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 2x6n_1_C DATA FIRST_RESID 119 DATA SEQUENCE QKPFDKFFMD YIGPLPPSQG YLYVLVVVDG MTGFTWLYPT KAPSTSATVK DATA SEQUENCE SLNVLTSIAI PRVIHSDQGA AFTSSTFAEW AKERGIHLEF STPXXXXXXX DATA SEQUENCE KVERKNSDMK RLLTKLLVGR PTKWYDLLPV VQLAMNNTYS PVLKYTPHQL DATA SEQUENCE LFGIDSNTPF ANQDTLDLTR EEELSLLQEI RTSLYHP 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 119 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 119 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 119 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 119 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 120 K N 0.039 120.428 120.400 -0.020 0.000 2.495 120 K HA 0.917 5.429 4.320 0.320 0.000 0.268 120 K C -2.855 173.724 176.600 -0.035 0.000 1.008 120 K CA -1.948 54.326 56.287 -0.023 0.000 0.882 120 K CB 2.346 34.840 32.500 -0.010 0.000 1.443 120 K HN 0.417 8.667 8.250 -0.000 0.000 0.447 121 P HA 0.071 4.491 4.420 -0.000 0.000 0.267 121 P C -0.762 176.495 177.300 -0.073 0.000 1.200 121 P CA 0.258 63.240 63.100 -0.196 0.000 0.772 121 P CB -0.113 31.368 31.700 -0.366 0.000 0.855 122 F N -1.345 118.657 119.950 0.086 0.000 2.953 122 F HA -0.259 4.457 4.527 0.316 0.000 0.292 122 F C 1.147 176.751 175.800 -0.326 0.000 0.747 122 F CA 0.669 58.642 58.000 -0.045 0.000 1.222 122 F CB -1.879 37.127 39.000 0.010 0.000 1.457 122 F HN 0.305 8.605 8.300 -0.000 0.000 0.383 123 D N 0.353 120.672 120.400 -0.135 0.000 2.269 123 D HA 0.083 4.915 4.640 0.320 0.000 0.220 123 D C 0.806 176.936 176.300 -0.283 0.000 0.962 123 D CA 1.088 54.985 54.000 -0.173 0.000 0.884 123 D CB 0.305 41.055 40.800 -0.084 0.000 1.023 123 D HN 0.271 8.641 8.370 -0.000 0.000 0.484 124 K N -0.189 120.056 120.400 -0.258 0.000 2.471 124 K HA 0.290 4.802 4.320 0.320 0.000 0.252 124 K C -1.562 174.949 176.600 -0.149 0.000 0.938 124 K CA -0.625 55.501 56.287 -0.269 0.000 0.796 124 K CB 0.872 33.254 32.500 -0.196 0.000 1.161 124 K HN -0.202 8.048 8.250 -0.000 0.000 0.425 125 F N 3.548 123.449 119.950 -0.082 0.000 2.443 125 F HA 0.466 5.192 4.527 0.331 0.000 0.335 125 F C -0.365 175.337 175.800 -0.162 0.000 1.104 125 F CA -0.958 57.051 58.000 0.015 0.000 1.013 125 F CB 0.858 39.908 39.000 0.084 0.000 1.136 125 F HN 0.326 8.626 8.300 -0.000 0.000 0.470 126 F N 4.428 124.571 119.950 0.321 0.000 2.411 126 F HA 0.572 5.289 4.527 0.317 0.000 0.352 126 F C 0.198 176.072 175.800 0.124 0.000 1.123 126 F CA -0.698 57.429 58.000 0.212 0.000 1.044 126 F CB 1.300 40.407 39.000 0.179 0.000 1.135 126 F HN 0.360 8.660 8.300 -0.000 0.000 0.461 127 M N 2.054 121.731 119.600 0.127 0.000 2.518 127 M HA 0.827 5.499 4.480 0.320 0.000 0.300 127 M C -2.139 174.069 176.300 -0.154 0.000 1.175 127 M CA -0.513 54.763 55.300 -0.038 0.000 0.890 127 M CB 2.799 35.313 32.600 -0.142 0.000 1.710 127 M HN 0.462 8.752 8.290 -0.000 0.000 0.453 128 D N 0.615 120.983 120.400 -0.053 0.000 2.648 128 D HA 0.419 5.251 4.640 0.320 0.000 0.244 128 D C -2.202 174.154 176.300 0.093 0.000 1.244 128 D CA -0.189 53.868 54.000 0.095 0.000 0.772 128 D CB 1.676 42.555 40.800 0.130 0.000 1.379 128 D HN 0.626 8.996 8.370 -0.000 0.000 0.428 129 Y N 0.701 121.187 120.300 0.309 0.000 2.310 129 Y HA 0.473 5.198 4.550 0.293 0.000 0.326 129 Y C 0.517 176.527 175.900 0.183 0.000 1.151 129 Y CA -0.418 57.813 58.100 0.219 0.000 1.195 129 Y CB 1.023 39.560 38.460 0.128 0.000 1.210 129 Y HN 0.268 8.548 8.280 -0.000 0.000 0.483 130 I N 0.195 120.971 120.570 0.342 0.000 2.648 130 I HA 1.046 5.408 4.170 0.320 0.000 0.304 130 I C 0.292 176.524 176.117 0.192 0.000 1.009 130 I CA -0.547 60.870 61.300 0.196 0.000 1.114 130 I CB 1.998 40.033 38.000 0.058 0.000 1.293 130 I HN 0.698 8.908 8.210 -0.000 0.000 0.449 131 G N 3.598 112.421 108.800 0.038 0.000 2.343 131 G HA2 0.057 4.209 3.960 0.320 0.000 0.562 131 G HA3 0.057 4.209 3.960 0.320 0.000 0.562 131 G C -3.089 171.764 174.900 -0.078 0.000 1.269 131 G CA -0.680 44.322 45.100 -0.164 0.000 1.011 131 G HN 0.748 9.038 8.290 -0.000 0.000 0.498 132 P HA 0.530 4.950 4.420 -0.000 0.000 0.271 132 P C -0.195 176.874 177.300 -0.386 0.000 1.216 132 P CA -0.031 62.683 63.100 -0.643 0.000 0.776 132 P CB 0.761 32.238 31.700 -0.373 0.000 0.881 133 L N 3.495 124.478 121.223 -0.400 0.000 2.332 133 L HA 0.493 5.024 4.340 0.320 0.000 0.269 133 L C -2.180 174.681 176.870 -0.014 0.000 1.016 133 L CA -2.740 51.943 54.840 -0.262 0.000 0.809 133 L CB 1.223 42.947 42.059 -0.558 0.000 1.280 133 L HN 0.177 8.407 8.230 -0.000 0.000 0.447 134 P HA 0.047 4.467 4.420 -0.000 0.000 0.265 134 P C -2.515 174.998 177.300 0.356 0.000 1.187 134 P CA -0.683 62.537 63.100 0.201 0.000 0.766 134 P CB -0.207 31.623 31.700 0.216 0.000 0.820 135 P HA 0.036 4.456 4.420 -0.000 0.000 0.265 135 P C -0.363 176.974 177.300 0.063 0.000 1.222 135 P CA 0.737 63.912 63.100 0.125 0.000 0.767 135 P CB 0.244 31.970 31.700 0.043 0.000 0.801 136 S N 3.584 119.255 115.700 -0.048 0.000 2.669 136 S HA 0.147 4.809 4.470 0.320 0.000 0.315 136 S C 0.005 174.444 174.600 -0.269 0.000 1.106 136 S CA -0.349 57.657 58.200 -0.323 0.000 1.107 136 S CB -0.213 62.341 63.200 -1.077 0.000 0.990 136 S HN 0.435 8.745 8.310 -0.000 0.000 0.471 137 Q N 2.666 122.353 119.800 -0.188 0.000 2.435 137 Q HA -0.253 4.279 4.340 0.320 0.000 0.286 137 Q C 0.959 176.798 176.000 -0.268 0.000 1.229 137 Q CA 0.835 56.522 55.803 -0.195 0.000 0.884 137 Q CB -1.914 26.679 28.738 -0.241 0.000 1.245 137 Q HN 1.427 9.697 8.270 -0.000 0.000 0.488 138 G N -1.902 106.763 108.800 -0.225 0.000 2.179 138 G HA2 -0.353 3.799 3.960 0.320 0.000 0.260 138 G HA3 -0.353 3.799 3.960 0.320 0.000 0.260 138 G C -0.272 174.422 174.900 -0.343 0.000 0.977 138 G CA 0.394 45.322 45.100 -0.286 0.000 0.641 138 G HN 0.403 8.693 8.290 -0.000 0.000 0.533 139 Y N -0.709 119.515 120.300 -0.127 0.000 2.310 139 Y HA 0.674 5.337 4.550 0.188 0.000 0.326 139 Y C 1.433 177.506 175.900 0.289 0.000 1.151 139 Y CA -0.385 57.738 58.100 0.039 0.000 1.195 139 Y CB 1.350 39.763 38.460 -0.078 0.000 1.210 139 Y HN -0.008 8.272 8.280 -0.000 0.000 0.483 140 L N 1.648 123.171 121.223 0.501 0.000 3.076 140 L HA 0.281 4.813 4.340 0.320 0.000 0.271 140 L C -1.038 175.783 176.870 -0.082 0.000 1.152 140 L CA -0.036 54.939 54.840 0.226 0.000 0.996 140 L CB 0.579 42.661 42.059 0.038 0.000 1.453 140 L HN 0.530 8.760 8.230 -0.000 0.000 0.571 141 Y N -1.034 119.473 120.300 0.344 0.000 2.609 141 Y HA 0.632 5.365 4.550 0.304 0.000 0.342 141 Y C -0.445 175.663 175.900 0.346 0.000 1.058 141 Y CA -1.088 57.158 58.100 0.243 0.000 1.055 141 Y CB 2.193 40.749 38.460 0.160 0.000 1.292 141 Y HN -0.480 7.800 8.280 -0.000 0.000 0.476 142 V N 2.850 123.032 119.914 0.447 0.000 2.577 142 V HA 0.299 4.611 4.120 0.320 0.000 0.303 142 V C -1.042 175.241 176.094 0.316 0.000 1.042 142 V CA -0.797 61.716 62.300 0.355 0.000 0.872 142 V CB 1.874 33.792 31.823 0.158 0.000 0.998 142 V HN 0.537 8.727 8.190 -0.000 0.000 0.423 143 L N 6.836 128.192 121.223 0.222 0.000 2.369 143 L HA 0.454 4.986 4.340 0.320 0.000 0.279 143 L C -0.225 176.685 176.870 0.067 0.000 1.108 143 L CA 0.557 55.334 54.840 -0.105 0.000 0.852 143 L CB 1.072 43.043 42.059 -0.146 0.000 1.169 143 L HN 0.476 8.706 8.230 -0.000 0.000 0.452 144 V N 6.414 126.339 119.914 0.018 0.000 2.370 144 V HA 0.430 4.742 4.120 0.320 0.000 0.279 144 V C -0.195 175.956 176.094 0.094 0.000 1.029 144 V CA -0.591 61.749 62.300 0.066 0.000 0.870 144 V CB 1.405 33.257 31.823 0.048 0.000 0.984 144 V HN 0.507 8.697 8.190 -0.000 0.000 0.451 145 V N 5.896 125.912 119.914 0.170 0.000 2.444 145 V HA 0.495 4.807 4.120 0.320 0.000 0.294 145 V C -0.278 176.010 176.094 0.323 0.000 1.022 145 V CA -0.566 61.852 62.300 0.198 0.000 0.850 145 V CB 1.959 33.852 31.823 0.118 0.000 0.992 145 V HN 0.598 8.788 8.190 -0.000 0.000 0.426 146 V N 3.190 123.310 119.914 0.343 0.000 2.495 146 V HA 0.366 4.677 4.120 0.320 0.000 0.298 146 V C -0.223 176.218 176.094 0.579 0.000 1.031 146 V CA -0.683 61.845 62.300 0.380 0.000 0.871 146 V CB 2.005 33.983 31.823 0.260 0.000 0.988 146 V HN 0.967 9.157 8.190 -0.000 0.000 0.432 147 D N 3.578 124.338 120.400 0.601 0.000 2.383 147 D HA 0.279 5.111 4.640 0.320 0.000 0.252 147 D C 1.359 177.915 176.300 0.427 0.000 1.166 147 D CA 0.745 55.124 54.000 0.631 0.000 0.879 147 D CB 1.775 42.875 40.800 0.500 0.000 1.164 147 D HN 0.604 8.974 8.370 -0.000 0.000 0.462 148 G N 3.441 112.504 108.800 0.438 0.000 2.432 148 G HA2 -0.270 3.882 3.960 0.320 0.000 0.219 148 G HA3 -0.270 3.882 3.960 0.320 0.000 0.219 148 G C 1.275 176.308 174.900 0.221 0.000 1.135 148 G CA 0.974 46.340 45.100 0.444 0.000 0.767 148 G HN 0.605 8.895 8.290 -0.000 0.000 0.550 149 M N 0.975 120.657 119.600 0.136 0.000 2.276 149 M HA 0.031 4.703 4.480 0.320 0.000 0.262 149 M C 2.634 178.959 176.300 0.041 0.000 1.098 149 M CA 2.232 57.569 55.300 0.060 0.000 1.167 149 M CB -0.009 32.599 32.600 0.014 0.000 1.337 149 M HN 0.159 8.449 8.290 -0.000 0.000 0.446 150 T N -3.016 111.561 114.554 0.038 0.000 3.067 150 T HA 0.309 4.851 4.350 0.320 0.000 0.257 150 T C 1.555 176.295 174.700 0.067 0.000 1.105 150 T CA 0.589 62.707 62.100 0.030 0.000 1.104 150 T CB -0.389 68.473 68.868 -0.010 0.000 0.925 150 T HN 0.786 9.026 8.240 -0.000 0.000 0.498 151 G N 1.053 109.909 108.800 0.093 0.000 2.155 151 G HA2 -0.265 3.887 3.960 0.320 0.000 0.257 151 G HA3 -0.265 3.887 3.960 0.320 0.000 0.257 151 G C -0.113 174.817 174.900 0.050 0.000 0.983 151 G CA 0.051 45.197 45.100 0.075 0.000 0.676 151 G HN 0.665 8.955 8.290 -0.000 0.000 0.528 152 F N 2.335 122.211 119.950 -0.122 0.000 2.538 152 F HA 0.507 5.222 4.527 0.313 0.000 0.371 152 F C 0.752 176.292 175.800 -0.433 0.000 1.087 152 F CA 0.775 58.579 58.000 -0.327 0.000 1.250 152 F CB 0.933 39.619 39.000 -0.523 0.000 1.110 152 F HN 0.010 8.310 8.300 -0.000 0.000 0.570 153 T N 6.427 120.524 114.554 -0.762 0.000 2.770 153 T HA 0.211 4.752 4.350 0.320 0.000 0.283 153 T C -0.850 173.531 174.700 -0.531 0.000 0.988 153 T CA -0.384 61.463 62.100 -0.422 0.000 0.957 153 T CB 0.492 69.199 68.868 -0.267 0.000 0.930 153 T HN 0.436 8.676 8.240 -0.000 0.000 0.443 154 W N 4.149 125.411 121.300 -0.063 0.000 2.391 154 W HA 0.476 5.322 4.660 0.311 0.000 0.311 154 W C -0.689 175.648 176.519 -0.305 0.000 1.087 154 W CA -0.960 56.275 57.345 -0.183 0.000 1.209 154 W CB 0.843 30.230 29.460 -0.121 0.000 1.273 154 W HN 0.356 8.536 8.180 -0.000 0.000 0.482 155 L N 4.698 125.798 121.223 -0.205 0.000 2.280 155 L HA 0.334 4.866 4.340 0.320 0.000 0.287 155 L C -1.097 175.619 176.870 -0.258 0.000 1.023 155 L CA -0.880 53.869 54.840 -0.151 0.000 0.819 155 L CB 0.401 42.412 42.059 -0.079 0.000 1.212 155 L HN 0.266 8.496 8.230 -0.000 0.000 0.420 156 Y N 4.249 124.634 120.300 0.142 0.000 2.388 156 Y HA 0.349 5.057 4.550 0.264 0.000 0.328 156 Y C -2.094 173.929 175.900 0.205 0.000 0.963 156 Y CA -2.895 55.295 58.100 0.149 0.000 1.240 156 Y CB 1.147 39.679 38.460 0.121 0.000 1.118 156 Y HN 0.388 8.668 8.280 -0.000 0.000 0.484 157 P HA 0.137 4.557 4.420 -0.000 0.000 0.276 157 P C -0.211 177.369 177.300 0.467 0.000 1.235 157 P CA -0.043 63.283 63.100 0.377 0.000 0.772 157 P CB 1.439 33.241 31.700 0.169 0.000 0.871 158 T N -0.797 114.137 114.554 0.634 0.000 2.901 158 T HA 0.425 4.967 4.350 0.320 0.000 0.293 158 T C 0.678 175.721 174.700 0.571 0.000 1.084 158 T CA -0.838 61.614 62.100 0.586 0.000 1.008 158 T CB 1.857 70.977 68.868 0.420 0.000 1.170 158 T HN 0.224 8.464 8.240 -0.000 0.000 0.509 159 K N 0.077 120.647 120.400 0.283 0.000 2.361 159 K HA 0.544 5.055 4.320 0.320 0.000 0.194 159 K C 0.524 177.218 176.600 0.156 0.000 1.032 159 K CA 0.015 56.381 56.287 0.132 0.000 1.048 159 K CB 0.678 33.115 32.500 -0.105 0.000 0.842 159 K HN 0.748 8.998 8.250 -0.000 0.000 0.526 160 A N 1.945 124.787 122.820 0.036 0.000 2.547 160 A HA 0.380 4.892 4.320 0.320 0.000 0.297 160 A C -2.761 174.426 177.584 -0.662 0.000 1.056 160 A CA -1.280 50.603 52.037 -0.257 0.000 0.688 160 A CB 1.245 20.126 19.000 -0.198 0.000 1.282 160 A HN -0.165 7.985 8.150 -0.000 0.000 0.400 161 P HA 0.143 4.563 4.420 -0.000 0.000 0.220 161 P C -0.006 176.695 177.300 -0.998 0.000 1.778 161 P CA 0.258 62.363 63.100 -1.658 0.000 0.912 161 P CB -0.394 30.347 31.700 -1.597 0.000 1.861 162 S N -1.519 113.812 115.700 -0.615 0.000 2.651 162 S HA 0.344 5.006 4.470 0.320 0.000 0.291 162 S C 1.322 175.755 174.600 -0.278 0.000 1.141 162 S CA -0.314 57.663 58.200 -0.371 0.000 1.027 162 S CB 0.684 63.737 63.200 -0.245 0.000 1.043 162 S HN 0.002 8.312 8.310 -0.000 0.000 0.530 163 T N 1.788 116.199 114.554 -0.238 0.000 2.720 163 T HA -0.142 4.399 4.350 0.320 0.000 0.268 163 T C 2.069 176.689 174.700 -0.133 0.000 1.037 163 T CA 1.968 63.955 62.100 -0.189 0.000 1.144 163 T CB -0.684 68.134 68.868 -0.083 0.000 0.864 163 T HN 0.732 8.972 8.240 -0.000 0.000 0.444 164 S N 0.993 116.632 115.700 -0.102 0.000 2.359 164 S HA -0.123 4.539 4.470 0.320 0.000 0.224 164 S C 2.339 176.895 174.600 -0.074 0.000 1.035 164 S CA 1.484 59.639 58.200 -0.074 0.000 1.018 164 S CB -0.507 62.660 63.200 -0.056 0.000 0.876 164 S HN 0.529 8.839 8.310 -0.000 0.000 0.448 165 A N 0.200 122.983 122.820 -0.061 0.000 1.968 165 A HA 0.022 4.534 4.320 0.320 0.000 0.217 165 A C 2.336 179.916 177.584 -0.005 0.000 1.169 165 A CA 1.932 53.968 52.037 -0.003 0.000 0.638 165 A CB -1.324 17.701 19.000 0.042 0.000 0.812 165 A HN 0.598 8.748 8.150 -0.000 0.000 0.446 166 T N -0.244 114.290 114.554 -0.033 0.000 2.708 166 T HA -0.118 4.424 4.350 0.320 0.000 0.266 166 T C 1.878 176.428 174.700 -0.251 0.000 1.037 166 T CA 1.635 63.673 62.100 -0.103 0.000 1.146 166 T CB -0.408 68.351 68.868 -0.182 0.000 0.865 166 T HN 0.150 8.390 8.240 -0.000 0.000 0.435 167 V N 1.109 120.838 119.914 -0.308 0.000 2.343 167 V HA -0.154 4.157 4.120 0.320 0.000 0.247 167 V C 2.509 178.437 176.094 -0.277 0.000 1.051 167 V CA 1.574 63.572 62.300 -0.503 0.000 1.036 167 V CB -0.489 31.056 31.823 -0.463 0.000 0.654 167 V HN 0.299 8.489 8.190 -0.000 0.000 0.451 168 K N 0.474 120.782 120.400 -0.154 0.000 2.032 168 K HA -0.137 4.375 4.320 0.320 0.000 0.209 168 K C 2.457 178.970 176.600 -0.146 0.000 1.048 168 K CA 1.905 58.140 56.287 -0.087 0.000 0.927 168 K CB -0.681 31.800 32.500 -0.032 0.000 0.712 168 K HN 0.412 8.662 8.250 -0.000 0.000 0.441 169 S N 0.587 116.147 115.700 -0.233 0.000 2.356 169 S HA -0.071 4.591 4.470 0.320 0.000 0.223 169 S C 1.810 176.063 174.600 -0.579 0.000 1.032 169 S CA 1.136 59.021 58.200 -0.526 0.000 1.005 169 S CB -0.278 62.597 63.200 -0.543 0.000 0.867 169 S HN 0.177 8.487 8.310 -0.000 0.000 0.449 170 L N 1.663 122.679 121.223 -0.345 0.000 2.201 170 L HA -0.065 4.467 4.340 0.320 0.000 0.212 170 L C 2.088 178.987 176.870 0.048 0.000 1.105 170 L CA 0.632 55.382 54.840 -0.150 0.000 0.775 170 L CB -0.599 41.406 42.059 -0.089 0.000 0.913 170 L HN 0.274 8.504 8.230 -0.000 0.000 0.440 171 N N -0.192 118.532 118.700 0.040 0.000 2.244 171 N HA -0.122 4.810 4.740 0.320 0.000 0.183 171 N C 1.883 177.414 175.510 0.035 0.000 1.016 171 N CA 1.052 54.179 53.050 0.128 0.000 0.866 171 N CB -0.102 38.457 38.487 0.120 0.000 0.980 171 N HN 0.120 8.500 8.380 -0.000 0.000 0.430 172 V N 1.282 121.168 119.914 -0.046 0.000 2.270 172 V HA -0.163 4.149 4.120 0.320 0.000 0.245 172 V C 2.356 178.423 176.094 -0.045 0.000 1.043 172 V CA 1.045 63.325 62.300 -0.032 0.000 1.014 172 V CB -0.509 31.294 31.823 -0.033 0.000 0.645 172 V HN 0.188 8.378 8.190 -0.000 0.000 0.447 173 L N 1.109 122.251 121.223 -0.134 0.000 2.056 173 L HA -0.121 4.411 4.340 0.320 0.000 0.207 173 L C 2.538 179.330 176.870 -0.130 0.000 1.078 173 L CA 2.732 57.451 54.840 -0.201 0.000 0.749 173 L CB -1.013 40.814 42.059 -0.386 0.000 0.901 173 L HN 0.576 8.806 8.230 -0.000 0.000 0.433 174 T N -4.389 110.159 114.554 -0.010 0.000 3.160 174 T HA 0.015 4.556 4.350 0.320 0.000 0.257 174 T C 1.693 176.370 174.700 -0.038 0.000 1.147 174 T CA 0.845 62.962 62.100 0.029 0.000 1.064 174 T CB -0.540 68.409 68.868 0.134 0.000 0.949 174 T HN 0.293 8.533 8.240 -0.000 0.000 0.526 175 S N 1.056 116.730 115.700 -0.044 0.000 2.453 175 S HA 0.125 4.787 4.470 0.320 0.000 0.231 175 S C 1.724 176.260 174.600 -0.106 0.000 1.005 175 S CA 0.321 58.491 58.200 -0.051 0.000 0.949 175 S CB -0.219 62.971 63.200 -0.017 0.000 0.774 175 S HN 0.459 8.769 8.310 -0.000 0.000 0.510 176 I N 0.853 121.317 120.570 -0.178 0.000 2.339 176 I HA 0.233 4.595 4.170 0.320 0.000 0.245 176 I C 1.007 176.856 176.117 -0.447 0.000 1.096 176 I CA 0.583 61.694 61.300 -0.316 0.000 1.408 176 I CB -1.149 36.591 38.000 -0.434 0.000 1.092 176 I HN 0.178 8.388 8.210 -0.000 0.000 0.423 177 A N 0.687 123.253 122.820 -0.424 0.000 2.594 177 A HA 0.566 5.078 4.320 0.320 0.000 0.296 177 A C -1.060 176.432 177.584 -0.155 0.000 1.056 177 A CA -0.507 51.321 52.037 -0.348 0.000 0.693 177 A CB 1.141 19.791 19.000 -0.583 0.000 1.278 177 A HN 0.000 8.150 8.150 -0.000 0.000 0.408 178 I N 3.393 123.888 120.570 -0.125 0.000 2.297 178 I HA 0.320 4.682 4.170 0.320 0.000 0.291 178 I C -1.913 174.120 176.117 -0.140 0.000 1.033 178 I CA -1.675 59.560 61.300 -0.108 0.000 1.253 178 I CB 0.562 38.483 38.000 -0.131 0.000 1.396 178 I HN 0.459 8.669 8.210 -0.000 0.000 0.476 179 P HA 0.238 4.658 4.420 -0.000 0.000 0.272 179 P C 0.371 177.542 177.300 -0.216 0.000 1.240 179 P CA -0.390 62.508 63.100 -0.336 0.000 0.791 179 P CB 0.947 32.240 31.700 -0.677 0.000 0.978 180 R N -0.064 120.320 120.500 -0.193 0.000 2.140 180 R HA 0.240 4.772 4.340 0.320 0.000 0.213 180 R C 0.083 176.319 176.300 -0.106 0.000 1.059 180 R CA 0.345 56.365 56.100 -0.133 0.000 1.000 180 R CB -0.221 30.013 30.300 -0.110 0.000 0.910 180 R HN 0.201 8.471 8.270 -0.000 0.000 0.455 181 V N 2.050 121.877 119.914 -0.145 0.000 2.638 181 V HA 0.417 4.728 4.120 0.320 0.000 0.306 181 V C -0.667 175.338 176.094 -0.148 0.000 1.052 181 V CA -0.801 61.435 62.300 -0.107 0.000 0.885 181 V CB 2.340 34.107 31.823 -0.093 0.000 0.999 181 V HN 0.126 8.316 8.190 -0.000 0.000 0.424 182 I N 3.542 124.050 120.570 -0.103 0.000 2.389 182 I HA 0.402 4.764 4.170 0.320 0.000 0.288 182 I C -0.704 175.314 176.117 -0.166 0.000 0.999 182 I CA -0.530 60.730 61.300 -0.068 0.000 1.129 182 I CB 1.515 39.565 38.000 0.085 0.000 1.288 182 I HN 0.727 8.937 8.210 -0.000 0.000 0.444 183 H N 5.820 124.699 119.070 -0.318 0.000 2.519 183 H HA 0.607 5.354 4.556 0.320 0.000 0.316 183 H C -0.516 174.679 175.328 -0.221 0.000 1.065 183 H CA -0.205 55.655 56.048 -0.312 0.000 1.264 183 H CB 1.022 30.537 29.762 -0.411 0.000 1.413 183 H HN 0.633 8.913 8.280 -0.000 0.000 0.465 184 S N 2.775 118.053 115.700 -0.703 0.000 2.651 184 S HA 0.357 5.019 4.470 0.320 0.000 0.279 184 S C -0.801 173.606 174.600 -0.322 0.000 1.148 184 S CA -0.943 56.919 58.200 -0.563 0.000 0.837 184 S CB 1.604 64.258 63.200 -0.910 0.000 1.138 184 S HN 0.723 9.033 8.310 -0.000 0.000 0.478 185 D N -0.070 120.301 120.400 -0.049 0.000 2.440 185 D HA 0.195 5.026 4.640 0.320 0.000 0.269 185 D C 0.264 176.767 176.300 0.339 0.000 1.249 185 D CA -0.441 53.652 54.000 0.154 0.000 1.055 185 D CB -0.012 40.889 40.800 0.167 0.000 1.104 185 D HN 0.634 9.004 8.370 -0.000 0.000 0.561 186 Q N -0.786 119.149 119.800 0.225 0.000 2.228 186 Q HA 0.252 4.783 4.340 0.320 0.000 0.211 186 Q C 0.556 176.618 176.000 0.104 0.000 0.890 186 Q CA -0.353 55.519 55.803 0.115 0.000 0.953 186 Q CB 0.475 29.202 28.738 -0.017 0.000 1.053 186 Q HN 0.553 8.823 8.270 -0.000 0.000 0.471 187 G N 0.187 109.110 108.800 0.204 0.000 2.562 187 G HA2 0.106 4.258 3.960 0.320 0.000 0.233 187 G HA3 0.106 4.258 3.960 0.320 0.000 0.233 187 G C 0.976 175.828 174.900 -0.079 0.000 1.266 187 G CA 0.265 45.399 45.100 0.057 0.000 0.852 187 G HN 0.325 8.615 8.290 -0.000 0.000 0.581 188 A N 1.830 124.552 122.820 -0.164 0.000 1.940 188 A HA 0.059 4.571 4.320 0.320 0.000 0.219 188 A C 2.807 180.234 177.584 -0.261 0.000 1.176 188 A CA 2.573 54.503 52.037 -0.179 0.000 0.631 188 A CB -0.776 18.120 19.000 -0.172 0.000 0.814 188 A HN 1.489 9.639 8.150 -0.000 0.000 0.446 189 A N -1.176 121.346 122.820 -0.497 0.000 1.940 189 A HA -0.013 4.499 4.320 0.320 0.000 0.219 189 A C 1.803 179.041 177.584 -0.577 0.000 1.176 189 A CA 1.794 53.447 52.037 -0.641 0.000 0.631 189 A CB -0.638 17.811 19.000 -0.919 0.000 0.814 189 A HN 0.535 8.685 8.150 -0.000 0.000 0.446 190 F N -0.315 119.557 119.950 -0.130 0.000 2.505 190 F HA 0.068 4.782 4.527 0.312 0.000 0.289 190 F C 2.500 178.484 175.800 0.307 0.000 1.101 190 F CA 1.220 59.186 58.000 -0.056 0.000 1.446 190 F CB -0.902 38.161 39.000 0.105 0.000 1.123 190 F HN 0.228 8.528 8.300 -0.000 0.000 0.564 191 T N -2.065 112.629 114.554 0.235 0.000 3.129 191 T HA 0.077 4.619 4.350 0.320 0.000 0.251 191 T C 0.949 175.692 174.700 0.071 0.000 1.117 191 T CA 0.225 62.347 62.100 0.036 0.000 1.034 191 T CB -0.903 67.860 68.868 -0.175 0.000 0.968 191 T HN 0.149 8.389 8.240 -0.000 0.000 0.526 192 S N 1.768 117.536 115.700 0.113 0.000 2.579 192 S HA 0.196 4.858 4.470 0.320 0.000 0.275 192 S C 1.602 176.297 174.600 0.159 0.000 1.345 192 S CA -0.093 58.164 58.200 0.095 0.000 1.031 192 S CB 1.268 64.506 63.200 0.064 0.000 0.892 192 S HN 0.465 8.775 8.310 -0.000 0.000 0.529 193 S N 1.651 117.414 115.700 0.105 0.000 2.461 193 S HA -0.085 4.577 4.470 0.320 0.000 0.228 193 S C 1.599 176.277 174.600 0.131 0.000 1.005 193 S CA 1.063 59.327 58.200 0.106 0.000 0.942 193 S CB -1.267 61.971 63.200 0.064 0.000 0.776 193 S HN 0.799 9.109 8.310 -0.000 0.000 0.514 194 T N 1.664 116.301 114.554 0.138 0.000 2.708 194 T HA 0.001 4.543 4.350 0.320 0.000 0.266 194 T C 1.231 176.084 174.700 0.255 0.000 1.037 194 T CA 1.495 63.690 62.100 0.157 0.000 1.146 194 T CB -0.566 68.372 68.868 0.117 0.000 0.865 194 T HN 0.477 8.717 8.240 -0.000 0.000 0.435 195 F N 2.163 122.189 119.950 0.127 0.000 2.146 195 F HA 0.066 4.784 4.527 0.320 0.000 0.298 195 F C 2.466 178.437 175.800 0.284 0.000 1.096 195 F CA 0.697 58.816 58.000 0.198 0.000 1.275 195 F CB -0.860 38.247 39.000 0.178 0.000 1.008 195 F HN 0.138 8.438 8.300 -0.000 0.000 0.480 196 A N -0.285 122.662 122.820 0.210 0.000 1.908 196 A HA -0.284 4.228 4.320 0.320 0.000 0.218 196 A C 2.214 179.817 177.584 0.030 0.000 1.181 196 A CA 2.039 54.132 52.037 0.093 0.000 0.627 196 A CB -1.030 18.054 19.000 0.139 0.000 0.818 196 A HN 0.542 8.692 8.150 -0.000 0.000 0.445 197 E N -1.787 118.460 120.200 0.078 0.000 2.106 197 E HA -0.202 4.340 4.350 0.320 0.000 0.192 197 E C 1.719 178.349 176.600 0.050 0.000 0.984 197 E CA 1.068 57.501 56.400 0.055 0.000 0.806 197 E CB -0.244 29.501 29.700 0.074 0.000 0.750 197 E HN 0.796 9.156 8.360 -0.000 0.000 0.458 198 W N 0.912 122.153 121.300 -0.098 0.000 2.355 198 W HA -0.163 4.700 4.660 0.338 0.000 0.309 198 W C 2.119 178.518 176.519 -0.200 0.000 1.206 198 W CA 2.259 59.532 57.345 -0.121 0.000 1.284 198 W CB -0.435 28.974 29.460 -0.084 0.000 1.145 198 W HN 0.113 8.293 8.180 -0.000 0.000 0.502 199 A N 0.406 123.111 122.820 -0.192 0.000 1.898 199 A HA -0.196 4.316 4.320 0.320 0.000 0.216 199 A C 2.073 179.462 177.584 -0.326 0.000 1.181 199 A CA 1.849 53.648 52.037 -0.397 0.000 0.620 199 A CB -0.936 17.866 19.000 -0.329 0.000 0.819 199 A HN 0.363 8.513 8.150 -0.000 0.000 0.442 200 K N -0.296 119.984 120.400 -0.199 0.000 2.097 200 K HA -0.154 4.357 4.320 0.320 0.000 0.206 200 K C 1.841 178.340 176.600 -0.169 0.000 1.049 200 K CA 1.517 57.721 56.287 -0.139 0.000 0.933 200 K CB -0.131 32.327 32.500 -0.071 0.000 0.717 200 K HN 0.599 8.849 8.250 -0.000 0.000 0.442 201 E N -0.141 119.931 120.200 -0.212 0.000 2.152 201 E HA -0.109 4.433 4.350 0.320 0.000 0.192 201 E C 1.899 178.331 176.600 -0.279 0.000 0.983 201 E CA 0.576 56.850 56.400 -0.211 0.000 0.818 201 E CB 0.215 29.804 29.700 -0.185 0.000 0.758 201 E HN 0.209 8.569 8.360 -0.000 0.000 0.467 202 R N -0.558 119.680 120.500 -0.435 0.000 2.240 202 R HA 0.026 4.558 4.340 0.320 0.000 0.203 202 R C 1.428 177.550 176.300 -0.297 0.000 1.011 202 R CA 0.847 56.683 56.100 -0.440 0.000 1.007 202 R CB 0.238 30.105 30.300 -0.722 0.000 0.911 202 R HN 0.297 8.567 8.270 -0.000 0.000 0.468 203 G N 1.374 110.023 108.800 -0.251 0.000 2.141 203 G HA2 -0.235 3.917 3.960 0.320 0.000 0.231 203 G HA3 -0.235 3.917 3.960 0.320 0.000 0.231 203 G C 0.147 174.956 174.900 -0.152 0.000 0.984 203 G CA -0.106 44.894 45.100 -0.167 0.000 0.660 203 G HN 0.242 8.532 8.290 -0.000 0.000 0.525 204 I N 1.206 121.653 120.570 -0.206 0.000 2.472 204 I HA 0.324 4.685 4.170 0.320 0.000 0.290 204 I C 0.803 176.867 176.117 -0.088 0.000 1.016 204 I CA -0.869 60.337 61.300 -0.157 0.000 1.348 204 I CB 1.018 38.896 38.000 -0.204 0.000 1.417 204 I HN 0.136 8.346 8.210 -0.000 0.000 0.521 205 H N 6.676 125.663 119.070 -0.138 0.000 2.489 205 H HA 0.465 5.213 4.556 0.320 0.000 0.322 205 H C -1.121 174.125 175.328 -0.137 0.000 1.091 205 H CA -0.710 55.268 56.048 -0.117 0.000 1.291 205 H CB 1.310 31.014 29.762 -0.097 0.000 1.436 205 H HN 0.443 8.723 8.280 -0.000 0.000 0.480 206 L N 4.115 124.948 121.223 -0.649 0.000 2.307 206 L HA 0.294 4.826 4.340 0.320 0.000 0.282 206 L C 0.245 176.678 176.870 -0.728 0.000 1.051 206 L CA -0.271 54.208 54.840 -0.602 0.000 0.804 206 L CB 1.417 43.180 42.059 -0.494 0.000 1.197 206 L HN 0.611 8.841 8.230 -0.000 0.000 0.431 207 E N 3.147 122.962 120.200 -0.642 0.000 2.244 207 E HA 0.408 4.950 4.350 0.320 0.000 0.260 207 E C -1.711 174.595 176.600 -0.490 0.000 0.884 207 E CA -0.580 55.617 56.400 -0.338 0.000 0.777 207 E CB 1.179 30.872 29.700 -0.010 0.000 1.197 207 E HN 0.290 8.650 8.360 -0.000 0.000 0.416 208 F N 1.868 121.819 119.950 0.001 0.000 2.443 208 F HA 0.298 5.016 4.527 0.317 0.000 0.335 208 F C 0.657 176.472 175.800 0.025 0.000 1.104 208 F CA -0.783 57.184 58.000 -0.054 0.000 1.013 208 F CB 1.894 40.894 39.000 0.000 0.000 1.136 208 F HN 0.294 8.594 8.300 -0.000 0.000 0.470 209 S N 0.531 116.329 115.700 0.164 0.000 2.513 209 S HA 0.606 5.268 4.470 0.320 0.000 0.276 209 S C -0.317 174.392 174.600 0.182 0.000 1.254 209 S CA -0.692 57.648 58.200 0.233 0.000 1.053 209 S CB 0.581 63.937 63.200 0.260 0.000 0.958 209 S HN 0.660 8.970 8.310 -0.000 0.000 0.491 210 T N 1.034 115.684 114.554 0.160 0.000 2.807 210 T HA 0.634 5.176 4.350 0.320 0.000 0.279 210 T C -2.041 172.717 174.700 0.098 0.000 0.993 210 T CA -1.382 60.787 62.100 0.115 0.000 0.970 210 T CB 0.036 68.964 68.868 0.100 0.000 0.950 210 T HN 0.583 8.823 8.240 -0.000 0.000 0.441 220 V N 2.514 122.383 119.914 -0.077 0.000 2.237 220 V HA -0.224 4.087 4.120 0.320 0.000 0.245 220 V C 2.415 178.448 176.094 -0.101 0.000 1.046 220 V CA 2.264 64.477 62.300 -0.145 0.000 1.007 220 V CB -0.164 31.575 31.823 -0.140 0.000 0.638 220 V HN 0.642 8.832 8.190 -0.000 0.000 0.445 221 E N 0.677 120.863 120.200 -0.023 0.000 2.031 221 E HA -0.257 4.285 4.350 0.320 0.000 0.193 221 E C 2.348 178.949 176.600 0.002 0.000 0.994 221 E CA 1.902 58.314 56.400 0.020 0.000 0.800 221 E CB -0.383 29.348 29.700 0.052 0.000 0.752 221 E HN 0.753 9.113 8.360 -0.000 0.000 0.447 222 R N 0.936 121.432 120.500 -0.007 0.000 2.096 222 R HA -0.050 4.482 4.340 0.320 0.000 0.235 222 R C 2.106 178.395 176.300 -0.019 0.000 1.127 222 R CA 1.120 57.216 56.100 -0.007 0.000 0.968 222 R CB -0.160 30.138 30.300 -0.004 0.000 0.861 222 R HN -0.090 8.180 8.270 -0.000 0.000 0.440 223 K N 1.059 121.437 120.400 -0.036 0.000 2.062 223 K HA -0.012 4.500 4.320 0.320 0.000 0.205 223 K C 1.703 178.273 176.600 -0.049 0.000 1.051 223 K CA 1.533 57.796 56.287 -0.040 0.000 0.941 223 K CB -0.464 32.006 32.500 -0.051 0.000 0.719 223 K HN 0.420 8.670 8.250 -0.000 0.000 0.440 224 N N 0.478 119.140 118.700 -0.064 0.000 2.104 224 N HA -0.118 4.814 4.740 0.320 0.000 0.190 224 N C 1.763 177.264 175.510 -0.016 0.000 1.024 224 N CA 1.231 54.256 53.050 -0.042 0.000 0.853 224 N CB 0.047 38.518 38.487 -0.026 0.000 1.008 224 N HN 0.032 8.412 8.380 -0.000 0.000 0.424 225 S N 0.729 116.425 115.700 -0.006 0.000 2.356 225 S HA -0.117 4.545 4.470 0.320 0.000 0.223 225 S C 1.171 175.761 174.600 -0.017 0.000 1.032 225 S CA 1.106 59.307 58.200 0.002 0.000 1.005 225 S CB -0.268 62.938 63.200 0.011 0.000 0.867 225 S HN 0.318 8.628 8.310 -0.000 0.000 0.449 226 D N 1.242 121.625 120.400 -0.028 0.000 2.123 226 D HA -0.096 4.736 4.640 0.320 0.000 0.196 226 D C 1.849 178.107 176.300 -0.070 0.000 0.992 226 D CA 0.821 54.795 54.000 -0.044 0.000 0.833 226 D CB -0.340 40.434 40.800 -0.045 0.000 0.954 226 D HN 0.229 8.599 8.370 -0.000 0.000 0.455 227 M N 0.636 120.189 119.600 -0.078 0.000 2.099 227 M HA -0.142 4.530 4.480 0.320 0.000 0.262 227 M C 1.629 177.880 176.300 -0.081 0.000 1.067 227 M CA 1.516 56.752 55.300 -0.106 0.000 1.124 227 M CB -0.159 32.380 32.600 -0.102 0.000 1.353 227 M HN -0.129 8.161 8.290 -0.000 0.000 0.410 228 K N -0.386 119.987 120.400 -0.046 0.000 2.097 228 K HA -0.180 4.332 4.320 0.320 0.000 0.205 228 K C 2.107 178.683 176.600 -0.039 0.000 1.050 228 K CA 1.488 57.757 56.287 -0.029 0.000 0.938 228 K CB -0.258 32.246 32.500 0.008 0.000 0.718 228 K HN 0.401 8.651 8.250 -0.000 0.000 0.442 229 R N 1.428 121.905 120.500 -0.038 0.000 2.073 229 R HA -0.104 4.428 4.340 0.320 0.000 0.234 229 R C 2.270 178.534 176.300 -0.060 0.000 1.134 229 R CA 1.111 57.186 56.100 -0.042 0.000 0.952 229 R CB -0.375 29.906 30.300 -0.032 0.000 0.850 229 R HN 0.156 8.426 8.270 -0.000 0.000 0.433 230 L N 1.052 122.231 121.223 -0.073 0.000 2.046 230 L HA -0.144 4.388 4.340 0.320 0.000 0.208 230 L C 2.109 178.923 176.870 -0.093 0.000 1.077 230 L CA 1.614 56.402 54.840 -0.087 0.000 0.747 230 L CB -0.838 41.152 42.059 -0.114 0.000 0.896 230 L HN 0.411 8.641 8.230 -0.000 0.000 0.432 231 L N 0.354 121.518 121.223 -0.098 0.000 2.012 231 L HA -0.193 4.339 4.340 0.320 0.000 0.210 231 L C 2.506 179.305 176.870 -0.119 0.000 1.073 231 L CA 2.479 57.256 54.840 -0.104 0.000 0.748 231 L CB -1.106 40.896 42.059 -0.094 0.000 0.891 231 L HN 0.249 8.479 8.230 -0.000 0.000 0.431 232 T N -0.532 113.954 114.554 -0.112 0.000 2.684 232 T HA -0.220 4.321 4.350 0.320 0.000 0.267 232 T C 1.908 176.530 174.700 -0.130 0.000 1.036 232 T CA 1.714 63.731 62.100 -0.139 0.000 1.148 232 T CB -0.192 68.614 68.868 -0.103 0.000 0.863 232 T HN 0.325 8.565 8.240 -0.000 0.000 0.436 233 K N 0.553 120.897 120.400 -0.093 0.000 2.097 233 K HA 0.024 4.536 4.320 0.320 0.000 0.206 233 K C 2.235 178.793 176.600 -0.071 0.000 1.049 233 K CA 0.947 57.190 56.287 -0.073 0.000 0.933 233 K CB -0.309 32.157 32.500 -0.057 0.000 0.717 233 K HN 0.312 8.562 8.250 -0.000 0.000 0.442 234 L N 0.634 121.810 121.223 -0.078 0.000 2.072 234 L HA -0.158 4.374 4.340 0.320 0.000 0.205 234 L C 2.238 179.076 176.870 -0.053 0.000 1.079 234 L CA 0.990 55.794 54.840 -0.059 0.000 0.752 234 L CB -0.320 41.701 42.059 -0.062 0.000 0.906 234 L HN 0.164 8.394 8.230 -0.000 0.000 0.436 235 L N -1.310 119.844 121.223 -0.115 0.000 2.072 235 L HA -0.133 4.399 4.340 0.320 0.000 0.205 235 L C 2.528 179.296 176.870 -0.171 0.000 1.079 235 L CA 0.555 55.294 54.840 -0.169 0.000 0.752 235 L CB -0.580 41.205 42.059 -0.456 0.000 0.906 235 L HN 0.044 8.274 8.230 -0.000 0.000 0.436 236 V N 0.735 120.543 119.914 -0.178 0.000 2.332 236 V HA -0.217 4.095 4.120 0.320 0.000 0.248 236 V C 2.593 178.680 176.094 -0.011 0.000 1.055 236 V CA 2.023 64.262 62.300 -0.100 0.000 1.038 236 V CB -1.244 30.522 31.823 -0.096 0.000 0.651 236 V HN 0.586 8.776 8.190 -0.000 0.000 0.450 237 G N 0.651 109.444 108.800 -0.011 0.000 2.535 237 G HA2 -0.166 3.985 3.960 0.320 0.000 0.218 237 G HA3 -0.166 3.985 3.960 0.320 0.000 0.218 237 G C 0.940 175.869 174.900 0.047 0.000 1.122 237 G CA 0.172 45.280 45.100 0.013 0.000 0.769 237 G HN 0.519 8.809 8.290 -0.000 0.000 0.549 238 R N 0.220 120.776 120.500 0.092 0.000 2.748 238 R HA 0.187 4.719 4.340 0.320 0.000 0.283 238 R C -2.198 174.244 176.300 0.236 0.000 1.507 238 R CA -1.547 54.636 56.100 0.138 0.000 1.666 238 R CB 1.277 31.665 30.300 0.147 0.000 1.237 238 R HN 0.151 8.421 8.270 -0.000 0.000 0.633 239 P HA -0.159 4.261 4.420 -0.000 0.000 0.218 239 P C 1.201 178.664 177.300 0.271 0.000 1.149 239 P CA 1.582 64.840 63.100 0.264 0.000 0.817 239 P CB 0.282 32.065 31.700 0.138 0.000 0.785 240 T N -4.138 110.498 114.554 0.137 0.000 3.039 240 T HA 0.154 4.696 4.350 0.320 0.000 0.250 240 T C 1.655 176.342 174.700 -0.022 0.000 1.052 240 T CA 0.399 62.525 62.100 0.043 0.000 1.125 240 T CB -0.289 68.596 68.868 0.029 0.000 0.908 240 T HN -0.070 8.170 8.240 -0.000 0.000 0.473 241 K N 0.734 121.153 120.400 0.032 0.000 2.374 241 K HA 0.159 4.671 4.320 0.320 0.000 0.196 241 K C 1.828 178.448 176.600 0.035 0.000 1.023 241 K CA -0.055 56.239 56.287 0.012 0.000 1.103 241 K CB -0.067 32.454 32.500 0.035 0.000 0.848 241 K HN 0.729 8.979 8.250 -0.000 0.000 0.528 242 W N 0.133 121.471 121.300 0.064 0.000 2.374 242 W HA -0.234 4.606 4.660 0.300 0.000 0.288 242 W C 1.449 177.998 176.519 0.051 0.000 1.218 242 W CA 0.344 57.715 57.345 0.043 0.000 1.245 242 W CB -1.052 28.431 29.460 0.038 0.000 1.126 242 W HN 0.037 8.217 8.180 -0.000 0.000 0.545 243 Y N 2.953 122.861 120.300 -0.653 0.000 2.163 243 Y HA -0.211 4.495 4.550 0.259 0.000 0.288 243 Y C 2.198 177.969 175.900 -0.215 0.000 1.136 243 Y CA 2.427 60.166 58.100 -0.602 0.000 1.147 243 Y CB -0.813 37.164 38.460 -0.806 0.000 0.987 243 Y HN -0.202 8.078 8.280 -0.000 0.000 0.509 244 D N 0.279 120.556 120.400 -0.206 0.000 2.218 244 D HA -0.142 4.690 4.640 0.320 0.000 0.204 244 D C 1.852 178.052 176.300 -0.167 0.000 0.976 244 D CA 1.444 55.329 54.000 -0.192 0.000 0.853 244 D CB -0.101 40.673 40.800 -0.042 0.000 0.939 244 D HN 0.435 8.805 8.370 -0.000 0.000 0.481 245 L N 0.323 121.495 121.223 -0.085 0.000 2.567 245 L HA 0.099 4.631 4.340 0.320 0.000 0.225 245 L C 2.311 179.161 176.870 -0.033 0.000 1.119 245 L CA -0.144 54.676 54.840 -0.033 0.000 0.871 245 L CB 0.229 42.305 42.059 0.029 0.000 1.036 245 L HN 0.005 8.235 8.230 -0.000 0.000 0.459 246 L N 1.139 122.331 121.223 -0.052 0.000 1.990 246 L HA -0.185 4.346 4.340 0.320 0.000 0.213 246 L C -0.216 176.607 176.870 -0.078 0.000 1.072 246 L CA 2.214 57.040 54.840 -0.024 0.000 0.755 246 L CB -1.210 40.833 42.059 -0.027 0.000 0.889 246 L HN 0.237 8.467 8.230 -0.000 0.000 0.432 247 P HA -0.134 4.286 4.420 -0.000 0.000 0.218 247 P C 1.877 179.138 177.300 -0.066 0.000 1.148 247 P CA 1.048 64.096 63.100 -0.087 0.000 0.822 247 P CB 0.075 31.723 31.700 -0.086 0.000 0.784 248 V N -0.832 119.044 119.914 -0.065 0.000 2.453 248 V HA -0.162 4.150 4.120 0.320 0.000 0.247 248 V C 2.445 178.493 176.094 -0.077 0.000 1.048 248 V CA 1.442 63.705 62.300 -0.062 0.000 1.049 248 V CB -1.046 30.747 31.823 -0.051 0.000 0.672 248 V HN -0.033 8.157 8.190 -0.000 0.000 0.457 249 V N -0.078 119.794 119.914 -0.070 0.000 2.255 249 V HA -0.375 3.937 4.120 0.320 0.000 0.247 249 V C 2.435 178.456 176.094 -0.122 0.000 1.051 249 V CA 2.567 64.817 62.300 -0.084 0.000 1.018 249 V CB -0.730 31.057 31.823 -0.059 0.000 0.641 249 V HN 0.611 8.801 8.190 -0.000 0.000 0.445 250 Q N -0.697 119.026 119.800 -0.127 0.000 2.061 250 Q HA -0.228 4.303 4.340 0.320 0.000 0.204 250 Q C 2.382 178.260 176.000 -0.203 0.000 0.984 250 Q CA 1.911 57.602 55.803 -0.187 0.000 0.846 250 Q CB -0.207 28.427 28.738 -0.173 0.000 0.902 250 Q HN 0.558 8.828 8.270 -0.000 0.000 0.421 251 L N 0.318 121.464 121.223 -0.129 0.000 1.970 251 L HA -0.211 4.321 4.340 0.320 0.000 0.212 251 L C 2.347 179.115 176.870 -0.171 0.000 1.071 251 L CA 2.174 56.950 54.840 -0.107 0.000 0.751 251 L CB -1.228 40.791 42.059 -0.066 0.000 0.889 251 L HN 0.420 8.650 8.230 -0.000 0.000 0.432 252 A N -0.445 122.277 122.820 -0.163 0.000 1.908 252 A HA -0.276 4.236 4.320 0.320 0.000 0.218 252 A C 2.226 179.717 177.584 -0.155 0.000 1.181 252 A CA 2.089 54.028 52.037 -0.164 0.000 0.627 252 A CB -0.448 18.474 19.000 -0.131 0.000 0.818 252 A HN 0.523 8.673 8.150 -0.000 0.000 0.445 253 M N -0.476 119.020 119.600 -0.173 0.000 2.059 253 M HA -0.149 4.523 4.480 0.320 0.000 0.259 253 M C 1.686 177.882 176.300 -0.174 0.000 1.072 253 M CA 1.509 56.698 55.300 -0.184 0.000 1.117 253 M CB -0.510 31.958 32.600 -0.221 0.000 1.320 253 M HN 0.370 8.659 8.290 -0.000 0.000 0.408 254 N N 0.615 119.156 118.700 -0.266 0.000 2.443 254 N HA -0.083 4.848 4.740 0.320 0.000 0.184 254 N C 0.326 175.824 175.510 -0.019 0.000 1.037 254 N CA 0.872 53.761 53.050 -0.268 0.000 0.896 254 N CB -0.403 37.689 38.487 -0.657 0.000 0.959 254 N HN 0.408 8.788 8.380 -0.000 0.000 0.442 255 N N 0.203 118.863 118.700 -0.067 0.000 2.389 255 N HA 0.077 5.008 4.740 0.320 0.000 0.260 255 N C -0.639 174.852 175.510 -0.031 0.000 1.191 255 N CA 0.146 53.160 53.050 -0.060 0.000 0.885 255 N CB 0.858 39.184 38.487 -0.269 0.000 1.162 255 N HN -0.057 8.323 8.380 -0.000 0.000 0.512 256 T N 0.572 115.142 114.554 0.026 0.000 2.792 256 T HA 0.149 4.691 4.350 0.320 0.000 0.280 256 T C -0.350 174.456 174.700 0.177 0.000 0.990 256 T CA -0.433 61.720 62.100 0.089 0.000 0.960 256 T CB 1.347 70.248 68.868 0.056 0.000 0.939 256 T HN 0.137 8.377 8.240 -0.000 0.000 0.439 257 Y N 3.295 123.632 120.300 0.062 0.000 2.810 257 Y HA 0.190 4.932 4.550 0.320 0.000 0.332 257 Y C 0.628 176.511 175.900 -0.029 0.000 1.243 257 Y CA 0.462 58.575 58.100 0.022 0.000 1.537 257 Y CB 0.421 38.882 38.460 0.002 0.000 1.265 257 Y HN 0.544 8.824 8.280 -0.000 0.000 0.572 258 S N 7.584 122.793 115.700 -0.819 0.000 2.474 258 S HA 0.406 5.068 4.470 0.320 0.000 0.321 258 S C -1.965 171.935 174.600 -1.167 0.000 1.080 258 S CA -1.704 55.826 58.200 -1.117 0.000 1.106 258 S CB 1.512 64.149 63.200 -0.939 0.000 0.984 258 S HN 0.616 8.926 8.310 -0.000 0.000 0.464 259 P HA -0.085 4.335 4.420 -0.000 0.000 0.218 259 P C 1.433 178.519 177.300 -0.355 0.000 1.148 259 P CA 0.637 63.476 63.100 -0.435 0.000 0.822 259 P CB 0.119 31.727 31.700 -0.153 0.000 0.784 260 V N -0.791 118.885 119.914 -0.396 0.000 2.270 260 V HA -0.186 4.126 4.120 0.320 0.000 0.245 260 V C 2.287 178.245 176.094 -0.227 0.000 1.043 260 V CA 1.572 63.719 62.300 -0.256 0.000 1.014 260 V CB -1.122 30.565 31.823 -0.226 0.000 0.645 260 V HN 0.022 8.212 8.190 -0.000 0.000 0.447 261 L N -0.652 120.396 121.223 -0.292 0.000 2.156 261 L HA 0.013 4.545 4.340 0.320 0.000 0.208 261 L C 1.717 178.511 176.870 -0.127 0.000 1.095 261 L CA 1.425 56.168 54.840 -0.161 0.000 0.770 261 L CB -0.818 41.158 42.059 -0.138 0.000 0.914 261 L HN 0.375 8.605 8.230 -0.000 0.000 0.439 262 K N -2.578 117.601 120.400 -0.368 0.000 3.553 262 K HA -0.226 4.286 4.320 0.320 0.000 0.303 262 K C -0.572 175.621 176.600 -0.679 0.000 1.327 262 K CA 1.024 57.042 56.287 -0.449 0.000 0.983 262 K CB -1.660 30.640 32.500 -0.334 0.000 1.275 262 K HN 0.307 8.557 8.250 -0.000 0.000 0.453 263 Y N -0.392 119.815 120.300 -0.154 0.000 2.715 263 Y HA 0.325 5.066 4.550 0.319 0.000 0.331 263 Y C 0.861 176.732 175.900 -0.049 0.000 1.197 263 Y CA -0.439 57.669 58.100 0.012 0.000 1.079 263 Y CB 0.851 39.339 38.460 0.046 0.000 1.298 263 Y HN 0.009 8.289 8.280 -0.000 0.000 0.477 264 T N -2.017 112.692 114.554 0.259 0.000 2.899 264 T HA 0.287 4.829 4.350 0.320 0.000 0.284 264 T C -2.366 172.454 174.700 0.200 0.000 1.004 264 T CA -1.902 60.307 62.100 0.182 0.000 1.043 264 T CB 1.577 70.573 68.868 0.213 0.000 1.013 264 T HN 0.264 8.504 8.240 -0.000 0.000 0.518 265 P HA -0.055 4.365 4.420 -0.000 0.000 0.218 265 P C 1.243 178.786 177.300 0.405 0.000 1.149 265 P CA 1.075 64.302 63.100 0.212 0.000 0.817 265 P CB -0.111 31.659 31.700 0.116 0.000 0.785 266 H N -0.008 119.301 119.070 0.399 0.000 2.319 266 H HA -0.139 4.607 4.556 0.318 0.000 0.299 266 H C 2.085 177.653 175.328 0.400 0.000 1.092 266 H CA 1.846 58.228 56.048 0.558 0.000 1.302 266 H CB -0.305 29.727 29.762 0.450 0.000 1.373 266 H HN 0.055 8.335 8.280 -0.000 0.000 0.497 267 Q N -0.096 119.972 119.800 0.448 0.000 2.096 267 Q HA -0.187 4.345 4.340 0.320 0.000 0.208 267 Q C 2.411 178.482 176.000 0.118 0.000 0.993 267 Q CA 1.869 57.843 55.803 0.285 0.000 0.862 267 Q CB -0.084 28.809 28.738 0.257 0.000 0.915 267 Q HN 0.544 8.814 8.270 -0.000 0.000 0.416 268 L N -0.238 121.035 121.223 0.083 0.000 2.291 268 L HA -0.120 4.412 4.340 0.320 0.000 0.214 268 L C 2.134 178.948 176.870 -0.094 0.000 1.120 268 L CA 0.207 55.028 54.840 -0.031 0.000 0.799 268 L CB -0.143 41.910 42.059 -0.010 0.000 0.925 268 L HN 0.245 8.475 8.230 -0.000 0.000 0.446 269 L N -1.396 119.750 121.223 -0.129 0.000 2.202 269 L HA 0.058 4.590 4.340 0.320 0.000 0.205 269 L C 1.589 178.156 176.870 -0.504 0.000 1.083 269 L CA 1.606 56.197 54.840 -0.414 0.000 0.790 269 L CB -0.058 41.556 42.059 -0.742 0.000 0.942 269 L HN -0.002 8.228 8.230 -0.000 0.000 0.452 270 F N 0.128 119.938 119.950 -0.233 0.000 2.678 270 F HA 0.565 5.281 4.527 0.315 0.000 0.305 270 F C 0.984 176.748 175.800 -0.061 0.000 1.090 270 F CA 0.251 58.148 58.000 -0.172 0.000 1.272 270 F CB 0.231 39.058 39.000 -0.288 0.000 1.060 270 F HN 0.072 8.372 8.300 -0.000 0.000 0.576 271 G N 0.783 109.630 108.800 0.077 0.000 3.225 271 G HA2 -0.168 3.984 3.960 0.320 0.000 0.686 271 G HA3 -0.168 3.984 3.960 0.320 0.000 0.686 271 G C 0.465 175.406 174.900 0.068 0.000 1.105 271 G CA -0.622 44.505 45.100 0.046 0.000 0.831 271 G HN 0.173 8.463 8.290 -0.000 0.000 0.578 272 I N 0.592 121.159 120.570 -0.005 0.000 2.208 272 I HA -0.109 4.253 4.170 0.320 0.000 0.245 272 I C 2.083 178.244 176.117 0.073 0.000 1.097 272 I CA 1.844 63.147 61.300 0.005 0.000 1.363 272 I CB 0.006 37.919 38.000 -0.145 0.000 1.051 272 I HN 0.551 8.761 8.210 -0.000 0.000 0.413 273 D N 0.179 120.612 120.400 0.055 0.000 2.342 273 D HA 0.069 4.901 4.640 0.320 0.000 0.221 273 D C 0.488 176.829 176.300 0.067 0.000 1.101 273 D CA 0.084 54.123 54.000 0.064 0.000 0.837 273 D CB 0.197 41.025 40.800 0.048 0.000 0.938 273 D HN 0.017 8.387 8.370 -0.000 0.000 0.508 274 S N 0.014 115.764 115.700 0.083 0.000 2.573 274 S HA -0.013 4.649 4.470 0.320 0.000 0.277 274 S C 0.345 174.989 174.600 0.073 0.000 1.346 274 S CA -0.343 57.907 58.200 0.085 0.000 1.034 274 S CB 0.428 63.701 63.200 0.122 0.000 0.879 274 S HN 0.281 8.591 8.310 -0.000 0.000 0.528 275 N N 2.013 120.740 118.700 0.044 0.000 2.399 275 N HA 0.061 4.993 4.740 0.320 0.000 0.259 275 N C 0.127 175.626 175.510 -0.019 0.000 1.160 275 N CA -0.341 52.719 53.050 0.018 0.000 0.946 275 N CB 0.359 38.848 38.487 0.004 0.000 1.156 275 N HN 0.629 9.009 8.380 -0.000 0.000 0.489 276 T N 1.364 115.904 114.554 -0.023 0.000 2.918 276 T HA 0.195 4.737 4.350 0.320 0.000 0.302 276 T C -1.803 172.680 174.700 -0.362 0.000 1.045 276 T CA -1.387 60.628 62.100 -0.143 0.000 1.114 276 T CB 1.213 70.089 68.868 0.013 0.000 0.965 276 T HN 0.305 8.545 8.240 -0.000 0.000 0.540 277 P HA 0.201 4.621 4.420 -0.000 0.000 0.259 277 P C -0.789 176.055 177.300 -0.759 0.000 1.307 277 P CA 0.243 62.896 63.100 -0.744 0.000 0.768 277 P CB -0.477 30.740 31.700 -0.804 0.000 1.199 278 F N -1.506 118.395 119.950 -0.082 0.000 2.482 278 F HA 0.572 5.289 4.527 0.316 0.000 0.331 278 F C 1.432 177.205 175.800 -0.044 0.000 1.115 278 F CA -1.202 56.756 58.000 -0.070 0.000 0.955 278 F CB 1.193 40.136 39.000 -0.095 0.000 1.136 278 F HN -0.256 8.044 8.300 -0.000 0.000 0.452 279 A N 1.912 124.811 122.820 0.132 0.000 1.872 279 A HA -0.059 4.453 4.320 0.320 0.000 0.214 279 A C 0.860 178.486 177.584 0.070 0.000 1.187 279 A CA 0.988 53.068 52.037 0.071 0.000 0.614 279 A CB -0.200 18.827 19.000 0.044 0.000 0.826 279 A HN 0.632 8.782 8.150 -0.000 0.000 0.442 280 N N -0.478 118.264 118.700 0.070 0.000 2.424 280 N HA 0.296 5.228 4.740 0.320 0.000 0.271 280 N C 0.185 175.705 175.510 0.015 0.000 0.985 280 N CA -0.203 52.867 53.050 0.033 0.000 0.921 280 N CB 1.729 40.222 38.487 0.011 0.000 1.149 280 N HN 0.195 8.575 8.380 -0.000 0.000 0.492 281 Q N 1.776 121.580 119.800 0.007 0.000 2.245 281 Q HA 0.044 4.576 4.340 0.320 0.000 0.201 281 Q C 0.350 176.303 176.000 -0.079 0.000 0.955 281 Q CA 1.403 57.189 55.803 -0.028 0.000 0.870 281 Q CB 0.295 29.038 28.738 0.009 0.000 0.945 281 Q HN 0.574 8.844 8.270 -0.000 0.000 0.461 282 D N -1.763 118.604 120.400 -0.054 0.000 2.213 282 D HA -0.052 4.780 4.640 0.320 0.000 0.205 282 D C 1.473 177.729 176.300 -0.074 0.000 0.961 282 D CA 1.574 55.538 54.000 -0.059 0.000 0.853 282 D CB 0.144 40.922 40.800 -0.037 0.000 0.967 282 D HN 0.432 8.802 8.370 -0.000 0.000 0.496 283 T N -2.200 112.312 114.554 -0.070 0.000 3.014 283 T HA 0.112 4.654 4.350 0.320 0.000 0.250 283 T C 1.296 175.932 174.700 -0.106 0.000 1.060 283 T CA -0.136 61.922 62.100 -0.070 0.000 1.040 283 T CB -0.007 68.838 68.868 -0.039 0.000 0.971 283 T HN 0.148 8.388 8.240 -0.000 0.000 0.497 284 L N 1.750 122.879 121.223 -0.156 0.000 3.839 284 L HA -0.235 4.297 4.340 0.320 0.000 0.416 284 L C -0.248 176.586 176.870 -0.060 0.000 1.195 284 L CA 0.674 55.353 54.840 -0.267 0.000 0.946 284 L CB -2.240 39.520 42.059 -0.498 0.000 1.891 284 L HN 0.364 8.594 8.230 -0.000 0.000 0.963 285 D N -2.550 117.855 120.400 0.009 0.000 3.059 285 D HA -0.178 4.653 4.640 0.320 0.000 0.220 285 D C 0.109 176.416 176.300 0.013 0.000 1.169 285 D CA 0.922 54.947 54.000 0.041 0.000 0.902 285 D CB -0.630 40.230 40.800 0.100 0.000 1.116 285 D HN 0.197 8.567 8.370 -0.000 0.000 0.417 286 L N 0.757 121.970 121.223 -0.017 0.000 2.360 286 L HA 0.221 4.752 4.340 0.320 0.000 0.276 286 L C 1.885 178.747 176.870 -0.014 0.000 1.121 286 L CA 0.848 55.675 54.840 -0.021 0.000 0.845 286 L CB 1.008 43.041 42.059 -0.043 0.000 1.143 286 L HN -0.094 8.136 8.230 -0.000 0.000 0.452 287 T N 2.066 116.615 114.554 -0.008 0.000 2.980 287 T HA 0.163 4.705 4.350 0.320 0.000 0.239 287 T C 0.875 175.570 174.700 -0.008 0.000 1.011 287 T CA 0.030 62.127 62.100 -0.006 0.000 1.171 287 T CB 0.047 68.914 68.868 -0.001 0.000 0.873 287 T HN 0.365 8.605 8.240 -0.000 0.000 0.431 288 R N 2.140 122.635 120.500 -0.008 0.000 2.623 288 R HA 0.094 4.626 4.340 0.320 0.000 0.271 288 R C 1.554 177.848 176.300 -0.009 0.000 1.043 288 R CA -0.051 56.045 56.100 -0.007 0.000 1.083 288 R CB 0.464 30.760 30.300 -0.006 0.000 0.974 288 R HN 0.351 8.621 8.270 -0.000 0.000 0.436 289 E N 3.005 123.201 120.200 -0.007 0.000 2.070 289 E HA -0.311 4.231 4.350 0.320 0.000 0.197 289 E C 1.238 177.833 176.600 -0.009 0.000 1.004 289 E CA 2.400 58.796 56.400 -0.008 0.000 0.805 289 E CB 0.077 29.774 29.700 -0.005 0.000 0.744 289 E HN 0.754 9.114 8.360 -0.000 0.000 0.451 290 E N -0.093 120.103 120.200 -0.006 0.000 2.268 290 E HA -0.195 4.347 4.350 0.320 0.000 0.195 290 E C 1.899 178.494 176.600 -0.009 0.000 0.995 290 E CA 1.240 57.637 56.400 -0.004 0.000 0.836 290 E CB -0.185 29.516 29.700 0.002 0.000 0.763 290 E HN 0.449 8.809 8.360 -0.000 0.000 0.491 291 E N 0.567 120.759 120.200 -0.014 0.000 2.112 291 E HA -0.066 4.476 4.350 0.320 0.000 0.190 291 E C 2.069 178.650 176.600 -0.031 0.000 0.979 291 E CA 0.340 56.726 56.400 -0.023 0.000 0.814 291 E CB 0.081 29.767 29.700 -0.024 0.000 0.762 291 E HN 0.214 8.574 8.360 -0.000 0.000 0.460 292 L N 1.122 122.329 121.223 -0.028 0.000 2.046 292 L HA -0.139 4.393 4.340 0.320 0.000 0.208 292 L C 2.344 179.196 176.870 -0.030 0.000 1.077 292 L CA 1.519 56.340 54.840 -0.032 0.000 0.747 292 L CB -1.220 40.824 42.059 -0.026 0.000 0.896 292 L HN 0.082 8.312 8.230 -0.000 0.000 0.432 293 S N 0.039 115.725 115.700 -0.023 0.000 2.370 293 S HA -0.176 4.486 4.470 0.320 0.000 0.226 293 S C 2.093 176.679 174.600 -0.025 0.000 1.033 293 S CA 0.998 59.186 58.200 -0.020 0.000 1.011 293 S CB -0.333 62.859 63.200 -0.013 0.000 0.852 293 S HN 0.320 8.630 8.310 -0.000 0.000 0.457 294 L N 0.608 121.815 121.223 -0.027 0.000 2.012 294 L HA -0.156 4.376 4.340 0.320 0.000 0.210 294 L C 2.467 179.308 176.870 -0.049 0.000 1.073 294 L CA 1.122 55.941 54.840 -0.035 0.000 0.748 294 L CB -0.482 41.557 42.059 -0.033 0.000 0.891 294 L HN 0.299 8.529 8.230 -0.000 0.000 0.431 295 L N 0.041 121.231 121.223 -0.054 0.000 1.989 295 L HA -0.271 4.261 4.340 0.320 0.000 0.211 295 L C 2.558 179.397 176.870 -0.052 0.000 1.071 295 L CA 2.150 56.950 54.840 -0.066 0.000 0.749 295 L CB -0.773 41.241 42.059 -0.076 0.000 0.890 295 L HN 0.307 8.537 8.230 -0.000 0.000 0.431 296 Q N -0.031 119.746 119.800 -0.039 0.000 2.135 296 Q HA -0.282 4.250 4.340 0.320 0.000 0.204 296 Q C 2.198 178.185 176.000 -0.021 0.000 0.981 296 Q CA 2.405 58.193 55.803 -0.026 0.000 0.856 296 Q CB -0.466 28.259 28.738 -0.022 0.000 0.902 296 Q HN 0.701 8.971 8.270 -0.000 0.000 0.425 297 E N -0.715 119.468 120.200 -0.028 0.000 2.107 297 E HA -0.082 4.460 4.350 0.320 0.000 0.191 297 E C 1.897 178.472 176.600 -0.042 0.000 0.982 297 E CA 1.018 57.401 56.400 -0.029 0.000 0.809 297 E CB -0.079 29.602 29.700 -0.031 0.000 0.756 297 E HN 0.538 8.898 8.360 -0.000 0.000 0.459 298 I N 0.396 120.930 120.570 -0.060 0.000 2.233 298 I HA -0.223 4.138 4.170 0.320 0.000 0.243 298 I C 2.538 178.604 176.117 -0.085 0.000 1.093 298 I CA 0.827 62.072 61.300 -0.093 0.000 1.380 298 I CB -0.205 37.729 38.000 -0.109 0.000 1.067 298 I HN 0.020 8.230 8.210 -0.000 0.000 0.413 299 R N 0.332 120.805 120.500 -0.044 0.000 2.127 299 R HA -0.160 4.372 4.340 0.320 0.000 0.238 299 R C 2.075 178.412 176.300 0.062 0.000 1.134 299 R CA 2.010 58.112 56.100 0.003 0.000 0.975 299 R CB -0.479 29.828 30.300 0.012 0.000 0.865 299 R HN 0.508 8.778 8.270 -0.000 0.000 0.447 300 T N -3.229 111.361 114.554 0.060 0.000 3.086 300 T HA 0.087 4.629 4.350 0.320 0.000 0.250 300 T C 1.372 176.180 174.700 0.181 0.000 1.074 300 T CA 0.556 62.745 62.100 0.149 0.000 0.988 300 T CB 0.439 69.351 68.868 0.072 0.000 0.988 300 T HN 0.192 8.432 8.240 -0.000 0.000 0.530 301 S N -0.536 115.181 115.700 0.028 0.000 2.651 301 S HA 0.336 4.997 4.470 0.320 0.000 0.259 301 S C 1.553 176.044 174.600 -0.182 0.000 1.073 301 S CA -0.459 57.725 58.200 -0.027 0.000 1.090 301 S CB -0.499 62.679 63.200 -0.036 0.000 1.042 301 S HN 0.289 8.599 8.310 -0.000 0.000 0.581 302 L N 0.056 121.091 121.223 -0.312 0.000 2.042 302 L HA -0.014 4.517 4.340 0.320 0.000 0.210 302 L C 1.125 177.511 176.870 -0.807 0.000 1.076 302 L CA 1.746 56.228 54.840 -0.596 0.000 0.749 302 L CB -0.163 41.446 42.059 -0.750 0.000 0.893 302 L HN 0.486 8.716 8.230 -0.000 0.000 0.432 303 Y N -3.044 117.016 120.300 -0.400 0.000 2.641 303 Y HA 0.219 4.961 4.550 0.320 0.000 0.248 303 Y C -0.222 175.435 175.900 -0.405 0.000 1.170 303 Y CA -0.797 57.067 58.100 -0.393 0.000 1.201 303 Y CB 0.482 38.726 38.460 -0.361 0.000 1.232 303 Y HN 0.110 8.390 8.280 -0.000 0.000 0.537 304 H N 1.375 120.484 119.070 0.065 0.000 2.685 304 H HA 0.316 5.065 4.556 0.321 0.000 0.307 304 H C -2.318 173.015 175.328 0.008 0.000 1.017 304 H CA -2.411 53.662 56.048 0.041 0.000 1.237 304 H CB 0.808 30.591 29.762 0.034 0.000 1.409 304 H HN 0.169 8.449 8.280 -0.000 0.000 0.488 305 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 305 P CA 0.000 63.129 63.100 0.048 0.000 0.800 305 P CB 0.000 31.722 31.700 0.036 0.000 0.726