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 2k2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTEIHGDSTK ATLEEGQQLT LTFISTKLDV AVGScHSLVA NFLDGFLKFQ DATA SEQUENCE TGSNSAFDVV EVEEPAGPAV LTIGLGHKGR LAVVLDYTRL NAALGSAAYV DATA SEQUENCE VEDSGcSSSE EVSFQGVGSG ATLVVTTLGE SPTAVS 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 K HA 0.000 4.301 4.320 -0.031 0.000 0.191 1 K C 0.000 176.580 176.600 -0.033 0.000 0.988 1 K CA 0.000 56.270 56.287 -0.027 0.000 0.838 1 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 2 T N 8.823 123.346 114.554 -0.051 0.000 2.875 2 T HA 0.149 4.476 4.350 -0.038 0.000 0.307 2 T C -1.149 173.492 174.700 -0.099 0.000 1.013 2 T CA 0.221 62.286 62.100 -0.059 0.000 0.970 2 T CB 0.080 68.911 68.868 -0.061 0.000 0.986 2 T HN 0.470 8.676 8.240 -0.057 0.000 0.536 3 E N 8.162 128.303 120.200 -0.098 0.000 2.105 3 E HA -0.000 4.172 4.350 -0.296 0.000 0.285 3 E C -0.254 176.212 176.600 -0.225 0.000 1.055 3 E CA -0.231 56.033 56.400 -0.228 0.000 0.843 3 E CB 0.249 29.857 29.700 -0.153 0.000 1.067 3 E HN 0.378 8.710 8.360 -0.048 0.000 0.398 4 I N 4.730 125.128 120.570 -0.287 0.000 2.260 4 I HA -0.178 3.955 4.170 -0.061 0.000 0.237 4 I C 0.708 176.799 176.117 -0.044 0.000 1.075 4 I CA 0.019 61.240 61.300 -0.132 0.000 1.376 4 I CB 0.082 38.019 38.000 -0.105 0.000 1.107 4 I HN 0.244 8.156 8.210 -0.342 0.093 0.420 5 H N -0.793 118.285 119.070 0.014 0.000 2.672 5 H HA -0.222 4.350 4.556 0.026 0.000 0.325 5 H C -0.973 174.369 175.328 0.022 0.000 1.158 5 H CA 0.406 56.465 56.048 0.019 0.000 1.134 5 H CB -1.372 28.398 29.762 0.012 0.000 1.553 5 H HN 0.023 7.994 8.280 -0.317 0.119 0.419 6 G N -3.242 105.621 108.800 0.106 0.000 2.846 6 G HA2 0.129 4.139 3.960 0.083 0.000 0.299 6 G HA3 0.129 4.127 3.960 0.064 0.000 0.299 6 G C -1.787 173.153 174.900 0.067 0.000 1.242 6 G CA -0.422 44.725 45.100 0.079 0.000 0.800 6 G HN -0.511 7.824 8.290 0.076 0.000 0.538 7 D N -1.742 118.690 120.400 0.054 0.000 2.392 7 D HA 0.132 4.810 4.640 0.064 0.000 0.206 7 D C -1.370 174.956 176.300 0.043 0.000 1.046 7 D CA 1.319 55.350 54.000 0.052 0.000 0.865 7 D CB 1.192 42.017 40.800 0.042 0.000 0.969 7 D HN 0.128 8.527 8.370 0.048 0.000 0.509 8 S N -4.611 111.113 115.700 0.040 0.000 2.567 8 S HA 0.786 5.413 4.470 0.044 -0.130 0.270 8 S C -1.541 173.088 174.600 0.049 0.000 1.152 8 S CA -1.152 57.074 58.200 0.043 0.000 0.835 8 S CB 3.073 66.295 63.200 0.037 0.000 1.115 8 S HN -0.767 7.567 8.310 0.040 0.000 0.459 9 T N -0.511 114.095 114.554 0.086 0.000 2.792 9 T HA 0.255 4.643 4.350 0.065 0.000 0.303 9 T C -2.331 172.493 174.700 0.206 0.000 1.310 9 T CA -1.169 60.989 62.100 0.096 0.000 1.007 9 T CB 2.223 71.102 68.868 0.018 0.000 1.335 9 T HN 0.960 9.161 8.240 0.123 0.113 0.504 10 K N 2.085 122.592 120.400 0.178 0.000 2.482 10 K HA 0.774 5.445 4.320 0.291 -0.177 0.251 10 K C -1.590 175.130 176.600 0.199 0.000 0.936 10 K CA -1.038 55.370 56.287 0.202 0.000 0.791 10 K CB 3.480 36.035 32.500 0.091 0.000 1.213 10 K HN 0.148 8.465 8.250 0.112 0.000 0.428 11 A N 3.723 126.711 122.820 0.282 0.000 2.387 11 A HA 0.459 4.864 4.320 0.141 0.000 0.303 11 A C -2.472 175.193 177.584 0.135 0.000 1.145 11 A CA -1.631 50.539 52.037 0.223 0.000 0.801 11 A CB 3.069 22.282 19.000 0.355 0.000 1.342 11 A HN 1.122 9.346 8.150 0.309 0.112 0.440 12 T N 1.501 116.113 114.554 0.096 0.000 2.770 12 T HA 0.139 4.519 4.350 0.051 0.000 0.297 12 T C -0.961 173.776 174.700 0.061 0.000 0.997 12 T CA 0.108 62.245 62.100 0.061 0.000 0.949 12 T CB 0.412 69.305 68.868 0.042 0.000 0.941 12 T HN 0.104 8.399 8.240 0.092 0.000 0.457 13 L N 6.623 127.877 121.223 0.052 0.000 2.418 13 L HA 0.241 4.616 4.340 0.058 0.000 0.265 13 L C -1.684 175.203 176.870 0.028 0.000 1.143 13 L CA -1.215 53.653 54.840 0.045 0.000 0.809 13 L CB 2.232 44.313 42.059 0.037 0.000 1.124 13 L HN 0.731 8.986 8.230 0.041 0.000 0.456 14 E N 2.552 122.765 120.200 0.021 0.000 2.352 14 E HA 0.194 4.648 4.350 0.012 -0.096 0.280 14 E C -2.001 174.600 176.600 0.003 0.000 0.930 14 E CA -1.282 55.125 56.400 0.012 0.000 0.765 14 E CB 3.248 32.955 29.700 0.011 0.000 1.219 14 E HN 0.252 8.626 8.360 0.023 0.000 0.434 15 E N 7.087 127.286 120.200 -0.001 0.000 2.491 15 E HA -0.442 4.014 4.350 -0.018 -0.117 0.250 15 E C 0.761 177.348 176.600 -0.023 0.000 1.061 15 E CA 1.756 58.148 56.400 -0.013 0.000 0.942 15 E CB -0.693 29.005 29.700 -0.003 0.000 0.957 15 E HN 0.516 8.958 8.360 0.004 -0.080 0.480 16 G N 6.900 115.679 108.800 -0.035 0.000 2.184 16 G HA2 -0.396 3.536 3.960 -0.047 0.000 0.206 16 G HA3 -0.396 3.547 3.960 -0.028 0.000 0.206 16 G C -1.228 173.660 174.900 -0.020 0.000 0.995 16 G CA -0.188 44.892 45.100 -0.033 0.000 0.651 16 G HN 1.103 9.274 8.290 -0.041 0.094 0.511 17 Q N 0.132 119.925 119.800 -0.012 0.000 2.458 17 Q HA 0.277 4.636 4.340 -0.005 -0.022 0.282 17 Q C -2.065 173.938 176.000 0.004 0.000 1.106 17 Q CA -1.299 54.504 55.803 -0.001 0.000 0.814 17 Q CB 4.387 33.130 28.738 0.008 0.000 1.425 17 Q HN 0.210 8.307 8.270 -0.012 0.166 0.437 18 Q N -1.650 118.157 119.800 0.012 0.000 2.416 18 Q HA 0.834 5.392 4.340 0.025 -0.203 0.279 18 Q C -0.958 175.070 176.000 0.047 0.000 1.101 18 Q CA -2.038 53.779 55.803 0.024 0.000 0.830 18 Q CB 4.255 32.999 28.738 0.011 0.000 1.402 18 Q HN 0.718 8.840 8.270 0.009 0.153 0.445 19 L N 0.645 121.918 121.223 0.083 0.000 2.372 19 L HA 0.495 4.979 4.340 0.066 -0.104 0.273 19 L C -0.723 176.203 176.870 0.093 0.000 0.989 19 L CA -0.846 54.062 54.840 0.114 0.000 0.841 19 L CB 1.821 44.038 42.059 0.262 0.000 1.225 19 L HN 0.834 9.065 8.230 0.087 0.051 0.414 20 T N 6.452 121.015 114.554 0.014 0.000 2.795 20 T HA 0.385 4.904 4.350 0.044 -0.144 0.282 20 T C -1.991 172.651 174.700 -0.096 0.000 0.980 20 T CA 0.067 62.164 62.100 -0.004 0.000 1.012 20 T CB 1.466 70.332 68.868 -0.004 0.000 0.936 20 T HN 1.111 9.248 8.240 -0.003 0.102 0.457 21 L N 8.308 129.487 121.223 -0.073 0.000 2.343 21 L HA 0.609 4.971 4.340 -0.219 -0.153 0.278 21 L C -1.836 175.116 176.870 0.136 0.000 0.996 21 L CA -1.242 53.522 54.840 -0.126 0.000 0.831 21 L CB 3.493 45.322 42.059 -0.384 0.000 1.232 21 L HN 1.032 9.159 8.230 0.037 0.125 0.413 22 T N 10.961 125.551 114.554 0.060 0.000 2.875 22 T HA 0.444 4.985 4.350 0.060 -0.156 0.307 22 T C -0.849 173.921 174.700 0.116 0.000 1.013 22 T CA 0.231 62.367 62.100 0.060 0.000 0.970 22 T CB -0.665 68.190 68.868 -0.022 0.000 0.986 22 T HN 0.997 9.134 8.240 -0.026 0.088 0.536 23 F N 4.700 124.625 119.950 -0.042 0.000 2.618 23 F HA 0.555 5.057 4.527 -0.040 0.000 0.332 23 F C -3.097 172.703 175.800 0.000 0.000 1.061 23 F CA -2.824 55.165 58.000 -0.017 0.000 0.974 23 F CB 2.848 41.860 39.000 0.020 0.000 1.310 23 F HN 0.939 9.271 8.300 0.053 0.000 0.491 24 I N -0.171 120.400 120.570 0.002 0.000 2.437 24 I HA 0.343 4.420 4.170 -0.339 -0.111 0.279 24 I C -1.565 174.601 176.117 0.082 0.000 1.028 24 I CA -0.570 60.665 61.300 -0.110 0.000 1.142 24 I CB 0.653 38.623 38.000 -0.050 0.000 1.266 24 I HN -0.168 8.159 8.210 0.196 0.000 0.461 25 S N 4.527 120.283 115.700 0.094 0.000 2.704 25 S HA 0.415 5.046 4.470 0.269 0.000 0.296 25 S C -0.943 173.881 174.600 0.373 0.000 1.138 25 S CA -1.946 56.473 58.200 0.364 0.000 0.875 25 S CB 2.424 66.086 63.200 0.770 0.000 1.151 25 S HN 0.124 8.304 8.310 -0.216 0.000 0.500 26 T N -1.914 112.865 114.554 0.375 0.000 3.058 26 T HA 0.238 4.885 4.350 0.494 0.000 0.278 26 T C -0.616 174.212 174.700 0.213 0.000 0.974 26 T CA -0.638 61.672 62.100 0.351 0.000 0.893 26 T CB 1.048 70.006 68.868 0.150 0.000 1.138 26 T HN 0.593 9.003 8.240 0.283 0.000 0.529 27 K N 1.847 122.316 120.400 0.115 0.000 2.911 27 K HA 0.483 4.912 4.320 -0.323 -0.303 0.239 27 K C -2.081 174.466 176.600 -0.089 0.000 1.371 27 K CA 0.133 56.348 56.287 -0.120 0.000 0.872 27 K CB 1.048 33.492 32.500 -0.093 0.000 1.322 27 K HN -0.483 7.907 8.250 0.234 0.000 0.527 28 L N 3.857 125.012 121.223 -0.114 0.000 2.305 28 L HA 0.265 4.600 4.340 -0.007 0.000 0.281 28 L C -2.602 174.189 176.870 -0.133 0.000 1.085 28 L CA -0.273 54.538 54.840 -0.050 0.000 0.813 28 L CB 2.841 44.927 42.059 0.044 0.000 1.157 28 L HN -0.363 7.689 8.230 -0.297 0.000 0.436 29 D N 4.992 125.333 120.400 -0.099 0.000 2.502 29 D HA 0.704 5.473 4.640 -0.092 -0.184 0.249 29 D C -1.349 174.898 176.300 -0.089 0.000 1.092 29 D CA -1.406 52.540 54.000 -0.089 0.000 0.839 29 D CB 2.345 43.100 40.800 -0.075 0.000 1.264 29 D HN 0.269 8.594 8.370 -0.075 0.000 0.511 30 V N -2.749 117.101 119.914 -0.108 0.000 3.040 30 V HA 0.811 4.914 4.120 -0.156 -0.077 0.312 30 V C -3.069 172.913 176.094 -0.187 0.000 1.115 30 V CA -3.298 58.895 62.300 -0.179 0.000 0.998 30 V CB 4.011 35.660 31.823 -0.290 0.000 1.042 30 V HN 0.417 8.557 8.190 -0.084 0.000 0.433 31 A N 2.026 124.724 122.820 -0.203 0.000 2.486 31 A HA 0.841 5.225 4.320 -0.182 -0.173 0.300 31 A C -2.170 175.319 177.584 -0.159 0.000 1.048 31 A CA -1.611 50.331 52.037 -0.157 0.000 0.696 31 A CB 3.878 22.831 19.000 -0.078 0.000 1.278 31 A HN 0.439 8.451 8.150 -0.230 0.000 0.405 32 V N 1.112 120.974 119.914 -0.087 0.000 2.435 32 V HA 0.249 4.422 4.120 -0.101 -0.114 0.290 32 V C 1.061 177.147 176.094 -0.012 0.000 1.030 32 V CA -2.219 60.056 62.300 -0.041 0.000 0.881 32 V CB 1.750 33.612 31.823 0.066 0.000 0.983 32 V HN 0.882 8.922 8.190 -0.054 0.118 0.445 33 G N 6.980 115.768 108.800 -0.020 0.000 3.003 33 G HA2 -0.105 3.849 3.960 -0.010 0.000 0.266 33 G HA3 -0.105 3.879 3.960 -0.010 -0.029 0.266 33 G C -1.068 173.833 174.900 0.003 0.000 0.755 33 G CA 1.188 46.283 45.100 -0.009 0.000 2.061 33 G HN 1.041 9.172 8.290 -0.035 0.138 0.599 34 S N 2.472 118.178 115.700 0.010 0.000 6.372 34 S HA 0.054 4.528 4.470 0.007 0.000 0.097 34 S C -2.135 172.474 174.600 0.015 0.000 1.206 34 S CA 1.231 59.438 58.200 0.011 0.000 1.380 34 S CB 0.796 64.004 63.200 0.012 0.000 1.932 34 S HN 0.261 8.499 8.310 0.012 0.079 0.560 35 c N 0.666 119.285 118.600 0.031 0.000 2.968 35 c HA 0.330 4.917 4.570 0.029 0.000 0.389 35 c C -2.773 171.388 174.090 0.119 0.000 1.068 35 c CA -1.439 54.915 56.329 0.042 0.000 1.272 35 c CB 0.444 42.964 42.510 0.018 0.000 1.711 35 c HN -0.407 7.845 8.230 0.037 0.000 0.501 36 H N 4.661 123.714 119.070 -0.028 0.000 3.120 36 H HA 0.217 4.886 4.556 -0.012 -0.120 0.314 36 H C -2.512 172.803 175.328 -0.021 0.000 1.151 36 H CA -0.002 56.039 56.048 -0.012 0.000 1.404 36 H CB 3.049 32.820 29.762 0.016 0.000 2.031 36 H HN 0.407 8.739 8.280 0.085 0.000 0.513 37 S N 5.005 120.590 115.700 -0.192 0.000 2.537 37 S HA 1.003 5.531 4.470 -0.240 -0.202 0.270 37 S C -2.206 172.346 174.600 -0.081 0.000 1.142 37 S CA -0.774 57.315 58.200 -0.186 0.000 0.870 37 S CB 3.444 66.622 63.200 -0.036 0.000 1.112 37 S HN 0.519 8.799 8.310 -0.051 0.000 0.466 38 L N -3.958 117.309 121.223 0.074 0.000 2.568 38 L HA 0.665 5.425 4.340 0.588 -0.068 0.257 38 L C -2.402 174.560 176.870 0.153 0.000 1.024 38 L CA -0.523 54.481 54.840 0.274 0.000 0.854 38 L CB 3.706 45.894 42.059 0.215 0.000 1.460 38 L HN 1.005 9.227 8.230 -0.013 0.000 0.409 39 V N -2.528 117.438 119.914 0.087 0.000 2.447 39 V HA 0.489 4.697 4.120 -0.129 -0.166 0.292 39 V C -1.338 174.623 176.094 -0.222 0.000 1.021 39 V CA -1.726 60.499 62.300 -0.125 0.000 0.850 39 V CB 2.741 34.416 31.823 -0.246 0.000 1.005 39 V HN 1.147 9.332 8.190 0.206 0.128 0.426 40 A N 7.332 129.942 122.820 -0.350 0.000 2.805 40 A HA 0.235 4.270 4.320 -0.476 0.000 0.301 40 A C -1.035 175.983 177.584 -0.943 0.000 1.557 40 A CA -0.948 50.668 52.037 -0.702 0.000 1.254 40 A CB -0.397 17.994 19.000 -1.015 0.000 1.114 40 A HN 1.165 9.034 8.150 -0.289 0.108 0.553 41 N N 7.395 125.611 118.700 -0.807 0.000 3.103 41 N HA 0.009 4.389 4.740 -0.599 0.000 0.305 41 N C -0.056 175.118 175.510 -0.560 0.000 1.232 41 N CA -0.060 52.492 53.050 -0.829 0.000 1.190 41 N CB -1.378 36.141 38.487 -1.613 0.000 1.461 41 N HN -0.113 7.798 8.380 -0.751 0.019 0.538 42 F N 1.712 121.511 119.950 -0.252 0.000 2.095 42 F HA -0.430 3.935 4.527 -0.270 0.000 0.298 42 F C 1.566 177.267 175.800 -0.165 0.000 1.104 42 F CA 2.782 60.656 58.000 -0.210 0.000 1.232 42 F CB -0.381 38.539 39.000 -0.134 0.000 0.987 42 F HN 0.207 8.059 8.300 -0.652 0.057 0.475 43 L N -2.427 118.829 121.223 0.056 0.000 1.989 43 L HA -0.462 3.909 4.340 0.051 0.000 0.211 43 L C 1.936 178.818 176.870 0.020 0.000 1.071 43 L CA 2.960 57.819 54.840 0.031 0.000 0.749 43 L CB -0.467 41.602 42.059 0.016 0.000 0.890 43 L HN -0.461 7.791 8.230 0.037 0.000 0.431 44 D N -4.133 116.260 120.400 -0.011 0.000 2.310 44 D HA -0.203 4.499 4.640 0.104 0.000 0.212 44 D C 0.818 177.207 176.300 0.148 0.000 0.965 44 D CA 0.867 54.928 54.000 0.101 0.000 0.879 44 D CB 0.326 41.271 40.800 0.242 0.000 0.921 44 D HN -0.216 8.097 8.370 -0.095 0.000 0.510 45 G N -0.874 107.954 108.800 0.046 0.000 2.248 45 G HA2 -0.362 3.696 3.960 -0.001 0.000 0.252 45 G HA3 -0.362 3.651 3.960 0.088 0.000 0.252 45 G C -1.491 173.507 174.900 0.163 0.000 1.085 45 G CA 0.026 45.165 45.100 0.065 0.000 0.845 45 G HN -0.266 7.834 8.290 -0.049 0.161 0.494 46 F N -4.278 115.667 119.950 -0.008 0.000 2.641 46 F HA 0.633 5.372 4.527 0.027 -0.197 0.308 46 F C -3.230 172.568 175.800 -0.003 0.000 1.105 46 F CA -2.176 55.828 58.000 0.006 0.000 0.964 46 F CB 2.936 41.938 39.000 0.004 0.000 1.294 46 F HN -0.033 8.108 8.300 -0.264 0.000 0.442 47 L N 2.201 123.559 121.223 0.226 0.000 2.294 47 L HA 0.410 4.701 4.340 -0.082 0.000 0.283 47 L C -1.499 175.585 176.870 0.357 0.000 1.015 47 L CA -0.880 54.056 54.840 0.160 0.000 0.831 47 L CB 3.012 45.213 42.059 0.237 0.000 1.217 47 L HN 0.897 9.198 8.230 0.338 0.131 0.420 48 K N 6.998 127.569 120.400 0.285 0.000 2.185 48 K HA 1.084 5.828 4.320 0.324 -0.230 0.269 48 K C -1.340 175.537 176.600 0.462 0.000 0.987 48 K CA -1.760 54.735 56.287 0.346 0.000 0.865 48 K CB 2.601 35.263 32.500 0.269 0.000 1.090 48 K HN 0.831 9.125 8.250 0.074 0.000 0.450 49 F N 1.621 121.703 119.950 0.220 0.000 2.608 49 F HA 0.787 5.593 4.527 0.286 -0.108 0.309 49 F C -3.283 172.369 175.800 -0.248 0.000 1.103 49 F CA -2.167 55.854 58.000 0.036 0.000 0.954 49 F CB 3.229 41.961 39.000 -0.448 0.000 1.267 49 F HN 0.727 9.041 8.300 -0.102 -0.076 0.444 50 Q N 0.739 120.191 119.800 -0.580 0.000 2.416 50 Q HA 0.588 4.542 4.340 -0.643 0.000 0.279 50 Q C -1.076 174.815 176.000 -0.182 0.000 1.101 50 Q CA -2.063 53.310 55.803 -0.717 0.000 0.830 50 Q CB 4.258 32.175 28.738 -1.368 0.000 1.402 50 Q HN 1.110 9.007 8.270 -0.421 0.120 0.445 51 T N -1.415 113.056 114.554 -0.139 0.000 2.963 51 T HA 0.297 4.705 4.350 0.097 0.000 0.328 51 T C -0.749 173.916 174.700 -0.057 0.000 1.048 51 T CA -0.941 61.159 62.100 -0.001 0.000 1.033 51 T CB 0.514 69.408 68.868 0.043 0.000 1.010 51 T HN 0.301 8.405 8.240 -0.227 0.000 0.469 52 G N 5.486 114.256 108.800 -0.049 0.000 2.346 52 G HA2 -0.108 3.835 3.960 -0.027 0.000 0.294 52 G HA3 -0.108 3.815 3.960 -0.062 0.000 0.294 52 G C -1.640 173.225 174.900 -0.059 0.000 1.294 52 G CA -0.498 44.572 45.100 -0.051 0.000 0.962 52 G HN -0.233 8.042 8.290 -0.025 0.000 0.508 53 S N -0.057 115.617 115.700 -0.043 0.000 2.331 53 S HA -0.155 4.299 4.470 -0.026 0.000 0.208 53 S C -0.075 174.501 174.600 -0.039 0.000 1.032 53 S CA 1.849 60.030 58.200 -0.032 0.000 0.991 53 S CB 0.240 63.429 63.200 -0.018 0.000 0.980 53 S HN 0.032 8.320 8.310 -0.037 0.000 0.433 54 N N 1.388 120.067 118.700 -0.034 0.000 2.485 54 N HA 0.029 4.763 4.740 -0.010 0.000 0.243 54 N C -1.339 174.139 175.510 -0.054 0.000 0.987 54 N CA -0.392 52.643 53.050 -0.025 0.000 0.940 54 N CB 0.022 38.505 38.487 -0.007 0.000 1.122 54 N HN -0.095 8.266 8.380 -0.031 0.000 0.509 55 S N 5.113 120.757 115.700 -0.094 0.000 2.570 55 S HA 0.165 4.581 4.470 -0.090 0.000 0.270 55 S C -1.757 172.754 174.600 -0.147 0.000 1.149 55 S CA -0.618 57.498 58.200 -0.140 0.000 0.837 55 S CB 3.514 66.590 63.200 -0.206 0.000 1.124 55 S HN -0.042 8.216 8.310 -0.087 0.000 0.465 56 A N 2.302 125.056 122.820 -0.110 0.000 2.363 56 A HA 0.168 4.565 4.320 0.129 0.000 0.270 56 A C -0.799 176.703 177.584 -0.137 0.000 1.121 56 A CA -0.215 51.806 52.037 -0.026 0.000 0.800 56 A CB 0.768 19.745 19.000 -0.038 0.000 1.052 56 A HN 0.144 8.227 8.150 -0.112 0.000 0.493 57 F N 1.065 120.898 119.950 -0.194 0.000 2.411 57 F HA 0.076 4.504 4.527 -0.410 -0.147 0.350 57 F C 0.071 175.638 175.800 -0.389 0.000 1.114 57 F CA -1.215 56.603 58.000 -0.302 0.000 1.135 57 F CB 0.796 39.701 39.000 -0.158 0.000 1.120 57 F HN 0.158 8.754 8.300 0.493 0.000 0.495 58 D N 3.944 123.977 120.400 -0.613 0.000 2.339 58 D HA 0.075 4.563 4.640 -0.254 0.000 0.245 58 D C -1.243 174.948 176.300 -0.182 0.000 1.115 58 D CA -0.152 53.560 54.000 -0.481 0.000 0.917 58 D CB 2.337 42.735 40.800 -0.671 0.000 1.192 58 D HN 0.368 8.061 8.370 -1.128 0.000 0.428 59 V N 1.460 121.382 119.914 0.013 0.000 2.459 59 V HA 0.680 5.168 4.120 0.299 -0.189 0.295 59 V C -0.059 176.178 176.094 0.237 0.000 1.029 59 V CA -2.464 59.944 62.300 0.180 0.000 0.874 59 V CB 1.903 33.769 31.823 0.072 0.000 0.985 59 V HN 0.058 8.232 8.190 -0.026 0.000 0.438 60 V N 6.617 126.727 119.914 0.326 0.000 2.357 60 V HA 0.411 4.671 4.120 0.233 0.000 0.284 60 V C -1.059 175.187 176.094 0.253 0.000 1.018 60 V CA -2.812 59.658 62.300 0.283 0.000 0.841 60 V CB 2.614 34.630 31.823 0.321 0.000 0.991 60 V HN 1.050 9.350 8.190 0.387 0.122 0.437 61 E N 8.431 128.753 120.200 0.204 0.000 2.442 61 E HA -0.164 4.430 4.350 0.227 -0.108 0.262 61 E C -0.838 175.858 176.600 0.161 0.000 1.004 61 E CA 1.517 58.028 56.400 0.185 0.000 0.928 61 E CB 0.387 30.172 29.700 0.141 0.000 0.937 61 E HN 0.271 8.738 8.360 0.178 0.000 0.446 62 V N 3.554 123.529 119.914 0.101 0.000 2.513 62 V HA 0.075 4.204 4.120 0.015 0.000 0.299 62 V C 0.164 176.272 176.094 0.023 0.000 1.035 62 V CA -1.437 60.833 62.300 -0.051 0.000 0.889 62 V CB 1.712 33.369 31.823 -0.276 0.000 0.988 62 V HN 0.689 8.827 8.190 0.128 0.128 0.440 63 E N 8.947 129.253 120.200 0.176 0.000 2.452 63 E HA 0.047 4.490 4.350 0.155 0.000 0.293 63 E C -0.976 175.743 176.600 0.199 0.000 1.535 63 E CA -1.401 55.138 56.400 0.232 0.000 1.816 63 E CB -1.308 28.571 29.700 0.298 0.000 1.494 63 E HN 0.619 9.203 8.360 0.373 0.000 0.464 64 E N -4.356 115.893 120.200 0.081 0.000 2.613 64 E HA -0.364 4.003 4.350 0.028 0.000 0.161 64 E C -2.523 174.123 176.600 0.076 0.000 1.664 64 E CA 0.233 56.668 56.400 0.058 0.000 0.661 64 E CB -2.419 27.321 29.700 0.066 0.000 1.098 64 E HN -0.376 7.908 8.360 0.035 0.097 0.364 65 P HA 0.227 4.957 4.420 0.221 -0.177 0.272 65 P C -1.413 175.862 177.300 -0.041 0.000 1.230 65 P CA -0.299 62.795 63.100 -0.009 0.000 0.788 65 P CB 0.685 32.181 31.700 -0.340 0.000 0.949 66 A N -0.480 122.301 122.820 -0.066 0.000 2.343 66 A HA 0.116 4.416 4.320 -0.034 0.000 0.223 66 A C -0.560 176.963 177.584 -0.102 0.000 1.214 66 A CA 0.244 52.244 52.037 -0.062 0.000 0.900 66 A CB 1.583 20.554 19.000 -0.048 0.000 0.942 66 A HN 0.923 8.938 8.150 -0.066 0.096 0.507 67 G N -2.020 106.660 108.800 -0.201 0.000 3.246 67 G HA2 -0.184 3.907 3.960 -0.190 0.000 0.196 67 G HA3 -0.184 3.697 3.960 -0.132 0.000 0.196 67 G C -2.972 171.708 174.900 -0.368 0.000 2.019 67 G CA 0.194 45.162 45.100 -0.220 0.000 1.385 67 G HN -0.199 7.876 8.290 -0.273 0.051 0.484 68 P HA -0.110 4.247 4.420 -0.321 -0.130 0.258 68 P C -2.215 174.808 177.300 -0.463 0.000 1.172 68 P CA 0.599 63.504 63.100 -0.324 0.000 0.762 68 P CB -0.621 30.960 31.700 -0.199 0.000 0.764 69 A N 4.631 127.047 122.820 -0.674 0.000 2.488 69 A HA 0.976 5.278 4.320 -0.375 -0.208 0.298 69 A C -2.442 174.862 177.584 -0.466 0.000 1.044 69 A CA -1.106 50.526 52.037 -0.675 0.000 0.693 69 A CB 4.792 23.171 19.000 -1.035 0.000 1.272 69 A HN 1.149 8.857 8.150 -0.736 0.000 0.402 70 V N 3.537 123.402 119.914 -0.082 0.000 2.357 70 V HA 0.911 5.336 4.120 0.151 -0.214 0.284 70 V C -1.440 174.812 176.094 0.264 0.000 1.018 70 V CA -2.010 60.350 62.300 0.101 0.000 0.841 70 V CB 2.349 34.184 31.823 0.021 0.000 0.991 70 V HN 0.855 8.924 8.190 -0.065 0.082 0.437 71 L N 9.919 131.397 121.223 0.424 0.000 2.298 71 L HA 1.013 5.807 4.340 0.295 -0.277 0.284 71 L C -1.339 175.670 176.870 0.231 0.000 1.013 71 L CA -1.989 53.068 54.840 0.361 0.000 0.824 71 L CB 2.914 45.241 42.059 0.446 0.000 1.221 71 L HN 1.117 9.532 8.230 0.489 0.108 0.418 72 T N 9.237 123.880 114.554 0.149 0.000 2.829 72 T HA 0.898 5.566 4.350 0.128 -0.241 0.280 72 T C -0.777 173.970 174.700 0.077 0.000 0.999 72 T CA -0.628 61.534 62.100 0.103 0.000 0.983 72 T CB 2.249 71.144 68.868 0.045 0.000 0.968 72 T HN 1.234 9.417 8.240 0.117 0.128 0.446 73 I N 5.986 126.619 120.570 0.104 0.000 2.468 73 I HA 0.576 4.944 4.170 0.014 -0.190 0.285 73 I C -1.394 174.746 176.117 0.038 0.000 1.039 73 I CA -0.943 60.399 61.300 0.069 0.000 1.074 73 I CB 3.547 41.621 38.000 0.124 0.000 1.228 73 I HN 0.818 9.055 8.210 0.131 0.052 0.436 74 G N 6.175 114.970 108.800 -0.009 0.000 2.643 74 G HA2 0.718 4.858 3.960 0.002 0.000 0.305 74 G HA3 0.718 4.666 3.960 -0.021 0.000 0.305 74 G C -3.301 171.580 174.900 -0.032 0.000 1.387 74 G CA -1.180 43.911 45.100 -0.015 0.000 0.982 74 G HN 0.809 9.076 8.290 -0.038 0.000 0.501 75 L N 3.239 124.447 121.223 -0.025 0.000 2.329 75 L HA 0.778 5.262 4.340 -0.033 -0.164 0.279 75 L C -1.569 175.274 176.870 -0.044 0.000 1.014 75 L CA -2.139 52.684 54.840 -0.028 0.000 0.814 75 L CB 3.973 46.024 42.059 -0.013 0.000 1.257 75 L HN -0.371 7.851 8.230 -0.014 0.000 0.424 76 G N 2.615 111.377 108.800 -0.063 0.000 4.110 76 G HA2 0.365 4.331 3.960 -0.142 0.000 0.292 76 G HA3 0.365 4.207 3.960 -0.196 0.000 0.292 76 G C -1.482 173.220 174.900 -0.331 0.000 1.020 76 G CA 0.686 45.684 45.100 -0.169 0.000 0.808 76 G HN 0.831 9.103 8.290 -0.030 0.000 0.474 77 H N -2.299 116.764 119.070 -0.011 0.000 1.785 77 H HA 0.151 4.703 4.556 -0.006 0.000 0.135 77 H C -1.430 173.893 175.328 -0.009 0.000 1.141 77 H CA 1.068 57.111 56.048 -0.009 0.000 1.104 77 H CB 2.925 32.682 29.762 -0.008 0.000 0.672 77 H HN -0.312 7.986 8.280 0.031 0.000 0.274 78 K N -4.907 115.578 120.400 0.142 0.000 2.387 78 K HA -0.006 4.343 4.320 0.047 0.000 0.166 78 K C -0.793 175.831 176.600 0.041 0.000 2.438 78 K CA 0.890 57.217 56.287 0.067 0.000 1.319 78 K CB -0.350 32.182 32.500 0.053 0.000 2.710 78 K HN -0.165 8.182 8.250 0.162 0.000 0.450 79 G N -0.985 107.843 108.800 0.046 0.000 2.784 79 G HA2 0.041 4.002 3.960 0.001 0.000 0.208 79 G HA3 0.041 4.255 3.960 0.008 -0.249 0.208 79 G C 0.404 175.316 174.900 0.020 0.000 1.120 79 G CA -0.692 44.418 45.100 0.016 0.000 0.774 79 G HN 0.155 8.486 8.290 0.069 0.000 0.528 80 R N 4.201 124.744 120.500 0.072 0.000 2.387 80 R HA 0.503 5.130 4.340 0.052 -0.256 0.321 80 R C -1.261 175.051 176.300 0.020 0.000 1.174 80 R CA -0.050 56.098 56.100 0.079 0.000 1.002 80 R CB -1.018 29.411 30.300 0.214 0.000 1.028 80 R HN -0.103 8.240 8.270 0.121 0.000 0.482 81 L N 1.350 122.555 121.223 -0.031 0.000 2.333 81 L HA 1.129 5.611 4.340 -0.061 -0.178 0.269 81 L C -2.285 174.532 176.870 -0.089 0.000 1.010 81 L CA -2.164 52.627 54.840 -0.082 0.000 0.818 81 L CB 3.588 45.543 42.059 -0.174 0.000 1.306 81 L HN 0.415 8.534 8.230 -0.029 0.093 0.430 82 A N -0.230 122.526 122.820 -0.108 0.000 2.356 82 A HA 0.777 5.149 4.320 -0.161 -0.149 0.310 82 A C -2.221 175.229 177.584 -0.224 0.000 1.075 82 A CA -1.597 50.351 52.037 -0.148 0.000 0.746 82 A CB 3.144 22.087 19.000 -0.095 0.000 1.221 82 A HN 1.114 9.096 8.150 -0.091 0.113 0.443 83 V N 5.085 124.724 119.914 -0.458 0.000 2.407 83 V HA 0.867 5.126 4.120 -0.240 -0.283 0.291 83 V C -1.286 174.555 176.094 -0.422 0.000 1.018 83 V CA -1.385 60.608 62.300 -0.513 0.000 0.842 83 V CB 2.777 34.040 31.823 -0.934 0.000 0.996 83 V HN 1.036 8.876 8.190 -0.583 0.000 0.426 84 V N 8.499 128.313 119.914 -0.168 0.000 2.394 84 V HA 0.254 4.424 4.120 -0.088 -0.103 0.282 84 V C -1.870 174.245 176.094 0.035 0.000 1.031 84 V CA -0.383 61.877 62.300 -0.066 0.000 0.881 84 V CB 1.578 33.386 31.823 -0.025 0.000 0.982 84 V HN 0.991 8.995 8.190 -0.103 0.123 0.451 85 L N 8.175 129.455 121.223 0.095 0.000 2.349 85 L HA 1.038 5.824 4.340 0.246 -0.298 0.278 85 L C -2.644 174.351 176.870 0.210 0.000 0.996 85 L CA -2.086 52.891 54.840 0.229 0.000 0.825 85 L CB 3.508 45.780 42.059 0.354 0.000 1.243 85 L HN 1.389 9.544 8.230 0.069 0.117 0.412 86 D N 8.569 129.050 120.400 0.136 0.000 2.440 86 D HA 0.402 5.011 4.640 -0.053 0.000 0.239 86 D C -0.983 175.285 176.300 -0.054 0.000 1.084 86 D CA -0.846 53.152 54.000 -0.004 0.000 0.843 86 D CB 2.214 42.985 40.800 -0.048 0.000 1.097 86 D HN 0.742 9.137 8.370 0.148 0.064 0.531 87 Y N 1.351 121.569 120.300 -0.137 0.000 2.393 87 Y HA 0.915 5.456 4.550 -0.374 -0.216 0.341 87 Y C -0.972 174.807 175.900 -0.201 0.000 0.988 87 Y CA -3.478 54.458 58.100 -0.273 0.000 1.078 87 Y CB 2.243 40.482 38.460 -0.369 0.000 1.203 87 Y HN 1.025 8.980 8.280 -0.543 0.000 0.453 88 T N 6.386 120.851 114.554 -0.148 0.000 2.870 88 T HA -0.030 4.220 4.350 -0.166 0.000 0.300 88 T C -0.385 174.302 174.700 -0.021 0.000 0.989 88 T CA 2.208 64.233 62.100 -0.125 0.000 1.139 88 T CB 0.247 69.044 68.868 -0.118 0.000 0.920 88 T HN 0.972 8.992 8.240 -0.180 0.112 0.537 89 R N 5.971 126.458 120.500 -0.022 0.000 2.486 89 R HA 0.290 4.879 4.340 0.163 -0.151 0.286 89 R C 1.429 177.743 176.300 0.023 0.000 0.999 89 R CA -0.703 55.434 56.100 0.063 0.000 0.993 89 R CB 1.127 31.459 30.300 0.054 0.000 1.084 89 R HN 0.568 8.697 8.270 -0.080 0.094 0.487 90 L N 2.535 123.780 121.223 0.036 0.000 2.465 90 L HA -0.195 4.147 4.340 0.003 0.000 0.224 90 L C 0.648 177.528 176.870 0.016 0.000 1.145 90 L CA 1.941 56.791 54.840 0.017 0.000 0.834 90 L CB -0.373 41.698 42.059 0.020 0.000 0.944 90 L HN 0.791 9.058 8.230 0.062 0.000 0.451 91 N N -1.386 117.329 118.700 0.024 0.000 2.597 91 N HA 0.040 4.790 4.740 0.017 0.000 0.269 91 N C -0.796 174.718 175.510 0.006 0.000 1.204 91 N CA 0.188 53.249 53.050 0.019 0.000 0.947 91 N CB -0.425 38.080 38.487 0.030 0.000 1.258 91 N HN -0.143 8.185 8.380 0.036 0.074 0.508 92 A N -3.514 119.305 122.820 -0.002 0.000 2.860 92 A HA -0.281 4.031 4.320 -0.014 0.000 0.267 92 A C -1.399 176.173 177.584 -0.019 0.000 1.421 92 A CA 0.938 52.968 52.037 -0.011 0.000 0.831 92 A CB -1.503 17.492 19.000 -0.007 0.000 1.041 92 A HN -0.434 7.607 8.150 -0.001 0.108 0.623 93 A N -4.454 118.351 122.820 -0.026 0.000 2.529 93 A HA 0.290 4.584 4.320 -0.044 0.000 0.296 93 A C -2.472 175.068 177.584 -0.074 0.000 1.205 93 A CA -0.430 51.581 52.037 -0.043 0.000 0.671 93 A CB 2.143 21.123 19.000 -0.034 0.000 1.301 93 A HN -0.668 7.450 8.150 -0.020 0.020 0.450 94 L N -0.485 120.671 121.223 -0.112 0.000 2.319 94 L HA 0.414 4.712 4.340 -0.203 -0.080 0.267 94 L C -1.081 175.615 176.870 -0.290 0.000 1.011 94 L CA -1.078 53.644 54.840 -0.197 0.000 0.818 94 L CB 4.577 46.529 42.059 -0.179 0.000 1.316 94 L HN 0.011 8.184 8.230 -0.096 0.000 0.432 95 G N 0.783 109.222 108.800 -0.602 0.000 2.740 95 G HA2 0.320 4.045 3.960 -0.392 0.000 0.296 95 G HA3 0.320 3.741 3.960 -0.899 0.000 0.296 95 G C -3.112 171.144 174.900 -1.073 0.000 1.439 95 G CA 0.087 44.714 45.100 -0.787 0.000 1.066 95 G HN 0.773 8.632 8.290 -0.719 0.000 0.527 96 S N 4.161 119.597 115.700 -0.440 0.000 2.536 96 S HA 0.758 5.200 4.470 -0.233 -0.112 0.298 96 S C -1.126 173.496 174.600 0.036 0.000 1.083 96 S CA -0.772 57.310 58.200 -0.197 0.000 0.995 96 S CB 3.140 66.263 63.200 -0.128 0.000 1.058 96 S HN 0.230 8.379 8.310 -0.269 0.000 0.488 97 A N 2.431 125.347 122.820 0.160 0.000 2.587 97 A HA 0.458 4.865 4.320 0.146 0.000 0.293 97 A C -2.813 174.844 177.584 0.122 0.000 1.087 97 A CA -0.679 51.474 52.037 0.194 0.000 0.692 97 A CB 3.210 22.409 19.000 0.331 0.000 1.291 97 A HN 1.094 9.221 8.150 0.165 0.122 0.407 98 A N -0.758 122.113 122.820 0.084 0.000 2.588 98 A HA 1.034 5.423 4.320 -0.138 -0.152 0.290 98 A C -2.205 175.378 177.584 -0.003 0.000 1.136 98 A CA -0.685 51.325 52.037 -0.044 0.000 0.681 98 A CB 2.914 21.872 19.000 -0.069 0.000 1.282 98 A HN 0.171 8.391 8.150 0.118 0.000 0.421 99 Y N -4.857 115.363 120.300 -0.134 0.000 2.609 99 Y HA 0.388 4.878 4.550 -0.101 0.000 0.336 99 Y C -3.125 172.649 175.900 -0.210 0.000 1.129 99 Y CA -1.552 56.410 58.100 -0.230 0.000 1.040 99 Y CB 1.890 39.966 38.460 -0.640 0.000 1.310 99 Y HN 0.307 8.219 8.280 -0.614 0.000 0.460 100 V N -0.731 119.256 119.914 0.122 0.000 2.789 100 V HA 0.982 5.276 4.120 0.002 -0.172 0.311 100 V C -1.771 174.406 176.094 0.138 0.000 1.073 100 V CA -2.402 59.941 62.300 0.071 0.000 0.921 100 V CB 4.136 35.979 31.823 0.035 0.000 1.009 100 V HN 0.143 8.438 8.190 0.175 0.000 0.426 101 V N 7.216 127.185 119.914 0.092 0.000 2.349 101 V HA 0.232 4.429 4.120 0.130 0.000 0.284 101 V C 0.114 176.238 176.094 0.050 0.000 1.014 101 V CA -1.155 61.200 62.300 0.092 0.000 0.826 101 V CB 1.421 33.291 31.823 0.077 0.000 1.009 101 V HN 1.076 9.171 8.190 0.036 0.116 0.431 102 E N 5.923 126.158 120.200 0.057 0.000 2.153 102 E HA -0.289 4.100 4.350 0.064 0.000 0.194 102 E C -1.069 175.547 176.600 0.026 0.000 0.988 102 E CA 2.823 59.252 56.400 0.047 0.000 0.811 102 E CB 0.568 30.292 29.700 0.040 0.000 0.746 102 E HN 0.331 8.733 8.360 0.069 0.000 0.466 103 D N -6.306 114.103 120.400 0.016 0.000 2.330 103 D HA 0.048 4.607 4.640 0.002 0.082 0.249 103 D C -0.795 175.505 176.300 0.001 0.000 1.306 103 D CA -0.267 53.733 54.000 0.001 0.000 0.956 103 D CB 0.523 41.314 40.800 -0.015 0.000 1.261 103 D HN -0.966 7.418 8.370 0.024 0.000 0.544 104 S N 3.716 119.414 115.700 -0.004 0.000 2.522 104 S HA -0.043 4.427 4.470 -0.001 0.000 0.227 104 S C 0.405 175.000 174.600 -0.007 0.000 0.986 104 S CA 1.378 59.572 58.200 -0.010 0.000 0.929 104 S CB 1.185 64.359 63.200 -0.043 0.000 0.769 104 S HN 0.346 8.479 8.310 -0.004 0.174 0.529 105 G N -0.618 108.178 108.800 -0.007 0.000 2.149 105 G HA2 -0.306 3.746 3.960 -0.009 0.000 0.235 105 G HA3 -0.306 3.648 3.960 -0.009 0.000 0.235 105 G C -0.803 174.095 174.900 -0.003 0.000 1.018 105 G CA 0.408 45.503 45.100 -0.007 0.000 0.728 105 G HN -0.666 7.703 8.290 -0.006 -0.083 0.508 106 c N -2.250 116.351 118.600 0.001 0.000 2.451 106 c HA 0.402 4.974 4.570 0.005 0.000 0.391 106 c C -0.858 173.238 174.090 0.009 0.000 1.286 106 c CA -2.237 54.095 56.329 0.005 0.000 1.935 106 c CB 3.099 45.612 42.510 0.005 0.000 2.188 106 c HN -0.227 8.003 8.230 0.001 0.000 0.523 107 S N 1.545 117.252 115.700 0.011 0.000 2.607 107 S HA 0.285 4.766 4.470 0.018 0.000 0.303 107 S C 0.155 174.764 174.600 0.015 0.000 1.086 107 S CA -1.159 57.049 58.200 0.014 0.000 0.995 107 S CB 2.341 65.547 63.200 0.011 0.000 1.084 107 S HN -0.067 8.248 8.310 0.009 0.000 0.507 108 S N 1.056 116.767 115.700 0.018 0.000 2.561 108 S HA -0.299 4.181 4.470 0.016 0.000 0.294 108 S C -0.297 174.310 174.600 0.012 0.000 1.294 108 S CA 1.238 59.447 58.200 0.016 0.000 1.055 108 S CB 0.261 63.471 63.200 0.016 0.000 0.819 108 S HN 0.007 8.330 8.310 0.021 0.000 0.503 109 S N -2.337 113.370 115.700 0.011 0.000 3.551 109 S HA -0.326 4.344 4.470 0.014 -0.191 0.547 109 S C -1.515 173.092 174.600 0.013 0.000 0.699 109 S CA 0.860 59.067 58.200 0.013 0.000 1.399 109 S CB -0.370 62.837 63.200 0.012 0.000 0.922 109 S HN 0.150 8.529 8.310 0.011 -0.063 0.818 110 E N 0.281 120.488 120.200 0.013 0.000 2.263 110 E HA 0.192 4.548 4.350 0.009 0.000 0.264 110 E C -1.485 175.121 176.600 0.009 0.000 0.923 110 E CA -1.885 54.521 56.400 0.010 0.000 0.802 110 E CB 2.242 31.948 29.700 0.010 0.000 1.228 110 E HN -0.205 8.164 8.360 0.015 0.000 0.417 111 E N 2.002 122.204 120.200 0.003 0.000 2.152 111 E HA 0.262 4.749 4.350 0.016 -0.128 0.285 111 E C -0.679 175.901 176.600 -0.034 0.000 1.043 111 E CA -0.654 55.746 56.400 0.001 0.000 0.839 111 E CB 0.887 30.590 29.700 0.005 0.000 1.069 111 E HN 0.306 8.667 8.360 0.002 0.000 0.399 112 V N 8.919 128.800 119.914 -0.055 0.000 2.383 112 V HA 0.136 4.240 4.120 -0.206 -0.108 0.275 112 V C -1.543 174.377 176.094 -0.291 0.000 1.036 112 V CA -0.704 61.464 62.300 -0.220 0.000 0.889 112 V CB 0.540 32.171 31.823 -0.320 0.000 0.985 112 V HN 1.046 9.133 8.190 0.001 0.103 0.459 113 S N 7.340 122.848 115.700 -0.319 0.000 2.422 113 S HA 0.385 4.944 4.470 -0.044 -0.116 0.308 113 S C -1.262 173.152 174.600 -0.310 0.000 1.097 113 S CA -1.955 56.130 58.200 -0.192 0.000 1.099 113 S CB 0.563 63.706 63.200 -0.094 0.000 0.976 113 S HN 0.848 8.874 8.310 -0.296 0.106 0.471 114 F N 7.695 127.599 119.950 -0.077 0.000 2.391 114 F HA 0.436 4.872 4.527 -0.152 0.000 0.359 114 F C -1.386 174.338 175.800 -0.126 0.000 1.122 114 F CA -0.999 56.919 58.000 -0.136 0.000 1.120 114 F CB 0.651 39.544 39.000 -0.178 0.000 1.142 114 F HN 1.055 9.444 8.300 0.321 0.103 0.483 115 Q N 2.305 122.110 119.800 0.007 0.000 2.372 115 Q HA 0.445 4.798 4.340 0.021 0.000 0.273 115 Q C -0.045 175.942 176.000 -0.022 0.000 1.078 115 Q CA -1.136 54.666 55.803 -0.002 0.000 0.806 115 Q CB 3.949 32.682 28.738 -0.009 0.000 1.332 115 Q HN -0.034 8.210 8.270 -0.044 0.000 0.435 116 G N 1.376 110.182 108.800 0.008 0.000 2.131 116 G HA2 -0.392 3.596 3.960 0.045 0.000 0.223 116 G HA3 -0.392 3.581 3.960 0.021 0.000 0.223 116 G C -0.014 174.942 174.900 0.092 0.000 0.990 116 G CA 1.008 46.130 45.100 0.036 0.000 0.671 116 G HN 0.834 9.136 8.290 0.020 0.000 0.521 117 V N -1.893 118.061 119.914 0.068 0.000 2.913 117 V HA -0.296 3.935 4.120 0.184 0.000 0.260 117 V C 0.775 177.020 176.094 0.251 0.000 1.098 117 V CA 2.128 64.519 62.300 0.152 0.000 1.121 117 V CB -0.435 31.424 31.823 0.060 0.000 0.714 117 V HN -0.610 7.575 8.190 0.036 0.027 0.487 118 G N 0.381 109.277 108.800 0.160 0.000 4.766 118 G HA2 -0.481 3.544 3.960 0.109 0.000 0.314 118 G HA3 -0.481 3.753 3.960 0.162 -0.177 0.314 118 G C -0.899 174.069 174.900 0.114 0.000 1.427 118 G CA 0.647 45.830 45.100 0.138 0.000 1.024 118 G HN -0.514 7.810 8.290 0.118 0.037 0.754 119 S N 0.781 116.555 115.700 0.123 0.000 2.567 119 S HA 0.209 4.753 4.470 0.122 0.000 0.270 119 S C -0.844 173.828 174.600 0.120 0.000 1.152 119 S CA -1.217 57.052 58.200 0.115 0.000 0.835 119 S CB 1.164 64.417 63.200 0.089 0.000 1.115 119 S HN -0.338 8.058 8.310 0.143 0.000 0.459 120 G N 1.802 110.702 108.800 0.168 0.000 2.168 120 G HA2 -0.435 3.704 3.960 0.298 0.000 0.263 120 G HA3 -0.435 3.585 3.960 0.100 0.000 0.263 120 G C -0.999 173.908 174.900 0.012 0.000 0.977 120 G CA 0.536 45.724 45.100 0.146 0.000 0.659 120 G HN 0.459 8.890 8.290 0.236 0.000 0.533 121 A N 0.620 123.449 122.820 0.014 0.000 2.488 121 A HA 0.203 4.775 4.320 0.086 -0.200 0.249 121 A C -0.912 176.570 177.584 -0.170 0.000 1.083 121 A CA 0.009 52.046 52.037 -0.000 0.000 0.768 121 A CB 0.646 19.675 19.000 0.048 0.000 1.017 121 A HN -0.163 7.953 8.150 0.066 0.074 0.496 122 T N 0.765 115.238 114.554 -0.135 0.000 3.032 122 T HA 0.516 4.931 4.350 -0.228 -0.201 0.312 122 T C -2.248 172.359 174.700 -0.156 0.000 1.078 122 T CA -1.194 60.797 62.100 -0.183 0.000 1.028 122 T CB 2.828 71.591 68.868 -0.176 0.000 1.091 122 T HN 0.664 8.754 8.240 -0.051 0.120 0.457 123 L N 5.758 126.875 121.223 -0.177 0.000 2.331 123 L HA 0.858 5.215 4.340 -0.242 -0.162 0.275 123 L C -2.643 174.154 176.870 -0.122 0.000 1.022 123 L CA -1.877 52.840 54.840 -0.204 0.000 0.812 123 L CB 3.547 45.451 42.059 -0.258 0.000 1.257 123 L HN 1.176 9.200 8.230 -0.164 0.107 0.435 124 V N 3.016 122.869 119.914 -0.102 0.000 2.668 124 V HA 0.253 4.343 4.120 -0.050 0.000 0.304 124 V C -2.226 173.847 176.094 -0.035 0.000 1.071 124 V CA -1.514 60.752 62.300 -0.056 0.000 0.894 124 V CB 3.406 35.204 31.823 -0.042 0.000 1.008 124 V HN 1.176 9.176 8.190 -0.126 0.115 0.425 125 V N 8.509 128.412 119.914 -0.018 0.000 2.465 125 V HA 0.335 4.568 4.120 0.012 -0.106 0.279 125 V C -0.588 175.506 176.094 0.001 0.000 1.045 125 V CA -1.553 60.748 62.300 0.002 0.000 0.938 125 V CB 1.785 33.614 31.823 0.012 0.000 0.986 125 V HN 0.482 8.660 8.190 -0.020 0.000 0.467 126 T N 7.867 122.424 114.554 0.006 0.000 2.883 126 T HA 0.526 4.874 4.350 -0.002 0.000 0.284 126 T C -1.494 173.207 174.700 0.002 0.000 1.041 126 T CA -1.915 60.185 62.100 0.001 0.000 1.007 126 T CB 2.282 71.150 68.868 -0.001 0.000 1.220 126 T HN 0.816 8.949 8.240 0.015 0.116 0.552 127 T N -2.273 112.279 114.554 -0.004 0.000 2.943 127 T HA 0.055 4.467 4.350 -0.005 -0.065 0.284 127 T C -0.671 174.022 174.700 -0.012 0.000 1.015 127 T CA -1.761 60.334 62.100 -0.007 0.000 1.042 127 T CB 1.526 70.388 68.868 -0.009 0.000 1.055 127 T HN -0.134 8.102 8.240 -0.006 0.000 0.500 128 L N 1.074 122.286 121.223 -0.018 0.000 2.492 128 L HA -0.104 4.298 4.340 -0.022 -0.075 0.280 128 L C 0.770 177.624 176.870 -0.026 0.000 1.240 128 L CA 1.144 55.968 54.840 -0.026 0.000 0.831 128 L CB 0.781 42.816 42.059 -0.039 0.000 1.100 128 L HN 0.349 8.441 8.230 -0.018 0.128 0.505 129 G N 2.015 110.798 108.800 -0.028 0.000 3.048 129 G HA2 -0.177 3.771 3.960 -0.020 0.000 0.151 129 G HA3 -0.177 3.769 3.960 -0.024 0.000 0.151 129 G C -1.323 173.562 174.900 -0.025 0.000 1.803 129 G CA 0.501 45.586 45.100 -0.024 0.000 1.047 129 G HN -0.078 8.164 8.290 -0.032 0.029 0.513 130 E N -1.539 118.648 120.200 -0.023 0.000 2.378 130 E HA 0.247 4.582 4.350 -0.025 0.000 0.283 130 E C -1.851 174.740 176.600 -0.016 0.000 0.979 130 E CA -0.605 55.782 56.400 -0.020 0.000 0.795 130 E CB 1.292 30.982 29.700 -0.016 0.000 1.221 130 E HN 0.336 8.683 8.360 -0.021 0.000 0.428 131 S N 2.019 117.710 115.700 -0.015 0.000 3.601 131 S HA -0.125 4.342 4.470 -0.006 0.000 0.730 131 S C -2.454 172.143 174.600 -0.005 0.000 0.515 131 S CA -0.253 57.942 58.200 -0.008 0.000 1.463 131 S CB -0.200 62.997 63.200 -0.005 0.000 0.924 131 S HN 0.146 8.445 8.310 -0.018 0.000 1.050 132 P HA 0.189 4.612 4.420 0.004 0.000 0.275 132 P C -1.357 175.953 177.300 0.017 0.000 1.227 132 P CA 0.122 63.227 63.100 0.009 0.000 0.781 132 P CB 0.603 32.314 31.700 0.018 0.000 0.906 133 T N 1.990 116.557 114.554 0.022 0.000 4.391 133 T HA 0.107 4.473 4.350 0.026 0.000 0.384 133 T C -1.646 173.072 174.700 0.030 0.000 1.000 133 T CA 0.593 62.708 62.100 0.025 0.000 1.038 133 T CB 0.636 69.516 68.868 0.019 0.000 1.175 133 T HN -0.057 8.196 8.240 0.022 0.000 0.466 134 A N 6.295 129.136 122.820 0.035 0.000 2.515 134 A HA 0.312 4.658 4.320 0.042 0.000 0.292 134 A C -1.424 176.183 177.584 0.038 0.000 1.065 134 A CA 0.075 52.137 52.037 0.041 0.000 0.641 134 A CB 1.036 20.064 19.000 0.047 0.000 1.306 134 A HN -0.049 8.121 8.150 0.034 0.000 0.441 135 V N -0.941 118.997 119.914 0.040 0.000 3.125 135 V HA 0.071 4.209 4.120 0.028 0.000 0.249 135 V C -0.114 175.997 176.094 0.028 0.000 1.113 135 V CA 0.296 62.615 62.300 0.033 0.000 1.106 135 V CB 0.336 32.180 31.823 0.035 0.000 0.768 135 V HN 0.140 8.358 8.190 0.048 0.000 0.468 136 S N 0.000 115.720 115.700 0.033 0.000 2.498 136 S HA 0.000 4.487 4.470 0.028 0.000 0.327 136 S CA 0.000 58.215 58.200 0.024 0.000 1.107 136 S CB 0.000 63.206 63.200 0.010 0.000 0.593 136 S HN 0.000 8.335 8.310 0.041 0.000 0.517