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 1cyl_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKTLNSLTEQ KTLcTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRcLGATA QQFHRHKQLI RFLKRLDRNL WGLAGLNScP DATA SEQUENCE VKEANQSTLE NFLERLKTIM REKYSKcSS 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 H HA 0.000 4.567 4.556 0.018 0.000 0.296 1 H C 0.000 175.342 175.328 0.023 0.000 0.993 1 H CA 0.000 56.061 56.048 0.021 0.000 1.023 1 H CB 0.000 29.776 29.762 0.024 0.000 1.292 2 K N -0.789 119.449 120.400 -0.270 0.000 2.433 2 K HA 0.344 4.620 4.320 -0.072 0.000 0.252 2 K C -1.443 175.130 176.600 -0.046 0.000 1.015 2 K CA -1.239 54.950 56.287 -0.163 0.000 0.860 2 K CB 1.444 33.795 32.500 -0.247 0.000 1.359 2 K HN 0.016 7.863 8.250 -0.671 0.000 0.452 3 c N 1.259 119.869 118.600 0.016 0.000 2.641 3 c HA -0.149 4.500 4.570 0.132 0.000 0.412 3 c C -0.730 173.400 174.090 0.066 0.000 1.312 3 c CA 0.966 57.356 56.329 0.102 0.000 1.838 3 c CB -0.067 42.562 42.510 0.198 0.000 2.682 3 c HN 0.398 8.630 8.230 0.003 0.000 0.627 4 D N 1.935 122.378 120.400 0.072 0.000 2.326 4 D HA 0.214 4.874 4.640 0.035 0.000 0.248 4 D C 0.496 176.795 176.300 -0.002 0.000 1.001 4 D CA -0.971 53.052 54.000 0.037 0.000 0.961 4 D CB 1.418 42.246 40.800 0.046 0.000 1.183 4 D HN -0.012 8.412 8.370 0.089 0.000 0.502 5 I N 0.749 121.312 120.570 -0.011 0.000 2.546 5 I HA -0.260 3.883 4.170 -0.044 0.000 0.255 5 I C 1.541 177.616 176.117 -0.070 0.000 1.163 5 I CA 2.527 63.805 61.300 -0.038 0.000 1.457 5 I CB -0.701 37.285 38.000 -0.023 0.000 1.092 5 I HN 0.502 8.713 8.210 0.003 0.000 0.434 6 T N 1.056 115.575 114.554 -0.058 0.000 2.635 6 T HA -0.255 4.200 4.350 -0.072 -0.148 0.267 6 T C 2.262 176.882 174.700 -0.132 0.000 1.040 6 T CA 4.475 66.529 62.100 -0.078 0.000 1.156 6 T CB -0.638 68.196 68.868 -0.057 0.000 0.863 6 T HN 0.162 8.360 8.240 -0.033 0.022 0.430 7 L N -2.213 118.914 121.223 -0.160 0.000 2.023 7 L HA -0.149 4.047 4.340 -0.240 0.000 0.205 7 L C 1.464 178.103 176.870 -0.385 0.000 1.073 7 L CA 2.919 57.602 54.840 -0.260 0.000 0.745 7 L CB -1.235 40.676 42.059 -0.248 0.000 0.900 7 L HN -0.815 7.345 8.230 -0.117 0.000 0.435 8 Q N -0.501 119.038 119.800 -0.435 0.000 2.197 8 Q HA -0.445 3.460 4.340 -0.724 0.000 0.207 8 Q C 2.725 178.579 176.000 -0.243 0.000 0.984 8 Q CA 2.865 58.402 55.803 -0.444 0.000 0.869 8 Q CB -0.991 27.603 28.738 -0.239 0.000 0.906 8 Q HN -0.396 7.673 8.270 -0.336 0.000 0.426 9 E N -0.177 119.916 120.200 -0.179 0.000 2.046 9 E HA -0.272 4.021 4.350 -0.095 0.000 0.190 9 E C 2.466 178.995 176.600 -0.120 0.000 0.982 9 E CA 2.522 58.850 56.400 -0.119 0.000 0.800 9 E CB 0.041 29.683 29.700 -0.096 0.000 0.756 9 E HN -0.417 7.715 8.360 -0.181 0.119 0.449 10 I N 0.574 121.056 120.570 -0.146 0.000 2.142 10 I HA -0.412 3.698 4.170 -0.099 0.000 0.240 10 I C 1.782 177.835 176.117 -0.107 0.000 1.078 10 I CA 3.637 64.861 61.300 -0.127 0.000 1.343 10 I CB 0.026 37.927 38.000 -0.164 0.000 1.046 10 I HN -0.313 7.721 8.210 -0.170 0.075 0.405 11 I N -1.823 118.658 120.570 -0.149 0.000 2.381 11 I HA -0.643 3.490 4.170 -0.061 0.000 0.255 11 I C 1.717 177.804 176.117 -0.050 0.000 1.140 11 I CA 4.109 65.350 61.300 -0.098 0.000 1.404 11 I CB -0.688 37.225 38.000 -0.144 0.000 1.075 11 I HN -0.087 7.993 8.210 -0.218 0.000 0.433 12 K N -0.869 119.497 120.400 -0.058 0.000 2.002 12 K HA -0.300 4.015 4.320 -0.008 0.000 0.209 12 K C 2.227 178.837 176.600 0.016 0.000 1.048 12 K CA 3.574 59.851 56.287 -0.018 0.000 0.930 12 K CB -0.582 31.904 32.500 -0.023 0.000 0.714 12 K HN -0.664 7.398 8.250 -0.092 0.133 0.438 13 T N 2.086 116.650 114.554 0.016 0.000 2.732 13 T HA -0.232 4.195 4.350 0.129 0.000 0.261 13 T C 1.845 176.591 174.700 0.077 0.000 1.040 13 T CA 4.233 66.377 62.100 0.073 0.000 1.145 13 T CB -0.221 68.670 68.868 0.038 0.000 0.866 13 T HN -0.483 7.675 8.240 -0.018 0.072 0.427 14 L N 0.721 121.968 121.223 0.040 0.000 2.127 14 L HA -0.321 4.064 4.340 0.076 0.000 0.211 14 L C 1.159 178.057 176.870 0.047 0.000 1.089 14 L CA 3.039 57.910 54.840 0.051 0.000 0.757 14 L CB -0.237 41.838 42.059 0.027 0.000 0.899 14 L HN 0.166 8.401 8.230 0.009 0.000 0.434 15 N N -1.483 117.237 118.700 0.033 0.000 2.109 15 N HA -0.333 4.422 4.740 0.025 0.000 0.188 15 N C 1.867 177.394 175.510 0.028 0.000 1.034 15 N CA 3.323 56.389 53.050 0.027 0.000 0.846 15 N CB 0.255 38.754 38.487 0.021 0.000 1.010 15 N HN -0.247 8.029 8.380 0.024 0.118 0.425 16 S N 1.538 117.260 115.700 0.037 0.000 2.392 16 S HA -0.359 4.116 4.470 0.008 0.000 0.232 16 S C 2.403 177.006 174.600 0.005 0.000 1.041 16 S CA 3.596 61.809 58.200 0.023 0.000 1.026 16 S CB -0.192 63.037 63.200 0.048 0.000 0.845 16 S HN -0.278 8.060 8.310 0.047 0.000 0.465 17 L N -1.206 120.036 121.223 0.031 0.000 2.093 17 L HA -0.139 4.321 4.340 -0.009 -0.126 0.208 17 L C 1.699 178.579 176.870 0.016 0.000 1.085 17 L CA 2.513 57.367 54.840 0.023 0.000 0.755 17 L CB -0.217 41.881 42.059 0.065 0.000 0.904 17 L HN -0.472 7.779 8.230 0.059 0.014 0.435 18 T N -0.394 114.173 114.554 0.021 0.000 2.732 18 T HA -0.331 4.028 4.350 0.016 0.000 0.261 18 T C 1.708 176.409 174.700 0.003 0.000 1.040 18 T CA 3.556 65.665 62.100 0.014 0.000 1.145 18 T CB -0.349 68.527 68.868 0.014 0.000 0.866 18 T HN -0.405 7.752 8.240 0.028 0.100 0.427 19 E N -1.359 118.842 120.200 0.001 0.000 2.153 19 E HA -0.218 4.130 4.350 -0.004 0.000 0.194 19 E C 0.712 177.303 176.600 -0.014 0.000 0.988 19 E CA 1.697 58.094 56.400 -0.006 0.000 0.811 19 E CB 0.151 29.848 29.700 -0.005 0.000 0.746 19 E HN -0.423 7.940 8.360 0.005 0.000 0.466 20 Q N -0.595 119.192 119.800 -0.021 0.000 2.394 20 Q HA 0.201 4.523 4.340 -0.030 0.000 0.261 20 Q C -1.821 174.161 176.000 -0.030 0.000 1.023 20 Q CA -1.037 54.745 55.803 -0.036 0.000 0.720 20 Q CB 1.500 30.198 28.738 -0.067 0.000 1.241 20 Q HN -0.371 7.781 8.270 -0.017 0.107 0.483 21 K N 3.257 123.647 120.400 -0.016 0.000 3.147 21 K HA 0.344 4.722 4.320 -0.001 -0.059 0.214 21 K C 0.524 177.123 176.600 -0.001 0.000 1.221 21 K CA -0.765 55.520 56.287 -0.003 0.000 1.117 21 K CB 0.081 32.585 32.500 0.006 0.000 1.278 21 K HN 0.308 8.550 8.250 -0.014 0.000 0.479 22 T N -1.836 112.709 114.554 -0.014 0.000 3.139 22 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 22 T C 0.673 175.381 174.700 0.013 0.000 1.164 22 T CA 1.328 63.425 62.100 -0.006 0.000 1.075 22 T CB -0.914 67.940 68.868 -0.023 0.000 0.904 22 T HN 0.300 8.455 8.240 -0.032 0.065 0.540 23 L N -5.362 115.875 121.223 0.023 0.000 2.777 23 L HA 0.261 4.634 4.340 0.055 0.000 0.244 23 L C -0.505 176.394 176.870 0.047 0.000 1.235 23 L CA -0.813 54.057 54.840 0.050 0.000 1.062 23 L CB -1.506 40.601 42.059 0.081 0.000 1.340 23 L HN -0.620 7.526 8.230 0.016 0.094 0.439 24 c N -5.864 112.756 118.600 0.034 0.000 3.409 24 c HA -0.247 4.341 4.570 0.029 0.000 0.273 24 c C 0.818 174.935 174.090 0.044 0.000 1.375 24 c CA -1.232 55.120 56.329 0.037 0.000 2.175 24 c CB -3.124 39.410 42.510 0.040 0.000 1.410 24 c HN -0.678 7.436 8.230 0.026 0.132 0.550 25 T N 2.199 116.771 114.554 0.031 0.000 2.636 25 T HA -0.345 4.009 4.350 0.007 0.000 0.348 25 T C 0.394 175.108 174.700 0.023 0.000 1.076 25 T CA 0.844 62.955 62.100 0.018 0.000 1.064 25 T CB 0.647 69.521 68.868 0.011 0.000 0.995 25 T HN -0.493 7.762 8.240 0.026 0.000 0.547 26 E N -2.491 117.716 120.200 0.011 0.000 2.264 26 E HA -0.289 4.070 4.350 0.015 0.000 0.223 26 E C -1.605 175.022 176.600 0.044 0.000 1.220 26 E CA 0.645 57.058 56.400 0.022 0.000 0.692 26 E CB -0.977 28.737 29.700 0.024 0.000 1.203 26 E HN 0.227 8.686 8.360 -0.006 -0.103 0.384 27 L N -2.379 118.874 121.223 0.049 0.000 2.840 27 L HA 0.164 4.579 4.340 0.126 0.000 0.249 27 L C -1.326 175.620 176.870 0.126 0.000 1.119 27 L CA 0.614 55.530 54.840 0.127 0.000 0.930 27 L CB 0.649 42.850 42.059 0.238 0.000 1.295 27 L HN -0.141 8.090 8.230 0.003 0.000 0.534 28 T N -3.793 110.788 114.554 0.045 0.000 0.545 28 T HA -0.263 4.392 4.350 0.022 -0.293 0.773 28 T C -1.607 173.098 174.700 0.008 0.000 0.992 28 T CA 0.311 62.435 62.100 0.040 0.000 4.074 28 T CB -0.197 68.717 68.868 0.078 0.000 2.301 28 T HN -0.600 7.706 8.240 -0.001 -0.067 0.398 29 V N -1.081 118.813 119.914 -0.033 0.000 3.203 29 V HA 0.301 4.415 4.120 -0.010 0.000 0.305 29 V C -0.776 175.317 176.094 -0.002 0.000 1.361 29 V CA -2.043 60.210 62.300 -0.079 0.000 1.066 29 V CB 2.830 34.454 31.823 -0.332 0.000 1.085 29 V HN 0.262 8.344 8.190 -0.002 0.106 0.456 30 T N 3.327 117.878 114.554 -0.005 0.000 2.871 30 T HA -0.185 4.181 4.350 0.026 0.000 0.296 30 T C -0.462 174.281 174.700 0.071 0.000 0.998 30 T CA 1.807 63.922 62.100 0.026 0.000 1.162 30 T CB -0.053 68.822 68.868 0.012 0.000 0.947 30 T HN 0.061 8.276 8.240 -0.040 0.000 0.536 31 D N 6.471 126.909 120.400 0.062 0.000 2.508 31 D HA 0.028 4.776 4.640 0.179 0.000 0.224 31 D C 0.031 176.330 176.300 -0.000 0.000 1.171 31 D CA -0.930 53.127 54.000 0.095 0.000 1.006 31 D CB -0.883 39.968 40.800 0.085 0.000 1.073 31 D HN 0.488 8.884 8.370 0.043 0.000 0.513 32 I N -2.618 117.871 120.570 -0.134 0.000 3.784 32 I HA 0.069 4.095 4.170 -0.241 0.000 0.314 32 I C -2.230 173.399 176.117 -0.814 0.000 1.401 32 I CA -0.417 60.628 61.300 -0.426 0.000 1.254 32 I CB -1.527 36.173 38.000 -0.501 0.000 1.165 32 I HN -0.637 7.554 8.210 -0.032 0.000 0.420 33 F N -1.080 118.852 119.950 -0.030 0.000 2.733 33 F HA 0.227 4.707 4.527 -0.078 0.000 0.380 33 F C -1.095 174.682 175.800 -0.039 0.000 1.324 33 F CA -1.137 56.828 58.000 -0.058 0.000 1.178 33 F CB 0.272 39.226 39.000 -0.077 0.000 1.093 33 F HN -0.760 7.603 8.300 0.004 -0.061 0.512 34 A N -0.241 122.618 122.820 0.065 0.000 3.159 34 A HA 0.232 4.591 4.320 0.065 0.000 0.301 34 A C -1.454 176.143 177.584 0.023 0.000 1.271 34 A CA 0.240 52.305 52.037 0.048 0.000 0.998 34 A CB -0.063 18.955 19.000 0.029 0.000 1.101 34 A HN -0.512 7.635 8.150 -0.005 0.000 0.610 35 A N -0.159 122.677 122.820 0.027 0.000 3.158 35 A HA 0.129 4.453 4.320 0.006 0.000 0.302 35 A C -0.045 177.549 177.584 0.016 0.000 1.162 35 A CA -0.701 51.341 52.037 0.009 0.000 0.824 35 A CB 0.209 19.201 19.000 -0.013 0.000 1.322 35 A HN -0.423 7.687 8.150 0.056 0.074 0.510 36 S N -0.334 115.377 115.700 0.018 0.000 2.803 36 S HA -0.133 4.349 4.470 0.020 0.000 0.226 36 S C 0.610 175.212 174.600 0.003 0.000 0.962 36 S CA 1.317 59.525 58.200 0.013 0.000 0.968 36 S CB -0.537 62.668 63.200 0.008 0.000 0.786 36 S HN -0.053 8.267 8.310 0.017 0.000 0.527 37 K N 1.116 121.516 120.400 0.000 0.000 2.555 37 K HA -0.105 4.213 4.320 -0.003 0.000 0.193 37 K C -0.464 176.132 176.600 -0.007 0.000 1.032 37 K CA 0.187 56.471 56.287 -0.004 0.000 1.004 37 K CB -0.165 32.332 32.500 -0.005 0.000 0.804 37 K HN -0.182 7.926 8.250 0.001 0.143 0.496 38 N N -1.044 117.652 118.700 -0.007 0.000 2.792 38 N HA -0.220 4.511 4.740 -0.014 0.000 0.258 38 N C -0.762 174.736 175.510 -0.021 0.000 1.118 38 N CA 0.805 53.847 53.050 -0.013 0.000 0.672 38 N CB -1.018 37.462 38.487 -0.012 0.000 0.913 38 N HN -0.453 7.842 8.380 -0.003 0.083 0.562 39 T N 1.633 116.169 114.554 -0.030 0.000 2.913 39 T HA 0.137 4.469 4.350 -0.029 0.000 0.297 39 T C 0.097 174.765 174.700 -0.054 0.000 1.029 39 T CA 0.175 62.250 62.100 -0.042 0.000 1.104 39 T CB 0.675 69.507 68.868 -0.059 0.000 0.964 39 T HN 0.106 8.330 8.240 -0.026 0.000 0.532 40 T N 2.766 117.296 114.554 -0.039 0.000 2.923 40 T HA -0.235 4.102 4.350 -0.021 0.000 0.304 40 T C 1.113 175.763 174.700 -0.085 0.000 1.044 40 T CA 0.598 62.679 62.100 -0.033 0.000 1.141 40 T CB 0.736 69.603 68.868 -0.002 0.000 1.023 40 T HN -0.076 8.148 8.240 -0.026 0.000 0.533 41 E N 5.793 125.939 120.200 -0.090 0.000 2.058 41 E HA -0.495 3.614 4.350 -0.402 0.000 0.194 41 E C 1.910 178.342 176.600 -0.280 0.000 0.997 41 E CA 4.114 60.359 56.400 -0.258 0.000 0.801 41 E CB -0.374 29.281 29.700 -0.074 0.000 0.746 41 E HN 0.505 8.844 8.360 -0.036 0.000 0.450 42 K N -3.373 117.069 120.400 0.071 0.000 2.160 42 K HA -0.356 4.315 4.320 0.585 0.000 0.206 42 K C 2.185 178.851 176.600 0.110 0.000 1.047 42 K CA 3.216 59.650 56.287 0.246 0.000 0.930 42 K CB -0.766 31.845 32.500 0.184 0.000 0.720 42 K HN 0.260 8.560 8.250 0.083 0.000 0.450 43 E N -1.152 119.044 120.200 -0.007 0.000 2.046 43 E HA -0.201 4.172 4.350 0.038 0.000 0.190 43 E C 2.329 178.865 176.600 -0.108 0.000 0.982 43 E CA 2.652 59.038 56.400 -0.023 0.000 0.800 43 E CB -0.643 29.034 29.700 -0.038 0.000 0.756 43 E HN -0.397 7.806 8.360 -0.028 0.140 0.449 44 T N 1.721 116.122 114.554 -0.254 0.000 2.849 44 T HA -0.228 3.930 4.350 -0.319 0.000 0.270 44 T C 1.879 176.396 174.700 -0.305 0.000 1.066 44 T CA 3.333 65.218 62.100 -0.359 0.000 1.130 44 T CB -0.574 68.039 68.868 -0.426 0.000 0.864 44 T HN -0.436 7.639 8.240 -0.275 0.000 0.481 45 F N -0.992 118.908 119.950 -0.082 0.000 2.259 45 F HA -0.145 4.306 4.527 -0.127 0.000 0.298 45 F C 1.789 177.457 175.800 -0.221 0.000 1.088 45 F CA 2.091 60.016 58.000 -0.125 0.000 1.358 45 F CB -1.686 37.263 39.000 -0.085 0.000 1.040 45 F HN -0.106 7.849 8.300 -0.375 0.119 0.505 46 c N 1.370 119.994 118.600 0.040 0.000 2.489 46 c HA -0.333 4.144 4.570 -0.156 0.000 0.279 46 c C 1.947 176.024 174.090 -0.021 0.000 1.266 46 c CA 2.317 58.660 56.329 0.023 0.000 1.707 46 c CB -1.389 41.256 42.510 0.224 0.000 2.059 46 c HN -0.087 8.047 8.230 0.072 0.139 0.481 47 R N 0.362 120.857 120.500 -0.008 0.000 2.057 47 R HA -0.279 4.101 4.340 0.067 0.000 0.229 47 R C 1.984 178.279 176.300 -0.009 0.000 1.136 47 R CA 3.252 59.349 56.100 -0.005 0.000 0.952 47 R CB -0.039 30.213 30.300 -0.080 0.000 0.848 47 R HN -0.250 8.001 8.270 -0.031 0.000 0.430 48 A N -1.720 121.073 122.820 -0.045 0.000 1.892 48 A HA -0.367 4.168 4.320 0.358 0.000 0.218 48 A C 1.418 179.175 177.584 0.289 0.000 1.188 48 A CA 3.141 55.285 52.037 0.178 0.000 0.631 48 A CB -0.794 18.193 19.000 -0.020 0.000 0.822 48 A HN -0.079 7.899 8.150 -0.131 0.092 0.447 49 A N -3.656 119.155 122.820 -0.015 0.000 1.972 49 A HA -0.372 3.908 4.320 -0.067 0.000 0.219 49 A C 1.758 179.249 177.584 -0.155 0.000 1.169 49 A CA 2.815 54.696 52.037 -0.260 0.000 0.635 49 A CB -0.881 17.535 19.000 -0.974 0.000 0.810 49 A HN -0.178 7.799 8.150 -0.094 0.116 0.446 50 T N 1.359 115.891 114.554 -0.037 0.000 2.746 50 T HA -0.314 4.250 4.350 0.356 0.000 0.267 50 T C 1.709 176.454 174.700 0.074 0.000 1.039 50 T CA 4.187 66.391 62.100 0.174 0.000 1.142 50 T CB -0.514 68.478 68.868 0.208 0.000 0.866 50 T HN -0.447 7.609 8.240 -0.076 0.139 0.444 51 V N 0.917 120.838 119.914 0.012 0.000 2.283 51 V HA -0.282 3.812 4.120 -0.043 0.000 0.243 51 V C 0.964 176.960 176.094 -0.164 0.000 1.039 51 V CA 3.465 65.709 62.300 -0.094 0.000 1.016 51 V CB -1.315 30.404 31.823 -0.173 0.000 0.650 51 V HN -0.652 7.481 8.190 0.049 0.086 0.449 52 L N -0.514 120.559 121.223 -0.251 0.000 2.189 52 L HA -0.455 3.774 4.340 -0.185 0.000 0.214 52 L C 2.102 179.021 176.870 0.080 0.000 1.097 52 L CA 2.973 57.744 54.840 -0.114 0.000 0.764 52 L CB -1.092 40.958 42.059 -0.015 0.000 0.900 52 L HN -0.556 7.527 8.230 -0.247 0.000 0.436 53 R N -1.061 119.469 120.500 0.051 0.000 2.070 53 R HA -0.443 4.089 4.340 0.204 -0.069 0.233 53 R C 1.930 177.952 176.300 -0.462 0.000 1.137 53 R CA 3.638 59.714 56.100 -0.040 0.000 0.945 53 R CB -0.063 30.344 30.300 0.179 0.000 0.845 53 R HN -0.444 7.736 8.270 0.048 0.119 0.430 54 Q N -1.907 117.779 119.800 -0.191 0.000 2.230 54 Q HA -0.207 4.004 4.340 -0.216 0.000 0.202 54 Q C 2.195 178.122 176.000 -0.122 0.000 0.963 54 Q CA 2.838 58.537 55.803 -0.172 0.000 0.866 54 Q CB -0.657 28.029 28.738 -0.086 0.000 0.931 54 Q HN -0.542 7.684 8.270 -0.073 0.000 0.452 55 F N 2.853 122.669 119.950 -0.222 0.000 2.098 55 F HA -0.335 4.230 4.527 0.065 0.000 0.294 55 F C 1.388 177.196 175.800 0.012 0.000 1.107 55 F CA 3.576 61.537 58.000 -0.065 0.000 1.234 55 F CB 0.742 39.666 39.000 -0.127 0.000 1.002 55 F HN -0.070 8.134 8.300 0.034 0.117 0.472 56 Y N -3.849 116.535 120.300 0.140 0.000 2.314 56 Y HA -0.373 4.182 4.550 0.007 0.000 0.293 56 Y C 1.652 177.589 175.900 0.061 0.000 1.129 56 Y CA 0.880 59.020 58.100 0.066 0.000 1.201 56 Y CB -1.208 37.311 38.460 0.098 0.000 0.999 56 Y HN -0.504 7.771 8.280 -0.009 0.000 0.541 57 S N 0.294 115.783 115.700 -0.351 0.000 2.357 57 S HA -0.409 4.206 4.470 0.241 0.000 0.221 57 S C 1.808 176.436 174.600 0.047 0.000 1.031 57 S CA 2.939 61.130 58.200 -0.015 0.000 0.982 57 S CB -0.210 62.902 63.200 -0.145 0.000 0.853 57 S HN -0.818 6.785 8.310 -1.178 0.000 0.458 58 H N 0.765 119.765 119.070 -0.116 0.000 2.395 58 H HA -0.201 4.313 4.556 -0.070 0.000 0.299 58 H C 2.312 177.570 175.328 -0.115 0.000 1.070 58 H CA 3.153 59.141 56.048 -0.099 0.000 1.356 58 H CB 0.601 30.295 29.762 -0.113 0.000 1.401 58 H HN -0.661 7.639 8.280 0.034 0.000 0.524 59 H N -1.025 117.964 119.070 -0.135 0.000 2.462 59 H HA -0.169 4.278 4.556 -0.181 0.000 0.292 59 H C 1.603 176.985 175.328 0.089 0.000 1.049 59 H CA 3.254 59.209 56.048 -0.156 0.000 1.334 59 H CB 0.478 30.010 29.762 -0.383 0.000 1.404 59 H HN -0.458 7.847 8.280 0.043 0.000 0.544 60 E N -3.024 117.283 120.200 0.179 0.000 2.113 60 E HA -0.350 3.952 4.350 -0.081 0.000 0.210 60 E C 0.144 176.874 176.600 0.218 0.000 1.040 60 E CA 2.804 59.268 56.400 0.106 0.000 0.847 60 E CB 0.128 29.859 29.700 0.051 0.000 0.755 60 E HN -0.541 7.881 8.360 0.137 0.020 0.459 61 K N -3.663 116.789 120.400 0.086 0.000 2.575 61 K HA 0.119 4.545 4.320 0.176 0.000 0.236 61 K C -1.831 174.732 176.600 -0.063 0.000 0.976 61 K CA -0.572 55.755 56.287 0.067 0.000 0.985 61 K CB 0.367 32.884 32.500 0.028 0.000 1.198 61 K HN -0.688 7.571 8.250 0.001 -0.008 0.464 62 D N 4.865 125.222 120.400 -0.072 0.000 2.825 62 D HA 0.118 4.670 4.640 -0.146 0.000 0.294 62 D C -1.192 175.028 176.300 -0.133 0.000 1.651 62 D CA 0.351 54.252 54.000 -0.164 0.000 0.847 62 D CB 1.076 41.694 40.800 -0.304 0.000 1.389 62 D HN 0.264 8.633 8.370 -0.002 0.000 0.426 63 T N -4.120 110.396 114.554 -0.064 0.000 3.866 63 T HA -0.422 3.925 4.350 -0.004 0.000 0.344 63 T C -0.895 173.756 174.700 -0.082 0.000 0.760 63 T CA 1.470 63.544 62.100 -0.043 0.000 1.852 63 T CB -1.404 67.445 68.868 -0.032 0.000 1.891 63 T HN -0.056 8.174 8.240 -0.015 0.000 0.783 64 R N 0.348 120.753 120.500 -0.158 0.000 2.346 64 R HA 0.156 4.448 4.340 -0.079 0.000 0.309 64 R C -0.606 175.645 176.300 -0.082 0.000 1.119 64 R CA -1.019 54.990 56.100 -0.151 0.000 1.112 64 R CB -0.475 29.595 30.300 -0.383 0.000 1.132 64 R HN -0.165 7.944 8.270 -0.198 0.043 0.538 65 c N 2.051 120.623 118.600 -0.048 0.000 4.400 65 c HA -0.305 4.253 4.570 -0.019 0.000 0.275 65 c C 0.469 174.441 174.090 -0.197 0.000 1.391 65 c CA 0.492 56.785 56.329 -0.058 0.000 1.816 65 c CB -1.755 40.755 42.510 0.000 0.000 1.404 65 c HN 1.016 9.229 8.230 -0.029 0.000 0.754 66 L N -2.135 118.951 121.223 -0.228 0.000 2.151 66 L HA -0.306 3.493 4.340 -0.902 0.000 0.215 66 L C 0.144 177.061 176.870 0.077 0.000 1.084 66 L CA 1.980 56.690 54.840 -0.216 0.000 0.764 66 L CB -0.271 41.878 42.059 0.150 0.000 0.891 66 L HN 0.026 8.173 8.230 -0.149 -0.006 0.435 67 G N -6.229 102.626 108.800 0.091 0.000 2.740 67 G HA2 -0.226 3.786 3.960 0.087 0.000 0.267 67 G HA3 -0.226 3.861 3.960 0.213 0.000 0.267 67 G C -0.564 174.430 174.900 0.157 0.000 0.971 67 G CA -0.669 44.519 45.100 0.147 0.000 1.288 67 G HN -0.534 7.755 8.290 0.038 0.024 0.615 68 A N 0.089 122.962 122.820 0.089 0.000 1.971 68 A HA -0.232 4.122 4.320 0.056 0.000 0.222 68 A C 0.279 177.903 177.584 0.066 0.000 1.182 68 A CA 2.112 54.187 52.037 0.063 0.000 0.649 68 A CB -0.213 18.810 19.000 0.039 0.000 0.818 68 A HN 0.240 8.430 8.150 0.066 0.000 0.458 69 T N 1.066 115.668 114.554 0.081 0.000 2.752 69 T HA -0.041 4.342 4.350 0.055 0.000 0.295 69 T C 0.109 174.877 174.700 0.113 0.000 0.923 69 T CA -0.091 62.056 62.100 0.078 0.000 1.112 69 T CB -0.369 68.544 68.868 0.074 0.000 0.884 69 T HN -0.552 7.718 8.240 0.085 0.021 0.525 70 A N 8.804 131.669 122.820 0.074 0.000 2.042 70 A HA -0.454 3.902 4.320 0.061 0.000 0.222 70 A C 2.063 179.741 177.584 0.157 0.000 1.167 70 A CA 3.266 55.347 52.037 0.074 0.000 0.649 70 A CB -0.214 18.788 19.000 0.002 0.000 0.809 70 A HN 0.787 8.963 8.150 0.043 0.000 0.457 71 Q N -2.211 117.669 119.800 0.134 0.000 2.020 71 Q HA -0.331 4.118 4.340 0.182 0.000 0.198 71 Q C 2.479 178.593 176.000 0.190 0.000 0.974 71 Q CA 3.002 58.898 55.803 0.156 0.000 0.829 71 Q CB -0.641 28.158 28.738 0.102 0.000 0.894 71 Q HN 0.284 8.581 8.270 0.100 0.033 0.433 72 Q N -0.646 119.250 119.800 0.159 0.000 2.234 72 Q HA -0.307 4.099 4.340 0.110 0.000 0.206 72 Q C 2.444 178.564 176.000 0.199 0.000 0.980 72 Q CA 2.611 58.500 55.803 0.144 0.000 0.869 72 Q CB -0.858 27.946 28.738 0.109 0.000 0.912 72 Q HN -0.532 7.749 8.270 0.134 0.069 0.436 73 F N 1.817 121.835 119.950 0.114 0.000 2.161 73 F HA -0.297 4.594 4.527 0.216 -0.235 0.300 73 F C 1.695 177.590 175.800 0.160 0.000 1.089 73 F CA 3.172 61.262 58.000 0.149 0.000 1.282 73 F CB 0.119 39.169 39.000 0.083 0.000 1.010 73 F HN 0.188 8.581 8.300 0.355 0.121 0.485 74 H N -0.599 118.594 119.070 0.205 0.000 2.387 74 H HA -0.268 4.351 4.556 0.105 0.000 0.299 74 H C 2.617 177.915 175.328 -0.050 0.000 1.099 74 H CA 4.200 60.295 56.048 0.080 0.000 1.315 74 H CB -0.095 29.723 29.762 0.093 0.000 1.380 74 H HN -0.414 8.005 8.280 0.412 0.108 0.513 75 R N -3.191 117.384 120.500 0.125 0.000 2.115 75 R HA -0.210 4.111 4.340 -0.031 0.000 0.226 75 R C 2.371 178.668 176.300 -0.006 0.000 1.100 75 R CA 2.370 58.480 56.100 0.016 0.000 0.980 75 R CB -0.881 29.429 30.300 0.017 0.000 0.875 75 R HN -0.574 7.688 8.270 0.168 0.109 0.445 76 H N 1.763 120.730 119.070 -0.173 0.000 2.299 76 H HA -0.266 4.203 4.556 -0.145 0.000 0.302 76 H C 1.781 176.949 175.328 -0.265 0.000 1.078 76 H CA 2.954 58.848 56.048 -0.257 0.000 1.323 76 H CB -0.288 29.207 29.762 -0.447 0.000 1.381 76 H HN -0.218 7.916 8.280 0.004 0.148 0.498 77 K N -2.097 117.896 120.400 -0.679 0.000 2.155 77 K HA -0.252 3.641 4.320 -0.711 0.000 0.203 77 K C 2.688 179.192 176.600 -0.160 0.000 1.052 77 K CA 3.208 59.177 56.287 -0.529 0.000 0.948 77 K CB -0.359 31.913 32.500 -0.379 0.000 0.728 77 K HN -0.197 7.653 8.250 -0.667 0.000 0.448 78 Q N 0.117 119.881 119.800 -0.059 0.000 2.083 78 Q HA -0.223 4.183 4.340 0.110 0.000 0.198 78 Q C 2.368 178.366 176.000 -0.002 0.000 0.969 78 Q CA 3.200 59.008 55.803 0.007 0.000 0.838 78 Q CB -0.044 28.645 28.738 -0.082 0.000 0.900 78 Q HN -0.384 7.851 8.270 -0.059 0.000 0.436 79 L N -1.396 119.797 121.223 -0.050 0.000 2.023 79 L HA -0.350 3.942 4.340 -0.080 0.000 0.205 79 L C 2.265 179.204 176.870 0.114 0.000 1.073 79 L CA 3.851 58.689 54.840 -0.003 0.000 0.745 79 L CB 0.020 42.082 42.059 0.005 0.000 0.900 79 L HN -0.335 7.859 8.230 -0.060 0.000 0.435 80 I N -4.158 116.468 120.570 0.093 0.000 2.194 80 I HA -0.635 3.673 4.170 0.229 0.000 0.246 80 I C 1.554 177.718 176.117 0.078 0.000 1.093 80 I CA 3.653 65.041 61.300 0.147 0.000 1.355 80 I CB -1.019 37.050 38.000 0.116 0.000 1.046 80 I HN -0.635 7.601 8.210 0.044 0.000 0.413 81 R N 0.437 120.971 120.500 0.055 0.000 2.096 81 R HA -0.434 3.831 4.340 -0.125 0.000 0.240 81 R C 2.521 178.832 176.300 0.019 0.000 1.139 81 R CA 3.673 59.779 56.100 0.009 0.000 0.952 81 R CB -0.273 30.097 30.300 0.117 0.000 0.854 81 R HN -0.573 7.722 8.270 0.045 0.002 0.436 82 F N -2.034 117.860 119.950 -0.093 0.000 2.293 82 F HA -0.204 4.274 4.527 -0.081 0.000 0.300 82 F C 2.089 177.846 175.800 -0.070 0.000 1.086 82 F CA 3.132 61.089 58.000 -0.072 0.000 1.375 82 F CB -0.394 38.585 39.000 -0.035 0.000 1.045 82 F HN -0.353 8.204 8.300 0.557 0.077 0.516 83 L N -0.616 120.687 121.223 0.132 0.000 1.994 83 L HA -0.556 3.873 4.340 0.149 0.000 0.208 83 L C 1.870 178.718 176.870 -0.036 0.000 1.071 83 L CA 3.449 58.363 54.840 0.123 0.000 0.745 83 L CB -0.404 41.818 42.059 0.271 0.000 0.892 83 L HN 0.445 8.534 8.230 0.167 0.241 0.431 84 K N -1.125 118.987 120.400 -0.480 0.000 2.103 84 K HA -0.443 3.377 4.320 -0.834 0.000 0.207 84 K C 2.159 178.550 176.600 -0.348 0.000 1.048 84 K CA 3.551 59.247 56.287 -0.986 0.000 0.930 84 K CB -0.228 31.220 32.500 -1.753 0.000 0.716 84 K HN 0.083 8.046 8.250 -0.478 0.000 0.444 85 R N -1.772 118.559 120.500 -0.282 0.000 2.103 85 R HA -0.354 3.870 4.340 -0.193 0.000 0.242 85 R C 2.430 178.660 176.300 -0.117 0.000 1.142 85 R CA 3.333 59.306 56.100 -0.211 0.000 0.960 85 R CB -0.396 29.718 30.300 -0.310 0.000 0.858 85 R HN -0.334 7.667 8.270 -0.297 0.091 0.439 86 L N -1.670 119.507 121.223 -0.076 0.000 2.156 86 L HA -0.042 4.422 4.340 -0.049 -0.153 0.208 86 L C 1.646 178.511 176.870 -0.008 0.000 1.095 86 L CA 2.129 56.954 54.840 -0.025 0.000 0.770 86 L CB -0.547 41.533 42.059 0.034 0.000 0.914 86 L HN -0.726 7.351 8.230 -0.081 0.104 0.439 87 D N -0.056 120.374 120.400 0.050 0.000 2.097 87 D HA -0.241 4.400 4.640 0.002 0.000 0.197 87 D C 2.190 178.581 176.300 0.152 0.000 0.984 87 D CA 3.363 57.435 54.000 0.121 0.000 0.826 87 D CB 0.140 41.197 40.800 0.429 0.000 0.973 87 D HN -0.141 8.107 8.370 0.026 0.137 0.460 88 R N -1.658 118.956 120.500 0.189 0.000 2.075 88 R HA -0.341 4.286 4.340 0.479 0.000 0.232 88 R C 2.300 178.720 176.300 0.201 0.000 1.126 88 R CA 3.010 59.270 56.100 0.267 0.000 0.963 88 R CB 0.053 30.428 30.300 0.126 0.000 0.858 88 R HN -0.243 8.090 8.270 0.104 0.000 0.435 89 N N -0.670 118.068 118.700 0.063 0.000 2.171 89 N HA -0.247 4.518 4.740 0.041 0.000 0.184 89 N C 1.895 177.395 175.510 -0.018 0.000 1.021 89 N CA 2.880 55.939 53.050 0.015 0.000 0.854 89 N CB 0.451 38.912 38.487 -0.044 0.000 0.994 89 N HN -0.640 7.754 8.380 0.025 0.000 0.426 90 L N 0.049 121.214 121.223 -0.096 0.000 2.189 90 L HA -0.298 3.900 4.340 -0.238 0.000 0.214 90 L C 1.435 178.193 176.870 -0.187 0.000 1.097 90 L CA 2.862 57.572 54.840 -0.216 0.000 0.764 90 L CB -0.647 41.246 42.059 -0.276 0.000 0.900 90 L HN -0.065 8.005 8.230 -0.082 0.111 0.436 91 W N -3.183 118.129 121.300 0.020 0.000 2.388 91 W HA -0.232 4.463 4.660 0.057 0.000 0.294 91 W C 2.446 178.971 176.519 0.011 0.000 1.212 91 W CA 2.048 59.413 57.345 0.033 0.000 1.271 91 W CB -0.355 29.128 29.460 0.038 0.000 1.126 91 W HN -0.791 7.382 8.180 0.039 0.031 0.535 92 G N -1.547 107.375 108.800 0.202 0.000 2.404 92 G HA2 -0.304 3.733 3.960 0.127 0.000 0.214 92 G HA3 -0.304 3.700 3.960 0.072 0.000 0.214 92 G C 0.714 175.640 174.900 0.043 0.000 1.189 92 G CA 1.406 46.570 45.100 0.107 0.000 0.789 92 G HN -0.279 8.020 8.290 0.183 0.100 0.533 93 L N -0.223 120.978 121.223 -0.037 0.000 2.187 93 L HA -0.256 4.035 4.340 -0.081 0.000 0.213 93 L C 0.322 177.131 176.870 -0.103 0.000 1.100 93 L CA 1.794 56.560 54.840 -0.124 0.000 0.765 93 L CB -0.493 41.403 42.059 -0.272 0.000 0.904 93 L HN -0.701 7.501 8.230 -0.047 0.000 0.437 94 A N -4.207 118.592 122.820 -0.035 0.000 1.823 94 A HA -0.127 4.328 4.320 0.226 0.000 0.214 94 A C 0.633 178.319 177.584 0.170 0.000 1.225 94 A CA 2.119 54.237 52.037 0.135 0.000 0.604 94 A CB 0.902 20.012 19.000 0.182 0.000 0.878 94 A HN -0.192 7.826 8.150 -0.029 0.115 0.450 95 G N -4.241 104.668 108.800 0.182 0.000 2.481 95 G HA2 -0.185 3.848 3.960 0.122 0.000 0.200 95 G HA3 -0.185 3.852 3.960 0.129 0.000 0.200 95 G C -0.460 174.539 174.900 0.164 0.000 1.012 95 G CA -0.519 44.669 45.100 0.148 0.000 0.676 95 G HN -0.373 8.052 8.290 0.225 0.000 0.488 96 L N 0.071 121.425 121.223 0.218 0.000 2.313 96 L HA 0.301 4.726 4.340 0.141 0.000 0.268 96 L C -2.105 174.960 176.870 0.325 0.000 1.010 96 L CA -0.583 54.381 54.840 0.206 0.000 0.814 96 L CB 2.378 44.542 42.059 0.174 0.000 1.304 96 L HN -0.280 8.040 8.230 0.247 0.059 0.441 97 N N 0.449 119.258 118.700 0.183 0.000 2.604 97 N HA 0.144 5.021 4.740 0.228 0.000 0.284 97 N C -1.510 173.971 175.510 -0.049 0.000 1.716 97 N CA 0.592 53.644 53.050 0.004 0.000 0.859 97 N CB 0.379 38.695 38.487 -0.285 0.000 1.403 97 N HN 0.264 8.711 8.380 0.112 0.000 0.501 98 S N -1.372 114.377 115.700 0.082 0.000 2.787 98 S HA 0.137 4.613 4.470 0.010 0.000 0.140 98 S C -1.216 173.430 174.600 0.076 0.000 1.240 98 S CA 0.685 58.910 58.200 0.041 0.000 1.163 98 S CB 0.537 63.743 63.200 0.011 0.000 1.652 98 S HN -0.116 8.296 8.310 0.169 0.000 0.443 99 c N 2.071 120.740 118.600 0.116 0.000 3.075 99 c HA 0.373 4.980 4.570 0.061 0.000 0.262 99 c C -2.047 172.084 174.090 0.070 0.000 1.371 99 c CA -2.588 53.794 56.329 0.088 0.000 1.594 99 c CB -0.925 41.647 42.510 0.103 0.000 1.849 99 c HN 0.434 8.762 8.230 0.163 0.000 0.475 100 P HA 0.211 4.657 4.420 0.043 0.000 0.282 100 P C -1.495 175.818 177.300 0.021 0.000 1.274 100 P CA 0.495 63.616 63.100 0.035 0.000 0.770 100 P CB 0.342 32.056 31.700 0.023 0.000 0.867 101 V N 2.875 122.800 119.914 0.017 0.000 3.870 101 V HA 0.464 4.587 4.120 0.006 0.000 0.310 101 V C -1.482 174.615 176.094 0.004 0.000 1.501 101 V CA -0.903 61.401 62.300 0.007 0.000 0.934 101 V CB 1.549 33.372 31.823 -0.000 0.000 1.140 101 V HN 0.050 8.253 8.190 0.022 0.000 0.476 102 K N -1.895 118.505 120.400 -0.000 0.000 2.889 102 K HA 0.150 4.470 4.320 0.001 0.000 0.252 102 K C -1.453 175.146 176.600 -0.001 0.000 1.308 102 K CA -0.237 56.050 56.287 0.000 0.000 0.952 102 K CB 0.213 32.714 32.500 0.001 0.000 1.341 102 K HN -0.184 8.064 8.250 -0.003 0.000 0.548 103 E N 3.318 123.516 120.200 -0.004 0.000 1.795 103 E HA -0.019 4.328 4.350 -0.004 0.000 0.261 103 E C -0.135 176.468 176.600 0.005 0.000 1.238 103 E CA -0.723 55.675 56.400 -0.003 0.000 1.001 103 E CB -0.912 28.782 29.700 -0.011 0.000 1.065 103 E HN 0.217 8.574 8.360 -0.005 0.000 0.418 104 A N 6.684 129.507 122.820 0.006 0.000 2.032 104 A HA -0.232 4.094 4.320 0.009 0.000 0.221 104 A C 0.378 177.970 177.584 0.014 0.000 1.165 104 A CA 1.636 53.678 52.037 0.009 0.000 0.645 104 A CB -0.034 18.971 19.000 0.008 0.000 0.807 104 A HN 0.141 8.275 8.150 0.004 0.018 0.453 105 N N -2.440 116.269 118.700 0.015 0.000 2.231 105 N HA -0.143 4.610 4.740 0.021 0.000 0.235 105 N C -1.441 174.086 175.510 0.028 0.000 1.322 105 N CA 0.627 53.690 53.050 0.022 0.000 0.855 105 N CB 0.303 38.805 38.487 0.025 0.000 1.029 105 N HN 0.048 8.407 8.380 0.012 0.028 0.447 106 Q N -4.069 115.753 119.800 0.037 0.000 2.386 106 Q HA 0.200 4.566 4.340 0.044 0.000 0.274 106 Q C -2.162 173.871 176.000 0.055 0.000 1.011 106 Q CA -0.707 55.122 55.803 0.043 0.000 0.867 106 Q CB 3.508 32.268 28.738 0.038 0.000 1.409 106 Q HN 0.195 8.487 8.270 0.037 0.000 0.395 107 S N 2.099 117.839 115.700 0.067 0.000 2.851 107 S HA 0.468 4.979 4.470 0.067 0.000 0.317 107 S C -1.624 173.011 174.600 0.058 0.000 1.144 107 S CA -2.185 56.063 58.200 0.081 0.000 0.862 107 S CB 3.183 66.470 63.200 0.145 0.000 1.259 107 S HN 0.492 8.839 8.310 0.062 0.000 0.564 108 T N -2.362 112.226 114.554 0.055 0.000 2.823 108 T HA 0.201 4.558 4.350 0.012 0.000 0.279 108 T C 0.828 175.536 174.700 0.013 0.000 0.998 108 T CA -2.295 59.819 62.100 0.024 0.000 0.994 108 T CB 2.551 71.432 68.868 0.020 0.000 0.960 108 T HN -0.095 8.185 8.240 0.067 0.000 0.448 109 L N 5.201 126.379 121.223 -0.076 0.000 2.051 109 L HA -0.442 3.798 4.340 -0.165 0.000 0.214 109 L C 1.141 178.010 176.870 -0.001 0.000 1.076 109 L CA 3.645 58.394 54.840 -0.151 0.000 0.758 109 L CB -0.353 41.486 42.059 -0.366 0.000 0.890 109 L HN 0.569 8.836 8.230 -0.093 -0.092 0.433 110 E N -1.943 118.255 120.200 -0.004 0.000 2.097 110 E HA -0.494 3.866 4.350 0.016 0.000 0.196 110 E C 1.889 178.502 176.600 0.022 0.000 1.000 110 E CA 3.493 59.901 56.400 0.013 0.000 0.804 110 E CB -0.553 29.149 29.700 0.004 0.000 0.740 110 E HN 0.164 8.585 8.360 -0.018 -0.072 0.454 111 N N -2.372 116.342 118.700 0.023 0.000 2.331 111 N HA -0.256 4.448 4.740 -0.059 0.000 0.180 111 N C 1.477 176.986 175.510 -0.003 0.000 1.019 111 N CA 3.029 56.069 53.050 -0.016 0.000 0.881 111 N CB -0.089 38.392 38.487 -0.010 0.000 0.972 111 N HN -0.210 8.091 8.380 0.027 0.095 0.435 112 F N 0.843 120.773 119.950 -0.032 0.000 2.186 112 F HA -0.340 4.297 4.527 0.184 0.000 0.299 112 F C 1.272 177.079 175.800 0.012 0.000 1.090 112 F CA 3.623 61.653 58.000 0.051 0.000 1.307 112 F CB 0.164 39.170 39.000 0.010 0.000 1.019 112 F HN -0.762 7.521 8.300 0.217 0.148 0.489 113 L N -1.936 119.420 121.223 0.222 0.000 2.109 113 L HA -0.445 4.010 4.340 0.191 0.000 0.207 113 L C 2.194 179.053 176.870 -0.019 0.000 1.086 113 L CA 3.047 57.964 54.840 0.127 0.000 0.760 113 L CB -0.681 41.446 42.059 0.112 0.000 0.910 113 L HN 0.225 8.586 8.230 0.218 0.000 0.437 114 E N -0.116 120.046 120.200 -0.064 0.000 2.028 114 E HA -0.258 4.047 4.350 -0.076 0.000 0.190 114 E C 2.393 178.861 176.600 -0.221 0.000 0.984 114 E CA 2.794 59.126 56.400 -0.114 0.000 0.800 114 E CB -0.348 29.287 29.700 -0.108 0.000 0.758 114 E HN -0.331 7.927 8.360 -0.036 0.080 0.448 115 R N -0.473 119.797 120.500 -0.384 0.000 2.070 115 R HA -0.224 3.746 4.340 -0.617 0.000 0.233 115 R C 2.610 178.581 176.300 -0.548 0.000 1.137 115 R CA 2.294 57.957 56.100 -0.729 0.000 0.945 115 R CB -0.416 28.955 30.300 -1.549 0.000 0.845 115 R HN 0.219 8.168 8.270 -0.338 0.119 0.430 116 L N -1.209 119.757 121.223 -0.429 0.000 2.012 116 L HA -0.341 3.956 4.340 -0.071 0.000 0.210 116 L C 1.165 178.022 176.870 -0.022 0.000 1.073 116 L CA 3.986 58.712 54.840 -0.190 0.000 0.748 116 L CB -0.139 41.738 42.059 -0.303 0.000 0.891 116 L HN 0.140 7.960 8.230 -0.493 0.114 0.431 117 K N -2.704 117.668 120.400 -0.046 0.000 2.211 117 K HA -0.290 4.063 4.320 0.055 0.000 0.203 117 K C 1.929 178.530 176.600 0.002 0.000 1.050 117 K CA 2.810 59.103 56.287 0.010 0.000 0.945 117 K CB -0.343 32.156 32.500 -0.002 0.000 0.732 117 K HN -0.280 7.810 8.250 -0.090 0.106 0.451 118 T N 2.275 116.787 114.554 -0.071 0.000 2.720 118 T HA -0.282 4.041 4.350 -0.046 0.000 0.268 118 T C 1.869 176.555 174.700 -0.023 0.000 1.037 118 T CA 4.350 66.406 62.100 -0.072 0.000 1.144 118 T CB -0.636 68.138 68.868 -0.157 0.000 0.864 118 T HN -0.314 7.722 8.240 -0.135 0.124 0.444 119 I N 1.887 122.446 120.570 -0.018 0.000 2.163 119 I HA -0.414 3.935 4.170 -0.015 -0.188 0.240 119 I C 1.706 177.950 176.117 0.212 0.000 1.081 119 I CA 3.774 65.088 61.300 0.023 0.000 1.353 119 I CB -0.283 37.621 38.000 -0.160 0.000 1.054 119 I HN -0.638 7.536 8.210 -0.060 0.000 0.407 120 M N -0.681 119.118 119.600 0.332 0.000 2.144 120 M HA -0.523 4.188 4.480 0.386 0.000 0.260 120 M C 2.249 178.676 176.300 0.212 0.000 1.067 120 M CA 4.519 59.995 55.300 0.294 0.000 1.095 120 M CB -0.396 32.296 32.600 0.152 0.000 1.365 120 M HN -0.701 7.774 8.290 0.309 0.000 0.406 121 R N -1.889 118.703 120.500 0.154 0.000 2.096 121 R HA -0.336 4.124 4.340 0.200 0.000 0.235 121 R C 2.323 178.690 176.300 0.112 0.000 1.127 121 R CA 3.637 59.820 56.100 0.138 0.000 0.968 121 R CB -0.732 29.611 30.300 0.072 0.000 0.861 121 R HN -0.092 8.242 8.270 0.121 0.008 0.440 122 E N -0.853 119.405 120.200 0.098 0.000 2.028 122 E HA -0.293 4.080 4.350 0.038 0.000 0.190 122 E C 1.643 178.303 176.600 0.101 0.000 0.984 122 E CA 2.766 59.208 56.400 0.069 0.000 0.800 122 E CB -0.243 29.485 29.700 0.047 0.000 0.758 122 E HN -0.348 7.950 8.360 0.100 0.122 0.448 123 K N -1.960 118.539 120.400 0.165 0.000 2.148 123 K HA -0.237 4.166 4.320 0.140 0.000 0.204 123 K C 2.773 179.496 176.600 0.205 0.000 1.050 123 K CA 2.690 59.087 56.287 0.182 0.000 0.942 123 K CB 0.354 33.008 32.500 0.257 0.000 0.724 123 K HN -0.407 7.963 8.250 0.200 0.000 0.446 124 Y N 0.796 121.127 120.300 0.053 0.000 2.220 124 Y HA -0.204 4.358 4.550 0.020 0.000 0.291 124 Y C 1.576 177.488 175.900 0.019 0.000 1.129 124 Y CA 1.104 59.219 58.100 0.026 0.000 1.161 124 Y CB -0.008 38.461 38.460 0.016 0.000 0.997 124 Y HN 0.146 8.590 8.280 0.297 0.015 0.522 125 S N -2.881 112.749 115.700 -0.116 0.000 2.607 125 S HA -0.086 4.137 4.470 -0.412 0.000 0.224 125 S C -0.309 174.228 174.600 -0.104 0.000 0.969 125 S CA 1.567 59.635 58.200 -0.221 0.000 0.927 125 S CB -0.389 62.731 63.200 -0.132 0.000 0.772 125 S HN -0.312 8.018 8.310 0.033 0.000 0.533 126 K N 0.108 120.492 120.400 -0.028 0.000 3.394 126 K HA 0.264 4.573 4.320 -0.020 0.000 0.175 126 K C -0.476 176.147 176.600 0.039 0.000 1.047 126 K CA -0.356 55.932 56.287 0.001 0.000 0.814 126 K CB 0.330 32.839 32.500 0.015 0.000 0.803 126 K HN -0.722 7.323 8.250 0.016 0.215 0.522 127 c N -1.475 117.153 118.600 0.047 0.000 2.573 127 c HA 0.112 4.742 4.570 0.100 0.000 0.273 127 c C -0.533 173.596 174.090 0.066 0.000 1.346 127 c CA -0.945 55.434 56.329 0.083 0.000 1.702 127 c CB -1.001 41.579 42.510 0.116 0.000 1.751 127 c HN -0.476 7.763 8.230 0.014 0.000 0.583 128 S N -1.298 114.426 115.700 0.040 0.000 2.503 128 S HA 0.096 4.727 4.470 0.058 -0.127 0.301 128 S C -0.811 173.811 174.600 0.038 0.000 1.087 128 S CA -1.523 56.700 58.200 0.038 0.000 1.042 128 S CB 2.067 65.275 63.200 0.013 0.000 1.043 128 S HN -0.896 7.329 8.310 0.025 0.100 0.489 129 S N 0.000 115.727 115.700 0.045 0.000 2.498 129 S HA 0.000 4.491 4.470 0.035 0.000 0.327 129 S CA 0.000 58.222 58.200 0.036 0.000 1.107 129 S CB 0.000 63.224 63.200 0.040 0.000 0.593 129 S HN 0.000 8.344 8.310 0.057 0.000 0.517