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 2km2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDGGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKC VAFD 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 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 C N -0.175 119.111 119.300 -0.022 0.000 2.982 2 C HA 0.111 4.559 4.460 -0.020 0.000 0.372 2 C C -1.561 173.434 174.990 0.009 0.000 1.061 2 C CA 0.105 59.111 59.018 -0.020 0.000 1.309 2 C CB 1.168 28.881 27.740 -0.045 0.000 1.766 2 C HN -0.073 8.334 8.230 -0.019 -0.188 0.504 3 G N 5.508 114.319 108.800 0.017 0.000 2.617 3 G HA2 -0.013 3.966 3.960 0.031 0.000 0.305 3 G HA3 -0.013 4.067 3.960 0.104 -0.058 0.305 3 G C -2.237 172.680 174.900 0.028 0.000 1.436 3 G CA -0.023 45.108 45.100 0.050 0.000 1.036 3 G HN -0.297 7.997 8.290 0.006 0.000 0.589 4 L N 1.905 123.137 121.223 0.014 0.000 2.467 4 L HA 0.208 4.542 4.340 -0.010 0.000 0.270 4 L C -0.838 176.028 176.870 -0.007 0.000 1.205 4 L CA 0.758 55.596 54.840 -0.003 0.000 0.828 4 L CB 1.594 43.647 42.059 -0.010 0.000 1.101 4 L HN 0.187 8.423 8.230 0.011 0.000 0.479 5 V N 2.752 122.646 119.914 -0.032 0.000 2.555 5 V HA 0.242 4.311 4.120 -0.085 0.000 0.302 5 V C -0.765 175.267 176.094 -0.103 0.000 1.038 5 V CA -1.006 61.246 62.300 -0.078 0.000 0.887 5 V CB 2.182 33.961 31.823 -0.074 0.000 0.991 5 V HN 0.023 8.195 8.190 -0.029 0.000 0.434 6 A N 7.513 130.243 122.820 -0.151 0.000 2.350 6 A HA 0.637 4.902 4.320 -0.091 0.000 0.318 6 A C -2.287 175.187 177.584 -0.183 0.000 1.132 6 A CA -1.729 50.232 52.037 -0.127 0.000 0.811 6 A CB 2.980 21.929 19.000 -0.084 0.000 1.313 6 A HN 0.975 9.010 8.150 -0.192 0.000 0.454 7 S N -1.263 114.367 115.700 -0.115 0.000 2.625 7 S HA 0.349 4.887 4.470 -0.121 -0.141 0.271 7 S C -0.518 174.053 174.600 -0.049 0.000 1.161 7 S CA -1.124 57.021 58.200 -0.092 0.000 0.820 7 S CB 3.145 66.308 63.200 -0.062 0.000 1.137 7 S HN -0.104 8.156 8.310 -0.083 0.000 0.470 8 N N -0.642 118.044 118.700 -0.023 0.000 2.754 8 N HA -0.328 4.405 4.740 -0.011 0.000 0.248 8 N C -0.699 174.785 175.510 -0.044 0.000 1.093 8 N CA 1.027 54.062 53.050 -0.024 0.000 0.699 8 N CB -1.035 37.434 38.487 -0.029 0.000 1.016 8 N HN 0.233 8.612 8.380 -0.002 0.000 0.552 9 L N -4.499 116.703 121.223 -0.035 0.000 2.591 9 L HA -0.050 4.247 4.340 -0.071 0.000 0.228 9 L C -0.872 175.985 176.870 -0.021 0.000 1.133 9 L CA -0.418 54.400 54.840 -0.037 0.000 0.880 9 L CB 0.235 42.288 42.059 -0.009 0.000 1.033 9 L HN -0.768 7.437 8.230 -0.023 0.011 0.450 10 N N -1.615 117.078 118.700 -0.012 0.000 2.985 10 N HA -0.392 4.409 4.740 0.017 -0.051 0.303 10 N C -1.318 174.225 175.510 0.055 0.000 1.067 10 N CA 1.104 54.160 53.050 0.010 0.000 0.835 10 N CB -0.979 37.504 38.487 -0.008 0.000 0.965 10 N HN -0.355 7.954 8.380 -0.013 0.063 0.616 11 L N 1.387 122.665 121.223 0.091 0.000 2.282 11 L HA 0.231 4.764 4.340 0.321 0.000 0.288 11 L C -0.564 176.412 176.870 0.177 0.000 1.033 11 L CA -0.870 54.092 54.840 0.202 0.000 0.807 11 L CB 2.418 44.591 42.059 0.190 0.000 1.209 11 L HN -0.280 7.929 8.230 0.044 0.047 0.423 12 K N 5.941 126.468 120.400 0.212 0.000 2.106 12 K HA 0.862 5.534 4.320 0.192 -0.237 0.246 12 K C -1.901 174.830 176.600 0.218 0.000 0.987 12 K CA -3.501 52.903 56.287 0.193 0.000 0.904 12 K CB 0.496 33.087 32.500 0.152 0.000 1.071 12 K HN -0.459 8.156 8.250 0.257 -0.211 0.453 13 P HA 0.124 4.956 4.420 0.202 -0.292 0.271 13 P C 0.870 178.220 177.300 0.083 0.000 1.218 13 P CA -0.204 62.987 63.100 0.150 0.000 0.780 13 P CB 0.320 32.071 31.700 0.085 0.000 0.901 14 G N 2.774 111.603 108.800 0.047 0.000 2.157 14 G HA2 -0.446 3.515 3.960 0.002 0.000 0.239 14 G HA3 -0.446 3.527 3.960 0.022 0.000 0.239 14 G C -1.066 173.835 174.900 0.003 0.000 0.982 14 G CA -0.163 44.948 45.100 0.018 0.000 0.650 14 G HN 0.764 9.512 8.290 0.043 -0.433 0.527 15 E N -0.969 119.234 120.200 0.005 0.000 2.227 15 E HA 0.299 4.580 4.350 -0.115 0.000 0.268 15 E C -2.066 174.466 176.600 -0.113 0.000 0.907 15 E CA -1.884 54.462 56.400 -0.092 0.000 0.786 15 E CB 3.305 32.942 29.700 -0.105 0.000 1.191 15 E HN -0.580 7.762 8.360 0.052 0.049 0.411 16 C N 2.438 121.625 119.300 -0.189 0.000 2.355 16 C HA 0.176 4.594 4.460 -0.070 0.000 0.332 16 C C -1.837 173.032 174.990 -0.200 0.000 1.255 16 C CA -0.862 58.074 59.018 -0.137 0.000 1.792 16 C CB 1.794 29.471 27.740 -0.105 0.000 2.300 16 C HN 0.518 8.602 8.230 -0.243 0.000 0.515 17 L N 7.334 128.493 121.223 -0.107 0.000 2.341 17 L HA 0.521 4.781 4.340 -0.134 0.000 0.278 17 L C -2.547 174.297 176.870 -0.044 0.000 1.005 17 L CA -1.051 53.741 54.840 -0.081 0.000 0.818 17 L CB 3.397 45.450 42.059 -0.011 0.000 1.259 17 L HN 0.568 8.766 8.230 -0.054 0.000 0.418 18 R N 6.205 126.687 120.500 -0.031 0.000 2.437 18 R HA 0.459 4.780 4.340 -0.032 0.000 0.310 18 R C -2.447 173.853 176.300 0.001 0.000 0.955 18 R CA -1.375 54.712 56.100 -0.021 0.000 0.851 18 R CB 3.085 33.373 30.300 -0.021 0.000 1.161 18 R HN 0.069 8.323 8.270 -0.026 0.000 0.446 19 V N 6.029 125.940 119.914 -0.005 0.000 2.487 19 V HA 0.318 4.463 4.120 0.042 0.000 0.298 19 V C -1.987 174.140 176.094 0.054 0.000 1.028 19 V CA -1.388 60.930 62.300 0.029 0.000 0.860 19 V CB 2.499 34.333 31.823 0.019 0.000 0.991 19 V HN -0.183 7.989 8.190 -0.030 0.000 0.427 20 R N 7.832 128.375 120.500 0.071 0.000 2.338 20 R HA 0.359 4.749 4.340 0.083 0.000 0.317 20 R C -1.506 174.860 176.300 0.111 0.000 0.968 20 R CA -1.557 54.591 56.100 0.080 0.000 0.849 20 R CB 2.652 32.975 30.300 0.038 0.000 1.128 20 R HN -0.215 8.091 8.270 0.060 0.000 0.448 21 G N 3.526 112.427 108.800 0.169 0.000 2.870 21 G HA2 0.620 4.494 3.960 -0.100 0.000 0.299 21 G HA3 0.620 4.573 3.960 -0.136 -0.075 0.299 21 G C -3.224 171.634 174.900 -0.069 0.000 1.324 21 G CA -0.273 44.811 45.100 -0.026 0.000 0.808 21 G HN -0.277 8.140 8.290 0.212 0.000 0.535 22 E N -1.031 118.979 120.200 -0.317 0.000 2.218 22 E HA 0.351 4.694 4.350 -0.011 0.000 0.263 22 E C -1.356 175.151 176.600 -0.156 0.000 0.879 22 E CA -1.712 54.604 56.400 -0.140 0.000 0.762 22 E CB 3.866 33.492 29.700 -0.124 0.000 1.166 22 E HN 0.803 8.668 8.360 -0.614 0.126 0.415 23 V N 7.272 127.237 119.914 0.084 0.000 2.508 23 V HA -0.106 4.222 4.120 0.346 0.000 0.281 23 V C -0.784 175.388 176.094 0.131 0.000 1.041 23 V CA 0.012 62.447 62.300 0.224 0.000 1.016 23 V CB -0.007 31.965 31.823 0.249 0.000 0.984 23 V HN -0.063 8.200 8.190 0.120 0.000 0.478 24 A N 8.168 131.067 122.820 0.131 0.000 2.521 24 A HA 0.037 4.363 4.320 0.010 0.000 0.237 24 A C -0.886 176.732 177.584 0.057 0.000 1.087 24 A CA -0.096 51.972 52.037 0.052 0.000 0.777 24 A CB -0.971 18.042 19.000 0.021 0.000 1.035 24 A HN 0.721 8.988 8.150 0.194 0.000 0.510 25 P HA -0.105 4.415 4.420 0.006 -0.096 0.226 25 P C -1.214 176.066 177.300 -0.034 0.000 1.153 25 P CA 1.359 64.456 63.100 -0.004 0.000 0.777 25 P CB 0.052 31.744 31.700 -0.013 0.000 0.794 26 D N -1.045 119.336 120.400 -0.032 0.000 3.088 26 D HA 0.041 4.605 4.640 -0.127 0.000 0.310 26 D C -1.359 174.910 176.300 -0.052 0.000 1.351 26 D CA -2.028 51.928 54.000 -0.074 0.000 0.921 26 D CB -0.676 40.090 40.800 -0.057 0.000 1.045 26 D HN -0.196 8.118 8.370 -0.015 0.047 0.504 27 A N 0.597 123.434 122.820 0.029 0.000 2.901 27 A HA -0.194 4.369 4.320 0.404 0.000 0.289 27 A C -0.777 176.950 177.584 0.238 0.000 1.779 27 A CA 1.057 53.289 52.037 0.326 0.000 1.352 27 A CB -1.329 17.949 19.000 0.464 0.000 1.008 27 A HN -0.053 8.039 8.150 -0.002 0.057 0.596 28 K N 2.217 122.638 120.400 0.035 0.000 2.350 28 K HA 0.091 4.628 4.320 0.362 0.000 0.196 28 K C -0.276 176.386 176.600 0.104 0.000 1.084 28 K CA 0.751 57.131 56.287 0.156 0.000 0.967 28 K CB 2.193 34.735 32.500 0.070 0.000 0.950 28 K HN 0.315 8.741 8.250 -0.167 -0.277 0.512 29 S N -1.840 113.690 115.700 -0.283 0.000 2.536 29 S HA 0.485 5.178 4.470 0.115 -0.154 0.271 29 S C -2.013 172.191 174.600 -0.661 0.000 1.134 29 S CA -0.757 57.323 58.200 -0.199 0.000 0.897 29 S CB 2.239 65.377 63.200 -0.103 0.000 1.094 29 S HN 0.018 8.472 8.310 -0.583 -0.494 0.473 30 F N 3.101 123.086 119.950 0.059 0.000 2.588 30 F HA 0.265 4.827 4.527 0.059 0.000 0.310 30 F C -2.470 173.341 175.800 0.018 0.000 1.082 30 F CA -0.503 57.519 58.000 0.036 0.000 0.929 30 F CB 4.746 43.737 39.000 -0.014 0.000 1.254 30 F HN -0.282 8.203 8.300 0.310 0.000 0.455 31 V N 0.746 120.767 119.914 0.178 0.000 2.638 31 V HA 0.537 4.816 4.120 0.032 -0.140 0.306 31 V C -1.817 174.328 176.094 0.085 0.000 1.052 31 V CA -0.874 61.485 62.300 0.099 0.000 0.885 31 V CB 3.314 35.213 31.823 0.126 0.000 0.999 31 V HN 0.014 8.319 8.190 0.192 0.000 0.424 32 L N 5.844 127.071 121.223 0.006 0.000 2.401 32 L HA 0.795 5.352 4.340 0.102 -0.155 0.266 32 L C -2.007 174.961 176.870 0.164 0.000 0.991 32 L CA -1.515 53.378 54.840 0.088 0.000 0.818 32 L CB 3.861 45.985 42.059 0.108 0.000 1.321 32 L HN -0.090 8.027 8.230 -0.188 0.000 0.413 33 N N 0.989 119.818 118.700 0.215 0.000 2.571 33 N HA 0.415 5.474 4.740 0.315 -0.130 0.286 33 N C -1.548 174.121 175.510 0.266 0.000 1.138 33 N CA -0.107 53.119 53.050 0.294 0.000 0.859 33 N CB 3.145 41.850 38.487 0.363 0.000 1.414 33 N HN 0.763 9.146 8.380 0.165 0.095 0.529 34 L N 0.269 121.627 121.223 0.225 0.000 2.342 34 L HA 0.966 5.626 4.340 0.154 -0.227 0.276 34 L C -1.514 175.424 176.870 0.113 0.000 0.997 34 L CA -1.986 52.948 54.840 0.157 0.000 0.838 34 L CB 0.975 43.102 42.059 0.114 0.000 1.224 34 L HN -0.276 8.090 8.230 0.226 0.000 0.416 35 G N 2.420 111.306 108.800 0.144 0.000 3.319 35 G HA2 0.512 4.431 3.960 -0.068 0.000 0.158 35 G HA3 0.512 4.661 3.960 0.059 -0.153 0.158 35 G C -1.358 173.582 174.900 0.068 0.000 1.205 35 G CA 1.023 46.150 45.100 0.045 0.000 1.252 35 G HN 0.772 9.099 8.290 0.265 0.122 0.668 36 K N -1.083 119.352 120.400 0.058 0.000 2.585 36 K HA 0.338 4.778 4.320 0.102 -0.059 0.198 36 K C -0.674 175.938 176.600 0.019 0.000 1.403 36 K CA 0.239 56.564 56.287 0.063 0.000 1.021 36 K CB 2.254 34.766 32.500 0.019 0.000 1.558 36 K HN -0.324 7.935 8.250 0.015 0.000 0.524 37 D N -0.821 119.503 120.400 -0.127 0.000 2.423 37 D HA 0.231 4.702 4.640 -0.281 0.000 0.235 37 D C 0.456 176.407 176.300 -0.582 0.000 1.011 37 D CA -1.095 52.730 54.000 -0.292 0.000 0.963 37 D CB 2.702 43.411 40.800 -0.151 0.000 1.349 37 D HN -0.800 7.511 8.370 -0.097 0.000 0.508 38 S N -0.335 114.956 115.700 -0.682 0.000 2.370 38 S HA -0.331 3.548 4.470 -0.986 0.000 0.226 38 S C 0.572 174.987 174.600 -0.307 0.000 1.033 38 S CA 2.890 60.715 58.200 -0.625 0.000 1.011 38 S CB 0.239 63.226 63.200 -0.356 0.000 0.852 38 S HN 0.372 8.367 8.310 -0.524 0.000 0.457 39 N N -3.818 114.752 118.700 -0.216 0.000 2.336 39 N HA 0.064 4.724 4.740 -0.134 0.000 0.189 39 N C -1.117 174.327 175.510 -0.109 0.000 1.113 39 N CA 0.349 53.314 53.050 -0.142 0.000 0.858 39 N CB -0.084 38.331 38.487 -0.120 0.000 0.970 39 N HN -0.029 8.222 8.380 -0.216 0.000 0.471 40 N N 1.011 119.640 118.700 -0.118 0.000 2.914 40 N HA 0.213 5.121 4.740 -0.026 -0.184 0.304 40 N C -2.350 173.143 175.510 -0.029 0.000 1.727 40 N CA -0.592 52.426 53.050 -0.054 0.000 0.986 40 N CB 0.663 39.122 38.487 -0.048 0.000 1.297 40 N HN -0.457 7.613 8.380 -0.180 0.202 0.490 41 L N -0.049 121.167 121.223 -0.012 0.000 2.312 41 L HA 0.182 4.556 4.340 0.057 0.000 0.281 41 L C 0.600 177.519 176.870 0.081 0.000 1.070 41 L CA -0.623 54.244 54.840 0.046 0.000 0.805 41 L CB 1.335 43.432 42.059 0.064 0.000 1.174 41 L HN -0.303 7.909 8.230 -0.030 0.000 0.434 42 C N 1.016 120.382 119.300 0.109 0.000 2.512 42 C HA 0.064 4.647 4.460 0.206 0.000 0.276 42 C C -0.833 174.261 174.990 0.172 0.000 1.368 42 C CA -0.358 58.776 59.018 0.194 0.000 1.755 42 C CB 1.409 29.308 27.740 0.266 0.000 2.008 42 C HN 0.234 8.515 8.230 0.086 0.000 0.511 43 L N -2.151 119.147 121.223 0.126 0.000 2.431 43 L HA 0.334 4.582 4.340 -0.154 0.000 0.266 43 L C -2.375 174.499 176.870 0.007 0.000 0.978 43 L CA -0.812 54.029 54.840 0.002 0.000 0.822 43 L CB 3.781 45.937 42.059 0.162 0.000 1.310 43 L HN -0.863 7.450 8.230 0.138 0.000 0.409 44 H N 2.745 121.605 119.070 -0.350 0.000 2.782 44 H HA 0.537 5.285 4.556 0.007 -0.187 0.347 44 H C -2.017 173.048 175.328 -0.437 0.000 1.038 44 H CA -1.708 54.216 56.048 -0.207 0.000 1.255 44 H CB 3.611 33.297 29.762 -0.126 0.000 1.623 44 H HN 0.009 8.046 8.280 -0.405 0.000 0.525 45 F N 4.217 123.859 119.950 -0.513 0.000 2.480 45 F HA 0.425 4.939 4.527 -0.211 -0.113 0.329 45 F C -0.994 174.563 175.800 -0.405 0.000 1.091 45 F CA -1.108 56.688 58.000 -0.340 0.000 0.972 45 F CB 3.285 42.150 39.000 -0.224 0.000 1.150 45 F HN -0.443 7.723 8.300 -0.223 0.000 0.467 46 N N 0.323 119.010 118.700 -0.022 0.000 2.700 46 N HA 0.554 5.604 4.740 0.079 -0.263 0.242 46 N C -2.062 173.534 175.510 0.144 0.000 1.541 46 N CA -1.993 51.092 53.050 0.057 0.000 0.764 46 N CB 3.333 41.870 38.487 0.083 0.000 1.319 46 N HN -0.173 8.227 8.380 0.035 0.000 0.518 47 P HA 0.211 4.885 4.420 0.185 -0.143 0.271 47 P C -1.344 176.142 177.300 0.311 0.000 1.218 47 P CA -0.047 63.185 63.100 0.220 0.000 0.780 47 P CB 0.908 32.694 31.700 0.144 0.000 0.901 48 R N -0.342 120.315 120.500 0.262 0.000 2.500 48 R HA 0.448 5.161 4.340 0.306 -0.190 0.299 48 R C 0.678 177.123 176.300 0.242 0.000 1.038 48 R CA -1.498 54.754 56.100 0.252 0.000 0.903 48 R CB 2.551 32.945 30.300 0.156 0.000 1.177 48 R HN 0.139 8.537 8.270 0.214 0.000 0.455 49 F N 6.554 126.604 119.950 0.166 0.000 2.102 49 F HA -0.345 4.211 4.527 0.049 0.000 0.298 49 F C -1.242 174.575 175.800 0.030 0.000 1.105 49 F CA 3.013 61.068 58.000 0.091 0.000 1.239 49 F CB 1.057 40.138 39.000 0.135 0.000 0.991 49 F HN -0.064 8.546 8.300 0.515 0.000 0.474 50 N N -4.863 113.876 118.700 0.064 0.000 2.875 50 N HA 0.089 4.939 4.740 -0.149 -0.199 0.253 50 N C -1.600 173.940 175.510 0.051 0.000 1.296 50 N CA 0.311 53.322 53.050 -0.064 0.000 0.816 50 N CB 0.541 38.952 38.487 -0.127 0.000 1.504 50 N HN -0.650 7.888 8.380 0.264 0.000 0.582 51 A N 5.198 128.049 122.820 0.051 0.000 2.417 51 A HA 0.103 4.473 4.320 0.082 0.000 0.224 51 A C 0.149 177.794 177.584 0.102 0.000 2.273 51 A CA 0.362 52.450 52.037 0.084 0.000 1.018 51 A CB 0.186 19.246 19.000 0.099 0.000 1.400 51 A HN 0.208 8.376 8.150 0.031 0.000 0.580 52 H N -0.220 118.853 119.070 0.005 0.000 2.353 52 H HA -0.103 4.455 4.556 0.003 0.000 0.300 52 H C 0.225 175.546 175.328 -0.013 0.000 1.090 52 H CA 1.052 57.100 56.048 -0.001 0.000 1.327 52 H CB 0.486 30.248 29.762 0.001 0.000 1.383 52 H HN 0.082 8.487 8.280 0.208 0.000 0.508 53 G N -1.653 107.079 108.800 -0.113 0.000 4.275 53 G HA2 -0.088 3.783 3.960 -0.148 0.000 0.226 53 G HA3 -0.088 3.693 3.960 -0.298 0.000 0.226 53 G C -1.964 172.857 174.900 -0.131 0.000 1.391 53 G CA -0.214 44.772 45.100 -0.189 0.000 1.225 53 G HN -0.063 8.235 8.290 0.014 0.000 0.627 54 D N -0.428 119.916 120.400 -0.093 0.000 2.650 54 D HA 0.675 5.253 4.640 -0.104 0.000 0.255 54 D C -1.744 174.438 176.300 -0.197 0.000 1.135 54 D CA -1.242 52.695 54.000 -0.105 0.000 1.099 54 D CB 2.187 42.964 40.800 -0.038 0.000 1.273 54 D HN -0.495 7.837 8.370 -0.063 0.000 0.628 55 A N -2.842 119.844 122.820 -0.223 0.000 2.572 55 A HA 0.602 4.902 4.320 -0.520 -0.292 0.295 55 A C -1.549 175.825 177.584 -0.349 0.000 1.072 55 A CA -1.034 50.772 52.037 -0.385 0.000 0.691 55 A CB 2.958 21.721 19.000 -0.396 0.000 1.291 55 A HN -0.108 7.944 8.150 -0.163 0.000 0.404 56 N N -0.123 118.315 118.700 -0.437 0.000 2.745 56 N HA -0.392 4.231 4.740 -0.194 0.000 0.271 56 N C -1.188 174.227 175.510 -0.158 0.000 0.960 56 N CA 1.406 54.200 53.050 -0.427 0.000 0.833 56 N CB -1.098 36.567 38.487 -1.371 0.000 0.919 56 N HN 0.265 8.327 8.380 -0.530 0.000 0.566 57 T N -0.013 114.523 114.554 -0.030 0.000 2.797 57 T HA 0.262 4.638 4.350 0.043 0.000 0.279 57 T C -1.534 173.224 174.700 0.096 0.000 0.991 57 T CA 0.627 62.748 62.100 0.035 0.000 0.979 57 T CB 2.561 71.435 68.868 0.010 0.000 0.943 57 T HN -0.936 7.293 8.240 -0.021 -0.001 0.444 58 I N 6.666 127.297 120.570 0.101 0.000 2.474 58 I HA 0.181 4.429 4.170 0.130 0.000 0.294 58 I C -2.047 174.104 176.117 0.057 0.000 1.005 58 I CA -1.043 60.321 61.300 0.106 0.000 1.113 58 I CB 2.828 40.905 38.000 0.129 0.000 1.289 58 I HN 0.376 8.638 8.210 0.088 0.000 0.436 59 V N 7.043 126.990 119.914 0.056 0.000 2.459 59 V HA 0.282 4.411 4.120 0.016 0.000 0.295 59 V C -1.145 174.930 176.094 -0.032 0.000 1.029 59 V CA -1.626 60.690 62.300 0.027 0.000 0.874 59 V CB 1.913 33.776 31.823 0.066 0.000 0.985 59 V HN -0.107 8.131 8.190 0.079 0.000 0.438 60 C N 7.106 126.351 119.300 -0.092 0.000 2.431 60 C HA 0.913 5.395 4.460 -0.351 -0.233 0.321 60 C C -1.084 173.767 174.990 -0.231 0.000 1.202 60 C CA -2.124 56.737 59.018 -0.262 0.000 1.398 60 C CB 2.738 30.283 27.740 -0.325 0.000 2.047 60 C HN 0.063 8.257 8.230 -0.058 0.000 0.465 61 N N 4.474 123.038 118.700 -0.226 0.000 2.934 61 N HA 0.343 5.112 4.740 -0.211 -0.156 0.253 61 N C -2.708 172.700 175.510 -0.170 0.000 1.466 61 N CA -0.609 52.337 53.050 -0.173 0.000 0.858 61 N CB 3.016 41.478 38.487 -0.042 0.000 1.459 61 N HN 0.051 8.311 8.380 -0.200 0.000 0.532 62 S N -1.843 113.819 115.700 -0.062 0.000 2.599 62 S HA 0.245 4.713 4.470 -0.004 0.000 0.287 62 S C -2.651 171.981 174.600 0.053 0.000 1.105 62 S CA -0.455 57.756 58.200 0.018 0.000 0.899 62 S CB 2.901 66.181 63.200 0.134 0.000 1.100 62 S HN 0.107 8.420 8.310 0.006 0.000 0.482 63 K N 0.034 120.459 120.400 0.042 0.000 2.477 63 K HA 0.635 5.241 4.320 0.054 -0.254 0.255 63 K C -1.993 174.631 176.600 0.040 0.000 0.952 63 K CA -1.796 54.506 56.287 0.026 0.000 0.826 63 K CB 4.403 36.874 32.500 -0.048 0.000 1.331 63 K HN 0.345 8.623 8.250 0.046 0.000 0.437 64 D N 1.384 121.811 120.400 0.045 0.000 2.462 64 D HA 0.155 4.819 4.640 0.040 0.000 0.245 64 D C 0.087 176.386 176.300 -0.001 0.000 1.122 64 D CA -0.995 53.032 54.000 0.044 0.000 0.864 64 D CB 0.953 41.812 40.800 0.098 0.000 1.098 64 D HN 0.264 8.662 8.370 0.047 0.000 0.541 65 G N 5.483 114.266 108.800 -0.029 0.000 2.258 65 G HA2 -0.447 3.520 3.960 -0.064 0.000 0.274 65 G HA3 -0.447 3.491 3.960 -0.038 0.000 0.274 65 G C 0.065 174.909 174.900 -0.093 0.000 1.021 65 G CA 0.595 45.662 45.100 -0.055 0.000 0.798 65 G HN 0.733 9.038 8.290 -0.028 -0.031 0.507 66 G N -1.941 106.792 108.800 -0.111 0.000 2.147 66 G HA2 -0.399 3.467 3.960 -0.156 0.000 0.244 66 G HA3 -0.399 3.467 3.960 -0.157 0.000 0.244 66 G C -1.027 173.716 174.900 -0.262 0.000 1.005 66 G CA 0.360 45.362 45.100 -0.163 0.000 0.713 66 G HN 0.030 8.174 8.290 -0.089 0.092 0.515 67 A N -0.423 122.248 122.820 -0.250 0.000 1.991 67 A HA -0.001 3.912 4.320 -0.677 0.000 0.217 67 A C -0.525 176.518 177.584 -0.901 0.000 1.487 67 A CA 1.606 53.323 52.037 -0.533 0.000 0.603 67 A CB 0.731 19.687 19.000 -0.073 0.000 1.112 67 A HN -0.170 7.744 8.150 -0.131 0.157 0.492 68 W N -5.602 115.695 121.300 -0.004 0.000 4.144 68 W HA 0.129 4.783 4.660 -0.010 0.000 0.424 68 W C -1.460 175.060 176.519 0.001 0.000 1.350 68 W CA -0.584 56.759 57.345 -0.002 0.000 0.963 68 W CB 1.119 30.584 29.460 0.008 0.000 2.002 68 W HN -0.624 7.664 8.180 0.179 0.000 0.639 69 G N -2.650 106.330 108.800 0.300 0.000 2.219 69 G HA2 -0.014 4.115 3.960 0.183 0.000 0.304 69 G HA3 -0.014 4.067 3.960 0.105 -0.058 0.304 69 G C -1.311 173.685 174.900 0.161 0.000 1.712 69 G CA 0.014 45.218 45.100 0.173 0.000 0.905 69 G HN -0.083 8.436 8.290 0.382 0.000 0.706 70 T N 6.377 121.043 114.554 0.186 0.000 3.455 70 T HA -0.139 4.299 4.350 0.147 0.000 0.286 70 T C -0.242 174.550 174.700 0.154 0.000 1.157 70 T CA 0.177 62.391 62.100 0.189 0.000 1.090 70 T CB -0.489 68.544 68.868 0.276 0.000 1.112 70 T HN 0.136 8.512 8.240 0.227 0.000 0.779 71 E N 7.270 127.527 120.200 0.094 0.000 2.299 71 E HA -0.167 4.378 4.350 0.009 -0.191 0.272 71 E C -0.431 176.209 176.600 0.068 0.000 1.043 71 E CA 0.305 56.736 56.400 0.050 0.000 0.895 71 E CB 0.565 30.291 29.700 0.042 0.000 1.011 71 E HN -0.093 8.297 8.360 0.095 0.028 0.432 72 Q N 6.310 126.142 119.800 0.054 0.000 2.738 72 Q HA 0.355 4.748 4.340 0.089 0.000 0.197 72 Q C -1.503 174.513 176.000 0.027 0.000 1.012 72 Q CA -1.312 54.536 55.803 0.074 0.000 0.968 72 Q CB 2.950 31.773 28.738 0.141 0.000 1.590 72 Q HN 0.798 8.963 8.270 0.007 0.109 0.490 73 R N -0.284 120.224 120.500 0.013 0.000 2.512 73 R HA 0.294 4.776 4.340 -0.003 -0.143 0.291 73 R C -1.534 174.735 176.300 -0.051 0.000 1.097 73 R CA -0.325 55.771 56.100 -0.007 0.000 0.940 73 R CB 2.246 32.556 30.300 0.016 0.000 1.198 73 R HN 0.267 8.554 8.270 0.027 0.000 0.429 74 E N 5.889 126.047 120.200 -0.071 0.000 2.158 74 E HA 0.300 4.550 4.350 -0.166 0.000 0.271 74 E C -1.504 175.099 176.600 0.006 0.000 0.911 74 E CA -1.393 54.938 56.400 -0.115 0.000 0.767 74 E CB 2.410 31.988 29.700 -0.203 0.000 1.120 74 E HN 0.244 8.580 8.360 -0.041 0.000 0.405 75 A N 3.829 126.668 122.820 0.031 0.000 3.159 75 A HA 0.296 4.706 4.320 0.151 0.000 0.301 75 A C -1.822 175.893 177.584 0.219 0.000 1.271 75 A CA -0.372 51.744 52.037 0.132 0.000 0.998 75 A CB 0.412 19.471 19.000 0.098 0.000 1.101 75 A HN 0.261 8.405 8.150 -0.011 0.000 0.610 76 V N -2.062 117.965 119.914 0.189 0.000 2.540 76 V HA 0.143 4.199 4.120 -0.108 0.000 0.302 76 V C -1.072 175.138 176.094 0.194 0.000 1.035 76 V CA -0.974 61.368 62.300 0.069 0.000 0.873 76 V CB 2.325 34.158 31.823 0.017 0.000 0.992 76 V HN -0.470 7.743 8.190 0.151 0.068 0.428 77 F N 4.112 124.040 119.950 -0.037 0.000 2.931 77 F HA 0.455 5.087 4.527 0.176 0.000 0.375 77 F C -1.693 173.880 175.800 -0.378 0.000 1.243 77 F CA -3.764 54.093 58.000 -0.239 0.000 1.206 77 F CB 0.413 39.109 39.000 -0.506 0.000 1.643 77 F HN 0.004 7.550 8.300 -1.256 0.000 0.593 78 P HA 0.094 4.383 4.420 -0.218 0.000 0.246 78 P C -2.076 175.281 177.300 0.096 0.000 1.686 78 P CA -0.787 62.263 63.100 -0.083 0.000 0.867 78 P CB -1.960 29.728 31.700 -0.020 0.000 1.733 79 F N -6.395 113.592 119.950 0.063 0.000 2.662 79 F HA 0.291 4.831 4.527 0.023 0.000 0.312 79 F C -2.148 173.712 175.800 0.100 0.000 1.113 79 F CA -2.132 55.897 58.000 0.048 0.000 0.951 79 F CB 0.786 39.783 39.000 -0.005 0.000 1.344 79 F HN -0.620 7.142 8.300 -0.720 0.106 0.462 80 Q N 0.617 120.569 119.800 0.254 0.000 2.458 80 Q HA 0.417 4.807 4.340 0.083 0.000 0.282 80 Q C -2.533 173.589 176.000 0.203 0.000 1.106 80 Q CA -3.184 52.712 55.803 0.154 0.000 0.814 80 Q CB 2.562 31.349 28.738 0.082 0.000 1.425 80 Q HN -0.124 8.321 8.270 0.292 0.000 0.437 81 P HA -0.189 4.318 4.420 0.145 0.000 0.271 81 P C 0.089 177.424 177.300 0.058 0.000 1.218 81 P CA -0.067 63.073 63.100 0.067 0.000 0.780 81 P CB 0.578 32.224 31.700 -0.091 0.000 0.901 82 G N 1.223 110.063 108.800 0.067 0.000 2.295 82 G HA2 -0.502 3.603 3.960 0.038 0.000 0.287 82 G HA3 -0.502 3.472 3.960 0.024 0.000 0.287 82 G C -1.454 173.477 174.900 0.052 0.000 1.055 82 G CA 0.388 45.513 45.100 0.043 0.000 0.922 82 G HN 0.419 8.676 8.290 0.092 0.088 0.503 83 S N -1.444 114.304 115.700 0.080 0.000 2.547 83 S HA 0.317 4.820 4.470 0.055 0.000 0.281 83 S C -0.746 173.903 174.600 0.081 0.000 1.118 83 S CA -1.390 56.856 58.200 0.077 0.000 0.947 83 S CB 1.490 64.751 63.200 0.103 0.000 1.053 83 S HN -0.502 7.871 8.310 0.105 0.000 0.482 84 V N 3.174 123.123 119.914 0.058 0.000 2.614 84 V HA 0.275 4.549 4.120 0.065 -0.115 0.291 84 V C -1.336 174.800 176.094 0.069 0.000 1.049 84 V CA -0.551 61.783 62.300 0.058 0.000 1.038 84 V CB 0.326 32.167 31.823 0.030 0.000 0.980 84 V HN 0.338 8.555 8.190 0.045 0.000 0.481 85 A N 6.511 129.386 122.820 0.091 0.000 2.594 85 A HA 0.347 4.691 4.320 0.039 0.000 0.295 85 A C -2.676 174.934 177.584 0.044 0.000 1.071 85 A CA -0.529 51.540 52.037 0.054 0.000 0.685 85 A CB 3.473 22.493 19.000 0.033 0.000 1.285 85 A HN -0.015 8.217 8.150 0.137 0.000 0.405 86 E N 0.175 120.375 120.200 0.000 0.000 2.238 86 E HA 0.743 5.269 4.350 0.009 -0.171 0.267 86 E C -1.179 175.378 176.600 -0.072 0.000 0.887 86 E CA -1.573 54.817 56.400 -0.016 0.000 0.769 86 E CB 3.064 32.761 29.700 -0.005 0.000 1.187 86 E HN 0.131 8.488 8.360 -0.006 0.000 0.416 87 V N 2.944 122.792 119.914 -0.110 0.000 2.540 87 V HA 0.244 4.289 4.120 -0.124 0.000 0.302 87 V C -1.250 174.779 176.094 -0.109 0.000 1.035 87 V CA -1.939 60.272 62.300 -0.148 0.000 0.873 87 V CB 2.817 34.475 31.823 -0.275 0.000 0.992 87 V HN 0.045 8.178 8.190 -0.095 0.000 0.428 88 C N 7.588 126.841 119.300 -0.077 0.000 2.347 88 C HA 0.261 4.829 4.460 -0.048 -0.137 0.353 88 C C -0.802 174.166 174.990 -0.038 0.000 1.273 88 C CA -0.466 58.522 59.018 -0.049 0.000 1.861 88 C CB 0.451 28.172 27.740 -0.031 0.000 2.420 88 C HN 0.024 8.212 8.230 -0.071 0.000 0.542 89 I N 6.800 127.355 120.570 -0.026 0.000 2.436 89 I HA 0.352 4.544 4.170 0.038 0.000 0.289 89 I C -1.198 174.953 176.117 0.058 0.000 1.010 89 I CA -0.888 60.425 61.300 0.021 0.000 1.098 89 I CB 2.570 40.573 38.000 0.006 0.000 1.266 89 I HN 0.846 9.037 8.210 -0.031 0.000 0.434 90 T N 8.843 123.451 114.554 0.090 0.000 2.809 90 T HA 0.532 5.050 4.350 0.081 -0.120 0.284 90 T C -1.827 172.976 174.700 0.171 0.000 0.992 90 T CA -0.802 61.354 62.100 0.094 0.000 0.957 90 T CB 1.883 70.774 68.868 0.039 0.000 0.942 90 T HN 0.664 8.964 8.240 0.099 0.000 0.439 91 F N 8.439 128.416 119.950 0.045 0.000 2.375 91 F HA 0.197 4.776 4.527 0.087 0.000 0.361 91 F C -3.209 172.623 175.800 0.053 0.000 1.117 91 F CA -0.975 57.067 58.000 0.070 0.000 1.037 91 F CB 2.410 41.462 39.000 0.087 0.000 1.192 91 F HN 0.304 8.778 8.300 0.291 0.000 0.452 92 D N 7.064 127.183 120.400 -0.469 0.000 2.433 92 D HA 0.394 4.944 4.640 -0.151 0.000 0.236 92 D C -1.064 174.941 176.300 -0.492 0.000 1.026 92 D CA -1.123 52.684 54.000 -0.322 0.000 0.884 92 D CB 3.022 43.725 40.800 -0.162 0.000 1.384 92 D HN -0.410 7.661 8.370 -0.498 0.000 0.477 93 Q N 0.586 120.226 119.800 -0.266 0.000 2.170 93 Q HA -0.351 3.833 4.340 -0.260 0.000 0.203 93 Q C 1.587 177.482 176.000 -0.176 0.000 0.976 93 Q CA 2.630 58.313 55.803 -0.200 0.000 0.858 93 Q CB 0.313 29.017 28.738 -0.057 0.000 0.907 93 Q HN 0.332 8.520 8.270 -0.138 0.000 0.433 94 A N -1.589 121.143 122.820 -0.147 0.000 1.877 94 A HA -0.164 4.096 4.320 -0.100 0.000 0.216 94 A C -0.606 176.886 177.584 -0.153 0.000 1.186 94 A CA 2.248 54.211 52.037 -0.122 0.000 0.620 94 A CB -0.064 18.879 19.000 -0.095 0.000 0.822 94 A HN 0.193 8.248 8.150 -0.135 0.014 0.443 95 N N -7.679 110.909 118.700 -0.186 0.000 3.261 95 N HA 0.094 4.851 4.740 -0.195 -0.135 0.248 95 N C -2.085 173.312 175.510 -0.188 0.000 1.498 95 N CA -0.421 52.519 53.050 -0.183 0.000 0.884 95 N CB 1.525 39.922 38.487 -0.149 0.000 1.428 95 N HN -0.828 7.432 8.380 -0.200 0.000 0.517 96 L N -1.826 119.338 121.223 -0.098 0.000 2.296 96 L HA 0.399 4.691 4.340 -0.080 0.000 0.286 96 L C -0.805 176.084 176.870 0.031 0.000 1.023 96 L CA -0.713 54.122 54.840 -0.008 0.000 0.812 96 L CB 1.637 43.797 42.059 0.168 0.000 1.223 96 L HN -0.037 8.147 8.230 -0.077 0.000 0.421 97 T N 6.163 120.743 114.554 0.043 0.000 2.771 97 T HA 0.298 4.669 4.350 0.035 0.000 0.281 97 T C -1.808 172.952 174.700 0.101 0.000 0.982 97 T CA -0.199 61.931 62.100 0.051 0.000 0.978 97 T CB 0.896 69.775 68.868 0.019 0.000 0.930 97 T HN 0.305 8.569 8.240 0.040 0.000 0.447 98 V N 6.948 126.942 119.914 0.134 0.000 2.577 98 V HA 0.500 4.818 4.120 0.095 -0.141 0.303 98 V C -1.885 174.278 176.094 0.113 0.000 1.042 98 V CA -1.061 61.322 62.300 0.138 0.000 0.872 98 V CB 2.927 34.895 31.823 0.242 0.000 0.998 98 V HN -0.123 8.150 8.190 0.138 0.000 0.423 99 K N 5.188 125.619 120.400 0.052 0.000 2.318 99 K HA 0.587 4.950 4.320 0.072 0.000 0.249 99 K C -1.243 175.354 176.600 -0.005 0.000 0.942 99 K CA -1.668 54.642 56.287 0.038 0.000 0.808 99 K CB 4.069 36.581 32.500 0.020 0.000 1.189 99 K HN 0.135 8.400 8.250 0.024 0.000 0.428 100 L N 1.083 122.304 121.223 -0.005 0.000 2.365 100 L HA 0.444 4.747 4.340 -0.061 0.000 0.267 100 L C -0.556 176.291 176.870 -0.038 0.000 1.033 100 L CA -2.379 52.442 54.840 -0.031 0.000 0.802 100 L CB -0.207 41.851 42.059 -0.001 0.000 1.267 100 L HN 0.050 8.288 8.230 0.014 0.000 0.457 101 P HA -0.060 4.339 4.420 -0.034 0.000 0.223 101 P C -0.846 176.429 177.300 -0.042 0.000 1.151 101 P CA 1.213 64.294 63.100 -0.032 0.000 0.787 101 P CB 0.535 32.226 31.700 -0.016 0.000 0.788 102 D N -1.964 118.406 120.400 -0.050 0.000 2.668 102 D HA 0.101 4.675 4.640 -0.109 0.000 0.247 102 D C -1.750 174.462 176.300 -0.146 0.000 1.268 102 D CA 0.004 53.948 54.000 -0.093 0.000 0.842 102 D CB 0.155 40.918 40.800 -0.063 0.000 1.399 102 D HN -0.417 7.897 8.370 -0.032 0.036 0.530 103 G N 0.229 108.904 108.800 -0.209 0.000 2.428 103 G HA2 -0.059 3.614 3.960 -0.477 0.000 0.304 103 G HA3 -0.059 3.823 3.960 -0.130 0.000 0.304 103 G C -1.509 173.167 174.900 -0.373 0.000 1.303 103 G CA 0.103 45.021 45.100 -0.304 0.000 0.825 103 G HN -0.287 7.890 8.290 -0.187 0.000 0.484 104 Y N -0.499 119.811 120.300 0.015 0.000 2.677 104 Y HA 0.255 4.820 4.550 0.025 0.000 0.428 104 Y C -0.354 175.585 175.900 0.064 0.000 1.390 104 Y CA -0.464 57.658 58.100 0.036 0.000 1.815 104 Y CB 1.272 39.757 38.460 0.042 0.000 1.738 104 Y HN -0.131 8.226 8.280 0.128 0.000 0.662 105 E N -1.425 118.949 120.200 0.289 0.000 2.288 105 E HA 0.427 5.031 4.350 0.197 -0.136 0.268 105 E C -1.385 175.387 176.600 0.287 0.000 0.885 105 E CA -1.361 55.170 56.400 0.217 0.000 0.767 105 E CB 2.876 32.658 29.700 0.138 0.000 1.220 105 E HN -0.215 8.350 8.360 0.342 0.000 0.427 106 F N 5.876 125.892 119.950 0.110 0.000 2.547 106 F HA 0.364 4.949 4.527 0.097 0.000 0.316 106 F C -2.160 173.714 175.800 0.125 0.000 1.121 106 F CA -0.600 57.468 58.000 0.114 0.000 0.911 106 F CB 3.167 42.246 39.000 0.132 0.000 1.179 106 F HN 0.046 8.540 8.300 0.325 0.000 0.443 107 K N 5.765 125.730 120.400 -0.725 0.000 2.207 107 K HA 0.795 5.235 4.320 -0.194 -0.236 0.255 107 K C -1.347 174.890 176.600 -0.605 0.000 0.941 107 K CA -1.941 54.073 56.287 -0.455 0.000 0.825 107 K CB 2.595 34.934 32.500 -0.268 0.000 1.119 107 K HN 0.064 7.793 8.250 -0.867 0.000 0.430 108 F N 3.571 123.303 119.950 -0.364 0.000 2.529 108 F HA 0.520 4.889 4.527 -0.264 0.000 0.320 108 F C -2.964 172.765 175.800 -0.118 0.000 1.118 108 F CA -3.226 54.649 58.000 -0.207 0.000 0.915 108 F CB 3.638 42.629 39.000 -0.015 0.000 1.161 108 F HN -0.182 8.127 8.300 0.015 0.000 0.445 109 P HA 0.048 4.236 4.420 -0.387 0.000 0.271 109 P C -1.438 175.468 177.300 -0.657 0.000 1.216 109 P CA -0.411 62.294 63.100 -0.658 0.000 0.771 109 P CB 0.951 32.318 31.700 -0.555 0.000 0.864 110 N N 2.827 121.377 118.700 -0.249 0.000 3.105 110 N HA -0.033 4.792 4.740 0.142 0.000 0.256 110 N C -0.315 175.182 175.510 -0.020 0.000 1.174 110 N CA -1.519 51.516 53.050 -0.025 0.000 1.030 110 N CB -0.931 37.536 38.487 -0.033 0.000 1.305 110 N HN 0.057 8.302 8.380 -0.224 0.000 0.509 111 R N 1.180 121.661 120.500 -0.032 0.000 2.174 111 R HA -0.364 3.949 4.340 -0.045 0.000 0.253 111 R C -0.582 175.744 176.300 0.044 0.000 1.165 111 R CA 2.148 58.245 56.100 -0.006 0.000 0.984 111 R CB -0.053 30.262 30.300 0.025 0.000 0.873 111 R HN -0.353 7.871 8.270 -0.076 0.000 0.456 112 L N -2.870 118.411 121.223 0.097 0.000 2.417 112 L HA -0.021 4.374 4.340 0.092 0.000 0.268 112 L C -0.639 176.297 176.870 0.109 0.000 1.158 112 L CA -0.506 54.402 54.840 0.114 0.000 0.819 112 L CB 0.685 42.842 42.059 0.163 0.000 1.112 112 L HN -0.437 7.840 8.230 0.132 0.032 0.458 113 N N -1.034 117.724 118.700 0.096 0.000 2.558 113 N HA 0.043 4.826 4.740 0.072 0.000 0.281 113 N C -0.758 174.831 175.510 0.131 0.000 1.219 113 N CA -0.838 52.265 53.050 0.088 0.000 0.942 113 N CB -0.173 38.348 38.487 0.056 0.000 1.241 113 N HN 0.014 8.447 8.380 0.088 0.000 0.511 114 L N 0.845 122.189 121.223 0.200 0.000 2.410 114 L HA -0.088 4.338 4.340 0.143 0.000 0.273 114 L C -0.153 176.889 176.870 0.286 0.000 1.144 114 L CA 0.020 54.988 54.840 0.214 0.000 0.863 114 L CB 0.715 42.907 42.059 0.222 0.000 1.140 114 L HN -0.652 7.637 8.230 0.232 0.080 0.463 115 E N 3.053 123.369 120.200 0.194 0.000 2.472 115 E HA -0.044 4.457 4.350 0.251 0.000 0.196 115 E C -1.004 175.711 176.600 0.191 0.000 1.033 115 E CA -0.179 56.342 56.400 0.202 0.000 0.886 115 E CB 0.578 30.351 29.700 0.122 0.000 0.944 115 E HN 0.252 8.695 8.360 0.138 0.000 0.492 116 A N -1.548 121.349 122.820 0.129 0.000 2.486 116 A HA 0.768 5.404 4.320 0.093 -0.260 0.300 116 A C -1.571 175.989 177.584 -0.040 0.000 1.048 116 A CA -1.511 50.564 52.037 0.063 0.000 0.696 116 A CB 3.079 22.113 19.000 0.057 0.000 1.278 116 A HN -0.531 7.641 8.150 0.117 0.049 0.405 117 I N 0.171 120.689 120.570 -0.086 0.000 2.321 117 I HA 0.088 4.238 4.170 -0.193 -0.096 0.291 117 I C -0.772 175.325 176.117 -0.032 0.000 0.998 117 I CA -1.716 59.495 61.300 -0.148 0.000 1.227 117 I CB -0.707 37.154 38.000 -0.230 0.000 1.368 117 I HN 0.164 8.334 8.210 -0.024 0.027 0.466 118 N N 6.298 125.003 118.700 0.009 0.000 2.257 118 N HA 0.108 4.860 4.740 0.020 0.000 0.200 118 N C -1.442 174.125 175.510 0.095 0.000 1.163 118 N CA 0.522 53.599 53.050 0.045 0.000 0.891 118 N CB 3.411 41.931 38.487 0.056 0.000 1.067 118 N HN 0.693 8.989 8.380 0.012 0.092 0.497 119 Y N 1.482 121.765 120.300 -0.027 0.000 2.352 119 Y HA 0.141 4.690 4.550 -0.003 0.000 0.339 119 Y C -2.480 173.420 175.900 -0.000 0.000 0.992 119 Y CA -0.222 57.873 58.100 -0.008 0.000 1.100 119 Y CB 3.087 41.544 38.460 -0.004 0.000 1.192 119 Y HN 0.224 8.476 8.280 0.169 0.130 0.458 120 M N 9.458 128.807 119.600 -0.418 0.000 2.149 120 M HA 0.558 5.162 4.480 -0.050 -0.155 0.273 120 M C -2.986 173.128 176.300 -0.310 0.000 0.972 120 M CA -0.423 54.752 55.300 -0.208 0.000 0.984 120 M CB 3.489 36.026 32.600 -0.104 0.000 1.699 120 M HN -0.090 7.786 8.290 -0.690 0.000 0.462 121 A N 4.958 127.683 122.820 -0.158 0.000 2.422 121 A HA 0.588 4.828 4.320 -0.132 0.000 0.302 121 A C -3.146 174.464 177.584 0.043 0.000 1.041 121 A CA -1.113 50.871 52.037 -0.089 0.000 0.708 121 A CB 4.385 23.358 19.000 -0.044 0.000 1.257 121 A HN 1.149 9.168 8.150 -0.012 0.125 0.414 122 A N 1.819 124.671 122.820 0.053 0.000 2.427 122 A HA 0.969 5.568 4.320 0.109 -0.213 0.298 122 A C -2.301 175.350 177.584 0.112 0.000 1.036 122 A CA -1.193 50.906 52.037 0.102 0.000 0.701 122 A CB 3.547 22.621 19.000 0.122 0.000 1.250 122 A HN -0.013 8.153 8.150 0.027 0.000 0.412 123 D N 2.166 122.639 120.400 0.121 0.000 2.891 123 D HA 0.246 4.940 4.640 0.082 -0.004 0.224 123 D C -1.481 174.866 176.300 0.078 0.000 1.321 123 D CA -0.218 53.836 54.000 0.090 0.000 0.929 123 D CB 3.231 44.071 40.800 0.066 0.000 1.551 123 D HN 0.182 8.630 8.370 0.130 0.000 0.574 124 G N 3.046 111.872 108.800 0.045 0.000 2.441 124 G HA2 0.051 3.998 3.960 -0.126 0.000 0.225 124 G HA3 0.051 4.012 3.960 -0.102 -0.062 0.225 124 G C -1.567 173.212 174.900 -0.202 0.000 1.200 124 G CA 0.557 45.597 45.100 -0.100 0.000 0.947 124 G HN -0.192 8.022 8.290 0.056 0.110 0.484 125 D N 0.024 120.051 120.400 -0.622 0.000 2.328 125 D HA 0.189 4.693 4.640 -0.226 0.000 0.226 125 D C -0.710 175.670 176.300 0.133 0.000 1.066 125 D CA 0.676 54.420 54.000 -0.427 0.000 0.861 125 D CB 0.875 41.200 40.800 -0.792 0.000 0.912 125 D HN 0.148 7.766 8.370 -1.254 0.000 0.521 126 F N 0.508 120.616 119.950 0.263 0.000 2.422 126 F HA 0.142 4.884 4.527 0.358 0.000 0.333 126 F C -2.112 173.760 175.800 0.121 0.000 1.095 126 F CA -1.370 56.843 58.000 0.354 0.000 1.038 126 F CB 2.723 41.961 39.000 0.397 0.000 1.156 126 F HN -0.718 7.724 8.300 0.390 0.092 0.483 127 K N 7.422 127.212 120.400 -1.017 0.000 2.358 127 K HA 0.314 4.368 4.320 -0.443 0.000 0.260 127 K C -1.890 174.094 176.600 -1.028 0.000 0.956 127 K CA -1.786 54.055 56.287 -0.743 0.000 0.834 127 K CB 3.156 35.425 32.500 -0.384 0.000 1.102 127 K HN 0.707 8.215 8.250 -1.048 0.114 0.431 128 I N 7.617 127.838 120.570 -0.583 0.000 2.304 128 I HA 0.040 4.039 4.170 -0.285 0.000 0.291 128 I C -1.242 174.791 176.117 -0.139 0.000 1.018 128 I CA 0.190 61.339 61.300 -0.253 0.000 1.260 128 I CB 0.767 38.799 38.000 0.054 0.000 1.390 128 I HN 0.807 8.803 8.210 -0.356 0.000 0.475 129 K N 6.651 126.987 120.400 -0.107 0.000 2.354 129 K HA 0.157 4.434 4.320 -0.071 0.000 0.194 129 K C -0.373 176.211 176.600 -0.027 0.000 1.045 129 K CA 0.986 57.233 56.287 -0.067 0.000 1.026 129 K CB 0.893 33.351 32.500 -0.069 0.000 0.866 129 K HN 0.246 8.433 8.250 -0.105 0.000 0.530 130 C N -2.983 116.315 119.300 -0.005 0.000 3.171 130 C HA 0.186 4.650 4.460 0.006 0.000 0.336 130 C C -2.289 172.720 174.990 0.031 0.000 1.198 130 C CA -0.521 58.503 59.018 0.011 0.000 1.319 130 C CB 2.717 30.463 27.740 0.010 0.000 1.682 130 C HN -0.582 7.649 8.230 0.002 0.000 0.497 131 V N 4.368 124.302 119.914 0.034 0.000 2.487 131 V HA 0.153 4.305 4.120 0.052 0.000 0.298 131 V C -1.136 174.996 176.094 0.064 0.000 1.028 131 V CA -0.698 61.632 62.300 0.050 0.000 0.860 131 V CB 2.261 34.112 31.823 0.046 0.000 0.991 131 V HN 0.138 8.345 8.190 0.027 0.000 0.427 132 A N 7.970 130.833 122.820 0.071 0.000 2.350 132 A HA 0.508 4.889 4.320 0.102 0.000 0.324 132 A C -2.381 175.285 177.584 0.138 0.000 1.118 132 A CA -1.475 50.616 52.037 0.090 0.000 0.783 132 A CB 3.023 22.052 19.000 0.048 0.000 1.236 132 A HN 0.400 8.585 8.150 0.058 0.000 0.457 133 F N 3.229 123.183 119.950 0.006 0.000 2.388 133 F HA 0.090 4.624 4.527 0.012 0.000 0.358 133 F C -0.697 175.111 175.800 0.013 0.000 1.122 133 F CA -0.627 57.379 58.000 0.010 0.000 1.056 133 F CB 1.479 40.484 39.000 0.009 0.000 1.155 133 F HN 0.098 8.560 8.300 0.271 0.000 0.461 134 D N 0.000 120.048 120.400 -0.587 0.000 6.856 134 D HA 0.000 4.556 4.640 -0.340 -0.120 0.175 134 D CA 0.000 53.760 54.000 -0.400 0.000 0.868 134 D CB 0.000 40.467 40.800 -0.555 0.000 0.688 134 D HN 0.000 7.995 8.370 -0.625 0.000 0.683