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 2jnu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMTEEQPVAS WALSFERLLQ DPLGLAYFTE FLKKEFSAEN VTFWKACERF DATA SEQUENCE QQIPASDTQQ LAQEARNIYQ EFLSSQALSP VNIDRQAWLG EEVLAEPRPD DATA SEQUENCE MFRAQQLQIF NLMKFDSYAR FVKSPLYREC LLAEAE 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 1 S HA 0.000 4.479 4.470 0.014 0.000 0.327 1 S C 0.000 174.610 174.600 0.016 0.000 1.055 1 S CA 0.000 58.209 58.200 0.014 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 M N -1.501 118.110 119.600 0.019 0.000 2.856 2 M HA -0.196 4.298 4.480 0.023 0.000 0.189 2 M C -0.149 176.162 176.300 0.019 0.000 0.612 2 M CA 0.903 56.215 55.300 0.021 0.000 0.673 2 M CB -2.448 30.166 32.600 0.022 0.000 2.440 2 M HN 0.128 8.429 8.290 0.019 0.000 0.437 3 T N -4.243 110.320 114.554 0.016 0.000 2.942 3 T HA -0.159 4.200 4.350 0.014 0.000 0.265 3 T C 0.197 174.906 174.700 0.014 0.000 1.062 3 T CA 1.132 63.240 62.100 0.014 0.000 1.139 3 T CB 0.524 69.399 68.868 0.011 0.000 0.883 3 T HN -0.324 7.868 8.240 0.015 0.057 0.468 4 E N 0.875 121.083 120.200 0.014 0.000 2.392 4 E HA 0.275 4.633 4.350 0.013 0.000 0.269 4 E C -1.439 175.170 176.600 0.015 0.000 0.924 4 E CA -0.753 55.655 56.400 0.013 0.000 0.784 4 E CB 2.623 32.328 29.700 0.009 0.000 1.292 4 E HN -0.268 8.101 8.360 0.014 0.000 0.447 5 E N -1.129 119.079 120.200 0.012 0.000 2.416 5 E HA 0.221 4.581 4.350 0.017 0.000 0.273 5 E C -0.698 175.901 176.600 -0.002 0.000 0.935 5 E CA -0.954 55.453 56.400 0.012 0.000 0.784 5 E CB 1.677 31.390 29.700 0.021 0.000 1.301 5 E HN 0.098 8.463 8.360 0.009 0.000 0.454 6 Q N 0.425 120.220 119.800 -0.007 0.000 2.492 6 Q HA 0.200 4.524 4.340 -0.026 0.000 0.238 6 Q C -0.263 175.698 176.000 -0.065 0.000 1.045 6 Q CA -0.652 55.133 55.803 -0.030 0.000 0.934 6 Q CB -0.440 28.283 28.738 -0.025 0.000 1.276 6 Q HN 0.272 8.545 8.270 0.005 0.000 0.521 7 P HA -0.112 4.243 4.420 -0.109 0.000 0.335 7 P C 0.701 177.815 177.300 -0.310 0.000 1.416 7 P CA 0.514 63.526 63.100 -0.146 0.000 0.828 7 P CB -0.023 31.602 31.700 -0.125 0.000 1.966 8 V N -3.529 116.087 119.914 -0.497 0.000 2.828 8 V HA -0.406 2.789 4.120 -1.542 0.000 0.260 8 V C 1.629 177.124 176.094 -0.998 0.000 1.101 8 V CA 3.323 64.886 62.300 -1.227 0.000 1.123 8 V CB -1.455 29.524 31.823 -1.408 0.000 0.704 8 V HN 0.610 8.585 8.190 -0.359 0.000 0.493 9 A N 0.735 123.355 122.820 -0.334 0.000 2.024 9 A HA -0.301 4.121 4.320 0.170 0.000 0.220 9 A C 1.708 179.309 177.584 0.028 0.000 1.164 9 A CA 2.369 54.388 52.037 -0.031 0.000 0.643 9 A CB -0.998 17.985 19.000 -0.029 0.000 0.806 9 A HN 0.043 7.963 8.150 -0.282 0.062 0.451 10 S N -0.639 115.009 115.700 -0.087 0.000 2.440 10 S HA -0.332 4.186 4.470 0.080 0.000 0.238 10 S C 1.388 176.130 174.600 0.237 0.000 1.010 10 S CA 3.758 61.988 58.200 0.050 0.000 0.972 10 S CB -0.251 62.961 63.200 0.020 0.000 0.774 10 S HN -0.197 7.838 8.310 -0.217 0.145 0.501 11 W N 1.021 122.437 121.300 0.192 0.000 2.335 11 W HA -0.138 4.628 4.660 0.176 0.000 0.311 11 W C 2.122 178.907 176.519 0.445 0.000 1.213 11 W CA 0.643 58.140 57.345 0.254 0.000 1.274 11 W CB -1.518 28.027 29.460 0.141 0.000 1.148 11 W HN -0.278 7.686 8.180 -0.111 0.149 0.498 12 A N -4.671 118.554 122.820 0.675 0.000 2.239 12 A HA 0.040 4.654 4.320 0.491 0.000 0.209 12 A C 0.608 178.399 177.584 0.346 0.000 1.171 12 A CA 1.169 53.478 52.037 0.455 0.000 0.768 12 A CB -0.887 18.240 19.000 0.211 0.000 0.790 12 A HN -0.275 8.290 8.150 0.692 0.000 0.478 13 L N -3.598 117.811 121.223 0.310 0.000 2.253 13 L HA -0.035 4.414 4.340 0.183 0.000 0.205 13 L C 0.385 177.389 176.870 0.223 0.000 1.078 13 L CA 1.227 56.196 54.840 0.215 0.000 0.805 13 L CB 0.782 42.930 42.059 0.149 0.000 0.963 13 L HN -0.669 7.551 8.230 0.337 0.212 0.459 14 S N -3.609 112.235 115.700 0.241 0.000 2.566 14 S HA 0.222 4.774 4.470 0.137 0.000 0.273 14 S C -0.948 173.678 174.600 0.043 0.000 1.157 14 S CA -0.719 57.568 58.200 0.144 0.000 0.938 14 S CB 2.760 66.026 63.200 0.110 0.000 1.087 14 S HN -0.585 7.901 8.310 0.292 0.000 0.474 15 F N 6.371 126.058 119.950 -0.438 0.000 2.146 15 F HA -0.174 3.748 4.527 -1.009 0.000 0.298 15 F C 1.076 176.661 175.800 -0.358 0.000 1.096 15 F CA 3.168 60.676 58.000 -0.820 0.000 1.275 15 F CB 0.472 38.754 39.000 -1.196 0.000 1.008 15 F HN 0.582 8.813 8.300 -0.115 0.000 0.480 16 E N 0.165 120.233 120.200 -0.220 0.000 2.086 16 E HA -0.418 3.847 4.350 -0.141 0.000 0.200 16 E C 2.648 179.160 176.600 -0.146 0.000 1.012 16 E CA 4.074 60.405 56.400 -0.115 0.000 0.812 16 E CB -0.979 28.772 29.700 0.084 0.000 0.743 16 E HN 0.314 8.682 8.360 0.012 0.000 0.453 17 R N -1.052 119.427 120.500 -0.036 0.000 2.073 17 R HA -0.223 4.151 4.340 0.058 0.000 0.234 17 R C 2.628 178.963 176.300 0.059 0.000 1.134 17 R CA 2.155 58.291 56.100 0.061 0.000 0.952 17 R CB -0.910 29.480 30.300 0.150 0.000 0.850 17 R HN -0.192 7.997 8.270 -0.001 0.081 0.433 18 L N -0.684 120.543 121.223 0.006 0.000 2.043 18 L HA -0.283 3.945 4.340 -0.187 0.000 0.212 18 L C 1.322 177.955 176.870 -0.394 0.000 1.075 18 L CA 3.190 57.910 54.840 -0.200 0.000 0.752 18 L CB -0.194 41.759 42.059 -0.176 0.000 0.891 18 L HN -0.440 7.802 8.230 0.019 0.000 0.432 19 L N -5.444 115.448 121.223 -0.551 0.000 2.418 19 L HA -0.183 3.840 4.340 -0.527 0.000 0.218 19 L C 1.347 178.057 176.870 -0.267 0.000 1.125 19 L CA 1.298 55.765 54.840 -0.622 0.000 0.835 19 L CB -0.052 41.264 42.059 -1.238 0.000 0.953 19 L HN 0.038 7.782 8.230 -0.608 0.121 0.454 20 Q N -2.467 117.254 119.800 -0.132 0.000 2.376 20 Q HA -0.044 4.348 4.340 0.087 0.000 0.206 20 Q C -0.245 175.779 176.000 0.041 0.000 0.921 20 Q CA 0.598 56.413 55.803 0.020 0.000 0.911 20 Q CB 1.046 29.811 28.738 0.044 0.000 1.032 20 Q HN -0.468 7.538 8.270 -0.164 0.165 0.510 21 D N -0.281 120.140 120.400 0.035 0.000 2.277 21 D HA 0.355 5.061 4.640 0.109 0.000 0.249 21 D C -1.104 175.226 176.300 0.050 0.000 1.134 21 D CA -2.755 51.308 54.000 0.105 0.000 0.863 21 D CB 1.621 42.587 40.800 0.276 0.000 1.143 21 D HN -0.484 7.880 8.370 -0.010 0.000 0.458 22 P HA -0.219 4.198 4.420 -0.004 0.000 0.215 22 P C 0.894 178.186 177.300 -0.013 0.000 1.157 22 P CA 2.409 65.519 63.100 0.017 0.000 0.874 22 P CB 0.179 31.898 31.700 0.031 0.000 0.790 23 L N -3.618 117.660 121.223 0.091 0.000 2.017 23 L HA -0.356 3.958 4.340 -0.045 0.000 0.208 23 L C 1.968 178.863 176.870 0.041 0.000 1.073 23 L CA 2.686 57.619 54.840 0.154 0.000 0.745 23 L CB -0.606 41.751 42.059 0.497 0.000 0.894 23 L HN -0.415 7.909 8.230 0.157 0.000 0.432 24 G N -1.314 107.402 108.800 -0.141 0.000 2.459 24 G HA2 -0.404 2.271 3.960 -2.141 0.000 0.217 24 G HA3 -0.404 2.847 3.960 -1.356 -0.105 0.217 24 G C 1.240 175.746 174.900 -0.656 0.000 1.183 24 G CA 1.967 46.404 45.100 -1.105 0.000 0.776 24 G HN -0.282 8.417 8.290 0.171 -0.306 0.552 25 L N 1.112 122.123 121.223 -0.353 0.000 2.083 25 L HA -0.417 3.847 4.340 -0.126 0.000 0.209 25 L C 2.096 178.859 176.870 -0.177 0.000 1.083 25 L CA 2.518 57.243 54.840 -0.191 0.000 0.752 25 L CB -0.139 41.856 42.059 -0.107 0.000 0.899 25 L HN 0.085 8.153 8.230 -0.271 0.000 0.433 26 A N -0.411 122.277 122.820 -0.219 0.000 1.845 26 A HA -0.356 3.846 4.320 -0.197 0.000 0.215 26 A C 2.025 179.452 177.584 -0.263 0.000 1.195 26 A CA 3.201 55.078 52.037 -0.266 0.000 0.616 26 A CB -0.822 17.954 19.000 -0.373 0.000 0.832 26 A HN 0.054 7.975 8.150 -0.216 0.099 0.443 27 Y N -2.515 117.719 120.300 -0.109 0.000 2.181 27 Y HA -0.396 4.137 4.550 -0.028 0.000 0.288 27 Y C 2.149 178.060 175.900 0.018 0.000 1.146 27 Y CA 3.300 61.401 58.100 0.003 0.000 1.164 27 Y CB -0.572 38.023 38.460 0.225 0.000 0.982 27 Y HN -0.313 7.776 8.280 -0.317 0.000 0.515 28 F N -0.295 119.373 119.950 -0.470 0.000 2.126 28 F HA -0.388 3.632 4.527 -0.844 0.000 0.299 28 F C 1.497 177.196 175.800 -0.169 0.000 1.096 28 F CA 2.181 59.759 58.000 -0.705 0.000 1.255 28 F CB -0.202 38.204 39.000 -0.990 0.000 0.997 28 F HN 0.065 8.167 8.300 -0.319 0.006 0.479 29 T N 0.731 115.124 114.554 -0.268 0.000 3.023 29 T HA -0.166 3.924 4.350 -0.432 0.000 0.266 29 T C 2.516 177.127 174.700 -0.149 0.000 1.093 29 T CA 3.777 65.709 62.100 -0.281 0.000 1.129 29 T CB -0.627 68.120 68.868 -0.202 0.000 0.899 29 T HN 0.210 8.137 8.240 -0.185 0.202 0.491 30 E N 2.871 123.001 120.200 -0.116 0.000 2.106 30 E HA -0.252 4.029 4.350 -0.116 0.000 0.192 30 E C 1.702 178.215 176.600 -0.145 0.000 0.984 30 E CA 2.864 59.177 56.400 -0.145 0.000 0.806 30 E CB -0.885 28.701 29.700 -0.190 0.000 0.750 30 E HN 0.041 8.184 8.360 -0.101 0.156 0.458 31 F N -1.659 118.326 119.950 0.058 0.000 2.098 31 F HA -0.194 4.381 4.527 0.080 0.000 0.294 31 F C 1.726 177.511 175.800 -0.025 0.000 1.107 31 F CA 3.124 61.163 58.000 0.064 0.000 1.234 31 F CB 0.381 39.477 39.000 0.160 0.000 1.002 31 F HN -0.616 7.723 8.300 0.066 0.000 0.472 32 L N -2.001 119.253 121.223 0.052 0.000 2.382 32 L HA -0.133 4.320 4.340 -0.042 -0.138 0.259 32 L C -1.248 175.568 176.870 -0.090 0.000 1.291 32 L CA 0.248 55.023 54.840 -0.109 0.000 1.176 32 L CB -1.922 39.898 42.059 -0.399 0.000 1.373 32 L HN -0.497 7.744 8.230 0.017 0.000 0.426 33 K N -1.412 118.990 120.400 0.002 0.000 2.256 33 K HA -0.064 4.294 4.320 0.063 0.000 0.130 33 K C 0.480 177.148 176.600 0.114 0.000 2.157 33 K CA 0.403 56.722 56.287 0.053 0.000 1.240 33 K CB -0.104 32.410 32.500 0.024 0.000 2.378 33 K HN 0.181 8.568 8.250 0.042 -0.111 0.491 34 K N 0.145 120.597 120.400 0.087 0.000 2.217 34 K HA -0.161 4.203 4.320 0.074 0.000 0.202 34 K C 1.421 178.084 176.600 0.105 0.000 1.051 34 K CA 2.476 58.815 56.287 0.086 0.000 0.952 34 K CB 0.289 32.835 32.500 0.076 0.000 0.736 34 K HN -0.430 7.865 8.250 0.075 0.000 0.453 35 E N -3.383 116.888 120.200 0.118 0.000 2.460 35 E HA -0.048 4.367 4.350 0.109 0.000 0.200 35 E C -0.016 176.706 176.600 0.204 0.000 1.011 35 E CA -1.293 55.181 56.400 0.122 0.000 0.912 35 E CB -0.359 29.392 29.700 0.086 0.000 0.953 35 E HN -0.329 8.074 8.360 0.108 0.022 0.494 36 F N -1.228 118.723 119.950 0.001 0.000 2.659 36 F HA -0.291 4.233 4.527 -0.006 0.000 0.368 36 F C -1.644 174.154 175.800 -0.004 0.000 1.083 36 F CA 0.401 58.399 58.000 -0.004 0.000 1.195 36 F CB -1.508 37.489 39.000 -0.005 0.000 1.616 36 F HN 0.004 8.251 8.300 0.175 0.158 0.801 37 S N 1.703 117.270 115.700 -0.221 0.000 2.855 37 S HA 0.120 4.384 4.470 -0.344 0.000 0.249 37 S C 0.510 174.944 174.600 -0.278 0.000 1.033 37 S CA -0.364 57.681 58.200 -0.259 0.000 1.038 37 S CB 1.012 64.142 63.200 -0.118 0.000 0.960 37 S HN -0.529 7.969 8.310 -0.121 -0.261 0.548 38 A N 2.018 124.640 122.820 -0.331 0.000 2.216 38 A HA -0.169 4.007 4.320 -0.241 0.000 0.214 38 A C 0.133 177.612 177.584 -0.175 0.000 1.160 38 A CA 2.307 54.201 52.037 -0.238 0.000 0.725 38 A CB -1.094 17.805 19.000 -0.168 0.000 0.784 38 A HN 0.544 8.380 8.150 -0.407 0.069 0.472 39 E N -1.455 118.606 120.200 -0.233 0.000 2.147 39 E HA -0.406 4.049 4.350 0.174 0.000 0.199 39 E C 2.010 178.575 176.600 -0.059 0.000 1.005 39 E CA 3.016 59.389 56.400 -0.044 0.000 0.810 39 E CB -1.467 28.182 29.700 -0.085 0.000 0.736 39 E HN 0.665 8.695 8.360 -0.399 0.090 0.460 40 N N -1.119 117.535 118.700 -0.077 0.000 2.062 40 N HA -0.299 4.434 4.740 -0.011 0.000 0.191 40 N C 1.934 177.491 175.510 0.079 0.000 1.042 40 N CA 3.026 56.073 53.050 -0.006 0.000 0.845 40 N CB -0.559 37.924 38.487 -0.006 0.000 1.024 40 N HN -0.603 7.697 8.380 -0.112 0.013 0.424 41 V N -3.236 116.692 119.914 0.022 0.000 2.407 41 V HA -0.273 3.939 4.120 0.153 0.000 0.248 41 V C 2.092 178.255 176.094 0.115 0.000 1.055 41 V CA 3.032 65.375 62.300 0.071 0.000 1.049 41 V CB -0.740 31.039 31.823 -0.074 0.000 0.662 41 V HN -0.269 7.887 8.190 -0.056 0.000 0.455 42 T N 0.705 115.281 114.554 0.036 0.000 3.023 42 T HA -0.254 4.142 4.350 0.076 0.000 0.266 42 T C 1.699 176.330 174.700 -0.115 0.000 1.093 42 T CA 3.640 65.771 62.100 0.051 0.000 1.129 42 T CB -0.222 68.735 68.868 0.148 0.000 0.899 42 T HN 0.167 8.406 8.240 -0.002 0.000 0.491 43 F N 3.981 123.617 119.950 -0.523 0.000 2.163 43 F HA -0.251 3.435 4.527 -1.401 0.000 0.297 43 F C 0.697 176.314 175.800 -0.304 0.000 1.094 43 F CA 3.704 61.181 58.000 -0.871 0.000 1.290 43 F CB -0.168 38.285 39.000 -0.912 0.000 1.017 43 F HN -0.357 7.746 8.300 -0.129 0.119 0.483 44 W N 0.486 121.651 121.300 -0.225 0.000 2.358 44 W HA -0.547 3.973 4.660 -0.234 0.000 0.303 44 W C 1.348 177.766 176.519 -0.169 0.000 1.208 44 W CA 5.263 62.514 57.345 -0.156 0.000 1.274 44 W CB 0.049 29.543 29.460 0.057 0.000 1.138 44 W HN 0.459 8.802 8.180 0.272 0.000 0.515 45 K N -2.114 118.358 120.400 0.120 0.000 2.097 45 K HA -0.401 3.925 4.320 0.009 0.000 0.206 45 K C 2.473 178.985 176.600 -0.146 0.000 1.049 45 K CA 3.353 59.648 56.287 0.014 0.000 0.933 45 K CB -0.296 32.265 32.500 0.102 0.000 0.717 45 K HN 0.292 8.572 8.250 0.235 0.111 0.442 46 A N -0.369 122.321 122.820 -0.216 0.000 1.898 46 A HA -0.274 4.009 4.320 -0.062 0.000 0.216 46 A C 1.970 179.386 177.584 -0.280 0.000 1.181 46 A CA 3.094 55.007 52.037 -0.208 0.000 0.620 46 A CB -0.874 17.991 19.000 -0.226 0.000 0.819 46 A HN -0.062 7.717 8.150 -0.250 0.222 0.442 47 C N -2.231 116.757 119.300 -0.520 0.000 2.440 47 C HA -0.348 3.987 4.460 -0.209 0.000 0.278 47 C C 1.790 176.633 174.990 -0.245 0.000 1.295 47 C CA 4.565 63.353 59.018 -0.383 0.000 1.738 47 C CB -0.684 26.723 27.740 -0.556 0.000 1.987 47 C HN 0.252 8.062 8.230 -0.700 0.000 0.492 48 E N 0.796 120.724 120.200 -0.452 0.000 2.110 48 E HA -0.388 3.861 4.350 -0.417 -0.150 0.193 48 E C 1.883 178.374 176.600 -0.182 0.000 0.988 48 E CA 3.246 59.391 56.400 -0.425 0.000 0.804 48 E CB -0.224 29.079 29.700 -0.661 0.000 0.745 48 E HN 0.233 8.137 8.360 -0.583 0.107 0.458 49 R N -1.142 119.290 120.500 -0.113 0.000 2.120 49 R HA -0.264 4.055 4.340 -0.035 0.000 0.234 49 R C 2.468 178.797 176.300 0.048 0.000 1.123 49 R CA 2.289 58.377 56.100 -0.020 0.000 0.975 49 R CB -0.566 29.742 30.300 0.013 0.000 0.866 49 R HN 0.079 8.061 8.270 -0.156 0.194 0.446 50 F N 0.147 120.050 119.950 -0.078 0.000 2.128 50 F HA -0.239 4.300 4.527 0.019 0.000 0.295 50 F C 1.880 177.665 175.800 -0.024 0.000 1.100 50 F CA 3.312 61.309 58.000 -0.004 0.000 1.260 50 F CB 0.370 39.425 39.000 0.092 0.000 1.009 50 F HN -0.269 7.979 8.300 0.145 0.139 0.476 51 Q N -2.424 117.392 119.800 0.026 0.000 2.436 51 Q HA -0.303 3.968 4.340 -0.114 0.000 0.209 51 Q C 1.392 177.327 176.000 -0.108 0.000 0.965 51 Q CA 1.976 57.736 55.803 -0.072 0.000 0.910 51 Q CB -0.717 27.988 28.738 -0.056 0.000 0.980 51 Q HN 0.015 8.333 8.270 0.080 0.000 0.491 52 Q N -0.840 118.902 119.800 -0.096 0.000 2.167 52 Q HA -0.171 4.122 4.340 -0.078 0.000 0.202 52 Q C -0.045 175.895 176.000 -0.098 0.000 0.970 52 Q CA 1.299 57.052 55.803 -0.085 0.000 0.855 52 Q CB 0.691 29.391 28.738 -0.063 0.000 0.911 52 Q HN -0.506 7.566 8.270 -0.077 0.151 0.438 53 I N 2.857 123.342 120.570 -0.143 0.000 2.556 53 I HA -0.012 4.090 4.170 -0.112 0.000 0.284 53 I C -1.733 174.284 176.117 -0.167 0.000 1.114 53 I CA -2.104 59.099 61.300 -0.162 0.000 1.418 53 I CB -0.324 37.533 38.000 -0.237 0.000 1.394 53 I HN -0.773 7.204 8.210 -0.164 0.134 0.552 54 P HA -0.004 4.357 4.420 -0.098 0.000 0.267 54 P C 0.375 177.602 177.300 -0.122 0.000 1.205 54 P CA -0.380 62.658 63.100 -0.104 0.000 0.765 54 P CB 0.502 32.158 31.700 -0.073 0.000 0.828 55 A N 6.327 129.077 122.820 -0.116 0.000 2.076 55 A HA -0.354 3.875 4.320 -0.152 0.000 0.220 55 A C 2.038 179.570 177.584 -0.087 0.000 1.160 55 A CA 2.749 54.717 52.037 -0.115 0.000 0.653 55 A CB -0.716 18.229 19.000 -0.092 0.000 0.801 55 A HN 0.589 8.677 8.150 -0.104 0.000 0.455 56 S N -3.140 112.517 115.700 -0.071 0.000 2.370 56 S HA -0.291 4.150 4.470 -0.048 0.000 0.226 56 S C 0.606 175.174 174.600 -0.053 0.000 1.033 56 S CA 2.474 60.641 58.200 -0.054 0.000 1.011 56 S CB -0.187 62.986 63.200 -0.046 0.000 0.852 56 S HN -0.044 8.176 8.310 -0.072 0.047 0.457 57 D N 1.430 121.792 120.400 -0.063 0.000 2.563 57 D HA 0.112 4.727 4.640 -0.042 0.000 0.222 57 D C -0.131 176.130 176.300 -0.065 0.000 1.145 57 D CA -1.176 52.791 54.000 -0.055 0.000 1.001 57 D CB -0.892 39.877 40.800 -0.053 0.000 1.049 57 D HN -0.464 7.766 8.370 -0.074 0.095 0.515 58 T N 3.772 118.294 114.554 -0.053 0.000 2.929 58 T HA -0.357 3.949 4.350 -0.072 0.000 0.271 58 T C 1.210 175.897 174.700 -0.022 0.000 1.085 58 T CA 3.668 65.740 62.100 -0.047 0.000 1.125 58 T CB 0.233 69.081 68.868 -0.032 0.000 0.874 58 T HN -0.353 7.821 8.240 -0.045 0.039 0.494 59 Q N 2.227 122.017 119.800 -0.016 0.000 2.079 59 Q HA -0.333 4.013 4.340 0.010 0.000 0.200 59 Q C 2.143 178.150 176.000 0.011 0.000 0.974 59 Q CA 3.256 59.060 55.803 0.001 0.000 0.840 59 Q CB -0.485 28.252 28.738 -0.002 0.000 0.898 59 Q HN -0.074 8.139 8.270 -0.023 0.043 0.430 60 Q N 0.222 120.017 119.800 -0.008 0.000 2.079 60 Q HA -0.254 4.098 4.340 0.020 0.000 0.200 60 Q C 2.412 178.422 176.000 0.016 0.000 0.974 60 Q CA 2.744 58.546 55.803 -0.001 0.000 0.840 60 Q CB -0.400 28.321 28.738 -0.029 0.000 0.898 60 Q HN -0.184 8.366 8.270 -0.024 -0.295 0.430 61 L N -1.034 120.162 121.223 -0.046 0.000 2.042 61 L HA -0.478 3.741 4.340 -0.200 0.000 0.210 61 L C 2.149 179.159 176.870 0.233 0.000 1.076 61 L CA 3.253 58.060 54.840 -0.056 0.000 0.749 61 L CB -0.556 41.385 42.059 -0.197 0.000 0.893 61 L HN -0.457 7.727 8.230 -0.076 0.000 0.432 62 A N -1.948 120.955 122.820 0.138 0.000 1.902 62 A HA -0.422 4.004 4.320 0.178 0.000 0.217 62 A C 2.302 179.981 177.584 0.159 0.000 1.181 62 A CA 3.224 55.349 52.037 0.145 0.000 0.623 62 A CB -0.833 18.212 19.000 0.075 0.000 0.818 62 A HN 0.142 8.253 8.150 0.067 0.080 0.443 63 Q N -2.334 117.545 119.800 0.131 0.000 2.050 63 Q HA -0.340 4.060 4.340 0.100 0.000 0.202 63 Q C 2.640 178.742 176.000 0.171 0.000 0.980 63 Q CA 2.772 58.647 55.803 0.120 0.000 0.840 63 Q CB -0.396 28.392 28.738 0.083 0.000 0.898 63 Q HN -0.381 7.867 8.270 0.104 0.084 0.424 64 E N -0.133 120.210 120.200 0.239 0.000 2.106 64 E HA -0.261 4.216 4.350 0.211 0.000 0.192 64 E C 1.925 178.721 176.600 0.326 0.000 0.984 64 E CA 2.295 58.878 56.400 0.305 0.000 0.806 64 E CB -0.427 29.527 29.700 0.424 0.000 0.750 64 E HN 0.001 8.497 8.360 0.228 0.000 0.458 65 A N -0.864 122.213 122.820 0.428 0.000 1.883 65 A HA -0.290 4.137 4.320 0.178 0.000 0.217 65 A C 2.130 179.874 177.584 0.267 0.000 1.186 65 A CA 3.434 55.661 52.037 0.317 0.000 0.624 65 A CB -0.678 18.539 19.000 0.361 0.000 0.822 65 A HN 0.325 8.774 8.150 0.521 0.014 0.444 66 R N -3.016 117.610 120.500 0.210 0.000 2.115 66 R HA -0.340 4.119 4.340 0.198 0.000 0.230 66 R C 2.150 178.571 176.300 0.203 0.000 1.111 66 R CA 3.130 59.340 56.100 0.184 0.000 0.976 66 R CB -0.623 29.741 30.300 0.107 0.000 0.870 66 R HN -0.427 7.963 8.270 0.200 0.000 0.445 67 N N 1.491 120.288 118.700 0.160 0.000 2.028 67 N HA -0.263 4.529 4.740 0.086 0.000 0.194 67 N C 2.288 177.862 175.510 0.107 0.000 1.050 67 N CA 2.883 56.002 53.050 0.114 0.000 0.848 67 N CB -0.418 38.135 38.487 0.109 0.000 1.038 67 N HN -0.581 7.796 8.380 0.167 0.103 0.423 68 I N 0.117 120.770 120.570 0.138 0.000 2.264 68 I HA -0.562 3.825 4.170 0.361 0.000 0.248 68 I C 1.497 177.730 176.117 0.193 0.000 1.111 68 I CA 3.981 65.394 61.300 0.189 0.000 1.382 68 I CB -0.297 37.638 38.000 -0.109 0.000 1.060 68 I HN -0.055 8.234 8.210 0.131 0.000 0.418 69 Y N 0.610 120.954 120.300 0.074 0.000 2.049 69 Y HA -0.662 3.948 4.550 0.100 0.000 0.277 69 Y C 1.473 177.379 175.900 0.010 0.000 1.143 69 Y CA 4.402 62.558 58.100 0.094 0.000 1.115 69 Y CB -0.107 38.457 38.460 0.173 0.000 0.975 69 Y HN -0.047 8.406 8.280 0.308 0.012 0.487 70 Q N -3.574 116.304 119.800 0.129 0.000 2.170 70 Q HA -0.491 3.799 4.340 -0.083 0.000 0.203 70 Q C 2.544 178.439 176.000 -0.177 0.000 0.976 70 Q CA 3.132 58.926 55.803 -0.016 0.000 0.858 70 Q CB -0.185 28.604 28.738 0.087 0.000 0.907 70 Q HN -0.245 8.209 8.270 0.308 0.000 0.433 71 E N -0.292 119.759 120.200 -0.248 0.000 2.042 71 E HA -0.194 3.927 4.350 -0.382 0.000 0.189 71 E C 1.526 177.757 176.600 -0.614 0.000 0.974 71 E CA 2.750 58.837 56.400 -0.522 0.000 0.806 71 E CB 0.076 29.270 29.700 -0.844 0.000 0.769 71 E HN -0.462 7.770 8.360 -0.156 0.034 0.451 72 F N -4.920 114.948 119.950 -0.137 0.000 2.637 72 F HA 0.504 5.084 4.527 -0.199 -0.172 0.284 72 F C 1.661 177.232 175.800 -0.382 0.000 1.105 72 F CA 1.257 59.125 58.000 -0.220 0.000 1.356 72 F CB 1.977 40.887 39.000 -0.150 0.000 1.096 72 F HN 0.068 8.256 8.300 -0.187 0.000 0.616 73 L N -3.851 117.197 121.223 -0.291 0.000 2.590 73 L HA 0.065 4.025 4.340 -0.635 0.000 0.227 73 L C 0.009 176.416 176.870 -0.772 0.000 1.099 73 L CA -0.319 54.153 54.840 -0.612 0.000 0.872 73 L CB 0.516 42.188 42.059 -0.645 0.000 1.088 73 L HN -0.138 7.856 8.230 -0.231 0.097 0.479 74 S N -0.694 114.574 115.700 -0.720 0.000 2.593 74 S HA -0.093 3.808 4.470 -0.948 0.000 0.269 74 S C 1.923 176.320 174.600 -0.338 0.000 1.334 74 S CA -0.228 57.583 58.200 -0.649 0.000 1.015 74 S CB 0.672 63.624 63.200 -0.414 0.000 0.912 74 S HN -0.293 7.684 8.310 -0.554 0.000 0.541 75 S N 5.079 120.656 115.700 -0.206 0.000 2.481 75 S HA -0.091 4.301 4.470 -0.131 0.000 0.231 75 S C 0.625 175.168 174.600 -0.095 0.000 0.996 75 S CA 2.443 60.573 58.200 -0.116 0.000 0.942 75 S CB -0.125 63.048 63.200 -0.045 0.000 0.768 75 S HN 0.677 8.883 8.310 -0.173 0.000 0.520 76 Q N -0.036 119.705 119.800 -0.099 0.000 2.175 76 Q HA 0.176 4.478 4.340 -0.063 0.000 0.225 76 Q C -1.327 174.614 176.000 -0.099 0.000 0.837 76 Q CA -1.370 54.388 55.803 -0.075 0.000 1.032 76 Q CB 0.281 28.993 28.738 -0.044 0.000 1.137 76 Q HN -0.584 7.573 8.270 -0.117 0.042 0.483 77 A N -0.278 122.455 122.820 -0.144 0.000 2.565 77 A HA -0.172 4.281 4.320 -0.188 -0.245 0.237 77 A C 0.591 178.106 177.584 -0.114 0.000 1.053 77 A CA 0.401 52.337 52.037 -0.168 0.000 0.755 77 A CB 0.737 19.611 19.000 -0.210 0.000 0.980 77 A HN -0.616 7.261 8.150 -0.163 0.175 0.506 78 L N 1.584 122.735 121.223 -0.120 0.000 2.313 78 L HA -0.109 4.210 4.340 -0.034 0.000 0.214 78 L C 0.517 177.409 176.870 0.038 0.000 1.119 78 L CA 1.775 56.584 54.840 -0.050 0.000 0.809 78 L CB 0.428 42.448 42.059 -0.064 0.000 0.933 78 L HN 0.338 8.465 8.230 -0.172 0.000 0.449 79 S N -3.736 111.934 115.700 -0.051 0.000 2.216 79 S HA 0.374 4.896 4.470 0.087 0.000 0.156 79 S C -2.358 172.249 174.600 0.012 0.000 1.665 79 S CA -2.167 56.043 58.200 0.016 0.000 1.262 79 S CB 0.747 63.952 63.200 0.008 0.000 1.207 79 S HN -0.056 8.121 8.310 -0.170 0.030 0.427 80 P HA 0.094 4.640 4.420 -0.140 -0.211 0.268 80 P C -0.687 176.535 177.300 -0.129 0.000 1.282 80 P CA -0.623 62.416 63.100 -0.102 0.000 0.880 80 P CB -0.195 31.445 31.700 -0.100 0.000 0.971 81 V N 0.574 120.364 119.914 -0.206 0.000 2.686 81 V HA 0.105 4.254 4.120 -0.226 -0.164 0.295 81 V C -0.041 175.871 176.094 -0.304 0.000 1.055 81 V CA -0.844 61.262 62.300 -0.323 0.000 1.050 81 V CB 0.889 32.294 31.823 -0.697 0.000 0.984 81 V HN -0.568 7.504 8.190 -0.196 0.000 0.482 82 N N 6.777 125.350 118.700 -0.213 0.000 2.482 82 N HA 0.296 4.946 4.740 -0.149 0.000 0.242 82 N C -0.678 174.756 175.510 -0.128 0.000 1.100 82 N CA 0.365 53.328 53.050 -0.146 0.000 0.946 82 N CB -0.427 38.009 38.487 -0.085 0.000 1.227 82 N HN 0.175 8.443 8.380 -0.188 0.000 0.508 83 I N -3.566 116.919 120.570 -0.143 0.000 3.264 83 I HA 0.353 4.518 4.170 -0.008 0.000 0.315 83 I C -1.539 174.568 176.117 -0.017 0.000 1.154 83 I CA -2.796 58.469 61.300 -0.058 0.000 0.962 83 I CB 3.751 41.718 38.000 -0.055 0.000 1.265 83 I HN -0.665 7.432 8.210 -0.188 0.000 0.463 84 D N 0.531 120.976 120.400 0.076 0.000 2.367 84 D HA -0.120 4.553 4.640 0.055 0.000 0.255 84 D C -0.093 176.298 176.300 0.152 0.000 1.300 84 D CA 0.503 54.563 54.000 0.099 0.000 0.959 84 D CB -0.572 40.299 40.800 0.119 0.000 1.064 84 D HN 0.211 8.651 8.370 0.116 0.000 0.509 85 R N 2.228 122.769 120.500 0.068 0.000 2.093 85 R HA -0.163 4.249 4.340 0.121 0.000 0.224 85 R C 2.364 178.764 176.300 0.167 0.000 1.101 85 R CA 1.446 57.596 56.100 0.085 0.000 0.979 85 R CB -0.364 29.914 30.300 -0.036 0.000 0.877 85 R HN -0.056 8.227 8.270 0.022 0.000 0.441 86 Q N 1.167 121.033 119.800 0.111 0.000 2.112 86 Q HA -0.227 4.167 4.340 0.089 0.000 0.206 86 Q C 0.337 176.412 176.000 0.124 0.000 0.987 86 Q CA 2.544 58.406 55.803 0.099 0.000 0.858 86 Q CB -0.814 27.965 28.738 0.068 0.000 0.905 86 Q HN 0.230 8.548 8.270 0.080 0.000 0.420 87 A N -4.448 118.459 122.820 0.145 0.000 2.545 87 A HA 0.065 4.444 4.320 0.099 0.000 0.277 87 A C -1.166 176.521 177.584 0.172 0.000 1.301 87 A CA -1.062 51.051 52.037 0.127 0.000 0.935 87 A CB -0.511 18.544 19.000 0.090 0.000 1.093 87 A HN 0.009 8.241 8.150 0.152 0.009 0.519 88 W N -0.561 120.770 121.300 0.052 0.000 2.129 88 W HA -0.160 4.545 4.660 0.075 0.000 0.349 88 W C 0.696 177.260 176.519 0.075 0.000 1.279 88 W CA 0.962 58.351 57.345 0.073 0.000 1.306 88 W CB 0.970 30.482 29.460 0.086 0.000 1.140 88 W HN -0.544 7.639 8.180 0.357 0.211 0.613 89 L N 3.250 124.070 121.223 -0.672 0.000 1.948 89 L HA -0.212 3.946 4.340 -0.304 0.000 0.212 89 L C 0.830 177.603 176.870 -0.162 0.000 1.074 89 L CA 1.715 56.239 54.840 -0.527 0.000 0.753 89 L CB -0.714 40.841 42.059 -0.839 0.000 0.888 89 L HN 0.063 7.266 8.230 -1.711 0.000 0.432 90 G N -4.264 104.512 108.800 -0.041 0.000 2.578 90 G HA2 -0.239 4.216 3.960 0.825 0.000 0.232 90 G HA3 -0.239 3.890 3.960 0.282 0.000 0.232 90 G C 0.434 175.455 174.900 0.202 0.000 1.176 90 G CA 0.102 45.432 45.100 0.383 0.000 0.968 90 G HN -0.453 7.404 8.290 -0.721 0.000 0.583 91 E N 3.778 124.044 120.200 0.110 0.000 2.267 91 E HA -0.344 3.976 4.350 -0.050 0.000 0.197 91 E C 1.182 177.757 176.600 -0.041 0.000 0.998 91 E CA 2.249 58.651 56.400 0.004 0.000 0.830 91 E CB -0.284 29.422 29.700 0.010 0.000 0.751 91 E HN 0.428 8.867 8.360 0.131 0.000 0.491 92 E N -0.812 119.353 120.200 -0.059 0.000 2.110 92 E HA -0.280 4.029 4.350 -0.068 0.000 0.193 92 E C 1.874 178.403 176.600 -0.119 0.000 0.988 92 E CA 2.615 58.959 56.400 -0.094 0.000 0.804 92 E CB -0.271 29.355 29.700 -0.124 0.000 0.745 92 E HN -0.173 8.100 8.360 -0.047 0.059 0.458 93 V N -0.952 118.870 119.914 -0.153 0.000 2.809 93 V HA -0.245 3.753 4.120 -0.204 0.000 0.256 93 V C 0.428 176.499 176.094 -0.038 0.000 1.080 93 V CA 2.518 64.724 62.300 -0.157 0.000 1.102 93 V CB 0.172 31.868 31.823 -0.211 0.000 0.705 93 V HN -0.470 7.605 8.190 -0.156 0.022 0.475 94 L N -2.842 118.355 121.223 -0.043 0.000 2.209 94 L HA -0.156 4.191 4.340 0.013 0.000 0.207 94 L C 1.998 178.854 176.870 -0.023 0.000 1.094 94 L CA 0.739 55.557 54.840 -0.037 0.000 0.790 94 L CB -1.383 40.601 42.059 -0.124 0.000 0.932 94 L HN -0.668 7.389 8.230 -0.066 0.133 0.447 95 A N -0.958 121.839 122.820 -0.038 0.000 1.873 95 A HA -0.162 4.144 4.320 -0.024 0.000 0.215 95 A C 0.060 177.630 177.584 -0.022 0.000 1.186 95 A CA 2.010 54.028 52.037 -0.030 0.000 0.616 95 A CB 0.731 19.709 19.000 -0.037 0.000 0.823 95 A HN -0.316 7.703 8.150 -0.053 0.100 0.442 96 E N -3.868 116.313 120.200 -0.030 0.000 2.518 96 E HA 0.427 4.770 4.350 -0.012 0.000 0.240 96 E C -2.602 173.993 176.600 -0.008 0.000 0.996 96 E CA -3.486 52.900 56.400 -0.024 0.000 0.768 96 E CB 0.859 30.535 29.700 -0.041 0.000 1.329 96 E HN -0.269 8.063 8.360 -0.047 0.000 0.408 97 P HA 0.079 4.615 4.420 0.194 0.000 0.282 97 P C -1.614 175.734 177.300 0.080 0.000 1.262 97 P CA -0.333 62.861 63.100 0.157 0.000 0.773 97 P CB 1.039 32.879 31.700 0.233 0.000 0.879 98 R N -0.706 119.859 120.500 0.108 0.000 2.626 98 R HA 0.396 4.678 4.340 -0.096 0.000 0.274 98 R C -2.058 174.247 176.300 0.008 0.000 1.031 98 R CA -2.686 53.402 56.100 -0.019 0.000 0.898 98 R CB 0.699 30.978 30.300 -0.035 0.000 1.222 98 R HN -0.204 8.207 8.270 0.235 0.000 0.455 99 P HA 0.136 4.365 4.420 -0.318 0.000 0.271 99 P C -1.809 175.497 177.300 0.010 0.000 1.535 99 P CA 0.518 63.513 63.100 -0.177 0.000 0.820 99 P CB -0.849 30.704 31.700 -0.245 0.000 1.606 100 D N -2.838 117.589 120.400 0.045 0.000 2.516 100 D HA 0.115 4.770 4.640 0.026 0.000 0.241 100 D C 0.955 177.243 176.300 -0.019 0.000 1.246 100 D CA -0.734 53.273 54.000 0.013 0.000 0.808 100 D CB 1.836 42.622 40.800 -0.023 0.000 1.147 100 D HN -0.150 8.110 8.370 0.054 0.142 0.527 101 M N 1.868 121.433 119.600 -0.059 0.000 2.126 101 M HA -0.366 3.959 4.480 -0.257 0.000 0.259 101 M C 0.958 177.085 176.300 -0.289 0.000 1.073 101 M CA 2.872 57.976 55.300 -0.326 0.000 1.103 101 M CB 0.028 32.183 32.600 -0.740 0.000 1.284 101 M HN -0.334 8.002 8.290 0.077 0.000 0.420 102 F N -6.198 113.762 119.950 0.017 0.000 2.754 102 F HA -0.051 4.555 4.527 0.132 0.000 0.303 102 F C 0.448 176.277 175.800 0.049 0.000 1.196 102 F CA -0.432 57.597 58.000 0.048 0.000 1.416 102 F CB -2.014 36.952 39.000 -0.057 0.000 1.092 102 F HN 0.089 8.210 8.300 -0.299 0.000 0.541 103 R N 0.750 121.329 120.500 0.133 0.000 2.080 103 R HA -0.381 3.997 4.340 0.064 0.000 0.236 103 R C 1.499 177.875 176.300 0.128 0.000 1.137 103 R CA 3.229 59.383 56.100 0.089 0.000 0.943 103 R CB -1.153 29.170 30.300 0.038 0.000 0.846 103 R HN -0.778 7.410 8.270 0.064 0.121 0.431 104 A N -1.433 121.468 122.820 0.135 0.000 1.902 104 A HA -0.235 4.160 4.320 0.125 0.000 0.217 104 A C 2.451 180.173 177.584 0.229 0.000 1.181 104 A CA 2.756 54.883 52.037 0.151 0.000 0.623 104 A CB -1.054 18.019 19.000 0.121 0.000 0.818 104 A HN 0.376 8.592 8.150 0.109 0.000 0.443 105 Q N -1.971 118.019 119.800 0.316 0.000 2.167 105 Q HA -0.396 4.149 4.340 0.341 0.000 0.202 105 Q C 2.290 178.586 176.000 0.494 0.000 0.970 105 Q CA 3.379 59.439 55.803 0.427 0.000 0.855 105 Q CB -0.851 28.267 28.738 0.633 0.000 0.911 105 Q HN 0.209 8.668 8.270 0.315 0.000 0.438 106 Q N 1.084 121.112 119.800 0.379 0.000 2.050 106 Q HA -0.292 4.243 4.340 0.325 0.000 0.202 106 Q C 2.123 178.401 176.000 0.462 0.000 0.980 106 Q CA 3.240 59.224 55.803 0.302 0.000 0.840 106 Q CB 0.089 28.842 28.738 0.026 0.000 0.898 106 Q HN 0.192 8.532 8.270 0.310 0.115 0.424 107 L N -1.937 119.490 121.223 0.341 0.000 2.217 107 L HA -0.153 4.466 4.340 0.465 0.000 0.211 107 L C 2.315 179.397 176.870 0.354 0.000 1.107 107 L CA 1.967 57.013 54.840 0.344 0.000 0.783 107 L CB -1.383 40.779 42.059 0.172 0.000 0.919 107 L HN -0.083 8.299 8.230 0.254 0.000 0.442 108 Q N 0.834 120.813 119.800 0.299 0.000 2.050 108 Q HA -0.302 4.158 4.340 0.200 0.000 0.202 108 Q C 2.733 178.878 176.000 0.242 0.000 0.980 108 Q CA 2.967 58.911 55.803 0.236 0.000 0.840 108 Q CB -0.655 28.200 28.738 0.196 0.000 0.898 108 Q HN -0.007 8.328 8.270 0.297 0.114 0.424 109 I N -0.142 120.616 120.570 0.314 0.000 2.252 109 I HA -0.427 3.842 4.170 0.165 0.000 0.245 109 I C 1.554 177.846 176.117 0.292 0.000 1.102 109 I CA 3.114 64.585 61.300 0.285 0.000 1.385 109 I CB -0.198 38.045 38.000 0.405 0.000 1.064 109 I HN -0.442 7.999 8.210 0.385 0.000 0.414 110 F N 1.367 121.480 119.950 0.271 0.000 2.065 110 F HA -0.577 4.014 4.527 0.107 0.000 0.298 110 F C 1.348 177.239 175.800 0.151 0.000 1.112 110 F CA 4.195 62.313 58.000 0.197 0.000 1.212 110 F CB 0.136 39.291 39.000 0.257 0.000 0.975 110 F HN 0.021 8.641 8.300 0.637 0.062 0.476 111 N N -2.026 116.893 118.700 0.364 0.000 2.409 111 N HA -0.262 4.574 4.740 0.161 0.000 0.179 111 N C 2.294 177.838 175.510 0.057 0.000 1.032 111 N CA 2.882 56.052 53.050 0.199 0.000 0.898 111 N CB 0.119 38.743 38.487 0.228 0.000 0.971 111 N HN -0.099 8.551 8.380 0.449 0.000 0.441 112 L N 0.408 121.671 121.223 0.066 0.000 1.994 112 L HA -0.292 4.074 4.340 0.044 0.000 0.208 112 L C 1.949 178.798 176.870 -0.035 0.000 1.071 112 L CA 3.142 58.001 54.840 0.031 0.000 0.745 112 L CB 0.287 42.372 42.059 0.044 0.000 0.892 112 L HN -0.596 7.573 8.230 0.126 0.137 0.431 113 M N -5.242 114.295 119.600 -0.105 0.000 2.506 113 M HA -0.070 4.353 4.480 -0.095 0.000 0.260 113 M C 1.259 177.240 176.300 -0.530 0.000 1.104 113 M CA 2.699 57.885 55.300 -0.191 0.000 1.112 113 M CB -0.203 32.358 32.600 -0.065 0.000 1.401 113 M HN -0.126 8.122 8.290 -0.069 0.000 0.473 114 K N 0.804 120.796 120.400 -0.681 0.000 2.113 114 K HA -0.354 2.627 4.320 -2.231 0.000 0.208 114 K C 0.345 176.753 176.600 -0.320 0.000 1.047 114 K CA 3.050 58.761 56.287 -0.959 0.000 0.928 114 K CB -0.113 32.114 32.500 -0.456 0.000 0.716 114 K HN -0.420 7.417 8.250 -0.425 0.157 0.446 115 F N -4.345 115.462 119.950 -0.238 0.000 2.698 115 F HA 0.176 4.691 4.527 -0.021 0.000 0.304 115 F C -1.413 174.339 175.800 -0.080 0.000 1.108 115 F CA -0.563 57.385 58.000 -0.088 0.000 1.263 115 F CB 1.376 40.344 39.000 -0.052 0.000 1.013 115 F HN -0.621 7.651 8.300 -0.007 0.024 0.532 116 D N -0.771 119.538 120.400 -0.152 0.000 3.054 116 D HA 0.119 4.618 4.640 -0.234 0.000 0.209 116 D C 1.082 177.313 176.300 -0.115 0.000 1.527 116 D CA 1.553 55.462 54.000 -0.151 0.000 1.427 116 D CB 0.946 41.711 40.800 -0.058 0.000 1.059 116 D HN -0.513 7.591 8.370 -0.152 0.175 0.243 117 S N 0.840 116.528 115.700 -0.020 0.000 2.382 117 S HA -0.365 4.167 4.470 0.102 0.000 0.228 117 S C 1.563 176.247 174.600 0.141 0.000 1.027 117 S CA 3.480 61.768 58.200 0.147 0.000 0.991 117 S CB 0.056 63.444 63.200 0.313 0.000 0.823 117 S HN -0.001 8.292 8.310 -0.028 0.000 0.469 118 Y N 3.572 123.708 120.300 -0.273 0.000 2.097 118 Y HA -0.521 3.684 4.550 -0.575 0.000 0.282 118 Y C 0.414 176.204 175.900 -0.183 0.000 1.152 118 Y CA 3.274 61.115 58.100 -0.431 0.000 1.136 118 Y CB -0.240 37.762 38.460 -0.764 0.000 0.975 118 Y HN -0.190 8.009 8.280 -0.135 0.000 0.498 119 A N -3.155 119.427 122.820 -0.396 0.000 2.024 119 A HA -0.357 3.579 4.320 -0.640 0.000 0.220 119 A C 1.117 178.496 177.584 -0.341 0.000 1.164 119 A CA 2.698 54.450 52.037 -0.475 0.000 0.643 119 A CB -0.707 17.997 19.000 -0.493 0.000 0.806 119 A HN 0.303 8.310 8.150 -0.239 0.000 0.451 120 R N -2.855 117.517 120.500 -0.213 0.000 2.100 120 R HA -0.160 4.065 4.340 -0.191 0.000 0.220 120 R C 2.001 178.226 176.300 -0.126 0.000 1.091 120 R CA 2.274 58.282 56.100 -0.153 0.000 0.986 120 R CB 0.471 30.718 30.300 -0.087 0.000 0.888 120 R HN -0.520 7.517 8.270 -0.171 0.131 0.444 121 F N 1.774 121.621 119.950 -0.172 0.000 2.095 121 F HA -0.301 4.134 4.527 -0.154 0.000 0.298 121 F C 2.008 177.794 175.800 -0.024 0.000 1.104 121 F CA 3.209 61.160 58.000 -0.082 0.000 1.232 121 F CB 0.060 39.064 39.000 0.006 0.000 0.987 121 F HN 0.067 8.330 8.300 0.089 0.091 0.475 122 V N -6.129 113.653 119.914 -0.221 0.000 2.867 122 V HA -0.288 3.727 4.120 -0.176 0.000 0.260 122 V C 0.229 176.075 176.094 -0.414 0.000 1.099 122 V CA 2.541 64.655 62.300 -0.309 0.000 1.122 122 V CB -0.589 31.048 31.823 -0.310 0.000 0.708 122 V HN -0.493 7.589 8.190 -0.181 0.000 0.490 123 K N -2.797 117.404 120.400 -0.332 0.000 2.334 123 K HA 0.055 4.209 4.320 -0.277 0.000 0.195 123 K C 0.003 176.444 176.600 -0.265 0.000 1.045 123 K CA 0.072 56.192 56.287 -0.278 0.000 1.004 123 K CB 0.518 32.881 32.500 -0.228 0.000 0.837 123 K HN -0.447 7.431 8.250 -0.302 0.191 0.510 124 S N 1.572 117.071 115.700 -0.335 0.000 2.632 124 S HA 0.285 4.590 4.470 -0.276 0.000 0.267 124 S C -1.879 172.606 174.600 -0.191 0.000 1.276 124 S CA -1.016 56.962 58.200 -0.369 0.000 0.998 124 S CB -0.557 62.168 63.200 -0.792 0.000 0.953 124 S HN -0.585 7.362 8.310 -0.375 0.138 0.547 125 P HA -0.136 4.388 4.420 0.084 -0.053 0.281 125 P C 0.926 178.443 177.300 0.361 0.000 1.274 125 P CA 0.152 63.375 63.100 0.205 0.000 0.794 125 P CB 0.698 32.561 31.700 0.272 0.000 1.201 126 L N -8.057 113.304 121.223 0.230 0.000 3.417 126 L HA -0.550 3.869 4.340 0.014 -0.070 0.368 126 L C 1.237 178.119 176.870 0.020 0.000 0.810 126 L CA 2.761 57.663 54.840 0.103 0.000 3.108 126 L CB -1.942 40.247 42.059 0.216 0.000 0.687 126 L HN 0.111 8.949 8.230 0.166 -0.508 0.756 127 Y N -0.393 119.871 120.300 -0.060 0.000 2.049 127 Y HA -0.421 4.322 4.550 0.322 0.000 0.277 127 Y C 1.935 177.807 175.900 -0.047 0.000 1.143 127 Y CA 3.006 61.101 58.100 -0.009 0.000 1.115 127 Y CB -0.140 38.145 38.460 -0.290 0.000 0.975 127 Y HN -0.020 8.253 8.280 0.143 0.092 0.487 128 R N -2.543 118.049 120.500 0.153 0.000 2.103 128 R HA -0.452 3.888 4.340 -0.000 0.000 0.242 128 R C 1.496 177.816 176.300 0.034 0.000 1.142 128 R CA 3.913 60.029 56.100 0.027 0.000 0.960 128 R CB -1.205 29.067 30.300 -0.046 0.000 0.858 128 R HN -0.088 8.232 8.270 0.083 0.000 0.439 129 E N -0.058 120.160 120.200 0.030 0.000 2.209 129 E HA -0.184 4.172 4.350 0.010 0.000 0.196 129 E C 1.201 177.799 176.600 -0.004 0.000 0.993 129 E CA 3.041 59.447 56.400 0.010 0.000 0.819 129 E CB -0.590 29.116 29.700 0.011 0.000 0.745 129 E HN 0.717 9.096 8.360 0.044 0.007 0.477 130 C N -4.429 114.861 119.300 -0.017 0.000 2.780 130 C HA -0.019 4.431 4.460 -0.017 0.000 0.267 130 C C -0.127 174.842 174.990 -0.036 0.000 1.266 130 C CA 1.034 60.031 59.018 -0.035 0.000 1.709 130 C CB 0.679 28.367 27.740 -0.087 0.000 1.975 130 C HN -0.345 7.741 8.230 0.007 0.148 0.582 131 L N -0.854 120.374 121.223 0.009 0.000 2.286 131 L HA 0.130 4.440 4.340 -0.051 0.000 0.203 131 L C -1.378 175.479 176.870 -0.021 0.000 1.068 131 L CA 1.405 56.243 54.840 -0.003 0.000 0.811 131 L CB 1.932 44.034 42.059 0.071 0.000 0.989 131 L HN -0.544 7.521 8.230 0.045 0.192 0.467 132 L N -10.657 110.556 121.223 -0.016 0.000 2.892 132 L HA 0.414 4.741 4.340 -0.021 0.000 0.269 132 L C -2.484 174.376 176.870 -0.017 0.000 1.058 132 L CA -0.651 54.176 54.840 -0.022 0.000 0.923 132 L CB 2.244 44.282 42.059 -0.035 0.000 1.518 132 L HN -0.135 8.092 8.230 -0.006 0.000 0.402 133 A N -1.789 121.021 122.820 -0.016 0.000 1.704 133 A HA 0.149 4.463 4.320 -0.011 0.000 0.205 133 A C 0.461 178.037 177.584 -0.014 0.000 1.837 133 A CA 0.862 52.892 52.037 -0.011 0.000 1.364 133 A CB 0.534 19.532 19.000 -0.005 0.000 1.377 133 A HN 0.308 8.447 8.150 -0.018 0.000 0.390 134 E N -1.451 118.741 120.200 -0.015 0.000 2.482 134 E HA -0.112 4.231 4.350 -0.013 0.000 0.196 134 E C 0.651 177.239 176.600 -0.020 0.000 1.047 134 E CA 0.785 57.176 56.400 -0.015 0.000 0.869 134 E CB -0.322 29.371 29.700 -0.013 0.000 0.836 134 E HN 0.045 8.397 8.360 -0.014 0.000 0.520 135 A N 0.611 123.416 122.820 -0.026 0.000 1.293 135 A HA -0.448 3.847 4.320 -0.040 0.000 0.322 135 A C 0.301 177.866 177.584 -0.033 0.000 1.764 135 A CA 1.653 53.670 52.037 -0.033 0.000 1.092 135 A CB -1.564 17.416 19.000 -0.032 0.000 1.471 135 A HN 0.056 8.188 8.150 -0.025 0.003 0.722 136 E N 0.000 120.184 120.200 -0.027 0.000 2.725 136 E HA 0.000 4.333 4.350 -0.029 0.000 0.291 136 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 136 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 136 E HN 0.000 8.311 8.360 -0.025 0.034 0.440