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 2k0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHHHHHHLED ADAEFDIVIG NIEDIIMEDE FQHLQQSFME KYYLEFDDSE DATA SEQUENCE ENKLSYTPIF NEYIEILEKH LEQQLVERIP GFNMDAFTHS LKQHKDEVSG DATA SEQUENCE DILDMLLTFT DFMAFKEMFT DYRAEKEGRG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 1 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 2 H N -0.638 118.515 119.070 0.137 0.000 3.943 2 H HA 0.312 4.930 4.556 0.103 0.000 0.229 2 H C -1.295 174.172 175.328 0.232 0.000 1.215 2 H CA -0.343 55.787 56.048 0.137 0.000 1.179 2 H CB -0.598 29.219 29.762 0.093 0.000 3.217 2 H HN 0.513 8.632 8.280 -0.269 0.000 0.594 3 H N 0.034 119.226 119.070 0.204 0.000 2.941 3 H HA 0.312 5.041 4.556 0.287 0.000 0.344 3 H C -1.431 174.093 175.328 0.327 0.000 1.235 3 H CA -0.385 55.829 56.048 0.277 0.000 1.149 3 H CB 2.388 32.331 29.762 0.301 0.000 1.885 3 H HN -0.341 8.107 8.280 0.280 0.000 0.558 4 H N 0.594 119.611 119.070 -0.088 0.000 3.273 4 H HA 0.168 4.811 4.556 0.144 0.000 0.312 4 H C -2.155 173.232 175.328 0.099 0.000 1.301 4 H CA 1.121 57.200 56.048 0.052 0.000 1.578 4 H CB 0.363 30.149 29.762 0.040 0.000 2.161 4 H HN 0.261 8.134 8.280 -0.678 0.000 0.399 5 H N 4.053 122.943 119.070 -0.300 0.000 2.921 5 H HA 0.111 4.535 4.556 -0.221 0.000 0.287 5 H C -1.679 173.613 175.328 -0.060 0.000 1.434 5 H CA 0.324 56.263 56.048 -0.181 0.000 1.178 5 H CB 2.062 31.783 29.762 -0.068 0.000 1.836 5 H HN 0.204 8.398 8.280 -0.142 0.000 0.495 6 H N -0.980 118.076 119.070 -0.024 0.000 2.622 6 H HA 0.459 5.068 4.556 0.090 0.000 0.363 6 H C -1.551 173.950 175.328 0.289 0.000 1.151 6 H CA -0.730 55.364 56.048 0.077 0.000 1.184 6 H CB 1.292 31.033 29.762 -0.034 0.000 1.643 6 H HN 0.056 8.050 8.280 -0.476 0.000 0.531 7 H N -0.140 119.036 119.070 0.177 0.000 2.848 7 H HA -0.010 4.624 4.556 0.130 0.000 0.264 7 H C -1.533 173.890 175.328 0.158 0.000 1.474 7 H CA 0.385 56.512 56.048 0.133 0.000 1.149 7 H CB 0.949 30.766 29.762 0.091 0.000 1.843 7 H HN 0.006 8.506 8.280 0.367 0.000 0.583 8 L N -0.138 121.189 121.223 0.173 0.000 0.587 8 L HA -0.304 4.023 4.340 -0.022 0.000 0.356 8 L C -1.446 175.434 176.870 0.016 0.000 0.984 8 L CA 0.891 55.755 54.840 0.039 0.000 1.223 8 L CB 0.688 42.742 42.059 -0.008 0.000 0.012 8 L HN 0.236 8.591 8.230 0.207 0.000 0.092 9 E N -1.571 118.597 120.200 -0.053 0.000 2.428 9 E HA -0.028 4.334 4.350 0.019 0.000 0.285 9 E C -0.726 175.835 176.600 -0.065 0.000 1.083 9 E CA 0.780 57.162 56.400 -0.030 0.000 2.109 9 E CB 0.364 30.043 29.700 -0.035 0.000 2.554 9 E HN 0.183 8.460 8.360 -0.139 0.000 1.108 10 D N 0.476 120.834 120.400 -0.070 0.000 2.190 10 D HA -0.197 4.421 4.640 -0.037 0.000 0.200 10 D C 1.167 177.412 176.300 -0.092 0.000 0.992 10 D CA 2.445 56.409 54.000 -0.059 0.000 0.854 10 D CB -0.483 40.293 40.800 -0.040 0.000 0.936 10 D HN 0.095 8.427 8.370 -0.064 0.000 0.462 11 A N -0.216 122.496 122.820 -0.180 0.000 1.841 11 A HA -0.158 4.059 4.320 -0.172 0.000 0.214 11 A C 0.063 177.506 177.584 -0.235 0.000 1.195 11 A CA 1.937 53.822 52.037 -0.254 0.000 0.611 11 A CB 0.009 18.693 19.000 -0.528 0.000 0.835 11 A HN -0.212 7.789 8.150 -0.208 0.024 0.443 12 D N -1.254 118.981 120.400 -0.276 0.000 2.434 12 D HA 0.116 4.632 4.640 -0.206 0.000 0.275 12 D C -1.114 175.150 176.300 -0.059 0.000 1.172 12 D CA -0.422 53.423 54.000 -0.258 0.000 0.916 12 D CB 0.148 40.544 40.800 -0.673 0.000 1.041 12 D HN -0.261 7.950 8.370 -0.265 0.000 0.501 13 A N 2.569 125.363 122.820 -0.043 0.000 1.858 13 A HA -0.379 3.994 4.320 -0.023 -0.066 0.216 13 A C 1.080 178.639 177.584 -0.042 0.000 1.190 13 A CA 3.447 55.468 52.037 -0.026 0.000 0.617 13 A CB 0.281 19.276 19.000 -0.008 0.000 0.827 13 A HN 0.174 8.300 8.150 -0.039 0.000 0.443 14 E N -1.783 118.358 120.200 -0.100 0.000 2.097 14 E HA -0.379 3.896 4.350 -0.125 0.000 0.196 14 E C 1.226 177.793 176.600 -0.054 0.000 1.000 14 E CA 2.580 58.875 56.400 -0.175 0.000 0.804 14 E CB -1.704 27.647 29.700 -0.581 0.000 0.740 14 E HN 0.279 8.571 8.360 -0.113 0.000 0.454 15 F N 0.405 120.301 119.950 -0.091 0.000 2.046 15 F HA -0.440 4.138 4.527 0.085 0.000 0.297 15 F C 0.990 176.800 175.800 0.016 0.000 1.123 15 F CA 2.916 60.946 58.000 0.051 0.000 1.199 15 F CB -0.176 38.940 39.000 0.193 0.000 0.972 15 F HN -0.592 7.772 8.300 0.122 0.009 0.474 16 D N -0.864 119.357 120.400 -0.298 0.000 2.182 16 D HA -0.387 3.839 4.640 -0.690 0.000 0.201 16 D C 2.257 178.386 176.300 -0.285 0.000 0.986 16 D CA 3.778 57.541 54.000 -0.394 0.000 0.847 16 D CB -0.062 40.646 40.800 -0.154 0.000 0.942 16 D HN -0.619 7.765 8.370 0.023 0.000 0.467 17 I N -0.190 120.271 120.570 -0.181 0.000 2.113 17 I HA -0.493 3.602 4.170 -0.125 0.000 0.238 17 I C 1.835 177.861 176.117 -0.150 0.000 1.070 17 I CA 3.992 65.211 61.300 -0.134 0.000 1.332 17 I CB 0.078 38.029 38.000 -0.081 0.000 1.044 17 I HN -0.199 7.818 8.210 -0.140 0.109 0.402 18 V N -2.257 117.565 119.914 -0.153 0.000 2.490 18 V HA -0.464 3.581 4.120 -0.125 0.000 0.250 18 V C 2.039 178.002 176.094 -0.218 0.000 1.061 18 V CA 3.585 65.792 62.300 -0.154 0.000 1.064 18 V CB -0.500 31.257 31.823 -0.110 0.000 0.670 18 V HN -0.171 7.937 8.190 -0.138 0.000 0.461 19 I N 0.983 121.366 120.570 -0.312 0.000 2.099 19 I HA -0.405 3.620 4.170 -0.241 0.000 0.239 19 I C 2.270 178.264 176.117 -0.204 0.000 1.066 19 I CA 2.796 63.905 61.300 -0.319 0.000 1.324 19 I CB -1.505 36.149 38.000 -0.577 0.000 1.037 19 I HN 0.296 8.257 8.210 -0.387 0.017 0.401 20 G N -1.305 107.374 108.800 -0.201 0.000 2.459 20 G HA2 -0.416 3.465 3.960 -0.131 0.000 0.217 20 G HA3 -0.416 3.461 3.960 -0.138 0.000 0.217 20 G C 1.372 176.208 174.900 -0.108 0.000 1.183 20 G CA 2.215 47.230 45.100 -0.141 0.000 0.776 20 G HN 0.096 8.241 8.290 -0.242 0.000 0.552 21 N N 1.326 119.962 118.700 -0.105 0.000 2.289 21 N HA -0.250 4.457 4.740 -0.054 0.000 0.184 21 N C 1.889 177.355 175.510 -0.074 0.000 1.016 21 N CA 3.091 56.098 53.050 -0.070 0.000 0.872 21 N CB -0.177 38.277 38.487 -0.055 0.000 0.973 21 N HN -0.476 7.831 8.380 -0.122 0.000 0.433 22 I N 1.639 122.140 120.570 -0.114 0.000 2.179 22 I HA -0.305 3.782 4.170 -0.138 0.000 0.242 22 I C 2.126 178.239 176.117 -0.006 0.000 1.088 22 I CA 2.862 64.089 61.300 -0.122 0.000 1.357 22 I CB -0.743 37.108 38.000 -0.247 0.000 1.051 22 I HN 0.238 8.141 8.210 -0.139 0.224 0.409 23 E N -1.088 119.110 120.200 -0.003 0.000 2.204 23 E HA -0.357 4.046 4.350 0.087 0.000 0.195 23 E C 1.354 177.956 176.600 0.002 0.000 0.990 23 E CA 3.061 59.478 56.400 0.028 0.000 0.821 23 E CB -0.132 29.567 29.700 -0.001 0.000 0.750 23 E HN -0.569 7.767 8.360 -0.041 0.000 0.477 24 D N -2.269 118.106 120.400 -0.042 0.000 2.149 24 D HA -0.094 4.495 4.640 -0.086 0.000 0.206 24 D C 2.238 178.480 176.300 -0.098 0.000 0.967 24 D CA 2.997 56.943 54.000 -0.091 0.000 0.848 24 D CB 0.855 41.574 40.800 -0.137 0.000 0.998 24 D HN -0.744 7.471 8.370 -0.050 0.124 0.474 25 I N -2.575 117.963 120.570 -0.055 0.000 2.657 25 I HA -0.238 3.958 4.170 -0.052 -0.058 0.261 25 I C 1.758 177.900 176.117 0.042 0.000 1.212 25 I CA 2.263 63.557 61.300 -0.009 0.000 1.453 25 I CB -0.802 37.218 38.000 0.034 0.000 1.092 25 I HN 0.325 8.391 8.210 -0.042 0.119 0.452 26 I N -0.710 119.905 120.570 0.075 0.000 2.367 26 I HA -0.492 3.801 4.170 0.205 0.000 0.256 26 I C 0.875 177.083 176.117 0.151 0.000 1.132 26 I CA 2.476 63.867 61.300 0.151 0.000 1.397 26 I CB -1.601 36.496 38.000 0.161 0.000 1.074 26 I HN -0.608 7.575 8.210 0.052 0.058 0.435 27 M N -6.464 113.184 119.600 0.080 0.000 2.545 27 M HA -0.006 4.579 4.480 0.176 0.000 0.264 27 M C -0.107 176.217 176.300 0.040 0.000 1.155 27 M CA 1.730 57.082 55.300 0.086 0.000 1.162 27 M CB 1.531 34.151 32.600 0.034 0.000 1.330 27 M HN -0.864 7.393 8.290 0.023 0.047 0.479 28 E N -1.553 118.653 120.200 0.010 0.000 2.246 28 E HA 0.103 4.465 4.350 0.020 0.000 0.266 28 E C -1.622 175.024 176.600 0.077 0.000 0.880 28 E CA -1.008 55.415 56.400 0.037 0.000 0.762 28 E CB 3.229 32.968 29.700 0.064 0.000 1.180 28 E HN -0.578 7.656 8.360 -0.012 0.119 0.416 29 D N 4.096 124.528 120.400 0.054 0.000 2.120 29 D HA -0.243 4.441 4.640 0.074 0.000 0.202 29 D C 1.648 177.996 176.300 0.080 0.000 0.972 29 D CA 4.163 58.200 54.000 0.063 0.000 0.837 29 D CB 0.297 41.117 40.800 0.034 0.000 0.989 29 D HN 0.357 8.735 8.370 0.013 0.000 0.469 30 E N -0.838 119.413 120.200 0.084 0.000 2.114 30 E HA -0.411 4.013 4.350 0.124 0.000 0.199 30 E C 1.507 178.150 176.600 0.071 0.000 1.008 30 E CA 3.031 59.489 56.400 0.096 0.000 0.810 30 E CB -0.195 29.548 29.700 0.071 0.000 0.739 30 E HN 0.445 8.839 8.360 0.057 0.000 0.456 31 F N -2.906 117.019 119.950 -0.042 0.000 2.115 31 F HA -0.421 4.059 4.527 -0.077 0.000 0.300 31 F C 1.770 177.506 175.800 -0.107 0.000 1.092 31 F CA 3.744 61.701 58.000 -0.071 0.000 1.245 31 F CB 0.092 39.057 39.000 -0.059 0.000 0.995 31 F HN -0.136 8.350 8.300 0.320 0.006 0.481 32 Q N -1.287 118.556 119.800 0.071 0.000 2.079 32 Q HA -0.387 3.931 4.340 -0.037 0.000 0.200 32 Q C 1.880 177.726 176.000 -0.257 0.000 0.974 32 Q CA 3.236 58.995 55.803 -0.073 0.000 0.840 32 Q CB -0.416 28.277 28.738 -0.075 0.000 0.898 32 Q HN -0.057 8.172 8.270 0.116 0.111 0.430 33 H N 1.143 119.935 119.070 -0.463 0.000 2.353 33 H HA -0.324 3.276 4.556 -1.594 0.000 0.298 33 H C 2.299 177.470 175.328 -0.261 0.000 1.103 33 H CA 2.851 58.520 56.048 -0.632 0.000 1.293 33 H CB 0.259 29.885 29.762 -0.226 0.000 1.372 33 H HN -0.571 7.555 8.280 -0.117 0.084 0.501 34 L N -1.269 119.708 121.223 -0.411 0.000 2.007 34 L HA -0.316 3.709 4.340 -0.524 0.000 0.205 34 L C 2.128 178.874 176.870 -0.206 0.000 1.073 34 L CA 3.175 57.775 54.840 -0.401 0.000 0.744 34 L CB 0.027 41.854 42.059 -0.387 0.000 0.898 34 L HN -0.388 7.667 8.230 -0.283 0.005 0.435 35 Q N -2.274 117.422 119.800 -0.173 0.000 2.014 35 Q HA -0.466 3.803 4.340 -0.119 0.000 0.207 35 Q C 2.556 178.553 176.000 -0.005 0.000 0.993 35 Q CA 3.190 58.937 55.803 -0.093 0.000 0.850 35 Q CB -0.791 27.904 28.738 -0.071 0.000 0.916 35 Q HN -0.400 7.751 8.270 -0.199 0.000 0.417 36 Q N -0.603 119.174 119.800 -0.039 0.000 2.045 36 Q HA -0.363 3.999 4.340 0.036 0.000 0.206 36 Q C 2.153 178.212 176.000 0.098 0.000 0.991 36 Q CA 3.342 59.161 55.803 0.027 0.000 0.851 36 Q CB -0.564 28.183 28.738 0.014 0.000 0.911 36 Q HN 0.529 8.625 8.270 -0.098 0.114 0.418 37 S N -0.662 115.088 115.700 0.084 0.000 2.387 37 S HA -0.333 4.235 4.470 0.163 0.000 0.230 37 S C 2.110 176.768 174.600 0.097 0.000 1.035 37 S CA 3.106 61.370 58.200 0.107 0.000 1.014 37 S CB -0.409 62.807 63.200 0.026 0.000 0.836 37 S HN -0.572 7.739 8.310 0.001 0.000 0.466 38 F N 3.345 123.264 119.950 -0.052 0.000 2.084 38 F HA -0.316 4.185 4.527 -0.043 0.000 0.296 38 F C 1.375 177.172 175.800 -0.005 0.000 1.111 38 F CA 3.677 61.641 58.000 -0.060 0.000 1.224 38 F CB 0.242 39.163 39.000 -0.131 0.000 0.991 38 F HN -0.326 7.969 8.300 0.178 0.111 0.471 39 M N -1.122 118.597 119.600 0.199 0.000 2.159 39 M HA -0.408 4.153 4.480 0.135 0.000 0.263 39 M C 2.232 178.613 176.300 0.134 0.000 1.063 39 M CA 1.639 57.020 55.300 0.134 0.000 1.110 39 M CB -1.288 31.368 32.600 0.093 0.000 1.374 39 M HN -0.165 8.273 8.290 0.248 0.000 0.411 40 E N 0.818 121.097 120.200 0.131 0.000 2.017 40 E HA -0.513 3.965 4.350 0.213 0.000 0.193 40 E C 2.097 178.787 176.600 0.149 0.000 0.997 40 E CA 3.816 60.316 56.400 0.165 0.000 0.804 40 E CB -0.090 29.705 29.700 0.157 0.000 0.757 40 E HN 0.648 8.961 8.360 0.122 0.120 0.448 41 K N -0.973 119.472 120.400 0.075 0.000 2.032 41 K HA -0.295 4.063 4.320 0.063 0.000 0.209 41 K C 2.546 179.198 176.600 0.087 0.000 1.048 41 K CA 2.959 59.275 56.287 0.048 0.000 0.927 41 K CB -0.353 32.135 32.500 -0.021 0.000 0.712 41 K HN -0.418 7.861 8.250 0.048 0.000 0.441 42 Y N -0.289 119.916 120.300 -0.159 0.000 2.114 42 Y HA -0.347 4.127 4.550 -0.127 0.000 0.284 42 Y C 1.715 177.630 175.900 0.025 0.000 1.143 42 Y CA 3.383 61.377 58.100 -0.177 0.000 1.135 42 Y CB 0.035 38.258 38.460 -0.395 0.000 0.980 42 Y HN -0.403 7.883 8.280 0.009 0.000 0.499 43 Y N -2.491 117.839 120.300 0.049 0.000 2.089 43 Y HA -0.405 4.166 4.550 0.035 0.000 0.282 43 Y C 2.437 178.398 175.900 0.103 0.000 1.139 43 Y CA 2.719 60.857 58.100 0.065 0.000 1.123 43 Y CB 0.387 38.899 38.460 0.086 0.000 0.980 43 Y HN 0.008 8.367 8.280 0.322 0.115 0.493 44 L N -3.679 117.626 121.223 0.135 0.000 2.187 44 L HA -0.248 4.072 4.340 -0.034 0.000 0.213 44 L C 1.274 178.152 176.870 0.014 0.000 1.100 44 L CA 2.546 57.408 54.840 0.036 0.000 0.765 44 L CB -0.707 41.398 42.059 0.077 0.000 0.904 44 L HN 0.237 8.499 8.230 0.232 0.107 0.437 45 E N -3.128 117.116 120.200 0.073 0.000 2.437 45 E HA -0.111 4.233 4.350 -0.011 0.000 0.189 45 E C -0.471 176.175 176.600 0.077 0.000 1.054 45 E CA 0.645 57.080 56.400 0.058 0.000 0.874 45 E CB 0.533 30.280 29.700 0.079 0.000 1.011 45 E HN -0.437 7.862 8.360 0.112 0.128 0.474 46 F N -1.283 118.539 119.950 -0.214 0.000 1.885 46 F HA 0.250 4.655 4.527 -0.204 0.000 0.228 46 F C -0.444 175.216 175.800 -0.233 0.000 1.217 46 F CA 1.415 59.281 58.000 -0.225 0.000 1.307 46 F CB 2.640 41.502 39.000 -0.230 0.000 1.822 46 F HN 0.097 8.234 8.300 0.085 0.214 0.336 47 D N -3.787 116.530 120.400 -0.139 0.000 2.798 47 D HA 0.213 4.734 4.640 -0.198 0.000 0.308 47 D C -2.700 173.156 176.300 -0.739 0.000 1.187 47 D CA -1.033 52.789 54.000 -0.296 0.000 1.033 47 D CB 3.066 43.785 40.800 -0.135 0.000 1.445 47 D HN -0.239 8.032 8.370 -0.167 0.000 0.550 48 D N -1.661 118.454 120.400 -0.476 0.000 2.801 48 D HA 0.249 4.398 4.640 -0.819 0.000 0.277 48 D C -0.372 175.981 176.300 0.089 0.000 1.125 48 D CA -1.682 52.102 54.000 -0.360 0.000 1.102 48 D CB 3.168 43.909 40.800 -0.099 0.000 1.400 48 D HN -0.025 8.204 8.370 -0.235 0.000 0.601 49 S N -0.676 115.198 115.700 0.290 0.000 2.587 49 S HA 0.031 4.776 4.470 0.458 0.000 0.252 49 S C 0.346 175.080 174.600 0.223 0.000 1.282 49 S CA 0.464 58.878 58.200 0.357 0.000 0.977 49 S CB 0.806 64.225 63.200 0.364 0.000 1.015 49 S HN -0.058 8.412 8.310 0.266 0.000 0.557 50 E N -2.502 117.843 120.200 0.242 0.000 2.971 50 E HA -0.326 4.135 4.350 0.186 0.000 0.278 50 E C -1.092 175.587 176.600 0.133 0.000 1.009 50 E CA 1.278 57.780 56.400 0.169 0.000 0.862 50 E CB -0.265 29.504 29.700 0.114 0.000 1.436 50 E HN 0.383 8.942 8.360 0.332 0.000 0.434 51 E N -1.243 119.037 120.200 0.133 0.000 3.466 51 E HA 0.009 4.405 4.350 0.077 0.000 0.265 51 E C -1.300 175.342 176.600 0.071 0.000 1.291 51 E CA -0.056 56.394 56.400 0.083 0.000 1.226 51 E CB 1.950 31.694 29.700 0.074 0.000 1.404 51 E HN -0.213 8.206 8.360 0.169 0.043 0.697 52 N N -5.289 113.439 118.700 0.046 0.000 6.891 52 N HA -0.377 4.388 4.740 0.042 0.000 0.420 52 N C 0.116 175.714 175.510 0.147 0.000 0.939 52 N CA 1.083 54.178 53.050 0.075 0.000 1.300 52 N CB -0.744 37.773 38.487 0.049 0.000 0.824 52 N HN 0.174 8.576 8.380 0.037 0.000 0.284 53 K N -1.199 119.351 120.400 0.250 0.000 2.293 53 K HA -0.111 4.279 4.320 0.117 0.000 0.248 53 K C 1.317 177.983 176.600 0.111 0.000 1.094 53 K CA 0.621 57.008 56.287 0.167 0.000 0.824 53 K CB 0.322 32.915 32.500 0.156 0.000 1.106 53 K HN -0.038 8.459 8.250 0.412 0.000 0.514 54 L N -1.525 119.727 121.223 0.049 0.000 2.341 54 L HA -0.016 4.354 4.340 0.049 0.000 0.214 54 L C 0.566 177.442 176.870 0.009 0.000 1.115 54 L CA 2.240 57.099 54.840 0.031 0.000 0.820 54 L CB 0.421 42.487 42.059 0.012 0.000 0.944 54 L HN 0.287 8.536 8.230 0.031 0.000 0.452 55 S N -1.760 113.911 115.700 -0.049 0.000 2.421 55 S HA -0.005 4.428 4.470 -0.062 0.000 0.224 55 S C 1.256 175.818 174.600 -0.063 0.000 1.035 55 S CA 2.460 60.594 58.200 -0.110 0.000 0.953 55 S CB 0.100 63.157 63.200 -0.238 0.000 0.810 55 S HN -0.299 7.936 8.310 -0.068 0.034 0.497 56 Y N 2.270 122.602 120.300 0.053 0.000 2.293 56 Y HA -0.208 4.400 4.550 0.096 0.000 0.291 56 Y C 2.312 178.284 175.900 0.121 0.000 1.137 56 Y CA 2.903 61.048 58.100 0.074 0.000 1.202 56 Y CB -0.659 37.816 38.460 0.025 0.000 0.990 56 Y HN 0.059 8.323 8.280 -0.026 0.000 0.537 57 T N -0.096 114.604 114.554 0.242 0.000 2.607 57 T HA -0.220 4.364 4.350 0.242 -0.089 0.267 57 T C 0.015 174.833 174.700 0.196 0.000 1.049 57 T CA 4.407 66.631 62.100 0.206 0.000 1.162 57 T CB -2.849 66.098 68.868 0.132 0.000 0.863 57 T HN -0.436 7.907 8.240 0.200 0.017 0.424 58 P HA -0.049 4.404 4.420 0.056 0.000 0.214 58 P C 1.664 179.007 177.300 0.072 0.000 1.162 58 P CA 2.501 65.642 63.100 0.069 0.000 0.874 58 P CB -0.390 31.324 31.700 0.025 0.000 0.784 59 I N -1.491 119.140 120.570 0.101 0.000 2.194 59 I HA -0.453 3.711 4.170 -0.010 0.000 0.246 59 I C 2.440 178.720 176.117 0.271 0.000 1.093 59 I CA 4.095 65.473 61.300 0.130 0.000 1.355 59 I CB -0.260 37.851 38.000 0.186 0.000 1.046 59 I HN -0.396 7.871 8.210 0.094 0.000 0.413 60 F N -0.329 119.703 119.950 0.136 0.000 2.098 60 F HA -0.417 4.152 4.527 0.069 0.000 0.294 60 F C 1.247 177.076 175.800 0.048 0.000 1.107 60 F CA 3.128 61.170 58.000 0.071 0.000 1.234 60 F CB 0.143 39.154 39.000 0.019 0.000 1.002 60 F HN 0.294 8.713 8.300 0.403 0.123 0.472 61 N N -0.511 118.178 118.700 -0.019 0.000 2.043 61 N HA -0.472 4.112 4.740 -0.260 0.000 0.193 61 N C 2.205 177.636 175.510 -0.132 0.000 1.037 61 N CA 3.994 56.970 53.050 -0.123 0.000 0.851 61 N CB 0.081 38.573 38.487 0.009 0.000 1.027 61 N HN -0.220 8.275 8.380 0.191 0.000 0.422 62 E N -0.026 120.123 120.200 -0.085 0.000 2.023 62 E HA -0.409 3.880 4.350 -0.103 0.000 0.196 62 E C 2.338 178.869 176.600 -0.114 0.000 1.003 62 E CA 3.259 59.587 56.400 -0.121 0.000 0.809 62 E CB -0.026 29.568 29.700 -0.177 0.000 0.755 62 E HN 0.245 8.471 8.360 -0.044 0.107 0.449 63 Y N -0.568 119.668 120.300 -0.107 0.000 2.030 63 Y HA -0.413 4.114 4.550 -0.040 0.000 0.274 63 Y C 2.465 178.293 175.900 -0.120 0.000 1.153 63 Y CA 3.432 61.479 58.100 -0.089 0.000 1.115 63 Y CB -0.377 38.040 38.460 -0.072 0.000 0.969 63 Y HN -0.552 7.702 8.280 -0.043 0.000 0.488 64 I N -2.517 117.991 120.570 -0.103 0.000 2.194 64 I HA -0.572 3.579 4.170 -0.032 0.000 0.246 64 I C 2.396 178.481 176.117 -0.053 0.000 1.093 64 I CA 2.835 64.034 61.300 -0.169 0.000 1.355 64 I CB -1.304 36.373 38.000 -0.538 0.000 1.046 64 I HN 0.158 8.219 8.210 -0.248 0.000 0.413 65 E N 0.713 120.861 120.200 -0.087 0.000 2.110 65 E HA -0.236 4.091 4.350 -0.039 0.000 0.193 65 E C 2.792 179.366 176.600 -0.044 0.000 0.988 65 E CA 2.484 58.851 56.400 -0.055 0.000 0.804 65 E CB -0.676 28.983 29.700 -0.070 0.000 0.745 65 E HN 0.071 8.236 8.360 -0.137 0.113 0.458 66 I N 0.195 120.753 120.570 -0.019 0.000 2.113 66 I HA -0.478 3.623 4.170 -0.115 0.000 0.238 66 I C 1.655 177.820 176.117 0.081 0.000 1.070 66 I CA 4.294 65.592 61.300 -0.004 0.000 1.332 66 I CB -0.031 38.014 38.000 0.076 0.000 1.044 66 I HN 0.063 8.151 8.210 -0.011 0.115 0.402 67 L N 0.680 122.002 121.223 0.165 0.000 2.017 67 L HA -0.342 4.148 4.340 0.251 0.000 0.208 67 L C 1.698 178.650 176.870 0.137 0.000 1.073 67 L CA 3.800 58.757 54.840 0.195 0.000 0.745 67 L CB 0.013 42.204 42.059 0.220 0.000 0.894 67 L HN -0.193 8.134 8.230 0.163 0.000 0.432 68 E N -1.379 118.902 120.200 0.135 0.000 2.097 68 E HA -0.492 3.994 4.350 0.226 0.000 0.196 68 E C 2.419 179.061 176.600 0.069 0.000 1.000 68 E CA 3.415 59.901 56.400 0.143 0.000 0.804 68 E CB -0.413 29.361 29.700 0.124 0.000 0.740 68 E HN 0.350 8.680 8.360 0.126 0.105 0.454 69 K N -0.104 120.291 120.400 -0.009 0.000 2.002 69 K HA -0.302 3.996 4.320 -0.035 0.000 0.209 69 K C 2.197 178.757 176.600 -0.068 0.000 1.048 69 K CA 3.015 59.253 56.287 -0.082 0.000 0.930 69 K CB -0.242 32.136 32.500 -0.203 0.000 0.714 69 K HN -0.232 7.893 8.250 -0.020 0.113 0.438 70 H N 0.285 119.362 119.070 0.012 0.000 2.290 70 H HA -0.279 4.280 4.556 0.005 0.000 0.298 70 H C 2.856 178.183 175.328 -0.001 0.000 1.087 70 H CA 3.810 59.857 56.048 -0.002 0.000 1.291 70 H CB 0.247 29.996 29.762 -0.022 0.000 1.369 70 H HN -0.376 7.809 8.280 -0.159 0.000 0.492 71 L N -2.159 119.117 121.223 0.089 0.000 2.131 71 L HA -0.420 3.946 4.340 0.043 0.000 0.210 71 L C 1.565 178.472 176.870 0.062 0.000 1.092 71 L CA 3.725 58.556 54.840 -0.015 0.000 0.759 71 L CB -0.231 41.614 42.059 -0.356 0.000 0.903 71 L HN 0.711 8.890 8.230 0.092 0.106 0.435 72 E N 0.306 120.552 120.200 0.076 0.000 2.031 72 E HA -0.489 3.926 4.350 0.107 0.000 0.193 72 E C 2.103 178.748 176.600 0.075 0.000 0.994 72 E CA 3.736 60.186 56.400 0.084 0.000 0.800 72 E CB -0.477 29.262 29.700 0.065 0.000 0.752 72 E HN 0.053 8.235 8.360 0.067 0.218 0.447 73 Q N -0.569 119.274 119.800 0.072 0.000 2.124 73 Q HA -0.365 4.009 4.340 0.057 0.000 0.202 73 Q C 2.711 178.770 176.000 0.098 0.000 0.977 73 Q CA 3.133 58.980 55.803 0.073 0.000 0.850 73 Q CB -0.057 28.722 28.738 0.070 0.000 0.901 73 Q HN -0.402 7.907 8.270 0.065 0.000 0.429 74 Q N -0.155 119.728 119.800 0.139 0.000 2.016 74 Q HA -0.262 4.192 4.340 0.191 0.000 0.200 74 Q C 3.007 179.078 176.000 0.119 0.000 0.978 74 Q CA 3.091 59.016 55.803 0.203 0.000 0.833 74 Q CB -0.234 28.732 28.738 0.380 0.000 0.895 74 Q HN -0.398 7.945 8.270 0.140 0.011 0.427 75 L N -0.101 121.173 121.223 0.085 0.000 2.046 75 L HA -0.310 3.961 4.340 -0.115 0.000 0.208 75 L C 1.966 178.841 176.870 0.008 0.000 1.077 75 L CA 2.860 57.701 54.840 0.003 0.000 0.747 75 L CB -0.859 41.242 42.059 0.070 0.000 0.896 75 L HN 0.412 8.600 8.230 0.125 0.117 0.432 76 V N -0.774 119.163 119.914 0.038 0.000 2.261 76 V HA -0.390 3.738 4.120 0.013 0.000 0.246 76 V C 2.190 178.300 176.094 0.026 0.000 1.047 76 V CA 3.872 66.188 62.300 0.026 0.000 1.015 76 V CB -0.232 31.611 31.823 0.033 0.000 0.642 76 V HN 0.131 8.355 8.190 0.057 0.000 0.446 77 E N -3.999 116.232 120.200 0.052 0.000 2.502 77 E HA -0.051 4.334 4.350 0.058 0.000 0.194 77 E C -0.046 176.618 176.600 0.106 0.000 1.062 77 E CA 0.270 56.714 56.400 0.073 0.000 0.867 77 E CB -0.130 29.623 29.700 0.089 0.000 0.888 77 E HN -0.489 7.909 8.360 0.063 0.000 0.510 78 R N -1.254 119.280 120.500 0.057 0.000 2.070 78 R HA -0.172 4.320 4.340 0.254 0.000 0.227 78 R C 0.593 176.810 176.300 -0.139 0.000 1.147 78 R CA 1.530 57.652 56.100 0.037 0.000 0.924 78 R CB 0.591 30.810 30.300 -0.135 0.000 0.827 78 R HN -0.877 7.181 8.270 0.024 0.227 0.431 79 I N -2.313 118.146 120.570 -0.184 0.000 5.115 79 I HA -0.246 3.816 4.170 -0.180 0.000 0.126 79 I C -1.454 174.374 176.117 -0.482 0.000 1.316 79 I CA 0.486 61.653 61.300 -0.223 0.000 2.641 79 I CB -1.915 36.024 38.000 -0.101 0.000 2.272 79 I HN -0.442 7.691 8.210 -0.129 0.000 0.321 80 P HA -0.087 2.973 4.420 -2.266 0.000 0.215 80 P C 0.430 177.501 177.300 -0.382 0.000 1.157 80 P CA 1.206 63.641 63.100 -1.109 0.000 0.859 80 P CB 1.182 32.449 31.700 -0.722 0.000 0.786 81 G N -3.075 105.615 108.800 -0.182 0.000 2.793 81 G HA2 -0.239 3.615 3.960 -0.070 0.000 0.197 81 G HA3 -0.239 3.728 3.960 0.011 0.000 0.197 81 G C -1.697 173.194 174.900 -0.015 0.000 2.112 81 G CA -0.410 44.660 45.100 -0.050 0.000 1.556 81 G HN -0.123 8.046 8.290 -0.201 0.000 0.534 82 F N 3.297 123.211 119.950 -0.060 0.000 2.410 82 F HA 0.151 4.584 4.527 -0.157 0.000 0.334 82 F C -0.895 174.724 175.800 -0.301 0.000 1.134 82 F CA -0.701 57.194 58.000 -0.174 0.000 1.227 82 F CB 1.443 40.337 39.000 -0.176 0.000 1.194 82 F HN -0.340 8.192 8.300 0.277 -0.066 0.571 83 N N 4.558 123.029 118.700 -0.382 0.000 2.297 83 N HA -0.319 4.412 4.740 -0.172 -0.095 0.293 83 N C -0.574 174.845 175.510 -0.151 0.000 1.263 83 N CA 1.590 54.498 53.050 -0.238 0.000 1.131 83 N CB -1.548 36.796 38.487 -0.239 0.000 1.491 83 N HN 0.296 8.100 8.380 -0.960 0.000 0.486 84 M N -0.276 119.350 119.600 0.043 0.000 2.095 84 M HA -0.168 4.686 4.480 0.624 0.000 0.257 84 M C -1.549 174.891 176.300 0.232 0.000 1.089 84 M CA 2.369 57.839 55.300 0.282 0.000 1.138 84 M CB 1.136 33.857 32.600 0.201 0.000 1.303 84 M HN -0.056 8.227 8.290 0.007 0.011 0.422 85 D N -5.782 114.702 120.400 0.140 0.000 2.990 85 D HA 0.119 4.890 4.640 0.219 0.000 0.227 85 D C -0.873 175.533 176.300 0.176 0.000 1.249 85 D CA -1.078 53.042 54.000 0.199 0.000 0.891 85 D CB 1.904 42.867 40.800 0.271 0.000 1.647 85 D HN -0.575 7.840 8.370 0.076 0.000 0.530 86 A N 1.326 124.249 122.820 0.172 0.000 2.206 86 A HA -0.070 4.492 4.320 0.137 -0.160 0.211 86 A C 0.573 178.272 177.584 0.191 0.000 1.158 86 A CA 1.396 53.519 52.037 0.143 0.000 0.761 86 A CB -0.213 18.834 19.000 0.078 0.000 0.801 86 A HN 0.390 8.641 8.150 0.169 0.000 0.473 87 F N -1.194 118.836 119.950 0.133 0.000 2.184 87 F HA -0.416 4.200 4.527 0.148 0.000 0.301 87 F C 1.234 177.115 175.800 0.135 0.000 1.076 87 F CA 3.159 61.247 58.000 0.148 0.000 1.295 87 F CB -0.242 38.868 39.000 0.185 0.000 1.026 87 F HN -0.263 8.207 8.300 0.394 0.066 0.494 88 T N 0.083 114.820 114.554 0.304 0.000 2.746 88 T HA -0.545 3.920 4.350 0.191 0.000 0.267 88 T C 1.344 176.142 174.700 0.163 0.000 1.039 88 T CA 4.768 66.982 62.100 0.189 0.000 1.142 88 T CB -0.081 68.845 68.868 0.096 0.000 0.866 88 T HN -0.609 7.763 8.240 0.275 0.033 0.444 89 H N 1.911 121.031 119.070 0.082 0.000 2.290 89 H HA -0.166 4.497 4.556 0.048 -0.078 0.298 89 H C 1.804 177.184 175.328 0.086 0.000 1.087 89 H CA 3.565 59.656 56.048 0.072 0.000 1.291 89 H CB -0.055 29.758 29.762 0.085 0.000 1.369 89 H HN -0.121 8.225 8.280 0.271 0.097 0.492 90 S N -2.453 113.448 115.700 0.334 0.000 2.522 90 S HA -0.180 4.471 4.470 0.301 0.000 0.227 90 S C 1.259 175.960 174.600 0.168 0.000 0.986 90 S CA 1.776 60.111 58.200 0.224 0.000 0.929 90 S CB 0.348 63.586 63.200 0.062 0.000 0.769 90 S HN -0.540 7.937 8.310 0.279 0.000 0.529 91 L N 1.068 122.408 121.223 0.196 0.000 1.993 91 L HA -0.114 4.375 4.340 0.249 0.000 0.206 91 L C 0.574 177.516 176.870 0.119 0.000 1.074 91 L CA 2.312 57.277 54.840 0.209 0.000 0.746 91 L CB 0.455 42.663 42.059 0.248 0.000 0.896 91 L HN -0.281 7.895 8.230 0.211 0.181 0.435 92 K N -2.622 117.814 120.400 0.061 0.000 2.103 92 K HA -0.022 4.313 4.320 0.026 0.000 0.215 92 K C 1.547 178.133 176.600 -0.023 0.000 1.027 92 K CA 1.616 57.906 56.287 0.004 0.000 0.953 92 K CB 0.750 33.224 32.500 -0.044 0.000 0.904 92 K HN -0.231 8.054 8.250 0.058 0.000 0.454 93 Q N -5.919 113.805 119.800 -0.127 0.000 2.245 93 Q HA 0.175 4.518 4.340 0.005 0.000 0.172 93 Q C -1.915 173.927 176.000 -0.263 0.000 0.604 93 Q CA 0.411 56.131 55.803 -0.138 0.000 0.812 93 Q CB 3.587 32.167 28.738 -0.264 0.000 1.149 93 Q HN 0.178 8.338 8.270 -0.184 0.000 0.467 94 H N -6.375 112.409 119.070 -0.476 0.000 3.235 94 H HA 0.462 3.504 4.556 -2.524 0.000 0.324 94 H C -0.851 174.150 175.328 -0.544 0.000 1.059 94 H CA -0.899 54.496 56.048 -1.088 0.000 1.497 94 H CB 0.962 30.348 29.762 -0.626 0.000 1.986 94 H HN -0.374 7.419 8.280 -0.812 0.000 0.444 95 K N 3.574 123.782 120.400 -0.321 0.000 2.487 95 K HA 0.008 4.246 4.320 -0.137 0.000 0.192 95 K C 0.833 177.432 176.600 -0.001 0.000 1.027 95 K CA 1.131 57.373 56.287 -0.075 0.000 1.054 95 K CB -0.419 32.090 32.500 0.014 0.000 0.824 95 K HN 0.401 8.400 8.250 -0.418 0.000 0.510 96 D N 0.118 120.537 120.400 0.031 0.000 2.133 96 D HA -0.362 4.218 4.640 -0.100 0.000 0.195 96 D C 0.842 177.065 176.300 -0.128 0.000 0.997 96 D CA 3.261 57.149 54.000 -0.186 0.000 0.840 96 D CB -0.825 39.393 40.800 -0.971 0.000 0.947 96 D HN -0.338 8.012 8.370 0.106 0.083 0.452 97 E N -0.757 119.406 120.200 -0.062 0.000 2.219 97 E HA -0.236 4.094 4.350 -0.034 0.000 0.198 97 E C 0.379 176.953 176.600 -0.044 0.000 0.998 97 E CA 1.512 57.894 56.400 -0.031 0.000 0.818 97 E CB 0.610 30.316 29.700 0.010 0.000 0.741 97 E HN -0.121 8.221 8.360 -0.012 0.010 0.477 98 V N -6.441 113.441 119.914 -0.053 0.000 2.637 98 V HA 0.192 4.278 4.120 -0.057 0.000 0.274 98 V C -2.057 173.999 176.094 -0.062 0.000 1.004 98 V CA -0.949 61.316 62.300 -0.057 0.000 0.894 98 V CB 0.880 32.670 31.823 -0.054 0.000 1.046 98 V HN -0.224 7.775 8.190 -0.054 0.159 0.467 99 S N 4.358 120.014 115.700 -0.074 0.000 2.786 99 S HA 0.285 4.712 4.470 -0.071 0.000 0.302 99 S C 1.116 175.626 174.600 -0.151 0.000 1.080 99 S CA -2.067 56.080 58.200 -0.089 0.000 0.925 99 S CB 2.849 66.007 63.200 -0.069 0.000 1.325 99 S HN -0.232 8.031 8.310 -0.077 0.000 0.576 100 G N -0.117 108.551 108.800 -0.221 0.000 2.606 100 G HA2 -0.394 3.727 3.960 -0.318 0.000 0.223 100 G HA3 -0.394 3.489 3.960 -0.582 -0.272 0.223 100 G C 1.430 176.093 174.900 -0.396 0.000 1.106 100 G CA 2.554 47.419 45.100 -0.391 0.000 0.745 100 G HN 0.486 8.664 8.290 -0.188 0.000 0.597 101 D N 0.321 120.549 120.400 -0.287 0.000 2.120 101 D HA -0.368 4.121 4.640 -0.251 0.000 0.191 101 D C 1.993 178.206 176.300 -0.146 0.000 0.994 101 D CA 4.131 58.006 54.000 -0.209 0.000 0.838 101 D CB -0.155 40.565 40.800 -0.133 0.000 0.976 101 D HN -0.300 7.891 8.370 -0.242 0.034 0.447 102 I N -0.718 119.787 120.570 -0.108 0.000 2.400 102 I HA -0.275 3.860 4.170 -0.059 0.000 0.248 102 I C 1.164 177.240 176.117 -0.068 0.000 1.109 102 I CA 2.160 63.417 61.300 -0.072 0.000 1.425 102 I CB 0.467 38.433 38.000 -0.055 0.000 1.094 102 I HN -0.751 7.394 8.210 -0.108 0.000 0.425 103 L N -0.769 120.402 121.223 -0.088 0.000 1.956 103 L HA -0.476 3.830 4.340 -0.057 0.000 0.216 103 L C 1.739 178.578 176.870 -0.052 0.000 1.073 103 L CA 4.263 59.058 54.840 -0.075 0.000 0.762 103 L CB -1.696 40.304 42.059 -0.097 0.000 0.889 103 L HN 0.521 8.689 8.230 -0.104 0.000 0.433 104 D N -2.820 117.531 120.400 -0.082 0.000 2.178 104 D HA -0.313 4.344 4.640 0.072 0.026 0.201 104 D C 2.213 178.537 176.300 0.040 0.000 0.980 104 D CA 2.885 56.889 54.000 0.007 0.000 0.842 104 D CB -0.485 40.287 40.800 -0.047 0.000 0.948 104 D HN -0.274 7.877 8.370 -0.160 0.123 0.472 105 M N -0.547 119.046 119.600 -0.011 0.000 2.082 105 M HA -0.434 4.063 4.480 0.028 0.000 0.258 105 M C 1.815 178.137 176.300 0.037 0.000 1.071 105 M CA 3.328 58.635 55.300 0.012 0.000 1.103 105 M CB 0.074 32.665 32.600 -0.014 0.000 1.307 105 M HN -0.791 7.344 8.290 -0.059 0.120 0.409 106 L N -3.279 117.959 121.223 0.025 0.000 2.221 106 L HA -0.017 4.348 4.340 0.042 0.000 0.202 106 L C 2.053 178.963 176.870 0.068 0.000 1.074 106 L CA 2.484 57.346 54.840 0.036 0.000 0.795 106 L CB 0.421 42.487 42.059 0.012 0.000 0.960 106 L HN -0.545 7.688 8.230 0.006 0.000 0.458 107 L N -1.178 120.080 121.223 0.059 0.000 2.622 107 L HA -0.148 4.259 4.340 0.112 0.000 0.233 107 L C 1.629 178.592 176.870 0.155 0.000 1.156 107 L CA 0.699 55.594 54.840 0.091 0.000 0.866 107 L CB -1.855 40.219 42.059 0.024 0.000 0.980 107 L HN 0.602 8.759 8.230 0.029 0.090 0.448 108 T N 2.503 117.146 114.554 0.149 0.000 2.792 108 T HA -0.439 4.009 4.350 0.186 0.014 0.268 108 T C 1.510 176.322 174.700 0.187 0.000 1.059 108 T CA 4.206 66.408 62.100 0.170 0.000 1.136 108 T CB -0.603 68.353 68.868 0.147 0.000 0.846 108 T HN -0.158 8.045 8.240 0.116 0.107 0.489 109 F N 0.870 120.863 119.950 0.073 0.000 2.225 109 F HA -0.239 4.328 4.527 0.066 0.000 0.302 109 F C 0.133 175.994 175.800 0.101 0.000 1.068 109 F CA 1.926 59.971 58.000 0.074 0.000 1.327 109 F CB 0.679 39.716 39.000 0.063 0.000 1.043 109 F HN -0.743 7.698 8.300 0.329 0.056 0.506 110 T N 0.071 114.695 114.554 0.116 0.000 3.751 110 T HA 0.163 4.505 4.350 -0.013 0.000 0.240 110 T C -2.398 172.419 174.700 0.195 0.000 1.004 110 T CA -1.447 60.717 62.100 0.107 0.000 1.645 110 T CB -0.309 68.712 68.868 0.256 0.000 0.763 110 T HN 0.015 8.224 8.240 0.213 0.158 0.625 111 D N 4.171 124.684 120.400 0.189 0.000 2.300 111 D HA -0.267 4.537 4.640 0.274 0.000 0.235 111 D C 1.959 178.490 176.300 0.384 0.000 1.338 111 D CA 0.179 54.359 54.000 0.300 0.000 0.903 111 D CB 0.230 41.234 40.800 0.340 0.000 1.180 111 D HN -0.625 7.830 8.370 0.140 0.000 0.485 112 F N -3.104 116.934 119.950 0.147 0.000 2.494 112 F HA -0.338 4.299 4.527 0.184 0.000 0.298 112 F C 1.324 177.215 175.800 0.152 0.000 1.106 112 F CA 1.196 59.293 58.000 0.162 0.000 1.452 112 F CB -0.685 38.415 39.000 0.166 0.000 1.085 112 F HN 0.055 8.912 8.300 0.838 -0.054 0.569 113 M N 1.609 121.089 119.600 -0.200 0.000 2.204 113 M HA -0.571 3.408 4.480 -0.836 0.000 0.255 113 M C 1.317 177.478 176.300 -0.233 0.000 1.073 113 M CA 3.683 58.734 55.300 -0.416 0.000 1.084 113 M CB -0.588 31.917 32.600 -0.159 0.000 1.289 113 M HN -0.179 8.299 8.290 0.244 -0.041 0.419 114 A N -2.531 120.273 122.820 -0.026 0.000 1.855 114 A HA -0.183 4.087 4.320 -0.084 0.000 0.213 114 A C 1.811 179.398 177.584 0.006 0.000 1.195 114 A CA 2.621 54.638 52.037 -0.033 0.000 0.610 114 A CB -0.910 18.062 19.000 -0.046 0.000 0.837 114 A HN -0.630 7.564 8.150 0.074 0.000 0.444 115 F N -2.090 117.863 119.950 0.005 0.000 2.025 115 F HA -0.462 4.116 4.527 0.085 0.000 0.297 115 F C 1.845 177.707 175.800 0.103 0.000 1.132 115 F CA 4.291 62.327 58.000 0.061 0.000 1.191 115 F CB -0.479 38.551 39.000 0.050 0.000 0.963 115 F HN -0.618 8.028 8.300 0.575 0.000 0.481 116 K N -0.863 119.696 120.400 0.265 0.000 2.103 116 K HA -0.372 4.157 4.320 0.347 0.000 0.207 116 K C 2.661 179.306 176.600 0.075 0.000 1.048 116 K CA 2.839 59.241 56.287 0.192 0.000 0.930 116 K CB -0.976 31.573 32.500 0.082 0.000 0.716 116 K HN 0.352 8.648 8.250 0.285 0.125 0.444 117 E N -0.113 120.054 120.200 -0.056 0.000 2.055 117 E HA -0.323 3.958 4.350 -0.115 0.000 0.209 117 E C 2.557 179.159 176.600 0.002 0.000 1.036 117 E CA 2.990 59.347 56.400 -0.072 0.000 0.849 117 E CB -0.473 29.168 29.700 -0.098 0.000 0.767 117 E HN -0.596 7.605 8.360 -0.104 0.096 0.461 118 M N -1.690 117.943 119.600 0.056 0.000 2.216 118 M HA -0.210 4.290 4.480 0.034 0.000 0.264 118 M C 2.081 178.508 176.300 0.211 0.000 1.080 118 M CA 3.325 58.686 55.300 0.103 0.000 1.153 118 M CB 0.249 32.913 32.600 0.106 0.000 1.356 118 M HN -0.701 7.619 8.290 0.049 0.000 0.432 119 F N -0.039 119.981 119.950 0.117 0.000 2.025 119 F HA -0.467 4.158 4.527 0.162 0.000 0.297 119 F C 1.306 177.196 175.800 0.150 0.000 1.132 119 F CA 5.078 63.169 58.000 0.150 0.000 1.191 119 F CB 0.105 39.205 39.000 0.167 0.000 0.963 119 F HN 0.541 9.062 8.300 0.368 0.000 0.481 120 T N -0.046 114.732 114.554 0.374 0.000 2.684 120 T HA -0.475 4.058 4.350 0.304 0.000 0.267 120 T C 1.853 176.618 174.700 0.108 0.000 1.036 120 T CA 4.878 67.126 62.100 0.246 0.000 1.148 120 T CB -0.674 68.316 68.868 0.203 0.000 0.863 120 T HN 0.089 8.442 8.240 0.405 0.130 0.436 121 D N 1.937 122.362 120.400 0.041 0.000 2.133 121 D HA -0.286 4.314 4.640 -0.068 0.000 0.192 121 D C 2.340 178.564 176.300 -0.128 0.000 1.001 121 D CA 3.579 57.532 54.000 -0.080 0.000 0.844 121 D CB -0.471 40.230 40.800 -0.165 0.000 0.944 121 D HN -0.566 7.843 8.370 0.064 0.000 0.447 122 Y N -0.959 119.302 120.300 -0.065 0.000 2.153 122 Y HA -0.268 4.233 4.550 -0.082 0.000 0.289 122 Y C 2.047 177.888 175.900 -0.098 0.000 1.119 122 Y CA 3.633 61.669 58.100 -0.107 0.000 1.116 122 Y CB 0.155 38.506 38.460 -0.181 0.000 1.004 122 Y HN -0.389 7.936 8.280 0.081 0.004 0.501 123 R N -0.506 120.016 120.500 0.037 0.000 2.097 123 R HA -0.536 3.800 4.340 -0.006 0.000 0.236 123 R C 2.171 178.528 176.300 0.096 0.000 1.135 123 R CA 3.155 59.272 56.100 0.027 0.000 0.934 123 R CB -0.431 29.900 30.300 0.051 0.000 0.846 123 R HN 0.466 8.726 8.270 -0.016 0.000 0.431 124 A N -2.469 120.411 122.820 0.098 0.000 1.841 124 A HA -0.258 4.117 4.320 0.092 0.000 0.216 124 A C 2.332 179.945 177.584 0.049 0.000 1.199 124 A CA 3.007 55.091 52.037 0.078 0.000 0.621 124 A CB -1.070 17.970 19.000 0.065 0.000 0.835 124 A HN 0.431 8.527 8.150 0.107 0.118 0.445 125 E N -1.772 118.440 120.200 0.020 0.000 2.284 125 E HA -0.357 3.992 4.350 -0.002 0.000 0.200 125 E C 1.999 178.627 176.600 0.046 0.000 1.008 125 E CA 2.677 59.079 56.400 0.003 0.000 0.829 125 E CB -0.166 29.501 29.700 -0.055 0.000 0.744 125 E HN -0.372 7.992 8.360 0.006 0.000 0.491 126 K N -1.797 118.653 120.400 0.083 0.000 2.044 126 K HA -0.180 4.242 4.320 0.170 0.000 0.204 126 K C 2.176 178.865 176.600 0.148 0.000 1.049 126 K CA 2.223 58.599 56.287 0.148 0.000 0.945 126 K CB -0.097 32.493 32.500 0.149 0.000 0.724 126 K HN -0.293 7.842 8.250 0.077 0.161 0.440 127 E N -3.343 116.918 120.200 0.103 0.000 2.409 127 E HA -0.127 4.263 4.350 0.066 0.000 0.198 127 E C 0.652 177.259 176.600 0.013 0.000 1.024 127 E CA 1.004 57.442 56.400 0.064 0.000 0.861 127 E CB 0.707 30.450 29.700 0.072 0.000 0.788 127 E HN -0.045 8.307 8.360 0.102 0.069 0.521 128 G N -1.726 107.088 108.800 0.022 0.000 2.337 128 G HA2 -0.226 3.737 3.960 0.005 0.000 0.134 128 G HA3 -0.226 3.710 3.960 -0.041 0.000 0.134 128 G C -0.706 174.186 174.900 -0.014 0.000 1.052 128 G CA -0.389 44.706 45.100 -0.008 0.000 0.737 128 G HN -0.248 7.906 8.290 0.046 0.164 0.485 129 R N -0.047 120.453 120.500 0.000 0.000 2.168 129 R HA -0.334 4.004 4.340 -0.003 0.000 0.242 129 R C 0.729 177.018 176.300 -0.018 0.000 1.123 129 R CA 2.375 58.471 56.100 -0.006 0.000 0.928 129 R CB 0.234 30.532 30.300 -0.004 0.000 0.873 129 R HN 0.110 8.299 8.270 0.014 0.090 0.434 130 G N 0.000 108.789 108.800 -0.019 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 130 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 130 G HN 0.000 8.281 8.290 -0.016 0.000 0.925