 177.300 0.067 0.000 1.151 106 P CA 1.709 64.863 63.100 0.091 0.000 0.863 106 P CB 0.464 32.215 31.700 0.084 0.000 0.790 107 D N -1.151 119.292 120.400 0.072 0.000 2.190 107 D HA -0.235 4.443 4.640 0.064 0.000 0.200 107 D C -0.433 175.914 176.300 0.077 0.000 0.992 107 D CA 2.662 56.708 54.000 0.078 0.000 0.854 107 D CB -0.210 40.652 40.800 0.105 0.000 0.936 107 D HN 0.391 8.803 8.370 0.071 0.000 0.462 108 L N -2.957 118.317 121.223 0.085 0.000 2.333 108 L HA 0.490 4.871 4.340 0.067 0.000 0.269 108 L C -2.405 174.501 176.870 0.060 0.000 1.010 108 L CA -3.186 51.701 54.840 0.078 0.000 0.818 108 L CB 2.124 44.246 42.059 0.104 0.000 1.306 108 L HN -0.732 7.502 8.230 0.086 0.047 0.430 109 P HA 0.127 4.561 4.420 0.024 0.000 0.273 109 P C 0.403 177.722 177.300 0.032 0.000 1.250 109 P CA -0.857 62.261 63.100 0.030 0.000 0.793 109 P CB 0.926 32.638 31.700 0.019 0.000 1.011 110 K N 0.848 121.258 120.400 0.016 0.000 2.103 110 K HA -0.373 3.962 4.320 0.024 0.000 0.207 110 K C 1.724 178.334 176.600 0.018 0.000 1.048 110 K CA 3.954 60.248 56.287 0.012 0.000 0.930 110 K CB -0.586 31.906 32.500 -0.013 0.000 0.716 110 K HN 0.549 8.801 8.250 0.003 0.000 0.444 111 D N -2.333 118.076 120.400 0.014 0.000 2.228 111 D HA -0.281 4.366 4.640 0.012 0.000 0.203 111 D C 2.023 178.340 176.300 0.030 0.000 0.988 111 D CA 3.688 57.698 54.000 0.016 0.000 0.864 111 D CB -0.703 40.103 40.800 0.011 0.000 0.928 111 D HN 0.326 8.695 8.370 0.008 0.006 0.469 112 A N -0.651 122.195 122.820 0.045 0.000 1.878 112 A HA -0.121 4.236 4.320 0.062 0.000 0.213 112 A C 1.892 179.533 177.584 0.094 0.000 1.192 112 A CA 3.039 55.118 52.037 0.070 0.000 0.619 112 A CB -0.323 18.727 19.000 0.083 0.000 0.837 112 A HN -0.101 7.878 8.150 0.042 0.196 0.446 113 V N -0.327 119.635 119.914 0.079 0.000 2.307 113 V HA -0.480 3.725 4.120 0.142 0.000 0.245 113 V C 1.716 177.841 176.094 0.052 0.000 1.045 113 V CA 3.814 66.158 62.300 0.073 0.000 1.024 113 V CB 0.240 32.066 31.823 0.005 0.000 0.651 113 V HN -0.650 7.508 8.190 0.061 0.068 0.449 114 D N -0.543 119.877 120.400 0.033 0.000 2.103 114 D HA -0.378 4.277 4.640 0.024 0.000 0.190 114 D C 2.441 178.765 176.300 0.039 0.000 0.997 114 D CA 4.471 58.489 54.000 0.030 0.000 0.833 114 D CB -0.445 40.369 40.800 0.023 0.000 0.961 114 D HN 0.479 8.764 8.370 0.029 0.102 0.447 115 S N -1.052 114.671 115.700 0.039 0.000 2.453 115 S HA -0.211 4.270 4.470 0.019 0.000 0.231 115 S C 1.530 176.159 174.600 0.049 0.000 1.005 115 S CA 2.759 60.976 58.200 0.027 0.000 0.949 115 S CB -0.421 62.782 63.200 0.006 0.000 0.774 115 S HN -0.567 7.653 8.310 0.037 0.111 0.510 116 A N 1.888 124.774 122.820 0.110 0.000 1.898 116 A HA -0.185 4.264 4.320 0.215 0.000 0.216 116 A C 1.992 179.702 177.584 0.210 0.000 1.181 116 A CA 3.187 55.347 52.037 0.205 0.000 0.620 116 A CB -0.826 18.343 19.000 0.283 0.000 0.819 116 A HN 0.213 8.326 8.150 0.110 0.103 0.442 117 V N -0.879 119.123 119.914 0.147 0.000 2.358 117 V HA -0.533 3.661 4.120 0.123 0.000 0.246 117 V C 1.662 177.759 176.094 0.004 0.000 1.047 117 V CA 5.119 67.468 62.300 0.080 0.000 1.035 117 V CB -0.393 31.447 31.823 0.028 0.000 0.658 117 V HN -0.294 7.971 8.190 0.125 0.000 0.452 118 E N 0.328 120.537 120.200 0.015 0.000 2.017 118 E HA -0.449 3.887 4.350 -0.024 0.000 0.193 118 E C 1.776 178.382 176.600 0.009 0.000 0.997 118 E CA 3.659 60.060 56.400 0.001 0.000 0.804 118 E CB -0.072 29.639 29.700 0.018 0.000 0.757 118 E HN 0.095 8.475 8.360 0.033 0.000 0.448 119 K N -0.494 119.911 120.400 0.007 0.000 2.059 119 K HA -0.386 3.897 4.320 -0.062 0.000 0.212 119 K C 2.187 178.832 176.600 0.075 0.000 1.050 119 K CA 2.562 58.824 56.287 -0.041 0.000 0.927 119 K CB -0.638 31.738 32.500 -0.206 0.000 0.714 119 K HN -0.024 8.120 8.250 0.008 0.111 0.447 120 A N -1.018 121.922 122.820 0.200 0.000 1.852 120 A HA -0.389 4.140 4.320 0.348 0.000 0.217 120 A C 2.034 179.711 177.584 0.154 0.000 1.215 120 A CA 3.126 55.309 52.037 0.245 0.000 0.641 120 A CB -0.703 18.429 19.000 0.220 0.000 0.838 120 A HN -0.418 7.851 8.150 0.198 0.000 0.450 121 L N -2.030 119.151 121.223 -0.071 0.000 1.978 121 L HA -0.547 3.389 4.340 -0.673 0.000 0.218 121 L C 2.252 179.159 176.870 0.062 0.000 1.075 121 L CA 3.222 57.831 54.840 -0.385 0.000 0.767 121 L CB -0.329 41.375 42.059 -0.591 0.000 0.890 121 L HN -0.417 7.749 8.230 -0.107 0.000 0.434 122 K N -3.087 117.405 120.400 0.153 0.000 2.280 122 K HA -0.250 4.303 4.320 0.388 0.000 0.202 122 K C 2.382 179.106 176.600 0.206 0.000 1.047 122 K CA 2.625 59.055 56.287 0.238 0.000 0.942 122 K CB -0.592 31.991 32.500 0.138 0.000 0.739 122 K HN 0.244 8.535 8.250 0.068 0.000 0.457 123 V N -0.082 119.919 119.914 0.144 0.000 2.591 123 V HA -0.264 3.904 4.120 0.079 0.000 0.249 123 V C 0.940 177.068 176.094 0.055 0.000 1.053 123 V CA 3.611 65.950 62.300 0.065 0.000 1.068 123 V CB 0.117 31.962 31.823 0.036 0.000 0.689 123 V HN -0.541 7.576 8.190 0.130 0.151 0.462 124 W N -0.789 120.644 121.300 0.222 0.000 2.402 124 W HA -0.415 4.375 4.660 0.216 0.000 0.286 124 W C 1.963 178.686 176.519 0.338 0.000 1.221 124 W CA 3.779 61.288 57.345 0.272 0.000 1.257 124 W CB -0.186 29.425 29.460 0.251 0.000 1.120 124 W HN -0.586 7.777 8.180 0.305 0.000 0.551 125 E N -0.328 120.243 120.200 0.618 0.000 2.150 125 E HA -0.245 4.466 4.350 0.279 -0.194 0.193 125 E C 1.304 178.030 176.600 0.211 0.000 0.985 125 E CA 2.368 58.976 56.400 0.346 0.000 0.814 125 E CB -0.147 29.730 29.700 0.294 0.000 0.752 125 E HN -0.626 8.181 8.360 0.744 0.000 0.466 126 E N -1.687 118.624 120.200 0.185 0.000 2.150 126 E HA -0.191 4.216 4.350 0.094 0.000 0.193 126 E C 1.751 178.408 176.600 0.096 0.000 0.985 126 E CA 2.376 58.842 56.400 0.110 0.000 0.814 126 E CB 0.312 30.059 29.700 0.079 0.000 0.752 126 E HN -0.607 7.780 8.360 0.214 0.101 0.466 127 V N -6.754 113.235 119.914 0.125 0.000 3.471 127 V HA 0.235 4.401 4.120 0.076 0.000 0.258 127 V C -0.311 175.869 176.094 0.143 0.000 1.192 127 V CA 0.053 62.422 62.300 0.115 0.000 1.116 127 V CB 1.466 33.349 31.823 0.100 0.000 0.792 127 V HN -0.544 7.742 8.190 0.159 0.000 0.459 128 T N -3.343 111.321 114.554 0.183 0.000 2.889 128 T HA 0.404 4.802 4.350 0.081 0.000 0.315 128 T C -2.435 172.352 174.700 0.144 0.000 1.291 128 T CA -2.416 59.774 62.100 0.151 0.000 1.028 128 T CB 1.687 70.680 68.868 0.208 0.000 1.235 128 T HN -0.666 7.705 8.240 0.219 0.000 0.491 129 P HA 0.105 4.577 4.420 0.087 0.000 0.253 129 P C -1.162 176.306 177.300 0.279 0.000 1.281 129 P CA -0.105 63.073 63.100 0.130 0.000 0.792 129 P CB -0.142 31.595 31.700 0.060 0.000 1.193 130 L N 0.682 122.100 121.223 0.326 0.000 2.455 130 L HA -0.105 4.316 4.340 0.136 0.000 0.272 130 L C -0.116 176.580 176.870 -0.289 0.000 1.174 130 L CA 0.049 54.987 54.840 0.164 0.000 0.869 130 L CB 0.837 43.059 42.059 0.271 0.000 1.130 130 L HN -0.764 7.560 8.230 0.308 0.091 0.474 131 T N 1.243 115.570 114.554 -0.379 0.000 2.940 131 T HA 0.338 4.043 4.350 -1.075 0.000 0.288 131 T C -1.403 172.955 174.700 -0.571 0.000 1.033 131 T CA -1.928 59.783 62.100 -0.649 0.000 1.033 131 T CB 2.191 70.918 68.868 -0.236 0.000 1.079 131 T HN -0.081 8.052 8.240 -0.178 0.000 0.496 132 F N -3.975 116.082 119.950 0.180 0.000 2.741 132 F HA 0.873 5.722 4.527 0.224 -0.188 0.311 132 F C -1.829 174.078 175.800 0.179 0.000 1.149 132 F CA -2.361 55.776 58.000 0.229 0.000 0.930 132 F CB 2.119 41.342 39.000 0.372 0.000 1.312 132 F HN -0.177 7.769 8.300 -0.589 0.000 0.450 133 S N -0.101 115.868 115.700 0.448 0.000 2.671 133 S HA 0.341 4.978 4.470 0.280 0.000 0.299 133 S C -1.545 173.232 174.600 0.296 0.000 1.116 133 S CA -1.484 56.896 58.200 0.300 0.000 0.912 133 S CB 2.068 65.381 63.200 0.188 0.000 1.130 133 S HN 0.146 8.756 8.310 0.500 0.000 0.501 134 R N 3.324 123.945 120.500 0.201 0.000 2.451 134 R HA 0.919 5.601 4.340 0.215 -0.212 0.307 134 R C -1.353 175.031 176.300 0.140 0.000 0.965 134 R CA -1.275 54.927 56.100 0.170 0.000 0.865 134 R CB 0.298 30.667 30.300 0.115 0.000 1.174 134 R HN 0.206 8.577 8.270 0.168 0.000 0.455 135 L N -1.019 120.289 121.223 0.142 0.000 2.775 135 L HA 0.535 4.968 4.340 0.154 0.000 0.263 135 L C -1.819 175.146 176.870 0.158 0.000 1.017 135 L CA -0.834 54.092 54.840 0.143 0.000 0.891 135 L CB 2.027 44.155 42.059 0.115 0.000 1.482 135 L HN 0.560 8.877 8.230 0.144 0.000 0.410 136 Y N 0.774 121.088 120.300 0.025 0.000 2.503 136 Y HA -0.060 4.500 4.550 0.017 0.000 0.278 136 Y C 1.106 177.013 175.900 0.011 0.000 1.111 136 Y CA 1.982 60.092 58.100 0.016 0.000 1.270 136 Y CB 0.487 38.953 38.460 0.009 0.000 1.063 136 Y HN 0.523 8.965 8.280 0.271 0.000 0.548 137 E N -0.419 119.834 120.200 0.089 0.000 2.884 137 E HA -0.427 3.968 4.350 0.074 0.000 0.224 137 E C 0.278 176.881 176.600 0.006 0.000 0.921 137 E CA 2.706 59.132 56.400 0.043 0.000 1.498 137 E CB -0.796 28.912 29.700 0.013 0.000 1.476 137 E HN 0.289 8.727 8.360 0.130 0.000 0.464 138 G N -2.526 106.233 108.800 -0.068 0.000 4.152 138 G HA2 -0.123 3.758 3.960 -0.131 0.000 0.232 138 G HA3 -0.123 3.815 3.960 -0.036 0.000 0.232 138 G C -1.639 173.202 174.900 -0.098 0.000 3.663 138 G CA -0.337 44.713 45.100 -0.084 0.000 0.661 138 G HN -0.444 7.792 8.290 -0.090 0.000 0.251 139 E N -2.508 117.609 120.200 -0.138 0.000 7.400 139 E HA -0.357 3.911 4.350 -0.138 0.000 0.205 139 E C -1.707 174.828 176.600 -0.108 0.000 0.921 139 E CA 0.336 56.664 56.400 -0.120 0.000 1.648 139 E CB -0.264 29.382 29.700 -0.091 0.000 0.902 139 E HN -0.102 8.142 8.360 -0.193 0.000 0.268 140 A N 3.992 126.742 122.820 -0.116 0.000 2.517 140 A HA 0.061 4.326 4.320 -0.092 0.000 0.280 140 A C -0.777 176.718 177.584 -0.148 0.000 1.353 140 A CA -1.108 50.862 52.037 -0.111 0.000 0.907 140 A CB 1.776 20.722 19.000 -0.090 0.000 1.495 140 A HN 0.020 8.094 8.150 -0.127 0.000 0.506 141 D N -0.505 119.791 120.400 -0.174 0.000 2.092 141 D HA -0.199 4.310 4.640 -0.219 0.000 0.193 141 D C 0.853 176.990 176.300 -0.272 0.000 0.994 141 D CA 3.205 57.067 54.000 -0.230 0.000 0.828 141 D CB 0.592 41.242 40.800 -0.250 0.000 0.963 141 D HN -0.244 8.038 8.370 -0.148 0.000 0.450 142 I N -1.836 118.521 120.570 -0.355 0.000 2.330 142 I HA 0.219 4.407 4.170 -0.258 -0.174 0.289 142 I C -1.561 174.449 176.117 -0.178 0.000 1.001 142 I CA -1.035 60.057 61.300 -0.346 0.000 1.193 142 I CB 1.255 38.834 38.000 -0.703 0.000 1.345 142 I HN 0.294 8.173 8.210 -0.379 0.103 0.461 143 M N 8.310 127.836 119.600 -0.123 0.000 2.238 143 M HA 0.483 5.027 4.480 -0.090 -0.118 0.350 143 M C -2.062 174.189 176.300 -0.081 0.000 1.138 143 M CA -1.157 54.084 55.300 -0.098 0.000 1.040 143 M CB 2.477 35.012 32.600 -0.107 0.000 1.639 143 M HN -0.219 8.117 8.290 -0.124 -0.120 0.451 144 I N 7.558 128.082 120.570 -0.076 0.000 2.464 144 I HA 0.273 4.514 4.170 -0.103 -0.132 0.277 144 I C -2.188 173.821 176.117 -0.181 0.000 1.040 144 I CA -0.616 60.611 61.300 -0.123 0.000 1.153 144 I CB 0.324 38.261 38.000 -0.106 0.000 1.274 144 I HN 1.018 9.187 8.210 -0.069 0.000 0.469 145 S N 5.244 120.855 115.700 -0.149 0.000 2.607 145 S HA 0.445 5.076 4.470 0.044 -0.134 0.303 145 S C -0.742 173.902 174.600 0.074 0.000 1.086 145 S CA -3.100 55.095 58.200 -0.008 0.000 0.995 145 S CB 2.220 65.427 63.200 0.012 0.000 1.084 145 S HN 0.254 8.449 8.310 -0.192 0.000 0.507 146 F N 2.366 122.273 119.950 -0.072 0.000 2.459 146 F HA 0.269 4.670 4.527 -0.210 0.000 0.346 146 F C -1.661 174.117 175.800 -0.037 0.000 1.128 146 F CA -1.981 55.927 58.000 -0.153 0.000 1.268 146 F CB 0.569 39.347 39.000 -0.369 0.000 1.161 146 F HN -0.418 8.223 8.300 0.568 0.000 0.583 147 A N 2.809 125.539 122.820 -0.149 0.000 2.335 147 A HA 0.386 4.443 4.320 -0.439 0.000 0.304 147 A C -2.744 174.792 177.584 -0.079 0.000 1.118 147 A CA -1.124 50.753 52.037 -0.266 0.000 0.757 147 A CB 3.146 21.932 19.000 -0.356 0.000 1.188 147 A HN 0.589 8.726 8.150 -0.022 0.000 0.460 148 V N 5.182 125.059 119.914 -0.061 0.000 2.462 148 V HA 0.155 4.426 4.120 0.062 -0.115 0.288 148 V C -0.580 175.534 176.094 0.033 0.000 1.020 148 V CA -1.753 60.573 62.300 0.043 0.000 0.857 148 V CB 1.744 33.641 31.823 0.124 0.000 1.013 148 V HN 0.157 8.242 8.190 -0.176 0.000 0.431 149 R N 4.845 125.398 120.500 0.089 0.000 3.913 149 R HA -0.368 4.203 4.340 0.385 0.000 0.308 149 R C -0.833 175.567 176.300 0.167 0.000 1.225 149 R CA 1.837 58.036 56.100 0.164 0.000 0.869 149 R CB -2.700 27.517 30.300 -0.138 0.000 1.266 149 R HN 0.804 9.678 8.270 0.126 -0.528 0.534 150 E N -3.039 117.212 120.200 0.086 0.000 2.511 150 E HA 0.106 4.482 4.350 0.043 0.000 0.209 150 E C 0.343 176.956 176.600 0.021 0.000 0.986 150 E CA 0.367 56.782 56.400 0.026 0.000 0.974 150 E CB 0.138 29.799 29.700 -0.064 0.000 1.030 150 E HN 0.040 8.343 8.360 0.057 0.091 0.490 151 H N 1.650 120.696 119.070 -0.040 0.000 2.682 151 H HA 0.082 4.539 4.556 -0.166 0.000 0.293 151 H C 0.331 175.673 175.328 0.023 0.000 1.080 151 H CA -0.909 55.100 56.048 -0.064 0.000 1.189 151 H CB -0.615 29.114 29.762 -0.056 0.000 1.311 151 H HN 0.049 8.441 8.280 0.186 0.000 0.599 152 G N 0.004 108.741 108.800 -0.105 0.000 3.028 152 G HA2 -0.221 3.695 3.960 -0.074 0.000 0.205 152 G HA3 -0.221 3.710 3.960 -0.050 0.000 0.205 152 G C -0.112 174.684 174.900 -0.173 0.000 1.182 152 G CA 0.773 45.813 45.100 -0.100 0.000 0.860 152 G HN -0.129 8.003 8.290 -0.044 0.131 0.507 153 D N 0.046 120.290 120.400 -0.260 0.000 2.277 153 D HA -0.094 4.439 4.640 -0.177 0.000 0.208 153 D C 0.177 176.310 176.300 -0.279 0.000 0.962 153 D CA 0.932 54.814 54.000 -0.197 0.000 0.865 153 D CB 0.128 40.896 40.800 -0.053 0.000 0.939 153 D HN -0.388 7.578 8.370 -0.427 0.148 0.510 154 F N -2.275 117.313 119.950 -0.603 0.000 2.754 154 F HA 0.066 4.277 4.527 -0.528 0.000 0.316 154 F C -1.054 174.239 175.800 -0.845 0.000 0.959 154 F CA 1.052 58.536 58.000 -0.861 0.000 1.148 154 F CB 3.209 41.345 39.000 -1.441 0.000 0.951 154 F HN -0.660 7.394 8.300 -0.410 0.000 0.625 155 Y N -5.198 115.146 120.300 0.073 0.000 2.264 155 Y HA 0.281 4.831 4.550 0.000 0.000 0.315 155 Y C -3.444 172.465 175.900 0.014 0.000 1.262 155 Y CA -3.645 54.477 58.100 0.038 0.000 1.176 155 Y CB -1.435 37.074 38.460 0.081 0.000 1.283 155 Y HN -0.327 7.782 8.280 -0.285 0.000 0.405 156 P HA 0.032 4.556 4.420 0.173 0.000 0.302 156 P C -1.015 176.333 177.300 0.081 0.000 1.301 156 P CA -1.093 62.067 63.100 0.099 0.000 0.745 156 P CB 1.144 32.849 31.700 0.007 0.000 1.331 157 F N -4.176 115.825 119.950 0.084 0.000 2.514 157 F HA -0.210 4.460 4.527 0.074 -0.098 0.399 157 F C 0.650 176.483 175.800 0.055 0.000 1.011 157 F CA -0.229 57.812 58.000 0.067 0.000 1.109 157 F CB -0.575 38.456 39.000 0.051 0.000 0.980 157 F HN -0.034 8.599 8.300 0.556 0.000 0.538 158 D N 4.663 125.112 120.400 0.082 0.000 2.379 158 D HA -0.101 4.502 4.640 -0.062 0.000 0.218 158 D C 0.812 177.150 176.300 0.063 0.000 1.006 158 D CA -0.135 53.870 54.000 0.007 0.000 0.893 158 D CB 0.460 41.239 40.800 -0.035 0.000 1.019 158 D HN -0.061 8.382 8.370 0.121 0.000 0.503 159 G N 1.988 110.854 108.800 0.109 0.000 2.596 159 G HA2 -0.359 3.859 3.960 0.104 0.000 0.304 159 G HA3 -0.359 3.667 3.960 0.110 0.000 0.304 159 G C -2.086 172.834 174.900 0.032 0.000 1.189 159 G CA -0.255 44.901 45.100 0.092 0.000 0.986 159 G HN 0.207 8.574 8.290 0.128 0.000 0.548 160 P HA -0.116 4.506 4.420 -0.019 -0.214 0.262 160 P C -0.903 176.381 177.300 -0.026 0.000 1.455 160 P CA -0.001 63.094 63.100 -0.007 0.000 1.217 160 P CB -1.382 30.319 31.700 0.001 0.000 1.625 161 G N 3.900 112.670 108.800 -0.050 0.000 2.691 161 G HA2 -0.004 3.915 3.960 -0.067 0.000 0.298 161 G HA3 -0.004 4.020 3.960 -0.069 -0.106 0.298 161 G C -1.402 173.431 174.900 -0.112 0.000 1.471 161 G CA -0.414 44.642 45.100 -0.073 0.000 0.912 161 G HN -0.727 7.675 8.290 -0.057 -0.146 0.553 162 N N 1.030 119.655 118.700 -0.124 0.000 2.049 162 N HA -0.360 4.298 4.740 -0.136 0.000 0.198 162 N C 0.407 175.792 175.510 -0.208 0.000 1.030 162 N CA 1.904 54.863 53.050 -0.152 0.000 0.870 162 N CB -0.107 38.296 38.487 -0.140 0.000 1.045 162 N HN 0.093 8.410 8.380 -0.105 0.000 0.434 163 V N 1.204 120.963 119.914 -0.258 0.000 2.529 163 V HA -0.256 3.673 4.120 -0.317 0.000 0.292 163 V C -0.933 175.005 176.094 -0.260 0.000 1.028 163 V CA 0.915 63.010 62.300 -0.342 0.000 1.074 163 V CB 0.568 32.004 31.823 -0.645 0.000 0.958 163 V HN -0.291 7.750 8.190 -0.248 0.000 0.481 164 L N 5.927 127.008 121.223 -0.237 0.000 2.666 164 L HA 0.264 4.823 4.340 -0.123 -0.292 0.184 164 L C -1.334 175.510 176.870 -0.044 0.000 1.092 164 L CA 0.050 54.782 54.840 -0.180 0.000 0.857 164 L CB 1.741 43.586 42.059 -0.357 0.000 1.281 164 L HN -0.021 8.052 8.230 -0.261 0.000 0.489 165 A N -6.232 116.542 122.820 -0.076 0.000 2.589 165 A HA 0.389 4.826 4.320 0.034 -0.096 0.296 165 A C -1.975 175.639 177.584 0.049 0.000 1.062 165 A CA -0.810 51.243 52.037 0.026 0.000 0.686 165 A CB 2.643 21.680 19.000 0.060 0.000 1.282 165 A HN -0.595 7.461 8.150 -0.157 0.000 0.404 166 H N 0.191 119.233 119.070 -0.046 0.000 2.834 166 H HA 0.400 4.854 4.556 -0.169 0.000 0.369 166 H C -2.745 172.507 175.328 -0.127 0.000 1.174 166 H CA -2.093 53.870 56.048 -0.142 0.000 1.165 166 H CB 2.707 32.340 29.762 -0.215 0.000 1.820 166 H HN 0.561 8.955 8.280 0.190 0.000 0.558 167 A N -1.774 120.894 122.820 -0.253 0.000 2.606 167 A HA 0.624 4.940 4.320 -0.361 -0.213 0.293 167 A C -2.220 175.210 177.584 -0.257 0.000 1.082 167 A CA -0.768 51.122 52.037 -0.246 0.000 0.685 167 A CB 3.508 22.528 19.000 0.033 0.000 1.284 167 A HN 0.241 8.207 8.150 -0.308 0.000 0.408 168 Y N -1.112 119.091 120.300 -0.163 0.000 2.485 168 Y HA 0.275 4.715 4.550 -0.184 0.000 0.345 168 Y C -1.121 174.666 175.900 -0.188 0.000 0.998 168 Y CA 0.205 58.194 58.100 -0.185 0.000 1.059 168 Y CB 3.392 41.737 38.460 -0.191 0.000 1.234 168 Y HN -0.244 8.029 8.280 -0.012 0.000 0.461 169 A N 1.670 124.461 122.820 -0.049 0.000 1.791 169 A HA 0.414 4.767 4.320 -0.115 -0.102 0.177 169 A C -1.867 175.655 177.584 -0.103 0.000 1.851 169 A CA 0.180 52.133 52.037 -0.140 0.000 1.130 169 A CB -0.198 18.634 19.000 -0.281 0.000 0.958 169 A HN 0.340 8.470 8.150 -0.033 0.000 0.637 170 P HA 0.040 4.470 4.420 0.017 0.000 0.225 170 P C -1.297 176.007 177.300 0.008 0.000 1.768 170 P CA -0.221 62.864 63.100 -0.024 0.000 0.943 170 P CB -1.948 29.738 31.700 -0.023 0.000 1.936 171 G N 1.488 110.286 108.800 -0.004 0.000 2.600 171 G HA2 0.354 4.307 3.960 -0.011 0.000 0.303 171 G HA3 0.354 4.248 3.960 -0.109 0.000 0.303 171 G C -2.060 172.855 174.900 0.025 0.000 1.253 171 G CA -2.123 42.961 45.100 -0.027 0.000 0.974 171 G HN -0.292 7.904 8.290 -0.017 0.084 0.483 172 P HA 0.021 4.453 4.420 0.020 0.000 0.212 172 P C -0.073 177.068 177.300 -0.265 0.000 1.171 172 P CA 1.160 64.240 63.100 -0.032 0.000 0.892 172 P CB 1.053 32.816 31.700 0.106 0.000 0.769 173 G N -0.951 107.737 108.800 -0.188 0.000 2.486 173 G HA2 -0.038 3.780 3.960 -0.237 0.000 0.210 173 G HA3 -0.038 3.831 3.960 -0.150 0.000 0.210 173 G C 0.713 175.501 174.900 -0.187 0.000 1.168 173 G CA 0.232 45.215 45.100 -0.195 0.000 0.820 173 G HN -0.357 7.854 8.290 -0.132 0.000 0.544 174 I N -4.522 115.928 120.570 -0.199 0.000 3.369 174 I HA -0.031 4.322 4.170 -0.129 -0.260 0.288 174 I C -0.643 175.385 176.117 -0.148 0.000 1.321 174 I CA -0.917 60.253 61.300 -0.216 0.000 1.358 174 I CB -1.410 36.253 38.000 -0.561 0.000 1.038 174 I HN -0.307 7.778 8.210 -0.209 0.000 0.516 175 N N 2.390 120.982 118.700 -0.181 0.000 2.411 175 N HA -0.318 4.507 4.740 -0.133 -0.165 0.282 175 N C 0.755 176.161 175.510 -0.175 0.000 1.322 175 N CA 0.998 53.938 53.050 -0.183 0.000 0.943 175 N CB -1.369 36.941 38.487 -0.295 0.000 1.266 175 N HN -0.279 7.865 8.380 -0.217 0.106 0.486 176 G N 6.259 114.984 108.800 -0.124 0.000 2.540 176 G HA2 -0.426 3.552 3.960 -0.094 0.000 0.260 176 G HA3 -0.426 3.405 3.960 -0.216 0.000 0.260 176 G C -1.720 173.130 174.900 -0.083 0.000 0.993 176 G CA 0.303 45.325 45.100 -0.130 0.000 1.327 176 G HN 0.149 8.289 8.290 -0.081 0.101 0.485 177 D N 3.445 123.855 120.400 0.016 0.000 2.964 177 D HA 0.646 5.424 4.640 -0.047 -0.166 0.234 177 D C -2.174 174.135 176.300 0.014 0.000 1.223 177 D CA -0.182 53.833 54.000 0.025 0.000 0.889 177 D CB 4.350 45.197 40.800 0.079 0.000 1.609 177 D HN -0.602 7.818 8.370 0.083 0.000 0.523 178 A N 1.582 124.358 122.820 -0.074 0.000 2.515 178 A HA 0.828 5.363 4.320 0.109 -0.150 0.296 178 A C -2.388 175.107 177.584 -0.147 0.000 1.094 178 A CA -1.478 50.566 52.037 0.011 0.000 0.718 178 A CB 4.071 23.143 19.000 0.120 0.000 1.307 178 A HN 1.058 9.035 8.150 -0.117 0.102 0.408 179 H N -1.345 117.876 119.070 0.252 0.000 2.856 179 H HA 1.015 5.839 4.556 0.003 -0.267 0.355 179 H C -1.197 174.253 175.328 0.205 0.000 1.079 179 H CA -1.917 54.145 56.048 0.023 0.000 1.240 179 H CB 4.392 33.892 29.762 -0.438 0.000 1.701 179 H HN 0.393 8.916 8.280 0.405 0.000 0.527 180 F N 1.610 121.530 119.950 -0.049 0.000 2.469 180 F HA 0.231 4.846 4.527 0.147 0.000 0.332 180 F C -1.495 174.232 175.800 -0.122 0.000 1.103 180 F CA -3.312 54.606 58.000 -0.137 0.000 0.979 180 F CB 2.120 40.725 39.000 -0.659 0.000 1.137 180 F HN 0.029 8.489 8.300 0.267 0.000 0.463 181 D N 1.806 122.385 120.400 0.298 0.000 2.393 181 D HA 0.176 5.088 4.640 0.094 -0.215 0.232 181 D C 1.020 177.475 176.300 0.259 0.000 1.192 181 D CA -1.729 52.410 54.000 0.231 0.000 0.882 181 D CB -0.504 40.425 40.800 0.214 0.000 1.038 181 D HN -0.110 8.603 8.370 0.572 0.000 0.499 182 D N 3.215 123.651 120.400 0.060 0.000 2.378 182 D HA -0.136 4.516 4.640 0.020 0.000 0.227 182 D C 0.012 176.375 176.300 0.104 0.000 1.012 182 D CA 1.000 55.018 54.000 0.030 0.000 0.905 182 D CB 0.118 40.873 40.800 -0.074 0.000 0.895 182 D HN 0.441 8.826 8.370 0.025 0.000 0.532 183 D N -2.401 118.086 120.400 0.146 0.000 2.363 183 D HA -0.009 4.694 4.640 0.105 0.000 0.226 183 D C -0.411 175.981 176.300 0.152 0.000 1.020 183 D CA 1.719 55.805 54.000 0.144 0.000 0.892 183 D CB 0.499 41.410 40.800 0.185 0.000 0.900 183 D HN 0.250 8.606 8.370 0.170 0.116 0.531 184 E N -2.307 118.017 120.200 0.206 0.000 2.423 184 E HA 0.234 4.649 4.350 0.108 0.000 0.269 184 E C -2.131 174.610 176.600 0.235 0.000 0.948 184 E CA -1.366 55.131 56.400 0.162 0.000 0.802 184 E CB 2.710 32.454 29.700 0.072 0.000 1.339 184 E HN -0.773 7.686 8.360 0.287 0.072 0.445 185 Q N 3.131 123.003 119.800 0.121 0.000 2.390 185 Q HA 0.194 4.815 4.340 0.199 -0.162 0.249 185 Q C -0.738 175.339 176.000 0.129 0.000 0.996 185 Q CA -1.526 54.362 55.803 0.142 0.000 0.899 185 Q CB 0.006 28.787 28.738 0.072 0.000 1.216 185 Q HN 0.307 8.598 8.270 0.034 0.000 0.465 186 W N 7.679 128.979 121.300 0.001 0.000 2.335 186 W HA 0.159 4.947 4.660 -0.041 -0.152 0.306 186 W C -0.151 176.373 176.519 0.008 0.000 1.216 186 W CA -0.777 56.564 57.345 -0.007 0.000 1.237 186 W CB 0.823 30.294 29.460 0.018 0.000 1.243 186 W HN 0.257 8.742 8.180 0.508 0.000 0.493 187 T N 2.981 117.614 114.554 0.131 0.000 2.916 187 T HA 0.374 4.790 4.350 0.110 0.000 0.292 187 T C -1.185 173.563 174.700 0.081 0.000 1.055 187 T CA -2.141 60.012 62.100 0.089 0.000 1.009 187 T CB 3.269 72.162 68.868 0.041 0.000 1.118 187 T HN 0.832 8.951 8.240 0.009 0.126 0.497 188 K N 1.928 122.377 120.400 0.082 0.000 2.387 188 K HA 0.166 4.533 4.320 0.079 0.000 0.203 188 K C -1.200 175.439 176.600 0.066 0.000 1.030 188 K CA 0.946 57.281 56.287 0.080 0.000 1.099 188 K CB 0.417 32.972 32.500 0.090 0.000 0.863 188 K HN 0.384 8.681 8.250 0.079 0.000 0.529 189 D N -1.878 118.557 120.400 0.059 0.000 2.895 189 D HA 0.114 4.790 4.640 0.060 0.000 0.350 189 D C -0.665 175.671 176.300 0.060 0.000 1.389 189 D CA -0.395 53.638 54.000 0.056 0.000 0.812 189 D CB -0.388 40.438 40.800 0.045 0.000 1.164 189 D HN -0.265 8.139 8.370 0.056 0.000 0.455 190 T N -5.410 109.192 114.554 0.080 0.000 8.089 190 T HA -0.340 4.121 4.350 0.186 0.000 0.315 190 T C 0.491 175.242 174.700 0.084 0.000 2.025 190 T CA 1.545 63.712 62.100 0.112 0.000 3.021 190 T CB -1.213 67.713 68.868 0.097 0.000 2.356 190 T HN -0.181 8.106 8.240 0.078 0.000 1.220 191 T N 1.511 116.099 114.554 0.057 0.000 2.674 191 T HA -0.199 4.167 4.350 0.028 0.000 0.265 191 T C 0.313 175.037 174.700 0.039 0.000 1.039 191 T CA 2.310 64.433 62.100 0.038 0.000 1.150 191 T CB -0.012 68.876 68.868 0.033 0.000 0.864 191 T HN 0.081 8.252 8.240 0.053 0.101 0.427 192 G N -0.212 108.609 108.800 0.036 0.000 3.377 192 G HA2 0.286 4.259 3.960 0.021 0.000 0.182 192 G HA3 0.286 4.234 3.960 -0.021 0.000 0.182 192 G C -1.837 173.032 174.900 -0.051 0.000 1.166 192 G CA -0.067 45.035 45.100 0.004 0.000 0.771 192 G HN -0.717 7.593 8.290 0.033 0.000 0.701 193 T N 4.564 118.971 114.554 -0.246 0.000 2.738 193 T HA -0.070 3.917 4.350 -0.604 0.000 0.294 193 T C -0.775 173.584 174.700 -0.567 0.000 0.914 193 T CA 0.983 62.724 62.100 -0.599 0.000 1.052 193 T CB -0.272 67.953 68.868 -1.072 0.000 0.897 193 T HN 0.017 8.135 8.240 -0.204 0.000 0.522 194 N N 9.721 128.049 118.700 -0.620 0.000 2.410 194 N HA -0.149 4.648 4.740 -0.190 -0.171 0.281 194 N C 0.917 176.218 175.510 -0.349 0.000 1.241 194 N CA -0.019 52.790 53.050 -0.402 0.000 0.998 194 N CB -0.443 37.791 38.487 -0.423 0.000 1.376 194 N HN 0.503 8.347 8.380 -0.893 0.000 0.490 195 L N 8.741 129.921 121.223 -0.072 0.000 1.976 195 L HA -0.445 4.194 4.340 0.499 0.000 0.223 195 L C 0.324 177.291 176.870 0.162 0.000 1.081 195 L CA 4.212 59.190 54.840 0.231 0.000 0.784 195 L CB -0.159 42.093 42.059 0.321 0.000 0.896 195 L HN 0.642 8.757 8.230 -0.027 0.099 0.438 196 F N -1.846 118.095 119.950 -0.015 0.000 2.069 196 F HA -0.346 4.184 4.527 0.005 0.000 0.298 196 F C 1.143 176.857 175.800 -0.143 0.000 1.113 196 F CA 2.138 60.094 58.000 -0.073 0.000 1.214 196 F CB -0.827 38.082 39.000 -0.152 0.000 0.978 196 F HN -0.491 7.934 8.300 0.207 0.000 0.474 197 L N -0.999 119.679 121.223 -0.909 0.000 2.017 197 L HA -0.449 3.054 4.340 -1.396 0.000 0.208 197 L C 1.869 178.459 176.870 -0.467 0.000 1.073 197 L CA 3.404 57.686 54.840 -0.929 0.000 0.745 197 L CB -0.162 41.503 42.059 -0.657 0.000 0.894 197 L HN -0.486 7.686 8.230 -0.576 -0.287 0.432 198 V N -1.405 118.257 119.914 -0.420 0.000 2.343 198 V HA -0.478 3.434 4.120 -0.346 0.000 0.247 198 V C 1.589 177.581 176.094 -0.169 0.000 1.051 198 V CA 4.100 66.179 62.300 -0.368 0.000 1.036 198 V CB -0.659 30.774 31.823 -0.650 0.000 0.654 198 V HN 0.398 8.202 8.190 -0.466 0.106 0.451 199 A N 0.210 122.989 122.820 -0.069 0.000 1.865 199 A HA -0.286 4.300 4.320 0.229 -0.129 0.217 199 A C 1.847 179.553 177.584 0.202 0.000 1.191 199 A CA 3.029 55.177 52.037 0.184 0.000 0.623 199 A CB -0.769 18.466 19.000 0.393 0.000 0.826 199 A HN 0.161 8.279 8.150 -0.053 0.000 0.444 200 A N -2.079 120.813 122.820 0.119 0.000 1.948 200 A HA -0.435 4.104 4.320 0.364 0.000 0.220 200 A C 1.634 179.468 177.584 0.416 0.000 1.177 200 A CA 2.985 55.162 52.037 0.233 0.000 0.636 200 A CB -0.756 18.231 19.000 -0.022 0.000 0.815 200 A HN 0.340 8.477 8.150 -0.023 0.000 0.449 201 H N 0.476 119.647 119.070 0.170 0.000 2.321 201 H HA -0.249 4.534 4.556 0.378 0.000 0.300 201 H C 2.307 177.765 175.328 0.218 0.000 1.087 201 H CA 3.858 60.043 56.048 0.227 0.000 1.319 201 H CB 0.333 30.142 29.762 0.080 0.000 1.379 201 H HN -0.014 8.370 8.280 0.186 0.007 0.501 202 E N -0.741 119.630 120.200 0.285 0.000 2.160 202 E HA -0.375 4.097 4.350 0.204 0.000 0.195 202 E C 2.418 179.109 176.600 0.152 0.000 0.991 202 E CA 3.428 59.962 56.400 0.223 0.000 0.810 202 E CB -0.555 29.318 29.700 0.289 0.000 0.742 202 E HN -0.440 8.013 8.360 0.276 0.073 0.466 203 I N -0.634 120.025 120.570 0.148 0.000 2.142 203 I HA -0.330 3.889 4.170 0.082 0.000 0.240 203 I C 2.843 178.799 176.117 -0.267 0.000 1.078 203 I CA 2.101 63.396 61.300 -0.009 0.000 1.343 203 I CB -1.251 36.715 38.000 -0.057 0.000 1.046 203 I HN -0.117 8.221 8.210 0.226 0.008 0.405 204 G N -0.538 108.024 108.800 -0.396 0.000 2.418 204 G HA2 -0.365 2.823 3.960 -1.287 0.000 0.217 204 G HA3 -0.365 3.224 3.960 -0.619 0.000 0.217 204 G C 1.209 175.869 174.900 -0.399 0.000 1.158 204 G CA 2.262 46.907 45.100 -0.759 0.000 0.771 204 G HN -0.251 8.071 8.290 0.054 0.000 0.545 205 H N 1.259 120.126 119.070 -0.338 0.000 2.543 205 H HA 0.147 4.741 4.556 -0.355 -0.250 0.286 205 H C 0.152 175.332 175.328 -0.247 0.000 1.037 205 H CA 2.505 58.365 56.048 -0.314 0.000 1.250 205 H CB 0.303 29.896 29.762 -0.281 0.000 1.373 205 H HN 0.219 8.423 8.280 -0.126 0.000 0.580 206 S N -3.907 111.717 115.700 -0.127 0.000 2.497 206 S HA 0.007 4.502 4.470 -0.109 -0.091 0.221 206 S C 1.811 176.323 174.600 -0.146 0.000 1.037 206 S CA 2.140 60.277 58.200 -0.105 0.000 0.920 206 S CB 1.360 64.559 63.200 -0.003 0.000 0.800 206 S HN -0.554 7.523 8.310 -0.108 0.169 0.505 207 L N 0.911 122.021 121.223 -0.189 0.000 2.201 207 L HA -0.275 4.012 4.340 -0.089 0.000 0.212 207 L C 0.574 177.341 176.870 -0.171 0.000 1.105 207 L CA 2.681 57.421 54.840 -0.167 0.000 0.775 207 L CB 0.158 42.066 42.059 -0.253 0.000 0.913 207 L HN -0.133 7.868 8.230 -0.246 0.082 0.440 208 G N -5.291 103.360 108.800 -0.248 0.000 2.559 208 G HA2 -0.249 3.568 3.960 -0.238 0.000 0.202 208 G HA3 -0.249 3.625 3.960 -0.144 0.000 0.202 208 G C -1.124 173.610 174.900 -0.277 0.000 0.992 208 G CA -0.712 44.250 45.100 -0.229 0.000 0.764 208 G HN -0.645 7.430 8.290 -0.317 0.024 0.525 209 L N 1.421 122.439 121.223 -0.342 0.000 2.275 209 L HA 0.244 4.519 4.340 -0.108 0.000 0.288 209 L C -1.138 175.501 176.870 -0.385 0.000 1.046 209 L CA -0.455 54.241 54.840 -0.240 0.000 0.805 209 L CB 1.134 43.085 42.059 -0.181 0.000 1.193 209 L HN -0.473 7.521 8.230 -0.393 0.000 0.426 210 F N 4.274 124.089 119.950 -0.225 0.000 2.291 210 F HA 0.049 4.266 4.527 -0.518 0.000 0.305 210 F C 0.227 176.007 175.800 -0.033 0.000 1.171 210 F CA -1.345 56.499 58.000 -0.261 0.000 1.090 210 F CB 1.575 40.472 39.000 -0.171 0.000 1.436 210 F HN 0.251 8.614 8.300 0.105 0.000 0.509 211 H N -0.226 119.127 119.070 0.471 0.000 2.929 211 H HA 0.015 4.998 4.556 0.362 -0.210 0.317 211 H C -0.083 175.392 175.328 0.246 0.000 1.031 211 H CA 0.182 56.431 56.048 0.334 0.000 1.466 211 H CB 0.066 29.990 29.762 0.271 0.000 1.482 211 H HN 0.024 8.392 8.280 0.147 0.000 0.561 212 S N 5.088 121.020 115.700 0.387 0.000 2.690 212 S HA 0.118 4.736 4.470 0.246 0.000 0.285 212 S C -1.305 173.514 174.600 0.365 0.000 1.135 212 S CA -1.011 57.374 58.200 0.308 0.000 1.020 212 S CB 2.303 65.668 63.200 0.275 0.000 1.159 212 S HN -0.223 8.229 8.310 0.444 0.124 0.534 213 A N -2.255 120.762 122.820 0.328 0.000 2.635 213 A HA 0.285 4.965 4.320 0.599 0.000 0.279 213 A C -1.283 176.443 177.584 0.237 0.000 1.122 213 A CA -0.335 51.929 52.037 0.379 0.000 0.965 213 A CB 0.784 19.921 19.000 0.230 0.000 1.221 213 A HN 0.005 8.589 8.150 0.237 -0.291 0.566 214 N N -0.008 118.744 118.700 0.086 0.000 2.455 214 N HA 0.062 4.721 4.740 -0.135 0.000 0.280 214 N C 1.167 176.336 175.510 -0.567 0.000 1.055 214 N CA -0.222 52.742 53.050 -0.144 0.000 0.961 214 N CB 0.706 39.150 38.487 -0.072 0.000 1.121 214 N HN -0.477 8.006 8.380 0.173 0.000 0.476 215 T N 4.125 118.229 114.554 -0.750 0.000 2.822 215 T HA -0.365 2.966 4.350 -1.699 0.000 0.270 215 T C 0.241 174.664 174.700 -0.461 0.000 1.064 215 T CA 2.926 64.496 62.100 -0.882 0.000 1.131 215 T CB 0.066 68.610 68.868 -0.539 0.000 0.858 215 T HN 0.585 8.550 8.240 -0.459 0.000 0.483 216 E N -2.249 117.767 120.200 -0.307 0.000 2.478 216 E HA 0.028 4.266 4.350 -0.187 0.000 0.194 216 E C -1.043 175.464 176.600 -0.155 0.000 1.045 216 E CA -0.257 56.019 56.400 -0.208 0.000 0.868 216 E CB 0.127 29.708 29.700 -0.198 0.000 0.885 216 E HN 0.117 8.253 8.360 -0.298 0.045 0.505 217 A N -0.878 121.893 122.820 -0.081 0.000 2.388 217 A HA 0.082 4.509 4.320 -0.020 -0.120 0.257 217 A C 1.021 178.700 177.584 0.158 0.000 1.095 217 A CA -0.426 51.638 52.037 0.044 0.000 0.791 217 A CB 1.451 20.533 19.000 0.136 0.000 1.029 217 A HN -0.281 7.596 8.150 -0.156 0.180 0.489 218 L N 4.469 125.786 121.223 0.157 0.000 2.201 218 L HA -0.131 4.385 4.340 0.295 0.000 0.212 218 L C 0.742 177.897 176.870 0.475 0.000 1.105 218 L CA 2.685 57.693 54.840 0.280 0.000 0.775 218 L CB 0.459 42.622 42.059 0.174 0.000 0.913 218 L HN 0.531 9.133 8.230 0.077 -0.325 0.440 219 M N -5.455 114.421 119.600 0.460 0.000 2.495 219 M HA 0.060 4.906 4.480 0.610 0.000 0.237 219 M C -0.280 176.357 176.300 0.560 0.000 1.131 219 M CA -2.739 52.878 55.300 0.528 0.000 1.032 219 M CB -2.173 30.669 32.600 0.403 0.000 1.513 219 M HN -0.598 7.887 8.290 0.371 0.027 0.488 220 Y N 4.305 124.776 120.300 0.284 0.000 2.620 220 Y HA -0.120 4.715 4.550 0.181 -0.176 0.330 220 Y C -0.894 175.039 175.900 0.054 0.000 1.186 220 Y CA -0.165 58.038 58.100 0.173 0.000 1.467 220 Y CB 0.708 39.251 38.460 0.139 0.000 1.262 220 Y HN -0.768 7.636 8.280 0.503 0.178 0.550 221 P HA 0.009 4.082 4.420 -0.577 0.000 0.253 221 P C -2.216 174.795 177.300 -0.482 0.000 1.260 221 P CA 0.141 62.900 63.100 -0.568 0.000 0.800 221 P CB 0.281 31.570 31.700 -0.685 0.000 1.162 222 L N -0.545 120.419 121.223 -0.433 0.000 2.376 222 L HA 0.270 4.470 4.340 -0.234 0.000 0.275 222 L C -0.964 175.912 176.870 0.011 0.000 0.987 222 L CA -0.373 54.316 54.840 -0.250 0.000 0.828 222 L CB 1.855 43.704 42.059 -0.351 0.000 1.249 222 L HN -0.775 7.094 8.230 -0.481 0.072 0.409 223 Y N 6.150 126.356 120.300 -0.156 0.000 2.644 223 Y HA -0.073 4.472 4.550 -0.008 0.000 0.354 223 Y C -0.090 175.784 175.900 -0.043 0.000 1.166 223 Y CA -1.106 56.945 58.100 -0.082 0.000 1.591 223 Y CB -0.730 37.637 38.460 -0.155 0.000 1.346 223 Y HN 0.338 8.636 8.280 0.030 0.000 0.497 224 H N 8.989 128.074 119.070 0.026 0.000 2.566 224 H HA -0.234 4.275 4.556 -0.080 0.000 0.285 224 H C -0.265 174.891 175.328 -0.286 0.000 1.041 224 H CA 2.081 58.075 56.048 -0.090 0.000 1.207 224 H CB 0.136 29.894 29.762 -0.006 0.000 1.353 224 H HN 0.183 8.645 8.280 0.304 0.000 0.604 225 S N -4.855 110.495 115.700 -0.584 0.000 3.380 225 S HA -0.390 3.223 4.470 -1.428 0.000 0.300 225 S C -0.191 174.252 174.600 -0.262 0.000 1.255 225 S CA 0.940 58.674 58.200 -0.777 0.000 0.963 225 S CB -1.928 60.891 63.200 -0.635 0.000 1.106 225 S HN -0.076 7.583 8.310 -0.896 0.113 0.629 226 L N -2.164 119.006 121.223 -0.087 0.000 2.584 226 L HA -0.030 4.288 4.340 -0.036 0.000 0.272 226 L C 0.587 177.469 176.870 0.020 0.000 1.195 226 L CA 0.445 55.276 54.840 -0.014 0.000 0.920 226 L CB -0.199 41.867 42.059 0.011 0.000 1.173 226 L HN -0.397 7.751 8.230 -0.041 0.058 0.489 227 T N -2.291 112.267 114.554 0.007 0.000 2.995 227 T HA -0.217 4.156 4.350 0.039 0.000 0.269 227 T C 0.158 174.888 174.700 0.050 0.000 1.091 227 T CA 0.861 62.977 62.100 0.027 0.000 1.128 227 T CB 0.038 68.911 68.868 0.009 0.000 0.891 227 T HN 0.006 8.240 8.240 -0.010 0.000 0.492 228 D N 3.709 124.139 120.400 0.049 0.000 2.551 228 D HA 0.052 4.723 4.640 0.052 0.000 0.223 228 D C 0.204 176.560 176.300 0.094 0.000 1.144 228 D CA 0.149 54.182 54.000 0.055 0.000 1.025 228 D CB -2.084 38.735 40.800 0.031 0.000 1.085 228 D HN 0.232 8.597 8.370 0.032 0.024 0.506 229 L N 1.057 122.346 121.223 0.110 0.000 2.642 229 L HA -0.146 4.324 4.340 0.217 0.000 0.236 229 L C 0.796 177.760 176.870 0.157 0.000 1.169 229 L CA 2.041 56.973 54.840 0.154 0.000 0.851 229 L CB -0.546 41.581 42.059 0.113 0.000 0.968 229 L HN -0.150 8.071 8.230 0.090 0.063 0.453 230 T N -2.110 112.511 114.554 0.112 0.000 3.051 230 T HA -0.053 4.351 4.350 0.089 0.000 0.255 230 T C 0.720 175.473 174.700 0.088 0.000 1.085 230 T CA 1.693 63.845 62.100 0.087 0.000 1.109 230 T CB -0.047 68.851 68.868 0.051 0.000 0.921 230 T HN -0.189 7.957 8.240 0.094 0.151 0.488 231 R N 0.607 121.162 120.500 0.092 0.000 2.362 231 R HA 0.053 4.410 4.340 0.028 0.000 0.227 231 R C -0.879 175.453 176.300 0.053 0.000 0.905 231 R CA -0.229 55.902 56.100 0.051 0.000 1.067 231 R CB 0.558 30.869 30.300 0.018 0.000 1.078 231 R HN -0.620 7.566 8.270 0.104 0.147 0.516 232 F N 1.869 121.846 119.950 0.045 0.000 2.571 232 F HA -0.224 4.326 4.527 0.038 0.000 0.384 232 F C -1.174 174.655 175.800 0.049 0.000 1.058 232 F CA 1.270 59.308 58.000 0.063 0.000 1.200 232 F CB 0.043 39.128 39.000 0.142 0.000 1.077 232 F HN -0.346 8.079 8.300 0.301 0.056 0.558 233 R N 6.231 126.186 120.500 -0.907 0.000 2.643 233 R HA 0.141 4.132 4.340 -0.582 0.000 0.269 233 R C -2.001 173.876 176.300 -0.705 0.000 1.037 233 R CA -1.842 53.857 56.100 -0.669 0.000 0.894 233 R CB 0.905 31.046 30.300 -0.265 0.000 1.238 233 R HN -0.022 7.700 8.270 -0.915 0.000 0.459 234 L N 2.111 123.052 121.223 -0.470 0.000 2.514 234 L HA -0.064 4.080 4.340 -0.326 0.000 0.280 234 L C 0.290 177.044 176.870 -0.194 0.000 1.223 234 L CA -0.082 54.575 54.840 -0.304 0.000 0.864 234 L CB -0.788 41.129 42.059 -0.236 0.000 1.118 234 L HN 0.178 8.204 8.230 -0.341 0.000 0.494 235 S N 0.030 115.656 115.700 -0.123 0.000 2.687 235 S HA 0.178 4.591 4.470 -0.094 0.000 0.283 235 S C 0.899 175.492 174.600 -0.013 0.000 1.170 235 S CA -1.481 56.676 58.200 -0.072 0.000 1.008 235 S CB 3.130 66.292 63.200 -0.062 0.000 1.026 235 S HN 0.094 8.692 8.310 -0.096 -0.346 0.541 236 Q N 4.285 124.081 119.800 -0.008 0.000 2.291 236 Q HA -0.302 4.050 4.340 0.020 0.000 0.206 236 Q C 1.139 177.168 176.000 0.049 0.000 0.976 236 Q CA 3.994 59.808 55.803 0.017 0.000 0.875 236 Q CB -0.108 28.634 28.738 0.007 0.000 0.927 236 Q HN 0.700 8.954 8.270 -0.025 0.000 0.450 237 D N -3.080 117.356 120.400 0.059 0.000 2.162 237 D HA -0.178 4.512 4.640 0.082 0.000 0.205 237 D C 1.471 177.852 176.300 0.135 0.000 0.964 237 D CA 3.054 57.108 54.000 0.091 0.000 0.847 237 D CB -0.112 40.743 40.800 0.091 0.000 0.988 237 D HN -0.075 8.272 8.370 0.041 0.047 0.480 238 D N -0.194 120.301 120.400 0.159 0.000 2.144 238 D HA -0.249 4.542 4.640 0.250 0.000 0.200 238 D C 2.106 178.566 176.300 0.266 0.000 0.978 238 D CA 2.741 56.886 54.000 0.243 0.000 0.833 238 D CB -0.517 40.462 40.800 0.299 0.000 0.961 238 D HN -0.737 7.705 8.370 0.120 0.000 0.470 239 I N 0.047 120.731 120.570 0.189 0.000 2.163 239 I HA -0.676 3.643 4.170 0.248 0.000 0.243 239 I C 1.793 178.000 176.117 0.149 0.000 1.085 239 I CA 4.236 65.641 61.300 0.175 0.000 1.347 239 I CB -0.399 37.661 38.000 0.099 0.000 1.044 239 I HN 0.001 8.290 8.210 0.131 0.000 0.408 240 N N -0.566 118.202 118.700 0.115 0.000 2.091 240 N HA -0.361 4.426 4.740 0.079 0.000 0.193 240 N C 2.503 178.076 175.510 0.105 0.000 1.021 240 N CA 3.893 56.999 53.050 0.094 0.000 0.862 240 N CB -0.085 38.450 38.487 0.080 0.000 1.018 240 N HN -0.059 8.276 8.380 0.105 0.108 0.429 241 G N -1.067 107.810 108.800 0.128 0.000 2.408 241 G HA2 -0.161 3.857 3.960 0.096 0.000 0.215 241 G HA3 -0.161 3.873 3.960 0.123 0.000 0.215 241 G C 1.120 176.081 174.900 0.103 0.000 1.156 241 G CA 1.360 46.528 45.100 0.114 0.000 0.793 241 G HN -0.542 7.743 8.290 0.149 0.094 0.535 242 I N 2.471 123.128 120.570 0.144 0.000 2.394 242 I HA -0.374 3.836 4.170 0.068 0.000 0.251 242 I C 0.685 176.885 176.117 0.139 0.000 1.136 242 I CA 0.438 61.820 61.300 0.136 0.000 1.425 242 I CB -0.125 38.014 38.000 0.233 0.000 1.079 242 I HN -0.293 8.040 8.210 0.205 0.000 0.425 243 Q N -0.178 119.698 119.800 0.126 0.000 2.124 243 Q HA -0.353 4.029 4.340 0.070 0.000 0.202 243 Q C 2.438 178.482 176.000 0.073 0.000 0.977 243 Q CA 3.199 59.053 55.803 0.083 0.000 0.850 243 Q CB -0.104 28.674 28.738 0.067 0.000 0.901 243 Q HN 0.046 8.401 8.270 0.141 0.000 0.429 244 S N -2.862 112.883 115.700 0.075 0.000 2.507 244 S HA -0.202 4.303 4.470 0.059 0.000 0.235 244 S C 0.729 175.373 174.600 0.073 0.000 0.988 244 S CA 2.187 60.427 58.200 0.067 0.000 0.944 244 S CB 0.133 63.370 63.200 0.062 0.000 0.762 244 S HN -0.429 7.852 8.310 0.082 0.078 0.526 245 L N -1.183 120.093 121.223 0.087 0.000 2.051 245 L HA -0.138 4.245 4.340 0.071 0.000 0.202 245 L C 0.652 177.625 176.870 0.172 0.000 1.097 245 L CA 2.384 57.282 54.840 0.097 0.000 0.762 245 L CB 0.495 42.596 42.059 0.070 0.000 0.913 245 L HN -0.841 7.284 8.230 0.090 0.159 0.447 246 Y N -2.196 118.125 120.300 0.036 0.000 2.269 246 Y HA -0.042 4.526 4.550 0.029 0.000 0.279 246 Y C 0.663 176.587 175.900 0.040 0.000 1.118 246 Y CA 0.707 58.829 58.100 0.037 0.000 1.145 246 Y CB 2.623 41.109 38.460 0.044 0.000 1.081 246 Y HN -0.551 7.876 8.280 0.245 0.000 0.501 247 G N -0.200 108.541 108.800 -0.098 0.000 2.660 247 G HA2 -0.217 3.672 3.960 -0.118 0.000 0.215 247 G HA3 -0.217 3.660 3.960 -0.138 0.000 0.215 247 G C -2.114 172.457 174.900 -0.547 0.000 1.345 247 G CA -0.666 44.297 45.100 -0.228 0.000 0.877 247 G HN -0.364 7.941 8.290 0.025 0.000 0.549 248 P HA 0.000 4.219 4.420 -0.335 0.000 0.216 248 P CA 0.000 62.924 63.100 -0.293 0.000 0.800 248 P CB 0.000 31.618 31.700 -0.136 0.000 0.726