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 2hfd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNDTPFDAL WQRMLARGWT PVSESRLDDW LTQAPDGVVL LSSDPKRTPE DATA SEQUENCE VSDNPVMIGE LLREFPDYTW QVAIADLEQS EAIGDRFGVF RFPATLVFTG DATA SEQUENCE GNYRGVLNGI HPWAELINLM RGLVEPQQER AS 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 4.460 4.480 -0.034 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 S N 2.206 117.907 115.700 0.002 0.000 2.509 2 S HA -0.090 4.388 4.470 0.013 0.000 0.287 2 S C -0.310 174.303 174.600 0.021 0.000 1.248 2 S CA 1.239 59.445 58.200 0.011 0.000 1.089 2 S CB -0.317 62.885 63.200 0.004 0.000 0.900 2 S HN 0.063 8.367 8.310 -0.009 0.000 0.496 3 N N 2.289 121.007 118.700 0.030 0.000 2.643 3 N HA -0.205 4.557 4.740 0.037 0.000 0.267 3 N C -1.642 173.901 175.510 0.055 0.000 1.158 3 N CA 0.630 53.703 53.050 0.037 0.000 0.684 3 N CB -0.645 37.860 38.487 0.030 0.000 0.879 3 N HN 0.316 8.713 8.380 0.028 0.000 0.553 4 D N -0.131 120.312 120.400 0.072 0.000 2.343 4 D HA 0.055 4.768 4.640 0.121 0.000 0.255 4 D C -0.666 175.696 176.300 0.103 0.000 1.187 4 D CA 0.803 54.869 54.000 0.110 0.000 0.875 4 D CB 0.913 41.800 40.800 0.144 0.000 1.136 4 D HN -0.000 8.409 8.370 0.065 0.000 0.469 5 T N 3.104 117.724 114.554 0.111 0.000 3.792 5 T HA 0.277 4.671 4.350 0.073 0.000 0.290 5 T C -1.161 173.592 174.700 0.088 0.000 0.946 5 T CA 0.754 62.903 62.100 0.082 0.000 1.172 5 T CB -0.071 68.831 68.868 0.057 0.000 1.095 5 T HN -0.041 8.281 8.240 0.137 0.000 0.453 6 P HA -0.169 4.295 4.420 0.074 0.000 0.211 6 P C 0.692 178.080 177.300 0.147 0.000 1.179 6 P CA 3.071 66.235 63.100 0.107 0.000 0.910 6 P CB -0.228 31.537 31.700 0.108 0.000 0.785 7 F N -2.255 117.729 119.950 0.055 0.000 2.171 7 F HA -0.430 4.141 4.527 0.073 0.000 0.300 7 F C 0.981 176.865 175.800 0.140 0.000 1.090 7 F CA 3.700 61.744 58.000 0.073 0.000 1.293 7 F CB 0.028 39.047 39.000 0.032 0.000 1.013 7 F HN 0.231 8.716 8.300 0.309 0.000 0.486 8 D N -0.175 120.314 120.400 0.148 0.000 2.092 8 D HA -0.486 4.253 4.640 0.164 0.000 0.193 8 D C 1.580 177.889 176.300 0.015 0.000 0.994 8 D CA 4.083 58.147 54.000 0.107 0.000 0.828 8 D CB -0.305 40.578 40.800 0.137 0.000 0.963 8 D HN 0.125 8.635 8.370 0.254 0.012 0.450 9 A N -0.785 122.042 122.820 0.011 0.000 1.877 9 A HA -0.207 4.095 4.320 -0.030 0.000 0.216 9 A C 2.324 179.881 177.584 -0.044 0.000 1.186 9 A CA 3.066 55.093 52.037 -0.018 0.000 0.620 9 A CB -0.503 18.497 19.000 -0.001 0.000 0.822 9 A HN 0.108 8.168 8.150 0.044 0.116 0.443 10 L N -2.635 118.560 121.223 -0.046 0.000 2.012 10 L HA -0.445 3.879 4.340 -0.026 0.000 0.210 10 L C 1.819 178.656 176.870 -0.056 0.000 1.073 10 L CA 2.784 57.593 54.840 -0.051 0.000 0.748 10 L CB -0.444 41.599 42.059 -0.027 0.000 0.891 10 L HN -0.006 8.209 8.230 -0.025 0.000 0.431 11 W N -1.076 119.963 121.300 -0.436 0.000 2.354 11 W HA -0.405 4.059 4.660 -0.327 0.000 0.315 11 W C 1.881 178.275 176.519 -0.208 0.000 1.206 11 W CA 3.068 60.172 57.345 -0.402 0.000 1.290 11 W CB -0.462 28.632 29.460 -0.611 0.000 1.152 11 W HN 0.485 8.401 8.180 -0.255 0.111 0.489 12 Q N -2.423 117.273 119.800 -0.173 0.000 2.181 12 Q HA -0.401 3.681 4.340 -0.429 0.000 0.205 12 Q C 2.987 178.869 176.000 -0.198 0.000 0.980 12 Q CA 3.209 58.852 55.803 -0.267 0.000 0.862 12 Q CB -0.833 27.795 28.738 -0.184 0.000 0.905 12 Q HN -0.317 7.905 8.270 -0.079 0.000 0.429 13 R N -0.660 119.757 120.500 -0.137 0.000 2.070 13 R HA -0.253 4.004 4.340 -0.137 0.000 0.232 13 R C 2.441 178.621 176.300 -0.200 0.000 1.138 13 R CA 2.548 58.565 56.100 -0.139 0.000 0.936 13 R CB -0.432 29.809 30.300 -0.098 0.000 0.839 13 R HN 0.216 8.310 8.270 -0.104 0.114 0.429 14 M N -2.724 116.765 119.600 -0.185 0.000 2.319 14 M HA -0.094 4.059 4.480 -0.546 0.000 0.265 14 M C 2.237 178.349 176.300 -0.314 0.000 1.068 14 M CA 2.975 58.070 55.300 -0.342 0.000 1.118 14 M CB 0.054 32.569 32.600 -0.141 0.000 1.395 14 M HN -0.670 7.562 8.290 -0.097 0.000 0.435 15 L N 1.593 122.702 121.223 -0.189 0.000 2.012 15 L HA -0.142 4.315 4.340 -0.071 -0.160 0.210 15 L C 2.727 179.479 176.870 -0.196 0.000 1.073 15 L CA 2.892 57.610 54.840 -0.203 0.000 0.748 15 L CB -0.802 40.999 42.059 -0.430 0.000 0.891 15 L HN 0.370 8.401 8.230 -0.179 0.091 0.431 16 A N -2.760 119.930 122.820 -0.216 0.000 2.172 16 A HA -0.154 4.079 4.320 -0.145 0.000 0.216 16 A C 0.879 178.347 177.584 -0.193 0.000 1.154 16 A CA 2.013 53.944 52.037 -0.176 0.000 0.701 16 A CB -0.667 18.238 19.000 -0.157 0.000 0.789 16 A HN -0.207 7.806 8.150 -0.229 0.000 0.465 17 R N -3.322 116.996 120.500 -0.304 0.000 2.299 17 R HA -0.052 4.133 4.340 -0.257 0.000 0.197 17 R C 0.295 176.424 176.300 -0.285 0.000 0.971 17 R CA -0.188 55.688 56.100 -0.373 0.000 1.030 17 R CB 0.237 30.136 30.300 -0.670 0.000 0.932 17 R HN -0.637 7.221 8.270 -0.358 0.197 0.477 18 G N -2.175 106.530 108.800 -0.158 0.000 2.141 18 G HA2 -0.195 3.793 3.960 0.047 0.000 0.164 18 G HA3 -0.195 3.805 3.960 0.067 0.000 0.164 18 G C -0.468 174.601 174.900 0.280 0.000 1.009 18 G CA -0.485 44.643 45.100 0.046 0.000 0.677 18 G HN -0.193 7.819 8.290 -0.175 0.173 0.508 19 W N 1.024 122.347 121.300 0.039 0.000 2.316 19 W HA 0.277 4.990 4.660 0.088 0.000 0.308 19 W C -0.118 176.433 176.519 0.053 0.000 1.106 19 W CA -3.255 54.127 57.345 0.062 0.000 1.262 19 W CB -1.003 28.496 29.460 0.065 0.000 1.233 19 W HN -0.757 7.461 8.180 0.064 0.000 0.447 20 T N 4.293 119.018 114.554 0.285 0.000 2.919 20 T HA 0.170 4.626 4.350 0.177 0.000 0.302 20 T C -1.665 173.077 174.700 0.070 0.000 1.031 20 T CA -1.587 60.630 62.100 0.196 0.000 1.127 20 T CB -0.513 68.560 68.868 0.341 0.000 0.952 20 T HN -0.066 8.358 8.240 0.308 0.000 0.540 21 P HA 0.551 5.383 4.420 0.268 -0.251 0.279 21 P C -0.968 176.256 177.300 -0.127 0.000 1.239 21 P CA -0.730 62.457 63.100 0.146 0.000 0.789 21 P CB 0.882 32.753 31.700 0.284 0.000 0.933 22 V N 3.362 123.168 119.914 -0.180 0.000 2.680 22 V HA 0.312 4.181 4.120 -0.420 0.000 0.309 22 V C -1.654 174.390 176.094 -0.083 0.000 1.052 22 V CA -2.365 59.731 62.300 -0.340 0.000 0.908 22 V CB 4.069 35.537 31.823 -0.593 0.000 1.001 22 V HN 0.630 8.698 8.190 -0.038 0.100 0.431 23 S N 4.612 120.310 115.700 -0.003 0.000 2.722 23 S HA 0.294 4.776 4.470 0.019 0.000 0.292 23 S C 0.024 174.634 174.600 0.015 0.000 1.135 23 S CA -2.369 55.850 58.200 0.032 0.000 1.003 23 S CB 1.819 65.067 63.200 0.081 0.000 1.067 23 S HN 0.102 8.433 8.310 0.034 0.000 0.546 24 E N 2.936 123.142 120.200 0.009 0.000 2.023 24 E HA -0.325 4.014 4.350 -0.017 0.000 0.196 24 E C 2.126 178.737 176.600 0.018 0.000 1.003 24 E CA 3.537 59.937 56.400 0.001 0.000 0.809 24 E CB -0.027 29.672 29.700 -0.001 0.000 0.755 24 E HN 0.289 8.966 8.360 0.012 -0.310 0.449 25 S N -1.462 114.259 115.700 0.034 0.000 2.515 25 S HA -0.169 4.319 4.470 0.031 0.000 0.231 25 S C 1.458 176.101 174.600 0.071 0.000 0.987 25 S CA 1.893 60.119 58.200 0.042 0.000 0.936 25 S CB -0.313 62.912 63.200 0.041 0.000 0.766 25 S HN 0.201 8.532 8.310 0.035 0.000 0.528 26 R N -0.850 119.712 120.500 0.103 0.000 2.312 26 R HA 0.082 4.530 4.340 0.181 0.000 0.205 26 R C 1.273 177.714 176.300 0.235 0.000 0.904 26 R CA -0.135 56.084 56.100 0.198 0.000 1.052 26 R CB -0.436 30.031 30.300 0.278 0.000 1.014 26 R HN -0.781 7.341 8.270 0.082 0.197 0.503 27 L N 1.284 122.564 121.223 0.095 0.000 2.056 27 L HA -0.226 4.135 4.340 0.035 0.000 0.207 27 L C 0.952 177.846 176.870 0.040 0.000 1.078 27 L CA 3.541 58.398 54.840 0.028 0.000 0.749 27 L CB -0.757 41.261 42.059 -0.070 0.000 0.901 27 L HN -0.373 7.717 8.230 0.056 0.174 0.433 28 D N -1.843 118.577 120.400 0.033 0.000 2.144 28 D HA -0.319 4.311 4.640 -0.017 0.000 0.200 28 D C 1.637 177.968 176.300 0.051 0.000 0.978 28 D CA 3.750 57.761 54.000 0.019 0.000 0.833 28 D CB 0.066 40.876 40.800 0.015 0.000 0.961 28 D HN -0.312 8.080 8.370 0.036 0.000 0.470 29 D N 0.418 120.872 120.400 0.089 0.000 2.078 29 D HA -0.292 4.363 4.640 0.026 0.000 0.193 29 D C 1.918 178.263 176.300 0.075 0.000 0.990 29 D CA 3.612 57.654 54.000 0.070 0.000 0.827 29 D CB 0.239 41.091 40.800 0.087 0.000 0.975 29 D HN -0.778 7.580 8.370 0.104 0.075 0.451 30 W N -0.626 120.661 121.300 -0.022 0.000 2.321 30 W HA -0.410 4.249 4.660 -0.002 0.000 0.306 30 W C 2.097 178.597 176.519 -0.032 0.000 1.217 30 W CA 4.154 61.488 57.345 -0.017 0.000 1.257 30 W CB 0.224 29.677 29.460 -0.012 0.000 1.145 30 W HN 0.288 8.598 8.180 0.409 0.115 0.509 31 L N -1.636 119.686 121.223 0.165 0.000 2.042 31 L HA -0.379 4.007 4.340 0.076 0.000 0.210 31 L C 1.588 178.481 176.870 0.037 0.000 1.076 31 L CA 3.567 58.440 54.840 0.055 0.000 0.749 31 L CB -0.435 41.596 42.059 -0.047 0.000 0.893 31 L HN -0.150 8.168 8.230 0.161 0.009 0.432 32 T N -3.987 110.578 114.554 0.018 0.000 3.014 32 T HA -0.144 4.209 4.350 0.005 0.000 0.263 32 T C 1.460 176.144 174.700 -0.026 0.000 1.078 32 T CA 2.150 64.249 62.100 -0.002 0.000 1.135 32 T CB 0.090 68.955 68.868 -0.005 0.000 0.895 32 T HN -0.604 7.650 8.240 0.024 0.000 0.480 33 Q N -1.382 118.383 119.800 -0.057 0.000 2.269 33 Q HA -0.016 4.270 4.340 -0.091 0.000 0.201 33 Q C 0.193 176.132 176.000 -0.102 0.000 0.946 33 Q CA 0.511 56.246 55.803 -0.113 0.000 0.877 33 Q CB 0.901 29.506 28.738 -0.221 0.000 0.963 33 Q HN -0.405 7.749 8.270 -0.047 0.088 0.472 34 A N 0.326 123.112 122.820 -0.058 0.000 2.327 34 A HA 0.272 4.567 4.320 -0.042 0.000 0.283 34 A C -1.757 175.822 177.584 -0.008 0.000 1.127 34 A CA -2.519 49.511 52.037 -0.012 0.000 0.810 34 A CB 0.076 19.137 19.000 0.102 0.000 1.066 34 A HN -0.299 7.836 8.150 -0.026 0.000 0.492 35 P HA -0.063 4.341 4.420 -0.027 0.000 0.218 35 P C -1.126 176.120 177.300 -0.090 0.000 1.152 35 P CA 0.919 63.995 63.100 -0.040 0.000 0.826 35 P CB 0.833 32.512 31.700 -0.035 0.000 0.790 36 D N -5.693 114.625 120.400 -0.138 0.000 2.671 36 D HA 0.278 4.794 4.640 -0.206 0.000 0.273 36 D C -1.375 174.852 176.300 -0.122 0.000 1.264 36 D CA -0.657 53.167 54.000 -0.294 0.000 0.788 36 D CB 2.990 43.317 40.800 -0.788 0.000 1.324 36 D HN -0.781 7.537 8.370 -0.085 0.000 0.424 37 G N -2.734 106.082 108.800 0.027 0.000 2.341 37 G HA2 0.232 4.551 3.960 0.535 0.000 0.293 37 G HA3 0.232 4.464 3.960 0.262 -0.114 0.293 37 G C -3.401 171.731 174.900 0.387 0.000 1.298 37 G CA 0.503 45.806 45.100 0.339 0.000 0.868 37 G HN -0.335 7.917 8.290 -0.063 0.000 0.540 38 V N -5.305 114.759 119.914 0.251 0.000 2.925 38 V HA 0.806 5.132 4.120 0.162 -0.110 0.311 38 V C -2.174 173.947 176.094 0.046 0.000 1.104 38 V CA -2.948 59.422 62.300 0.118 0.000 0.954 38 V CB 3.504 35.309 31.823 -0.030 0.000 1.022 38 V HN 0.065 8.375 8.190 0.199 0.000 0.427 39 V N 2.750 122.719 119.914 0.091 0.000 2.448 39 V HA 0.772 5.101 4.120 -0.053 -0.241 0.295 39 V C -1.161 174.932 176.094 -0.003 0.000 1.025 39 V CA -2.135 60.189 62.300 0.040 0.000 0.859 39 V CB 2.541 34.442 31.823 0.130 0.000 0.988 39 V HN 0.983 9.141 8.190 0.126 0.108 0.431 40 L N 7.608 128.803 121.223 -0.047 0.000 2.257 40 L HA 0.364 4.867 4.340 -0.017 -0.173 0.290 40 L C -1.367 175.501 176.870 -0.002 0.000 1.044 40 L CA -0.856 53.971 54.840 -0.021 0.000 0.810 40 L CB 0.738 42.789 42.059 -0.013 0.000 1.193 40 L HN 0.909 9.095 8.230 -0.073 0.000 0.425 41 L N 5.201 126.429 121.223 0.008 0.000 2.257 41 L HA 0.232 4.556 4.340 -0.027 0.000 0.290 41 L C -1.249 175.632 176.870 0.019 0.000 1.044 41 L CA -0.305 54.534 54.840 -0.003 0.000 0.810 41 L CB 0.438 42.495 42.059 -0.003 0.000 1.193 41 L HN -0.104 8.136 8.230 0.016 0.000 0.425 42 S N 3.494 119.204 115.700 0.016 0.000 2.667 42 S HA 0.292 4.801 4.470 0.065 0.000 0.304 42 S C -0.262 174.276 174.600 -0.103 0.000 1.135 42 S CA -1.679 56.560 58.200 0.065 0.000 1.125 42 S CB 0.315 63.676 63.200 0.269 0.000 0.996 42 S HN -0.270 8.030 8.310 -0.016 0.000 0.474 43 S N 6.928 122.553 115.700 -0.124 0.000 2.432 43 S HA 0.067 4.321 4.470 -0.361 0.000 0.203 43 S C -1.024 173.438 174.600 -0.229 0.000 0.987 43 S CA 1.526 59.587 58.200 -0.232 0.000 0.908 43 S CB 1.018 64.127 63.200 -0.150 0.000 0.883 43 S HN 0.413 8.693 8.310 -0.051 0.000 0.577 44 D N -1.538 118.798 120.400 -0.106 0.000 2.837 44 D HA 0.259 4.875 4.640 -0.040 0.000 0.220 44 D C -2.757 173.544 176.300 0.002 0.000 1.236 44 D CA -2.292 51.675 54.000 -0.055 0.000 0.838 44 D CB 1.112 41.869 40.800 -0.072 0.000 1.647 44 D HN -0.325 7.998 8.370 -0.078 0.000 0.486 45 P HA 0.068 4.530 4.420 0.069 0.000 0.269 45 P C -0.211 177.114 177.300 0.041 0.000 1.209 45 P CA -0.263 62.869 63.100 0.054 0.000 0.776 45 P CB 0.685 32.422 31.700 0.062 0.000 0.876 46 K N 2.270 122.706 120.400 0.060 0.000 2.167 46 K HA -0.196 4.150 4.320 0.044 0.000 0.203 46 K C 0.543 177.168 176.600 0.042 0.000 1.052 46 K CA 2.059 58.382 56.287 0.060 0.000 0.956 46 K CB 0.429 32.990 32.500 0.102 0.000 0.735 46 K HN 0.491 8.785 8.250 0.074 0.000 0.451 47 R N -5.217 115.307 120.500 0.040 0.000 3.352 47 R HA -0.018 4.336 4.340 0.023 0.000 0.036 47 R C -1.876 174.439 176.300 0.025 0.000 0.806 47 R CA 0.187 56.303 56.100 0.027 0.000 2.826 47 R CB 0.892 31.205 30.300 0.020 0.000 1.183 47 R HN -0.107 8.192 8.270 0.048 0.000 0.505 48 T N -0.172 114.396 114.554 0.024 0.000 0.541 48 T HA -0.053 4.306 4.350 0.015 0.000 0.774 48 T C -1.641 173.056 174.700 -0.005 0.000 0.992 48 T CA 0.707 62.816 62.100 0.016 0.000 4.077 48 T CB -0.426 68.461 68.868 0.032 0.000 2.303 48 T HN -0.020 8.237 8.240 0.029 0.000 0.398 49 P HA -0.090 4.300 4.420 -0.050 0.000 0.214 49 P C -0.629 176.657 177.300 -0.023 0.000 1.163 49 P CA 1.781 64.852 63.100 -0.050 0.000 0.889 49 P CB 0.480 32.117 31.700 -0.105 0.000 0.790 50 E N -4.115 116.078 120.200 -0.010 0.000 3.018 50 E HA 0.042 4.392 4.350 0.000 0.000 0.293 50 E C -0.123 176.487 176.600 0.016 0.000 0.886 50 E CA 0.079 56.481 56.400 0.003 0.000 1.132 50 E CB 1.316 31.019 29.700 0.005 0.000 2.610 50 E HN 0.037 8.390 8.360 -0.011 0.000 0.572 51 V N -2.579 117.350 119.914 0.025 0.000 3.889 51 V HA 0.162 4.307 4.120 0.041 0.000 0.184 51 V C 0.725 176.851 176.094 0.053 0.000 1.311 51 V CA 0.941 63.264 62.300 0.039 0.000 1.277 51 V CB 1.123 32.970 31.823 0.039 0.000 1.364 51 V HN -0.352 7.852 8.190 0.023 0.000 0.567 52 S N -0.524 115.206 115.700 0.050 0.000 2.503 52 S HA -0.053 4.466 4.470 0.081 0.000 0.217 52 S C 0.499 175.137 174.600 0.064 0.000 0.999 52 S CA 1.019 59.257 58.200 0.063 0.000 0.914 52 S CB -0.339 62.891 63.200 0.050 0.000 0.782 52 S HN -0.120 8.213 8.310 0.038 0.000 0.520 53 D N -1.605 118.823 120.400 0.048 0.000 2.394 53 D HA -0.288 4.374 4.640 0.037 0.000 0.169 53 D C -1.708 174.623 176.300 0.052 0.000 1.214 53 D CA 1.799 55.830 54.000 0.051 0.000 1.131 53 D CB -0.582 40.260 40.800 0.069 0.000 1.157 53 D HN 0.094 8.445 8.370 0.038 0.042 0.455 54 N N -3.030 115.697 118.700 0.045 0.000 2.468 54 N HA -0.158 4.589 4.740 0.011 0.000 0.274 54 N C -2.219 173.315 175.510 0.041 0.000 1.380 54 N CA -0.087 52.978 53.050 0.025 0.000 0.782 54 N CB 0.340 38.830 38.487 0.005 0.000 0.898 54 N HN -0.686 7.573 8.380 0.050 0.151 0.496 55 P HA 0.345 4.841 4.420 0.126 0.000 0.256 55 P C -0.160 177.206 177.300 0.109 0.000 1.384 55 P CA -0.208 62.974 63.100 0.135 0.000 0.879 55 P CB 0.330 32.199 31.700 0.281 0.000 1.403 56 V N 2.748 122.669 119.914 0.013 0.000 2.324 56 V HA -0.449 3.671 4.120 -0.001 0.000 0.250 56 V C 1.381 177.432 176.094 -0.071 0.000 1.060 56 V CA 4.065 66.347 62.300 -0.030 0.000 1.042 56 V CB -0.356 31.418 31.823 -0.082 0.000 0.650 56 V HN -0.024 8.066 8.190 -0.007 0.096 0.450 57 M N -2.333 117.174 119.600 -0.155 0.000 2.358 57 M HA -0.232 3.922 4.480 -0.542 0.000 0.264 57 M C 1.740 177.984 176.300 -0.092 0.000 1.064 57 M CA 2.445 57.528 55.300 -0.361 0.000 1.093 57 M CB -1.606 30.683 32.600 -0.518 0.000 1.401 57 M HN -0.280 7.923 8.290 -0.120 0.014 0.440 58 I N -1.149 119.455 120.570 0.058 0.000 2.315 58 I HA -0.282 3.970 4.170 0.136 0.000 0.248 58 I C 1.948 178.128 176.117 0.106 0.000 1.117 58 I CA 1.958 63.326 61.300 0.114 0.000 1.404 58 I CB -1.813 36.263 38.000 0.127 0.000 1.071 58 I HN -0.038 8.054 8.210 0.062 0.156 0.419 59 G N -0.448 108.446 108.800 0.156 0.000 2.404 59 G HA2 -0.305 3.778 3.960 0.205 0.000 0.215 59 G HA3 -0.305 3.782 3.960 0.211 0.000 0.215 59 G C 1.499 176.463 174.900 0.106 0.000 1.174 59 G CA 1.992 47.198 45.100 0.177 0.000 0.780 59 G HN -0.432 7.858 8.290 0.159 0.096 0.537 60 E N 0.737 120.976 120.200 0.065 0.000 2.204 60 E HA -0.255 4.138 4.350 0.072 0.000 0.194 60 E C 2.192 178.887 176.600 0.158 0.000 0.989 60 E CA 1.932 58.376 56.400 0.072 0.000 0.824 60 E CB -0.453 29.241 29.700 -0.009 0.000 0.756 60 E HN -0.759 7.613 8.360 0.022 0.000 0.477 61 L N -0.046 121.321 121.223 0.240 0.000 1.976 61 L HA -0.284 4.285 4.340 0.382 0.000 0.209 61 L C 2.071 178.955 176.870 0.023 0.000 1.071 61 L CA 2.903 57.901 54.840 0.263 0.000 0.746 61 L CB -0.227 42.003 42.059 0.285 0.000 0.890 61 L HN -0.493 7.739 8.230 0.192 0.114 0.432 62 L N -2.035 119.128 121.223 -0.099 0.000 2.191 62 L HA -0.310 3.710 4.340 -0.533 0.000 0.212 62 L C 2.521 179.373 176.870 -0.029 0.000 1.103 62 L CA 3.064 57.687 54.840 -0.362 0.000 0.769 62 L CB -0.834 40.879 42.059 -0.577 0.000 0.908 62 L HN -0.520 7.674 8.230 -0.060 0.000 0.438 63 R N -2.643 117.899 120.500 0.070 0.000 2.307 63 R HA -0.119 4.373 4.340 0.253 0.000 0.199 63 R C 0.965 177.318 176.300 0.088 0.000 1.000 63 R CA 0.703 56.891 56.100 0.148 0.000 1.023 63 R CB -0.664 29.709 30.300 0.121 0.000 0.908 63 R HN -0.514 7.646 8.270 0.050 0.140 0.473 64 E N -1.905 118.265 120.200 -0.050 0.000 2.482 64 E HA -0.116 4.160 4.350 -0.123 0.000 0.196 64 E C -0.008 176.365 176.600 -0.378 0.000 1.047 64 E CA 1.131 57.380 56.400 -0.252 0.000 0.869 64 E CB 0.021 29.468 29.700 -0.422 0.000 0.836 64 E HN -0.565 7.707 8.360 -0.056 0.054 0.520 65 F N 0.223 120.324 119.950 0.252 0.000 2.371 65 F HA 0.484 5.149 4.527 0.231 0.000 0.343 65 F C -1.120 174.894 175.800 0.357 0.000 1.150 65 F CA -3.313 54.902 58.000 0.359 0.000 1.220 65 F CB 0.355 39.747 39.000 0.652 0.000 1.475 65 F HN -0.604 7.781 8.300 0.239 0.058 0.521 66 P HA 0.125 4.699 4.420 0.258 0.000 0.236 66 P C -0.655 176.707 177.300 0.105 0.000 1.177 66 P CA 0.672 63.893 63.100 0.201 0.000 0.773 66 P CB 0.211 31.981 31.700 0.115 0.000 0.878 67 D N -3.103 117.307 120.400 0.018 0.000 2.224 67 D HA -0.130 4.438 4.640 -0.120 0.000 0.205 67 D C -0.106 176.015 176.300 -0.300 0.000 0.965 67 D CA 1.784 55.668 54.000 -0.194 0.000 0.852 67 D CB -0.008 40.577 40.800 -0.359 0.000 0.947 67 D HN 0.141 8.509 8.370 0.082 0.052 0.494 68 Y N -1.537 118.752 120.300 -0.018 0.000 2.335 68 Y HA 0.158 4.534 4.550 -0.291 0.000 0.339 68 Y C -0.564 175.142 175.900 -0.324 0.000 0.987 68 Y CA -1.519 56.390 58.100 -0.317 0.000 1.140 68 Y CB 0.669 38.708 38.460 -0.702 0.000 1.173 68 Y HN -0.786 7.515 8.280 0.089 0.033 0.486 69 T N 1.897 116.393 114.554 -0.097 0.000 2.776 69 T HA 0.100 4.513 4.350 0.104 0.000 0.292 69 T C -0.436 174.234 174.700 -0.050 0.000 0.921 69 T CA -0.357 61.739 62.100 -0.005 0.000 1.038 69 T CB -0.114 68.771 68.868 0.028 0.000 0.910 69 T HN 0.299 8.494 8.240 -0.076 0.000 0.536 70 W N 6.672 128.063 121.300 0.152 0.000 2.507 70 W HA -0.069 4.653 4.660 0.103 0.000 0.334 70 W C -0.722 175.857 176.519 0.101 0.000 1.165 70 W CA -0.709 56.704 57.345 0.113 0.000 1.460 70 W CB -0.476 29.044 29.460 0.099 0.000 1.404 70 W HN 0.388 8.801 8.180 0.389 0.000 0.435 71 Q N 4.177 124.144 119.800 0.279 0.000 2.344 71 Q HA 0.074 4.575 4.340 0.267 0.000 0.253 71 Q C -0.758 175.363 176.000 0.202 0.000 1.050 71 Q CA -0.326 55.642 55.803 0.276 0.000 0.912 71 Q CB 0.356 29.304 28.738 0.350 0.000 1.258 71 Q HN 0.027 8.424 8.270 0.212 0.000 0.443 72 V N 6.982 126.941 119.914 0.075 0.000 2.389 72 V HA 0.231 4.453 4.120 -0.145 -0.189 0.264 72 V C -1.552 174.457 176.094 -0.142 0.000 1.049 72 V CA -0.817 61.374 62.300 -0.182 0.000 0.932 72 V CB -0.690 30.709 31.823 -0.707 0.000 1.011 72 V HN 0.243 8.505 8.190 0.120 0.000 0.475 73 A N 7.928 130.640 122.820 -0.180 0.000 2.287 73 A HA 0.977 5.371 4.320 -0.246 -0.221 0.317 73 A C -1.250 176.242 177.584 -0.154 0.000 1.220 73 A CA -2.340 49.531 52.037 -0.277 0.000 0.835 73 A CB 2.708 21.346 19.000 -0.604 0.000 1.180 73 A HN 1.047 9.000 8.150 -0.150 0.106 0.500 74 I N -1.811 118.751 120.570 -0.013 0.000 2.441 74 I HA 0.762 5.082 4.170 0.023 -0.136 0.295 74 I C -1.695 174.470 176.117 0.080 0.000 0.994 74 I CA -2.443 58.920 61.300 0.104 0.000 1.144 74 I CB 2.525 40.740 38.000 0.358 0.000 1.314 74 I HN 0.282 8.507 8.210 0.026 0.000 0.445 75 A N 3.838 126.626 122.820 -0.054 0.000 2.320 75 A HA 0.632 5.072 4.320 -0.074 -0.164 0.334 75 A C -0.909 176.433 177.584 -0.404 0.000 1.147 75 A CA -2.187 49.764 52.037 -0.143 0.000 0.820 75 A CB 2.553 21.482 19.000 -0.118 0.000 1.218 75 A HN -0.084 8.035 8.150 -0.052 0.000 0.482 76 D N -0.532 119.596 120.400 -0.452 0.000 2.361 76 D HA -0.102 3.784 4.640 -1.256 0.000 0.239 76 D C 1.824 177.937 176.300 -0.312 0.000 1.200 76 D CA -0.397 53.234 54.000 -0.614 0.000 0.915 76 D CB 1.809 42.425 40.800 -0.308 0.000 1.170 76 D HN 0.109 8.338 8.370 -0.234 0.000 0.444 77 L N 2.083 123.139 121.223 -0.279 0.000 1.989 77 L HA -0.094 4.080 4.340 -0.546 -0.162 0.211 77 L C 1.166 177.881 176.870 -0.259 0.000 1.071 77 L CA 2.831 57.407 54.840 -0.440 0.000 0.749 77 L CB 0.256 41.932 42.059 -0.638 0.000 0.890 77 L HN 0.319 8.447 8.230 -0.169 0.000 0.431 78 E N -3.288 116.809 120.200 -0.171 0.000 2.274 78 E HA -0.316 3.962 4.350 -0.118 0.000 0.194 78 E C 2.689 179.235 176.600 -0.091 0.000 0.996 78 E CA 2.646 58.979 56.400 -0.111 0.000 0.840 78 E CB -0.455 29.205 29.700 -0.066 0.000 0.772 78 E HN -0.249 8.240 8.360 -0.150 -0.219 0.491 79 Q N -1.101 118.639 119.800 -0.100 0.000 2.137 79 Q HA -0.206 4.103 4.340 -0.051 0.000 0.198 79 Q C 2.281 178.232 176.000 -0.082 0.000 0.960 79 Q CA 2.203 57.960 55.803 -0.076 0.000 0.847 79 Q CB -0.431 28.264 28.738 -0.073 0.000 0.915 79 Q HN -0.538 7.714 8.270 -0.126 -0.057 0.448 80 S N 1.116 116.749 115.700 -0.112 0.000 2.370 80 S HA -0.348 4.075 4.470 -0.077 0.000 0.226 80 S C 2.241 176.798 174.600 -0.072 0.000 1.033 80 S CA 4.420 62.564 58.200 -0.094 0.000 1.011 80 S CB -0.547 62.584 63.200 -0.116 0.000 0.852 80 S HN 0.481 8.518 8.310 -0.147 0.184 0.457 81 E N 0.731 120.880 120.200 -0.085 0.000 2.077 81 E HA -0.347 3.967 4.350 -0.059 0.000 0.193 81 E C 2.164 178.739 176.600 -0.042 0.000 0.989 81 E CA 2.809 59.170 56.400 -0.065 0.000 0.800 81 E CB -0.480 29.173 29.700 -0.077 0.000 0.746 81 E HN -0.680 7.614 8.360 -0.110 0.000 0.452 82 A N -0.401 122.395 122.820 -0.041 0.000 1.897 82 A HA -0.163 4.144 4.320 -0.022 0.000 0.215 82 A C 2.396 179.972 177.584 -0.014 0.000 1.181 82 A CA 2.917 54.939 52.037 -0.025 0.000 0.620 82 A CB -0.575 18.411 19.000 -0.024 0.000 0.821 82 A HN -0.646 7.391 8.150 -0.053 0.081 0.443 83 I N -1.763 118.795 120.570 -0.020 0.000 2.252 83 I HA -0.513 3.657 4.170 -0.001 0.000 0.245 83 I C 1.956 178.088 176.117 0.025 0.000 1.102 83 I CA 3.743 65.038 61.300 -0.009 0.000 1.385 83 I CB -0.220 37.757 38.000 -0.038 0.000 1.064 83 I HN 0.489 8.570 8.210 -0.034 0.109 0.414 84 G N -0.956 107.851 108.800 0.012 0.000 2.446 84 G HA2 -0.467 3.534 3.960 0.068 0.000 0.217 84 G HA3 -0.467 3.502 3.960 0.014 0.000 0.217 84 G C 0.578 175.503 174.900 0.042 0.000 1.168 84 G CA 2.300 47.422 45.100 0.037 0.000 0.771 84 G HN 0.210 8.386 8.290 -0.012 0.106 0.551 85 D N 2.166 122.572 120.400 0.010 0.000 2.116 85 D HA -0.358 4.274 4.640 -0.013 0.000 0.193 85 D C 1.973 178.274 176.300 0.002 0.000 0.998 85 D CA 3.139 57.137 54.000 -0.003 0.000 0.836 85 D CB 0.211 41.004 40.800 -0.011 0.000 0.951 85 D HN -0.299 8.070 8.370 -0.001 0.000 0.449 86 R N -1.862 118.651 120.500 0.022 0.000 2.115 86 R HA -0.233 4.104 4.340 -0.005 0.000 0.230 86 R C 1.547 177.871 176.300 0.041 0.000 1.111 86 R CA 2.385 58.498 56.100 0.022 0.000 0.976 86 R CB 0.128 30.446 30.300 0.029 0.000 0.870 86 R HN -0.503 7.706 8.270 0.023 0.074 0.445 87 F N -1.438 118.462 119.950 -0.083 0.000 2.387 87 F HA -0.004 4.465 4.527 -0.096 0.000 0.294 87 F C 0.064 175.781 175.800 -0.137 0.000 1.093 87 F CA 1.183 59.122 58.000 -0.103 0.000 1.420 87 F CB 1.497 40.444 39.000 -0.088 0.000 1.086 87 F HN -0.536 7.737 8.300 0.179 0.134 0.531 88 G N -0.466 108.301 108.800 -0.055 0.000 2.427 88 G HA2 -0.358 3.524 3.960 -0.130 0.000 0.193 88 G HA3 -0.358 3.442 3.960 -0.267 0.000 0.193 88 G C -1.716 173.056 174.900 -0.213 0.000 1.086 88 G CA -0.337 44.661 45.100 -0.171 0.000 0.818 88 G HN 0.111 8.323 8.290 0.044 0.105 0.490 89 V N -2.788 117.049 119.914 -0.128 0.000 3.096 89 V HA 0.166 3.954 4.120 -0.552 0.000 0.319 89 V C -0.345 175.588 176.094 -0.268 0.000 1.082 89 V CA -1.756 60.381 62.300 -0.272 0.000 1.022 89 V CB 1.280 33.081 31.823 -0.038 0.000 1.103 89 V HN -0.663 7.510 8.190 -0.028 0.000 0.455 90 F N 1.809 121.839 119.950 0.133 0.000 2.059 90 F HA -0.013 4.550 4.527 0.060 0.000 0.289 90 F C 0.985 176.775 175.800 -0.016 0.000 1.128 90 F CA 2.090 60.145 58.000 0.093 0.000 1.181 90 F CB 0.241 39.381 39.000 0.233 0.000 1.012 90 F HN 0.150 8.216 8.300 -0.390 0.000 0.473 91 R N -5.167 115.435 120.500 0.170 0.000 1.961 91 R HA -0.024 4.304 4.340 -0.020 0.000 0.056 91 R C -1.997 174.274 176.300 -0.048 0.000 0.825 91 R CA 0.250 56.319 56.100 -0.051 0.000 3.086 91 R CB -0.044 30.126 30.300 -0.216 0.000 1.119 91 R HN -0.474 8.029 8.270 0.388 0.000 0.539 92 F N 1.650 121.685 119.950 0.142 0.000 2.569 92 F HA -0.091 4.477 4.527 0.069 0.000 0.395 92 F C -1.259 174.587 175.800 0.077 0.000 1.028 92 F CA -1.090 56.972 58.000 0.104 0.000 1.158 92 F CB -0.201 38.881 39.000 0.135 0.000 1.023 92 F HN -0.341 8.006 8.300 0.079 0.000 0.547 93 P HA 0.132 4.688 4.420 0.094 -0.080 0.281 93 P C -1.424 175.954 177.300 0.129 0.000 1.252 93 P CA -0.794 62.378 63.100 0.119 0.000 0.778 93 P CB 0.518 32.263 31.700 0.074 0.000 0.895 94 A N 2.450 125.327 122.820 0.095 0.000 2.438 94 A HA 0.203 4.566 4.320 0.071 0.000 0.301 94 A C -2.365 175.236 177.584 0.028 0.000 1.101 94 A CA -0.110 51.969 52.037 0.069 0.000 0.621 94 A CB 2.082 21.128 19.000 0.076 0.000 1.350 94 A HN -0.147 8.051 8.150 0.079 0.000 0.496 95 T N 2.193 116.743 114.554 -0.007 0.000 2.747 95 T HA 0.173 4.610 4.350 -0.053 -0.119 0.301 95 T C -0.885 173.757 174.700 -0.096 0.000 0.952 95 T CA 0.675 62.740 62.100 -0.057 0.000 0.983 95 T CB 0.144 68.959 68.868 -0.088 0.000 0.930 95 T HN 0.269 8.509 8.240 0.000 0.000 0.494 96 L N 9.123 130.283 121.223 -0.106 0.000 2.275 96 L HA 0.363 4.686 4.340 -0.249 -0.132 0.288 96 L C -1.633 174.968 176.870 -0.448 0.000 1.046 96 L CA -0.242 54.443 54.840 -0.258 0.000 0.805 96 L CB 0.830 42.767 42.059 -0.203 0.000 1.193 96 L HN 0.879 9.078 8.230 -0.053 0.000 0.426 97 V N 3.793 123.354 119.914 -0.587 0.000 2.427 97 V HA 0.429 4.447 4.120 -0.171 0.000 0.286 97 V C -2.319 173.402 176.094 -0.622 0.000 1.034 97 V CA -2.139 59.916 62.300 -0.409 0.000 0.893 97 V CB 2.188 33.880 31.823 -0.218 0.000 0.982 97 V HN 0.324 8.151 8.190 -0.604 0.000 0.452 98 F N 8.295 128.264 119.950 0.031 0.000 2.540 98 F HA 0.741 5.420 4.527 0.039 -0.128 0.317 98 F C -1.110 174.688 175.800 -0.003 0.000 1.104 98 F CA -1.569 56.454 58.000 0.038 0.000 0.913 98 F CB 3.774 42.815 39.000 0.069 0.000 1.170 98 F HN 0.099 8.511 8.300 0.187 0.000 0.450 99 T N 1.009 115.641 114.554 0.130 0.000 2.956 99 T HA 0.230 4.564 4.350 -0.026 0.000 0.312 99 T C 0.292 175.004 174.700 0.021 0.000 1.151 99 T CA -0.557 61.537 62.100 -0.011 0.000 1.024 99 T CB 2.775 71.539 68.868 -0.172 0.000 1.140 99 T HN 0.475 8.810 8.240 0.159 0.000 0.473 100 G N 5.393 114.192 108.800 -0.001 0.000 2.341 100 G HA2 -0.455 3.511 3.960 0.010 0.000 0.292 100 G HA3 -0.455 3.511 3.960 0.010 0.000 0.292 100 G C 0.233 175.164 174.900 0.052 0.000 1.021 100 G CA 1.131 46.242 45.100 0.018 0.000 0.905 100 G HN 0.740 9.011 8.290 -0.031 0.000 0.508 101 G N -3.651 105.194 108.800 0.075 0.000 2.166 101 G HA2 -0.537 3.475 3.960 0.087 0.000 0.260 101 G HA3 -0.537 3.462 3.960 0.066 0.000 0.260 101 G C -0.603 174.387 174.900 0.150 0.000 0.986 101 G CA 0.003 45.159 45.100 0.093 0.000 0.683 101 G HN 0.339 8.658 8.290 0.073 0.015 0.527 102 N N -1.160 117.652 118.700 0.187 0.000 2.453 102 N HA 0.198 5.094 4.740 0.260 0.000 0.290 102 N C -2.312 173.423 175.510 0.376 0.000 1.250 102 N CA -1.087 52.108 53.050 0.241 0.000 0.815 102 N CB 3.389 41.962 38.487 0.143 0.000 1.381 102 N HN -0.223 8.056 8.380 0.155 0.194 0.510 103 Y N 0.901 121.347 120.300 0.243 0.000 2.350 103 Y HA 0.008 4.662 4.550 0.173 0.000 0.340 103 Y C -0.087 175.825 175.900 0.021 0.000 1.006 103 Y CA 0.926 59.139 58.100 0.187 0.000 1.166 103 Y CB 1.039 39.698 38.460 0.331 0.000 1.168 103 Y HN 0.429 8.963 8.280 0.423 0.000 0.502 104 R N 7.375 127.581 120.500 -0.489 0.000 2.052 104 R HA -0.066 4.119 4.340 -0.259 0.000 0.226 104 R C -0.169 175.716 176.300 -0.690 0.000 1.145 104 R CA 0.791 56.619 56.100 -0.452 0.000 0.952 104 R CB 1.196 31.292 30.300 -0.340 0.000 0.847 104 R HN 0.180 8.137 8.270 -0.522 0.000 0.431 105 G N -6.130 101.966 108.800 -1.173 0.000 2.333 105 G HA2 0.024 3.336 3.960 -1.081 0.000 0.288 105 G HA3 0.024 3.693 3.960 -0.486 0.000 0.288 105 G C -3.490 171.027 174.900 -0.639 0.000 1.286 105 G CA -0.296 44.254 45.100 -0.918 0.000 0.865 105 G HN -0.728 6.764 8.290 -1.331 0.000 0.506 106 V N -0.182 119.591 119.914 -0.234 0.000 2.588 106 V HA 0.703 4.872 4.120 -0.166 -0.148 0.304 106 V C -1.289 174.752 176.094 -0.088 0.000 1.042 106 V CA -3.057 59.180 62.300 -0.105 0.000 0.877 106 V CB 2.677 34.536 31.823 0.060 0.000 0.996 106 V HN 0.122 8.216 8.190 -0.160 0.000 0.425 107 L N 7.189 128.359 121.223 -0.088 0.000 2.363 107 L HA 0.115 4.412 4.340 -0.071 0.000 0.286 107 L C -0.691 176.166 176.870 -0.021 0.000 1.106 107 L CA -0.020 54.782 54.840 -0.063 0.000 0.859 107 L CB -1.219 40.799 42.059 -0.069 0.000 1.223 107 L HN 0.705 8.873 8.230 -0.103 0.000 0.446 108 N N 2.444 121.132 118.700 -0.020 0.000 2.412 108 N HA -0.072 4.671 4.740 0.005 0.000 0.184 108 N C -0.175 175.340 175.510 0.008 0.000 1.101 108 N CA 0.347 53.393 53.050 -0.008 0.000 0.881 108 N CB 0.675 39.143 38.487 -0.031 0.000 0.969 108 N HN -0.439 7.921 8.380 -0.033 0.000 0.459 109 G N -1.771 107.035 108.800 0.010 0.000 2.415 109 G HA2 0.049 4.032 3.960 0.038 0.000 0.269 109 G HA3 0.049 4.025 3.960 0.026 0.000 0.269 109 G C -1.588 173.352 174.900 0.066 0.000 1.209 109 G CA -0.724 44.396 45.100 0.034 0.000 0.835 109 G HN -0.690 7.539 8.290 -0.006 0.057 0.534 110 I N 0.269 120.899 120.570 0.100 0.000 3.859 110 I HA 0.128 4.369 4.170 0.119 0.000 0.266 110 I C -0.143 176.087 176.117 0.188 0.000 1.132 110 I CA 0.676 62.055 61.300 0.131 0.000 1.361 110 I CB 1.208 39.279 38.000 0.117 0.000 1.690 110 I HN 0.196 8.468 8.210 0.104 0.000 0.424 111 H N 0.089 119.202 119.070 0.072 0.000 2.300 111 H HA 0.230 4.827 4.556 0.069 0.000 0.312 111 H C -1.513 173.880 175.328 0.109 0.000 1.057 111 H CA 0.797 56.889 56.048 0.074 0.000 1.380 111 H CB -0.332 29.461 29.762 0.052 0.000 1.424 111 H HN -0.029 8.391 8.280 0.233 0.000 0.534 112 P HA -0.002 4.378 4.420 -0.067 0.000 0.266 112 P C -0.590 176.778 177.300 0.113 0.000 1.215 112 P CA -0.086 63.022 63.100 0.013 0.000 0.763 112 P CB 0.283 32.004 31.700 0.036 0.000 0.806 113 W N 6.657 127.890 121.300 -0.110 0.000 2.441 113 W HA -0.283 4.337 4.660 -0.067 0.000 0.302 113 W C 0.515 177.002 176.519 -0.053 0.000 1.191 113 W CA 2.661 59.960 57.345 -0.077 0.000 1.327 113 W CB 0.231 29.642 29.460 -0.082 0.000 1.128 113 W HN 0.331 8.618 8.180 0.179 0.000 0.522 114 A N -1.465 121.246 122.820 -0.181 0.000 1.933 114 A HA -0.307 3.696 4.320 -0.527 0.000 0.218 114 A C 1.398 178.833 177.584 -0.248 0.000 1.175 114 A CA 3.077 54.929 52.037 -0.309 0.000 0.628 114 A CB -1.267 17.645 19.000 -0.145 0.000 0.814 114 A HN 0.125 8.284 8.150 0.014 0.000 0.444 115 E N -1.100 119.019 120.200 -0.135 0.000 2.076 115 E HA -0.179 4.111 4.350 -0.100 0.000 0.190 115 E C 1.973 178.507 176.600 -0.110 0.000 0.979 115 E CA 2.367 58.710 56.400 -0.095 0.000 0.807 115 E CB -0.239 29.439 29.700 -0.036 0.000 0.761 115 E HN -0.023 8.272 8.360 -0.080 0.017 0.454 116 L N 0.608 121.775 121.223 -0.094 0.000 2.042 116 L HA -0.341 3.983 4.340 -0.027 0.000 0.210 116 L C 1.764 178.526 176.870 -0.181 0.000 1.076 116 L CA 3.117 57.919 54.840 -0.063 0.000 0.749 116 L CB -0.234 41.893 42.059 0.113 0.000 0.893 116 L HN -0.302 7.819 8.230 -0.056 0.075 0.432 117 I N -1.919 118.404 120.570 -0.413 0.000 2.163 117 I HA -0.673 3.277 4.170 -0.366 0.000 0.243 117 I C 1.843 177.835 176.117 -0.208 0.000 1.085 117 I CA 4.582 65.628 61.300 -0.423 0.000 1.347 117 I CB -0.664 36.946 38.000 -0.650 0.000 1.044 117 I HN 0.150 8.023 8.210 -0.561 0.000 0.408 118 N N -0.541 118.047 118.700 -0.186 0.000 2.120 118 N HA -0.302 4.382 4.740 -0.093 0.000 0.188 118 N C 2.231 177.692 175.510 -0.082 0.000 1.024 118 N CA 3.189 56.172 53.050 -0.111 0.000 0.852 118 N CB -0.180 38.247 38.487 -0.100 0.000 1.003 118 N HN -0.707 7.454 8.380 -0.227 0.082 0.424 119 L N -0.744 120.426 121.223 -0.087 0.000 2.017 119 L HA -0.428 3.871 4.340 -0.069 0.000 0.208 119 L C 2.439 179.257 176.870 -0.086 0.000 1.073 119 L CA 3.363 58.157 54.840 -0.077 0.000 0.745 119 L CB -0.251 41.767 42.059 -0.068 0.000 0.894 119 L HN 0.137 8.307 8.230 -0.100 0.000 0.432 120 M N -1.787 117.760 119.600 -0.089 0.000 2.175 120 M HA -0.335 4.065 4.480 -0.133 0.000 0.264 120 M C 1.627 177.890 176.300 -0.061 0.000 1.063 120 M CA 1.960 57.202 55.300 -0.096 0.000 1.119 120 M CB -0.627 31.921 32.600 -0.088 0.000 1.377 120 M HN -0.304 7.931 8.290 -0.093 0.000 0.415 121 R N -0.704 119.791 120.500 -0.008 0.000 2.083 121 R HA -0.387 4.016 4.340 0.104 0.000 0.237 121 R C 2.233 178.516 176.300 -0.028 0.000 1.137 121 R CA 3.879 59.998 56.100 0.032 0.000 0.951 121 R CB -0.235 30.085 30.300 0.033 0.000 0.851 121 R HN 0.498 8.576 8.270 -0.026 0.177 0.434 122 G N -2.173 106.597 108.800 -0.049 0.000 2.422 122 G HA2 -0.203 3.910 3.960 -0.043 0.000 0.218 122 G HA3 -0.203 3.797 3.960 -0.056 -0.073 0.218 122 G C 1.255 176.106 174.900 -0.082 0.000 1.140 122 G CA 1.713 46.779 45.100 -0.057 0.000 0.775 122 G HN 0.114 8.288 8.290 -0.052 0.085 0.545 123 L N 0.130 121.287 121.223 -0.110 0.000 2.131 123 L HA -0.187 4.064 4.340 -0.149 0.000 0.206 123 L C 1.705 178.486 176.870 -0.149 0.000 1.087 123 L CA 2.201 56.952 54.840 -0.148 0.000 0.767 123 L CB 0.090 42.037 42.059 -0.186 0.000 0.917 123 L HN -0.453 7.596 8.230 -0.105 0.118 0.441 124 V N -7.390 112.429 119.914 -0.158 0.000 2.535 124 V HA -0.171 3.834 4.120 -0.192 0.000 0.246 124 V C -0.264 175.738 176.094 -0.154 0.000 1.045 124 V CA 1.576 63.753 62.300 -0.206 0.000 1.058 124 V CB 0.539 32.127 31.823 -0.391 0.000 0.689 124 V HN -0.074 7.924 8.190 -0.148 0.103 0.461 125 E N 0.203 120.341 120.200 -0.102 0.000 2.331 125 E HA 0.535 4.856 4.350 -0.047 0.000 0.243 125 E C -2.312 174.265 176.600 -0.038 0.000 0.925 125 E CA -4.029 52.341 56.400 -0.049 0.000 0.760 125 E CB 1.610 31.304 29.700 -0.010 0.000 1.254 125 E HN -0.020 8.170 8.360 -0.099 0.111 0.419 126 P HA 0.129 4.684 4.420 -0.041 -0.159 0.293 126 P C 1.055 178.344 177.300 -0.019 0.000 1.298 126 P CA -0.378 62.701 63.100 -0.034 0.000 0.757 126 P CB 1.580 33.259 31.700 -0.035 0.000 1.262 127 Q N -3.005 116.785 119.800 -0.016 0.000 2.905 127 Q HA -0.476 3.859 4.340 -0.009 0.000 0.188 127 Q C -0.478 175.517 176.000 -0.010 0.000 2.676 127 Q CA 2.509 58.306 55.803 -0.010 0.000 0.553 127 Q CB -1.038 27.697 28.738 -0.005 0.000 0.513 127 Q HN 0.635 8.894 8.270 -0.019 0.000 0.638 128 Q N 1.382 121.177 119.800 -0.010 0.000 2.673 128 Q HA 0.050 4.386 4.340 -0.008 0.000 0.224 128 Q C -1.230 174.761 176.000 -0.015 0.000 1.226 128 Q CA -0.903 54.895 55.803 -0.008 0.000 1.019 128 Q CB -0.160 28.577 28.738 -0.001 0.000 1.312 128 Q HN -0.268 7.848 8.270 -0.011 0.147 0.566 129 E N 0.591 120.780 120.200 -0.018 0.000 7.527 129 E HA -0.340 3.997 4.350 -0.022 0.000 0.389 129 E C -1.646 174.936 176.600 -0.030 0.000 0.568 129 E CA 0.978 57.363 56.400 -0.024 0.000 1.067 129 E CB 0.295 29.978 29.700 -0.028 0.000 0.942 129 E HN -0.246 8.105 8.360 -0.015 0.000 0.262 130 R N 2.846 123.328 120.500 -0.030 0.000 2.569 130 R HA 0.071 4.384 4.340 -0.046 0.000 0.429 130 R C -1.881 174.400 176.300 -0.032 0.000 0.994 130 R CA -0.561 55.517 56.100 -0.036 0.000 1.089 130 R CB 0.372 30.653 30.300 -0.033 0.000 1.420 130 R HN 0.178 8.433 8.270 -0.025 0.000 0.615 131 A N 1.053 123.854 122.820 -0.031 0.000 2.537 131 A HA -0.053 4.254 4.320 -0.022 0.000 0.260 131 A C -0.791 176.775 177.584 -0.031 0.000 1.082 131 A CA 1.165 53.186 52.037 -0.027 0.000 0.765 131 A CB 0.108 19.091 19.000 -0.027 0.000 1.019 131 A HN -0.055 8.076 8.150 -0.032 0.000 0.507 132 S N 0.000 115.685 115.700 -0.025 0.000 2.498 132 S HA 0.000 4.451 4.470 -0.032 0.000 0.327 132 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 132 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 132 S HN 0.000 8.298 8.310 -0.020 0.000 0.517