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 2rml_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSEQKEIAM QVSGMTCAAC AARIEKGLKR MPGVTDANVN LATETSNVIY DATA SEQUENCE DPAETGTAAI QEKIEKLGYH VVTEKAEFDI EGMTCAACAN RIEKRLNKIE DATA SEQUENCE GVANAPVNFA LETVTVEYNP KEASVSDLKE AVDKLGYKLK LKGEQDS 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 0.514 121.738 121.223 0.002 0.000 2.335 2 L HA 0.406 4.746 4.340 0.001 0.000 0.268 2 L C -1.270 175.603 176.870 0.004 0.000 1.016 2 L CA 0.300 55.142 54.840 0.002 0.000 0.805 2 L CB 0.770 42.831 42.059 0.003 0.000 1.311 2 L HN 0.050 8.281 8.230 0.002 0.000 0.456 3 S N -1.509 114.195 115.700 0.006 0.000 2.651 3 S HA -0.051 4.427 4.470 0.013 0.000 0.270 3 S C -1.525 173.078 174.600 0.006 0.000 0.659 3 S CA 0.417 58.623 58.200 0.009 0.000 1.282 3 S CB 0.469 63.675 63.200 0.009 0.000 1.578 3 S HN -0.212 8.101 8.310 0.005 0.000 0.493 4 E N 0.846 121.051 120.200 0.009 0.000 2.551 4 E HA 0.251 4.597 4.350 -0.007 0.000 0.321 4 E C -1.374 175.224 176.600 -0.003 0.000 0.975 4 E CA -0.231 56.169 56.400 0.000 0.000 0.784 4 E CB 1.642 31.342 29.700 0.001 0.000 1.493 4 E HN 0.545 9.296 8.360 0.017 -0.380 0.385 5 Q N 4.932 124.719 119.800 -0.022 0.000 2.322 5 Q HA 0.182 4.601 4.340 -0.027 -0.096 0.256 5 Q C -0.246 175.686 176.000 -0.114 0.000 0.960 5 Q CA -0.299 55.474 55.803 -0.049 0.000 0.934 5 Q CB 1.047 29.763 28.738 -0.036 0.000 1.200 5 Q HN 0.140 8.397 8.270 -0.021 0.000 0.435 6 K N 6.195 126.473 120.400 -0.202 0.000 2.110 6 K HA 0.255 4.468 4.320 -0.179 0.000 0.263 6 K C -0.899 175.403 176.600 -0.496 0.000 0.975 6 K CA -1.989 54.132 56.287 -0.276 0.000 0.895 6 K CB 1.581 33.953 32.500 -0.213 0.000 1.060 6 K HN 0.827 8.955 8.250 -0.204 0.000 0.448 7 E N 1.287 121.290 120.200 -0.328 0.000 2.280 7 E HA 0.704 5.021 4.350 -0.359 -0.182 0.261 7 E C -1.099 175.359 176.600 -0.237 0.000 1.088 7 E CA -1.671 54.555 56.400 -0.290 0.000 0.915 7 E CB 2.264 31.877 29.700 -0.146 0.000 1.141 7 E HN 0.211 8.443 8.360 -0.212 0.000 0.433 8 I N -2.548 117.949 120.570 -0.121 0.000 2.842 8 I HA 0.301 4.466 4.170 -0.009 0.000 0.297 8 I C -3.081 173.046 176.117 0.016 0.000 1.380 8 I CA -0.942 60.355 61.300 -0.004 0.000 1.018 8 I CB 3.553 41.616 38.000 0.104 0.000 1.311 8 I HN 0.213 8.354 8.210 -0.114 0.000 0.439 9 A N 6.440 129.273 122.820 0.023 0.000 2.325 9 A HA 0.989 5.506 4.320 0.023 -0.183 0.333 9 A C -1.748 175.859 177.584 0.038 0.000 1.155 9 A CA -1.814 50.238 52.037 0.025 0.000 0.814 9 A CB 2.582 21.590 19.000 0.014 0.000 1.206 9 A HN 0.446 8.612 8.150 0.026 0.000 0.482 10 M N 0.503 120.121 119.600 0.031 0.000 2.773 10 M HA 0.424 5.088 4.480 0.032 -0.165 0.270 10 M C -2.470 173.834 176.300 0.007 0.000 1.238 10 M CA -0.168 55.149 55.300 0.029 0.000 0.832 10 M CB 5.448 38.074 32.600 0.044 0.000 1.672 10 M HN 0.606 8.909 8.290 0.022 0.000 0.480 11 Q N 1.197 120.993 119.800 -0.006 0.000 2.331 11 Q HA 0.710 5.229 4.340 -0.029 -0.196 0.272 11 Q C -2.287 173.695 176.000 -0.030 0.000 1.062 11 Q CA -0.901 54.887 55.803 -0.025 0.000 0.806 11 Q CB 4.365 33.085 28.738 -0.031 0.000 1.312 11 Q HN 0.045 8.524 8.270 -0.004 -0.212 0.431 12 V N 5.481 125.362 119.914 -0.056 0.000 2.709 12 V HA 0.394 4.500 4.120 -0.023 0.000 0.308 12 V C -3.041 172.985 176.094 -0.114 0.000 1.062 12 V CA -2.312 59.944 62.300 -0.074 0.000 0.901 12 V CB 3.726 35.483 31.823 -0.112 0.000 1.003 12 V HN 0.229 8.376 8.190 -0.070 0.000 0.425 13 S N 5.652 121.318 115.700 -0.057 0.000 2.525 13 S HA 0.266 4.689 4.470 -0.079 0.000 0.290 13 S C -0.290 174.277 174.600 -0.054 0.000 1.152 13 S CA -1.450 56.724 58.200 -0.043 0.000 1.072 13 S CB 0.965 64.184 63.200 0.032 0.000 1.027 13 S HN 0.671 8.880 8.310 0.008 0.106 0.500 14 G N 5.029 113.786 108.800 -0.072 0.000 2.273 14 G HA2 -0.200 3.792 3.960 0.052 0.000 0.162 14 G HA3 -0.200 3.838 3.960 0.130 0.000 0.162 14 G C -0.210 174.640 174.900 -0.084 0.000 1.006 14 G CA -0.045 45.052 45.100 -0.005 0.000 0.704 14 G HN 0.759 9.010 8.290 -0.066 0.000 0.487 15 M N 1.377 120.848 119.600 -0.214 0.000 3.596 15 M HA 0.043 4.436 4.480 -0.145 0.000 0.219 15 M C -0.856 175.406 176.300 -0.063 0.000 1.471 15 M CA 0.058 55.253 55.300 -0.176 0.000 1.644 15 M CB -1.991 30.468 32.600 -0.235 0.000 1.083 15 M HN -0.135 8.012 8.290 -0.237 0.000 0.579 16 T N 0.681 115.226 114.554 -0.014 0.000 3.169 16 T HA -0.083 4.261 4.350 -0.010 0.000 0.250 16 T C -1.087 173.617 174.700 0.006 0.000 1.111 16 T CA 1.194 63.294 62.100 -0.000 0.000 1.010 16 T CB 0.005 68.880 68.868 0.013 0.000 0.984 16 T HN -0.097 8.084 8.240 0.009 0.064 0.537 17 C N -2.220 117.085 119.300 0.008 0.000 3.086 17 C HA 0.198 4.662 4.460 0.007 0.000 0.311 17 C C 0.484 175.479 174.990 0.008 0.000 1.260 17 C CA -1.858 57.167 59.018 0.012 0.000 1.426 17 C CB 3.096 30.850 27.740 0.023 0.000 1.826 17 C HN -1.026 7.123 8.230 0.004 0.083 0.474 18 A N 4.523 127.347 122.820 0.006 0.000 2.032 18 A HA -0.286 4.033 4.320 -0.001 0.000 0.221 18 A C 0.579 178.173 177.584 0.016 0.000 1.165 18 A CA 2.608 54.649 52.037 0.006 0.000 0.645 18 A CB -0.223 18.780 19.000 0.005 0.000 0.807 18 A HN 0.708 8.861 8.150 0.006 0.000 0.453 19 A N -2.372 120.463 122.820 0.025 0.000 2.015 19 A HA -0.222 4.116 4.320 0.030 0.000 0.219 19 A C 1.873 179.494 177.584 0.062 0.000 1.163 19 A CA 2.693 54.752 52.037 0.036 0.000 0.646 19 A CB -0.918 18.101 19.000 0.033 0.000 0.806 19 A HN -0.408 7.726 8.150 0.022 0.030 0.448 20 C N -1.372 117.973 119.300 0.076 0.000 2.453 20 C HA -0.155 4.454 4.460 0.249 0.000 0.277 20 C C 2.498 177.537 174.990 0.081 0.000 1.262 20 C CA 3.532 62.635 59.018 0.141 0.000 1.718 20 C CB -1.035 26.761 27.740 0.093 0.000 2.031 20 C HN -0.246 7.878 8.230 0.052 0.137 0.480 21 A N 0.335 123.160 122.820 0.009 0.000 1.865 21 A HA -0.297 4.004 4.320 -0.031 0.000 0.217 21 A C 1.373 178.971 177.584 0.023 0.000 1.191 21 A CA 3.019 55.052 52.037 -0.006 0.000 0.623 21 A CB -0.696 18.293 19.000 -0.018 0.000 0.826 21 A HN -0.671 7.481 8.150 0.003 0.000 0.444 22 A N -1.265 121.572 122.820 0.029 0.000 1.873 22 A HA -0.443 3.891 4.320 0.024 0.000 0.218 22 A C 1.814 179.424 177.584 0.044 0.000 1.193 22 A CA 2.976 55.031 52.037 0.031 0.000 0.629 22 A CB -0.778 18.237 19.000 0.026 0.000 0.826 22 A HN 0.291 8.456 8.150 0.024 0.000 0.447 23 R N -3.295 117.243 120.500 0.064 0.000 2.193 23 R HA -0.265 4.104 4.340 0.049 0.000 0.229 23 R C 2.239 178.594 176.300 0.093 0.000 1.110 23 R CA 2.010 58.154 56.100 0.074 0.000 0.988 23 R CB -0.434 29.916 30.300 0.084 0.000 0.871 23 R HN -0.176 8.136 8.270 0.070 0.000 0.458 24 I N -0.288 120.347 120.570 0.108 0.000 2.233 24 I HA -0.481 3.760 4.170 0.119 0.000 0.243 24 I C 1.513 177.667 176.117 0.060 0.000 1.093 24 I CA 4.299 65.657 61.300 0.097 0.000 1.380 24 I CB -0.094 37.952 38.000 0.077 0.000 1.067 24 I HN -0.378 7.746 8.210 0.097 0.143 0.413 25 E N 0.447 120.673 120.200 0.044 0.000 2.051 25 E HA -0.461 3.911 4.350 0.037 0.000 0.192 25 E C 2.532 179.152 176.600 0.034 0.000 0.991 25 E CA 3.632 60.053 56.400 0.035 0.000 0.799 25 E CB -0.245 29.470 29.700 0.025 0.000 0.748 25 E HN -0.258 8.126 8.360 0.041 0.000 0.449 26 K N -2.943 117.476 120.400 0.032 0.000 2.362 26 K HA -0.214 4.120 4.320 0.023 0.000 0.200 26 K C 1.048 177.664 176.600 0.027 0.000 1.046 26 K CA 2.157 58.460 56.287 0.027 0.000 0.952 26 K CB -0.191 32.324 32.500 0.024 0.000 0.753 26 K HN 0.197 8.467 8.250 0.034 0.000 0.466 27 G N -2.916 105.904 108.800 0.034 0.000 2.447 27 G HA2 0.017 3.989 3.960 0.020 0.000 0.211 27 G HA3 0.017 4.087 3.960 0.037 -0.087 0.211 27 G C 1.302 176.220 174.900 0.030 0.000 1.184 27 G CA 0.721 45.839 45.100 0.030 0.000 0.813 27 G HN -0.942 7.199 8.290 0.043 0.174 0.540 28 L N 1.865 123.112 121.223 0.040 0.000 2.046 28 L HA -0.346 4.015 4.340 0.034 0.000 0.208 28 L C 1.772 178.666 176.870 0.041 0.000 1.077 28 L CA 2.661 57.526 54.840 0.043 0.000 0.747 28 L CB -0.251 41.843 42.059 0.058 0.000 0.896 28 L HN 0.313 8.571 8.230 0.046 0.000 0.432 29 K N -2.875 117.548 120.400 0.039 0.000 2.442 29 K HA -0.314 4.031 4.320 0.043 0.000 0.199 29 K C 1.307 177.923 176.600 0.027 0.000 1.044 29 K CA 2.139 58.447 56.287 0.035 0.000 0.941 29 K CB -0.440 32.078 32.500 0.029 0.000 0.759 29 K HN -0.545 7.728 8.250 0.038 0.000 0.472 30 R N -3.908 116.605 120.500 0.022 0.000 2.240 30 R HA -0.126 4.223 4.340 0.014 0.000 0.203 30 R C 0.779 177.087 176.300 0.012 0.000 1.011 30 R CA 0.363 56.472 56.100 0.015 0.000 1.007 30 R CB 0.432 30.738 30.300 0.010 0.000 0.911 30 R HN -0.730 7.375 8.270 0.023 0.179 0.468 31 M N 0.503 120.111 119.600 0.014 0.000 2.219 31 M HA 0.237 4.716 4.480 -0.001 0.000 0.353 31 M C -0.460 175.847 176.300 0.012 0.000 1.304 31 M CA -1.100 54.203 55.300 0.005 0.000 1.115 31 M CB -0.644 31.952 32.600 -0.008 0.000 1.664 31 M HN -0.229 7.966 8.290 0.020 0.107 0.459 32 P HA -0.038 4.390 4.420 0.015 0.000 0.220 32 P C 0.160 177.473 177.300 0.022 0.000 1.148 32 P CA 1.595 64.702 63.100 0.012 0.000 0.803 32 P CB -0.049 31.654 31.700 0.006 0.000 0.782 33 G N -1.881 106.932 108.800 0.022 0.000 2.880 33 G HA2 0.013 4.003 3.960 0.051 0.000 0.209 33 G HA3 0.013 3.994 3.960 0.035 0.000 0.209 33 G C -1.162 173.797 174.900 0.099 0.000 1.157 33 G CA -0.072 45.056 45.100 0.048 0.000 0.779 33 G HN -0.298 7.982 8.290 0.005 0.013 0.539 34 V N 0.116 120.082 119.914 0.087 0.000 2.567 34 V HA 0.021 4.278 4.120 0.228 0.000 0.289 34 V C -1.001 175.147 176.094 0.089 0.000 1.049 34 V CA 0.482 62.861 62.300 0.132 0.000 0.969 34 V CB 0.369 32.256 31.823 0.107 0.000 0.995 34 V HN -0.250 7.783 8.190 0.052 0.188 0.471 35 T N 4.826 119.431 114.554 0.086 0.000 3.071 35 T HA 0.107 4.482 4.350 0.042 0.000 0.239 35 T C -0.215 174.510 174.700 0.042 0.000 0.997 35 T CA 0.612 62.741 62.100 0.049 0.000 1.134 35 T CB 1.459 70.346 68.868 0.031 0.000 0.928 35 T HN 0.747 9.054 8.240 0.112 0.000 0.453 36 D N 0.592 121.020 120.400 0.047 0.000 2.661 36 D HA 0.191 4.849 4.640 0.031 0.000 0.228 36 D C -2.633 173.693 176.300 0.043 0.000 1.183 36 D CA 0.160 54.180 54.000 0.033 0.000 0.844 36 D CB 3.871 44.679 40.800 0.012 0.000 1.555 36 D HN -0.190 8.216 8.370 0.059 0.000 0.453 37 A N 0.297 123.138 122.820 0.035 0.000 2.574 37 A HA 0.757 5.290 4.320 0.038 -0.190 0.297 37 A C -2.145 175.452 177.584 0.022 0.000 1.062 37 A CA -0.899 51.159 52.037 0.036 0.000 0.686 37 A CB 3.229 22.259 19.000 0.049 0.000 1.285 37 A HN 0.252 8.418 8.150 0.027 0.000 0.403 38 N N 1.707 120.417 118.700 0.016 0.000 2.397 38 N HA 0.265 5.170 4.740 0.008 -0.160 0.291 38 N C -2.506 173.006 175.510 0.004 0.000 1.065 38 N CA 0.435 53.490 53.050 0.008 0.000 0.884 38 N CB 4.561 43.049 38.487 0.002 0.000 1.551 38 N HN 0.596 8.988 8.380 0.019 0.000 0.487 39 V N 3.873 123.786 119.914 -0.002 0.000 2.531 39 V HA 0.410 4.701 4.120 -0.012 -0.178 0.301 39 V C -2.127 173.955 176.094 -0.019 0.000 1.034 39 V CA -2.851 59.441 62.300 -0.013 0.000 0.865 39 V CB 3.245 35.055 31.823 -0.022 0.000 0.995 39 V HN 0.922 9.579 8.190 -0.000 -0.467 0.424 40 N N 9.045 127.732 118.700 -0.021 0.000 2.401 40 N HA 0.036 4.767 4.740 -0.016 0.000 0.255 40 N C -0.989 174.503 175.510 -0.030 0.000 1.110 40 N CA -0.309 52.728 53.050 -0.021 0.000 0.949 40 N CB 1.067 39.544 38.487 -0.016 0.000 1.110 40 N HN 0.290 8.657 8.380 -0.021 0.000 0.490 41 L N 5.567 126.773 121.223 -0.028 0.000 2.543 41 L HA -0.301 4.011 4.340 -0.046 0.000 0.285 41 L C 0.912 177.764 176.870 -0.029 0.000 1.236 41 L CA 1.898 56.719 54.840 -0.032 0.000 0.871 41 L CB 0.608 42.654 42.059 -0.022 0.000 1.121 41 L HN 0.165 8.382 8.230 -0.021 0.000 0.501 42 A N 3.689 126.489 122.820 -0.034 0.000 2.617 42 A HA -0.424 3.878 4.320 -0.030 0.000 0.236 42 A C 0.413 177.981 177.584 -0.027 0.000 0.514 42 A CA 2.379 54.399 52.037 -0.028 0.000 1.126 42 A CB -1.925 17.064 19.000 -0.018 0.000 1.393 42 A HN 1.006 9.130 8.150 -0.043 0.000 0.693 43 T N -0.422 114.116 114.554 -0.026 0.000 2.904 43 T HA -0.178 4.161 4.350 -0.019 0.000 0.267 43 T C 0.709 175.391 174.700 -0.030 0.000 1.059 43 T CA 2.044 64.131 62.100 -0.023 0.000 1.137 43 T CB 0.745 69.602 68.868 -0.017 0.000 0.879 43 T HN -0.239 7.891 8.240 -0.024 0.096 0.467 44 E N -4.490 115.685 120.200 -0.042 0.000 4.289 44 E HA -0.363 3.938 4.350 -0.081 0.000 0.375 44 E C -1.552 175.017 176.600 -0.052 0.000 0.624 44 E CA 1.432 57.796 56.400 -0.060 0.000 1.443 44 E CB -1.878 27.787 29.700 -0.058 0.000 1.807 44 E HN 0.098 8.432 8.360 -0.042 0.000 0.378 45 T N 2.244 116.778 114.554 -0.034 0.000 2.729 45 T HA 0.255 4.771 4.350 -0.020 -0.178 0.296 45 T C -1.000 173.689 174.700 -0.018 0.000 0.928 45 T CA 0.574 62.661 62.100 -0.021 0.000 1.045 45 T CB 0.905 69.766 68.868 -0.012 0.000 0.902 45 T HN -0.415 7.744 8.240 -0.030 0.064 0.500 46 S N 6.855 122.549 115.700 -0.011 0.000 2.462 46 S HA 0.339 4.938 4.470 -0.003 -0.131 0.294 46 S C -1.940 172.670 174.600 0.016 0.000 1.144 46 S CA -1.448 56.752 58.200 0.001 0.000 1.088 46 S CB 1.322 64.524 63.200 0.004 0.000 1.009 46 S HN 0.883 9.072 8.310 -0.008 0.116 0.484 47 N N 7.287 125.997 118.700 0.017 0.000 2.491 47 N HA 0.626 5.571 4.740 0.016 -0.196 0.274 47 N C -1.887 173.636 175.510 0.021 0.000 1.023 47 N CA -0.505 52.553 53.050 0.014 0.000 0.902 47 N CB 3.067 41.554 38.487 0.001 0.000 1.267 47 N HN 0.731 9.012 8.380 0.013 0.107 0.503 48 V N 4.221 124.154 119.914 0.032 0.000 2.789 48 V HA 0.535 4.831 4.120 0.062 -0.139 0.311 48 V C -1.930 174.152 176.094 -0.019 0.000 1.073 48 V CA -1.135 61.208 62.300 0.072 0.000 0.921 48 V CB 3.549 35.478 31.823 0.178 0.000 1.009 48 V HN 1.031 9.238 8.190 0.028 0.000 0.426 49 I N 3.807 124.367 120.570 -0.018 0.000 2.499 49 I HA 0.713 4.837 4.170 -0.439 -0.217 0.288 49 I C -1.580 174.517 176.117 -0.033 0.000 1.048 49 I CA -1.210 59.985 61.300 -0.174 0.000 1.062 49 I CB 2.778 40.716 38.000 -0.104 0.000 1.238 49 I HN 0.957 9.104 8.210 0.063 0.101 0.426 50 Y N 1.889 122.192 120.300 0.005 0.000 2.581 50 Y HA 0.611 5.253 4.550 0.005 -0.089 0.337 50 Y C -2.335 173.568 175.900 0.004 0.000 1.108 50 Y CA -2.775 55.328 58.100 0.005 0.000 1.033 50 Y CB 2.573 41.037 38.460 0.007 0.000 1.318 50 Y HN 0.929 8.757 8.280 -0.753 0.000 0.459 51 D N 2.092 122.619 120.400 0.212 0.000 2.344 51 D HA 0.406 5.292 4.640 0.105 -0.183 0.253 51 D C -0.759 175.661 176.300 0.200 0.000 1.255 51 D CA -1.376 52.714 54.000 0.150 0.000 0.894 51 D CB 1.489 42.340 40.800 0.085 0.000 1.067 51 D HN 0.458 8.852 8.370 0.205 0.099 0.492 52 P HA 0.091 4.825 4.420 0.182 -0.206 0.253 52 P C -0.960 176.387 177.300 0.078 0.000 1.281 52 P CA 0.389 63.602 63.100 0.187 0.000 0.792 52 P CB 0.278 32.111 31.700 0.221 0.000 1.193 53 A N -2.167 120.689 122.820 0.060 0.000 2.081 53 A HA -0.020 4.316 4.320 0.027 0.000 0.214 53 A C 0.628 178.223 177.584 0.018 0.000 1.158 53 A CA 1.467 53.523 52.037 0.032 0.000 0.724 53 A CB -0.170 18.848 19.000 0.029 0.000 0.826 53 A HN -0.089 7.993 8.150 0.074 0.113 0.463 54 E N -3.366 116.844 120.200 0.016 0.000 2.535 54 E HA 0.103 4.451 4.350 -0.004 0.000 0.216 54 E C -0.343 176.242 176.600 -0.024 0.000 0.845 54 E CA 0.034 56.434 56.400 0.000 0.000 1.306 54 E CB 2.722 32.427 29.700 0.008 0.000 1.291 54 E HN -0.544 7.835 8.360 0.032 0.000 0.635 55 T N 1.917 116.445 114.554 -0.043 0.000 3.186 55 T HA 0.285 4.560 4.350 -0.124 0.000 0.320 55 T C -1.250 173.278 174.700 -0.287 0.000 0.955 55 T CA 0.072 62.090 62.100 -0.136 0.000 1.030 55 T CB 1.785 70.576 68.868 -0.127 0.000 1.013 55 T HN -0.546 7.690 8.240 -0.006 0.000 0.454 56 G N 3.210 111.851 108.800 -0.266 0.000 2.552 56 G HA2 0.286 4.068 3.960 -0.297 0.000 0.318 56 G HA3 0.286 4.174 3.960 -0.119 0.000 0.318 56 G C -0.205 174.457 174.900 -0.396 0.000 1.240 56 G CA -1.634 43.292 45.100 -0.289 0.000 1.002 56 G HN -0.025 8.161 8.290 -0.173 0.000 0.493 57 T N 0.621 115.052 114.554 -0.205 0.000 2.699 57 T HA -0.476 3.774 4.350 -0.166 0.000 0.268 57 T C 2.156 176.810 174.700 -0.077 0.000 1.036 57 T CA 4.062 66.109 62.100 -0.089 0.000 1.147 57 T CB 0.103 69.036 68.868 0.108 0.000 0.862 57 T HN 0.368 8.579 8.240 -0.049 0.000 0.446 58 A N -1.359 121.430 122.820 -0.052 0.000 1.972 58 A HA -0.051 4.402 4.320 -0.003 -0.135 0.219 58 A C 1.767 179.322 177.584 -0.048 0.000 1.169 58 A CA 2.448 54.469 52.037 -0.027 0.000 0.635 58 A CB -0.760 18.234 19.000 -0.009 0.000 0.810 58 A HN 0.098 8.222 8.150 -0.044 0.000 0.446 59 A N -2.027 120.737 122.820 -0.093 0.000 2.015 59 A HA -0.223 4.063 4.320 -0.057 0.000 0.219 59 A C 1.952 179.484 177.584 -0.086 0.000 1.163 59 A CA 2.697 54.679 52.037 -0.091 0.000 0.646 59 A CB -0.724 18.203 19.000 -0.121 0.000 0.806 59 A HN -0.343 7.710 8.150 -0.126 0.021 0.448 60 I N -0.522 119.981 120.570 -0.111 0.000 2.233 60 I HA -0.436 3.709 4.170 -0.041 0.000 0.243 60 I C 1.415 177.534 176.117 0.003 0.000 1.093 60 I CA 3.361 64.631 61.300 -0.050 0.000 1.380 60 I CB -0.085 37.899 38.000 -0.028 0.000 1.067 60 I HN -0.487 7.491 8.210 -0.157 0.138 0.413 61 Q N 0.747 120.553 119.800 0.009 0.000 2.124 61 Q HA -0.375 3.991 4.340 0.043 0.000 0.202 61 Q C 1.978 177.996 176.000 0.030 0.000 0.977 61 Q CA 3.258 59.079 55.803 0.030 0.000 0.850 61 Q CB -0.456 28.302 28.738 0.033 0.000 0.901 61 Q HN -0.579 7.688 8.270 -0.004 0.000 0.429 62 E N 0.570 120.777 120.200 0.012 0.000 2.072 62 E HA -0.309 4.052 4.350 0.019 0.000 0.191 62 E C 2.129 178.734 176.600 0.009 0.000 0.985 62 E CA 2.804 59.210 56.400 0.010 0.000 0.801 62 E CB -0.049 29.649 29.700 -0.002 0.000 0.750 62 E HN -0.319 8.040 8.360 -0.001 0.000 0.452 63 K N -0.773 119.629 120.400 0.003 0.000 2.148 63 K HA -0.230 4.089 4.320 -0.002 0.000 0.204 63 K C 1.961 178.580 176.600 0.032 0.000 1.050 63 K CA 2.372 58.663 56.287 0.007 0.000 0.942 63 K CB -0.308 32.192 32.500 -0.000 0.000 0.724 63 K HN -0.285 7.961 8.250 -0.006 0.000 0.446 64 I N -1.820 118.786 120.570 0.060 0.000 2.202 64 I HA -0.399 3.867 4.170 0.161 0.000 0.242 64 I C 2.243 178.442 176.117 0.137 0.000 1.091 64 I CA 3.599 64.974 61.300 0.125 0.000 1.368 64 I CB 0.123 38.193 38.000 0.116 0.000 1.058 64 I HN -0.313 7.911 8.210 0.046 0.014 0.410 65 E N 0.283 120.532 120.200 0.082 0.000 2.130 65 E HA -0.423 3.970 4.350 0.072 0.000 0.196 65 E C 2.395 178.979 176.600 -0.025 0.000 0.998 65 E CA 3.129 59.556 56.400 0.046 0.000 0.806 65 E CB -0.624 29.102 29.700 0.043 0.000 0.738 65 E HN 0.056 8.456 8.360 0.068 0.000 0.459 66 K N -1.172 119.211 120.400 -0.028 0.000 2.520 66 K HA -0.211 4.072 4.320 -0.060 0.000 0.197 66 K C 1.602 178.130 176.600 -0.121 0.000 1.043 66 K CA 1.717 57.968 56.287 -0.059 0.000 0.944 66 K CB -0.680 31.799 32.500 -0.035 0.000 0.770 66 K HN -0.195 8.053 8.250 -0.002 0.000 0.480 67 L N -3.474 117.631 121.223 -0.197 0.000 2.418 67 L HA 0.021 4.193 4.340 -0.279 0.000 0.218 67 L C 1.231 177.772 176.870 -0.548 0.000 1.125 67 L CA 0.182 54.780 54.840 -0.403 0.000 0.835 67 L CB 0.167 41.867 42.059 -0.599 0.000 0.953 67 L HN -0.457 7.516 8.230 -0.138 0.174 0.454 68 G N -2.581 105.964 108.800 -0.426 0.000 2.141 68 G HA2 -0.288 3.529 3.960 -0.237 0.000 0.195 68 G HA3 -0.288 3.478 3.960 -0.323 0.000 0.195 68 G C -0.573 174.099 174.900 -0.380 0.000 1.012 68 G CA -0.165 44.723 45.100 -0.352 0.000 0.696 68 G HN -0.035 7.923 8.290 -0.295 0.154 0.508 69 Y N -1.040 119.150 120.300 -0.184 0.000 2.564 69 Y HA 0.106 4.510 4.550 -0.243 0.000 0.347 69 Y C -0.015 175.639 175.900 -0.410 0.000 1.284 69 Y CA -1.075 56.889 58.100 -0.228 0.000 1.449 69 Y CB 1.475 39.879 38.460 -0.093 0.000 1.606 69 Y HN -0.896 7.252 8.280 -0.219 0.000 0.594 70 H N -1.556 117.626 119.070 0.187 0.000 2.727 70 H HA 0.313 5.099 4.556 0.082 -0.181 0.330 70 H C -0.562 174.801 175.328 0.059 0.000 0.986 70 H CA -1.265 54.837 56.048 0.090 0.000 1.251 70 H CB 2.311 32.103 29.762 0.051 0.000 1.493 70 H HN 0.306 8.681 8.280 0.159 0.000 0.515 71 V N 6.121 126.132 119.914 0.161 0.000 2.446 71 V HA -0.132 4.023 4.120 0.058 0.000 0.276 71 V C -1.237 174.887 176.094 0.050 0.000 1.030 71 V CA 0.195 62.545 62.300 0.082 0.000 1.033 71 V CB 0.799 32.664 31.823 0.070 0.000 0.993 71 V HN 1.030 9.784 8.190 0.173 -0.461 0.477 72 V N 7.753 127.675 119.914 0.013 0.000 2.153 72 V HA 0.247 4.364 4.120 -0.005 0.000 0.250 72 V C -1.305 174.745 176.094 -0.074 0.000 1.334 72 V CA -1.971 60.317 62.300 -0.020 0.000 1.249 72 V CB -3.003 28.805 31.823 -0.026 0.000 1.371 72 V HN 0.216 8.408 8.190 0.004 0.000 0.498 73 T N 1.238 115.750 114.554 -0.070 0.000 2.932 73 T HA 0.753 5.158 4.350 -0.186 -0.167 0.289 73 T C -0.757 173.871 174.700 -0.121 0.000 1.039 73 T CA -2.551 59.483 62.100 -0.109 0.000 1.024 73 T CB 3.264 72.109 68.868 -0.037 0.000 1.090 73 T HN -0.185 8.004 8.240 -0.034 0.031 0.496 74 E N 0.551 120.645 120.200 -0.176 0.000 2.383 74 E HA 0.422 4.761 4.350 -0.019 0.000 0.275 74 E C -2.337 174.333 176.600 0.116 0.000 0.918 74 E CA -1.317 55.039 56.400 -0.074 0.000 0.764 74 E CB 3.335 32.935 29.700 -0.167 0.000 1.252 74 E HN 0.514 8.723 8.360 -0.252 0.000 0.449 75 K N 0.556 121.067 120.400 0.185 0.000 2.385 75 K HA 1.040 5.761 4.320 0.402 -0.159 0.248 75 K C -1.583 175.153 176.600 0.226 0.000 0.955 75 K CA -1.573 54.869 56.287 0.258 0.000 0.816 75 K CB 3.727 36.326 32.500 0.164 0.000 1.250 75 K HN 0.135 8.462 8.250 0.128 0.000 0.434 76 A N 1.067 124.023 122.820 0.226 0.000 2.593 76 A HA 0.426 4.770 4.320 0.040 0.000 0.290 76 A C -2.705 174.943 177.584 0.107 0.000 1.126 76 A CA -1.110 50.981 52.037 0.091 0.000 0.695 76 A CB 3.612 22.604 19.000 -0.014 0.000 1.290 76 A HN 0.731 9.050 8.150 0.283 0.000 0.414 77 E N -1.027 119.145 120.200 -0.048 0.000 2.191 77 E HA 0.897 5.529 4.350 0.176 -0.176 0.274 77 E C -1.200 175.292 176.600 -0.179 0.000 0.948 77 E CA -1.649 54.759 56.400 0.014 0.000 0.802 77 E CB 2.905 32.602 29.700 -0.006 0.000 1.137 77 E HN 0.317 8.591 8.360 -0.143 0.000 0.397 78 F N 1.413 121.354 119.950 -0.015 0.000 2.563 78 F HA 0.488 5.126 4.527 -0.020 -0.123 0.316 78 F C -1.384 174.412 175.800 -0.008 0.000 1.076 78 F CA -1.255 56.735 58.000 -0.017 0.000 0.921 78 F CB 4.125 43.110 39.000 -0.025 0.000 1.209 78 F HN 0.673 9.175 8.300 0.336 0.000 0.462 79 D N 1.115 121.607 120.400 0.152 0.000 2.308 79 D HA 0.455 5.132 4.640 0.063 0.000 0.242 79 D C -0.861 175.490 176.300 0.084 0.000 1.059 79 D CA -0.831 53.215 54.000 0.078 0.000 0.830 79 D CB 3.286 44.101 40.800 0.026 0.000 1.161 79 D HN 0.883 9.338 8.370 0.142 0.000 0.494 80 I N 5.874 126.477 120.570 0.055 0.000 2.905 80 I HA 0.493 4.940 4.170 0.093 -0.221 0.297 80 I C -1.137 174.968 176.117 -0.020 0.000 1.358 80 I CA -3.035 58.297 61.300 0.054 0.000 0.975 80 I CB -0.636 37.406 38.000 0.070 0.000 1.857 80 I HN 0.562 8.794 8.210 0.036 0.000 0.612 81 E N 4.509 124.703 120.200 -0.010 0.000 2.415 81 E HA -0.267 4.035 4.350 -0.081 0.000 0.260 81 E C 0.346 176.885 176.600 -0.102 0.000 1.016 81 E CA 1.408 57.777 56.400 -0.052 0.000 0.924 81 E CB 0.059 29.750 29.700 -0.014 0.000 0.961 81 E HN 0.136 8.510 8.360 0.023 0.000 0.459 82 G N 3.689 112.329 108.800 -0.267 0.000 2.316 82 G HA2 -0.359 3.409 3.960 -0.320 0.000 0.203 82 G HA3 -0.359 3.349 3.960 -0.419 0.000 0.203 82 G C -1.052 173.072 174.900 -1.294 0.000 0.999 82 G CA -0.329 44.440 45.100 -0.551 0.000 0.649 82 G HN 0.121 8.271 8.290 -0.233 0.000 0.489 83 M N 3.246 122.249 119.600 -0.994 0.000 2.227 83 M HA 0.055 4.097 4.480 -0.730 0.000 0.349 83 M C -1.020 175.103 176.300 -0.297 0.000 1.443 83 M CA 0.208 55.152 55.300 -0.592 0.000 1.110 83 M CB -0.173 32.291 32.600 -0.226 0.000 1.773 83 M HN -0.430 7.453 8.290 -0.572 0.065 0.463 84 T N 0.699 115.137 114.554 -0.193 0.000 3.041 84 T HA 0.163 4.457 4.350 -0.093 0.000 0.276 84 T C -0.059 174.631 174.700 -0.016 0.000 0.948 84 T CA -0.627 61.417 62.100 -0.094 0.000 0.885 84 T CB 1.449 70.265 68.868 -0.087 0.000 1.175 84 T HN 0.216 8.338 8.240 -0.197 0.000 0.529 85 C N 0.168 119.483 119.300 0.026 0.000 3.231 85 C HA 0.219 4.759 4.460 0.133 0.000 0.343 85 C C -0.631 174.437 174.990 0.130 0.000 1.349 85 C CA -1.044 58.029 59.018 0.092 0.000 1.209 85 C CB 1.717 29.493 27.740 0.061 0.000 1.475 85 C HN -0.679 7.555 8.230 0.007 0.000 0.460 86 A N 2.041 124.949 122.820 0.147 0.000 1.940 86 A HA -0.323 4.102 4.320 0.175 0.000 0.219 86 A C 0.929 178.549 177.584 0.061 0.000 1.176 86 A CA 3.441 55.533 52.037 0.092 0.000 0.631 86 A CB -0.172 18.785 19.000 -0.072 0.000 0.814 86 A HN 0.739 8.977 8.150 0.148 0.000 0.446 87 A N -2.659 120.192 122.820 0.052 0.000 1.969 87 A HA -0.212 4.132 4.320 0.040 0.000 0.218 87 A C 1.606 179.247 177.584 0.096 0.000 1.169 87 A CA 2.426 54.496 52.037 0.056 0.000 0.635 87 A CB -1.094 17.932 19.000 0.044 0.000 0.810 87 A HN 0.363 8.541 8.150 0.047 0.000 0.445 88 C N -1.088 118.285 119.300 0.122 0.000 2.446 88 C HA -0.249 4.390 4.460 0.298 0.000 0.277 88 C C 1.866 176.995 174.990 0.231 0.000 1.275 88 C CA 3.349 62.491 59.018 0.206 0.000 1.727 88 C CB -0.035 27.758 27.740 0.088 0.000 2.010 88 C HN -0.515 7.659 8.230 0.097 0.114 0.486 89 A N 0.586 123.497 122.820 0.151 0.000 1.851 89 A HA -0.413 3.998 4.320 0.152 0.000 0.216 89 A C 1.431 179.086 177.584 0.118 0.000 1.195 89 A CA 3.380 55.503 52.037 0.143 0.000 0.622 89 A CB -0.756 18.336 19.000 0.152 0.000 0.831 89 A HN 0.306 8.533 8.150 0.128 0.000 0.444 90 N N -1.824 116.930 118.700 0.090 0.000 2.137 90 N HA -0.376 4.394 4.740 0.051 0.000 0.190 90 N C 2.468 178.009 175.510 0.053 0.000 1.017 90 N CA 3.111 56.196 53.050 0.058 0.000 0.859 90 N CB -0.036 38.473 38.487 0.036 0.000 1.002 90 N HN 0.106 8.539 8.380 0.088 0.000 0.428 91 R N -1.195 119.348 120.500 0.071 0.000 2.083 91 R HA -0.350 3.997 4.340 0.012 0.000 0.237 91 R C 1.539 177.841 176.300 0.004 0.000 1.137 91 R CA 3.476 59.597 56.100 0.035 0.000 0.951 91 R CB 0.159 30.484 30.300 0.042 0.000 0.851 91 R HN -0.090 8.135 8.270 0.099 0.104 0.434 92 I N -7.223 113.375 120.570 0.046 0.000 2.500 92 I HA -0.133 4.011 4.170 -0.044 0.000 0.252 92 I C 1.360 177.483 176.117 0.011 0.000 1.142 92 I CA 2.233 63.541 61.300 0.012 0.000 1.451 92 I CB 0.449 38.486 38.000 0.062 0.000 1.093 92 I HN -0.803 7.486 8.210 0.131 0.000 0.430 93 E N 2.860 123.081 120.200 0.035 0.000 2.070 93 E HA -0.492 3.870 4.350 0.021 0.000 0.197 93 E C 1.912 178.519 176.600 0.012 0.000 1.004 93 E CA 3.576 59.992 56.400 0.027 0.000 0.805 93 E CB -0.112 29.614 29.700 0.043 0.000 0.744 93 E HN 0.413 8.810 8.360 0.062 0.000 0.451 94 K N -3.031 117.374 120.400 0.008 0.000 2.643 94 K HA -0.204 4.119 4.320 0.006 0.000 0.193 94 K C 0.943 177.535 176.600 -0.014 0.000 1.027 94 K CA 1.615 57.902 56.287 -0.000 0.000 1.033 94 K CB -0.290 32.210 32.500 -0.001 0.000 0.827 94 K HN -0.354 7.905 8.250 0.014 0.000 0.500 95 R N -2.181 118.306 120.500 -0.022 0.000 2.197 95 R HA 0.121 4.444 4.340 -0.028 0.000 0.188 95 R C 1.084 177.363 176.300 -0.035 0.000 1.015 95 R CA 0.522 56.602 56.100 -0.033 0.000 1.132 95 R CB 1.042 31.314 30.300 -0.048 0.000 1.134 95 R HN -0.062 7.976 8.270 -0.018 0.221 0.560 96 L N 1.244 122.441 121.223 -0.044 0.000 2.081 96 L HA -0.370 3.913 4.340 -0.095 0.000 0.212 96 L C 1.676 178.527 176.870 -0.032 0.000 1.080 96 L CA 3.217 58.020 54.840 -0.062 0.000 0.754 96 L CB -0.921 41.097 42.059 -0.068 0.000 0.893 96 L HN 0.380 8.586 8.230 -0.039 0.000 0.433 97 N N -3.489 115.209 118.700 -0.003 0.000 2.132 97 N HA -0.375 4.576 4.740 0.026 -0.196 0.191 97 N C 0.730 176.261 175.510 0.034 0.000 1.015 97 N CA 3.248 56.311 53.050 0.022 0.000 0.864 97 N CB 0.690 39.195 38.487 0.031 0.000 1.006 97 N HN 0.006 8.257 8.380 -0.002 0.128 0.430 98 K N -6.502 113.914 120.400 0.026 0.000 2.590 98 K HA 0.315 4.836 4.320 0.053 -0.169 0.218 98 K C 0.908 177.519 176.600 0.019 0.000 1.536 98 K CA -0.553 55.757 56.287 0.038 0.000 1.013 98 K CB 2.062 34.595 32.500 0.055 0.000 1.265 98 K HN -0.909 7.325 8.250 0.010 0.021 0.603 99 I N -0.650 119.917 120.570 -0.005 0.000 4.902 99 I HA -0.543 3.666 4.170 -0.024 -0.053 0.039 99 I C -0.668 175.445 176.117 -0.007 0.000 0.635 99 I CA 3.230 64.520 61.300 -0.017 0.000 0.236 99 I CB -0.638 37.341 38.000 -0.034 0.000 0.334 99 I HN 0.096 8.300 8.210 -0.010 0.000 0.151 100 E N 4.054 124.254 120.200 0.001 0.000 3.626 100 E HA 0.037 4.389 4.350 0.003 0.000 0.245 100 E C -0.610 176.003 176.600 0.023 0.000 1.236 100 E CA -0.323 56.080 56.400 0.006 0.000 1.072 100 E CB 0.202 29.900 29.700 -0.004 0.000 1.309 100 E HN -0.026 8.336 8.360 0.002 0.000 0.400 101 G N -0.152 108.671 108.800 0.039 0.000 2.321 101 G HA2 -0.191 3.967 3.960 0.053 0.000 0.174 101 G HA3 -0.191 3.810 3.960 0.067 0.000 0.174 101 G C -2.036 172.926 174.900 0.103 0.000 1.008 101 G CA 0.116 45.254 45.100 0.063 0.000 0.739 101 G HN -0.074 8.238 8.290 0.037 0.000 0.502 102 V N 0.435 120.405 119.914 0.094 0.000 2.481 102 V HA 0.102 4.345 4.120 0.205 0.000 0.286 102 V C -1.054 175.102 176.094 0.102 0.000 1.042 102 V CA -1.096 61.278 62.300 0.123 0.000 0.928 102 V CB 0.504 32.368 31.823 0.068 0.000 0.986 102 V HN -0.043 8.099 8.190 0.063 0.086 0.462 103 A N 7.564 130.453 122.820 0.114 0.000 1.903 103 A HA -0.026 4.346 4.320 0.088 0.000 0.213 103 A C -1.257 176.378 177.584 0.084 0.000 1.185 103 A CA 2.114 54.205 52.037 0.091 0.000 0.628 103 A CB 1.307 20.354 19.000 0.078 0.000 0.830 103 A HN 0.971 9.102 8.150 0.149 0.108 0.446 104 N N -5.942 112.809 118.700 0.086 0.000 2.636 104 N HA 0.517 5.481 4.740 0.067 -0.184 0.261 104 N C -2.451 173.100 175.510 0.068 0.000 1.195 104 N CA 0.095 53.188 53.050 0.071 0.000 0.902 104 N CB 3.498 42.021 38.487 0.060 0.000 1.627 104 N HN -0.231 8.212 8.380 0.104 0.000 0.491 105 A N -0.988 121.863 122.820 0.052 0.000 2.547 105 A HA 0.803 5.359 4.320 0.058 -0.201 0.279 105 A C -2.638 174.974 177.584 0.046 0.000 1.088 105 A CA -2.421 49.643 52.037 0.045 0.000 0.796 105 A CB 2.636 21.642 19.000 0.011 0.000 1.308 105 A HN 0.050 8.230 8.150 0.050 0.000 0.415 106 P HA 0.350 4.947 4.420 0.059 -0.141 0.297 106 P C -1.846 175.499 177.300 0.075 0.000 1.319 106 P CA -1.083 62.055 63.100 0.064 0.000 0.810 106 P CB 0.599 32.339 31.700 0.067 0.000 0.947 107 V N 4.760 124.723 119.914 0.082 0.000 2.439 107 V HA -0.052 4.117 4.120 0.081 0.000 0.282 107 V C -0.340 175.830 176.094 0.127 0.000 1.039 107 V CA -0.642 61.713 62.300 0.092 0.000 0.913 107 V CB 0.833 32.709 31.823 0.088 0.000 0.983 107 V HN 0.626 9.310 8.190 0.079 -0.446 0.460 108 N N 5.736 124.496 118.700 0.101 0.000 2.520 108 N HA 0.022 4.856 4.740 0.156 0.000 0.273 108 N C 0.271 175.839 175.510 0.095 0.000 1.155 108 N CA 0.169 53.270 53.050 0.085 0.000 0.967 108 N CB 1.929 40.410 38.487 -0.009 0.000 1.092 108 N HN 0.134 8.559 8.380 0.076 0.000 0.457 109 F N -1.167 118.788 119.950 0.008 0.000 2.727 109 F HA 0.402 4.929 4.527 0.000 0.000 0.302 109 F C -1.445 174.351 175.800 -0.007 0.000 1.097 109 F CA -1.028 56.974 58.000 0.002 0.000 1.330 109 F CB -0.293 38.711 39.000 0.007 0.000 1.084 109 F HN 0.119 8.480 8.300 0.102 0.000 0.578 110 A N -0.799 121.739 122.820 -0.470 0.000 1.999 110 A HA 0.229 4.435 4.320 -0.191 0.000 0.190 110 A C -0.020 177.435 177.584 -0.216 0.000 1.737 110 A CA 0.625 52.455 52.037 -0.345 0.000 1.257 110 A CB 1.719 20.407 19.000 -0.521 0.000 1.401 110 A HN -0.074 8.065 8.150 -0.525 -0.305 0.430 111 L N -2.340 118.757 121.223 -0.210 0.000 2.591 111 L HA 0.132 4.405 4.340 -0.111 0.000 0.228 111 L C -0.099 176.725 176.870 -0.076 0.000 1.133 111 L CA 0.162 54.927 54.840 -0.124 0.000 0.880 111 L CB -0.331 41.661 42.059 -0.112 0.000 1.033 111 L HN -0.079 8.362 8.230 -0.287 -0.384 0.450 112 E N -4.985 115.172 120.200 -0.070 0.000 2.476 112 E HA -0.423 3.901 4.350 -0.044 0.000 0.251 112 E C -1.624 174.970 176.600 -0.010 0.000 1.130 112 E CA 0.748 57.121 56.400 -0.045 0.000 0.736 112 E CB -2.392 27.273 29.700 -0.059 0.000 1.298 112 E HN 0.493 8.721 8.360 -0.094 0.076 0.400 113 T N -8.088 106.471 114.554 0.008 0.000 2.864 113 T HA 0.918 5.455 4.350 0.062 -0.149 0.299 113 T C -2.446 172.292 174.700 0.064 0.000 1.166 113 T CA -2.484 59.641 62.100 0.041 0.000 1.007 113 T CB 4.315 73.198 68.868 0.024 0.000 1.219 113 T HN -0.876 7.344 8.240 -0.006 0.017 0.506 114 V N 0.311 120.287 119.914 0.103 0.000 2.808 114 V HA 0.412 4.582 4.120 0.084 0.000 0.308 114 V C -2.375 173.806 176.094 0.144 0.000 1.099 114 V CA -2.824 59.539 62.300 0.105 0.000 0.920 114 V CB 3.318 35.189 31.823 0.080 0.000 1.014 114 V HN 0.719 8.991 8.190 0.136 0.000 0.425 115 T N 9.697 124.320 114.554 0.114 0.000 2.729 115 T HA 0.185 4.743 4.350 0.151 -0.118 0.296 115 T C -1.235 173.544 174.700 0.132 0.000 0.928 115 T CA 1.034 63.210 62.100 0.127 0.000 1.045 115 T CB 0.089 69.012 68.868 0.091 0.000 0.902 115 T HN 0.033 8.328 8.240 0.091 0.000 0.500 116 V N 7.994 128.019 119.914 0.184 0.000 2.357 116 V HA 0.242 4.410 4.120 0.080 0.000 0.284 116 V C -2.342 173.880 176.094 0.213 0.000 1.018 116 V CA -0.786 61.595 62.300 0.134 0.000 0.841 116 V CB 1.458 33.290 31.823 0.015 0.000 0.991 116 V HN 1.101 9.444 8.190 0.255 0.000 0.437 117 E N 8.804 129.123 120.200 0.198 0.000 2.145 117 E HA 0.758 5.460 4.350 0.306 -0.168 0.270 117 E C -1.722 175.046 176.600 0.280 0.000 0.906 117 E CA -2.081 54.463 56.400 0.239 0.000 0.761 117 E CB 2.582 32.365 29.700 0.139 0.000 1.116 117 E HN 0.752 9.196 8.360 0.141 0.000 0.408 118 Y N 3.953 124.285 120.300 0.054 0.000 2.689 118 Y HA 0.392 5.045 4.550 0.035 -0.082 0.333 118 Y C -3.079 172.846 175.900 0.042 0.000 1.190 118 Y CA -2.699 55.427 58.100 0.043 0.000 1.063 118 Y CB 2.222 40.708 38.460 0.043 0.000 1.294 118 Y HN 0.975 9.476 8.280 0.369 0.000 0.466 119 N N 1.220 119.812 118.700 -0.179 0.000 2.439 119 N HA 0.552 5.233 4.740 -0.335 -0.142 0.249 119 N C -1.310 174.001 175.510 -0.332 0.000 1.003 119 N CA -2.667 50.220 53.050 -0.271 0.000 0.942 119 N CB 1.288 39.728 38.487 -0.077 0.000 1.115 119 N HN -0.244 8.184 8.380 0.081 0.000 0.505 120 P HA 0.201 4.658 4.420 0.063 0.000 0.226 120 P C -1.393 175.883 177.300 -0.039 0.000 1.783 120 P CA 0.140 63.125 63.100 -0.191 0.000 0.980 120 P CB -1.114 30.457 31.700 -0.215 0.000 1.967 121 K N -0.544 119.856 120.400 0.001 0.000 2.665 121 K HA 0.123 4.444 4.320 0.001 0.000 0.197 121 K C 0.626 177.242 176.600 0.027 0.000 1.463 121 K CA 0.662 56.952 56.287 0.004 0.000 1.107 121 K CB 1.985 34.474 32.500 -0.018 0.000 1.584 121 K HN 0.158 8.358 8.250 0.025 0.065 0.558 122 E N -2.870 117.358 120.200 0.046 0.000 2.702 122 E HA 0.129 4.498 4.350 0.032 0.000 0.225 122 E C -0.958 175.673 176.600 0.052 0.000 0.942 122 E CA 0.252 56.676 56.400 0.040 0.000 1.210 122 E CB 1.932 31.648 29.700 0.027 0.000 1.143 122 E HN 0.070 8.466 8.360 0.059 0.000 0.544 123 A N -0.393 122.475 122.820 0.081 0.000 2.552 123 A HA 0.303 4.651 4.320 0.048 0.000 0.288 123 A C -2.458 175.182 177.584 0.094 0.000 1.193 123 A CA -0.488 51.592 52.037 0.071 0.000 0.713 123 A CB 2.382 21.418 19.000 0.059 0.000 1.305 123 A HN -0.329 7.888 8.150 0.111 0.000 0.424 124 S N -2.983 112.752 115.700 0.059 0.000 2.757 124 S HA 0.360 4.885 4.470 0.091 0.000 0.285 124 S C 0.335 174.950 174.600 0.024 0.000 1.196 124 S CA -1.119 57.118 58.200 0.062 0.000 0.856 124 S CB 1.686 64.929 63.200 0.071 0.000 1.212 124 S HN 0.001 8.670 8.310 0.034 -0.339 0.516 125 V N 3.822 123.763 119.914 0.045 0.000 2.568 125 V HA -0.334 3.822 4.120 0.061 0.000 0.253 125 V C 1.511 177.625 176.094 0.033 0.000 1.072 125 V CA 2.645 64.981 62.300 0.060 0.000 1.084 125 V CB -0.051 31.829 31.823 0.095 0.000 0.676 125 V HN 0.391 8.619 8.190 0.063 0.000 0.469 126 S N 0.616 116.330 115.700 0.023 0.000 2.359 126 S HA -0.348 4.130 4.470 0.015 0.000 0.224 126 S C 2.042 176.639 174.600 -0.005 0.000 1.035 126 S CA 3.512 61.719 58.200 0.012 0.000 1.018 126 S CB -0.621 62.587 63.200 0.013 0.000 0.876 126 S HN 0.151 8.445 8.310 0.028 0.033 0.448 127 D N 1.919 122.312 120.400 -0.013 0.000 2.149 127 D HA -0.121 4.505 4.640 -0.023 0.000 0.201 127 D C 2.467 178.733 176.300 -0.057 0.000 0.972 127 D CA 3.009 56.992 54.000 -0.028 0.000 0.835 127 D CB -0.154 40.634 40.800 -0.020 0.000 0.966 127 D HN -0.371 7.899 8.370 -0.005 0.097 0.476 128 L N -0.182 120.990 121.223 -0.085 0.000 2.017 128 L HA -0.412 3.823 4.340 -0.176 0.000 0.208 128 L C 2.094 178.905 176.870 -0.099 0.000 1.073 128 L CA 2.966 57.714 54.840 -0.153 0.000 0.745 128 L CB -0.540 41.358 42.059 -0.267 0.000 0.894 128 L HN -0.478 7.712 8.230 -0.066 0.000 0.432 129 K N -0.853 119.523 120.400 -0.040 0.000 2.001 129 K HA -0.438 3.882 4.320 0.000 0.000 0.214 129 K C 2.449 179.034 176.600 -0.025 0.000 1.050 129 K CA 3.559 59.839 56.287 -0.011 0.000 0.934 129 K CB -0.346 32.161 32.500 0.011 0.000 0.718 129 K HN -0.081 8.155 8.250 -0.024 0.000 0.443 130 E N -1.744 118.439 120.200 -0.028 0.000 2.153 130 E HA -0.282 4.052 4.350 -0.026 0.000 0.194 130 E C 2.511 179.084 176.600 -0.046 0.000 0.988 130 E CA 2.642 59.023 56.400 -0.031 0.000 0.811 130 E CB -0.248 29.438 29.700 -0.025 0.000 0.746 130 E HN -0.030 8.316 8.360 -0.023 0.000 0.466 131 A N -1.510 121.275 122.820 -0.058 0.000 1.969 131 A HA -0.142 4.140 4.320 -0.063 0.000 0.218 131 A C 1.564 179.100 177.584 -0.081 0.000 1.169 131 A CA 2.822 54.817 52.037 -0.070 0.000 0.635 131 A CB -0.347 18.605 19.000 -0.080 0.000 0.810 131 A HN 0.010 8.124 8.150 -0.060 0.000 0.445 132 V N -2.227 117.643 119.914 -0.074 0.000 2.599 132 V HA -0.220 3.838 4.120 -0.104 0.000 0.245 132 V C 1.378 177.418 176.094 -0.090 0.000 1.046 132 V CA 3.091 65.346 62.300 -0.075 0.000 1.065 132 V CB 0.298 32.109 31.823 -0.021 0.000 0.703 132 V HN -0.658 7.396 8.190 -0.066 0.097 0.464 133 D N 0.657 121.023 120.400 -0.056 0.000 2.149 133 D HA -0.312 4.308 4.640 -0.032 0.000 0.198 133 D C 1.824 178.078 176.300 -0.076 0.000 0.990 133 D CA 3.053 57.024 54.000 -0.048 0.000 0.839 133 D CB 0.110 40.894 40.800 -0.027 0.000 0.948 133 D HN 0.236 8.580 8.370 -0.043 0.000 0.460 134 K N -1.149 119.200 120.400 -0.085 0.000 2.152 134 K HA -0.208 4.069 4.320 -0.071 0.000 0.206 134 K C 1.497 178.016 176.600 -0.136 0.000 1.048 134 K CA 2.046 58.278 56.287 -0.091 0.000 0.933 134 K CB -0.261 32.192 32.500 -0.078 0.000 0.721 134 K HN -0.737 7.452 8.250 -0.076 0.015 0.447 135 L N -4.717 116.376 121.223 -0.217 0.000 2.307 135 L HA 0.083 4.260 4.340 -0.270 0.000 0.211 135 L C 1.166 177.776 176.870 -0.434 0.000 1.099 135 L CA 0.173 54.794 54.840 -0.364 0.000 0.816 135 L CB 0.540 42.272 42.059 -0.546 0.000 0.952 135 L HN -0.579 7.403 8.230 -0.208 0.123 0.455 136 G N -4.654 103.965 108.800 -0.301 0.000 2.184 136 G HA2 -0.340 3.675 3.960 -0.056 0.000 0.206 136 G HA3 -0.340 3.572 3.960 -0.081 0.000 0.206 136 G C 0.174 175.108 174.900 0.056 0.000 0.995 136 G CA -0.117 44.914 45.100 -0.115 0.000 0.651 136 G HN -0.346 7.704 8.290 -0.241 0.095 0.511 137 Y N -0.165 120.137 120.300 0.003 0.000 2.675 137 Y HA 0.111 4.666 4.550 0.008 0.000 0.446 137 Y C -0.172 175.733 175.900 0.008 0.000 1.418 137 Y CA -1.918 56.186 58.100 0.007 0.000 1.932 137 Y CB 1.033 39.498 38.460 0.008 0.000 1.777 137 Y HN -0.882 7.238 8.280 -0.266 0.000 0.650 138 K N -4.659 115.862 120.400 0.201 0.000 2.495 138 K HA 0.303 4.679 4.320 0.093 0.000 0.268 138 K C -1.852 174.817 176.600 0.116 0.000 1.008 138 K CA -1.253 55.103 56.287 0.116 0.000 0.882 138 K CB 2.285 34.834 32.500 0.082 0.000 1.443 138 K HN -0.289 8.102 8.250 0.234 0.000 0.447 139 L N 0.373 121.657 121.223 0.102 0.000 2.356 139 L HA 0.641 5.247 4.340 0.159 -0.171 0.277 139 L C -0.961 175.981 176.870 0.119 0.000 0.996 139 L CA -1.345 53.580 54.840 0.142 0.000 0.822 139 L CB 2.162 44.323 42.059 0.170 0.000 1.256 139 L HN 0.078 8.358 8.230 0.084 0.000 0.413 140 K N 0.013 120.476 120.400 0.105 0.000 2.328 140 K HA 0.552 4.899 4.320 0.044 0.000 0.246 140 K C -1.767 174.830 176.600 -0.004 0.000 0.955 140 K CA -3.420 52.896 56.287 0.047 0.000 0.817 140 K CB 3.194 35.706 32.500 0.020 0.000 1.208 140 K HN 0.274 8.596 8.250 0.120 0.000 0.432 141 L N 0.704 121.869 121.223 -0.097 0.000 2.309 141 L HA 0.248 4.293 4.340 -0.492 0.000 0.282 141 L C -0.182 176.556 176.870 -0.222 0.000 1.036 141 L CA -0.977 53.687 54.840 -0.293 0.000 0.806 141 L CB 1.478 43.341 42.059 -0.326 0.000 1.220 141 L HN 0.475 8.566 8.230 -0.065 0.100 0.429 142 K N 3.677 123.916 120.400 -0.268 0.000 2.262 142 K HA 0.001 4.256 4.320 -0.109 0.000 0.288 142 K C 0.931 177.456 176.600 -0.126 0.000 1.090 142 K CA -0.540 55.654 56.287 -0.155 0.000 0.918 142 K CB -0.719 31.699 32.500 -0.137 0.000 1.139 142 K HN -0.241 7.751 8.250 -0.430 0.000 0.462 143 G N 8.179 116.926 108.800 -0.089 0.000 2.708 143 G HA2 -0.391 3.536 3.960 -0.054 0.000 0.229 143 G HA3 -0.391 3.529 3.960 -0.067 0.000 0.229 143 G C 0.255 175.110 174.900 -0.076 0.000 1.236 143 G CA 1.643 46.701 45.100 -0.071 0.000 0.749 143 G HN 0.072 8.315 8.290 -0.078 0.000 0.515 144 E N 1.910 122.044 120.200 -0.110 0.000 2.481 144 E HA -0.030 4.280 4.350 -0.066 0.000 0.195 144 E C -0.380 176.172 176.600 -0.079 0.000 1.047 144 E CA 0.038 56.381 56.400 -0.096 0.000 0.867 144 E CB 0.747 30.380 29.700 -0.112 0.000 0.858 144 E HN -0.383 7.799 8.360 -0.148 0.089 0.513 145 Q N -0.173 119.579 119.800 -0.080 0.000 2.795 145 Q HA 0.122 4.441 4.340 -0.035 0.000 0.220 145 Q C -1.601 174.375 176.000 -0.041 0.000 0.795 145 Q CA 0.302 56.077 55.803 -0.047 0.000 0.875 145 Q CB 1.573 30.292 28.738 -0.032 0.000 1.467 145 Q HN -0.309 7.768 8.270 -0.098 0.135 0.449 146 D N 2.847 123.227 120.400 -0.032 0.000 2.235 146 D HA -0.313 4.315 4.640 -0.020 0.000 0.173 146 D C -0.612 175.671 176.300 -0.028 0.000 1.522 146 D CA 2.039 56.025 54.000 -0.023 0.000 1.559 146 D CB 0.183 40.975 40.800 -0.014 0.000 1.362 146 D HN 0.621 8.972 8.370 -0.031 0.000 0.511 147 S N 0.000 115.676 115.700 -0.041 0.000 2.498 147 S HA 0.000 4.631 4.470 -0.065 -0.200 0.327 147 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 147 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 147 S HN 0.000 8.150 8.310 -0.050 0.130 0.517