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 1poz_1_A DATA FIRST_RESID 20 DATA SEQUENCE AQIDLNITcR FAGVFHVEKN GRYSISRTEA ADLcKAFNST LPTMAQMEKA DATA SEQUENCE LSIGFETcRY GFIEGHVVIP RIHPNSIcAA NNTGVYILTS NTSQYDTYcF DATA SEQUENCE NASAPPEEDc TSVTDLPNAF DGPITITIVN RDGTRYVQKG EYRTNPEDIY DATA SEQUENCE PSNPTDDDV 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 20 A HA 0.000 4.182 4.320 -0.230 0.000 0.244 20 A C 0.000 177.567 177.584 -0.028 0.000 1.274 20 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 20 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 21 Q N -3.452 116.321 119.800 -0.046 0.000 2.578 21 Q HA 0.219 4.696 4.340 0.013 -0.130 0.284 21 Q C -2.068 173.933 176.000 0.002 0.000 0.960 21 Q CA -0.197 55.600 55.803 -0.011 0.000 0.809 21 Q CB 2.956 31.680 28.738 -0.022 0.000 1.462 21 Q HN 0.192 8.412 8.270 -0.083 0.000 0.392 22 I N -0.070 120.522 120.570 0.037 0.000 2.775 22 I HA 0.162 4.337 4.170 0.009 0.000 0.295 22 I C -2.279 173.867 176.117 0.049 0.000 1.287 22 I CA -0.157 61.171 61.300 0.047 0.000 1.029 22 I CB 4.526 42.586 38.000 0.101 0.000 1.282 22 I HN 0.384 8.618 8.210 0.041 0.000 0.426 23 D N 6.405 126.818 120.400 0.023 0.000 2.329 23 D HA 0.286 4.926 4.640 -0.001 0.000 0.232 23 D C -0.885 175.427 176.300 0.021 0.000 1.088 23 D CA 0.148 54.152 54.000 0.007 0.000 0.835 23 D CB 0.786 41.577 40.800 -0.015 0.000 1.078 23 D HN 0.158 8.534 8.370 0.009 0.000 0.495 24 L N 3.127 124.360 121.223 0.017 0.000 2.400 24 L HA 0.275 4.777 4.340 0.075 -0.117 0.264 24 L C 0.384 177.229 176.870 -0.041 0.000 1.061 24 L CA -1.180 53.679 54.840 0.033 0.000 0.799 24 L CB 1.827 43.923 42.059 0.062 0.000 1.240 24 L HN 0.574 8.801 8.230 -0.006 0.000 0.461 25 N N -0.530 118.157 118.700 -0.022 0.000 2.752 25 N HA 0.326 5.176 4.740 -0.160 -0.207 0.268 25 N C -1.729 173.736 175.510 -0.074 0.000 1.190 25 N CA 0.524 53.523 53.050 -0.085 0.000 0.897 25 N CB 2.744 41.195 38.487 -0.061 0.000 1.515 25 N HN -0.236 8.176 8.380 0.053 0.000 0.567 26 I N 0.683 121.123 120.570 -0.216 0.000 2.740 26 I HA 0.865 5.152 4.170 -0.062 -0.155 0.303 26 I C -1.265 174.657 176.117 -0.325 0.000 1.044 26 I CA -2.731 58.408 61.300 -0.269 0.000 1.064 26 I CB 3.904 41.453 38.000 -0.752 0.000 1.249 26 I HN 0.682 8.603 8.210 -0.293 0.114 0.433 27 T N 5.283 119.672 114.554 -0.274 0.000 2.852 27 T HA -0.073 4.166 4.350 -0.184 0.000 0.256 27 T C -0.978 173.747 174.700 0.042 0.000 1.038 27 T CA 3.543 65.559 62.100 -0.139 0.000 1.141 27 T CB 0.563 69.360 68.868 -0.118 0.000 0.869 27 T HN 0.217 8.332 8.240 -0.208 0.000 0.439 28 c N -4.526 114.127 118.600 0.090 0.000 2.542 28 c HA -0.105 4.342 4.570 -0.205 0.000 0.274 28 c C -2.515 171.718 174.090 0.238 0.000 1.201 28 c CA -0.320 56.024 56.329 0.025 0.000 1.207 28 c CB 1.027 43.506 42.510 -0.051 0.000 1.214 28 c HN -0.456 7.840 8.230 0.111 0.000 0.500 29 R N 2.854 123.377 120.500 0.039 0.000 2.755 29 R HA 0.565 5.378 4.340 0.419 -0.221 0.268 29 R C -1.240 175.080 176.300 0.035 0.000 1.295 29 R CA -1.406 54.809 56.100 0.192 0.000 1.379 29 R CB 0.111 30.516 30.300 0.176 0.000 1.170 29 R HN -0.025 8.156 8.270 -0.149 0.000 0.584 30 F N 3.234 123.244 119.950 0.099 0.000 2.410 30 F HA 0.081 4.656 4.527 0.082 0.000 0.348 30 F C 0.368 176.136 175.800 -0.054 0.000 1.106 30 F CA -0.222 57.812 58.000 0.056 0.000 1.163 30 F CB 0.808 39.924 39.000 0.193 0.000 1.129 30 F HN 0.784 9.510 8.300 0.710 0.000 0.516 31 A N 3.379 126.289 122.820 0.148 0.000 2.774 31 A HA -0.404 3.984 4.320 0.092 -0.014 0.290 31 A C 0.474 178.081 177.584 0.038 0.000 1.484 31 A CA 1.007 53.105 52.037 0.102 0.000 0.863 31 A CB -1.775 17.304 19.000 0.131 0.000 0.989 31 A HN 0.985 9.257 8.150 0.148 -0.033 0.554 32 G N -6.697 102.063 108.800 -0.067 0.000 2.157 32 G HA2 -0.420 3.475 3.960 -0.242 0.000 0.239 32 G HA3 -0.420 3.321 3.960 -0.487 -0.073 0.239 32 G C -1.676 172.931 174.900 -0.489 0.000 0.982 32 G CA 0.132 45.034 45.100 -0.330 0.000 0.650 32 G HN -0.030 8.212 8.290 -0.019 0.036 0.527 33 V N 1.064 120.907 119.914 -0.120 0.000 2.409 33 V HA 0.224 4.342 4.120 -0.002 0.000 0.291 33 V C -2.675 173.602 176.094 0.305 0.000 1.020 33 V CA -0.337 61.977 62.300 0.024 0.000 0.848 33 V CB 2.582 34.346 31.823 -0.097 0.000 0.990 33 V HN -0.118 7.843 8.190 -0.034 0.208 0.430 34 F N 8.987 129.128 119.950 0.318 0.000 2.507 34 F HA 0.982 6.069 4.527 0.394 -0.323 0.328 34 F C -1.992 174.066 175.800 0.431 0.000 1.136 34 F CA -3.984 54.234 58.000 0.362 0.000 0.930 34 F CB 2.409 41.508 39.000 0.164 0.000 1.166 34 F HN -0.003 8.563 8.300 0.444 0.000 0.436 35 H N 8.227 127.729 119.070 0.719 0.000 2.742 35 H HA 0.053 4.671 4.556 0.104 0.000 0.302 35 H C -1.611 173.982 175.328 0.443 0.000 1.069 35 H CA -0.935 55.226 56.048 0.188 0.000 1.446 35 H CB 1.612 31.023 29.762 -0.585 0.000 1.462 35 H HN -0.136 8.627 8.280 0.806 0.000 0.499 36 V N 5.259 125.618 119.914 0.742 0.000 2.850 36 V HA 0.358 4.959 4.120 0.802 0.000 0.315 36 V C -2.628 173.758 176.094 0.487 0.000 1.064 36 V CA -2.740 59.994 62.300 0.723 0.000 0.979 36 V CB 3.804 35.986 31.823 0.598 0.000 1.039 36 V HN 0.064 8.496 8.190 0.405 0.000 0.452 37 E N 2.988 123.393 120.200 0.341 0.000 2.445 37 E HA 0.206 4.711 4.350 0.257 0.000 0.279 37 E C -2.087 174.608 176.600 0.158 0.000 1.018 37 E CA -1.230 55.313 56.400 0.239 0.000 0.816 37 E CB 4.208 34.024 29.700 0.194 0.000 1.356 37 E HN -0.034 8.517 8.360 0.318 0.000 0.462 38 K N 0.084 120.552 120.400 0.114 0.000 2.687 38 K HA 0.340 4.806 4.320 0.066 -0.106 0.197 38 K C -0.351 176.270 176.600 0.036 0.000 1.049 38 K CA -1.425 54.901 56.287 0.065 0.000 1.030 38 K CB -0.081 32.443 32.500 0.039 0.000 1.261 38 K HN 0.358 8.682 8.250 0.123 0.000 0.565 39 N N 0.826 119.538 118.700 0.020 0.000 2.675 39 N HA -0.323 4.410 4.740 -0.011 0.000 0.252 39 N C -0.153 175.362 175.510 0.007 0.000 1.008 39 N CA 1.145 54.196 53.050 0.001 0.000 0.779 39 N CB -0.579 37.904 38.487 -0.006 0.000 0.954 39 N HN 0.051 8.443 8.380 0.021 0.000 0.541 40 G N -5.176 103.638 108.800 0.025 0.000 2.747 40 G HA2 -0.040 3.933 3.960 0.022 0.000 0.202 40 G HA3 -0.040 4.039 3.960 0.046 -0.091 0.202 40 G C -0.854 174.070 174.900 0.039 0.000 1.090 40 G CA -0.241 44.879 45.100 0.033 0.000 0.779 40 G HN -0.308 7.967 8.290 0.037 0.038 0.535 41 R N -0.844 119.671 120.500 0.026 0.000 2.403 41 R HA -0.529 4.073 4.340 -0.052 -0.293 0.261 41 R C -0.952 175.378 176.300 0.050 0.000 0.941 41 R CA 0.924 56.997 56.100 -0.044 0.000 0.821 41 R CB -3.170 27.057 30.300 -0.122 0.000 2.135 41 R HN -0.297 7.993 8.270 0.034 0.000 0.532 42 Y N -7.772 112.579 120.300 0.086 0.000 4.884 42 Y HA -0.447 4.250 4.550 0.103 -0.086 0.276 42 Y C -1.152 174.709 175.900 -0.066 0.000 0.915 42 Y CA 1.929 60.060 58.100 0.051 0.000 1.768 42 Y CB -2.632 35.872 38.460 0.073 0.000 1.172 42 Y HN 0.189 8.777 8.280 0.242 -0.163 0.470 43 S N -1.436 114.325 115.700 0.101 0.000 2.843 43 S HA 0.094 4.531 4.470 -0.054 0.000 0.249 43 S C -1.131 173.472 174.600 0.005 0.000 1.047 43 S CA -0.846 57.360 58.200 0.009 0.000 1.042 43 S CB 0.712 63.926 63.200 0.022 0.000 0.936 43 S HN -0.250 7.956 8.310 0.119 0.175 0.531 44 I N 0.602 121.190 120.570 0.030 0.000 2.428 44 I HA 0.039 4.244 4.170 0.058 0.000 0.296 44 I C -1.725 174.450 176.117 0.096 0.000 0.985 44 I CA -0.171 61.174 61.300 0.075 0.000 1.260 44 I CB 2.014 40.097 38.000 0.138 0.000 1.389 44 I HN -0.783 7.452 8.210 0.041 0.000 0.484 45 S N 3.733 119.503 115.700 0.117 0.000 2.722 45 S HA 0.220 4.824 4.470 0.222 0.000 0.292 45 S C 0.992 175.724 174.600 0.221 0.000 1.135 45 S CA -2.710 55.591 58.200 0.169 0.000 1.003 45 S CB 1.998 65.248 63.200 0.084 0.000 1.067 45 S HN 0.178 8.540 8.310 0.087 0.000 0.546 46 R N 3.194 123.816 120.500 0.203 0.000 2.092 46 R HA -0.235 4.169 4.340 0.107 0.000 0.231 46 R C 2.045 178.369 176.300 0.039 0.000 1.119 46 R CA 3.957 60.098 56.100 0.069 0.000 0.970 46 R CB -0.075 30.163 30.300 -0.103 0.000 0.864 46 R HN 0.629 9.025 8.270 0.209 0.000 0.440 47 T N -0.112 114.462 114.554 0.034 0.000 2.555 47 T HA -0.389 3.964 4.350 0.005 0.000 0.264 47 T C 1.809 176.513 174.700 0.007 0.000 1.083 47 T CA 3.929 66.037 62.100 0.014 0.000 1.179 47 T CB -0.747 68.126 68.868 0.009 0.000 0.863 47 T HN -0.148 8.105 8.240 0.044 0.014 0.412 48 E N 2.013 122.215 120.200 0.003 0.000 2.031 48 E HA -0.325 3.963 4.350 -0.103 0.000 0.193 48 E C 2.315 178.918 176.600 0.004 0.000 0.994 48 E CA 3.108 59.484 56.400 -0.040 0.000 0.800 48 E CB -0.394 29.284 29.700 -0.038 0.000 0.752 48 E HN 0.012 8.382 8.360 0.017 0.000 0.447 49 A N -0.627 122.242 122.820 0.081 0.000 1.848 49 A HA -0.433 3.984 4.320 0.161 0.000 0.217 49 A C 1.680 179.338 177.584 0.123 0.000 1.220 49 A CA 3.226 55.350 52.037 0.144 0.000 0.645 49 A CB -0.889 18.245 19.000 0.224 0.000 0.842 49 A HN -0.405 7.802 8.150 0.095 0.000 0.451 50 A N -1.779 121.093 122.820 0.087 0.000 1.971 50 A HA -0.482 3.870 4.320 0.052 0.000 0.222 50 A C 1.942 179.562 177.584 0.061 0.000 1.182 50 A CA 3.095 55.162 52.037 0.050 0.000 0.649 50 A CB -1.071 17.932 19.000 0.004 0.000 0.818 50 A HN -0.072 8.032 8.150 0.085 0.097 0.458 51 D N -1.551 118.884 120.400 0.059 0.000 2.104 51 D HA -0.278 4.420 4.640 0.096 0.000 0.194 51 D C 2.411 178.821 176.300 0.184 0.000 0.994 51 D CA 3.414 57.463 54.000 0.081 0.000 0.830 51 D CB -0.140 40.649 40.800 -0.018 0.000 0.959 51 D HN -0.573 7.719 8.370 0.039 0.100 0.452 52 L N -0.592 120.759 121.223 0.213 0.000 2.023 52 L HA -0.220 4.463 4.340 0.572 0.000 0.205 52 L C 1.554 178.638 176.870 0.356 0.000 1.073 52 L CA 2.736 57.816 54.840 0.401 0.000 0.745 52 L CB 0.231 42.544 42.059 0.422 0.000 0.900 52 L HN -0.299 7.922 8.230 0.135 0.090 0.435 53 c N -2.487 116.247 118.600 0.223 0.000 2.397 53 c HA -0.414 4.232 4.570 0.126 0.000 0.282 53 c C 0.900 174.801 174.090 -0.315 0.000 1.252 53 c CA 2.445 58.776 56.329 0.004 0.000 1.811 53 c CB -1.399 41.117 42.510 0.010 0.000 2.027 53 c HN -0.209 8.147 8.230 0.209 0.000 0.503 54 K N -0.760 119.592 120.400 -0.080 0.000 2.242 54 K HA -0.059 4.136 4.320 -0.208 0.000 0.200 54 K C 1.846 178.441 176.600 -0.008 0.000 1.050 54 K CA 1.675 57.907 56.287 -0.092 0.000 0.981 54 K CB 0.126 32.629 32.500 0.005 0.000 0.795 54 K HN -0.477 7.660 8.250 0.047 0.141 0.477 55 A N -0.301 122.622 122.820 0.172 0.000 1.940 55 A HA -0.238 4.214 4.320 0.221 0.000 0.221 55 A C 0.301 178.034 177.584 0.248 0.000 1.190 55 A CA 2.528 54.720 52.037 0.259 0.000 0.647 55 A CB -0.388 18.836 19.000 0.374 0.000 0.821 55 A HN -0.798 7.344 8.150 0.221 0.140 0.457 56 F N -5.138 114.815 119.950 0.006 0.000 2.732 56 F HA 0.196 4.737 4.527 0.022 0.000 0.312 56 F C -1.833 173.948 175.800 -0.032 0.000 1.240 56 F CA -3.664 54.333 58.000 -0.005 0.000 1.211 56 F CB -2.278 36.732 39.000 0.018 0.000 1.331 56 F HN -0.713 7.790 8.300 0.356 0.011 0.537 57 N N -0.596 118.032 118.700 -0.120 0.000 2.664 57 N HA -0.481 4.315 4.740 -0.108 -0.120 0.296 57 N C -1.860 173.468 175.510 -0.304 0.000 1.153 57 N CA 0.911 53.873 53.050 -0.147 0.000 0.765 57 N CB -1.989 36.471 38.487 -0.044 0.000 0.962 57 N HN -0.127 8.231 8.380 -0.021 0.009 0.564 58 S N -1.731 113.738 115.700 -0.385 0.000 2.638 58 S HA 0.453 4.886 4.470 -0.221 -0.095 0.274 58 S C -0.400 174.090 174.600 -0.183 0.000 1.157 58 S CA -0.995 56.978 58.200 -0.378 0.000 0.826 58 S CB 4.537 67.232 63.200 -0.842 0.000 1.139 58 S HN -0.550 7.569 8.310 -0.319 0.000 0.474 59 T N -0.204 114.311 114.554 -0.066 0.000 2.908 59 T HA 0.329 4.649 4.350 -0.051 0.000 0.290 59 T C -0.356 174.340 174.700 -0.007 0.000 1.034 59 T CA -1.879 60.205 62.100 -0.028 0.000 1.010 59 T CB 2.278 71.146 68.868 -0.000 0.000 1.068 59 T HN 0.274 8.517 8.240 0.005 0.000 0.481 60 L N 0.315 121.530 121.223 -0.014 0.000 2.613 60 L HA -0.165 4.181 4.340 0.010 0.000 0.304 60 L C -0.763 176.133 176.870 0.044 0.000 1.266 60 L CA 0.861 55.704 54.840 0.005 0.000 0.868 60 L CB -0.387 41.660 42.059 -0.020 0.000 1.111 60 L HN 0.353 8.567 8.230 -0.026 0.000 0.515 61 P HA -0.016 4.506 4.420 0.170 0.000 0.254 61 P C -1.285 176.053 177.300 0.064 0.000 1.467 61 P CA -0.078 63.100 63.100 0.130 0.000 1.281 61 P CB -1.157 30.658 31.700 0.192 0.000 1.754 62 T N 3.654 118.227 114.554 0.031 0.000 2.766 62 T HA -0.050 4.297 4.350 -0.005 0.000 0.295 62 T C 0.968 175.664 174.700 -0.007 0.000 1.024 62 T CA 0.068 62.163 62.100 -0.009 0.000 1.018 62 T CB 1.009 69.843 68.868 -0.056 0.000 1.002 62 T HN -0.292 8.190 8.240 0.037 -0.220 0.532 63 M N 2.668 122.259 119.600 -0.016 0.000 2.319 63 M HA -0.296 4.185 4.480 0.001 0.000 0.265 63 M C 1.095 177.382 176.300 -0.021 0.000 1.068 63 M CA 4.246 59.540 55.300 -0.011 0.000 1.118 63 M CB -0.425 32.169 32.600 -0.010 0.000 1.395 63 M HN 0.509 8.787 8.290 -0.021 0.000 0.435 64 A N -2.191 120.597 122.820 -0.053 0.000 1.854 64 A HA -0.188 4.353 4.320 -0.051 -0.252 0.214 64 A C 1.731 179.259 177.584 -0.094 0.000 1.192 64 A CA 2.783 54.773 52.037 -0.079 0.000 0.611 64 A CB -0.657 18.272 19.000 -0.119 0.000 0.832 64 A HN -0.099 7.988 8.150 -0.062 0.025 0.442 65 Q N -2.929 116.785 119.800 -0.143 0.000 2.170 65 Q HA -0.391 3.825 4.340 -0.206 0.000 0.203 65 Q C 2.145 178.175 176.000 0.049 0.000 0.976 65 Q CA 2.783 58.519 55.803 -0.112 0.000 0.858 65 Q CB -0.755 27.919 28.738 -0.106 0.000 0.907 65 Q HN -0.091 8.087 8.270 -0.154 0.000 0.433 66 M N -0.926 118.704 119.600 0.050 0.000 2.098 66 M HA -0.372 4.192 4.480 0.140 0.000 0.262 66 M C 1.851 178.224 176.300 0.121 0.000 1.072 66 M CA 2.976 58.338 55.300 0.103 0.000 1.133 66 M CB -0.017 32.623 32.600 0.065 0.000 1.344 66 M HN -0.438 7.846 8.290 0.021 0.019 0.414 67 E N -1.133 119.107 120.200 0.067 0.000 2.085 67 E HA -0.421 3.978 4.350 0.082 0.000 0.194 67 E C 2.427 179.073 176.600 0.077 0.000 0.994 67 E CA 2.971 59.410 56.400 0.065 0.000 0.801 67 E CB -0.817 28.900 29.700 0.028 0.000 0.743 67 E HN -0.279 8.103 8.360 0.036 0.000 0.453 68 K N -0.224 120.210 120.400 0.057 0.000 2.002 68 K HA -0.274 4.084 4.320 0.063 0.000 0.209 68 K C 2.199 178.856 176.600 0.095 0.000 1.048 68 K CA 3.165 59.492 56.287 0.068 0.000 0.930 68 K CB -0.087 32.449 32.500 0.060 0.000 0.714 68 K HN -0.273 7.997 8.250 0.034 0.000 0.438 69 A N -2.049 120.803 122.820 0.054 0.000 2.070 69 A HA -0.235 4.105 4.320 0.034 0.000 0.220 69 A C 1.834 179.594 177.584 0.294 0.000 1.159 69 A CA 2.420 54.431 52.037 -0.043 0.000 0.656 69 A CB -0.625 17.944 19.000 -0.717 0.000 0.800 69 A HN -0.570 7.603 8.150 0.037 0.000 0.453 70 L N -3.413 118.015 121.223 0.342 0.000 2.131 70 L HA -0.111 4.688 4.340 0.481 -0.170 0.206 70 L C 2.769 179.766 176.870 0.212 0.000 1.087 70 L CA 2.322 57.369 54.840 0.345 0.000 0.767 70 L CB 0.450 42.645 42.059 0.226 0.000 0.917 70 L HN -0.207 7.994 8.230 0.224 0.163 0.441 71 S N 0.178 115.971 115.700 0.156 0.000 2.527 71 S HA -0.150 4.385 4.470 0.107 0.000 0.222 71 S C 1.162 175.846 174.600 0.139 0.000 0.985 71 S CA 2.952 61.222 58.200 0.117 0.000 0.921 71 S CB 0.216 63.460 63.200 0.072 0.000 0.772 71 S HN 0.193 8.495 8.310 0.145 0.095 0.529 72 I N -5.220 115.452 120.570 0.170 0.000 3.883 72 I HA 0.272 4.532 4.170 0.150 0.000 0.326 72 I C -0.389 175.858 176.117 0.218 0.000 1.283 72 I CA -1.234 60.175 61.300 0.181 0.000 1.161 72 I CB -0.097 38.015 38.000 0.187 0.000 1.012 72 I HN -0.735 7.414 8.210 0.189 0.175 0.421 73 G N 0.392 109.316 108.800 0.207 0.000 2.520 73 G HA2 -0.294 3.738 3.960 0.120 0.000 0.264 73 G HA3 -0.294 3.764 3.960 0.163 0.000 0.264 73 G C -1.458 173.504 174.900 0.102 0.000 1.140 73 G CA -0.101 45.095 45.100 0.159 0.000 1.012 73 G HN -0.651 7.583 8.290 0.207 0.180 0.511 74 F N -0.145 119.689 119.950 -0.194 0.000 2.578 74 F HA 0.406 4.217 4.527 -1.194 0.000 0.311 74 F C -2.899 172.691 175.800 -0.351 0.000 1.094 74 F CA -1.780 55.838 58.000 -0.637 0.000 0.923 74 F CB 3.184 41.860 39.000 -0.540 0.000 1.230 74 F HN -0.870 7.553 8.300 0.204 0.000 0.450 75 E N 1.867 121.364 120.200 -1.170 0.000 2.403 75 E HA 0.140 3.792 4.350 -1.163 0.000 0.280 75 E C -1.558 174.738 176.600 -0.506 0.000 1.101 75 E CA 0.154 56.038 56.400 -0.860 0.000 0.856 75 E CB 1.847 31.288 29.700 -0.431 0.000 1.303 75 E HN 0.019 7.687 8.360 -1.152 0.000 0.441 76 T N -4.599 109.808 114.554 -0.244 0.000 3.004 76 T HA 0.185 4.433 4.350 -0.171 0.000 0.266 76 T C 0.272 174.916 174.700 -0.094 0.000 0.986 76 T CA -1.402 60.624 62.100 -0.123 0.000 0.902 76 T CB 1.017 69.878 68.868 -0.012 0.000 1.118 76 T HN 0.637 8.766 8.240 -0.185 0.000 0.522 77 c N -0.005 118.530 118.600 -0.110 0.000 4.265 77 c HA -0.340 4.138 4.570 -0.153 0.000 0.287 77 c C -1.352 172.679 174.090 -0.099 0.000 1.451 77 c CA 1.448 57.704 56.329 -0.122 0.000 1.966 77 c CB -2.650 39.791 42.510 -0.116 0.000 1.302 77 c HN 0.358 8.504 8.230 -0.139 0.000 0.794 78 R N -3.460 117.028 120.500 -0.019 0.000 3.029 78 R HA 0.280 4.637 4.340 0.028 0.000 0.239 78 R C -1.029 175.351 176.300 0.134 0.000 1.351 78 R CA -2.564 53.577 56.100 0.068 0.000 1.052 78 R CB 2.699 33.057 30.300 0.097 0.000 1.354 78 R HN -0.728 7.490 8.270 0.033 0.072 0.499 79 Y N -0.747 119.823 120.300 0.450 0.000 2.595 79 Y HA 0.083 4.887 4.550 0.232 -0.115 0.347 79 Y C -0.195 175.898 175.900 0.323 0.000 1.025 79 Y CA 0.062 58.360 58.100 0.331 0.000 1.295 79 Y CB -0.480 38.152 38.460 0.287 0.000 1.147 79 Y HN 0.222 8.969 8.280 0.779 0.000 0.515 80 G N 1.985 111.064 108.800 0.466 0.000 2.379 80 G HA2 0.307 4.364 3.960 0.344 0.000 0.327 80 G HA3 0.307 4.825 3.960 0.931 0.000 0.327 80 G C -1.931 173.176 174.900 0.346 0.000 1.145 80 G CA -1.891 43.500 45.100 0.485 0.000 0.905 80 G HN 0.356 8.888 8.290 0.404 0.000 0.466 81 F N 4.422 124.525 119.950 0.255 0.000 2.608 81 F HA -0.160 4.414 4.527 0.080 0.000 0.380 81 F C -1.100 174.783 175.800 0.139 0.000 1.083 81 F CA 0.606 58.706 58.000 0.167 0.000 1.266 81 F CB 0.444 39.562 39.000 0.197 0.000 1.076 81 F HN 0.333 8.787 8.300 0.404 0.089 0.574 82 I N 4.034 124.828 120.570 0.373 0.000 4.019 82 I HA 0.070 4.322 4.170 0.136 0.000 0.257 82 I C 0.591 176.778 176.117 0.116 0.000 1.421 82 I CA -3.096 58.310 61.300 0.176 0.000 0.967 82 I CB 1.890 39.956 38.000 0.111 0.000 1.591 82 I HN 0.368 8.738 8.210 0.483 0.129 0.671 83 E N 1.466 121.705 120.200 0.065 0.000 2.236 83 E HA -0.333 4.060 4.350 0.011 -0.037 0.205 83 E C 0.034 176.622 176.600 -0.021 0.000 1.028 83 E CA 2.531 58.943 56.400 0.020 0.000 0.827 83 E CB -0.418 29.292 29.700 0.017 0.000 0.735 83 E HN 0.301 8.698 8.360 0.062 0.000 0.470 84 G N -2.742 106.062 108.800 0.007 0.000 5.473 84 G HA2 0.005 3.832 3.960 -0.222 0.000 0.206 84 G HA3 0.005 3.911 3.960 -0.091 0.000 0.206 84 G C -1.851 173.034 174.900 -0.026 0.000 0.904 84 G CA -0.110 44.937 45.100 -0.088 0.000 0.697 84 G HN -0.119 8.192 8.290 0.085 0.030 0.279 85 H N -1.295 117.887 119.070 0.186 0.000 3.114 85 H HA 0.177 4.973 4.556 0.401 0.000 0.325 85 H C -1.997 173.460 175.328 0.215 0.000 1.206 85 H CA 0.203 56.404 56.048 0.256 0.000 1.316 85 H CB 3.504 33.316 29.762 0.084 0.000 1.981 85 H HN -0.914 7.533 8.280 0.278 0.000 0.527 86 V N 5.962 125.916 119.914 0.066 0.000 2.458 86 V HA -0.199 3.664 4.120 -0.429 0.000 0.287 86 V C -2.053 173.958 176.094 -0.139 0.000 1.009 86 V CA 1.240 63.239 62.300 -0.502 0.000 1.091 86 V CB 0.045 30.819 31.823 -1.748 0.000 0.960 86 V HN 0.546 8.829 8.190 0.154 0.000 0.476 87 V N 4.242 124.170 119.914 0.024 0.000 3.141 87 V HA 0.767 5.084 4.120 0.094 -0.140 0.312 87 V C -2.282 173.898 176.094 0.144 0.000 1.157 87 V CA -3.502 58.851 62.300 0.089 0.000 1.041 87 V CB 4.103 35.951 31.823 0.042 0.000 1.071 87 V HN 0.523 8.740 8.190 0.046 0.000 0.441 88 I N -1.366 119.297 120.570 0.155 0.000 2.533 88 I HA 0.571 4.758 4.170 0.028 0.000 0.290 88 I C -1.960 174.147 176.117 -0.017 0.000 1.056 88 I CA -3.772 57.559 61.300 0.052 0.000 1.057 88 I CB 3.084 41.069 38.000 -0.026 0.000 1.240 88 I HN 0.186 8.550 8.210 0.198 -0.035 0.423 89 P HA 0.041 4.418 4.420 -0.072 0.000 0.268 89 P C -1.768 175.482 177.300 -0.083 0.000 1.205 89 P CA 0.469 63.504 63.100 -0.108 0.000 0.771 89 P CB 0.730 32.298 31.700 -0.220 0.000 0.858 90 R N 1.706 122.187 120.500 -0.033 0.000 2.621 90 R HA 0.176 4.503 4.340 -0.021 0.000 0.187 90 R C -0.524 175.792 176.300 0.028 0.000 1.340 90 R CA -0.126 55.967 56.100 -0.013 0.000 1.251 90 R CB -0.004 30.278 30.300 -0.030 0.000 1.465 90 R HN 0.186 8.449 8.270 -0.011 0.000 0.763 91 I N -1.861 118.741 120.570 0.052 0.000 2.700 91 I HA -0.258 3.916 4.170 0.007 0.000 0.261 91 I C -0.913 175.183 176.117 -0.035 0.000 1.219 91 I CA 1.946 63.263 61.300 0.028 0.000 1.463 91 I CB 0.220 38.253 38.000 0.056 0.000 1.092 91 I HN 0.416 8.660 8.210 0.058 0.000 0.452 92 H N -1.192 117.870 119.070 -0.013 0.000 2.463 92 H HA 0.280 4.833 4.556 -0.005 0.000 0.332 92 H C -1.808 173.509 175.328 -0.018 0.000 1.127 92 H CA -2.932 53.108 56.048 -0.013 0.000 1.238 92 H CB 1.260 31.011 29.762 -0.019 0.000 1.478 92 H HN -0.596 7.737 8.280 0.186 0.059 0.499 93 P HA -0.064 4.371 4.420 0.025 0.000 0.242 93 P C -0.829 176.498 177.300 0.044 0.000 1.197 93 P CA 0.559 63.683 63.100 0.040 0.000 0.765 93 P CB 0.325 32.038 31.700 0.021 0.000 0.936 94 N N 0.691 119.434 118.700 0.071 0.000 2.895 94 N HA -0.005 4.746 4.740 0.019 0.000 0.277 94 N C -1.012 174.494 175.510 -0.007 0.000 1.185 94 N CA -0.654 52.413 53.050 0.028 0.000 1.106 94 N CB -0.774 37.724 38.487 0.019 0.000 1.422 94 N HN -0.109 8.261 8.380 0.137 0.093 0.521 95 S N 2.268 117.957 115.700 -0.017 0.000 2.546 95 S HA -0.075 4.355 4.470 -0.067 0.000 0.290 95 S C -0.584 173.979 174.600 -0.062 0.000 1.262 95 S CA 1.538 59.708 58.200 -0.049 0.000 1.083 95 S CB 0.365 63.541 63.200 -0.040 0.000 0.859 95 S HN -0.141 8.131 8.310 -0.005 0.036 0.495 96 I N 2.662 123.177 120.570 -0.092 0.000 5.422 96 I HA -0.013 4.112 4.170 -0.075 0.000 0.352 96 I C -0.189 175.858 176.117 -0.117 0.000 1.144 96 I CA 0.704 61.952 61.300 -0.088 0.000 1.603 96 I CB 0.229 38.187 38.000 -0.070 0.000 1.902 96 I HN -0.131 8.010 8.210 -0.116 0.000 0.651 97 c N 0.688 119.200 118.600 -0.147 0.000 3.083 97 c HA -0.095 4.391 4.570 -0.140 0.000 0.291 97 c C 1.611 175.554 174.090 -0.246 0.000 1.277 97 c CA 1.657 57.881 56.329 -0.174 0.000 1.748 97 c CB -0.690 41.712 42.510 -0.179 0.000 2.149 97 c HN 0.214 8.360 8.230 -0.140 0.000 0.480 98 A N -1.694 120.897 122.820 -0.383 0.000 1.822 98 A HA -0.218 3.763 4.320 -0.566 0.000 0.214 98 A C -0.323 176.964 177.584 -0.496 0.000 1.245 98 A CA 2.202 53.854 52.037 -0.641 0.000 0.608 98 A CB 0.208 18.457 19.000 -1.252 0.000 0.896 98 A HN 0.201 8.136 8.150 -0.359 0.000 0.457 99 A N -5.144 117.375 122.820 -0.502 0.000 1.691 99 A HA 0.057 4.295 4.320 -0.136 0.000 0.137 99 A C -1.661 175.856 177.584 -0.111 0.000 1.444 99 A CA 0.553 52.468 52.037 -0.204 0.000 1.955 99 A CB 0.517 19.489 19.000 -0.046 0.000 1.909 99 A HN 0.166 7.938 8.150 -0.630 0.000 1.201 100 N N -2.374 116.299 118.700 -0.045 0.000 2.995 100 N HA 0.057 4.787 4.740 -0.017 0.000 0.254 100 N C -1.016 174.522 175.510 0.047 0.000 0.967 100 N CA 0.059 53.118 53.050 0.014 0.000 1.054 100 N CB 0.925 39.445 38.487 0.055 0.000 1.615 100 N HN -0.053 8.325 8.380 -0.005 0.000 0.766 101 N N 0.310 119.110 118.700 0.167 0.000 2.353 101 N HA -0.129 4.679 4.740 0.114 0.000 0.248 101 N C -1.244 174.362 175.510 0.161 0.000 1.240 101 N CA 1.246 54.415 53.050 0.197 0.000 0.862 101 N CB 0.762 39.420 38.487 0.285 0.000 1.086 101 N HN -0.100 8.433 8.380 0.255 0.000 0.453 102 T N 0.775 115.386 114.554 0.096 0.000 2.888 102 T HA 0.128 4.501 4.350 0.038 0.000 0.284 102 T C -0.269 174.471 174.700 0.065 0.000 1.017 102 T CA -0.934 61.200 62.100 0.057 0.000 1.022 102 T CB 2.371 71.254 68.868 0.026 0.000 1.013 102 T HN -0.193 8.094 8.240 0.080 0.000 0.465 103 G N 1.798 110.630 108.800 0.053 0.000 2.977 103 G HA2 -0.266 3.711 3.960 0.030 0.000 0.686 103 G HA3 -0.266 3.712 3.960 0.030 0.000 0.686 103 G C -0.183 174.753 174.900 0.060 0.000 1.088 103 G CA -0.397 44.729 45.100 0.043 0.000 0.845 103 G HN -0.101 8.211 8.290 0.037 0.000 0.565 104 V N -0.426 119.513 119.914 0.042 0.000 5.257 104 V HA -0.499 3.636 4.120 0.025 0.000 0.265 104 V C -1.862 174.266 176.094 0.057 0.000 0.646 104 V CA 0.526 62.846 62.300 0.034 0.000 0.650 104 V CB -0.034 31.794 31.823 0.009 0.000 0.424 104 V HN 0.161 8.366 8.190 0.025 0.000 0.862 105 Y N 2.474 122.761 120.300 -0.022 0.000 2.674 105 Y HA -0.105 4.440 4.550 -0.007 0.000 0.354 105 Y C -1.011 174.911 175.900 0.036 0.000 1.089 105 Y CA 0.331 58.430 58.100 -0.002 0.000 1.444 105 Y CB -0.357 38.095 38.460 -0.014 0.000 1.187 105 Y HN -0.617 7.778 8.280 0.194 0.002 0.523 106 I N 7.979 128.348 120.570 -0.335 0.000 2.638 106 I HA 0.342 4.782 4.170 -0.164 -0.368 0.286 106 I C -0.197 175.671 176.117 -0.414 0.000 1.088 106 I CA -0.769 60.348 61.300 -0.304 0.000 1.397 106 I CB 1.352 39.157 38.000 -0.324 0.000 1.414 106 I HN -0.219 7.787 8.210 -0.341 0.000 0.566 107 L N 5.968 127.016 121.223 -0.292 0.000 2.476 107 L HA -0.018 4.199 4.340 -0.205 0.000 0.264 107 L C -0.250 176.453 176.870 -0.279 0.000 1.224 107 L CA 1.179 55.793 54.840 -0.377 0.000 0.821 107 L CB 0.809 42.462 42.059 -0.677 0.000 1.101 107 L HN -0.093 7.955 8.230 -0.304 0.000 0.488 108 T N -1.053 113.379 114.554 -0.203 0.000 4.205 108 T HA 0.109 4.383 4.350 -0.126 0.000 0.219 108 T C -1.021 173.631 174.700 -0.080 0.000 0.975 108 T CA -0.202 61.822 62.100 -0.126 0.000 1.484 108 T CB 0.286 69.087 68.868 -0.111 0.000 0.805 108 T HN 0.167 8.284 8.240 -0.205 0.000 0.616 109 S N 0.597 116.234 115.700 -0.105 0.000 3.144 109 S HA 0.156 4.597 4.470 -0.048 0.000 0.325 109 S C -0.693 173.861 174.600 -0.077 0.000 1.161 109 S CA -0.501 57.652 58.200 -0.078 0.000 0.920 109 S CB 1.387 64.534 63.200 -0.088 0.000 1.340 109 S HN -0.552 7.673 8.310 -0.142 0.000 0.681 110 N N 0.755 119.411 118.700 -0.072 0.000 2.374 110 N HA -0.083 4.629 4.740 -0.046 0.000 0.241 110 N C -0.299 175.164 175.510 -0.078 0.000 1.262 110 N CA 0.688 53.700 53.050 -0.063 0.000 0.880 110 N CB 0.614 39.068 38.487 -0.055 0.000 1.105 110 N HN -0.053 8.286 8.380 -0.069 0.000 0.438 111 T N 5.267 119.784 114.554 -0.061 0.000 2.869 111 T HA 0.056 4.365 4.350 -0.068 0.000 0.295 111 T C -0.901 173.738 174.700 -0.102 0.000 0.987 111 T CA 1.493 63.552 62.100 -0.069 0.000 1.109 111 T CB 0.413 69.257 68.868 -0.041 0.000 0.932 111 T HN 0.367 8.578 8.240 -0.047 0.000 0.518 112 S N 4.831 120.429 115.700 -0.170 0.000 6.254 112 S HA 0.310 4.698 4.470 -0.137 0.000 0.122 112 S C -1.190 173.191 174.600 -0.364 0.000 1.439 112 S CA 0.045 58.124 58.200 -0.201 0.000 0.979 112 S CB 1.353 64.456 63.200 -0.162 0.000 1.764 112 S HN 0.295 8.487 8.310 -0.197 0.000 0.593 113 Q N 0.082 119.551 119.800 -0.552 0.000 2.813 113 Q HA 0.259 3.747 4.340 -1.419 0.000 0.338 113 Q C -1.912 173.488 176.000 -1.000 0.000 0.785 113 Q CA -0.497 54.753 55.803 -0.922 0.000 0.834 113 Q CB 3.208 31.726 28.738 -0.366 0.000 1.329 113 Q HN -0.192 7.829 8.270 -0.414 0.000 0.511 114 Y N -3.808 116.450 120.300 -0.069 0.000 2.982 114 Y HA 0.046 4.788 4.550 0.321 0.000 0.312 114 Y C -1.992 173.964 175.900 0.094 0.000 1.601 114 Y CA -0.402 57.737 58.100 0.066 0.000 1.092 114 Y CB 0.379 38.795 38.460 -0.073 0.000 1.918 114 Y HN -0.229 7.761 8.280 -0.483 0.000 0.425 115 D N -0.403 120.241 120.400 0.407 0.000 2.496 115 D HA 0.199 5.027 4.640 0.314 0.000 0.283 115 D C -0.440 176.033 176.300 0.287 0.000 1.214 115 D CA -0.556 53.648 54.000 0.339 0.000 1.089 115 D CB 1.558 42.649 40.800 0.485 0.000 1.141 115 D HN 0.557 9.134 8.370 0.512 0.101 0.580 116 T N -1.310 113.304 114.554 0.100 0.000 2.942 116 T HA 0.233 5.069 4.350 0.424 -0.232 0.327 116 T C -2.324 172.342 174.700 -0.058 0.000 1.360 116 T CA -0.226 62.002 62.100 0.214 0.000 1.055 116 T CB 1.670 70.745 68.868 0.345 0.000 1.261 116 T HN -0.150 8.054 8.240 -0.060 0.000 0.485 117 Y N 3.097 123.415 120.300 0.031 0.000 2.602 117 Y HA 0.114 4.779 4.550 0.192 0.000 0.330 117 Y C -2.230 173.761 175.900 0.152 0.000 1.114 117 Y CA -0.385 57.794 58.100 0.132 0.000 1.182 117 Y CB 3.787 42.367 38.460 0.201 0.000 1.305 117 Y HN -0.249 8.310 8.280 0.465 0.000 0.502 118 c N -1.336 117.464 118.600 0.333 0.000 3.135 118 c HA 0.267 5.056 4.570 0.145 -0.132 0.428 118 c C -2.213 171.946 174.090 0.115 0.000 0.972 118 c CA -0.213 56.194 56.329 0.131 0.000 1.218 118 c CB 2.360 44.822 42.510 -0.082 0.000 1.595 118 c HN 0.100 8.596 8.230 0.444 0.000 0.576 119 F N 8.573 128.510 119.950 -0.022 0.000 2.404 119 F HA 0.312 4.960 4.527 0.047 -0.092 0.359 119 F C -1.877 173.849 175.800 -0.122 0.000 1.134 119 F CA -1.100 56.887 58.000 -0.022 0.000 1.160 119 F CB 1.461 40.454 39.000 -0.012 0.000 1.186 119 F HN -0.069 8.534 8.300 0.256 -0.149 0.526 120 N N 7.707 126.154 118.700 -0.422 0.000 2.455 120 N HA 0.122 4.773 4.740 -0.336 -0.113 0.280 120 N C -0.931 174.344 175.510 -0.391 0.000 1.055 120 N CA -1.478 51.336 53.050 -0.393 0.000 0.961 120 N CB 0.799 39.082 38.487 -0.340 0.000 1.121 120 N HN -0.303 7.864 8.380 -0.355 0.000 0.476 121 A N 2.120 124.866 122.820 -0.122 0.000 2.172 121 A HA -0.199 4.146 4.320 0.043 0.000 0.216 121 A C 0.287 177.842 177.584 -0.048 0.000 1.154 121 A CA 1.435 53.464 52.037 -0.013 0.000 0.701 121 A CB -0.204 18.840 19.000 0.072 0.000 0.789 121 A HN 0.132 8.237 8.150 -0.075 0.000 0.465 122 S N 0.496 116.167 115.700 -0.049 0.000 2.444 122 S HA -0.291 4.189 4.470 0.017 0.000 0.225 122 S C 0.122 174.711 174.600 -0.018 0.000 1.042 122 S CA 2.434 60.637 58.200 0.005 0.000 1.132 122 S CB 0.396 63.648 63.200 0.086 0.000 1.099 122 S HN -0.487 7.783 8.310 -0.071 -0.003 0.417 123 A N -0.257 122.537 122.820 -0.043 0.000 2.328 123 A HA 0.312 4.617 4.320 -0.026 0.000 0.284 123 A C -2.352 175.173 177.584 -0.098 0.000 1.160 123 A CA -2.902 49.103 52.037 -0.052 0.000 0.818 123 A CB 0.275 19.253 19.000 -0.037 0.000 1.087 123 A HN -0.016 8.113 8.150 -0.034 0.000 0.504 124 P HA 0.204 4.652 4.420 0.047 0.000 0.282 124 P C -1.974 175.346 177.300 0.032 0.000 1.286 124 P CA -1.627 61.484 63.100 0.018 0.000 0.777 124 P CB -0.712 31.012 31.700 0.040 0.000 1.184 125 P HA -0.075 4.679 4.420 0.172 -0.231 0.248 125 P C -1.523 175.827 177.300 0.083 0.000 1.550 125 P CA 0.425 63.604 63.100 0.132 0.000 1.252 125 P CB -1.049 30.735 31.700 0.139 0.000 1.869 126 E N -0.386 119.850 120.200 0.059 0.000 2.380 126 E HA 0.129 4.521 4.350 0.069 0.000 0.281 126 E C -2.168 174.453 176.600 0.035 0.000 0.999 126 E CA -1.765 54.665 56.400 0.049 0.000 0.800 126 E CB 2.478 32.194 29.700 0.027 0.000 1.228 126 E HN -0.054 8.268 8.360 0.042 0.063 0.436 127 E N 1.406 121.632 120.200 0.044 0.000 2.299 127 E HA -0.179 4.237 4.350 -0.009 -0.071 0.272 127 E C -1.200 175.329 176.600 -0.118 0.000 1.043 127 E CA 0.581 56.970 56.400 -0.019 0.000 0.895 127 E CB 0.494 30.223 29.700 0.048 0.000 1.011 127 E HN 0.354 8.751 8.360 0.063 0.000 0.432 128 D N 4.128 124.408 120.400 -0.200 0.000 2.855 128 D HA 0.258 4.803 4.640 -0.159 0.000 0.241 128 D C -1.667 174.484 176.300 -0.247 0.000 1.277 128 D CA -0.463 53.431 54.000 -0.178 0.000 0.918 128 D CB 3.348 44.088 40.800 -0.099 0.000 1.462 128 D HN 0.643 8.754 8.370 -0.241 0.114 0.559 129 c N 2.976 121.433 118.600 -0.237 0.000 3.000 129 c HA 0.385 4.807 4.570 -0.247 0.000 0.286 129 c C 0.453 174.437 174.090 -0.177 0.000 1.343 129 c CA -1.810 54.384 56.329 -0.225 0.000 1.742 129 c CB 0.277 42.656 42.510 -0.217 0.000 2.200 129 c HN 0.553 8.664 8.230 -0.198 0.000 0.621 130 T N 4.703 119.151 114.554 -0.178 0.000 2.903 130 T HA -0.285 3.943 4.350 -0.204 0.000 0.299 130 T C -0.551 173.931 174.700 -0.363 0.000 1.041 130 T CA 1.766 63.737 62.100 -0.215 0.000 1.138 130 T CB 0.618 69.387 68.868 -0.166 0.000 1.040 130 T HN -0.297 7.776 8.240 -0.159 0.072 0.524 131 S N 5.704 121.064 115.700 -0.567 0.000 2.858 131 S HA -0.263 2.898 4.470 -2.182 0.000 0.328 131 S C -0.010 173.920 174.600 -1.117 0.000 1.149 131 S CA 0.206 57.577 58.200 -1.383 0.000 1.421 131 S CB -0.454 62.106 63.200 -1.066 0.000 1.461 131 S HN 0.251 8.312 8.310 -0.415 0.000 0.587 132 V N 6.664 126.146 119.914 -0.720 0.000 2.254 132 V HA -0.397 3.646 4.120 -0.128 0.000 0.242 132 V C 0.775 176.836 176.094 -0.055 0.000 1.024 132 V CA 3.142 65.363 62.300 -0.132 0.000 1.009 132 V CB 0.117 31.989 31.823 0.082 0.000 0.653 132 V HN -0.196 7.646 8.190 -0.580 0.000 0.474 133 T N -5.378 109.347 114.554 0.284 0.000 7.894 133 T HA -0.390 4.087 4.350 0.212 0.000 0.344 133 T C -0.505 174.224 174.700 0.047 0.000 1.622 133 T CA 1.672 63.898 62.100 0.210 0.000 2.550 133 T CB -0.528 68.454 68.868 0.191 0.000 2.738 133 T HN 0.139 8.712 8.240 0.555 0.000 1.238 134 D N -1.368 119.055 120.400 0.038 0.000 2.297 134 D HA -0.089 4.552 4.640 0.001 0.000 0.233 134 D C 0.183 176.505 176.300 0.036 0.000 1.056 134 D CA 1.527 55.542 54.000 0.026 0.000 0.938 134 D CB 0.967 41.790 40.800 0.039 0.000 1.048 134 D HN -0.134 8.141 8.370 0.055 0.128 0.442 135 L N -4.945 116.345 121.223 0.111 0.000 3.737 135 L HA -0.243 4.352 4.340 0.280 -0.087 0.418 135 L C -2.182 174.733 176.870 0.074 0.000 1.216 135 L CA 0.160 55.084 54.840 0.140 0.000 0.915 135 L CB -2.553 39.533 42.059 0.045 0.000 1.834 135 L HN -0.031 8.292 8.230 0.157 0.000 0.943 136 P HA -0.149 4.290 4.420 0.032 0.000 0.234 136 P C -0.701 176.642 177.300 0.071 0.000 1.162 136 P CA 1.253 64.385 63.100 0.053 0.000 0.759 136 P CB -0.446 31.284 31.700 0.050 0.000 0.813 137 N N -2.980 115.775 118.700 0.092 0.000 2.313 137 N HA 0.024 4.817 4.740 0.088 0.000 0.207 137 N C -0.837 174.766 175.510 0.155 0.000 1.141 137 N CA 0.333 53.444 53.050 0.101 0.000 0.830 137 N CB 0.476 39.009 38.487 0.077 0.000 1.008 137 N HN 0.082 8.391 8.380 0.108 0.136 0.481 138 A N 0.320 123.228 122.820 0.147 0.000 3.444 138 A HA 0.192 4.757 4.320 0.407 0.000 0.189 138 A C -1.963 175.822 177.584 0.336 0.000 1.542 138 A CA -0.599 51.573 52.037 0.224 0.000 0.867 138 A CB 1.977 20.943 19.000 -0.055 0.000 1.712 138 A HN -0.552 7.552 8.150 0.089 0.099 0.556 139 F N -5.925 114.055 119.950 0.050 0.000 2.603 139 F HA 0.399 4.945 4.527 0.032 0.000 0.317 139 F C -2.086 173.733 175.800 0.032 0.000 1.066 139 F CA -2.844 55.181 58.000 0.041 0.000 0.941 139 F CB 1.476 40.508 39.000 0.052 0.000 1.291 139 F HN 0.144 8.142 8.300 -0.503 0.000 0.472 140 D N -0.916 119.574 120.400 0.149 0.000 2.419 140 D HA -0.236 4.404 4.640 0.000 0.000 0.236 140 D C -0.037 176.287 176.300 0.041 0.000 1.165 140 D CA 2.154 56.187 54.000 0.056 0.000 0.882 140 D CB 0.886 41.731 40.800 0.075 0.000 1.201 140 D HN 0.055 8.554 8.370 0.216 0.000 0.443 141 G N -0.591 108.211 108.800 0.003 0.000 2.368 141 G HA2 -0.060 3.931 3.960 0.054 0.000 0.303 141 G HA3 -0.060 4.071 3.960 0.002 -0.170 0.303 141 G C -3.158 171.744 174.900 0.003 0.000 1.590 141 G CA -0.365 44.745 45.100 0.016 0.000 0.938 141 G HN -0.255 8.031 8.290 -0.007 0.000 0.675 142 P HA -0.041 4.393 4.420 0.023 0.000 0.252 142 P C -0.780 176.537 177.300 0.028 0.000 1.265 142 P CA -0.129 62.992 63.100 0.035 0.000 0.775 142 P CB 0.112 31.852 31.700 0.066 0.000 1.128 143 I N 1.931 122.508 120.570 0.013 0.000 2.587 143 I HA -0.282 3.936 4.170 0.034 -0.027 0.284 143 I C -0.726 175.394 176.117 0.005 0.000 1.134 143 I CA 0.330 61.644 61.300 0.023 0.000 1.410 143 I CB -0.063 37.967 38.000 0.051 0.000 1.392 143 I HN -0.179 7.896 8.210 -0.001 0.134 0.545 144 T N 11.283 125.848 114.554 0.018 0.000 3.162 144 T HA -0.001 4.490 4.350 -0.008 -0.146 0.264 144 T C -0.167 174.543 174.700 0.016 0.000 0.959 144 T CA 0.404 62.508 62.100 0.006 0.000 1.118 144 T CB -1.325 67.546 68.868 0.006 0.000 0.979 144 T HN 0.027 8.246 8.240 0.022 0.034 0.679 145 I N 8.077 128.629 120.570 -0.032 0.000 2.278 145 I HA -0.118 4.087 4.170 0.059 0.000 0.300 145 I C -0.461 175.635 176.117 -0.036 0.000 1.174 145 I CA 0.036 61.301 61.300 -0.058 0.000 1.347 145 I CB -1.343 36.477 38.000 -0.301 0.000 1.473 145 I HN 0.050 8.128 8.210 -0.064 0.094 0.595 146 T N 10.270 124.818 114.554 -0.010 0.000 2.781 146 T HA 0.298 4.755 4.350 -0.050 -0.137 0.305 146 T C -0.659 173.976 174.700 -0.109 0.000 1.001 146 T CA -0.137 61.931 62.100 -0.053 0.000 0.950 146 T CB 0.874 69.712 68.868 -0.050 0.000 0.955 146 T HN -0.295 7.959 8.240 0.023 0.000 0.471 147 I N 7.001 127.445 120.570 -0.210 0.000 2.322 147 I HA 0.119 4.161 4.170 -0.213 0.000 0.292 147 I C -1.707 174.022 176.117 -0.648 0.000 1.060 147 I CA -2.503 58.571 61.300 -0.376 0.000 1.309 147 I CB -1.106 36.654 38.000 -0.399 0.000 1.415 147 I HN 0.384 8.495 8.210 -0.164 0.000 0.492 148 V N 8.667 128.335 119.914 -0.410 0.000 2.408 148 V HA -0.051 3.817 4.120 -0.421 0.000 0.267 148 V C -1.048 174.810 176.094 -0.393 0.000 1.047 148 V CA -0.812 61.263 62.300 -0.375 0.000 0.937 148 V CB -0.187 31.507 31.823 -0.215 0.000 0.999 148 V HN 0.316 8.207 8.190 -0.272 0.136 0.472 149 N N 9.436 127.886 118.700 -0.417 0.000 2.466 149 N HA 0.131 4.871 4.740 -0.334 -0.201 0.263 149 N C 0.447 175.844 175.510 -0.188 0.000 1.178 149 N CA 0.440 53.317 53.050 -0.289 0.000 0.983 149 N CB 0.118 38.508 38.487 -0.161 0.000 1.331 149 N HN 0.557 8.557 8.380 -0.455 0.107 0.500 150 R N 3.668 124.049 120.500 -0.199 0.000 2.716 150 R HA -0.443 3.786 4.340 -0.187 0.000 0.298 150 R C -0.289 175.936 176.300 -0.124 0.000 0.805 150 R CA 3.891 59.892 56.100 -0.165 0.000 0.207 150 R CB -0.497 29.718 30.300 -0.141 0.000 0.581 150 R HN 0.951 8.974 8.270 -0.240 0.103 0.227 151 D N -3.710 116.634 120.400 -0.093 0.000 2.682 151 D HA 0.106 4.699 4.640 -0.078 0.000 0.291 151 D C 0.186 176.456 176.300 -0.050 0.000 1.585 151 D CA 0.104 54.061 54.000 -0.071 0.000 0.845 151 D CB 1.302 42.065 40.800 -0.062 0.000 1.323 151 D HN -0.492 7.825 8.370 -0.083 0.003 0.438 152 G N -0.715 108.057 108.800 -0.048 0.000 2.709 152 G HA2 0.162 4.109 3.960 -0.022 0.000 0.208 152 G HA3 0.162 4.111 3.960 -0.019 0.000 0.208 152 G C -0.656 174.234 174.900 -0.015 0.000 1.129 152 G CA 0.638 45.723 45.100 -0.026 0.000 0.793 152 G HN 0.383 8.528 8.290 -0.065 0.106 0.524 153 T N -0.711 113.828 114.554 -0.024 0.000 2.677 153 T HA 0.121 4.476 4.350 0.008 0.000 0.305 153 T C -2.573 172.078 174.700 -0.081 0.000 1.569 153 T CA -0.772 61.338 62.100 0.016 0.000 0.984 153 T CB 0.974 69.930 68.868 0.147 0.000 1.629 153 T HN -0.631 7.573 8.240 -0.061 0.000 0.494 154 R N -0.316 120.155 120.500 -0.050 0.000 2.542 154 R HA 0.547 4.733 4.340 -0.539 -0.170 0.284 154 R C -1.807 174.450 176.300 -0.073 0.000 1.167 154 R CA -0.574 55.385 56.100 -0.236 0.000 1.000 154 R CB 1.897 32.105 30.300 -0.154 0.000 1.229 154 R HN 0.011 8.333 8.270 0.087 0.000 0.416 155 Y N 1.078 121.327 120.300 -0.085 0.000 2.487 155 Y HA 0.345 4.857 4.550 -0.064 0.000 0.337 155 Y C -2.041 173.821 175.900 -0.064 0.000 1.076 155 Y CA -2.639 55.416 58.100 -0.074 0.000 1.115 155 Y CB 1.474 39.882 38.460 -0.087 0.000 1.235 155 Y HN 0.767 8.360 8.280 -1.144 0.000 0.468 156 V N -1.125 118.839 119.914 0.082 0.000 2.715 156 V HA 0.200 4.316 4.120 -0.007 0.000 0.310 156 V C -1.668 174.440 176.094 0.022 0.000 1.054 156 V CA -2.657 59.656 62.300 0.021 0.000 0.928 156 V CB 2.626 34.451 31.823 0.004 0.000 1.007 156 V HN 0.107 8.360 8.190 0.105 0.000 0.437 157 Q N 6.029 125.824 119.800 -0.008 0.000 2.648 157 Q HA 0.249 4.579 4.340 -0.016 0.000 0.300 157 Q C -2.331 173.640 176.000 -0.047 0.000 0.954 157 Q CA -1.208 54.579 55.803 -0.027 0.000 0.757 157 Q CB 4.066 32.779 28.738 -0.041 0.000 1.482 157 Q HN 0.237 8.412 8.270 -0.018 0.085 0.437 158 K N 0.943 121.309 120.400 -0.056 0.000 2.579 158 K HA 0.734 5.265 4.320 -0.055 -0.244 0.250 158 K C -1.016 175.533 176.600 -0.086 0.000 0.952 158 K CA -1.283 54.970 56.287 -0.056 0.000 0.857 158 K CB 2.229 34.713 32.500 -0.026 0.000 1.123 158 K HN 0.320 8.539 8.250 -0.052 0.000 0.433 159 G N 3.569 112.290 108.800 -0.132 0.000 3.008 159 G HA2 0.543 4.501 3.960 -0.118 0.000 0.148 159 G HA3 0.543 4.358 3.960 -0.242 0.000 0.148 159 G C -2.601 172.163 174.900 -0.227 0.000 1.184 159 G CA 0.390 45.381 45.100 -0.181 0.000 1.087 159 G HN 0.750 8.863 8.290 -0.126 0.101 0.602 160 E N -2.543 117.396 120.200 -0.434 0.000 2.422 160 E HA 0.423 4.648 4.350 -0.209 0.000 0.289 160 E C -2.039 173.951 176.600 -1.017 0.000 0.985 160 E CA -1.048 54.989 56.400 -0.606 0.000 0.812 160 E CB 4.374 33.662 29.700 -0.687 0.000 1.226 160 E HN -0.369 7.694 8.360 -0.495 0.000 0.419 161 Y N -0.625 119.228 120.300 -0.744 0.000 2.594 161 Y HA 0.116 4.505 4.550 -0.268 0.000 0.313 161 Y C -1.868 174.058 175.900 0.044 0.000 0.920 161 Y CA 1.439 59.356 58.100 -0.304 0.000 0.905 161 Y CB 0.129 38.511 38.460 -0.131 0.000 1.413 161 Y HN 0.340 8.693 8.280 0.122 0.000 0.571 162 R N 0.742 121.095 120.500 -0.245 0.000 2.173 162 R HA 0.025 4.195 4.340 -0.284 0.000 0.208 162 R C -0.532 175.755 176.300 -0.023 0.000 1.035 162 R CA 1.009 56.941 56.100 -0.280 0.000 1.004 162 R CB 0.728 30.774 30.300 -0.422 0.000 0.917 162 R HN -0.224 8.048 8.270 0.004 0.000 0.462 163 T N -4.660 109.939 114.554 0.076 0.000 3.720 163 T HA -0.272 4.166 4.350 0.146 0.000 0.381 163 T C -1.364 173.372 174.700 0.059 0.000 0.763 163 T CA 1.044 63.220 62.100 0.126 0.000 1.957 163 T CB -1.107 67.879 68.868 0.197 0.000 1.767 163 T HN -0.308 7.981 8.240 0.082 0.000 0.743 164 N N 0.424 119.136 118.700 0.019 0.000 2.918 164 N HA 0.231 4.975 4.740 0.007 0.000 0.270 164 N C -0.695 174.797 175.510 -0.031 0.000 1.536 164 N CA -1.682 51.364 53.050 -0.008 0.000 0.877 164 N CB 0.792 39.258 38.487 -0.035 0.000 1.190 164 N HN -0.046 8.342 8.380 0.014 0.000 0.492 165 P HA 0.037 4.370 4.420 -0.145 0.000 0.225 165 P C 0.335 177.572 177.300 -0.105 0.000 1.156 165 P CA 1.400 64.473 63.100 -0.045 0.000 0.787 165 P CB 0.291 32.070 31.700 0.132 0.000 0.802 166 E N -3.352 116.835 120.200 -0.022 0.000 2.268 166 E HA -0.275 4.095 4.350 0.033 0.000 0.195 166 E C 0.294 176.859 176.600 -0.059 0.000 0.995 166 E CA 1.950 58.344 56.400 -0.009 0.000 0.836 166 E CB -0.736 28.972 29.700 0.015 0.000 0.763 166 E HN 0.266 8.595 8.360 0.002 0.033 0.491 167 D N -2.545 117.800 120.400 -0.092 0.000 2.348 167 D HA -0.155 4.447 4.640 -0.062 0.000 0.216 167 D C 0.491 176.703 176.300 -0.148 0.000 0.970 167 D CA 2.305 56.248 54.000 -0.094 0.000 0.889 167 D CB 0.285 41.038 40.800 -0.078 0.000 0.912 167 D HN -0.605 7.669 8.370 -0.089 0.042 0.524 168 I N -1.672 118.727 120.570 -0.284 0.000 3.325 168 I HA -0.028 3.995 4.170 -0.245 0.000 0.237 168 I C 0.798 176.734 176.117 -0.301 0.000 1.068 168 I CA 1.069 62.122 61.300 -0.412 0.000 1.511 168 I CB 0.771 38.269 38.000 -0.836 0.000 1.409 168 I HN -0.532 7.303 8.210 -0.321 0.182 0.464 169 Y N -1.839 118.469 120.300 0.013 0.000 2.944 169 Y HA 0.420 4.976 4.550 0.010 0.000 0.335 169 Y C -2.103 173.804 175.900 0.012 0.000 1.075 169 Y CA -4.141 53.966 58.100 0.012 0.000 1.240 169 Y CB -1.965 36.502 38.460 0.012 0.000 1.167 169 Y HN -0.641 6.953 8.280 -1.144 0.000 0.555 170 P HA -0.016 4.446 4.420 0.071 0.000 0.266 170 P C -0.725 176.632 177.300 0.096 0.000 1.193 170 P CA 0.216 63.366 63.100 0.083 0.000 0.770 170 P CB 0.944 32.672 31.700 0.045 0.000 0.836 171 S N 1.008 116.753 115.700 0.076 0.000 2.338 171 S HA -0.090 4.418 4.470 0.063 0.000 0.197 171 S C -0.477 174.147 174.600 0.040 0.000 0.990 171 S CA 0.536 58.772 58.200 0.059 0.000 0.920 171 S CB 0.153 63.386 63.200 0.054 0.000 0.903 171 S HN 0.009 8.359 8.310 0.067 0.000 0.542 172 N N 2.430 121.150 118.700 0.033 0.000 2.501 172 N HA 0.268 5.021 4.740 0.023 0.000 0.245 172 N C -2.825 172.698 175.510 0.021 0.000 0.974 172 N CA -1.570 51.495 53.050 0.024 0.000 0.941 172 N CB 0.516 39.015 38.487 0.020 0.000 1.122 172 N HN -0.122 8.278 8.380 0.035 0.000 0.507 173 P HA 0.099 4.529 4.420 0.017 0.000 0.271 173 P C -1.065 176.243 177.300 0.013 0.000 1.216 173 P CA -0.205 62.904 63.100 0.016 0.000 0.771 173 P CB 0.687 32.396 31.700 0.015 0.000 0.864 174 T N -0.378 114.182 114.554 0.011 0.000 2.910 174 T HA 0.061 4.416 4.350 0.009 0.000 0.293 174 T C -0.580 174.124 174.700 0.007 0.000 1.015 174 T CA -0.126 61.979 62.100 0.009 0.000 1.094 174 T CB 0.793 69.665 68.868 0.007 0.000 0.968 174 T HN -0.172 8.074 8.240 0.011 0.000 0.521 175 D N 1.828 122.232 120.400 0.006 0.000 2.312 175 D HA 0.131 4.774 4.640 0.005 0.000 0.229 175 D C -1.231 175.072 176.300 0.005 0.000 1.337 175 D CA 0.717 54.720 54.000 0.005 0.000 0.964 175 D CB 1.148 41.951 40.800 0.006 0.000 1.456 175 D HN -0.397 7.977 8.370 0.006 0.000 0.547 176 D N 1.033 121.436 120.400 0.004 0.000 3.105 176 D HA 0.035 4.677 4.640 0.004 0.000 0.291 176 D C -0.558 175.744 176.300 0.003 0.000 1.218 176 D CA 0.092 54.094 54.000 0.003 0.000 1.029 176 D CB 0.518 41.319 40.800 0.003 0.000 1.207 176 D HN 0.103 8.476 8.370 0.004 0.000 0.437 177 D N 1.063 121.464 120.400 0.002 0.000 2.487 177 D HA -0.037 4.604 4.640 0.002 0.000 0.243 177 D C 0.125 176.426 176.300 0.002 0.000 1.154 177 D CA 0.456 54.457 54.000 0.002 0.000 0.876 177 D CB 0.977 41.778 40.800 0.002 0.000 1.161 177 D HN -0.230 8.142 8.370 0.002 0.000 0.478 178 V N 0.000 119.915 119.914 0.002 0.000 2.409 178 V HA 0.000 4.121 4.120 0.002 0.000 0.244 178 V CA 0.000 62.301 62.300 0.002 0.000 1.235 178 V CB 0.000 31.824 31.823 0.002 0.000 1.184 178 V HN 0.000 8.191 8.190 0.002 0.000 0.556