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 2cyk_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 4.552 4.556 -0.007 0.000 0.296 1 H C 0.000 175.322 175.328 -0.011 0.000 0.993 1 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 1 H CB 0.000 29.764 29.762 0.004 0.000 1.292 2 K N -2.021 118.457 120.400 0.129 0.000 2.614 2 K HA 0.243 4.596 4.320 0.008 -0.028 0.293 2 K C -2.374 174.248 176.600 0.037 0.000 1.045 2 K CA -0.469 55.846 56.287 0.046 0.000 0.880 2 K CB 3.023 35.547 32.500 0.040 0.000 1.552 2 K HN -0.202 8.145 8.250 0.162 0.000 0.404 3 c N 0.000 118.600 118.600 -0.000 0.000 2.366 3 c HA 0.153 4.753 4.570 0.050 0.000 0.345 3 c C -0.976 173.137 174.090 0.040 0.000 1.209 3 c CA -0.823 55.513 56.329 0.012 0.000 2.050 3 c CB 0.179 42.646 42.510 -0.072 0.000 2.359 3 c HN 0.332 8.554 8.230 -0.014 0.000 0.527 4 D N 2.612 123.054 120.400 0.070 0.000 2.326 4 D HA 0.260 4.928 4.640 0.048 0.000 0.248 4 D C 0.672 177.016 176.300 0.072 0.000 1.001 4 D CA -1.485 52.552 54.000 0.062 0.000 0.961 4 D CB 1.514 42.351 40.800 0.061 0.000 1.183 4 D HN 0.137 8.565 8.370 0.097 0.000 0.502 5 I N 1.291 121.894 120.570 0.055 0.000 2.208 5 I HA -0.411 3.798 4.170 0.065 0.000 0.245 5 I C 1.810 177.958 176.117 0.052 0.000 1.097 5 I CA 3.382 64.715 61.300 0.054 0.000 1.363 5 I CB -1.326 36.697 38.000 0.038 0.000 1.051 5 I HN 0.241 8.479 8.210 0.045 0.000 0.413 6 T N 1.334 115.913 114.554 0.043 0.000 2.680 6 T HA -0.311 4.049 4.350 0.016 0.000 0.268 6 T C 2.177 176.881 174.700 0.007 0.000 1.033 6 T CA 4.305 66.420 62.100 0.024 0.000 1.152 6 T CB -0.876 68.009 68.868 0.029 0.000 0.859 6 T HN 0.306 8.569 8.240 0.043 0.003 0.452 7 L N -4.374 116.875 121.223 0.043 0.000 2.209 7 L HA -0.110 4.198 4.340 -0.052 0.000 0.207 7 L C 1.633 178.490 176.870 -0.022 0.000 1.094 7 L CA 2.870 57.724 54.840 0.024 0.000 0.790 7 L CB -1.525 40.600 42.059 0.111 0.000 0.932 7 L HN -0.793 7.462 8.230 0.080 0.023 0.447 8 Q N -0.349 119.492 119.800 0.068 0.000 2.050 8 Q HA -0.396 3.875 4.340 -0.116 0.000 0.202 8 Q C 2.498 178.462 176.000 -0.060 0.000 0.980 8 Q CA 3.359 59.175 55.803 0.022 0.000 0.840 8 Q CB -0.669 28.163 28.738 0.158 0.000 0.898 8 Q HN -0.282 7.980 8.270 0.125 0.083 0.424 9 E N 0.025 120.209 120.200 -0.026 0.000 2.033 9 E HA -0.365 3.963 4.350 -0.037 0.000 0.199 9 E C 2.423 178.975 176.600 -0.080 0.000 1.011 9 E CA 3.185 59.561 56.400 -0.040 0.000 0.815 9 E CB -0.070 29.622 29.700 -0.014 0.000 0.755 9 E HN -0.313 8.050 8.360 0.005 0.000 0.451 10 I N -0.012 120.500 120.570 -0.098 0.000 2.087 10 I HA -0.468 3.633 4.170 -0.116 0.000 0.240 10 I C 2.186 178.203 176.117 -0.167 0.000 1.054 10 I CA 3.650 64.866 61.300 -0.140 0.000 1.311 10 I CB -0.339 37.547 38.000 -0.190 0.000 1.024 10 I HN -0.155 8.009 8.210 -0.077 0.000 0.402 11 I N -1.521 118.921 120.570 -0.212 0.000 2.264 11 I HA -0.672 3.362 4.170 -0.228 0.000 0.248 11 I C 1.812 177.808 176.117 -0.201 0.000 1.111 11 I CA 4.302 65.450 61.300 -0.253 0.000 1.382 11 I CB -0.701 37.044 38.000 -0.426 0.000 1.060 11 I HN 0.196 8.277 8.210 -0.214 0.000 0.418 12 K N 0.407 120.706 120.400 -0.168 0.000 2.026 12 K HA -0.382 3.850 4.320 -0.147 0.000 0.208 12 K C 2.322 178.821 176.600 -0.169 0.000 1.048 12 K CA 4.115 60.316 56.287 -0.144 0.000 0.929 12 K CB -0.142 32.296 32.500 -0.104 0.000 0.713 12 K HN -0.009 8.053 8.250 -0.158 0.093 0.439 13 T N 1.921 116.382 114.554 -0.156 0.000 2.746 13 T HA -0.266 3.908 4.350 -0.292 0.000 0.267 13 T C 1.964 176.548 174.700 -0.194 0.000 1.039 13 T CA 4.635 66.621 62.100 -0.189 0.000 1.142 13 T CB -0.333 68.483 68.868 -0.087 0.000 0.866 13 T HN -0.098 7.995 8.240 -0.126 0.071 0.444 14 L N -0.074 121.057 121.223 -0.154 0.000 1.989 14 L HA -0.393 3.883 4.340 -0.107 0.000 0.211 14 L C 1.476 178.261 176.870 -0.143 0.000 1.071 14 L CA 3.139 57.898 54.840 -0.134 0.000 0.749 14 L CB -1.110 40.864 42.059 -0.141 0.000 0.890 14 L HN 0.223 8.362 8.230 -0.152 0.000 0.431 15 N N -0.752 117.855 118.700 -0.155 0.000 2.027 15 N HA -0.489 4.175 4.740 -0.127 0.000 0.200 15 N C 1.869 177.284 175.510 -0.159 0.000 1.042 15 N CA 3.427 56.390 53.050 -0.145 0.000 0.871 15 N CB 0.126 38.527 38.487 -0.144 0.000 1.063 15 N HN 0.042 8.324 8.380 -0.163 0.000 0.438 16 S N -1.407 114.165 115.700 -0.213 0.000 2.595 16 S HA -0.107 4.247 4.470 -0.193 0.000 0.235 16 S C 0.915 175.358 174.600 -0.261 0.000 0.974 16 S CA 2.345 60.390 58.200 -0.259 0.000 0.942 16 S CB -0.475 62.502 63.200 -0.372 0.000 0.766 16 S HN 0.065 8.238 8.310 -0.227 0.000 0.536 17 L N 0.362 121.463 121.223 -0.204 0.000 2.221 17 L HA 0.066 4.331 4.340 -0.125 0.000 0.202 17 L C 1.889 178.708 176.870 -0.085 0.000 1.074 17 L CA 2.229 56.992 54.840 -0.128 0.000 0.795 17 L CB -0.104 41.904 42.059 -0.085 0.000 0.960 17 L HN -0.519 7.410 8.230 -0.193 0.185 0.458 18 T N 2.707 117.207 114.554 -0.090 0.000 2.737 18 T HA -0.408 3.907 4.350 -0.058 0.000 0.269 18 T C 2.300 176.962 174.700 -0.062 0.000 1.040 18 T CA 4.668 66.725 62.100 -0.072 0.000 1.142 18 T CB -0.547 68.272 68.868 -0.082 0.000 0.861 18 T HN 0.164 8.254 8.240 -0.110 0.084 0.456 19 E N -2.115 118.040 120.200 -0.075 0.000 2.511 19 E HA -0.128 4.191 4.350 -0.051 0.000 0.196 19 E C -0.307 176.263 176.600 -0.049 0.000 1.066 19 E CA 0.832 57.195 56.400 -0.062 0.000 0.871 19 E CB -0.134 29.523 29.700 -0.073 0.000 0.863 19 E HN -0.494 7.815 8.360 -0.095 -0.006 0.520 20 Q N -2.745 117.028 119.800 -0.046 0.000 2.275 20 Q HA 0.178 4.508 4.340 -0.016 0.000 0.314 20 Q C -1.251 174.746 176.000 -0.005 0.000 0.851 20 Q CA -0.655 55.133 55.803 -0.025 0.000 1.083 20 Q CB 1.094 29.812 28.738 -0.034 0.000 1.341 20 Q HN -0.274 7.753 8.270 -0.052 0.212 0.402 21 K N 0.956 121.352 120.400 -0.006 0.000 2.307 21 K HA 0.235 4.567 4.320 0.020 0.000 0.263 21 K C -1.007 175.603 176.600 0.016 0.000 0.973 21 K CA -0.394 55.897 56.287 0.006 0.000 0.846 21 K CB 0.923 33.417 32.500 -0.011 0.000 1.100 21 K HN -0.331 7.910 8.250 -0.015 0.000 0.438 22 T N 2.065 116.640 114.554 0.035 0.000 3.640 22 T HA -0.039 4.330 4.350 0.030 0.000 0.174 22 T C -0.124 174.611 174.700 0.059 0.000 0.678 22 T CA 1.078 63.201 62.100 0.039 0.000 0.919 22 T CB 0.492 69.381 68.868 0.034 0.000 0.858 22 T HN 0.134 8.401 8.240 0.046 0.000 0.292 23 L N 2.709 123.979 121.223 0.077 0.000 2.179 23 L HA -0.041 4.348 4.340 0.082 0.000 0.208 23 L C -0.258 176.687 176.870 0.125 0.000 1.096 23 L CA 1.833 56.731 54.840 0.097 0.000 0.779 23 L CB 0.611 42.736 42.059 0.110 0.000 0.922 23 L HN 0.134 8.408 8.230 0.073 0.000 0.443 24 c N -4.408 114.276 118.600 0.141 0.000 2.863 24 c HA 0.294 4.991 4.570 0.211 0.000 0.284 24 c C -0.179 174.007 174.090 0.159 0.000 1.426 24 c CA -2.884 53.560 56.329 0.191 0.000 1.782 24 c CB -1.890 40.757 42.510 0.229 0.000 2.554 24 c HN 0.142 8.444 8.230 0.119 0.000 0.566 25 T N 1.386 115.999 114.554 0.098 0.000 2.810 25 T HA 0.030 4.397 4.350 0.028 0.000 0.277 25 T C 0.774 175.512 174.700 0.063 0.000 0.973 25 T CA -0.754 61.379 62.100 0.054 0.000 0.949 25 T CB 1.215 70.102 68.868 0.033 0.000 1.075 25 T HN -0.975 7.252 8.240 0.090 0.068 0.537 26 E N -3.235 116.984 120.200 0.033 0.000 4.798 26 E HA -0.341 4.026 4.350 0.028 0.000 0.165 26 E C -0.370 176.259 176.600 0.049 0.000 1.032 26 E CA 1.867 58.292 56.400 0.041 0.000 2.424 26 E CB -0.620 29.111 29.700 0.053 0.000 1.697 26 E HN 0.345 8.777 8.360 0.012 -0.064 0.529 27 L N -0.309 120.966 121.223 0.085 0.000 2.667 27 L HA -0.163 4.269 4.340 0.153 0.000 0.296 27 L C -0.306 176.618 176.870 0.090 0.000 1.252 27 L CA 0.766 55.695 54.840 0.148 0.000 0.891 27 L CB -0.239 42.015 42.059 0.324 0.000 1.141 27 L HN -0.428 7.771 8.230 0.110 0.097 0.501 28 T N -0.059 114.572 114.554 0.127 0.000 2.799 28 T HA 0.142 4.725 4.350 0.063 -0.194 0.296 28 T C -0.119 174.629 174.700 0.080 0.000 0.947 28 T CA -0.239 61.914 62.100 0.088 0.000 1.141 28 T CB 0.171 69.091 68.868 0.086 0.000 0.891 28 T HN -0.086 8.248 8.240 0.157 0.000 0.533 29 V N 3.190 123.122 119.914 0.030 0.000 3.074 29 V HA 0.390 4.522 4.120 0.021 0.000 0.314 29 V C -0.513 175.599 176.094 0.029 0.000 1.117 29 V CA -2.730 59.567 62.300 -0.005 0.000 1.014 29 V CB 3.053 34.781 31.823 -0.158 0.000 1.057 29 V HN 0.590 8.688 8.190 0.041 0.117 0.438 30 T N 4.140 118.696 114.554 0.004 0.000 2.831 30 T HA -0.252 4.111 4.350 0.021 0.000 0.291 30 T C 0.009 174.737 174.700 0.047 0.000 0.981 30 T CA 1.902 64.010 62.100 0.015 0.000 1.174 30 T CB -0.214 68.648 68.868 -0.011 0.000 0.929 30 T HN 0.199 8.426 8.240 -0.022 0.000 0.532 31 D N 7.603 128.034 120.400 0.052 0.000 2.600 31 D HA 0.030 4.775 4.640 0.176 0.000 0.226 31 D C 0.185 176.474 176.300 -0.018 0.000 1.119 31 D CA -1.595 52.458 54.000 0.088 0.000 1.051 31 D CB -1.079 39.777 40.800 0.093 0.000 1.106 31 D HN 0.131 8.526 8.370 0.041 0.000 0.491 32 I N -3.024 117.416 120.570 -0.216 0.000 3.555 32 I HA -0.082 3.962 4.170 -0.209 0.000 0.304 32 I C -1.226 174.530 176.117 -0.602 0.000 1.246 32 I CA 0.815 61.861 61.300 -0.424 0.000 1.220 32 I CB -1.502 36.212 38.000 -0.476 0.000 1.001 32 I HN -0.203 7.866 8.210 -0.148 0.052 0.513 33 F N -1.482 118.483 119.950 0.026 0.000 2.752 33 F HA 0.199 4.718 4.527 -0.014 0.000 0.310 33 F C -0.038 175.760 175.800 -0.004 0.000 1.097 33 F CA -0.368 57.630 58.000 -0.004 0.000 1.238 33 F CB 1.393 40.378 39.000 -0.025 0.000 1.061 33 F HN -0.602 7.831 8.300 0.039 -0.110 0.591 34 A N -1.133 121.768 122.820 0.135 0.000 2.577 34 A HA 0.124 4.498 4.320 0.090 0.000 0.280 34 A C -1.368 176.244 177.584 0.046 0.000 1.331 34 A CA -0.144 51.944 52.037 0.086 0.000 0.935 34 A CB -0.230 18.816 19.000 0.077 0.000 1.082 34 A HN -0.688 7.680 8.150 0.112 -0.151 0.525 35 A N -1.500 121.340 122.820 0.034 0.000 2.569 35 A HA 0.169 4.502 4.320 0.021 0.000 0.282 35 A C -0.653 176.940 177.584 0.016 0.000 1.165 35 A CA -0.471 51.577 52.037 0.019 0.000 0.747 35 A CB 0.859 19.864 19.000 0.007 0.000 1.215 35 A HN -0.604 7.494 8.150 0.040 0.076 0.431 36 S N 3.663 119.374 115.700 0.018 0.000 3.252 36 S HA -0.399 4.081 4.470 0.017 0.000 0.349 36 S C 0.154 174.761 174.600 0.012 0.000 0.899 36 S CA 0.486 58.694 58.200 0.014 0.000 1.273 36 S CB -1.032 62.174 63.200 0.009 0.000 0.868 36 S HN 0.506 8.827 8.310 0.018 0.000 0.472 37 K N -1.283 119.131 120.400 0.022 0.000 2.589 37 K HA -0.059 4.262 4.320 0.002 0.000 0.204 37 K C -0.946 175.663 176.600 0.015 0.000 1.029 37 K CA -0.684 55.614 56.287 0.019 0.000 1.177 37 K CB -1.114 31.410 32.500 0.040 0.000 0.902 37 K HN 0.276 8.522 8.250 0.034 0.024 0.501 38 N N -0.088 118.617 118.700 0.008 0.000 2.521 38 N HA -0.067 4.672 4.740 -0.002 0.000 0.188 38 N C 0.208 175.711 175.510 -0.011 0.000 1.146 38 N CA 0.540 53.590 53.050 -0.001 0.000 0.893 38 N CB 0.110 38.597 38.487 -0.000 0.000 0.975 38 N HN -0.557 7.705 8.380 0.008 0.122 0.451 39 T N 0.482 115.030 114.554 -0.011 0.000 2.595 39 T HA -0.183 4.158 4.350 -0.014 0.000 0.339 39 T C 0.217 174.895 174.700 -0.037 0.000 1.059 39 T CA 1.275 63.364 62.100 -0.018 0.000 1.035 39 T CB 0.656 69.516 68.868 -0.014 0.000 1.003 39 T HN -0.557 7.610 8.240 -0.007 0.069 0.540 40 T N 2.892 117.422 114.554 -0.041 0.000 2.930 40 T HA -0.044 4.271 4.350 -0.060 0.000 0.306 40 T C 1.158 175.782 174.700 -0.126 0.000 1.045 40 T CA 0.574 62.637 62.100 -0.062 0.000 1.134 40 T CB 0.710 69.556 68.868 -0.036 0.000 0.961 40 T HN 0.285 8.508 8.240 -0.027 0.000 0.545 41 E N 5.305 125.388 120.200 -0.196 0.000 2.147 41 E HA -0.444 3.636 4.350 -0.450 0.000 0.199 41 E C 2.022 178.287 176.600 -0.559 0.000 1.005 41 E CA 4.003 60.138 56.400 -0.442 0.000 0.810 41 E CB -0.821 28.616 29.700 -0.440 0.000 0.736 41 E HN 0.711 8.984 8.360 -0.145 0.000 0.460 42 K N -2.034 118.236 120.400 -0.217 0.000 2.057 42 K HA -0.322 4.056 4.320 0.095 0.000 0.207 42 K C 2.351 178.958 176.600 0.012 0.000 1.049 42 K CA 3.361 59.634 56.287 -0.023 0.000 0.931 42 K CB -0.551 31.974 32.500 0.041 0.000 0.714 42 K HN 0.236 8.370 8.250 -0.145 0.030 0.440 43 E N -0.352 119.829 120.200 -0.031 0.000 2.047 43 E HA -0.322 4.055 4.350 0.044 0.000 0.191 43 E C 1.862 178.451 176.600 -0.017 0.000 0.987 43 E CA 3.087 59.487 56.400 -0.000 0.000 0.799 43 E CB -0.197 29.501 29.700 -0.005 0.000 0.752 43 E HN -0.118 8.072 8.360 -0.065 0.131 0.449 44 T N 1.602 116.105 114.554 -0.085 0.000 2.685 44 T HA -0.321 3.975 4.350 -0.089 0.000 0.268 44 T C 2.004 176.730 174.700 0.044 0.000 1.034 44 T CA 5.064 67.120 62.100 -0.075 0.000 1.149 44 T CB -0.355 68.469 68.868 -0.073 0.000 0.860 44 T HN -0.179 7.990 8.240 -0.119 0.000 0.449 45 F N -0.123 119.826 119.950 -0.001 0.000 2.206 45 F HA -0.175 4.341 4.527 -0.019 0.000 0.298 45 F C 2.040 177.760 175.800 -0.133 0.000 1.090 45 F CA 1.220 59.194 58.000 -0.044 0.000 1.323 45 F CB -1.884 37.089 39.000 -0.047 0.000 1.028 45 F HN 0.179 8.194 8.300 -0.133 0.205 0.492 46 c N 1.729 120.393 118.600 0.106 0.000 2.455 46 c HA -0.464 4.028 4.570 -0.130 0.000 0.281 46 c C 1.713 175.801 174.090 -0.003 0.000 1.237 46 c CA 3.508 59.856 56.329 0.032 0.000 1.726 46 c CB -1.580 41.029 42.510 0.164 0.000 2.068 46 c HN 0.176 8.339 8.230 0.125 0.141 0.466 47 R N 0.821 121.346 120.500 0.042 0.000 2.127 47 R HA -0.296 4.086 4.340 0.070 0.000 0.238 47 R C 1.980 178.277 176.300 -0.006 0.000 1.134 47 R CA 3.253 59.366 56.100 0.021 0.000 0.975 47 R CB -0.506 29.788 30.300 -0.011 0.000 0.865 47 R HN 0.262 8.562 8.270 0.050 0.000 0.447 48 A N -2.033 120.796 122.820 0.015 0.000 1.970 48 A HA -0.153 4.264 4.320 0.161 0.000 0.216 48 A C 1.102 178.761 177.584 0.124 0.000 1.170 48 A CA 2.276 54.411 52.037 0.162 0.000 0.645 48 A CB -0.505 18.683 19.000 0.313 0.000 0.816 48 A HN -0.028 7.919 8.150 0.029 0.220 0.447 49 A N -0.616 122.149 122.820 -0.092 0.000 1.858 49 A HA -0.308 3.898 4.320 -0.189 0.000 0.216 49 A C 2.049 179.579 177.584 -0.091 0.000 1.190 49 A CA 3.168 55.014 52.037 -0.318 0.000 0.617 49 A CB -1.047 17.260 19.000 -1.154 0.000 0.827 49 A HN -0.158 7.751 8.150 -0.125 0.166 0.443 50 T N 0.443 115.023 114.554 0.043 0.000 2.721 50 T HA -0.380 4.198 4.350 0.380 0.000 0.268 50 T C 1.698 176.457 174.700 0.097 0.000 1.038 50 T CA 5.154 67.384 62.100 0.217 0.000 1.145 50 T CB -0.419 68.600 68.868 0.251 0.000 0.858 50 T HN -0.473 7.756 8.240 -0.020 0.000 0.459 51 V N -0.452 119.454 119.914 -0.013 0.000 2.453 51 V HA -0.215 3.887 4.120 -0.030 0.000 0.247 51 V C 0.994 176.998 176.094 -0.151 0.000 1.048 51 V CA 3.364 65.600 62.300 -0.107 0.000 1.049 51 V CB -1.038 30.666 31.823 -0.198 0.000 0.672 51 V HN -0.759 7.412 8.190 -0.012 0.012 0.457 52 L N 0.285 121.380 121.223 -0.213 0.000 2.131 52 L HA -0.426 3.802 4.340 -0.187 0.000 0.210 52 L C 1.840 178.861 176.870 0.251 0.000 1.092 52 L CA 2.944 57.742 54.840 -0.070 0.000 0.759 52 L CB -0.789 41.261 42.059 -0.015 0.000 0.903 52 L HN -0.420 7.603 8.230 -0.187 0.095 0.435 53 R N -0.087 120.551 120.500 0.229 0.000 2.096 53 R HA -0.461 4.143 4.340 0.440 0.000 0.229 53 R C 2.135 178.468 176.300 0.053 0.000 1.134 53 R CA 3.898 60.145 56.100 0.245 0.000 0.917 53 R CB -0.167 30.288 30.300 0.260 0.000 0.832 53 R HN 0.030 8.355 8.270 0.167 0.044 0.430 54 Q N -2.549 117.303 119.800 0.086 0.000 2.248 54 Q HA -0.355 4.027 4.340 0.069 0.000 0.208 54 Q C 2.989 179.071 176.000 0.136 0.000 0.984 54 Q CA 2.837 58.689 55.803 0.083 0.000 0.875 54 Q CB -0.245 28.530 28.738 0.061 0.000 0.910 54 Q HN -0.409 7.924 8.270 0.104 0.000 0.433 55 F N 2.630 122.574 119.950 -0.010 0.000 1.990 55 F HA -0.381 4.143 4.527 -0.005 0.000 0.294 55 F C 1.567 177.401 175.800 0.057 0.000 1.177 55 F CA 3.332 61.316 58.000 -0.027 0.000 1.167 55 F CB 0.041 38.954 39.000 -0.144 0.000 0.971 55 F HN -0.122 8.172 8.300 0.211 0.132 0.483 56 Y N -3.271 117.076 120.300 0.079 0.000 2.207 56 Y HA -0.512 3.938 4.550 -0.167 0.000 0.287 56 Y C 1.799 177.717 175.900 0.029 0.000 1.156 56 Y CA 2.895 60.994 58.100 -0.001 0.000 1.182 56 Y CB -0.831 37.683 38.460 0.090 0.000 0.979 56 Y HN 0.399 8.971 8.280 0.487 0.000 0.521 57 S N -1.223 114.035 115.700 -0.736 0.000 2.371 57 S HA -0.211 3.916 4.470 -0.572 0.000 0.221 57 S C 0.766 175.257 174.600 -0.182 0.000 1.036 57 S CA 3.192 61.031 58.200 -0.603 0.000 0.965 57 S CB -0.188 62.587 63.200 -0.708 0.000 0.845 57 S HN 0.240 8.094 8.310 -0.729 0.019 0.475 58 H N 1.433 120.415 119.070 -0.147 0.000 2.321 58 H HA -0.210 4.289 4.556 -0.095 0.000 0.300 58 H C 2.016 177.285 175.328 -0.098 0.000 1.087 58 H CA 3.215 59.214 56.048 -0.082 0.000 1.319 58 H CB 0.661 30.411 29.762 -0.020 0.000 1.379 58 H HN -0.582 7.604 8.280 0.033 0.114 0.501 59 H N -0.904 118.151 119.070 -0.024 0.000 2.256 59 H HA -0.320 4.240 4.556 0.006 0.000 0.299 59 H C 1.385 176.718 175.328 0.009 0.000 1.071 59 H CA 3.208 59.226 56.048 -0.050 0.000 1.280 59 H CB 0.515 30.144 29.762 -0.222 0.000 1.370 59 H HN -0.336 8.125 8.280 0.302 0.000 0.490 60 E N -3.716 116.585 120.200 0.168 0.000 2.812 60 E HA -0.420 4.105 4.350 0.292 0.000 0.304 60 E C 0.119 176.804 176.600 0.142 0.000 1.384 60 E CA 2.559 59.068 56.400 0.181 0.000 1.010 60 E CB -0.691 29.054 29.700 0.074 0.000 0.804 60 E HN -0.018 8.283 8.360 0.094 0.115 0.354 61 K N -3.553 116.874 120.400 0.044 0.000 1.911 61 K HA 0.186 4.480 4.320 -0.043 0.000 0.312 61 K C -0.634 175.891 176.600 -0.125 0.000 0.948 61 K CA -1.024 55.232 56.287 -0.052 0.000 0.568 61 K CB 0.925 33.379 32.500 -0.077 0.000 3.466 61 K HN 0.138 8.379 8.250 -0.045 -0.017 1.230 62 D N -2.171 118.136 120.400 -0.155 0.000 3.018 62 D HA -0.284 4.273 4.640 -0.139 0.000 0.224 62 D C -0.771 175.451 176.300 -0.131 0.000 1.185 62 D CA 1.531 55.430 54.000 -0.168 0.000 0.858 62 D CB -0.845 39.799 40.800 -0.260 0.000 1.112 62 D HN 0.427 8.709 8.370 -0.148 0.000 0.415 63 T N -7.098 107.372 114.554 -0.140 0.000 8.413 63 T HA -0.501 3.737 4.350 -0.186 0.000 0.334 63 T C -0.279 174.376 174.700 -0.075 0.000 1.928 63 T CA 2.117 64.138 62.100 -0.132 0.000 2.815 63 T CB -0.746 68.061 68.868 -0.101 0.000 2.611 63 T HN 0.239 8.308 8.240 -0.158 0.075 1.239 64 R N 1.438 121.927 120.500 -0.019 0.000 2.891 64 R HA -0.014 4.369 4.340 0.071 0.000 0.248 64 R C -0.832 175.594 176.300 0.211 0.000 1.439 64 R CA 0.137 56.301 56.100 0.107 0.000 1.288 64 R CB -1.708 28.686 30.300 0.157 0.000 1.212 64 R HN -0.613 7.554 8.270 -0.059 0.067 0.605 65 c N -0.053 118.628 118.600 0.134 0.000 5.829 65 c HA -0.286 4.367 4.570 0.137 0.000 0.205 65 c C -0.390 173.783 174.090 0.139 0.000 1.089 65 c CA 0.437 56.872 56.329 0.177 0.000 1.078 65 c CB -1.977 40.709 42.510 0.295 0.000 2.133 65 c HN 0.858 9.082 8.230 0.070 0.048 0.664 66 L N 0.757 121.965 121.223 -0.024 0.000 2.129 66 L HA -0.349 3.931 4.340 -0.101 0.000 0.212 66 L C 1.515 178.400 176.870 0.026 0.000 1.087 66 L CA 2.939 57.719 54.840 -0.101 0.000 0.757 66 L CB 0.227 42.111 42.059 -0.293 0.000 0.896 66 L HN -0.162 7.844 8.230 -0.053 0.193 0.434 67 G N -4.966 103.845 108.800 0.017 0.000 2.217 67 G HA2 -0.422 3.568 3.960 0.051 0.000 0.246 67 G HA3 -0.422 3.594 3.960 0.093 0.000 0.246 67 G C 0.195 175.104 174.900 0.016 0.000 0.990 67 G CA 0.211 45.341 45.100 0.049 0.000 0.627 67 G HN -0.166 8.108 8.290 -0.004 0.014 0.522 68 A N -1.994 120.802 122.820 -0.041 0.000 2.624 68 A HA -0.292 3.951 4.320 -0.128 0.000 0.235 68 A C 0.336 177.901 177.584 -0.031 0.000 0.588 68 A CA 2.051 54.049 52.037 -0.065 0.000 1.172 68 A CB -1.594 17.381 19.000 -0.041 0.000 1.370 68 A HN 0.188 8.177 8.150 -0.078 0.114 0.695 69 T N 2.793 117.360 114.554 0.023 0.000 4.475 69 T HA -0.053 4.315 4.350 0.030 0.000 0.254 69 T C 0.645 175.402 174.700 0.095 0.000 1.160 69 T CA -0.101 62.028 62.100 0.049 0.000 1.091 69 T CB -1.399 67.504 68.868 0.059 0.000 1.377 69 T HN -0.320 7.842 8.240 0.033 0.098 1.057 70 A N 4.195 127.068 122.820 0.088 0.000 2.065 70 A HA -0.603 3.871 4.320 0.258 0.000 0.243 70 A C 1.721 179.445 177.584 0.233 0.000 2.106 70 A CA 2.890 55.036 52.037 0.182 0.000 0.751 70 A CB -0.918 18.154 19.000 0.120 0.000 0.825 70 A HN 0.351 8.452 8.150 0.024 0.063 0.587 71 Q N -2.627 117.275 119.800 0.170 0.000 2.033 71 Q HA -0.297 4.154 4.340 0.186 0.000 0.196 71 Q C 2.585 178.712 176.000 0.211 0.000 0.970 71 Q CA 2.427 58.334 55.803 0.173 0.000 0.828 71 Q CB -0.352 28.457 28.738 0.118 0.000 0.895 71 Q HN 0.265 8.682 8.270 0.136 -0.065 0.440 72 Q N -0.770 119.143 119.800 0.189 0.000 2.234 72 Q HA -0.294 4.150 4.340 0.172 0.000 0.206 72 Q C 2.043 178.226 176.000 0.306 0.000 0.980 72 Q CA 2.696 58.619 55.803 0.201 0.000 0.869 72 Q CB -0.469 28.363 28.738 0.156 0.000 0.912 72 Q HN 0.030 8.309 8.270 0.156 0.085 0.436 73 F N 0.787 120.810 119.950 0.121 0.000 2.171 73 F HA -0.284 4.325 4.527 0.137 0.000 0.300 73 F C 1.555 177.474 175.800 0.199 0.000 1.090 73 F CA 1.674 59.749 58.000 0.125 0.000 1.293 73 F CB -0.366 38.663 39.000 0.047 0.000 1.013 73 F HN -0.714 7.684 8.300 0.362 0.119 0.486 74 H N -0.651 118.468 119.070 0.081 0.000 2.387 74 H HA -0.245 4.199 4.556 -0.186 0.000 0.299 74 H C 2.565 177.898 175.328 0.009 0.000 1.099 74 H CA 3.550 59.573 56.048 -0.041 0.000 1.315 74 H CB -0.016 29.749 29.762 0.006 0.000 1.380 74 H HN -0.361 8.002 8.280 0.329 0.114 0.513 75 R N -0.297 120.338 120.500 0.225 0.000 2.066 75 R HA -0.285 4.342 4.340 0.095 -0.229 0.232 75 R C 2.341 178.739 176.300 0.164 0.000 1.131 75 R CA 3.540 59.730 56.100 0.152 0.000 0.955 75 R CB -0.202 30.179 30.300 0.135 0.000 0.851 75 R HN -0.532 7.755 8.270 0.255 0.136 0.432 76 H N 0.560 119.723 119.070 0.156 0.000 2.289 76 H HA -0.399 4.259 4.556 0.169 0.000 0.294 76 H C 2.216 177.605 175.328 0.101 0.000 1.095 76 H CA 4.265 60.412 56.048 0.165 0.000 1.256 76 H CB -0.003 29.922 29.762 0.272 0.000 1.359 76 H HN -0.290 8.137 8.280 0.362 0.070 0.487 77 K N -2.404 118.062 120.400 0.110 0.000 2.063 77 K HA -0.504 3.848 4.320 0.053 0.000 0.208 77 K C 2.248 178.856 176.600 0.014 0.000 1.048 77 K CA 3.768 60.062 56.287 0.012 0.000 0.928 77 K CB -0.358 32.068 32.500 -0.123 0.000 0.713 77 K HN -0.066 8.248 8.250 0.106 0.000 0.442 78 Q N -0.160 119.679 119.800 0.065 0.000 2.045 78 Q HA -0.321 4.017 4.340 -0.004 0.000 0.206 78 Q C 2.475 178.570 176.000 0.157 0.000 0.991 78 Q CA 3.248 59.100 55.803 0.081 0.000 0.851 78 Q CB -0.106 28.702 28.738 0.115 0.000 0.911 78 Q HN -0.334 7.927 8.270 0.110 0.075 0.418 79 L N -0.716 120.584 121.223 0.129 0.000 1.955 79 L HA -0.478 4.010 4.340 0.246 0.000 0.213 79 L C 2.217 179.149 176.870 0.104 0.000 1.072 79 L CA 4.108 59.033 54.840 0.141 0.000 0.755 79 L CB -0.107 41.990 42.059 0.063 0.000 0.888 79 L HN 0.210 8.489 8.230 0.083 0.000 0.432 80 I N -1.938 118.637 120.570 0.008 0.000 2.236 80 I HA -0.648 3.611 4.170 0.150 0.000 0.249 80 I C 2.281 178.400 176.117 0.004 0.000 1.102 80 I CA 3.947 65.288 61.300 0.068 0.000 1.365 80 I CB -0.516 37.517 38.000 0.055 0.000 1.051 80 I HN -0.122 8.032 8.210 -0.093 0.000 0.420 81 R N -1.101 119.361 120.500 -0.065 0.000 2.090 81 R HA -0.302 3.943 4.340 -0.159 0.000 0.228 81 R C 2.255 178.380 176.300 -0.292 0.000 1.110 81 R CA 3.547 59.525 56.100 -0.203 0.000 0.973 81 R CB -0.113 30.022 30.300 -0.274 0.000 0.869 81 R HN 0.306 8.340 8.270 -0.037 0.214 0.440 82 F N -0.709 119.178 119.950 -0.105 0.000 2.206 82 F HA -0.188 4.276 4.527 -0.105 0.000 0.298 82 F C 1.913 177.621 175.800 -0.155 0.000 1.090 82 F CA 3.514 61.449 58.000 -0.109 0.000 1.323 82 F CB -0.008 38.950 39.000 -0.071 0.000 1.028 82 F HN -0.348 7.858 8.300 0.010 0.100 0.492 83 L N -1.520 119.720 121.223 0.029 0.000 2.131 83 L HA -0.535 3.809 4.340 0.005 0.000 0.210 83 L C 1.763 178.378 176.870 -0.424 0.000 1.092 83 L CA 3.330 58.130 54.840 -0.066 0.000 0.759 83 L CB -0.680 41.436 42.059 0.095 0.000 0.903 83 L HN 0.694 8.834 8.230 0.053 0.121 0.435 84 K N -0.858 119.059 120.400 -0.804 0.000 2.057 84 K HA -0.401 2.818 4.320 -1.836 0.000 0.207 84 K C 1.983 178.364 176.600 -0.364 0.000 1.049 84 K CA 3.666 59.315 56.287 -1.063 0.000 0.931 84 K CB -0.241 31.802 32.500 -0.762 0.000 0.714 84 K HN -0.069 7.636 8.250 -0.605 0.182 0.440 85 R N -1.284 119.094 120.500 -0.204 0.000 2.080 85 R HA -0.388 3.915 4.340 -0.063 0.000 0.236 85 R C 2.407 178.677 176.300 -0.051 0.000 1.137 85 R CA 3.374 59.430 56.100 -0.073 0.000 0.943 85 R CB -0.301 30.003 30.300 0.006 0.000 0.846 85 R HN -0.654 7.376 8.270 -0.207 0.115 0.431 86 L N -1.156 120.034 121.223 -0.056 0.000 2.043 86 L HA -0.335 3.963 4.340 -0.070 0.000 0.212 86 L C 1.408 178.228 176.870 -0.084 0.000 1.075 86 L CA 3.132 57.933 54.840 -0.065 0.000 0.752 86 L CB -0.355 41.681 42.059 -0.038 0.000 0.891 86 L HN 0.199 8.404 8.230 -0.041 0.000 0.432 87 D N -1.380 118.986 120.400 -0.055 0.000 2.077 87 D HA -0.336 4.266 4.640 -0.064 0.000 0.193 87 D C 2.151 178.527 176.300 0.128 0.000 0.989 87 D CA 3.739 57.765 54.000 0.043 0.000 0.831 87 D CB 0.152 41.111 40.800 0.263 0.000 0.979 87 D HN -0.036 8.042 8.370 -0.122 0.219 0.449 88 R N -2.790 117.848 120.500 0.230 0.000 2.200 88 R HA -0.285 4.427 4.340 0.620 0.000 0.234 88 R C 2.166 178.631 176.300 0.274 0.000 1.127 88 R CA 2.819 59.127 56.100 0.345 0.000 0.989 88 R CB 0.030 30.436 30.300 0.177 0.000 0.869 88 R HN -0.128 8.212 8.270 0.115 0.000 0.459 89 N N -2.784 115.971 118.700 0.092 0.000 2.184 89 N HA 0.051 4.843 4.740 0.087 0.000 0.206 89 N C 1.405 176.880 175.510 -0.059 0.000 1.151 89 N CA 0.226 53.299 53.050 0.038 0.000 0.878 89 N CB 1.501 39.989 38.487 0.002 0.000 1.014 89 N HN -0.220 8.017 8.380 0.034 0.163 0.512 90 L N 1.213 122.326 121.223 -0.183 0.000 2.109 90 L HA -0.304 3.848 4.340 -0.313 0.000 0.207 90 L C 1.017 177.715 176.870 -0.288 0.000 1.086 90 L CA 3.284 57.920 54.840 -0.341 0.000 0.760 90 L CB -0.161 41.596 42.059 -0.504 0.000 0.910 90 L HN 0.042 7.971 8.230 -0.184 0.190 0.437 91 W N -2.044 119.274 121.300 0.030 0.000 2.321 91 W HA -0.302 4.398 4.660 0.067 0.000 0.306 91 W C 2.744 179.289 176.519 0.043 0.000 1.217 91 W CA 3.098 60.472 57.345 0.048 0.000 1.257 91 W CB -0.942 28.546 29.460 0.047 0.000 1.145 91 W HN -0.435 7.415 8.180 -0.549 0.000 0.509 92 G N -3.685 105.232 108.800 0.194 0.000 2.422 92 G HA2 -0.298 3.751 3.960 0.148 0.000 0.218 92 G HA3 -0.298 3.722 3.960 0.099 0.000 0.218 92 G C 0.611 175.563 174.900 0.086 0.000 1.140 92 G CA 1.228 46.404 45.100 0.127 0.000 0.775 92 G HN 0.077 8.405 8.290 0.188 0.075 0.545 93 L N 0.309 121.549 121.223 0.028 0.000 2.240 93 L HA -0.015 4.355 4.340 0.050 0.000 0.211 93 L C 0.493 177.447 176.870 0.140 0.000 1.106 93 L CA 1.295 56.146 54.840 0.017 0.000 0.793 93 L CB -0.303 41.666 42.059 -0.149 0.000 0.927 93 L HN -0.647 7.410 8.230 -0.007 0.169 0.446 94 A N -2.349 120.558 122.820 0.145 0.000 1.835 94 A HA -0.152 4.402 4.320 0.390 0.000 0.213 94 A C 0.674 178.371 177.584 0.188 0.000 1.210 94 A CA 2.086 54.266 52.037 0.237 0.000 0.605 94 A CB 1.113 20.216 19.000 0.171 0.000 0.860 94 A HN 0.199 8.357 8.150 0.066 0.032 0.447 95 G N -3.150 105.760 108.800 0.183 0.000 2.659 95 G HA2 -0.153 3.889 3.960 0.138 0.000 0.202 95 G HA3 -0.153 3.881 3.960 0.123 0.000 0.202 95 G C -0.342 174.661 174.900 0.172 0.000 1.186 95 G CA -0.492 44.699 45.100 0.151 0.000 0.783 95 G HN -0.107 8.312 8.290 0.215 0.000 0.521 96 L N 1.055 122.391 121.223 0.189 0.000 2.468 96 L HA 0.138 4.560 4.340 0.136 0.000 0.254 96 L C -1.708 175.338 176.870 0.293 0.000 1.171 96 L CA -0.280 54.671 54.840 0.185 0.000 0.809 96 L CB 1.472 43.621 42.059 0.150 0.000 1.155 96 L HN -0.292 7.970 8.230 0.188 0.080 0.473 97 N N 0.713 119.529 118.700 0.194 0.000 2.620 97 N HA 0.086 5.021 4.740 0.326 0.000 0.277 97 N C -1.556 173.976 175.510 0.038 0.000 1.726 97 N CA 0.359 53.483 53.050 0.122 0.000 0.840 97 N CB -0.036 38.408 38.487 -0.072 0.000 1.379 97 N HN 0.085 8.543 8.380 0.129 0.000 0.506 98 S N -0.320 115.450 115.700 0.117 0.000 2.357 98 S HA 0.103 4.606 4.470 0.055 0.000 0.209 98 S C -2.346 172.318 174.600 0.106 0.000 0.981 98 S CA 0.600 58.846 58.200 0.077 0.000 1.106 98 S CB 0.532 63.756 63.200 0.041 0.000 1.266 98 S HN -0.210 8.216 8.310 0.193 0.000 0.410 99 c N 5.511 124.192 118.600 0.134 0.000 3.354 99 c HA 0.307 4.927 4.570 0.083 0.000 0.314 99 c C -0.870 173.285 174.090 0.110 0.000 1.019 99 c CA -2.499 53.901 56.329 0.118 0.000 1.293 99 c CB -0.582 42.017 42.510 0.149 0.000 1.747 99 c HN 0.453 8.774 8.230 0.152 0.000 0.580 100 P HA 0.172 4.637 4.420 0.075 0.000 0.224 100 P C -0.508 176.818 177.300 0.043 0.000 1.190 100 P CA 1.240 64.376 63.100 0.060 0.000 0.644 100 P CB 0.551 32.276 31.700 0.042 0.000 0.895 101 V N -5.570 114.360 119.914 0.027 0.000 6.681 101 V HA 0.097 4.224 4.120 0.011 0.000 0.166 101 V C -1.258 174.842 176.094 0.010 0.000 1.185 101 V CA 0.653 62.962 62.300 0.014 0.000 0.788 101 V CB -0.549 31.279 31.823 0.007 0.000 0.984 101 V HN -0.145 8.060 8.190 0.026 0.000 0.678 102 K N -0.515 119.890 120.400 0.007 0.000 2.284 102 K HA -0.133 4.193 4.320 0.009 0.000 0.143 102 K C -1.653 174.949 176.600 0.004 0.000 1.296 102 K CA -0.125 56.167 56.287 0.007 0.000 0.464 102 K CB -1.022 31.483 32.500 0.009 0.000 2.946 102 K HN 0.143 8.394 8.250 0.003 0.000 0.634 103 E N 0.761 120.960 120.200 -0.001 0.000 2.366 103 E HA -0.132 4.218 4.350 -0.000 0.000 0.266 103 E C -0.810 175.793 176.600 0.005 0.000 1.015 103 E CA 0.083 56.482 56.400 -0.002 0.000 0.906 103 E CB 0.124 29.816 29.700 -0.013 0.000 0.979 103 E HN -0.060 8.299 8.360 -0.003 0.000 0.443 104 A N 4.839 127.665 122.820 0.009 0.000 2.616 104 A HA 0.235 4.562 4.320 0.011 0.000 0.294 104 A C -0.831 176.763 177.584 0.016 0.000 1.091 104 A CA -0.167 51.877 52.037 0.012 0.000 0.971 104 A CB 0.261 19.267 19.000 0.010 0.000 1.222 104 A HN 0.272 8.427 8.150 0.008 0.000 0.521 105 N N -0.941 117.770 118.700 0.019 0.000 2.478 105 N HA 0.166 4.921 4.740 0.025 0.000 0.275 105 N C -1.498 174.031 175.510 0.032 0.000 1.221 105 N CA -0.279 52.787 53.050 0.026 0.000 0.979 105 N CB 1.609 40.115 38.487 0.032 0.000 1.202 105 N HN -0.229 8.084 8.380 0.016 0.076 0.564 106 Q N -2.689 117.135 119.800 0.040 0.000 2.421 106 Q HA 0.368 4.735 4.340 0.045 0.000 0.280 106 Q C -1.732 174.304 176.000 0.061 0.000 1.085 106 Q CA -0.808 55.022 55.803 0.046 0.000 0.807 106 Q CB 3.155 31.918 28.738 0.040 0.000 1.405 106 Q HN 0.249 8.543 8.270 0.041 0.000 0.419 107 S N 0.150 115.896 115.700 0.076 0.000 2.903 107 S HA 0.364 4.874 4.470 0.066 0.000 0.314 107 S C -1.796 172.850 174.600 0.076 0.000 1.177 107 S CA -2.167 56.083 58.200 0.084 0.000 0.859 107 S CB 2.362 65.629 63.200 0.111 0.000 1.265 107 S HN 0.681 9.034 8.310 0.071 0.000 0.584 108 T N 0.465 115.063 114.554 0.074 0.000 2.944 108 T HA 0.373 4.943 4.350 0.043 -0.194 0.284 108 T C 0.087 174.817 174.700 0.051 0.000 1.010 108 T CA -1.918 60.212 62.100 0.049 0.000 1.025 108 T CB 2.196 71.087 68.868 0.038 0.000 1.079 108 T HN -0.025 8.260 8.240 0.075 0.000 0.516 109 L N 1.422 122.627 121.223 -0.031 0.000 2.341 109 L HA 0.008 4.336 4.340 -0.019 0.000 0.214 109 L C 1.088 177.948 176.870 -0.016 0.000 1.115 109 L CA 2.145 56.917 54.840 -0.112 0.000 0.820 109 L CB -0.417 41.365 42.059 -0.461 0.000 0.944 109 L HN 0.422 8.422 8.230 -0.032 0.211 0.452 110 E N 0.117 120.311 120.200 -0.009 0.000 2.023 110 E HA -0.406 3.934 4.350 -0.015 0.000 0.196 110 E C 1.951 178.546 176.600 -0.009 0.000 1.003 110 E CA 3.456 59.851 56.400 -0.007 0.000 0.809 110 E CB -0.683 29.015 29.700 -0.003 0.000 0.755 110 E HN -0.005 8.312 8.360 -0.002 0.042 0.449 111 N N -0.856 117.848 118.700 0.006 0.000 2.223 111 N HA -0.253 4.450 4.740 -0.063 0.000 0.185 111 N C 2.018 177.510 175.510 -0.031 0.000 1.016 111 N CA 2.243 55.281 53.050 -0.020 0.000 0.863 111 N CB -0.079 38.413 38.487 0.009 0.000 0.983 111 N HN -0.707 7.682 8.380 0.014 0.000 0.429 112 F N 1.475 121.411 119.950 -0.023 0.000 2.126 112 F HA -0.408 4.228 4.527 0.181 0.000 0.299 112 F C 1.486 177.280 175.800 -0.009 0.000 1.096 112 F CA 3.755 61.777 58.000 0.037 0.000 1.255 112 F CB 0.183 39.162 39.000 -0.034 0.000 0.997 112 F HN -0.161 8.048 8.300 0.180 0.200 0.479 113 L N -2.201 118.980 121.223 -0.070 0.000 2.156 113 L HA -0.473 3.736 4.340 -0.218 0.000 0.208 113 L C 2.142 178.876 176.870 -0.227 0.000 1.095 113 L CA 2.733 57.489 54.840 -0.141 0.000 0.770 113 L CB -0.646 41.391 42.059 -0.036 0.000 0.914 113 L HN -0.012 8.240 8.230 0.057 0.012 0.439 114 E N 0.103 120.184 120.200 -0.200 0.000 2.017 114 E HA -0.376 3.871 4.350 -0.173 0.000 0.193 114 E C 2.230 178.641 176.600 -0.315 0.000 0.997 114 E CA 3.296 59.572 56.400 -0.207 0.000 0.804 114 E CB -0.258 29.349 29.700 -0.155 0.000 0.757 114 E HN -0.325 7.858 8.360 -0.151 0.086 0.448 115 R N -1.353 118.875 120.500 -0.452 0.000 2.193 115 R HA -0.231 3.752 4.340 -0.595 0.000 0.229 115 R C 2.851 178.656 176.300 -0.825 0.000 1.110 115 R CA 1.998 57.633 56.100 -0.775 0.000 0.988 115 R CB -0.561 29.075 30.300 -1.106 0.000 0.871 115 R HN 0.106 8.056 8.270 -0.365 0.101 0.458 116 L N -0.501 120.354 121.223 -0.614 0.000 2.023 116 L HA -0.247 4.031 4.340 -0.104 0.000 0.205 116 L C 0.965 177.742 176.870 -0.155 0.000 1.073 116 L CA 3.171 57.815 54.840 -0.328 0.000 0.745 116 L CB -0.168 41.602 42.059 -0.481 0.000 0.900 116 L HN -0.015 7.617 8.230 -0.649 0.209 0.435 117 K N -1.056 119.221 120.400 -0.205 0.000 2.020 117 K HA -0.438 3.804 4.320 -0.131 0.000 0.212 117 K C 2.249 178.785 176.600 -0.107 0.000 1.050 117 K CA 3.268 59.467 56.287 -0.146 0.000 0.929 117 K CB -0.314 32.095 32.500 -0.153 0.000 0.714 117 K HN 0.123 8.021 8.250 -0.274 0.188 0.443 118 T N 0.842 115.309 114.554 -0.145 0.000 2.592 118 T HA -0.339 3.957 4.350 -0.089 0.000 0.267 118 T C 1.875 176.541 174.700 -0.058 0.000 1.060 118 T CA 4.557 66.585 62.100 -0.120 0.000 1.167 118 T CB -0.638 68.129 68.868 -0.169 0.000 0.863 118 T HN 0.174 8.299 8.240 -0.192 0.000 0.431 119 I N 0.222 120.763 120.570 -0.049 0.000 2.335 119 I HA -0.391 3.857 4.170 -0.035 -0.098 0.251 119 I C 2.203 178.447 176.117 0.213 0.000 1.129 119 I CA 3.887 65.203 61.300 0.026 0.000 1.402 119 I CB -0.235 37.734 38.000 -0.051 0.000 1.069 119 I HN -0.807 7.323 8.210 -0.134 0.000 0.424 120 M N -1.484 118.279 119.600 0.272 0.000 2.200 120 M HA -0.349 4.393 4.480 0.438 0.000 0.265 120 M C 1.805 178.182 176.300 0.128 0.000 1.066 120 M CA 3.208 58.651 55.300 0.237 0.000 1.127 120 M CB -0.600 32.006 32.600 0.009 0.000 1.379 120 M HN -0.487 7.772 8.290 0.155 0.124 0.420 121 R N -0.014 120.514 120.500 0.047 0.000 2.082 121 R HA -0.473 3.895 4.340 0.046 0.000 0.234 121 R C 1.956 178.323 176.300 0.112 0.000 1.136 121 R CA 3.952 60.082 56.100 0.051 0.000 0.935 121 R CB -0.183 30.112 30.300 -0.009 0.000 0.842 121 R HN 0.264 8.447 8.270 0.019 0.098 0.430 122 E N -1.202 119.035 120.200 0.062 0.000 2.063 122 E HA -0.506 3.865 4.350 0.035 0.000 0.221 122 E C 2.158 178.809 176.600 0.086 0.000 1.052 122 E CA 3.103 59.531 56.400 0.048 0.000 0.891 122 E CB -0.446 29.256 29.700 0.003 0.000 0.792 122 E HN 0.203 8.479 8.360 0.030 0.102 0.482 123 K N -2.358 118.109 120.400 0.113 0.000 2.360 123 K HA -0.339 4.031 4.320 0.082 0.000 0.201 123 K C 2.102 178.811 176.600 0.181 0.000 1.046 123 K CA 2.479 58.846 56.287 0.133 0.000 0.945 123 K CB 0.193 32.799 32.500 0.178 0.000 0.750 123 K HN -0.205 8.109 8.250 0.107 0.000 0.464 124 Y N -2.538 117.793 120.300 0.052 0.000 2.436 124 Y HA 0.006 4.583 4.550 0.044 0.000 0.288 124 Y C 0.232 176.145 175.900 0.021 0.000 1.112 124 Y CA 1.944 60.066 58.100 0.037 0.000 1.220 124 Y CB 0.594 39.069 38.460 0.026 0.000 1.073 124 Y HN -0.424 7.837 8.280 0.279 0.187 0.552 125 S N -0.438 115.326 115.700 0.106 0.000 2.329 125 S HA -0.205 4.212 4.470 -0.088 0.000 0.215 125 S C 1.643 176.217 174.600 -0.043 0.000 1.031 125 S CA 2.505 60.703 58.200 -0.002 0.000 0.985 125 S CB 0.412 63.650 63.200 0.063 0.000 0.917 125 S HN -0.421 8.012 8.310 0.206 0.000 0.441 126 K N 1.630 122.031 120.400 0.002 0.000 2.630 126 K HA -0.082 4.224 4.320 -0.022 0.000 0.204 126 K C 0.379 176.978 176.600 -0.002 0.000 1.024 126 K CA 0.769 57.053 56.287 -0.006 0.000 1.157 126 K CB -0.267 32.238 32.500 0.008 0.000 0.899 126 K HN -0.452 7.818 8.250 0.034 0.000 0.501 127 c N -3.522 115.065 118.600 -0.021 0.000 2.385 127 c HA -0.139 4.452 4.570 0.035 0.000 0.275 127 c C 1.178 175.263 174.090 -0.008 0.000 1.207 127 c CA 1.337 57.658 56.329 -0.012 0.000 1.760 127 c CB -1.615 40.842 42.510 -0.087 0.000 2.051 127 c HN 0.165 8.128 8.230 -0.048 0.238 0.467 128 S N -2.418 113.254 115.700 -0.047 0.000 2.650 128 S HA -0.214 4.382 4.470 -0.048 -0.155 0.251 128 S C 0.216 174.766 174.600 -0.082 0.000 1.325 128 S CA 0.700 58.865 58.200 -0.058 0.000 0.967 128 S CB 0.954 64.114 63.200 -0.066 0.000 1.000 128 S HN -0.396 7.852 8.310 -0.063 0.024 0.584 129 S N 0.000 115.623 115.700 -0.128 0.000 2.498 129 S HA 0.000 4.350 4.470 -0.199 0.000 0.327 129 S CA 0.000 58.104 58.200 -0.159 0.000 1.107 129 S CB 0.000 63.089 63.200 -0.185 0.000 0.593 129 S HN 0.000 8.247 8.310 -0.105 0.000 0.517