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 2kua_1_A DATA FIRST_RESID -5 DATA SEQUENCE GPLGXSMADS QDPLHERTRR LLSDYIFFCA REPDTPEPPP TSVEAALLRS DATA SEQUENCE VTRQIQQEHQ EFFSSFCESR GNRLELVKQM ADKLLSKDQD FSWSQLVMLL DATA SEQUENCE AFAGTLMNQG PYMAVKQKRD LGNRVIVTRD CCLIVNFLYN LLMGRRHRAR DATA SEQUENCE LEALGGWDGF CRFFKNPLPL G 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 -5 G C 0.000 174.850 174.900 -0.084 0.000 0.946 -5 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 -4 P HA 0.011 4.302 4.420 -0.215 0.000 0.223 -4 P C -1.336 175.903 177.300 -0.101 0.000 1.151 -4 P CA 0.639 63.646 63.100 -0.155 0.000 0.787 -4 P CB 0.740 32.342 31.700 -0.164 0.000 0.788 -3 L N -2.531 118.661 121.223 -0.051 0.000 2.341 -3 L HA 0.029 4.380 4.340 0.017 0.000 0.267 -3 L C 0.408 177.258 176.870 -0.034 0.000 1.022 -3 L CA -0.193 54.637 54.840 -0.015 0.000 0.844 -3 L CB 0.942 43.002 42.059 0.001 0.000 1.436 -3 L HN -0.685 7.469 8.230 -0.055 0.043 0.483 1 M N 1.239 120.820 119.600 -0.031 0.000 2.514 1 M HA 0.200 4.665 4.480 -0.025 0.000 0.258 1 M C -0.530 175.757 176.300 -0.023 0.000 1.119 1 M CA 0.405 55.691 55.300 -0.023 0.000 1.111 1 M CB 0.180 32.771 32.600 -0.014 0.000 1.390 1 M HN 0.161 8.436 8.290 -0.026 0.000 0.475 2 A N 0.690 123.493 122.820 -0.028 0.000 2.312 2 A HA 0.192 4.502 4.320 -0.015 0.000 0.328 2 A C -0.923 176.636 177.584 -0.041 0.000 1.158 2 A CA -0.349 51.674 52.037 -0.023 0.000 0.821 2 A CB 1.659 20.654 19.000 -0.009 0.000 1.170 2 A HN -0.499 7.593 8.150 -0.032 0.038 0.490 3 D N 1.076 121.459 120.400 -0.028 0.000 2.394 3 D HA -0.091 4.519 4.640 -0.049 0.000 0.237 3 D C 1.183 177.467 176.300 -0.026 0.000 1.028 3 D CA 1.302 55.282 54.000 -0.033 0.000 0.937 3 D CB 0.354 41.144 40.800 -0.018 0.000 1.072 3 D HN 0.184 8.544 8.370 -0.017 0.000 0.457 4 S N -3.194 112.503 115.700 -0.006 0.000 2.497 4 S HA 0.029 4.506 4.470 0.012 0.000 0.218 4 S C 0.606 175.218 174.600 0.020 0.000 1.023 4 S CA 0.825 59.031 58.200 0.010 0.000 0.913 4 S CB -0.135 63.072 63.200 0.013 0.000 0.800 4 S HN -0.183 8.125 8.310 -0.004 0.000 0.505 5 Q N 1.679 121.489 119.800 0.016 0.000 2.414 5 Q HA 0.104 4.464 4.340 0.033 0.000 0.286 5 Q C -1.190 174.830 176.000 0.034 0.000 0.941 5 Q CA -1.311 54.508 55.803 0.026 0.000 0.951 5 Q CB -2.009 26.742 28.738 0.021 0.000 1.188 5 Q HN -0.001 8.273 8.270 0.007 0.000 0.418 6 D N -0.195 120.230 120.400 0.042 0.000 2.472 6 D HA -0.159 4.496 4.640 0.026 0.000 0.237 6 D C 0.043 176.404 176.300 0.102 0.000 1.141 6 D CA -0.739 53.298 54.000 0.062 0.000 0.875 6 D CB -0.014 40.845 40.800 0.098 0.000 1.192 6 D HN -0.749 7.540 8.370 0.040 0.105 0.450 7 P HA -0.111 4.371 4.420 0.104 0.000 0.196 7 P C 0.330 177.734 177.300 0.173 0.000 1.105 7 P CA 0.730 63.905 63.100 0.124 0.000 0.866 7 P CB 0.650 32.415 31.700 0.108 0.000 0.706 8 L N -4.114 117.240 121.223 0.218 0.000 2.616 8 L HA 0.011 4.509 4.340 0.264 0.000 0.229 8 L C 1.137 178.196 176.870 0.315 0.000 1.110 8 L CA 0.094 55.107 54.840 0.288 0.000 0.884 8 L CB -0.519 41.761 42.059 0.368 0.000 1.115 8 L HN 0.106 8.454 8.230 0.196 0.000 0.481 9 H N 0.886 120.072 119.070 0.194 0.000 2.306 9 H HA -0.520 4.208 4.556 0.287 0.000 0.289 9 H C 0.847 176.331 175.328 0.259 0.000 1.081 9 H CA 3.891 60.084 56.048 0.242 0.000 1.163 9 H CB -0.031 29.828 29.762 0.162 0.000 1.357 9 H HN 0.055 8.482 8.280 0.337 0.055 0.524 10 E N -2.870 117.419 120.200 0.148 0.000 2.478 10 E HA -0.200 4.035 4.350 -0.192 0.000 0.198 10 E C 2.443 179.027 176.600 -0.026 0.000 1.046 10 E CA 1.394 57.780 56.400 -0.023 0.000 0.870 10 E CB -0.186 29.534 29.700 0.033 0.000 0.818 10 E HN -0.386 8.342 8.360 0.280 -0.200 0.527 11 R N -0.083 120.460 120.500 0.072 0.000 2.073 11 R HA -0.202 4.124 4.340 -0.023 0.000 0.229 11 R C 2.182 178.464 176.300 -0.030 0.000 1.120 11 R CA 2.858 58.980 56.100 0.037 0.000 0.967 11 R CB -0.351 30.034 30.300 0.142 0.000 0.862 11 R HN -0.344 7.878 8.270 0.153 0.140 0.436 12 T N 2.060 116.706 114.554 0.153 0.000 2.851 12 T HA -0.161 4.161 4.350 -0.046 0.000 0.262 12 T C 1.750 176.472 174.700 0.038 0.000 1.043 12 T CA 3.975 66.194 62.100 0.199 0.000 1.140 12 T CB -0.222 68.999 68.868 0.587 0.000 0.872 12 T HN 0.331 8.732 8.240 0.270 0.000 0.446 13 R N 1.573 121.964 120.500 -0.181 0.000 2.080 13 R HA -0.384 3.521 4.340 -0.725 0.000 0.236 13 R C 1.779 177.843 176.300 -0.394 0.000 1.137 13 R CA 3.716 59.397 56.100 -0.698 0.000 0.943 13 R CB -0.211 29.321 30.300 -1.280 0.000 0.846 13 R HN -0.466 7.769 8.270 -0.058 0.000 0.431 14 R N -1.611 118.707 120.500 -0.304 0.000 2.081 14 R HA -0.294 3.876 4.340 -0.284 0.000 0.235 14 R C 2.202 178.339 176.300 -0.271 0.000 1.131 14 R CA 2.829 58.772 56.100 -0.262 0.000 0.960 14 R CB -1.296 28.889 30.300 -0.191 0.000 0.856 14 R HN -0.499 7.608 8.270 -0.272 0.000 0.436 15 L N 0.117 121.181 121.223 -0.265 0.000 2.017 15 L HA -0.223 3.939 4.340 -0.297 0.000 0.208 15 L C 1.684 178.395 176.870 -0.264 0.000 1.073 15 L CA 2.673 57.330 54.840 -0.305 0.000 0.745 15 L CB -0.774 41.023 42.059 -0.436 0.000 0.894 15 L HN -0.742 7.341 8.230 -0.245 0.000 0.432 16 L N -1.293 119.807 121.223 -0.205 0.000 1.994 16 L HA -0.463 3.815 4.340 -0.104 0.000 0.208 16 L C 2.198 178.989 176.870 -0.133 0.000 1.071 16 L CA 3.982 58.752 54.840 -0.118 0.000 0.745 16 L CB -0.475 41.566 42.059 -0.030 0.000 0.892 16 L HN 0.485 8.489 8.230 -0.193 0.110 0.431 17 S N -0.739 114.823 115.700 -0.231 0.000 2.399 17 S HA -0.372 3.947 4.470 -0.252 0.000 0.231 17 S C 1.894 176.208 174.600 -0.478 0.000 1.022 17 S CA 3.557 61.555 58.200 -0.337 0.000 0.983 17 S CB -0.175 62.781 63.200 -0.408 0.000 0.803 17 S HN -0.046 8.115 8.310 -0.249 0.000 0.480 18 D N 0.805 120.937 120.400 -0.447 0.000 2.144 18 D HA -0.302 3.973 4.640 -0.609 0.000 0.199 18 D C 1.526 177.405 176.300 -0.702 0.000 0.984 18 D CA 2.896 56.539 54.000 -0.595 0.000 0.834 18 D CB 0.072 40.536 40.800 -0.559 0.000 0.955 18 D HN -0.114 7.924 8.370 -0.370 0.110 0.465 19 Y N -0.267 119.731 120.300 -0.504 0.000 2.200 19 Y HA -0.371 3.938 4.550 -0.402 0.000 0.290 19 Y C 1.309 177.161 175.900 -0.080 0.000 1.137 19 Y CA 3.464 61.383 58.100 -0.302 0.000 1.163 19 Y CB 0.227 38.591 38.460 -0.160 0.000 0.988 19 Y HN -0.831 7.221 8.280 -0.183 0.118 0.518 20 I N -1.175 119.393 120.570 -0.003 0.000 2.151 20 I HA -0.554 3.652 4.170 0.060 0.000 0.243 20 I C 2.025 178.258 176.117 0.193 0.000 1.080 20 I CA 2.211 63.552 61.300 0.068 0.000 1.339 20 I CB -1.824 36.231 38.000 0.092 0.000 1.039 20 I HN -0.610 7.597 8.210 -0.005 0.000 0.409 21 F N -0.640 119.289 119.950 -0.035 0.000 2.134 21 F HA -0.344 4.205 4.527 0.038 0.000 0.299 21 F C 2.557 178.465 175.800 0.181 0.000 1.097 21 F CA 1.583 59.621 58.000 0.065 0.000 1.264 21 F CB -1.114 37.946 39.000 0.101 0.000 1.001 21 F HN -0.673 7.692 8.300 0.109 0.000 0.479 22 F N -2.063 117.914 119.950 0.044 0.000 2.171 22 F HA -0.289 4.223 4.527 -0.027 0.000 0.300 22 F C 2.444 178.143 175.800 -0.169 0.000 1.090 22 F CA 1.582 59.533 58.000 -0.081 0.000 1.293 22 F CB -1.300 37.619 39.000 -0.134 0.000 1.013 22 F HN -0.576 7.837 8.300 0.312 0.075 0.486 23 C N 0.473 119.729 119.300 -0.074 0.000 2.466 23 C HA -0.350 4.017 4.460 -0.154 0.000 0.278 23 C C 1.213 176.180 174.990 -0.037 0.000 1.288 23 C CA 2.035 60.967 59.018 -0.143 0.000 1.722 23 C CB -0.914 26.686 27.740 -0.235 0.000 2.017 23 C HN 0.153 8.204 8.230 -0.121 0.106 0.488 24 A N -1.112 121.712 122.820 0.006 0.000 2.209 24 A HA -0.164 4.150 4.320 -0.010 0.000 0.212 24 A C -1.916 175.653 177.584 -0.025 0.000 1.158 24 A CA 0.646 52.681 52.037 -0.003 0.000 0.742 24 A CB 0.096 19.099 19.000 0.005 0.000 0.790 24 A HN -0.245 7.931 8.150 0.043 0.000 0.472 25 R N -1.359 119.132 120.500 -0.015 0.000 2.695 25 R HA -0.341 3.969 4.340 -0.049 0.000 0.304 25 R C -0.304 175.964 176.300 -0.054 0.000 0.836 25 R CA 0.144 56.219 56.100 -0.043 0.000 1.135 25 R CB -1.042 29.221 30.300 -0.062 0.000 0.882 25 R HN -1.027 7.054 8.270 0.013 0.197 0.413 26 E N 4.157 124.319 120.200 -0.064 0.000 2.696 26 E HA -0.175 4.139 4.350 -0.060 0.000 0.270 26 E C 0.220 176.786 176.600 -0.056 0.000 0.958 26 E CA -0.290 56.072 56.400 -0.063 0.000 0.964 26 E CB -0.430 29.228 29.700 -0.070 0.000 0.948 26 E HN 0.230 8.547 8.360 -0.071 0.000 0.472 27 P HA -0.006 4.389 4.420 -0.042 0.000 0.239 27 P C -1.265 176.007 177.300 -0.047 0.000 1.184 27 P CA 1.435 64.508 63.100 -0.045 0.000 0.760 27 P CB 0.044 31.719 31.700 -0.042 0.000 0.884 28 D N -2.813 117.555 120.400 -0.053 0.000 2.469 28 D HA 0.289 4.901 4.640 -0.046 0.000 0.215 28 D C -1.103 175.165 176.300 -0.053 0.000 1.154 28 D CA 0.349 54.318 54.000 -0.051 0.000 0.832 28 D CB 0.985 41.752 40.800 -0.055 0.000 1.008 28 D HN 0.115 8.363 8.370 -0.058 0.087 0.506 29 T N 0.570 115.089 114.554 -0.058 0.000 3.172 29 T HA 0.308 4.623 4.350 -0.058 0.000 0.320 29 T C -2.788 171.868 174.700 -0.073 0.000 1.085 29 T CA -3.350 58.712 62.100 -0.062 0.000 1.052 29 T CB 1.316 70.145 68.868 -0.064 0.000 1.107 29 T HN -0.573 7.456 8.240 -0.058 0.176 0.458 30 P HA 0.163 4.527 4.420 -0.093 0.000 0.272 30 P C -0.955 176.258 177.300 -0.144 0.000 1.223 30 P CA -0.352 62.689 63.100 -0.100 0.000 0.784 30 P CB 0.503 32.150 31.700 -0.089 0.000 0.923 31 E N 2.645 122.723 120.200 -0.203 0.000 2.349 31 E HA 0.067 4.251 4.350 -0.277 0.000 0.265 31 E C -1.338 174.976 176.600 -0.477 0.000 1.064 31 E CA -2.761 53.425 56.400 -0.358 0.000 0.886 31 E CB -1.063 28.363 29.700 -0.456 0.000 1.036 31 E HN 0.109 8.363 8.360 -0.177 0.000 0.413 32 P HA 0.169 4.435 4.420 -0.256 0.000 0.274 32 P C -1.912 175.055 177.300 -0.555 0.000 1.260 32 P CA -1.244 61.595 63.100 -0.436 0.000 0.793 32 P CB -0.983 30.579 31.700 -0.230 0.000 1.048 33 P HA 0.092 4.481 4.420 -0.051 0.000 0.274 33 P C -1.575 175.850 177.300 0.208 0.000 1.260 33 P CA -1.363 61.720 63.100 -0.029 0.000 0.793 33 P CB -0.967 30.738 31.700 0.007 0.000 1.048 34 P HA 0.123 4.818 4.420 0.458 0.000 0.273 34 P C -0.248 177.150 177.300 0.162 0.000 1.250 34 P CA -0.712 62.560 63.100 0.288 0.000 0.793 34 P CB 0.625 32.427 31.700 0.170 0.000 1.011 35 T N -1.352 113.250 114.554 0.079 0.000 3.038 35 T HA 0.093 4.477 4.350 0.056 0.000 0.244 35 T C -0.361 174.341 174.700 0.004 0.000 1.016 35 T CA 0.681 62.800 62.100 0.031 0.000 1.098 35 T CB 0.906 69.765 68.868 -0.016 0.000 0.954 35 T HN 0.438 8.702 8.240 0.040 0.000 0.469 36 S N -0.436 115.252 115.700 -0.020 0.000 2.740 36 S HA 0.280 4.748 4.470 -0.003 0.000 0.300 36 S C -0.122 174.472 174.600 -0.009 0.000 1.147 36 S CA -1.376 56.809 58.200 -0.024 0.000 0.871 36 S CB 2.485 65.645 63.200 -0.066 0.000 1.173 36 S HN -0.745 7.546 8.310 -0.032 0.000 0.510 37 V N 3.740 123.658 119.914 0.008 0.000 2.282 37 V HA -0.415 3.716 4.120 0.019 0.000 0.249 37 V C 1.647 177.764 176.094 0.039 0.000 1.057 37 V CA 3.295 65.610 62.300 0.025 0.000 1.032 37 V CB -1.269 30.581 31.823 0.045 0.000 0.645 37 V HN 0.522 8.720 8.190 0.013 0.000 0.447 38 E N 0.006 120.221 120.200 0.027 0.000 2.153 38 E HA -0.304 4.222 4.350 0.293 0.000 0.194 38 E C 1.851 178.443 176.600 -0.013 0.000 0.988 38 E CA 2.971 59.398 56.400 0.044 0.000 0.811 38 E CB -1.897 27.622 29.700 -0.302 0.000 0.746 38 E HN 0.542 8.897 8.360 -0.010 0.000 0.466 39 A N -1.061 121.719 122.820 -0.067 0.000 1.968 39 A HA -0.210 4.072 4.320 -0.063 0.000 0.217 39 A C 1.898 179.525 177.584 0.073 0.000 1.169 39 A CA 2.488 54.507 52.037 -0.030 0.000 0.638 39 A CB -0.947 18.019 19.000 -0.057 0.000 0.812 39 A HN -0.763 7.214 8.150 -0.087 0.122 0.446 40 A N -0.490 122.370 122.820 0.066 0.000 1.854 40 A HA -0.182 4.201 4.320 0.106 0.000 0.214 40 A C 1.910 179.536 177.584 0.069 0.000 1.192 40 A CA 2.700 54.782 52.037 0.075 0.000 0.611 40 A CB -0.591 18.436 19.000 0.045 0.000 0.832 40 A HN -0.253 7.823 8.150 0.039 0.098 0.442 41 L N -1.296 119.955 121.223 0.048 0.000 1.994 41 L HA -0.370 3.949 4.340 -0.036 0.000 0.208 41 L C 2.031 178.974 176.870 0.121 0.000 1.071 41 L CA 3.262 58.104 54.840 0.003 0.000 0.745 41 L CB 0.015 41.952 42.059 -0.204 0.000 0.892 41 L HN 0.090 8.347 8.230 0.045 0.000 0.431 42 L N -2.749 118.618 121.223 0.241 0.000 2.043 42 L HA -0.493 3.950 4.340 0.172 0.000 0.212 42 L C 2.221 179.155 176.870 0.107 0.000 1.075 42 L CA 3.304 58.226 54.840 0.136 0.000 0.752 42 L CB -0.633 41.411 42.059 -0.025 0.000 0.891 42 L HN -0.159 8.235 8.230 0.274 0.000 0.432 43 R N -2.086 118.514 120.500 0.167 0.000 2.193 43 R HA -0.264 4.290 4.340 0.357 0.000 0.229 43 R C 1.000 177.399 176.300 0.164 0.000 1.110 43 R CA 2.761 59.004 56.100 0.239 0.000 0.988 43 R CB -0.873 29.581 30.300 0.256 0.000 0.871 43 R HN -0.499 7.858 8.270 0.153 0.005 0.458 44 S N -2.674 113.092 115.700 0.111 0.000 2.421 44 S HA -0.037 4.481 4.470 0.081 0.000 0.224 44 S C 1.667 176.314 174.600 0.079 0.000 1.035 44 S CA 2.621 60.868 58.200 0.079 0.000 0.953 44 S CB 1.141 64.368 63.200 0.045 0.000 0.810 44 S HN -0.282 7.917 8.310 0.104 0.174 0.497 45 V N -1.393 118.563 119.914 0.069 0.000 2.436 45 V HA 0.100 4.281 4.120 0.100 0.000 0.240 45 V C 1.427 177.553 176.094 0.054 0.000 1.040 45 V CA 3.476 65.808 62.300 0.055 0.000 1.052 45 V CB 0.550 32.321 31.823 -0.086 0.000 0.707 45 V HN 0.190 8.241 8.190 0.070 0.181 0.469 46 T N 1.767 116.338 114.554 0.029 0.000 2.803 46 T HA -0.339 4.025 4.350 0.024 0.000 0.269 46 T C 1.544 176.339 174.700 0.159 0.000 1.052 46 T CA 5.215 67.339 62.100 0.039 0.000 1.136 46 T CB 0.019 68.824 68.868 -0.104 0.000 0.864 46 T HN 0.385 8.520 8.240 0.021 0.118 0.467 47 R N -1.503 119.106 120.500 0.182 0.000 2.127 47 R HA -0.268 4.218 4.340 0.243 0.000 0.238 47 R C 1.912 178.295 176.300 0.138 0.000 1.134 47 R CA 2.332 58.544 56.100 0.187 0.000 0.975 47 R CB -1.686 28.705 30.300 0.151 0.000 0.865 47 R HN -0.504 7.840 8.270 0.161 0.022 0.447 48 Q N 0.096 119.963 119.800 0.112 0.000 2.245 48 Q HA -0.118 4.258 4.340 0.060 0.000 0.201 48 Q C 2.257 178.300 176.000 0.073 0.000 0.955 48 Q CA 2.381 58.232 55.803 0.079 0.000 0.870 48 Q CB -0.653 28.129 28.738 0.075 0.000 0.945 48 Q HN -0.259 7.949 8.270 0.113 0.130 0.461 49 I N -0.349 120.306 120.570 0.140 0.000 2.361 49 I HA -0.247 4.297 4.170 0.179 -0.267 0.251 49 I C 2.450 178.738 176.117 0.285 0.000 1.133 49 I CA 1.471 62.911 61.300 0.234 0.000 1.413 49 I CB -1.629 36.552 38.000 0.302 0.000 1.073 49 I HN -0.561 7.631 8.210 0.146 0.106 0.424 50 Q N -0.511 119.442 119.800 0.255 0.000 2.013 50 Q HA -0.315 4.323 4.340 0.424 -0.044 0.195 50 Q C 2.548 178.615 176.000 0.112 0.000 0.974 50 Q CA 3.114 59.082 55.803 0.274 0.000 0.826 50 Q CB 0.274 29.180 28.738 0.281 0.000 0.895 50 Q HN -0.498 7.885 8.270 0.223 0.021 0.448 51 Q N -1.210 118.636 119.800 0.076 0.000 2.389 51 Q HA -0.288 4.072 4.340 0.033 0.000 0.213 51 Q C 1.415 177.394 176.000 -0.034 0.000 0.989 51 Q CA 2.684 58.502 55.803 0.025 0.000 0.891 51 Q CB -0.350 28.404 28.738 0.028 0.000 0.923 51 Q HN -0.424 7.908 8.270 0.103 0.000 0.455 52 E N -2.714 117.421 120.200 -0.109 0.000 2.162 52 E HA -0.068 4.188 4.350 -0.156 0.000 0.193 52 E C 0.897 177.293 176.600 -0.341 0.000 0.953 52 E CA 0.933 57.178 56.400 -0.260 0.000 0.849 52 E CB 0.790 30.237 29.700 -0.421 0.000 0.810 52 E HN -0.500 7.745 8.360 -0.077 0.069 0.470 53 H N -1.468 117.553 119.070 -0.082 0.000 2.460 53 H HA 0.343 4.695 4.556 -0.339 0.000 0.297 53 H C 1.978 176.811 175.328 -0.826 0.000 1.023 53 H CA 1.550 57.360 56.048 -0.396 0.000 1.321 53 H CB 1.450 31.099 29.762 -0.189 0.000 1.455 53 H HN -0.370 7.614 8.280 -0.191 0.181 0.539 54 Q N 1.474 121.088 119.800 -0.310 0.000 2.366 54 Q HA -0.424 3.938 4.340 0.037 0.000 0.214 54 Q C 1.716 177.675 176.000 -0.068 0.000 0.994 54 Q CA 3.346 59.099 55.803 -0.083 0.000 0.909 54 Q CB -1.416 27.422 28.738 0.167 0.000 0.918 54 Q HN 0.638 8.801 8.270 0.024 0.122 0.436 55 E N 0.084 120.261 120.200 -0.038 0.000 2.187 55 E HA -0.325 4.042 4.350 0.029 0.000 0.199 55 E C 1.845 178.520 176.600 0.126 0.000 1.004 55 E CA 2.371 58.822 56.400 0.084 0.000 0.813 55 E CB -0.636 29.176 29.700 0.187 0.000 0.736 55 E HN -0.304 7.941 8.360 -0.079 0.067 0.468 56 F N -3.808 116.055 119.950 -0.145 0.000 2.500 56 F HA 0.087 4.600 4.527 -0.024 0.000 0.285 56 F C 1.053 177.070 175.800 0.362 0.000 1.088 56 F CA 1.171 59.204 58.000 0.055 0.000 1.432 56 F CB 1.090 40.208 39.000 0.196 0.000 1.131 56 F HN 0.183 8.411 8.300 0.105 0.135 0.582 57 F N -0.727 119.574 119.950 0.586 0.000 2.065 57 F HA -0.457 4.532 4.527 0.769 0.000 0.298 57 F C 2.178 178.142 175.800 0.273 0.000 1.112 57 F CA 1.136 59.430 58.000 0.490 0.000 1.212 57 F CB -1.307 37.822 39.000 0.214 0.000 0.975 57 F HN -0.797 7.360 8.300 -0.136 0.061 0.476 58 S N -1.486 114.395 115.700 0.302 0.000 2.372 58 S HA -0.469 4.071 4.470 0.116 0.000 0.227 58 S C 2.257 176.893 174.600 0.061 0.000 1.044 58 S CA 3.304 61.582 58.200 0.130 0.000 1.050 58 S CB -0.143 63.095 63.200 0.064 0.000 0.901 58 S HN 0.116 8.489 8.310 0.285 0.108 0.447 59 S N 0.830 116.508 115.700 -0.037 0.000 2.374 59 S HA -0.230 4.137 4.470 -0.172 0.000 0.227 59 S C 1.787 176.255 174.600 -0.219 0.000 1.037 59 S CA 2.970 61.033 58.200 -0.229 0.000 1.024 59 S CB -0.520 62.389 63.200 -0.485 0.000 0.861 59 S HN 0.237 8.536 8.310 -0.012 0.004 0.456 60 F N -0.362 119.647 119.950 0.097 0.000 2.234 60 F HA -0.075 4.499 4.527 0.077 0.000 0.296 60 F C 2.283 178.117 175.800 0.056 0.000 1.089 60 F CA 2.483 60.541 58.000 0.097 0.000 1.343 60 F CB 0.061 39.161 39.000 0.166 0.000 1.040 60 F HN -0.531 7.734 8.300 0.126 0.111 0.498 61 C N 0.503 119.934 119.300 0.217 0.000 2.398 61 C HA -0.454 4.061 4.460 0.092 0.000 0.282 61 C C 0.046 175.077 174.990 0.068 0.000 1.275 61 C CA 3.100 62.179 59.018 0.102 0.000 1.797 61 C CB -0.366 27.407 27.740 0.054 0.000 1.991 61 C HN 0.024 8.328 8.230 0.255 0.079 0.505 62 E N -4.183 116.048 120.200 0.051 0.000 2.869 62 E HA 0.103 4.470 4.350 0.029 0.000 0.207 62 E C -1.101 175.509 176.600 0.017 0.000 0.986 62 E CA -0.347 56.067 56.400 0.024 0.000 1.131 62 E CB -0.461 29.239 29.700 0.001 0.000 1.098 62 E HN -0.716 7.641 8.360 0.050 0.034 0.459 63 S N 0.944 116.673 115.700 0.048 0.000 2.942 63 S HA 0.054 4.529 4.470 0.008 0.000 0.220 63 S C 0.954 175.595 174.600 0.068 0.000 0.945 63 S CA 1.844 60.069 58.200 0.043 0.000 0.851 63 S CB 1.359 64.586 63.200 0.046 0.000 0.820 63 S HN 0.351 8.546 8.310 0.088 0.167 0.624 64 R N -0.370 120.196 120.500 0.110 0.000 2.290 64 R HA 0.192 4.573 4.340 0.069 0.000 0.197 64 R C 1.332 177.673 176.300 0.067 0.000 0.913 64 R CA -0.997 55.157 56.100 0.089 0.000 1.040 64 R CB 0.368 30.735 30.300 0.110 0.000 0.992 64 R HN -0.467 7.899 8.270 0.159 0.000 0.500 65 G N -0.256 108.586 108.800 0.071 0.000 2.184 65 G HA2 -0.397 3.592 3.960 0.049 0.000 0.264 65 G HA3 -0.397 3.587 3.960 0.040 0.000 0.264 65 G C -0.320 174.607 174.900 0.045 0.000 0.975 65 G CA 0.821 45.952 45.100 0.051 0.000 0.642 65 G HN -0.208 8.094 8.290 0.089 0.041 0.536 66 N N -0.675 118.056 118.700 0.053 0.000 2.441 66 N HA -0.015 4.737 4.740 0.020 0.000 0.225 66 N C 0.849 176.375 175.510 0.026 0.000 1.208 66 N CA -0.852 52.217 53.050 0.031 0.000 0.847 66 N CB -1.371 37.131 38.487 0.025 0.000 1.121 66 N HN 0.166 8.508 8.380 0.073 0.082 0.479 67 R N 0.093 120.613 120.500 0.034 0.000 2.228 67 R HA -0.427 3.927 4.340 0.024 0.000 0.264 67 R C 0.370 176.674 176.300 0.006 0.000 1.179 67 R CA 3.127 59.237 56.100 0.018 0.000 0.998 67 R CB -1.460 28.845 30.300 0.008 0.000 0.885 67 R HN 0.297 8.459 8.270 0.040 0.132 0.466 68 L N -1.528 119.690 121.223 -0.009 0.000 2.049 68 L HA -0.146 4.173 4.340 -0.036 0.000 0.203 68 L C 1.334 178.131 176.870 -0.122 0.000 1.074 68 L CA 3.175 57.986 54.840 -0.049 0.000 0.749 68 L CB -0.373 41.663 42.059 -0.037 0.000 0.907 68 L HN -0.204 7.991 8.230 -0.001 0.035 0.439 69 E N -1.533 118.609 120.200 -0.096 0.000 2.171 69 E HA -0.352 3.883 4.350 -0.192 0.000 0.197 69 E C 2.885 179.402 176.600 -0.139 0.000 0.997 69 E CA 3.145 59.468 56.400 -0.130 0.000 0.810 69 E CB -0.952 28.709 29.700 -0.065 0.000 0.738 69 E HN -0.565 7.699 8.360 -0.053 0.064 0.467 70 L N -1.714 119.478 121.223 -0.052 0.000 2.131 70 L HA -0.112 4.173 4.340 -0.091 0.000 0.206 70 L C 2.241 179.137 176.870 0.043 0.000 1.087 70 L CA 2.532 57.375 54.840 0.006 0.000 0.767 70 L CB -1.250 40.903 42.059 0.158 0.000 0.917 70 L HN 0.085 8.279 8.230 -0.016 0.026 0.441 71 V N 0.426 120.410 119.914 0.117 0.000 2.295 71 V HA -0.534 3.842 4.120 0.426 0.000 0.246 71 V C 1.156 177.145 176.094 -0.175 0.000 1.049 71 V CA 4.770 67.144 62.300 0.123 0.000 1.024 71 V CB -0.004 31.869 31.823 0.084 0.000 0.648 71 V HN -0.677 7.451 8.190 0.060 0.098 0.447 72 K N -1.872 118.206 120.400 -0.537 0.000 2.062 72 K HA -0.357 3.487 4.320 -0.794 0.000 0.205 72 K C 2.435 178.837 176.600 -0.330 0.000 1.051 72 K CA 3.135 58.797 56.287 -1.042 0.000 0.941 72 K CB -0.720 30.297 32.500 -2.471 0.000 0.719 72 K HN -0.213 7.727 8.250 -0.517 0.000 0.440 73 Q N -0.594 119.031 119.800 -0.291 0.000 2.077 73 Q HA -0.306 3.962 4.340 -0.120 0.000 0.206 73 Q C 2.677 178.560 176.000 -0.195 0.000 0.989 73 Q CA 2.620 58.313 55.803 -0.183 0.000 0.853 73 Q CB -0.660 27.970 28.738 -0.179 0.000 0.907 73 Q HN -0.583 7.489 8.270 -0.329 0.000 0.418 74 M N -1.505 117.900 119.600 -0.325 0.000 2.065 74 M HA -0.385 3.864 4.480 -0.386 0.000 0.259 74 M C 1.966 178.124 176.300 -0.237 0.000 1.069 74 M CA 3.040 58.083 55.300 -0.428 0.000 1.110 74 M CB -0.650 31.396 32.600 -0.923 0.000 1.328 74 M HN 0.085 8.157 8.290 -0.363 0.000 0.405 75 A N -3.907 118.829 122.820 -0.140 0.000 2.084 75 A HA -0.347 3.956 4.320 -0.029 0.000 0.221 75 A C 0.391 177.994 177.584 0.031 0.000 1.161 75 A CA 2.770 54.806 52.037 -0.001 0.000 0.653 75 A CB -0.950 18.134 19.000 0.139 0.000 0.802 75 A HN -0.483 7.568 8.150 -0.165 0.000 0.457 76 D N -4.955 115.457 120.400 0.020 0.000 2.213 76 D HA -0.117 4.630 4.640 0.053 -0.075 0.205 76 D C 0.610 176.901 176.300 -0.015 0.000 0.961 76 D CA 1.987 56.003 54.000 0.028 0.000 0.853 76 D CB 1.029 41.852 40.800 0.038 0.000 0.967 76 D HN -0.514 7.663 8.370 -0.018 0.182 0.496 77 K N -2.040 118.326 120.400 -0.057 0.000 2.067 77 K HA -0.165 4.128 4.320 -0.045 0.000 0.203 77 K C 1.862 178.434 176.600 -0.047 0.000 1.048 77 K CA 2.022 58.271 56.287 -0.063 0.000 0.954 77 K CB 0.422 32.861 32.500 -0.102 0.000 0.737 77 K HN -0.208 7.862 8.250 -0.088 0.127 0.444 78 L N -4.372 116.817 121.223 -0.057 0.000 2.071 78 L HA 0.006 4.335 4.340 -0.019 0.000 0.201 78 L C 0.179 177.066 176.870 0.027 0.000 1.076 78 L CA 1.633 56.459 54.840 -0.024 0.000 0.755 78 L CB 0.199 42.231 42.059 -0.046 0.000 0.915 78 L HN -0.381 7.795 8.230 -0.089 0.000 0.445 79 L N -3.062 118.187 121.223 0.043 0.000 2.421 79 L HA 0.097 4.522 4.340 0.142 0.000 0.263 79 L C -0.630 176.278 176.870 0.064 0.000 1.122 79 L CA -0.050 54.847 54.840 0.096 0.000 0.804 79 L CB 1.031 43.163 42.059 0.122 0.000 1.150 79 L HN -0.414 7.824 8.230 0.014 0.000 0.457 80 S N -2.291 113.441 115.700 0.053 0.000 2.703 80 S HA 0.071 4.581 4.470 0.067 0.000 0.273 80 S C -1.502 173.042 174.600 -0.094 0.000 1.178 80 S CA -0.936 57.275 58.200 0.019 0.000 0.838 80 S CB 1.976 65.157 63.200 -0.031 0.000 1.178 80 S HN 0.100 8.431 8.310 0.037 0.000 0.494 81 K N -0.804 119.508 120.400 -0.147 0.000 2.240 81 K HA -0.001 3.759 4.320 -0.933 0.000 0.202 81 K C -0.023 176.372 176.600 -0.343 0.000 1.053 81 K CA 1.818 57.884 56.287 -0.369 0.000 0.973 81 K CB 0.439 32.873 32.500 -0.111 0.000 0.924 81 K HN 0.217 8.424 8.250 -0.072 0.000 0.477 82 D N -1.709 118.574 120.400 -0.195 0.000 2.342 82 D HA 0.038 4.571 4.640 -0.180 0.000 0.221 82 D C -1.158 175.060 176.300 -0.137 0.000 1.101 82 D CA 0.023 53.929 54.000 -0.157 0.000 0.837 82 D CB 0.263 41.002 40.800 -0.102 0.000 0.938 82 D HN 0.199 8.484 8.370 -0.141 0.000 0.508 83 Q N -1.393 118.314 119.800 -0.154 0.000 2.316 83 Q HA 0.140 4.437 4.340 -0.073 0.000 0.264 83 Q C -0.420 175.522 176.000 -0.098 0.000 0.987 83 Q CA -1.589 54.157 55.803 -0.096 0.000 0.852 83 Q CB 1.352 30.058 28.738 -0.052 0.000 1.287 83 Q HN -0.402 7.658 8.270 -0.203 0.088 0.448 84 D N 3.220 123.599 120.400 -0.035 0.000 2.597 84 D HA -0.059 4.581 4.640 0.000 0.000 0.228 84 D C -0.203 176.213 176.300 0.194 0.000 1.120 84 D CA -0.542 53.481 54.000 0.038 0.000 1.083 84 D CB -1.853 38.954 40.800 0.011 0.000 1.116 84 D HN 0.214 8.564 8.370 -0.034 0.000 0.487 85 F N 1.461 121.329 119.950 -0.137 0.000 2.696 85 F HA -0.183 4.299 4.527 -0.076 0.000 0.319 85 F C -0.517 175.209 175.800 -0.125 0.000 1.218 85 F CA -0.701 57.231 58.000 -0.113 0.000 1.369 85 F CB -0.059 38.870 39.000 -0.119 0.000 1.111 85 F HN -0.203 8.166 8.300 0.183 0.041 0.615 86 S N -1.085 114.418 115.700 -0.329 0.000 2.599 86 S HA 0.215 4.363 4.470 -0.536 0.000 0.287 86 S C -0.068 174.301 174.600 -0.384 0.000 1.105 86 S CA -1.698 56.267 58.200 -0.390 0.000 0.899 86 S CB 1.660 64.821 63.200 -0.065 0.000 1.100 86 S HN -0.323 7.900 8.310 -0.145 0.000 0.482 87 W N 3.916 125.098 121.300 -0.196 0.000 2.308 87 W HA -0.357 4.191 4.660 -0.186 0.000 0.301 87 W C 1.396 178.029 176.519 0.190 0.000 1.220 87 W CA 3.306 60.692 57.345 0.068 0.000 1.240 87 W CB 0.199 30.023 29.460 0.607 0.000 1.142 87 W HN 0.632 8.747 8.180 -0.108 0.000 0.521 88 S N -3.645 112.410 115.700 0.591 0.000 2.399 88 S HA -0.421 4.395 4.470 0.577 0.000 0.231 88 S C 2.061 176.786 174.600 0.208 0.000 1.022 88 S CA 2.932 61.409 58.200 0.463 0.000 0.983 88 S CB -0.645 62.811 63.200 0.426 0.000 0.803 88 S HN 0.071 8.716 8.310 0.578 0.012 0.480 89 Q N 0.509 120.376 119.800 0.112 0.000 2.123 89 Q HA -0.209 4.168 4.340 0.063 0.000 0.199 89 Q C 2.373 178.398 176.000 0.041 0.000 0.966 89 Q CA 2.081 57.919 55.803 0.057 0.000 0.845 89 Q CB -0.432 28.335 28.738 0.048 0.000 0.907 89 Q HN -0.116 8.056 8.270 0.087 0.151 0.439 90 L N -0.935 120.293 121.223 0.008 0.000 1.976 90 L HA -0.265 4.120 4.340 0.076 0.000 0.209 90 L C 2.344 179.211 176.870 -0.005 0.000 1.071 90 L CA 2.854 57.712 54.840 0.029 0.000 0.746 90 L CB -1.318 40.747 42.059 0.009 0.000 0.890 90 L HN -0.312 7.806 8.230 -0.040 0.088 0.432 91 V N -4.647 115.202 119.914 -0.107 0.000 2.490 91 V HA -0.492 3.459 4.120 -0.282 0.000 0.250 91 V C 1.857 177.891 176.094 -0.100 0.000 1.061 91 V CA 3.984 66.145 62.300 -0.232 0.000 1.064 91 V CB -0.392 31.171 31.823 -0.432 0.000 0.670 91 V HN -0.433 7.712 8.190 -0.074 0.000 0.461 92 M N 0.701 120.298 119.600 -0.005 0.000 2.117 92 M HA -0.334 4.215 4.480 0.114 0.000 0.262 92 M C 1.799 178.129 176.300 0.050 0.000 1.065 92 M CA 1.922 57.259 55.300 0.061 0.000 1.114 92 M CB -1.158 31.481 32.600 0.065 0.000 1.361 92 M HN -0.803 7.383 8.290 0.010 0.110 0.408 93 L N -1.403 119.832 121.223 0.019 0.000 2.012 93 L HA -0.453 3.905 4.340 0.030 0.000 0.210 93 L C 2.291 179.185 176.870 0.040 0.000 1.073 93 L CA 3.112 57.975 54.840 0.038 0.000 0.748 93 L CB -0.556 41.533 42.059 0.050 0.000 0.891 93 L HN -0.225 8.014 8.230 0.016 0.000 0.431 94 L N -1.832 119.346 121.223 -0.074 0.000 2.012 94 L HA -0.415 3.824 4.340 -0.168 0.000 0.210 94 L C 2.021 178.661 176.870 -0.383 0.000 1.073 94 L CA 3.027 57.699 54.840 -0.281 0.000 0.748 94 L CB -1.563 40.213 42.059 -0.472 0.000 0.891 94 L HN -0.688 7.499 8.230 -0.073 0.000 0.431 95 A N -0.555 122.130 122.820 -0.225 0.000 1.851 95 A HA -0.257 4.117 4.320 0.089 0.000 0.216 95 A C 2.315 180.077 177.584 0.296 0.000 1.195 95 A CA 2.687 54.771 52.037 0.078 0.000 0.622 95 A CB -0.812 18.302 19.000 0.190 0.000 0.831 95 A HN -0.405 7.643 8.150 -0.170 0.000 0.444 96 F N -0.119 119.884 119.950 0.090 0.000 2.025 96 F HA -0.540 4.036 4.527 0.082 0.000 0.297 96 F C 1.146 176.977 175.800 0.051 0.000 1.132 96 F CA 3.713 61.706 58.000 -0.011 0.000 1.191 96 F CB 0.120 38.946 39.000 -0.290 0.000 0.963 96 F HN -0.239 8.243 8.300 0.304 0.000 0.481 97 A N -1.812 121.148 122.820 0.233 0.000 1.894 97 A HA -0.554 3.854 4.320 0.147 0.000 0.220 97 A C 2.270 179.920 177.584 0.110 0.000 1.237 97 A CA 3.168 55.298 52.037 0.156 0.000 0.660 97 A CB -0.986 18.120 19.000 0.176 0.000 0.835 97 A HN 0.228 8.569 8.150 0.319 0.000 0.461 98 G N -4.171 104.806 108.800 0.296 0.000 2.443 98 G HA2 -0.243 3.811 3.960 0.155 0.000 0.219 98 G HA3 -0.243 3.940 3.960 0.370 0.000 0.219 98 G C 0.555 175.513 174.900 0.097 0.000 1.131 98 G CA 1.340 46.590 45.100 0.249 0.000 0.775 98 G HN -0.294 8.251 8.290 0.427 0.000 0.547 99 T N 1.225 115.826 114.554 0.078 0.000 2.915 99 T HA -0.267 4.223 4.350 0.074 -0.095 0.269 99 T C 1.163 175.807 174.700 -0.093 0.000 1.071 99 T CA 3.357 65.468 62.100 0.018 0.000 1.132 99 T CB 0.279 69.204 68.868 0.094 0.000 0.878 99 T HN -0.355 7.813 8.240 0.127 0.147 0.479 100 L N -1.883 119.209 121.223 -0.219 0.000 2.179 100 L HA -0.056 4.189 4.340 -0.158 0.000 0.208 100 L C 0.188 177.028 176.870 -0.050 0.000 1.096 100 L CA 0.734 55.466 54.840 -0.181 0.000 0.779 100 L CB -0.226 41.685 42.059 -0.247 0.000 0.922 100 L HN -0.569 7.369 8.230 -0.253 0.140 0.443 101 M N 0.753 120.343 119.600 -0.018 0.000 2.563 101 M HA -0.334 4.338 4.480 0.027 -0.176 0.423 101 M C -0.982 175.325 176.300 0.011 0.000 1.706 101 M CA -0.239 55.071 55.300 0.016 0.000 1.001 101 M CB -1.243 31.378 32.600 0.035 0.000 2.123 101 M HN -0.835 7.348 8.290 -0.019 0.096 0.494 102 N N 6.607 125.316 118.700 0.015 0.000 2.482 102 N HA 0.104 4.850 4.740 0.010 0.000 0.279 102 N C -1.526 173.992 175.510 0.013 0.000 1.182 102 N CA -0.394 52.664 53.050 0.014 0.000 0.969 102 N CB 2.573 41.071 38.487 0.018 0.000 1.201 102 N HN -0.337 8.055 8.380 0.020 0.000 0.523 103 Q N -0.947 118.858 119.800 0.008 0.000 2.458 103 Q HA 0.270 4.614 4.340 0.007 0.000 0.282 103 Q C -0.781 175.226 176.000 0.011 0.000 1.106 103 Q CA -0.712 55.094 55.803 0.005 0.000 0.814 103 Q CB 3.799 32.533 28.738 -0.007 0.000 1.425 103 Q HN 0.101 8.375 8.270 0.007 0.000 0.437 104 G N 0.168 108.979 108.800 0.019 0.000 5.338 104 G HA2 0.285 4.260 3.960 0.024 0.000 0.198 104 G HA3 0.285 4.263 3.960 0.030 0.000 0.198 104 G C -1.810 173.124 174.900 0.057 0.000 0.708 104 G CA -0.334 44.783 45.100 0.030 0.000 0.626 104 G HN 0.346 8.647 8.290 0.018 0.000 0.419 105 P HA 0.121 4.664 4.420 0.205 0.000 0.306 105 P C -1.231 176.180 177.300 0.186 0.000 1.301 105 P CA -0.759 62.416 63.100 0.125 0.000 0.744 105 P CB 0.621 32.324 31.700 0.004 0.000 1.400 106 Y N -3.189 117.100 120.300 -0.018 0.000 3.059 106 Y HA 0.180 4.722 4.550 -0.013 0.000 0.212 106 Y C -0.179 175.711 175.900 -0.016 0.000 0.947 106 Y CA 0.162 58.253 58.100 -0.015 0.000 1.571 106 Y CB 0.221 38.673 38.460 -0.014 0.000 1.432 106 Y HN -0.369 7.936 8.280 0.042 0.000 0.450 107 M N 1.873 120.938 119.600 -0.891 0.000 2.389 107 M HA 0.348 4.659 4.480 -0.283 0.000 0.206 107 M C -0.138 175.795 176.300 -0.612 0.000 0.976 107 M CA -1.020 53.956 55.300 -0.540 0.000 0.648 107 M CB -0.097 32.347 32.600 -0.260 0.000 1.474 107 M HN -0.199 6.506 8.290 -2.642 0.000 0.398 108 A N 3.219 125.777 122.820 -0.437 0.000 2.070 108 A HA -0.121 3.989 4.320 -0.349 0.000 0.220 108 A C 0.591 178.056 177.584 -0.197 0.000 1.159 108 A CA 2.086 53.943 52.037 -0.299 0.000 0.656 108 A CB -0.561 18.323 19.000 -0.194 0.000 0.800 108 A HN 0.285 8.224 8.150 -0.353 0.000 0.453 109 V N -2.439 117.373 119.914 -0.169 0.000 2.280 109 V HA -0.364 3.701 4.120 -0.092 0.000 0.258 109 V C 0.214 176.251 176.094 -0.095 0.000 1.081 109 V CA 2.281 64.515 62.300 -0.110 0.000 1.070 109 V CB 0.125 31.894 31.823 -0.090 0.000 0.666 109 V HN -0.292 7.746 8.190 -0.186 0.040 0.450 110 K N -0.304 120.030 120.400 -0.109 0.000 2.180 110 K HA 0.003 4.289 4.320 -0.057 0.000 0.250 110 K C -1.276 175.280 176.600 -0.074 0.000 1.135 110 K CA -0.853 55.390 56.287 -0.074 0.000 1.037 110 K CB -1.051 31.418 32.500 -0.052 0.000 1.624 110 K HN -0.750 7.401 8.250 -0.147 0.010 0.382 111 Q N 3.477 123.237 119.800 -0.067 0.000 2.423 111 Q HA 0.115 4.415 4.340 -0.066 0.000 0.235 111 Q C -0.021 175.954 176.000 -0.041 0.000 1.100 111 Q CA -0.133 55.634 55.803 -0.060 0.000 0.908 111 Q CB -0.831 27.869 28.738 -0.062 0.000 1.312 111 Q HN 0.058 8.290 8.270 -0.063 0.000 0.497 112 K N 5.289 125.671 120.400 -0.031 0.000 2.025 112 K HA -0.243 4.065 4.320 -0.020 0.000 0.207 112 K C -0.242 176.345 176.600 -0.022 0.000 1.049 112 K CA 1.754 58.029 56.287 -0.020 0.000 0.933 112 K CB 0.501 32.995 32.500 -0.009 0.000 0.714 112 K HN 0.355 8.587 8.250 -0.030 0.000 0.438 113 R N -4.576 115.909 120.500 -0.025 0.000 3.212 113 R HA 0.092 4.417 4.340 -0.025 0.000 0.240 113 R C -1.253 175.025 176.300 -0.037 0.000 1.470 113 R CA -0.744 55.340 56.100 -0.027 0.000 1.041 113 R CB 1.447 31.735 30.300 -0.020 0.000 1.494 113 R HN -0.655 7.600 8.270 -0.026 0.000 0.502 114 D N -2.112 118.265 120.400 -0.038 0.000 2.339 114 D HA 0.003 4.609 4.640 -0.056 0.000 0.217 114 D C 0.566 176.828 176.300 -0.064 0.000 1.050 114 D CA 0.695 54.665 54.000 -0.050 0.000 0.856 114 D CB 0.398 41.172 40.800 -0.044 0.000 0.922 114 D HN 0.181 8.532 8.370 -0.030 0.000 0.518 115 L N -4.812 116.377 121.223 -0.057 0.000 2.591 115 L HA 0.181 4.455 4.340 -0.109 0.000 0.228 115 L C 0.420 177.246 176.870 -0.073 0.000 1.133 115 L CA -0.825 53.970 54.840 -0.075 0.000 0.880 115 L CB -1.300 40.730 42.059 -0.049 0.000 1.033 115 L HN -0.475 7.669 8.230 -0.042 0.061 0.450 116 G N 1.383 110.146 108.800 -0.062 0.000 2.428 116 G HA2 -0.341 3.603 3.960 -0.028 0.000 0.290 116 G HA3 -0.341 3.630 3.960 -0.060 -0.047 0.290 116 G C -1.363 173.496 174.900 -0.068 0.000 0.996 116 G CA 1.065 46.133 45.100 -0.054 0.000 1.406 116 G HN -0.468 7.760 8.290 -0.060 0.026 0.445 117 N N 2.030 120.700 118.700 -0.049 0.000 3.340 117 N HA -0.023 4.691 4.740 -0.043 0.000 0.234 117 N C -1.133 174.365 175.510 -0.021 0.000 1.196 117 N CA -0.554 52.463 53.050 -0.054 0.000 0.958 117 N CB 3.033 41.452 38.487 -0.113 0.000 1.608 117 N HN -0.585 7.780 8.380 -0.024 0.000 0.515 118 R N 1.434 121.936 120.500 0.004 0.000 2.801 118 R HA 0.097 4.464 4.340 0.046 0.000 0.273 118 R C 1.422 177.720 176.300 -0.004 0.000 1.080 118 R CA -0.306 55.808 56.100 0.024 0.000 1.197 118 R CB 0.733 31.056 30.300 0.038 0.000 1.109 118 R HN 0.178 8.448 8.270 0.000 0.000 0.535 119 V N -0.501 119.417 119.914 0.007 0.000 3.217 119 V HA -0.166 3.954 4.120 -0.001 0.000 0.264 119 V C 1.102 177.209 176.094 0.021 0.000 1.135 119 V CA 1.965 64.270 62.300 0.008 0.000 1.142 119 V CB -0.687 31.144 31.823 0.013 0.000 0.754 119 V HN 0.508 8.706 8.190 0.014 0.000 0.484 120 I N -1.563 119.019 120.570 0.020 0.000 2.399 120 I HA -0.294 3.895 4.170 0.031 0.000 0.254 120 I C 1.013 177.154 176.117 0.041 0.000 1.146 120 I CA 2.253 63.570 61.300 0.029 0.000 1.412 120 I CB -1.697 36.318 38.000 0.024 0.000 1.076 120 I HN -0.577 7.585 8.210 0.017 0.058 0.432 121 V N 0.908 120.842 119.914 0.034 0.000 2.323 121 V HA -0.244 3.924 4.120 0.080 0.000 0.244 121 V C 1.961 178.149 176.094 0.156 0.000 1.041 121 V CA 4.192 66.533 62.300 0.069 0.000 1.025 121 V CB -0.947 30.871 31.823 -0.009 0.000 0.656 121 V HN -0.712 7.453 8.190 0.009 0.030 0.451 122 T N 0.188 114.822 114.554 0.134 0.000 2.777 122 T HA -0.273 4.287 4.350 0.350 0.000 0.266 122 T C 1.820 176.594 174.700 0.123 0.000 1.040 122 T CA 3.567 65.783 62.100 0.195 0.000 1.141 122 T CB -0.153 68.799 68.868 0.140 0.000 0.868 122 T HN -0.727 7.548 8.240 0.060 0.000 0.444 123 R N -0.489 120.060 120.500 0.082 0.000 2.062 123 R HA -0.295 4.080 4.340 0.057 0.000 0.231 123 R C 1.877 178.215 176.300 0.062 0.000 1.136 123 R CA 3.436 59.572 56.100 0.061 0.000 0.948 123 R CB -0.440 29.887 30.300 0.045 0.000 0.845 123 R HN 0.108 8.421 8.270 0.071 0.000 0.430 124 D N -0.440 119.999 120.400 0.066 0.000 2.224 124 D HA -0.152 4.519 4.640 0.053 0.000 0.205 124 D C 1.734 178.078 176.300 0.073 0.000 0.965 124 D CA 2.606 56.643 54.000 0.061 0.000 0.852 124 D CB -0.053 40.779 40.800 0.054 0.000 0.947 124 D HN -0.109 8.191 8.370 0.066 0.110 0.494 125 C N -0.807 118.550 119.300 0.096 0.000 2.440 125 C HA -0.278 4.230 4.460 0.080 0.000 0.278 125 C C 1.784 176.797 174.990 0.039 0.000 1.295 125 C CA 3.257 62.326 59.018 0.085 0.000 1.738 125 C CB -0.057 27.772 27.740 0.149 0.000 1.987 125 C HN 0.021 8.107 8.230 0.115 0.213 0.492 126 C N -0.269 119.058 119.300 0.044 0.000 2.466 126 C HA -0.296 4.159 4.460 -0.009 0.000 0.278 126 C C 1.640 176.660 174.990 0.051 0.000 1.288 126 C CA 4.080 63.113 59.018 0.025 0.000 1.722 126 C CB -0.115 27.643 27.740 0.029 0.000 2.017 126 C HN -0.477 7.776 8.230 0.063 0.015 0.488 127 L N -0.236 121.027 121.223 0.066 0.000 2.049 127 L HA -0.199 4.202 4.340 0.102 0.000 0.203 127 L C 2.267 179.207 176.870 0.118 0.000 1.074 127 L CA 2.325 57.219 54.840 0.090 0.000 0.749 127 L CB -1.280 40.822 42.059 0.072 0.000 0.907 127 L HN -0.708 7.558 8.230 0.061 0.000 0.439 128 I N -0.902 119.722 120.570 0.091 0.000 2.151 128 I HA -0.554 3.669 4.170 0.087 0.000 0.243 128 I C 1.703 177.904 176.117 0.140 0.000 1.080 128 I CA 4.252 65.612 61.300 0.099 0.000 1.339 128 I CB 0.176 38.222 38.000 0.076 0.000 1.039 128 I HN 0.350 8.495 8.210 0.073 0.109 0.409 129 V N -1.774 118.203 119.914 0.105 0.000 2.548 129 V HA -0.581 3.609 4.120 0.117 0.000 0.249 129 V C 1.183 177.368 176.094 0.152 0.000 1.055 129 V CA 4.455 66.814 62.300 0.098 0.000 1.065 129 V CB -0.303 31.523 31.823 0.004 0.000 0.681 129 V HN -0.382 7.749 8.190 0.077 0.105 0.462 130 N N 0.395 119.181 118.700 0.143 0.000 2.149 130 N HA -0.340 4.522 4.740 0.205 0.000 0.188 130 N C 1.624 177.240 175.510 0.177 0.000 1.019 130 N CA 3.615 56.767 53.050 0.171 0.000 0.857 130 N CB -0.057 38.507 38.487 0.129 0.000 0.997 130 N HN -0.308 7.954 8.380 0.114 0.186 0.426 131 F N 1.270 121.251 119.950 0.051 0.000 2.074 131 F HA -0.243 4.281 4.527 -0.005 0.000 0.293 131 F C 1.670 177.466 175.800 -0.007 0.000 1.116 131 F CA 3.854 61.862 58.000 0.013 0.000 1.212 131 F CB 0.567 39.574 39.000 0.012 0.000 0.998 131 F HN -0.396 8.084 8.300 0.326 0.015 0.471 132 L N -1.781 119.600 121.223 0.263 0.000 1.994 132 L HA -0.543 3.877 4.340 0.134 0.000 0.208 132 L C 1.902 178.813 176.870 0.069 0.000 1.071 132 L CA 3.170 58.101 54.840 0.152 0.000 0.745 132 L CB -0.980 41.179 42.059 0.166 0.000 0.892 132 L HN -0.702 7.718 8.230 0.317 0.000 0.431 133 Y N -0.824 119.475 120.300 -0.002 0.000 2.062 133 Y HA -0.635 3.920 4.550 0.010 0.000 0.276 133 Y C 1.902 177.753 175.900 -0.081 0.000 1.189 133 Y CA 3.686 61.769 58.100 -0.029 0.000 1.130 133 Y CB -0.408 38.020 38.460 -0.053 0.000 0.959 133 Y HN 0.529 8.850 8.280 0.247 0.107 0.499 134 N N -3.081 115.401 118.700 -0.363 0.000 2.270 134 N HA -0.300 4.008 4.740 -0.719 0.000 0.181 134 N C 0.910 176.111 175.510 -0.514 0.000 1.016 134 N CA 2.575 55.321 53.050 -0.507 0.000 0.870 134 N CB -0.188 38.100 38.487 -0.332 0.000 0.979 134 N HN -0.803 7.528 8.380 -0.082 0.000 0.431 135 L N -2.442 118.510 121.223 -0.452 0.000 2.012 135 L HA -0.227 3.674 4.340 -0.731 0.000 0.210 135 L C 2.115 178.560 176.870 -0.707 0.000 1.073 135 L CA 2.624 57.125 54.840 -0.565 0.000 0.748 135 L CB -0.150 41.745 42.059 -0.274 0.000 0.891 135 L HN -0.210 7.701 8.230 -0.321 0.126 0.431 136 L N -7.806 113.214 121.223 -0.339 0.000 2.354 136 L HA 0.102 4.356 4.340 -0.143 0.000 0.212 136 L C 1.249 177.999 176.870 -0.199 0.000 1.091 136 L CA 1.113 55.848 54.840 -0.175 0.000 0.828 136 L CB -0.047 42.025 42.059 0.022 0.000 0.973 136 L HN -0.216 7.872 8.230 -0.237 0.000 0.461 137 M N -0.924 118.483 119.600 -0.322 0.000 2.654 137 M HA -0.051 4.322 4.480 -0.178 0.000 0.217 137 M C -0.488 175.645 176.300 -0.279 0.000 1.183 137 M CA -1.793 53.308 55.300 -0.332 0.000 0.991 137 M CB -1.045 31.117 32.600 -0.731 0.000 1.749 137 M HN -0.219 7.654 8.290 -0.400 0.176 0.475 138 G N -3.243 105.401 108.800 -0.260 0.000 2.588 138 G HA2 0.085 4.052 3.960 -0.175 0.000 0.281 138 G HA3 0.085 4.003 3.960 -0.070 0.000 0.281 138 G C 0.323 175.208 174.900 -0.026 0.000 1.236 138 G CA -1.325 43.696 45.100 -0.132 0.000 0.969 138 G HN -0.643 7.331 8.290 -0.309 0.131 0.504 139 R N -0.808 119.685 120.500 -0.011 0.000 2.070 139 R HA -0.395 3.912 4.340 -0.055 0.000 0.233 139 R C 2.478 178.722 176.300 -0.093 0.000 1.137 139 R CA 4.287 60.356 56.100 -0.051 0.000 0.945 139 R CB 0.107 30.373 30.300 -0.056 0.000 0.845 139 R HN -0.139 8.130 8.270 -0.001 0.000 0.430 140 R N -1.871 118.544 120.500 -0.141 0.000 2.075 140 R HA -0.154 4.049 4.340 -0.228 0.000 0.226 140 R C 2.023 178.069 176.300 -0.424 0.000 1.114 140 R CA 2.671 58.593 56.100 -0.296 0.000 0.972 140 R CB -1.027 29.032 30.300 -0.403 0.000 0.869 140 R HN 0.316 8.534 8.270 -0.086 0.000 0.437 141 H N -0.169 118.655 119.070 -0.409 0.000 2.253 141 H HA -0.250 3.710 4.556 -0.994 0.000 0.296 141 H C 2.097 177.160 175.328 -0.441 0.000 1.074 141 H CA 3.504 59.189 56.048 -0.605 0.000 1.263 141 H CB -0.449 29.029 29.762 -0.473 0.000 1.363 141 H HN -0.173 7.975 8.280 -0.221 0.000 0.489 142 R N -0.009 120.420 120.500 -0.119 0.000 2.091 142 R HA -0.289 3.997 4.340 -0.129 -0.024 0.238 142 R C 1.996 178.225 176.300 -0.118 0.000 1.136 142 R CA 2.445 58.476 56.100 -0.115 0.000 0.959 142 R CB -1.187 29.069 30.300 -0.073 0.000 0.856 142 R HN -0.116 8.008 8.270 -0.055 0.114 0.437 143 A N -1.360 121.387 122.820 -0.122 0.000 1.917 143 A HA -0.285 3.990 4.320 -0.074 0.000 0.219 143 A C 2.741 180.260 177.584 -0.108 0.000 1.182 143 A CA 3.073 55.047 52.037 -0.105 0.000 0.633 143 A CB -0.761 18.172 19.000 -0.111 0.000 0.819 143 A HN -0.428 7.646 8.150 -0.127 0.000 0.448 144 R N -2.736 117.672 120.500 -0.153 0.000 2.062 144 R HA -0.285 4.012 4.340 -0.070 0.000 0.226 144 R C 2.209 178.493 176.300 -0.026 0.000 1.125 144 R CA 2.753 58.803 56.100 -0.084 0.000 0.966 144 R CB 0.121 30.353 30.300 -0.113 0.000 0.861 144 R HN -0.369 7.758 8.270 -0.230 0.005 0.433 145 L N -0.497 120.730 121.223 0.007 0.000 2.034 145 L HA -0.357 3.789 4.340 -0.323 0.000 0.217 145 L C 2.075 178.799 176.870 -0.243 0.000 1.077 145 L CA 3.603 58.332 54.840 -0.185 0.000 0.769 145 L CB -0.395 41.500 42.059 -0.275 0.000 0.890 145 L HN 0.428 8.516 8.230 -0.056 0.108 0.435 146 E N -1.783 118.337 120.200 -0.134 0.000 2.170 146 E HA -0.181 4.241 4.350 -0.022 -0.086 0.191 146 E C 2.246 178.841 176.600 -0.009 0.000 0.981 146 E CA 2.225 58.596 56.400 -0.049 0.000 0.830 146 E CB -0.757 28.927 29.700 -0.027 0.000 0.775 146 E HN -0.104 8.180 8.360 -0.124 0.002 0.470 147 A N 0.374 123.174 122.820 -0.033 0.000 2.131 147 A HA -0.161 4.155 4.320 -0.007 0.000 0.220 147 A C 0.819 178.401 177.584 -0.004 0.000 1.158 147 A CA 2.642 54.667 52.037 -0.019 0.000 0.665 147 A CB -0.421 18.557 19.000 -0.037 0.000 0.795 147 A HN -0.295 7.738 8.150 -0.056 0.083 0.460 148 L N -9.024 112.195 121.223 -0.007 0.000 3.017 148 L HA 0.491 4.853 4.340 0.037 0.000 0.255 148 L C 0.205 177.194 176.870 0.198 0.000 1.247 148 L CA -1.365 53.501 54.840 0.042 0.000 1.038 148 L CB -1.191 40.818 42.059 -0.082 0.000 1.380 148 L HN -0.610 7.526 8.230 -0.041 0.069 0.548 149 G N -2.372 106.527 108.800 0.165 0.000 2.232 149 G HA2 -0.371 3.679 3.960 0.150 0.000 0.226 149 G HA3 -0.371 3.741 3.960 0.253 0.000 0.226 149 G C 0.339 175.399 174.900 0.267 0.000 0.996 149 G CA -0.356 44.872 45.100 0.213 0.000 0.626 149 G HN 0.359 8.544 8.290 0.098 0.163 0.509 150 G N -0.178 108.801 108.800 0.297 0.000 2.749 150 G HA2 -0.398 3.664 3.960 0.026 0.000 0.242 150 G HA3 -0.398 3.642 3.960 0.133 0.000 0.242 150 G C 0.331 175.539 174.900 0.513 0.000 1.364 150 G CA -0.329 44.911 45.100 0.234 0.000 0.888 150 G HN -0.650 7.705 8.290 0.243 0.080 0.566 151 W N 0.177 121.787 121.300 0.516 0.000 2.285 151 W HA -0.440 4.515 4.660 0.492 0.000 0.290 151 W C 1.379 178.036 176.519 0.230 0.000 1.217 151 W CA 2.265 59.846 57.345 0.394 0.000 1.207 151 W CB -0.194 29.421 29.460 0.258 0.000 1.136 151 W HN 0.314 8.422 8.180 -0.120 0.000 0.546 152 D N -1.233 119.405 120.400 0.396 0.000 2.097 152 D HA -0.281 4.477 4.640 0.196 0.000 0.197 152 D C 1.998 178.387 176.300 0.148 0.000 0.984 152 D CA 3.310 57.447 54.000 0.228 0.000 0.826 152 D CB -0.281 40.633 40.800 0.190 0.000 0.973 152 D HN -0.566 7.992 8.370 0.401 0.053 0.460 153 G N -1.161 107.770 108.800 0.219 0.000 2.432 153 G HA2 -0.298 3.741 3.960 0.132 0.000 0.219 153 G HA3 -0.298 4.030 3.960 0.353 -0.157 0.219 153 G C 1.181 176.030 174.900 -0.085 0.000 1.135 153 G CA 1.952 47.159 45.100 0.178 0.000 0.767 153 G HN 0.227 8.500 8.290 0.322 0.210 0.550 154 F N 2.814 122.357 119.950 -0.679 0.000 2.113 154 F HA -0.231 3.516 4.527 -1.300 0.000 0.297 154 F C 0.866 176.475 175.800 -0.319 0.000 1.103 154 F CA 1.809 59.146 58.000 -1.105 0.000 1.248 154 F CB 0.184 38.175 39.000 -1.682 0.000 0.999 154 F HN -0.627 7.518 8.300 -0.223 0.021 0.475 155 C N -0.646 118.344 119.300 -0.516 0.000 2.401 155 C HA -0.553 3.425 4.460 -0.803 0.000 0.276 155 C C 1.517 176.313 174.990 -0.324 0.000 1.233 155 C CA 3.087 61.813 59.018 -0.486 0.000 1.753 155 C CB 0.392 28.033 27.740 -0.164 0.000 2.029 155 C HN -0.392 7.736 8.230 -0.170 0.000 0.478 156 R N 0.919 121.320 120.500 -0.166 0.000 2.153 156 R HA -0.176 4.113 4.340 -0.085 0.000 0.218 156 R C 1.808 178.091 176.300 -0.029 0.000 1.072 156 R CA 2.118 58.173 56.100 -0.075 0.000 0.990 156 R CB -0.833 29.461 30.300 -0.010 0.000 0.889 156 R HN -0.724 7.465 8.270 -0.126 0.006 0.452 157 F N 1.770 121.584 119.950 -0.227 0.000 2.163 157 F HA -0.085 4.350 4.527 -0.153 0.000 0.297 157 F C 0.046 175.684 175.800 -0.270 0.000 1.094 157 F CA 1.258 59.137 58.000 -0.201 0.000 1.290 157 F CB 0.542 39.430 39.000 -0.187 0.000 1.017 157 F HN -0.315 7.822 8.300 -0.042 0.139 0.483 158 F N -3.652 115.884 119.950 -0.690 0.000 2.641 158 F HA 0.062 4.166 4.527 -0.705 0.000 0.302 158 F C -1.619 173.919 175.800 -0.436 0.000 1.098 158 F CA 0.142 57.719 58.000 -0.705 0.000 1.318 158 F CB 0.323 38.841 39.000 -0.804 0.000 1.035 158 F HN -0.164 7.792 8.300 -0.403 0.103 0.551 159 K N -1.203 119.069 120.400 -0.213 0.000 5.769 159 K HA -0.365 3.903 4.320 -0.124 -0.023 0.528 159 K C -0.831 175.686 176.600 -0.139 0.000 1.321 159 K CA 0.725 56.926 56.287 -0.142 0.000 1.369 159 K CB -1.933 30.505 32.500 -0.104 0.000 1.857 159 K HN -0.771 7.148 8.250 -0.215 0.201 0.330 160 N N 3.985 122.593 118.700 -0.153 0.000 2.518 160 N HA -0.028 4.625 4.740 -0.146 0.000 0.266 160 N C -0.963 174.507 175.510 -0.067 0.000 1.196 160 N CA -0.944 52.030 53.050 -0.126 0.000 0.947 160 N CB 1.177 39.592 38.487 -0.120 0.000 1.098 160 N HN -0.180 8.107 8.380 -0.156 0.000 0.450 161 P HA -0.034 4.372 4.420 -0.023 0.000 0.215 161 P C -0.770 176.520 177.300 -0.017 0.000 1.157 161 P CA 0.778 63.865 63.100 -0.023 0.000 0.859 161 P CB 0.247 31.942 31.700 -0.009 0.000 0.786 162 L N -1.968 119.247 121.223 -0.013 0.000 2.467 162 L HA 0.014 4.352 4.340 -0.003 0.000 0.270 162 L C 0.106 176.970 176.870 -0.010 0.000 1.205 162 L CA -1.308 53.529 54.840 -0.006 0.000 0.828 162 L CB -1.549 40.510 42.059 0.001 0.000 1.101 162 L HN -0.313 7.947 8.230 -0.014 -0.039 0.479 163 P HA -0.015 4.400 4.420 -0.008 0.000 0.217 163 P C -0.392 176.907 177.300 -0.002 0.000 1.151 163 P CA 0.826 63.923 63.100 -0.004 0.000 0.828 163 P CB 0.176 31.875 31.700 -0.001 0.000 0.788 164 L N -0.079 121.146 121.223 0.003 0.000 2.309 164 L HA -0.112 4.234 4.340 0.009 0.000 0.225 164 L C 1.586 178.460 176.870 0.006 0.000 1.209 164 L CA -0.001 54.844 54.840 0.007 0.000 0.822 164 L CB -1.108 40.958 42.059 0.012 0.000 1.148 164 L HN -0.469 7.763 8.230 0.003 0.000 0.591 165 G N 0.000 108.809 108.800 0.015 0.000 5.446 165 G HA2 0.000 nan 3.960 nan 0.000 0.244 165 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 165 G CA 0.000 45.112 45.100 0.019 0.000 0.502 165 G HN 0.000 8.301 8.290 0.019 0.000 0.925