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 1p6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSEQKEIAM QVSGMTCAAC AARIEKGLKR MPGVTDANVN LATETVNVIY DATA SEQUENCE DPAETGTAAI QEKIEKLGYH VVTEKAEFDI EGMTCAACAN RIEKRLNKIE DATA SEQUENCE GVANAPVNFA LETVTVEYNP KEASVSDLKE AVDKLGYKLK LKGEQDSIEG DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 0.218 121.439 121.223 -0.004 0.000 2.600 2 L HA 0.321 4.657 4.340 -0.007 0.000 0.221 2 L C -1.097 175.769 176.870 -0.006 0.000 1.197 2 L CA -0.319 54.518 54.840 -0.005 0.000 0.838 2 L CB 0.418 42.474 42.059 -0.004 0.000 1.474 2 L HN -0.022 8.206 8.230 -0.003 0.000 0.514 3 S N -2.083 113.612 115.700 -0.007 0.000 3.175 3 S HA -0.180 4.286 4.470 -0.007 0.000 0.852 3 S C -1.245 173.345 174.600 -0.016 0.000 1.047 3 S CA 0.757 58.952 58.200 -0.008 0.000 1.220 3 S CB 0.073 63.270 63.200 -0.004 0.000 0.858 3 S HN 0.145 8.451 8.310 -0.007 0.000 0.254 4 E N 3.708 123.894 120.200 -0.023 0.000 2.914 4 E HA 0.168 4.498 4.350 -0.033 0.000 0.246 4 E C -0.810 175.755 176.600 -0.057 0.000 1.146 4 E CA -0.582 55.797 56.400 -0.036 0.000 0.803 4 E CB 0.733 30.412 29.700 -0.034 0.000 1.409 4 E HN 0.254 8.760 8.360 -0.021 -0.158 0.392 5 Q N 2.905 122.671 119.800 -0.058 0.000 2.308 5 Q HA -0.259 4.144 4.340 -0.096 -0.120 0.313 5 Q C 0.244 176.156 176.000 -0.147 0.000 1.075 5 Q CA 1.173 56.921 55.803 -0.091 0.000 0.995 5 Q CB -0.023 28.680 28.738 -0.058 0.000 1.107 5 Q HN 0.099 8.345 8.270 -0.041 0.000 0.380 6 K N 5.082 125.321 120.400 -0.268 0.000 2.090 6 K HA 0.188 4.390 4.320 -0.197 0.000 0.250 6 K C -1.320 175.078 176.600 -0.336 0.000 1.004 6 K CA -0.974 55.126 56.287 -0.312 0.000 0.919 6 K CB 1.597 33.853 32.500 -0.407 0.000 1.045 6 K HN 0.827 8.765 8.250 -0.350 0.102 0.471 7 E N -1.048 119.022 120.200 -0.217 0.000 2.191 7 E HA 0.380 4.806 4.350 -0.104 -0.139 0.274 7 E C -0.784 175.754 176.600 -0.105 0.000 0.948 7 E CA -0.877 55.446 56.400 -0.127 0.000 0.802 7 E CB 2.028 31.691 29.700 -0.061 0.000 1.137 7 E HN 0.167 8.426 8.360 -0.169 0.000 0.397 8 I N 2.806 123.379 120.570 0.004 0.000 2.447 8 I HA 0.331 4.667 4.170 0.032 -0.148 0.287 8 I C -2.440 173.721 176.117 0.075 0.000 1.023 8 I CA -1.776 59.566 61.300 0.071 0.000 1.083 8 I CB 4.136 42.256 38.000 0.200 0.000 1.245 8 I HN 0.693 8.939 8.210 0.059 0.000 0.434 9 A N 9.021 131.872 122.820 0.052 0.000 2.323 9 A HA 0.774 5.282 4.320 0.043 -0.162 0.305 9 A C -2.187 175.425 177.584 0.047 0.000 1.275 9 A CA -1.641 50.422 52.037 0.043 0.000 0.804 9 A CB 1.757 20.775 19.000 0.029 0.000 1.152 9 A HN 0.638 8.815 8.150 0.046 0.000 0.487 10 M N 1.317 120.942 119.600 0.042 0.000 2.593 10 M HA 0.330 4.835 4.480 0.043 0.000 0.290 10 M C -1.915 174.399 176.300 0.023 0.000 1.244 10 M CA -0.912 54.410 55.300 0.038 0.000 0.857 10 M CB 5.503 38.127 32.600 0.040 0.000 1.738 10 M HN 0.775 9.086 8.290 0.037 0.000 0.461 11 Q N 2.280 122.093 119.800 0.020 0.000 2.256 11 Q HA 0.441 4.964 4.340 0.014 -0.174 0.254 11 Q C -1.649 174.364 176.000 0.022 0.000 0.916 11 Q CA -0.476 55.338 55.803 0.017 0.000 0.932 11 Q CB 1.882 30.630 28.738 0.016 0.000 1.207 11 Q HN 0.333 8.615 8.270 0.020 0.000 0.426 12 V N 6.841 126.768 119.914 0.022 0.000 2.628 12 V HA 0.650 4.941 4.120 0.061 -0.135 0.306 12 V C -1.572 174.562 176.094 0.067 0.000 1.045 12 V CA -2.018 60.307 62.300 0.041 0.000 0.905 12 V CB 3.552 35.375 31.823 0.000 0.000 0.997 12 V HN -0.309 7.888 8.190 0.011 0.000 0.436 13 S N 6.834 122.608 115.700 0.124 0.000 2.704 13 S HA 0.397 4.928 4.470 0.101 0.000 0.305 13 S C -0.035 174.706 174.600 0.236 0.000 1.107 13 S CA -1.573 56.709 58.200 0.136 0.000 0.993 13 S CB 1.973 65.237 63.200 0.108 0.000 1.110 13 S HN 0.773 9.176 8.310 0.154 0.000 0.534 14 G N -0.439 108.476 108.800 0.192 0.000 2.195 14 G HA2 -0.361 3.664 3.960 0.108 0.000 0.246 14 G HA3 -0.361 3.727 3.960 0.213 0.000 0.246 14 G C -0.561 174.535 174.900 0.326 0.000 0.984 14 G CA 0.172 45.401 45.100 0.215 0.000 0.633 14 G HN 0.418 8.784 8.290 0.127 0.000 0.525 15 M N 0.313 120.075 119.600 0.271 0.000 2.246 15 M HA -0.115 4.529 4.480 0.273 0.000 0.350 15 M C 0.548 176.921 176.300 0.121 0.000 1.406 15 M CA 0.802 56.206 55.300 0.174 0.000 1.089 15 M CB -0.112 32.500 32.600 0.020 0.000 1.782 15 M HN -0.468 7.862 8.290 0.204 0.083 0.457 16 T N 3.579 118.205 114.554 0.121 0.000 3.007 16 T HA -0.079 4.307 4.350 0.061 0.000 0.270 16 T C 0.010 174.735 174.700 0.041 0.000 1.107 16 T CA 1.796 63.938 62.100 0.070 0.000 1.118 16 T CB 0.303 69.213 68.868 0.070 0.000 0.889 16 T HN 0.357 8.702 8.240 0.175 0.000 0.506 17 C N -2.389 116.928 119.300 0.028 0.000 4.619 17 C HA -0.322 4.133 4.460 -0.009 0.000 0.304 17 C C -1.317 173.676 174.990 0.005 0.000 1.281 17 C CA 0.446 59.469 59.018 0.007 0.000 2.101 17 C CB -1.296 26.450 27.740 0.010 0.000 1.221 17 C HN -0.079 8.127 8.230 0.032 0.043 0.760 18 A N -1.704 121.118 122.820 0.004 0.000 1.936 18 A HA 0.063 4.382 4.320 -0.001 0.000 0.162 18 A C -0.828 176.757 177.584 0.001 0.000 1.462 18 A CA 0.968 53.008 52.037 0.004 0.000 2.725 18 A CB 0.105 19.112 19.000 0.012 0.000 3.017 18 A HN -0.505 7.648 8.150 0.004 0.000 1.262 19 A N 0.601 123.429 122.820 0.014 0.000 1.986 19 A HA -0.238 4.087 4.320 0.009 0.000 0.220 19 A C 1.883 179.478 177.584 0.020 0.000 1.171 19 A CA 2.974 55.022 52.037 0.018 0.000 0.640 19 A CB -1.103 17.914 19.000 0.029 0.000 0.811 19 A HN 0.432 8.594 8.150 0.018 0.000 0.451 20 C N -1.497 117.823 119.300 0.034 0.000 2.442 20 C HA -0.294 4.243 4.460 0.129 0.000 0.279 20 C C 2.397 177.302 174.990 -0.142 0.000 1.237 20 C CA 3.028 62.067 59.018 0.035 0.000 1.722 20 C CB -1.100 26.715 27.740 0.125 0.000 2.056 20 C HN 0.148 8.377 8.230 0.040 0.025 0.469 21 A N 0.138 122.879 122.820 -0.131 0.000 1.873 21 A HA -0.319 3.862 4.320 -0.232 0.000 0.218 21 A C 1.746 179.265 177.584 -0.108 0.000 1.193 21 A CA 3.153 55.100 52.037 -0.148 0.000 0.629 21 A CB -0.732 18.217 19.000 -0.086 0.000 0.826 21 A HN -0.255 7.854 8.150 -0.069 0.000 0.447 22 A N -2.148 120.636 122.820 -0.060 0.000 1.908 22 A HA -0.482 3.815 4.320 -0.039 0.000 0.218 22 A C 1.808 179.369 177.584 -0.039 0.000 1.181 22 A CA 2.913 54.927 52.037 -0.039 0.000 0.627 22 A CB -0.795 18.193 19.000 -0.019 0.000 0.818 22 A HN 0.109 8.232 8.150 -0.045 0.000 0.445 23 R N -1.352 119.127 120.500 -0.035 0.000 2.081 23 R HA -0.289 4.050 4.340 -0.003 0.000 0.235 23 R C 2.608 178.885 176.300 -0.040 0.000 1.131 23 R CA 2.358 58.449 56.100 -0.014 0.000 0.960 23 R CB -0.539 29.780 30.300 0.033 0.000 0.856 23 R HN 0.014 8.055 8.270 -0.035 0.208 0.436 24 I N 0.491 120.995 120.570 -0.110 0.000 2.099 24 I HA -0.570 3.548 4.170 -0.087 0.000 0.239 24 I C 1.587 177.656 176.117 -0.080 0.000 1.066 24 I CA 4.912 66.134 61.300 -0.130 0.000 1.324 24 I CB -0.480 37.365 38.000 -0.259 0.000 1.037 24 I HN 0.345 8.379 8.210 -0.162 0.079 0.401 25 E N -1.563 118.592 120.200 -0.074 0.000 2.085 25 E HA -0.407 3.914 4.350 -0.047 0.000 0.194 25 E C 2.519 179.100 176.600 -0.032 0.000 0.994 25 E CA 2.667 59.039 56.400 -0.047 0.000 0.801 25 E CB -1.008 28.669 29.700 -0.039 0.000 0.743 25 E HN -0.092 8.214 8.360 -0.090 0.000 0.453 26 K N 0.169 120.552 120.400 -0.027 0.000 2.057 26 K HA -0.297 4.014 4.320 -0.014 0.000 0.207 26 K C 2.555 179.146 176.600 -0.016 0.000 1.049 26 K CA 2.964 59.241 56.287 -0.017 0.000 0.931 26 K CB -0.161 32.332 32.500 -0.011 0.000 0.714 26 K HN 0.236 8.359 8.250 -0.032 0.108 0.440 27 G N -1.684 107.105 108.800 -0.018 0.000 2.418 27 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.217 27 G HA3 -0.236 3.718 3.960 -0.010 0.000 0.217 27 G C 2.402 177.285 174.900 -0.027 0.000 1.158 27 G CA 1.769 46.860 45.100 -0.015 0.000 0.771 27 G HN 0.054 8.144 8.290 -0.022 0.186 0.545 28 L N 1.988 123.188 121.223 -0.039 0.000 2.109 28 L HA -0.198 4.103 4.340 -0.065 0.000 0.207 28 L C 2.233 179.077 176.870 -0.043 0.000 1.086 28 L CA 2.258 57.064 54.840 -0.056 0.000 0.760 28 L CB -0.981 41.036 42.059 -0.070 0.000 0.910 28 L HN 0.538 8.639 8.230 -0.041 0.105 0.437 29 K N -2.306 118.078 120.400 -0.026 0.000 2.362 29 K HA -0.288 4.026 4.320 -0.010 0.000 0.202 29 K C 1.271 177.863 176.600 -0.013 0.000 1.045 29 K CA 2.137 58.416 56.287 -0.014 0.000 0.936 29 K CB -0.523 31.972 32.500 -0.008 0.000 0.747 29 K HN 0.112 8.238 8.250 -0.026 0.109 0.467 30 R N -2.810 117.679 120.500 -0.018 0.000 2.152 30 R HA -0.235 4.099 4.340 -0.009 0.000 0.232 30 R C 0.832 177.122 176.300 -0.017 0.000 1.117 30 R CA 1.404 57.495 56.100 -0.015 0.000 0.981 30 R CB 0.160 30.451 30.300 -0.015 0.000 0.870 30 R HN -0.667 7.409 8.270 -0.022 0.180 0.451 31 M N -0.479 119.105 119.600 -0.027 0.000 2.242 31 M HA 0.141 4.605 4.480 -0.026 0.000 0.344 31 M C -1.019 175.274 176.300 -0.012 0.000 1.140 31 M CA -2.123 53.159 55.300 -0.030 0.000 1.160 31 M CB -0.386 32.176 32.600 -0.062 0.000 1.491 31 M HN -0.239 7.875 8.290 -0.034 0.156 0.459 32 P HA -0.057 4.369 4.420 0.009 0.000 0.216 32 P C 0.118 177.434 177.300 0.027 0.000 1.153 32 P CA 1.504 64.610 63.100 0.010 0.000 0.844 32 P CB 0.697 32.403 31.700 0.010 0.000 0.787 33 G N -2.066 106.757 108.800 0.038 0.000 2.408 33 G HA2 -0.195 3.896 3.960 0.078 0.000 0.217 33 G HA3 -0.195 3.835 3.960 0.117 0.000 0.217 33 G C -0.298 174.675 174.900 0.122 0.000 1.150 33 G CA 0.654 45.807 45.100 0.087 0.000 0.776 33 G HN -0.539 7.765 8.290 0.022 0.000 0.542 34 V N 2.543 122.506 119.914 0.082 0.000 2.500 34 V HA -0.301 4.059 4.120 0.172 -0.136 0.267 34 V C 0.506 176.644 176.094 0.073 0.000 0.977 34 V CA 1.469 63.820 62.300 0.085 0.000 1.151 34 V CB -1.484 30.342 31.823 0.005 0.000 1.013 34 V HN -0.186 7.998 8.190 0.027 0.023 0.467 35 T N 8.591 123.201 114.554 0.094 0.000 2.894 35 T HA 0.017 4.393 4.350 0.044 0.000 0.258 35 T C -0.175 174.552 174.700 0.044 0.000 1.043 35 T CA 2.717 64.851 62.100 0.056 0.000 1.141 35 T CB 1.140 70.037 68.868 0.048 0.000 0.873 35 T HN 0.609 8.833 8.240 0.146 0.103 0.449 36 D N -1.291 119.143 120.400 0.057 0.000 2.602 36 D HA 0.194 4.852 4.640 0.030 0.000 0.236 36 D C -2.386 173.946 176.300 0.054 0.000 1.209 36 D CA -1.312 52.713 54.000 0.041 0.000 0.831 36 D CB 3.667 44.483 40.800 0.028 0.000 1.478 36 D HN -0.251 8.172 8.370 0.087 0.000 0.438 37 A N 2.118 124.957 122.820 0.032 0.000 2.442 37 A HA 0.274 4.620 4.320 0.043 0.000 0.284 37 A C -2.206 175.382 177.584 0.007 0.000 1.058 37 A CA -0.523 51.528 52.037 0.024 0.000 0.738 37 A CB 2.447 21.451 19.000 0.007 0.000 1.242 37 A HN 0.317 8.480 8.150 0.021 0.000 0.421 38 N N 1.874 120.579 118.700 0.008 0.000 2.405 38 N HA 0.380 5.115 4.740 -0.007 0.000 0.285 38 N C -2.798 172.707 175.510 -0.009 0.000 1.262 38 N CA -0.408 52.641 53.050 -0.002 0.000 0.773 38 N CB 5.177 43.667 38.487 0.004 0.000 1.490 38 N HN 0.644 9.035 8.380 0.018 0.000 0.486 39 V N 1.120 121.024 119.914 -0.016 0.000 2.555 39 V HA 0.266 4.544 4.120 -0.021 -0.170 0.283 39 V C -1.565 174.518 176.094 -0.018 0.000 1.020 39 V CA -0.366 61.919 62.300 -0.025 0.000 0.883 39 V CB 2.661 34.454 31.823 -0.049 0.000 1.030 39 V HN 0.272 8.453 8.190 -0.015 0.000 0.448 40 N N 10.365 129.059 118.700 -0.010 0.000 3.178 40 N HA 0.157 4.894 4.740 -0.005 0.000 0.300 40 N C 0.888 176.395 175.510 -0.006 0.000 1.242 40 N CA -0.902 52.145 53.050 -0.005 0.000 1.192 40 N CB -0.868 37.619 38.487 -0.000 0.000 1.463 40 N HN 0.746 9.121 8.380 -0.008 0.000 0.539 41 L N 0.074 121.291 121.223 -0.011 0.000 2.189 41 L HA -0.203 4.130 4.340 -0.013 0.000 0.214 41 L C 1.450 178.319 176.870 -0.002 0.000 1.097 41 L CA 2.891 57.725 54.840 -0.010 0.000 0.764 41 L CB -0.875 41.175 42.059 -0.015 0.000 0.900 41 L HN 0.074 8.227 8.230 -0.014 0.069 0.436 42 A N -0.124 122.696 122.820 -0.001 0.000 1.940 42 A HA -0.233 4.089 4.320 0.003 0.000 0.219 42 A C 0.853 178.440 177.584 0.004 0.000 1.176 42 A CA 2.749 54.788 52.037 0.002 0.000 0.631 42 A CB -0.547 18.454 19.000 0.002 0.000 0.814 42 A HN 0.304 8.408 8.150 -0.002 0.045 0.446 43 T N -7.638 106.918 114.554 0.004 0.000 3.182 43 T HA 0.173 4.528 4.350 0.008 0.000 0.277 43 T C -1.176 173.529 174.700 0.007 0.000 1.013 43 T CA -1.332 60.772 62.100 0.007 0.000 0.900 43 T CB 0.278 69.151 68.868 0.007 0.000 1.098 43 T HN -0.426 7.691 8.240 0.002 0.125 0.543 44 E N -2.887 117.316 120.200 0.004 0.000 2.403 44 E HA -0.517 3.832 4.350 -0.002 0.000 0.241 44 E C -1.874 174.727 176.600 0.002 0.000 1.201 44 E CA 1.181 57.583 56.400 0.003 0.000 0.721 44 E CB -1.988 27.719 29.700 0.012 0.000 1.245 44 E HN -0.259 7.879 8.360 0.003 0.223 0.392 45 T N 0.227 114.781 114.554 0.000 0.000 2.772 45 T HA 0.365 4.858 4.350 0.007 -0.139 0.288 45 T C -1.337 173.361 174.700 -0.003 0.000 0.994 45 T CA 0.685 62.788 62.100 0.004 0.000 0.951 45 T CB 1.843 70.717 68.868 0.010 0.000 0.933 45 T HN -0.479 7.644 8.240 -0.001 0.116 0.447 46 V N 8.277 128.187 119.914 -0.007 0.000 2.455 46 V HA 0.023 4.242 4.120 -0.020 -0.111 0.273 46 V C -2.937 173.165 176.094 0.012 0.000 1.045 46 V CA -0.837 61.456 62.300 -0.012 0.000 0.976 46 V CB 1.550 33.353 31.823 -0.033 0.000 0.993 46 V HN 1.046 9.236 8.190 -0.001 0.000 0.475 47 N N 9.427 128.137 118.700 0.017 0.000 2.483 47 N HA 0.723 5.713 4.740 0.047 -0.222 0.267 47 N C -1.710 173.833 175.510 0.055 0.000 0.998 47 N CA -1.538 51.534 53.050 0.036 0.000 0.918 47 N CB 2.328 40.829 38.487 0.023 0.000 1.215 47 N HN 0.688 8.957 8.380 0.007 0.116 0.500 48 V N 6.125 126.104 119.914 0.109 0.000 2.540 48 V HA 0.277 4.467 4.120 0.117 0.000 0.302 48 V C -2.026 174.232 176.094 0.273 0.000 1.035 48 V CA -1.114 61.291 62.300 0.176 0.000 0.873 48 V CB 2.834 34.751 31.823 0.156 0.000 0.992 48 V HN 0.925 9.188 8.190 0.122 0.000 0.428 49 I N 5.814 126.525 120.570 0.234 0.000 2.410 49 I HA 0.778 5.126 4.170 -0.031 -0.197 0.286 49 I C -1.222 175.016 176.117 0.201 0.000 1.009 49 I CA -1.094 60.269 61.300 0.106 0.000 1.111 49 I CB 1.480 39.500 38.000 0.033 0.000 1.262 49 I HN 0.877 9.093 8.210 0.187 0.106 0.443 50 Y N 1.915 122.213 120.300 -0.004 0.000 2.656 50 Y HA 0.652 5.443 4.550 -0.004 -0.243 0.334 50 Y C -2.706 173.192 175.900 -0.003 0.000 1.179 50 Y CA -2.822 55.276 58.100 -0.004 0.000 1.050 50 Y CB 2.308 40.765 38.460 -0.004 0.000 1.308 50 Y HN 1.028 9.052 8.280 -0.427 0.000 0.456 51 D N 0.906 121.389 120.400 0.139 0.000 2.264 51 D HA 0.290 4.911 4.640 -0.033 0.000 0.250 51 D C -0.459 175.908 176.300 0.112 0.000 1.113 51 D CA -2.156 51.875 54.000 0.051 0.000 0.871 51 D CB 1.691 42.520 40.800 0.049 0.000 1.167 51 D HN -0.194 8.297 8.370 0.202 0.000 0.447 52 P HA 0.043 4.561 4.420 0.163 0.000 0.249 52 P C -1.847 175.490 177.300 0.062 0.000 1.686 52 P CA -0.140 63.002 63.100 0.071 0.000 0.873 52 P CB -1.337 30.366 31.700 0.006 0.000 1.828 53 A N -1.231 121.631 122.820 0.071 0.000 2.519 53 A HA 0.130 4.475 4.320 0.042 0.000 0.236 53 A C -0.576 177.035 177.584 0.044 0.000 0.875 53 A CA 0.353 52.417 52.037 0.046 0.000 1.172 53 A CB 1.284 20.301 19.000 0.028 0.000 1.211 53 A HN 0.127 8.238 8.150 0.098 0.098 0.454 54 E N -1.866 118.369 120.200 0.059 0.000 2.820 54 E HA 0.100 4.467 4.350 0.029 0.000 0.210 54 E C 0.729 177.349 176.600 0.033 0.000 1.005 54 E CA 0.343 56.768 56.400 0.042 0.000 1.678 54 E CB 2.264 31.991 29.700 0.045 0.000 2.013 54 E HN 0.157 8.567 8.360 0.084 0.000 1.011 55 T N 0.036 114.619 114.554 0.049 0.000 3.571 55 T HA 0.055 4.385 4.350 -0.032 0.000 0.217 55 T C 0.012 174.705 174.700 -0.012 0.000 0.925 55 T CA 0.872 62.965 62.100 -0.013 0.000 1.376 55 T CB 1.793 70.625 68.868 -0.060 0.000 1.375 55 T HN -0.562 7.740 8.240 0.104 0.000 0.404 56 G N 1.654 110.472 108.800 0.030 0.000 3.363 56 G HA2 -0.162 3.909 3.960 0.186 0.000 0.685 56 G HA3 -0.162 3.825 3.960 0.046 0.000 0.685 56 G C 0.231 175.137 174.900 0.011 0.000 1.199 56 G CA -0.408 44.741 45.100 0.082 0.000 0.946 56 G HN -0.340 7.976 8.290 0.042 0.000 0.558 57 T N 4.486 119.143 114.554 0.173 0.000 2.684 57 T HA -0.570 3.841 4.350 0.102 0.000 0.267 57 T C 1.394 176.104 174.700 0.018 0.000 1.032 57 T CA 3.872 66.053 62.100 0.135 0.000 1.155 57 T CB 0.147 69.147 68.868 0.219 0.000 0.857 57 T HN 0.400 8.837 8.240 0.328 0.000 0.457 58 A N -0.560 122.273 122.820 0.021 0.000 1.902 58 A HA -0.212 4.110 4.320 0.003 0.000 0.217 58 A C 1.588 179.153 177.584 -0.032 0.000 1.181 58 A CA 2.763 54.800 52.037 -0.001 0.000 0.623 58 A CB -0.987 18.019 19.000 0.011 0.000 0.818 58 A HN 0.293 8.460 8.150 0.044 0.010 0.443 59 A N -0.918 121.871 122.820 -0.051 0.000 1.930 59 A HA -0.249 4.040 4.320 -0.051 0.000 0.217 59 A C 1.971 179.489 177.584 -0.109 0.000 1.175 59 A CA 2.469 54.463 52.037 -0.072 0.000 0.627 59 A CB -0.459 18.496 19.000 -0.074 0.000 0.815 59 A HN -0.065 7.941 8.150 -0.047 0.116 0.443 60 I N -0.750 119.715 120.570 -0.174 0.000 2.127 60 I HA -0.611 3.426 4.170 -0.222 0.000 0.241 60 I C 1.917 177.967 176.117 -0.111 0.000 1.075 60 I CA 3.697 64.871 61.300 -0.210 0.000 1.334 60 I CB -0.965 36.828 38.000 -0.345 0.000 1.040 60 I HN 0.168 8.189 8.210 -0.187 0.077 0.405 61 Q N -0.499 119.256 119.800 -0.074 0.000 2.061 61 Q HA -0.422 3.888 4.340 -0.050 0.000 0.204 61 Q C 1.938 177.905 176.000 -0.056 0.000 0.984 61 Q CA 3.475 59.246 55.803 -0.053 0.000 0.846 61 Q CB -0.549 28.167 28.738 -0.037 0.000 0.902 61 Q HN 0.315 8.544 8.270 -0.068 0.000 0.421 62 E N 0.678 120.847 120.200 -0.053 0.000 2.118 62 E HA -0.411 3.911 4.350 -0.047 0.000 0.195 62 E C 2.133 178.713 176.600 -0.034 0.000 0.992 62 E CA 3.033 59.407 56.400 -0.043 0.000 0.804 62 E CB -0.229 29.450 29.700 -0.036 0.000 0.741 62 E HN 0.133 8.287 8.360 -0.053 0.174 0.458 63 K N -0.611 119.764 120.400 -0.042 0.000 2.057 63 K HA -0.233 4.077 4.320 -0.017 0.000 0.206 63 K C 2.420 179.021 176.600 0.001 0.000 1.050 63 K CA 2.693 58.964 56.287 -0.028 0.000 0.935 63 K CB -0.397 32.072 32.500 -0.051 0.000 0.715 63 K HN -0.144 7.871 8.250 -0.061 0.198 0.439 64 I N -0.428 120.136 120.570 -0.009 0.000 2.118 64 I HA -0.654 3.542 4.170 0.043 0.000 0.241 64 I C 2.070 178.246 176.117 0.098 0.000 1.070 64 I CA 4.219 65.539 61.300 0.034 0.000 1.327 64 I CB -0.188 37.808 38.000 -0.007 0.000 1.034 64 I HN -0.232 7.956 8.210 -0.037 0.000 0.405 65 E N -0.040 120.169 120.200 0.014 0.000 2.038 65 E HA -0.293 4.260 4.350 -0.015 -0.211 0.195 65 E C 3.289 179.903 176.600 0.023 0.000 1.000 65 E CA 2.689 59.079 56.400 -0.016 0.000 0.803 65 E CB -0.171 29.472 29.700 -0.095 0.000 0.750 65 E HN 0.136 8.482 8.360 -0.024 0.000 0.448 66 K N -0.244 120.168 120.400 0.019 0.000 2.103 66 K HA -0.212 4.115 4.320 0.012 0.000 0.207 66 K C 2.162 178.791 176.600 0.048 0.000 1.048 66 K CA 2.422 58.722 56.287 0.022 0.000 0.930 66 K CB -0.350 32.157 32.500 0.011 0.000 0.716 66 K HN 0.147 8.292 8.250 0.006 0.109 0.444 67 L N -4.518 116.770 121.223 0.109 0.000 2.450 67 L HA -0.240 4.179 4.340 0.132 0.000 0.224 67 L C -0.033 176.910 176.870 0.122 0.000 1.149 67 L CA 1.211 56.170 54.840 0.197 0.000 0.816 67 L CB 0.456 42.693 42.059 0.297 0.000 0.932 67 L HN -0.179 8.011 8.230 0.111 0.107 0.449 68 G N -4.052 104.741 108.800 -0.011 0.000 2.288 68 G HA2 -0.319 3.606 3.960 -0.123 0.000 0.205 68 G HA3 -0.319 3.450 3.960 -0.319 0.000 0.205 68 G C -0.910 173.628 174.900 -0.605 0.000 1.071 68 G CA -0.192 44.752 45.100 -0.260 0.000 0.788 68 G HN -0.236 7.902 8.290 0.065 0.191 0.491 69 Y N -3.134 117.190 120.300 0.041 0.000 2.698 69 Y HA 0.281 4.877 4.550 0.077 0.000 0.332 69 Y C -1.600 174.356 175.900 0.092 0.000 1.119 69 Y CA -1.627 56.509 58.100 0.059 0.000 1.109 69 Y CB 3.208 41.683 38.460 0.025 0.000 1.308 69 Y HN -0.897 7.454 8.280 0.119 0.000 0.499 70 H N -1.477 117.684 119.070 0.153 0.000 2.806 70 H HA 0.369 4.967 4.556 0.069 0.000 0.367 70 H C -1.702 173.670 175.328 0.074 0.000 1.136 70 H CA -0.563 55.533 56.048 0.080 0.000 1.178 70 H CB 4.155 33.941 29.762 0.039 0.000 1.718 70 H HN -0.129 8.357 8.280 0.343 0.000 0.540 71 V N 1.831 121.764 119.914 0.032 0.000 2.481 71 V HA 0.346 4.629 4.120 0.053 -0.131 0.286 71 V C -0.507 175.630 176.094 0.071 0.000 1.042 71 V CA -1.898 60.425 62.300 0.038 0.000 0.928 71 V CB 1.277 33.092 31.823 -0.013 0.000 0.986 71 V HN 0.250 8.347 8.190 -0.155 0.000 0.462 72 V N 8.726 128.670 119.914 0.050 0.000 2.248 72 V HA 0.062 4.215 4.120 0.054 0.000 0.309 72 V C -1.103 174.982 176.094 -0.015 0.000 1.722 72 V CA -0.002 62.317 62.300 0.030 0.000 1.693 72 V CB -3.010 28.824 31.823 0.019 0.000 1.470 72 V HN 0.767 8.981 8.190 0.040 0.000 0.518 73 T N 4.246 118.796 114.554 -0.008 0.000 2.824 73 T HA 0.352 4.791 4.350 -0.103 -0.151 0.282 73 T C -1.253 173.426 174.700 -0.035 0.000 0.993 73 T CA -1.094 60.981 62.100 -0.042 0.000 0.967 73 T CB 2.130 70.995 68.868 -0.005 0.000 0.960 73 T HN -0.083 8.108 8.240 0.030 0.067 0.441 74 E N 4.955 125.102 120.200 -0.088 0.000 2.266 74 E HA 0.359 4.709 4.350 -0.000 0.000 0.268 74 E C -0.877 175.735 176.600 0.020 0.000 0.879 74 E CA -2.050 54.326 56.400 -0.040 0.000 0.762 74 E CB 4.664 34.321 29.700 -0.072 0.000 1.199 74 E HN 0.791 8.937 8.360 -0.186 0.102 0.422 75 K N 2.855 123.292 120.400 0.062 0.000 2.111 75 K HA 0.059 4.586 4.320 0.138 -0.125 0.249 75 K C -0.928 175.754 176.600 0.138 0.000 1.157 75 K CA -0.365 55.986 56.287 0.106 0.000 1.048 75 K CB -1.709 30.838 32.500 0.080 0.000 1.498 75 K HN 0.493 8.770 8.250 0.045 0.000 0.344 76 A N 5.852 128.812 122.820 0.232 0.000 2.366 76 A HA 0.176 4.597 4.320 0.167 0.000 0.272 76 A C -1.295 176.493 177.584 0.339 0.000 1.135 76 A CA -0.652 51.560 52.037 0.292 0.000 0.804 76 A CB 1.345 20.652 19.000 0.512 0.000 1.064 76 A HN 0.675 8.998 8.150 0.289 0.000 0.499 77 E N 2.841 123.140 120.200 0.164 0.000 2.249 77 E HA 0.327 4.922 4.350 0.221 -0.112 0.280 77 E C -0.947 175.673 176.600 0.033 0.000 1.016 77 E CA -0.828 55.657 56.400 0.142 0.000 0.830 77 E CB 1.764 31.489 29.700 0.042 0.000 1.081 77 E HN 0.380 8.775 8.360 0.058 0.000 0.395 78 F N 3.295 123.261 119.950 0.026 0.000 2.593 78 F HA 0.306 4.984 4.527 0.015 -0.142 0.320 78 F C -1.407 174.392 175.800 -0.002 0.000 1.060 78 F CA -0.804 57.204 58.000 0.014 0.000 0.940 78 F CB 4.624 43.631 39.000 0.011 0.000 1.268 78 F HN 0.999 9.397 8.300 0.339 0.105 0.475 79 D N 0.916 121.402 120.400 0.144 0.000 2.252 79 D HA 0.383 5.046 4.640 0.038 0.000 0.245 79 D C -1.524 174.824 176.300 0.080 0.000 1.009 79 D CA -1.203 52.836 54.000 0.064 0.000 0.870 79 D CB 3.447 44.255 40.800 0.013 0.000 1.251 79 D HN 0.808 9.148 8.370 0.166 0.131 0.460 80 I N 1.227 121.812 120.570 0.025 0.000 2.509 80 I HA 0.237 4.440 4.170 0.055 0.000 0.293 80 I C -0.461 175.652 176.117 -0.007 0.000 1.020 80 I CA -1.266 60.044 61.300 0.017 0.000 1.088 80 I CB 3.742 41.730 38.000 -0.021 0.000 1.267 80 I HN 0.640 8.843 8.210 -0.011 0.000 0.430 81 E N 4.600 124.813 120.200 0.023 0.000 3.157 81 E HA 0.233 4.578 4.350 -0.007 0.000 0.203 81 E C -1.012 175.615 176.600 0.046 0.000 0.982 81 E CA -1.200 55.212 56.400 0.020 0.000 1.217 81 E CB 1.184 30.904 29.700 0.034 0.000 1.123 81 E HN 0.320 8.714 8.360 0.056 0.000 0.457 82 G N 0.353 109.163 108.800 0.016 0.000 2.687 82 G HA2 0.121 4.181 3.960 0.166 0.000 0.201 82 G HA3 0.121 4.138 3.960 0.095 0.000 0.201 82 G C -0.518 174.300 174.900 -0.136 0.000 1.211 82 G CA -0.244 44.883 45.100 0.046 0.000 0.637 82 G HN 0.097 8.298 8.290 -0.035 0.068 0.900 83 M N -1.546 117.919 119.600 -0.226 0.000 2.184 83 M HA -0.051 4.277 4.480 -0.254 0.000 0.296 83 M C -1.140 175.131 176.300 -0.049 0.000 1.165 83 M CA 0.870 56.066 55.300 -0.174 0.000 1.175 83 M CB -0.615 31.918 32.600 -0.112 0.000 1.392 83 M HN -0.428 7.738 8.290 -0.206 0.000 0.457 84 T N -2.709 111.881 114.554 0.060 0.000 3.949 84 T HA 0.004 4.424 4.350 0.117 0.000 0.325 84 T C 0.719 175.524 174.700 0.174 0.000 0.893 84 T CA 0.680 62.846 62.100 0.109 0.000 1.221 84 T CB 0.544 69.441 68.868 0.049 0.000 1.023 84 T HN 0.011 8.310 8.240 0.098 0.000 0.504 85 C N 5.341 124.696 119.300 0.091 0.000 2.319 85 C HA 0.125 4.610 4.460 0.042 0.000 0.350 85 C C 0.278 175.261 174.990 -0.010 0.000 1.326 85 C CA -1.105 57.937 59.018 0.041 0.000 1.737 85 C CB -1.904 25.849 27.740 0.023 0.000 1.988 85 C HN 0.241 8.503 8.230 0.053 0.000 0.582 86 A N 0.089 122.904 122.820 -0.009 0.000 2.750 86 A HA -0.323 3.832 4.320 -0.275 0.000 0.298 86 A C -0.873 176.642 177.584 -0.116 0.000 1.500 86 A CA 1.392 53.283 52.037 -0.242 0.000 0.891 86 A CB -0.974 17.715 19.000 -0.520 0.000 0.972 86 A HN -0.166 7.983 8.150 0.183 0.111 0.531 87 A N -4.045 118.753 122.820 -0.037 0.000 1.995 87 A HA 0.089 4.386 4.320 -0.039 0.000 0.200 87 A C 1.390 178.950 177.584 -0.041 0.000 1.566 87 A CA 1.034 53.051 52.037 -0.033 0.000 0.895 87 A CB 0.563 19.555 19.000 -0.013 0.000 1.046 87 A HN 0.100 8.188 8.150 -0.007 0.058 0.523 88 C N 0.093 119.323 119.300 -0.116 0.000 2.413 88 C HA -0.254 4.086 4.460 -0.200 0.000 0.276 88 C C 1.979 176.857 174.990 -0.187 0.000 1.248 88 C CA 2.816 61.642 59.018 -0.320 0.000 1.742 88 C CB -1.793 25.408 27.740 -0.900 0.000 2.017 88 C HN 0.149 8.314 8.230 -0.108 0.000 0.481 89 A N 0.069 122.851 122.820 -0.065 0.000 1.883 89 A HA -0.212 4.102 4.320 -0.009 0.000 0.217 89 A C 1.659 179.259 177.584 0.027 0.000 1.186 89 A CA 3.385 55.443 52.037 0.034 0.000 0.624 89 A CB -1.226 17.919 19.000 0.243 0.000 0.822 89 A HN 0.441 8.577 8.150 -0.014 0.006 0.444 90 N N -2.079 116.629 118.700 0.013 0.000 2.084 90 N HA -0.294 4.453 4.740 0.012 0.000 0.190 90 N C 2.697 178.214 175.510 0.011 0.000 1.030 90 N CA 3.526 56.579 53.050 0.004 0.000 0.849 90 N CB -0.616 37.861 38.487 -0.017 0.000 1.012 90 N HN -0.056 8.243 8.380 0.003 0.082 0.423 91 R N -0.558 119.952 120.500 0.017 0.000 2.073 91 R HA -0.318 4.040 4.340 0.030 0.000 0.234 91 R C 2.288 178.615 176.300 0.044 0.000 1.134 91 R CA 3.709 59.833 56.100 0.040 0.000 0.952 91 R CB -0.102 30.246 30.300 0.080 0.000 0.850 91 R HN 0.136 8.410 8.270 0.007 0.000 0.433 92 I N 0.433 121.029 120.570 0.043 0.000 2.286 92 I HA -0.488 3.718 4.170 0.060 0.000 0.248 92 I C 1.143 177.269 176.117 0.015 0.000 1.115 92 I CA 3.733 65.057 61.300 0.041 0.000 1.392 92 I CB -0.075 37.947 38.000 0.036 0.000 1.065 92 I HN 0.573 8.686 8.210 0.022 0.111 0.418 93 E N 1.622 121.832 120.200 0.016 0.000 2.038 93 E HA -0.399 3.958 4.350 0.012 0.000 0.195 93 E C 2.459 179.065 176.600 0.009 0.000 1.000 93 E CA 3.532 59.941 56.400 0.015 0.000 0.803 93 E CB -0.256 29.457 29.700 0.023 0.000 0.750 93 E HN 0.078 8.352 8.360 0.019 0.097 0.448 94 K N -3.052 117.354 120.400 0.011 0.000 2.211 94 K HA -0.240 4.084 4.320 0.006 0.000 0.203 94 K C 2.494 179.094 176.600 -0.000 0.000 1.050 94 K CA 2.037 58.328 56.287 0.006 0.000 0.945 94 K CB -0.375 32.129 32.500 0.007 0.000 0.732 94 K HN -0.182 8.077 8.250 0.014 0.000 0.451 95 R N -1.748 118.753 120.500 0.001 0.000 2.065 95 R HA -0.174 4.158 4.340 -0.014 0.000 0.224 95 R C 2.150 178.434 176.300 -0.026 0.000 1.161 95 R CA 1.748 57.842 56.100 -0.010 0.000 0.923 95 R CB 0.096 30.395 30.300 -0.001 0.000 0.822 95 R HN -0.169 7.992 8.270 0.010 0.116 0.437 96 L N -0.632 120.569 121.223 -0.035 0.000 2.089 96 L HA -0.498 3.785 4.340 -0.095 0.000 0.213 96 L C 2.047 178.894 176.870 -0.039 0.000 1.079 96 L CA 3.304 58.105 54.840 -0.064 0.000 0.758 96 L CB -0.759 41.253 42.059 -0.080 0.000 0.891 96 L HN 0.385 8.498 8.230 -0.023 0.104 0.433 97 N N -2.202 116.490 118.700 -0.013 0.000 2.171 97 N HA -0.353 4.398 4.740 0.018 0.000 0.200 97 N C -0.072 175.443 175.510 0.009 0.000 0.991 97 N CA 3.121 56.175 53.050 0.006 0.000 0.906 97 N CB 0.578 39.069 38.487 0.007 0.000 1.060 97 N HN 0.077 8.339 8.380 -0.010 0.112 0.510 98 K N -6.817 113.578 120.400 -0.009 0.000 3.306 98 K HA 0.323 4.648 4.320 0.009 0.000 0.169 98 K C -0.016 176.568 176.600 -0.027 0.000 1.110 98 K CA -1.040 55.242 56.287 -0.010 0.000 0.783 98 K CB 0.313 32.801 32.500 -0.020 0.000 0.958 98 K HN -0.434 7.779 8.250 -0.020 0.026 0.581 99 I N 0.475 121.022 120.570 -0.038 0.000 2.179 99 I HA -0.367 3.774 4.170 -0.048 0.000 0.242 99 I C 0.746 176.843 176.117 -0.032 0.000 1.088 99 I CA 2.825 64.095 61.300 -0.050 0.000 1.357 99 I CB 0.010 37.957 38.000 -0.088 0.000 1.051 99 I HN -0.267 7.918 8.210 -0.042 0.000 0.409 100 E N -2.977 117.216 120.200 -0.011 0.000 3.407 100 E HA -0.017 4.330 4.350 -0.005 0.000 0.276 100 E C -0.723 175.899 176.600 0.036 0.000 1.206 100 E CA 0.628 57.033 56.400 0.007 0.000 1.953 100 E CB 1.200 30.906 29.700 0.010 0.000 2.046 100 E HN 0.012 8.369 8.360 -0.005 0.000 0.950 101 G N -0.339 108.504 108.800 0.071 0.000 4.757 101 G HA2 0.257 4.321 3.960 0.082 0.000 0.303 101 G HA3 0.257 4.321 3.960 0.111 -0.038 0.303 101 G C -2.203 172.789 174.900 0.153 0.000 1.318 101 G CA -0.370 44.792 45.100 0.103 0.000 1.020 101 G HN 0.198 8.533 8.290 0.076 0.000 0.589 102 V N 0.239 120.224 119.914 0.119 0.000 2.370 102 V HA 0.146 4.497 4.120 0.226 -0.096 0.279 102 V C -0.666 175.490 176.094 0.104 0.000 1.029 102 V CA -1.208 61.173 62.300 0.135 0.000 0.870 102 V CB 1.058 32.920 31.823 0.064 0.000 0.984 102 V HN -0.548 7.628 8.190 0.078 0.061 0.451 103 A N 8.798 131.682 122.820 0.106 0.000 1.874 103 A HA 0.025 4.397 4.320 0.086 0.000 0.214 103 A C -0.699 176.930 177.584 0.075 0.000 1.189 103 A CA 1.452 53.538 52.037 0.082 0.000 0.615 103 A CB 1.513 20.550 19.000 0.062 0.000 0.830 103 A HN 0.795 8.919 8.150 0.130 0.103 0.443 104 N N -5.443 113.303 118.700 0.077 0.000 2.610 104 N HA 0.123 4.896 4.740 0.055 0.000 0.264 104 N C -2.586 172.961 175.510 0.062 0.000 1.348 104 N CA -0.175 52.912 53.050 0.063 0.000 0.819 104 N CB 4.125 42.645 38.487 0.056 0.000 1.521 104 N HN -0.420 8.017 8.380 0.095 0.000 0.497 105 A N -1.299 121.549 122.820 0.047 0.000 3.464 105 A HA 0.631 5.180 4.320 0.049 -0.200 0.243 105 A C -2.861 174.746 177.584 0.038 0.000 1.100 105 A CA -1.844 50.215 52.037 0.037 0.000 0.957 105 A CB 0.663 19.667 19.000 0.007 0.000 1.340 105 A HN 0.532 8.708 8.150 0.044 0.000 0.645 106 P HA 0.124 4.570 4.420 0.043 0.000 0.271 106 P C -1.640 175.692 177.300 0.053 0.000 1.216 106 P CA 0.115 63.243 63.100 0.047 0.000 0.771 106 P CB 0.346 32.075 31.700 0.048 0.000 0.864 107 V N -2.307 117.640 119.914 0.056 0.000 2.612 107 V HA 0.444 4.716 4.120 0.055 -0.119 0.301 107 V C -1.153 174.990 176.094 0.081 0.000 1.046 107 V CA -2.443 59.895 62.300 0.065 0.000 0.946 107 V CB 2.345 34.212 31.823 0.073 0.000 1.003 107 V HN -0.234 7.989 8.190 0.055 0.000 0.459 108 N N 3.373 122.112 118.700 0.064 0.000 2.342 108 N HA 0.281 5.079 4.740 0.096 0.000 0.293 108 N C -1.217 174.312 175.510 0.032 0.000 1.026 108 N CA -0.442 52.646 53.050 0.064 0.000 0.857 108 N CB 2.259 40.761 38.487 0.026 0.000 1.256 108 N HN 0.609 8.909 8.380 0.038 0.104 0.484 109 F N 4.510 124.457 119.950 -0.004 0.000 2.693 109 F HA -0.006 4.512 4.527 -0.014 0.000 0.303 109 F C -0.082 175.715 175.800 -0.006 0.000 1.097 109 F CA 1.025 59.019 58.000 -0.009 0.000 1.330 109 F CB 0.336 39.329 39.000 -0.013 0.000 1.067 109 F HN 0.427 8.868 8.300 0.235 0.000 0.565 110 A N -0.684 122.133 122.820 -0.006 0.000 1.871 110 A HA -0.228 4.103 4.320 0.019 0.000 0.211 110 A C 0.150 177.693 177.584 -0.067 0.000 1.207 110 A CA 1.853 53.885 52.037 -0.009 0.000 0.620 110 A CB -0.152 18.858 19.000 0.018 0.000 0.860 110 A HN 0.129 8.209 8.150 0.016 0.079 0.450 111 L N -6.290 114.885 121.223 -0.080 0.000 2.808 111 L HA 0.294 4.584 4.340 -0.082 0.000 0.246 111 L C -0.455 176.341 176.870 -0.125 0.000 1.153 111 L CA -1.037 53.753 54.840 -0.083 0.000 0.956 111 L CB 0.350 42.383 42.059 -0.044 0.000 1.270 111 L HN -0.403 7.789 8.230 -0.064 0.000 0.528 112 E N -3.738 116.337 120.200 -0.207 0.000 2.340 112 E HA -0.381 3.856 4.350 -0.369 -0.109 0.240 112 E C -1.077 175.452 176.600 -0.119 0.000 1.154 112 E CA 0.687 56.934 56.400 -0.254 0.000 0.717 112 E CB -2.699 26.832 29.700 -0.282 0.000 1.250 112 E HN -0.119 8.096 8.360 -0.241 0.000 0.386 113 T N -6.889 107.626 114.554 -0.065 0.000 2.950 113 T HA 0.537 4.973 4.350 0.019 -0.075 0.288 113 T C -2.165 172.553 174.700 0.030 0.000 1.035 113 T CA -2.416 59.686 62.100 0.002 0.000 1.028 113 T CB 3.164 72.040 68.868 0.013 0.000 1.109 113 T HN -0.608 7.587 8.240 -0.075 0.000 0.514 114 V N 1.824 121.785 119.914 0.080 0.000 2.531 114 V HA 0.513 4.809 4.120 0.064 -0.138 0.301 114 V C -2.063 174.112 176.094 0.135 0.000 1.034 114 V CA -2.418 59.932 62.300 0.084 0.000 0.865 114 V CB 3.838 35.692 31.823 0.053 0.000 0.995 114 V HN 0.894 9.034 8.190 0.121 0.122 0.424 115 T N 11.228 125.849 114.554 0.112 0.000 2.749 115 T HA 0.167 4.771 4.350 0.192 -0.139 0.295 115 T C -1.624 173.154 174.700 0.130 0.000 0.936 115 T CA 0.982 63.166 62.100 0.141 0.000 1.060 115 T CB 0.454 69.385 68.868 0.104 0.000 0.904 115 T HN 0.613 8.904 8.240 0.083 0.000 0.500 116 V N 7.315 127.335 119.914 0.177 0.000 2.328 116 V HA 0.155 4.318 4.120 0.072 0.000 0.278 116 V C -2.797 173.460 176.094 0.271 0.000 1.021 116 V CA -1.910 60.468 62.300 0.130 0.000 0.838 116 V CB 1.825 33.599 31.823 -0.081 0.000 0.999 116 V HN 1.070 9.430 8.190 0.282 0.000 0.447 117 E N 10.837 131.161 120.200 0.206 0.000 2.042 117 E HA 0.426 4.983 4.350 0.172 -0.104 0.260 117 E C -1.772 174.960 176.600 0.219 0.000 0.975 117 E CA -2.090 54.417 56.400 0.179 0.000 0.799 117 E CB -0.082 29.683 29.700 0.108 0.000 1.131 117 E HN 0.552 8.898 8.360 0.145 0.101 0.423 118 Y N 1.875 122.197 120.300 0.036 0.000 2.689 118 Y HA 0.551 5.196 4.550 0.023 -0.081 0.333 118 Y C -2.853 173.068 175.900 0.035 0.000 1.190 118 Y CA -2.575 55.541 58.100 0.026 0.000 1.063 118 Y CB 2.589 41.052 38.460 0.005 0.000 1.294 118 Y HN 0.683 9.055 8.280 0.154 0.000 0.466 119 N N 1.462 120.090 118.700 -0.120 0.000 2.462 119 N HA 0.580 5.360 4.740 -0.216 -0.170 0.242 119 N C -1.419 173.947 175.510 -0.239 0.000 1.010 119 N CA -3.634 49.312 53.050 -0.174 0.000 0.939 119 N CB 1.821 40.307 38.487 -0.001 0.000 1.127 119 N HN 0.283 8.781 8.380 0.197 0.000 0.509 120 P HA 0.238 4.739 4.420 -0.088 -0.134 0.245 120 P C -0.263 177.028 177.300 -0.016 0.000 1.212 120 P CA 0.706 63.678 63.100 -0.212 0.000 0.774 120 P CB 0.185 31.739 31.700 -0.244 0.000 0.999 121 K N -2.031 118.362 120.400 -0.012 0.000 2.168 121 K HA -0.071 4.263 4.320 0.024 0.000 0.201 121 K C 1.664 178.291 176.600 0.044 0.000 1.049 121 K CA 1.584 57.882 56.287 0.018 0.000 0.974 121 K CB -0.270 32.234 32.500 0.006 0.000 0.792 121 K HN -0.621 7.737 8.250 -0.039 -0.131 0.463 122 E N -0.362 119.871 120.200 0.056 0.000 2.072 122 E HA -0.126 4.254 4.350 0.050 0.000 0.190 122 E C 0.251 176.909 176.600 0.096 0.000 0.982 122 E CA 1.415 57.856 56.400 0.068 0.000 0.803 122 E CB 0.842 30.582 29.700 0.067 0.000 0.755 122 E HN -0.399 8.159 8.360 0.043 -0.173 0.453 123 A N -4.024 118.898 122.820 0.170 0.000 2.443 123 A HA 0.177 4.560 4.320 0.104 0.000 0.278 123 A C -2.214 175.540 177.584 0.284 0.000 1.252 123 A CA -0.926 51.221 52.037 0.184 0.000 0.816 123 A CB 2.729 21.820 19.000 0.151 0.000 1.369 123 A HN -0.099 8.175 8.150 0.207 0.000 0.446 124 S N -4.438 111.381 115.700 0.199 0.000 2.588 124 S HA 0.336 5.059 4.470 0.422 0.000 0.269 124 S C 1.112 175.762 174.600 0.084 0.000 1.157 124 S CA -0.748 57.588 58.200 0.226 0.000 0.824 124 S CB 2.841 66.131 63.200 0.150 0.000 1.126 124 S HN -0.212 8.144 8.310 0.077 0.000 0.464 125 V N 3.598 123.600 119.914 0.146 0.000 2.277 125 V HA -0.591 3.511 4.120 -0.030 0.000 0.255 125 V C 1.123 177.230 176.094 0.021 0.000 1.074 125 V CA 4.332 66.691 62.300 0.098 0.000 1.058 125 V CB -0.463 31.521 31.823 0.269 0.000 0.656 125 V HN 0.637 8.995 8.190 0.279 0.000 0.449 126 S N -0.418 115.307 115.700 0.040 0.000 2.374 126 S HA -0.460 4.024 4.470 0.025 0.000 0.227 126 S C 1.594 176.181 174.600 -0.021 0.000 1.037 126 S CA 3.532 61.742 58.200 0.017 0.000 1.024 126 S CB -0.458 62.758 63.200 0.026 0.000 0.861 126 S HN -0.133 8.210 8.310 0.068 0.008 0.456 127 D N 1.762 122.138 120.400 -0.040 0.000 2.117 127 D HA -0.227 4.383 4.640 -0.049 0.000 0.197 127 D C 1.886 178.115 176.300 -0.118 0.000 0.987 127 D CA 3.119 57.077 54.000 -0.069 0.000 0.829 127 D CB -0.028 40.731 40.800 -0.069 0.000 0.961 127 D HN 0.017 8.246 8.370 -0.027 0.125 0.460 128 L N -0.666 120.444 121.223 -0.189 0.000 1.994 128 L HA -0.483 3.700 4.340 -0.263 0.000 0.208 128 L C 2.171 178.948 176.870 -0.156 0.000 1.071 128 L CA 3.092 57.775 54.840 -0.260 0.000 0.745 128 L CB -0.394 41.379 42.059 -0.476 0.000 0.892 128 L HN -0.742 7.284 8.230 -0.186 0.093 0.431 129 K N -1.017 119.327 120.400 -0.093 0.000 1.991 129 K HA -0.458 3.848 4.320 -0.024 0.000 0.212 129 K C 2.358 178.935 176.600 -0.038 0.000 1.049 129 K CA 3.973 60.239 56.287 -0.034 0.000 0.932 129 K CB -0.385 32.121 32.500 0.010 0.000 0.717 129 K HN 0.337 8.536 8.250 -0.085 0.000 0.441 130 E N -1.086 119.089 120.200 -0.041 0.000 2.118 130 E HA -0.313 4.129 4.350 -0.032 -0.111 0.195 130 E C 2.532 179.102 176.600 -0.051 0.000 0.992 130 E CA 3.034 59.410 56.400 -0.039 0.000 0.804 130 E CB -0.100 29.580 29.700 -0.033 0.000 0.741 130 E HN 0.168 8.393 8.360 -0.041 0.110 0.458 131 A N 0.198 122.980 122.820 -0.064 0.000 1.855 131 A HA -0.312 3.973 4.320 -0.058 0.000 0.215 131 A C 1.972 179.522 177.584 -0.056 0.000 1.191 131 A CA 3.473 55.471 52.037 -0.065 0.000 0.613 131 A CB -0.426 18.523 19.000 -0.084 0.000 0.829 131 A HN 0.421 8.408 8.150 -0.077 0.117 0.442 132 V N -1.192 118.692 119.914 -0.049 0.000 2.515 132 V HA -0.605 3.521 4.120 0.011 0.000 0.250 132 V C 2.090 178.152 176.094 -0.053 0.000 1.058 132 V CA 4.472 66.764 62.300 -0.013 0.000 1.064 132 V CB -0.374 31.461 31.823 0.019 0.000 0.675 132 V HN 0.272 8.423 8.190 -0.065 0.000 0.461 133 D N -0.208 120.159 120.400 -0.055 0.000 2.149 133 D HA -0.224 4.511 4.640 -0.076 -0.140 0.198 133 D C 2.140 178.376 176.300 -0.107 0.000 0.990 133 D CA 3.436 57.393 54.000 -0.072 0.000 0.839 133 D CB -0.465 40.307 40.800 -0.046 0.000 0.948 133 D HN 0.494 8.732 8.370 -0.043 0.107 0.460 134 K N -1.269 119.076 120.400 -0.092 0.000 2.057 134 K HA -0.172 4.094 4.320 -0.090 0.000 0.206 134 K C 2.605 179.124 176.600 -0.135 0.000 1.050 134 K CA 1.976 58.207 56.287 -0.094 0.000 0.935 134 K CB -0.016 32.445 32.500 -0.065 0.000 0.715 134 K HN -0.493 7.560 8.250 -0.074 0.152 0.439 135 L N -3.735 117.399 121.223 -0.148 0.000 2.191 135 L HA -0.251 4.002 4.340 -0.145 0.000 0.212 135 L C 0.923 177.437 176.870 -0.594 0.000 1.103 135 L CA 1.495 56.201 54.840 -0.222 0.000 0.769 135 L CB 0.003 42.037 42.059 -0.042 0.000 0.908 135 L HN -0.069 8.027 8.230 -0.104 0.071 0.438 136 G N -4.120 104.343 108.800 -0.562 0.000 2.207 136 G HA2 -0.355 3.515 3.960 -0.325 0.000 0.216 136 G HA3 -0.355 3.280 3.960 -0.542 0.000 0.216 136 G C -1.134 173.252 174.900 -0.856 0.000 1.053 136 G CA 0.095 44.843 45.100 -0.585 0.000 0.764 136 G HN -0.105 7.753 8.290 -0.349 0.222 0.495 137 Y N -1.430 118.868 120.300 -0.004 0.000 2.693 137 Y HA 0.206 4.757 4.550 0.003 0.000 0.331 137 Y C -2.275 173.625 175.900 -0.000 0.000 1.092 137 Y CA -2.161 55.939 58.100 0.000 0.000 1.131 137 Y CB 2.860 41.321 38.460 0.001 0.000 1.318 137 Y HN -0.261 7.810 8.280 -0.349 0.000 0.510 138 K N -1.888 118.613 120.400 0.169 0.000 2.316 138 K HA 0.253 4.615 4.320 0.069 0.000 0.251 138 K C -2.039 174.624 176.600 0.105 0.000 0.934 138 K CA -0.991 55.354 56.287 0.097 0.000 0.802 138 K CB 2.359 34.901 32.500 0.070 0.000 1.171 138 K HN 0.119 8.502 8.250 0.222 0.000 0.426 139 L N 3.004 124.284 121.223 0.095 0.000 2.385 139 L HA 0.459 4.868 4.340 0.116 0.000 0.273 139 L C -1.383 175.587 176.870 0.165 0.000 0.990 139 L CA -1.286 53.626 54.840 0.120 0.000 0.821 139 L CB 2.767 44.872 42.059 0.076 0.000 1.279 139 L HN 0.388 8.666 8.230 0.080 0.000 0.412 140 K N 5.448 125.964 120.400 0.193 0.000 2.340 140 K HA 0.358 4.745 4.320 0.112 0.000 0.244 140 K C -1.800 174.874 176.600 0.122 0.000 0.973 140 K CA -2.860 53.507 56.287 0.132 0.000 0.828 140 K CB 3.544 36.078 32.500 0.056 0.000 1.226 140 K HN 0.786 9.056 8.250 0.200 0.100 0.437 141 L N 1.151 122.313 121.223 -0.101 0.000 2.334 141 L HA 0.093 3.759 4.340 -1.123 0.000 0.277 141 L C 0.579 177.271 176.870 -0.297 0.000 1.075 141 L CA -0.113 54.426 54.840 -0.501 0.000 0.804 141 L CB 0.883 42.663 42.059 -0.465 0.000 1.174 141 L HN 0.233 8.430 8.230 -0.054 0.000 0.438 142 K N 3.307 123.512 120.400 -0.326 0.000 2.083 142 K HA -0.182 4.071 4.320 -0.111 0.000 0.246 142 K C 1.283 177.794 176.600 -0.148 0.000 1.160 142 K CA 0.311 56.500 56.287 -0.163 0.000 1.060 142 K CB -1.381 31.055 32.500 -0.107 0.000 1.417 142 K HN -0.029 7.913 8.250 -0.513 0.000 0.329 143 G N 5.873 114.601 108.800 -0.120 0.000 3.078 143 G HA2 -0.466 3.454 3.960 -0.068 0.000 0.227 143 G HA3 -0.466 3.451 3.960 -0.072 0.000 0.227 143 G C -0.279 174.563 174.900 -0.096 0.000 1.306 143 G CA 0.576 45.624 45.100 -0.087 0.000 0.841 143 G HN 0.357 8.536 8.290 -0.115 0.042 0.530 144 E N -0.414 119.713 120.200 -0.122 0.000 2.586 144 E HA -0.497 3.781 4.350 -0.119 0.000 0.259 144 E C -0.565 175.998 176.600 -0.061 0.000 1.107 144 E CA 1.253 57.587 56.400 -0.110 0.000 0.754 144 E CB -1.063 28.561 29.700 -0.126 0.000 1.335 144 E HN 0.089 8.277 8.360 -0.140 0.088 0.411 145 Q N -2.517 117.253 119.800 -0.050 0.000 2.121 145 Q HA -0.025 4.299 4.340 -0.027 0.000 0.163 145 Q C -1.165 174.818 176.000 -0.028 0.000 0.695 145 Q CA 0.340 56.123 55.803 -0.032 0.000 0.854 145 Q CB 1.912 30.633 28.738 -0.029 0.000 1.190 145 Q HN -0.236 7.985 8.270 -0.056 0.015 0.357 146 D N -0.378 120.003 120.400 -0.031 0.000 2.705 146 D HA -0.209 4.415 4.640 -0.027 0.000 0.240 146 D C -1.301 174.987 176.300 -0.019 0.000 1.137 146 D CA 0.710 54.695 54.000 -0.025 0.000 0.677 146 D CB -0.783 40.004 40.800 -0.022 0.000 1.049 146 D HN -0.027 8.320 8.370 -0.038 0.000 0.427 147 S N -7.980 107.708 115.700 -0.019 0.000 3.380 147 S HA -0.367 4.094 4.470 -0.016 0.000 0.300 147 S C -0.490 174.102 174.600 -0.013 0.000 1.255 147 S CA 1.259 59.450 58.200 -0.015 0.000 0.963 147 S CB -0.724 62.468 63.200 -0.013 0.000 1.106 147 S HN 0.139 8.435 8.310 -0.023 0.000 0.629 148 I N 1.261 121.823 120.570 -0.014 0.000 2.382 148 I HA -0.162 4.003 4.170 -0.010 0.000 0.297 148 I C -1.053 175.058 176.117 -0.010 0.000 1.172 148 I CA -1.027 60.266 61.300 -0.011 0.000 1.825 148 I CB -3.229 34.764 38.000 -0.011 0.000 1.509 148 I HN -0.672 7.333 8.210 -0.017 0.195 0.842 149 E N 4.450 124.644 120.200 -0.009 0.000 2.171 149 E HA 0.137 4.483 4.350 -0.007 0.000 0.271 149 E C -0.511 176.086 176.600 -0.006 0.000 0.916 149 E CA -0.232 56.164 56.400 -0.007 0.000 0.774 149 E CB 2.029 31.725 29.700 -0.007 0.000 1.128 149 E HN -0.267 8.029 8.360 -0.009 0.060 0.403 150 G N 4.452 113.249 108.800 -0.005 0.000 2.535 150 G HA2 0.140 4.097 3.960 -0.004 0.000 0.200 150 G HA3 0.140 4.098 3.960 -0.004 0.000 0.200 150 G C -0.345 174.553 174.900 -0.003 0.000 1.388 150 G CA 0.515 45.613 45.100 -0.004 0.000 0.720 150 G HN 0.168 8.456 8.290 -0.004 0.000 0.598 151 R N 0.000 120.499 120.500 -0.002 0.000 2.786 151 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 151 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 151 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 151 R HN 0.000 8.269 8.270 -0.002 0.000 0.535