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 3cwy_1_A DATA FIRST_RESID 47 DATA SEQUENCE EVNPDIIKDE VFDFVIVNRV LKKIKDLKHY DPXIEKIFDE KGKEXGLNVE DATA SEQUENCE IQINPEVKDF FTFKSISTTN KQRcFLSLRG ETREILcDNK LYNXLLAVFN DATA SEQUENCE SYDPNDLLKH ISTVESLKKI FYTITCEAVY 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 47 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 47 E C 0.000 176.674 176.600 0.123 0.000 1.382 47 E CA 0.000 56.477 56.400 0.129 0.000 0.976 47 E CB 0.000 29.825 29.700 0.208 0.000 0.812 48 V N 5.120 125.154 119.914 0.201 0.000 2.557 48 V HA 0.057 4.174 4.120 -0.006 0.000 0.301 48 V C 0.089 176.244 176.094 0.103 0.000 1.026 48 V CA 0.223 62.621 62.300 0.162 0.000 1.137 48 V CB -0.561 31.406 31.823 0.240 0.000 0.917 48 V HN 0.414 8.604 8.190 -0.000 0.000 0.484 49 N N 5.551 124.291 118.700 0.065 0.000 2.621 49 N HA 0.401 5.137 4.740 -0.006 0.000 0.237 49 N C -2.194 173.340 175.510 0.039 0.000 0.997 49 N CA -1.792 51.280 53.050 0.037 0.000 0.918 49 N CB 0.904 39.402 38.487 0.019 0.000 1.122 49 N HN 0.296 8.676 8.380 -0.000 0.000 0.510 50 P HA -0.028 4.392 4.420 -0.000 0.000 0.292 50 P C 0.307 177.628 177.300 0.034 0.000 1.482 50 P CA 0.691 63.824 63.100 0.055 0.000 1.028 50 P CB 0.461 32.211 31.700 0.084 0.000 1.412 51 D N -3.532 116.890 120.400 0.036 0.000 1.756 51 D HA 0.027 4.663 4.640 -0.006 0.000 0.648 51 D C 0.013 176.323 176.300 0.016 0.000 0.769 51 D CA 0.252 54.262 54.000 0.017 0.000 1.133 51 D CB 0.012 40.822 40.800 0.017 0.000 1.444 51 D HN 0.275 8.645 8.370 -0.000 0.000 0.482 52 I N 1.486 122.082 120.570 0.042 0.000 2.498 52 I HA 0.339 4.505 4.170 -0.006 0.000 0.290 52 I C 0.531 176.705 176.117 0.096 0.000 1.032 52 I CA -0.964 60.365 61.300 0.047 0.000 1.073 52 I CB 2.474 40.498 38.000 0.041 0.000 1.251 52 I HN -0.227 7.983 8.210 -0.000 0.000 0.426 53 I N 3.973 124.585 120.570 0.070 0.000 3.854 53 I HA -0.038 4.129 4.170 -0.006 0.000 0.312 53 I C 1.934 178.135 176.117 0.139 0.000 1.273 53 I CA 0.660 62.031 61.300 0.119 0.000 1.298 53 I CB -0.589 37.391 38.000 -0.033 0.000 1.071 53 I HN 0.651 8.861 8.210 -0.000 0.000 0.428 54 K N 1.189 121.636 120.400 0.078 0.000 2.795 54 K HA -0.042 4.274 4.320 -0.006 0.000 0.223 54 K C -0.326 176.317 176.600 0.070 0.000 0.965 54 K CA 0.686 57.010 56.287 0.062 0.000 1.092 54 K CB -0.070 32.454 32.500 0.039 0.000 0.900 54 K HN 0.254 8.504 8.250 -0.000 0.000 0.483 55 D N 0.586 121.052 120.400 0.110 0.000 3.576 55 D HA -0.003 4.634 4.640 -0.006 0.000 0.159 55 D C -0.775 175.555 176.300 0.050 0.000 1.244 55 D CA -0.576 53.470 54.000 0.076 0.000 1.449 55 D CB 0.136 40.983 40.800 0.077 0.000 1.315 55 D HN 0.356 8.726 8.370 -0.000 0.000 0.294 56 E N 1.141 121.334 120.200 -0.011 0.000 2.458 56 E HA 0.215 4.561 4.350 -0.006 0.000 0.264 56 E C -0.337 176.096 176.600 -0.279 0.000 1.097 56 E CA -0.307 55.975 56.400 -0.196 0.000 0.973 56 E CB 0.540 30.026 29.700 -0.357 0.000 0.963 56 E HN -0.063 8.297 8.360 -0.000 0.000 0.451 57 V N 1.437 121.156 119.914 -0.325 0.000 3.036 57 V HA 0.345 4.461 4.120 -0.006 0.000 0.308 57 V C -0.358 175.423 176.094 -0.522 0.000 1.070 57 V CA -0.221 61.953 62.300 -0.211 0.000 1.056 57 V CB 0.197 31.951 31.823 -0.115 0.000 1.084 57 V HN 0.541 8.731 8.190 -0.000 0.000 0.471 58 F N 0.100 120.007 119.950 -0.072 0.000 2.596 58 F HA 0.324 4.847 4.527 -0.007 0.000 0.311 58 F C -0.081 175.581 175.800 -0.231 0.000 1.116 58 F CA -0.769 57.149 58.000 -0.136 0.000 0.957 58 F CB 1.659 40.672 39.000 0.022 0.000 1.250 58 F HN 0.384 8.684 8.300 -0.000 0.000 0.444 59 D N 2.516 122.721 120.400 -0.324 0.000 3.134 59 D HA 0.244 4.880 4.640 -0.006 0.000 0.248 59 D C -1.256 174.785 176.300 -0.432 0.000 1.273 59 D CA 0.362 54.159 54.000 -0.338 0.000 0.904 59 D CB -0.394 40.209 40.800 -0.328 0.000 1.089 59 D HN 0.124 8.494 8.370 -0.000 0.000 0.478 60 F N -0.824 119.178 119.950 0.086 0.000 2.556 60 F HA 0.215 4.739 4.527 -0.004 0.000 0.314 60 F C 1.171 176.972 175.800 0.002 0.000 1.106 60 F CA -1.183 56.842 58.000 0.041 0.000 0.911 60 F CB 1.593 40.608 39.000 0.025 0.000 1.190 60 F HN -0.263 8.037 8.300 -0.000 0.000 0.448 61 V N 2.688 122.720 119.914 0.198 0.000 2.379 61 V HA -0.212 3.904 4.120 -0.006 0.000 0.245 61 V C 2.182 178.231 176.094 -0.075 0.000 1.044 61 V CA 1.288 63.616 62.300 0.046 0.000 1.036 61 V CB -0.473 31.386 31.823 0.059 0.000 0.664 61 V HN 0.779 8.969 8.190 -0.000 0.000 0.453 62 I N 0.358 120.918 120.570 -0.017 0.000 2.185 62 I HA -0.224 3.942 4.170 -0.006 0.000 0.246 62 I C 2.208 178.265 176.117 -0.100 0.000 1.088 62 I CA 1.661 62.924 61.300 -0.062 0.000 1.347 62 I CB -0.234 37.789 38.000 0.039 0.000 1.041 62 I HN 0.091 8.301 8.210 -0.000 0.000 0.415 63 V N 0.521 120.405 119.914 -0.050 0.000 2.453 63 V HA -0.239 3.877 4.120 -0.006 0.000 0.247 63 V C 1.999 178.056 176.094 -0.061 0.000 1.048 63 V CA 2.351 64.597 62.300 -0.091 0.000 1.049 63 V CB -1.005 30.733 31.823 -0.142 0.000 0.672 63 V HN 0.500 8.690 8.190 -0.000 0.000 0.457 64 N N -0.346 118.333 118.700 -0.035 0.000 2.333 64 N HA -0.091 4.645 4.740 -0.006 0.000 0.178 64 N C 1.999 177.449 175.510 -0.099 0.000 1.018 64 N CA 0.578 53.606 53.050 -0.036 0.000 0.882 64 N CB -0.031 38.453 38.487 -0.005 0.000 0.984 64 N HN 0.209 8.589 8.380 -0.000 0.000 0.434 65 R N 0.018 120.396 120.500 -0.204 0.000 2.140 65 R HA 0.182 4.518 4.340 -0.006 0.000 0.213 65 R C 1.322 177.439 176.300 -0.304 0.000 1.059 65 R CA 0.638 56.547 56.100 -0.319 0.000 1.000 65 R CB 0.288 30.191 30.300 -0.662 0.000 0.910 65 R HN 0.033 8.303 8.270 -0.000 0.000 0.455 66 V N -1.244 118.502 119.914 -0.280 0.000 3.134 66 V HA 0.043 4.160 4.120 -0.006 0.000 0.222 66 V C 1.537 177.566 176.094 -0.109 0.000 1.247 66 V CA 0.174 62.377 62.300 -0.161 0.000 1.281 66 V CB -0.416 31.326 31.823 -0.135 0.000 1.169 66 V HN 0.017 8.207 8.190 -0.000 0.000 0.512 67 L N 0.652 121.802 121.223 -0.122 0.000 2.043 67 L HA -0.190 4.147 4.340 -0.006 0.000 0.212 67 L C 2.287 179.098 176.870 -0.098 0.000 1.075 67 L CA 2.105 56.866 54.840 -0.131 0.000 0.752 67 L CB -0.655 41.318 42.059 -0.144 0.000 0.891 67 L HN 0.245 8.475 8.230 -0.000 0.000 0.432 68 K N -0.748 119.608 120.400 -0.074 0.000 2.366 68 K HA -0.040 4.276 4.320 -0.006 0.000 0.198 68 K C 1.310 177.894 176.600 -0.026 0.000 1.044 68 K CA 0.602 56.867 56.287 -0.037 0.000 0.973 68 K CB 0.146 32.638 32.500 -0.013 0.000 0.767 68 K HN 0.263 8.513 8.250 -0.000 0.000 0.475 69 K N 0.408 120.787 120.400 -0.035 0.000 2.387 69 K HA 0.181 4.498 4.320 -0.006 0.000 0.198 69 K C -0.134 176.466 176.600 0.000 0.000 1.022 69 K CA 0.003 56.282 56.287 -0.013 0.000 1.128 69 K CB 0.533 33.025 32.500 -0.013 0.000 0.853 69 K HN 0.055 8.305 8.250 -0.000 0.000 0.523 70 I N 2.086 122.644 120.570 -0.020 0.000 2.322 70 I HA 0.008 4.174 4.170 -0.006 0.000 0.292 70 I C 1.108 177.242 176.117 0.028 0.000 1.060 70 I CA -0.126 61.171 61.300 -0.006 0.000 1.309 70 I CB 0.961 38.896 38.000 -0.108 0.000 1.415 70 I HN 0.026 8.236 8.210 -0.000 0.000 0.492 71 K N 2.931 123.367 120.400 0.058 0.000 2.034 71 K HA -0.209 4.107 4.320 -0.006 0.000 0.214 71 K C 0.601 177.239 176.600 0.062 0.000 1.051 71 K CA 1.509 57.830 56.287 0.056 0.000 0.931 71 K CB 0.005 32.542 32.500 0.061 0.000 0.715 71 K HN 0.492 8.742 8.250 -0.000 0.000 0.446 72 D N 0.068 120.529 120.400 0.101 0.000 2.634 72 D HA 0.049 4.685 4.640 -0.006 0.000 0.318 72 D C 0.455 176.842 176.300 0.144 0.000 1.226 72 D CA -0.244 53.816 54.000 0.100 0.000 0.899 72 D CB 0.461 41.310 40.800 0.082 0.000 1.025 72 D HN -0.104 8.266 8.370 -0.000 0.000 0.501 73 L N 1.912 123.186 121.223 0.085 0.000 2.197 73 L HA -0.147 4.190 4.340 -0.006 0.000 0.215 73 L C 1.933 178.849 176.870 0.077 0.000 1.095 73 L CA 1.766 56.641 54.840 0.058 0.000 0.764 73 L CB -0.177 41.875 42.059 -0.013 0.000 0.897 73 L HN 0.166 8.396 8.230 -0.000 0.000 0.436 74 K N -1.921 118.507 120.400 0.047 0.000 2.296 74 K HA -0.216 4.100 4.320 -0.006 0.000 0.200 74 K C 2.099 178.673 176.600 -0.044 0.000 1.048 74 K CA 0.964 57.253 56.287 0.004 0.000 0.966 74 K CB -0.145 32.349 32.500 -0.009 0.000 0.754 74 K HN 0.542 8.792 8.250 -0.000 0.000 0.466 75 H N -1.034 117.917 119.070 -0.198 0.000 2.460 75 H HA -0.172 4.380 4.556 -0.006 0.000 0.297 75 H C 0.398 175.356 175.328 -0.617 0.000 1.103 75 H CA 1.989 57.730 56.048 -0.512 0.000 1.292 75 H CB 0.121 29.398 29.762 -0.808 0.000 1.376 75 H HN 0.273 8.553 8.280 -0.000 0.000 0.531 76 Y N 0.104 120.386 120.300 -0.031 0.000 2.555 76 Y HA 0.156 4.702 4.550 -0.008 0.000 0.259 76 Y C -0.043 175.817 175.900 -0.067 0.000 1.179 76 Y CA -0.215 57.859 58.100 -0.043 0.000 1.230 76 Y CB 0.382 38.794 38.460 -0.081 0.000 1.146 76 Y HN 0.128 8.408 8.280 -0.000 0.000 0.526 77 D N 0.098 120.498 120.400 -0.001 0.000 2.697 77 D HA -0.165 4.471 4.640 -0.006 0.000 0.238 77 D C -2.347 173.958 176.300 0.008 0.000 1.152 77 D CA 0.317 54.311 54.000 -0.009 0.000 0.666 77 D CB -1.001 39.790 40.800 -0.014 0.000 1.037 77 D HN 0.259 8.629 8.370 -0.000 0.000 0.423 81 E N 5.062 125.234 120.200 -0.047 0.000 2.242 81 E HA 0.464 4.811 4.350 -0.006 0.000 0.275 81 E C -0.690 175.879 176.600 -0.052 0.000 1.002 81 E CA -0.900 55.484 56.400 -0.027 0.000 0.841 81 E CB 2.569 32.261 29.700 -0.014 0.000 1.109 81 E HN 0.292 8.652 8.360 -0.000 0.000 0.394 82 K N 2.252 122.624 120.400 -0.047 0.000 2.138 82 K HA 0.436 4.753 4.320 -0.006 0.000 0.263 82 K C -0.925 175.589 176.600 -0.144 0.000 0.965 82 K CA -0.553 55.647 56.287 -0.146 0.000 0.868 82 K CB 0.868 33.215 32.500 -0.255 0.000 1.083 82 K HN 0.417 8.667 8.250 -0.000 0.000 0.443 83 I N 5.776 126.244 120.570 -0.170 0.000 2.377 83 I HA 0.469 4.635 4.170 -0.006 0.000 0.293 83 I C -0.751 175.465 176.117 0.165 0.000 0.987 83 I CA -0.625 60.689 61.300 0.023 0.000 1.185 83 I CB 0.866 38.873 38.000 0.013 0.000 1.341 83 I HN 0.613 8.823 8.210 -0.000 0.000 0.455 84 F N 4.044 124.020 119.950 0.043 0.000 2.817 84 F HA 0.202 4.724 4.527 -0.009 0.000 0.331 84 F C -1.235 174.583 175.800 0.030 0.000 1.084 84 F CA -2.143 55.883 58.000 0.042 0.000 0.848 84 F CB -0.437 38.596 39.000 0.055 0.000 2.518 84 F HN 0.575 8.875 8.300 -0.000 0.000 0.401 85 D N 1.184 121.541 120.400 -0.071 0.000 4.161 85 D HA -0.079 4.558 4.640 -0.006 0.000 0.246 85 D C 0.021 176.306 176.300 -0.026 0.000 1.064 85 D CA 1.994 55.891 54.000 -0.171 0.000 1.187 85 D CB -0.732 39.858 40.800 -0.350 0.000 0.871 85 D HN 1.028 9.398 8.370 -0.000 0.000 0.413 86 E N 1.093 121.290 120.200 -0.004 0.000 2.634 86 E HA 0.083 4.429 4.350 -0.006 0.000 0.129 86 E C 0.667 177.273 176.600 0.011 0.000 0.836 86 E CA 0.249 56.658 56.400 0.015 0.000 1.403 86 E CB 0.116 29.842 29.700 0.043 0.000 0.980 86 E HN 0.263 8.623 8.360 -0.000 0.000 0.456 87 K N -2.299 118.101 120.400 -0.001 0.000 3.573 87 K HA -0.097 4.220 4.320 -0.006 0.000 0.265 87 K C 0.399 177.007 176.600 0.014 0.000 0.951 87 K CA 1.301 57.590 56.287 0.004 0.000 1.139 87 K CB -1.610 30.896 32.500 0.012 0.000 1.272 87 K HN 0.299 8.549 8.250 -0.000 0.000 0.556 88 G N 0.333 109.151 108.800 0.031 0.000 2.531 88 G HA2 0.570 4.526 3.960 -0.006 0.000 0.281 88 G HA3 0.570 4.526 3.960 -0.006 0.000 0.281 88 G C -1.042 173.891 174.900 0.054 0.000 1.382 88 G CA 0.230 45.362 45.100 0.054 0.000 1.045 88 G HN 0.115 8.405 8.290 -0.000 0.000 0.533 89 K N 0.312 120.778 120.400 0.111 0.000 2.745 89 K HA 0.210 4.526 4.320 -0.006 0.000 0.293 89 K C -0.373 176.405 176.600 0.295 0.000 1.271 89 K CA -0.160 56.200 56.287 0.121 0.000 1.060 89 K CB -0.021 32.497 32.500 0.030 0.000 1.394 89 K HN 1.066 9.316 8.250 -0.000 0.000 0.537 93 L N 0.467 121.380 121.223 -0.518 0.000 2.408 93 L HA 0.787 5.123 4.340 -0.006 0.000 0.268 93 L C -0.934 175.736 176.870 -0.333 0.000 0.986 93 L CA -0.983 53.589 54.840 -0.446 0.000 0.820 93 L CB 2.197 43.853 42.059 -0.672 0.000 1.303 93 L HN 0.701 8.931 8.230 -0.000 0.000 0.411 94 N N 3.878 122.455 118.700 -0.205 0.000 2.524 94 N HA 0.585 5.321 4.740 -0.006 0.000 0.261 94 N C -1.867 173.563 175.510 -0.132 0.000 0.998 94 N CA -0.387 52.573 53.050 -0.150 0.000 0.915 94 N CB 1.340 39.766 38.487 -0.101 0.000 1.187 94 N HN 0.297 8.677 8.380 -0.000 0.000 0.507 95 V N 2.272 122.104 119.914 -0.137 0.000 2.513 95 V HA 0.500 4.616 4.120 -0.006 0.000 0.299 95 V C -0.066 175.969 176.094 -0.098 0.000 1.035 95 V CA -0.762 61.473 62.300 -0.108 0.000 0.889 95 V CB 1.552 33.321 31.823 -0.090 0.000 0.988 95 V HN 0.656 8.846 8.190 -0.000 0.000 0.440 96 E N 3.894 124.061 120.200 -0.056 0.000 2.241 96 E HA 0.486 4.832 4.350 -0.006 0.000 0.263 96 E C -1.734 174.884 176.600 0.031 0.000 0.882 96 E CA -0.595 55.787 56.400 -0.030 0.000 0.769 96 E CB 1.717 31.397 29.700 -0.033 0.000 1.185 96 E HN 0.456 8.816 8.360 -0.000 0.000 0.415 97 I N 3.202 123.841 120.570 0.114 0.000 2.441 97 I HA 0.220 4.386 4.170 -0.006 0.000 0.295 97 I C 0.014 176.240 176.117 0.181 0.000 0.994 97 I CA -0.862 60.512 61.300 0.124 0.000 1.144 97 I CB 1.681 39.735 38.000 0.089 0.000 1.314 97 I HN 0.457 8.667 8.210 -0.000 0.000 0.445 98 Q N 5.721 125.633 119.800 0.187 0.000 2.314 98 Q HA 0.354 4.690 4.340 -0.006 0.000 0.257 98 Q C 0.910 177.113 176.000 0.337 0.000 0.975 98 Q CA -0.182 55.745 55.803 0.206 0.000 0.933 98 Q CB 2.088 30.914 28.738 0.146 0.000 1.195 98 Q HN 0.575 8.845 8.270 -0.000 0.000 0.426 99 I N 0.999 121.701 120.570 0.220 0.000 2.617 99 I HA -0.126 4.040 4.170 -0.006 0.000 0.256 99 I C 0.912 177.226 176.117 0.329 0.000 1.167 99 I CA 0.585 62.006 61.300 0.203 0.000 1.469 99 I CB 0.176 37.910 38.000 -0.443 0.000 1.098 99 I HN 0.357 8.567 8.210 -0.000 0.000 0.436 100 N N 1.657 120.550 118.700 0.321 0.000 2.898 100 N HA 0.182 4.918 4.740 -0.006 0.000 0.245 100 N C -1.998 173.613 175.510 0.168 0.000 1.185 100 N CA -2.184 51.043 53.050 0.295 0.000 0.879 100 N CB 0.926 39.648 38.487 0.392 0.000 1.157 100 N HN -0.068 8.312 8.380 -0.000 0.000 0.503 101 P HA -0.018 4.402 4.420 -0.000 0.000 0.239 101 P C 0.528 177.787 177.300 -0.068 0.000 1.184 101 P CA 0.743 63.814 63.100 -0.050 0.000 0.760 101 P CB 0.602 32.153 31.700 -0.247 0.000 0.884 102 E N -0.288 119.890 120.200 -0.037 0.000 2.216 102 E HA 0.031 4.378 4.350 -0.006 0.000 0.192 102 E C 0.411 176.998 176.600 -0.022 0.000 0.988 102 E CA 0.758 57.133 56.400 -0.043 0.000 0.834 102 E CB 0.267 29.947 29.700 -0.032 0.000 0.772 102 E HN 0.158 8.518 8.360 -0.000 0.000 0.479 103 V N 2.546 122.469 119.914 0.016 0.000 2.327 103 V HA 0.143 4.259 4.120 -0.006 0.000 0.272 103 V C -0.008 176.155 176.094 0.116 0.000 1.019 103 V CA -0.912 61.410 62.300 0.036 0.000 0.814 103 V CB 1.349 33.156 31.823 -0.026 0.000 1.040 103 V HN -0.010 8.180 8.190 -0.000 0.000 0.440 104 K N 3.190 123.636 120.400 0.076 0.000 2.511 104 K HA -0.021 4.295 4.320 -0.006 0.000 0.280 104 K C 0.477 177.152 176.600 0.125 0.000 1.008 104 K CA 0.812 57.149 56.287 0.084 0.000 1.050 104 K CB 0.159 32.687 32.500 0.046 0.000 0.889 104 K HN 0.738 8.988 8.250 -0.000 0.000 0.484 105 D N 2.154 122.633 120.400 0.133 0.000 3.079 105 D HA -0.253 4.383 4.640 -0.006 0.000 0.214 105 D C 0.291 176.689 176.300 0.163 0.000 1.145 105 D CA 1.206 55.279 54.000 0.122 0.000 0.958 105 D CB -1.474 39.371 40.800 0.074 0.000 1.117 105 D HN 0.606 8.976 8.370 -0.000 0.000 0.416 106 F N 0.093 120.095 119.950 0.086 0.000 2.234 106 F HA 0.146 4.669 4.527 -0.007 0.000 0.296 106 F C 0.400 176.284 175.800 0.139 0.000 1.089 106 F CA 0.776 58.824 58.000 0.080 0.000 1.343 106 F CB 0.329 39.372 39.000 0.073 0.000 1.040 106 F HN -0.028 8.272 8.300 -0.000 0.000 0.498 107 F N 1.835 121.807 119.950 0.036 0.000 3.034 107 F HA 0.333 4.855 4.527 -0.009 0.000 0.371 107 F C -0.527 175.307 175.800 0.056 0.000 1.233 107 F CA -1.289 56.670 58.000 -0.069 0.000 1.134 107 F CB 0.249 39.283 39.000 0.056 0.000 1.495 107 F HN -0.026 8.274 8.300 -0.000 0.000 0.563 108 T N 1.721 116.396 114.554 0.202 0.000 2.924 108 T HA 0.745 5.091 4.350 -0.006 0.000 0.291 108 T C -1.358 173.431 174.700 0.148 0.000 1.045 108 T CA -0.688 61.481 62.100 0.115 0.000 1.015 108 T CB 2.371 71.300 68.868 0.102 0.000 1.103 108 T HN 0.337 8.577 8.240 -0.000 0.000 0.496 109 F N 1.375 121.336 119.950 0.019 0.000 2.477 109 F HA 0.667 5.192 4.527 -0.002 0.000 0.335 109 F C -0.593 175.260 175.800 0.088 0.000 1.130 109 F CA -0.872 57.166 58.000 0.064 0.000 0.948 109 F CB 1.492 40.541 39.000 0.082 0.000 1.154 109 F HN 0.625 8.925 8.300 -0.000 0.000 0.439 110 K N 3.732 123.675 120.400 -0.761 0.000 2.259 110 K HA 0.606 4.922 4.320 -0.006 0.000 0.249 110 K C -1.221 174.914 176.600 -0.774 0.000 0.942 110 K CA -1.145 54.806 56.287 -0.561 0.000 0.816 110 K CB 2.134 34.514 32.500 -0.200 0.000 1.155 110 K HN 0.524 8.774 8.250 -0.000 0.000 0.428 111 S N 2.898 118.341 115.700 -0.429 0.000 2.672 111 S HA 0.501 4.967 4.470 -0.006 0.000 0.291 111 S C -0.966 173.568 174.600 -0.109 0.000 1.145 111 S CA -0.772 57.290 58.200 -0.229 0.000 1.013 111 S CB 0.434 63.575 63.200 -0.098 0.000 1.017 111 S HN 0.511 8.821 8.310 -0.000 0.000 0.487 112 I N 3.907 124.459 120.570 -0.029 0.000 2.330 112 I HA 0.383 4.549 4.170 -0.006 0.000 0.289 112 I C 0.028 176.086 176.117 -0.099 0.000 1.001 112 I CA -0.371 60.895 61.300 -0.056 0.000 1.193 112 I CB 1.831 39.845 38.000 0.023 0.000 1.345 112 I HN 0.443 8.653 8.210 -0.000 0.000 0.461 113 S N 3.911 119.472 115.700 -0.233 0.000 2.472 113 S HA 0.741 5.207 4.470 -0.006 0.000 0.303 113 S C 0.010 174.463 174.600 -0.245 0.000 1.099 113 S CA -0.633 57.389 58.200 -0.297 0.000 1.077 113 S CB 1.856 64.688 63.200 -0.613 0.000 1.031 113 S HN 0.775 9.085 8.310 -0.000 0.000 0.487 114 T N -1.257 113.281 114.554 -0.027 0.000 2.865 114 T HA 0.468 4.814 4.350 -0.006 0.000 0.294 114 T C 1.226 176.046 174.700 0.200 0.000 1.119 114 T CA -0.497 61.651 62.100 0.081 0.000 1.007 114 T CB 0.502 69.403 68.868 0.055 0.000 1.225 114 T HN 0.397 8.637 8.240 -0.000 0.000 0.515 115 T N 2.342 117.010 114.554 0.189 0.000 2.453 115 T HA -0.352 3.994 4.350 -0.006 0.000 0.218 115 T C 1.322 176.103 174.700 0.134 0.000 1.437 115 T CA 2.794 64.984 62.100 0.149 0.000 1.049 115 T CB -1.108 67.817 68.868 0.095 0.000 0.804 115 T HN 0.811 9.051 8.240 -0.000 0.000 0.463 116 N N 0.648 119.409 118.700 0.102 0.000 2.606 116 N HA 0.170 4.906 4.740 -0.006 0.000 0.208 116 N C 0.536 176.095 175.510 0.082 0.000 1.046 116 N CA 0.314 53.413 53.050 0.082 0.000 0.891 116 N CB 0.299 38.819 38.487 0.056 0.000 1.344 116 N HN 0.672 9.052 8.380 -0.000 0.000 0.437 117 K N 0.334 120.775 120.400 0.069 0.000 2.148 117 K HA 0.379 4.695 4.320 -0.006 0.000 0.239 117 K C -0.676 175.955 176.600 0.052 0.000 1.018 117 K CA -0.669 55.650 56.287 0.053 0.000 0.923 117 K CB 1.474 33.994 32.500 0.033 0.000 1.117 117 K HN -0.109 8.141 8.250 -0.000 0.000 0.477 118 Q N 0.844 120.664 119.800 0.033 0.000 2.315 118 Q HA 0.310 4.646 4.340 -0.006 0.000 0.273 118 Q C -1.577 174.411 176.000 -0.021 0.000 1.053 118 Q CA -0.795 55.017 55.803 0.013 0.000 0.817 118 Q CB 2.184 30.951 28.738 0.048 0.000 1.326 118 Q HN 0.704 8.974 8.270 -0.000 0.000 0.423 119 R N 1.326 121.799 120.500 -0.046 0.000 2.670 119 R HA 0.667 5.003 4.340 -0.006 0.000 0.289 119 R C -1.083 175.033 176.300 -0.306 0.000 0.965 119 R CA -0.524 55.467 56.100 -0.182 0.000 0.899 119 R CB 1.864 32.073 30.300 -0.152 0.000 1.173 119 R HN 0.571 8.841 8.270 -0.000 0.000 0.456 120 c N 2.158 120.454 118.600 -0.508 0.000 2.456 120 c HA 0.690 5.256 4.570 -0.006 0.000 0.325 120 c C -0.912 172.734 174.090 -0.740 0.000 1.217 120 c CA -0.761 55.323 56.329 -0.408 0.000 1.687 120 c CB 0.209 42.718 42.510 -0.002 0.000 2.270 120 c HN 0.674 8.904 8.230 -0.000 0.000 0.499 121 F N 1.626 121.494 119.950 -0.137 0.000 2.588 121 F HA 0.731 5.260 4.527 0.003 0.000 0.310 121 F C -0.253 175.580 175.800 0.054 0.000 1.082 121 F CA -0.745 57.227 58.000 -0.046 0.000 0.929 121 F CB 1.027 39.972 39.000 -0.092 0.000 1.254 121 F HN 0.192 8.492 8.300 -0.000 0.000 0.455 122 L N 1.611 123.074 121.223 0.399 0.000 2.362 122 L HA 0.656 4.992 4.340 -0.006 0.000 0.271 122 L C -0.748 176.404 176.870 0.469 0.000 1.002 122 L CA -0.542 54.579 54.840 0.468 0.000 0.818 122 L CB 2.364 44.785 42.059 0.602 0.000 1.298 122 L HN 0.552 8.782 8.230 -0.000 0.000 0.420 123 S N 3.433 119.297 115.700 0.274 0.000 2.552 123 S HA 0.632 5.098 4.470 -0.006 0.000 0.314 123 S C -1.121 173.372 174.600 -0.179 0.000 1.099 123 S CA -0.390 57.857 58.200 0.079 0.000 1.070 123 S CB 1.705 64.943 63.200 0.064 0.000 0.998 123 S HN 0.319 8.629 8.310 -0.000 0.000 0.474 124 L N 4.407 125.233 121.223 -0.661 0.000 2.372 124 L HA 0.571 4.908 4.340 -0.006 0.000 0.273 124 L C -0.081 176.377 176.870 -0.686 0.000 0.989 124 L CA -0.048 54.195 54.840 -0.995 0.000 0.841 124 L CB 0.478 41.494 42.059 -1.739 0.000 1.225 124 L HN 0.751 8.981 8.230 -0.000 0.000 0.414 125 R N 4.000 124.047 120.500 -0.755 0.000 3.267 125 R HA -0.154 4.182 4.340 -0.006 0.000 0.254 125 R C 1.052 177.252 176.300 -0.167 0.000 0.993 125 R CA 0.794 56.632 56.100 -0.436 0.000 0.670 125 R CB -2.081 28.035 30.300 -0.305 0.000 1.125 125 R HN 1.285 9.555 8.270 -0.000 0.000 0.434 126 G N -0.671 108.057 108.800 -0.121 0.000 2.284 126 G HA2 -0.417 3.540 3.960 -0.006 0.000 0.247 126 G HA3 -0.417 3.540 3.960 -0.006 0.000 0.247 126 G C 0.030 174.926 174.900 -0.007 0.000 1.012 126 G CA 0.420 45.498 45.100 -0.037 0.000 0.618 126 G HN 0.549 8.839 8.290 -0.000 0.000 0.521 127 E N 1.623 121.824 120.200 0.001 0.000 2.152 127 E HA 0.510 4.856 4.350 -0.006 0.000 0.285 127 E C -0.356 176.370 176.600 0.210 0.000 1.043 127 E CA -0.111 56.355 56.400 0.111 0.000 0.839 127 E CB 0.435 30.246 29.700 0.186 0.000 1.069 127 E HN 0.159 8.519 8.360 -0.000 0.000 0.399 128 T N 4.878 119.531 114.554 0.165 0.000 2.875 128 T HA 0.477 4.823 4.350 -0.006 0.000 0.284 128 T C -0.306 174.513 174.700 0.198 0.000 0.995 128 T CA -0.502 61.718 62.100 0.201 0.000 1.060 128 T CB 0.881 69.799 68.868 0.082 0.000 0.967 128 T HN 0.407 8.647 8.240 -0.000 0.000 0.476 129 R N 1.655 122.302 120.500 0.246 0.000 2.564 129 R HA 0.291 4.627 4.340 -0.006 0.000 0.284 129 R C -0.695 175.714 176.300 0.181 0.000 1.031 129 R CA -0.780 55.368 56.100 0.081 0.000 0.904 129 R CB 2.403 32.534 30.300 -0.282 0.000 1.199 129 R HN 0.694 8.964 8.270 -0.000 0.000 0.443 130 E N 2.615 122.894 120.200 0.132 0.000 2.390 130 E HA 0.281 4.627 4.350 -0.006 0.000 0.261 130 E C -0.977 175.522 176.600 -0.168 0.000 1.076 130 E CA -0.328 55.990 56.400 -0.137 0.000 0.905 130 E CB 0.910 30.490 29.700 -0.200 0.000 0.984 130 E HN 0.418 8.778 8.360 -0.000 0.000 0.427 131 I N 3.765 124.193 120.570 -0.237 0.000 2.686 131 I HA 0.225 4.391 4.170 -0.006 0.000 0.295 131 I C -1.519 174.499 176.117 -0.165 0.000 1.114 131 I CA -1.132 60.083 61.300 -0.142 0.000 1.038 131 I CB 1.637 39.610 38.000 -0.044 0.000 1.238 131 I HN 0.627 8.837 8.210 -0.000 0.000 0.420 132 L N 7.849 128.990 121.223 -0.137 0.000 2.628 132 L HA 0.122 4.458 4.340 -0.006 0.000 0.274 132 L C -0.503 176.276 176.870 -0.151 0.000 1.209 132 L CA 0.287 55.047 54.840 -0.133 0.000 0.930 132 L CB -0.437 41.555 42.059 -0.113 0.000 1.183 132 L HN 0.716 8.946 8.230 -0.000 0.000 0.492 133 c N 5.838 124.360 118.600 -0.131 0.000 2.667 133 c HA 0.437 5.003 4.570 -0.006 0.000 0.385 133 c C 0.259 174.168 174.090 -0.301 0.000 1.299 133 c CA -0.625 55.607 56.329 -0.162 0.000 1.554 133 c CB -2.072 40.460 42.510 0.036 0.000 2.275 133 c HN 0.893 9.123 8.230 -0.000 0.000 0.588 134 D N 1.758 121.795 120.400 -0.605 0.000 2.610 134 D HA 0.181 4.817 4.640 -0.006 0.000 0.271 134 D C 0.734 176.534 176.300 -0.833 0.000 1.174 134 D CA -0.770 52.918 54.000 -0.521 0.000 0.949 134 D CB 0.103 40.770 40.800 -0.222 0.000 1.430 134 D HN 0.304 8.674 8.370 -0.000 0.000 0.467 135 N N 0.846 119.408 118.700 -0.229 0.000 2.192 135 N HA -0.273 4.463 4.740 -0.006 0.000 0.188 135 N C 1.000 176.468 175.510 -0.071 0.000 1.013 135 N CA 1.326 54.396 53.050 0.032 0.000 0.863 135 N CB -0.366 38.174 38.487 0.087 0.000 0.990 135 N HN 0.477 8.857 8.380 -0.000 0.000 0.430 136 K N -0.089 120.231 120.400 -0.135 0.000 2.063 136 K HA -0.093 4.223 4.320 -0.006 0.000 0.208 136 K C 2.095 178.612 176.600 -0.139 0.000 1.048 136 K CA 1.256 57.479 56.287 -0.108 0.000 0.928 136 K CB -0.196 32.243 32.500 -0.101 0.000 0.713 136 K HN 0.179 8.429 8.250 -0.000 0.000 0.442 137 L N 0.029 121.096 121.223 -0.259 0.000 2.095 137 L HA -0.114 4.222 4.340 -0.006 0.000 0.204 137 L C 1.909 178.676 176.870 -0.173 0.000 1.080 137 L CA 1.522 56.211 54.840 -0.252 0.000 0.759 137 L CB -0.466 41.390 42.059 -0.338 0.000 0.914 137 L HN 0.072 8.302 8.230 -0.000 0.000 0.439 138 Y N 0.509 120.755 120.300 -0.089 0.000 2.165 138 Y HA -0.157 4.389 4.550 -0.007 0.000 0.286 138 Y C 1.563 177.409 175.900 -0.089 0.000 1.155 138 Y CA 0.379 58.425 58.100 -0.090 0.000 1.164 138 Y CB -1.644 36.791 38.460 -0.043 0.000 0.978 138 Y HN 0.385 8.665 8.280 -0.000 0.000 0.513 142 L N 0.767 121.939 121.223 -0.085 0.000 2.131 142 L HA 0.031 4.367 4.340 -0.006 0.000 0.206 142 L C 2.736 179.597 176.870 -0.016 0.000 1.087 142 L CA 1.331 56.182 54.840 0.019 0.000 0.767 142 L CB -0.523 41.564 42.059 0.047 0.000 0.917 142 L HN 0.346 8.576 8.230 -0.000 0.000 0.441 143 A N 0.044 122.833 122.820 -0.051 0.000 1.940 143 A HA -0.214 4.102 4.320 -0.006 0.000 0.221 143 A C 2.325 179.888 177.584 -0.035 0.000 1.190 143 A CA 2.450 54.467 52.037 -0.034 0.000 0.647 143 A CB -0.902 18.069 19.000 -0.048 0.000 0.821 143 A HN 0.219 8.369 8.150 -0.000 0.000 0.457 144 V N -1.690 118.126 119.914 -0.162 0.000 2.331 144 V HA -0.144 3.972 4.120 -0.006 0.000 0.242 144 V C 2.273 178.382 176.094 0.025 0.000 1.034 144 V CA 1.718 63.924 62.300 -0.158 0.000 1.027 144 V CB -1.010 30.568 31.823 -0.408 0.000 0.667 144 V HN 0.615 8.805 8.190 -0.000 0.000 0.457 145 F N 0.825 120.729 119.950 -0.077 0.000 2.161 145 F HA -0.165 4.357 4.527 -0.008 0.000 0.300 145 F C 1.995 177.834 175.800 0.065 0.000 1.089 145 F CA 1.708 59.589 58.000 -0.197 0.000 1.282 145 F CB -0.348 38.388 39.000 -0.439 0.000 1.010 145 F HN 0.232 8.532 8.300 -0.000 0.000 0.485 146 N N -0.698 118.136 118.700 0.223 0.000 2.314 146 N HA -0.025 4.711 4.740 -0.006 0.000 0.200 146 N C 0.915 176.508 175.510 0.138 0.000 1.135 146 N CA 0.392 53.540 53.050 0.164 0.000 0.835 146 N CB 0.169 38.719 38.487 0.105 0.000 0.989 146 N HN 0.109 8.489 8.380 -0.000 0.000 0.478 147 S N -1.217 114.602 115.700 0.199 0.000 2.559 147 S HA 0.058 4.524 4.470 -0.006 0.000 0.226 147 S C 0.114 174.769 174.600 0.092 0.000 1.000 147 S CA -0.697 57.603 58.200 0.167 0.000 0.948 147 S CB -0.352 62.973 63.200 0.210 0.000 0.870 147 S HN 0.280 8.590 8.310 -0.000 0.000 0.497 148 Y N 2.891 123.079 120.300 -0.186 0.000 2.610 148 Y HA 0.307 4.854 4.550 -0.005 0.000 0.332 148 Y C -0.158 175.594 175.900 -0.245 0.000 1.201 148 Y CA 1.038 58.814 58.100 -0.540 0.000 1.465 148 Y CB 0.379 38.398 38.460 -0.734 0.000 1.283 148 Y HN 0.449 8.729 8.280 -0.000 0.000 0.563 149 D N 7.411 127.175 120.400 -1.060 0.000 2.115 149 D HA 0.105 4.741 4.640 -0.006 0.000 0.161 149 D C -2.501 173.437 176.300 -0.603 0.000 1.181 149 D CA -1.000 52.635 54.000 -0.608 0.000 0.868 149 D CB 1.160 41.806 40.800 -0.256 0.000 2.440 149 D HN 0.185 8.555 8.370 -0.000 0.000 0.502 150 P HA -0.110 4.310 4.420 -0.000 0.000 0.221 150 P C 0.513 177.711 177.300 -0.170 0.000 1.145 150 P CA 0.752 63.669 63.100 -0.304 0.000 0.795 150 P CB 0.242 31.862 31.700 -0.134 0.000 0.775 151 N N -0.448 118.162 118.700 -0.150 0.000 2.412 151 N HA -0.046 4.690 4.740 -0.006 0.000 0.184 151 N C 0.118 175.580 175.510 -0.081 0.000 1.101 151 N CA 0.629 53.626 53.050 -0.089 0.000 0.881 151 N CB 0.133 38.580 38.487 -0.067 0.000 0.969 151 N HN 0.112 8.492 8.380 -0.000 0.000 0.459 152 D N 0.408 120.739 120.400 -0.116 0.000 2.849 152 D HA 0.205 4.841 4.640 -0.006 0.000 0.314 152 D C 1.119 177.379 176.300 -0.067 0.000 1.210 152 D CA -0.213 53.743 54.000 -0.073 0.000 0.756 152 D CB 0.073 40.843 40.800 -0.050 0.000 1.222 152 D HN -0.066 8.304 8.370 -0.000 0.000 0.521 153 L N 0.347 121.533 121.223 -0.062 0.000 2.079 153 L HA -0.161 4.175 4.340 -0.006 0.000 0.210 153 L C 2.100 179.013 176.870 0.072 0.000 1.081 153 L CA 0.656 55.499 54.840 0.005 0.000 0.752 153 L CB -0.292 41.785 42.059 0.029 0.000 0.896 153 L HN 0.323 8.553 8.230 -0.000 0.000 0.433 154 L N 0.475 121.721 121.223 0.037 0.000 2.017 154 L HA -0.229 4.107 4.340 -0.006 0.000 0.208 154 L C 2.554 179.450 176.870 0.044 0.000 1.073 154 L CA 1.868 56.731 54.840 0.038 0.000 0.745 154 L CB -0.801 41.271 42.059 0.020 0.000 0.894 154 L HN 0.167 8.397 8.230 -0.000 0.000 0.432 155 K N -1.659 118.765 120.400 0.041 0.000 2.009 155 K HA -0.298 4.019 4.320 -0.006 0.000 0.210 155 K C 2.299 178.944 176.600 0.076 0.000 1.049 155 K CA 1.768 58.082 56.287 0.045 0.000 0.929 155 K CB -0.330 32.191 32.500 0.036 0.000 0.714 155 K HN 0.536 8.786 8.250 -0.000 0.000 0.440 156 H N 0.774 119.855 119.070 0.017 0.000 2.265 156 H HA -0.147 4.405 4.556 -0.007 0.000 0.295 156 H C 1.811 177.191 175.328 0.087 0.000 1.084 156 H CA 2.389 58.473 56.048 0.061 0.000 1.261 156 H CB -0.208 29.605 29.762 0.086 0.000 1.360 156 H HN 0.169 8.449 8.280 -0.000 0.000 0.487 157 I N 0.320 120.881 120.570 -0.015 0.000 2.399 157 I HA -0.273 3.893 4.170 -0.006 0.000 0.254 157 I C 2.682 178.770 176.117 -0.049 0.000 1.146 157 I CA 1.654 62.924 61.300 -0.049 0.000 1.412 157 I CB -1.629 36.407 38.000 0.060 0.000 1.076 157 I HN 0.410 8.620 8.210 -0.000 0.000 0.432 158 S N 0.601 116.288 115.700 -0.021 0.000 2.356 158 S HA -0.202 4.264 4.470 -0.006 0.000 0.223 158 S C 2.242 176.825 174.600 -0.028 0.000 1.032 158 S CA 2.510 60.703 58.200 -0.010 0.000 1.005 158 S CB -0.373 62.830 63.200 0.005 0.000 0.867 158 S HN 0.666 8.976 8.310 -0.000 0.000 0.449 159 T N -0.556 113.962 114.554 -0.059 0.000 2.857 159 T HA 0.026 4.372 4.350 -0.006 0.000 0.266 159 T C 1.789 176.443 174.700 -0.076 0.000 1.048 159 T CA 1.248 63.310 62.100 -0.064 0.000 1.139 159 T CB -0.870 67.960 68.868 -0.064 0.000 0.874 159 T HN 0.183 8.423 8.240 -0.000 0.000 0.455 160 V N 2.139 121.971 119.914 -0.136 0.000 2.252 160 V HA -0.157 3.959 4.120 -0.006 0.000 0.249 160 V C 3.012 179.152 176.094 0.077 0.000 1.056 160 V CA 2.148 64.430 62.300 -0.030 0.000 1.022 160 V CB -0.630 31.163 31.823 -0.050 0.000 0.641 160 V HN 0.484 8.674 8.190 -0.000 0.000 0.445 161 E N -0.113 120.110 120.200 0.038 0.000 2.204 161 E HA -0.150 4.196 4.350 -0.006 0.000 0.194 161 E C 2.465 179.099 176.600 0.057 0.000 0.989 161 E CA 1.430 57.862 56.400 0.052 0.000 0.824 161 E CB -0.490 29.233 29.700 0.038 0.000 0.756 161 E HN 0.640 9.000 8.360 -0.000 0.000 0.477 162 S N 0.490 116.214 115.700 0.039 0.000 2.402 162 S HA -0.107 4.359 4.470 -0.006 0.000 0.229 162 S C 1.931 176.568 174.600 0.062 0.000 1.021 162 S CA 0.572 58.795 58.200 0.039 0.000 0.974 162 S CB -0.024 63.184 63.200 0.014 0.000 0.800 162 S HN 0.186 8.496 8.310 -0.000 0.000 0.484 163 L N 1.645 122.915 121.223 0.079 0.000 2.109 163 L HA 0.149 4.486 4.340 -0.006 0.000 0.207 163 L C 2.233 179.221 176.870 0.196 0.000 1.086 163 L CA 1.714 56.631 54.840 0.128 0.000 0.760 163 L CB -0.589 41.545 42.059 0.126 0.000 0.910 163 L HN 0.230 8.460 8.230 -0.000 0.000 0.437 164 K N -0.593 119.888 120.400 0.135 0.000 2.097 164 K HA -0.216 4.100 4.320 -0.006 0.000 0.206 164 K C 2.147 178.856 176.600 0.181 0.000 1.049 164 K CA 1.323 57.613 56.287 0.004 0.000 0.933 164 K CB -0.175 32.275 32.500 -0.084 0.000 0.717 164 K HN 0.093 8.343 8.250 -0.000 0.000 0.442 165 K N 1.404 121.912 120.400 0.180 0.000 1.991 165 K HA -0.153 4.163 4.320 -0.006 0.000 0.212 165 K C 1.916 178.622 176.600 0.177 0.000 1.049 165 K CA 1.253 57.658 56.287 0.197 0.000 0.932 165 K CB -0.388 32.179 32.500 0.112 0.000 0.717 165 K HN -0.062 8.188 8.250 -0.000 0.000 0.441 166 I N 0.423 121.067 120.570 0.123 0.000 2.145 166 I HA -0.267 3.899 4.170 -0.006 0.000 0.244 166 I C 2.000 178.164 176.117 0.078 0.000 1.075 166 I CA 1.256 62.607 61.300 0.085 0.000 1.332 166 I CB -0.620 37.417 38.000 0.062 0.000 1.033 166 I HN 0.175 8.385 8.210 -0.000 0.000 0.410 167 F N 0.922 120.829 119.950 -0.073 0.000 2.015 167 F HA -0.379 4.143 4.527 -0.009 0.000 0.297 167 F C 2.389 178.033 175.800 -0.261 0.000 1.141 167 F CA 1.938 59.815 58.000 -0.205 0.000 1.192 167 F CB -0.997 37.775 39.000 -0.379 0.000 0.957 167 F HN 0.100 8.400 8.300 -0.000 0.000 0.491 168 Y N -0.053 120.326 120.300 0.132 0.000 2.516 168 Y HA -0.219 4.327 4.550 -0.006 0.000 0.284 168 Y C 2.534 178.388 175.900 -0.075 0.000 1.166 168 Y CA 1.595 59.691 58.100 -0.007 0.000 1.350 168 Y CB -1.641 36.864 38.460 0.076 0.000 0.967 168 Y HN 0.116 8.396 8.280 -0.000 0.000 0.568 169 T N -0.129 114.435 114.554 0.015 0.000 3.081 169 T HA 0.168 4.514 4.350 -0.006 0.000 0.255 169 T C 0.669 175.328 174.700 -0.068 0.000 1.113 169 T CA -0.056 62.041 62.100 -0.004 0.000 1.082 169 T CB -0.286 68.590 68.868 0.012 0.000 0.939 169 T HN 0.028 8.268 8.240 -0.000 0.000 0.506 170 I N 3.270 123.746 120.570 -0.156 0.000 2.533 170 I HA 0.139 4.305 4.170 -0.006 0.000 0.284 170 I C 0.415 176.461 176.117 -0.120 0.000 1.109 170 I CA -0.079 61.128 61.300 -0.155 0.000 1.412 170 I CB 0.683 38.540 38.000 -0.238 0.000 1.396 170 I HN 0.117 8.327 8.210 -0.000 0.000 0.543 171 T N 2.691 117.199 114.554 -0.078 0.000 2.863 171 T HA 0.430 4.776 4.350 -0.006 0.000 0.285 171 T C -0.616 174.056 174.700 -0.046 0.000 1.009 171 T CA -0.716 61.352 62.100 -0.053 0.000 0.989 171 T CB 1.406 70.256 68.868 -0.030 0.000 1.004 171 T HN 0.484 8.724 8.240 -0.000 0.000 0.455 172 C N 2.850 122.130 119.300 -0.033 0.000 2.239 172 C HA 0.608 5.064 4.460 -0.006 0.000 0.325 172 C C 0.462 175.452 174.990 -0.001 0.000 1.231 172 C CA -0.465 58.538 59.018 -0.025 0.000 1.652 172 C CB -1.068 26.659 27.740 -0.022 0.000 2.284 172 C HN 0.905 9.135 8.230 -0.000 0.000 0.499 173 E N 1.156 121.355 120.200 -0.001 0.000 2.312 173 E HA 0.757 5.103 4.350 -0.006 0.000 0.267 173 E C -0.627 175.973 176.600 0.000 0.000 0.894 173 E CA -0.419 55.997 56.400 0.026 0.000 0.773 173 E CB 2.144 31.865 29.700 0.034 0.000 1.241 173 E HN 0.759 9.119 8.360 -0.000 0.000 0.432 174 A N 1.212 124.034 122.820 0.004 0.000 2.346 174 A HA 0.696 5.013 4.320 -0.006 0.000 0.313 174 A C -0.904 176.635 177.584 -0.074 0.000 1.140 174 A CA -0.635 51.336 52.037 -0.111 0.000 0.826 174 A CB 1.165 19.981 19.000 -0.308 0.000 1.332 174 A HN 0.332 8.482 8.150 -0.000 0.000 0.457 175 V N 0.865 120.701 119.914 -0.130 0.000 2.439 175 V HA 0.345 4.461 4.120 -0.006 0.000 0.282 175 V C -0.642 175.373 176.094 -0.131 0.000 1.039 175 V CA -0.078 62.194 62.300 -0.045 0.000 0.913 175 V CB 0.292 32.094 31.823 -0.035 0.000 0.983 175 V HN 0.774 8.964 8.190 -0.000 0.000 0.460 176 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 176 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 176 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 176 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 176 Y HN 0.000 8.280 8.280 -0.000 0.000 0.758