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 2def_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLQVLHIPDE RLRKVAKPVE EVNAEIQRIV DDMFETMYAE EGIGLAATQV DATA SEQUENCE DIHQRIIVID VSENRDERLV LINPELLEKS GETGIEEGCL SIPEQRALVP DATA SEQUENCE RAEKVKIRAL DRDGKPFELE ADGLLAICIQ HEMDHLVGKL FMDYLS 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 2 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 2 V C 0.000 176.088 176.094 -0.011 0.000 1.182 2 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 2 V CB 0.000 31.824 31.823 0.002 0.000 1.184 3 L N -0.818 120.397 121.223 -0.013 0.000 2.440 3 L HA 0.394 4.721 4.340 -0.021 0.000 0.262 3 L C -0.662 176.191 176.870 -0.029 0.000 1.072 3 L CA -0.473 54.355 54.840 -0.021 0.000 0.798 3 L CB 1.379 43.424 42.059 -0.022 0.000 1.307 3 L HN 0.230 8.455 8.230 -0.009 0.000 0.475 4 Q N 1.051 120.827 119.800 -0.039 0.000 2.566 4 Q HA 0.115 4.420 4.340 -0.057 0.000 0.221 4 Q C -1.177 174.781 176.000 -0.070 0.000 1.195 4 Q CA -0.780 54.990 55.803 -0.055 0.000 0.967 4 Q CB -0.526 28.180 28.738 -0.052 0.000 1.337 4 Q HN 0.328 8.577 8.270 -0.036 0.000 0.553 5 V N 5.560 125.427 119.914 -0.077 0.000 2.785 5 V HA 0.459 4.752 4.120 -0.072 -0.216 0.300 5 V C -0.090 175.913 176.094 -0.152 0.000 1.062 5 V CA -0.696 61.556 62.300 -0.081 0.000 1.029 5 V CB 1.336 33.135 31.823 -0.040 0.000 1.024 5 V HN -0.199 7.949 8.190 -0.069 0.000 0.477 6 L N 2.175 123.327 121.223 -0.119 0.000 2.331 6 L HA 0.437 4.624 4.340 -0.256 0.000 0.268 6 L C -1.234 175.611 176.870 -0.042 0.000 1.015 6 L CA -1.285 53.465 54.840 -0.151 0.000 0.807 6 L CB 0.641 42.657 42.059 -0.072 0.000 1.293 6 L HN 0.341 8.525 8.230 -0.077 0.000 0.451 7 H N -1.660 117.403 119.070 -0.011 0.000 2.713 7 H HA 0.241 4.850 4.556 -0.002 -0.054 0.340 7 H C -0.482 174.852 175.328 0.010 0.000 1.271 7 H CA -1.925 54.124 56.048 0.001 0.000 1.306 7 H CB 3.258 33.025 29.762 0.010 0.000 1.839 7 H HN -0.181 8.068 8.280 -0.052 0.000 0.627 8 I N -1.010 119.658 120.570 0.164 0.000 2.577 8 I HA 0.384 4.678 4.170 0.088 -0.071 0.305 8 I C -1.559 174.607 176.117 0.081 0.000 0.986 8 I CA -3.618 57.743 61.300 0.101 0.000 1.189 8 I CB -0.223 37.837 38.000 0.101 0.000 1.355 8 I HN 0.020 8.322 8.210 0.153 0.000 0.476 9 P HA 0.332 4.790 4.420 0.064 0.000 0.281 9 P C -1.889 175.441 177.300 0.050 0.000 1.249 9 P CA -0.622 62.511 63.100 0.055 0.000 0.810 9 P CB 1.886 33.609 31.700 0.039 0.000 1.008 10 D N 0.528 120.956 120.400 0.046 0.000 2.904 10 D HA 0.138 4.796 4.640 0.031 0.000 0.290 10 D C -0.409 175.914 176.300 0.038 0.000 1.180 10 D CA -0.750 53.272 54.000 0.036 0.000 1.065 10 D CB 1.815 42.632 40.800 0.028 0.000 1.386 10 D HN 0.028 8.429 8.370 0.051 0.000 0.599 11 E N -0.904 119.319 120.200 0.039 0.000 2.182 11 E HA 0.178 4.558 4.350 0.049 0.000 0.195 11 E C 1.640 178.292 176.600 0.087 0.000 0.933 11 E CA 1.482 57.915 56.400 0.055 0.000 0.940 11 E CB 0.493 30.224 29.700 0.052 0.000 0.945 11 E HN 0.286 8.664 8.360 0.030 0.000 0.477 12 R N 0.340 120.890 120.500 0.083 0.000 2.112 12 R HA -0.379 4.109 4.340 0.247 0.000 0.242 12 R C 2.506 178.872 176.300 0.109 0.000 1.137 12 R CA 3.031 59.195 56.100 0.106 0.000 0.944 12 R CB -0.770 29.514 30.300 -0.027 0.000 0.857 12 R HN -0.056 8.244 8.270 0.050 0.000 0.435 13 L N -4.410 116.841 121.223 0.047 0.000 2.051 13 L HA -0.279 4.143 4.340 -0.009 -0.087 0.214 13 L C 1.321 178.249 176.870 0.097 0.000 1.076 13 L CA 3.104 57.964 54.840 0.033 0.000 0.758 13 L CB -0.657 41.408 42.059 0.010 0.000 0.890 13 L HN 0.094 8.341 8.230 0.027 0.000 0.433 14 R N -7.272 113.282 120.500 0.089 0.000 2.432 14 R HA 0.102 4.546 4.340 0.100 -0.045 0.260 14 R C -0.504 175.837 176.300 0.068 0.000 0.935 14 R CA -1.190 54.960 56.100 0.083 0.000 1.080 14 R CB 0.325 30.660 30.300 0.058 0.000 1.155 14 R HN -0.667 7.542 8.270 0.076 0.107 0.531 15 K N 0.031 120.489 120.400 0.096 0.000 2.209 15 K HA -0.060 4.266 4.320 0.009 0.000 0.238 15 K C -1.315 175.308 176.600 0.037 0.000 1.028 15 K CA -0.759 55.559 56.287 0.052 0.000 0.935 15 K CB 1.502 34.058 32.500 0.092 0.000 1.162 15 K HN -0.430 7.688 8.250 0.130 0.210 0.485 16 V N -1.580 118.279 119.914 -0.091 0.000 2.966 16 V HA 0.257 4.521 4.120 0.019 -0.132 0.317 16 V C -0.513 175.508 176.094 -0.122 0.000 1.070 16 V CA -1.157 61.105 62.300 -0.064 0.000 1.008 16 V CB 2.083 33.864 31.823 -0.071 0.000 1.070 16 V HN 0.000 8.089 8.190 -0.169 0.000 0.457 17 A N 1.310 124.148 122.820 0.029 0.000 2.312 17 A HA 0.444 4.872 4.320 0.181 0.000 0.310 17 A C -1.756 175.852 177.584 0.039 0.000 1.139 17 A CA -1.726 50.380 52.037 0.115 0.000 0.886 17 A CB 3.239 22.335 19.000 0.159 0.000 1.350 17 A HN -0.281 7.891 8.150 0.037 0.000 0.479 18 K N -1.331 119.107 120.400 0.064 0.000 2.292 18 K HA 0.612 4.941 4.320 0.015 0.000 0.257 18 K C -2.667 173.955 176.600 0.036 0.000 0.940 18 K CA -3.595 52.712 56.287 0.034 0.000 0.811 18 K CB 0.942 33.462 32.500 0.033 0.000 1.120 18 K HN 0.287 8.463 8.250 0.107 0.138 0.428 19 P HA 0.272 4.804 4.420 0.023 -0.098 0.277 19 P C -1.500 175.810 177.300 0.016 0.000 1.240 19 P CA -0.811 62.300 63.100 0.018 0.000 0.798 19 P CB 0.788 32.493 31.700 0.009 0.000 0.979 20 V N 3.376 123.299 119.914 0.015 0.000 3.166 20 V HA 0.169 4.298 4.120 0.014 0.000 0.317 20 V C 0.183 176.281 176.094 0.007 0.000 1.136 20 V CA -1.224 61.084 62.300 0.014 0.000 1.035 20 V CB 2.294 34.129 31.823 0.020 0.000 1.110 20 V HN -0.288 8.250 8.190 0.014 -0.339 0.450 21 E N -0.890 119.314 120.200 0.007 0.000 2.288 21 E HA 0.109 4.457 4.350 -0.002 0.000 0.200 21 E C -1.089 175.514 176.600 0.006 0.000 0.880 21 E CA 0.631 57.032 56.400 0.003 0.000 0.971 21 E CB 0.886 30.587 29.700 0.003 0.000 0.954 21 E HN 0.230 8.596 8.360 0.010 0.000 0.489 22 E N 0.238 120.445 120.200 0.011 0.000 2.235 22 E HA 0.110 4.469 4.350 0.015 0.000 0.265 22 E C -1.421 175.191 176.600 0.020 0.000 0.940 22 E CA -0.782 55.627 56.400 0.015 0.000 0.819 22 E CB 1.406 31.114 29.700 0.013 0.000 1.206 22 E HN -0.285 8.081 8.360 0.011 0.000 0.409 23 V N -0.281 119.648 119.914 0.025 0.000 3.164 23 V HA 0.236 4.373 4.120 0.028 0.000 0.313 23 V C -0.857 175.252 176.094 0.025 0.000 1.188 23 V CA -1.591 60.727 62.300 0.030 0.000 1.058 23 V CB 2.603 34.452 31.823 0.043 0.000 1.110 23 V HN 0.067 8.272 8.190 0.026 0.000 0.453 24 N N -0.328 118.387 118.700 0.025 0.000 3.662 24 N HA 0.102 4.886 4.740 0.017 -0.033 0.343 24 N C -1.320 174.200 175.510 0.016 0.000 1.583 24 N CA -0.683 52.377 53.050 0.018 0.000 0.710 24 N CB 1.190 39.686 38.487 0.015 0.000 2.746 24 N HN -0.042 8.355 8.380 0.029 0.000 0.577 25 A N -3.078 119.748 122.820 0.009 0.000 2.545 25 A HA 0.343 4.665 4.320 0.004 0.000 0.277 25 A C -0.513 177.073 177.584 0.003 0.000 1.301 25 A CA -0.054 51.985 52.037 0.004 0.000 0.935 25 A CB -0.546 18.453 19.000 -0.001 0.000 1.093 25 A HN 0.302 8.457 8.150 0.008 0.000 0.519 26 E N -0.615 119.590 120.200 0.009 0.000 2.399 26 E HA 0.033 4.385 4.350 0.005 0.000 0.205 26 E C 0.977 177.586 176.600 0.015 0.000 0.906 26 E CA 0.718 57.123 56.400 0.009 0.000 0.998 26 E CB 1.492 31.197 29.700 0.009 0.000 1.002 26 E HN 0.030 8.567 8.360 0.012 -0.169 0.501 27 I N 2.250 122.833 120.570 0.021 0.000 2.400 27 I HA -0.287 3.902 4.170 0.032 0.000 0.248 27 I C 1.224 177.362 176.117 0.034 0.000 1.109 27 I CA 2.863 64.183 61.300 0.033 0.000 1.425 27 I CB -0.019 38.006 38.000 0.041 0.000 1.094 27 I HN 0.055 8.485 8.210 0.021 -0.207 0.425 28 Q N 0.846 120.660 119.800 0.024 0.000 2.077 28 Q HA -0.463 3.888 4.340 0.019 0.000 0.206 28 Q C 1.703 177.706 176.000 0.005 0.000 0.989 28 Q CA 3.641 59.451 55.803 0.011 0.000 0.853 28 Q CB -1.321 27.413 28.738 -0.006 0.000 0.907 28 Q HN -0.175 8.108 8.270 0.022 0.000 0.418 29 R N -0.572 119.930 120.500 0.004 0.000 2.083 29 R HA -0.269 4.065 4.340 -0.010 0.000 0.237 29 R C 2.369 178.676 176.300 0.012 0.000 1.137 29 R CA 2.953 59.053 56.100 0.000 0.000 0.951 29 R CB -0.841 29.459 30.300 -0.001 0.000 0.851 29 R HN 0.069 8.273 8.270 0.005 0.070 0.434 30 I N -0.323 120.261 120.570 0.022 0.000 2.163 30 I HA -0.385 4.012 4.170 0.018 -0.216 0.240 30 I C 2.306 178.457 176.117 0.056 0.000 1.081 30 I CA 3.654 64.972 61.300 0.029 0.000 1.353 30 I CB 0.106 38.123 38.000 0.029 0.000 1.054 30 I HN -0.503 7.620 8.210 0.022 0.101 0.407 31 V N 0.749 120.710 119.914 0.078 0.000 2.277 31 V HA -0.578 3.645 4.120 0.171 0.000 0.255 31 V C 1.815 178.035 176.094 0.210 0.000 1.074 31 V CA 4.996 67.386 62.300 0.149 0.000 1.058 31 V CB -0.463 31.437 31.823 0.129 0.000 0.656 31 V HN 0.307 8.535 8.190 0.063 0.000 0.449 32 D N -1.832 118.619 120.400 0.086 0.000 2.097 32 D HA -0.339 4.330 4.640 0.049 0.000 0.197 32 D C 1.453 177.799 176.300 0.077 0.000 0.984 32 D CA 3.790 57.816 54.000 0.044 0.000 0.826 32 D CB -0.120 40.652 40.800 -0.047 0.000 0.973 32 D HN -0.012 8.377 8.370 0.041 0.006 0.460 33 D N -0.343 120.081 120.400 0.041 0.000 2.203 33 D HA -0.346 4.295 4.640 0.002 0.000 0.199 33 D C 2.002 178.323 176.300 0.035 0.000 0.997 33 D CA 2.897 56.910 54.000 0.021 0.000 0.863 33 D CB -0.742 40.064 40.800 0.010 0.000 0.928 33 D HN -0.413 7.922 8.370 0.030 0.053 0.458 34 M N -0.363 119.282 119.600 0.075 0.000 2.098 34 M HA -0.426 4.060 4.480 0.011 0.000 0.262 34 M C 2.046 178.357 176.300 0.018 0.000 1.072 34 M CA 4.369 59.694 55.300 0.043 0.000 1.133 34 M CB -0.013 32.617 32.600 0.051 0.000 1.344 34 M HN -0.272 7.934 8.290 0.106 0.148 0.414 35 F N -0.328 119.579 119.950 -0.072 0.000 2.043 35 F HA -0.463 4.092 4.527 0.048 0.000 0.297 35 F C 2.666 178.245 175.800 -0.368 0.000 1.118 35 F CA 3.918 61.800 58.000 -0.196 0.000 1.202 35 F CB -0.877 37.894 39.000 -0.383 0.000 0.965 35 F HN -0.065 8.456 8.300 0.461 0.055 0.482 36 E N -2.459 117.668 120.200 -0.121 0.000 2.108 36 E HA -0.450 3.761 4.350 -0.232 0.000 0.203 36 E C 2.247 178.826 176.600 -0.036 0.000 1.022 36 E CA 3.247 59.569 56.400 -0.131 0.000 0.823 36 E CB -0.602 29.061 29.700 -0.062 0.000 0.744 36 E HN 0.116 8.479 8.360 0.005 0.000 0.456 37 T N 1.516 116.067 114.554 -0.005 0.000 2.739 37 T HA -0.236 4.128 4.350 0.023 0.000 0.249 37 T C 1.587 176.318 174.700 0.053 0.000 1.050 37 T CA 4.567 66.679 62.100 0.020 0.000 1.165 37 T CB -0.050 68.820 68.868 0.003 0.000 0.872 37 T HN -0.574 7.562 8.240 -0.010 0.098 0.411 38 M N 2.488 122.108 119.600 0.033 0.000 2.164 38 M HA -0.634 3.843 4.480 -0.005 0.000 0.251 38 M C 1.156 177.523 176.300 0.111 0.000 1.087 38 M CA 3.988 59.305 55.300 0.028 0.000 1.071 38 M CB -0.077 32.492 32.600 -0.053 0.000 1.347 38 M HN 0.102 8.310 8.290 0.004 0.085 0.399 39 Y N -2.720 117.541 120.300 -0.065 0.000 2.084 39 Y HA -0.294 4.227 4.550 -0.048 0.000 0.279 39 Y C 2.140 178.030 175.900 -0.016 0.000 1.119 39 Y CA 1.856 59.937 58.100 -0.031 0.000 1.101 39 Y CB -0.806 37.664 38.460 0.016 0.000 0.989 39 Y HN -0.037 8.289 8.280 0.297 0.132 0.484 40 A N -2.921 120.022 122.820 0.204 0.000 1.985 40 A HA -0.366 4.018 4.320 0.107 0.000 0.223 40 A C 1.720 179.343 177.584 0.065 0.000 1.189 40 A CA 2.295 54.395 52.037 0.105 0.000 0.658 40 A CB -0.320 18.721 19.000 0.069 0.000 0.820 40 A HN -0.589 7.703 8.150 0.237 0.000 0.464 41 E N -1.168 119.066 120.200 0.056 0.000 3.122 41 E HA -0.034 4.337 4.350 0.035 0.000 0.367 41 E C -0.321 176.287 176.600 0.013 0.000 0.496 41 E CA -0.072 56.348 56.400 0.034 0.000 1.980 41 E CB 0.674 30.394 29.700 0.033 0.000 2.034 41 E HN -0.218 8.144 8.360 0.070 0.040 0.508 42 E N -1.940 118.257 120.200 -0.005 0.000 4.126 42 E HA 0.119 4.450 4.350 -0.031 0.000 0.198 42 E C -1.558 175.009 176.600 -0.054 0.000 1.093 42 E CA -0.410 55.974 56.400 -0.027 0.000 1.471 42 E CB 0.409 30.099 29.700 -0.018 0.000 1.190 42 E HN -0.121 8.237 8.360 -0.004 0.000 0.407 43 G N -0.224 108.535 108.800 -0.069 0.000 2.533 43 G HA2 0.515 4.406 3.960 -0.117 0.000 0.304 43 G HA3 0.515 4.409 3.960 -0.111 0.000 0.304 43 G C -1.618 173.204 174.900 -0.130 0.000 1.263 43 G CA -0.767 44.269 45.100 -0.107 0.000 0.964 43 G HN -0.577 7.681 8.290 -0.054 0.000 0.479 44 I N -6.081 114.400 120.570 -0.148 0.000 2.628 44 I HA 0.308 4.381 4.170 -0.162 0.000 0.255 44 I C -0.850 175.174 176.117 -0.155 0.000 1.119 44 I CA 0.237 61.447 61.300 -0.149 0.000 1.448 44 I CB 1.050 38.975 38.000 -0.124 0.000 1.133 44 I HN 0.132 8.244 8.210 -0.163 0.000 0.438 45 G N -2.340 106.366 108.800 -0.156 0.000 2.643 45 G HA2 0.265 4.316 3.960 -0.150 0.000 0.305 45 G HA3 0.265 4.162 3.960 -0.104 0.000 0.305 45 G C -1.975 172.856 174.900 -0.115 0.000 1.387 45 G CA -1.097 43.924 45.100 -0.132 0.000 0.982 45 G HN -0.699 7.484 8.290 -0.179 0.000 0.501 46 L N 3.351 124.517 121.223 -0.095 0.000 2.333 46 L HA 0.334 4.713 4.340 -0.052 -0.070 0.269 46 L C -2.419 174.448 176.870 -0.006 0.000 1.010 46 L CA -1.799 53.008 54.840 -0.056 0.000 0.818 46 L CB 4.351 46.367 42.059 -0.071 0.000 1.306 46 L HN -0.219 7.938 8.230 -0.122 0.000 0.430 47 A N 1.514 124.347 122.820 0.021 0.000 2.322 47 A HA 0.556 4.911 4.320 0.058 0.000 0.327 47 A C -1.188 176.407 177.584 0.019 0.000 1.134 47 A CA -1.986 50.083 52.037 0.054 0.000 0.831 47 A CB 2.755 21.829 19.000 0.123 0.000 1.288 47 A HN -0.005 8.358 8.150 0.001 -0.212 0.472 48 A N -0.479 122.357 122.820 0.027 0.000 2.833 48 A HA 0.257 4.569 4.320 -0.012 0.000 0.293 48 A C -1.010 176.561 177.584 -0.023 0.000 1.338 48 A CA 0.222 52.260 52.037 0.000 0.000 0.959 48 A CB 0.130 19.138 19.000 0.012 0.000 1.094 48 A HN 0.034 8.212 8.150 0.046 0.000 0.569 49 T N -2.195 112.349 114.554 -0.016 0.000 3.040 49 T HA 0.260 4.743 4.350 -0.094 -0.190 0.266 49 T C 0.068 174.732 174.700 -0.061 0.000 1.005 49 T CA -0.834 61.248 62.100 -0.029 0.000 0.906 49 T CB -0.165 68.741 68.868 0.062 0.000 1.082 49 T HN -0.074 8.052 8.240 -0.003 0.113 0.531 50 Q N 0.082 119.840 119.800 -0.070 0.000 2.317 50 Q HA 0.110 4.397 4.340 -0.089 0.000 0.220 50 Q C 0.321 176.278 176.000 -0.072 0.000 0.873 50 Q CA 1.829 57.580 55.803 -0.086 0.000 0.936 50 Q CB 0.715 29.385 28.738 -0.113 0.000 1.105 50 Q HN -0.686 7.484 8.270 -0.055 0.067 0.520 51 V N -5.017 114.856 119.914 -0.069 0.000 2.790 51 V HA -0.058 4.186 4.120 -0.061 -0.161 0.204 51 V C -0.485 175.559 176.094 -0.083 0.000 1.189 51 V CA -0.500 61.762 62.300 -0.064 0.000 1.268 51 V CB 1.014 32.808 31.823 -0.049 0.000 0.913 51 V HN -0.586 7.563 8.190 -0.067 0.000 0.502 52 D N -1.742 118.599 120.400 -0.098 0.000 2.312 52 D HA 0.058 4.598 4.640 -0.167 0.000 0.229 52 D C -2.031 174.166 176.300 -0.172 0.000 1.337 52 D CA -0.040 53.877 54.000 -0.138 0.000 0.964 52 D CB -0.086 40.657 40.800 -0.094 0.000 1.456 52 D HN -0.169 8.148 8.370 -0.087 0.000 0.547 53 I N 3.105 123.505 120.570 -0.282 0.000 2.842 53 I HA 0.052 4.100 4.170 -0.202 0.000 0.296 53 I C -2.049 173.815 176.117 -0.422 0.000 1.538 53 I CA -0.403 60.746 61.300 -0.252 0.000 0.994 53 I CB 4.394 42.333 38.000 -0.102 0.000 1.372 53 I HN -0.352 7.647 8.210 -0.353 0.000 0.478 54 H N 2.599 121.676 119.070 0.012 0.000 2.471 54 H HA 0.442 5.009 4.556 0.017 0.000 0.234 54 H C -1.629 173.709 175.328 0.016 0.000 1.388 54 H CA -0.915 55.142 56.048 0.014 0.000 1.198 54 H CB -0.135 29.634 29.762 0.011 0.000 1.714 54 H HN 0.359 8.623 8.280 -0.026 0.000 0.536 55 Q N -0.484 119.378 119.800 0.103 0.000 2.668 55 Q HA 0.687 5.279 4.340 0.074 -0.207 0.298 55 Q C -1.484 174.556 176.000 0.066 0.000 1.071 55 Q CA -2.151 53.695 55.803 0.071 0.000 0.789 55 Q CB 3.978 32.744 28.738 0.046 0.000 1.497 55 Q HN -0.232 8.016 8.270 0.063 0.060 0.460 56 R N 0.293 120.825 120.500 0.054 0.000 2.272 56 R HA 0.184 4.560 4.340 0.061 0.000 0.323 56 R C -1.914 174.419 176.300 0.054 0.000 1.002 56 R CA -0.343 55.789 56.100 0.053 0.000 0.900 56 R CB 0.466 30.791 30.300 0.041 0.000 1.151 56 R HN 0.350 8.649 8.270 0.048 0.000 0.507 57 I N 3.012 123.617 120.570 0.059 0.000 2.610 57 I HA 0.454 4.832 4.170 0.081 -0.159 0.289 57 I C -2.118 174.042 176.117 0.071 0.000 1.163 57 I CA -0.752 60.590 61.300 0.070 0.000 1.044 57 I CB 3.972 42.010 38.000 0.063 0.000 1.251 57 I HN 0.146 8.391 8.210 0.057 0.000 0.424 58 I N 3.420 124.042 120.570 0.086 0.000 3.006 58 I HA 0.945 5.256 4.170 0.046 -0.114 0.306 58 I C -3.054 173.109 176.117 0.076 0.000 1.250 58 I CA -2.381 58.959 61.300 0.067 0.000 0.996 58 I CB 4.675 42.716 38.000 0.068 0.000 1.261 58 I HN 0.736 9.011 8.210 0.108 0.000 0.442 59 V N -2.459 117.455 119.914 0.001 0.000 3.102 59 V HA 0.788 5.084 4.120 0.108 -0.112 0.312 59 V C -2.431 173.576 176.094 -0.145 0.000 1.135 59 V CA -3.147 59.120 62.300 -0.054 0.000 1.022 59 V CB 3.886 35.504 31.823 -0.341 0.000 1.056 59 V HN 0.273 8.441 8.190 -0.036 0.000 0.436 60 I N -0.657 119.836 120.570 -0.128 0.000 2.769 60 I HA 0.519 4.783 4.170 -0.130 -0.172 0.298 60 I C -1.611 174.451 176.117 -0.091 0.000 1.128 60 I CA -0.548 60.696 61.300 -0.094 0.000 1.031 60 I CB 4.840 42.845 38.000 0.009 0.000 1.235 60 I HN 0.364 8.443 8.210 -0.019 0.119 0.423 61 D N 5.311 125.647 120.400 -0.106 0.000 2.586 61 D HA 0.552 5.441 4.640 0.019 -0.237 0.254 61 D C 0.046 176.287 176.300 -0.099 0.000 1.248 61 D CA 0.043 53.989 54.000 -0.090 0.000 0.843 61 D CB 1.348 42.005 40.800 -0.238 0.000 1.332 61 D HN 0.321 8.534 8.370 -0.118 0.086 0.523 62 V N -3.778 116.107 119.914 -0.048 0.000 3.649 62 V HA 0.161 4.239 4.120 -0.069 0.000 0.275 62 V C -0.347 175.721 176.094 -0.043 0.000 1.281 62 V CA -0.497 61.773 62.300 -0.050 0.000 1.143 62 V CB -0.010 31.797 31.823 -0.028 0.000 0.892 62 V HN -0.269 7.912 8.190 -0.014 0.000 0.441 63 S N 1.679 117.356 115.700 -0.038 0.000 2.666 63 S HA 0.069 4.525 4.470 -0.024 0.000 0.279 63 S C 0.034 174.603 174.600 -0.052 0.000 1.149 63 S CA -0.288 57.894 58.200 -0.030 0.000 1.020 63 S CB 1.487 64.682 63.200 -0.009 0.000 1.127 63 S HN -0.459 7.784 8.310 -0.032 0.048 0.537 64 E N -0.889 119.289 120.200 -0.038 0.000 2.099 64 E HA -0.075 4.241 4.350 -0.057 0.000 0.191 64 E C -0.419 176.155 176.600 -0.043 0.000 0.962 64 E CA 1.306 57.680 56.400 -0.043 0.000 0.826 64 E CB 0.461 30.145 29.700 -0.027 0.000 0.788 64 E HN 0.379 8.725 8.360 -0.024 0.000 0.461 65 N N -1.698 116.989 118.700 -0.021 0.000 3.012 65 N HA 0.024 4.757 4.740 -0.012 0.000 0.270 65 N C -0.946 174.579 175.510 0.025 0.000 1.469 65 N CA -0.765 52.283 53.050 -0.003 0.000 0.928 65 N CB -1.249 37.241 38.487 0.005 0.000 1.219 65 N HN -0.257 8.114 8.380 -0.014 0.000 0.492 66 R N -1.358 119.160 120.500 0.030 0.000 3.109 66 R HA -0.394 4.053 4.340 0.179 0.000 0.241 66 R C -1.077 175.282 176.300 0.098 0.000 0.882 66 R CA 1.326 57.507 56.100 0.135 0.000 0.604 66 R CB -2.605 27.820 30.300 0.209 0.000 1.040 66 R HN 0.413 8.663 8.270 -0.033 0.000 0.480 67 D N -1.565 118.874 120.400 0.065 0.000 2.725 67 D HA -0.012 4.651 4.640 0.038 0.000 0.269 67 D C -0.262 176.069 176.300 0.052 0.000 1.018 67 D CA 1.650 55.677 54.000 0.044 0.000 0.956 67 D CB 1.615 42.427 40.800 0.021 0.000 1.141 67 D HN -0.254 8.157 8.370 0.046 -0.013 0.478 68 E N 1.400 121.638 120.200 0.063 0.000 2.261 68 E HA 0.193 4.577 4.350 0.057 0.000 0.239 68 E C -1.800 174.894 176.600 0.157 0.000 0.991 68 E CA -1.642 54.802 56.400 0.073 0.000 0.847 68 E CB -0.352 29.371 29.700 0.039 0.000 1.223 68 E HN -0.366 8.025 8.360 0.052 0.000 0.446 69 R N 3.513 124.139 120.500 0.211 0.000 2.287 69 R HA 0.252 5.311 4.340 0.739 -0.275 0.327 69 R C -0.788 175.758 176.300 0.410 0.000 1.109 69 R CA -0.942 55.451 56.100 0.487 0.000 1.013 69 R CB 0.022 30.463 30.300 0.235 0.000 1.126 69 R HN -0.304 8.041 8.270 0.126 0.000 0.503 70 L N 5.090 126.590 121.223 0.463 0.000 2.399 70 L HA 0.217 4.658 4.340 0.168 0.000 0.265 70 L C -1.127 175.975 176.870 0.387 0.000 1.089 70 L CA -1.540 53.474 54.840 0.290 0.000 0.802 70 L CB 1.909 44.063 42.059 0.159 0.000 1.180 70 L HN 0.617 8.970 8.230 0.390 0.111 0.454 71 V N 1.088 121.144 119.914 0.236 0.000 2.925 71 V HA 0.469 4.910 4.120 0.302 -0.139 0.311 71 V C -1.205 175.085 176.094 0.326 0.000 1.104 71 V CA -1.534 60.925 62.300 0.265 0.000 0.954 71 V CB 3.999 35.938 31.823 0.193 0.000 1.022 71 V HN -0.033 8.234 8.190 0.128 0.000 0.427 72 L N 4.351 125.747 121.223 0.288 0.000 2.580 72 L HA 0.374 4.973 4.340 0.431 0.000 0.266 72 L C -1.553 175.411 176.870 0.157 0.000 0.955 72 L CA -0.517 54.487 54.840 0.274 0.000 0.886 72 L CB 2.577 44.743 42.059 0.178 0.000 1.263 72 L HN 0.253 8.620 8.230 0.228 0.000 0.406 73 I N 2.644 123.287 120.570 0.121 0.000 3.025 73 I HA 0.042 4.375 4.170 0.083 -0.113 0.236 73 I C -0.145 175.987 176.117 0.025 0.000 1.063 73 I CA -0.366 60.979 61.300 0.074 0.000 1.476 73 I CB 1.120 39.165 38.000 0.075 0.000 1.331 73 I HN -0.096 8.191 8.210 0.129 0.000 0.457 74 N N -1.724 116.964 118.700 -0.020 0.000 3.112 74 N HA 0.405 5.139 4.740 -0.010 0.000 0.270 74 N C -1.928 173.532 175.510 -0.082 0.000 1.385 74 N CA -2.087 50.942 53.050 -0.034 0.000 0.986 74 N CB 1.426 39.895 38.487 -0.031 0.000 1.261 74 N HN -0.124 8.233 8.380 -0.038 0.000 0.495 75 P HA 0.170 4.586 4.420 -0.173 -0.101 0.268 75 P C -0.903 176.363 177.300 -0.055 0.000 1.541 75 P CA -0.479 62.565 63.100 -0.093 0.000 1.093 75 P CB -1.245 30.428 31.700 -0.044 0.000 1.551 76 E N 4.488 124.649 120.200 -0.065 0.000 2.371 76 E HA -0.054 4.282 4.350 -0.023 0.000 0.257 76 E C -1.369 175.211 176.600 -0.033 0.000 1.134 76 E CA -1.085 55.293 56.400 -0.037 0.000 0.919 76 E CB 1.271 30.949 29.700 -0.036 0.000 1.025 76 E HN 0.056 8.360 8.360 -0.093 0.000 0.438 77 L N 0.678 121.891 121.223 -0.017 0.000 2.357 77 L HA 0.031 4.364 4.340 -0.012 0.000 0.273 77 L C -0.840 176.023 176.870 -0.012 0.000 1.080 77 L CA -0.026 54.807 54.840 -0.011 0.000 0.803 77 L CB 0.960 43.018 42.059 -0.002 0.000 1.174 77 L HN 0.227 8.450 8.230 -0.013 0.000 0.443 78 L N 2.411 123.629 121.223 -0.009 0.000 2.666 78 L HA 0.183 4.518 4.340 -0.009 0.000 0.184 78 L C -0.399 176.469 176.870 -0.002 0.000 1.092 78 L CA 0.697 55.533 54.840 -0.008 0.000 0.857 78 L CB 2.005 44.058 42.059 -0.009 0.000 1.281 78 L HN 0.535 8.761 8.230 -0.007 0.000 0.489 79 E N -0.895 119.306 120.200 0.001 0.000 2.299 79 E HA 0.267 4.619 4.350 0.002 0.000 0.265 79 E C -1.926 174.677 176.600 0.005 0.000 0.911 79 E CA -2.191 54.211 56.400 0.003 0.000 0.789 79 E CB 2.893 32.597 29.700 0.006 0.000 1.246 79 E HN -0.012 8.237 8.360 0.001 0.111 0.427 80 K N 0.846 121.248 120.400 0.004 0.000 2.832 80 K HA 0.338 4.841 4.320 0.005 -0.180 0.243 80 K C -1.618 174.983 176.600 0.002 0.000 1.117 80 K CA -1.071 55.218 56.287 0.003 0.000 1.068 80 K CB 0.326 32.828 32.500 0.002 0.000 1.286 80 K HN 0.078 8.330 8.250 0.003 0.000 0.553 81 S N 2.412 118.114 115.700 0.003 0.000 2.480 81 S HA 0.078 4.548 4.470 0.001 0.000 0.286 81 S C -0.196 174.403 174.600 -0.000 0.000 1.180 81 S CA -0.039 58.162 58.200 0.002 0.000 1.075 81 S CB 1.458 64.660 63.200 0.003 0.000 0.996 81 S HN -0.035 8.314 8.310 0.005 -0.036 0.487 82 G N 3.098 111.897 108.800 -0.002 0.000 2.730 82 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.686 82 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.686 82 G C -2.246 172.648 174.900 -0.008 0.000 1.343 82 G CA -0.328 44.769 45.100 -0.004 0.000 0.826 82 G HN 0.371 8.660 8.290 -0.002 0.000 0.582 83 E N 0.287 120.480 120.200 -0.012 0.000 2.731 83 E HA 0.291 4.628 4.350 -0.022 0.000 0.248 83 E C -1.562 175.024 176.600 -0.023 0.000 1.084 83 E CA -1.398 54.990 56.400 -0.019 0.000 0.776 83 E CB 1.400 31.089 29.700 -0.019 0.000 1.404 83 E HN 0.235 8.589 8.360 -0.010 0.000 0.395 84 T N 2.968 117.508 114.554 -0.023 0.000 2.927 84 T HA 0.184 4.521 4.350 -0.021 0.000 0.286 84 T C -1.770 172.912 174.700 -0.031 0.000 1.040 84 T CA -1.845 60.242 62.100 -0.022 0.000 1.010 84 T CB 1.964 70.825 68.868 -0.012 0.000 1.177 84 T HN -0.052 8.127 8.240 -0.022 0.049 0.546 85 G N -0.363 108.424 108.800 -0.023 0.000 2.818 85 G HA2 0.545 4.524 3.960 -0.029 0.000 0.286 85 G HA3 0.545 4.559 3.960 -0.027 -0.070 0.286 85 G C -1.760 173.145 174.900 0.008 0.000 1.364 85 G CA -1.458 43.630 45.100 -0.019 0.000 0.938 85 G HN -0.103 8.178 8.290 -0.016 0.000 0.490 86 I N -4.562 116.029 120.570 0.035 0.000 2.582 86 I HA 0.454 4.640 4.170 0.026 0.000 0.292 86 I C -1.239 174.918 176.117 0.065 0.000 1.066 86 I CA -2.603 58.724 61.300 0.046 0.000 1.053 86 I CB 2.839 40.870 38.000 0.052 0.000 1.241 86 I HN -0.400 7.839 8.210 0.048 0.000 0.421 87 E N 7.192 127.419 120.200 0.045 0.000 2.232 87 E HA 0.076 4.620 4.350 0.055 -0.161 0.296 87 E C -1.155 175.483 176.600 0.064 0.000 1.372 87 E CA -0.350 56.080 56.400 0.049 0.000 1.527 87 E CB -1.440 28.276 29.700 0.026 0.000 1.424 87 E HN 0.344 8.722 8.360 0.030 0.000 0.485 88 E N -0.694 119.571 120.200 0.108 0.000 2.456 88 E HA 0.267 4.663 4.350 0.076 0.000 0.276 88 E C -1.500 175.226 176.600 0.210 0.000 0.981 88 E CA -1.380 55.083 56.400 0.105 0.000 0.814 88 E CB 4.703 34.426 29.700 0.039 0.000 1.382 88 E HN -0.237 8.143 8.360 0.147 0.068 0.459 89 G N -1.596 107.287 108.800 0.138 0.000 2.473 89 G HA2 0.313 4.575 3.960 0.503 0.000 0.321 89 G HA3 0.313 4.384 3.960 0.186 0.000 0.321 89 G C -1.861 173.007 174.900 -0.053 0.000 1.200 89 G CA -1.539 43.679 45.100 0.197 0.000 0.963 89 G HN 0.195 8.525 8.290 0.067 0.000 0.483 90 C N 0.522 119.718 119.300 -0.173 0.000 2.369 90 C HA 0.087 4.337 4.460 -0.350 0.000 0.089 90 C C -0.442 174.480 174.990 -0.113 0.000 2.614 90 C CA -0.669 58.178 59.018 -0.284 0.000 1.724 90 C CB 0.673 28.175 27.740 -0.397 0.000 2.453 90 C HN 0.406 8.579 8.230 -0.096 0.000 0.263 91 L N -2.732 118.445 121.223 -0.076 0.000 3.031 91 L HA 0.303 4.629 4.340 -0.023 0.000 0.167 91 L C 0.831 177.708 176.870 0.012 0.000 1.203 91 L CA 0.062 54.886 54.840 -0.027 0.000 0.857 91 L CB 1.454 43.497 42.059 -0.028 0.000 1.368 91 L HN 0.173 8.353 8.230 -0.083 0.000 0.534 92 S N -2.149 113.568 115.700 0.029 0.000 2.406 92 S HA -0.375 4.458 4.470 0.281 -0.195 0.242 92 S C 0.580 175.204 174.600 0.041 0.000 1.079 92 S CA 2.245 60.509 58.200 0.106 0.000 1.133 92 S CB 0.351 63.558 63.200 0.012 0.000 1.005 92 S HN -0.090 8.204 8.310 -0.026 0.000 0.443 93 I N -0.977 119.635 120.570 0.069 0.000 3.248 93 I HA -0.261 4.022 4.170 0.188 0.000 0.326 93 I C -1.469 174.654 176.117 0.010 0.000 1.178 93 I CA -0.836 60.541 61.300 0.129 0.000 1.464 93 I CB -1.710 36.439 38.000 0.247 0.000 1.285 93 I HN -0.065 8.176 8.210 0.073 0.013 0.551 94 P HA 0.235 4.598 4.420 -0.095 0.000 0.314 94 P C -0.968 176.334 177.300 0.003 0.000 1.306 94 P CA -1.703 61.383 63.100 -0.022 0.000 0.782 94 P CB 1.234 32.933 31.700 -0.001 0.000 1.337 95 E N -1.630 118.563 120.200 -0.011 0.000 2.245 95 E HA -0.387 3.959 4.350 -0.007 0.000 0.217 95 E C 0.300 176.909 176.600 0.015 0.000 1.069 95 E CA 2.346 58.745 56.400 -0.001 0.000 0.877 95 E CB -0.133 29.565 29.700 -0.004 0.000 0.757 95 E HN 0.277 8.623 8.360 -0.023 0.000 0.464 96 Q N -2.999 116.813 119.800 0.020 0.000 2.382 96 Q HA 0.050 4.400 4.340 0.016 0.000 0.229 96 Q C -0.386 175.648 176.000 0.058 0.000 1.006 96 Q CA -0.128 55.688 55.803 0.021 0.000 0.916 96 Q CB 0.568 29.304 28.738 -0.004 0.000 1.235 96 Q HN -0.385 7.872 8.270 0.016 0.022 0.512 97 R N -0.701 119.829 120.500 0.050 0.000 2.939 97 R HA 0.117 4.584 4.340 0.212 0.000 0.254 97 R C -1.458 174.865 176.300 0.039 0.000 1.123 97 R CA -1.604 54.563 56.100 0.110 0.000 1.020 97 R CB 2.527 32.879 30.300 0.088 0.000 1.206 97 R HN 0.088 8.372 8.270 0.023 0.000 0.491 98 A N -1.184 121.692 122.820 0.094 0.000 2.485 98 A HA 0.318 4.583 4.320 -0.093 0.000 0.292 98 A C -2.628 174.990 177.584 0.056 0.000 1.147 98 A CA -1.037 50.968 52.037 -0.054 0.000 0.750 98 A CB 3.267 22.005 19.000 -0.438 0.000 1.331 98 A HN 0.334 8.531 8.150 0.266 0.112 0.419 99 L N 0.404 121.627 121.223 0.001 0.000 3.218 99 L HA 0.482 5.010 4.340 0.042 -0.163 0.279 99 L C -0.222 176.640 176.870 -0.013 0.000 1.287 99 L CA -1.717 53.131 54.840 0.014 0.000 1.024 99 L CB 0.342 42.400 42.059 -0.002 0.000 1.409 99 L HN 0.305 8.505 8.230 -0.050 0.000 0.580 100 V N 3.361 123.268 119.914 -0.011 0.000 2.780 100 V HA -0.241 3.797 4.120 -0.137 0.000 0.301 100 V C -1.753 174.227 176.094 -0.191 0.000 1.168 100 V CA 0.567 62.795 62.300 -0.120 0.000 1.305 100 V CB 0.139 31.926 31.823 -0.060 0.000 0.858 100 V HN -0.028 8.081 8.190 0.033 0.101 0.502 101 P HA 0.089 4.430 4.420 -0.130 0.000 0.286 101 P C -1.814 175.296 177.300 -0.317 0.000 1.321 101 P CA -0.537 62.440 63.100 -0.206 0.000 0.790 101 P CB 0.221 31.841 31.700 -0.133 0.000 0.897 102 R N 4.285 124.667 120.500 -0.196 0.000 3.307 102 R HA 0.242 4.452 4.340 -0.217 0.000 0.227 102 R C -1.342 174.909 176.300 -0.081 0.000 1.645 102 R CA -2.079 53.926 56.100 -0.159 0.000 1.015 102 R CB 2.672 32.908 30.300 -0.105 0.000 1.832 102 R HN -0.288 7.903 8.270 -0.132 0.000 0.533 103 A N -3.492 119.299 122.820 -0.048 0.000 2.263 103 A HA 0.328 4.631 4.320 -0.028 0.000 0.318 103 A C -1.472 176.101 177.584 -0.017 0.000 1.111 103 A CA -0.995 51.026 52.037 -0.027 0.000 0.901 103 A CB 2.136 21.127 19.000 -0.014 0.000 1.280 103 A HN 0.037 8.161 8.150 -0.043 0.000 0.503 104 E N -1.233 118.960 120.200 -0.010 0.000 2.228 104 E HA 0.061 4.407 4.350 -0.006 0.000 0.197 104 E C -0.015 176.585 176.600 0.001 0.000 0.909 104 E CA 0.765 57.162 56.400 -0.005 0.000 0.911 104 E CB 2.573 32.270 29.700 -0.006 0.000 0.887 104 E HN -0.038 8.245 8.360 -0.009 0.072 0.481 105 K N -2.999 117.403 120.400 0.003 0.000 2.426 105 K HA 0.403 4.842 4.320 0.010 -0.113 0.251 105 K C -1.675 174.931 176.600 0.009 0.000 0.941 105 K CA -1.539 54.752 56.287 0.008 0.000 0.808 105 K CB 3.654 36.159 32.500 0.008 0.000 1.265 105 K HN -0.072 8.087 8.250 0.001 0.091 0.432 106 V N -4.255 115.668 119.914 0.015 0.000 3.048 106 V HA 0.449 4.634 4.120 0.011 -0.058 0.303 106 V C -1.903 174.204 176.094 0.021 0.000 1.214 106 V CA -1.861 60.448 62.300 0.015 0.000 0.984 106 V CB 3.904 35.737 31.823 0.016 0.000 1.054 106 V HN 0.684 8.885 8.190 0.018 0.000 0.430 107 K N 3.603 124.013 120.400 0.016 0.000 2.413 107 K HA 0.730 5.245 4.320 0.031 -0.177 0.257 107 K C -0.558 176.047 176.600 0.009 0.000 0.946 107 K CA -1.012 55.287 56.287 0.020 0.000 0.823 107 K CB 2.235 34.745 32.500 0.017 0.000 1.109 107 K HN 0.495 8.607 8.250 0.011 0.145 0.427 108 I N -0.747 119.827 120.570 0.007 0.000 3.264 108 I HA 0.834 5.064 4.170 -0.029 -0.076 0.309 108 I C -2.288 173.786 176.117 -0.070 0.000 1.099 108 I CA -3.353 57.930 61.300 -0.028 0.000 0.989 108 I CB 4.856 42.837 38.000 -0.032 0.000 1.250 108 I HN 1.061 9.177 8.210 0.026 0.110 0.478 109 R N -1.404 119.021 120.500 -0.125 0.000 2.483 109 R HA 0.824 5.234 4.340 -0.216 -0.199 0.303 109 R C -2.140 173.968 176.300 -0.319 0.000 0.987 109 R CA -1.359 54.622 56.100 -0.198 0.000 0.881 109 R CB 3.178 33.410 30.300 -0.113 0.000 1.177 109 R HN -0.103 8.104 8.270 -0.105 0.000 0.451 110 A N 4.788 127.215 122.820 -0.655 0.000 2.470 110 A HA 0.729 4.939 4.320 -0.388 -0.123 0.271 110 A C -2.345 174.828 177.584 -0.684 0.000 1.269 110 A CA -2.271 49.322 52.037 -0.740 0.000 0.828 110 A CB 3.344 21.725 19.000 -1.032 0.000 1.374 110 A HN 1.097 8.719 8.150 -0.880 0.000 0.454 111 L N -3.912 117.103 121.223 -0.348 0.000 2.350 111 L HA 0.629 5.084 4.340 0.063 -0.078 0.260 111 L C -1.217 175.856 176.870 0.339 0.000 1.015 111 L CA -1.771 53.080 54.840 0.018 0.000 0.821 111 L CB 4.243 46.316 42.059 0.023 0.000 1.370 111 L HN 0.032 8.101 8.230 -0.269 0.000 0.416 112 D N 0.058 120.698 120.400 0.400 0.000 2.621 112 D HA 0.303 5.196 4.640 0.421 0.000 0.255 112 D C 0.785 177.176 176.300 0.151 0.000 1.122 112 D CA -2.111 52.091 54.000 0.336 0.000 1.096 112 D CB 1.922 42.828 40.800 0.177 0.000 1.282 112 D HN -0.195 8.389 8.370 0.290 -0.040 0.619 113 R N -3.373 117.183 120.500 0.094 0.000 2.234 113 R HA -0.498 3.876 4.340 0.057 0.000 0.262 113 R C 1.350 177.673 176.300 0.038 0.000 1.150 113 R CA 3.613 59.741 56.100 0.046 0.000 0.981 113 R CB -0.093 30.204 30.300 -0.004 0.000 0.899 113 R HN 0.392 8.711 8.270 0.083 0.000 0.458 114 D N -4.815 115.608 120.400 0.038 0.000 2.201 114 D HA -0.076 4.720 4.640 0.020 -0.144 0.209 114 D C -0.138 176.188 176.300 0.043 0.000 0.961 114 D CA 0.838 54.856 54.000 0.030 0.000 0.861 114 D CB 2.278 43.090 40.800 0.021 0.000 0.997 114 D HN -0.486 8.122 8.370 0.041 -0.213 0.486 115 G N -2.322 106.518 108.800 0.067 0.000 2.414 115 G HA2 -0.206 3.860 3.960 0.083 0.000 0.191 115 G HA3 -0.206 3.784 3.960 0.050 0.000 0.191 115 G C -0.812 174.137 174.900 0.081 0.000 1.082 115 G CA -0.380 44.762 45.100 0.070 0.000 0.785 115 G HN -0.291 8.341 8.290 0.083 -0.292 0.484 116 K N 0.493 120.967 120.400 0.123 0.000 2.265 116 K HA 0.507 4.884 4.320 0.095 0.000 0.267 116 K C -2.417 174.328 176.600 0.241 0.000 0.994 116 K CA -3.739 52.631 56.287 0.138 0.000 0.860 116 K CB 0.562 33.131 32.500 0.115 0.000 1.099 116 K HN -0.208 8.460 8.250 0.146 -0.330 0.448 117 P HA 0.447 5.124 4.420 0.032 -0.237 0.287 117 P C -1.376 176.049 177.300 0.210 0.000 1.281 117 P CA -0.923 62.243 63.100 0.109 0.000 0.781 117 P CB 0.328 32.045 31.700 0.029 0.000 0.903 118 F N 1.045 121.004 119.950 0.015 0.000 2.599 118 F HA 0.387 4.921 4.527 0.013 0.000 0.311 118 F C -2.003 173.806 175.800 0.016 0.000 1.076 118 F CA -1.851 56.158 58.000 0.015 0.000 0.937 118 F CB 2.496 41.506 39.000 0.017 0.000 1.282 118 F HN 0.297 8.259 8.300 -0.372 0.114 0.460 119 E N 1.894 122.188 120.200 0.157 0.000 2.149 119 E HA 0.522 5.053 4.350 -0.031 -0.201 0.255 119 E C -1.282 175.404 176.600 0.142 0.000 0.888 119 E CA -1.337 55.098 56.400 0.059 0.000 0.742 119 E CB 0.396 30.116 29.700 0.034 0.000 1.164 119 E HN 0.199 8.682 8.360 0.205 0.000 0.422 120 L N 4.719 126.047 121.223 0.175 0.000 2.289 120 L HA 0.434 4.888 4.340 0.190 0.000 0.285 120 L C -2.047 174.888 176.870 0.109 0.000 1.049 120 L CA -0.854 54.106 54.840 0.201 0.000 0.804 120 L CB 2.283 44.564 42.059 0.370 0.000 1.195 120 L HN -0.145 8.143 8.230 0.097 0.000 0.428 121 E N 4.403 124.654 120.200 0.085 0.000 2.227 121 E HA 0.998 5.585 4.350 0.050 -0.206 0.268 121 E C -1.447 175.184 176.600 0.052 0.000 0.907 121 E CA -2.519 53.914 56.400 0.056 0.000 0.786 121 E CB 2.674 32.399 29.700 0.041 0.000 1.191 121 E HN 0.119 8.531 8.360 0.086 0.000 0.411 122 A N 1.442 124.287 122.820 0.042 0.000 2.479 122 A HA 0.409 4.750 4.320 0.035 0.000 0.296 122 A C -2.716 174.882 177.584 0.023 0.000 1.121 122 A CA -1.111 50.947 52.037 0.035 0.000 0.743 122 A CB 2.685 21.709 19.000 0.040 0.000 1.323 122 A HN 0.717 8.889 8.150 0.038 0.000 0.415 123 D N -3.203 117.208 120.400 0.018 0.000 2.585 123 D HA 0.114 4.760 4.640 0.011 0.000 0.254 123 D C 1.159 177.464 176.300 0.008 0.000 1.067 123 D CA -1.435 52.572 54.000 0.012 0.000 1.090 123 D CB 2.298 43.104 40.800 0.010 0.000 1.408 123 D HN -0.256 8.125 8.370 0.019 0.000 0.554 124 G N -1.042 107.761 108.800 0.005 0.000 3.268 124 G HA2 -0.521 3.460 3.960 0.000 0.000 0.287 124 G HA3 -0.521 3.440 3.960 0.001 0.000 0.287 124 G C 0.947 175.848 174.900 0.002 0.000 1.044 124 G CA 2.369 47.470 45.100 0.002 0.000 0.970 124 G HN 0.455 8.748 8.290 0.004 0.000 1.131 125 L N 1.517 122.740 121.223 -0.000 0.000 2.168 125 L HA -0.121 4.219 4.340 -0.001 0.000 0.203 125 L C 2.061 178.929 176.870 -0.004 0.000 1.078 125 L CA 2.819 57.657 54.840 -0.004 0.000 0.780 125 L CB -0.089 41.964 42.059 -0.010 0.000 0.939 125 L HN -0.042 8.187 8.230 -0.001 0.000 0.451 126 L N 0.196 121.419 121.223 -0.000 0.000 2.043 126 L HA -0.441 3.896 4.340 -0.005 0.000 0.212 126 L C 1.368 178.246 176.870 0.014 0.000 1.075 126 L CA 2.882 57.725 54.840 0.005 0.000 0.752 126 L CB -1.200 40.868 42.059 0.015 0.000 0.891 126 L HN -0.362 7.868 8.230 0.001 0.000 0.432 127 A N -0.756 122.074 122.820 0.016 0.000 1.884 127 A HA -0.437 3.898 4.320 0.026 0.000 0.219 127 A C 2.018 179.614 177.584 0.019 0.000 1.197 127 A CA 3.279 55.327 52.037 0.019 0.000 0.637 127 A CB -1.012 17.996 19.000 0.013 0.000 0.827 127 A HN -0.059 8.096 8.150 0.013 0.003 0.450 128 I N -1.953 118.625 120.570 0.014 0.000 2.127 128 I HA -0.464 3.722 4.170 0.027 0.000 0.241 128 I C 1.887 178.025 176.117 0.035 0.000 1.075 128 I CA 2.980 64.294 61.300 0.024 0.000 1.334 128 I CB -1.338 36.673 38.000 0.019 0.000 1.040 128 I HN -0.703 7.423 8.210 0.008 0.089 0.405 129 C N -0.551 118.749 119.300 -0.000 0.000 2.353 129 C HA -0.549 3.855 4.460 -0.093 0.000 0.272 129 C C 1.876 176.875 174.990 0.015 0.000 1.165 129 C CA 5.003 64.002 59.018 -0.032 0.000 1.786 129 C CB -0.312 27.406 27.740 -0.037 0.000 2.071 129 C HN 0.395 8.559 8.230 -0.006 0.063 0.451 130 I N -0.389 120.202 120.570 0.034 0.000 2.162 130 I HA -0.508 3.696 4.170 0.055 0.000 0.238 130 I C 1.163 177.319 176.117 0.065 0.000 1.076 130 I CA 3.163 64.495 61.300 0.053 0.000 1.353 130 I CB -0.265 37.767 38.000 0.053 0.000 1.063 130 I HN -0.350 7.876 8.210 0.027 0.001 0.408 131 Q N -1.006 118.826 119.800 0.053 0.000 2.065 131 Q HA -0.575 3.782 4.340 0.028 0.000 0.213 131 Q C 2.361 178.389 176.000 0.045 0.000 1.012 131 Q CA 3.627 59.453 55.803 0.039 0.000 0.876 131 Q CB -0.389 28.363 28.738 0.023 0.000 0.954 131 Q HN -0.341 7.956 8.270 0.045 0.000 0.413 132 H N 0.255 119.298 119.070 -0.045 0.000 2.251 132 H HA -0.393 4.331 4.556 -0.087 -0.220 0.294 132 H C 2.543 177.792 175.328 -0.132 0.000 1.078 132 H CA 3.166 59.155 56.048 -0.098 0.000 1.246 132 H CB 0.316 30.011 29.762 -0.112 0.000 1.358 132 H HN 0.199 8.568 8.280 0.145 -0.002 0.488 133 E N -1.975 118.369 120.200 0.241 0.000 2.219 133 E HA -0.336 4.277 4.350 0.438 0.000 0.198 133 E C 2.641 179.320 176.600 0.131 0.000 0.998 133 E CA 2.164 58.704 56.400 0.233 0.000 0.818 133 E CB -0.895 28.894 29.700 0.149 0.000 0.741 133 E HN -0.528 7.964 8.360 0.221 0.000 0.477 134 M N -1.733 117.907 119.600 0.066 0.000 2.200 134 M HA -0.298 4.221 4.480 0.065 0.000 0.265 134 M C 1.602 177.912 176.300 0.017 0.000 1.066 134 M CA 4.085 59.413 55.300 0.046 0.000 1.127 134 M CB -0.417 32.203 32.600 0.032 0.000 1.379 134 M HN 0.310 8.509 8.290 0.064 0.129 0.420 135 D N -0.251 120.116 120.400 -0.055 0.000 2.149 135 D HA -0.315 4.312 4.640 -0.022 0.000 0.198 135 D C 2.707 178.969 176.300 -0.063 0.000 0.990 135 D CA 3.327 57.276 54.000 -0.086 0.000 0.839 135 D CB -0.991 39.712 40.800 -0.163 0.000 0.948 135 D HN -0.280 7.947 8.370 -0.081 0.095 0.460 136 H N 0.657 119.744 119.070 0.030 0.000 2.321 136 H HA -0.071 4.663 4.556 0.036 -0.157 0.300 136 H C 3.136 178.496 175.328 0.052 0.000 1.087 136 H CA 2.555 58.629 56.048 0.043 0.000 1.319 136 H CB -0.023 29.775 29.762 0.060 0.000 1.379 136 H HN -0.602 7.469 8.280 -0.207 0.086 0.501 137 L N -2.244 119.086 121.223 0.178 0.000 2.187 137 L HA -0.324 4.100 4.340 0.140 0.000 0.213 137 L C 1.274 178.203 176.870 0.097 0.000 1.100 137 L CA 2.983 57.898 54.840 0.126 0.000 0.765 137 L CB -0.352 41.763 42.059 0.094 0.000 0.904 137 L HN 0.061 8.323 8.230 0.171 0.071 0.437 138 V N -10.954 109.004 119.914 0.073 0.000 3.647 138 V HA 0.037 4.180 4.120 0.038 0.000 0.279 138 V C 0.363 176.481 176.094 0.040 0.000 1.314 138 V CA -0.473 61.853 62.300 0.044 0.000 1.125 138 V CB 0.114 31.953 31.823 0.026 0.000 0.907 138 V HN -0.559 7.547 8.190 0.071 0.127 0.434 139 G N -0.067 108.773 108.800 0.067 0.000 2.229 139 G HA2 -0.204 3.985 3.960 0.080 0.000 0.189 139 G HA3 -0.204 3.785 3.960 0.032 -0.010 0.189 139 G C -1.462 173.469 174.900 0.052 0.000 1.000 139 G CA -0.190 44.944 45.100 0.058 0.000 0.663 139 G HN -0.242 7.945 8.290 0.100 0.163 0.493 140 K N -0.319 120.104 120.400 0.038 0.000 2.207 140 K HA 0.330 4.648 4.320 -0.003 0.000 0.255 140 K C -1.812 174.815 176.600 0.045 0.000 0.941 140 K CA -1.148 55.136 56.287 -0.005 0.000 0.825 140 K CB 2.110 34.559 32.500 -0.085 0.000 1.119 140 K HN -0.201 8.070 8.250 0.034 0.000 0.430 141 L N -0.373 120.904 121.223 0.090 0.000 2.448 141 L HA 0.043 4.714 4.340 0.552 0.000 0.258 141 L C 0.270 177.219 176.870 0.131 0.000 1.104 141 L CA -1.476 53.537 54.840 0.288 0.000 0.800 141 L CB 2.381 44.620 42.059 0.301 0.000 1.241 141 L HN 0.219 8.473 8.230 0.040 0.000 0.472 142 F N -4.245 115.677 119.950 -0.047 0.000 2.913 142 F HA 0.138 4.551 4.527 -0.190 0.000 0.293 142 F C -0.462 175.317 175.800 -0.035 0.000 1.223 142 F CA -2.819 55.155 58.000 -0.044 0.000 1.393 142 F CB -1.756 37.307 39.000 0.106 0.000 1.102 142 F HN 0.271 8.945 8.300 0.625 0.000 0.524 143 M N -0.685 118.913 119.600 -0.004 0.000 2.549 143 M HA 0.045 4.425 4.480 -0.166 0.000 0.273 143 M C -0.347 175.835 176.300 -0.198 0.000 1.213 143 M CA 0.508 55.748 55.300 -0.101 0.000 0.976 143 M CB -0.374 32.227 32.600 0.002 0.000 1.457 143 M HN -0.963 7.214 8.290 0.037 0.136 0.485 144 D N 1.544 121.696 120.400 -0.414 0.000 2.290 144 D HA -0.087 4.402 4.640 -0.252 0.000 0.224 144 D C 0.560 176.670 176.300 -0.316 0.000 0.967 144 D CA 3.182 56.922 54.000 -0.434 0.000 0.893 144 D CB 0.327 40.722 40.800 -0.675 0.000 1.037 144 D HN -0.185 7.718 8.370 -0.601 0.107 0.477 145 Y N -3.917 116.339 120.300 -0.073 0.000 2.519 145 Y HA -0.002 4.511 4.550 -0.061 0.000 0.311 145 Y C 0.122 175.946 175.900 -0.127 0.000 1.207 145 Y CA 0.561 58.610 58.100 -0.085 0.000 1.289 145 Y CB -0.395 38.021 38.460 -0.073 0.000 1.059 145 Y HN -0.034 7.543 8.280 -1.171 0.000 0.507 146 L N -4.266 116.927 121.223 -0.050 0.000 2.586 146 L HA 0.207 4.501 4.340 -0.076 0.000 0.204 146 L C 0.287 177.115 176.870 -0.069 0.000 1.053 146 L CA 0.197 54.980 54.840 -0.095 0.000 0.856 146 L CB 1.245 43.191 42.059 -0.188 0.000 1.192 146 L HN -0.534 7.494 8.230 -0.114 0.134 0.484 147 S N 0.000 115.653 115.700 -0.079 0.000 2.498 147 S HA 0.000 4.443 4.470 -0.045 0.000 0.327 147 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 147 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 147 S HN 0.000 8.137 8.310 -0.105 0.110 0.517