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 2k2v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASVERDETR EHRIETEIIV DAEDKEERAM GWYYYLDDTL EFPFMGKWKK DATA SEQUENCE KSRKTSTIEE KTVEVLGMAP DDECLKDMYV EVADIGGKDD DVYTAKLSDI DATA SEQUENCE EAIDVDDDTQ EAIADWLYWL ARGYKF 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 M HA 0.000 4.417 4.480 -0.106 0.000 0.227 1 M C 0.000 176.252 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 A N 4.054 126.827 122.820 -0.078 0.000 2.606 2 A HA 0.518 4.805 4.320 -0.056 0.000 0.293 2 A C -1.571 175.974 177.584 -0.065 0.000 1.082 2 A CA -0.344 51.655 52.037 -0.064 0.000 0.685 2 A CB 2.840 21.804 19.000 -0.059 0.000 1.284 2 A HN 0.576 8.676 8.150 -0.082 0.000 0.408 3 S N 0.892 116.554 115.700 -0.062 0.000 2.685 3 S HA -0.031 4.397 4.470 -0.069 0.000 0.240 3 S C -0.286 174.252 174.600 -0.104 0.000 0.967 3 S CA 0.211 58.369 58.200 -0.071 0.000 1.009 3 S CB -0.351 62.814 63.200 -0.058 0.000 0.776 3 S HN 0.390 8.667 8.310 -0.054 0.000 0.467 4 V N -1.348 118.494 119.914 -0.120 0.000 1.909 4 V HA 0.018 3.980 4.120 -0.263 0.000 0.253 4 V C -1.181 174.720 176.094 -0.322 0.000 1.734 4 V CA -0.858 61.307 62.300 -0.225 0.000 1.661 4 V CB -1.878 29.884 31.823 -0.101 0.000 1.552 4 V HN -0.356 7.669 8.190 -0.088 0.112 0.506 5 E N 3.405 123.454 120.200 -0.252 0.000 2.302 5 E HA 0.206 4.436 4.350 -0.201 0.000 0.263 5 E C -0.261 176.243 176.600 -0.160 0.000 0.897 5 E CA -0.925 55.363 56.400 -0.185 0.000 0.809 5 E CB 1.965 31.602 29.700 -0.106 0.000 1.270 5 E HN -0.307 7.868 8.360 -0.202 0.065 0.410 6 R N 4.647 125.053 120.500 -0.156 0.000 2.092 6 R HA -0.127 4.155 4.340 -0.097 0.000 0.231 6 R C -0.129 176.139 176.300 -0.053 0.000 1.119 6 R CA 1.501 57.545 56.100 -0.094 0.000 0.970 6 R CB 0.211 30.469 30.300 -0.070 0.000 0.864 6 R HN 0.288 8.449 8.270 -0.181 0.000 0.440 7 D N -4.462 115.913 120.400 -0.041 0.000 2.755 7 D HA 0.001 4.627 4.640 -0.024 0.000 0.277 7 D C -0.339 175.950 176.300 -0.017 0.000 1.261 7 D CA -0.749 53.239 54.000 -0.019 0.000 0.759 7 D CB 1.869 42.671 40.800 0.003 0.000 1.279 7 D HN -0.778 7.563 8.370 -0.048 0.000 0.420 8 E N -0.941 119.251 120.200 -0.012 0.000 2.510 8 E HA -0.303 3.987 4.350 -0.100 0.000 0.202 8 E C 0.078 176.671 176.600 -0.012 0.000 1.072 8 E CA 2.472 58.835 56.400 -0.062 0.000 0.883 8 E CB -1.036 28.613 29.700 -0.085 0.000 0.818 8 E HN 0.434 8.796 8.360 0.004 0.000 0.548 9 T N -0.835 113.758 114.554 0.066 0.000 2.699 9 T HA -0.396 4.055 4.350 0.169 0.000 0.268 9 T C 1.715 176.457 174.700 0.069 0.000 1.036 9 T CA 3.801 65.959 62.100 0.097 0.000 1.147 9 T CB -0.618 68.289 68.868 0.064 0.000 0.862 9 T HN 0.028 8.189 8.240 0.044 0.105 0.446 10 R N 0.800 121.326 120.500 0.044 0.000 2.073 10 R HA -0.348 4.038 4.340 0.076 0.000 0.234 10 R C 2.227 178.557 176.300 0.050 0.000 1.134 10 R CA 3.811 59.951 56.100 0.067 0.000 0.952 10 R CB -0.324 30.035 30.300 0.099 0.000 0.850 10 R HN -0.760 7.519 8.270 0.029 0.008 0.433 11 E N -1.275 118.917 120.200 -0.014 0.000 2.085 11 E HA -0.301 4.076 4.350 0.045 0.000 0.194 11 E C 2.875 179.423 176.600 -0.086 0.000 0.994 11 E CA 2.834 59.197 56.400 -0.062 0.000 0.801 11 E CB -0.802 28.789 29.700 -0.182 0.000 0.743 11 E HN 0.086 8.421 8.360 -0.041 0.000 0.453 12 H N -0.923 118.159 119.070 0.020 0.000 2.389 12 H HA -0.000 4.705 4.556 -0.002 -0.150 0.299 12 H C 2.851 178.160 175.328 -0.032 0.000 1.081 12 H CA 2.855 58.902 56.048 -0.003 0.000 1.345 12 H CB -0.072 29.688 29.762 -0.003 0.000 1.393 12 H HN 0.190 8.370 8.280 -0.167 0.000 0.520 13 R N -0.495 120.048 120.500 0.072 0.000 2.115 13 R HA -0.102 4.223 4.340 -0.025 0.000 0.226 13 R C 2.572 178.802 176.300 -0.116 0.000 1.100 13 R CA 2.132 58.221 56.100 -0.018 0.000 0.980 13 R CB -0.501 29.794 30.300 -0.010 0.000 0.875 13 R HN 0.098 8.418 8.270 0.083 0.000 0.445 14 I N 0.541 121.050 120.570 -0.102 0.000 2.127 14 I HA -0.553 3.370 4.170 -0.411 0.000 0.241 14 I C 1.461 177.458 176.117 -0.200 0.000 1.075 14 I CA 4.477 65.645 61.300 -0.220 0.000 1.334 14 I CB -0.167 37.802 38.000 -0.051 0.000 1.040 14 I HN 0.289 8.485 8.210 -0.023 0.000 0.405 15 E N -0.876 119.285 120.200 -0.064 0.000 2.110 15 E HA -0.431 3.903 4.350 -0.026 0.000 0.193 15 E C 1.403 177.971 176.600 -0.052 0.000 0.988 15 E CA 3.251 59.638 56.400 -0.021 0.000 0.804 15 E CB 0.252 29.992 29.700 0.066 0.000 0.745 15 E HN 0.217 8.569 8.360 -0.014 0.000 0.458 16 T N -7.243 107.275 114.554 -0.060 0.000 3.105 16 T HA 0.155 4.477 4.350 -0.047 0.000 0.253 16 T C 0.913 175.538 174.700 -0.125 0.000 1.047 16 T CA 0.643 62.706 62.100 -0.063 0.000 0.944 16 T CB 0.003 68.855 68.868 -0.027 0.000 1.016 16 T HN 0.043 8.158 8.240 -0.037 0.103 0.544 17 E N -0.044 120.011 120.200 -0.241 0.000 3.297 17 E HA 0.144 4.341 4.350 -0.254 0.000 0.232 17 E C -0.556 175.612 176.600 -0.720 0.000 1.143 17 E CA 1.237 57.396 56.400 -0.402 0.000 1.741 17 E CB 1.374 30.821 29.700 -0.421 0.000 1.925 17 E HN -0.758 7.380 8.360 -0.256 0.069 0.924 18 I N -1.523 118.574 120.570 -0.789 0.000 2.333 18 I HA -0.311 3.048 4.170 -1.350 0.000 0.246 18 I C 0.493 176.299 176.117 -0.517 0.000 1.106 18 I CA 3.311 64.062 61.300 -0.913 0.000 1.411 18 I CB 1.240 38.626 38.000 -1.023 0.000 1.082 18 I HN -0.420 7.420 8.210 -0.617 0.000 0.420 19 I N -7.866 112.478 120.570 -0.377 0.000 3.813 19 I HA 0.364 4.426 4.170 -0.181 0.000 0.323 19 I C 0.761 176.821 176.117 -0.095 0.000 1.536 19 I CA -0.747 60.428 61.300 -0.207 0.000 1.083 19 I CB 0.223 38.120 38.000 -0.172 0.000 1.265 19 I HN -0.209 7.771 8.210 -0.382 0.000 0.507 20 V N 2.837 122.693 119.914 -0.098 0.000 2.370 20 V HA -0.451 3.785 4.120 -0.034 -0.136 0.252 20 V C 0.233 176.320 176.094 -0.011 0.000 1.068 20 V CA 2.958 65.231 62.300 -0.045 0.000 1.061 20 V CB 0.165 31.959 31.823 -0.048 0.000 0.656 20 V HN 0.043 8.140 8.190 -0.155 0.000 0.455 21 D N -3.493 116.903 120.400 -0.006 0.000 2.398 21 D HA -0.018 4.631 4.640 0.014 0.000 0.210 21 D C -1.356 174.953 176.300 0.014 0.000 1.094 21 D CA -0.571 53.436 54.000 0.011 0.000 0.839 21 D CB 0.553 41.364 40.800 0.019 0.000 0.963 21 D HN -0.185 8.162 8.370 -0.015 0.014 0.506 22 A N -1.206 121.617 122.820 0.006 0.000 2.276 22 A HA 0.262 4.813 4.320 0.009 -0.226 0.316 22 A C -0.929 176.682 177.584 0.046 0.000 1.229 22 A CA -1.177 50.866 52.037 0.009 0.000 0.851 22 A CB 1.568 20.552 19.000 -0.028 0.000 1.165 22 A HN -0.343 7.599 8.150 -0.006 0.204 0.513 23 E N 2.930 123.165 120.200 0.057 0.000 2.560 23 E HA 0.159 4.588 4.350 0.132 0.000 0.190 23 E C -1.417 175.237 176.600 0.090 0.000 0.956 23 E CA 0.031 56.486 56.400 0.092 0.000 1.515 23 E CB 2.071 31.822 29.700 0.084 0.000 1.930 23 E HN 0.319 9.033 8.360 0.038 -0.331 0.939 24 D N 3.721 124.156 120.400 0.058 0.000 2.389 24 D HA 0.079 4.759 4.640 0.066 0.000 0.247 24 D C 1.037 177.360 176.300 0.039 0.000 1.128 24 D CA 1.189 55.220 54.000 0.052 0.000 0.884 24 D CB 1.325 42.146 40.800 0.034 0.000 1.194 24 D HN -0.176 8.529 8.370 0.042 -0.310 0.441 25 K N 4.368 124.806 120.400 0.063 0.000 2.152 25 K HA -0.402 3.969 4.320 0.085 0.000 0.206 25 K C 1.577 178.116 176.600 -0.101 0.000 1.048 25 K CA 3.572 59.890 56.287 0.053 0.000 0.933 25 K CB -0.572 32.026 32.500 0.162 0.000 0.721 25 K HN 0.514 8.812 8.250 0.081 0.000 0.447 26 E N -1.163 119.005 120.200 -0.053 0.000 2.106 26 E HA -0.271 4.022 4.350 -0.095 0.000 0.192 26 E C 2.371 178.892 176.600 -0.131 0.000 0.984 26 E CA 3.372 59.724 56.400 -0.080 0.000 0.806 26 E CB -0.364 29.322 29.700 -0.023 0.000 0.750 26 E HN 0.483 8.820 8.360 -0.006 0.020 0.458 27 E N -0.208 119.934 120.200 -0.096 0.000 2.072 27 E HA -0.302 3.986 4.350 -0.104 0.000 0.191 27 E C 2.638 179.144 176.600 -0.157 0.000 0.985 27 E CA 2.856 59.197 56.400 -0.099 0.000 0.801 27 E CB -0.306 29.372 29.700 -0.037 0.000 0.750 27 E HN -0.470 7.762 8.360 -0.055 0.094 0.452 28 R N -1.110 119.291 120.500 -0.166 0.000 2.083 28 R HA -0.323 3.995 4.340 -0.037 0.000 0.237 28 R C 2.303 178.372 176.300 -0.385 0.000 1.137 28 R CA 2.943 58.939 56.100 -0.172 0.000 0.951 28 R CB -0.534 29.732 30.300 -0.056 0.000 0.851 28 R HN 0.179 8.377 8.270 -0.121 0.000 0.434 29 A N -0.383 121.960 122.820 -0.795 0.000 1.877 29 A HA -0.382 3.507 4.320 -0.718 0.000 0.216 29 A C 1.874 179.330 177.584 -0.214 0.000 1.186 29 A CA 3.243 54.903 52.037 -0.629 0.000 0.620 29 A CB -0.590 18.116 19.000 -0.491 0.000 0.822 29 A HN 0.138 7.814 8.150 -0.790 0.000 0.443 30 M N -2.063 117.370 119.600 -0.279 0.000 2.175 30 M HA -0.316 3.976 4.480 -0.314 0.000 0.264 30 M C 2.684 178.580 176.300 -0.673 0.000 1.063 30 M CA 1.756 56.765 55.300 -0.484 0.000 1.119 30 M CB -0.979 31.297 32.600 -0.541 0.000 1.377 30 M HN 0.181 8.303 8.290 -0.281 0.000 0.415 31 G N -1.335 107.248 108.800 -0.363 0.000 2.459 31 G HA2 -0.365 3.530 3.960 -0.108 0.000 0.217 31 G HA3 -0.365 3.573 3.960 -0.209 -0.104 0.217 31 G C 0.701 175.536 174.900 -0.109 0.000 1.183 31 G CA 2.094 47.071 45.100 -0.205 0.000 0.776 31 G HN 0.516 8.528 8.290 -0.283 0.108 0.552 32 W N 1.820 123.059 121.300 -0.103 0.000 2.335 32 W HA -0.383 4.247 4.660 -0.050 0.000 0.311 32 W C 1.725 178.220 176.519 -0.040 0.000 1.213 32 W CA 3.441 60.738 57.345 -0.080 0.000 1.274 32 W CB -0.054 29.339 29.460 -0.111 0.000 1.148 32 W HN -0.346 7.842 8.180 0.014 0.000 0.498 33 Y N 0.494 120.812 120.300 0.029 0.000 2.128 33 Y HA -0.482 4.062 4.550 -0.009 0.000 0.284 33 Y C 2.137 178.119 175.900 0.137 0.000 1.154 33 Y CA 2.436 60.541 58.100 0.009 0.000 1.149 33 Y CB -0.328 38.099 38.460 -0.056 0.000 0.976 33 Y HN 0.253 8.653 8.280 0.201 0.000 0.505 34 Y N -3.139 117.010 120.300 -0.252 0.000 2.114 34 Y HA -0.468 3.660 4.550 -0.703 0.000 0.284 34 Y C 2.456 178.149 175.900 -0.344 0.000 1.143 34 Y CA 1.819 59.658 58.100 -0.434 0.000 1.135 34 Y CB -1.293 36.976 38.460 -0.318 0.000 0.980 34 Y HN 0.198 8.384 8.280 -0.157 0.000 0.499 35 Y N -1.885 118.421 120.300 0.010 0.000 2.314 35 Y HA -0.311 4.223 4.550 -0.025 0.000 0.293 35 Y C 2.142 178.038 175.900 -0.006 0.000 1.129 35 Y CA 4.351 62.435 58.100 -0.028 0.000 1.201 35 Y CB -0.247 38.159 38.460 -0.090 0.000 0.999 35 Y HN -0.531 7.926 8.280 0.296 0.000 0.541 36 L N -0.050 121.270 121.223 0.161 0.000 1.994 36 L HA -0.484 3.936 4.340 0.135 0.000 0.208 36 L C 1.468 178.397 176.870 0.100 0.000 1.071 36 L CA 3.857 58.774 54.840 0.128 0.000 0.745 36 L CB -0.915 41.206 42.059 0.103 0.000 0.892 36 L HN 0.381 8.717 8.230 0.176 0.000 0.431 37 D N -1.059 119.382 120.400 0.068 0.000 2.104 37 D HA -0.433 4.429 4.640 0.371 0.000 0.194 37 D C 1.831 178.173 176.300 0.070 0.000 0.994 37 D CA 3.839 57.916 54.000 0.128 0.000 0.830 37 D CB -0.013 40.762 40.800 -0.041 0.000 0.959 37 D HN -0.149 8.213 8.370 -0.012 0.000 0.452 38 D N -2.494 117.884 120.400 -0.037 0.000 2.178 38 D HA -0.148 4.470 4.640 -0.037 0.000 0.201 38 D C 1.155 177.449 176.300 -0.010 0.000 0.980 38 D CA 1.940 55.907 54.000 -0.055 0.000 0.842 38 D CB 0.453 41.162 40.800 -0.151 0.000 0.948 38 D HN -0.218 8.098 8.370 -0.091 0.000 0.472 39 T N -1.040 113.521 114.554 0.011 0.000 2.812 39 T HA -0.275 4.075 4.350 0.000 0.000 0.264 39 T C -0.031 174.639 174.700 -0.050 0.000 1.042 39 T CA 3.297 65.397 62.100 0.001 0.000 1.140 39 T CB 0.677 69.563 68.868 0.030 0.000 0.870 39 T HN -0.555 7.580 8.240 0.030 0.123 0.445 40 L N -0.484 120.697 121.223 -0.070 0.000 2.453 40 L HA -0.253 3.896 4.340 -0.319 0.000 0.272 40 L C 0.099 176.898 176.870 -0.119 0.000 1.182 40 L CA 0.971 55.670 54.840 -0.236 0.000 0.858 40 L CB 0.193 41.999 42.059 -0.422 0.000 1.120 40 L HN -0.465 7.761 8.230 -0.006 0.000 0.474 41 E N 3.316 123.425 120.200 -0.152 0.000 3.406 41 E HA 0.197 4.608 4.350 0.101 0.000 0.210 41 E C -1.099 175.578 176.600 0.129 0.000 1.167 41 E CA -1.381 55.031 56.400 0.019 0.000 1.132 41 E CB -0.656 29.040 29.700 -0.007 0.000 1.309 41 E HN -0.210 7.993 8.360 -0.263 0.000 0.424 42 F N 0.597 120.678 119.950 0.218 0.000 2.586 42 F HA -0.142 4.596 4.527 0.353 0.000 0.344 42 F C 0.087 175.945 175.800 0.096 0.000 1.188 42 F CA -0.419 57.700 58.000 0.200 0.000 1.359 42 F CB -0.575 38.475 39.000 0.084 0.000 1.129 42 F HN -0.607 7.931 8.300 0.397 0.000 0.609 43 P HA 0.186 4.931 4.420 0.301 -0.144 0.274 43 P C -1.909 175.548 177.300 0.262 0.000 1.231 43 P CA -0.209 63.030 63.100 0.231 0.000 0.790 43 P CB 1.176 32.934 31.700 0.098 0.000 0.951 44 F N -3.333 116.694 119.950 0.129 0.000 2.662 44 F HA 0.374 4.922 4.527 0.035 0.000 0.312 44 F C -2.373 173.464 175.800 0.063 0.000 1.113 44 F CA -2.213 55.813 58.000 0.045 0.000 0.951 44 F CB 1.775 40.748 39.000 -0.046 0.000 1.344 44 F HN 0.153 8.365 8.300 -0.146 0.000 0.462 45 M N 1.406 121.191 119.600 0.307 0.000 2.277 45 M HA 0.492 5.138 4.480 0.094 -0.109 0.350 45 M C -1.375 175.108 176.300 0.305 0.000 1.180 45 M CA -0.227 55.189 55.300 0.194 0.000 1.103 45 M CB 2.744 35.432 32.600 0.146 0.000 1.577 45 M HN 0.743 9.241 8.290 0.346 0.000 0.459 46 G N 1.978 110.901 108.800 0.205 0.000 2.695 46 G HA2 0.581 4.793 3.960 0.245 0.000 0.290 46 G HA3 0.581 4.745 3.960 0.295 -0.027 0.290 46 G C -3.607 171.403 174.900 0.183 0.000 1.410 46 G CA -0.053 45.190 45.100 0.239 0.000 0.844 46 G HN 0.873 9.240 8.290 0.129 0.000 0.478 47 K N 0.760 121.271 120.400 0.185 0.000 2.234 47 K HA 0.519 5.078 4.320 0.184 -0.129 0.277 47 K C -1.326 175.434 176.600 0.267 0.000 1.038 47 K CA -2.347 54.054 56.287 0.190 0.000 0.888 47 K CB 2.302 34.887 32.500 0.142 0.000 1.091 47 K HN 0.721 9.083 8.250 0.187 0.000 0.467 48 W N 9.698 131.037 121.300 0.065 0.000 2.497 48 W HA 0.253 5.087 4.660 0.078 -0.127 0.354 48 W C -1.001 175.546 176.519 0.047 0.000 1.111 48 W CA -3.371 54.010 57.345 0.060 0.000 1.510 48 W CB -0.182 29.304 29.460 0.044 0.000 1.466 48 W HN 1.072 9.469 8.180 0.361 0.000 0.409 49 K N 9.389 130.003 120.400 0.358 0.000 2.502 49 K HA -0.053 4.322 4.320 0.093 0.000 0.244 49 K C -1.032 175.663 176.600 0.159 0.000 1.249 49 K CA -1.336 55.056 56.287 0.176 0.000 1.193 49 K CB -1.238 31.353 32.500 0.151 0.000 1.674 49 K HN 0.478 8.885 8.250 0.420 0.095 0.302 50 K N 2.532 122.920 120.400 -0.022 0.000 2.451 50 K HA -0.245 4.370 4.320 0.204 -0.173 0.280 50 K C 0.006 176.592 176.600 -0.023 0.000 1.020 50 K CA 0.362 56.594 56.287 -0.091 0.000 1.008 50 K CB 1.015 33.144 32.500 -0.619 0.000 0.917 50 K HN -0.504 7.603 8.250 -0.174 0.040 0.478 51 K N 8.199 128.630 120.400 0.051 0.000 2.484 51 K HA -0.270 4.216 4.320 0.020 -0.154 0.280 51 K C -0.164 176.423 176.600 -0.022 0.000 1.013 51 K CA 1.269 57.570 56.287 0.024 0.000 1.029 51 K CB 0.415 32.944 32.500 0.047 0.000 0.902 51 K HN 0.047 8.748 8.250 0.127 -0.375 0.481 52 S N 4.444 120.125 115.700 -0.031 0.000 2.576 52 S HA -0.164 4.261 4.470 -0.075 0.000 0.272 52 S C 0.698 175.274 174.600 -0.039 0.000 1.352 52 S CA 0.498 58.669 58.200 -0.048 0.000 1.021 52 S CB 0.709 63.886 63.200 -0.038 0.000 0.887 52 S HN 0.536 8.720 8.310 -0.018 0.116 0.542 53 R N 3.324 123.795 120.500 -0.049 0.000 2.148 53 R HA -0.081 4.242 4.340 -0.029 0.000 0.223 53 R C 1.190 177.474 176.300 -0.027 0.000 1.088 53 R CA 1.865 57.943 56.100 -0.037 0.000 0.985 53 R CB -0.340 29.933 30.300 -0.045 0.000 0.880 53 R HN 0.448 8.680 8.270 -0.063 0.000 0.451 54 K N -1.362 119.021 120.400 -0.028 0.000 2.044 54 K HA -0.049 4.259 4.320 -0.021 0.000 0.204 54 K C -0.224 176.366 176.600 -0.017 0.000 1.049 54 K CA 1.344 57.617 56.287 -0.022 0.000 0.945 54 K CB 0.963 33.449 32.500 -0.023 0.000 0.724 54 K HN -0.290 7.912 8.250 -0.034 0.028 0.440 55 T N -4.708 109.836 114.554 -0.017 0.000 2.665 55 T HA 0.262 4.605 4.350 -0.012 0.000 0.303 55 T C -1.130 173.564 174.700 -0.010 0.000 1.334 55 T CA -1.786 60.306 62.100 -0.013 0.000 1.011 55 T CB 2.341 71.201 68.868 -0.012 0.000 1.573 55 T HN -0.759 7.470 8.240 -0.020 0.000 0.492 56 S N 0.086 115.781 115.700 -0.008 0.000 2.711 56 S HA -0.065 4.404 4.470 -0.001 0.000 0.237 56 S C 0.464 175.063 174.600 -0.001 0.000 0.971 56 S CA 1.498 59.695 58.200 -0.004 0.000 0.964 56 S CB -0.209 62.987 63.200 -0.006 0.000 0.775 56 S HN 0.210 8.515 8.310 -0.009 0.000 0.540 57 T N -1.342 113.208 114.554 -0.005 0.000 2.689 57 T HA 0.006 4.356 4.350 -0.001 0.000 0.308 57 T C -0.994 173.703 174.700 -0.005 0.000 1.021 57 T CA -0.622 61.475 62.100 -0.005 0.000 0.973 57 T CB 0.973 69.834 68.868 -0.011 0.000 1.113 57 T HN -0.719 7.378 8.240 -0.009 0.138 0.522 58 I N -0.466 120.099 120.570 -0.008 0.000 2.498 58 I HA 0.440 4.777 4.170 -0.010 -0.173 0.290 58 I C -0.727 175.370 176.117 -0.032 0.000 1.032 58 I CA -1.385 59.910 61.300 -0.009 0.000 1.073 58 I CB 2.827 40.835 38.000 0.013 0.000 1.251 58 I HN 0.057 8.262 8.210 -0.008 0.000 0.426 59 E N 7.324 127.485 120.200 -0.066 0.000 2.121 59 E HA 0.325 4.632 4.350 -0.072 0.000 0.255 59 E C -1.233 175.295 176.600 -0.120 0.000 0.906 59 E CA -2.053 54.287 56.400 -0.099 0.000 0.745 59 E CB 0.487 30.103 29.700 -0.141 0.000 1.155 59 E HN 0.750 8.958 8.360 -0.075 0.107 0.424 60 E N 3.589 123.752 120.200 -0.062 0.000 2.390 60 E HA 0.105 4.643 4.350 -0.017 -0.198 0.261 60 E C -0.316 176.252 176.600 -0.054 0.000 1.076 60 E CA -0.575 55.808 56.400 -0.029 0.000 0.905 60 E CB 1.111 30.823 29.700 0.019 0.000 0.984 60 E HN 0.234 8.569 8.360 -0.042 0.000 0.427 61 K N 3.038 123.434 120.400 -0.006 0.000 2.527 61 K HA 0.359 4.681 4.320 0.003 0.000 0.260 61 K C -1.854 174.816 176.600 0.117 0.000 0.937 61 K CA -0.764 55.535 56.287 0.019 0.000 0.826 61 K CB 3.796 36.259 32.500 -0.061 0.000 1.359 61 K HN 0.639 8.926 8.250 0.062 0.000 0.434 62 T N 6.560 121.176 114.554 0.104 0.000 2.767 62 T HA 0.470 4.900 4.350 0.135 0.000 0.288 62 T C -0.853 173.930 174.700 0.138 0.000 0.963 62 T CA 0.613 62.783 62.100 0.118 0.000 1.019 62 T CB 0.347 69.265 68.868 0.084 0.000 0.923 62 T HN 0.478 8.763 8.240 0.075 0.000 0.468 63 V N 1.408 121.412 119.914 0.149 0.000 3.078 63 V HA 0.920 5.265 4.120 0.137 -0.142 0.311 63 V C -2.517 173.625 176.094 0.080 0.000 1.138 63 V CA -3.151 59.232 62.300 0.139 0.000 1.007 63 V CB 4.293 36.232 31.823 0.193 0.000 1.045 63 V HN 1.001 9.281 8.190 0.150 0.000 0.432 64 E N 1.949 122.177 120.200 0.048 0.000 2.216 64 E HA 0.346 4.696 4.350 0.001 0.000 0.279 64 E C -1.418 175.137 176.600 -0.074 0.000 0.997 64 E CA -1.585 54.813 56.400 -0.002 0.000 0.817 64 E CB 2.738 32.446 29.700 0.014 0.000 1.096 64 E HN 0.628 9.027 8.360 0.066 0.000 0.393 65 V N 7.403 127.195 119.914 -0.204 0.000 2.334 65 V HA 0.184 4.315 4.120 -0.214 -0.140 0.281 65 V C -0.383 175.587 176.094 -0.206 0.000 1.016 65 V CA -0.652 61.459 62.300 -0.316 0.000 0.832 65 V CB -0.029 31.347 31.823 -0.745 0.000 0.999 65 V HN 1.121 9.065 8.190 -0.235 0.105 0.439 66 L N 7.823 128.941 121.223 -0.175 0.000 2.179 66 L HA 0.120 4.409 4.340 -0.084 0.000 0.208 66 L C 0.316 176.986 176.870 -0.333 0.000 1.096 66 L CA 0.740 55.483 54.840 -0.162 0.000 0.779 66 L CB -0.458 41.514 42.059 -0.146 0.000 0.922 66 L HN 0.487 8.612 8.230 -0.176 0.000 0.443 67 G N -5.774 102.594 108.800 -0.719 0.000 2.316 67 G HA2 -0.015 2.119 3.960 -3.044 0.000 0.296 67 G HA3 -0.015 3.446 3.960 -0.832 0.000 0.296 67 G C -2.486 171.774 174.900 -1.068 0.000 1.399 67 G CA -0.043 44.194 45.100 -1.439 0.000 0.833 67 G HN -0.970 7.007 8.290 -0.521 0.000 0.565 68 M N 0.207 119.276 119.600 -0.885 0.000 2.245 68 M HA -0.099 4.440 4.480 -0.107 -0.124 0.330 68 M C 0.252 176.478 176.300 -0.124 0.000 1.098 68 M CA 1.569 56.750 55.300 -0.198 0.000 1.172 68 M CB 0.699 33.391 32.600 0.154 0.000 1.467 68 M HN 0.513 8.172 8.290 -1.051 0.000 0.454 69 A N 2.928 125.716 122.820 -0.053 0.000 2.409 69 A HA 0.092 4.349 4.320 -0.104 0.000 0.246 69 A C -1.744 175.788 177.584 -0.087 0.000 1.099 69 A CA -0.928 51.063 52.037 -0.077 0.000 0.789 69 A CB -1.373 17.589 19.000 -0.063 0.000 1.053 69 A HN 0.204 8.241 8.150 0.005 0.116 0.503 70 P HA -0.200 4.201 4.420 -0.032 0.000 0.269 70 P C 0.608 177.758 177.300 -0.250 0.000 1.211 70 P CA 0.124 63.162 63.100 -0.102 0.000 0.781 70 P CB 0.521 32.172 31.700 -0.082 0.000 0.877 71 D N -0.060 120.194 120.400 -0.243 0.000 2.221 71 D HA -0.464 3.589 4.640 -0.978 0.000 0.204 71 D C 0.651 176.822 176.300 -0.214 0.000 0.982 71 D CA 3.643 57.415 54.000 -0.380 0.000 0.857 71 D CB -0.074 40.726 40.800 0.001 0.000 0.934 71 D HN 0.533 8.871 8.370 -0.054 0.000 0.475 72 D N -1.050 119.279 120.400 -0.118 0.000 2.178 72 D HA -0.222 4.389 4.640 -0.049 0.000 0.201 72 D C 1.783 178.039 176.300 -0.075 0.000 0.980 72 D CA 2.910 56.867 54.000 -0.073 0.000 0.842 72 D CB 0.126 40.894 40.800 -0.055 0.000 0.948 72 D HN 0.012 8.299 8.370 -0.099 0.024 0.472 73 E N -0.118 120.015 120.200 -0.111 0.000 2.060 73 E HA -0.110 4.187 4.350 -0.089 0.000 0.189 73 E C 2.389 179.043 176.600 0.089 0.000 0.974 73 E CA 2.747 59.097 56.400 -0.084 0.000 0.808 73 E CB 0.132 29.702 29.700 -0.216 0.000 0.768 73 E HN -0.300 7.819 8.360 -0.149 0.151 0.453 74 C N -0.370 118.874 119.300 -0.093 0.000 2.511 74 C HA 0.005 4.772 4.460 0.081 -0.258 0.277 74 C C 0.386 175.320 174.990 -0.092 0.000 1.451 74 C CA 2.869 61.794 59.018 -0.156 0.000 1.735 74 C CB -0.600 26.714 27.740 -0.710 0.000 1.704 74 C HN 0.066 8.090 8.230 -0.254 0.054 0.571 75 L N -2.226 118.979 121.223 -0.030 0.000 2.313 75 L HA -0.208 4.100 4.340 -0.054 0.000 0.214 75 L C 0.711 177.664 176.870 0.138 0.000 1.119 75 L CA 2.048 56.893 54.840 0.008 0.000 0.809 75 L CB -0.162 41.899 42.059 0.004 0.000 0.933 75 L HN -0.505 7.603 8.230 -0.019 0.110 0.449 76 K N -3.506 117.039 120.400 0.242 0.000 2.287 76 K HA 0.061 4.569 4.320 0.314 0.000 0.199 76 K C -0.425 176.408 176.600 0.388 0.000 1.061 76 K CA 1.359 57.843 56.287 0.328 0.000 0.976 76 K CB 1.191 33.880 32.500 0.314 0.000 0.898 76 K HN -0.368 7.995 8.250 0.241 0.032 0.492 77 D N -4.596 115.960 120.400 0.260 0.000 2.725 77 D HA 0.138 5.017 4.640 0.398 0.000 0.292 77 D C -2.308 173.807 176.300 -0.308 0.000 1.288 77 D CA -1.042 52.967 54.000 0.015 0.000 0.784 77 D CB 2.420 43.032 40.800 -0.313 0.000 1.308 77 D HN -0.754 7.802 8.370 0.310 0.000 0.429 78 M N 0.402 119.778 119.600 -0.372 0.000 2.162 78 M HA 0.098 4.393 4.480 -0.307 0.000 0.356 78 M C -1.318 174.678 176.300 -0.505 0.000 1.303 78 M CA -0.266 54.725 55.300 -0.514 0.000 1.116 78 M CB -1.164 30.778 32.600 -1.097 0.000 1.632 78 M HN 0.553 8.774 8.290 -0.115 0.000 0.469 79 Y N 1.368 121.605 120.300 -0.106 0.000 2.581 79 Y HA 0.703 5.402 4.550 -0.088 -0.202 0.345 79 Y C -0.555 175.284 175.900 -0.100 0.000 1.036 79 Y CA -1.309 56.735 58.100 -0.093 0.000 1.042 79 Y CB 4.424 42.835 38.460 -0.082 0.000 1.289 79 Y HN -0.028 8.263 8.280 0.018 0.000 0.471 80 V N -4.643 115.297 119.914 0.042 0.000 2.888 80 V HA 0.595 4.851 4.120 -0.080 -0.185 0.309 80 V C -1.303 174.707 176.094 -0.140 0.000 1.114 80 V CA -2.204 60.061 62.300 -0.059 0.000 0.940 80 V CB 3.012 34.831 31.823 -0.006 0.000 1.021 80 V HN 1.044 9.256 8.190 0.035 0.000 0.426 81 E N 4.701 124.799 120.200 -0.170 0.000 2.338 81 E HA 0.447 4.882 4.350 -0.131 -0.163 0.272 81 E C -0.660 175.847 176.600 -0.155 0.000 1.029 81 E CA -0.099 56.209 56.400 -0.154 0.000 0.872 81 E CB 0.947 30.555 29.700 -0.153 0.000 1.015 81 E HN 0.509 8.738 8.360 -0.219 0.000 0.417 82 V N -2.845 117.006 119.914 -0.105 0.000 3.007 82 V HA 1.055 5.306 4.120 -0.085 -0.183 0.311 82 V C -2.432 173.696 176.094 0.056 0.000 1.120 82 V CA -3.276 58.989 62.300 -0.059 0.000 0.980 82 V CB 4.246 35.996 31.823 -0.121 0.000 1.033 82 V HN 0.818 8.856 8.190 -0.066 0.112 0.429 83 A N 1.036 123.900 122.820 0.073 0.000 2.356 83 A HA 0.548 5.064 4.320 0.152 -0.105 0.310 83 A C -2.313 175.364 177.584 0.155 0.000 1.075 83 A CA -1.929 50.174 52.037 0.111 0.000 0.746 83 A CB 3.642 22.665 19.000 0.039 0.000 1.221 83 A HN 0.942 9.116 8.150 0.040 0.000 0.443 84 D N 3.993 124.522 120.400 0.216 0.000 2.371 84 D HA -0.002 4.873 4.640 0.198 -0.116 0.256 84 D C 0.703 177.075 176.300 0.121 0.000 1.193 84 D CA 0.115 54.229 54.000 0.191 0.000 0.881 84 D CB 0.469 41.397 40.800 0.214 0.000 1.143 84 D HN 0.329 8.854 8.370 0.258 0.000 0.473 85 I N 5.784 126.415 120.570 0.102 0.000 2.716 85 I HA -0.092 4.118 4.170 0.065 0.000 0.259 85 I C 1.194 177.350 176.117 0.065 0.000 1.172 85 I CA 1.140 62.485 61.300 0.074 0.000 1.478 85 I CB 0.213 38.255 38.000 0.070 0.000 1.104 85 I HN 0.241 8.520 8.210 0.114 0.000 0.439 86 G N -2.089 106.752 108.800 0.068 0.000 2.432 86 G HA2 -0.203 3.784 3.960 0.045 0.000 0.219 86 G HA3 -0.203 3.825 3.960 0.047 -0.040 0.219 86 G C 0.007 174.933 174.900 0.043 0.000 1.135 86 G CA 1.321 46.452 45.100 0.051 0.000 0.767 86 G HN -0.324 8.220 8.290 0.083 -0.205 0.550 87 G N -0.912 107.919 108.800 0.052 0.000 2.647 87 G HA2 0.008 3.990 3.960 0.036 0.000 0.212 87 G HA3 0.008 3.994 3.960 0.043 0.000 0.212 87 G C 0.259 175.189 174.900 0.051 0.000 1.540 87 G CA 0.054 45.181 45.100 0.045 0.000 0.608 87 G HN -0.292 8.390 8.290 0.067 -0.352 1.094 88 K N 0.732 121.175 120.400 0.071 0.000 1.991 88 K HA -0.153 4.200 4.320 0.054 0.000 0.207 88 K C 0.582 177.210 176.600 0.048 0.000 1.045 88 K CA 1.136 57.463 56.287 0.067 0.000 0.937 88 K CB 0.721 33.283 32.500 0.103 0.000 0.720 88 K HN -0.071 8.633 8.250 0.088 -0.401 0.438 89 D N -3.035 117.398 120.400 0.054 0.000 2.931 89 D HA -0.320 4.428 4.640 0.046 -0.080 0.228 89 D C -0.969 175.344 176.300 0.021 0.000 1.180 89 D CA 1.636 55.659 54.000 0.039 0.000 0.784 89 D CB -0.872 39.949 40.800 0.034 0.000 1.093 89 D HN 0.035 8.449 8.370 0.073 0.000 0.421 90 D N -5.389 115.019 120.400 0.012 0.000 2.619 90 D HA 0.161 4.795 4.640 -0.009 0.000 0.300 90 D C -1.754 174.526 176.300 -0.034 0.000 1.502 90 D CA 0.768 54.763 54.000 -0.008 0.000 0.865 90 D CB 1.045 41.843 40.800 -0.003 0.000 1.343 90 D HN 0.070 8.390 8.370 0.022 0.063 0.447 91 D N -1.480 118.892 120.400 -0.047 0.000 2.583 91 D HA 0.196 4.754 4.640 -0.136 0.000 0.248 91 D C -2.087 174.116 176.300 -0.161 0.000 1.209 91 D CA -0.720 53.201 54.000 -0.132 0.000 0.848 91 D CB 2.588 43.287 40.800 -0.168 0.000 1.431 91 D HN -0.631 7.729 8.370 -0.016 0.000 0.436 92 V N -1.104 118.634 119.914 -0.293 0.000 2.925 92 V HA 0.452 4.676 4.120 -0.066 -0.144 0.311 92 V C -1.071 174.801 176.094 -0.370 0.000 1.104 92 V CA -1.149 61.029 62.300 -0.204 0.000 0.954 92 V CB 3.246 34.995 31.823 -0.123 0.000 1.022 92 V HN 0.047 8.017 8.190 -0.367 0.000 0.427 93 Y N 3.766 124.074 120.300 0.014 0.000 2.876 93 Y HA 0.376 4.939 4.550 0.021 0.000 0.317 93 Y C -1.562 174.293 175.900 -0.074 0.000 1.369 93 Y CA -1.466 56.649 58.100 0.025 0.000 1.101 93 Y CB 4.200 42.760 38.460 0.166 0.000 1.346 93 Y HN 1.006 9.364 8.280 0.130 0.000 0.505 94 T N 1.009 115.620 114.554 0.095 0.000 2.876 94 T HA 0.772 5.210 4.350 -0.153 -0.179 0.289 94 T C -1.709 172.827 174.700 -0.273 0.000 1.014 94 T CA -1.615 60.421 62.100 -0.106 0.000 0.986 94 T CB 2.233 71.039 68.868 -0.104 0.000 1.021 94 T HN -0.009 8.376 8.240 0.242 0.000 0.458 95 A N 3.789 126.343 122.820 -0.444 0.000 2.469 95 A HA 0.468 4.490 4.320 -0.496 0.000 0.299 95 A C -2.203 175.310 177.584 -0.120 0.000 1.098 95 A CA -1.766 49.865 52.037 -0.676 0.000 0.737 95 A CB 3.180 21.143 19.000 -1.728 0.000 1.312 95 A HN 0.894 8.853 8.150 -0.318 0.000 0.414 96 K N 0.558 120.986 120.400 0.048 0.000 2.350 96 K HA -0.055 4.433 4.320 0.064 -0.130 0.279 96 K C 1.511 178.113 176.600 0.002 0.000 1.027 96 K CA -0.009 56.326 56.287 0.081 0.000 0.969 96 K CB 0.164 32.744 32.500 0.133 0.000 0.954 96 K HN 0.365 8.645 8.250 0.050 0.000 0.474 97 L N 5.895 127.098 121.223 -0.033 0.000 2.187 97 L HA -0.291 4.062 4.340 0.023 0.000 0.213 97 L C 1.122 178.111 176.870 0.199 0.000 1.100 97 L CA 2.438 57.276 54.840 -0.002 0.000 0.765 97 L CB 0.166 42.078 42.059 -0.245 0.000 0.904 97 L HN 0.584 8.617 8.230 -0.125 0.122 0.437 98 S N -2.698 113.206 115.700 0.340 0.000 2.469 98 S HA -0.201 4.554 4.470 0.475 0.000 0.238 98 S C 0.402 175.149 174.600 0.244 0.000 0.998 98 S CA 2.472 60.908 58.200 0.393 0.000 0.957 98 S CB -0.051 63.384 63.200 0.392 0.000 0.764 98 S HN -0.011 8.450 8.310 0.278 0.016 0.514 99 D N -1.816 118.719 120.400 0.225 0.000 2.479 99 D HA 0.276 5.065 4.640 0.248 0.000 0.218 99 D C -1.774 174.696 176.300 0.283 0.000 1.177 99 D CA -0.030 54.138 54.000 0.280 0.000 0.830 99 D CB 1.148 42.204 40.800 0.426 0.000 1.014 99 D HN -0.357 7.930 8.370 0.183 0.193 0.503 100 I N -1.965 118.717 120.570 0.187 0.000 2.603 100 I HA 0.605 5.089 4.170 0.213 -0.186 0.300 100 I C -1.500 174.722 176.117 0.175 0.000 1.017 100 I CA -2.229 59.175 61.300 0.173 0.000 1.098 100 I CB 3.200 41.264 38.000 0.106 0.000 1.279 100 I HN -0.484 7.665 8.210 0.180 0.169 0.437 101 E N 4.518 124.825 120.200 0.177 0.000 2.292 101 E HA 0.241 4.654 4.350 0.106 0.000 0.272 101 E C -2.105 174.595 176.600 0.167 0.000 0.881 101 E CA -2.366 54.115 56.400 0.135 0.000 0.754 101 E CB 3.734 33.496 29.700 0.103 0.000 1.201 101 E HN 0.287 8.767 8.360 0.199 0.000 0.425 102 A N 4.381 127.267 122.820 0.110 0.000 2.332 102 A HA 0.146 4.777 4.320 0.351 -0.101 0.258 102 A C -0.842 176.790 177.584 0.079 0.000 1.087 102 A CA -0.428 51.679 52.037 0.116 0.000 0.802 102 A CB 1.089 19.939 19.000 -0.249 0.000 1.042 102 A HN 0.346 8.513 8.150 0.027 0.000 0.489 103 I N 0.552 121.191 120.570 0.115 0.000 2.498 103 I HA 0.110 4.311 4.170 0.052 0.000 0.290 103 I C -0.788 175.364 176.117 0.058 0.000 1.032 103 I CA -0.521 60.827 61.300 0.080 0.000 1.073 103 I CB 2.605 40.666 38.000 0.101 0.000 1.251 103 I HN 0.426 8.663 8.210 0.212 0.100 0.426 104 D N 3.997 124.411 120.400 0.025 0.000 2.737 104 D HA -0.347 4.295 4.640 0.003 0.000 0.233 104 D C -1.414 174.883 176.300 -0.004 0.000 1.155 104 D CA 1.149 55.158 54.000 0.014 0.000 0.667 104 D CB -0.582 40.237 40.800 0.031 0.000 1.060 104 D HN 0.330 8.712 8.370 0.021 0.000 0.427 105 V N -2.400 117.481 119.914 -0.055 0.000 3.234 105 V HA 0.107 4.188 4.120 -0.065 0.000 0.317 105 V C -0.826 175.201 176.094 -0.112 0.000 1.081 105 V CA -0.821 61.409 62.300 -0.117 0.000 1.037 105 V CB 1.752 33.393 31.823 -0.304 0.000 1.148 105 V HN -0.325 7.814 8.190 -0.065 0.012 0.453 106 D N 1.771 122.096 120.400 -0.125 0.000 2.358 106 D HA -0.020 4.581 4.640 -0.064 0.000 0.244 106 D C 0.550 176.783 176.300 -0.112 0.000 1.163 106 D CA -0.339 53.605 54.000 -0.094 0.000 0.945 106 D CB 2.160 42.914 40.800 -0.077 0.000 1.152 106 D HN -0.152 8.125 8.370 -0.156 0.000 0.451 107 D N 1.689 122.045 120.400 -0.073 0.000 2.123 107 D HA -0.314 4.290 4.640 -0.060 0.000 0.196 107 D C 1.297 177.555 176.300 -0.071 0.000 0.992 107 D CA 3.678 57.642 54.000 -0.060 0.000 0.833 107 D CB 0.345 41.126 40.800 -0.032 0.000 0.954 107 D HN 0.382 8.718 8.370 -0.055 0.000 0.455 108 D N -3.335 117.022 120.400 -0.073 0.000 2.117 108 D HA -0.195 4.420 4.640 -0.040 0.000 0.198 108 D C 2.105 178.336 176.300 -0.115 0.000 0.982 108 D CA 3.489 57.449 54.000 -0.066 0.000 0.828 108 D CB -0.305 40.465 40.800 -0.049 0.000 0.967 108 D HN 0.257 8.587 8.370 -0.067 0.000 0.464 109 T N 1.624 116.063 114.554 -0.193 0.000 2.708 109 T HA -0.361 3.802 4.350 -0.311 0.000 0.266 109 T C 1.842 176.345 174.700 -0.330 0.000 1.037 109 T CA 4.740 66.637 62.100 -0.339 0.000 1.146 109 T CB -0.330 68.227 68.868 -0.518 0.000 0.865 109 T HN -0.693 7.440 8.240 -0.179 0.000 0.435 110 Q N 1.687 121.330 119.800 -0.261 0.000 2.124 110 Q HA -0.315 3.876 4.340 -0.248 0.000 0.202 110 Q C 2.298 178.226 176.000 -0.120 0.000 0.977 110 Q CA 2.803 58.488 55.803 -0.197 0.000 0.850 110 Q CB -0.627 28.027 28.738 -0.140 0.000 0.901 110 Q HN 0.074 8.207 8.270 -0.230 0.000 0.429 111 E N -0.402 119.750 120.200 -0.079 0.000 2.072 111 E HA -0.335 4.008 4.350 -0.012 0.000 0.191 111 E C 2.086 178.681 176.600 -0.010 0.000 0.985 111 E CA 2.663 59.049 56.400 -0.023 0.000 0.801 111 E CB -0.371 29.334 29.700 0.009 0.000 0.750 111 E HN 0.111 8.420 8.360 -0.086 0.000 0.452 112 A N -0.201 122.607 122.820 -0.019 0.000 1.908 112 A HA -0.249 4.134 4.320 0.104 0.000 0.218 112 A C 2.434 180.048 177.584 0.050 0.000 1.181 112 A CA 3.143 55.202 52.037 0.038 0.000 0.627 112 A CB -0.765 18.238 19.000 0.004 0.000 0.818 112 A HN -0.189 7.924 8.150 -0.061 0.000 0.445 113 I N -1.613 118.939 120.570 -0.029 0.000 2.163 113 I HA -0.559 3.662 4.170 0.085 0.000 0.240 113 I C 1.732 177.819 176.117 -0.051 0.000 1.081 113 I CA 3.965 65.265 61.300 0.000 0.000 1.353 113 I CB -0.176 37.787 38.000 -0.061 0.000 1.054 113 I HN -0.558 7.594 8.210 -0.097 0.000 0.407 114 A N -0.286 122.434 122.820 -0.166 0.000 1.908 114 A HA -0.445 3.617 4.320 -0.431 0.000 0.218 114 A C 1.600 178.708 177.584 -0.795 0.000 1.181 114 A CA 3.363 55.136 52.037 -0.439 0.000 0.627 114 A CB -0.998 17.816 19.000 -0.309 0.000 0.818 114 A HN 0.256 8.331 8.150 -0.126 0.000 0.445 115 D N -0.571 119.644 120.400 -0.308 0.000 2.144 115 D HA -0.296 4.377 4.640 0.055 0.000 0.199 115 D C 1.410 177.721 176.300 0.019 0.000 0.984 115 D CA 4.466 58.446 54.000 -0.033 0.000 0.834 115 D CB 0.192 41.116 40.800 0.207 0.000 0.955 115 D HN 0.197 8.384 8.370 -0.122 0.109 0.465 116 W N -0.010 121.200 121.300 -0.150 0.000 2.388 116 W HA -0.290 4.159 4.660 -0.352 0.000 0.294 116 W C 1.676 178.110 176.519 -0.141 0.000 1.212 116 W CA 3.270 60.487 57.345 -0.212 0.000 1.271 116 W CB 0.547 29.889 29.460 -0.197 0.000 1.126 116 W HN -0.308 7.883 8.180 0.162 0.086 0.535 117 L N -2.432 118.666 121.223 -0.207 0.000 2.141 117 L HA -0.504 3.718 4.340 -0.196 0.000 0.209 117 L C 2.552 179.317 176.870 -0.176 0.000 1.094 117 L CA 3.274 57.983 54.840 -0.219 0.000 0.763 117 L CB -0.615 41.343 42.059 -0.168 0.000 0.908 117 L HN 0.214 8.279 8.230 -0.144 0.079 0.437 118 Y N -1.936 118.324 120.300 -0.067 0.000 2.163 118 Y HA -0.362 4.148 4.550 -0.065 0.000 0.288 118 Y C 1.978 177.798 175.900 -0.133 0.000 1.136 118 Y CA 1.465 59.526 58.100 -0.064 0.000 1.147 118 Y CB -1.122 37.339 38.460 0.000 0.000 0.987 118 Y HN 0.004 7.883 8.280 -0.530 0.083 0.509 119 W N -0.121 120.983 121.300 -0.327 0.000 2.338 119 W HA -0.445 3.985 4.660 -0.384 0.000 0.304 119 W C 1.205 177.284 176.519 -0.733 0.000 1.212 119 W CA 3.164 60.132 57.345 -0.628 0.000 1.264 119 W CB 0.201 28.996 29.460 -1.108 0.000 1.142 119 W HN 0.113 8.299 8.180 0.010 0.000 0.512 120 L N 0.116 120.987 121.223 -0.586 0.000 1.989 120 L HA -0.418 3.768 4.340 -0.257 0.000 0.211 120 L C 2.158 178.911 176.870 -0.194 0.000 1.071 120 L CA 3.239 57.865 54.840 -0.356 0.000 0.749 120 L CB -0.486 41.411 42.059 -0.270 0.000 0.890 120 L HN 0.236 7.992 8.230 -0.612 0.106 0.431 121 A N -1.319 121.416 122.820 -0.141 0.000 1.972 121 A HA -0.281 3.997 4.320 -0.071 0.000 0.219 121 A C 1.611 179.123 177.584 -0.121 0.000 1.169 121 A CA 2.520 54.507 52.037 -0.083 0.000 0.635 121 A CB -0.662 18.332 19.000 -0.009 0.000 0.810 121 A HN -0.086 7.987 8.150 -0.127 0.000 0.446 122 R N -1.463 118.931 120.500 -0.177 0.000 2.120 122 R HA -0.211 4.046 4.340 -0.139 0.000 0.234 122 R C 0.212 176.360 176.300 -0.253 0.000 1.123 122 R CA 0.795 56.772 56.100 -0.205 0.000 0.975 122 R CB 0.519 30.679 30.300 -0.234 0.000 0.866 122 R HN 0.163 8.119 8.270 -0.188 0.202 0.446 123 G N -3.811 104.806 108.800 -0.305 0.000 2.145 123 G HA2 -0.324 3.515 3.960 -0.201 0.000 0.176 123 G HA3 -0.324 3.505 3.960 -0.218 0.000 0.176 123 G C -0.344 174.345 174.900 -0.351 0.000 1.013 123 G CA -0.392 44.552 45.100 -0.260 0.000 0.689 123 G HN -0.741 7.220 8.290 -0.322 0.136 0.506 124 Y N -2.643 117.010 120.300 -1.078 0.000 2.501 124 Y HA -0.460 2.164 4.550 -3.210 0.000 0.184 124 Y C -0.614 174.584 175.900 -1.170 0.000 1.695 124 Y CA 1.130 58.250 58.100 -1.632 0.000 1.423 124 Y CB -0.345 37.534 38.460 -0.969 0.000 2.068 124 Y HN -0.552 7.203 8.280 -0.876 0.000 0.253 125 K N -2.690 117.154 120.400 -0.927 0.000 2.562 125 K HA 0.236 4.499 4.320 -0.096 0.000 0.201 125 K C -1.672 175.166 176.600 0.397 0.000 1.131 125 K CA 0.074 56.307 56.287 -0.089 0.000 1.059 125 K CB 1.050 33.631 32.500 0.135 0.000 0.913 125 K HN 0.089 7.481 8.250 -1.429 0.000 0.563 126 F N 0.000 120.170 119.950 0.367 0.000 2.286 126 F HA 0.000 4.679 4.527 0.253 0.000 0.279 126 F CA 0.000 58.220 58.000 0.367 0.000 1.383 126 F CB 0.000 39.281 39.000 0.469 0.000 1.145 126 F HN 0.000 8.406 8.300 0.177 0.000 0.574