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 1e09_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFTYESEFT SEIPPPRLFK AFVLDADNLV PKIAPQAIKH SEILEGDGGP 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 3.977 3.960 0.028 0.000 0.244 1 G C 0.000 174.927 174.900 0.045 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 V N 1.293 121.168 119.914 -0.065 0.000 2.472 2 V HA 0.670 5.099 4.120 0.090 -0.255 0.290 2 V C -1.094 174.950 176.094 -0.083 0.000 1.037 2 V CA -1.261 61.020 62.300 -0.033 0.000 0.908 2 V CB 1.632 33.357 31.823 -0.164 0.000 0.985 2 V HN -0.490 7.632 8.190 -0.113 0.000 0.454 3 F N 6.589 126.488 119.950 -0.085 0.000 2.377 3 F HA 0.100 4.470 4.527 -0.262 0.000 0.328 3 F C -0.722 174.945 175.800 -0.222 0.000 1.094 3 F CA -0.117 57.764 58.000 -0.198 0.000 1.093 3 F CB 2.187 41.101 39.000 -0.143 0.000 1.214 3 F HN -0.131 8.579 8.300 0.683 0.000 0.518 4 T N 2.724 117.020 114.554 -0.430 0.000 2.864 4 T HA 0.322 4.806 4.350 0.017 -0.123 0.299 4 T C -1.361 172.954 174.700 -0.643 0.000 1.011 4 T CA -0.496 61.443 62.100 -0.269 0.000 0.975 4 T CB 1.080 69.915 68.868 -0.055 0.000 0.962 4 T HN 0.068 7.892 8.240 -0.693 0.000 0.448 5 Y N 5.870 126.125 120.300 -0.076 0.000 2.425 5 Y HA 0.252 4.809 4.550 0.011 0.000 0.344 5 Y C -2.108 173.767 175.900 -0.042 0.000 0.969 5 Y CA -1.501 56.587 58.100 -0.021 0.000 1.052 5 Y CB 3.629 42.106 38.460 0.028 0.000 1.215 5 Y HN 0.857 8.965 8.280 -0.287 0.000 0.451 6 E N 1.215 121.521 120.200 0.176 0.000 2.367 6 E HA 0.439 4.972 4.350 0.148 -0.095 0.273 6 E C -1.903 174.807 176.600 0.183 0.000 0.903 6 E CA -1.988 54.502 56.400 0.149 0.000 0.764 6 E CB 3.769 33.531 29.700 0.104 0.000 1.252 6 E HN 0.145 8.627 8.360 0.204 0.000 0.446 7 S N 1.314 117.150 115.700 0.225 0.000 2.536 7 S HA 0.331 4.923 4.470 0.204 0.000 0.287 7 S C -1.740 173.050 174.600 0.315 0.000 1.101 7 S CA -0.301 58.058 58.200 0.264 0.000 0.950 7 S CB 3.309 66.690 63.200 0.301 0.000 1.056 7 S HN 0.488 8.829 8.310 0.242 0.115 0.481 8 E N 3.233 123.615 120.200 0.304 0.000 2.246 8 E HA 0.574 5.047 4.350 -0.005 -0.126 0.266 8 E C -1.049 175.728 176.600 0.296 0.000 0.880 8 E CA -0.759 55.744 56.400 0.172 0.000 0.762 8 E CB 2.608 32.345 29.700 0.061 0.000 1.180 8 E HN 0.302 8.817 8.360 0.259 0.000 0.416 9 F N 1.491 121.382 119.950 -0.099 0.000 3.090 9 F HA 0.572 5.071 4.527 -0.046 0.000 0.324 9 F C -2.261 173.481 175.800 -0.097 0.000 1.189 9 F CA -1.631 56.320 58.000 -0.083 0.000 0.907 9 F CB 1.558 40.507 39.000 -0.085 0.000 1.445 9 F HN 0.277 8.076 8.300 -0.834 0.000 0.500 10 T N -4.461 110.118 114.554 0.042 0.000 2.812 10 T HA 0.744 5.062 4.350 -0.228 -0.105 0.294 10 T C -1.203 173.529 174.700 0.053 0.000 1.159 10 T CA -1.933 60.126 62.100 -0.069 0.000 1.008 10 T CB 3.008 71.850 68.868 -0.043 0.000 1.289 10 T HN -0.099 8.283 8.240 0.237 0.000 0.514 11 S N -2.162 113.542 115.700 0.007 0.000 2.537 11 S HA 0.177 4.692 4.470 0.076 0.000 0.270 11 S C 0.338 174.948 174.600 0.016 0.000 1.142 11 S CA -1.090 57.138 58.200 0.047 0.000 0.870 11 S CB 2.989 66.229 63.200 0.067 0.000 1.112 11 S HN 0.743 8.914 8.310 -0.044 0.113 0.466 12 E N 0.972 121.188 120.200 0.027 0.000 2.478 12 E HA -0.095 4.257 4.350 0.003 0.000 0.198 12 E C 0.171 176.777 176.600 0.010 0.000 1.046 12 E CA 1.174 57.582 56.400 0.013 0.000 0.870 12 E CB -0.178 29.534 29.700 0.019 0.000 0.818 12 E HN 0.380 8.765 8.360 0.042 0.000 0.527 13 I N -0.313 120.269 120.570 0.020 0.000 2.566 13 I HA 0.181 4.362 4.170 0.018 0.000 0.303 13 I C -2.610 173.504 176.117 -0.004 0.000 0.983 13 I CA -3.324 57.989 61.300 0.022 0.000 1.235 13 I CB 1.525 39.558 38.000 0.055 0.000 1.386 13 I HN -0.657 7.496 8.210 0.031 0.075 0.494 14 P HA 0.333 4.698 4.420 -0.090 0.000 0.271 14 P C -1.126 176.133 177.300 -0.067 0.000 1.216 14 P CA -1.457 61.608 63.100 -0.059 0.000 0.776 14 P CB -0.060 31.613 31.700 -0.044 0.000 0.881 15 P HA 0.104 4.497 4.420 -0.045 0.000 0.220 15 P C -1.038 176.175 177.300 -0.145 0.000 1.152 15 P CA 2.795 65.780 63.100 -0.190 0.000 0.812 15 P CB -1.700 29.778 31.700 -0.370 0.000 0.792 16 P HA -0.032 4.659 4.420 0.453 0.000 0.223 16 P C 1.301 178.770 177.300 0.282 0.000 1.151 16 P CA 2.250 65.411 63.100 0.102 0.000 0.787 16 P CB -0.681 31.061 31.700 0.069 0.000 0.788 17 R N -2.805 117.806 120.500 0.186 0.000 2.075 17 R HA -0.062 4.458 4.340 0.299 0.000 0.220 17 R C 2.077 178.569 176.300 0.321 0.000 1.118 17 R CA 2.261 58.515 56.100 0.258 0.000 0.986 17 R CB -0.143 30.261 30.300 0.175 0.000 0.884 17 R HN -0.817 7.359 8.270 0.085 0.144 0.439 18 L N 0.040 121.414 121.223 0.251 0.000 2.201 18 L HA -0.226 4.272 4.340 0.263 0.000 0.212 18 L C 1.108 178.134 176.870 0.260 0.000 1.105 18 L CA 2.860 57.839 54.840 0.231 0.000 0.775 18 L CB -0.183 41.961 42.059 0.143 0.000 0.913 18 L HN -0.594 7.746 8.230 0.182 0.000 0.440 19 F N 0.466 120.515 119.950 0.165 0.000 2.084 19 F HA -0.411 4.240 4.527 0.207 0.000 0.296 19 F C 1.099 176.962 175.800 0.104 0.000 1.111 19 F CA 4.177 62.297 58.000 0.198 0.000 1.224 19 F CB 0.091 39.309 39.000 0.362 0.000 0.991 19 F HN 0.490 8.931 8.300 0.448 0.128 0.471 20 K N -2.435 118.103 120.400 0.229 0.000 2.211 20 K HA -0.436 3.854 4.320 -0.049 0.000 0.204 20 K C 0.803 177.235 176.600 -0.280 0.000 1.047 20 K CA 2.837 59.130 56.287 0.010 0.000 0.935 20 K CB -0.240 32.371 32.500 0.184 0.000 0.728 20 K HN -0.552 7.967 8.250 0.449 0.000 0.452 21 A N -2.209 120.439 122.820 -0.288 0.000 1.835 21 A HA -0.016 3.428 4.320 -1.460 0.000 0.213 21 A C 2.106 179.496 177.584 -0.324 0.000 1.210 21 A CA 2.197 53.834 52.037 -0.667 0.000 0.605 21 A CB -0.071 18.841 19.000 -0.147 0.000 0.860 21 A HN -0.689 7.339 8.150 -0.006 0.118 0.447 22 F N -1.667 118.079 119.950 -0.340 0.000 2.161 22 F HA -0.326 4.006 4.527 -0.324 0.000 0.300 22 F C 0.736 176.177 175.800 -0.598 0.000 1.089 22 F CA 2.944 60.721 58.000 -0.370 0.000 1.282 22 F CB 0.364 39.237 39.000 -0.212 0.000 1.010 22 F HN -0.014 8.255 8.300 0.133 0.111 0.485 23 V N -4.177 115.368 119.914 -0.616 0.000 2.635 23 V HA -0.096 3.401 4.120 -1.037 0.000 0.233 23 V C 2.178 177.960 176.094 -0.519 0.000 1.097 23 V CA 1.582 63.382 62.300 -0.833 0.000 1.134 23 V CB 0.129 31.326 31.823 -1.043 0.000 0.841 23 V HN -0.113 7.769 8.190 -0.499 0.009 0.496 24 L N -1.721 119.238 121.223 -0.439 0.000 2.549 24 L HA -0.164 4.044 4.340 -0.219 0.000 0.230 24 L C 0.364 177.062 176.870 -0.287 0.000 1.162 24 L CA 2.282 56.957 54.840 -0.274 0.000 0.834 24 L CB -0.000 41.951 42.059 -0.180 0.000 0.947 24 L HN -0.418 7.500 8.230 -0.520 0.000 0.452 25 D N -3.683 116.482 120.400 -0.391 0.000 2.672 25 D HA 0.153 4.621 4.640 -0.287 0.000 0.287 25 D C -0.502 175.565 176.300 -0.389 0.000 1.559 25 D CA 0.015 53.774 54.000 -0.402 0.000 0.796 25 D CB 0.276 40.658 40.800 -0.697 0.000 1.181 25 D HN -0.560 7.466 8.370 -0.437 0.082 0.458 26 A N -0.071 122.503 122.820 -0.409 0.000 1.940 26 A HA -0.347 3.735 4.320 -0.450 -0.031 0.219 26 A C 1.064 178.435 177.584 -0.356 0.000 1.176 26 A CA 3.565 55.334 52.037 -0.446 0.000 0.631 26 A CB -0.138 18.524 19.000 -0.563 0.000 0.814 26 A HN -0.736 7.059 8.150 -0.423 0.101 0.446 27 D N -4.945 115.273 120.400 -0.305 0.000 2.350 27 D HA -0.188 4.272 4.640 -0.301 0.000 0.216 27 D C 0.359 176.532 176.300 -0.211 0.000 0.968 27 D CA 2.457 56.297 54.000 -0.266 0.000 0.894 27 D CB -0.308 40.354 40.800 -0.230 0.000 0.909 27 D HN 0.418 8.600 8.370 -0.297 0.010 0.520 28 N N -2.565 116.020 118.700 -0.192 0.000 2.143 28 N HA 0.103 4.788 4.740 -0.092 0.000 0.222 28 N C 0.643 176.079 175.510 -0.125 0.000 1.264 28 N CA 0.040 53.023 53.050 -0.111 0.000 0.897 28 N CB 2.160 40.620 38.487 -0.046 0.000 1.092 28 N HN -0.146 7.888 8.380 -0.234 0.205 0.516 29 L N 0.504 121.596 121.223 -0.219 0.000 2.130 29 L HA 0.055 4.210 4.340 -0.309 0.000 0.200 29 L C 0.760 177.445 176.870 -0.308 0.000 1.075 29 L CA 2.428 57.099 54.840 -0.282 0.000 0.768 29 L CB 0.863 42.782 42.059 -0.234 0.000 0.933 29 L HN 0.226 8.174 8.230 -0.255 0.129 0.451 30 V N -1.028 118.753 119.914 -0.222 0.000 2.343 30 V HA -0.214 3.824 4.120 -0.137 0.000 0.247 30 V C -0.953 175.058 176.094 -0.138 0.000 1.051 30 V CA 4.643 66.844 62.300 -0.165 0.000 1.036 30 V CB -3.246 28.475 31.823 -0.170 0.000 0.654 30 V HN -0.716 7.331 8.190 -0.238 0.000 0.451 31 P HA 0.051 4.448 4.420 -0.038 0.000 0.249 31 P C -0.695 176.574 177.300 -0.050 0.000 1.241 31 P CA 0.929 63.989 63.100 -0.067 0.000 0.781 31 P CB -0.730 30.935 31.700 -0.059 0.000 1.088 32 K N -4.358 115.970 120.400 -0.119 0.000 2.474 32 K HA 0.120 4.470 4.320 0.050 0.000 0.204 32 K C 1.150 177.702 176.600 -0.080 0.000 1.220 32 K CA -0.320 55.935 56.287 -0.054 0.000 0.966 32 K CB 1.817 34.285 32.500 -0.054 0.000 1.049 32 K HN -0.423 7.486 8.250 -0.205 0.218 0.554 33 I N -1.025 119.376 120.570 -0.281 0.000 2.270 33 I HA -0.283 3.895 4.170 0.013 0.000 0.239 33 I C 0.173 176.291 176.117 0.002 0.000 1.080 33 I CA 2.165 63.377 61.300 -0.145 0.000 1.383 33 I CB 1.042 38.903 38.000 -0.233 0.000 1.097 33 I HN -0.344 7.669 8.210 -0.328 0.000 0.420 34 A N -1.908 120.901 122.820 -0.018 0.000 2.547 34 A HA 0.461 4.804 4.320 0.038 0.000 0.279 34 A C -2.851 174.742 177.584 0.015 0.000 1.088 34 A CA -1.211 50.837 52.037 0.017 0.000 0.796 34 A CB 1.210 20.220 19.000 0.017 0.000 1.308 34 A HN -0.681 7.435 8.150 -0.056 0.000 0.415 35 P HA 0.129 4.678 4.420 0.029 -0.111 0.242 35 P C -0.666 176.660 177.300 0.043 0.000 1.197 35 P CA 0.600 63.721 63.100 0.034 0.000 0.765 35 P CB 0.631 32.354 31.700 0.039 0.000 0.936 36 Q N -3.539 116.283 119.800 0.037 0.000 2.432 36 Q HA -0.134 4.230 4.340 0.041 0.000 0.205 36 Q C 1.046 177.069 176.000 0.039 0.000 0.945 36 Q CA 1.496 57.321 55.803 0.036 0.000 0.924 36 Q CB -0.403 28.351 28.738 0.026 0.000 1.016 36 Q HN 0.150 8.344 8.270 0.032 0.096 0.503 37 A N -1.266 121.581 122.820 0.044 0.000 1.909 37 A HA 0.094 4.424 4.320 0.017 0.000 0.209 37 A C -1.045 176.640 177.584 0.168 0.000 1.247 37 A CA 0.995 53.064 52.037 0.053 0.000 0.660 37 A CB 2.033 21.047 19.000 0.024 0.000 0.910 37 A HN -0.500 7.622 8.150 0.038 0.051 0.465 38 I N -4.364 116.294 120.570 0.147 0.000 2.646 38 I HA 0.242 4.742 4.170 0.339 -0.126 0.299 38 I C -1.053 175.115 176.117 0.085 0.000 1.036 38 I CA -1.117 60.284 61.300 0.168 0.000 1.074 38 I CB 3.813 41.851 38.000 0.063 0.000 1.258 38 I HN -0.860 7.399 8.210 0.080 0.000 0.430 39 K N 5.191 125.635 120.400 0.073 0.000 2.098 39 K HA -0.123 4.245 4.320 0.080 0.000 0.203 39 K C -0.145 176.539 176.600 0.140 0.000 1.051 39 K CA 1.306 57.645 56.287 0.087 0.000 0.957 39 K CB 1.336 33.889 32.500 0.088 0.000 0.738 39 K HN 0.393 8.584 8.250 0.039 0.082 0.447 40 H N -7.620 111.403 119.070 -0.079 0.000 2.951 40 H HA 0.138 4.643 4.556 -0.086 0.000 0.292 40 H C -2.880 172.359 175.328 -0.148 0.000 1.412 40 H CA -0.742 55.251 56.048 -0.093 0.000 1.206 40 H CB 2.091 31.818 29.762 -0.058 0.000 1.862 40 H HN 0.077 8.428 8.280 0.118 0.000 0.502 41 S N 1.260 116.575 115.700 -0.642 0.000 2.478 41 S HA 0.334 4.627 4.470 -0.525 -0.138 0.312 41 S C -1.555 172.594 174.600 -0.751 0.000 1.094 41 S CA -0.514 57.312 58.200 -0.622 0.000 1.081 41 S CB 2.002 64.960 63.200 -0.403 0.000 1.007 41 S HN 0.445 8.459 8.310 -0.493 0.000 0.475 42 E N 6.263 126.114 120.200 -0.581 0.000 2.255 42 E HA 0.231 4.388 4.350 -0.323 0.000 0.256 42 E C -1.292 175.192 176.600 -0.192 0.000 0.887 42 E CA -1.811 54.381 56.400 -0.346 0.000 0.782 42 E CB 2.798 32.373 29.700 -0.209 0.000 1.214 42 E HN -0.230 7.853 8.360 -0.462 0.000 0.417 43 I N 6.273 126.747 120.570 -0.159 0.000 2.683 43 I HA -0.311 3.792 4.170 -0.111 0.000 0.286 43 I C -0.187 175.888 176.117 -0.070 0.000 1.175 43 I CA 1.759 62.995 61.300 -0.108 0.000 1.429 43 I CB 0.143 38.086 38.000 -0.095 0.000 1.371 43 I HN 0.631 8.740 8.210 -0.169 0.000 0.569 44 L N 6.722 127.915 121.223 -0.051 0.000 2.286 44 L HA 0.174 4.494 4.340 -0.033 0.000 0.203 44 L C -0.465 176.393 176.870 -0.021 0.000 1.068 44 L CA 0.858 55.680 54.840 -0.031 0.000 0.811 44 L CB 1.930 43.976 42.059 -0.022 0.000 0.989 44 L HN 1.083 9.159 8.230 -0.050 0.124 0.467 45 E N -2.839 117.351 120.200 -0.017 0.000 2.343 45 E HA 0.190 4.533 4.350 -0.011 0.000 0.270 45 E C -0.774 175.820 176.600 -0.010 0.000 0.895 45 E CA -1.043 55.351 56.400 -0.010 0.000 0.767 45 E CB 3.159 32.858 29.700 -0.001 0.000 1.248 45 E HN -0.779 7.571 8.360 -0.018 0.000 0.440 46 G N 2.251 111.046 108.800 -0.008 0.000 2.642 46 G HA2 -0.437 3.522 3.960 -0.002 0.000 0.231 46 G HA3 -0.437 3.521 3.960 -0.004 0.000 0.231 46 G C -1.133 173.759 174.900 -0.015 0.000 1.338 46 G CA 0.938 46.035 45.100 -0.006 0.000 0.883 46 G HN 0.214 8.499 8.290 -0.007 0.000 0.570 47 D N 2.406 122.798 120.400 -0.014 0.000 2.594 47 D HA 0.168 4.788 4.640 -0.033 0.000 0.256 47 D C -0.087 176.193 176.300 -0.032 0.000 1.393 47 D CA -1.362 52.623 54.000 -0.025 0.000 0.797 47 D CB 1.004 41.794 40.800 -0.018 0.000 1.110 47 D HN -0.133 8.233 8.370 -0.007 0.000 0.495 48 G N -1.295 107.491 108.800 -0.025 0.000 2.229 48 G HA2 -0.183 3.746 3.960 -0.051 0.000 0.189 48 G HA3 -0.183 3.755 3.960 -0.036 0.000 0.189 48 G C -0.364 174.547 174.900 0.018 0.000 1.000 48 G CA -0.132 44.952 45.100 -0.027 0.000 0.663 48 G HN -0.521 7.760 8.290 -0.015 0.000 0.493 49 G N 0.652 109.465 108.800 0.023 0.000 2.531 49 G HA2 0.399 4.379 3.960 0.033 0.000 0.281 49 G HA3 0.399 4.396 3.960 0.061 0.000 0.281 49 G C -2.619 172.310 174.900 0.050 0.000 1.382 49 G CA -2.088 43.038 45.100 0.043 0.000 1.045 49 G HN -0.742 7.499 8.290 0.010 0.055 0.533 50 P HA -0.215 4.227 4.420 0.035 0.000 0.271 50 P C 0.192 177.506 177.300 0.023 0.000 1.220 50 P CA 0.139 63.259 63.100 0.033 0.000 0.768 50 P CB -0.076 31.640 31.700 0.027 0.000 0.848 51 G N 4.482 113.295 108.800 0.021 0.000 2.194 51 G HA2 -0.381 3.586 3.960 0.012 0.000 0.236 51 G HA3 -0.381 3.587 3.960 0.014 0.000 0.236 51 G C -0.306 174.605 174.900 0.018 0.000 0.987 51 G CA 0.034 45.143 45.100 0.016 0.000 0.635 51 G HN 0.067 8.372 8.290 0.024 0.000 0.520 52 T N 3.847 118.415 114.554 0.023 0.000 2.884 52 T HA 0.043 4.444 4.350 0.007 -0.046 0.298 52 T C -1.202 173.512 174.700 0.023 0.000 0.998 52 T CA 0.990 63.100 62.100 0.015 0.000 1.124 52 T CB 0.560 69.435 68.868 0.012 0.000 0.931 52 T HN -0.587 7.592 8.240 0.029 0.079 0.531 53 I N 7.434 128.012 120.570 0.013 0.000 2.328 53 I HA 0.376 4.752 4.170 0.048 -0.178 0.287 53 I C -1.045 175.069 176.117 -0.004 0.000 1.012 53 I CA -2.234 59.080 61.300 0.023 0.000 1.195 53 I CB 0.066 38.079 38.000 0.023 0.000 1.350 53 I HN 0.238 8.402 8.210 0.003 0.048 0.464 54 K N 8.245 128.641 120.400 -0.008 0.000 2.110 54 K HA 0.312 4.572 4.320 -0.101 0.000 0.263 54 K C -1.552 174.986 176.600 -0.104 0.000 0.975 54 K CA -1.274 54.961 56.287 -0.087 0.000 0.895 54 K CB 2.055 34.473 32.500 -0.136 0.000 1.060 54 K HN 1.184 9.345 8.250 0.037 0.111 0.448 55 K N 5.254 125.564 120.400 -0.150 0.000 2.478 55 K HA 0.533 4.986 4.320 -0.088 -0.186 0.236 55 K C -0.942 175.516 176.600 -0.237 0.000 1.021 55 K CA -1.211 54.994 56.287 -0.136 0.000 1.010 55 K CB 1.393 33.845 32.500 -0.080 0.000 1.331 55 K HN -0.037 8.110 8.250 -0.171 0.000 0.470 56 I N 7.424 127.770 120.570 -0.373 0.000 2.529 56 I HA 0.158 4.200 4.170 -0.413 -0.120 0.284 56 I C -0.609 175.156 176.117 -0.586 0.000 1.082 56 I CA 0.133 61.138 61.300 -0.492 0.000 1.406 56 I CB 1.278 38.882 38.000 -0.659 0.000 1.405 56 I HN 0.109 8.075 8.210 -0.406 0.000 0.548 57 T N 4.171 118.442 114.554 -0.471 0.000 2.940 57 T HA 0.456 4.540 4.350 -0.584 -0.085 0.288 57 T C -0.363 173.967 174.700 -0.615 0.000 1.033 57 T CA -2.111 59.695 62.100 -0.491 0.000 1.033 57 T CB 1.750 70.601 68.868 -0.028 0.000 1.079 57 T HN 0.284 8.346 8.240 -0.296 0.000 0.496 58 F N -0.006 119.903 119.950 -0.069 0.000 2.495 58 F HA 0.342 4.993 4.527 -0.044 -0.151 0.327 58 F C 0.314 176.111 175.800 -0.006 0.000 1.103 58 F CA -2.045 55.922 58.000 -0.055 0.000 0.949 58 F CB 2.826 41.767 39.000 -0.097 0.000 1.142 58 F HN 1.154 9.128 8.300 -0.335 0.126 0.457 59 G N -0.363 108.565 108.800 0.212 0.000 3.233 59 G HA2 -0.023 4.003 3.960 0.111 0.000 0.234 59 G HA3 -0.023 4.027 3.960 0.150 0.000 0.234 59 G C -1.124 173.841 174.900 0.108 0.000 1.137 59 G CA -0.536 44.648 45.100 0.139 0.000 0.763 59 G HN 0.036 8.462 8.290 0.227 0.000 0.549 60 E N 0.262 120.524 120.200 0.103 0.000 2.183 60 E HA 0.139 4.515 4.350 0.042 0.000 0.271 60 E C -0.683 175.941 176.600 0.040 0.000 0.919 60 E CA -0.654 55.773 56.400 0.045 0.000 0.781 60 E CB 1.337 31.035 29.700 -0.004 0.000 1.140 60 E HN -0.376 7.998 8.360 0.149 0.075 0.402 61 G N 3.534 112.353 108.800 0.032 0.000 3.069 61 G HA2 -0.153 3.822 3.960 0.025 0.000 0.686 61 G HA3 -0.153 3.816 3.960 0.015 0.000 0.686 61 G C -0.918 174.016 174.900 0.056 0.000 1.161 61 G CA -0.752 44.366 45.100 0.030 0.000 0.804 61 G HN -0.032 8.275 8.290 0.029 0.000 0.608 62 S N 0.663 116.390 115.700 0.045 0.000 2.370 62 S HA -0.193 4.309 4.470 0.053 0.000 0.226 62 S C 0.489 175.137 174.600 0.081 0.000 1.033 62 S CA 1.659 59.891 58.200 0.054 0.000 1.011 62 S CB 0.505 63.727 63.200 0.037 0.000 0.852 62 S HN 0.130 8.458 8.310 0.031 0.000 0.457 63 Q N -0.329 119.521 119.800 0.084 0.000 2.354 63 Q HA 0.026 4.442 4.340 0.126 0.000 0.244 63 Q C -0.849 175.272 176.000 0.202 0.000 0.969 63 Q CA -0.504 55.373 55.803 0.124 0.000 0.885 63 Q CB 0.610 29.401 28.738 0.089 0.000 1.241 63 Q HN -0.468 7.839 8.270 0.061 0.000 0.461 64 Y N 1.018 121.376 120.300 0.095 0.000 2.811 64 Y HA -0.258 4.368 4.550 0.126 0.000 0.334 64 Y C -0.362 175.652 175.900 0.191 0.000 1.247 64 Y CA 0.878 59.069 58.100 0.151 0.000 1.526 64 Y CB 0.616 39.188 38.460 0.186 0.000 1.284 64 Y HN 0.011 8.492 8.280 0.335 0.000 0.586 65 G N 5.569 114.241 108.800 -0.213 0.000 2.513 65 G HA2 0.284 4.356 3.960 0.187 0.000 0.317 65 G HA3 0.284 4.164 3.960 -0.133 0.000 0.317 65 G C -3.006 171.686 174.900 -0.346 0.000 1.277 65 G CA -0.813 44.228 45.100 -0.099 0.000 0.955 65 G HN 0.140 8.336 8.290 -0.157 0.000 0.484 66 Y N -0.268 119.807 120.300 -0.376 0.000 2.717 66 Y HA 0.651 4.451 4.550 -1.429 -0.107 0.345 66 Y C -2.946 172.717 175.900 -0.395 0.000 1.187 66 Y CA -1.092 56.532 58.100 -0.793 0.000 1.128 66 Y CB 2.256 40.271 38.460 -0.742 0.000 1.360 66 Y HN -0.074 7.944 8.280 -0.435 0.000 0.467 67 V N -5.786 113.994 119.914 -0.223 0.000 3.182 67 V HA 0.561 4.692 4.120 0.019 0.000 0.308 67 V C -1.985 174.164 176.094 0.092 0.000 1.240 67 V CA -3.188 59.123 62.300 0.018 0.000 1.063 67 V CB 3.636 35.536 31.823 0.128 0.000 1.076 67 V HN 1.099 8.915 8.190 -0.411 0.127 0.446 68 K N -0.912 119.612 120.400 0.206 0.000 2.376 68 K HA 0.613 5.190 4.320 0.085 -0.206 0.257 68 K C -1.074 175.743 176.600 0.362 0.000 0.939 68 K CA -1.269 55.131 56.287 0.188 0.000 0.809 68 K CB 2.713 35.309 32.500 0.159 0.000 1.121 68 K HN -0.092 8.299 8.250 0.236 0.000 0.425 69 H N 4.226 123.295 119.070 -0.000 0.000 2.539 69 H HA 0.341 5.067 4.556 0.123 -0.096 0.332 69 H C -1.783 173.573 175.328 0.047 0.000 1.031 69 H CA -1.160 54.908 56.048 0.034 0.000 1.206 69 H CB 3.302 32.996 29.762 -0.112 0.000 1.446 69 H HN 1.206 9.455 8.280 0.162 0.128 0.496 70 K N 7.523 128.025 120.400 0.170 0.000 2.292 70 K HA 0.500 5.054 4.320 0.087 -0.182 0.270 70 K C -0.269 176.399 176.600 0.114 0.000 1.062 70 K CA -1.594 54.758 56.287 0.107 0.000 0.916 70 K CB 1.194 33.736 32.500 0.070 0.000 1.166 70 K HN 1.180 9.398 8.250 0.164 0.130 0.458 71 I N 8.777 129.405 120.570 0.097 0.000 2.919 71 I HA -0.396 3.829 4.170 0.093 0.000 0.303 71 I C -0.421 175.712 176.117 0.025 0.000 1.221 71 I CA 1.977 63.322 61.300 0.076 0.000 1.444 71 I CB -1.322 36.724 38.000 0.077 0.000 1.331 71 I HN 0.805 9.065 8.210 0.083 0.000 0.572 72 D N 7.856 128.238 120.400 -0.030 0.000 2.597 72 D HA 0.146 4.773 4.640 -0.022 0.000 0.261 72 D C -0.730 175.547 176.300 -0.039 0.000 1.023 72 D CA 0.080 54.054 54.000 -0.042 0.000 0.927 72 D CB 3.170 43.923 40.800 -0.077 0.000 1.168 72 D HN 0.531 8.763 8.370 -0.092 0.083 0.491 73 S N -4.039 111.623 115.700 -0.063 0.000 2.712 73 S HA 0.071 4.559 4.470 0.029 0.000 0.279 73 S C -2.581 172.039 174.600 0.034 0.000 1.025 73 S CA 0.025 58.224 58.200 -0.000 0.000 0.861 73 S CB 1.819 65.022 63.200 0.004 0.000 1.091 73 S HN 0.171 8.394 8.310 -0.146 0.000 0.457 74 I N -0.877 119.776 120.570 0.138 0.000 3.102 74 I HA 0.354 4.831 4.170 0.320 -0.115 0.310 74 I C -2.158 174.116 176.117 0.260 0.000 1.246 74 I CA -1.340 60.136 61.300 0.294 0.000 0.979 74 I CB 4.194 42.450 38.000 0.427 0.000 1.267 74 I HN 0.086 8.367 8.210 0.118 0.000 0.451 75 D N 5.155 125.747 120.400 0.321 0.000 2.441 75 D HA 0.391 5.078 4.640 0.078 0.000 0.287 75 D C -0.374 175.890 176.300 -0.062 0.000 1.198 75 D CA -0.910 53.156 54.000 0.110 0.000 0.894 75 D CB -0.168 40.662 40.800 0.050 0.000 1.070 75 D HN 0.676 9.217 8.370 0.492 0.125 0.499 76 K N 0.352 120.787 120.400 0.058 0.000 2.362 76 K HA -0.311 3.896 4.320 -0.188 0.000 0.202 76 K C 0.383 176.613 176.600 -0.618 0.000 1.045 76 K CA 2.941 59.134 56.287 -0.157 0.000 0.936 76 K CB -0.385 32.178 32.500 0.104 0.000 0.747 76 K HN 0.325 8.676 8.250 0.168 0.000 0.467 77 E N -5.659 114.279 120.200 -0.437 0.000 2.276 77 E HA -0.057 4.034 4.350 -0.432 0.000 0.193 77 E C 0.261 176.561 176.600 -0.499 0.000 0.983 77 E CA 1.138 57.287 56.400 -0.419 0.000 0.861 77 E CB 0.584 30.175 29.700 -0.181 0.000 0.817 77 E HN 0.231 8.369 8.360 -0.256 0.068 0.485 78 N N -3.929 114.517 118.700 -0.423 0.000 2.184 78 N HA 0.082 4.809 4.740 -0.022 0.000 0.206 78 N C -0.245 175.196 175.510 -0.114 0.000 1.151 78 N CA -0.120 52.832 53.050 -0.163 0.000 0.878 78 N CB 1.890 40.346 38.487 -0.053 0.000 1.014 78 N HN -0.470 7.573 8.380 -0.371 0.114 0.512 79 Y N -2.806 117.164 120.300 -0.551 0.000 3.178 79 Y HA -0.481 2.357 4.550 -2.854 0.000 0.200 79 Y C -2.216 173.639 175.900 -0.075 0.000 1.427 79 Y CA 1.070 58.581 58.100 -0.982 0.000 1.250 79 Y CB -3.396 34.744 38.460 -0.533 0.000 1.421 79 Y HN 0.823 8.284 8.280 -1.150 0.129 0.506 80 S N -1.971 113.896 115.700 0.279 0.000 2.532 80 S HA 0.471 5.290 4.470 0.425 -0.093 0.301 80 S C -1.832 173.159 174.600 0.651 0.000 1.083 80 S CA -0.642 57.817 58.200 0.432 0.000 1.025 80 S CB 3.412 66.745 63.200 0.222 0.000 1.056 80 S HN -0.716 7.540 8.310 0.104 0.116 0.494 81 Y N 3.647 124.189 120.300 0.403 0.000 2.470 81 Y HA 0.309 5.151 4.550 0.297 -0.113 0.341 81 Y C -2.670 173.426 175.900 0.325 0.000 1.021 81 Y CA -0.955 57.354 58.100 0.349 0.000 1.025 81 Y CB 4.166 42.835 38.460 0.348 0.000 1.266 81 Y HN 1.315 9.785 8.280 0.548 0.138 0.448 82 S N 4.851 120.301 115.700 -0.417 0.000 2.572 82 S HA 0.665 5.070 4.470 -0.302 -0.116 0.274 82 S C -1.990 172.373 174.600 -0.394 0.000 1.150 82 S CA -0.745 57.257 58.200 -0.331 0.000 0.944 82 S CB 3.097 66.220 63.200 -0.127 0.000 1.071 82 S HN 0.824 8.792 8.310 -0.570 0.000 0.479 83 Y N -0.460 119.664 120.300 -0.294 0.000 2.705 83 Y HA 0.570 5.084 4.550 -0.208 -0.088 0.332 83 Y C -2.034 173.837 175.900 -0.049 0.000 1.157 83 Y CA -2.683 55.298 58.100 -0.198 0.000 1.091 83 Y CB 2.214 40.558 38.460 -0.194 0.000 1.301 83 Y HN 0.990 8.432 8.280 -1.235 0.097 0.488 84 T N 2.055 116.673 114.554 0.105 0.000 2.841 84 T HA 0.466 4.953 4.350 -0.016 -0.147 0.285 84 T C -1.583 173.175 174.700 0.098 0.000 0.991 84 T CA -0.596 61.529 62.100 0.042 0.000 0.966 84 T CB 1.473 70.339 68.868 -0.003 0.000 0.962 84 T HN 1.080 9.276 8.240 0.171 0.147 0.438 85 L N 8.191 129.475 121.223 0.102 0.000 2.312 85 L HA 0.654 5.211 4.340 0.068 -0.177 0.281 85 L C -1.245 175.678 176.870 0.088 0.000 1.070 85 L CA -1.074 53.815 54.840 0.083 0.000 0.805 85 L CB 2.552 44.685 42.059 0.123 0.000 1.174 85 L HN 0.198 8.394 8.230 0.109 0.099 0.434 86 I N -1.889 118.746 120.570 0.108 0.000 4.240 86 I HA 0.566 4.777 4.170 0.069 0.000 0.331 86 I C -0.892 175.286 176.117 0.102 0.000 1.381 86 I CA -1.047 60.305 61.300 0.087 0.000 1.136 86 I CB 2.016 40.060 38.000 0.073 0.000 1.137 86 I HN -0.143 8.152 8.210 0.141 0.000 0.411 87 E N 0.260 120.538 120.200 0.130 0.000 2.393 87 E HA 0.184 4.588 4.350 0.090 0.000 0.273 87 E C -1.678 174.981 176.600 0.099 0.000 0.918 87 E CA -0.619 55.849 56.400 0.113 0.000 0.773 87 E CB 3.378 33.170 29.700 0.155 0.000 1.275 87 E HN -0.994 7.461 8.360 0.159 0.000 0.451 88 G N 2.443 111.257 108.800 0.023 0.000 2.088 88 G HA2 -0.082 3.948 3.960 0.118 0.000 0.222 88 G HA3 -0.082 3.863 3.960 -0.025 0.000 0.222 88 G C -0.018 174.880 174.900 -0.003 0.000 1.690 88 G CA -0.359 44.758 45.100 0.028 0.000 0.923 88 G HN -0.047 8.237 8.290 -0.011 0.000 0.730 89 D N 4.679 125.040 120.400 -0.065 0.000 2.311 89 D HA -0.324 4.281 4.640 -0.058 0.000 0.212 89 D C 0.401 176.692 176.300 -0.014 0.000 0.972 89 D CA 2.819 56.786 54.000 -0.055 0.000 0.887 89 D CB -0.339 40.413 40.800 -0.079 0.000 0.915 89 D HN 0.659 8.961 8.370 -0.115 0.000 0.497 90 A N -3.219 119.636 122.820 0.058 0.000 2.016 90 A HA -0.149 4.180 4.320 0.015 0.000 0.217 90 A C 1.387 179.061 177.584 0.150 0.000 1.162 90 A CA 1.320 53.457 52.037 0.167 0.000 0.662 90 A CB -0.002 19.250 19.000 0.420 0.000 0.812 90 A HN -0.065 8.065 8.150 0.070 0.062 0.450 91 L N -3.132 118.193 121.223 0.170 0.000 2.201 91 L HA -0.280 4.236 4.340 0.292 0.000 0.212 91 L C 0.866 177.767 176.870 0.053 0.000 1.105 91 L CA 0.889 55.829 54.840 0.167 0.000 0.775 91 L CB 0.217 42.353 42.059 0.128 0.000 0.913 91 L HN -0.352 7.826 8.230 0.138 0.136 0.440 92 G N -1.354 107.447 108.800 0.002 0.000 2.649 92 G HA2 -0.485 3.439 3.960 -0.060 0.000 0.281 92 G HA3 -0.485 3.462 3.960 -0.022 0.000 0.281 92 G C -0.697 174.206 174.900 0.006 0.000 1.325 92 G CA 0.442 45.528 45.100 -0.023 0.000 0.916 92 G HN -0.743 7.525 8.290 0.006 0.025 0.562 93 D N 0.229 120.630 120.400 0.001 0.000 2.349 93 D HA -0.023 4.633 4.640 0.027 0.000 0.224 93 D C 1.123 177.436 176.300 0.022 0.000 1.029 93 D CA 1.282 55.292 54.000 0.017 0.000 0.879 93 D CB -0.454 40.353 40.800 0.012 0.000 0.906 93 D HN 0.277 8.639 8.370 -0.012 0.000 0.528 94 T N -3.297 111.264 114.554 0.012 0.000 3.035 94 T HA -0.066 4.298 4.350 0.024 0.000 0.259 94 T C -0.715 174.014 174.700 0.048 0.000 1.078 94 T CA 1.514 63.626 62.100 0.019 0.000 1.132 94 T CB 0.870 69.728 68.868 -0.016 0.000 0.900 94 T HN -0.607 7.543 8.240 -0.004 0.087 0.480 95 L N -1.128 120.136 121.223 0.068 0.000 2.323 95 L HA 0.092 4.503 4.340 0.118 0.000 0.265 95 L C -1.981 174.951 176.870 0.103 0.000 1.012 95 L CA -0.477 54.429 54.840 0.111 0.000 0.820 95 L CB 2.987 45.146 42.059 0.166 0.000 1.334 95 L HN -0.464 7.800 8.230 0.056 0.000 0.427 96 E N -1.768 118.503 120.200 0.118 0.000 3.555 96 E HA 0.289 4.686 4.350 0.079 0.000 0.187 96 E C -0.021 176.632 176.600 0.089 0.000 1.267 96 E CA -0.395 56.061 56.400 0.093 0.000 1.353 96 E CB 2.512 32.264 29.700 0.087 0.000 2.031 96 E HN -0.124 8.326 8.360 0.150 0.000 0.522 97 K N 1.330 121.792 120.400 0.104 0.000 2.297 97 K HA -0.017 4.309 4.320 0.011 0.000 0.286 97 K C -1.267 175.419 176.600 0.144 0.000 1.053 97 K CA 0.545 56.859 56.287 0.046 0.000 0.940 97 K CB 0.555 32.983 32.500 -0.120 0.000 1.019 97 K HN -0.604 7.728 8.250 0.136 0.000 0.475 98 I N 3.471 124.069 120.570 0.046 0.000 2.530 98 I HA 0.293 4.413 4.170 -0.084 0.000 0.297 98 I C -0.825 175.231 176.117 -0.101 0.000 1.011 98 I CA -3.267 57.989 61.300 -0.073 0.000 1.107 98 I CB 3.003 40.920 38.000 -0.138 0.000 1.285 98 I HN 0.171 8.392 8.210 0.017 0.000 0.436 99 S N 5.781 121.358 115.700 -0.205 0.000 2.519 99 S HA 0.406 4.802 4.470 -0.125 0.000 0.309 99 S C -1.792 172.544 174.600 -0.441 0.000 1.100 99 S CA -1.003 57.102 58.200 -0.158 0.000 1.059 99 S CB 2.211 65.478 63.200 0.112 0.000 1.008 99 S HN 0.111 8.237 8.310 -0.307 0.000 0.478 100 Y N 4.858 124.904 120.300 -0.423 0.000 2.376 100 Y HA 0.305 4.734 4.550 -0.356 -0.092 0.340 100 Y C -1.869 173.673 175.900 -0.597 0.000 0.965 100 Y CA -0.785 56.925 58.100 -0.649 0.000 1.078 100 Y CB 4.186 41.803 38.460 -1.406 0.000 1.193 100 Y HN 1.220 9.197 8.280 -0.334 0.103 0.452 101 E N 3.195 123.356 120.200 -0.064 0.000 2.317 101 E HA 0.548 4.969 4.350 -0.042 -0.096 0.270 101 E C -1.782 174.956 176.600 0.230 0.000 0.885 101 E CA -1.746 54.679 56.400 0.042 0.000 0.760 101 E CB 4.430 34.188 29.700 0.097 0.000 1.227 101 E HN 1.380 9.652 8.360 0.037 0.110 0.434 102 T N 4.923 119.662 114.554 0.308 0.000 2.956 102 T HA 0.536 5.221 4.350 0.370 -0.113 0.312 102 T C -1.974 172.928 174.700 0.337 0.000 1.151 102 T CA -0.703 61.646 62.100 0.415 0.000 1.024 102 T CB 3.055 72.334 68.868 0.685 0.000 1.140 102 T HN 0.919 9.222 8.240 0.259 0.092 0.473 103 K N 4.304 124.836 120.400 0.220 0.000 2.426 103 K HA 0.485 4.946 4.320 0.235 0.000 0.251 103 K C -2.330 174.317 176.600 0.078 0.000 0.941 103 K CA -1.681 54.704 56.287 0.163 0.000 0.808 103 K CB 4.348 36.901 32.500 0.089 0.000 1.265 103 K HN 1.092 9.320 8.250 0.160 0.118 0.432 104 L N 2.446 123.732 121.223 0.105 0.000 2.370 104 L HA 0.749 5.161 4.340 -0.093 -0.127 0.266 104 L C -1.497 175.358 176.870 -0.025 0.000 1.002 104 L CA -0.869 53.978 54.840 0.013 0.000 0.818 104 L CB 3.308 45.436 42.059 0.115 0.000 1.325 104 L HN -0.024 8.301 8.230 0.159 0.000 0.418 105 V N -1.198 118.652 119.914 -0.107 0.000 3.076 105 V HA 0.287 4.368 4.120 -0.064 0.000 0.311 105 V C -1.620 174.393 176.094 -0.135 0.000 1.461 105 V CA -2.692 59.550 62.300 -0.097 0.000 1.029 105 V CB 3.446 35.224 31.823 -0.075 0.000 1.061 105 V HN 0.649 8.749 8.190 -0.151 0.000 0.474 106 A N -0.206 122.552 122.820 -0.104 0.000 2.423 106 A HA 0.383 4.634 4.320 -0.114 0.000 0.304 106 A C -1.720 175.820 177.584 -0.073 0.000 1.104 106 A CA -1.420 50.557 52.037 -0.099 0.000 0.757 106 A CB 2.725 21.670 19.000 -0.092 0.000 1.313 106 A HN 0.094 8.197 8.150 -0.078 0.000 0.423 107 S N -0.212 115.449 115.700 -0.064 0.000 2.664 107 S HA 0.535 4.977 4.470 -0.047 0.000 0.304 107 S C -0.846 173.733 174.600 -0.036 0.000 1.099 107 S CA -2.783 55.388 58.200 -0.048 0.000 1.003 107 S CB 0.989 64.160 63.200 -0.048 0.000 1.092 107 S HN 0.279 8.549 8.310 -0.067 0.000 0.525 108 P HA 0.091 4.499 4.420 -0.021 0.000 0.242 108 P C -0.699 176.590 177.300 -0.018 0.000 1.197 108 P CA 1.051 64.139 63.100 -0.021 0.000 0.765 108 P CB -0.168 31.522 31.700 -0.017 0.000 0.936 109 S N -2.990 112.698 115.700 -0.020 0.000 2.540 109 S HA -0.026 4.437 4.470 -0.012 0.000 0.218 109 S C 0.928 175.518 174.600 -0.017 0.000 0.977 109 S CA 0.041 58.232 58.200 -0.015 0.000 0.918 109 S CB 1.341 64.533 63.200 -0.013 0.000 0.806 109 S HN -0.453 7.753 8.310 -0.024 0.089 0.496 110 G N 2.943 111.730 108.800 -0.023 0.000 2.345 110 G HA2 -0.267 3.682 3.960 -0.019 0.000 0.218 110 G HA3 -0.267 3.677 3.960 -0.027 0.000 0.218 110 G C -0.257 174.624 174.900 -0.031 0.000 1.058 110 G CA 0.228 45.313 45.100 -0.025 0.000 0.632 110 G HN -0.318 7.793 8.290 -0.026 0.163 0.508 111 G N 0.728 109.511 108.800 -0.028 0.000 2.590 111 G HA2 0.050 3.996 3.960 -0.024 0.000 0.276 111 G HA3 0.050 3.994 3.960 -0.026 0.000 0.276 111 G C -1.779 173.089 174.900 -0.054 0.000 1.337 111 G CA -0.292 44.789 45.100 -0.031 0.000 1.030 111 G HN -0.588 7.600 8.290 -0.023 0.089 0.534 112 S N -2.518 113.143 115.700 -0.066 0.000 2.521 112 S HA 0.403 4.853 4.470 -0.107 -0.044 0.295 112 S C -0.488 174.031 174.600 -0.136 0.000 1.098 112 S CA -1.482 56.655 58.200 -0.104 0.000 0.999 112 S CB 3.030 66.161 63.200 -0.115 0.000 1.034 112 S HN 0.676 8.833 8.310 -0.050 0.123 0.483 113 I N 3.126 123.597 120.570 -0.166 0.000 2.532 113 I HA 0.151 4.278 4.170 -0.251 -0.107 0.292 113 I C -0.842 175.046 176.117 -0.380 0.000 1.014 113 I CA 0.119 61.272 61.300 -0.246 0.000 1.340 113 I CB 1.607 39.496 38.000 -0.184 0.000 1.422 113 I HN 0.598 8.620 8.210 -0.144 0.102 0.528 114 I N 4.112 124.252 120.570 -0.716 0.000 2.468 114 I HA 0.410 4.391 4.170 -0.540 -0.136 0.284 114 I C -1.749 173.675 176.117 -1.155 0.000 1.038 114 I CA -0.941 59.770 61.300 -0.982 0.000 1.083 114 I CB 2.460 39.609 38.000 -1.418 0.000 1.223 114 I HN 1.114 8.716 8.210 -0.815 0.120 0.443 115 K N 8.660 128.757 120.400 -0.506 0.000 2.213 115 K HA 0.543 4.836 4.320 -0.271 -0.135 0.270 115 K C -1.697 174.881 176.600 -0.037 0.000 1.002 115 K CA -1.275 54.864 56.287 -0.246 0.000 0.868 115 K CB 2.446 34.881 32.500 -0.108 0.000 1.093 115 K HN 0.530 8.491 8.250 -0.327 0.092 0.454 116 S N 5.830 121.609 115.700 0.131 0.000 2.648 116 S HA 0.627 5.379 4.470 0.313 -0.093 0.305 116 S C -1.513 173.237 174.600 0.251 0.000 1.094 116 S CA -1.541 56.846 58.200 0.311 0.000 0.983 116 S CB 2.018 65.571 63.200 0.590 0.000 1.101 116 S HN 0.897 9.305 8.310 0.165 0.000 0.514 117 T N 4.159 118.852 114.554 0.232 0.000 3.012 117 T HA 0.599 5.154 4.350 0.080 -0.158 0.330 117 T C -2.173 172.498 174.700 -0.049 0.000 1.321 117 T CA -0.003 62.149 62.100 0.087 0.000 1.067 117 T CB 3.457 72.390 68.868 0.108 0.000 1.235 117 T HN 0.902 9.222 8.240 0.287 0.092 0.479 118 S N 2.592 118.094 115.700 -0.330 0.000 2.618 118 S HA 0.981 5.308 4.470 -0.495 -0.154 0.277 118 S C -1.885 172.171 174.600 -0.907 0.000 1.138 118 S CA -1.064 56.808 58.200 -0.547 0.000 0.844 118 S CB 3.403 66.406 63.200 -0.330 0.000 1.127 118 S HN 1.159 9.173 8.310 -0.314 0.108 0.474 119 H N -1.201 117.692 119.070 -0.294 0.000 2.977 119 H HA 0.961 5.838 4.556 0.213 -0.194 0.350 119 H C -0.770 174.406 175.328 -0.253 0.000 1.238 119 H CA -1.258 54.752 56.048 -0.062 0.000 1.124 119 H CB 5.021 34.708 29.762 -0.125 0.000 1.866 119 H HN 0.851 8.663 8.280 -0.614 0.100 0.550 120 Y N -3.126 117.126 120.300 -0.080 0.000 2.499 120 Y HA 0.192 4.712 4.550 -0.052 0.000 0.347 120 Y C -1.199 174.544 175.900 -0.261 0.000 0.987 120 Y CA -0.941 57.099 58.100 -0.100 0.000 1.044 120 Y CB 3.410 41.809 38.460 -0.101 0.000 1.245 120 Y HN -0.060 8.543 8.280 0.411 -0.076 0.461 121 H N 2.608 121.791 119.070 0.189 0.000 2.645 121 H HA 0.425 5.095 4.556 0.189 0.000 0.257 121 H C 0.016 175.429 175.328 0.142 0.000 1.269 121 H CA -1.377 54.763 56.048 0.153 0.000 1.409 121 H CB 0.946 30.749 29.762 0.070 0.000 1.434 121 H HN 0.348 8.772 8.280 0.240 0.000 0.505 122 T N 1.762 116.458 114.554 0.237 0.000 2.856 122 T HA -0.015 4.553 4.350 0.147 -0.129 0.306 122 T C -0.301 174.487 174.700 0.146 0.000 1.062 122 T CA -0.056 62.150 62.100 0.176 0.000 1.083 122 T CB 0.651 69.637 68.868 0.197 0.000 0.984 122 T HN -0.283 8.119 8.240 0.270 0.000 0.542 123 K N 3.303 123.768 120.400 0.108 0.000 2.507 123 K HA 0.069 4.442 4.320 0.087 0.000 0.251 123 K C -0.522 176.117 176.600 0.065 0.000 0.943 123 K CA -0.134 56.204 56.287 0.084 0.000 0.794 123 K CB 1.492 34.036 32.500 0.074 0.000 1.188 123 K HN -0.271 8.038 8.250 0.098 0.000 0.428 124 G N 5.709 114.543 108.800 0.057 0.000 2.131 124 G HA2 -0.203 3.782 3.960 0.042 0.000 0.201 124 G HA3 -0.203 3.781 3.960 0.039 0.000 0.201 124 G C -0.685 174.243 174.900 0.047 0.000 1.000 124 G CA -0.448 44.679 45.100 0.045 0.000 0.680 124 G HN 0.435 8.760 8.290 0.059 0.000 0.514 125 N N -3.204 115.530 118.700 0.057 0.000 2.725 125 N HA -0.417 4.360 4.740 0.062 0.000 0.256 125 N C -1.607 173.942 175.510 0.065 0.000 1.087 125 N CA 1.146 54.230 53.050 0.057 0.000 0.690 125 N CB -0.362 38.150 38.487 0.041 0.000 0.891 125 N HN 0.043 8.461 8.380 0.063 0.000 0.553 126 V N -5.688 114.278 119.914 0.087 0.000 3.160 126 V HA 0.369 4.532 4.120 0.073 0.000 0.310 126 V C -1.980 174.200 176.094 0.142 0.000 1.181 126 V CA -2.484 59.868 62.300 0.087 0.000 1.047 126 V CB 3.866 35.726 31.823 0.063 0.000 1.068 126 V HN -0.421 7.830 8.190 0.102 0.000 0.441 127 E N -0.438 119.839 120.200 0.128 0.000 2.433 127 E HA 0.224 4.787 4.350 0.356 0.000 0.273 127 E C -1.538 175.027 176.600 -0.057 0.000 0.950 127 E CA -2.406 54.122 56.400 0.213 0.000 0.796 127 E CB 2.446 32.353 29.700 0.346 0.000 1.330 127 E HN -0.129 8.280 8.360 0.082 0.000 0.455 128 I N 0.008 120.324 120.570 -0.424 0.000 3.078 128 I HA -0.003 4.040 4.170 -0.212 0.000 0.318 128 I C -0.313 175.706 176.117 -0.162 0.000 1.016 128 I CA -0.658 60.405 61.300 -0.395 0.000 1.130 128 I CB 1.378 38.849 38.000 -0.881 0.000 1.397 128 I HN 0.064 7.735 8.210 -0.898 0.000 0.570 129 K N 1.115 121.458 120.400 -0.095 0.000 2.244 129 K HA 0.276 4.589 4.320 -0.012 0.000 0.260 129 K C 0.751 177.323 176.600 -0.046 0.000 0.951 129 K CA -1.106 55.159 56.287 -0.037 0.000 0.826 129 K CB 1.545 34.025 32.500 -0.034 0.000 1.108 129 K HN 0.450 8.665 8.250 -0.058 0.000 0.433 130 E N 5.941 126.121 120.200 -0.034 0.000 2.136 130 E HA -0.558 3.716 4.350 -0.127 0.000 0.202 130 E C 1.633 178.187 176.600 -0.078 0.000 1.019 130 E CA 4.132 60.490 56.400 -0.070 0.000 0.819 130 E CB -0.293 29.393 29.700 -0.022 0.000 0.739 130 E HN 0.786 9.146 8.360 0.000 0.000 0.458 131 E N -1.982 118.199 120.200 -0.033 0.000 2.219 131 E HA -0.314 4.018 4.350 -0.030 0.000 0.198 131 E C 2.201 178.811 176.600 0.018 0.000 0.998 131 E CA 2.501 58.891 56.400 -0.018 0.000 0.818 131 E CB -0.368 29.326 29.700 -0.010 0.000 0.741 131 E HN 0.440 8.783 8.360 -0.022 0.004 0.477 132 H N -0.166 118.829 119.070 -0.125 0.000 2.287 132 H HA -0.108 4.398 4.556 -0.084 0.000 0.309 132 H C 2.173 177.410 175.328 -0.152 0.000 1.059 132 H CA 2.638 58.614 56.048 -0.119 0.000 1.357 132 H CB 1.380 31.064 29.762 -0.129 0.000 1.409 132 H HN 0.221 8.352 8.280 0.058 0.185 0.515 133 V N 0.773 120.477 119.914 -0.351 0.000 2.407 133 V HA -0.285 3.553 4.120 -0.471 0.000 0.248 133 V C 1.648 177.499 176.094 -0.405 0.000 1.055 133 V CA 2.702 64.668 62.300 -0.557 0.000 1.049 133 V CB -0.396 30.821 31.823 -1.011 0.000 0.662 133 V HN -0.456 7.571 8.190 -0.272 0.000 0.455 134 K N -0.822 119.398 120.400 -0.301 0.000 2.097 134 K HA -0.338 3.858 4.320 -0.206 0.000 0.206 134 K C 1.743 178.270 176.600 -0.122 0.000 1.049 134 K CA 3.503 59.677 56.287 -0.188 0.000 0.933 134 K CB -0.259 32.167 32.500 -0.122 0.000 0.717 134 K HN 0.603 8.571 8.250 -0.272 0.119 0.442 135 A N -1.879 120.879 122.820 -0.103 0.000 1.969 135 A HA -0.117 4.168 4.320 -0.057 0.000 0.218 135 A C 1.815 179.354 177.584 -0.075 0.000 1.169 135 A CA 2.615 54.611 52.037 -0.069 0.000 0.635 135 A CB -0.589 18.389 19.000 -0.037 0.000 0.810 135 A HN -0.711 7.278 8.150 -0.107 0.097 0.445 136 G N -2.235 106.507 108.800 -0.096 0.000 2.422 136 G HA2 -0.370 3.576 3.960 -0.024 0.000 0.218 136 G HA3 -0.370 3.562 3.960 -0.046 0.000 0.218 136 G C 1.276 176.165 174.900 -0.018 0.000 1.140 136 G CA 1.771 46.842 45.100 -0.047 0.000 0.775 136 G HN -0.291 7.804 8.290 -0.143 0.109 0.545 137 K N 1.802 122.179 120.400 -0.039 0.000 2.057 137 K HA -0.331 4.018 4.320 0.049 0.000 0.207 137 K C 1.873 178.464 176.600 -0.015 0.000 1.049 137 K CA 3.809 60.094 56.287 -0.003 0.000 0.931 137 K CB -0.118 32.364 32.500 -0.029 0.000 0.714 137 K HN -0.470 7.616 8.250 -0.087 0.112 0.440 138 E N -1.175 119.002 120.200 -0.037 0.000 2.158 138 E HA -0.299 4.027 4.350 -0.039 0.000 0.191 138 E C 2.030 178.595 176.600 -0.057 0.000 0.982 138 E CA 3.011 59.385 56.400 -0.043 0.000 0.823 138 E CB -0.278 29.397 29.700 -0.042 0.000 0.766 138 E HN -0.645 7.687 8.360 -0.047 0.000 0.468 139 K N -1.376 118.986 120.400 -0.063 0.000 2.103 139 K HA -0.180 4.090 4.320 -0.084 0.000 0.204 139 K C 2.376 178.906 176.600 -0.116 0.000 1.052 139 K CA 2.143 58.379 56.287 -0.085 0.000 0.945 139 K CB -0.323 32.125 32.500 -0.087 0.000 0.722 139 K HN -0.265 7.868 8.250 -0.057 0.083 0.443 140 A N -1.085 121.674 122.820 -0.102 0.000 1.968 140 A HA -0.118 4.013 4.320 -0.316 0.000 0.217 140 A C 2.353 179.770 177.584 -0.278 0.000 1.169 140 A CA 2.923 54.833 52.037 -0.212 0.000 0.638 140 A CB -0.856 18.142 19.000 -0.002 0.000 0.812 140 A HN 0.503 8.513 8.150 -0.052 0.109 0.446 141 S N -0.774 114.872 115.700 -0.091 0.000 2.368 141 S HA -0.341 4.092 4.470 -0.061 0.000 0.224 141 S C 2.103 176.645 174.600 -0.097 0.000 1.029 141 S CA 4.360 62.505 58.200 -0.091 0.000 0.988 141 S CB -0.156 62.982 63.200 -0.103 0.000 0.838 141 S HN -0.386 7.871 8.310 -0.063 0.015 0.462 142 N N 1.831 120.474 118.700 -0.094 0.000 2.166 142 N HA -0.246 4.470 4.740 -0.040 0.000 0.186 142 N C 2.141 177.604 175.510 -0.078 0.000 1.019 142 N CA 2.827 55.838 53.050 -0.065 0.000 0.856 142 N CB -0.114 38.338 38.487 -0.059 0.000 0.993 142 N HN -0.523 7.801 8.380 -0.093 0.000 0.426 143 L N -0.927 120.200 121.223 -0.158 0.000 2.083 143 L HA -0.368 3.919 4.340 -0.088 0.000 0.209 143 L C 1.831 178.585 176.870 -0.195 0.000 1.083 143 L CA 2.984 57.718 54.840 -0.177 0.000 0.752 143 L CB -0.343 41.567 42.059 -0.248 0.000 0.899 143 L HN -0.519 7.586 8.230 -0.194 0.009 0.433 144 F N -1.279 118.598 119.950 -0.122 0.000 2.171 144 F HA -0.419 3.992 4.527 -0.193 0.000 0.300 144 F C 2.071 177.837 175.800 -0.055 0.000 1.090 144 F CA 3.364 61.287 58.000 -0.128 0.000 1.293 144 F CB -0.780 38.072 39.000 -0.247 0.000 1.013 144 F HN -0.507 7.500 8.300 -0.318 0.103 0.486 145 K N -2.367 118.111 120.400 0.129 0.000 2.432 145 K HA -0.211 4.185 4.320 0.128 0.000 0.196 145 K C 1.971 178.620 176.600 0.081 0.000 1.038 145 K CA 2.339 58.685 56.287 0.099 0.000 0.986 145 K CB -0.259 32.276 32.500 0.058 0.000 0.782 145 K HN -0.560 7.644 8.250 0.076 0.092 0.485 146 L N -0.992 120.263 121.223 0.053 0.000 2.209 146 L HA -0.203 4.184 4.340 0.078 0.000 0.207 146 L C 1.634 178.557 176.870 0.088 0.000 1.094 146 L CA 2.536 57.412 54.840 0.059 0.000 0.790 146 L CB 0.052 42.122 42.059 0.018 0.000 0.932 146 L HN -0.792 7.272 8.230 0.027 0.183 0.447 147 I N -0.164 120.437 120.570 0.052 0.000 2.286 147 I HA -0.527 3.702 4.170 0.099 0.000 0.245 147 I C 1.841 178.054 176.117 0.161 0.000 1.104 147 I CA 4.690 66.035 61.300 0.075 0.000 1.397 147 I CB -0.314 37.618 38.000 -0.112 0.000 1.072 147 I HN -0.157 8.062 8.210 0.014 0.000 0.417 148 E N -1.637 118.640 120.200 0.130 0.000 2.106 148 E HA -0.293 4.136 4.350 0.131 0.000 0.192 148 E C 2.670 179.352 176.600 0.136 0.000 0.984 148 E CA 2.965 59.444 56.400 0.131 0.000 0.806 148 E CB -0.616 29.155 29.700 0.119 0.000 0.750 148 E HN -0.467 7.962 8.360 0.114 0.000 0.458 149 T N 2.518 117.156 114.554 0.140 0.000 2.821 149 T HA -0.255 4.162 4.350 0.111 0.000 0.267 149 T C 1.609 176.422 174.700 0.188 0.000 1.046 149 T CA 3.962 66.146 62.100 0.139 0.000 1.139 149 T CB -0.170 68.773 68.868 0.126 0.000 0.871 149 T HN -0.487 7.833 8.240 0.133 0.000 0.454 150 Y N 3.716 124.040 120.300 0.041 0.000 2.070 150 Y HA -0.344 4.066 4.550 -0.234 0.000 0.280 150 Y C 1.972 177.906 175.900 0.058 0.000 1.148 150 Y CA 3.989 62.041 58.100 -0.080 0.000 1.125 150 Y CB -0.295 38.097 38.460 -0.114 0.000 0.975 150 Y HN -0.062 8.281 8.280 0.279 0.105 0.492 151 L N -3.527 117.775 121.223 0.132 0.000 2.201 151 L HA -0.321 4.108 4.340 -0.138 -0.172 0.212 151 L C 2.131 179.011 176.870 0.016 0.000 1.105 151 L CA 2.080 56.932 54.840 0.021 0.000 0.775 151 L CB -0.257 41.893 42.059 0.151 0.000 0.913 151 L HN -0.460 7.955 8.230 0.307 0.000 0.440 152 K N -1.639 118.798 120.400 0.062 0.000 2.148 152 K HA -0.290 4.043 4.320 0.023 0.000 0.204 152 K C 1.705 178.314 176.600 0.014 0.000 1.050 152 K CA 2.347 58.657 56.287 0.039 0.000 0.942 152 K CB -0.104 32.431 32.500 0.058 0.000 0.724 152 K HN -0.383 7.820 8.250 0.102 0.108 0.446 153 G N -3.290 105.542 108.800 0.053 0.000 2.709 153 G HA2 -0.017 3.936 3.960 -0.013 0.000 0.208 153 G HA3 -0.017 3.893 3.960 -0.083 0.000 0.208 153 G C -0.117 174.632 174.900 -0.251 0.000 1.129 153 G CA 0.244 45.314 45.100 -0.050 0.000 0.793 153 G HN -0.007 8.252 8.290 0.132 0.110 0.524 154 H N 1.697 120.579 119.070 -0.313 0.000 2.680 154 H HA 0.457 4.828 4.556 -0.308 0.000 0.260 154 H C -1.456 173.666 175.328 -0.343 0.000 1.328 154 H CA -3.055 52.743 56.048 -0.417 0.000 1.269 154 H CB 1.256 30.500 29.762 -0.863 0.000 1.446 154 H HN 0.402 8.632 8.280 0.118 0.121 0.527 155 P HA 0.119 4.478 4.420 -0.102 0.000 0.242 155 P C -0.952 176.273 177.300 -0.126 0.000 1.197 155 P CA 0.997 64.027 63.100 -0.118 0.000 0.765 155 P CB 0.187 31.834 31.700 -0.089 0.000 0.936 156 D N -2.588 117.717 120.400 -0.157 0.000 2.417 156 D HA 0.070 4.655 4.640 -0.092 0.000 0.207 156 D C -1.170 175.005 176.300 -0.208 0.000 1.075 156 D CA 0.628 54.550 54.000 -0.130 0.000 0.851 156 D CB 0.234 40.979 40.800 -0.091 0.000 0.976 156 D HN -0.143 8.021 8.370 -0.177 0.100 0.505 157 A N 0.271 122.853 122.820 -0.396 0.000 2.489 157 A HA -0.129 3.886 4.320 -0.509 0.000 0.289 157 A C -0.619 176.185 177.584 -1.301 0.000 1.216 157 A CA 0.327 51.844 52.037 -0.866 0.000 0.883 157 A CB -1.408 17.003 19.000 -0.981 0.000 1.110 157 A HN -0.870 6.948 8.150 -0.368 0.112 0.523 158 Y N -2.635 117.729 120.300 0.108 0.000 3.316 158 Y HA -0.556 4.038 4.550 0.073 0.000 0.215 158 Y C -2.054 173.899 175.900 0.088 0.000 1.138 158 Y CA -0.774 57.381 58.100 0.090 0.000 1.303 158 Y CB -3.200 35.318 38.460 0.096 0.000 1.324 158 Y HN -0.097 8.125 8.280 -0.097 0.000 0.605 159 N N 0.000 118.687 118.700 -0.021 0.000 1.763 159 N HA 0.000 4.802 4.740 0.103 0.000 0.220 159 N CA 0.000 53.063 53.050 0.022 0.000 0.885 159 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 159 N HN 0.000 8.269 8.380 -0.125 0.036 0.667