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 2eqy_1_A DATA FIRST_RESID 87 DATA SEQUENCE GSSGSSGEAQ TRVKLNFLDQ IAKYWELQGS TLKIPHVERK ILDLFQLNKL DATA SEQUENCE VAEEGGFAVV CKDRKWTKIA TKMGFAPGKA VGSHIRGHYE RILNPYNLFL DATA SEQUENCE SGDSLRCLQK PNLTSDTKDK EY 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 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 87 G C 0.000 174.901 174.900 0.002 0.000 0.946 87 G CA 0.000 45.101 45.100 0.002 0.000 0.502 88 S N 3.243 118.944 115.700 0.002 0.000 2.411 88 S HA 0.176 4.648 4.470 0.002 0.000 0.304 88 S C -1.025 173.576 174.600 0.002 0.000 1.098 88 S CA 0.050 58.251 58.200 0.002 0.000 1.068 88 S CB -0.126 63.075 63.200 0.002 0.000 1.032 88 S HN -0.012 8.300 8.310 0.002 0.000 0.511 89 S N 4.078 119.779 115.700 0.002 0.000 2.566 89 S HA 0.166 4.637 4.470 0.003 0.000 0.324 89 S C -0.735 173.866 174.600 0.002 0.000 1.081 89 S CA 0.153 58.355 58.200 0.002 0.000 1.105 89 S CB 0.308 63.509 63.200 0.002 0.000 0.981 89 S HN 0.293 8.604 8.310 0.002 0.000 0.464 90 G N 5.618 114.420 108.800 0.003 0.000 4.003 90 G HA2 -0.060 3.902 3.960 0.003 0.000 0.234 90 G HA3 -0.060 3.902 3.960 0.003 0.000 0.234 90 G C -1.469 173.433 174.900 0.004 0.000 3.841 90 G CA 0.623 45.725 45.100 0.003 0.000 0.584 90 G HN 0.396 8.688 8.290 0.003 0.000 0.240 91 S N -0.254 115.448 115.700 0.004 0.000 2.681 91 S HA 0.454 4.926 4.470 0.005 0.000 0.299 91 S C -0.574 174.029 174.600 0.006 0.000 1.113 91 S CA -0.502 57.701 58.200 0.005 0.000 1.013 91 S CB 1.771 64.974 63.200 0.005 0.000 1.076 91 S HN -0.075 8.238 8.310 0.004 0.000 0.534 92 S N -0.563 115.141 115.700 0.006 0.000 2.578 92 S HA 0.558 5.033 4.470 0.008 0.000 0.285 92 S C -1.776 172.829 174.600 0.008 0.000 1.126 92 S CA -0.102 58.102 58.200 0.007 0.000 0.878 92 S CB 0.983 64.187 63.200 0.007 0.000 1.091 92 S HN 0.582 8.895 8.310 0.006 0.000 0.450 93 G N 5.003 113.809 108.800 0.010 0.000 4.154 93 G HA2 -0.090 3.876 3.960 0.011 0.000 0.228 93 G HA3 -0.090 3.876 3.960 0.010 0.000 0.228 93 G C -1.430 173.479 174.900 0.014 0.000 2.157 93 G CA 0.150 45.256 45.100 0.011 0.000 1.088 93 G HN 0.152 8.448 8.290 0.011 0.000 0.506 94 E N 0.974 121.184 120.200 0.016 0.000 2.438 94 E HA -0.091 4.272 4.350 0.020 0.000 0.261 94 E C -0.131 176.483 176.600 0.023 0.000 1.103 94 E CA -0.292 56.120 56.400 0.021 0.000 0.959 94 E CB 0.763 30.479 29.700 0.025 0.000 0.958 94 E HN 0.078 8.448 8.360 0.015 0.000 0.447 95 A N 3.230 126.066 122.820 0.026 0.000 2.483 95 A HA 0.004 4.335 4.320 0.018 0.000 0.238 95 A C -0.857 176.747 177.584 0.033 0.000 1.070 95 A CA 0.806 52.857 52.037 0.024 0.000 0.770 95 A CB 0.470 19.481 19.000 0.020 0.000 1.008 95 A HN 0.453 8.620 8.150 0.028 0.000 0.497 96 Q N 2.792 122.608 119.800 0.027 0.000 2.589 96 Q HA -0.071 4.299 4.340 0.049 0.000 0.216 96 Q C 1.024 177.044 176.000 0.033 0.000 0.774 96 Q CA 1.379 57.203 55.803 0.035 0.000 0.909 96 Q CB 0.953 29.707 28.738 0.027 0.000 1.283 96 Q HN 0.326 8.608 8.270 0.020 0.000 0.597 97 T N 2.624 117.190 114.554 0.019 0.000 2.937 97 T HA -0.170 4.193 4.350 0.021 0.000 0.260 97 T C 1.588 176.285 174.700 -0.004 0.000 1.051 97 T CA 4.247 66.355 62.100 0.013 0.000 1.141 97 T CB -0.179 68.695 68.868 0.011 0.000 0.879 97 T HN 0.187 8.436 8.240 0.016 0.000 0.459 98 R N 1.249 121.744 120.500 -0.009 0.000 2.057 98 R HA -0.080 4.242 4.340 -0.029 0.000 0.229 98 R C 1.969 178.232 176.300 -0.061 0.000 1.136 98 R CA 2.747 58.831 56.100 -0.027 0.000 0.952 98 R CB -1.145 29.145 30.300 -0.016 0.000 0.848 98 R HN 0.117 8.387 8.270 -0.000 0.000 0.430 99 V N -1.631 118.256 119.914 -0.045 0.000 2.363 99 V HA -0.413 3.655 4.120 -0.088 0.000 0.254 99 V C 0.987 176.902 176.094 -0.297 0.000 1.074 99 V CA 3.757 66.007 62.300 -0.083 0.000 1.069 99 V CB -0.419 31.429 31.823 0.042 0.000 0.659 99 V HN 0.169 8.352 8.190 -0.011 0.000 0.455 100 K N -2.179 118.114 120.400 -0.178 0.000 2.067 100 K HA -0.203 3.791 4.320 -0.545 0.000 0.203 100 K C 2.451 178.933 176.600 -0.196 0.000 1.048 100 K CA 2.878 59.031 56.287 -0.223 0.000 0.954 100 K CB -0.098 32.424 32.500 0.036 0.000 0.737 100 K HN -0.799 7.393 8.250 -0.061 0.021 0.444 101 L N -0.607 120.555 121.223 -0.101 0.000 2.079 101 L HA -0.528 3.791 4.340 -0.035 0.000 0.210 101 L C 1.810 178.623 176.870 -0.095 0.000 1.081 101 L CA 3.008 57.809 54.840 -0.066 0.000 0.752 101 L CB -0.591 41.443 42.059 -0.042 0.000 0.896 101 L HN -0.360 7.762 8.230 -0.075 0.063 0.433 102 N N -0.288 118.330 118.700 -0.137 0.000 2.023 102 N HA -0.433 4.260 4.740 -0.078 0.000 0.200 102 N C 1.594 177.041 175.510 -0.105 0.000 1.048 102 N CA 3.428 56.406 53.050 -0.119 0.000 0.872 102 N CB -0.469 37.936 38.487 -0.137 0.000 1.070 102 N HN 0.169 8.444 8.380 -0.155 0.011 0.441 103 F N 0.177 119.922 119.950 -0.342 0.000 2.015 103 F HA -0.441 4.032 4.527 -0.089 0.000 0.297 103 F C 1.867 177.596 175.800 -0.118 0.000 1.141 103 F CA 3.274 61.150 58.000 -0.206 0.000 1.192 103 F CB 0.000 38.846 39.000 -0.258 0.000 0.957 103 F HN -0.730 7.374 8.300 -0.327 0.000 0.491 104 L N -2.195 118.954 121.223 -0.125 0.000 2.030 104 L HA -0.699 3.450 4.340 -0.319 0.000 0.222 104 L C 1.996 178.718 176.870 -0.248 0.000 1.082 104 L CA 3.106 57.828 54.840 -0.197 0.000 0.785 104 L CB -0.927 41.133 42.059 0.001 0.000 0.895 104 L HN -0.724 7.617 8.230 0.185 0.000 0.439 105 D N -2.544 117.763 120.400 -0.155 0.000 2.126 105 D HA -0.440 4.154 4.640 -0.077 0.000 0.190 105 D C 2.347 178.564 176.300 -0.137 0.000 1.001 105 D CA 3.574 57.508 54.000 -0.109 0.000 0.841 105 D CB 0.054 40.812 40.800 -0.070 0.000 0.949 105 D HN 0.074 8.375 8.370 -0.119 -0.003 0.446 106 Q N -1.328 118.364 119.800 -0.180 0.000 2.002 106 Q HA -0.355 3.958 4.340 -0.045 0.000 0.204 106 Q C 2.824 178.689 176.000 -0.225 0.000 0.988 106 Q CA 3.075 58.798 55.803 -0.134 0.000 0.843 106 Q CB -0.090 28.605 28.738 -0.072 0.000 0.908 106 Q HN -0.506 7.583 8.270 -0.188 0.068 0.420 107 I N -1.415 118.779 120.570 -0.626 0.000 2.423 107 I HA -0.436 3.053 4.170 -1.134 0.000 0.254 107 I C 1.128 177.041 176.117 -0.339 0.000 1.151 107 I CA 2.512 63.274 61.300 -0.895 0.000 1.421 107 I CB -0.184 37.028 38.000 -1.313 0.000 1.079 107 I HN -0.298 7.414 8.210 -0.830 0.000 0.431 108 A N -0.122 122.592 122.820 -0.178 0.000 1.897 108 A HA -0.270 4.144 4.320 0.157 0.000 0.215 108 A C 1.579 179.194 177.584 0.052 0.000 1.181 108 A CA 3.144 55.191 52.037 0.017 0.000 0.620 108 A CB -0.809 18.186 19.000 -0.007 0.000 0.821 108 A HN 0.373 8.221 8.150 -0.249 0.153 0.443 109 K N -0.583 119.821 120.400 0.007 0.000 2.152 109 K HA -0.331 4.004 4.320 0.025 0.000 0.206 109 K C 2.258 178.881 176.600 0.038 0.000 1.048 109 K CA 2.615 58.919 56.287 0.028 0.000 0.933 109 K CB -0.505 32.011 32.500 0.027 0.000 0.721 109 K HN -0.152 7.990 8.250 -0.035 0.087 0.447 110 Y N -1.432 118.783 120.300 -0.141 0.000 2.293 110 Y HA -0.329 4.103 4.550 -0.196 0.000 0.291 110 Y C 1.802 177.532 175.900 -0.284 0.000 1.137 110 Y CA 3.203 61.148 58.100 -0.258 0.000 1.202 110 Y CB 0.101 38.354 38.460 -0.345 0.000 0.990 110 Y HN -0.789 7.522 8.280 0.084 0.020 0.537 111 W N -3.009 118.305 121.300 0.023 0.000 2.539 111 W HA -0.286 4.329 4.660 -0.074 0.000 0.299 111 W C 1.385 177.863 176.519 -0.068 0.000 1.165 111 W CA 1.255 58.575 57.345 -0.041 0.000 1.400 111 W CB 0.832 30.282 29.460 -0.017 0.000 1.123 111 W HN -0.450 7.637 8.180 0.079 0.141 0.533 112 E N 0.062 120.382 120.200 0.199 0.000 2.253 112 E HA -0.408 3.995 4.350 0.088 0.000 0.202 112 E C 1.944 178.567 176.600 0.038 0.000 1.014 112 E CA 2.547 59.001 56.400 0.089 0.000 0.823 112 E CB -1.215 28.517 29.700 0.053 0.000 0.736 112 E HN 0.378 8.869 8.360 0.218 0.000 0.478 113 L N -1.898 119.325 121.223 0.000 0.000 2.027 113 L HA -0.269 4.046 4.340 -0.043 0.000 0.206 113 L C 2.235 179.080 176.870 -0.041 0.000 1.074 113 L CA 2.315 57.121 54.840 -0.056 0.000 0.745 113 L CB -0.209 41.760 42.059 -0.149 0.000 0.898 113 L HN -0.647 7.530 8.230 -0.002 0.052 0.433 114 Q N -0.826 118.966 119.800 -0.013 0.000 2.119 114 Q HA -0.109 4.216 4.340 -0.024 0.000 0.201 114 Q C 1.195 177.215 176.000 0.033 0.000 0.972 114 Q CA 0.912 56.727 55.803 0.020 0.000 0.847 114 Q CB 0.643 29.449 28.738 0.114 0.000 0.903 114 Q HN -0.144 8.043 8.270 -0.002 0.083 0.433 115 G N -0.977 107.854 108.800 0.052 0.000 2.189 115 G HA2 -0.249 3.722 3.960 0.018 0.000 0.113 115 G HA3 -0.249 3.716 3.960 0.008 0.000 0.113 115 G C -1.470 173.435 174.900 0.008 0.000 1.038 115 G CA -0.554 44.559 45.100 0.022 0.000 0.704 115 G HN -0.097 8.246 8.290 0.088 0.000 0.490 116 S N -0.163 115.551 115.700 0.023 0.000 2.536 116 S HA 0.230 4.648 4.470 -0.087 0.000 0.298 116 S C -0.505 174.051 174.600 -0.073 0.000 1.083 116 S CA -1.338 56.816 58.200 -0.076 0.000 0.995 116 S CB 2.002 65.066 63.200 -0.226 0.000 1.058 116 S HN -0.674 7.694 8.310 0.096 0.000 0.488 117 T N 6.213 120.699 114.554 -0.113 0.000 2.780 117 T HA 0.090 4.418 4.350 -0.037 0.000 0.294 117 T C -0.555 174.064 174.700 -0.135 0.000 0.949 117 T CA 0.085 62.135 62.100 -0.083 0.000 1.074 117 T CB 0.596 69.427 68.868 -0.063 0.000 0.910 117 T HN 0.155 8.318 8.240 -0.128 0.000 0.501 118 L N 7.107 128.286 121.223 -0.074 0.000 2.281 118 L HA 0.091 4.327 4.340 -0.173 0.000 0.285 118 L C -0.731 176.108 176.870 -0.050 0.000 1.074 118 L CA 0.257 55.054 54.840 -0.072 0.000 0.817 118 L CB 0.158 42.243 42.059 0.044 0.000 1.168 118 L HN 0.343 8.561 8.230 -0.020 0.000 0.434 119 K N 5.356 125.716 120.400 -0.067 0.000 2.565 119 K HA 0.231 4.531 4.320 -0.034 0.000 0.249 119 K C -1.336 175.235 176.600 -0.048 0.000 0.958 119 K CA -0.412 55.847 56.287 -0.047 0.000 0.806 119 K CB 1.581 34.055 32.500 -0.044 0.000 1.194 119 K HN 0.136 8.325 8.250 -0.101 0.000 0.434 120 I N 5.359 125.895 120.570 -0.057 0.000 2.474 120 I HA 0.251 4.396 4.170 -0.042 0.000 0.287 120 I C -1.113 174.908 176.117 -0.159 0.000 1.048 120 I CA -3.909 57.342 61.300 -0.082 0.000 1.383 120 I CB -1.230 36.722 38.000 -0.080 0.000 1.412 120 I HN 0.111 8.289 8.210 -0.053 0.000 0.531 121 P HA 0.165 4.564 4.420 -0.035 0.000 0.275 121 P C -1.800 175.353 177.300 -0.244 0.000 1.270 121 P CA -0.562 62.481 63.100 -0.095 0.000 0.791 121 P CB 0.907 32.635 31.700 0.047 0.000 1.089 122 H N -2.923 116.135 119.070 -0.021 0.000 2.685 122 H HA 0.179 4.739 4.556 0.006 0.000 0.307 122 H C -0.364 174.931 175.328 -0.055 0.000 1.017 122 H CA -0.434 55.605 56.048 -0.015 0.000 1.237 122 H CB 0.625 30.386 29.762 -0.002 0.000 1.409 122 H HN 0.064 8.414 8.280 0.118 0.000 0.488 123 V N 5.790 125.701 119.914 -0.005 0.000 2.368 123 V HA -0.063 3.927 4.120 -0.216 0.000 0.266 123 V C -0.407 175.614 176.094 -0.121 0.000 1.045 123 V CA 0.184 62.348 62.300 -0.226 0.000 0.899 123 V CB 0.165 31.582 31.823 -0.677 0.000 1.006 123 V HN 0.109 8.315 8.190 0.027 0.000 0.470 124 E N 3.621 123.779 120.200 -0.070 0.000 2.320 124 E HA -0.311 4.058 4.350 0.032 0.000 0.234 124 E C -0.486 176.189 176.600 0.125 0.000 1.183 124 E CA 0.800 57.226 56.400 0.044 0.000 0.713 124 E CB -2.497 27.259 29.700 0.094 0.000 1.226 124 E HN 0.395 8.705 8.360 -0.083 0.000 0.382 125 R N -5.149 115.416 120.500 0.108 0.000 3.651 125 R HA -0.456 3.930 4.340 0.076 0.000 0.292 125 R C -1.693 174.718 176.300 0.184 0.000 1.161 125 R CA 1.435 57.602 56.100 0.111 0.000 0.787 125 R CB -0.520 29.820 30.300 0.067 0.000 1.249 125 R HN 0.282 8.602 8.270 0.084 0.000 0.476 126 K N -3.214 117.342 120.400 0.260 0.000 2.581 126 K HA 0.144 4.600 4.320 0.228 0.000 0.249 126 K C -1.331 175.418 176.600 0.248 0.000 0.966 126 K CA -1.858 54.594 56.287 0.275 0.000 0.811 126 K CB 2.863 35.552 32.500 0.314 0.000 1.223 126 K HN -0.409 7.860 8.250 0.246 0.129 0.438 127 I N 3.359 124.010 120.570 0.136 0.000 2.826 127 I HA -0.174 4.038 4.170 -0.218 -0.172 0.295 127 I C 0.391 176.536 176.117 0.046 0.000 1.213 127 I CA -0.206 61.071 61.300 -0.039 0.000 1.436 127 I CB -0.425 37.530 38.000 -0.075 0.000 1.348 127 I HN 0.354 8.661 8.210 0.161 0.000 0.570 128 L N 8.462 129.681 121.223 -0.007 0.000 2.282 128 L HA 0.179 4.633 4.340 0.190 0.000 0.287 128 L C -1.738 175.134 176.870 0.004 0.000 1.075 128 L CA -1.057 53.809 54.840 0.043 0.000 0.839 128 L CB 1.037 43.011 42.059 -0.141 0.000 1.219 128 L HN -0.144 8.015 8.230 -0.118 0.000 0.434 129 D N 7.982 128.406 120.400 0.040 0.000 2.398 129 D HA -0.005 4.685 4.640 0.083 0.000 0.250 129 D C 0.808 177.152 176.300 0.073 0.000 1.287 129 D CA 0.291 54.333 54.000 0.070 0.000 0.992 129 D CB 0.139 40.987 40.800 0.079 0.000 1.071 129 D HN 0.168 8.564 8.370 0.042 0.000 0.514 130 L N 4.235 125.519 121.223 0.102 0.000 1.991 130 L HA -0.478 3.911 4.340 0.082 0.000 0.221 130 L C 1.254 178.089 176.870 -0.057 0.000 1.079 130 L CA 3.246 58.146 54.840 0.101 0.000 0.778 130 L CB -0.426 41.787 42.059 0.257 0.000 0.893 130 L HN -0.373 7.924 8.230 0.112 0.000 0.437 131 F N -1.825 117.924 119.950 -0.336 0.000 2.037 131 F HA -0.611 2.983 4.527 -1.555 0.000 0.296 131 F C 1.602 177.199 175.800 -0.337 0.000 1.132 131 F CA 2.923 60.491 58.000 -0.720 0.000 1.211 131 F CB -0.506 38.272 39.000 -0.370 0.000 0.951 131 F HN -0.533 7.883 8.300 0.194 0.000 0.503 132 Q N -1.821 117.758 119.800 -0.369 0.000 2.014 132 Q HA -0.484 3.448 4.340 -0.680 0.000 0.207 132 Q C 2.166 178.014 176.000 -0.253 0.000 0.993 132 Q CA 3.059 58.626 55.803 -0.393 0.000 0.850 132 Q CB 0.030 28.693 28.738 -0.126 0.000 0.916 132 Q HN -0.750 7.799 8.270 0.033 -0.259 0.417 133 L N -0.075 121.086 121.223 -0.105 0.000 2.012 133 L HA -0.573 3.786 4.340 0.033 0.000 0.236 133 L C 1.524 178.399 176.870 0.007 0.000 1.099 133 L CA 3.698 58.541 54.840 0.005 0.000 0.821 133 L CB -0.556 41.550 42.059 0.079 0.000 0.918 133 L HN 0.196 8.385 8.230 -0.068 0.000 0.445 134 N N -2.480 116.210 118.700 -0.017 0.000 2.061 134 N HA -0.471 4.346 4.740 0.128 0.000 0.193 134 N C 2.004 177.460 175.510 -0.090 0.000 1.030 134 N CA 2.979 56.033 53.050 0.006 0.000 0.856 134 N CB -0.385 38.097 38.487 -0.007 0.000 1.023 134 N HN -0.352 8.006 8.380 -0.037 0.000 0.424 135 K N 0.167 120.413 120.400 -0.257 0.000 2.015 135 K HA -0.399 3.773 4.320 -0.246 0.000 0.216 135 K C 2.269 178.767 176.600 -0.170 0.000 1.052 135 K CA 3.436 59.547 56.287 -0.293 0.000 0.937 135 K CB -0.103 32.070 32.500 -0.544 0.000 0.719 135 K HN -0.459 7.506 8.250 -0.369 0.063 0.446 136 L N -2.304 118.833 121.223 -0.144 0.000 2.013 136 L HA -0.458 3.824 4.340 -0.097 0.000 0.212 136 L C 2.230 179.060 176.870 -0.067 0.000 1.073 136 L CA 2.853 57.641 54.840 -0.088 0.000 0.753 136 L CB -0.541 41.484 42.059 -0.055 0.000 0.890 136 L HN 0.249 8.374 8.230 -0.174 0.000 0.432 137 V N -0.361 119.533 119.914 -0.034 0.000 2.231 137 V HA -0.604 3.441 4.120 -0.124 0.000 0.250 137 V C 2.156 178.192 176.094 -0.096 0.000 1.058 137 V CA 4.370 66.629 62.300 -0.067 0.000 1.022 137 V CB -0.877 30.961 31.823 0.026 0.000 0.640 137 V HN -0.424 7.763 8.190 -0.001 0.002 0.445 138 A N -1.976 120.805 122.820 -0.064 0.000 1.940 138 A HA -0.375 3.912 4.320 -0.055 0.000 0.219 138 A C 1.619 179.161 177.584 -0.070 0.000 1.176 138 A CA 3.111 55.112 52.037 -0.060 0.000 0.631 138 A CB -0.614 18.357 19.000 -0.049 0.000 0.814 138 A HN -0.393 7.726 8.150 -0.052 0.000 0.446 139 E N -3.104 117.051 120.200 -0.076 0.000 2.110 139 E HA -0.255 4.059 4.350 -0.060 0.000 0.193 139 E C 2.640 179.197 176.600 -0.073 0.000 0.988 139 E CA 1.998 58.356 56.400 -0.069 0.000 0.804 139 E CB -0.157 29.501 29.700 -0.070 0.000 0.745 139 E HN -0.542 7.671 8.360 -0.082 0.098 0.458 140 E N -3.163 116.983 120.200 -0.090 0.000 2.347 140 E HA -0.088 4.212 4.350 -0.084 0.000 0.196 140 E C 1.067 177.599 176.600 -0.114 0.000 1.008 140 E CA 1.231 57.570 56.400 -0.102 0.000 0.852 140 E CB 1.011 30.634 29.700 -0.127 0.000 0.783 140 E HN -0.064 8.134 8.360 -0.094 0.105 0.505 141 G N -2.343 106.389 108.800 -0.113 0.000 4.373 141 G HA2 -0.012 3.898 3.960 -0.083 0.000 0.195 141 G HA3 -0.012 3.872 3.960 -0.126 0.000 0.195 141 G C -1.250 173.590 174.900 -0.099 0.000 1.377 141 G CA -0.187 44.849 45.100 -0.107 0.000 0.858 141 G HN -0.192 7.866 8.290 -0.106 0.168 0.307 142 G N -1.189 107.531 108.800 -0.134 0.000 2.361 142 G HA2 -0.024 3.906 3.960 -0.050 0.000 0.305 142 G HA3 -0.024 3.908 3.960 -0.047 0.000 0.305 142 G C -1.620 173.212 174.900 -0.112 0.000 1.367 142 G CA -0.273 44.779 45.100 -0.081 0.000 0.951 142 G HN -0.908 7.266 8.290 -0.193 0.000 0.615 143 F N 0.743 120.599 119.950 -0.158 0.000 2.102 143 F HA -0.323 4.084 4.527 -0.199 0.000 0.298 143 F C 0.669 176.399 175.800 -0.117 0.000 1.105 143 F CA 3.824 61.744 58.000 -0.135 0.000 1.239 143 F CB 0.391 39.347 39.000 -0.073 0.000 0.991 143 F HN 0.444 8.840 8.300 0.161 0.000 0.474 144 A N -1.774 121.056 122.820 0.016 0.000 1.828 144 A HA -0.324 3.961 4.320 -0.059 0.000 0.215 144 A C 1.665 179.160 177.584 -0.150 0.000 1.203 144 A CA 3.014 55.019 52.037 -0.053 0.000 0.614 144 A CB -1.035 17.975 19.000 0.017 0.000 0.844 144 A HN -0.060 8.162 8.150 0.120 0.000 0.445 145 V N -0.803 119.033 119.914 -0.131 0.000 2.250 145 V HA -0.507 3.543 4.120 -0.118 0.000 0.250 145 V C 1.463 177.416 176.094 -0.235 0.000 1.060 145 V CA 3.350 65.560 62.300 -0.150 0.000 1.030 145 V CB 0.268 32.016 31.823 -0.126 0.000 0.643 145 V HN -0.439 7.696 8.190 -0.091 0.000 0.445 146 V N -0.137 119.569 119.914 -0.346 0.000 2.282 146 V HA -0.604 3.256 4.120 -0.433 0.000 0.249 146 V C 2.103 177.866 176.094 -0.551 0.000 1.057 146 V CA 5.261 67.237 62.300 -0.540 0.000 1.032 146 V CB -0.258 31.031 31.823 -0.891 0.000 0.645 146 V HN 0.016 7.914 8.190 -0.316 0.102 0.447 147 C N -1.181 117.805 119.300 -0.523 0.000 2.413 147 C HA -0.388 3.923 4.460 -0.248 0.000 0.276 147 C C 2.527 177.408 174.990 -0.182 0.000 1.236 147 C CA 4.442 63.264 59.018 -0.326 0.000 1.735 147 C CB -0.977 26.545 27.740 -0.364 0.000 2.031 147 C HN -0.090 7.809 8.230 -0.552 0.000 0.474 148 K N 0.377 120.676 120.400 -0.168 0.000 2.032 148 K HA -0.321 3.953 4.320 -0.077 0.000 0.209 148 K C 1.194 177.737 176.600 -0.096 0.000 1.048 148 K CA 2.706 58.931 56.287 -0.104 0.000 0.927 148 K CB -0.397 32.048 32.500 -0.091 0.000 0.712 148 K HN -0.059 8.000 8.250 -0.199 0.071 0.441 149 D N -3.476 116.847 120.400 -0.127 0.000 2.358 149 D HA 0.164 4.760 4.640 -0.074 0.000 0.224 149 D C -1.203 175.031 176.300 -0.111 0.000 1.123 149 D CA -0.599 53.338 54.000 -0.105 0.000 0.833 149 D CB 0.327 41.063 40.800 -0.107 0.000 0.946 149 D HN -0.373 7.898 8.370 -0.165 0.000 0.505 150 R N -2.210 118.217 120.500 -0.122 0.000 3.184 150 R HA -0.493 3.823 4.340 -0.067 -0.016 0.242 150 R C -0.193 176.046 176.300 -0.102 0.000 0.907 150 R CA 0.899 56.959 56.100 -0.068 0.000 0.618 150 R CB -2.959 27.357 30.300 0.027 0.000 1.016 150 R HN -0.478 7.488 8.270 -0.130 0.226 0.469 151 K N -1.731 118.508 120.400 -0.268 0.000 3.100 151 K HA -0.037 4.219 4.320 -0.107 0.000 0.256 151 K C -0.031 176.428 176.600 -0.235 0.000 1.146 151 K CA -0.066 56.088 56.287 -0.222 0.000 1.233 151 K CB -1.323 31.029 32.500 -0.248 0.000 1.226 151 K HN 0.061 7.960 8.250 -0.381 0.123 0.442 152 W N 0.212 121.494 121.300 -0.030 0.000 2.494 152 W HA -0.095 4.565 4.660 -0.000 0.000 0.286 152 W C 1.090 177.624 176.519 0.025 0.000 1.218 152 W CA 2.463 59.806 57.345 -0.003 0.000 1.313 152 W CB 0.362 29.818 29.460 -0.006 0.000 1.105 152 W HN -0.360 7.755 8.180 0.080 0.114 0.561 153 T N -0.242 114.455 114.554 0.239 0.000 2.685 153 T HA -0.450 4.008 4.350 0.181 0.000 0.268 153 T C 1.822 176.600 174.700 0.131 0.000 1.034 153 T CA 4.708 66.905 62.100 0.162 0.000 1.149 153 T CB -0.801 68.126 68.868 0.099 0.000 0.860 153 T HN -0.169 8.196 8.240 0.209 0.000 0.449 154 K N 1.467 121.917 120.400 0.083 0.000 2.001 154 K HA -0.291 4.052 4.320 0.038 0.000 0.214 154 K C 1.797 178.439 176.600 0.069 0.000 1.050 154 K CA 2.766 59.081 56.287 0.047 0.000 0.934 154 K CB -0.523 31.976 32.500 -0.002 0.000 0.718 154 K HN -0.337 7.945 8.250 0.064 0.006 0.443 155 I N -1.116 119.517 120.570 0.105 0.000 2.045 155 I HA -0.581 3.628 4.170 0.065 0.000 0.233 155 I C 1.705 177.920 176.117 0.163 0.000 1.048 155 I CA 3.978 65.359 61.300 0.135 0.000 1.313 155 I CB -0.400 37.744 38.000 0.240 0.000 1.043 155 I HN -0.771 7.500 8.210 0.100 0.000 0.393 156 A N -1.713 121.278 122.820 0.286 0.000 1.909 156 A HA -0.520 4.114 4.320 0.524 0.000 0.221 156 A C 2.075 179.812 177.584 0.256 0.000 1.223 156 A CA 3.417 55.691 52.037 0.396 0.000 0.658 156 A CB -1.099 18.141 19.000 0.399 0.000 0.831 156 A HN -0.247 8.114 8.150 0.353 0.000 0.462 157 T N 0.674 115.332 114.554 0.173 0.000 2.720 157 T HA -0.358 4.347 4.350 0.135 -0.274 0.268 157 T C 2.746 177.441 174.700 -0.009 0.000 1.037 157 T CA 4.759 66.916 62.100 0.095 0.000 1.144 157 T CB -0.079 68.836 68.868 0.078 0.000 0.864 157 T HN -0.161 8.192 8.240 0.181 -0.004 0.444 158 K N -0.058 120.332 120.400 -0.017 0.000 2.280 158 K HA -0.210 4.080 4.320 -0.051 0.000 0.202 158 K C 0.942 177.452 176.600 -0.150 0.000 1.047 158 K CA 2.262 58.512 56.287 -0.061 0.000 0.942 158 K CB -0.219 32.259 32.500 -0.037 0.000 0.739 158 K HN -0.042 8.035 8.250 0.025 0.188 0.457 159 M N -2.970 116.469 119.600 -0.268 0.000 2.628 159 M HA 0.029 4.298 4.480 -0.352 0.000 0.232 159 M C 0.489 176.341 176.300 -0.748 0.000 1.128 159 M CA -0.958 54.014 55.300 -0.547 0.000 1.040 159 M CB -0.083 32.039 32.600 -0.796 0.000 1.608 159 M HN -0.529 7.473 8.290 -0.192 0.173 0.507 160 G N -2.173 106.380 108.800 -0.412 0.000 2.217 160 G HA2 -0.299 3.588 3.960 -0.122 0.000 0.246 160 G HA3 -0.299 3.512 3.960 -0.249 0.000 0.246 160 G C -0.317 174.526 174.900 -0.095 0.000 0.990 160 G CA 0.164 45.119 45.100 -0.242 0.000 0.627 160 G HN -0.025 7.896 8.290 -0.268 0.209 0.522 161 F N 0.711 120.689 119.950 0.046 0.000 2.444 161 F HA -0.065 4.494 4.527 0.054 0.000 0.331 161 F C 0.046 175.876 175.800 0.049 0.000 1.167 161 F CA -2.256 55.777 58.000 0.055 0.000 1.262 161 F CB -0.004 39.040 39.000 0.072 0.000 1.196 161 F HN -0.857 6.991 8.300 -0.612 0.085 0.583 162 A N 0.714 123.689 122.820 0.257 0.000 2.388 162 A HA 0.189 4.581 4.320 0.119 0.000 0.257 162 A C -1.814 175.849 177.584 0.131 0.000 1.095 162 A CA -1.821 50.303 52.037 0.146 0.000 0.791 162 A CB -0.414 18.650 19.000 0.106 0.000 1.029 162 A HN 0.462 8.779 8.150 0.277 0.000 0.489 163 P HA 0.043 4.521 4.420 0.096 0.000 0.264 163 P C -1.161 176.175 177.300 0.060 0.000 1.537 163 P CA 0.034 63.182 63.100 0.079 0.000 1.189 163 P CB -1.209 30.526 31.700 0.059 0.000 1.687 164 G N 3.210 112.045 108.800 0.058 0.000 3.356 164 G HA2 0.219 4.195 3.960 0.026 0.000 0.178 164 G HA3 0.219 4.192 3.960 0.022 0.000 0.178 164 G C -0.702 174.206 174.900 0.014 0.000 1.130 164 G CA 0.178 45.296 45.100 0.029 0.000 0.800 164 G HN -0.392 7.944 8.290 0.076 0.000 0.669 165 K N -1.874 118.514 120.400 -0.020 0.000 2.585 165 K HA 0.192 4.498 4.320 -0.023 0.000 0.198 165 K C 1.940 178.463 176.600 -0.127 0.000 1.403 165 K CA 0.203 56.461 56.287 -0.048 0.000 1.021 165 K CB 0.962 33.435 32.500 -0.045 0.000 1.558 165 K HN 0.014 8.247 8.250 -0.027 0.000 0.524 166 A N 1.867 124.588 122.820 -0.165 0.000 1.869 166 A HA -0.247 3.832 4.320 -0.402 0.000 0.218 166 A C 1.659 178.915 177.584 -0.547 0.000 1.203 166 A CA 2.821 54.643 52.037 -0.357 0.000 0.638 166 A CB -1.064 17.794 19.000 -0.237 0.000 0.831 166 A HN -0.176 7.909 8.150 -0.107 0.000 0.450 167 V N -2.039 117.739 119.914 -0.227 0.000 2.453 167 V HA -0.412 3.745 4.120 0.061 0.000 0.252 167 V C 1.479 177.527 176.094 -0.077 0.000 1.068 167 V CA 2.755 65.008 62.300 -0.079 0.000 1.070 167 V CB -0.338 31.481 31.823 -0.008 0.000 0.664 167 V HN 0.106 8.222 8.190 -0.123 0.000 0.461 168 G N -1.611 107.131 108.800 -0.097 0.000 2.480 168 G HA2 -0.430 3.535 3.960 0.009 0.000 0.216 168 G HA3 -0.430 3.538 3.960 -0.046 -0.035 0.216 168 G C 1.183 175.914 174.900 -0.281 0.000 1.200 168 G CA 2.144 47.190 45.100 -0.091 0.000 0.782 168 G HN -0.518 7.572 8.290 -0.097 0.142 0.554 169 S N 0.909 116.442 115.700 -0.279 0.000 2.428 169 S HA -0.244 4.037 4.470 -0.314 0.000 0.230 169 S C 1.875 176.336 174.600 -0.231 0.000 1.014 169 S CA 2.402 60.433 58.200 -0.281 0.000 0.957 169 S CB -0.084 62.983 63.200 -0.222 0.000 0.784 169 S HN -0.720 7.429 8.310 -0.267 0.000 0.499 170 H N 2.233 121.176 119.070 -0.211 0.000 2.319 170 H HA -0.260 4.094 4.556 -0.336 0.000 0.299 170 H C 2.491 177.741 175.328 -0.130 0.000 1.092 170 H CA 2.395 58.306 56.048 -0.229 0.000 1.302 170 H CB -0.473 29.218 29.762 -0.119 0.000 1.373 170 H HN -0.414 7.554 8.280 -0.313 0.124 0.497 171 I N -2.019 118.554 120.570 0.005 0.000 2.113 171 I HA -0.543 3.752 4.170 0.208 0.000 0.242 171 I C 2.069 178.083 176.117 -0.171 0.000 1.064 171 I CA 3.345 64.594 61.300 -0.085 0.000 1.320 171 I CB -1.485 36.252 38.000 -0.438 0.000 1.028 171 I HN -0.276 7.900 8.210 -0.057 0.000 0.406 172 R N -1.612 118.634 120.500 -0.424 0.000 2.082 172 R HA -0.359 3.989 4.340 0.012 0.000 0.234 172 R C 2.568 178.932 176.300 0.106 0.000 1.136 172 R CA 3.372 59.401 56.100 -0.119 0.000 0.935 172 R CB -0.443 29.776 30.300 -0.136 0.000 0.842 172 R HN -0.667 7.210 8.270 -0.655 0.000 0.430 173 G N -1.356 107.443 108.800 -0.001 0.000 2.553 173 G HA2 -0.385 3.606 3.960 0.052 0.000 0.218 173 G HA3 -0.385 3.517 3.960 -0.096 0.000 0.218 173 G C 1.361 176.280 174.900 0.032 0.000 1.195 173 G CA 2.226 47.323 45.100 -0.006 0.000 0.779 173 G HN -0.106 8.134 8.290 -0.083 0.000 0.577 174 H N 1.622 120.737 119.070 0.075 0.000 2.400 174 H HA -0.401 4.178 4.556 0.038 0.000 0.295 174 H C 2.343 177.754 175.328 0.139 0.000 1.118 174 H CA 3.858 59.952 56.048 0.077 0.000 1.256 174 H CB -0.181 29.620 29.762 0.066 0.000 1.365 174 H HN 0.277 8.430 8.280 -0.212 0.000 0.502 175 Y N -0.346 120.057 120.300 0.172 0.000 2.243 175 Y HA -0.266 4.391 4.550 0.177 0.000 0.293 175 Y C 0.401 176.371 175.900 0.116 0.000 1.124 175 Y CA 2.541 60.728 58.100 0.145 0.000 1.159 175 Y CB 0.205 38.733 38.460 0.114 0.000 1.008 175 Y HN -0.531 7.855 8.280 0.390 0.127 0.527 176 E N -2.447 117.826 120.200 0.122 0.000 2.482 176 E HA -0.170 4.038 4.350 -0.237 0.000 0.196 176 E C 1.629 178.222 176.600 -0.011 0.000 1.047 176 E CA 1.592 57.989 56.400 -0.005 0.000 0.869 176 E CB 0.300 30.099 29.700 0.165 0.000 0.836 176 E HN -0.529 7.943 8.360 0.332 0.087 0.520 177 R N -3.511 117.002 120.500 0.021 0.000 2.195 177 R HA 0.076 4.429 4.340 0.022 0.000 0.197 177 R C 1.083 177.418 176.300 0.059 0.000 0.990 177 R CA 1.343 57.460 56.100 0.029 0.000 1.048 177 R CB 1.233 31.542 30.300 0.015 0.000 0.997 177 R HN 0.242 8.365 8.270 0.055 0.180 0.502 178 I N -3.399 117.224 120.570 0.088 0.000 3.570 178 I HA 0.028 4.322 4.170 0.207 0.000 0.270 178 I C 0.081 176.308 176.117 0.183 0.000 1.162 178 I CA 1.155 62.558 61.300 0.172 0.000 1.413 178 I CB 1.715 39.817 38.000 0.171 0.000 1.437 178 I HN -0.368 7.887 8.210 0.075 0.000 0.457 179 L N -1.436 119.806 121.223 0.032 0.000 2.682 179 L HA -0.130 4.278 4.340 0.113 0.000 0.240 179 L C 0.887 177.472 176.870 -0.475 0.000 1.178 179 L CA 0.463 55.258 54.840 -0.076 0.000 0.970 179 L CB -1.338 40.767 42.059 0.076 0.000 1.179 179 L HN -0.813 7.376 8.230 0.038 0.064 0.435 180 N N 1.582 120.104 118.700 -0.298 0.000 2.083 180 N HA -0.140 4.262 4.740 -0.565 0.000 0.190 180 N C -0.300 175.158 175.510 -0.088 0.000 1.047 180 N CA 3.760 56.643 53.050 -0.278 0.000 0.845 180 N CB -1.719 36.724 38.487 -0.073 0.000 1.025 180 N HN 0.130 8.330 8.380 -0.088 0.128 0.428 181 P HA -0.161 4.310 4.420 0.085 0.000 0.214 181 P C 1.057 178.366 177.300 0.017 0.000 1.162 181 P CA 2.556 65.706 63.100 0.083 0.000 0.874 181 P CB -0.314 31.470 31.700 0.140 0.000 0.784 182 Y N -1.622 118.559 120.300 -0.198 0.000 2.096 182 Y HA -0.502 3.658 4.550 -0.650 0.000 0.278 182 Y C 1.871 177.673 175.900 -0.163 0.000 1.192 182 Y CA 3.841 61.751 58.100 -0.318 0.000 1.143 182 Y CB -0.357 37.980 38.460 -0.204 0.000 0.963 182 Y HN -0.102 8.242 8.280 0.106 0.000 0.505 183 N N -1.319 117.367 118.700 -0.023 0.000 2.354 183 N HA -0.202 4.472 4.740 -0.109 0.000 0.179 183 N C 2.264 177.746 175.510 -0.047 0.000 1.021 183 N CA 2.816 55.847 53.050 -0.033 0.000 0.887 183 N CB -0.039 38.526 38.487 0.129 0.000 0.974 183 N HN -0.706 7.690 8.380 0.029 0.002 0.437 184 L N -0.647 120.569 121.223 -0.013 0.000 2.191 184 L HA -0.309 4.045 4.340 0.024 0.000 0.212 184 L C 1.787 178.689 176.870 0.052 0.000 1.103 184 L CA 2.736 57.593 54.840 0.028 0.000 0.769 184 L CB -0.133 41.961 42.059 0.059 0.000 0.908 184 L HN -0.809 7.265 8.230 -0.016 0.147 0.438 185 F N -0.397 119.468 119.950 -0.142 0.000 2.343 185 F HA -0.178 4.303 4.527 -0.075 0.000 0.286 185 F C 0.828 176.517 175.800 -0.186 0.000 1.057 185 F CA 1.671 59.583 58.000 -0.147 0.000 1.365 185 F CB 0.991 39.882 39.000 -0.182 0.000 1.114 185 F HN -0.365 7.930 8.300 0.036 0.027 0.545 186 L N -1.790 119.085 121.223 -0.580 0.000 2.089 186 L HA -0.510 3.287 4.340 -0.906 0.000 0.213 186 L C 2.143 178.747 176.870 -0.442 0.000 1.079 186 L CA 2.772 57.229 54.840 -0.638 0.000 0.758 186 L CB -0.209 41.580 42.059 -0.449 0.000 0.891 186 L HN -0.379 7.633 8.230 -0.363 0.000 0.433 187 S N -3.694 111.842 115.700 -0.273 0.000 2.356 187 S HA -0.218 4.162 4.470 -0.150 0.000 0.223 187 S C 1.301 175.792 174.600 -0.182 0.000 1.032 187 S CA 2.324 60.422 58.200 -0.170 0.000 1.005 187 S CB 0.755 63.904 63.200 -0.085 0.000 0.867 187 S HN -0.296 7.865 8.310 -0.228 0.012 0.449 188 G N 1.601 110.286 108.800 -0.192 0.000 2.475 188 G HA2 -0.270 3.636 3.960 -0.172 0.000 0.209 188 G HA3 -0.270 3.605 3.960 -0.142 0.000 0.209 188 G C -1.819 173.054 174.900 -0.045 0.000 1.127 188 G CA 0.053 45.069 45.100 -0.141 0.000 0.681 188 G HN -0.251 7.926 8.290 -0.188 0.000 0.517 189 D N 3.426 123.805 120.400 -0.036 0.000 2.383 189 D HA -0.059 4.579 4.640 -0.003 0.000 0.275 189 D C 0.472 176.780 176.300 0.013 0.000 1.344 189 D CA 1.355 55.351 54.000 -0.007 0.000 0.984 189 D CB -0.375 40.422 40.800 -0.005 0.000 1.104 189 D HN -0.387 7.882 8.370 -0.052 0.069 0.524 190 S N 3.689 119.405 115.700 0.026 0.000 2.387 190 S HA -0.427 4.076 4.470 0.055 0.000 0.230 190 S C 0.599 175.221 174.600 0.036 0.000 1.035 190 S CA 2.593 60.818 58.200 0.041 0.000 1.014 190 S CB 0.191 63.416 63.200 0.041 0.000 0.836 190 S HN 0.171 8.495 8.310 0.023 0.000 0.466 191 L N -1.282 119.958 121.223 0.029 0.000 1.978 191 L HA -0.269 4.089 4.340 0.030 0.000 0.218 191 L C 0.476 177.367 176.870 0.035 0.000 1.075 191 L CA 1.553 56.411 54.840 0.029 0.000 0.767 191 L CB -0.581 41.492 42.059 0.024 0.000 0.890 191 L HN -0.344 7.882 8.230 0.024 0.019 0.434 192 R N -1.911 118.609 120.500 0.033 0.000 2.770 192 R HA -0.262 4.104 4.340 0.044 0.000 0.361 192 R C -1.118 175.210 176.300 0.048 0.000 0.860 192 R CA 1.107 57.231 56.100 0.040 0.000 1.071 192 R CB -0.991 29.329 30.300 0.033 0.000 0.907 192 R HN -0.407 7.879 8.270 0.026 0.000 0.403 193 C N -0.179 119.152 119.300 0.052 0.000 3.171 193 C HA 0.116 4.609 4.460 0.056 0.000 0.308 193 C C -1.239 173.788 174.990 0.060 0.000 1.334 193 C CA -2.328 56.723 59.018 0.055 0.000 1.473 193 C CB 3.330 31.100 27.740 0.049 0.000 1.866 193 C HN -0.193 8.068 8.230 0.052 0.000 0.465 194 L N 4.074 125.333 121.223 0.060 0.000 2.433 194 L HA -0.003 4.382 4.340 0.075 0.000 0.275 194 L C -0.596 176.308 176.870 0.056 0.000 1.128 194 L CA 0.605 55.483 54.840 0.063 0.000 0.875 194 L CB 0.432 42.527 42.059 0.059 0.000 1.171 194 L HN 0.346 8.611 8.230 0.058 0.000 0.463 195 Q N 5.022 124.858 119.800 0.059 0.000 2.271 195 Q HA -0.115 4.252 4.340 0.046 0.000 0.273 195 Q C -0.754 175.272 176.000 0.044 0.000 1.051 195 Q CA 0.356 56.189 55.803 0.050 0.000 0.901 195 Q CB 0.595 29.364 28.738 0.053 0.000 1.174 195 Q HN 0.172 8.483 8.270 0.069 0.000 0.385 196 K N 6.018 126.441 120.400 0.037 0.000 2.205 196 K HA 0.324 4.663 4.320 0.032 0.000 0.279 196 K C -1.546 175.071 176.600 0.028 0.000 1.027 196 K CA -1.767 54.539 56.287 0.031 0.000 0.932 196 K CB 0.506 33.023 32.500 0.028 0.000 1.032 196 K HN 0.303 8.575 8.250 0.036 0.000 0.466 197 P HA 0.064 4.498 4.420 0.023 0.000 0.282 197 P C -1.662 175.650 177.300 0.018 0.000 1.286 197 P CA -0.457 62.656 63.100 0.022 0.000 0.777 197 P CB 0.886 32.598 31.700 0.019 0.000 1.184 198 N N 0.197 118.907 118.700 0.016 0.000 2.626 198 N HA 0.209 4.958 4.740 0.014 0.000 0.249 198 N C -0.262 175.255 175.510 0.012 0.000 1.021 198 N CA -0.626 52.432 53.050 0.014 0.000 0.886 198 N CB 0.958 39.453 38.487 0.014 0.000 1.149 198 N HN 0.126 8.515 8.380 0.016 0.000 0.517 199 L N 2.134 123.364 121.223 0.011 0.000 2.685 199 L HA -0.176 4.169 4.340 0.009 0.000 0.305 199 L C -0.160 176.715 176.870 0.008 0.000 1.258 199 L CA 0.679 55.525 54.840 0.009 0.000 0.876 199 L CB 0.154 42.218 42.059 0.008 0.000 1.124 199 L HN 0.047 8.284 8.230 0.012 0.000 0.507 200 T N 3.262 117.820 114.554 0.007 0.000 2.799 200 T HA 0.265 4.619 4.350 0.007 0.000 0.286 200 T C -0.101 174.602 174.700 0.006 0.000 0.973 200 T CA 0.087 62.191 62.100 0.007 0.000 1.035 200 T CB 0.852 69.724 68.868 0.006 0.000 0.932 200 T HN -0.050 8.194 8.240 0.007 0.000 0.469 201 S N 4.897 120.600 115.700 0.006 0.000 2.638 201 S HA 0.174 4.647 4.470 0.005 0.000 0.298 201 S C -1.241 173.362 174.600 0.005 0.000 1.111 201 S CA -0.325 57.879 58.200 0.005 0.000 1.027 201 S CB 1.425 64.629 63.200 0.006 0.000 1.064 201 S HN 0.177 8.490 8.310 0.006 0.000 0.525 202 D N 0.534 120.937 120.400 0.005 0.000 2.732 202 D HA 0.241 4.884 4.640 0.004 0.000 0.229 202 D C -1.149 175.154 176.300 0.005 0.000 1.152 202 D CA -0.349 53.654 54.000 0.005 0.000 0.854 202 D CB 2.287 43.089 40.800 0.004 0.000 1.590 202 D HN 0.048 8.421 8.370 0.005 0.000 0.468 203 T N 1.330 115.887 114.554 0.005 0.000 2.886 203 T HA 0.195 4.549 4.350 0.006 0.000 0.292 203 T C -0.939 173.764 174.700 0.005 0.000 1.012 203 T CA -0.195 61.908 62.100 0.005 0.000 0.982 203 T CB 1.375 70.246 68.868 0.006 0.000 1.018 203 T HN 0.086 8.329 8.240 0.004 0.000 0.451 204 K N 4.245 124.649 120.400 0.006 0.000 2.267 204 K HA 0.219 4.542 4.320 0.006 0.000 0.246 204 K C -1.554 175.051 176.600 0.009 0.000 0.954 204 K CA -0.388 55.903 56.287 0.007 0.000 0.824 204 K CB 1.368 33.872 32.500 0.007 0.000 1.167 204 K HN 0.142 8.396 8.250 0.007 0.000 0.431 205 D N 1.421 121.826 120.400 0.008 0.000 2.990 205 D HA 0.176 4.824 4.640 0.014 0.000 0.227 205 D C -1.355 174.952 176.300 0.012 0.000 1.249 205 D CA 0.214 54.220 54.000 0.011 0.000 0.891 205 D CB 2.431 43.235 40.800 0.008 0.000 1.647 205 D HN 0.079 8.453 8.370 0.007 0.000 0.530 206 K N 1.564 121.976 120.400 0.019 0.000 2.303 206 K HA 0.381 4.709 4.320 0.015 0.000 0.233 206 K C -0.888 175.729 176.600 0.027 0.000 1.046 206 K CA -0.515 55.786 56.287 0.023 0.000 0.895 206 K CB 1.409 33.928 32.500 0.032 0.000 1.220 206 K HN 0.157 8.421 8.250 0.024 0.000 0.470 207 E N -1.057 119.160 120.200 0.027 0.000 2.413 207 E HA 0.199 4.565 4.350 0.027 0.000 0.277 207 E C -1.623 175.008 176.600 0.051 0.000 0.958 207 E CA -0.920 55.484 56.400 0.006 0.000 0.779 207 E CB 1.504 31.166 29.700 -0.063 0.000 1.278 207 E HN 0.580 8.957 8.360 0.029 0.000 0.456 208 Y N 0.000 120.300 120.300 0.001 0.000 2.660 208 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 208 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 208 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 208 Y HN 0.000 8.166 8.280 -0.190 0.000 0.758