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 1h2o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFTYESEFT SEIPPPRLFK AFVLDADNLV PKIAPQAIKH SEILWGDGGP DATA SEQUENCE GTIKKITFGE GSQYGYVKHK IDSIDKENYS YSYTLIEGDA LGDTLEKISY DATA SEQUENCE ETKLVASPSG GSIIKSTSHY HTKGNVEIKE EHVKAGKEKA SNLFKLIETY DATA SEQUENCE LKGHPDAYN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 1 G C 0.000 174.916 174.900 0.026 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 V N -0.481 119.367 119.914 -0.111 0.000 2.604 2 V HA 0.817 5.167 4.120 -0.034 -0.250 0.305 2 V C -1.035 174.973 176.094 -0.142 0.000 1.043 2 V CA -2.787 59.439 62.300 -0.123 0.000 0.888 2 V CB 2.074 33.732 31.823 -0.274 0.000 0.995 2 V HN -0.535 7.552 8.190 -0.172 0.000 0.429 3 F N 5.973 125.840 119.950 -0.138 0.000 2.397 3 F HA 0.082 4.440 4.527 -0.282 0.000 0.331 3 F C -0.842 174.798 175.800 -0.267 0.000 1.090 3 F CA -0.459 57.406 58.000 -0.225 0.000 1.065 3 F CB 2.326 41.254 39.000 -0.120 0.000 1.184 3 F HN -0.050 8.615 8.300 0.607 0.000 0.499 4 T N 3.086 117.359 114.554 -0.469 0.000 2.847 4 T HA 0.345 4.812 4.350 -0.006 -0.121 0.291 4 T C -1.344 172.939 174.700 -0.696 0.000 0.998 4 T CA -0.514 61.405 62.100 -0.301 0.000 0.967 4 T CB 1.248 70.076 68.868 -0.067 0.000 0.954 4 T HN 0.107 7.926 8.240 -0.702 0.000 0.441 5 Y N 5.668 125.905 120.300 -0.105 0.000 2.391 5 Y HA 0.245 4.788 4.550 -0.012 0.000 0.341 5 Y C -2.077 173.781 175.900 -0.071 0.000 0.965 5 Y CA -1.390 56.680 58.100 -0.051 0.000 1.067 5 Y CB 3.436 41.886 38.460 -0.016 0.000 1.199 5 Y HN 0.841 8.913 8.280 -0.347 0.000 0.450 6 E N 2.455 122.740 120.200 0.141 0.000 2.343 6 E HA 0.590 5.114 4.350 0.095 -0.118 0.270 6 E C -2.030 174.654 176.600 0.140 0.000 0.895 6 E CA -2.045 54.420 56.400 0.108 0.000 0.767 6 E CB 3.598 33.342 29.700 0.074 0.000 1.248 6 E HN 0.147 8.608 8.360 0.168 0.000 0.440 7 S N -0.811 114.988 115.700 0.165 0.000 2.667 7 S HA 0.343 4.918 4.470 0.176 0.000 0.292 7 S C -1.688 173.044 174.600 0.221 0.000 1.126 7 S CA -1.603 56.728 58.200 0.219 0.000 0.881 7 S CB 1.748 65.121 63.200 0.289 0.000 1.132 7 S HN 0.674 8.968 8.310 0.161 0.114 0.492 8 E N 0.480 120.851 120.200 0.286 0.000 2.307 8 E HA 0.650 5.049 4.350 -0.171 -0.152 0.280 8 E C -1.149 175.586 176.600 0.225 0.000 0.900 8 E CA -0.778 55.672 56.400 0.084 0.000 0.790 8 E CB 2.730 32.446 29.700 0.025 0.000 1.261 8 E HN 0.082 8.639 8.360 0.328 0.000 0.405 9 F N 0.929 120.845 119.950 -0.057 0.000 2.869 9 F HA 0.551 5.065 4.527 -0.022 0.000 0.325 9 F C -2.579 173.193 175.800 -0.047 0.000 1.184 9 F CA -1.469 56.506 58.000 -0.043 0.000 0.951 9 F CB 1.261 40.234 39.000 -0.045 0.000 1.421 9 F HN 0.605 8.248 8.300 -1.096 0.000 0.501 10 T N -4.783 109.844 114.554 0.121 0.000 2.812 10 T HA 0.660 5.071 4.350 -0.090 -0.116 0.294 10 T C -1.160 173.602 174.700 0.103 0.000 1.159 10 T CA -1.554 60.558 62.100 0.020 0.000 1.008 10 T CB 2.914 71.786 68.868 0.007 0.000 1.289 10 T HN -0.135 8.250 8.240 0.242 0.000 0.514 11 S N -1.311 114.426 115.700 0.062 0.000 2.588 11 S HA 0.280 4.803 4.470 0.087 0.000 0.269 11 S C -0.827 173.805 174.600 0.054 0.000 1.157 11 S CA -1.209 57.038 58.200 0.079 0.000 0.824 11 S CB 2.231 65.494 63.200 0.106 0.000 1.126 11 S HN 0.390 8.613 8.310 0.026 0.103 0.464 12 E N 3.297 123.529 120.200 0.055 0.000 2.299 12 E HA -0.014 4.357 4.350 0.036 0.000 0.193 12 E C 0.301 176.929 176.600 0.045 0.000 0.998 12 E CA 1.332 57.757 56.400 0.043 0.000 0.851 12 E CB 0.377 30.102 29.700 0.041 0.000 0.795 12 E HN 0.549 8.946 8.360 0.062 0.000 0.492 13 I N 1.347 121.951 120.570 0.058 0.000 2.696 13 I HA -0.108 4.097 4.170 0.058 0.000 0.284 13 I C -2.370 173.776 176.117 0.048 0.000 1.129 13 I CA -2.152 59.186 61.300 0.063 0.000 1.410 13 I CB 0.003 38.057 38.000 0.091 0.000 1.399 13 I HN -0.903 7.314 8.210 0.067 0.033 0.579 14 P HA 0.295 4.718 4.420 0.006 0.000 0.271 14 P C -1.280 176.003 177.300 -0.028 0.000 1.216 14 P CA -1.751 61.352 63.100 0.005 0.000 0.776 14 P CB 0.200 31.903 31.700 0.004 0.000 0.881 15 P HA 0.125 4.528 4.420 -0.027 0.000 0.220 15 P C -1.080 175.974 177.300 -0.411 0.000 1.152 15 P CA 2.690 65.704 63.100 -0.143 0.000 0.812 15 P CB -1.612 30.067 31.700 -0.034 0.000 0.792 16 P HA -0.056 3.660 4.420 -1.172 0.000 0.225 16 P C 1.519 178.725 177.300 -0.157 0.000 1.156 16 P CA 2.264 64.882 63.100 -0.803 0.000 0.787 16 P CB -0.514 30.767 31.700 -0.699 0.000 0.802 17 R N -2.824 117.661 120.500 -0.025 0.000 2.080 17 R HA -0.090 4.437 4.340 0.312 0.000 0.222 17 R C 1.959 178.375 176.300 0.193 0.000 1.107 17 R CA 3.470 59.702 56.100 0.220 0.000 0.980 17 R CB -0.060 30.388 30.300 0.247 0.000 0.879 17 R HN -0.854 7.339 8.270 -0.076 0.032 0.439 18 L N 0.442 121.740 121.223 0.126 0.000 2.156 18 L HA -0.138 4.266 4.340 0.106 0.000 0.208 18 L C 0.976 177.860 176.870 0.024 0.000 1.095 18 L CA 2.289 57.175 54.840 0.076 0.000 0.770 18 L CB -0.697 41.407 42.059 0.075 0.000 0.914 18 L HN -0.547 7.734 8.230 0.086 0.000 0.439 19 F N 0.974 120.864 119.950 -0.100 0.000 2.051 19 F HA -0.464 4.112 4.527 0.082 0.000 0.296 19 F C 1.013 176.731 175.800 -0.137 0.000 1.122 19 F CA 4.378 62.354 58.000 -0.040 0.000 1.201 19 F CB -0.141 38.827 39.000 -0.055 0.000 0.978 19 F HN 0.449 8.712 8.300 0.147 0.124 0.472 20 K N -1.358 118.971 120.400 -0.118 0.000 2.074 20 K HA -0.542 3.626 4.320 -0.255 0.000 0.209 20 K C 2.197 178.425 176.600 -0.621 0.000 1.048 20 K CA 3.407 59.493 56.287 -0.333 0.000 0.926 20 K CB -0.247 32.106 32.500 -0.245 0.000 0.713 20 K HN -0.527 7.774 8.250 0.085 0.000 0.444 21 A N -2.278 120.016 122.820 -0.878 0.000 1.929 21 A HA -0.260 3.546 4.320 -0.857 0.000 0.216 21 A C 1.369 178.742 177.584 -0.351 0.000 1.176 21 A CA 2.843 54.398 52.037 -0.802 0.000 0.628 21 A CB -0.392 18.171 19.000 -0.728 0.000 0.816 21 A HN -0.610 7.037 8.150 -0.827 0.006 0.444 22 F N -2.491 117.162 119.950 -0.495 0.000 2.187 22 F HA -0.217 4.077 4.527 -0.389 0.000 0.295 22 F C 0.821 176.229 175.800 -0.653 0.000 1.091 22 F CA 2.719 60.448 58.000 -0.452 0.000 1.308 22 F CB 0.869 39.703 39.000 -0.277 0.000 1.030 22 F HN -0.144 7.863 8.300 -0.156 0.199 0.487 23 V N -3.580 115.879 119.914 -0.759 0.000 2.627 23 V HA -0.043 3.349 4.120 -1.214 0.000 0.239 23 V C 1.258 176.997 176.094 -0.592 0.000 1.077 23 V CA 1.798 63.498 62.300 -1.002 0.000 1.103 23 V CB 0.410 31.425 31.823 -1.346 0.000 0.802 23 V HN 0.370 8.020 8.190 -0.706 0.116 0.482 24 L N -3.118 117.814 121.223 -0.485 0.000 2.599 24 L HA -0.085 4.123 4.340 -0.220 0.000 0.230 24 L C 0.699 177.417 176.870 -0.254 0.000 1.141 24 L CA 1.927 56.599 54.840 -0.280 0.000 0.877 24 L CB 0.260 42.204 42.059 -0.191 0.000 1.009 24 L HN -0.633 7.190 8.230 -0.579 0.060 0.447 25 D N -3.144 117.061 120.400 -0.325 0.000 2.567 25 D HA 0.108 4.643 4.640 -0.174 0.000 0.268 25 D C 0.024 176.165 176.300 -0.266 0.000 1.448 25 D CA 0.172 54.024 54.000 -0.248 0.000 0.811 25 D CB -0.114 40.525 40.800 -0.269 0.000 1.192 25 D HN -0.199 7.857 8.370 -0.407 0.070 0.488 26 A N -0.650 121.965 122.820 -0.340 0.000 2.125 26 A HA -0.242 3.938 4.320 -0.341 -0.065 0.219 26 A C 1.063 178.474 177.584 -0.289 0.000 1.156 26 A CA 2.496 54.313 52.037 -0.366 0.000 0.671 26 A CB -0.007 18.681 19.000 -0.520 0.000 0.794 26 A HN -0.693 7.224 8.150 -0.388 0.000 0.459 27 D N -3.568 116.684 120.400 -0.247 0.000 2.269 27 D HA -0.219 4.268 4.640 -0.255 0.000 0.208 27 D C 0.400 176.593 176.300 -0.179 0.000 0.963 27 D CA 2.450 56.316 54.000 -0.222 0.000 0.864 27 D CB -0.037 40.646 40.800 -0.194 0.000 0.936 27 D HN 0.434 8.603 8.370 -0.240 0.057 0.505 28 N N -5.595 113.019 118.700 -0.144 0.000 2.118 28 N HA 0.054 4.742 4.740 -0.086 0.000 0.226 28 N C 0.497 175.955 175.510 -0.087 0.000 1.305 28 N CA 0.306 53.303 53.050 -0.088 0.000 0.890 28 N CB 1.710 40.172 38.487 -0.041 0.000 1.118 28 N HN -0.454 7.685 8.380 -0.157 0.147 0.511 29 L N -0.642 120.488 121.223 -0.155 0.000 2.253 29 L HA 0.226 4.398 4.340 -0.279 0.000 0.205 29 L C 0.147 176.898 176.870 -0.199 0.000 1.078 29 L CA 2.016 56.710 54.840 -0.243 0.000 0.805 29 L CB 0.729 42.610 42.059 -0.297 0.000 0.963 29 L HN -0.187 7.820 8.230 -0.181 0.115 0.459 30 V N -0.140 119.676 119.914 -0.163 0.000 2.407 30 V HA -0.076 3.987 4.120 -0.095 0.000 0.245 30 V C -1.068 174.985 176.094 -0.070 0.000 1.041 30 V CA 4.791 67.022 62.300 -0.115 0.000 1.040 30 V CB -2.896 28.836 31.823 -0.151 0.000 0.671 30 V HN -0.789 7.287 8.190 -0.189 0.000 0.455 31 P HA 0.084 4.498 4.420 -0.009 0.000 0.249 31 P C -0.821 176.475 177.300 -0.007 0.000 1.241 31 P CA 0.375 63.457 63.100 -0.030 0.000 0.781 31 P CB -0.588 31.085 31.700 -0.045 0.000 1.088 32 K N -3.045 117.350 120.400 -0.009 0.000 2.443 32 K HA 0.034 4.380 4.320 0.044 0.000 0.200 32 K C 0.393 177.026 176.600 0.056 0.000 1.278 32 K CA 0.610 56.919 56.287 0.037 0.000 0.925 32 K CB 1.984 34.521 32.500 0.062 0.000 1.225 32 K HN -0.822 7.194 8.250 -0.041 0.209 0.514 33 I N -1.398 119.185 120.570 0.021 0.000 2.480 33 I HA -0.179 4.054 4.170 0.105 0.000 0.251 33 I C -0.087 176.047 176.117 0.028 0.000 1.124 33 I CA 1.861 63.187 61.300 0.044 0.000 1.444 33 I CB 1.220 39.208 38.000 -0.021 0.000 1.098 33 I HN -0.338 7.852 8.210 -0.034 0.000 0.428 34 A N -1.867 120.956 122.820 0.006 0.000 2.943 34 A HA 0.500 4.829 4.320 0.015 0.000 0.327 34 A C -2.410 175.181 177.584 0.012 0.000 1.141 34 A CA -2.490 49.551 52.037 0.006 0.000 0.773 34 A CB 0.023 19.018 19.000 -0.010 0.000 1.143 34 A HN -0.462 7.682 8.150 -0.010 0.000 0.463 35 P HA 0.088 4.663 4.420 0.030 -0.136 0.242 35 P C -0.085 177.236 177.300 0.035 0.000 1.197 35 P CA 0.589 63.707 63.100 0.030 0.000 0.765 35 P CB 0.653 32.373 31.700 0.032 0.000 0.936 36 Q N -3.239 116.576 119.800 0.025 0.000 2.398 36 Q HA -0.063 4.293 4.340 0.027 0.000 0.204 36 Q C -0.027 175.983 176.000 0.017 0.000 0.932 36 Q CA 1.862 57.677 55.803 0.020 0.000 0.916 36 Q CB -0.229 28.513 28.738 0.007 0.000 1.024 36 Q HN 0.145 8.330 8.270 0.018 0.095 0.504 37 A N -1.490 121.341 122.820 0.018 0.000 1.944 37 A HA 0.153 4.434 4.320 -0.065 0.000 0.209 37 A C -0.927 176.765 177.584 0.180 0.000 1.328 37 A CA 0.563 52.599 52.037 -0.001 0.000 0.693 37 A CB 1.310 20.281 19.000 -0.049 0.000 0.994 37 A HN -0.659 7.465 8.150 0.020 0.037 0.485 38 I N -3.722 116.960 120.570 0.186 0.000 2.525 38 I HA 0.275 4.925 4.170 0.484 -0.189 0.301 38 I C -1.139 175.042 176.117 0.106 0.000 0.992 38 I CA -0.346 61.099 61.300 0.242 0.000 1.162 38 I CB 2.834 40.905 38.000 0.118 0.000 1.332 38 I HN -0.863 7.402 8.210 0.092 0.000 0.458 39 K N 5.222 125.667 120.400 0.075 0.000 2.399 39 K HA 0.106 4.465 4.320 0.064 0.000 0.196 39 K C -0.555 176.107 176.600 0.103 0.000 1.103 39 K CA -0.361 55.968 56.287 0.070 0.000 0.986 39 K CB 2.300 34.838 32.500 0.064 0.000 0.952 39 K HN 0.732 8.864 8.250 0.039 0.142 0.541 40 H N -3.692 115.323 119.070 -0.091 0.000 3.037 40 H HA 0.126 4.637 4.556 -0.075 0.000 0.336 40 H C -2.971 172.266 175.328 -0.152 0.000 1.323 40 H CA -0.420 55.569 56.048 -0.098 0.000 1.159 40 H CB 2.551 32.269 29.762 -0.074 0.000 1.882 40 H HN -0.603 7.709 8.280 0.053 0.000 0.535 41 S N 2.044 117.259 115.700 -0.809 0.000 2.677 41 S HA 0.384 4.765 4.470 -0.381 -0.140 0.283 41 S C -1.800 172.386 174.600 -0.690 0.000 1.159 41 S CA -0.399 57.450 58.200 -0.585 0.000 1.001 41 S CB 2.230 65.213 63.200 -0.361 0.000 1.032 41 S HN 0.302 8.063 8.310 -0.915 0.000 0.487 42 E N 6.130 126.089 120.200 -0.402 0.000 2.316 42 E HA 0.236 4.448 4.350 -0.231 0.000 0.254 42 E C -1.156 175.397 176.600 -0.079 0.000 0.902 42 E CA -1.762 54.520 56.400 -0.196 0.000 0.801 42 E CB 2.816 32.523 29.700 0.013 0.000 1.270 42 E HN -0.232 7.981 8.360 -0.245 0.000 0.414 43 I N 6.141 126.667 120.570 -0.074 0.000 2.826 43 I HA -0.371 3.873 4.170 -0.013 -0.081 0.295 43 I C 0.137 176.280 176.117 0.044 0.000 1.213 43 I CA 2.062 63.354 61.300 -0.013 0.000 1.436 43 I CB -0.096 37.895 38.000 -0.014 0.000 1.348 43 I HN 0.631 8.779 8.210 -0.103 0.000 0.570 44 L N 5.558 126.848 121.223 0.111 0.000 2.357 44 L HA 0.049 4.466 4.340 0.129 0.000 0.211 44 L C 0.091 177.160 176.870 0.331 0.000 1.075 44 L CA 1.310 56.269 54.840 0.198 0.000 0.830 44 L CB 0.870 43.060 42.059 0.219 0.000 0.996 44 L HN 0.931 9.101 8.230 0.109 0.126 0.467 45 W N -2.931 118.369 121.300 -0.001 0.000 2.820 45 W HA 0.126 4.788 4.660 0.004 0.000 0.350 45 W C 0.644 177.166 176.519 0.006 0.000 1.116 45 W CA -0.154 57.195 57.345 0.006 0.000 1.146 45 W CB 2.263 31.732 29.460 0.015 0.000 1.433 45 W HN -0.385 7.955 8.180 0.354 0.052 0.561 46 G N 2.052 110.916 108.800 0.107 0.000 2.661 46 G HA2 -0.519 3.517 3.960 0.126 0.000 0.327 46 G HA3 -0.519 3.444 3.960 0.004 0.000 0.327 46 G C -0.112 174.816 174.900 0.046 0.000 1.320 46 G CA 1.997 47.138 45.100 0.069 0.000 0.997 46 G HN 0.200 8.459 8.290 -0.051 0.000 0.543 47 D N 2.380 122.813 120.400 0.056 0.000 2.755 47 D HA 0.087 4.738 4.640 0.018 0.000 0.293 47 D C -0.981 175.337 176.300 0.030 0.000 1.642 47 D CA -0.101 53.916 54.000 0.027 0.000 0.825 47 D CB 1.878 42.684 40.800 0.010 0.000 1.303 47 D HN -0.090 8.325 8.370 0.075 0.000 0.434 48 G N -1.643 107.194 108.800 0.062 0.000 2.480 48 G HA2 -0.146 3.834 3.960 0.035 0.000 0.193 48 G HA3 -0.146 3.859 3.960 0.076 0.000 0.193 48 G C -0.002 174.969 174.900 0.118 0.000 1.004 48 G CA -0.148 44.995 45.100 0.070 0.000 0.696 48 G HN -0.382 7.960 8.290 0.087 0.000 0.478 49 G N 1.288 110.152 108.800 0.105 0.000 2.631 49 G HA2 0.139 4.158 3.960 0.099 0.000 0.271 49 G HA3 0.139 4.174 3.960 0.126 0.000 0.271 49 G C -2.436 172.541 174.900 0.128 0.000 1.302 49 G CA -1.532 43.638 45.100 0.116 0.000 1.002 49 G HN -0.436 7.847 8.290 0.087 0.059 0.519 50 P HA -0.266 4.322 4.420 0.101 -0.107 0.276 50 P C -0.344 177.020 177.300 0.106 0.000 1.243 50 P CA 0.453 63.614 63.100 0.101 0.000 0.768 50 P CB -0.260 31.489 31.700 0.083 0.000 0.856 51 G N 6.150 115.011 108.800 0.101 0.000 2.213 51 G HA2 -0.342 3.707 3.960 0.148 0.000 0.226 51 G HA3 -0.342 3.656 3.960 0.062 0.000 0.226 51 G C -0.030 174.980 174.900 0.184 0.000 0.992 51 G CA -0.215 44.956 45.100 0.118 0.000 0.632 51 G HN 0.697 8.916 8.290 0.085 0.122 0.511 52 T N 3.442 118.110 114.554 0.189 0.000 2.802 52 T HA -0.045 4.453 4.350 0.375 0.076 0.305 52 T C -1.343 173.465 174.700 0.180 0.000 1.053 52 T CA 2.350 64.595 62.100 0.243 0.000 1.058 52 T CB 1.177 70.148 68.868 0.172 0.000 0.988 52 T HN -0.567 7.682 8.240 0.155 0.085 0.539 53 I N 2.329 123.030 120.570 0.219 0.000 2.478 53 I HA 0.510 4.951 4.170 0.066 -0.231 0.287 53 I C -1.540 174.638 176.117 0.102 0.000 1.042 53 I CA -1.107 60.254 61.300 0.102 0.000 1.067 53 I CB 3.043 41.032 38.000 -0.018 0.000 1.233 53 I HN -0.396 7.983 8.210 0.333 0.030 0.431 54 K N 7.081 127.518 120.400 0.063 0.000 2.182 54 K HA 0.358 4.671 4.320 -0.012 0.000 0.262 54 K C -1.741 174.821 176.600 -0.062 0.000 0.957 54 K CA -1.245 55.031 56.287 -0.018 0.000 0.842 54 K CB 2.740 35.195 32.500 -0.074 0.000 1.099 54 K HN 1.204 9.371 8.250 0.092 0.138 0.438 55 K N 7.212 127.565 120.400 -0.078 0.000 2.290 55 K HA 0.421 4.891 4.320 -0.053 -0.182 0.250 55 K C -0.945 175.552 176.600 -0.171 0.000 1.092 55 K CA -1.157 55.078 56.287 -0.087 0.000 1.006 55 K CB 0.806 33.277 32.500 -0.048 0.000 1.549 55 K HN -0.166 8.045 8.250 -0.065 0.000 0.436 56 I N 7.298 127.679 120.570 -0.316 0.000 2.529 56 I HA 0.153 4.243 4.170 -0.322 -0.114 0.284 56 I C -0.689 175.075 176.117 -0.589 0.000 1.082 56 I CA 0.253 61.299 61.300 -0.423 0.000 1.406 56 I CB 1.258 38.925 38.000 -0.556 0.000 1.405 56 I HN -0.115 7.879 8.210 -0.361 0.000 0.548 57 T N 4.565 118.814 114.554 -0.508 0.000 2.912 57 T HA 0.404 4.260 4.350 -0.824 0.000 0.288 57 T C -0.523 173.779 174.700 -0.665 0.000 1.030 57 T CA -1.903 59.803 62.100 -0.656 0.000 1.020 57 T CB 1.451 70.145 68.868 -0.291 0.000 1.056 57 T HN 0.593 8.666 8.240 -0.278 0.000 0.480 58 F N -0.128 119.761 119.950 -0.103 0.000 2.594 58 F HA 0.653 5.314 4.527 -0.057 -0.168 0.335 58 F C 0.798 176.568 175.800 -0.049 0.000 1.058 58 F CA -2.616 55.341 58.000 -0.072 0.000 0.981 58 F CB 3.119 42.072 39.000 -0.079 0.000 1.289 58 F HN 0.977 8.840 8.300 -0.554 0.105 0.490 59 G N -1.914 107.000 108.800 0.190 0.000 4.424 59 G HA2 0.237 4.251 3.960 0.090 0.000 0.287 59 G HA3 0.237 4.259 3.960 0.104 0.000 0.287 59 G C -0.279 174.673 174.900 0.086 0.000 1.023 59 G CA -0.102 45.064 45.100 0.109 0.000 0.790 59 G HN -0.003 8.415 8.290 0.215 0.000 0.468 60 E N -0.346 119.906 120.200 0.086 0.000 2.273 60 E HA -0.307 4.058 4.350 0.026 0.000 0.198 60 E C 0.355 176.980 176.600 0.042 0.000 1.002 60 E CA 1.373 57.798 56.400 0.041 0.000 0.828 60 E CB 0.190 29.901 29.700 0.018 0.000 0.747 60 E HN 0.250 8.686 8.360 0.126 0.000 0.491 61 G N -3.813 105.023 108.800 0.060 0.000 2.427 61 G HA2 0.027 4.014 3.960 0.046 0.000 0.306 61 G HA3 0.027 4.014 3.960 0.046 0.000 0.306 61 G C -1.240 173.703 174.900 0.073 0.000 1.280 61 G CA -0.346 44.786 45.100 0.054 0.000 0.837 61 G HN -0.906 7.388 8.290 0.078 0.043 0.482 62 S N -1.400 114.339 115.700 0.065 0.000 2.356 62 S HA -0.237 4.280 4.470 0.078 0.000 0.223 62 S C 0.444 175.111 174.600 0.112 0.000 1.032 62 S CA 1.517 59.762 58.200 0.076 0.000 1.005 62 S CB 0.277 63.508 63.200 0.052 0.000 0.867 62 S HN 0.054 8.394 8.310 0.051 0.000 0.449 63 Q N 0.468 120.329 119.800 0.101 0.000 2.310 63 Q HA -0.191 4.225 4.340 0.127 0.000 0.315 63 Q C -1.003 175.124 176.000 0.212 0.000 1.081 63 Q CA 0.136 56.018 55.803 0.130 0.000 0.981 63 Q CB 0.385 29.176 28.738 0.089 0.000 1.184 63 Q HN -0.296 8.019 8.270 0.076 0.000 0.389 64 Y N 3.466 123.811 120.300 0.074 0.000 2.569 64 Y HA -0.166 4.448 4.550 0.107 0.000 0.332 64 Y C 0.331 176.315 175.900 0.139 0.000 1.120 64 Y CA 0.332 58.506 58.100 0.123 0.000 1.416 64 Y CB 0.485 39.038 38.460 0.156 0.000 1.210 64 Y HN 0.078 8.552 8.280 0.323 0.000 0.528 65 G N 8.104 116.847 108.800 -0.096 0.000 2.938 65 G HA2 0.304 4.378 3.960 0.189 0.000 0.308 65 G HA3 0.304 4.224 3.960 -0.066 0.000 0.308 65 G C -2.905 171.908 174.900 -0.145 0.000 1.422 65 G CA -0.554 44.549 45.100 0.004 0.000 1.071 65 G HN 0.179 8.364 8.290 -0.175 0.000 0.530 66 Y N 2.142 122.199 120.300 -0.406 0.000 2.677 66 Y HA 0.715 4.292 4.550 -1.708 -0.052 0.334 66 Y C -2.562 173.115 175.900 -0.371 0.000 1.154 66 Y CA -2.693 54.909 58.100 -0.830 0.000 1.070 66 Y CB 2.746 40.740 38.460 -0.778 0.000 1.294 66 Y HN -0.301 7.480 8.280 -0.833 0.000 0.475 67 V N -5.810 113.997 119.914 -0.178 0.000 3.182 67 V HA 0.535 4.652 4.120 -0.006 0.000 0.308 67 V C -1.885 174.288 176.094 0.131 0.000 1.240 67 V CA -3.392 58.938 62.300 0.049 0.000 1.063 67 V CB 3.342 35.283 31.823 0.198 0.000 1.076 67 V HN 0.976 8.833 8.190 -0.362 0.116 0.446 68 K N -1.059 119.468 120.400 0.211 0.000 2.376 68 K HA 0.562 5.132 4.320 0.100 -0.190 0.257 68 K C -1.098 175.710 176.600 0.347 0.000 0.939 68 K CA -1.253 55.146 56.287 0.187 0.000 0.809 68 K CB 2.821 35.407 32.500 0.143 0.000 1.121 68 K HN -0.100 8.289 8.250 0.231 0.000 0.425 69 H N 4.234 123.301 119.070 -0.005 0.000 2.481 69 H HA 0.384 5.098 4.556 0.082 -0.109 0.333 69 H C -1.506 173.835 175.328 0.021 0.000 1.066 69 H CA -1.186 54.867 56.048 0.007 0.000 1.209 69 H CB 3.339 33.021 29.762 -0.133 0.000 1.445 69 H HN 1.267 9.512 8.280 0.164 0.134 0.488 70 K N 7.660 128.139 120.400 0.131 0.000 2.292 70 K HA 0.674 5.279 4.320 0.054 -0.253 0.270 70 K C -0.398 176.260 176.600 0.096 0.000 1.062 70 K CA -2.068 54.259 56.287 0.066 0.000 0.916 70 K CB 1.366 33.861 32.500 -0.008 0.000 1.166 70 K HN 1.199 9.392 8.250 0.126 0.133 0.458 71 I N 8.761 129.397 120.570 0.110 0.000 2.919 71 I HA -0.403 3.828 4.170 0.101 0.000 0.303 71 I C -0.364 175.787 176.117 0.058 0.000 1.221 71 I CA 1.637 62.999 61.300 0.104 0.000 1.444 71 I CB -1.396 36.688 38.000 0.140 0.000 1.331 71 I HN 0.402 8.680 8.210 0.114 0.000 0.572 72 D N 9.308 129.717 120.400 0.014 0.000 2.514 72 D HA 0.268 4.910 4.640 0.003 0.000 0.249 72 D C -0.642 175.668 176.300 0.016 0.000 1.036 72 D CA 0.735 54.732 54.000 -0.006 0.000 0.911 72 D CB 2.838 43.603 40.800 -0.057 0.000 1.145 72 D HN 0.848 9.093 8.370 -0.025 0.110 0.495 73 S N -3.845 111.870 115.700 0.025 0.000 2.595 73 S HA 0.170 4.695 4.470 0.091 0.000 0.270 73 S C -2.382 172.318 174.600 0.166 0.000 1.145 73 S CA -0.023 58.226 58.200 0.081 0.000 0.825 73 S CB 2.449 65.682 63.200 0.054 0.000 1.107 73 S HN 0.186 8.380 8.310 -0.019 0.104 0.461 74 I N -0.793 119.913 120.570 0.226 0.000 2.913 74 I HA 0.331 4.944 4.170 0.512 -0.136 0.302 74 I C -1.511 174.796 176.117 0.316 0.000 1.246 74 I CA -0.324 61.209 61.300 0.388 0.000 1.010 74 I CB 4.702 42.948 38.000 0.410 0.000 1.259 74 I HN 0.113 8.427 8.210 0.174 0.000 0.434 75 D N 4.782 125.419 120.400 0.396 0.000 2.468 75 D HA 0.366 5.061 4.640 0.092 0.000 0.272 75 D C -0.530 175.740 176.300 -0.050 0.000 1.221 75 D CA -0.670 53.402 54.000 0.120 0.000 0.860 75 D CB 0.349 41.158 40.800 0.016 0.000 1.190 75 D HN 0.423 9.205 8.370 0.685 0.000 0.509 76 K N 0.624 121.107 120.400 0.139 0.000 2.442 76 K HA -0.228 4.230 4.320 0.230 0.000 0.198 76 K C 0.147 176.722 176.600 -0.042 0.000 1.044 76 K CA 2.762 59.140 56.287 0.152 0.000 0.948 76 K CB -0.167 32.501 32.500 0.280 0.000 0.762 76 K HN 0.336 8.716 8.250 0.217 0.000 0.472 77 E N -4.634 115.456 120.200 -0.184 0.000 2.251 77 E HA -0.072 4.160 4.350 -0.198 0.000 0.194 77 E C 0.357 176.488 176.600 -0.782 0.000 0.964 77 E CA 1.270 57.483 56.400 -0.312 0.000 0.868 77 E CB 0.256 29.855 29.700 -0.169 0.000 0.828 77 E HN 0.019 8.231 8.360 -0.133 0.068 0.481 78 N N -3.258 115.017 118.700 -0.709 0.000 2.220 78 N HA 0.077 4.302 4.740 -0.859 0.000 0.195 78 N C -0.874 174.147 175.510 -0.815 0.000 1.123 78 N CA 0.277 52.869 53.050 -0.763 0.000 0.874 78 N CB 1.438 39.725 38.487 -0.333 0.000 0.995 78 N HN -0.897 7.111 8.380 -0.455 0.099 0.498 79 Y N -4.633 115.245 120.300 -0.703 0.000 3.233 79 Y HA -0.432 2.102 4.550 -3.361 -0.001 0.201 79 Y C -1.969 173.685 175.900 -0.411 0.000 1.486 79 Y CA 0.397 57.720 58.100 -1.295 0.000 1.326 79 Y CB -3.788 34.354 38.460 -0.530 0.000 1.460 79 Y HN 0.742 8.361 8.280 -0.878 0.134 0.512 80 S N -2.007 113.720 115.700 0.045 0.000 2.566 80 S HA 0.485 5.313 4.470 0.434 -0.098 0.298 80 S C -2.168 172.909 174.600 0.794 0.000 1.083 80 S CA -1.101 57.356 58.200 0.428 0.000 0.978 80 S CB 3.629 66.939 63.200 0.183 0.000 1.073 80 S HN -0.700 7.389 8.310 -0.185 0.110 0.491 81 Y N 3.640 124.233 120.300 0.488 0.000 2.421 81 Y HA 0.346 5.131 4.550 0.392 0.000 0.339 81 Y C -2.647 173.450 175.900 0.329 0.000 0.996 81 Y CA -1.434 56.919 58.100 0.422 0.000 1.046 81 Y CB 4.166 42.883 38.460 0.429 0.000 1.226 81 Y HN 1.284 9.787 8.280 0.601 0.138 0.445 82 S N 7.471 123.046 115.700 -0.208 0.000 2.677 82 S HA 0.761 5.174 4.470 -0.356 -0.157 0.283 82 S C -1.923 172.470 174.600 -0.345 0.000 1.159 82 S CA -1.157 56.874 58.200 -0.283 0.000 1.001 82 S CB 2.260 65.409 63.200 -0.084 0.000 1.032 82 S HN 0.795 8.995 8.310 -0.183 0.000 0.487 83 Y N 0.743 120.837 120.300 -0.342 0.000 2.669 83 Y HA 0.688 5.219 4.550 -0.205 -0.103 0.335 83 Y C -2.257 173.585 175.900 -0.097 0.000 1.116 83 Y CA -2.850 55.099 58.100 -0.251 0.000 1.081 83 Y CB 2.186 40.433 38.460 -0.355 0.000 1.297 83 Y HN 0.809 8.324 8.280 -1.274 0.000 0.484 84 T N 2.017 116.620 114.554 0.080 0.000 2.824 84 T HA 0.465 4.933 4.350 -0.013 -0.125 0.282 84 T C -1.583 173.168 174.700 0.085 0.000 0.993 84 T CA -0.686 61.431 62.100 0.028 0.000 0.967 84 T CB 1.713 70.557 68.868 -0.040 0.000 0.960 84 T HN 1.076 9.241 8.240 0.125 0.149 0.441 85 L N 7.746 129.037 121.223 0.113 0.000 2.307 85 L HA 0.752 5.331 4.340 0.074 -0.195 0.282 85 L C -1.162 175.755 176.870 0.077 0.000 1.051 85 L CA -1.250 53.647 54.840 0.095 0.000 0.804 85 L CB 2.588 44.751 42.059 0.174 0.000 1.197 85 L HN 0.300 8.512 8.230 0.142 0.103 0.431 86 I N -1.320 119.302 120.570 0.087 0.000 4.456 86 I HA 0.546 4.735 4.170 0.031 0.000 0.329 86 I C -0.780 175.379 176.117 0.070 0.000 1.313 86 I CA -0.818 60.512 61.300 0.051 0.000 1.205 86 I CB 2.333 40.343 38.000 0.016 0.000 1.179 86 I HN 0.006 8.292 8.210 0.126 0.000 0.419 87 E N 0.297 120.560 120.200 0.105 0.000 2.336 87 E HA 0.189 4.569 4.350 0.050 0.000 0.267 87 E C -1.528 175.122 176.600 0.084 0.000 0.906 87 E CA -1.197 55.248 56.400 0.076 0.000 0.781 87 E CB 3.460 33.217 29.700 0.095 0.000 1.261 87 E HN -0.936 7.512 8.360 0.145 0.000 0.436 88 G N 2.119 110.929 108.800 0.018 0.000 2.026 88 G HA2 -0.101 3.947 3.960 0.147 0.000 0.208 88 G HA3 -0.101 3.897 3.960 0.064 0.000 0.208 88 G C -0.616 174.303 174.900 0.033 0.000 1.640 88 G CA -0.263 44.878 45.100 0.068 0.000 0.946 88 G HN -0.002 8.267 8.290 -0.035 0.000 0.709 89 D N 5.724 126.119 120.400 -0.008 0.000 2.271 89 D HA -0.359 4.259 4.640 -0.037 0.000 0.207 89 D C 1.638 177.935 176.300 -0.004 0.000 0.983 89 D CA 2.483 56.471 54.000 -0.021 0.000 0.878 89 D CB -0.112 40.672 40.800 -0.027 0.000 0.920 89 D HN 0.690 9.046 8.370 -0.022 0.000 0.479 90 A N -2.388 120.469 122.820 0.060 0.000 2.119 90 A HA -0.141 4.143 4.320 -0.061 0.000 0.217 90 A C 1.577 179.218 177.584 0.095 0.000 1.153 90 A CA 1.921 54.023 52.037 0.109 0.000 0.692 90 A CB -0.512 18.739 19.000 0.418 0.000 0.799 90 A HN -0.098 8.050 8.150 0.089 0.055 0.458 91 L N -4.355 116.944 121.223 0.127 0.000 2.549 91 L HA -0.299 4.185 4.340 0.239 0.000 0.229 91 L C 0.241 177.133 176.870 0.036 0.000 1.158 91 L CA 0.082 55.001 54.840 0.132 0.000 0.842 91 L CB -0.686 41.434 42.059 0.101 0.000 0.952 91 L HN 0.237 8.355 8.230 0.106 0.175 0.452 92 G N -0.611 108.169 108.800 -0.033 0.000 2.707 92 G HA2 -0.450 3.458 3.960 -0.088 0.000 0.279 92 G HA3 -0.450 3.472 3.960 -0.064 0.000 0.279 92 G C -1.773 173.118 174.900 -0.015 0.000 1.345 92 G CA 0.266 45.332 45.100 -0.056 0.000 0.912 92 G HN -0.569 7.620 8.290 -0.043 0.076 0.563 93 D N -0.757 119.634 120.400 -0.015 0.000 2.538 93 D HA -0.040 4.605 4.640 0.009 0.000 0.234 93 D C -0.001 176.306 176.300 0.012 0.000 1.191 93 D CA 0.144 54.145 54.000 0.002 0.000 0.828 93 D CB -0.554 40.245 40.800 -0.001 0.000 0.981 93 D HN 0.085 8.438 8.370 -0.028 0.000 0.490 94 T N -3.150 111.414 114.554 0.017 0.000 3.177 94 T HA 0.174 4.544 4.350 0.033 0.000 0.262 94 T C -0.724 174.009 174.700 0.056 0.000 0.959 94 T CA 0.511 62.630 62.100 0.031 0.000 0.996 94 T CB 1.586 70.462 68.868 0.014 0.000 1.185 94 T HN -0.631 7.507 8.240 0.014 0.110 0.486 95 L N 0.958 122.222 121.223 0.068 0.000 2.453 95 L HA -0.122 4.293 4.340 0.124 0.000 0.261 95 L C -0.580 176.347 176.870 0.095 0.000 1.179 95 L CA 1.087 55.993 54.840 0.109 0.000 0.813 95 L CB -0.248 41.906 42.059 0.157 0.000 1.110 95 L HN -0.333 7.930 8.230 0.055 0.000 0.466 96 E N -0.829 119.436 120.200 0.109 0.000 3.688 96 E HA 0.218 4.604 4.350 0.060 0.000 0.217 96 E C -0.380 176.258 176.600 0.062 0.000 1.289 96 E CA -0.020 56.426 56.400 0.076 0.000 1.408 96 E CB 2.415 32.158 29.700 0.071 0.000 2.370 96 E HN -0.107 8.340 8.360 0.145 0.000 0.584 97 K N 1.298 121.737 120.400 0.065 0.000 2.297 97 K HA -0.030 4.261 4.320 -0.048 0.000 0.286 97 K C -1.236 175.390 176.600 0.043 0.000 1.053 97 K CA 0.483 56.752 56.287 -0.031 0.000 0.940 97 K CB 0.427 32.807 32.500 -0.199 0.000 1.019 97 K HN -0.542 7.771 8.250 0.105 0.000 0.475 98 I N 3.462 124.022 120.570 -0.017 0.000 2.474 98 I HA 0.259 4.418 4.170 -0.019 0.000 0.294 98 I C -0.758 175.288 176.117 -0.118 0.000 1.005 98 I CA -3.292 57.963 61.300 -0.074 0.000 1.113 98 I CB 2.681 40.612 38.000 -0.114 0.000 1.289 98 I HN 0.192 8.383 8.210 -0.033 0.000 0.436 99 S N 6.018 121.619 115.700 -0.165 0.000 2.454 99 S HA 0.277 4.670 4.470 -0.129 0.000 0.306 99 S C -1.971 172.401 174.600 -0.379 0.000 1.100 99 S CA -0.454 57.664 58.200 -0.136 0.000 1.087 99 S CB 2.280 65.538 63.200 0.097 0.000 1.019 99 S HN 0.174 8.383 8.310 -0.169 0.000 0.480 100 Y N 5.006 125.083 120.300 -0.371 0.000 2.391 100 Y HA 0.321 4.681 4.550 -0.318 0.000 0.341 100 Y C -1.906 173.619 175.900 -0.626 0.000 0.965 100 Y CA -0.902 56.835 58.100 -0.606 0.000 1.067 100 Y CB 4.360 42.067 38.460 -1.255 0.000 1.199 100 Y HN 1.030 9.141 8.280 -0.281 0.000 0.450 101 E N 3.998 124.132 120.200 -0.110 0.000 2.292 101 E HA 0.611 5.009 4.350 -0.111 -0.115 0.272 101 E C -1.893 174.803 176.600 0.160 0.000 0.881 101 E CA -1.561 54.830 56.400 -0.015 0.000 0.754 101 E CB 4.380 34.121 29.700 0.069 0.000 1.201 101 E HN 1.120 9.387 8.360 0.008 0.098 0.425 102 T N 6.880 121.588 114.554 0.257 0.000 2.916 102 T HA 0.555 5.185 4.350 0.304 -0.098 0.298 102 T C -1.822 173.069 174.700 0.318 0.000 1.031 102 T CA -0.789 61.537 62.100 0.378 0.000 0.993 102 T CB 2.687 71.971 68.868 0.694 0.000 1.045 102 T HN 1.133 9.396 8.240 0.225 0.111 0.454 103 K N 5.020 125.530 120.400 0.184 0.000 2.469 103 K HA 0.485 4.930 4.320 0.207 0.000 0.254 103 K C -2.431 174.198 176.600 0.048 0.000 0.939 103 K CA -1.411 54.955 56.287 0.131 0.000 0.812 103 K CB 4.439 36.972 32.500 0.054 0.000 1.301 103 K HN 1.150 9.347 8.250 0.105 0.115 0.433 104 L N 2.780 124.054 121.223 0.085 0.000 2.354 104 L HA 0.774 5.197 4.340 -0.064 -0.122 0.264 104 L C -1.187 175.712 176.870 0.048 0.000 1.008 104 L CA -1.156 53.714 54.840 0.050 0.000 0.819 104 L CB 3.240 45.408 42.059 0.182 0.000 1.339 104 L HN -0.089 8.209 8.230 0.113 0.000 0.420 105 V N -0.783 119.142 119.914 0.018 0.000 3.076 105 V HA 0.266 4.413 4.120 0.044 0.000 0.311 105 V C -1.599 174.516 176.094 0.036 0.000 1.461 105 V CA -2.424 59.889 62.300 0.022 0.000 1.029 105 V CB 3.499 35.301 31.823 -0.036 0.000 1.061 105 V HN 0.841 8.919 8.190 -0.027 0.096 0.474 106 A N -0.284 122.550 122.820 0.023 0.000 2.380 106 A HA 0.410 4.747 4.320 0.028 0.000 0.315 106 A C -1.711 175.875 177.584 0.002 0.000 1.101 106 A CA -1.410 50.642 52.037 0.024 0.000 0.771 106 A CB 2.428 21.453 19.000 0.042 0.000 1.287 106 A HN 0.112 8.266 8.150 0.007 0.000 0.436 107 S N 0.906 116.607 115.700 0.003 0.000 2.718 107 S HA 0.538 5.002 4.470 -0.009 0.000 0.300 107 S C -0.561 174.041 174.600 0.003 0.000 1.117 107 S CA -3.006 55.193 58.200 -0.002 0.000 1.002 107 S CB 0.720 63.919 63.200 -0.002 0.000 1.092 107 S HN 0.613 8.824 8.310 0.009 0.104 0.542 108 P HA 0.140 4.562 4.420 0.004 0.000 0.233 108 P C -0.401 176.903 177.300 0.006 0.000 1.167 108 P CA 1.586 64.688 63.100 0.003 0.000 0.770 108 P CB 0.010 31.711 31.700 0.001 0.000 0.837 109 S N -2.196 113.508 115.700 0.008 0.000 2.597 109 S HA 0.075 4.551 4.470 0.010 0.000 0.224 109 S C 0.387 174.995 174.600 0.013 0.000 0.955 109 S CA -0.235 57.971 58.200 0.010 0.000 0.933 109 S CB 0.184 63.390 63.200 0.011 0.000 0.788 109 S HN -0.488 7.771 8.310 0.007 0.056 0.488 110 G N 0.601 109.409 108.800 0.014 0.000 2.336 110 G HA2 -0.320 3.651 3.960 0.017 0.000 0.233 110 G HA3 -0.320 3.651 3.960 0.018 0.000 0.233 110 G C 0.356 175.268 174.900 0.020 0.000 1.053 110 G CA 0.343 45.454 45.100 0.017 0.000 0.625 110 G HN -0.425 7.789 8.290 0.012 0.083 0.511 111 G N 1.121 109.932 108.800 0.019 0.000 2.647 111 G HA2 -0.060 3.931 3.960 0.021 0.000 0.271 111 G HA3 -0.060 3.921 3.960 0.025 -0.006 0.271 111 G C -1.649 173.261 174.900 0.017 0.000 1.300 111 G CA -0.268 44.845 45.100 0.021 0.000 0.997 111 G HN -0.345 7.845 8.290 0.017 0.109 0.533 112 S N -2.525 113.183 115.700 0.013 0.000 2.538 112 S HA 0.417 4.946 4.470 0.007 -0.054 0.288 112 S C -0.459 174.119 174.600 -0.036 0.000 1.108 112 S CA -1.327 56.873 58.200 0.002 0.000 0.971 112 S CB 2.949 66.156 63.200 0.013 0.000 1.041 112 S HN 0.743 8.940 8.310 0.019 0.124 0.483 113 I N 3.547 124.077 120.570 -0.066 0.000 2.612 113 I HA 0.143 4.321 4.170 -0.154 -0.100 0.295 113 I C -0.817 175.138 176.117 -0.271 0.000 1.011 113 I CA 0.103 61.311 61.300 -0.153 0.000 1.326 113 I CB 1.599 39.526 38.000 -0.122 0.000 1.427 113 I HN 0.593 8.679 8.210 -0.042 0.098 0.537 114 I N 3.713 123.943 120.570 -0.568 0.000 2.468 114 I HA 0.409 4.413 4.170 -0.473 -0.119 0.285 114 I C -1.855 173.610 176.117 -1.086 0.000 1.039 114 I CA -0.898 59.889 61.300 -0.854 0.000 1.074 114 I CB 2.538 39.818 38.000 -1.200 0.000 1.228 114 I HN 1.224 8.936 8.210 -0.635 0.117 0.436 115 K N 8.424 128.508 120.400 -0.528 0.000 2.265 115 K HA 0.506 4.745 4.320 -0.355 -0.133 0.267 115 K C -1.799 174.726 176.600 -0.124 0.000 0.994 115 K CA -1.520 54.583 56.287 -0.307 0.000 0.860 115 K CB 2.670 35.082 32.500 -0.146 0.000 1.099 115 K HN 0.914 8.851 8.250 -0.340 0.110 0.448 116 S N 5.687 121.398 115.700 0.019 0.000 2.638 116 S HA 0.749 5.429 4.470 0.183 -0.100 0.302 116 S C -1.614 173.087 174.600 0.168 0.000 1.096 116 S CA -1.643 56.664 58.200 0.178 0.000 0.953 116 S CB 1.892 65.292 63.200 0.334 0.000 1.107 116 S HN 0.240 8.582 8.310 0.052 0.000 0.503 117 T N 3.399 118.052 114.554 0.165 0.000 2.886 117 T HA 0.680 5.223 4.350 0.048 -0.164 0.330 117 T C -1.882 172.774 174.700 -0.072 0.000 1.488 117 T CA -0.260 61.868 62.100 0.047 0.000 1.054 117 T CB 3.796 72.705 68.868 0.068 0.000 1.348 117 T HN 0.850 9.219 8.240 0.216 0.000 0.489 118 S N 1.831 117.323 115.700 -0.347 0.000 2.579 118 S HA 0.774 5.083 4.470 -0.503 -0.141 0.272 118 S C -1.971 172.124 174.600 -0.841 0.000 1.141 118 S CA -0.200 57.686 58.200 -0.523 0.000 0.843 118 S CB 3.840 66.888 63.200 -0.254 0.000 1.122 118 S HN 0.993 8.988 8.310 -0.354 0.103 0.468 119 H N -1.062 117.871 119.070 -0.227 0.000 2.985 119 H HA 0.986 5.894 4.556 0.227 -0.215 0.360 119 H C -0.721 174.528 175.328 -0.132 0.000 1.221 119 H CA -1.417 54.634 56.048 0.005 0.000 1.121 119 H CB 4.732 34.472 29.762 -0.036 0.000 1.854 119 H HN 0.869 8.724 8.280 -0.552 0.094 0.551 120 Y N -2.793 117.494 120.300 -0.023 0.000 2.536 120 Y HA 0.185 4.763 4.550 0.047 0.000 0.347 120 Y C -1.204 174.552 175.900 -0.241 0.000 1.000 120 Y CA -1.018 57.060 58.100 -0.036 0.000 1.051 120 Y CB 3.648 42.048 38.460 -0.099 0.000 1.259 120 Y HN -0.054 8.561 8.280 0.429 -0.077 0.468 121 H N 1.353 120.541 119.070 0.198 0.000 2.716 121 H HA 0.545 5.362 4.556 0.205 -0.139 0.260 121 H C -0.371 175.039 175.328 0.137 0.000 1.280 121 H CA -1.553 54.590 56.048 0.159 0.000 1.506 121 H CB 1.306 31.111 29.762 0.071 0.000 1.514 121 H HN 0.117 8.575 8.280 0.297 0.000 0.502 122 T N 1.640 116.329 114.554 0.224 0.000 2.918 122 T HA 0.107 4.704 4.350 0.136 -0.165 0.302 122 T C -0.298 174.483 174.700 0.135 0.000 1.045 122 T CA -0.582 61.614 62.100 0.160 0.000 1.114 122 T CB 0.608 69.574 68.868 0.163 0.000 0.965 122 T HN -0.269 8.125 8.240 0.256 0.000 0.540 123 K N 4.707 125.167 120.400 0.099 0.000 2.262 123 K HA -0.044 4.325 4.320 0.081 0.000 0.282 123 K C 0.186 176.825 176.600 0.064 0.000 1.066 123 K CA -0.078 56.255 56.287 0.077 0.000 0.901 123 K CB 0.414 32.949 32.500 0.059 0.000 1.089 123 K HN 0.115 8.418 8.250 0.089 0.000 0.476 124 G N 7.301 116.137 108.800 0.060 0.000 2.715 124 G HA2 -0.270 3.716 3.960 0.044 0.000 0.221 124 G HA3 -0.270 3.714 3.960 0.040 0.000 0.221 124 G C -1.139 173.793 174.900 0.054 0.000 1.204 124 G CA -0.193 44.937 45.100 0.049 0.000 1.063 124 G HN 0.381 8.709 8.290 0.063 0.000 0.586 125 N N 1.041 119.772 118.700 0.053 0.000 2.703 125 N HA 0.209 4.985 4.740 0.061 0.000 0.283 125 N C -1.352 174.198 175.510 0.067 0.000 1.851 125 N CA 0.154 53.237 53.050 0.055 0.000 0.826 125 N CB 0.489 38.998 38.487 0.037 0.000 1.239 125 N HN 0.131 8.539 8.380 0.047 0.000 0.495 126 V N -2.438 117.531 119.914 0.092 0.000 3.181 126 V HA 0.432 4.600 4.120 0.081 0.000 0.314 126 V C -1.451 174.746 176.094 0.172 0.000 1.173 126 V CA -2.874 59.484 62.300 0.097 0.000 1.052 126 V CB 2.770 34.633 31.823 0.066 0.000 1.123 126 V HN -0.521 7.731 8.190 0.103 0.000 0.454 127 E N -2.699 117.596 120.200 0.158 0.000 2.408 127 E HA 0.295 4.958 4.350 0.521 0.000 0.275 127 E C -0.977 175.582 176.600 -0.068 0.000 0.935 127 E CA -1.442 55.127 56.400 0.282 0.000 0.775 127 E CB 2.402 32.348 29.700 0.410 0.000 1.277 127 E HN -0.214 8.203 8.360 0.095 0.000 0.455 128 I N 0.132 120.383 120.570 -0.532 0.000 3.211 128 I HA -0.137 3.888 4.170 -0.242 0.000 0.297 128 I C -0.045 175.960 176.117 -0.186 0.000 1.095 128 I CA 0.193 61.231 61.300 -0.436 0.000 1.239 128 I CB 0.879 38.341 38.000 -0.896 0.000 1.455 128 I HN 0.101 7.518 8.210 -1.322 0.000 0.630 129 K N 1.465 121.802 120.400 -0.105 0.000 2.235 129 K HA 0.236 4.539 4.320 -0.029 0.000 0.266 129 K C 0.831 177.395 176.600 -0.060 0.000 0.980 129 K CA -0.939 55.320 56.287 -0.047 0.000 0.849 129 K CB 1.179 33.659 32.500 -0.033 0.000 1.098 129 K HN 0.433 8.649 8.250 -0.057 0.000 0.445 130 E N 6.501 126.668 120.200 -0.055 0.000 2.086 130 E HA -0.537 3.718 4.350 -0.159 0.000 0.205 130 E C 1.565 178.111 176.600 -0.089 0.000 1.027 130 E CA 3.854 60.199 56.400 -0.093 0.000 0.830 130 E CB -0.240 29.434 29.700 -0.043 0.000 0.751 130 E HN 0.786 9.133 8.360 -0.022 0.000 0.456 131 E N -2.028 118.148 120.200 -0.039 0.000 2.233 131 E HA -0.332 4.000 4.350 -0.031 0.000 0.199 131 E C 2.266 178.877 176.600 0.018 0.000 1.004 131 E CA 2.574 58.963 56.400 -0.019 0.000 0.819 131 E CB -0.400 29.295 29.700 -0.008 0.000 0.738 131 E HN 0.446 8.789 8.360 -0.029 0.000 0.478 132 H N -0.282 118.715 119.070 -0.121 0.000 2.300 132 H HA -0.092 4.421 4.556 -0.073 0.000 0.312 132 H C 2.076 177.318 175.328 -0.143 0.000 1.057 132 H CA 2.649 58.631 56.048 -0.111 0.000 1.380 132 H CB 1.470 31.161 29.762 -0.119 0.000 1.424 132 H HN 0.153 8.278 8.280 0.056 0.189 0.534 133 V N 0.962 120.641 119.914 -0.391 0.000 2.343 133 V HA -0.284 3.522 4.120 -0.523 0.000 0.247 133 V C 1.787 177.625 176.094 -0.427 0.000 1.051 133 V CA 2.928 64.876 62.300 -0.587 0.000 1.036 133 V CB -0.409 30.839 31.823 -0.958 0.000 0.654 133 V HN -0.346 7.668 8.190 -0.292 0.000 0.451 134 K N -1.157 119.047 120.400 -0.328 0.000 2.057 134 K HA -0.308 3.867 4.320 -0.242 0.000 0.207 134 K C 1.841 178.365 176.600 -0.128 0.000 1.049 134 K CA 3.400 59.560 56.287 -0.213 0.000 0.931 134 K CB -0.159 32.254 32.500 -0.146 0.000 0.714 134 K HN 0.597 8.548 8.250 -0.297 0.121 0.440 135 A N -2.259 120.502 122.820 -0.098 0.000 1.972 135 A HA -0.160 4.133 4.320 -0.045 0.000 0.219 135 A C 1.899 179.452 177.584 -0.052 0.000 1.169 135 A CA 2.517 54.522 52.037 -0.054 0.000 0.635 135 A CB -0.644 18.345 19.000 -0.019 0.000 0.810 135 A HN -0.693 7.295 8.150 -0.101 0.102 0.446 136 G N -3.168 105.585 108.800 -0.077 0.000 2.432 136 G HA2 -0.339 3.607 3.960 -0.023 0.000 0.219 136 G HA3 -0.339 3.613 3.960 -0.013 0.000 0.219 136 G C 0.997 175.906 174.900 0.013 0.000 1.135 136 G CA 1.787 46.872 45.100 -0.026 0.000 0.767 136 G HN 0.107 8.209 8.290 -0.131 0.109 0.550 137 K N 0.407 120.795 120.400 -0.020 0.000 2.147 137 K HA -0.311 4.049 4.320 0.067 0.000 0.205 137 K C 2.387 178.992 176.600 0.008 0.000 1.049 137 K CA 3.327 59.622 56.287 0.013 0.000 0.936 137 K CB -0.173 32.310 32.500 -0.028 0.000 0.722 137 K HN -0.607 7.473 8.250 -0.074 0.125 0.446 138 E N -1.534 118.657 120.200 -0.015 0.000 2.170 138 E HA -0.178 4.154 4.350 -0.030 0.000 0.191 138 E C 2.231 178.819 176.600 -0.019 0.000 0.981 138 E CA 2.477 58.863 56.400 -0.023 0.000 0.830 138 E CB -0.032 29.651 29.700 -0.028 0.000 0.775 138 E HN -0.543 7.677 8.360 -0.026 0.124 0.470 139 K N -0.154 120.237 120.400 -0.015 0.000 2.097 139 K HA -0.223 4.073 4.320 -0.040 0.000 0.205 139 K C 2.413 179.005 176.600 -0.012 0.000 1.050 139 K CA 3.068 59.340 56.287 -0.026 0.000 0.938 139 K CB -0.042 32.436 32.500 -0.036 0.000 0.718 139 K HN -0.367 7.788 8.250 -0.013 0.087 0.442 140 A N -1.354 121.493 122.820 0.045 0.000 1.911 140 A HA 0.007 4.336 4.320 0.015 0.000 0.212 140 A C 1.788 179.466 177.584 0.158 0.000 1.189 140 A CA 2.603 54.702 52.037 0.102 0.000 0.639 140 A CB -0.507 18.648 19.000 0.258 0.000 0.839 140 A HN 0.128 8.300 8.150 0.058 0.013 0.449 141 S N -0.138 115.628 115.700 0.112 0.000 2.345 141 S HA -0.414 4.027 4.470 -0.048 0.000 0.220 141 S C 2.137 176.704 174.600 -0.055 0.000 1.031 141 S CA 3.640 61.818 58.200 -0.036 0.000 0.996 141 S CB -0.149 62.958 63.200 -0.156 0.000 0.882 141 S HN -0.289 8.065 8.310 0.073 0.000 0.445 142 N N 1.262 119.933 118.700 -0.049 0.000 2.060 142 N HA -0.337 4.376 4.740 -0.045 0.000 0.195 142 N C 1.947 177.432 175.510 -0.041 0.000 1.028 142 N CA 2.859 55.883 53.050 -0.043 0.000 0.861 142 N CB -0.343 38.122 38.487 -0.036 0.000 1.029 142 N HN -0.233 8.011 8.380 -0.039 0.113 0.428 143 L N -0.468 120.712 121.223 -0.072 0.000 2.012 143 L HA -0.374 3.921 4.340 -0.075 0.000 0.210 143 L C 1.506 178.284 176.870 -0.152 0.000 1.073 143 L CA 3.322 58.090 54.840 -0.120 0.000 0.748 143 L CB -0.167 41.787 42.059 -0.175 0.000 0.891 143 L HN -0.848 7.343 8.230 -0.067 -0.001 0.431 144 F N -2.360 117.524 119.950 -0.109 0.000 2.154 144 F HA -0.525 3.832 4.527 -0.283 0.000 0.301 144 F C 2.209 177.949 175.800 -0.099 0.000 1.087 144 F CA 3.971 61.868 58.000 -0.171 0.000 1.274 144 F CB -0.622 38.258 39.000 -0.199 0.000 1.009 144 F HN -0.569 7.569 8.300 -0.155 0.069 0.485 145 K N -2.278 118.172 120.400 0.083 0.000 2.365 145 K HA -0.146 4.477 4.320 0.091 -0.249 0.199 145 K C 2.209 178.841 176.600 0.053 0.000 1.045 145 K CA 2.039 58.362 56.287 0.060 0.000 0.962 145 K CB -0.242 32.267 32.500 0.015 0.000 0.759 145 K HN -0.444 7.713 8.250 0.042 0.118 0.469 146 L N -0.781 120.461 121.223 0.030 0.000 2.162 146 L HA -0.187 4.184 4.340 0.051 0.000 0.205 146 L C 1.731 178.640 176.870 0.065 0.000 1.086 146 L CA 2.322 57.185 54.840 0.039 0.000 0.778 146 L CB 0.262 42.327 42.059 0.010 0.000 0.928 146 L HN -0.011 8.023 8.230 0.007 0.200 0.446 147 I N -0.348 120.240 120.570 0.030 0.000 2.252 147 I HA -0.612 3.596 4.170 0.063 0.000 0.245 147 I C 1.742 177.947 176.117 0.147 0.000 1.102 147 I CA 4.336 65.666 61.300 0.051 0.000 1.385 147 I CB -0.418 37.535 38.000 -0.079 0.000 1.064 147 I HN -0.088 8.116 8.210 -0.009 0.000 0.414 148 E N -0.755 119.517 120.200 0.120 0.000 2.114 148 E HA -0.493 3.937 4.350 0.133 0.000 0.199 148 E C 2.356 179.036 176.600 0.134 0.000 1.008 148 E CA 3.558 60.035 56.400 0.129 0.000 0.810 148 E CB -0.408 29.361 29.700 0.116 0.000 0.739 148 E HN -0.436 7.986 8.360 0.103 0.000 0.456 149 T N 0.423 115.054 114.554 0.128 0.000 2.951 149 T HA -0.240 4.173 4.350 0.105 0.000 0.268 149 T C 1.481 176.275 174.700 0.157 0.000 1.073 149 T CA 3.504 65.679 62.100 0.124 0.000 1.134 149 T CB -0.164 68.767 68.868 0.106 0.000 0.884 149 T HN -0.470 7.746 8.240 0.117 0.094 0.479 150 Y N 3.243 123.546 120.300 0.005 0.000 2.097 150 Y HA -0.368 3.977 4.550 -0.343 0.000 0.282 150 Y C 1.941 177.824 175.900 -0.029 0.000 1.152 150 Y CA 4.073 62.087 58.100 -0.145 0.000 1.136 150 Y CB -0.287 38.104 38.460 -0.115 0.000 0.975 150 Y HN -0.149 8.116 8.280 0.255 0.168 0.498 151 L N -3.600 117.737 121.223 0.190 0.000 2.162 151 L HA -0.222 4.300 4.340 0.014 -0.173 0.205 151 L C 1.889 178.806 176.870 0.079 0.000 1.086 151 L CA 1.539 56.446 54.840 0.111 0.000 0.778 151 L CB 0.106 42.282 42.059 0.196 0.000 0.928 151 L HN -0.494 7.915 8.230 0.298 0.000 0.446 152 K N -0.908 119.550 120.400 0.096 0.000 2.360 152 K HA -0.267 4.083 4.320 0.050 0.000 0.201 152 K C 1.332 177.961 176.600 0.049 0.000 1.046 152 K CA 2.446 58.773 56.287 0.065 0.000 0.945 152 K CB -0.103 32.440 32.500 0.071 0.000 0.750 152 K HN -0.244 8.079 8.250 0.122 0.000 0.464 153 G N -3.149 105.707 108.800 0.093 0.000 2.747 153 G HA2 0.036 4.038 3.960 0.069 0.000 0.202 153 G HA3 0.036 3.972 3.960 -0.040 0.000 0.202 153 G C -0.374 174.444 174.900 -0.136 0.000 1.090 153 G CA 0.146 45.257 45.100 0.019 0.000 0.779 153 G HN -0.419 7.805 8.290 0.152 0.158 0.535 154 H N 1.701 120.626 119.070 -0.243 0.000 2.700 154 H HA 0.470 4.877 4.556 -0.249 0.000 0.269 154 H C -1.715 173.469 175.328 -0.240 0.000 1.222 154 H CA -3.216 52.646 56.048 -0.311 0.000 1.254 154 H CB 1.515 30.915 29.762 -0.602 0.000 1.413 154 H HN 0.027 8.268 8.280 0.250 0.189 0.507 155 P HA 0.094 4.486 4.420 -0.047 0.000 0.242 155 P C -1.157 176.092 177.300 -0.085 0.000 1.197 155 P CA 1.016 64.075 63.100 -0.069 0.000 0.765 155 P CB 0.147 31.811 31.700 -0.060 0.000 0.936 156 D N -2.692 117.635 120.400 -0.121 0.000 2.449 156 D HA 0.155 4.913 4.640 -0.085 -0.169 0.210 156 D C -0.302 175.865 176.300 -0.221 0.000 1.094 156 D CA 0.132 54.059 54.000 -0.122 0.000 0.846 156 D CB 0.718 41.460 40.800 -0.096 0.000 1.003 156 D HN -0.141 8.049 8.370 -0.131 0.102 0.504 157 A N 0.945 123.536 122.820 -0.381 0.000 2.532 157 A HA -0.199 3.704 4.320 -0.696 0.000 0.269 157 A C 0.155 177.003 177.584 -1.227 0.000 1.079 157 A CA 1.150 52.623 52.037 -0.939 0.000 0.800 157 A CB -0.930 17.467 19.000 -1.006 0.000 1.000 157 A HN -0.802 7.060 8.150 -0.292 0.113 0.522 158 Y N -2.502 117.859 120.300 0.102 0.000 3.414 158 Y HA -0.565 4.020 4.550 0.058 0.000 0.214 158 Y C -2.007 173.929 175.900 0.060 0.000 1.153 158 Y CA -0.348 57.795 58.100 0.072 0.000 1.363 158 Y CB -3.271 35.232 38.460 0.071 0.000 1.370 158 Y HN 0.236 8.338 8.280 -0.296 0.000 0.605 159 N N 0.000 118.716 118.700 0.027 0.000 1.763 159 N HA 0.000 4.801 4.740 0.102 0.000 0.220 159 N CA 0.000 53.081 53.050 0.051 0.000 0.885 159 N CB 0.000 38.501 38.487 0.023 0.000 1.341 159 N HN 0.000 8.165 8.380 -0.089 0.162 0.667