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 3k0q_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILTMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 4.147 4.120 0.044 0.000 0.244 2 V C 0.000 176.127 176.094 0.055 0.000 1.182 2 V CA 0.000 62.326 62.300 0.043 0.000 1.235 2 V CB 0.000 31.848 31.823 0.041 0.000 1.184 3 N N 2.016 120.759 118.700 0.072 0.000 2.454 3 N HA 0.224 5.018 4.740 0.090 0.000 0.260 3 N C -1.411 174.139 175.510 0.067 0.000 1.218 3 N CA -0.492 52.610 53.050 0.087 0.000 0.904 3 N CB -0.466 38.102 38.487 0.134 0.000 1.065 3 N HN 0.081 8.506 8.380 0.074 0.000 0.462 4 P HA 0.046 4.502 4.420 0.059 0.000 0.274 4 P C -1.098 176.238 177.300 0.060 0.000 1.231 4 P CA -0.407 62.729 63.100 0.061 0.000 0.790 4 P CB 0.866 32.606 31.700 0.067 0.000 0.951 5 T N 2.030 116.630 114.554 0.077 0.000 2.807 5 T HA 0.792 5.424 4.350 0.083 -0.233 0.279 5 T C -0.586 174.199 174.700 0.142 0.000 0.993 5 T CA -1.016 61.140 62.100 0.094 0.000 0.970 5 T CB 2.000 70.917 68.868 0.082 0.000 0.950 5 T HN -0.061 8.108 8.240 0.078 0.118 0.441 6 V N 0.763 120.790 119.914 0.188 0.000 3.126 6 V HA 0.946 5.261 4.120 0.187 -0.083 0.314 6 V C -2.701 173.547 176.094 0.256 0.000 1.138 6 V CA -3.442 58.976 62.300 0.196 0.000 1.034 6 V CB 3.685 35.608 31.823 0.166 0.000 1.075 6 V HN -0.048 8.267 8.190 0.208 0.000 0.442 7 F N -5.109 114.942 119.950 0.167 0.000 2.603 7 F HA 0.973 5.645 4.527 0.000 -0.145 0.317 7 F C -2.253 173.742 175.800 0.325 0.000 1.066 7 F CA -3.249 54.821 58.000 0.117 0.000 0.941 7 F CB 3.576 42.626 39.000 0.083 0.000 1.291 7 F HN 0.179 8.365 8.300 -0.191 0.000 0.472 8 F N -2.139 118.037 119.950 0.376 0.000 2.540 8 F HA 0.590 5.364 4.527 0.170 -0.146 0.317 8 F C -0.959 175.076 175.800 0.392 0.000 1.104 8 F CA -3.715 54.476 58.000 0.318 0.000 0.913 8 F CB 2.825 42.046 39.000 0.369 0.000 1.170 8 F HN 0.398 8.915 8.300 0.361 0.000 0.450 9 D N 2.822 123.568 120.400 0.576 0.000 2.274 9 D HA 0.401 5.365 4.640 0.317 -0.134 0.239 9 D C -0.892 175.580 176.300 0.287 0.000 1.104 9 D CA -0.211 54.009 54.000 0.366 0.000 0.840 9 D CB 1.404 42.384 40.800 0.299 0.000 1.100 9 D HN 0.302 9.005 8.370 0.555 0.000 0.477 10 I N 2.490 123.202 120.570 0.235 0.000 2.440 10 I HA 0.597 5.096 4.170 0.223 -0.195 0.294 10 I C -1.132 175.062 176.117 0.128 0.000 0.995 10 I CA -2.156 59.261 61.300 0.194 0.000 1.306 10 I CB 0.783 38.883 38.000 0.167 0.000 1.407 10 I HN 0.401 8.738 8.210 0.212 0.000 0.501 11 A N 5.407 128.292 122.820 0.108 0.000 2.413 11 A HA 0.728 5.221 4.320 0.056 -0.139 0.307 11 A C -2.095 175.503 177.584 0.023 0.000 1.087 11 A CA -2.066 50.007 52.037 0.061 0.000 0.750 11 A CB 3.926 22.957 19.000 0.051 0.000 1.296 11 A HN 0.396 8.621 8.150 0.124 0.000 0.423 12 V N 1.118 121.012 119.914 -0.033 0.000 2.378 12 V HA 0.339 4.521 4.120 -0.164 -0.161 0.288 12 V C -0.046 175.963 176.094 -0.142 0.000 1.016 12 V CA -1.338 60.872 62.300 -0.150 0.000 0.840 12 V CB 2.042 33.710 31.823 -0.259 0.000 0.994 12 V HN 0.056 8.233 8.190 -0.021 0.000 0.431 13 D N 10.174 130.495 120.400 -0.131 0.000 2.737 13 D HA -0.399 4.198 4.640 -0.071 0.000 0.233 13 D C 0.189 176.460 176.300 -0.049 0.000 1.155 13 D CA 1.540 55.487 54.000 -0.088 0.000 0.667 13 D CB -1.726 39.011 40.800 -0.106 0.000 1.060 13 D HN 0.837 9.126 8.370 -0.136 0.000 0.427 14 G N -6.075 102.708 108.800 -0.029 0.000 2.176 14 G HA2 -0.498 3.464 3.960 0.002 0.000 0.253 14 G HA3 -0.498 3.457 3.960 -0.010 0.000 0.253 14 G C -0.530 174.369 174.900 -0.002 0.000 0.979 14 G CA 0.044 45.139 45.100 -0.008 0.000 0.641 14 G HN 0.333 8.589 8.290 -0.026 0.018 0.530 15 E N 1.686 121.879 120.200 -0.011 0.000 2.134 15 E HA 0.466 4.820 4.350 0.006 0.000 0.278 15 E C -2.172 174.438 176.600 0.017 0.000 0.959 15 E CA -3.423 52.977 56.400 0.001 0.000 0.783 15 E CB 0.248 29.943 29.700 -0.008 0.000 1.095 15 E HN -0.466 7.700 8.360 -0.027 0.178 0.399 16 P HA -0.116 4.450 4.420 0.054 -0.114 0.264 16 P C -1.299 176.030 177.300 0.048 0.000 1.183 16 P CA 0.706 63.832 63.100 0.044 0.000 0.763 16 P CB 0.532 32.255 31.700 0.040 0.000 0.807 17 L N 3.874 125.135 121.223 0.063 0.000 2.453 17 L HA 0.398 4.780 4.340 0.070 0.000 0.190 17 L C -0.349 176.557 176.870 0.060 0.000 1.093 17 L CA -0.274 54.609 54.840 0.071 0.000 0.834 17 L CB 1.712 43.827 42.059 0.093 0.000 1.090 17 L HN 0.633 8.906 8.230 0.073 0.000 0.489 18 G N -3.810 105.031 108.800 0.067 0.000 2.324 18 G HA2 -0.106 3.878 3.960 0.041 0.000 0.293 18 G HA3 -0.106 3.877 3.960 0.039 0.000 0.293 18 G C -3.451 171.495 174.900 0.076 0.000 1.297 18 G CA -0.335 44.796 45.100 0.052 0.000 0.853 18 G HN -0.988 7.352 8.290 0.083 0.000 0.535 19 R N 0.701 121.231 120.500 0.050 0.000 2.514 19 R HA 0.763 5.368 4.340 0.151 -0.174 0.301 19 R C -1.009 175.300 176.300 0.015 0.000 0.962 19 R CA -1.201 54.944 56.100 0.075 0.000 0.882 19 R CB 2.491 32.807 30.300 0.027 0.000 1.143 19 R HN 0.094 8.377 8.270 0.022 0.000 0.452 20 V N 6.916 126.839 119.914 0.016 0.000 2.513 20 V HA 0.517 4.647 4.120 -0.219 -0.142 0.299 20 V C -1.509 174.366 176.094 -0.365 0.000 1.035 20 V CA -1.287 60.883 62.300 -0.217 0.000 0.889 20 V CB 2.059 33.707 31.823 -0.291 0.000 0.988 20 V HN 0.271 8.532 8.190 0.119 0.000 0.440 21 S N 3.644 119.056 115.700 -0.481 0.000 2.599 21 S HA 0.812 5.190 4.470 -0.331 -0.106 0.294 21 S C -1.093 173.139 174.600 -0.612 0.000 1.094 21 S CA -1.969 55.994 58.200 -0.395 0.000 0.931 21 S CB 3.395 66.543 63.200 -0.087 0.000 1.093 21 S HN 0.562 8.611 8.310 -0.435 0.000 0.488 22 F N -1.675 118.205 119.950 -0.117 0.000 2.578 22 F HA 0.567 5.108 4.527 -0.217 -0.144 0.311 22 F C -1.404 174.283 175.800 -0.189 0.000 1.094 22 F CA -1.142 56.733 58.000 -0.208 0.000 0.923 22 F CB 4.839 43.647 39.000 -0.319 0.000 1.230 22 F HN 0.406 8.728 8.300 0.037 0.000 0.450 23 E N 2.146 122.307 120.200 -0.065 0.000 2.200 23 E HA 0.514 4.986 4.350 -0.055 -0.155 0.283 23 E C -1.231 175.124 176.600 -0.409 0.000 1.015 23 E CA -1.671 54.642 56.400 -0.145 0.000 0.819 23 E CB 2.399 32.048 29.700 -0.086 0.000 1.081 23 E HN 0.135 8.435 8.360 -0.099 0.000 0.397 24 L N 5.078 126.145 121.223 -0.260 0.000 2.275 24 L HA 0.211 4.359 4.340 -0.513 -0.116 0.288 24 L C -0.051 176.732 176.870 -0.145 0.000 1.046 24 L CA -1.287 53.380 54.840 -0.290 0.000 0.805 24 L CB 0.883 42.925 42.059 -0.028 0.000 1.193 24 L HN 0.546 8.710 8.230 -0.110 0.000 0.426 25 F N 3.110 123.078 119.950 0.031 0.000 2.640 25 F HA 0.241 4.777 4.527 0.015 0.000 0.354 25 F C -0.014 175.814 175.800 0.046 0.000 1.213 25 F CA -2.426 55.589 58.000 0.025 0.000 1.314 25 F CB -2.630 36.373 39.000 0.005 0.000 1.679 25 F HN 0.415 8.553 8.300 -0.270 0.000 0.622 26 A N 3.084 126.019 122.820 0.193 0.000 2.067 26 A HA -0.214 4.181 4.320 0.126 0.000 0.219 26 A C 0.454 178.104 177.584 0.110 0.000 1.158 26 A CA 2.367 54.481 52.037 0.129 0.000 0.661 26 A CB -0.364 18.691 19.000 0.091 0.000 0.801 26 A HN -0.134 8.145 8.150 0.167 -0.029 0.452 27 D N -4.217 116.256 120.400 0.122 0.000 2.312 27 D HA -0.135 4.539 4.640 0.057 0.000 0.211 27 D C 0.911 177.243 176.300 0.054 0.000 0.964 27 D CA 2.038 56.081 54.000 0.072 0.000 0.877 27 D CB -0.202 40.632 40.800 0.056 0.000 0.924 27 D HN -0.359 8.215 8.370 0.162 -0.107 0.515 28 K N -2.879 117.570 120.400 0.081 0.000 2.504 28 K HA 0.211 4.547 4.320 0.026 0.000 0.203 28 K C 0.447 177.087 176.600 0.066 0.000 1.350 28 K CA 0.547 56.863 56.287 0.049 0.000 0.953 28 K CB 3.313 35.816 32.500 0.005 0.000 1.243 28 K HN -0.586 7.601 8.250 0.133 0.143 0.534 29 V N -3.602 116.383 119.914 0.118 0.000 2.326 29 V HA 0.613 4.769 4.120 0.060 0.000 0.254 29 V C -2.586 173.563 176.094 0.092 0.000 1.022 29 V CA -3.535 58.826 62.300 0.101 0.000 1.074 29 V CB -0.016 31.896 31.823 0.147 0.000 1.305 29 V HN -0.019 8.271 8.190 0.166 0.000 0.506 30 P HA -0.334 4.190 4.420 0.060 -0.068 0.214 30 P C 1.091 178.413 177.300 0.037 0.000 1.169 30 P CA 3.662 66.789 63.100 0.046 0.000 0.908 30 P CB 0.078 31.789 31.700 0.018 0.000 0.791 31 K N -3.386 117.015 120.400 0.002 0.000 2.057 31 K HA -0.310 3.988 4.320 -0.037 0.000 0.207 31 K C 2.891 179.496 176.600 0.008 0.000 1.049 31 K CA 3.086 59.343 56.287 -0.050 0.000 0.931 31 K CB -0.205 32.185 32.500 -0.184 0.000 0.714 31 K HN -0.222 8.381 8.250 -0.008 -0.358 0.440 32 T N 1.537 116.139 114.554 0.080 0.000 2.851 32 T HA -0.363 4.112 4.350 0.208 0.000 0.262 32 T C 1.300 175.976 174.700 -0.040 0.000 1.043 32 T CA 4.523 66.679 62.100 0.094 0.000 1.140 32 T CB -0.003 68.913 68.868 0.081 0.000 0.872 32 T HN -0.108 8.513 8.240 0.085 -0.330 0.446 33 A N 2.160 125.019 122.820 0.066 0.000 1.873 33 A HA -0.373 4.065 4.320 0.197 0.000 0.218 33 A C 1.580 179.227 177.584 0.105 0.000 1.193 33 A CA 3.362 55.476 52.037 0.128 0.000 0.629 33 A CB -0.823 18.257 19.000 0.134 0.000 0.826 33 A HN 0.090 8.299 8.150 0.098 0.000 0.447 34 E N -1.976 118.263 120.200 0.064 0.000 2.118 34 E HA -0.379 3.989 4.350 0.029 0.000 0.195 34 E C 2.064 178.644 176.600 -0.033 0.000 0.992 34 E CA 2.597 59.015 56.400 0.029 0.000 0.804 34 E CB -0.282 29.445 29.700 0.045 0.000 0.741 34 E HN -0.032 8.366 8.360 0.063 0.000 0.458 35 N N -0.415 118.251 118.700 -0.056 0.000 2.058 35 N HA -0.284 4.248 4.740 -0.346 0.000 0.191 35 N C 1.874 177.342 175.510 -0.070 0.000 1.037 35 N CA 3.078 56.019 53.050 -0.180 0.000 0.848 35 N CB -0.078 38.308 38.487 -0.168 0.000 1.021 35 N HN -0.782 7.574 8.380 -0.016 0.015 0.422 36 F N 1.428 121.312 119.950 -0.109 0.000 2.102 36 F HA -0.338 4.233 4.527 0.073 0.000 0.298 36 F C 1.715 177.510 175.800 -0.008 0.000 1.105 36 F CA 3.550 61.554 58.000 0.007 0.000 1.239 36 F CB 0.299 39.345 39.000 0.076 0.000 0.991 36 F HN -0.783 7.629 8.300 0.187 0.000 0.474 37 R N -0.770 119.838 120.500 0.180 0.000 2.097 37 R HA -0.562 3.835 4.340 0.096 0.000 0.236 37 R C 1.971 178.198 176.300 -0.122 0.000 1.135 37 R CA 3.681 59.812 56.100 0.051 0.000 0.934 37 R CB -0.095 30.241 30.300 0.060 0.000 0.846 37 R HN -0.082 8.333 8.270 0.241 0.000 0.431 38 A N -1.837 120.877 122.820 -0.178 0.000 1.940 38 A HA -0.198 3.974 4.320 -0.246 0.000 0.219 38 A C 2.369 179.697 177.584 -0.427 0.000 1.176 38 A CA 2.843 54.710 52.037 -0.284 0.000 0.631 38 A CB -0.498 18.314 19.000 -0.313 0.000 0.814 38 A HN -0.194 7.868 8.150 -0.147 0.000 0.446 39 L N -2.763 118.145 121.223 -0.525 0.000 2.156 39 L HA -0.210 3.651 4.340 -0.798 0.000 0.208 39 L C 2.723 179.144 176.870 -0.747 0.000 1.095 39 L CA 2.348 56.690 54.840 -0.831 0.000 0.770 39 L CB -0.297 41.006 42.059 -1.260 0.000 0.914 39 L HN -0.176 7.677 8.230 -0.457 0.103 0.439 40 S N -1.110 114.302 115.700 -0.480 0.000 2.406 40 S HA -0.149 4.270 4.470 -0.085 0.000 0.228 40 S C 1.747 176.214 174.600 -0.222 0.000 1.020 40 S CA 3.299 61.376 58.200 -0.206 0.000 0.965 40 S CB -0.136 63.012 63.200 -0.087 0.000 0.798 40 S HN -0.116 7.822 8.310 -0.439 0.109 0.488 41 T N -4.738 109.674 114.554 -0.235 0.000 3.054 41 T HA 0.025 4.276 4.350 -0.164 0.000 0.259 41 T C 1.527 176.093 174.700 -0.224 0.000 1.092 41 T CA 1.148 63.134 62.100 -0.190 0.000 1.121 41 T CB 0.701 69.482 68.868 -0.144 0.000 0.912 41 T HN -0.543 7.545 8.240 -0.253 0.000 0.489 42 G N 2.005 110.612 108.800 -0.323 0.000 2.159 42 G HA2 -0.393 3.429 3.960 -0.470 0.000 0.256 42 G HA3 -0.393 3.390 3.960 -0.295 0.000 0.256 42 G C 0.789 175.474 174.900 -0.359 0.000 0.977 42 G CA 0.881 45.761 45.100 -0.366 0.000 0.652 42 G HN -0.124 7.940 8.290 -0.377 0.000 0.531 43 E N -0.283 119.726 120.200 -0.318 0.000 2.333 43 E HA -0.243 3.984 4.350 -0.205 0.000 0.198 43 E C 0.712 177.129 176.600 -0.305 0.000 1.007 43 E CA 1.718 57.965 56.400 -0.255 0.000 0.845 43 E CB -0.547 29.034 29.700 -0.198 0.000 0.766 43 E HN -0.481 7.660 8.360 -0.309 0.034 0.507 44 K N -2.721 117.386 120.400 -0.487 0.000 2.426 44 K HA 0.042 4.139 4.320 -0.372 0.000 0.193 44 K C 0.616 176.907 176.600 -0.515 0.000 1.028 44 K CA -0.672 55.273 56.287 -0.570 0.000 1.047 44 K CB -0.022 31.917 32.500 -0.935 0.000 0.821 44 K HN -0.316 7.530 8.250 -0.591 0.049 0.513 45 G N -0.782 107.757 108.800 -0.435 0.000 2.179 45 G HA2 -0.282 3.589 3.960 -0.148 0.000 0.220 45 G HA3 -0.282 3.632 3.960 -0.078 0.000 0.220 45 G C -1.139 173.702 174.900 -0.098 0.000 0.990 45 G CA 0.145 45.133 45.100 -0.187 0.000 0.646 45 G HN -0.154 7.826 8.290 -0.448 0.041 0.517 46 F N -3.948 115.857 119.950 -0.242 0.000 2.645 46 F HA 0.516 4.850 4.527 -0.322 0.000 0.310 46 F C -2.200 173.205 175.800 -0.658 0.000 1.102 46 F CA -2.007 55.767 58.000 -0.376 0.000 0.952 46 F CB 1.314 40.154 39.000 -0.268 0.000 1.326 46 F HN -0.878 6.752 8.300 -1.016 0.060 0.456 47 G N -1.010 107.292 108.800 -0.830 0.000 2.335 47 G HA2 -0.082 3.137 3.960 -1.234 0.000 0.291 47 G HA3 -0.082 3.559 3.960 -0.766 -0.141 0.291 47 G C -1.530 172.899 174.900 -0.786 0.000 1.261 47 G CA 0.424 44.924 45.100 -1.001 0.000 0.871 47 G HN -0.513 7.274 8.290 -0.838 0.000 0.491 48 Y N -2.008 118.042 120.300 -0.417 0.000 2.516 48 Y HA -0.193 4.263 4.550 -0.157 0.000 0.291 48 Y C 0.234 175.995 175.900 -0.232 0.000 1.131 48 Y CA -0.414 57.517 58.100 -0.282 0.000 1.281 48 Y CB 0.846 39.063 38.460 -0.405 0.000 1.013 48 Y HN -0.209 7.740 8.280 -0.552 0.000 0.554 49 K N 0.397 120.751 120.400 -0.077 0.000 2.378 49 K HA -0.338 3.945 4.320 -0.060 0.000 0.288 49 K C 0.723 177.316 176.600 -0.011 0.000 1.057 49 K CA 1.846 58.098 56.287 -0.057 0.000 0.971 49 K CB -0.712 31.743 32.500 -0.074 0.000 0.975 49 K HN -0.394 7.717 8.250 -0.148 0.050 0.475 50 G N 6.591 115.397 108.800 0.009 0.000 2.232 50 G HA2 -0.269 3.709 3.960 0.030 0.000 0.226 50 G HA3 -0.269 3.712 3.960 0.036 0.000 0.226 50 G C -0.675 174.262 174.900 0.062 0.000 0.996 50 G CA -0.270 44.850 45.100 0.034 0.000 0.626 50 G HN 0.623 8.913 8.290 -0.001 0.000 0.509 51 S N 0.082 115.832 115.700 0.084 0.000 2.608 51 S HA 0.053 4.648 4.470 0.207 0.000 0.261 51 S C -0.652 173.990 174.600 0.070 0.000 1.314 51 S CA -0.362 57.920 58.200 0.137 0.000 0.992 51 S CB 1.954 65.269 63.200 0.193 0.000 0.935 51 S HN -0.316 7.864 8.310 0.064 0.169 0.564 52 C N -2.684 116.670 119.300 0.089 0.000 2.595 52 C HA 0.708 5.360 4.460 0.146 -0.105 0.338 52 C C -0.967 174.046 174.990 0.039 0.000 1.219 52 C CA -3.330 55.755 59.018 0.112 0.000 1.811 52 C CB 3.710 31.534 27.740 0.141 0.000 2.313 52 C HN 0.168 8.478 8.230 0.133 0.000 0.499 53 F N 0.106 120.096 119.950 0.066 0.000 2.375 53 F HA 0.206 4.835 4.527 -0.031 -0.120 0.362 53 F C 0.027 175.829 175.800 0.002 0.000 1.129 53 F CA -0.059 57.945 58.000 0.007 0.000 1.154 53 F CB 0.238 39.248 39.000 0.016 0.000 1.205 53 F HN 0.097 8.679 8.300 0.469 0.000 0.513 54 H N 0.422 119.550 119.070 0.098 0.000 2.539 54 H HA 0.128 4.739 4.556 0.091 0.000 0.269 54 H C -0.987 174.386 175.328 0.074 0.000 0.980 54 H CA -0.560 55.534 56.048 0.077 0.000 1.152 54 H CB 0.991 30.776 29.762 0.039 0.000 1.407 54 H HN -0.133 8.063 8.280 -0.139 0.000 0.564 55 R N -0.801 119.483 120.500 -0.359 0.000 2.518 55 R HA 0.475 4.950 4.340 -0.087 -0.187 0.287 55 R C -2.842 173.370 176.300 -0.147 0.000 1.135 55 R CA -0.258 55.697 56.100 -0.242 0.000 0.967 55 R CB 2.658 32.713 30.300 -0.409 0.000 1.212 55 R HN -0.975 7.014 8.270 -0.373 0.057 0.422 56 I N 6.072 126.607 120.570 -0.058 0.000 2.548 56 I HA 0.393 4.647 4.170 -0.087 -0.137 0.287 56 I C -2.294 173.807 176.117 -0.027 0.000 1.103 56 I CA -0.533 60.740 61.300 -0.046 0.000 1.049 56 I CB 4.211 42.215 38.000 0.007 0.000 1.232 56 I HN 0.709 8.798 8.210 -0.026 0.105 0.429 57 I N 6.325 126.868 120.570 -0.046 0.000 2.466 57 I HA 0.693 5.056 4.170 0.037 -0.171 0.279 57 I C -2.415 173.737 176.117 0.058 0.000 1.033 57 I CA -3.531 57.786 61.300 0.029 0.000 1.123 57 I CB 2.800 40.859 38.000 0.098 0.000 1.237 57 I HN 0.270 8.422 8.210 -0.097 0.000 0.460 58 P HA -0.315 4.258 4.420 0.021 -0.140 0.262 58 P C 0.157 177.505 177.300 0.081 0.000 1.182 58 P CA 0.676 63.799 63.100 0.038 0.000 0.761 58 P CB -0.203 31.504 31.700 0.012 0.000 0.795 59 G N 3.478 112.331 108.800 0.089 0.000 2.195 59 G HA2 -0.342 3.673 3.960 0.093 0.000 0.246 59 G HA3 -0.342 3.678 3.960 0.100 0.000 0.246 59 G C -1.263 173.772 174.900 0.225 0.000 0.984 59 G CA 0.618 45.788 45.100 0.116 0.000 0.633 59 G HN 0.520 9.199 8.290 0.069 -0.347 0.525 60 F N 0.767 120.732 119.950 0.025 0.000 2.102 60 F HA 0.300 4.873 4.527 0.076 0.000 0.245 60 F C -2.642 173.153 175.800 -0.008 0.000 1.049 60 F CA -0.047 57.974 58.000 0.035 0.000 1.227 60 F CB 2.079 41.101 39.000 0.036 0.000 1.527 60 F HN -0.435 7.939 8.300 0.236 0.068 0.624 61 M N -7.180 112.272 119.600 -0.246 0.000 2.956 61 M HA 0.500 5.003 4.480 -0.142 -0.109 0.272 61 M C -2.686 173.465 176.300 -0.250 0.000 1.132 61 M CA -0.675 54.417 55.300 -0.346 0.000 0.805 61 M CB 2.343 34.499 32.600 -0.740 0.000 1.639 61 M HN -0.406 7.763 8.290 -0.201 0.000 0.520 62 C N -0.118 119.131 119.300 -0.084 0.000 2.351 62 C HA 0.421 4.865 4.460 -0.026 0.000 0.326 62 C C -1.522 173.578 174.990 0.184 0.000 1.272 62 C CA -0.914 58.124 59.018 0.033 0.000 1.650 62 C CB 2.693 30.447 27.740 0.022 0.000 2.257 62 C HN 0.453 8.678 8.230 -0.009 0.000 0.505 63 Q N 5.719 125.578 119.800 0.098 0.000 2.333 63 Q HA 0.969 5.531 4.340 0.044 -0.196 0.267 63 Q C -1.437 174.369 176.000 -0.324 0.000 1.012 63 Q CA -1.929 53.844 55.803 -0.049 0.000 0.824 63 Q CB 3.797 32.455 28.738 -0.133 0.000 1.290 63 Q HN 0.393 8.677 8.270 0.024 0.000 0.449 64 G N 1.734 109.989 108.800 -0.910 0.000 3.058 64 G HA2 0.618 4.185 3.960 -0.655 0.000 0.282 64 G HA3 0.618 3.523 3.960 -1.758 0.000 0.282 64 G C -2.032 172.284 174.900 -0.973 0.000 1.248 64 G CA -0.925 43.491 45.100 -1.139 0.000 0.822 64 G HN -0.210 7.341 8.290 -1.232 0.000 0.579 65 G N -2.308 106.180 108.800 -0.519 0.000 2.232 65 G HA2 -0.428 3.789 3.960 0.428 0.000 0.226 65 G HA3 -0.428 3.732 3.960 0.110 -0.134 0.226 65 G C -1.040 173.981 174.900 0.201 0.000 0.996 65 G CA 0.497 45.664 45.100 0.112 0.000 0.626 65 G HN 0.259 8.277 8.290 -0.455 0.000 0.509 66 D N 3.182 123.578 120.400 -0.006 0.000 2.508 66 D HA 0.057 4.540 4.640 -0.262 0.000 0.224 66 D C -0.597 175.612 176.300 -0.153 0.000 1.171 66 D CA -1.866 52.034 54.000 -0.167 0.000 1.006 66 D CB -1.579 39.067 40.800 -0.258 0.000 1.073 66 D HN -0.198 8.097 8.370 -0.029 0.058 0.513 67 F N -0.423 119.525 119.950 -0.003 0.000 2.797 67 F HA 0.251 4.825 4.527 0.079 0.000 0.302 67 F C -0.406 175.332 175.800 -0.104 0.000 1.130 67 F CA -0.455 57.560 58.000 0.024 0.000 1.387 67 F CB -0.388 38.674 39.000 0.103 0.000 1.107 67 F HN -0.357 7.632 8.300 -0.487 0.018 0.577 68 T N -4.218 109.994 114.554 -0.571 0.000 3.034 68 T HA 0.059 4.279 4.350 -0.217 0.000 0.248 68 T C 1.055 175.347 174.700 -0.680 0.000 1.040 68 T CA 0.711 62.540 62.100 -0.451 0.000 1.107 68 T CB 1.329 69.953 68.868 -0.407 0.000 0.932 68 T HN -0.497 7.402 8.240 -0.772 -0.122 0.474 69 R N -1.230 118.822 120.500 -0.746 0.000 2.509 69 R HA 0.206 4.177 4.340 -0.615 0.000 0.297 69 R C -0.629 175.315 176.300 -0.594 0.000 0.951 69 R CA -0.212 55.511 56.100 -0.628 0.000 1.103 69 R CB 2.211 32.324 30.300 -0.310 0.000 1.283 69 R HN -0.156 8.112 8.270 -0.642 -0.384 0.534 70 H N -5.338 113.646 119.070 -0.144 0.000 3.047 70 H HA -0.302 4.333 4.556 -0.086 -0.130 0.263 70 H C -1.388 173.817 175.328 -0.205 0.000 1.168 70 H CA 1.474 57.453 56.048 -0.114 0.000 1.152 70 H CB -2.970 26.769 29.762 -0.038 0.000 1.278 70 H HN -0.186 7.860 8.280 -0.684 -0.177 0.339 71 N N -4.928 113.550 118.700 -0.371 0.000 2.039 71 N HA 0.035 4.541 4.740 -0.390 0.000 0.228 71 N C 0.478 175.580 175.510 -0.680 0.000 1.369 71 N CA -0.174 52.617 53.050 -0.433 0.000 0.806 71 N CB 1.883 40.283 38.487 -0.145 0.000 1.190 71 N HN -0.535 7.831 8.380 -0.423 -0.240 0.506 72 G N 0.418 108.710 108.800 -0.846 0.000 2.232 72 G HA2 -0.323 3.611 3.960 -0.335 0.000 0.226 72 G HA3 -0.323 3.491 3.960 -0.242 0.000 0.226 72 G C 0.499 175.286 174.900 -0.190 0.000 0.996 72 G CA 0.457 45.310 45.100 -0.413 0.000 0.626 72 G HN 0.082 8.118 8.290 -0.815 -0.235 0.509 73 T N -0.840 113.592 114.554 -0.204 0.000 3.107 73 T HA 0.193 4.484 4.350 -0.100 0.000 0.249 73 T C 0.284 174.884 174.700 -0.168 0.000 1.096 73 T CA -0.538 61.478 62.100 -0.139 0.000 1.012 73 T CB 0.609 69.410 68.868 -0.113 0.000 0.977 73 T HN -0.061 8.336 8.240 -0.243 -0.302 0.527 74 G N 0.515 109.176 108.800 -0.232 0.000 3.247 74 G HA2 0.305 4.121 3.960 -0.240 0.000 0.226 74 G HA3 0.305 4.121 3.960 -0.338 -0.059 0.226 74 G C -1.421 173.276 174.900 -0.338 0.000 1.220 74 G CA -1.139 43.791 45.100 -0.285 0.000 0.875 74 G HN -0.617 7.718 8.290 -0.258 -0.200 0.606 75 G N 0.592 109.070 108.800 -0.536 0.000 2.662 75 G HA2 -0.261 2.880 3.960 -1.365 0.000 0.686 75 G HA3 -0.261 3.398 3.960 -0.501 0.000 0.686 75 G C -2.470 172.155 174.900 -0.458 0.000 1.271 75 G CA -0.297 44.365 45.100 -0.729 0.000 0.816 75 G HN -0.044 7.894 8.290 -0.588 0.000 0.608 76 K N -2.443 117.761 120.400 -0.327 0.000 2.597 76 K HA 0.309 4.607 4.320 -0.037 0.000 0.282 76 K C -2.708 173.993 176.600 0.169 0.000 0.975 76 K CA -1.605 54.647 56.287 -0.058 0.000 0.867 76 K CB 3.572 35.978 32.500 -0.157 0.000 1.465 76 K HN -0.041 7.989 8.250 -0.367 0.000 0.417 77 S N -0.707 115.103 115.700 0.184 0.000 2.713 77 S HA 0.348 5.035 4.470 0.224 -0.083 0.277 77 S C 1.882 176.521 174.600 0.064 0.000 1.168 77 S CA -1.279 57.041 58.200 0.199 0.000 0.994 77 S CB 3.346 66.792 63.200 0.410 0.000 1.054 77 S HN -0.256 8.152 8.310 0.163 0.000 0.555 78 I N -5.442 114.968 120.570 -0.267 0.000 3.564 78 I HA 0.060 4.308 4.170 0.131 0.000 0.294 78 I C -0.628 175.235 176.117 -0.423 0.000 1.289 78 I CA 1.284 62.407 61.300 -0.294 0.000 1.325 78 I CB -0.361 37.297 38.000 -0.571 0.000 1.039 78 I HN -0.094 8.077 8.210 -0.495 -0.258 0.474 79 Y N -1.760 118.538 120.300 -0.004 0.000 2.442 79 Y HA 0.090 4.620 4.550 -0.033 0.000 0.250 79 Y C 0.303 176.222 175.900 0.033 0.000 1.113 79 Y CA -0.551 57.534 58.100 -0.026 0.000 1.273 79 Y CB 1.224 39.619 38.460 -0.108 0.000 1.138 79 Y HN -0.532 7.518 8.280 -0.255 0.077 0.522 80 G N -1.740 107.149 108.800 0.148 0.000 2.369 80 G HA2 -0.206 3.792 3.960 0.063 0.000 0.307 80 G HA3 -0.206 3.831 3.960 0.127 0.000 0.307 80 G C -1.241 173.719 174.900 0.100 0.000 1.327 80 G CA -0.508 44.657 45.100 0.109 0.000 0.963 80 G HN -0.992 7.364 8.290 0.109 0.000 0.590 81 E N -1.128 119.102 120.200 0.050 0.000 2.086 81 E HA -0.351 3.993 4.350 -0.011 0.000 0.200 81 E C -0.364 176.286 176.600 0.084 0.000 1.012 81 E CA 2.621 59.037 56.400 0.025 0.000 0.812 81 E CB 0.252 29.952 29.700 -0.001 0.000 0.743 81 E HN 0.036 8.417 8.360 0.034 0.000 0.453 82 K N -6.193 114.285 120.400 0.131 0.000 2.527 82 K HA 0.566 5.200 4.320 0.171 -0.211 0.260 82 K C -1.320 175.428 176.600 0.247 0.000 0.937 82 K CA -1.576 54.797 56.287 0.144 0.000 0.826 82 K CB 3.064 35.580 32.500 0.027 0.000 1.359 82 K HN -0.820 7.502 8.250 0.128 0.005 0.434 83 F N -0.708 119.286 119.950 0.074 0.000 2.598 83 F HA 0.381 4.923 4.527 0.025 0.000 0.327 83 F C -2.054 173.747 175.800 0.001 0.000 1.057 83 F CA -2.412 55.614 58.000 0.043 0.000 0.957 83 F CB 2.328 41.375 39.000 0.079 0.000 1.278 83 F HN 0.591 8.901 8.300 0.017 0.000 0.484 84 E N -1.927 118.305 120.200 0.054 0.000 2.425 84 E HA -0.240 4.161 4.350 -0.067 -0.092 0.258 84 E C -0.763 175.746 176.600 -0.152 0.000 1.151 84 E CA 0.063 56.435 56.400 -0.047 0.000 0.958 84 E CB 0.385 30.088 29.700 0.005 0.000 0.968 84 E HN 0.023 8.484 8.360 0.169 0.000 0.451 85 D N 1.666 121.981 120.400 -0.142 0.000 2.346 85 D HA 0.000 4.485 4.640 -0.259 0.000 0.260 85 D C -0.225 175.926 176.300 -0.249 0.000 1.252 85 D CA 0.769 54.634 54.000 -0.225 0.000 0.895 85 D CB -0.078 40.631 40.800 -0.152 0.000 1.097 85 D HN -0.165 8.435 8.370 -0.090 -0.284 0.489 86 E N 5.643 125.725 120.200 -0.196 0.000 2.031 86 E HA -0.353 3.949 4.350 -0.080 0.000 0.193 86 E C -1.103 175.358 176.600 -0.232 0.000 0.994 86 E CA 2.655 58.976 56.400 -0.131 0.000 0.800 86 E CB 0.688 30.368 29.700 -0.033 0.000 0.752 86 E HN 0.593 8.858 8.360 -0.158 0.000 0.447 87 N N -8.292 110.161 118.700 -0.412 0.000 3.465 87 N HA -0.071 4.366 4.740 -0.506 0.000 0.244 87 N C -2.110 172.994 175.510 -0.677 0.000 1.454 87 N CA -0.426 52.346 53.050 -0.463 0.000 0.865 87 N CB 0.597 38.990 38.487 -0.156 0.000 1.439 87 N HN -0.725 7.384 8.380 -0.450 0.000 0.480 88 F N -4.378 115.602 119.950 0.050 0.000 2.850 88 F HA 0.401 4.969 4.527 0.069 0.000 0.329 88 F C 0.257 176.081 175.800 0.040 0.000 1.182 88 F CA -2.075 55.959 58.000 0.058 0.000 1.270 88 F CB -0.425 38.616 39.000 0.069 0.000 0.979 88 F HN 0.184 8.485 8.300 0.002 0.000 0.506 89 I N 0.433 121.062 120.570 0.099 0.000 2.248 89 I HA -0.434 3.779 4.170 0.071 0.000 0.248 89 I C 0.109 176.256 176.117 0.050 0.000 1.107 89 I CA 4.329 65.666 61.300 0.061 0.000 1.373 89 I CB -0.000 38.007 38.000 0.012 0.000 1.055 89 I HN -0.095 8.480 8.210 0.037 -0.343 0.418 90 L N -2.441 118.811 121.223 0.048 0.000 2.322 90 L HA 0.102 4.426 4.340 -0.027 0.000 0.279 90 L C -1.477 175.393 176.870 0.000 0.000 1.036 90 L CA -0.845 53.993 54.840 -0.003 0.000 0.807 90 L CB 0.943 42.986 42.059 -0.027 0.000 1.226 90 L HN -0.334 7.914 8.230 0.067 0.022 0.433 91 K N 0.188 120.574 120.400 -0.023 0.000 2.292 91 K HA 0.196 4.558 4.320 0.069 0.000 0.257 91 K C -0.853 175.725 176.600 -0.038 0.000 0.940 91 K CA -2.217 54.080 56.287 0.017 0.000 0.811 91 K CB 1.825 34.360 32.500 0.059 0.000 1.120 91 K HN 0.092 8.323 8.250 -0.032 0.000 0.428 92 H N 4.866 123.946 119.070 0.017 0.000 3.440 92 H HA -0.133 4.426 4.556 0.004 0.000 0.232 92 H C 0.569 175.877 175.328 -0.033 0.000 1.130 92 H CA 0.850 56.886 56.048 -0.020 0.000 1.459 92 H CB -1.927 27.781 29.762 -0.090 0.000 1.607 92 H HN 0.210 8.871 8.280 0.271 -0.218 0.515 93 T N -0.541 114.046 114.554 0.054 0.000 3.037 93 T HA 0.030 4.404 4.350 0.039 0.000 0.251 93 T C -0.136 174.584 174.700 0.035 0.000 1.079 93 T CA -0.228 61.893 62.100 0.036 0.000 1.067 93 T CB 0.638 69.517 68.868 0.018 0.000 0.948 93 T HN -0.278 7.980 8.240 0.031 0.000 0.496 94 G N 0.645 109.469 108.800 0.041 0.000 2.341 94 G HA2 0.099 4.082 3.960 0.037 0.000 0.299 94 G HA3 0.099 4.080 3.960 0.034 0.000 0.299 94 G C -3.433 171.495 174.900 0.047 0.000 1.274 94 G CA -0.538 44.585 45.100 0.039 0.000 0.853 94 G HN -0.729 7.590 8.290 0.049 0.000 0.493 95 P HA -0.393 4.186 4.420 0.057 -0.124 0.269 95 P C -0.159 177.165 177.300 0.039 0.000 1.209 95 P CA 0.402 63.529 63.100 0.046 0.000 0.776 95 P CB -0.219 31.502 31.700 0.036 0.000 0.876 96 G N 1.668 110.495 108.800 0.045 0.000 2.284 96 G HA2 -0.398 3.583 3.960 0.036 0.000 0.216 96 G HA3 -0.398 3.576 3.960 0.024 0.000 0.216 96 G C -0.453 174.469 174.900 0.036 0.000 1.009 96 G CA -0.107 45.015 45.100 0.036 0.000 0.625 96 G HN 0.518 8.842 8.290 0.056 0.000 0.501 97 I N 3.289 123.880 120.570 0.035 0.000 2.710 97 I HA -0.155 4.000 4.170 -0.025 0.000 0.286 97 I C -1.482 174.609 176.117 -0.044 0.000 1.181 97 I CA 0.165 61.463 61.300 -0.003 0.000 1.430 97 I CB -1.025 36.989 38.000 0.023 0.000 1.367 97 I HN -0.705 7.464 8.210 0.048 0.070 0.577 98 L N 8.787 129.860 121.223 -0.249 0.000 2.280 98 L HA 0.732 5.106 4.340 -0.252 -0.185 0.287 98 L C -1.786 174.739 176.870 -0.575 0.000 1.023 98 L CA -1.311 53.229 54.840 -0.500 0.000 0.819 98 L CB 2.356 43.788 42.059 -1.046 0.000 1.212 98 L HN 0.164 8.207 8.230 -0.311 0.000 0.420 99 T N 6.872 121.363 114.554 -0.105 0.000 2.896 99 T HA 0.567 5.195 4.350 0.214 -0.150 0.297 99 T C -1.709 173.187 174.700 0.327 0.000 1.108 99 T CA -2.264 59.941 62.100 0.175 0.000 1.004 99 T CB 2.312 71.340 68.868 0.266 0.000 1.159 99 T HN 0.598 8.864 8.240 0.045 0.000 0.499 100 M N 3.220 123.033 119.600 0.356 0.000 2.249 100 M HA 0.092 4.730 4.480 0.264 0.000 0.351 100 M C -0.677 175.569 176.300 -0.090 0.000 1.180 100 M CA -2.476 52.930 55.300 0.176 0.000 1.127 100 M CB 0.242 32.901 32.600 0.097 0.000 1.546 100 M HN -0.223 8.301 8.290 0.390 0.000 0.461 101 A N 2.846 125.497 122.820 -0.281 0.000 2.322 101 A HA 0.116 4.187 4.320 -0.414 0.000 0.269 101 A C -1.632 175.949 177.584 -0.006 0.000 1.094 101 A CA -0.263 51.593 52.037 -0.302 0.000 0.807 101 A CB 1.354 20.211 19.000 -0.238 0.000 1.047 101 A HN 0.232 8.170 8.150 -0.169 0.110 0.487 102 N N -2.009 116.741 118.700 0.084 0.000 3.243 102 N HA 0.069 4.803 4.740 -0.011 0.000 0.280 102 N C -1.677 173.865 175.510 0.055 0.000 1.545 102 N CA -0.481 52.571 53.050 0.004 0.000 0.854 102 N CB 2.080 40.504 38.487 -0.105 0.000 1.612 102 N HN -0.231 8.280 8.380 0.218 0.000 0.577 103 A N -1.773 121.055 122.820 0.013 0.000 2.674 103 A HA 0.393 4.752 4.320 0.065 0.000 0.286 103 A C -1.181 176.408 177.584 0.009 0.000 0.980 103 A CA -0.460 51.596 52.037 0.033 0.000 1.028 103 A CB 0.469 19.484 19.000 0.026 0.000 1.199 103 A HN 0.234 8.374 8.150 -0.016 0.000 0.499 104 G N -0.714 108.077 108.800 -0.016 0.000 2.347 104 G HA2 -0.132 3.819 3.960 -0.015 0.000 0.341 104 G HA3 -0.132 3.822 3.960 -0.009 0.000 0.341 104 G C -3.620 171.259 174.900 -0.035 0.000 1.287 104 G CA -0.110 44.979 45.100 -0.019 0.000 0.984 104 G HN -0.612 7.896 8.290 -0.037 -0.239 0.526 105 P HA -0.030 4.519 4.420 0.016 -0.118 0.271 105 P C -0.830 176.462 177.300 -0.013 0.000 1.216 105 P CA -0.675 62.427 63.100 0.002 0.000 0.771 105 P CB 0.291 32.001 31.700 0.017 0.000 0.864 106 N N -1.112 117.574 118.700 -0.022 0.000 2.705 106 N HA -0.385 4.298 4.740 -0.095 0.000 0.255 106 N C -0.976 174.485 175.510 -0.083 0.000 1.008 106 N CA 1.680 54.694 53.050 -0.060 0.000 0.742 106 N CB -1.454 37.020 38.487 -0.022 0.000 0.906 106 N HN 0.140 8.829 8.380 -0.002 -0.310 0.541 107 T N -7.617 106.867 114.554 -0.117 0.000 3.487 107 T HA 0.079 4.380 4.350 -0.082 0.000 0.287 107 T C -0.441 174.165 174.700 -0.157 0.000 1.004 107 T CA -1.766 60.272 62.100 -0.103 0.000 0.977 107 T CB 1.292 70.126 68.868 -0.057 0.000 1.180 107 T HN -0.398 7.766 8.240 -0.128 0.000 0.490 108 N N 3.098 121.599 118.700 -0.332 0.000 2.470 108 N HA 0.135 4.714 4.740 -0.269 0.000 0.268 108 N C -0.204 175.152 175.510 -0.257 0.000 1.136 108 N CA 1.063 53.840 53.050 -0.454 0.000 0.961 108 N CB 1.095 38.949 38.487 -1.054 0.000 1.067 108 N HN -0.748 7.382 8.380 -0.418 0.000 0.468 109 G N 2.561 111.346 108.800 -0.025 0.000 2.727 109 G HA2 0.202 4.378 3.960 0.187 0.000 0.212 109 G HA3 0.202 4.200 3.960 0.064 0.000 0.212 109 G C -0.965 174.087 174.900 0.253 0.000 2.076 109 G CA 0.360 45.534 45.100 0.124 0.000 0.744 109 G HN 0.314 8.590 8.290 -0.024 0.000 0.775 110 S N -1.732 114.106 115.700 0.231 0.000 2.687 110 S HA 0.082 4.834 4.470 0.471 0.000 0.247 110 S C 0.062 174.980 174.600 0.529 0.000 1.050 110 S CA -0.021 58.433 58.200 0.424 0.000 1.063 110 S CB 1.409 64.904 63.200 0.492 0.000 1.039 110 S HN 0.137 8.533 8.310 0.143 0.000 0.580 111 Q N 1.272 121.241 119.800 0.282 0.000 2.354 111 Q HA 0.268 4.821 4.340 0.103 -0.151 0.244 111 Q C -0.312 175.832 176.000 0.241 0.000 0.969 111 Q CA 0.397 56.298 55.803 0.163 0.000 0.885 111 Q CB 1.814 30.585 28.738 0.055 0.000 1.241 111 Q HN -0.520 7.858 8.270 0.180 0.000 0.461 112 F N -4.115 115.907 119.950 0.119 0.000 2.686 112 F HA 0.525 5.160 4.527 -0.098 -0.168 0.311 112 F C -2.424 173.483 175.800 0.178 0.000 1.128 112 F CA -1.844 56.201 58.000 0.075 0.000 0.946 112 F CB 2.835 42.027 39.000 0.320 0.000 1.336 112 F HN 0.009 7.937 8.300 -0.620 0.000 0.457 113 F N -2.934 117.202 119.950 0.309 0.000 2.469 113 F HA 0.611 5.350 4.527 0.067 -0.171 0.332 113 F C -0.310 175.647 175.800 0.262 0.000 1.103 113 F CA -3.611 54.480 58.000 0.153 0.000 0.979 113 F CB 2.535 41.531 39.000 -0.006 0.000 1.137 113 F HN 0.477 8.866 8.300 0.147 0.000 0.463 114 I N 1.289 122.143 120.570 0.474 0.000 2.307 114 I HA 0.394 4.884 4.170 0.263 -0.163 0.289 114 I C -0.164 176.061 176.117 0.180 0.000 1.021 114 I CA -1.019 60.475 61.300 0.323 0.000 1.224 114 I CB 0.964 39.197 38.000 0.388 0.000 1.376 114 I HN 0.550 9.040 8.210 0.468 0.000 0.470 115 C N 7.897 127.283 119.300 0.144 0.000 2.644 115 C HA -0.002 4.595 4.460 0.041 -0.113 0.417 115 C C 1.454 176.490 174.990 0.076 0.000 1.304 115 C CA 0.369 59.442 59.018 0.092 0.000 2.035 115 C CB 1.161 28.973 27.740 0.120 0.000 2.673 115 C HN 0.598 8.919 8.230 0.152 0.000 0.602 116 T N -1.565 113.033 114.554 0.073 0.000 3.085 116 T HA 0.112 4.493 4.350 0.051 0.000 0.264 116 T C -0.715 174.035 174.700 0.084 0.000 1.019 116 T CA -0.745 61.393 62.100 0.065 0.000 0.910 116 T CB 0.394 69.289 68.868 0.045 0.000 1.059 116 T HN 0.464 8.638 8.240 0.080 0.114 0.542 117 A N -0.037 122.851 122.820 0.113 0.000 2.588 117 A HA 0.150 4.518 4.320 0.079 0.000 0.290 117 A C -2.402 175.224 177.584 0.071 0.000 1.136 117 A CA -0.895 51.203 52.037 0.102 0.000 0.681 117 A CB 2.253 21.338 19.000 0.141 0.000 1.282 117 A HN -0.838 7.342 8.150 0.130 0.048 0.421 118 K N 0.298 120.726 120.400 0.047 0.000 2.416 118 K HA -0.130 4.192 4.320 0.002 0.000 0.283 118 K C -0.439 176.080 176.600 -0.136 0.000 1.037 118 K CA 1.190 57.476 56.287 -0.001 0.000 0.995 118 K CB 0.103 32.620 32.500 0.028 0.000 0.938 118 K HN 0.173 8.459 8.250 0.059 0.000 0.475 119 T N 3.156 117.509 114.554 -0.335 0.000 3.532 119 T HA 0.349 3.638 4.350 -1.768 0.000 0.241 119 T C 0.667 174.756 174.700 -1.017 0.000 1.238 119 T CA -2.267 59.157 62.100 -1.127 0.000 1.405 119 T CB 0.293 68.605 68.868 -0.925 0.000 0.971 119 T HN 0.129 8.254 8.240 -0.190 0.000 0.640 120 E N 4.661 124.602 120.200 -0.432 0.000 2.265 120 E HA -0.260 4.180 4.350 -0.089 -0.143 0.196 120 E C 1.328 177.866 176.600 -0.103 0.000 0.996 120 E CA 2.350 58.667 56.400 -0.139 0.000 0.832 120 E CB -1.173 28.546 29.700 0.032 0.000 0.756 120 E HN 0.578 8.782 8.360 -0.261 0.000 0.491 121 W N -3.898 117.373 121.300 -0.048 0.000 2.538 121 W HA -0.161 4.480 4.660 -0.031 0.000 0.254 121 W C -0.145 176.340 176.519 -0.057 0.000 1.249 121 W CA 0.786 58.101 57.345 -0.051 0.000 1.253 121 W CB -1.035 28.384 29.460 -0.068 0.000 1.130 121 W HN -0.342 7.793 8.180 -0.021 0.032 0.618 122 L N -3.125 117.814 121.223 -0.474 0.000 2.558 122 L HA 0.088 4.435 4.340 0.012 0.000 0.225 122 L C 0.203 177.012 176.870 -0.102 0.000 1.128 122 L CA 0.088 54.724 54.840 -0.339 0.000 0.868 122 L CB -0.478 41.045 42.059 -0.895 0.000 1.006 122 L HN -0.625 7.056 8.230 -0.834 0.049 0.454 123 D N -0.124 120.265 120.400 -0.017 0.000 2.488 123 D HA -0.145 4.731 4.640 0.393 0.000 0.238 123 D C 1.036 177.334 176.300 -0.004 0.000 1.138 123 D CA 2.295 56.402 54.000 0.178 0.000 0.873 123 D CB -0.312 40.577 40.800 0.148 0.000 1.183 123 D HN -0.650 7.522 8.370 -0.068 0.157 0.458 124 G N 2.836 111.556 108.800 -0.133 0.000 2.212 124 G HA2 -0.374 2.939 3.960 -1.077 0.000 0.266 124 G HA3 -0.374 3.306 3.960 -0.466 0.000 0.266 124 G C -0.729 173.458 174.900 -1.188 0.000 0.978 124 G CA 1.191 45.841 45.100 -0.750 0.000 0.632 124 G HN 0.497 8.824 8.290 0.061 0.000 0.537 125 K N 0.043 120.165 120.400 -0.463 0.000 2.262 125 K HA 0.000 4.097 4.320 -0.373 0.000 0.200 125 K C -0.224 176.349 176.600 -0.044 0.000 1.058 125 K CA 0.946 57.081 56.287 -0.252 0.000 0.974 125 K CB 1.943 34.457 32.500 0.022 0.000 0.910 125 K HN -0.366 7.700 8.250 -0.157 0.090 0.484 126 H N -2.092 117.151 119.070 0.289 0.000 2.524 126 H HA 0.221 4.998 4.556 0.368 0.000 0.353 126 H C -0.740 174.932 175.328 0.573 0.000 1.136 126 H CA -1.253 55.047 56.048 0.420 0.000 1.193 126 H CB 3.062 33.019 29.762 0.325 0.000 1.558 126 H HN -0.531 8.054 8.280 0.509 0.000 0.515 127 V N 4.448 124.641 119.914 0.465 0.000 2.387 127 V HA -0.084 4.194 4.120 0.264 0.000 0.260 127 V C -0.419 175.859 176.094 0.307 0.000 1.054 127 V CA 0.134 62.592 62.300 0.263 0.000 0.967 127 V CB -0.169 31.666 31.823 0.019 0.000 1.036 127 V HN 0.562 8.964 8.190 0.353 0.000 0.481 128 V N 7.897 127.916 119.914 0.174 0.000 2.529 128 V HA -0.275 3.987 4.120 0.020 -0.130 0.292 128 V C -0.110 176.111 176.094 0.212 0.000 1.028 128 V CA 1.552 63.883 62.300 0.052 0.000 1.074 128 V CB 0.077 31.812 31.823 -0.146 0.000 0.958 128 V HN 0.161 8.440 8.190 0.148 0.000 0.481 129 F N 1.580 121.524 119.950 -0.010 0.000 2.899 129 F HA 0.447 5.045 4.527 0.119 0.000 0.337 129 F C -2.127 173.501 175.800 -0.287 0.000 1.129 129 F CA -1.910 56.076 58.000 -0.023 0.000 1.128 129 F CB 1.824 40.781 39.000 -0.073 0.000 1.154 129 F HN 0.387 8.495 8.300 -0.319 0.000 0.531 130 G N -0.915 107.343 108.800 -0.903 0.000 2.342 130 G HA2 0.295 2.851 3.960 -2.418 0.000 0.297 130 G HA3 0.295 3.515 3.960 -1.296 -0.037 0.297 130 G C -3.293 171.088 174.900 -0.864 0.000 1.313 130 G CA 0.770 45.012 45.100 -1.430 0.000 0.830 130 G HN -0.825 7.063 8.290 -0.670 0.000 0.506 131 K N -2.681 117.345 120.400 -0.624 0.000 2.556 131 K HA 0.676 5.057 4.320 -0.150 -0.151 0.274 131 K C -1.434 175.141 176.600 -0.043 0.000 0.966 131 K CA -1.432 54.749 56.287 -0.177 0.000 0.865 131 K CB 4.390 36.911 32.500 0.034 0.000 1.444 131 K HN 0.033 7.868 8.250 -0.691 0.000 0.433 132 V N 2.302 122.222 119.914 0.011 0.000 2.585 132 V HA -0.294 3.799 4.120 -0.242 -0.119 0.296 132 V C -0.368 175.656 176.094 -0.117 0.000 1.035 132 V CA 2.011 64.239 62.300 -0.119 0.000 1.084 132 V CB 0.185 31.924 31.823 -0.141 0.000 0.953 132 V HN 0.323 8.415 8.190 0.020 0.110 0.483 133 K N 7.555 127.850 120.400 -0.175 0.000 2.286 133 K HA 0.120 4.405 4.320 -0.059 0.000 0.203 133 K C -0.097 176.440 176.600 -0.105 0.000 1.078 133 K CA 0.034 56.261 56.287 -0.101 0.000 0.957 133 K CB 2.417 34.868 32.500 -0.081 0.000 1.018 133 K HN 0.651 8.629 8.250 -0.280 0.104 0.484 134 E N -2.656 117.451 120.200 -0.155 0.000 2.416 134 E HA 0.215 4.509 4.350 -0.093 0.000 0.273 134 E C -0.951 175.555 176.600 -0.157 0.000 0.935 134 E CA -0.868 55.459 56.400 -0.121 0.000 0.784 134 E CB 3.320 32.965 29.700 -0.092 0.000 1.301 134 E HN -0.805 7.426 8.360 -0.215 0.000 0.454 135 G N -0.373 108.362 108.800 -0.108 0.000 2.176 135 G HA2 -0.362 3.727 3.960 -0.070 0.000 0.252 135 G HA3 -0.362 3.710 3.960 -0.110 -0.178 0.252 135 G C 0.566 175.405 174.900 -0.101 0.000 1.024 135 G CA 0.924 45.965 45.100 -0.099 0.000 0.755 135 G HN 0.760 9.000 8.290 -0.083 0.000 0.507 136 M N -0.015 119.530 119.600 -0.091 0.000 2.267 136 M HA -0.335 4.098 4.480 -0.080 0.000 0.263 136 M C 0.071 176.341 176.300 -0.049 0.000 1.063 136 M CA 1.610 56.869 55.300 -0.069 0.000 1.090 136 M CB -0.480 32.091 32.600 -0.049 0.000 1.392 136 M HN 0.124 8.362 8.290 -0.087 0.000 0.422 137 N N -2.343 116.330 118.700 -0.045 0.000 2.244 137 N HA -0.231 4.673 4.740 -0.034 -0.184 0.183 137 N C 1.846 177.337 175.510 -0.032 0.000 1.016 137 N CA 2.697 55.727 53.050 -0.035 0.000 0.866 137 N CB -1.121 37.349 38.487 -0.029 0.000 0.980 137 N HN 0.382 8.708 8.380 -0.047 0.026 0.430 138 I N 0.542 121.094 120.570 -0.031 0.000 2.252 138 I HA -0.349 3.820 4.170 -0.001 0.000 0.245 138 I C 1.628 177.730 176.117 -0.025 0.000 1.102 138 I CA 1.840 63.132 61.300 -0.014 0.000 1.385 138 I CB -1.209 36.790 38.000 -0.002 0.000 1.064 138 I HN -0.500 7.579 8.210 -0.039 0.107 0.414 139 V N 1.001 120.890 119.914 -0.042 0.000 2.332 139 V HA -0.538 3.540 4.120 -0.069 0.000 0.248 139 V C 2.443 178.506 176.094 -0.052 0.000 1.055 139 V CA 4.564 66.834 62.300 -0.050 0.000 1.038 139 V CB -0.429 31.376 31.823 -0.030 0.000 0.651 139 V HN -0.521 7.639 8.190 -0.049 0.000 0.450 140 E N -2.215 117.957 120.200 -0.046 0.000 2.265 140 E HA -0.289 4.028 4.350 -0.054 0.000 0.196 140 E C 1.752 178.301 176.600 -0.085 0.000 0.996 140 E CA 2.510 58.877 56.400 -0.056 0.000 0.832 140 E CB -0.325 29.348 29.700 -0.045 0.000 0.756 140 E HN -0.224 8.044 8.360 -0.041 0.067 0.491 141 A N -1.005 121.773 122.820 -0.071 0.000 1.935 141 A HA -0.101 4.126 4.320 -0.155 0.000 0.214 141 A C 2.059 179.566 177.584 -0.128 0.000 1.178 141 A CA 2.293 54.270 52.037 -0.100 0.000 0.640 141 A CB -0.540 18.450 19.000 -0.018 0.000 0.825 141 A HN -0.440 7.537 8.150 -0.048 0.145 0.447 142 M N -0.675 118.916 119.600 -0.016 0.000 2.082 142 M HA -0.452 4.186 4.480 0.262 0.000 0.258 142 M C 2.009 178.289 176.300 -0.033 0.000 1.069 142 M CA 4.049 59.382 55.300 0.056 0.000 1.102 142 M CB -0.026 32.529 32.600 -0.076 0.000 1.336 142 M HN -0.092 8.189 8.290 -0.016 0.000 0.404 143 E N -0.995 119.147 120.200 -0.097 0.000 2.118 143 E HA -0.381 3.933 4.350 -0.060 0.000 0.195 143 E C 2.380 178.901 176.600 -0.132 0.000 0.992 143 E CA 3.070 59.418 56.400 -0.087 0.000 0.804 143 E CB -0.304 29.354 29.700 -0.070 0.000 0.741 143 E HN -0.377 7.912 8.360 -0.096 0.013 0.458 144 R N -2.928 117.407 120.500 -0.275 0.000 2.241 144 R HA -0.247 3.956 4.340 -0.229 0.000 0.224 144 R C 1.924 177.989 176.300 -0.391 0.000 1.101 144 R CA 2.130 58.006 56.100 -0.373 0.000 0.995 144 R CB -0.063 29.933 30.300 -0.508 0.000 0.870 144 R HN -0.661 7.409 8.270 -0.311 0.013 0.463 145 F N -3.812 116.133 119.950 -0.008 0.000 2.732 145 F HA 0.202 4.731 4.527 0.004 0.000 0.303 145 F C 0.130 175.932 175.800 0.004 0.000 1.110 145 F CA 0.132 58.132 58.000 0.000 0.000 1.355 145 F CB -0.673 38.329 39.000 0.002 0.000 1.081 145 F HN -0.335 7.687 8.300 -0.223 0.144 0.565 146 G N -1.292 107.563 108.800 0.092 0.000 2.532 146 G HA2 0.495 4.503 3.960 0.080 0.000 0.291 146 G HA3 0.495 4.575 3.960 0.037 -0.098 0.291 146 G C -1.823 173.106 174.900 0.047 0.000 1.349 146 G CA -1.109 44.028 45.100 0.063 0.000 1.038 146 G HN -0.587 7.651 8.290 0.029 0.070 0.518 147 S N -3.273 112.450 115.700 0.039 0.000 2.615 147 S HA 0.252 4.741 4.470 0.031 0.000 0.268 147 S C 1.093 175.715 174.600 0.036 0.000 1.146 147 S CA -1.121 57.101 58.200 0.037 0.000 0.818 147 S CB 1.834 65.060 63.200 0.043 0.000 1.111 147 S HN -0.029 8.302 8.310 0.036 0.000 0.465 148 R N 0.252 120.772 120.500 0.032 0.000 2.105 148 R HA -0.232 4.131 4.340 0.039 0.000 0.239 148 R C 0.656 176.979 176.300 0.039 0.000 1.135 148 R CA 2.926 59.046 56.100 0.033 0.000 0.967 148 R CB -0.295 30.018 30.300 0.022 0.000 0.861 148 R HN 0.481 8.768 8.270 0.029 0.000 0.442 149 N N -3.905 114.817 118.700 0.036 0.000 2.322 149 N HA -0.006 4.758 4.740 0.040 0.000 0.194 149 N C -0.008 175.528 175.510 0.043 0.000 1.126 149 N CA -0.825 52.249 53.050 0.039 0.000 0.845 149 N CB -0.582 37.926 38.487 0.035 0.000 0.976 149 N HN -0.388 8.012 8.380 0.034 0.000 0.475 150 G N -1.219 107.605 108.800 0.040 0.000 2.254 150 G HA2 -0.479 3.666 3.960 0.015 0.000 0.225 150 G HA3 -0.479 3.495 3.960 0.024 0.000 0.225 150 G C -0.852 174.071 174.900 0.038 0.000 1.003 150 G CA -0.043 45.074 45.100 0.028 0.000 0.622 150 G HN -0.084 8.052 8.290 0.040 0.178 0.507 151 K N 2.111 122.542 120.400 0.052 0.000 2.448 151 K HA -0.069 4.294 4.320 0.072 0.000 0.278 151 K C -0.291 176.351 176.600 0.069 0.000 1.009 151 K CA 0.243 56.568 56.287 0.063 0.000 0.995 151 K CB 0.928 33.462 32.500 0.058 0.000 0.917 151 K HN -0.655 7.823 8.250 0.050 -0.198 0.481 152 T N 0.382 114.985 114.554 0.081 0.000 2.889 152 T HA 0.462 5.095 4.350 0.116 -0.214 0.291 152 T C 0.503 175.256 174.700 0.088 0.000 0.995 152 T CA -1.855 60.305 62.100 0.100 0.000 1.092 152 T CB 1.205 70.137 68.868 0.106 0.000 0.954 152 T HN 0.024 8.314 8.240 0.083 0.000 0.506 153 S N 2.611 118.382 115.700 0.118 0.000 2.503 153 S HA -0.012 4.498 4.470 0.068 0.000 0.217 153 S C 0.152 174.772 174.600 0.032 0.000 0.999 153 S CA 1.016 59.270 58.200 0.091 0.000 0.914 153 S CB 0.711 63.991 63.200 0.133 0.000 0.782 153 S HN 0.428 8.840 8.310 0.171 0.000 0.520 154 K N 0.105 120.490 120.400 -0.025 0.000 2.378 154 K HA 0.127 4.376 4.320 -0.119 0.000 0.244 154 K C -2.035 174.498 176.600 -0.113 0.000 1.039 154 K CA -1.257 54.931 56.287 -0.166 0.000 0.863 154 K CB 2.682 34.878 32.500 -0.507 0.000 1.326 154 K HN -0.514 7.752 8.250 0.026 0.000 0.460 155 K N 2.040 122.372 120.400 -0.113 0.000 2.264 155 K HA 0.090 4.411 4.320 0.002 0.000 0.277 155 K C -1.063 175.521 176.600 -0.027 0.000 1.067 155 K CA -1.131 55.134 56.287 -0.037 0.000 0.900 155 K CB 0.107 32.591 32.500 -0.026 0.000 1.124 155 K HN -0.106 8.284 8.250 -0.140 -0.224 0.469 156 I N 7.786 128.387 120.570 0.050 0.000 2.315 156 I HA 0.671 5.068 4.170 0.058 -0.192 0.291 156 I C -0.340 175.903 176.117 0.211 0.000 1.006 156 I CA -2.818 58.549 61.300 0.111 0.000 1.265 156 I CB -0.768 37.321 38.000 0.148 0.000 1.387 156 I HN 0.327 8.586 8.210 0.082 0.000 0.475 157 T N 2.543 117.209 114.554 0.187 0.000 2.896 157 T HA 0.647 5.240 4.350 0.209 -0.118 0.297 157 T C -0.750 174.066 174.700 0.194 0.000 1.108 157 T CA -2.440 59.769 62.100 0.182 0.000 1.004 157 T CB 3.665 72.590 68.868 0.094 0.000 1.159 157 T HN 0.489 8.817 8.240 0.147 0.000 0.499 158 I N 1.761 122.406 120.570 0.125 0.000 2.268 158 I HA 0.205 4.575 4.170 0.148 -0.111 0.290 158 I C -0.079 176.076 176.117 0.063 0.000 1.125 158 I CA -0.444 60.895 61.300 0.065 0.000 1.236 158 I CB -1.098 36.789 38.000 -0.189 0.000 1.469 158 I HN 0.452 8.712 8.210 0.083 0.000 0.512 159 A N 7.574 130.457 122.820 0.106 0.000 2.019 159 A HA -0.262 4.099 4.320 0.068 0.000 0.219 159 A C -0.973 176.671 177.584 0.100 0.000 1.164 159 A CA 2.613 54.705 52.037 0.091 0.000 0.644 159 A CB 0.274 19.330 19.000 0.094 0.000 0.805 159 A HN 0.271 8.499 8.150 0.131 0.000 0.449 160 D N -6.010 114.478 120.400 0.146 0.000 2.648 160 D HA 0.261 4.956 4.640 0.092 0.000 0.244 160 D C -2.528 173.862 176.300 0.150 0.000 1.244 160 D CA -0.160 53.936 54.000 0.159 0.000 0.772 160 D CB 3.368 44.324 40.800 0.260 0.000 1.379 160 D HN -0.812 7.651 8.370 0.178 0.014 0.428 161 C N -2.527 116.743 119.300 -0.050 0.000 3.312 161 C HA 0.976 5.066 4.460 -0.824 -0.125 0.332 161 C C -1.687 172.887 174.990 -0.693 0.000 1.340 161 C CA -3.088 55.662 59.018 -0.448 0.000 1.265 161 C CB 4.494 32.204 27.740 -0.050 0.000 1.563 161 C HN 0.355 8.560 8.230 -0.042 0.000 0.471 162 G N -1.635 106.483 108.800 -1.137 0.000 2.321 162 G HA2 0.007 3.921 3.960 -0.281 0.000 0.296 162 G HA3 0.007 3.796 3.960 -0.286 0.000 0.296 162 G C -3.789 170.949 174.900 -0.270 0.000 1.287 162 G CA 0.532 45.337 45.100 -0.491 0.000 0.846 162 G HN -0.443 6.973 8.290 -1.457 0.000 0.508 163 Q N -0.496 119.328 119.800 0.039 0.000 2.271 163 Q HA 0.237 4.772 4.340 0.123 -0.121 0.258 163 Q C -0.199 175.947 176.000 0.244 0.000 0.936 163 Q CA -1.053 54.825 55.803 0.125 0.000 0.909 163 Q CB 1.267 30.044 28.738 0.067 0.000 1.253 163 Q HN 0.086 8.390 8.270 0.056 0.000 0.440 164 L N 6.874 128.254 121.223 0.263 0.000 2.168 164 L HA 0.120 4.583 4.340 0.205 0.000 0.203 164 L C -0.249 176.688 176.870 0.112 0.000 1.078 164 L CA 1.301 56.262 54.840 0.202 0.000 0.780 164 L CB 1.126 43.294 42.059 0.182 0.000 0.939 164 L HN 0.447 8.825 8.230 0.248 0.000 0.451 165 E N 0.000 120.260 120.200 0.100 0.000 2.725 165 E HA 0.000 4.390 4.350 0.066 0.000 0.291 165 E CA 0.000 56.441 56.400 0.068 0.000 0.976 165 E CB 0.000 29.730 29.700 0.050 0.000 0.812 165 E HN 0.000 8.426 8.360 0.110 0.000 0.440