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 2pon_18_B DATA FIRST_RESID 57 DATA SEQUENCE MSQSNRELVV DFLSYKLSQK GYSWSQFSDV EENRTEAPEG TESEAVKQAL DATA SEQUENCE REAGDEFELR YRRAFSDLTS QLHITPGTAY QSFEQVVNEL FRDGVNWGRI DATA SEQUENCE VAFFSFGGAL CVESVDKEMQ VLVSRIAAWM ATYLNDHLEP WIQENGGWDT DATA SEQUENCE FVELYG 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 57 M HA 0.000 4.558 4.480 0.131 0.000 0.227 57 M C 0.000 176.393 176.300 0.156 0.000 1.140 57 M CA 0.000 55.389 55.300 0.149 0.000 0.988 57 M CB 0.000 32.731 32.600 0.218 0.000 1.302 58 S N -0.233 115.605 115.700 0.230 0.000 3.929 58 S HA -0.336 4.315 4.470 0.302 0.000 0.351 58 S C 0.309 174.953 174.600 0.074 0.000 1.021 58 S CA 0.176 58.500 58.200 0.206 0.000 1.049 58 S CB -0.635 62.685 63.200 0.200 0.000 0.872 58 S HN 0.197 8.701 8.310 0.323 0.000 0.479 59 Q N 1.213 121.013 119.800 -0.001 0.000 1.889 59 Q HA -0.180 4.162 4.340 0.004 0.000 0.211 59 Q C -0.314 175.664 176.000 -0.036 0.000 0.988 59 Q CA 1.798 57.586 55.803 -0.025 0.000 0.861 59 Q CB 0.349 29.054 28.738 -0.055 0.000 0.922 59 Q HN 0.273 8.527 8.270 -0.026 0.000 0.425 60 S N -2.240 113.403 115.700 -0.096 0.000 2.620 60 S HA 0.165 4.621 4.470 -0.023 0.000 0.244 60 S C -0.629 173.893 174.600 -0.130 0.000 1.192 60 S CA -0.467 57.690 58.200 -0.073 0.000 1.148 60 S CB 0.634 63.800 63.200 -0.057 0.000 1.106 60 S HN -0.250 7.961 8.310 -0.165 0.000 0.474 61 N N 5.105 123.770 118.700 -0.058 0.000 2.142 61 N HA -0.239 4.337 4.740 -0.273 0.000 0.186 61 N C 1.285 176.826 175.510 0.052 0.000 1.023 61 N CA 3.196 56.228 53.050 -0.029 0.000 0.852 61 N CB -0.193 38.412 38.487 0.197 0.000 0.998 61 N HN 0.426 8.812 8.380 0.010 0.000 0.424 62 R N -0.263 120.280 120.500 0.072 0.000 2.096 62 R HA -0.363 4.057 4.340 0.133 0.000 0.235 62 R C 1.315 177.639 176.300 0.040 0.000 1.127 62 R CA 4.245 60.398 56.100 0.088 0.000 0.968 62 R CB -0.475 29.876 30.300 0.086 0.000 0.861 62 R HN 0.322 8.630 8.270 0.064 0.000 0.440 63 E N -2.965 117.230 120.200 -0.007 0.000 2.160 63 E HA -0.275 4.049 4.350 -0.043 0.000 0.195 63 E C 2.241 178.807 176.600 -0.057 0.000 0.991 63 E CA 3.440 59.813 56.400 -0.045 0.000 0.810 63 E CB -0.736 28.928 29.700 -0.059 0.000 0.742 63 E HN 0.574 8.926 8.360 -0.013 0.000 0.466 64 L N -2.596 118.600 121.223 -0.045 0.000 2.156 64 L HA -0.232 4.108 4.340 0.001 0.000 0.208 64 L C 2.040 179.052 176.870 0.236 0.000 1.095 64 L CA 2.867 57.721 54.840 0.022 0.000 0.770 64 L CB -0.476 41.478 42.059 -0.175 0.000 0.914 64 L HN -0.881 7.184 8.230 -0.072 0.122 0.439 65 V N -0.455 119.577 119.914 0.197 0.000 2.379 65 V HA -0.444 3.629 4.120 -0.078 0.000 0.245 65 V C 2.077 178.096 176.094 -0.124 0.000 1.044 65 V CA 3.943 66.277 62.300 0.056 0.000 1.036 65 V CB -0.750 31.122 31.823 0.082 0.000 0.664 65 V HN -0.427 7.714 8.190 0.144 0.135 0.453 66 V N 0.377 120.170 119.914 -0.201 0.000 2.427 66 V HA -0.500 2.972 4.120 -1.080 0.000 0.248 66 V C 1.909 177.439 176.094 -0.939 0.000 1.051 66 V CA 4.966 66.837 62.300 -0.716 0.000 1.048 66 V CB -0.621 30.985 31.823 -0.361 0.000 0.666 66 V HN 0.590 8.624 8.190 -0.081 0.108 0.456 67 D N 0.067 120.230 120.400 -0.394 0.000 2.085 67 D HA -0.242 4.186 4.640 -0.354 0.000 0.199 67 D C 1.878 178.124 176.300 -0.090 0.000 0.981 67 D CA 4.086 57.939 54.000 -0.244 0.000 0.834 67 D CB 0.305 41.052 40.800 -0.088 0.000 0.992 67 D HN -0.402 7.833 8.370 -0.225 0.000 0.457 68 F N 0.873 120.786 119.950 -0.061 0.000 2.065 68 F HA -0.487 4.109 4.527 0.114 0.000 0.298 68 F C 1.428 177.236 175.800 0.014 0.000 1.112 68 F CA 4.101 62.142 58.000 0.067 0.000 1.212 68 F CB 0.215 39.376 39.000 0.268 0.000 0.975 68 F HN -0.429 8.016 8.300 0.241 0.000 0.476 69 L N -3.263 117.979 121.223 0.032 0.000 2.083 69 L HA -0.514 3.861 4.340 0.059 0.000 0.209 69 L C 2.223 179.152 176.870 0.099 0.000 1.083 69 L CA 3.290 58.158 54.840 0.048 0.000 0.752 69 L CB -0.580 41.584 42.059 0.175 0.000 0.899 69 L HN -0.166 8.081 8.230 0.028 0.000 0.433 70 S N -0.800 114.806 115.700 -0.156 0.000 2.402 70 S HA -0.301 4.473 4.470 0.505 0.000 0.229 70 S C 2.407 177.041 174.600 0.056 0.000 1.021 70 S CA 3.435 61.641 58.200 0.009 0.000 0.974 70 S CB -0.062 62.814 63.200 -0.539 0.000 0.800 70 S HN -0.440 7.388 8.310 -0.490 0.188 0.484 71 Y N 3.908 124.128 120.300 -0.134 0.000 2.206 71 Y HA -0.207 4.304 4.550 -0.065 0.000 0.292 71 Y C 1.642 177.465 175.900 -0.128 0.000 1.123 71 Y CA 3.776 61.806 58.100 -0.117 0.000 1.142 71 Y CB 0.187 38.563 38.460 -0.140 0.000 1.006 71 Y HN 0.411 8.493 8.280 0.019 0.209 0.518 72 K N -0.772 119.579 120.400 -0.081 0.000 2.044 72 K HA -0.352 3.909 4.320 -0.098 0.000 0.210 72 K C 2.565 179.144 176.600 -0.036 0.000 1.049 72 K CA 2.839 59.044 56.287 -0.136 0.000 0.927 72 K CB -0.739 31.584 32.500 -0.294 0.000 0.713 72 K HN 0.198 8.240 8.250 -0.163 0.110 0.443 73 L N -2.445 118.816 121.223 0.063 0.000 2.083 73 L HA -0.324 4.126 4.340 0.183 0.000 0.209 73 L C 1.762 178.684 176.870 0.086 0.000 1.083 73 L CA 3.330 58.280 54.840 0.184 0.000 0.752 73 L CB -0.292 42.014 42.059 0.411 0.000 0.899 73 L HN -0.199 8.079 8.230 0.080 0.000 0.433 74 S N -1.064 114.625 115.700 -0.018 0.000 2.419 74 S HA -0.316 4.324 4.470 -0.043 -0.196 0.233 74 S C 2.147 176.626 174.600 -0.201 0.000 1.016 74 S CA 2.355 60.479 58.200 -0.127 0.000 0.974 74 S CB 0.095 63.141 63.200 -0.256 0.000 0.786 74 S HN -0.425 7.774 8.310 -0.018 0.100 0.492 75 Q N 0.089 119.754 119.800 -0.226 0.000 2.212 75 Q HA -0.124 4.096 4.340 -0.199 0.000 0.199 75 Q C 1.771 177.696 176.000 -0.125 0.000 0.950 75 Q CA 2.020 57.714 55.803 -0.181 0.000 0.863 75 Q CB 0.201 28.859 28.738 -0.134 0.000 0.944 75 Q HN -0.370 7.628 8.270 -0.216 0.142 0.465 76 K N -3.052 117.276 120.400 -0.120 0.000 2.366 76 K HA -0.011 4.229 4.320 -0.133 0.000 0.198 76 K C 0.608 177.002 176.600 -0.343 0.000 1.044 76 K CA -0.378 55.804 56.287 -0.175 0.000 0.973 76 K CB 0.233 32.661 32.500 -0.121 0.000 0.767 76 K HN -0.470 7.613 8.250 -0.089 0.114 0.475 77 G N -1.751 106.877 108.800 -0.286 0.000 2.151 77 G HA2 -0.321 3.537 3.960 -0.171 0.000 0.156 77 G HA3 -0.321 3.419 3.960 -0.366 0.000 0.156 77 G C -1.084 173.653 174.900 -0.273 0.000 1.017 77 G CA -0.187 44.733 45.100 -0.300 0.000 0.686 77 G HN -0.290 7.733 8.290 -0.181 0.159 0.503 78 Y N -0.997 119.333 120.300 0.051 0.000 2.499 78 Y HA 0.268 4.873 4.550 0.090 0.000 0.347 78 Y C -1.556 174.382 175.900 0.064 0.000 0.987 78 Y CA -2.793 55.380 58.100 0.121 0.000 1.044 78 Y CB 3.040 41.667 38.460 0.278 0.000 1.245 78 Y HN 0.220 8.389 8.280 -0.005 0.108 0.461 79 S N 1.249 117.007 115.700 0.097 0.000 2.462 79 S HA 0.244 4.708 4.470 -0.009 0.000 0.294 79 S C -0.553 173.714 174.600 -0.556 0.000 1.144 79 S CA -1.282 56.835 58.200 -0.139 0.000 1.088 79 S CB 1.581 64.677 63.200 -0.173 0.000 1.009 79 S HN 0.272 8.648 8.310 0.110 0.000 0.484 80 W N 7.317 128.385 121.300 -0.385 0.000 2.380 80 W HA -0.242 4.295 4.660 -0.204 0.000 0.317 80 W C 0.549 176.763 176.519 -0.509 0.000 1.196 80 W CA 3.851 60.988 57.345 -0.346 0.000 1.307 80 W CB 0.384 29.806 29.460 -0.062 0.000 1.157 80 W HN 0.825 9.081 8.180 0.126 0.000 0.483 81 S N 0.168 115.752 115.700 -0.194 0.000 2.420 81 S HA -0.419 3.921 4.470 -0.217 0.000 0.237 81 S C 2.474 176.827 174.600 -0.412 0.000 1.023 81 S CA 2.877 60.936 58.200 -0.235 0.000 0.991 81 S CB -1.511 61.651 63.200 -0.063 0.000 0.792 81 S HN 0.218 8.562 8.310 0.057 0.000 0.488 82 Q N 1.010 120.443 119.800 -0.612 0.000 2.234 82 Q HA -0.162 3.985 4.340 -0.322 0.000 0.206 82 Q C 0.309 176.005 176.000 -0.506 0.000 0.980 82 Q CA 2.461 57.929 55.803 -0.559 0.000 0.869 82 Q CB 0.259 28.637 28.738 -0.601 0.000 0.912 82 Q HN 0.306 8.036 8.270 -0.665 0.141 0.436 83 F N -6.736 113.029 119.950 -0.308 0.000 2.605 83 F HA 0.424 4.778 4.527 -0.288 0.000 0.391 83 F C -1.850 173.616 175.800 -0.556 0.000 1.429 83 F CA -2.280 55.496 58.000 -0.373 0.000 1.138 83 F CB -0.926 37.856 39.000 -0.364 0.000 1.198 83 F HN -0.234 7.100 8.300 -1.358 0.151 0.516 84 S N -0.635 114.800 115.700 -0.441 0.000 3.171 84 S HA 0.149 4.305 4.470 -0.523 0.000 0.258 84 S C 0.397 174.854 174.600 -0.238 0.000 1.083 84 S CA 0.110 57.995 58.200 -0.525 0.000 0.801 84 S CB 2.166 64.765 63.200 -1.002 0.000 0.831 84 S HN -0.729 7.339 8.310 -0.403 0.000 0.462 85 D N -0.267 120.024 120.400 -0.181 0.000 3.090 85 D HA -0.276 4.311 4.640 -0.088 0.000 0.215 85 D C -1.307 174.973 176.300 -0.034 0.000 1.140 85 D CA 1.881 55.825 54.000 -0.093 0.000 0.937 85 D CB -0.734 40.017 40.800 -0.082 0.000 1.108 85 D HN -0.299 7.934 8.370 -0.228 0.000 0.420 86 V N -2.008 117.909 119.914 0.006 0.000 3.261 86 V HA 0.105 4.253 4.120 0.047 0.000 0.212 86 V C -0.811 175.364 176.094 0.135 0.000 1.381 86 V CA 0.832 63.178 62.300 0.078 0.000 1.322 86 V CB 1.802 33.695 31.823 0.118 0.000 1.188 86 V HN -0.353 7.775 8.190 -0.024 0.048 0.520 87 E N -2.320 118.042 120.200 0.270 0.000 2.450 87 E HA -0.325 4.376 4.350 0.585 0.000 0.244 87 E C -1.363 175.330 176.600 0.154 0.000 1.226 87 E CA 1.664 58.254 56.400 0.316 0.000 0.720 87 E CB -1.712 28.102 29.700 0.191 0.000 1.254 87 E HN -0.385 8.168 8.360 0.322 0.000 0.399 88 E N -6.894 113.387 120.200 0.135 0.000 1.964 88 E HA -0.083 4.288 4.350 0.034 0.000 0.242 88 E C -1.788 174.845 176.600 0.056 0.000 1.079 88 E CA 0.193 56.630 56.400 0.063 0.000 1.600 88 E CB 0.589 30.317 29.700 0.047 0.000 3.831 88 E HN -0.356 8.086 8.360 0.193 0.035 0.963 89 N N 1.973 120.719 118.700 0.077 0.000 2.537 89 N HA -0.300 4.479 4.740 0.066 0.000 0.286 89 N C 0.069 175.602 175.510 0.037 0.000 1.245 89 N CA 1.102 54.191 53.050 0.064 0.000 0.704 89 N CB -0.720 37.813 38.487 0.077 0.000 0.910 89 N HN 0.122 8.557 8.380 0.091 0.000 0.542 90 R N -5.903 114.615 120.500 0.031 0.000 1.368 90 R HA -0.458 3.893 4.340 0.019 0.000 0.041 90 R C -0.132 176.177 176.300 0.015 0.000 0.958 90 R CA 2.178 58.290 56.100 0.020 0.000 1.925 90 R CB -1.743 28.568 30.300 0.018 0.000 0.221 90 R HN 0.480 8.770 8.270 0.034 0.000 0.717 91 T N 3.268 117.828 114.554 0.010 0.000 2.991 91 T HA 0.099 4.452 4.350 0.005 0.000 0.303 91 T C -1.835 172.861 174.700 -0.005 0.000 1.015 91 T CA -0.724 61.378 62.100 0.003 0.000 1.007 91 T CB 2.205 71.073 68.868 -0.000 0.000 1.034 91 T HN 0.136 8.352 8.240 0.011 0.031 0.446 92 E N 8.946 129.141 120.200 -0.009 0.000 2.146 92 E HA 0.153 4.749 4.350 -0.031 -0.265 0.282 92 E C -0.402 176.182 176.600 -0.026 0.000 0.989 92 E CA -0.938 55.448 56.400 -0.023 0.000 0.799 92 E CB 0.694 30.378 29.700 -0.026 0.000 1.088 92 E HN 0.211 8.569 8.360 -0.003 0.000 0.397 93 A N 7.252 130.050 122.820 -0.036 0.000 1.565 93 A HA -0.173 4.120 4.320 -0.044 0.000 0.204 93 A C -1.353 176.216 177.584 -0.024 0.000 1.246 93 A CA 0.165 52.180 52.037 -0.036 0.000 0.672 93 A CB -0.963 18.015 19.000 -0.036 0.000 1.156 93 A HN 0.306 8.556 8.150 -0.044 -0.126 0.201 94 P HA -0.182 4.231 4.420 -0.012 0.000 0.223 94 P C -0.789 176.503 177.300 -0.013 0.000 1.144 94 P CA 0.278 63.369 63.100 -0.015 0.000 0.783 94 P CB 0.425 32.116 31.700 -0.015 0.000 0.771 95 E N -3.789 116.401 120.200 -0.016 0.000 7.553 95 E HA -0.409 4.115 4.350 -0.015 -0.183 0.436 95 E C -0.296 176.298 176.600 -0.010 0.000 0.418 95 E CA 0.666 57.059 56.400 -0.013 0.000 0.779 95 E CB -0.147 29.548 29.700 -0.009 0.000 0.959 95 E HN -0.370 7.911 8.360 -0.022 0.066 0.263 96 G N 2.797 111.592 108.800 -0.009 0.000 2.225 96 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.264 96 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.264 96 G C -0.785 174.113 174.900 -0.005 0.000 1.060 96 G CA 0.427 45.524 45.100 -0.005 0.000 0.833 96 G HN -0.166 8.380 8.290 -0.011 -0.262 0.498 97 T N -1.956 112.594 114.554 -0.008 0.000 2.724 97 T HA 0.234 4.583 4.350 -0.001 0.000 0.274 97 T C 0.526 175.223 174.700 -0.005 0.000 0.984 97 T CA -1.935 60.161 62.100 -0.007 0.000 1.024 97 T CB 0.958 69.819 68.868 -0.013 0.000 1.320 97 T HN -0.591 7.642 8.240 -0.012 0.000 0.555 98 E N 0.503 120.702 120.200 -0.001 0.000 2.016 98 E HA -0.132 4.233 4.350 0.024 0.000 0.190 98 E C 2.017 178.611 176.600 -0.011 0.000 0.985 98 E CA 3.954 60.361 56.400 0.012 0.000 0.802 98 E CB 0.007 29.725 29.700 0.030 0.000 0.762 98 E HN 0.552 8.911 8.360 -0.001 0.000 0.448 99 S N -1.447 114.219 115.700 -0.057 0.000 2.440 99 S HA -0.360 3.990 4.470 -0.199 0.000 0.238 99 S C 1.904 176.442 174.600 -0.103 0.000 1.010 99 S CA 3.187 61.303 58.200 -0.139 0.000 0.972 99 S CB -0.789 62.306 63.200 -0.176 0.000 0.774 99 S HN 0.369 8.651 8.310 -0.047 0.000 0.501 100 E N 2.382 122.548 120.200 -0.056 0.000 2.015 100 E HA -0.255 4.065 4.350 -0.050 0.000 0.191 100 E C 1.818 178.404 176.600 -0.023 0.000 0.991 100 E CA 2.917 59.294 56.400 -0.040 0.000 0.802 100 E CB -0.334 29.350 29.700 -0.026 0.000 0.759 100 E HN -0.028 8.158 8.360 -0.044 0.149 0.447 101 A N -1.381 121.434 122.820 -0.007 0.000 2.024 101 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 101 A C 2.511 180.112 177.584 0.028 0.000 1.164 101 A CA 2.949 54.990 52.037 0.007 0.000 0.643 101 A CB -0.737 18.271 19.000 0.013 0.000 0.806 101 A HN -0.547 7.600 8.150 -0.006 0.000 0.451 102 V N -0.434 119.502 119.914 0.036 0.000 2.270 102 V HA -0.491 3.742 4.120 0.188 0.000 0.245 102 V C 1.706 177.849 176.094 0.083 0.000 1.043 102 V CA 4.374 66.732 62.300 0.097 0.000 1.014 102 V CB -0.122 31.712 31.823 0.020 0.000 0.645 102 V HN -0.407 7.668 8.190 0.007 0.119 0.447 103 K N -1.230 119.163 120.400 -0.012 0.000 2.152 103 K HA -0.432 3.905 4.320 0.028 0.000 0.206 103 K C 2.334 178.974 176.600 0.066 0.000 1.048 103 K CA 3.140 59.437 56.287 0.016 0.000 0.933 103 K CB -0.806 31.679 32.500 -0.026 0.000 0.721 103 K HN 0.026 8.137 8.250 -0.058 0.104 0.447 104 Q N -0.717 119.101 119.800 0.030 0.000 2.050 104 Q HA -0.317 4.010 4.340 -0.023 0.000 0.202 104 Q C 2.545 178.578 176.000 0.055 0.000 0.980 104 Q CA 2.237 58.047 55.803 0.012 0.000 0.840 104 Q CB -1.018 27.713 28.738 -0.010 0.000 0.898 104 Q HN -0.300 7.961 8.270 0.014 0.017 0.424 105 A N -0.073 122.788 122.820 0.068 0.000 1.972 105 A HA -0.161 4.395 4.320 -0.034 -0.256 0.219 105 A C 2.580 180.307 177.584 0.239 0.000 1.169 105 A CA 2.596 54.646 52.037 0.021 0.000 0.635 105 A CB -0.729 18.169 19.000 -0.170 0.000 0.810 105 A HN -0.409 7.780 8.150 0.064 0.000 0.446 106 L N -1.961 119.500 121.223 0.396 0.000 2.044 106 L HA -0.406 4.216 4.340 0.470 0.000 0.205 106 L C 2.315 179.489 176.870 0.507 0.000 1.075 106 L CA 3.120 58.187 54.840 0.378 0.000 0.747 106 L CB -0.135 41.994 42.059 0.117 0.000 0.903 106 L HN -0.128 8.151 8.230 0.293 0.127 0.435 107 R N -1.873 118.885 120.500 0.431 0.000 2.096 107 R HA -0.397 4.248 4.340 0.507 0.000 0.235 107 R C 2.553 178.994 176.300 0.235 0.000 1.127 107 R CA 4.157 60.447 56.100 0.316 0.000 0.968 107 R CB -0.277 29.978 30.300 -0.076 0.000 0.861 107 R HN 0.150 8.595 8.270 0.291 0.000 0.440 108 E N -0.401 119.904 120.200 0.176 0.000 2.072 108 E HA -0.249 4.175 4.350 0.123 0.000 0.190 108 E C 1.925 178.666 176.600 0.234 0.000 0.982 108 E CA 2.887 59.376 56.400 0.148 0.000 0.803 108 E CB -0.281 29.465 29.700 0.076 0.000 0.755 108 E HN 0.111 8.553 8.360 0.154 0.011 0.453 109 A N 0.397 123.392 122.820 0.292 0.000 1.855 109 A HA -0.131 4.651 4.320 0.367 -0.243 0.215 109 A C 2.277 180.138 177.584 0.460 0.000 1.191 109 A CA 2.734 55.003 52.037 0.387 0.000 0.613 109 A CB -0.540 18.733 19.000 0.453 0.000 0.829 109 A HN 0.235 8.433 8.150 0.271 0.115 0.442 110 G N -1.981 107.139 108.800 0.534 0.000 2.440 110 G HA2 -0.459 3.857 3.960 0.594 0.000 0.218 110 G HA3 -0.459 4.147 3.960 1.076 0.000 0.218 110 G C 0.862 176.092 174.900 0.549 0.000 1.154 110 G CA 2.182 47.692 45.100 0.684 0.000 0.767 110 G HN 0.482 8.998 8.290 0.562 0.112 0.552 111 D N 2.220 122.863 120.400 0.405 0.000 2.092 111 D HA -0.266 4.532 4.640 0.264 0.000 0.193 111 D C 2.137 178.608 176.300 0.285 0.000 0.994 111 D CA 3.600 57.773 54.000 0.289 0.000 0.828 111 D CB 0.089 41.020 40.800 0.219 0.000 0.963 111 D HN -0.467 8.138 8.370 0.404 0.007 0.450 112 E N -0.920 119.455 120.200 0.292 0.000 2.208 112 E HA -0.283 4.186 4.350 0.197 0.000 0.193 112 E C 2.306 179.097 176.600 0.318 0.000 0.988 112 E CA 2.174 58.728 56.400 0.256 0.000 0.828 112 E CB -0.482 29.349 29.700 0.219 0.000 0.763 112 E HN -0.538 8.002 8.360 0.299 0.000 0.478 113 F N 2.547 122.651 119.950 0.255 0.000 2.102 113 F HA -0.402 4.274 4.527 0.249 0.000 0.298 113 F C 1.919 177.894 175.800 0.292 0.000 1.105 113 F CA 3.840 62.002 58.000 0.270 0.000 1.239 113 F CB 0.343 39.520 39.000 0.296 0.000 0.991 113 F HN 0.478 8.899 8.300 0.565 0.218 0.474 114 E N -0.175 120.285 120.200 0.433 0.000 2.107 114 E HA -0.368 4.252 4.350 0.450 0.000 0.191 114 E C 2.336 179.091 176.600 0.258 0.000 0.982 114 E CA 2.890 59.516 56.400 0.377 0.000 0.809 114 E CB 0.040 29.960 29.700 0.365 0.000 0.756 114 E HN -0.018 8.646 8.360 0.506 0.000 0.459 115 L N -0.948 120.398 121.223 0.205 0.000 2.012 115 L HA -0.376 4.029 4.340 0.110 0.000 0.210 115 L C 1.936 178.865 176.870 0.098 0.000 1.073 115 L CA 3.271 58.189 54.840 0.131 0.000 0.748 115 L CB 0.060 42.192 42.059 0.122 0.000 0.891 115 L HN -0.384 7.989 8.230 0.238 0.000 0.431 116 R N -2.207 118.356 120.500 0.105 0.000 2.092 116 R HA -0.358 4.010 4.340 0.047 0.000 0.231 116 R C 2.132 178.496 176.300 0.108 0.000 1.119 116 R CA 2.989 59.132 56.100 0.071 0.000 0.970 116 R CB -0.836 29.496 30.300 0.053 0.000 0.864 116 R HN -0.186 8.161 8.270 0.129 0.000 0.440 117 Y N 2.567 122.870 120.300 0.004 0.000 2.200 117 Y HA -0.358 4.320 4.550 0.215 0.000 0.290 117 Y C 1.391 177.410 175.900 0.198 0.000 1.137 117 Y CA 2.205 60.367 58.100 0.104 0.000 1.163 117 Y CB 0.130 38.574 38.460 -0.028 0.000 0.988 117 Y HN -0.337 7.978 8.280 0.189 0.078 0.518 118 R N -1.899 118.534 120.500 -0.112 0.000 2.115 118 R HA -0.284 3.951 4.340 -0.408 -0.139 0.230 118 R C 2.740 178.963 176.300 -0.129 0.000 1.111 118 R CA 2.971 58.950 56.100 -0.202 0.000 0.976 118 R CB -0.634 29.627 30.300 -0.065 0.000 0.870 118 R HN 0.529 8.732 8.270 0.070 0.109 0.445 119 R N -1.506 118.952 120.500 -0.070 0.000 2.115 119 R HA -0.177 4.118 4.340 -0.075 0.000 0.226 119 R C 1.307 177.515 176.300 -0.153 0.000 1.100 119 R CA 2.602 58.654 56.100 -0.080 0.000 0.980 119 R CB 0.086 30.361 30.300 -0.042 0.000 0.875 119 R HN -0.371 7.777 8.270 -0.023 0.108 0.445 120 A N -3.552 119.143 122.820 -0.208 0.000 2.044 120 A HA 0.035 4.100 4.320 -0.425 0.000 0.213 120 A C 0.011 177.076 177.584 -0.866 0.000 1.169 120 A CA 1.872 53.598 52.037 -0.518 0.000 0.724 120 A CB 0.812 19.479 19.000 -0.555 0.000 0.840 120 A HN -0.270 7.697 8.150 -0.104 0.121 0.463 121 F N -3.802 116.018 119.950 -0.215 0.000 1.941 121 F HA 0.353 4.798 4.527 -0.136 0.000 0.230 121 F C -0.048 175.556 175.800 -0.326 0.000 1.181 121 F CA 0.389 58.236 58.000 -0.255 0.000 1.294 121 F CB 2.308 41.148 39.000 -0.267 0.000 1.748 121 F HN 0.345 8.439 8.300 -0.164 0.108 0.419 122 S N -3.636 111.846 115.700 -0.364 0.000 2.690 122 S HA 0.031 4.496 4.470 -0.197 -0.113 0.264 122 S C -2.493 171.867 174.600 -0.400 0.000 1.040 122 S CA -0.921 57.109 58.200 -0.283 0.000 0.869 122 S CB 1.146 64.281 63.200 -0.108 0.000 1.132 122 S HN -0.545 7.286 8.310 -0.800 0.000 0.474 123 D N -0.020 120.313 120.400 -0.112 0.000 2.414 123 D HA 0.045 4.742 4.640 0.095 0.000 0.242 123 D C 1.108 177.512 176.300 0.174 0.000 1.129 123 D CA -0.034 53.995 54.000 0.048 0.000 0.885 123 D CB 0.554 41.391 40.800 0.062 0.000 1.198 123 D HN 0.024 8.352 8.370 -0.070 0.000 0.437 124 L N 0.491 121.939 121.223 0.375 0.000 2.127 124 L HA -0.278 4.331 4.340 0.449 0.000 0.211 124 L C 1.802 178.808 176.870 0.225 0.000 1.089 124 L CA 4.052 59.118 54.840 0.378 0.000 0.757 124 L CB -0.141 42.142 42.059 0.374 0.000 0.899 124 L HN 0.462 8.940 8.230 0.414 0.000 0.434 125 T N -6.935 107.720 114.554 0.169 0.000 2.867 125 T HA -0.359 4.054 4.350 0.106 0.000 0.268 125 T C 0.588 175.305 174.700 0.029 0.000 1.057 125 T CA 2.806 64.966 62.100 0.099 0.000 1.136 125 T CB -0.609 68.315 68.868 0.092 0.000 0.874 125 T HN 0.047 8.373 8.240 0.179 0.022 0.466 126 S N -0.267 115.455 115.700 0.038 0.000 2.618 126 S HA 0.070 4.519 4.470 -0.035 0.000 0.242 126 S C -0.305 174.301 174.600 0.011 0.000 0.972 126 S CA 0.137 58.339 58.200 0.002 0.000 1.004 126 S CB -0.527 62.682 63.200 0.014 0.000 0.778 126 S HN -0.482 7.831 8.310 0.070 0.038 0.459 127 Q N -2.186 117.626 119.800 0.021 0.000 2.506 127 Q HA 0.193 4.581 4.340 0.080 0.000 0.239 127 Q C 0.407 176.444 176.000 0.060 0.000 0.782 127 Q CA 0.717 56.560 55.803 0.067 0.000 0.972 127 Q CB 2.670 31.486 28.738 0.130 0.000 1.304 127 Q HN -0.548 7.633 8.270 0.022 0.102 0.534 128 L N -1.211 120.038 121.223 0.044 0.000 2.540 128 L HA -0.001 4.428 4.340 0.148 0.000 0.215 128 L C -0.895 175.931 176.870 -0.073 0.000 1.204 128 L CA 0.682 55.580 54.840 0.096 0.000 0.841 128 L CB 0.600 42.801 42.059 0.237 0.000 1.420 128 L HN -0.613 7.658 8.230 0.069 0.000 0.519 129 H N -3.143 116.004 119.070 0.128 0.000 2.888 129 H HA 0.304 5.040 4.556 0.087 -0.128 0.280 129 H C -0.598 174.788 175.328 0.096 0.000 1.431 129 H CA -0.400 55.705 56.048 0.095 0.000 1.573 129 H CB -0.105 29.699 29.762 0.069 0.000 1.924 129 H HN -0.175 8.243 8.280 0.231 0.000 0.645 130 I N -0.738 119.927 120.570 0.159 0.000 2.577 130 I HA 0.345 4.607 4.170 0.153 0.000 0.300 130 I C -1.255 174.926 176.117 0.107 0.000 0.990 130 I CA -1.063 60.318 61.300 0.135 0.000 1.283 130 I CB 1.218 39.284 38.000 0.109 0.000 1.411 130 I HN -0.666 7.765 8.210 0.104 -0.158 0.515 131 T N -2.952 111.660 114.554 0.098 0.000 2.883 131 T HA 0.477 4.863 4.350 0.060 0.000 0.301 131 T C -1.939 172.802 174.700 0.069 0.000 1.158 131 T CA -3.400 58.744 62.100 0.073 0.000 1.007 131 T CB 2.425 71.334 68.868 0.069 0.000 1.186 131 T HN -0.185 8.120 8.240 0.110 0.000 0.499 132 P HA -0.166 4.287 4.420 0.055 0.000 0.248 132 P C -1.016 176.315 177.300 0.053 0.000 1.550 132 P CA 0.339 63.467 63.100 0.046 0.000 1.252 132 P CB -1.824 29.890 31.700 0.024 0.000 1.869 133 G N 2.590 111.433 108.800 0.072 0.000 3.468 133 G HA2 -0.114 3.881 3.960 0.059 0.000 0.219 133 G HA3 -0.114 3.873 3.960 0.045 0.000 0.219 133 G C -0.107 174.829 174.900 0.060 0.000 0.968 133 G CA 0.328 45.464 45.100 0.060 0.000 0.851 133 G HN 0.433 8.749 8.290 0.096 0.031 0.524 134 T N 0.041 114.639 114.554 0.074 0.000 3.200 134 T HA 0.327 4.699 4.350 0.037 0.000 0.284 134 T C 0.451 175.212 174.700 0.101 0.000 1.009 134 T CA -1.018 61.121 62.100 0.064 0.000 0.907 134 T CB 0.237 69.140 68.868 0.058 0.000 1.120 134 T HN -0.116 8.062 8.240 0.085 0.113 0.534 135 A N 3.674 126.593 122.820 0.164 0.000 1.854 135 A HA -0.261 4.204 4.320 0.241 0.000 0.214 135 A C 0.284 178.042 177.584 0.290 0.000 1.192 135 A CA 3.152 55.367 52.037 0.297 0.000 0.611 135 A CB -1.154 18.101 19.000 0.426 0.000 0.832 135 A HN -0.550 7.638 8.150 0.162 0.059 0.442 136 Y N -0.804 119.291 120.300 -0.341 0.000 2.352 136 Y HA -0.382 3.018 4.550 -1.917 0.000 0.292 136 Y C 1.259 176.946 175.900 -0.355 0.000 1.136 136 Y CA 2.689 60.103 58.100 -1.143 0.000 1.227 136 Y CB -0.307 37.291 38.460 -1.436 0.000 0.991 136 Y HN 0.111 8.416 8.280 0.041 0.000 0.545 137 Q N -1.436 118.217 119.800 -0.245 0.000 2.062 137 Q HA -0.244 4.092 4.340 -0.388 -0.229 0.196 137 Q C 2.232 178.178 176.000 -0.090 0.000 0.967 137 Q CA 3.004 58.674 55.803 -0.221 0.000 0.832 137 Q CB -0.450 28.225 28.738 -0.105 0.000 0.899 137 Q HN 0.039 8.127 8.270 -0.099 0.122 0.442 138 S N 1.612 117.336 115.700 0.040 0.000 2.370 138 S HA -0.346 4.182 4.470 0.097 0.000 0.226 138 S C 1.882 176.626 174.600 0.241 0.000 1.033 138 S CA 3.567 61.854 58.200 0.144 0.000 1.011 138 S CB -0.123 63.205 63.200 0.214 0.000 0.852 138 S HN 0.307 8.527 8.310 0.054 0.122 0.457 139 F N 1.797 121.777 119.950 0.050 0.000 2.075 139 F HA -0.382 4.287 4.527 0.236 0.000 0.297 139 F C 0.563 176.349 175.800 -0.024 0.000 1.113 139 F CA 2.947 60.971 58.000 0.040 0.000 1.218 139 F CB 0.280 39.269 39.000 -0.019 0.000 0.984 139 F HN -0.149 8.310 8.300 0.278 0.008 0.472 140 E N -0.773 119.223 120.200 -0.340 0.000 2.118 140 E HA -0.525 3.231 4.350 -0.990 0.000 0.195 140 E C 2.396 178.760 176.600 -0.393 0.000 0.992 140 E CA 3.173 59.227 56.400 -0.577 0.000 0.804 140 E CB -0.679 28.731 29.700 -0.483 0.000 0.741 140 E HN -0.400 7.927 8.360 -0.055 0.000 0.458 141 Q N -1.054 118.619 119.800 -0.211 0.000 2.050 141 Q HA -0.268 3.994 4.340 -0.129 0.000 0.202 141 Q C 2.816 178.739 176.000 -0.128 0.000 0.980 141 Q CA 3.247 58.973 55.803 -0.127 0.000 0.840 141 Q CB 0.171 28.875 28.738 -0.056 0.000 0.898 141 Q HN 0.052 8.124 8.270 -0.158 0.103 0.424 142 V N -0.089 119.763 119.914 -0.104 0.000 2.453 142 V HA -0.374 3.640 4.120 -0.176 0.000 0.247 142 V C 2.163 178.171 176.094 -0.144 0.000 1.048 142 V CA 4.360 66.558 62.300 -0.170 0.000 1.049 142 V CB -0.088 31.476 31.823 -0.432 0.000 0.672 142 V HN -0.413 7.773 8.190 -0.006 0.000 0.457 143 V N 0.067 119.817 119.914 -0.273 0.000 2.548 143 V HA -0.537 3.547 4.120 -0.059 0.000 0.249 143 V C 1.771 177.727 176.094 -0.230 0.000 1.055 143 V CA 4.667 66.754 62.300 -0.356 0.000 1.065 143 V CB -0.388 30.813 31.823 -1.037 0.000 0.681 143 V HN 0.541 8.502 8.190 -0.381 0.000 0.462 144 N N 0.136 118.697 118.700 -0.233 0.000 2.092 144 N HA -0.222 4.494 4.740 -0.041 0.000 0.189 144 N C 2.006 177.516 175.510 0.000 0.000 1.040 144 N CA 2.974 55.971 53.050 -0.087 0.000 0.845 144 N CB -0.215 38.212 38.487 -0.099 0.000 1.017 144 N HN 0.247 8.234 8.380 -0.298 0.214 0.426 145 E N -0.578 119.603 120.200 -0.032 0.000 2.204 145 E HA -0.288 4.055 4.350 -0.011 0.000 0.195 145 E C 2.399 179.000 176.600 0.001 0.000 0.990 145 E CA 2.506 58.894 56.400 -0.020 0.000 0.821 145 E CB -0.188 29.483 29.700 -0.048 0.000 0.750 145 E HN -0.477 7.841 8.360 -0.071 0.000 0.477 146 L N -0.209 121.038 121.223 0.040 0.000 2.023 146 L HA -0.224 4.102 4.340 -0.023 0.000 0.205 146 L C 0.959 177.859 176.870 0.050 0.000 1.073 146 L CA 2.927 57.805 54.840 0.064 0.000 0.745 146 L CB 0.173 42.339 42.059 0.179 0.000 0.900 146 L HN -0.448 7.774 8.230 0.029 0.026 0.435 147 F N -6.109 113.789 119.950 -0.087 0.000 2.773 147 F HA 0.053 4.509 4.527 -0.119 0.000 0.304 147 F C 1.754 177.522 175.800 -0.053 0.000 1.129 147 F CA 0.264 58.212 58.000 -0.088 0.000 1.378 147 F CB -0.786 38.168 39.000 -0.077 0.000 1.095 147 F HN -0.584 8.017 8.300 0.502 0.000 0.565 148 R N -0.387 120.175 120.500 0.103 0.000 2.062 148 R HA -0.371 4.014 4.340 0.074 0.000 0.229 148 R C 1.531 177.840 176.300 0.016 0.000 1.128 148 R CA 2.914 59.047 56.100 0.054 0.000 0.960 148 R CB -0.238 30.079 30.300 0.028 0.000 0.855 148 R HN -0.322 7.795 8.270 0.093 0.209 0.432 149 D N -3.147 117.245 120.400 -0.014 0.000 2.310 149 D HA -0.126 4.504 4.640 -0.016 0.000 0.212 149 D C -0.427 175.846 176.300 -0.045 0.000 0.965 149 D CA 1.529 55.511 54.000 -0.030 0.000 0.879 149 D CB 0.924 41.699 40.800 -0.043 0.000 0.921 149 D HN -0.475 7.883 8.370 -0.019 0.000 0.510 150 G N -1.834 106.924 108.800 -0.070 0.000 2.312 150 G HA2 -0.189 3.747 3.960 -0.041 0.000 0.322 150 G HA3 -0.189 3.724 3.960 -0.080 0.000 0.322 150 G C -2.167 172.579 174.900 -0.255 0.000 1.645 150 G CA -0.817 44.226 45.100 -0.095 0.000 0.919 150 G HN -0.742 7.415 8.290 -0.064 0.095 0.699 151 V N 2.353 122.109 119.914 -0.264 0.000 3.051 151 V HA -0.048 3.476 4.120 -0.993 0.000 0.306 151 V C -1.470 174.075 176.094 -0.915 0.000 1.083 151 V CA -0.435 61.490 62.300 -0.625 0.000 1.104 151 V CB 2.065 33.687 31.823 -0.335 0.000 1.027 151 V HN 0.140 8.268 8.190 -0.103 0.000 0.483 152 N N 3.256 121.089 118.700 -1.445 0.000 4.574 152 N HA -0.023 3.289 4.740 -2.379 0.000 0.208 152 N C -0.137 174.667 175.510 -1.177 0.000 1.237 152 N CA -0.108 52.079 53.050 -1.439 0.000 0.836 152 N CB 0.792 38.994 38.487 -0.474 0.000 1.504 152 N HN -0.376 7.106 8.380 -1.497 0.000 0.492 153 W N 1.368 122.236 121.300 -0.719 0.000 2.302 153 W HA -0.364 3.949 4.660 -0.579 0.000 0.320 153 W C 1.768 178.124 176.519 -0.272 0.000 1.241 153 W CA 3.291 60.422 57.345 -0.355 0.000 1.264 153 W CB -0.198 29.390 29.460 0.215 0.000 1.154 153 W HN 0.559 8.315 8.180 -0.707 0.000 0.483 154 G N -3.064 105.838 108.800 0.169 0.000 2.469 154 G HA2 -0.299 3.834 3.960 0.289 0.000 0.220 154 G HA3 -0.299 3.760 3.960 0.166 0.000 0.220 154 G C 1.317 176.176 174.900 -0.069 0.000 1.136 154 G CA 1.998 47.184 45.100 0.143 0.000 0.759 154 G HN 0.450 8.878 8.290 0.230 0.000 0.562 155 R N 0.970 121.266 120.500 -0.339 0.000 2.115 155 R HA -0.158 3.992 4.340 -0.316 0.000 0.226 155 R C 2.473 178.589 176.300 -0.306 0.000 1.100 155 R CA 1.799 57.553 56.100 -0.577 0.000 0.980 155 R CB -0.473 28.989 30.300 -1.397 0.000 0.875 155 R HN -0.446 7.452 8.270 -0.425 0.118 0.445 156 I N 0.650 121.058 120.570 -0.269 0.000 2.439 156 I HA -0.314 4.141 4.170 0.475 0.000 0.251 156 I C 1.739 177.804 176.117 -0.087 0.000 1.139 156 I CA 4.038 65.349 61.300 0.018 0.000 1.438 156 I CB -0.270 37.597 38.000 -0.221 0.000 1.085 156 I HN 0.295 8.132 8.210 -0.445 0.105 0.427 157 V N 0.072 119.769 119.914 -0.362 0.000 2.407 157 V HA -0.489 3.304 4.120 -0.546 0.000 0.248 157 V C 1.926 177.576 176.094 -0.741 0.000 1.055 157 V CA 4.022 65.897 62.300 -0.709 0.000 1.049 157 V CB -1.640 29.500 31.823 -1.138 0.000 0.662 157 V HN 0.585 8.480 8.190 -0.318 0.103 0.455 158 A N -0.094 122.487 122.820 -0.398 0.000 1.930 158 A HA -0.170 4.366 4.320 0.360 0.000 0.215 158 A C 1.682 179.443 177.584 0.296 0.000 1.176 158 A CA 2.763 54.895 52.037 0.157 0.000 0.632 158 A CB -0.715 18.468 19.000 0.305 0.000 0.819 158 A HN -0.634 7.231 8.150 -0.299 0.106 0.445 159 F N 0.981 121.066 119.950 0.225 0.000 2.095 159 F HA -0.458 4.263 4.527 0.323 0.000 0.298 159 F C 1.018 177.025 175.800 0.345 0.000 1.104 159 F CA 4.031 62.221 58.000 0.316 0.000 1.232 159 F CB 0.162 39.358 39.000 0.327 0.000 0.987 159 F HN -0.237 8.252 8.300 0.448 0.080 0.475 160 F N -1.687 118.284 119.950 0.036 0.000 2.206 160 F HA -0.040 4.353 4.527 -0.223 0.000 0.298 160 F C 2.306 178.148 175.800 0.071 0.000 1.090 160 F CA 2.175 60.069 58.000 -0.176 0.000 1.323 160 F CB 0.146 38.814 39.000 -0.554 0.000 1.028 160 F HN 0.395 8.986 8.300 0.484 0.000 0.492 161 S N 0.242 116.143 115.700 0.334 0.000 2.428 161 S HA -0.270 4.607 4.470 0.678 0.000 0.230 161 S C 2.086 176.938 174.600 0.421 0.000 1.014 161 S CA 3.001 61.494 58.200 0.488 0.000 0.957 161 S CB -0.283 63.242 63.200 0.541 0.000 0.784 161 S HN -0.349 8.021 8.310 0.244 0.085 0.499 162 F N 2.993 123.023 119.950 0.134 0.000 2.128 162 F HA -0.096 4.490 4.527 0.098 0.000 0.295 162 F C 1.372 177.206 175.800 0.056 0.000 1.100 162 F CA 1.030 59.077 58.000 0.079 0.000 1.260 162 F CB -0.256 38.764 39.000 0.034 0.000 1.009 162 F HN 0.537 8.845 8.300 0.384 0.223 0.476 163 G N -1.530 107.211 108.800 -0.098 0.000 2.459 163 G HA2 -0.474 3.234 3.960 -0.419 0.000 0.217 163 G HA3 -0.474 3.288 3.960 -0.329 0.000 0.217 163 G C 1.116 175.940 174.900 -0.127 0.000 1.183 163 G CA 2.334 47.272 45.100 -0.271 0.000 0.776 163 G HN -0.239 8.017 8.290 -0.058 0.000 0.552 164 G N 0.731 109.558 108.800 0.044 0.000 2.476 164 G HA2 -0.400 3.593 3.960 0.055 0.000 0.218 164 G HA3 -0.400 3.667 3.960 0.178 0.000 0.218 164 G C 0.730 175.682 174.900 0.086 0.000 1.164 164 G CA 1.787 46.945 45.100 0.098 0.000 0.768 164 G HN -0.365 7.994 8.290 0.116 0.000 0.560 165 A N 2.150 125.062 122.820 0.154 0.000 1.902 165 A HA -0.328 4.086 4.320 0.157 0.000 0.217 165 A C 1.971 179.612 177.584 0.094 0.000 1.181 165 A CA 2.603 54.743 52.037 0.171 0.000 0.623 165 A CB -0.465 18.703 19.000 0.281 0.000 0.818 165 A HN -0.516 7.763 8.150 0.215 0.000 0.443 166 L N -1.739 119.489 121.223 0.008 0.000 2.012 166 L HA -0.493 3.844 4.340 -0.006 0.000 0.210 166 L C 2.046 178.830 176.870 -0.144 0.000 1.073 166 L CA 3.703 58.482 54.840 -0.101 0.000 0.748 166 L CB -0.311 41.548 42.059 -0.333 0.000 0.891 166 L HN 0.329 8.374 8.230 -0.007 0.181 0.431 167 C N -1.382 117.802 119.300 -0.194 0.000 2.401 167 C HA -0.340 3.880 4.460 -0.400 0.000 0.276 167 C C 2.714 177.558 174.990 -0.244 0.000 1.233 167 C CA 4.709 63.548 59.018 -0.297 0.000 1.753 167 C CB -0.818 26.755 27.740 -0.279 0.000 2.029 167 C HN 0.418 8.543 8.230 -0.174 0.000 0.478 168 V N -0.302 119.594 119.914 -0.030 0.000 2.407 168 V HA -0.466 3.836 4.120 0.303 0.000 0.248 168 V C 2.525 178.695 176.094 0.127 0.000 1.055 168 V CA 4.039 66.448 62.300 0.183 0.000 1.049 168 V CB -1.110 30.859 31.823 0.243 0.000 0.662 168 V HN -0.348 7.766 8.190 0.002 0.077 0.455 169 E N 0.447 120.669 120.200 0.036 0.000 2.072 169 E HA -0.325 4.058 4.350 0.054 0.000 0.191 169 E C 2.525 179.099 176.600 -0.044 0.000 0.985 169 E CA 3.184 59.595 56.400 0.018 0.000 0.801 169 E CB -0.015 29.695 29.700 0.017 0.000 0.750 169 E HN 0.041 8.308 8.360 0.020 0.105 0.452 170 S N -0.173 115.454 115.700 -0.121 0.000 2.402 170 S HA -0.248 4.161 4.470 -0.102 0.000 0.229 170 S C 2.131 176.593 174.600 -0.230 0.000 1.021 170 S CA 3.713 61.813 58.200 -0.166 0.000 0.974 170 S CB -0.179 62.883 63.200 -0.229 0.000 0.800 170 S HN 0.355 8.478 8.310 -0.140 0.103 0.484 171 V N 2.495 122.196 119.914 -0.355 0.000 2.548 171 V HA -0.358 3.616 4.120 -0.443 -0.121 0.249 171 V C 1.957 177.856 176.094 -0.325 0.000 1.055 171 V CA 4.272 66.255 62.300 -0.529 0.000 1.065 171 V CB -0.047 31.110 31.823 -1.109 0.000 0.681 171 V HN -0.178 7.706 8.190 -0.345 0.099 0.462 172 D N -1.751 118.598 120.400 -0.083 0.000 2.224 172 D HA -0.146 4.630 4.640 0.227 0.000 0.205 172 D C 1.028 177.350 176.300 0.037 0.000 0.965 172 D CA 2.211 56.282 54.000 0.119 0.000 0.852 172 D CB 0.415 41.332 40.800 0.195 0.000 0.947 172 D HN -0.251 7.877 8.370 -0.064 0.204 0.494 173 K N -1.081 119.312 120.400 -0.012 0.000 2.019 173 K HA -0.046 4.284 4.320 0.016 0.000 0.209 173 K C 0.461 177.048 176.600 -0.021 0.000 1.032 173 K CA 1.485 57.769 56.287 -0.005 0.000 0.947 173 K CB 1.023 33.520 32.500 -0.005 0.000 0.757 173 K HN -0.412 7.693 8.250 -0.042 0.121 0.444 174 E N -6.574 113.595 120.200 -0.052 0.000 2.573 174 E HA 0.040 4.352 4.350 -0.063 0.000 0.197 174 E C -0.927 175.629 176.600 -0.075 0.000 1.058 174 E CA 0.102 56.469 56.400 -0.055 0.000 1.089 174 E CB -0.389 29.296 29.700 -0.026 0.000 0.946 174 E HN -0.110 8.207 8.360 -0.072 0.000 0.409 175 M N -3.011 116.517 119.600 -0.120 0.000 3.600 175 M HA 0.410 4.822 4.480 -0.112 0.000 0.397 175 M C -0.244 175.914 176.300 -0.236 0.000 1.860 175 M CA -0.600 54.616 55.300 -0.140 0.000 0.514 175 M CB 0.509 33.045 32.600 -0.106 0.000 1.473 175 M HN 0.302 8.403 8.290 -0.148 0.100 0.485 176 Q N 2.469 122.122 119.800 -0.246 0.000 2.181 176 Q HA -0.324 3.671 4.340 -0.575 0.000 0.205 176 Q C 1.993 177.767 176.000 -0.377 0.000 0.980 176 Q CA 3.738 59.323 55.803 -0.362 0.000 0.862 176 Q CB -1.143 27.516 28.738 -0.132 0.000 0.905 176 Q HN 0.244 8.408 8.270 -0.177 0.000 0.429 177 V N -0.340 119.433 119.914 -0.236 0.000 2.469 177 V HA -0.387 3.615 4.120 -0.196 0.000 0.251 177 V C 0.871 176.777 176.094 -0.312 0.000 1.064 177 V CA 2.609 64.778 62.300 -0.220 0.000 1.066 177 V CB -0.197 31.541 31.823 -0.142 0.000 0.667 177 V HN -0.272 7.784 8.190 -0.182 0.025 0.461 178 L N -1.857 119.169 121.223 -0.330 0.000 2.261 178 L HA -0.369 3.732 4.340 -0.398 0.000 0.216 178 L C 1.822 178.334 176.870 -0.595 0.000 1.114 178 L CA 2.556 57.149 54.840 -0.413 0.000 0.777 178 L CB -0.694 41.188 42.059 -0.296 0.000 0.910 178 L HN -0.388 7.536 8.230 -0.281 0.137 0.440 179 V N -0.545 118.994 119.914 -0.625 0.000 2.295 179 V HA -0.474 3.265 4.120 -0.634 0.000 0.246 179 V C 2.203 177.944 176.094 -0.588 0.000 1.049 179 V CA 4.424 66.299 62.300 -0.707 0.000 1.024 179 V CB -0.796 30.302 31.823 -1.209 0.000 0.648 179 V HN 0.146 7.791 8.190 -0.612 0.178 0.447 180 S N -0.931 114.455 115.700 -0.524 0.000 2.406 180 S HA -0.236 3.976 4.470 -0.431 0.000 0.228 180 S C 2.216 176.519 174.600 -0.495 0.000 1.020 180 S CA 3.277 61.214 58.200 -0.438 0.000 0.965 180 S CB -0.233 62.768 63.200 -0.331 0.000 0.798 180 S HN -0.509 7.508 8.310 -0.488 0.000 0.488 181 R N 1.124 121.240 120.500 -0.639 0.000 2.062 181 R HA -0.287 3.721 4.340 -0.554 0.000 0.231 181 R C 2.645 177.774 176.300 -1.952 0.000 1.136 181 R CA 3.360 58.904 56.100 -0.926 0.000 0.948 181 R CB -0.019 29.857 30.300 -0.707 0.000 0.845 181 R HN -0.592 7.223 8.270 -0.577 0.109 0.430 182 I N -1.154 118.285 120.570 -1.886 0.000 2.361 182 I HA -0.435 2.423 4.170 -2.186 0.000 0.251 182 I C 1.439 177.042 176.117 -0.857 0.000 1.133 182 I CA 3.518 63.858 61.300 -1.599 0.000 1.413 182 I CB -0.512 36.914 38.000 -0.957 0.000 1.073 182 I HN 0.538 7.796 8.210 -1.394 0.116 0.424 183 A N -0.761 121.705 122.820 -0.590 0.000 1.978 183 A HA -0.371 3.851 4.320 -0.163 0.000 0.220 183 A C 1.374 178.857 177.584 -0.169 0.000 1.170 183 A CA 3.171 55.068 52.037 -0.234 0.000 0.636 183 A CB -0.988 17.987 19.000 -0.041 0.000 0.810 183 A HN -0.054 7.598 8.150 -0.655 0.105 0.448 184 A N -2.430 120.227 122.820 -0.271 0.000 2.021 184 A HA -0.094 4.238 4.320 0.021 0.000 0.216 184 A C 1.434 179.083 177.584 0.108 0.000 1.163 184 A CA 2.206 54.209 52.037 -0.057 0.000 0.676 184 A CB -0.302 18.676 19.000 -0.038 0.000 0.818 184 A HN -0.379 7.338 8.150 -0.499 0.133 0.453 185 W N -2.335 118.831 121.300 -0.223 0.000 2.409 185 W HA -0.162 4.461 4.660 -0.063 0.000 0.299 185 W C 2.382 178.823 176.519 -0.130 0.000 1.203 185 W CA 1.304 58.472 57.345 -0.294 0.000 1.298 185 W CB -0.789 28.183 29.460 -0.813 0.000 1.127 185 W HN -0.342 7.417 8.180 -0.511 0.115 0.528 186 M N -0.376 119.207 119.600 -0.029 0.000 2.123 186 M HA -0.405 4.392 4.480 0.529 0.000 0.263 186 M C 1.999 178.608 176.300 0.514 0.000 1.069 186 M CA 4.107 59.521 55.300 0.190 0.000 1.133 186 M CB -0.018 32.411 32.600 -0.285 0.000 1.356 186 M HN 0.605 8.644 8.290 -0.237 0.110 0.415 187 A N -2.693 120.297 122.820 0.282 0.000 1.972 187 A HA -0.267 4.296 4.320 0.405 0.000 0.219 187 A C 1.832 179.618 177.584 0.337 0.000 1.169 187 A CA 3.129 55.355 52.037 0.316 0.000 0.635 187 A CB -0.873 18.244 19.000 0.195 0.000 0.810 187 A HN -0.213 8.013 8.150 0.126 0.000 0.446 188 T N 1.919 116.674 114.554 0.334 0.000 2.809 188 T HA -0.329 4.286 4.350 0.242 -0.119 0.260 188 T C 1.476 176.407 174.700 0.384 0.000 1.039 188 T CA 5.829 68.118 62.100 0.314 0.000 1.141 188 T CB 0.180 69.225 68.868 0.295 0.000 0.869 188 T HN -0.493 7.917 8.240 0.316 0.019 0.437 189 Y N 2.854 123.393 120.300 0.399 0.000 2.293 189 Y HA -0.279 4.527 4.550 0.426 0.000 0.291 189 Y C 2.348 178.322 175.900 0.123 0.000 1.137 189 Y CA 3.721 62.012 58.100 0.318 0.000 1.202 189 Y CB 0.168 38.861 38.460 0.387 0.000 0.990 189 Y HN -0.006 8.593 8.280 0.712 0.108 0.537 190 L N 0.543 122.003 121.223 0.396 0.000 2.056 190 L HA -0.403 3.892 4.340 -0.075 0.000 0.207 190 L C 1.177 178.176 176.870 0.214 0.000 1.078 190 L CA 3.279 58.270 54.840 0.251 0.000 0.749 190 L CB -0.254 42.181 42.059 0.627 0.000 0.901 190 L HN 0.458 8.953 8.230 0.649 0.125 0.433 191 N N -3.456 115.395 118.700 0.252 0.000 2.376 191 N HA -0.140 4.831 4.740 0.220 -0.099 0.177 191 N C 1.199 176.770 175.510 0.101 0.000 1.024 191 N CA 2.233 55.399 53.050 0.194 0.000 0.893 191 N CB -0.188 38.416 38.487 0.195 0.000 0.980 191 N HN -0.335 8.226 8.380 0.301 0.000 0.439 192 D N -2.079 118.366 120.400 0.075 0.000 2.379 192 D HA 0.067 4.680 4.640 -0.046 0.000 0.218 192 D C 0.502 176.673 176.300 -0.215 0.000 1.006 192 D CA 1.413 55.386 54.000 -0.046 0.000 0.893 192 D CB 1.351 42.136 40.800 -0.024 0.000 1.019 192 D HN 0.204 8.550 8.370 0.140 0.108 0.503 193 H N -1.847 117.046 119.070 -0.296 0.000 2.406 193 H HA 0.071 4.420 4.556 -0.346 0.000 0.304 193 H C 1.603 176.798 175.328 -0.222 0.000 1.042 193 H CA 2.263 58.067 56.048 -0.407 0.000 1.360 193 H CB 2.627 31.824 29.762 -0.941 0.000 1.448 193 H HN 0.028 8.172 8.280 0.002 0.137 0.553 194 L N -5.772 115.399 121.223 -0.087 0.000 2.609 194 L HA 0.407 4.759 4.340 0.021 0.000 0.230 194 L C 1.022 177.883 176.870 -0.014 0.000 1.087 194 L CA 0.829 55.635 54.840 -0.056 0.000 0.874 194 L CB 0.849 42.813 42.059 -0.158 0.000 1.114 194 L HN -0.120 8.047 8.230 -0.105 0.000 0.488 195 E N 1.877 122.073 120.200 -0.006 0.000 2.086 195 E HA -0.319 4.025 4.350 -0.009 0.000 0.200 195 E C -1.149 175.451 176.600 -0.001 0.000 1.012 195 E CA 5.184 61.599 56.400 0.025 0.000 0.812 195 E CB -2.096 27.665 29.700 0.101 0.000 0.743 195 E HN 0.054 8.345 8.360 -0.001 0.069 0.453 196 P HA -0.223 4.176 4.420 -0.035 0.000 0.216 196 P C 1.002 178.273 177.300 -0.047 0.000 1.150 196 P CA 2.430 65.515 63.100 -0.025 0.000 0.843 196 P CB -0.301 31.383 31.700 -0.027 0.000 0.787 197 W N -2.219 118.957 121.300 -0.207 0.000 2.402 197 W HA -0.266 4.256 4.660 -0.228 0.000 0.286 197 W C 1.403 177.679 176.519 -0.405 0.000 1.221 197 W CA 3.033 60.211 57.345 -0.278 0.000 1.257 197 W CB 0.309 29.596 29.460 -0.288 0.000 1.120 197 W HN -0.520 7.630 8.180 0.142 0.115 0.551 198 I N -0.476 120.066 120.570 -0.047 0.000 2.058 198 I HA -0.646 3.276 4.170 -0.413 0.000 0.235 198 I C 2.453 178.335 176.117 -0.391 0.000 1.053 198 I CA 2.922 64.031 61.300 -0.318 0.000 1.313 198 I CB -1.250 36.472 38.000 -0.462 0.000 1.039 198 I HN -0.115 7.997 8.210 0.043 0.124 0.396 199 Q N -3.376 116.292 119.800 -0.220 0.000 2.291 199 Q HA -0.323 3.965 4.340 -0.088 0.000 0.206 199 Q C 3.286 179.150 176.000 -0.227 0.000 0.976 199 Q CA 2.150 57.868 55.803 -0.142 0.000 0.875 199 Q CB -1.042 27.667 28.738 -0.049 0.000 0.927 199 Q HN -0.348 7.827 8.270 -0.158 0.000 0.450 200 E N 1.488 121.471 120.200 -0.361 0.000 2.031 200 E HA -0.229 3.962 4.350 -0.265 0.000 0.193 200 E C 1.145 177.462 176.600 -0.472 0.000 0.994 200 E CA 2.482 58.639 56.400 -0.405 0.000 0.800 200 E CB 0.010 29.410 29.700 -0.501 0.000 0.752 200 E HN -0.367 7.601 8.360 -0.386 0.159 0.447 201 N N -2.715 115.532 118.700 -0.755 0.000 2.327 201 N HA 0.135 4.622 4.740 -0.422 0.000 0.231 201 N C -0.452 174.876 175.510 -0.302 0.000 1.130 201 N CA -0.063 52.622 53.050 -0.609 0.000 0.845 201 N CB 0.423 38.324 38.487 -0.977 0.000 1.073 201 N HN -0.451 7.277 8.380 -1.087 0.000 0.496 202 G N -1.594 107.082 108.800 -0.207 0.000 2.436 202 G HA2 -0.279 3.662 3.960 -0.031 0.000 0.204 202 G HA3 -0.279 3.698 3.960 0.028 0.000 0.204 202 G C -0.753 174.168 174.900 0.036 0.000 1.026 202 G CA -0.229 44.850 45.100 -0.036 0.000 0.658 202 G HN -0.568 7.375 8.290 -0.260 0.191 0.499 203 G N -0.302 108.516 108.800 0.030 0.000 2.526 203 G HA2 -0.310 3.636 3.960 -0.083 0.000 0.250 203 G HA3 -0.310 3.728 3.960 0.130 0.000 0.250 203 G C -1.462 173.648 174.900 0.351 0.000 1.289 203 G CA -0.619 44.538 45.100 0.096 0.000 0.947 203 G HN -0.387 7.784 8.290 -0.092 0.064 0.517 204 W N -0.432 121.071 121.300 0.339 0.000 2.424 204 W HA -0.320 4.518 4.660 0.296 0.000 0.264 204 W C 0.646 177.261 176.519 0.161 0.000 1.229 204 W CA 3.039 60.534 57.345 0.251 0.000 1.208 204 W CB -0.064 29.475 29.460 0.131 0.000 1.127 204 W HN 0.297 8.669 8.180 0.319 0.000 0.588 205 D N -1.638 118.967 120.400 0.341 0.000 2.144 205 D HA -0.234 4.513 4.640 0.179 0.000 0.200 205 D C 1.867 178.263 176.300 0.159 0.000 0.978 205 D CA 3.230 57.352 54.000 0.205 0.000 0.833 205 D CB -0.273 40.622 40.800 0.158 0.000 0.961 205 D HN 0.062 8.580 8.370 0.348 0.061 0.470 206 T N 2.520 117.213 114.554 0.232 0.000 2.737 206 T HA -0.341 4.107 4.350 0.164 0.000 0.265 206 T C 1.538 176.283 174.700 0.075 0.000 1.038 206 T CA 4.288 66.535 62.100 0.245 0.000 1.144 206 T CB 0.001 69.136 68.868 0.445 0.000 0.866 206 T HN -0.543 7.776 8.240 0.297 0.099 0.434 207 F N 2.331 122.027 119.950 -0.423 0.000 2.154 207 F HA -0.385 3.184 4.527 -1.596 0.000 0.301 207 F C 1.176 176.764 175.800 -0.354 0.000 1.087 207 F CA 3.413 60.725 58.000 -1.148 0.000 1.274 207 F CB -0.014 37.924 39.000 -1.770 0.000 1.009 207 F HN -0.488 7.875 8.300 0.105 0.000 0.485 208 V N -3.692 116.091 119.914 -0.218 0.000 2.667 208 V HA -0.321 3.666 4.120 -0.329 -0.064 0.252 208 V C 0.881 176.890 176.094 -0.142 0.000 1.065 208 V CA 2.934 65.121 62.300 -0.188 0.000 1.083 208 V CB -0.556 31.254 31.823 -0.021 0.000 0.692 208 V HN -0.462 7.610 8.190 -0.019 0.106 0.468 209 E N -1.105 119.049 120.200 -0.077 0.000 2.072 209 E HA -0.181 4.147 4.350 -0.037 0.000 0.191 209 E C 1.370 177.921 176.600 -0.081 0.000 0.985 209 E CA 1.953 58.327 56.400 -0.043 0.000 0.801 209 E CB 0.269 29.980 29.700 0.018 0.000 0.750 209 E HN -0.230 7.935 8.360 -0.046 0.168 0.452 210 L N -3.941 117.216 121.223 -0.110 0.000 2.253 210 L HA -0.084 4.163 4.340 -0.154 0.000 0.205 210 L C 1.822 178.457 176.870 -0.391 0.000 1.078 210 L CA 1.993 56.716 54.840 -0.195 0.000 0.805 210 L CB 0.636 42.611 42.059 -0.139 0.000 0.963 210 L HN -0.221 7.952 8.230 -0.095 0.000 0.459 211 Y N -3.751 116.234 120.300 -0.525 0.000 2.464 211 Y HA -0.001 4.335 4.550 -0.356 0.000 0.288 211 Y C 1.608 177.244 175.900 -0.441 0.000 1.133 211 Y CA 1.115 58.860 58.100 -0.592 0.000 1.223 211 Y CB 0.824 38.538 38.460 -1.244 0.000 1.187 211 Y HN 0.134 8.157 8.280 -0.241 0.112 0.539 212 G N 0.000 108.629 108.800 -0.285 0.000 5.446 212 G HA2 0.000 nan 3.960 nan 0.000 0.244 212 G HA3 0.000 3.883 3.960 -0.153 -0.015 0.244 212 G CA 0.000 45.000 45.100 -0.167 0.000 0.502 212 G HN 0.000 7.963 8.290 -0.376 0.102 0.925