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 2wur_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE MADKQKNGIK VNFKTRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGITHG 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 3 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 3 K C 0.000 176.597 176.600 -0.005 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 3 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 4 G N -0.299 108.507 108.800 0.011 0.000 2.469 4 G HA2 -0.309 3.934 3.960 0.085 0.000 0.220 4 G HA3 -0.309 3.692 3.960 0.069 0.000 0.220 4 G C 1.137 176.146 174.900 0.182 0.000 1.136 4 G CA 2.209 47.357 45.100 0.081 0.000 0.759 4 G HN 0.700 8.986 8.290 -0.007 0.000 0.562 5 E N 0.896 121.159 120.200 0.105 0.000 2.160 5 E HA -0.360 4.116 4.350 0.210 0.000 0.195 5 E C 2.276 178.986 176.600 0.184 0.000 0.991 5 E CA 2.489 58.970 56.400 0.135 0.000 0.810 5 E CB -0.913 28.795 29.700 0.013 0.000 0.742 5 E HN 0.536 8.899 8.360 0.038 0.020 0.466 6 E N -0.626 119.624 120.200 0.084 0.000 2.338 6 E HA -0.189 4.189 4.350 0.047 0.000 0.197 6 E C 2.459 179.053 176.600 -0.011 0.000 1.007 6 E CA 1.705 58.126 56.400 0.035 0.000 0.849 6 E CB -0.367 29.329 29.700 -0.006 0.000 0.774 6 E HN -0.517 7.848 8.360 0.055 0.028 0.506 7 L N -1.745 119.444 121.223 -0.056 0.000 2.551 7 L HA -0.150 4.005 4.340 -0.308 0.000 0.228 7 L C 0.529 177.150 176.870 -0.416 0.000 1.153 7 L CA 1.260 55.908 54.840 -0.320 0.000 0.851 7 L CB 0.171 41.882 42.059 -0.579 0.000 0.959 7 L HN -0.695 7.505 8.230 0.023 0.044 0.451 8 F N -5.271 114.706 119.950 0.045 0.000 2.654 8 F HA 0.255 4.877 4.527 0.157 0.000 0.303 8 F C 0.588 176.435 175.800 0.079 0.000 1.099 8 F CA -0.906 57.148 58.000 0.089 0.000 1.270 8 F CB 0.919 39.935 39.000 0.026 0.000 1.024 8 F HN -0.686 7.650 8.300 0.200 0.084 0.548 9 T N -1.824 112.817 114.554 0.144 0.000 3.007 9 T HA -0.112 4.297 4.350 0.098 0.000 0.270 9 T C 0.230 174.994 174.700 0.106 0.000 1.107 9 T CA 1.588 63.747 62.100 0.099 0.000 1.118 9 T CB 0.563 69.463 68.868 0.054 0.000 0.889 9 T HN -0.789 7.448 8.240 0.091 0.058 0.506 10 G N -1.066 107.804 108.800 0.117 0.000 3.175 10 G HA2 0.203 4.219 3.960 0.093 0.000 0.255 10 G HA3 0.203 4.246 3.960 0.138 0.000 0.255 10 G C -1.700 173.301 174.900 0.169 0.000 1.352 10 G CA -1.617 43.558 45.100 0.125 0.000 1.037 10 G HN -0.697 7.612 8.290 0.105 0.044 0.556 11 V N 0.568 120.563 119.914 0.135 0.000 2.508 11 V HA 0.202 4.592 4.120 0.155 -0.177 0.281 11 V C -0.364 175.800 176.094 0.117 0.000 1.041 11 V CA 0.021 62.396 62.300 0.124 0.000 1.016 11 V CB 0.017 31.884 31.823 0.073 0.000 0.984 11 V HN 0.100 8.357 8.190 0.111 0.000 0.478 12 V N 8.794 128.801 119.914 0.155 0.000 2.448 12 V HA 0.530 4.736 4.120 0.144 0.000 0.295 12 V C -2.025 174.116 176.094 0.078 0.000 1.025 12 V CA -3.767 58.641 62.300 0.180 0.000 0.859 12 V CB 2.972 35.026 31.823 0.385 0.000 0.988 12 V HN 0.597 8.885 8.190 0.163 0.000 0.431 13 P HA 0.248 4.782 4.420 -0.042 -0.139 0.271 13 P C -1.269 176.027 177.300 -0.006 0.000 1.218 13 P CA -0.599 62.499 63.100 -0.002 0.000 0.780 13 P CB 0.441 32.148 31.700 0.010 0.000 0.901 14 I N -0.050 120.482 120.570 -0.062 0.000 2.545 14 I HA 0.720 5.097 4.170 -0.010 -0.213 0.292 14 I C -0.993 175.094 176.117 -0.049 0.000 1.040 14 I CA -1.273 59.995 61.300 -0.054 0.000 1.068 14 I CB 4.174 42.101 38.000 -0.121 0.000 1.251 14 I HN 0.059 8.217 8.210 -0.087 0.000 0.424 15 L N 5.606 126.821 121.223 -0.014 0.000 2.381 15 L HA 0.724 5.222 4.340 -0.011 -0.165 0.274 15 L C -1.527 175.370 176.870 0.044 0.000 0.988 15 L CA -1.230 53.612 54.840 0.003 0.000 0.824 15 L CB 3.045 45.110 42.059 0.009 0.000 1.263 15 L HN 0.296 8.523 8.230 -0.005 0.000 0.410 16 V N 3.680 123.645 119.914 0.085 0.000 2.540 16 V HA 0.667 5.062 4.120 0.127 -0.200 0.302 16 V C -1.154 175.031 176.094 0.152 0.000 1.035 16 V CA -1.274 61.120 62.300 0.158 0.000 0.873 16 V CB 3.188 35.206 31.823 0.324 0.000 0.992 16 V HN 0.788 9.019 8.190 0.069 0.000 0.428 17 E N 6.230 126.499 120.200 0.115 0.000 2.246 17 E HA 0.715 5.295 4.350 0.115 -0.161 0.266 17 E C -2.318 174.323 176.600 0.069 0.000 0.880 17 E CA -1.566 54.890 56.400 0.093 0.000 0.762 17 E CB 3.722 33.456 29.700 0.058 0.000 1.180 17 E HN 0.471 8.892 8.360 0.101 0.000 0.416 18 L N 5.704 126.964 121.223 0.061 0.000 2.386 18 L HA 0.734 5.282 4.340 -0.010 -0.214 0.271 18 L C -2.428 174.398 176.870 -0.073 0.000 0.993 18 L CA -1.340 53.501 54.840 0.001 0.000 0.819 18 L CB 4.325 46.401 42.059 0.029 0.000 1.294 18 L HN 0.670 8.952 8.230 0.086 0.000 0.414 19 D N 6.086 126.399 120.400 -0.145 0.000 2.375 19 D HA 0.650 5.251 4.640 -0.278 -0.128 0.247 19 D C -1.021 175.026 176.300 -0.421 0.000 1.061 19 D CA -0.985 52.865 54.000 -0.251 0.000 0.834 19 D CB 3.995 44.700 40.800 -0.160 0.000 1.247 19 D HN -0.044 8.256 8.370 -0.116 0.000 0.489 20 G N -0.317 108.009 108.800 -0.790 0.000 2.619 20 G HA2 0.476 3.436 3.960 -1.667 0.000 0.296 20 G HA3 0.476 4.287 3.960 -0.614 -0.220 0.296 20 G C -3.086 171.357 174.900 -0.761 0.000 1.334 20 G CA -0.810 43.680 45.100 -1.017 0.000 0.934 20 G HN 0.556 8.342 8.290 -0.839 0.000 0.476 21 D N 1.063 121.246 120.400 -0.362 0.000 2.736 21 D HA 0.618 5.453 4.640 -0.039 -0.218 0.243 21 D C -1.887 174.442 176.300 0.048 0.000 1.304 21 D CA -1.096 52.849 54.000 -0.092 0.000 0.934 21 D CB 3.239 43.998 40.800 -0.069 0.000 1.382 21 D HN -0.093 8.086 8.370 -0.318 0.000 0.571 22 V N 5.729 125.763 119.914 0.201 0.000 2.376 22 V HA 0.299 4.701 4.120 0.185 -0.171 0.287 22 V C -0.266 175.956 176.094 0.213 0.000 1.015 22 V CA -1.685 60.725 62.300 0.183 0.000 0.834 22 V CB 1.182 33.044 31.823 0.066 0.000 1.001 22 V HN 0.128 8.491 8.190 0.288 0.000 0.428 23 N N 9.087 127.909 118.700 0.204 0.000 2.725 23 N HA -0.356 4.467 4.740 0.138 0.000 0.249 23 N C -0.022 175.476 175.510 -0.020 0.000 1.103 23 N CA 1.501 54.641 53.050 0.151 0.000 0.707 23 N CB -1.328 37.297 38.487 0.230 0.000 1.043 23 N HN 0.936 9.451 8.380 0.225 0.000 0.553 24 G N -5.305 103.478 108.800 -0.028 0.000 2.199 24 G HA2 -0.541 3.323 3.960 -0.160 0.000 0.254 24 G HA3 -0.541 3.579 3.960 -0.060 -0.196 0.254 24 G C -0.553 174.248 174.900 -0.164 0.000 0.982 24 G CA 0.287 45.319 45.100 -0.113 0.000 0.632 24 G HN -0.080 8.457 8.290 0.032 -0.228 0.529 25 H N 3.233 122.338 119.070 0.058 0.000 2.800 25 H HA -0.009 4.581 4.556 0.056 0.000 0.291 25 H C -0.617 174.800 175.328 0.149 0.000 1.076 25 H CA -0.102 55.993 56.048 0.078 0.000 1.452 25 H CB 0.058 29.850 29.762 0.051 0.000 1.461 25 H HN -0.150 7.943 8.280 -0.009 0.181 0.488 26 K N 5.061 125.569 120.400 0.181 0.000 2.172 26 K HA 0.565 5.077 4.320 0.015 -0.183 0.276 26 K C -0.441 176.281 176.600 0.204 0.000 1.013 26 K CA -1.338 55.006 56.287 0.096 0.000 0.913 26 K CB 0.879 33.387 32.500 0.014 0.000 1.055 26 K HN 0.342 8.676 8.250 0.140 0.000 0.461 27 F N -0.809 119.117 119.950 -0.040 0.000 2.693 27 F HA 0.364 4.871 4.527 -0.033 0.000 0.309 27 F C -2.479 173.294 175.800 -0.046 0.000 1.129 27 F CA -1.594 56.375 58.000 -0.052 0.000 0.948 27 F CB 2.986 41.925 39.000 -0.100 0.000 1.315 27 F HN 0.408 8.496 8.300 -0.353 0.000 0.447 28 S N -0.777 114.988 115.700 0.109 0.000 2.548 28 S HA 0.713 5.303 4.470 -0.066 -0.159 0.286 28 S C -1.567 173.145 174.600 0.188 0.000 1.098 28 S CA -0.861 57.369 58.200 0.050 0.000 0.930 28 S CB 3.477 66.692 63.200 0.024 0.000 1.070 28 S HN -0.082 8.343 8.310 0.192 0.000 0.480 29 V N 3.169 123.192 119.914 0.182 0.000 2.709 29 V HA 0.638 5.144 4.120 0.310 -0.200 0.308 29 V C -1.424 174.816 176.094 0.243 0.000 1.062 29 V CA -1.670 60.794 62.300 0.274 0.000 0.901 29 V CB 3.381 35.401 31.823 0.329 0.000 1.003 29 V HN 0.520 8.781 8.190 0.118 0.000 0.425 30 S N 5.694 121.552 115.700 0.265 0.000 2.502 30 S HA 0.791 5.559 4.470 0.197 -0.180 0.304 30 S C -1.031 173.719 174.600 0.250 0.000 1.097 30 S CA -1.107 57.220 58.200 0.212 0.000 1.045 30 S CB 2.802 66.080 63.200 0.130 0.000 1.019 30 S HN 0.448 8.930 8.310 0.286 0.000 0.481 31 G N 1.300 110.226 108.800 0.211 0.000 2.524 31 G HA2 0.680 4.606 3.960 -0.057 0.000 0.310 31 G HA3 0.680 4.780 3.960 -0.099 -0.200 0.310 31 G C -2.675 172.153 174.900 -0.121 0.000 1.279 31 G CA -1.205 43.884 45.100 -0.018 0.000 0.974 31 G HN 0.855 9.161 8.290 0.207 0.108 0.484 32 E N 1.324 121.384 120.200 -0.234 0.000 2.340 32 E HA 1.011 5.468 4.350 -0.135 -0.188 0.273 32 E C -0.923 175.530 176.600 -0.244 0.000 0.891 32 E CA -1.833 54.461 56.400 -0.177 0.000 0.757 32 E CB 4.976 34.607 29.700 -0.114 0.000 1.231 32 E HN -0.044 8.127 8.360 -0.315 0.000 0.439 33 G N 0.539 109.220 108.800 -0.197 0.000 2.441 33 G HA2 0.374 4.594 3.960 -0.252 0.000 0.225 33 G HA3 0.374 4.227 3.960 -0.179 0.000 0.225 33 G C -2.977 171.811 174.900 -0.187 0.000 1.200 33 G CA 0.990 45.966 45.100 -0.207 0.000 0.947 33 G HN -0.038 8.155 8.290 -0.160 0.000 0.484 34 E N -1.662 118.403 120.200 -0.226 0.000 2.392 34 E HA 0.811 5.186 4.350 -0.224 -0.159 0.279 34 E C -2.107 174.274 176.600 -0.365 0.000 0.964 34 E CA -1.907 54.355 56.400 -0.230 0.000 0.777 34 E CB 4.347 33.967 29.700 -0.132 0.000 1.249 34 E HN 0.206 8.420 8.360 -0.244 0.000 0.449 35 G N -1.332 107.168 108.800 -0.501 0.000 2.524 35 G HA2 0.458 3.415 3.960 -1.671 0.000 0.310 35 G HA3 0.458 4.246 3.960 -0.532 -0.147 0.310 35 G C -3.002 171.847 174.900 -0.086 0.000 1.279 35 G CA -1.027 43.649 45.100 -0.706 0.000 0.974 35 G HN 0.369 8.428 8.290 -0.385 0.000 0.484 36 D N 2.058 122.528 120.400 0.117 0.000 2.363 36 D HA 0.538 5.378 4.640 0.332 0.000 0.258 36 D C -0.300 176.206 176.300 0.343 0.000 1.259 36 D CA -1.568 52.609 54.000 0.295 0.000 0.921 36 D CB 1.814 42.797 40.800 0.304 0.000 1.201 36 D HN 0.276 8.674 8.370 0.048 0.000 0.524 37 A N 5.037 128.117 122.820 0.434 0.000 2.019 37 A HA -0.121 4.552 4.320 0.297 -0.175 0.219 37 A C 1.843 179.486 177.584 0.097 0.000 1.164 37 A CA 2.378 54.588 52.037 0.289 0.000 0.644 37 A CB -0.074 19.055 19.000 0.215 0.000 0.805 37 A HN 0.492 8.980 8.150 0.563 0.000 0.449 38 T N 0.822 115.369 114.554 -0.011 0.000 2.778 38 T HA -0.377 3.833 4.350 -0.234 0.000 0.269 38 T C 0.198 174.547 174.700 -0.585 0.000 1.050 38 T CA 4.442 66.327 62.100 -0.359 0.000 1.137 38 T CB 0.036 68.574 68.868 -0.550 0.000 0.860 38 T HN 0.173 8.426 8.240 0.077 0.033 0.468 39 Y N -4.175 116.210 120.300 0.142 0.000 2.612 39 Y HA 0.021 4.643 4.550 0.121 0.000 0.250 39 Y C -0.358 175.660 175.900 0.196 0.000 1.175 39 Y CA -1.386 56.803 58.100 0.149 0.000 1.205 39 Y CB -0.406 38.147 38.460 0.154 0.000 1.201 39 Y HN -0.698 7.555 8.280 0.016 0.037 0.532 40 G N -0.073 108.857 108.800 0.217 0.000 2.258 40 G HA2 -0.494 3.699 3.960 0.189 0.000 0.274 40 G HA3 -0.494 3.787 3.960 0.159 -0.225 0.274 40 G C -1.093 173.930 174.900 0.204 0.000 1.021 40 G CA 0.926 46.147 45.100 0.201 0.000 0.798 40 G HN -0.358 7.825 8.290 0.151 0.197 0.507 41 K N -0.138 120.368 120.400 0.177 0.000 2.270 41 K HA 0.864 5.223 4.320 -0.244 -0.186 0.255 41 K C -2.040 174.470 176.600 -0.149 0.000 0.936 41 K CA -1.625 54.635 56.287 -0.044 0.000 0.809 41 K CB 3.532 36.094 32.500 0.104 0.000 1.131 41 K HN -0.704 7.675 8.250 0.225 0.006 0.427 42 L N 5.379 126.416 121.223 -0.310 0.000 2.386 42 L HA 0.761 5.023 4.340 -0.347 -0.130 0.271 42 L C -1.489 175.195 176.870 -0.309 0.000 0.993 42 L CA -1.326 53.328 54.840 -0.309 0.000 0.819 42 L CB 3.957 45.876 42.059 -0.234 0.000 1.294 42 L HN 0.599 8.566 8.230 -0.438 0.000 0.414 43 T N 1.296 115.688 114.554 -0.270 0.000 2.847 43 T HA 0.817 5.215 4.350 -0.220 -0.180 0.291 43 T C -1.083 173.466 174.700 -0.251 0.000 0.998 43 T CA -1.468 60.495 62.100 -0.227 0.000 0.967 43 T CB 1.147 69.909 68.868 -0.176 0.000 0.954 43 T HN 0.482 8.550 8.240 -0.287 0.000 0.441 44 L N 5.034 126.088 121.223 -0.280 0.000 2.409 44 L HA 0.533 4.755 4.340 -0.431 -0.141 0.262 44 L C -2.531 174.030 176.870 -0.516 0.000 0.992 44 L CA -0.868 53.690 54.840 -0.470 0.000 0.817 44 L CB 4.927 46.593 42.059 -0.656 0.000 1.350 44 L HN 0.672 8.762 8.230 -0.234 0.000 0.411 45 K N 1.856 121.916 120.400 -0.566 0.000 2.413 45 K HA 0.608 4.913 4.320 -0.298 -0.164 0.257 45 K C -1.602 174.708 176.600 -0.483 0.000 0.946 45 K CA -1.408 54.645 56.287 -0.390 0.000 0.823 45 K CB 3.119 35.502 32.500 -0.194 0.000 1.109 45 K HN 0.393 8.316 8.250 -0.544 0.000 0.427 46 F N 6.110 126.019 119.950 -0.068 0.000 2.436 46 F HA 0.516 5.250 4.527 0.054 -0.175 0.340 46 F C -0.904 174.909 175.800 0.022 0.000 1.113 46 F CA -1.510 56.485 58.000 -0.008 0.000 1.022 46 F CB 2.958 41.958 39.000 0.000 0.000 1.128 46 F HN 0.643 8.883 8.300 -0.101 0.000 0.466 47 I N 1.556 122.334 120.570 0.347 0.000 2.433 47 I HA 0.398 4.901 4.170 0.351 -0.123 0.292 47 I C -1.446 174.946 176.117 0.458 0.000 1.001 47 I CA -3.113 58.390 61.300 0.337 0.000 1.119 47 I CB 2.428 40.542 38.000 0.190 0.000 1.289 47 I HN 0.756 9.176 8.210 0.350 0.000 0.438 48 C N 9.111 128.728 119.300 0.528 0.000 2.540 48 C HA 0.326 5.154 4.460 0.334 -0.167 0.377 48 C C 2.074 177.198 174.990 0.222 0.000 1.274 48 C CA -0.957 58.270 59.018 0.347 0.000 1.718 48 C CB -0.825 27.063 27.740 0.247 0.000 2.391 48 C HN 0.348 8.948 8.230 0.617 0.000 0.565 49 T N 8.650 123.313 114.554 0.183 0.000 3.129 49 T HA -0.009 4.414 4.350 0.121 0.000 0.251 49 T C 0.495 175.255 174.700 0.099 0.000 1.117 49 T CA 2.104 64.280 62.100 0.126 0.000 1.034 49 T CB -0.283 68.649 68.868 0.107 0.000 0.968 49 T HN 0.480 8.837 8.240 0.196 0.000 0.526 50 T N -2.102 112.516 114.554 0.107 0.000 3.054 50 T HA 0.190 4.581 4.350 0.069 0.000 0.255 50 T C 0.367 175.109 174.700 0.071 0.000 1.035 50 T CA -0.489 61.661 62.100 0.084 0.000 0.941 50 T CB 1.191 70.118 68.868 0.098 0.000 1.026 50 T HN -0.487 7.765 8.240 0.129 0.065 0.533 51 G N 2.630 111.474 108.800 0.074 0.000 2.348 51 G HA2 -0.214 3.770 3.960 0.040 0.000 0.199 51 G HA3 -0.214 3.779 3.960 0.056 0.000 0.199 51 G C -1.950 172.977 174.900 0.044 0.000 1.235 51 G CA -0.541 44.591 45.100 0.054 0.000 1.264 51 G HN -0.789 7.501 8.290 0.092 0.056 0.543 52 K N 1.821 122.223 120.400 0.003 0.000 2.322 52 K HA -0.132 4.293 4.320 -0.011 -0.112 0.283 52 K C 0.275 176.797 176.600 -0.129 0.000 1.042 52 K CA -0.030 56.230 56.287 -0.044 0.000 0.958 52 K CB 0.562 33.016 32.500 -0.077 0.000 0.984 52 K HN -0.093 8.157 8.250 0.000 0.000 0.473 53 L N 7.666 128.755 121.223 -0.223 0.000 2.410 53 L HA 0.074 4.117 4.340 -0.495 0.000 0.273 53 L C -1.270 175.324 176.870 -0.461 0.000 1.152 53 L CA -1.788 52.754 54.840 -0.496 0.000 0.855 53 L CB 0.937 42.451 42.059 -0.909 0.000 1.129 53 L HN 0.205 8.705 8.230 -0.158 -0.365 0.463 54 P HA 0.145 4.379 4.420 -0.309 0.000 0.255 54 P C -1.832 175.245 177.300 -0.371 0.000 1.248 54 P CA 0.218 63.070 63.100 -0.414 0.000 0.807 54 P CB 0.182 31.626 31.700 -0.426 0.000 1.150 55 V N -6.582 113.005 119.914 -0.546 0.000 3.074 55 V HA 0.355 4.042 4.120 -0.722 0.000 0.314 55 V C -2.662 173.126 176.094 -0.510 0.000 1.117 55 V CA -4.597 57.336 62.300 -0.613 0.000 1.014 55 V CB 0.141 31.599 31.823 -0.608 0.000 1.057 55 V HN -0.797 6.905 8.190 -0.703 0.066 0.438 56 P HA 0.205 4.588 4.420 -0.063 0.000 0.271 56 P C 0.613 177.834 177.300 -0.133 0.000 1.216 56 P CA -0.220 62.757 63.100 -0.204 0.000 0.776 56 P CB 0.978 32.575 31.700 -0.173 0.000 0.881 57 W N 2.748 124.071 121.300 0.038 0.000 2.321 57 W HA -0.284 4.373 4.660 -0.005 0.000 0.306 57 W C 0.164 176.716 176.519 0.055 0.000 1.217 57 W CA 4.990 62.370 57.345 0.059 0.000 1.257 57 W CB -2.225 27.358 29.460 0.206 0.000 1.145 57 W HN 0.502 8.807 8.180 0.208 0.000 0.509 58 P HA -0.157 4.490 4.420 0.379 0.000 0.220 58 P C 1.039 178.506 177.300 0.280 0.000 1.148 58 P CA 2.299 65.605 63.100 0.344 0.000 0.803 58 P CB -0.282 31.629 31.700 0.353 0.000 0.782 59 T N -3.201 111.404 114.554 0.085 0.000 3.051 59 T HA -0.217 4.193 4.350 0.100 0.000 0.269 59 T C 0.685 175.601 174.700 0.360 0.000 1.127 59 T CA 2.546 64.722 62.100 0.128 0.000 1.107 59 T CB -0.336 68.484 68.868 -0.080 0.000 0.898 59 T HN -0.327 7.898 8.240 0.026 0.031 0.517 60 L N -2.411 118.953 121.223 0.234 0.000 2.616 60 L HA 0.256 4.743 4.340 0.245 0.000 0.229 60 L C 0.476 177.422 176.870 0.128 0.000 1.110 60 L CA 0.070 55.019 54.840 0.181 0.000 0.884 60 L CB 0.309 42.398 42.059 0.049 0.000 1.115 60 L HN -0.485 7.694 8.230 0.189 0.164 0.481 61 V N 0.166 120.163 119.914 0.138 0.000 2.252 61 V HA -0.377 3.675 4.120 -0.113 0.000 0.249 61 V C 1.407 177.541 176.094 0.066 0.000 1.056 61 V CA 3.935 66.221 62.300 -0.023 0.000 1.022 61 V CB -0.680 30.943 31.823 -0.334 0.000 0.641 61 V HN -0.727 7.594 8.190 0.219 0.000 0.445 62 T N -5.608 109.099 114.554 0.256 0.000 2.867 62 T HA -0.268 4.211 4.350 0.215 0.000 0.268 62 T C 1.495 176.351 174.700 0.261 0.000 1.057 62 T CA 2.935 65.213 62.100 0.296 0.000 1.136 62 T CB -0.112 69.050 68.868 0.490 0.000 0.874 62 T HN 0.302 8.763 8.240 0.368 0.000 0.466 63 T N 3.587 118.288 114.554 0.244 0.000 2.737 63 T HA -0.201 4.280 4.350 0.217 0.000 0.265 63 T C 0.688 175.462 174.700 0.123 0.000 1.038 63 T CA 3.244 65.457 62.100 0.189 0.000 1.144 63 T CB -0.052 68.917 68.868 0.168 0.000 0.866 63 T HN -0.263 8.121 8.240 0.268 0.016 0.434 69 Q N 2.290 122.020 119.800 -0.118 0.000 2.488 69 Q HA -0.080 4.069 4.340 -0.317 0.000 0.211 69 Q C 1.369 176.983 176.000 -0.643 0.000 0.967 69 Q CA 1.819 57.312 55.803 -0.516 0.000 0.926 69 Q CB -0.272 27.838 28.738 -1.046 0.000 0.992 69 Q HN 0.377 8.625 8.270 -0.036 0.000 0.506 70 C N -2.922 116.162 119.300 -0.360 0.000 2.409 70 C HA -0.168 4.085 4.460 -0.344 0.000 0.288 70 C C 1.004 175.535 174.990 -0.764 0.000 1.395 70 C CA 1.186 59.907 59.018 -0.495 0.000 1.792 70 C CB -2.209 25.221 27.740 -0.516 0.000 1.847 70 C HN -0.365 7.722 8.230 -0.162 0.045 0.534 71 F N -0.748 119.098 119.950 -0.175 0.000 2.732 71 F HA 0.047 4.532 4.527 -0.070 0.000 0.303 71 F C -0.764 175.002 175.800 -0.058 0.000 1.110 71 F CA 0.333 58.288 58.000 -0.075 0.000 1.355 71 F CB -0.571 38.432 39.000 0.005 0.000 1.081 71 F HN -0.332 7.837 8.300 -0.126 0.055 0.565 72 S N 0.373 116.078 115.700 0.008 0.000 2.572 72 S HA -0.207 4.382 4.470 0.025 -0.103 0.279 72 S C -0.927 173.723 174.600 0.083 0.000 1.341 72 S CA 1.781 59.998 58.200 0.028 0.000 1.043 72 S CB 0.625 63.822 63.200 -0.005 0.000 0.887 72 S HN -0.643 7.555 8.310 -0.085 0.061 0.516 73 R N 4.200 124.724 120.500 0.041 0.000 2.210 73 R HA 0.221 4.702 4.340 0.073 -0.097 0.338 73 R C -1.323 174.962 176.300 -0.026 0.000 1.062 73 R CA -0.490 55.632 56.100 0.037 0.000 0.902 73 R CB 1.127 31.438 30.300 0.019 0.000 1.050 73 R HN -0.104 8.176 8.270 0.016 0.000 0.461 74 Y N 7.863 128.128 120.300 -0.058 0.000 2.341 74 Y HA 0.263 4.754 4.550 -0.099 0.000 0.340 74 Y C -2.087 173.749 175.900 -0.107 0.000 0.997 74 Y CA -1.864 56.182 58.100 -0.089 0.000 1.149 74 Y CB 0.641 39.051 38.460 -0.083 0.000 1.171 74 Y HN 0.424 8.884 8.280 0.299 0.000 0.494 75 P HA -0.058 4.353 4.420 -0.015 0.000 0.269 75 P C 0.312 177.581 177.300 -0.052 0.000 1.217 75 P CA 0.209 63.272 63.100 -0.062 0.000 0.783 75 P CB 1.200 32.852 31.700 -0.080 0.000 0.898 76 D N 0.554 120.968 120.400 0.024 0.000 2.154 76 D HA -0.426 4.230 4.640 0.027 0.000 0.190 76 D C 1.822 178.156 176.300 0.057 0.000 1.003 76 D CA 3.982 58.009 54.000 0.045 0.000 0.849 76 D CB 0.043 40.884 40.800 0.069 0.000 0.942 76 D HN 0.407 8.804 8.370 0.044 0.000 0.446 77 H N -5.017 114.082 119.070 0.049 0.000 2.518 77 H HA -0.178 4.417 4.556 0.065 0.000 0.289 77 H C 0.142 175.538 175.328 0.112 0.000 1.051 77 H CA 1.928 58.019 56.048 0.071 0.000 1.280 77 H CB -0.396 29.404 29.762 0.063 0.000 1.380 77 H HN -0.020 8.386 8.280 0.235 0.014 0.566 78 M N -4.830 114.624 119.600 -0.244 0.000 2.705 78 M HA 0.485 5.046 4.480 0.136 0.000 0.387 78 M C -0.036 176.306 176.300 0.071 0.000 1.204 78 M CA -1.029 54.248 55.300 -0.038 0.000 0.905 78 M CB 1.241 33.729 32.600 -0.187 0.000 1.394 78 M HN -0.560 7.469 8.290 -0.325 0.065 0.515 79 K N 1.126 121.523 120.400 -0.004 0.000 2.211 79 K HA -0.357 3.949 4.320 -0.022 0.000 0.204 79 K C 1.910 178.403 176.600 -0.178 0.000 1.047 79 K CA 3.193 59.447 56.287 -0.054 0.000 0.935 79 K CB -0.776 31.692 32.500 -0.055 0.000 0.728 79 K HN -0.658 7.582 8.250 -0.017 0.000 0.452 80 R N -5.272 115.101 120.500 -0.211 0.000 2.285 80 R HA -0.164 4.026 4.340 -0.250 0.000 0.213 80 R C 0.621 176.648 176.300 -0.455 0.000 1.068 80 R CA 1.994 57.896 56.100 -0.329 0.000 1.004 80 R CB -1.163 28.923 30.300 -0.357 0.000 0.873 80 R HN 0.184 8.322 8.270 -0.164 0.033 0.467 81 H N -2.914 116.032 119.070 -0.208 0.000 2.539 81 H HA 0.163 4.622 4.556 -0.161 0.000 0.269 81 H C -0.502 174.582 175.328 -0.405 0.000 0.980 81 H CA 0.613 56.509 56.048 -0.252 0.000 1.152 81 H CB 0.085 29.618 29.762 -0.382 0.000 1.407 81 H HN -0.449 7.627 8.280 -0.232 0.065 0.564 82 D N 0.654 120.677 120.400 -0.628 0.000 2.522 82 D HA 0.073 4.053 4.640 -1.099 0.000 0.218 82 D C -0.642 175.440 176.300 -0.363 0.000 1.149 82 D CA -2.414 51.048 54.000 -0.897 0.000 0.981 82 D CB -1.118 38.987 40.800 -1.159 0.000 1.041 82 D HN -0.818 7.155 8.370 -0.529 0.079 0.518 83 F N 6.620 126.324 119.950 -0.409 0.000 2.126 83 F HA -0.281 4.213 4.527 -0.268 -0.127 0.299 83 F C 0.919 176.531 175.800 -0.313 0.000 1.096 83 F CA 3.182 60.950 58.000 -0.386 0.000 1.255 83 F CB 0.377 39.067 39.000 -0.517 0.000 0.997 83 F HN -0.596 7.617 8.300 -0.143 0.000 0.479 84 F N -3.106 116.749 119.950 -0.157 0.000 2.095 84 F HA -0.421 3.941 4.527 -0.275 0.000 0.298 84 F C 0.903 176.597 175.800 -0.177 0.000 1.104 84 F CA 3.527 61.421 58.000 -0.177 0.000 1.232 84 F CB -0.822 38.150 39.000 -0.047 0.000 0.987 84 F HN -0.683 7.486 8.300 -0.298 -0.048 0.475 85 K N -3.463 116.882 120.400 -0.091 0.000 2.155 85 K HA -0.251 4.008 4.320 -0.102 0.000 0.203 85 K C 2.319 178.875 176.600 -0.073 0.000 1.052 85 K CA 2.055 58.258 56.287 -0.139 0.000 0.948 85 K CB -0.005 32.344 32.500 -0.253 0.000 0.728 85 K HN -0.709 7.745 8.250 -0.100 -0.264 0.448 86 S N 0.494 116.073 115.700 -0.200 0.000 2.383 86 S HA -0.294 4.097 4.470 -0.131 0.000 0.229 86 S C 1.409 175.894 174.600 -0.192 0.000 1.030 86 S CA 2.682 60.761 58.200 -0.202 0.000 1.002 86 S CB -0.179 62.860 63.200 -0.268 0.000 0.829 86 S HN -0.687 7.380 8.310 -0.262 0.086 0.467 87 A N -0.338 122.306 122.820 -0.293 0.000 2.206 87 A HA -0.025 4.186 4.320 -0.181 0.000 0.211 87 A C -0.344 177.244 177.584 0.007 0.000 1.158 87 A CA 0.786 52.710 52.037 -0.189 0.000 0.761 87 A CB 0.128 18.968 19.000 -0.266 0.000 0.801 87 A HN -0.650 7.230 8.150 -0.396 0.032 0.473 88 M N -2.197 117.453 119.600 0.084 0.000 2.288 88 M HA 0.265 4.864 4.480 0.199 0.000 0.334 88 M C -1.565 174.798 176.300 0.105 0.000 1.150 88 M CA -3.077 52.341 55.300 0.197 0.000 1.118 88 M CB -0.817 32.046 32.600 0.437 0.000 1.501 88 M HN -0.718 7.431 8.290 0.063 0.179 0.462 89 P HA 0.071 4.727 4.420 0.394 0.000 0.240 89 P C 0.847 178.247 177.300 0.168 0.000 1.190 89 P CA 0.848 64.058 63.100 0.184 0.000 0.781 89 P CB 0.804 32.507 31.700 0.004 0.000 0.931 90 E N -1.051 119.203 120.200 0.089 0.000 2.110 90 E HA -0.335 4.054 4.350 0.064 0.000 0.193 90 E C 0.514 177.147 176.600 0.057 0.000 0.988 90 E CA 1.885 58.324 56.400 0.065 0.000 0.804 90 E CB 0.262 29.989 29.700 0.047 0.000 0.745 90 E HN -0.005 8.396 8.360 0.069 0.000 0.458 91 G N -4.371 104.463 108.800 0.056 0.000 2.582 91 G HA2 -0.271 3.775 3.960 -0.080 0.000 0.222 91 G HA3 -0.271 3.646 3.960 -0.050 0.013 0.222 91 G C -2.237 172.708 174.900 0.074 0.000 1.311 91 G CA -0.549 44.538 45.100 -0.021 0.000 0.915 91 G HN -0.406 7.919 8.290 0.074 0.009 0.528 92 Y N -5.677 114.692 120.300 0.115 0.000 2.588 92 Y HA 0.755 5.510 4.550 0.161 -0.109 0.343 92 Y C -1.966 174.031 175.900 0.163 0.000 1.065 92 Y CA -2.306 55.897 58.100 0.172 0.000 1.038 92 Y CB 2.948 41.587 38.460 0.297 0.000 1.297 92 Y HN 0.074 8.104 8.280 -0.417 0.000 0.467 93 V N 0.752 120.892 119.914 0.377 0.000 2.465 93 V HA 0.291 4.734 4.120 0.228 -0.186 0.279 93 V C -1.178 175.144 176.094 0.379 0.000 1.045 93 V CA -0.781 61.691 62.300 0.287 0.000 0.938 93 V CB 0.381 32.316 31.823 0.187 0.000 0.986 93 V HN 0.381 8.794 8.190 0.372 0.000 0.467 94 Q N 7.682 127.690 119.800 0.346 0.000 2.327 94 Q HA 0.596 5.291 4.340 0.301 -0.175 0.270 94 Q C -1.498 174.632 176.000 0.217 0.000 1.022 94 Q CA -1.786 54.211 55.803 0.324 0.000 0.773 94 Q CB 2.990 31.979 28.738 0.418 0.000 1.251 94 Q HN 0.605 9.049 8.270 0.289 0.000 0.457 95 E N 7.358 127.664 120.200 0.176 0.000 2.212 95 E HA 0.845 5.449 4.350 0.131 -0.176 0.268 95 E C -1.227 175.459 176.600 0.143 0.000 0.902 95 E CA -1.389 55.094 56.400 0.138 0.000 0.779 95 E CB 3.941 33.706 29.700 0.108 0.000 1.172 95 E HN 0.433 8.898 8.360 0.174 0.000 0.409 96 R N 1.261 121.835 120.500 0.124 0.000 2.808 96 R HA 1.047 5.682 4.340 0.135 -0.213 0.272 96 R C -1.037 175.293 176.300 0.051 0.000 0.995 96 R CA -1.644 54.525 56.100 0.115 0.000 0.917 96 R CB 4.803 35.185 30.300 0.137 0.000 1.217 96 R HN 0.427 8.764 8.270 0.112 0.000 0.471 97 T N 3.239 117.804 114.554 0.018 0.000 2.807 97 T HA 0.740 5.171 4.350 -0.174 -0.184 0.279 97 T C -1.235 173.308 174.700 -0.262 0.000 0.993 97 T CA -0.287 61.707 62.100 -0.177 0.000 0.970 97 T CB 1.744 70.424 68.868 -0.314 0.000 0.950 97 T HN 0.327 8.623 8.240 0.094 0.000 0.441 98 I N 5.591 125.909 120.570 -0.421 0.000 2.382 98 I HA 0.431 4.448 4.170 -0.565 -0.186 0.285 98 I C -1.691 174.046 176.117 -0.633 0.000 1.007 98 I CA -1.033 59.918 61.300 -0.581 0.000 1.142 98 I CB 1.731 39.332 38.000 -0.666 0.000 1.289 98 I HN 0.890 8.888 8.210 -0.355 0.000 0.453 99 F N 6.510 126.235 119.950 -0.374 0.000 2.361 99 F HA 0.249 4.671 4.527 -0.176 0.000 0.364 99 F C -0.656 174.922 175.800 -0.370 0.000 1.120 99 F CA -1.368 56.480 58.000 -0.253 0.000 1.102 99 F CB 0.799 39.730 39.000 -0.115 0.000 1.183 99 F HN 0.639 8.880 8.300 -0.098 0.000 0.476 100 F N 4.595 124.521 119.950 -0.039 0.000 2.445 100 F HA 0.173 4.857 4.527 -0.002 -0.159 0.359 100 F C 0.213 176.011 175.800 -0.003 0.000 1.101 100 F CA -0.211 57.773 58.000 -0.027 0.000 1.177 100 F CB 0.371 39.354 39.000 -0.029 0.000 1.110 100 F HN 0.431 8.800 8.300 0.116 0.000 0.522 101 K N 5.550 126.027 120.400 0.128 0.000 2.489 101 K HA -0.349 4.004 4.320 0.054 0.000 0.278 101 K C -0.091 176.555 176.600 0.078 0.000 1.000 101 K CA 2.220 58.552 56.287 0.075 0.000 1.012 101 K CB 0.446 32.976 32.500 0.050 0.000 0.903 101 K HN -0.191 8.127 8.250 0.113 0.000 0.485 102 D N 0.863 121.286 120.400 0.039 0.000 3.059 102 D HA -0.349 4.296 4.640 0.008 0.000 0.220 102 D C -1.558 174.751 176.300 0.015 0.000 1.169 102 D CA 1.885 55.898 54.000 0.023 0.000 0.902 102 D CB -0.600 40.217 40.800 0.028 0.000 1.116 102 D HN 0.420 8.806 8.370 0.026 0.000 0.417 103 D N -2.783 117.620 120.400 0.006 0.000 3.158 103 D HA 0.208 4.801 4.640 -0.077 0.000 0.314 103 D C -0.717 175.429 176.300 -0.256 0.000 1.308 103 D CA -1.119 52.837 54.000 -0.072 0.000 1.001 103 D CB 2.828 43.647 40.800 0.032 0.000 1.389 103 D HN -0.444 7.893 8.370 0.025 0.048 0.595 104 G N -2.066 106.257 108.800 -0.795 0.000 2.535 104 G HA2 0.096 2.653 3.960 -2.492 0.000 0.282 104 G HA3 0.096 3.617 3.960 -0.739 -0.005 0.282 104 G C -2.065 172.342 174.900 -0.822 0.000 1.350 104 G CA -0.476 43.824 45.100 -1.333 0.000 1.039 104 G HN -0.047 7.716 8.290 -0.878 0.000 0.509 105 N N -3.635 114.728 118.700 -0.562 0.000 2.242 105 N HA 0.812 5.691 4.740 -0.026 -0.155 0.292 105 N C -1.532 174.148 175.510 0.283 0.000 1.125 105 N CA -1.378 51.598 53.050 -0.123 0.000 0.783 105 N CB 3.792 42.055 38.487 -0.373 0.000 1.558 105 N HN -0.149 7.855 8.380 -0.626 0.000 0.472 106 Y N -1.546 118.867 120.300 0.188 0.000 2.342 106 Y HA 0.490 5.321 4.550 0.193 -0.165 0.334 106 Y C -0.050 175.825 175.900 -0.043 0.000 1.067 106 Y CA -3.237 54.952 58.100 0.149 0.000 1.128 106 Y CB 1.814 40.399 38.460 0.208 0.000 1.200 106 Y HN 0.274 8.657 8.280 0.171 0.000 0.464 107 K N 2.962 123.445 120.400 0.138 0.000 2.323 107 K HA 0.835 5.346 4.320 0.012 -0.184 0.259 107 K C -0.811 175.820 176.600 0.052 0.000 0.947 107 K CA -1.416 54.896 56.287 0.041 0.000 0.819 107 K CB 3.012 35.517 32.500 0.008 0.000 1.109 107 K HN 0.884 9.232 8.250 0.163 0.000 0.429 108 T N 1.275 115.864 114.554 0.059 0.000 2.900 108 T HA 0.917 5.476 4.350 0.031 -0.190 0.295 108 T C -1.466 173.274 174.700 0.067 0.000 1.044 108 T CA -2.229 59.906 62.100 0.058 0.000 0.995 108 T CB 3.640 72.561 68.868 0.088 0.000 1.072 108 T HN 0.627 8.903 8.240 0.060 0.000 0.473 109 R N 3.206 123.740 120.500 0.057 0.000 2.532 109 R HA 0.566 5.083 4.340 0.091 -0.122 0.297 109 R C -2.765 173.579 176.300 0.074 0.000 0.984 109 R CA -0.948 55.195 56.100 0.071 0.000 0.884 109 R CB 3.703 34.036 30.300 0.054 0.000 1.182 109 R HN 0.291 8.585 8.270 0.040 0.000 0.442 110 A N 5.557 128.439 122.820 0.103 0.000 2.498 110 A HA 1.118 5.687 4.320 0.072 -0.205 0.298 110 A C -2.186 175.459 177.584 0.101 0.000 1.075 110 A CA -1.854 50.242 52.037 0.098 0.000 0.714 110 A CB 4.346 23.420 19.000 0.125 0.000 1.299 110 A HN 0.679 8.904 8.150 0.124 0.000 0.407 111 E N 0.987 121.222 120.200 0.058 0.000 2.176 111 E HA 0.647 5.176 4.350 0.045 -0.152 0.267 111 E C -1.415 175.157 176.600 -0.045 0.000 0.893 111 E CA -1.522 54.893 56.400 0.024 0.000 0.761 111 E CB 3.231 32.944 29.700 0.021 0.000 1.133 111 E HN 0.112 8.501 8.360 0.048 0.000 0.409 112 V N 5.030 124.832 119.914 -0.188 0.000 2.378 112 V HA 0.951 5.201 4.120 -0.184 -0.240 0.288 112 V C -1.468 174.413 176.094 -0.356 0.000 1.016 112 V CA -1.884 60.224 62.300 -0.320 0.000 0.840 112 V CB 0.727 32.212 31.823 -0.563 0.000 0.994 112 V HN 0.531 8.590 8.190 -0.219 0.000 0.431 113 K N 3.005 123.272 120.400 -0.223 0.000 2.658 113 K HA 0.552 4.794 4.320 -0.130 0.000 0.293 113 K C -1.924 174.582 176.600 -0.157 0.000 1.026 113 K CA -1.589 54.617 56.287 -0.136 0.000 0.871 113 K CB 3.725 36.201 32.500 -0.041 0.000 1.524 113 K HN 0.241 8.374 8.250 -0.195 0.000 0.400 114 F N -0.085 119.850 119.950 -0.025 0.000 2.443 114 F HA 0.271 4.986 4.527 -0.013 -0.196 0.353 114 F C 0.476 176.266 175.800 -0.016 0.000 1.101 114 F CA 1.036 59.022 58.000 -0.023 0.000 1.226 114 F CB 0.986 39.957 39.000 -0.049 0.000 1.140 114 F HN -0.319 8.136 8.300 0.258 0.000 0.557 115 E N 3.700 123.987 120.200 0.145 0.000 2.186 115 E HA 0.171 4.574 4.350 0.090 0.000 0.255 115 E C 0.177 176.842 176.600 0.108 0.000 0.881 115 E CA -0.971 55.486 56.400 0.094 0.000 0.752 115 E CB 1.342 31.070 29.700 0.047 0.000 1.176 115 E HN 0.209 8.641 8.360 0.120 0.000 0.421 116 G N 7.651 116.507 108.800 0.093 0.000 2.574 116 G HA2 -0.349 3.646 3.960 0.058 0.000 0.286 116 G HA3 -0.349 3.636 3.960 0.042 0.000 0.286 116 G C -0.699 174.274 174.900 0.122 0.000 1.212 116 G CA 0.711 45.854 45.100 0.072 0.000 0.979 116 G HN 0.238 8.576 8.290 0.080 0.000 0.557 117 D N 4.053 124.512 120.400 0.100 0.000 2.317 117 D HA -0.020 4.675 4.640 0.092 0.000 0.211 117 D C 0.037 176.499 176.300 0.269 0.000 0.966 117 D CA 1.229 55.308 54.000 0.131 0.000 0.876 117 D CB 0.186 41.020 40.800 0.057 0.000 0.927 117 D HN 0.240 8.651 8.370 0.069 0.000 0.519 118 T N 2.386 117.059 114.554 0.198 0.000 2.856 118 T HA 0.034 4.581 4.350 0.100 -0.136 0.292 118 T C -1.187 173.494 174.700 -0.031 0.000 0.980 118 T CA 1.110 63.272 62.100 0.102 0.000 1.091 118 T CB 1.228 70.123 68.868 0.045 0.000 0.936 118 T HN -0.695 7.578 8.240 0.163 0.064 0.503 119 L N 7.856 128.961 121.223 -0.197 0.000 2.278 119 L HA 0.196 4.193 4.340 -0.769 -0.118 0.287 119 L C -2.507 174.279 176.870 -0.140 0.000 1.072 119 L CA -0.412 54.173 54.840 -0.426 0.000 0.819 119 L CB 0.184 42.065 42.059 -0.298 0.000 1.176 119 L HN 0.331 8.521 8.230 -0.067 0.000 0.435 120 V N 7.808 127.637 119.914 -0.141 0.000 2.483 120 V HA 0.641 4.972 4.120 -0.019 -0.223 0.295 120 V C -1.404 174.667 176.094 -0.038 0.000 1.035 120 V CA -2.064 60.206 62.300 -0.050 0.000 0.896 120 V CB 1.969 33.774 31.823 -0.030 0.000 0.986 120 V HN 0.679 8.743 8.190 -0.210 0.000 0.447 121 N N 6.576 125.287 118.700 0.018 0.000 2.524 121 N HA 0.437 5.340 4.740 0.012 -0.156 0.261 121 N C -1.794 173.749 175.510 0.054 0.000 0.998 121 N CA -1.251 51.823 53.050 0.041 0.000 0.915 121 N CB 2.084 40.628 38.487 0.095 0.000 1.187 121 N HN 0.493 8.894 8.380 0.036 0.000 0.507 122 R N 5.338 125.860 120.500 0.036 0.000 2.294 122 R HA 0.653 5.167 4.340 0.040 -0.150 0.319 122 R C -1.239 175.085 176.300 0.039 0.000 0.984 122 R CA -0.958 55.163 56.100 0.036 0.000 0.861 122 R CB 1.618 31.931 30.300 0.022 0.000 1.104 122 R HN 0.237 8.521 8.270 0.023 0.000 0.451 123 I N 2.943 123.532 120.570 0.032 0.000 2.686 123 I HA 0.590 4.955 4.170 0.037 -0.172 0.295 123 I C -1.897 174.212 176.117 -0.014 0.000 1.114 123 I CA -1.054 60.262 61.300 0.025 0.000 1.038 123 I CB 4.479 42.502 38.000 0.037 0.000 1.238 123 I HN 0.721 8.948 8.210 0.028 0.000 0.420 124 E N 5.054 125.242 120.200 -0.019 0.000 2.171 124 E HA 0.861 5.331 4.350 -0.090 -0.174 0.271 124 E C -2.178 174.383 176.600 -0.066 0.000 0.916 124 E CA -2.405 53.961 56.400 -0.057 0.000 0.774 124 E CB 3.781 33.457 29.700 -0.040 0.000 1.128 124 E HN 0.336 8.697 8.360 0.002 0.000 0.403 125 L N 5.838 126.982 121.223 -0.132 0.000 2.410 125 L HA 0.845 5.320 4.340 -0.076 -0.181 0.270 125 L C -2.471 174.313 176.870 -0.144 0.000 0.983 125 L CA -1.289 53.468 54.840 -0.138 0.000 0.822 125 L CB 3.879 45.808 42.059 -0.216 0.000 1.285 125 L HN 0.386 8.508 8.230 -0.180 0.000 0.409 126 K N 4.292 124.656 120.400 -0.060 0.000 2.376 126 K HA 0.880 5.363 4.320 -0.038 -0.186 0.257 126 K C -1.063 175.596 176.600 0.097 0.000 0.939 126 K CA -1.720 54.562 56.287 -0.009 0.000 0.809 126 K CB 3.999 36.506 32.500 0.011 0.000 1.121 126 K HN 0.536 8.769 8.250 -0.028 0.000 0.425 127 G N 2.349 111.257 108.800 0.180 0.000 2.513 127 G HA2 0.964 5.296 3.960 0.620 0.000 0.317 127 G HA3 0.964 5.495 3.960 0.579 -0.223 0.317 127 G C -2.571 172.580 174.900 0.418 0.000 1.277 127 G CA -1.502 43.889 45.100 0.485 0.000 0.955 127 G HN 0.756 9.118 8.290 0.120 0.000 0.484 128 I N -3.064 117.727 120.570 0.368 0.000 3.074 128 I HA 0.787 5.214 4.170 0.240 -0.113 0.310 128 I C -1.948 174.162 176.117 -0.011 0.000 1.153 128 I CA -2.358 59.056 61.300 0.190 0.000 0.993 128 I CB 4.199 42.248 38.000 0.082 0.000 1.237 128 I HN 0.316 8.741 8.210 0.357 0.000 0.443 129 D N -2.974 117.422 120.400 -0.006 0.000 3.041 129 D HA -0.371 4.248 4.640 -0.034 0.000 0.220 129 D C -1.171 174.988 176.300 -0.236 0.000 1.157 129 D CA 1.886 55.822 54.000 -0.107 0.000 0.876 129 D CB -1.446 39.275 40.800 -0.132 0.000 1.107 129 D HN 0.316 8.725 8.370 0.065 0.000 0.422 130 F N -1.945 118.021 119.950 0.027 0.000 2.471 130 F HA -0.068 4.646 4.527 -0.019 -0.198 0.353 130 F C 1.180 176.979 175.800 -0.001 0.000 1.113 130 F CA 1.158 59.154 58.000 -0.006 0.000 1.262 130 F CB 1.052 40.033 39.000 -0.032 0.000 1.146 130 F HN -0.825 7.771 8.300 0.191 -0.181 0.578 131 K N 3.043 123.516 120.400 0.121 0.000 2.234 131 K HA 0.095 4.448 4.320 0.056 0.000 0.282 131 K C 1.241 177.889 176.600 0.079 0.000 1.039 131 K CA -0.457 55.873 56.287 0.072 0.000 0.928 131 K CB 0.537 33.060 32.500 0.039 0.000 1.039 131 K HN 0.247 8.900 8.250 0.121 -0.330 0.470 132 E N 3.541 123.780 120.200 0.065 0.000 2.265 132 E HA -0.323 4.064 4.350 0.062 0.000 0.196 132 E C -0.261 176.362 176.600 0.039 0.000 0.996 132 E CA 2.386 58.819 56.400 0.055 0.000 0.832 132 E CB 0.037 29.768 29.700 0.052 0.000 0.756 132 E HN 0.620 9.016 8.360 0.059 0.000 0.491 133 D N -6.209 114.211 120.400 0.034 0.000 2.340 133 D HA 0.028 4.682 4.640 0.025 0.000 0.217 133 D C 0.217 176.531 176.300 0.025 0.000 1.081 133 D CA -0.817 53.198 54.000 0.026 0.000 0.842 133 D CB -0.650 40.163 40.800 0.022 0.000 0.934 133 D HN -0.353 8.001 8.370 0.035 0.037 0.511 134 G N -0.551 108.266 108.800 0.029 0.000 2.537 134 G HA2 0.099 4.229 3.960 0.037 0.000 0.297 134 G HA3 0.099 4.074 3.960 0.026 0.000 0.297 134 G C 0.147 175.049 174.900 0.004 0.000 1.310 134 G CA -1.214 43.901 45.100 0.026 0.000 1.027 134 G HN -0.580 7.547 8.290 0.035 0.184 0.505 135 N N -0.615 118.083 118.700 -0.002 0.000 2.409 135 N HA -0.117 4.613 4.740 -0.017 0.000 0.179 135 N C 1.723 177.165 175.510 -0.115 0.000 1.032 135 N CA 2.387 55.419 53.050 -0.030 0.000 0.898 135 N CB 0.155 38.643 38.487 0.001 0.000 0.971 135 N HN 0.193 8.582 8.380 0.014 0.000 0.441 136 I N 0.220 120.689 120.570 -0.168 0.000 2.188 136 I HA -0.292 3.624 4.170 -0.423 0.000 0.237 136 I C 2.065 177.917 176.117 -0.440 0.000 1.073 136 I CA 3.578 64.656 61.300 -0.369 0.000 1.359 136 I CB 0.142 37.854 38.000 -0.480 0.000 1.083 136 I HN -0.866 7.250 8.210 -0.095 0.037 0.412 137 L N -2.311 118.761 121.223 -0.252 0.000 2.275 137 L HA -0.178 3.988 4.340 -0.290 0.000 0.215 137 L C 1.707 178.541 176.870 -0.061 0.000 1.119 137 L CA 1.715 56.444 54.840 -0.185 0.000 0.790 137 L CB -0.571 41.463 42.059 -0.042 0.000 0.919 137 L HN 0.007 8.149 8.230 -0.146 0.000 0.443 138 G N -5.021 103.748 108.800 -0.051 0.000 2.813 138 G HA2 -0.078 3.982 3.960 0.015 0.000 0.209 138 G HA3 -0.078 3.919 3.960 0.062 0.000 0.209 138 G C -0.684 174.268 174.900 0.087 0.000 1.150 138 G CA -0.183 44.934 45.100 0.029 0.000 0.785 138 G HN -0.527 7.687 8.290 -0.078 0.029 0.535 139 H N -3.125 115.893 119.070 -0.086 0.000 2.677 139 H HA -0.333 4.171 4.556 -0.087 0.000 0.321 139 H C -0.694 174.617 175.328 -0.028 0.000 1.171 139 H CA 1.209 57.214 56.048 -0.073 0.000 1.139 139 H CB -2.530 27.183 29.762 -0.082 0.000 1.515 139 H HN -0.464 7.471 8.280 -0.282 0.175 0.423 140 K N -5.442 114.971 120.400 0.023 0.000 2.358 140 K HA 0.203 4.556 4.320 0.056 0.000 0.200 140 K C -0.918 175.711 176.600 0.049 0.000 1.030 140 K CA -1.542 54.769 56.287 0.040 0.000 1.097 140 K CB 1.063 33.580 32.500 0.028 0.000 0.862 140 K HN -0.280 7.951 8.250 -0.032 0.000 0.534 141 L N 0.697 121.945 121.223 0.042 0.000 2.331 141 L HA 0.013 4.545 4.340 0.085 -0.140 0.278 141 L C 0.302 177.248 176.870 0.127 0.000 1.106 141 L CA 0.195 55.081 54.840 0.077 0.000 0.824 141 L CB 0.344 42.433 42.059 0.050 0.000 1.142 141 L HN -0.412 7.766 8.230 0.011 0.058 0.443 142 E N 2.649 122.929 120.200 0.134 0.000 2.437 142 E HA -0.196 4.246 4.350 0.154 0.000 0.263 142 E C -0.021 176.713 176.600 0.225 0.000 1.030 142 E CA -0.113 56.382 56.400 0.158 0.000 0.934 142 E CB 0.846 30.621 29.700 0.125 0.000 0.943 142 E HN -0.025 8.407 8.360 0.120 0.000 0.444 143 Y N 5.229 125.597 120.300 0.113 0.000 2.667 143 Y HA -0.256 4.393 4.550 0.165 0.000 0.340 143 Y C -1.970 174.011 175.900 0.135 0.000 1.303 143 Y CA 0.222 58.401 58.100 0.131 0.000 1.769 143 Y CB -1.659 36.858 38.460 0.095 0.000 1.804 143 Y HN 0.369 8.839 8.280 0.317 0.000 0.451 144 N N 1.713 120.432 118.700 0.032 0.000 3.106 144 N HA 0.055 4.776 4.740 -0.032 0.000 0.253 144 N C -2.909 172.693 175.510 0.153 0.000 1.506 144 N CA -0.822 52.252 53.050 0.041 0.000 0.876 144 N CB 1.721 40.251 38.487 0.071 0.000 1.452 144 N HN -0.604 7.778 8.380 0.095 0.055 0.542 145 Y N -2.223 118.078 120.300 0.002 0.000 2.442 145 Y HA 0.102 4.714 4.550 0.103 0.000 0.330 145 Y C -1.576 174.319 175.900 -0.009 0.000 1.100 145 Y CA -0.082 58.044 58.100 0.044 0.000 1.034 145 Y CB 3.205 41.690 38.460 0.043 0.000 1.285 145 Y HN 0.119 8.480 8.280 0.136 0.000 0.440 146 N N 5.082 123.599 118.700 -0.305 0.000 2.413 146 N HA 0.256 4.869 4.740 -0.212 0.000 0.266 146 N C -1.382 173.803 175.510 -0.543 0.000 1.238 146 N CA -0.140 52.690 53.050 -0.367 0.000 0.972 146 N CB 2.103 40.355 38.487 -0.391 0.000 1.210 146 N HN 0.351 8.370 8.380 -0.601 0.000 0.547 147 S N -1.245 114.133 115.700 -0.537 0.000 2.462 147 S HA 0.176 4.584 4.470 -0.295 -0.115 0.294 147 S C -1.298 172.969 174.600 -0.555 0.000 1.144 147 S CA 0.022 57.976 58.200 -0.409 0.000 1.088 147 S CB 1.091 64.192 63.200 -0.165 0.000 1.009 147 S HN 0.048 8.109 8.310 -0.415 0.000 0.484 148 H N 3.671 122.731 119.070 -0.017 0.000 2.855 148 H HA 0.304 4.836 4.556 -0.040 0.000 0.363 148 H C -1.649 173.621 175.328 -0.097 0.000 1.185 148 H CA -0.651 55.367 56.048 -0.051 0.000 1.174 148 H CB 4.213 33.950 29.762 -0.042 0.000 1.857 148 H HN 0.231 8.431 8.280 -0.133 0.000 0.565 149 N N 0.560 119.257 118.700 -0.005 0.000 2.417 149 N HA 0.623 5.479 4.740 -0.137 -0.199 0.274 149 N C -1.010 174.247 175.510 -0.422 0.000 0.987 149 N CA -0.610 52.297 53.050 -0.238 0.000 0.912 149 N CB 1.250 39.480 38.487 -0.429 0.000 1.177 149 N HN 0.271 8.692 8.380 0.069 0.000 0.490 150 V N 4.541 124.176 119.914 -0.465 0.000 2.328 150 V HA 0.121 3.993 4.120 -0.413 0.000 0.278 150 V C -1.364 174.507 176.094 -0.373 0.000 1.021 150 V CA -1.294 60.716 62.300 -0.483 0.000 0.838 150 V CB 0.042 31.493 31.823 -0.620 0.000 0.999 150 V HN 0.670 8.655 8.190 -0.342 0.000 0.447 151 Y N 7.898 128.218 120.300 0.033 0.000 2.313 151 Y HA 0.242 4.932 4.550 0.015 -0.131 0.332 151 Y C -0.557 175.323 175.900 -0.033 0.000 1.071 151 Y CA -0.412 57.693 58.100 0.008 0.000 1.169 151 Y CB 1.245 39.708 38.460 0.005 0.000 1.192 151 Y HN 0.125 8.470 8.280 0.109 0.000 0.487 152 I N 1.673 122.223 120.570 -0.034 0.000 2.545 152 I HA 0.580 4.885 4.170 -0.036 -0.156 0.292 152 I C -1.218 174.856 176.117 -0.073 0.000 1.040 152 I CA -1.242 59.981 61.300 -0.129 0.000 1.068 152 I CB 3.223 40.997 38.000 -0.376 0.000 1.251 152 I HN 0.518 8.687 8.210 -0.069 0.000 0.424 153 M N 3.652 123.238 119.600 -0.023 0.000 2.593 153 M HA 0.506 5.108 4.480 0.049 -0.093 0.290 153 M C -1.712 174.575 176.300 -0.021 0.000 1.244 153 M CA -1.353 53.956 55.300 0.013 0.000 0.857 153 M CB 5.257 37.870 32.600 0.023 0.000 1.738 153 M HN 0.433 8.703 8.290 -0.033 0.000 0.461 154 A N -0.030 122.793 122.820 0.005 0.000 2.445 154 A HA -0.030 4.240 4.320 -0.084 0.000 0.242 154 A C -0.673 176.883 177.584 -0.047 0.000 1.075 154 A CA -0.033 51.984 52.037 -0.034 0.000 0.777 154 A CB 0.509 19.516 19.000 0.012 0.000 1.013 154 A HN 0.495 8.670 8.150 0.041 0.000 0.493 155 D N 2.709 123.061 120.400 -0.080 0.000 2.456 155 D HA 0.250 4.870 4.640 -0.033 0.000 0.287 155 D C 0.264 176.539 176.300 -0.040 0.000 1.186 155 D CA -1.332 52.633 54.000 -0.057 0.000 0.916 155 D CB 0.051 40.804 40.800 -0.078 0.000 1.029 155 D HN -0.040 8.169 8.370 -0.120 0.090 0.498 156 K N 2.754 123.144 120.400 -0.016 0.000 2.147 156 K HA -0.358 3.961 4.320 -0.002 0.000 0.205 156 K C 2.212 178.813 176.600 0.001 0.000 1.049 156 K CA 3.276 59.562 56.287 -0.003 0.000 0.936 156 K CB -0.124 32.380 32.500 0.006 0.000 0.722 156 K HN 0.381 8.625 8.250 -0.011 0.000 0.446 157 Q N 0.425 120.225 119.800 0.000 0.000 2.170 157 Q HA -0.182 4.163 4.340 0.009 0.000 0.203 157 Q C 1.116 177.121 176.000 0.009 0.000 0.976 157 Q CA 2.525 58.332 55.803 0.006 0.000 0.858 157 Q CB -0.194 28.547 28.738 0.006 0.000 0.907 157 Q HN 0.137 8.387 8.270 -0.002 0.019 0.433 158 K N -3.907 116.494 120.400 0.002 0.000 2.372 158 K HA 0.101 4.432 4.320 0.018 0.000 0.200 158 K C -1.069 175.541 176.600 0.017 0.000 1.022 158 K CA -0.894 55.398 56.287 0.008 0.000 1.125 158 K CB 0.137 32.637 32.500 0.000 0.000 0.855 158 K HN -0.642 7.731 8.250 -0.007 -0.127 0.524 159 N N -1.803 116.906 118.700 0.016 0.000 2.727 159 N HA -0.378 4.382 4.740 0.033 0.000 0.249 159 N C -1.032 174.504 175.510 0.042 0.000 1.048 159 N CA 0.909 53.983 53.050 0.041 0.000 0.714 159 N CB -0.887 37.642 38.487 0.069 0.000 0.959 159 N HN -0.379 7.826 8.380 0.009 0.180 0.544 160 G N -3.382 105.363 108.800 -0.091 0.000 2.976 160 G HA2 0.680 4.617 3.960 -0.340 0.000 0.276 160 G HA3 0.680 4.336 3.960 -0.507 0.000 0.276 160 G C -2.837 171.751 174.900 -0.519 0.000 1.207 160 G CA -0.034 44.835 45.100 -0.385 0.000 0.803 160 G HN -0.323 7.906 8.290 -0.087 0.009 0.572 161 I N -6.408 113.754 120.570 -0.680 0.000 2.828 161 I HA 0.879 4.965 4.170 -0.334 -0.116 0.302 161 I C -1.975 173.992 176.117 -0.249 0.000 1.101 161 I CA -2.155 58.859 61.300 -0.477 0.000 1.031 161 I CB 4.315 41.933 38.000 -0.637 0.000 1.231 161 I HN 0.100 7.865 8.210 -0.740 0.000 0.427 162 K N 2.389 122.713 120.400 -0.126 0.000 2.221 162 K HA 0.632 5.087 4.320 -0.015 -0.144 0.258 162 K C -1.539 175.069 176.600 0.012 0.000 0.944 162 K CA -2.392 53.879 56.287 -0.027 0.000 0.823 162 K CB 2.604 35.111 32.500 0.011 0.000 1.113 162 K HN 0.234 8.412 8.250 -0.121 0.000 0.431 163 V N 3.142 123.103 119.914 0.078 0.000 2.709 163 V HA 0.917 5.322 4.120 0.124 -0.210 0.308 163 V C -1.716 174.483 176.094 0.174 0.000 1.062 163 V CA -2.399 59.990 62.300 0.147 0.000 0.901 163 V CB 3.203 35.153 31.823 0.211 0.000 1.003 163 V HN 0.523 8.768 8.190 0.091 0.000 0.425 164 N N 2.994 121.819 118.700 0.209 0.000 2.264 164 N HA 0.881 5.785 4.740 -0.056 -0.199 0.288 164 N C -1.949 173.749 175.510 0.314 0.000 1.094 164 N CA -1.071 52.020 53.050 0.068 0.000 0.817 164 N CB 4.380 42.787 38.487 -0.133 0.000 1.604 164 N HN 0.268 8.797 8.380 0.249 0.000 0.473 165 F N -3.965 115.948 119.950 -0.062 0.000 2.770 165 F HA 0.369 4.943 4.527 0.079 0.000 0.313 165 F C -3.223 172.542 175.800 -0.058 0.000 1.154 165 F CA -0.361 57.624 58.000 -0.025 0.000 0.923 165 F CB 2.293 41.233 39.000 -0.099 0.000 1.301 165 F HN 0.138 8.270 8.300 -0.281 0.000 0.449 166 K N 1.974 122.433 120.400 0.099 0.000 2.413 166 K HA 0.791 5.278 4.320 -0.051 -0.197 0.257 166 K C -0.416 176.129 176.600 -0.092 0.000 0.946 166 K CA -1.809 54.470 56.287 -0.013 0.000 0.823 166 K CB 2.622 35.126 32.500 0.007 0.000 1.109 166 K HN 0.517 8.898 8.250 0.217 0.000 0.427 167 T N 3.441 117.857 114.554 -0.230 0.000 2.922 167 T HA 0.273 3.884 4.350 -1.232 0.000 0.285 167 T C -0.585 173.874 174.700 -0.401 0.000 1.005 167 T CA -1.794 59.908 62.100 -0.662 0.000 1.061 167 T CB 2.405 70.924 68.868 -0.582 0.000 1.007 167 T HN 0.160 8.346 8.240 -0.089 0.000 0.502 168 R N 1.384 121.693 120.500 -0.317 0.000 2.393 168 R HA 0.324 4.564 4.340 -0.166 0.000 0.315 168 R C -1.468 174.565 176.300 -0.445 0.000 0.952 168 R CA -1.024 54.946 56.100 -0.217 0.000 0.842 168 R CB 2.301 32.589 30.300 -0.020 0.000 1.163 168 R HN 0.001 8.247 8.270 -0.039 0.000 0.450 169 H N 3.772 122.855 119.070 0.022 0.000 2.587 169 H HA 0.374 4.904 4.556 -0.043 0.000 0.325 169 H C -0.927 174.419 175.328 0.030 0.000 1.012 169 H CA -1.823 54.232 56.048 0.012 0.000 1.213 169 H CB 2.444 32.253 29.762 0.077 0.000 1.431 169 H HN 0.326 8.579 8.280 -0.045 0.000 0.492 170 N N 5.764 124.522 118.700 0.096 0.000 2.458 170 N HA -0.079 4.697 4.740 0.061 0.000 0.258 170 N C -1.143 174.425 175.510 0.097 0.000 1.219 170 N CA 1.573 54.668 53.050 0.076 0.000 0.902 170 N CB 0.804 39.324 38.487 0.055 0.000 1.076 170 N HN 0.565 8.987 8.380 0.070 0.000 0.455 171 I N 1.732 122.349 120.570 0.079 0.000 2.577 171 I HA 0.383 4.760 4.170 0.076 -0.161 0.305 171 I C 1.661 177.813 176.117 0.058 0.000 0.986 171 I CA -3.222 58.120 61.300 0.070 0.000 1.189 171 I CB 0.625 38.662 38.000 0.062 0.000 1.355 171 I HN 0.045 8.296 8.210 0.069 0.000 0.476 172 E N 5.364 125.598 120.200 0.056 0.000 2.114 172 E HA -0.364 4.375 4.350 0.055 -0.357 0.199 172 E C 0.273 176.897 176.600 0.041 0.000 1.008 172 E CA 2.901 59.331 56.400 0.050 0.000 0.810 172 E CB 0.012 29.740 29.700 0.046 0.000 0.739 172 E HN 0.070 8.464 8.360 0.057 0.000 0.456 173 D N -5.154 115.267 120.400 0.036 0.000 2.363 173 D HA -0.121 4.536 4.640 0.028 0.000 0.226 173 D C 0.731 177.048 176.300 0.029 0.000 1.020 173 D CA -0.201 53.817 54.000 0.030 0.000 0.892 173 D CB -0.490 40.327 40.800 0.027 0.000 0.900 173 D HN -0.392 7.985 8.370 0.038 0.016 0.531 174 G N -0.690 108.129 108.800 0.033 0.000 2.194 174 G HA2 -0.351 3.625 3.960 0.025 0.000 0.236 174 G HA3 -0.351 3.628 3.960 0.030 0.000 0.236 174 G C 0.140 175.057 174.900 0.029 0.000 0.987 174 G CA -0.207 44.911 45.100 0.029 0.000 0.635 174 G HN -0.140 7.989 8.290 0.037 0.183 0.520 175 S N 1.971 117.690 115.700 0.033 0.000 2.608 175 S HA 0.076 4.563 4.470 0.029 0.000 0.261 175 S C -0.807 173.819 174.600 0.043 0.000 1.314 175 S CA 0.617 58.838 58.200 0.035 0.000 0.992 175 S CB 1.613 64.835 63.200 0.036 0.000 0.935 175 S HN -0.261 8.304 8.310 0.033 -0.235 0.564 176 V N 0.502 120.442 119.914 0.044 0.000 2.483 176 V HA 0.316 4.610 4.120 0.061 -0.137 0.297 176 V C -0.672 175.466 176.094 0.073 0.000 1.027 176 V CA -1.323 61.009 62.300 0.052 0.000 0.855 176 V CB 1.865 33.706 31.823 0.030 0.000 0.995 176 V HN -0.006 8.208 8.190 0.039 0.000 0.424 177 Q N 8.439 128.309 119.800 0.118 0.000 2.296 177 Q HA 0.178 4.598 4.340 0.133 0.000 0.257 177 Q C -1.391 174.728 176.000 0.199 0.000 0.942 177 Q CA -1.480 54.423 55.803 0.167 0.000 0.939 177 Q CB 1.195 30.059 28.738 0.210 0.000 1.198 177 Q HN 0.340 8.689 8.270 0.131 0.000 0.429 178 L N 7.313 128.621 121.223 0.141 0.000 2.360 178 L HA 0.767 5.332 4.340 0.053 -0.193 0.271 178 L C -1.046 175.868 176.870 0.073 0.000 1.057 178 L CA -1.285 53.605 54.840 0.082 0.000 0.803 178 L CB 2.558 44.635 42.059 0.031 0.000 1.207 178 L HN 0.507 8.811 8.230 0.123 0.000 0.445 179 A N 0.450 123.254 122.820 -0.028 0.000 2.385 179 A HA 0.566 4.816 4.320 -0.433 -0.189 0.290 179 A C -2.043 175.420 177.584 -0.202 0.000 1.094 179 A CA -1.526 50.321 52.037 -0.316 0.000 0.729 179 A CB 3.054 21.729 19.000 -0.542 0.000 1.194 179 A HN 0.484 8.624 8.150 -0.016 0.000 0.442 180 D N 7.203 127.486 120.400 -0.195 0.000 2.316 180 D HA 0.303 4.873 4.640 -0.116 0.000 0.245 180 D C -0.964 175.229 176.300 -0.178 0.000 1.171 180 D CA -0.103 53.835 54.000 -0.103 0.000 0.856 180 D CB 1.358 42.181 40.800 0.039 0.000 1.090 180 D HN 0.119 8.376 8.370 -0.189 0.000 0.476 181 H N 5.430 124.197 119.070 -0.504 0.000 2.488 181 H HA 0.414 4.923 4.556 -0.313 -0.141 0.322 181 H C -0.611 174.393 175.328 -0.540 0.000 1.078 181 H CA -0.666 55.044 56.048 -0.563 0.000 1.260 181 H CB 1.387 30.391 29.762 -1.262 0.000 1.425 181 H HN 0.747 8.852 8.280 -0.291 0.000 0.471 182 Y N 3.934 124.240 120.300 0.010 0.000 2.328 182 Y HA 0.239 4.830 4.550 0.067 0.000 0.337 182 Y C -1.856 174.089 175.900 0.075 0.000 0.966 182 Y CA -0.708 57.432 58.100 0.066 0.000 1.136 182 Y CB 1.798 40.330 38.460 0.121 0.000 1.170 182 Y HN 0.520 8.930 8.280 0.217 0.000 0.470 183 Q N 3.407 123.323 119.800 0.194 0.000 2.397 183 Q HA 0.922 5.576 4.340 0.183 -0.204 0.275 183 Q C -2.146 173.939 176.000 0.142 0.000 1.090 183 Q CA -2.134 53.780 55.803 0.185 0.000 0.809 183 Q CB 4.912 33.794 28.738 0.240 0.000 1.362 183 Q HN 0.533 8.906 8.270 0.172 0.000 0.431 184 Q N 4.590 124.461 119.800 0.119 0.000 2.347 184 Q HA 0.698 5.209 4.340 0.021 -0.159 0.271 184 Q C -2.144 173.887 176.000 0.051 0.000 1.064 184 Q CA -1.229 54.608 55.803 0.058 0.000 0.800 184 Q CB 4.582 33.355 28.738 0.058 0.000 1.304 184 Q HN 0.597 8.949 8.270 0.135 0.000 0.438 185 N N 6.509 125.175 118.700 -0.058 0.000 2.249 185 N HA 1.101 6.161 4.740 0.116 -0.250 0.296 185 N C -1.245 174.219 175.510 -0.076 0.000 1.051 185 N CA -0.921 52.109 53.050 -0.034 0.000 0.815 185 N CB 4.283 42.661 38.487 -0.182 0.000 1.487 185 N HN 0.357 8.651 8.380 -0.143 0.000 0.475 186 T N -1.308 113.345 114.554 0.165 0.000 2.912 186 T HA 0.604 5.038 4.350 0.139 0.000 0.299 186 T C -2.669 172.247 174.700 0.361 0.000 1.052 186 T CA -3.116 59.106 62.100 0.204 0.000 0.996 186 T CB 1.428 70.371 68.868 0.125 0.000 1.070 186 T HN 0.389 8.778 8.240 0.248 0.000 0.465 187 P HA 0.109 4.856 4.420 0.325 -0.132 0.269 187 P C -0.850 176.564 177.300 0.190 0.000 1.209 187 P CA -0.296 62.973 63.100 0.281 0.000 0.776 187 P CB 0.573 32.394 31.700 0.201 0.000 0.876 188 I N 0.800 121.463 120.570 0.156 0.000 2.480 188 I HA -0.191 4.041 4.170 0.104 0.000 0.251 188 I C 0.810 176.973 176.117 0.076 0.000 1.124 188 I CA 1.132 62.494 61.300 0.104 0.000 1.444 188 I CB 0.604 38.654 38.000 0.083 0.000 1.098 188 I HN 0.186 8.396 8.210 0.167 0.101 0.428 189 G N -1.689 107.152 108.800 0.068 0.000 2.616 189 G HA2 -0.115 4.047 3.960 0.041 0.000 0.268 189 G HA3 -0.115 3.872 3.960 0.043 0.000 0.268 189 G C -0.641 174.289 174.900 0.049 0.000 1.213 189 G CA -0.586 44.543 45.100 0.049 0.000 0.926 189 G HN -0.450 7.885 8.290 0.075 0.000 0.523 190 D N -1.592 118.830 120.400 0.036 0.000 2.369 190 D HA 0.031 4.695 4.640 0.041 0.000 0.211 190 D C 0.369 176.686 176.300 0.028 0.000 1.077 190 D CA -0.383 53.638 54.000 0.034 0.000 0.842 190 D CB -0.223 40.594 40.800 0.027 0.000 0.947 190 D HN 0.189 8.577 8.370 0.030 0.000 0.509 191 G N 1.132 109.946 108.800 0.023 0.000 2.504 191 G HA2 0.173 4.138 3.960 0.008 0.000 0.288 191 G HA3 0.173 4.141 3.960 0.013 0.000 0.288 191 G C -1.693 173.217 174.900 0.016 0.000 1.182 191 G CA -1.388 43.721 45.100 0.014 0.000 0.894 191 G HN -0.277 7.964 8.290 0.024 0.063 0.521 192 P HA 0.049 4.482 4.420 0.022 0.000 0.269 192 P C -0.558 176.741 177.300 -0.001 0.000 1.215 192 P CA -0.347 62.759 63.100 0.011 0.000 0.780 192 P CB 0.521 32.222 31.700 0.001 0.000 0.898 193 V N -4.124 115.797 119.914 0.012 0.000 3.113 193 V HA 0.386 4.467 4.120 -0.064 0.000 0.316 193 V C -1.122 174.972 176.094 0.000 0.000 1.125 193 V CA -3.604 58.687 62.300 -0.016 0.000 1.026 193 V CB 3.147 34.977 31.823 0.012 0.000 1.080 193 V HN -0.039 8.171 8.190 0.033 0.000 0.444 194 L N 0.275 121.480 121.223 -0.030 0.000 2.281 194 L HA 0.114 4.437 4.340 -0.028 0.000 0.285 194 L C -0.794 176.123 176.870 0.080 0.000 1.074 194 L CA -0.599 54.230 54.840 -0.019 0.000 0.817 194 L CB -0.050 41.948 42.059 -0.102 0.000 1.168 194 L HN -0.149 8.028 8.230 -0.088 0.000 0.434 195 L N 4.015 125.271 121.223 0.055 0.000 2.295 195 L HA 0.337 4.742 4.340 0.108 0.000 0.285 195 L C -2.031 174.878 176.870 0.064 0.000 1.035 195 L CA -2.550 52.333 54.840 0.072 0.000 0.806 195 L CB 0.046 42.133 42.059 0.047 0.000 1.214 195 L HN 0.210 8.454 8.230 0.023 0.000 0.426 196 P HA 0.225 4.814 4.420 0.281 0.000 0.284 196 P C -1.885 175.599 177.300 0.306 0.000 1.287 196 P CA -1.474 61.805 63.100 0.298 0.000 0.824 196 P CB 1.375 33.319 31.700 0.407 0.000 1.180 197 D N -1.368 119.300 120.400 0.446 0.000 2.432 197 D HA 0.100 4.854 4.640 0.190 0.000 0.258 197 D C -0.516 175.917 176.300 0.221 0.000 1.146 197 D CA -0.819 53.325 54.000 0.241 0.000 1.015 197 D CB 1.652 42.577 40.800 0.209 0.000 1.107 197 D HN -0.256 8.591 8.370 0.796 0.000 0.529 198 N N -0.926 117.864 118.700 0.149 0.000 2.458 198 N HA 0.294 5.337 4.740 0.143 -0.217 0.258 198 N C -0.027 175.607 175.510 0.207 0.000 1.219 198 N CA 1.110 54.251 53.050 0.152 0.000 0.902 198 N CB -0.052 38.498 38.487 0.106 0.000 1.076 198 N HN 0.286 8.737 8.380 0.118 0.000 0.455 199 H N -0.198 118.928 119.070 0.093 0.000 2.917 199 H HA 0.580 5.225 4.556 0.149 0.000 0.269 199 H C -2.802 172.649 175.328 0.205 0.000 1.488 199 H CA -0.780 55.327 56.048 0.098 0.000 1.173 199 H CB 2.031 31.750 29.762 -0.071 0.000 1.868 199 H HN 0.322 8.606 8.280 0.007 0.000 0.600 200 Y N -5.818 114.440 120.300 -0.072 0.000 2.655 200 Y HA 0.887 5.381 4.550 -0.357 -0.158 0.336 200 Y C -2.875 172.917 175.900 -0.180 0.000 1.154 200 Y CA -2.283 55.663 58.100 -0.256 0.000 1.055 200 Y CB 3.008 41.233 38.460 -0.393 0.000 1.295 200 Y HN 0.137 8.434 8.280 0.028 0.000 0.465 201 L N -1.171 119.932 121.223 -0.199 0.000 2.329 201 L HA 0.424 4.694 4.340 -0.339 -0.134 0.279 201 L C -0.705 176.088 176.870 -0.129 0.000 1.014 201 L CA -1.268 53.426 54.840 -0.244 0.000 0.814 201 L CB 2.482 44.419 42.059 -0.203 0.000 1.257 201 L HN 0.348 8.375 8.230 -0.162 0.106 0.424 202 S N 2.766 118.387 115.700 -0.133 0.000 2.433 202 S HA 0.790 5.451 4.470 0.033 -0.171 0.310 202 S C -0.490 174.088 174.600 -0.037 0.000 1.097 202 S CA -1.824 56.365 58.200 -0.018 0.000 1.103 202 S CB 1.485 64.689 63.200 0.007 0.000 0.992 202 S HN 0.531 8.712 8.310 -0.214 0.000 0.469 203 T N 4.484 119.026 114.554 -0.020 0.000 2.918 203 T HA 0.787 5.294 4.350 0.012 -0.150 0.286 203 T C -1.372 173.347 174.700 0.032 0.000 1.026 203 T CA -2.116 59.988 62.100 0.007 0.000 1.031 203 T CB 3.259 72.134 68.868 0.011 0.000 1.046 203 T HN 0.483 8.713 8.240 -0.017 0.000 0.479 204 Q N 3.118 122.970 119.800 0.087 0.000 2.309 204 Q HA 0.364 4.744 4.340 0.067 0.000 0.273 204 Q C -2.517 173.566 176.000 0.138 0.000 1.040 204 Q CA -0.387 55.482 55.803 0.109 0.000 0.834 204 Q CB 4.001 32.818 28.738 0.131 0.000 1.345 204 Q HN 0.253 8.584 8.270 0.102 0.000 0.414 205 S N 4.481 120.265 115.700 0.139 0.000 2.546 205 S HA 0.918 5.598 4.470 0.029 -0.192 0.274 205 S C -1.370 173.285 174.600 0.092 0.000 1.121 205 S CA -0.613 57.633 58.200 0.077 0.000 0.887 205 S CB 3.355 66.556 63.200 0.001 0.000 1.094 205 S HN 0.349 8.749 8.310 0.149 0.000 0.474 206 A N 3.665 126.505 122.820 0.034 0.000 2.343 206 A HA 0.537 4.884 4.320 0.045 0.000 0.316 206 A C -2.337 175.226 177.584 -0.035 0.000 1.104 206 A CA -1.381 50.672 52.037 0.027 0.000 0.768 206 A CB 2.798 21.831 19.000 0.054 0.000 1.213 206 A HN 0.869 9.020 8.150 0.002 0.000 0.456 207 L N 2.975 124.148 121.223 -0.083 0.000 2.309 207 L HA 0.979 5.419 4.340 -0.147 -0.188 0.282 207 L C 0.294 177.160 176.870 -0.006 0.000 1.036 207 L CA -1.124 53.599 54.840 -0.195 0.000 0.806 207 L CB 1.452 43.108 42.059 -0.671 0.000 1.220 207 L HN 0.360 8.553 8.230 -0.063 0.000 0.429 208 S N 1.968 117.739 115.700 0.118 0.000 2.776 208 S HA 0.285 4.923 4.470 0.281 0.000 0.292 208 S C -1.769 172.935 174.600 0.172 0.000 1.187 208 S CA -1.210 57.110 58.200 0.200 0.000 0.834 208 S CB 2.565 65.821 63.200 0.093 0.000 1.199 208 S HN 0.776 9.126 8.310 0.067 0.000 0.514 209 K N -0.495 119.961 120.400 0.093 0.000 2.328 209 K HA 0.216 4.552 4.320 0.027 0.000 0.246 209 K C -1.253 175.464 176.600 0.195 0.000 0.955 209 K CA -2.128 54.210 56.287 0.085 0.000 0.817 209 K CB 2.630 35.110 32.500 -0.034 0.000 1.208 209 K HN 0.073 8.381 8.250 0.097 0.000 0.432 210 D N 2.849 123.478 120.400 0.381 0.000 2.365 210 D HA 0.303 4.974 4.640 0.050 0.000 0.237 210 D C 0.325 176.657 176.300 0.053 0.000 1.190 210 D CA -3.173 50.877 54.000 0.083 0.000 0.867 210 D CB 0.605 41.341 40.800 -0.106 0.000 1.050 210 D HN -0.010 8.914 8.370 0.923 0.000 0.491 211 P HA -0.158 4.288 4.420 0.044 0.000 0.225 211 P C -0.367 176.933 177.300 -0.001 0.000 1.148 211 P CA 1.030 64.145 63.100 0.025 0.000 0.779 211 P CB 0.386 32.095 31.700 0.015 0.000 0.780 212 N N -1.400 117.281 118.700 -0.031 0.000 2.422 212 N HA -0.132 4.590 4.740 -0.030 0.000 0.181 212 N C -0.522 174.944 175.510 -0.073 0.000 1.080 212 N CA 0.385 53.408 53.050 -0.045 0.000 0.893 212 N CB 0.983 39.440 38.487 -0.050 0.000 0.973 212 N HN -0.267 8.307 8.380 -0.037 -0.216 0.456 213 E N 0.971 121.090 120.200 -0.135 0.000 2.259 213 E HA 0.018 4.266 4.350 -0.170 0.000 0.281 213 E C -0.334 176.212 176.600 -0.090 0.000 1.037 213 E CA -0.220 56.052 56.400 -0.215 0.000 0.854 213 E CB 0.353 29.651 29.700 -0.670 0.000 1.051 213 E HN -0.681 7.440 8.360 -0.136 0.158 0.409 214 K N 5.478 125.849 120.400 -0.048 0.000 2.314 214 K HA -0.029 4.305 4.320 0.024 0.000 0.198 214 K C 0.925 177.555 176.600 0.051 0.000 1.045 214 K CA 0.640 56.933 56.287 0.011 0.000 0.988 214 K CB 0.224 32.725 32.500 0.002 0.000 0.783 214 K HN 0.310 8.522 8.250 -0.063 0.000 0.484 215 R N 0.104 120.632 120.500 0.046 0.000 2.615 215 R HA 0.001 4.402 4.340 0.101 0.000 0.270 215 R C -0.978 175.471 176.300 0.248 0.000 1.081 215 R CA -0.413 55.754 56.100 0.111 0.000 1.154 215 R CB 0.713 31.064 30.300 0.086 0.000 1.063 215 R HN -0.666 7.867 8.270 -0.009 -0.268 0.519 216 D N -0.105 120.452 120.400 0.262 0.000 2.383 216 D HA -0.086 4.746 4.640 0.320 0.000 0.252 216 D C -1.290 175.326 176.300 0.526 0.000 1.166 216 D CA 0.983 55.205 54.000 0.369 0.000 0.879 216 D CB 0.651 41.647 40.800 0.326 0.000 1.164 216 D HN 0.430 8.925 8.370 0.208 0.000 0.462 217 H N 0.415 119.567 119.070 0.136 0.000 2.981 217 H HA 0.556 5.078 4.556 -0.240 -0.110 0.327 217 H C -3.188 171.585 175.328 -0.924 0.000 1.342 217 H CA -1.485 54.389 56.048 -0.290 0.000 1.123 217 H CB 2.569 32.259 29.762 -0.120 0.000 1.851 217 H HN -0.201 8.085 8.280 0.011 0.000 0.531 218 M N -0.311 118.711 119.600 -0.963 0.000 2.324 218 M HA 0.536 4.663 4.480 -0.588 0.000 0.288 218 M C -2.572 173.645 176.300 -0.139 0.000 1.097 218 M CA -0.666 54.231 55.300 -0.672 0.000 0.928 218 M CB 3.931 36.031 32.600 -0.834 0.000 1.648 218 M HN 0.281 8.213 8.290 -0.596 0.000 0.460 219 V N 5.841 125.735 119.914 -0.033 0.000 2.394 219 V HA 0.730 4.997 4.120 -0.049 -0.177 0.282 219 V C -2.027 174.059 176.094 -0.013 0.000 1.031 219 V CA -1.337 60.956 62.300 -0.012 0.000 0.881 219 V CB 0.901 32.732 31.823 0.014 0.000 0.982 219 V HN 0.422 8.595 8.190 -0.030 0.000 0.451 220 L N 8.995 130.202 121.223 -0.027 0.000 2.356 220 L HA 0.705 5.169 4.340 -0.051 -0.154 0.277 220 L C -2.748 174.062 176.870 -0.099 0.000 0.996 220 L CA -1.676 53.145 54.840 -0.032 0.000 0.822 220 L CB 3.763 45.877 42.059 0.092 0.000 1.256 220 L HN 0.773 8.963 8.230 -0.067 0.000 0.413 221 L N 7.291 128.445 121.223 -0.114 0.000 2.333 221 L HA 0.844 5.378 4.340 -0.243 -0.340 0.280 221 L C -2.371 174.351 176.870 -0.248 0.000 1.004 221 L CA -1.433 53.291 54.840 -0.194 0.000 0.820 221 L CB 3.491 45.480 42.059 -0.115 0.000 1.247 221 L HN 0.464 8.641 8.230 -0.088 0.000 0.416 222 E N 6.647 126.586 120.200 -0.435 0.000 2.331 222 E HA 0.730 5.136 4.350 -0.193 -0.173 0.275 222 E C -2.150 174.095 176.600 -0.592 0.000 0.895 222 E CA -1.444 54.756 56.400 -0.333 0.000 0.753 222 E CB 4.424 34.020 29.700 -0.175 0.000 1.216 222 E HN 0.367 8.410 8.360 -0.528 0.000 0.434 223 F N 3.042 122.993 119.950 0.001 0.000 2.529 223 F HA 0.926 5.705 4.527 0.021 -0.240 0.320 223 F C -1.486 174.307 175.800 -0.013 0.000 1.118 223 F CA -1.837 56.167 58.000 0.007 0.000 0.915 223 F CB 4.107 43.112 39.000 0.009 0.000 1.161 223 F HN 0.554 8.893 8.300 0.065 0.000 0.445 224 V N 2.109 122.108 119.914 0.142 0.000 2.686 224 V HA 0.765 5.102 4.120 0.020 -0.204 0.306 224 V C -1.047 175.041 176.094 -0.010 0.000 1.065 224 V CA -1.476 60.840 62.300 0.027 0.000 0.894 224 V CB 3.362 35.164 31.823 -0.034 0.000 1.004 224 V HN 0.618 8.909 8.190 0.168 0.000 0.424 225 T N 8.712 123.219 114.554 -0.078 0.000 2.848 225 T HA 0.552 4.991 4.350 -0.142 -0.174 0.285 225 T C -1.304 173.218 174.700 -0.296 0.000 0.995 225 T CA -0.995 61.016 62.100 -0.149 0.000 0.970 225 T CB 2.431 71.239 68.868 -0.100 0.000 0.976 225 T HN 0.405 8.598 8.240 -0.077 0.000 0.441 226 A N 7.028 129.568 122.820 -0.467 0.000 2.366 226 A HA 0.534 4.675 4.320 -0.558 -0.156 0.249 226 A C -1.827 175.453 177.584 -0.505 0.000 1.084 226 A CA -0.807 50.855 52.037 -0.626 0.000 0.794 226 A CB 1.279 19.538 19.000 -1.235 0.000 1.034 226 A HN 0.291 8.155 8.150 -0.477 0.000 0.491 227 A N -0.833 121.631 122.820 -0.594 0.000 2.581 227 A HA 0.417 4.556 4.320 -0.302 0.000 0.290 227 A C -2.431 174.906 177.584 -0.412 0.000 1.119 227 A CA -0.644 51.066 52.037 -0.544 0.000 0.670 227 A CB 2.915 21.506 19.000 -0.682 0.000 1.280 227 A HN 0.351 8.138 8.150 -0.604 0.000 0.425 228 G N -2.931 105.831 108.800 -0.063 0.000 2.721 228 G HA2 0.421 4.469 3.960 0.147 0.000 0.296 228 G HA3 0.421 4.549 3.960 0.280 0.000 0.296 228 G C -1.731 173.320 174.900 0.252 0.000 1.383 228 G CA -0.920 44.287 45.100 0.178 0.000 0.788 228 G HN -0.149 8.130 8.290 -0.019 0.000 0.500 229 I N 1.396 122.109 120.570 0.239 0.000 2.556 229 I HA 0.032 4.316 4.170 0.189 0.000 0.284 229 I C 0.323 176.535 176.117 0.158 0.000 1.114 229 I CA 0.239 61.652 61.300 0.187 0.000 1.418 229 I CB 0.574 38.664 38.000 0.150 0.000 1.394 229 I HN 0.228 8.577 8.210 0.231 0.000 0.552 230 T N 4.610 119.226 114.554 0.102 0.000 2.926 230 T HA -0.024 4.304 4.350 -0.036 0.000 0.307 230 T C -0.389 174.350 174.700 0.066 0.000 1.059 230 T CA -0.002 62.112 62.100 0.024 0.000 1.122 230 T CB 0.630 69.488 68.868 -0.016 0.000 0.972 230 T HN 0.014 8.315 8.240 0.101 0.000 0.545 231 H N 0.000 119.069 119.070 -0.002 0.000 2.931 231 H HA 0.786 5.345 4.556 0.004 0.000 0.331 231 H C -1.765 173.548 175.328 -0.025 0.000 1.273 231 H CA -1.692 54.353 56.048 -0.004 0.000 1.171 231 H CB 2.189 31.956 29.762 0.008 0.000 1.898 231 H HN 0.755 8.815 8.280 -0.367 0.000 0.562 232 G N 0.000 108.907 108.800 0.179 0.000 5.446 232 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 232 G CA 0.000 nan 45.100 nan 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925