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 2poj_1_A DATA FIRST_RESID 100 DATA SEQUENCE FREMPGGPVW RKHYITYRIN NYTPDMNRED VDYAIRKAFQ VWSNVTPLKF DATA SEQUENCE SKINTGMADI LVVFARGAHG DFHAFDGKGG ILAHAFGPGS GIGGDAHFDE DATA SEQUENCE DEFWTTHSGG TNLFLTAVHA IGHSLGLGHS SDPKAVMFPT YKYVDINTFR DATA SEQUENCE LSADDIRGIQ SLYG 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 F HA 0.000 4.556 4.527 0.049 0.000 0.279 100 F C 0.000 175.849 175.800 0.081 0.000 0.967 100 F CA 0.000 58.039 58.000 0.064 0.000 1.383 100 F CB 0.000 39.037 39.000 0.061 0.000 1.145 101 R N 1.807 122.338 120.500 0.051 0.000 4.113 101 R HA -0.060 4.489 4.340 0.128 -0.133 0.179 101 R C -1.594 174.660 176.300 -0.078 0.000 1.781 101 R CA -0.059 56.070 56.100 0.048 0.000 1.402 101 R CB -2.409 27.940 30.300 0.081 0.000 1.375 101 R HN 0.151 8.462 8.270 0.067 0.000 0.786 102 E N -3.387 116.701 120.200 -0.187 0.000 2.584 102 E HA 0.104 4.417 4.350 -0.157 -0.057 0.295 102 E C -1.281 175.129 176.600 -0.316 0.000 1.109 102 E CA -0.517 55.729 56.400 -0.257 0.000 0.900 102 E CB 1.396 30.910 29.700 -0.311 0.000 1.195 102 E HN 0.111 8.321 8.360 -0.154 0.059 0.433 103 M N 0.306 119.804 119.600 -0.169 0.000 2.243 103 M HA -0.014 4.479 4.480 0.021 0.000 0.309 103 M C -1.488 174.759 176.300 -0.088 0.000 1.050 103 M CA -0.121 55.134 55.300 -0.076 0.000 1.139 103 M CB -0.511 32.040 32.600 -0.081 0.000 1.457 103 M HN -0.032 8.175 8.290 -0.160 -0.013 0.440 104 P HA -0.066 4.559 4.420 0.342 0.000 0.252 104 P C -0.874 176.458 177.300 0.053 0.000 1.694 104 P CA 0.263 63.470 63.100 0.179 0.000 1.163 104 P CB -1.794 30.022 31.700 0.194 0.000 1.934 105 G N 3.918 112.707 108.800 -0.018 0.000 2.130 105 G HA2 -0.111 3.838 3.960 -0.018 0.000 0.151 105 G HA3 -0.111 3.838 3.960 -0.019 0.000 0.151 105 G C -1.683 173.168 174.900 -0.081 0.000 1.173 105 G CA -0.234 44.845 45.100 -0.034 0.000 1.278 105 G HN 0.098 8.310 8.290 -0.079 0.030 0.479 106 G N 0.268 109.022 108.800 -0.077 0.000 4.632 106 G HA2 0.235 4.112 3.960 -0.139 0.000 0.244 106 G HA3 0.235 4.144 3.960 -0.086 0.000 0.244 106 G C -1.812 173.024 174.900 -0.106 0.000 1.070 106 G CA -0.085 44.952 45.100 -0.104 0.000 0.791 106 G HN 0.228 8.484 8.290 -0.056 0.000 0.544 107 P HA -0.030 4.345 4.420 -0.075 0.000 0.223 107 P C -0.490 176.675 177.300 -0.226 0.000 1.151 107 P CA 0.231 63.253 63.100 -0.130 0.000 0.787 107 P CB 0.529 32.153 31.700 -0.127 0.000 0.788 108 V N -5.976 113.752 119.914 -0.310 0.000 2.752 108 V HA -0.316 3.577 4.120 -0.681 -0.181 0.306 108 V C 0.748 176.694 176.094 -0.246 0.000 1.099 108 V CA 0.365 62.394 62.300 -0.453 0.000 1.240 108 V CB -0.362 31.151 31.823 -0.517 0.000 0.887 108 V HN -0.671 7.323 8.190 -0.272 0.033 0.499 109 W N 5.703 127.011 121.300 0.014 0.000 2.421 109 W HA -0.197 4.476 4.660 0.022 0.000 0.270 109 W C 0.287 176.837 176.519 0.050 0.000 1.233 109 W CA 0.497 57.873 57.345 0.051 0.000 1.226 109 W CB -0.446 29.080 29.460 0.109 0.000 1.121 109 W HN 0.203 7.971 8.180 -0.686 0.000 0.579 110 R N -7.257 113.356 120.500 0.189 0.000 3.651 110 R HA -0.462 3.857 4.340 -0.035 0.000 0.292 110 R C -1.492 174.992 176.300 0.308 0.000 1.161 110 R CA 0.741 56.921 56.100 0.132 0.000 0.787 110 R CB -2.543 27.787 30.300 0.051 0.000 1.249 110 R HN 0.261 8.512 8.270 0.036 0.040 0.476 111 K N -2.219 118.472 120.400 0.484 0.000 2.340 111 K HA 0.201 4.617 4.320 0.161 0.000 0.244 111 K C -1.188 175.617 176.600 0.342 0.000 0.973 111 K CA -1.637 54.820 56.287 0.284 0.000 0.828 111 K CB 2.280 34.871 32.500 0.152 0.000 1.226 111 K HN -0.655 7.991 8.250 0.700 0.024 0.437 112 H N -5.821 113.430 119.070 0.301 0.000 2.537 112 H HA 0.053 4.707 4.556 0.163 0.000 0.295 112 H C -1.354 174.212 175.328 0.397 0.000 1.054 112 H CA -0.889 55.313 56.048 0.257 0.000 1.156 112 H CB -0.176 29.702 29.762 0.193 0.000 1.468 112 H HN 0.417 8.384 8.280 -0.522 0.000 0.551 113 Y N -0.435 119.878 120.300 0.022 0.000 2.338 113 Y HA 0.191 4.815 4.550 0.123 0.000 0.328 113 Y C -1.915 174.044 175.900 0.099 0.000 0.965 113 Y CA -1.275 56.856 58.100 0.052 0.000 1.208 113 Y CB 0.558 38.975 38.460 -0.071 0.000 1.132 113 Y HN -0.509 7.816 8.280 0.234 0.095 0.469 114 I N 1.717 122.416 120.570 0.215 0.000 3.095 114 I HA 0.479 4.676 4.170 0.045 0.000 0.310 114 I C -1.151 175.050 176.117 0.139 0.000 1.196 114 I CA -1.365 60.057 61.300 0.203 0.000 0.985 114 I CB 5.190 43.414 38.000 0.373 0.000 1.250 114 I HN 0.869 9.187 8.210 0.180 0.000 0.446 115 T N 1.894 116.493 114.554 0.075 0.000 2.802 115 T HA 0.482 5.041 4.350 0.010 -0.203 0.311 115 T C -2.269 172.478 174.700 0.078 0.000 1.405 115 T CA -1.218 60.879 62.100 -0.006 0.000 1.016 115 T CB 2.016 70.801 68.868 -0.138 0.000 1.352 115 T HN -0.130 8.146 8.240 0.060 0.000 0.498 116 Y N -2.448 117.755 120.300 -0.161 0.000 2.512 116 Y HA 0.652 5.356 4.550 0.040 -0.131 0.348 116 Y C -2.858 173.025 175.900 -0.027 0.000 0.990 116 Y CA -3.074 54.993 58.100 -0.055 0.000 1.033 116 Y CB 3.178 41.611 38.460 -0.046 0.000 1.259 116 Y HN 0.944 8.785 8.280 -0.732 0.000 0.461 117 R N 2.060 122.637 120.500 0.128 0.000 2.518 117 R HA 0.555 5.097 4.340 0.018 -0.191 0.296 117 R C -1.380 175.025 176.300 0.176 0.000 1.080 117 R CA -1.545 54.603 56.100 0.080 0.000 0.922 117 R CB 3.822 34.137 30.300 0.025 0.000 1.184 117 R HN -0.078 8.320 8.270 0.213 0.000 0.445 118 I N 8.464 129.181 120.570 0.245 0.000 2.483 118 I HA -0.164 4.322 4.170 0.279 -0.148 0.291 118 I C -0.692 175.567 176.117 0.237 0.000 1.112 118 I CA 0.909 62.401 61.300 0.320 0.000 1.350 118 I CB -1.535 36.767 38.000 0.503 0.000 1.419 118 I HN 0.584 8.936 8.210 0.236 0.000 0.523 119 N N 9.316 128.102 118.700 0.143 0.000 2.043 119 N HA -0.298 4.457 4.740 0.027 0.000 0.193 119 N C -0.731 174.736 175.510 -0.072 0.000 1.037 119 N CA 2.416 55.492 53.050 0.042 0.000 0.851 119 N CB 0.925 39.434 38.487 0.038 0.000 1.027 119 N HN 0.507 8.878 8.380 0.154 0.101 0.422 120 N N -4.540 114.152 118.700 -0.014 0.000 2.647 120 N HA 0.082 4.459 4.740 -0.605 0.000 0.266 120 N C -2.432 173.098 175.510 0.032 0.000 1.373 120 N CA -0.856 52.069 53.050 -0.209 0.000 0.807 120 N CB 1.774 40.229 38.487 -0.053 0.000 1.513 120 N HN -0.739 7.734 8.380 0.156 0.000 0.505 121 Y N -4.654 115.671 120.300 0.042 0.000 2.393 121 Y HA 0.202 4.592 4.550 -0.266 0.000 0.341 121 Y C -0.245 175.470 175.900 -0.308 0.000 0.988 121 Y CA -1.620 56.381 58.100 -0.164 0.000 1.078 121 Y CB 1.398 39.801 38.460 -0.095 0.000 1.203 121 Y HN 0.138 8.171 8.280 -0.412 0.000 0.453 122 T N 4.204 118.434 114.554 -0.539 0.000 2.889 122 T HA 0.412 4.645 4.350 -0.195 0.000 0.291 122 T C -0.258 174.335 174.700 -0.178 0.000 0.995 122 T CA -3.242 58.633 62.100 -0.375 0.000 1.092 122 T CB 1.103 69.654 68.868 -0.529 0.000 0.954 122 T HN 0.106 7.728 8.240 -1.031 0.000 0.506 123 P HA 0.184 4.582 4.420 -0.036 0.000 0.239 123 P C -1.471 175.783 177.300 -0.077 0.000 1.184 123 P CA 0.774 63.835 63.100 -0.064 0.000 0.760 123 P CB 0.009 31.672 31.700 -0.061 0.000 0.884 124 D N -2.097 118.249 120.400 -0.090 0.000 2.289 124 D HA -0.066 4.448 4.640 -0.209 0.000 0.207 124 D C -0.679 175.696 176.300 0.124 0.000 0.966 124 D CA 1.784 55.742 54.000 -0.070 0.000 0.868 124 D CB 0.409 41.173 40.800 -0.059 0.000 0.943 124 D HN 0.035 8.258 8.370 -0.090 0.092 0.514 125 M N -2.583 117.049 119.600 0.053 0.000 2.777 125 M HA 0.177 4.745 4.480 0.145 0.000 0.307 125 M C -2.227 174.087 176.300 0.024 0.000 1.228 125 M CA -0.429 54.912 55.300 0.069 0.000 0.871 125 M CB 3.297 35.911 32.600 0.023 0.000 1.721 125 M HN -0.740 7.498 8.290 -0.035 0.031 0.487 126 N N -0.162 118.557 118.700 0.032 0.000 2.487 126 N HA 0.236 4.984 4.740 0.013 0.000 0.292 126 N C 1.163 176.657 175.510 -0.026 0.000 1.108 126 N CA -1.098 51.960 53.050 0.013 0.000 0.956 126 N CB 1.194 39.698 38.487 0.029 0.000 1.176 126 N HN 0.345 8.755 8.380 0.050 0.000 0.484 127 R N 3.459 123.933 120.500 -0.044 0.000 2.154 127 R HA -0.504 3.720 4.340 -0.194 0.000 0.248 127 R C 0.927 177.184 176.300 -0.072 0.000 1.155 127 R CA 3.594 59.633 56.100 -0.102 0.000 0.979 127 R CB -0.492 29.767 30.300 -0.069 0.000 0.869 127 R HN 0.692 8.949 8.270 -0.021 0.000 0.452 128 E N -2.450 117.742 120.200 -0.013 0.000 2.086 128 E HA -0.199 4.169 4.350 0.031 0.000 0.190 128 E C 1.673 178.319 176.600 0.077 0.000 0.975 128 E CA 2.397 58.818 56.400 0.034 0.000 0.813 128 E CB -0.847 28.880 29.700 0.045 0.000 0.768 128 E HN 0.286 8.618 8.360 -0.007 0.024 0.457 129 D N 0.634 121.058 120.400 0.041 0.000 2.178 129 D HA -0.213 4.457 4.640 0.051 0.000 0.201 129 D C 2.132 178.491 176.300 0.099 0.000 0.980 129 D CA 2.840 56.871 54.000 0.052 0.000 0.842 129 D CB -0.705 40.103 40.800 0.013 0.000 0.948 129 D HN -0.245 8.052 8.370 0.016 0.083 0.472 130 V N -0.832 119.106 119.914 0.039 0.000 2.295 130 V HA -0.373 3.783 4.120 0.060 0.000 0.246 130 V C 1.769 177.918 176.094 0.091 0.000 1.049 130 V CA 4.233 66.552 62.300 0.031 0.000 1.024 130 V CB -0.609 31.154 31.823 -0.100 0.000 0.648 130 V HN 0.451 8.617 8.190 -0.002 0.023 0.447 131 D N -0.818 119.626 120.400 0.073 0.000 2.289 131 D HA -0.111 4.612 4.640 0.138 0.000 0.207 131 D C 2.415 178.796 176.300 0.136 0.000 0.966 131 D CA 2.894 56.956 54.000 0.104 0.000 0.868 131 D CB 0.282 41.111 40.800 0.049 0.000 0.943 131 D HN -0.668 7.722 8.370 0.033 0.000 0.514 132 Y N 1.810 122.129 120.300 0.031 0.000 2.206 132 Y HA -0.345 4.207 4.550 0.003 0.000 0.292 132 Y C 1.005 176.908 175.900 0.004 0.000 1.123 132 Y CA 3.554 61.657 58.100 0.005 0.000 1.142 132 Y CB 0.133 38.581 38.460 -0.021 0.000 1.006 132 Y HN -0.158 8.136 8.280 0.240 0.130 0.518 133 A N -1.639 121.382 122.820 0.334 0.000 1.968 133 A HA -0.279 4.206 4.320 0.274 0.000 0.217 133 A C 1.678 179.472 177.584 0.350 0.000 1.169 133 A CA 2.757 54.993 52.037 0.331 0.000 0.638 133 A CB -0.566 18.643 19.000 0.348 0.000 0.812 133 A HN 0.377 8.598 8.150 0.301 0.110 0.446 134 I N -0.426 120.310 120.570 0.277 0.000 2.162 134 I HA -0.395 3.946 4.170 0.286 0.000 0.238 134 I C 0.989 177.323 176.117 0.361 0.000 1.076 134 I CA 2.219 63.706 61.300 0.311 0.000 1.353 134 I CB -0.265 37.931 38.000 0.327 0.000 1.063 134 I HN -0.641 7.694 8.210 0.241 0.021 0.408 135 R N 0.047 120.696 120.500 0.249 0.000 2.119 135 R HA -0.409 4.100 4.340 0.282 0.000 0.246 135 R C 2.260 178.664 176.300 0.174 0.000 1.146 135 R CA 3.367 59.585 56.100 0.197 0.000 0.962 135 R CB -0.365 29.957 30.300 0.037 0.000 0.863 135 R HN -0.326 7.957 8.270 0.200 0.107 0.442 136 K N -2.088 118.352 120.400 0.067 0.000 2.103 136 K HA -0.207 4.103 4.320 -0.017 0.000 0.204 136 K C 1.617 178.432 176.600 0.359 0.000 1.052 136 K CA 2.324 58.612 56.287 0.001 0.000 0.945 136 K CB -0.575 31.617 32.500 -0.515 0.000 0.722 136 K HN -0.574 7.684 8.250 0.027 0.008 0.443 137 A N -1.200 121.927 122.820 0.510 0.000 1.883 137 A HA -0.175 4.513 4.320 0.613 0.000 0.217 137 A C 2.779 180.496 177.584 0.221 0.000 1.186 137 A CA 2.791 55.082 52.037 0.424 0.000 0.624 137 A CB -0.556 18.553 19.000 0.180 0.000 0.822 137 A HN -0.855 7.456 8.150 0.438 0.101 0.444 138 F N -3.004 117.086 119.950 0.232 0.000 2.407 138 F HA -0.253 4.524 4.527 0.416 0.000 0.299 138 F C 1.763 177.807 175.800 0.407 0.000 1.097 138 F CA 3.512 61.715 58.000 0.339 0.000 1.422 138 F CB -0.300 38.810 39.000 0.184 0.000 1.067 138 F HN -0.005 8.543 8.300 0.413 0.000 0.539 139 Q N -1.074 118.958 119.800 0.385 0.000 2.472 139 Q HA -0.158 4.300 4.340 0.197 0.000 0.208 139 Q C 0.402 176.476 176.000 0.122 0.000 0.958 139 Q CA 2.426 58.354 55.803 0.209 0.000 0.932 139 Q CB -0.584 28.223 28.738 0.115 0.000 1.007 139 Q HN -0.355 7.982 8.270 0.361 0.150 0.508 140 V N -2.512 117.469 119.914 0.111 0.000 3.471 140 V HA 0.002 4.039 4.120 -0.138 0.000 0.258 140 V C -0.115 175.814 176.094 -0.275 0.000 1.192 140 V CA 1.193 63.403 62.300 -0.150 0.000 1.116 140 V CB 0.790 32.426 31.823 -0.312 0.000 0.792 140 V HN -0.571 7.557 8.190 0.215 0.191 0.459 141 W N -2.905 118.495 121.300 0.166 0.000 2.777 141 W HA 0.170 4.899 4.660 0.115 0.000 0.260 141 W C 1.380 178.039 176.519 0.234 0.000 1.194 141 W CA 1.140 58.623 57.345 0.229 0.000 1.447 141 W CB 1.668 31.305 29.460 0.296 0.000 1.009 141 W HN -0.980 7.333 8.180 0.410 0.113 0.613 142 S N -1.406 114.521 115.700 0.378 0.000 2.515 142 S HA -0.201 3.937 4.470 -0.554 0.000 0.231 142 S C 0.828 175.360 174.600 -0.112 0.000 0.987 142 S CA 1.671 59.705 58.200 -0.278 0.000 0.936 142 S CB -0.064 62.774 63.200 -0.603 0.000 0.766 142 S HN -0.167 8.482 8.310 0.565 0.000 0.528 143 N N -1.687 117.010 118.700 -0.006 0.000 2.356 143 N HA -0.011 4.701 4.740 -0.046 0.000 0.178 143 N C 0.406 175.906 175.510 -0.016 0.000 1.075 143 N CA 1.621 54.654 53.050 -0.029 0.000 0.889 143 N CB 0.847 39.312 38.487 -0.036 0.000 0.999 143 N HN 0.149 8.496 8.380 0.056 0.066 0.464 144 V N -6.221 113.706 119.914 0.022 0.000 3.647 144 V HA 0.194 4.318 4.120 0.006 0.000 0.279 144 V C -1.019 175.133 176.094 0.098 0.000 1.314 144 V CA 0.232 62.556 62.300 0.041 0.000 1.125 144 V CB 0.631 32.470 31.823 0.026 0.000 0.907 144 V HN -0.652 7.417 8.190 0.062 0.158 0.434 145 T N -3.894 110.710 114.554 0.083 0.000 2.932 145 T HA 0.447 4.859 4.350 0.103 0.000 0.318 145 T C -1.333 173.369 174.700 0.004 0.000 1.265 145 T CA -3.301 58.850 62.100 0.085 0.000 1.036 145 T CB 2.000 70.950 68.868 0.136 0.000 1.209 145 T HN -0.956 7.246 8.240 0.048 0.067 0.484 146 P HA 0.126 4.523 4.420 -0.037 0.000 0.285 146 P C -1.698 175.599 177.300 -0.006 0.000 1.521 146 P CA -0.024 63.072 63.100 -0.007 0.000 0.792 146 P CB -1.317 30.392 31.700 0.016 0.000 1.613 147 L N -0.587 120.596 121.223 -0.066 0.000 2.472 147 L HA 0.140 4.659 4.340 0.158 -0.083 0.256 147 L C -0.633 176.094 176.870 -0.240 0.000 1.111 147 L CA -1.310 53.496 54.840 -0.058 0.000 0.800 147 L CB 2.234 44.237 42.059 -0.092 0.000 1.286 147 L HN -0.351 7.658 8.230 -0.103 0.159 0.479 148 K N -2.658 117.649 120.400 -0.155 0.000 2.507 148 K HA 0.267 4.345 4.320 -0.402 0.000 0.251 148 K C -1.986 174.621 176.600 0.012 0.000 0.943 148 K CA -0.692 55.457 56.287 -0.230 0.000 0.794 148 K CB 2.496 34.925 32.500 -0.118 0.000 1.188 148 K HN -0.188 8.029 8.250 0.089 0.087 0.428 149 F N 2.105 122.079 119.950 0.039 0.000 2.480 149 F HA 0.898 5.599 4.527 0.052 -0.142 0.329 149 F C 0.398 176.189 175.800 -0.016 0.000 1.091 149 F CA -3.160 54.884 58.000 0.074 0.000 0.972 149 F CB 1.944 41.089 39.000 0.242 0.000 1.150 149 F HN 0.198 8.335 8.300 -0.272 0.000 0.467 150 S N 0.752 116.484 115.700 0.053 0.000 2.569 150 S HA 0.275 4.664 4.470 -0.136 0.000 0.280 150 S C -2.367 171.761 174.600 -0.787 0.000 1.111 150 S CA -1.405 56.660 58.200 -0.225 0.000 0.887 150 S CB 2.194 65.265 63.200 -0.214 0.000 1.095 150 S HN 0.308 8.662 8.310 0.072 0.000 0.476 151 K N 5.237 125.143 120.400 -0.824 0.000 2.138 151 K HA 0.877 4.197 4.320 -1.957 -0.174 0.263 151 K C -0.668 175.628 176.600 -0.506 0.000 0.965 151 K CA -1.716 53.904 56.287 -1.111 0.000 0.868 151 K CB 1.894 33.975 32.500 -0.697 0.000 1.083 151 K HN 0.193 8.171 8.250 -0.455 0.000 0.443 152 I N -0.130 120.201 120.570 -0.398 0.000 3.004 152 I HA 0.443 4.518 4.170 -0.157 0.000 0.305 152 I C -2.341 173.722 176.117 -0.089 0.000 1.312 152 I CA -1.570 59.615 61.300 -0.191 0.000 0.992 152 I CB 3.752 41.654 38.000 -0.163 0.000 1.282 152 I HN 0.327 8.248 8.210 -0.482 0.000 0.449 153 N N -0.671 118.009 118.700 -0.034 0.000 2.159 153 N HA 0.142 4.912 4.740 0.051 0.000 0.217 153 N C -0.788 174.729 175.510 0.012 0.000 1.223 153 N CA 0.380 53.445 53.050 0.025 0.000 0.896 153 N CB 1.682 40.207 38.487 0.062 0.000 1.064 153 N HN 0.320 8.674 8.380 -0.044 0.000 0.518 154 T N -1.278 113.269 114.554 -0.012 0.000 4.314 154 T HA 0.190 4.537 4.350 -0.006 0.000 0.234 154 T C -1.660 173.026 174.700 -0.023 0.000 0.954 154 T CA 0.071 62.164 62.100 -0.012 0.000 1.329 154 T CB -0.575 68.289 68.868 -0.007 0.000 0.883 154 T HN -0.540 7.683 8.240 -0.029 0.000 0.577 155 G N 1.036 109.816 108.800 -0.033 0.000 3.085 155 G HA2 0.334 4.275 3.960 -0.032 0.000 0.264 155 G HA3 0.334 4.262 3.960 -0.053 0.000 0.264 155 G C -1.777 173.100 174.900 -0.040 0.000 1.206 155 G CA -0.156 44.920 45.100 -0.040 0.000 0.809 155 G HN -0.559 7.712 8.290 -0.032 0.000 0.592 156 M N 1.338 120.909 119.600 -0.049 0.000 2.208 156 M HA 0.169 4.625 4.480 -0.040 0.000 0.352 156 M C -1.226 175.033 176.300 -0.068 0.000 1.137 156 M CA -0.961 54.308 55.300 -0.051 0.000 1.091 156 M CB -0.610 31.959 32.600 -0.052 0.000 1.309 156 M HN 0.126 8.384 8.290 -0.053 0.000 0.408 157 A N 3.483 126.271 122.820 -0.054 0.000 2.294 157 A HA 0.159 4.433 4.320 -0.078 0.000 0.330 157 A C -1.581 175.986 177.584 -0.028 0.000 1.133 157 A CA -1.407 50.600 52.037 -0.049 0.000 0.836 157 A CB 2.339 21.320 19.000 -0.031 0.000 1.190 157 A HN 0.030 8.159 8.150 -0.035 0.000 0.492 158 D N -0.470 119.918 120.400 -0.021 0.000 2.202 158 D HA 0.018 4.608 4.640 -0.083 0.000 0.214 158 D C 0.820 177.222 176.300 0.170 0.000 0.967 158 D CA 2.300 56.293 54.000 -0.011 0.000 0.871 158 D CB 1.387 42.093 40.800 -0.157 0.000 1.020 158 D HN -0.022 8.228 8.370 -0.007 0.116 0.474 159 I N 0.957 121.664 120.570 0.227 0.000 2.256 159 I HA -0.010 4.440 4.170 0.200 -0.160 0.294 159 I C -1.139 175.115 176.117 0.227 0.000 1.127 159 I CA -0.285 61.158 61.300 0.239 0.000 1.247 159 I CB -0.915 37.259 38.000 0.291 0.000 1.460 159 I HN 0.030 8.379 8.210 0.233 0.000 0.511 160 L N 9.671 130.998 121.223 0.172 0.000 2.295 160 L HA 0.228 4.831 4.340 0.166 -0.163 0.288 160 L C -0.928 176.040 176.870 0.163 0.000 1.079 160 L CA -0.891 54.047 54.840 0.162 0.000 0.830 160 L CB 0.815 42.959 42.059 0.142 0.000 1.200 160 L HN -0.266 8.175 8.230 0.163 -0.113 0.438 161 V N 8.240 128.261 119.914 0.178 0.000 2.455 161 V HA 0.277 4.731 4.120 0.138 -0.252 0.273 161 V C -1.389 174.741 176.094 0.060 0.000 1.045 161 V CA 0.156 62.531 62.300 0.125 0.000 0.976 161 V CB 0.853 32.746 31.823 0.117 0.000 0.993 161 V HN 0.191 8.508 8.190 0.211 0.000 0.475 162 V N 8.049 127.969 119.914 0.009 0.000 2.509 162 V HA 0.432 4.711 4.120 0.088 -0.106 0.289 162 V C -2.034 174.048 176.094 -0.020 0.000 1.026 162 V CA -2.209 60.099 62.300 0.013 0.000 0.872 162 V CB 2.319 34.133 31.823 -0.015 0.000 1.017 162 V HN 0.578 8.802 8.190 0.057 0.000 0.436 163 F N 10.020 130.032 119.950 0.104 0.000 2.494 163 F HA 0.171 5.012 4.527 0.215 -0.185 0.369 163 F C -0.390 175.471 175.800 0.103 0.000 1.098 163 F CA 0.494 58.566 58.000 0.120 0.000 1.154 163 F CB -1.004 38.017 39.000 0.034 0.000 1.103 163 F HN 0.141 8.711 8.300 0.450 0.000 0.549 164 A N 5.642 128.634 122.820 0.286 0.000 2.435 164 A HA 0.537 4.968 4.320 0.186 0.000 0.296 164 A C -1.941 175.935 177.584 0.486 0.000 1.147 164 A CA -1.913 50.261 52.037 0.229 0.000 0.775 164 A CB 3.563 22.381 19.000 -0.304 0.000 1.340 164 A HN 0.647 9.018 8.150 0.368 0.000 0.427 165 R N -0.180 120.598 120.500 0.463 0.000 2.494 165 R HA 0.744 5.555 4.340 0.427 -0.215 0.305 165 R C 0.949 177.526 176.300 0.461 0.000 0.959 165 R CA -2.154 54.200 56.100 0.424 0.000 0.864 165 R CB 1.393 31.833 30.300 0.234 0.000 1.159 165 R HN 0.177 8.668 8.270 0.368 0.000 0.446 166 G N 2.218 111.290 108.800 0.452 0.000 2.566 166 G HA2 -0.403 3.766 3.960 0.193 0.000 0.308 166 G HA3 -0.403 3.631 3.960 0.122 0.000 0.308 166 G C -1.056 173.861 174.900 0.029 0.000 1.317 166 G CA 0.266 45.493 45.100 0.212 0.000 0.930 166 G HN -0.123 8.605 8.290 0.480 -0.151 0.547 167 A N 1.178 123.916 122.820 -0.138 0.000 2.553 167 A HA -0.248 3.812 4.320 -0.434 0.000 0.258 167 A C -0.638 176.896 177.584 -0.083 0.000 1.069 167 A CA 1.043 52.944 52.037 -0.227 0.000 0.767 167 A CB -0.292 18.620 19.000 -0.147 0.000 0.997 167 A HN 0.229 8.319 8.150 -0.101 0.000 0.512 168 H N 0.826 119.912 119.070 0.027 0.000 2.750 168 H HA 0.055 4.612 4.556 0.002 0.000 0.239 168 H C -0.085 175.195 175.328 -0.079 0.000 1.210 168 H CA -0.660 55.391 56.048 0.005 0.000 0.936 168 H CB 0.322 30.120 29.762 0.061 0.000 2.074 168 H HN 0.021 7.921 8.280 -0.634 0.000 0.622 169 G N 2.030 110.752 108.800 -0.131 0.000 2.341 169 G HA2 -0.282 3.454 3.960 -0.375 0.000 0.278 169 G HA3 -0.282 3.587 3.960 -0.153 0.000 0.278 169 G C -0.992 173.703 174.900 -0.342 0.000 1.111 169 G CA 0.552 45.501 45.100 -0.251 0.000 0.982 169 G HN -0.076 8.103 8.290 -0.185 0.000 0.502 170 D N -0.450 119.704 120.400 -0.410 0.000 2.530 170 D HA -0.026 4.507 4.640 -0.179 0.000 0.253 170 D C -0.711 175.574 176.300 -0.026 0.000 1.338 170 D CA -0.977 52.899 54.000 -0.207 0.000 0.806 170 D CB 0.865 41.593 40.800 -0.120 0.000 1.160 170 D HN -0.185 7.950 8.370 -0.393 0.000 0.514 171 F N -4.159 115.834 119.950 0.071 0.000 3.093 171 F HA -0.251 4.281 4.527 0.008 0.000 0.283 171 F C -0.473 175.360 175.800 0.055 0.000 0.848 171 F CA 0.504 58.532 58.000 0.047 0.000 1.059 171 F CB -1.881 37.154 39.000 0.058 0.000 1.191 171 F HN -0.178 7.726 8.300 -0.659 0.000 0.514 172 H N -3.893 115.115 119.070 -0.103 0.000 2.657 172 H HA -0.058 4.432 4.556 -0.109 0.000 0.262 172 H C -0.288 174.847 175.328 -0.322 0.000 0.965 172 H CA 0.086 55.995 56.048 -0.231 0.000 1.184 172 H CB 0.631 30.123 29.762 -0.449 0.000 1.443 172 H HN -0.263 8.070 8.280 0.172 0.050 0.462 173 A N 0.407 122.596 122.820 -1.053 0.000 1.597 173 A HA -0.285 3.597 4.320 -0.756 -0.016 0.206 173 A C -0.963 176.065 177.584 -0.927 0.000 1.281 173 A CA 0.285 51.805 52.037 -0.861 0.000 0.662 173 A CB -1.235 17.555 19.000 -0.350 0.000 1.153 173 A HN -0.181 7.644 8.150 -0.542 0.000 0.200 174 F N 0.957 120.379 119.950 -0.880 0.000 2.460 174 F HA -0.256 4.014 4.527 -0.429 0.000 0.292 174 F C 1.013 176.695 175.800 -0.196 0.000 1.280 174 F CA 0.779 58.549 58.000 -0.384 0.000 1.306 174 F CB 0.945 39.936 39.000 -0.016 0.000 1.316 174 F HN -0.107 7.578 8.300 -0.894 0.078 0.523 175 D N -2.132 118.379 120.400 0.185 0.000 2.620 175 D HA -0.036 4.627 4.640 0.039 0.000 0.260 175 D C 0.125 176.452 176.300 0.046 0.000 1.367 175 D CA -0.732 53.308 54.000 0.067 0.000 0.805 175 D CB 1.330 42.155 40.800 0.043 0.000 1.096 175 D HN 0.154 8.681 8.370 0.263 0.000 0.488 176 G N 2.191 111.029 108.800 0.063 0.000 2.591 176 G HA2 -0.482 3.896 3.960 0.034 0.000 0.278 176 G HA3 -0.482 3.496 3.960 0.031 0.000 0.278 176 G C -1.322 173.564 174.900 -0.024 0.000 1.293 176 G CA -0.125 44.989 45.100 0.024 0.000 0.930 176 G HN -0.512 7.857 8.290 0.131 0.000 0.562 177 K N 3.921 124.304 120.400 -0.030 0.000 2.547 177 K HA -0.588 3.891 4.320 -0.085 -0.210 0.275 177 K C 1.184 177.754 176.600 -0.051 0.000 1.001 177 K CA 1.247 57.502 56.287 -0.052 0.000 1.111 177 K CB -0.045 32.436 32.500 -0.031 0.000 0.832 177 K HN 0.095 8.336 8.250 -0.014 0.000 0.485 178 G N 5.420 114.173 108.800 -0.078 0.000 2.955 178 G HA2 -0.365 3.551 3.960 -0.074 0.000 0.604 178 G HA3 -0.365 3.573 3.960 -0.037 0.000 0.604 178 G C -1.044 173.834 174.900 -0.037 0.000 1.572 178 G CA -0.509 44.557 45.100 -0.058 0.000 1.016 178 G HN 0.139 8.697 8.290 -0.112 -0.335 0.569 179 G N -1.610 107.180 108.800 -0.017 0.000 2.488 179 G HA2 -0.348 3.625 3.960 0.022 0.000 0.237 179 G HA3 -0.348 4.000 3.960 0.018 -0.378 0.237 179 G C -0.929 173.987 174.900 0.027 0.000 1.209 179 G CA -0.466 44.642 45.100 0.012 0.000 0.929 179 G HN -0.089 8.191 8.290 -0.017 0.000 0.578 180 I N 3.422 124.037 120.570 0.075 0.000 3.138 180 I HA -0.339 3.922 4.170 0.151 0.000 0.286 180 I C 0.322 176.470 176.117 0.052 0.000 1.194 180 I CA 0.597 61.987 61.300 0.150 0.000 1.392 180 I CB -1.663 36.539 38.000 0.337 0.000 1.476 180 I HN 0.072 8.403 8.210 0.079 -0.074 0.579 181 L N 5.748 127.008 121.223 0.062 0.000 2.056 181 L HA -0.099 4.222 4.340 -0.032 0.000 0.207 181 L C 0.549 177.535 176.870 0.194 0.000 1.078 181 L CA 1.518 56.400 54.840 0.070 0.000 0.749 181 L CB -0.152 41.927 42.059 0.033 0.000 0.901 181 L HN -0.003 8.279 8.230 0.088 0.000 0.433 182 A N -7.272 115.668 122.820 0.200 0.000 2.583 182 A HA 0.325 4.926 4.320 0.340 -0.077 0.292 182 A C -1.768 175.978 177.584 0.269 0.000 1.045 182 A CA -0.360 51.782 52.037 0.174 0.000 0.672 182 A CB 2.187 20.964 19.000 -0.372 0.000 1.283 182 A HN -0.710 7.576 8.150 0.227 0.000 0.419 183 H N -2.807 116.250 119.070 -0.021 0.000 2.947 183 H HA 0.460 4.869 4.556 -0.246 0.000 0.354 183 H C -2.582 172.337 175.328 -0.681 0.000 1.085 183 H CA -1.071 54.816 56.048 -0.268 0.000 1.253 183 H CB 2.620 32.276 29.762 -0.177 0.000 1.757 183 H HN 0.557 9.075 8.280 0.397 0.000 0.523 184 A N 2.156 124.455 122.820 -0.868 0.000 2.483 184 A HA 0.443 3.986 4.320 -1.631 -0.201 0.286 184 A C -2.167 174.866 177.584 -0.918 0.000 1.207 184 A CA -1.838 49.558 52.037 -1.067 0.000 0.764 184 A CB 2.894 21.521 19.000 -0.622 0.000 1.341 184 A HN 0.107 7.888 8.150 -0.615 0.000 0.428 185 F N -2.527 117.215 119.950 -0.347 0.000 2.690 185 F HA 0.181 4.580 4.527 -0.212 0.000 0.332 185 F C 0.781 176.499 175.800 -0.137 0.000 1.215 185 F CA -0.854 57.027 58.000 -0.199 0.000 1.086 185 F CB 1.820 40.752 39.000 -0.112 0.000 1.828 185 F HN -0.380 7.654 8.300 -0.444 0.000 0.519 186 G N -2.744 106.155 108.800 0.166 0.000 3.410 186 G HA2 0.044 4.101 3.960 -0.091 0.000 0.127 186 G HA3 0.044 3.955 3.960 -0.127 -0.028 0.127 186 G C -1.940 172.968 174.900 0.014 0.000 1.332 186 G CA 0.682 45.761 45.100 -0.035 0.000 1.156 186 G HN 0.168 8.617 8.290 0.264 0.000 0.591 187 P HA 0.099 4.586 4.420 0.111 0.000 0.246 187 P C -1.448 175.967 177.300 0.192 0.000 1.675 187 P CA -0.337 62.812 63.100 0.083 0.000 0.908 187 P CB -1.690 30.007 31.700 -0.006 0.000 1.890 188 G N -0.389 108.593 108.800 0.304 0.000 2.481 188 G HA2 0.335 4.338 3.960 0.073 0.000 0.315 188 G HA3 0.335 4.342 3.960 0.080 0.000 0.315 188 G C -2.135 172.867 174.900 0.171 0.000 1.231 188 G CA -1.402 43.792 45.100 0.157 0.000 0.968 188 G HN -0.029 8.436 8.290 0.461 0.101 0.482 189 S N 1.327 117.059 115.700 0.054 0.000 2.549 189 S HA 0.248 4.691 4.470 -0.045 0.000 0.297 189 S C 1.447 176.038 174.600 -0.015 0.000 1.115 189 S CA -1.522 56.674 58.200 -0.007 0.000 1.059 189 S CB 1.316 64.504 63.200 -0.020 0.000 1.046 189 S HN -0.039 8.285 8.310 0.024 0.000 0.506 190 G N 5.625 114.402 108.800 -0.039 0.000 4.328 190 G HA2 -0.373 3.566 3.960 -0.035 0.000 0.222 190 G HA3 -0.373 3.576 3.960 -0.018 0.000 0.222 190 G C 0.210 175.117 174.900 0.012 0.000 1.366 190 G CA 2.217 47.304 45.100 -0.022 0.000 1.115 190 G HN 0.672 8.916 8.290 -0.077 0.000 0.667 191 I N -2.367 118.218 120.570 0.026 0.000 3.976 191 I HA 0.271 4.567 4.170 0.084 -0.076 0.337 191 I C 0.182 176.368 176.117 0.115 0.000 1.359 191 I CA -1.506 59.834 61.300 0.068 0.000 1.098 191 I CB 0.473 38.502 38.000 0.048 0.000 1.027 191 I HN 0.036 8.186 8.210 0.008 0.065 0.394 192 G N 0.119 108.982 108.800 0.105 0.000 2.667 192 G HA2 -0.123 3.899 3.960 0.103 0.000 0.250 192 G HA3 -0.123 4.053 3.960 0.210 -0.090 0.250 192 G C 0.566 175.646 174.900 0.300 0.000 1.212 192 G CA -0.569 44.641 45.100 0.183 0.000 0.874 192 G HN -0.619 7.517 8.290 0.068 0.194 0.561 193 G N -1.181 107.835 108.800 0.360 0.000 2.280 193 G HA2 -0.447 3.753 3.960 0.172 0.000 0.282 193 G HA3 -0.447 3.725 3.960 0.353 0.000 0.282 193 G C 0.059 175.045 174.900 0.143 0.000 1.000 193 G CA 1.079 46.337 45.100 0.264 0.000 0.751 193 G HN 0.325 8.890 8.290 0.360 -0.059 0.515 194 D N 1.487 122.016 120.400 0.215 0.000 2.363 194 D HA -0.186 4.723 4.640 0.136 -0.188 0.263 194 D C -1.381 174.690 176.300 -0.382 0.000 1.258 194 D CA 1.486 55.560 54.000 0.124 0.000 0.907 194 D CB -0.187 40.875 40.800 0.437 0.000 1.107 194 D HN -0.688 7.859 8.370 0.417 0.073 0.495 195 A N 3.601 126.264 122.820 -0.262 0.000 2.328 195 A HA 0.062 3.902 4.320 -0.799 0.000 0.284 195 A C -1.818 175.556 177.584 -0.349 0.000 1.160 195 A CA -0.272 51.473 52.037 -0.488 0.000 0.818 195 A CB 0.974 19.831 19.000 -0.239 0.000 1.087 195 A HN 0.203 8.246 8.150 -0.041 0.082 0.504 196 H N 3.141 121.959 119.070 -0.421 0.000 2.589 196 H HA 0.537 5.196 4.556 -0.116 -0.172 0.335 196 H C -1.090 174.186 175.328 -0.087 0.000 1.019 196 H CA -2.902 53.057 56.048 -0.148 0.000 1.213 196 H CB 2.029 31.783 29.762 -0.013 0.000 1.472 196 H HN 0.146 7.780 8.280 -0.898 0.107 0.508 197 F N 2.749 122.673 119.950 -0.044 0.000 2.443 197 F HA 0.204 4.843 4.527 0.010 -0.106 0.335 197 F C -0.565 175.289 175.800 0.091 0.000 1.104 197 F CA -1.497 56.414 58.000 -0.149 0.000 1.013 197 F CB 2.036 40.480 39.000 -0.926 0.000 1.136 197 F HN -0.163 8.233 8.300 0.160 0.000 0.470 198 D N 2.478 122.948 120.400 0.117 0.000 2.349 198 D HA 0.015 4.631 4.640 -0.397 -0.214 0.266 198 D C 1.542 178.146 176.300 0.507 0.000 1.293 198 D CA 0.031 53.939 54.000 -0.154 0.000 0.926 198 D CB 0.433 40.913 40.800 -0.534 0.000 1.090 198 D HN 0.124 8.616 8.370 0.204 0.000 0.502 199 E N 8.714 129.191 120.200 0.462 0.000 2.118 199 E HA -0.373 4.414 4.350 0.729 0.000 0.195 199 E C 0.465 177.216 176.600 0.251 0.000 0.992 199 E CA 2.853 59.537 56.400 0.473 0.000 0.804 199 E CB -0.002 29.881 29.700 0.305 0.000 0.741 199 E HN 0.547 9.000 8.360 0.378 0.134 0.458 200 D N -3.045 117.435 120.400 0.134 0.000 2.280 200 D HA -0.204 4.445 4.640 0.016 0.000 0.206 200 D C 0.640 176.898 176.300 -0.071 0.000 0.988 200 D CA 2.082 56.096 54.000 0.023 0.000 0.886 200 D CB 0.151 40.961 40.800 0.018 0.000 0.914 200 D HN -0.496 8.092 8.370 0.156 -0.125 0.473 201 E N -1.982 118.132 120.200 -0.144 0.000 2.371 201 E HA 0.028 4.200 4.350 -0.297 0.000 0.257 201 E C -0.816 175.487 176.600 -0.496 0.000 1.134 201 E CA -1.028 55.107 56.400 -0.442 0.000 0.919 201 E CB 0.526 29.671 29.700 -0.926 0.000 1.025 201 E HN -0.354 7.828 8.360 -0.007 0.174 0.438 202 F N 3.864 123.489 119.950 -0.541 0.000 2.329 202 F HA 0.210 4.627 4.527 -0.185 0.000 0.362 202 F C -1.567 174.051 175.800 -0.302 0.000 1.113 202 F CA -1.880 55.933 58.000 -0.311 0.000 1.212 202 F CB -0.221 38.673 39.000 -0.177 0.000 1.509 202 F HN 0.290 8.418 8.300 -0.287 0.000 0.546 203 W N 6.022 127.489 121.300 0.279 0.000 2.356 203 W HA 0.119 5.121 4.660 0.217 -0.212 0.311 203 W C -0.695 175.979 176.519 0.259 0.000 1.328 203 W CA -0.618 56.860 57.345 0.221 0.000 1.251 203 W CB -0.141 29.398 29.460 0.133 0.000 1.280 203 W HN -0.486 7.871 8.180 0.030 -0.158 0.524 204 T N -5.045 109.760 114.554 0.419 0.000 2.669 204 T HA 0.507 5.050 4.350 0.322 0.000 0.283 204 T C -0.040 174.798 174.700 0.230 0.000 1.019 204 T CA -2.361 59.934 62.100 0.326 0.000 1.039 204 T CB 2.826 71.876 68.868 0.304 0.000 1.374 204 T HN -0.643 7.834 8.240 0.394 0.000 0.523 205 T N -2.668 111.927 114.554 0.068 0.000 3.174 205 T HA 0.327 4.715 4.350 0.064 0.000 0.269 205 T C -0.611 173.855 174.700 -0.389 0.000 1.017 205 T CA -0.931 61.074 62.100 -0.158 0.000 0.899 205 T CB -0.532 68.145 68.868 -0.318 0.000 1.077 205 T HN 0.283 8.608 8.240 0.141 0.000 0.552 206 H N 0.695 119.781 119.070 0.026 0.000 2.927 206 H HA 0.388 4.960 4.556 0.027 0.000 0.316 206 H C -0.431 174.600 175.328 -0.495 0.000 1.403 206 H CA -2.127 53.862 56.048 -0.098 0.000 1.288 206 H CB 2.577 32.260 29.762 -0.131 0.000 1.944 206 H HN -0.683 7.612 8.280 0.147 0.074 0.629 207 S N -0.388 114.889 115.700 -0.705 0.000 2.481 207 S HA -0.202 2.238 4.470 -3.384 0.000 0.231 207 S C 1.034 175.255 174.600 -0.632 0.000 0.996 207 S CA 1.840 59.169 58.200 -1.452 0.000 0.942 207 S CB 0.829 63.556 63.200 -0.787 0.000 0.768 207 S HN -0.040 8.095 8.310 -0.291 0.000 0.520 208 G N 1.617 110.203 108.800 -0.357 0.000 2.620 208 G HA2 -0.093 3.709 3.960 -0.263 0.000 0.180 208 G HA3 -0.093 3.681 3.960 -0.310 0.000 0.180 208 G C -0.011 174.743 174.900 -0.244 0.000 1.545 208 G CA 0.173 45.100 45.100 -0.288 0.000 0.866 208 G HN -0.189 7.888 8.290 -0.278 0.046 0.432 209 G N -0.660 107.982 108.800 -0.265 0.000 2.785 209 G HA2 -0.217 3.578 3.960 -0.176 0.000 0.256 209 G HA3 -0.217 3.877 3.960 -0.096 -0.192 0.256 209 G C -0.082 174.804 174.900 -0.023 0.000 1.248 209 G CA -0.121 44.887 45.100 -0.152 0.000 0.914 209 G HN -0.202 7.873 8.290 -0.359 0.000 0.580 210 T N 3.282 117.806 114.554 -0.051 0.000 2.825 210 T HA -0.319 4.115 4.350 0.139 0.000 0.270 210 T C -0.163 174.752 174.700 0.358 0.000 0.919 210 T CA 1.368 63.488 62.100 0.033 0.000 1.159 210 T CB -1.109 67.505 68.868 -0.423 0.000 0.889 210 T HN -0.129 7.933 8.240 -0.169 0.076 0.565 211 N N 7.977 126.937 118.700 0.433 0.000 2.236 211 N HA -0.366 4.864 4.740 0.394 -0.254 0.274 211 N C 1.208 177.042 175.510 0.540 0.000 1.339 211 N CA 1.205 54.545 53.050 0.483 0.000 0.845 211 N CB 0.503 39.336 38.487 0.576 0.000 1.091 211 N HN -0.073 8.557 8.380 0.417 0.000 0.489 212 L N 7.605 129.115 121.223 0.478 0.000 2.083 212 L HA -0.274 4.302 4.340 0.394 0.000 0.209 212 L C 0.519 177.605 176.870 0.359 0.000 1.083 212 L CA 2.871 57.933 54.840 0.371 0.000 0.752 212 L CB -0.060 42.139 42.059 0.232 0.000 0.899 212 L HN 0.122 8.606 8.230 0.425 0.000 0.433 213 F N -1.446 118.651 119.950 0.245 0.000 2.025 213 F HA -0.298 4.480 4.527 0.203 -0.129 0.297 213 F C 1.025 176.988 175.800 0.271 0.000 1.132 213 F CA 1.871 60.009 58.000 0.230 0.000 1.191 213 F CB -1.028 38.102 39.000 0.218 0.000 0.963 213 F HN -0.099 8.494 8.300 0.509 0.012 0.481 214 L N -2.539 118.527 121.223 -0.262 0.000 1.971 214 L HA -0.485 3.420 4.340 -0.724 0.000 0.215 214 L C 1.873 178.861 176.870 0.197 0.000 1.072 214 L CA 3.914 58.523 54.840 -0.386 0.000 0.758 214 L CB -0.525 41.223 42.059 -0.518 0.000 0.889 214 L HN -0.611 7.779 8.230 0.011 -0.154 0.433 215 T N -0.086 114.778 114.554 0.516 0.000 2.803 215 T HA -0.435 4.361 4.350 0.744 0.000 0.269 215 T C 1.982 177.008 174.700 0.543 0.000 1.052 215 T CA 4.704 67.189 62.100 0.641 0.000 1.136 215 T CB -0.478 68.803 68.868 0.689 0.000 0.864 215 T HN -0.463 8.112 8.240 0.557 0.000 0.467 216 A N 1.189 124.225 122.820 0.361 0.000 1.873 216 A HA -0.202 4.338 4.320 0.366 0.000 0.215 216 A C 1.652 179.294 177.584 0.098 0.000 1.186 216 A CA 3.057 55.231 52.037 0.229 0.000 0.616 216 A CB -0.973 18.110 19.000 0.138 0.000 0.823 216 A HN 0.337 8.451 8.150 0.314 0.225 0.442 217 V N -0.778 119.234 119.914 0.164 0.000 2.231 217 V HA -0.631 3.603 4.120 0.191 0.000 0.248 217 V C 1.716 178.085 176.094 0.458 0.000 1.054 217 V CA 4.855 67.328 62.300 0.287 0.000 1.015 217 V CB -1.036 30.944 31.823 0.260 0.000 0.638 217 V HN -0.060 8.228 8.190 0.163 0.000 0.444 218 H N 0.037 119.313 119.070 0.344 0.000 2.456 218 H HA -0.361 4.396 4.556 0.335 0.000 0.296 218 H C 1.446 176.799 175.328 0.042 0.000 1.079 218 H CA 3.435 59.633 56.048 0.250 0.000 1.322 218 H CB 0.232 30.157 29.762 0.272 0.000 1.388 218 H HN -0.478 8.103 8.280 0.502 0.000 0.538 219 A N -0.307 122.433 122.820 -0.133 0.000 1.902 219 A HA -0.289 3.772 4.320 -0.433 0.000 0.217 219 A C 2.130 179.520 177.584 -0.324 0.000 1.181 219 A CA 3.016 54.892 52.037 -0.267 0.000 0.623 219 A CB -0.427 18.571 19.000 -0.003 0.000 0.818 219 A HN -0.294 7.828 8.150 0.155 0.121 0.443 220 I N -2.685 117.674 120.570 -0.352 0.000 2.315 220 I HA -0.370 3.630 4.170 -0.284 0.000 0.248 220 I C 2.129 177.895 176.117 -0.584 0.000 1.117 220 I CA 3.371 64.400 61.300 -0.452 0.000 1.404 220 I CB -0.374 37.187 38.000 -0.732 0.000 1.071 220 I HN -0.080 7.953 8.210 -0.295 0.000 0.419 221 G N -0.584 107.729 108.800 -0.812 0.000 2.469 221 G HA2 -0.430 2.739 3.960 -1.318 0.000 0.219 221 G HA3 -0.430 2.873 3.960 -1.095 0.000 0.219 221 G C 1.357 175.873 174.900 -0.640 0.000 1.150 221 G CA 2.502 46.987 45.100 -1.026 0.000 0.763 221 G HN -0.327 7.454 8.290 -0.688 0.096 0.561 222 H N 1.470 120.268 119.070 -0.454 0.000 2.389 222 H HA 0.006 4.394 4.556 -0.280 0.000 0.299 222 H C 2.298 177.439 175.328 -0.311 0.000 1.081 222 H CA 2.270 58.114 56.048 -0.340 0.000 1.345 222 H CB -0.008 29.548 29.762 -0.343 0.000 1.393 222 H HN -0.660 7.278 8.280 -0.562 0.005 0.520 223 S N -0.481 115.115 115.700 -0.173 0.000 2.419 223 S HA -0.229 4.350 4.470 -0.024 -0.123 0.233 223 S C 2.507 176.948 174.600 -0.264 0.000 1.016 223 S CA 3.206 61.353 58.200 -0.088 0.000 0.974 223 S CB -0.118 63.092 63.200 0.017 0.000 0.786 223 S HN -0.757 7.336 8.310 -0.221 0.085 0.492 224 L N -2.078 118.899 121.223 -0.409 0.000 2.240 224 L HA -0.146 3.593 4.340 -1.002 0.000 0.211 224 L C 0.328 176.737 176.870 -0.768 0.000 1.106 224 L CA 1.563 56.028 54.840 -0.626 0.000 0.793 224 L CB 0.478 42.371 42.059 -0.276 0.000 0.927 224 L HN -0.320 7.550 8.230 -0.370 0.138 0.446 225 G N -5.017 103.483 108.800 -0.500 0.000 2.151 225 G HA2 -0.322 3.439 3.960 -0.332 0.000 0.140 225 G HA3 -0.322 3.328 3.960 -0.517 0.000 0.140 225 G C -0.928 173.813 174.900 -0.265 0.000 1.020 225 G CA -0.737 44.118 45.100 -0.408 0.000 0.688 225 G HN -0.727 7.190 8.290 -0.389 0.140 0.500 226 L N -0.775 120.304 121.223 -0.239 0.000 2.453 226 L HA 0.133 4.369 4.340 -0.174 0.000 0.261 226 L C -0.418 176.424 176.870 -0.046 0.000 1.179 226 L CA -0.438 54.293 54.840 -0.181 0.000 0.813 226 L CB 1.083 42.978 42.059 -0.273 0.000 1.110 226 L HN -0.670 7.385 8.230 -0.292 0.000 0.466 227 G N -0.978 107.823 108.800 0.002 0.000 3.075 227 G HA2 0.224 4.280 3.960 0.161 0.000 0.156 227 G HA3 0.224 4.341 3.960 0.094 -0.100 0.156 227 G C -1.845 173.262 174.900 0.345 0.000 1.403 227 G CA -1.282 43.902 45.100 0.140 0.000 1.033 227 G HN 0.096 8.412 8.290 -0.044 -0.053 0.589 228 H N -0.111 119.082 119.070 0.206 0.000 2.637 228 H HA 0.309 5.101 4.556 0.190 -0.122 0.363 228 H C -1.027 174.424 175.328 0.206 0.000 1.131 228 H CA -1.699 54.469 56.048 0.200 0.000 1.183 228 H CB 3.788 33.651 29.762 0.168 0.000 1.637 228 H HN -0.208 8.317 8.280 0.409 0.000 0.531 229 S N 1.208 117.055 115.700 0.245 0.000 2.690 229 S HA 0.266 4.891 4.470 0.258 0.000 0.291 229 S C -1.418 173.389 174.600 0.346 0.000 1.138 229 S CA -0.626 57.732 58.200 0.263 0.000 1.013 229 S CB 2.287 65.627 63.200 0.232 0.000 1.053 229 S HN 0.314 8.598 8.310 0.157 0.120 0.539 230 S N 0.455 116.362 115.700 0.346 0.000 2.540 230 S HA 0.055 4.890 4.470 0.608 0.000 0.218 230 S C -0.518 174.317 174.600 0.391 0.000 0.977 230 S CA -0.529 57.944 58.200 0.454 0.000 0.918 230 S CB 0.303 63.659 63.200 0.261 0.000 0.806 230 S HN 0.243 8.712 8.310 0.265 0.000 0.496 231 D N 2.503 123.028 120.400 0.209 0.000 2.424 231 D HA 0.168 4.787 4.640 -0.035 0.000 0.244 231 D C -0.122 175.909 176.300 -0.447 0.000 1.134 231 D CA -0.978 52.996 54.000 -0.044 0.000 0.881 231 D CB 1.103 41.898 40.800 -0.008 0.000 1.191 231 D HN -0.780 7.762 8.370 0.262 -0.015 0.445 232 P HA -0.061 3.737 4.420 -1.037 0.000 0.239 232 P C -1.250 175.774 177.300 -0.459 0.000 1.184 232 P CA 0.717 63.454 63.100 -0.606 0.000 0.760 232 P CB 0.349 31.870 31.700 -0.298 0.000 0.884 233 K N -7.251 112.961 120.400 -0.314 0.000 2.609 233 K HA 0.130 4.340 4.320 -0.183 0.000 0.195 233 K C -1.489 175.056 176.600 -0.092 0.000 1.144 233 K CA -1.659 54.523 56.287 -0.175 0.000 1.084 233 K CB -0.359 32.073 32.500 -0.113 0.000 0.877 233 K HN -0.203 7.776 8.250 -0.280 0.102 0.540 234 A N 0.775 123.546 122.820 -0.081 0.000 2.328 234 A HA 0.122 4.575 4.320 0.021 -0.121 0.284 234 A C 0.782 178.435 177.584 0.116 0.000 1.160 234 A CA -1.130 50.933 52.037 0.042 0.000 0.818 234 A CB 1.595 20.659 19.000 0.108 0.000 1.087 234 A HN -0.569 7.354 8.150 -0.192 0.112 0.504 235 V N 6.302 126.298 119.914 0.137 0.000 2.392 235 V HA -0.370 3.863 4.120 0.188 0.000 0.249 235 V C 0.630 176.856 176.094 0.219 0.000 1.059 235 V CA 3.358 65.785 62.300 0.213 0.000 1.051 235 V CB 0.167 32.164 31.823 0.289 0.000 0.658 235 V HN 0.305 8.826 8.190 0.090 -0.277 0.455 236 M N -5.791 113.948 119.600 0.232 0.000 2.358 236 M HA -0.216 4.408 4.480 0.239 0.000 0.264 236 M C 0.862 177.094 176.300 -0.114 0.000 1.064 236 M CA -0.567 54.829 55.300 0.161 0.000 1.093 236 M CB -1.117 31.595 32.600 0.187 0.000 1.401 236 M HN -0.499 8.204 8.290 0.239 -0.269 0.440 237 F N 3.028 122.873 119.950 -0.174 0.000 2.629 237 F HA -0.160 4.344 4.527 -0.257 -0.132 0.369 237 F C -0.883 174.709 175.800 -0.346 0.000 1.125 237 F CA -0.430 57.426 58.000 -0.239 0.000 1.330 237 F CB 0.698 39.638 39.000 -0.100 0.000 1.071 237 F HN -0.563 7.705 8.300 0.241 0.178 0.595 238 P HA -0.078 4.252 4.420 -0.150 0.000 0.239 238 P C -1.503 175.786 177.300 -0.019 0.000 1.184 238 P CA 0.495 63.446 63.100 -0.249 0.000 0.760 238 P CB 0.186 31.777 31.700 -0.182 0.000 0.884 239 T N 0.709 115.350 114.554 0.145 0.000 2.875 239 T HA 0.081 4.538 4.350 0.178 0.000 0.284 239 T C -1.364 173.443 174.700 0.179 0.000 0.995 239 T CA 0.853 63.093 62.100 0.235 0.000 1.060 239 T CB 1.065 70.163 68.868 0.384 0.000 0.967 239 T HN -0.546 7.754 8.240 0.263 0.098 0.476 240 Y N 5.504 125.825 120.300 0.034 0.000 2.429 240 Y HA 0.118 4.652 4.550 -0.027 0.000 0.342 240 Y C -1.084 174.819 175.900 0.005 0.000 1.004 240 Y CA -0.011 58.091 58.100 0.003 0.000 1.075 240 Y CB 2.111 40.585 38.460 0.024 0.000 1.214 240 Y HN 0.186 8.612 8.280 0.242 0.000 0.455 241 K N 5.943 126.013 120.400 -0.550 0.000 2.557 241 K HA 0.093 4.363 4.320 -0.083 0.000 0.257 241 K C -2.286 174.036 176.600 -0.464 0.000 0.933 241 K CA -0.396 55.705 56.287 -0.309 0.000 0.820 241 K CB 1.762 34.163 32.500 -0.166 0.000 1.330 241 K HN 0.066 7.692 8.250 -1.040 0.000 0.432 242 Y N 3.858 123.976 120.300 -0.303 0.000 2.480 242 Y HA -0.059 4.280 4.550 -0.351 0.000 0.338 242 Y C -1.898 173.859 175.900 -0.240 0.000 1.220 242 Y CA 1.414 59.362 58.100 -0.252 0.000 1.430 242 Y CB 0.569 38.984 38.460 -0.076 0.000 1.311 242 Y HN 0.148 8.470 8.280 0.071 0.000 0.575 243 V N 1.502 120.813 119.914 -1.004 0.000 2.882 243 V HA 0.009 3.847 4.120 -0.470 0.000 0.295 243 V C -1.865 173.837 176.094 -0.654 0.000 1.273 243 V CA -1.735 60.163 62.300 -0.670 0.000 0.949 243 V CB 3.340 34.915 31.823 -0.414 0.000 1.071 243 V HN -0.573 6.790 8.190 -1.379 0.000 0.432 244 D N 3.254 123.431 120.400 -0.372 0.000 2.533 244 D HA -0.144 4.385 4.640 -0.185 0.000 0.236 244 D C 1.133 177.450 176.300 0.028 0.000 1.137 244 D CA 0.753 54.663 54.000 -0.150 0.000 0.867 244 D CB 1.480 42.257 40.800 -0.038 0.000 1.170 244 D HN -0.022 8.181 8.370 -0.278 0.000 0.474 245 I N 4.997 125.663 120.570 0.159 0.000 2.315 245 I HA -0.398 4.185 4.170 0.688 0.000 0.251 245 I C -0.355 175.884 176.117 0.204 0.000 1.125 245 I CA 2.099 63.619 61.300 0.367 0.000 1.392 245 I CB 0.367 38.495 38.000 0.212 0.000 1.065 245 I HN 0.455 8.733 8.210 0.113 0.000 0.424 246 N N -2.848 115.913 118.700 0.102 0.000 2.381 246 N HA -0.151 4.618 4.740 0.050 0.000 0.182 246 N C 1.252 176.791 175.510 0.049 0.000 1.025 246 N CA 1.946 55.031 53.050 0.058 0.000 0.888 246 N CB 0.507 39.015 38.487 0.035 0.000 0.965 246 N HN -0.617 8.030 8.380 0.082 -0.218 0.438 247 T N -4.371 110.222 114.554 0.064 0.000 2.990 247 T HA -0.010 4.353 4.350 0.022 0.000 0.249 247 T C -0.012 174.743 174.700 0.093 0.000 1.039 247 T CA 0.086 62.213 62.100 0.046 0.000 1.036 247 T CB 1.466 70.344 68.868 0.017 0.000 0.994 247 T HN -0.144 7.961 8.240 0.078 0.182 0.489 248 F N 5.329 125.244 119.950 -0.058 0.000 2.541 248 F HA -0.202 4.246 4.527 -0.131 0.000 0.378 248 F C -1.374 174.377 175.800 -0.082 0.000 1.068 248 F CA 1.024 58.969 58.000 -0.091 0.000 1.199 248 F CB 0.044 38.991 39.000 -0.089 0.000 1.091 248 F HN -0.160 8.086 8.300 0.245 0.201 0.555 249 R N 5.335 125.583 120.500 -0.420 0.000 2.604 249 R HA 0.221 4.184 4.340 -0.629 0.000 0.270 249 R C -1.512 174.473 176.300 -0.525 0.000 1.052 249 R CA -1.898 53.901 56.100 -0.500 0.000 0.902 249 R CB 3.010 33.166 30.300 -0.239 0.000 1.233 249 R HN -0.057 8.103 8.270 -0.184 0.000 0.455 250 L N 2.203 123.074 121.223 -0.586 0.000 2.584 250 L HA -0.072 3.980 4.340 -0.480 0.000 0.272 250 L C 0.100 176.823 176.870 -0.245 0.000 1.195 250 L CA 0.393 54.946 54.840 -0.478 0.000 0.920 250 L CB -0.356 41.333 42.059 -0.616 0.000 1.173 250 L HN 0.212 8.066 8.230 -0.626 0.000 0.489 251 S N 2.275 117.886 115.700 -0.147 0.000 2.580 251 S HA -0.104 4.315 4.470 -0.086 0.000 0.266 251 S C 1.062 175.634 174.600 -0.047 0.000 1.354 251 S CA -0.255 57.898 58.200 -0.077 0.000 1.008 251 S CB 1.867 65.042 63.200 -0.042 0.000 0.898 251 S HN -0.360 7.976 8.310 -0.134 -0.106 0.555 252 A N 4.491 127.294 122.820 -0.030 0.000 1.958 252 A HA -0.367 3.944 4.320 -0.016 0.000 0.221 252 A C 1.726 179.322 177.584 0.019 0.000 1.178 252 A CA 3.549 55.581 52.037 -0.009 0.000 0.642 252 A CB -0.235 18.762 19.000 -0.005 0.000 0.816 252 A HN 0.894 9.023 8.150 -0.035 0.000 0.453 253 D N -2.162 118.258 120.400 0.033 0.000 2.097 253 D HA -0.275 4.402 4.640 0.062 0.000 0.195 253 D C 1.866 178.221 176.300 0.093 0.000 0.989 253 D CA 3.642 57.682 54.000 0.066 0.000 0.827 253 D CB -0.411 40.442 40.800 0.087 0.000 0.966 253 D HN -0.088 8.279 8.370 0.021 0.015 0.456 254 D N 0.498 120.958 120.400 0.100 0.000 2.084 254 D HA -0.251 4.539 4.640 0.250 0.000 0.194 254 D C 2.289 178.704 176.300 0.193 0.000 0.990 254 D CA 3.896 58.006 54.000 0.185 0.000 0.826 254 D CB -0.022 40.854 40.800 0.127 0.000 0.971 254 D HN -0.824 7.502 8.370 0.062 0.081 0.453 255 I N -0.655 119.962 120.570 0.078 0.000 2.361 255 I HA -0.564 3.682 4.170 0.127 0.000 0.251 255 I C 1.865 178.041 176.117 0.098 0.000 1.133 255 I CA 4.224 65.571 61.300 0.079 0.000 1.413 255 I CB -0.280 37.723 38.000 0.004 0.000 1.073 255 I HN -0.063 8.156 8.210 0.015 0.000 0.424 256 R N -0.977 119.568 120.500 0.074 0.000 2.075 256 R HA -0.236 4.136 4.340 0.053 0.000 0.232 256 R C 2.709 179.047 176.300 0.063 0.000 1.126 256 R CA 2.702 58.838 56.100 0.059 0.000 0.963 256 R CB -0.449 29.878 30.300 0.044 0.000 0.858 256 R HN 0.122 8.234 8.270 0.063 0.196 0.435 257 G N -0.958 107.889 108.800 0.078 0.000 2.404 257 G HA2 -0.186 3.776 3.960 0.002 0.000 0.213 257 G HA3 -0.186 3.975 3.960 0.046 -0.173 0.213 257 G C 1.044 175.987 174.900 0.072 0.000 1.189 257 G CA 1.238 46.366 45.100 0.047 0.000 0.796 257 G HN -0.053 8.216 8.290 0.099 0.081 0.532 258 I N 1.557 122.233 120.570 0.177 0.000 2.248 258 I HA -0.471 3.820 4.170 0.202 0.000 0.248 258 I C 1.529 177.816 176.117 0.282 0.000 1.107 258 I CA 2.415 63.877 61.300 0.270 0.000 1.373 258 I CB 0.311 38.601 38.000 0.483 0.000 1.055 258 I HN 0.271 8.616 8.210 0.224 0.000 0.418 259 Q N -3.267 116.652 119.800 0.198 0.000 2.398 259 Q HA -0.138 4.400 4.340 0.238 -0.055 0.204 259 Q C 2.360 178.415 176.000 0.092 0.000 0.932 259 Q CA 1.849 57.752 55.803 0.168 0.000 0.916 259 Q CB -0.132 28.681 28.738 0.125 0.000 1.024 259 Q HN -0.373 7.980 8.270 0.171 0.019 0.504 260 S N 0.689 116.415 115.700 0.043 0.000 2.507 260 S HA -0.191 4.281 4.470 0.004 0.000 0.235 260 S C 0.297 174.861 174.600 -0.061 0.000 0.988 260 S CA 2.753 60.947 58.200 -0.010 0.000 0.944 260 S CB -0.183 62.997 63.200 -0.032 0.000 0.762 260 S HN -0.210 7.945 8.310 0.056 0.188 0.526 261 L N -3.146 118.013 121.223 -0.107 0.000 2.840 261 L HA 0.116 4.343 4.340 -0.188 0.000 0.249 261 L C 0.158 176.841 176.870 -0.311 0.000 1.119 261 L CA 1.211 55.894 54.840 -0.262 0.000 0.930 261 L CB 1.616 43.412 42.059 -0.438 0.000 1.295 261 L HN -0.744 7.394 8.230 -0.053 0.061 0.534 262 Y N -2.978 117.355 120.300 0.055 0.000 2.581 262 Y HA 0.118 4.730 4.550 0.104 0.000 0.271 262 Y C 1.011 176.964 175.900 0.088 0.000 1.100 262 Y CA 0.654 58.810 58.100 0.094 0.000 1.281 262 Y CB 0.968 39.507 38.460 0.132 0.000 1.237 262 Y HN -0.754 7.468 8.280 0.076 0.104 0.514 263 G N 0.000 108.927 108.800 0.212 0.000 5.446 263 G HA2 0.000 nan 3.960 nan 0.000 0.244 263 G HA3 0.000 4.077 3.960 0.114 -0.049 0.244 263 G CA 0.000 45.183 45.100 0.138 0.000 0.502 263 G HN 0.000 8.254 8.290 0.198 0.155 0.925