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 1cj5_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENDECAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFCMENS AEPEQSLVCQ CLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FNPTQLEEQC HI 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 A HA 0.000 4.304 4.320 -0.026 0.000 0.244 1 A C 0.000 177.500 177.584 -0.140 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 Y N 2.844 123.165 120.300 0.035 0.000 2.897 2 Y HA 0.118 4.700 4.550 0.054 0.000 0.372 2 Y C -0.724 175.209 175.900 0.055 0.000 1.034 2 Y CA -1.479 56.652 58.100 0.053 0.000 1.627 2 Y CB -0.200 38.298 38.460 0.065 0.000 1.474 2 Y HN 0.280 8.674 8.280 0.190 0.000 0.517 3 V N -0.210 119.790 119.914 0.144 0.000 3.864 3 V HA -0.367 3.788 4.120 0.059 0.000 0.549 3 V C -0.617 175.541 176.094 0.107 0.000 0.690 3 V CA 0.679 63.040 62.300 0.102 0.000 2.117 3 V CB 0.207 32.095 31.823 0.108 0.000 2.501 3 V HN -0.458 7.700 8.190 0.076 0.078 0.523 4 T N -1.397 113.200 114.554 0.072 0.000 4.898 4 T HA 0.102 4.501 4.350 0.081 0.000 0.313 4 T C -1.476 173.249 174.700 0.040 0.000 0.900 4 T CA -0.050 62.087 62.100 0.063 0.000 0.811 4 T CB -0.125 68.772 68.868 0.048 0.000 0.848 4 T HN 0.171 8.441 8.240 0.051 0.000 0.377 5 Q N 1.485 121.308 119.800 0.038 0.000 2.920 5 Q HA 0.408 4.758 4.340 0.017 0.000 0.313 5 Q C -1.962 174.049 176.000 0.019 0.000 0.976 5 Q CA -0.069 55.744 55.803 0.017 0.000 0.678 5 Q CB 1.915 30.651 28.738 -0.004 0.000 3.697 5 Q HN -0.081 8.217 8.270 0.047 0.000 0.280 6 T N -2.370 112.176 114.554 -0.014 0.000 2.925 6 T HA 0.098 4.544 4.350 -0.002 -0.097 0.285 6 T C -1.484 173.161 174.700 -0.091 0.000 1.021 6 T CA -1.435 60.644 62.100 -0.035 0.000 1.042 6 T CB 2.493 71.329 68.868 -0.053 0.000 1.037 6 T HN -0.007 8.216 8.240 -0.028 0.000 0.481 7 M N 1.148 120.640 119.600 -0.180 0.000 2.250 7 M HA 0.071 4.471 4.480 -0.133 0.000 0.344 7 M C -0.585 175.556 176.300 -0.264 0.000 1.150 7 M CA 0.873 56.023 55.300 -0.251 0.000 1.147 7 M CB 1.737 34.073 32.600 -0.440 0.000 1.498 7 M HN 0.141 8.313 8.290 -0.197 0.000 0.461 8 K N 4.283 124.576 120.400 -0.178 0.000 2.349 8 K HA -0.036 4.215 4.320 -0.115 0.000 0.289 8 K C 0.415 176.925 176.600 -0.149 0.000 1.064 8 K CA 1.022 57.232 56.287 -0.128 0.000 0.947 8 K CB -1.062 31.395 32.500 -0.071 0.000 1.007 8 K HN 0.291 8.459 8.250 -0.138 0.000 0.478 9 G N 2.468 111.191 108.800 -0.128 0.000 2.159 9 G HA2 -0.329 3.626 3.960 -0.010 0.000 0.227 9 G HA3 -0.329 3.609 3.960 -0.038 0.000 0.227 9 G C -0.572 174.215 174.900 -0.189 0.000 0.986 9 G CA -0.175 44.880 45.100 -0.074 0.000 0.651 9 G HN 0.122 8.343 8.290 -0.114 0.000 0.523 10 L N 1.102 122.105 121.223 -0.367 0.000 2.600 10 L HA -0.079 3.531 4.340 -1.217 0.000 0.278 10 L C -1.767 175.121 176.870 0.031 0.000 1.139 10 L CA -0.054 54.509 54.840 -0.462 0.000 0.933 10 L CB -0.623 41.237 42.059 -0.332 0.000 1.266 10 L HN 0.071 7.992 8.230 -0.287 0.136 0.471 11 D N 8.124 128.684 120.400 0.266 0.000 2.396 11 D HA 0.160 4.999 4.640 0.199 -0.080 0.225 11 D C 0.667 177.132 176.300 0.275 0.000 1.121 11 D CA -1.325 52.827 54.000 0.253 0.000 0.853 11 D CB 1.371 42.309 40.800 0.230 0.000 1.043 11 D HN 0.278 8.941 8.370 0.497 0.005 0.500 12 I N 8.237 128.969 120.570 0.270 0.000 2.399 12 I HA -0.475 3.848 4.170 0.255 0.000 0.254 12 I C 0.921 177.083 176.117 0.076 0.000 1.146 12 I CA 2.248 63.671 61.300 0.206 0.000 1.412 12 I CB 0.400 38.497 38.000 0.161 0.000 1.076 12 I HN 0.317 8.718 8.210 0.317 0.000 0.432 13 Q N -2.205 117.633 119.800 0.065 0.000 2.368 13 Q HA -0.346 3.969 4.340 -0.041 0.000 0.210 13 Q C 1.982 177.961 176.000 -0.035 0.000 0.982 13 Q CA 2.983 58.784 55.803 -0.003 0.000 0.884 13 Q CB -0.720 28.030 28.738 0.021 0.000 0.933 13 Q HN 0.469 8.760 8.270 0.110 0.045 0.460 14 K N -2.740 117.661 120.400 0.002 0.000 2.418 14 K HA -0.076 4.172 4.320 -0.121 0.000 0.195 14 K C 1.142 177.650 176.600 -0.152 0.000 1.035 14 K CA 0.768 56.998 56.287 -0.095 0.000 1.003 14 K CB 0.311 32.734 32.500 -0.128 0.000 0.793 14 K HN 0.457 8.551 8.250 0.092 0.211 0.494 15 V N -5.634 114.201 119.914 -0.132 0.000 3.214 15 V HA 0.125 3.999 4.120 -0.408 0.000 0.330 15 V C -1.085 174.660 176.094 -0.581 0.000 1.403 15 V CA -2.118 59.974 62.300 -0.347 0.000 1.143 15 V CB 0.697 32.535 31.823 0.025 0.000 1.098 15 V HN -0.260 7.701 8.190 -0.052 0.198 0.463 16 A N 0.585 123.190 122.820 -0.359 0.000 2.454 16 A HA 0.060 4.164 4.320 -0.360 0.000 0.260 16 A C 0.240 177.601 177.584 -0.372 0.000 1.106 16 A CA 1.008 52.839 52.037 -0.342 0.000 0.780 16 A CB -0.251 18.629 19.000 -0.201 0.000 1.044 16 A HN -0.885 7.052 8.150 -0.243 0.067 0.498 17 G N 3.608 112.163 108.800 -0.408 0.000 2.313 17 G HA2 -0.197 3.812 3.960 -0.246 0.000 0.215 17 G HA3 -0.197 3.608 3.960 -0.259 0.000 0.215 17 G C -0.932 173.736 174.900 -0.386 0.000 1.023 17 G CA 0.261 45.170 45.100 -0.319 0.000 0.626 17 G HN 0.361 8.394 8.290 -0.428 0.000 0.503 18 T N 3.697 117.919 114.554 -0.552 0.000 2.779 18 T HA 0.500 4.720 4.350 -0.453 -0.142 0.280 18 T C -1.189 173.162 174.700 -0.582 0.000 0.987 18 T CA 0.354 62.136 62.100 -0.529 0.000 0.966 18 T CB 1.839 70.481 68.868 -0.377 0.000 0.933 18 T HN -0.626 7.213 8.240 -0.669 0.000 0.442 19 W N 5.873 126.903 121.300 -0.450 0.000 3.042 19 W HA 0.067 4.614 4.660 -0.187 0.000 0.337 19 W C -2.259 174.050 176.519 -0.350 0.000 1.086 19 W CA -1.152 56.025 57.345 -0.280 0.000 1.236 19 W CB 4.144 33.519 29.460 -0.143 0.000 1.381 19 W HN 0.159 8.074 8.180 -0.440 0.000 0.472 20 Y N 2.701 123.242 120.300 0.402 0.000 2.335 20 Y HA 0.233 4.897 4.550 0.191 0.000 0.338 20 Y C 0.037 176.024 175.900 0.145 0.000 0.977 20 Y CA -1.194 57.032 58.100 0.210 0.000 1.114 20 Y CB 3.030 41.582 38.460 0.153 0.000 1.182 20 Y HN -0.159 8.539 8.280 0.562 -0.081 0.463 21 S N 5.648 121.529 115.700 0.301 0.000 2.485 21 S HA 0.154 4.844 4.470 0.128 -0.143 0.312 21 S C -0.453 174.216 174.600 0.115 0.000 1.102 21 S CA 0.230 58.555 58.200 0.207 0.000 1.066 21 S CB -0.081 63.336 63.200 0.362 0.000 1.102 21 S HN 0.571 9.088 8.310 0.345 0.000 0.519 22 L N 5.237 126.461 121.223 0.001 0.000 2.141 22 L HA -0.241 4.075 4.340 -0.040 0.000 0.209 22 L C -1.690 175.077 176.870 -0.173 0.000 1.094 22 L CA 1.539 56.315 54.840 -0.107 0.000 0.763 22 L CB 0.958 42.888 42.059 -0.215 0.000 0.908 22 L HN -0.109 8.118 8.230 -0.005 0.000 0.437 23 A N -7.730 114.944 122.820 -0.245 0.000 2.594 23 A HA 0.248 4.675 4.320 0.120 -0.035 0.296 23 A C -2.918 174.740 177.584 0.123 0.000 1.056 23 A CA -0.259 51.712 52.037 -0.110 0.000 0.693 23 A CB 2.668 21.350 19.000 -0.529 0.000 1.278 23 A HN -0.836 7.174 8.150 -0.225 0.005 0.408 24 M N -0.509 119.240 119.600 0.248 0.000 2.395 24 M HA 0.846 5.615 4.480 0.247 -0.141 0.307 24 M C -2.107 174.319 176.300 0.210 0.000 1.091 24 M CA -2.048 53.382 55.300 0.216 0.000 0.919 24 M CB 3.188 35.850 32.600 0.103 0.000 1.662 24 M HN -0.294 8.162 8.290 0.276 0.000 0.440 25 A N 0.277 123.197 122.820 0.167 0.000 2.594 25 A HA 0.415 4.795 4.320 0.101 0.000 0.291 25 A C -2.869 174.733 177.584 0.029 0.000 1.105 25 A CA -1.161 50.937 52.037 0.102 0.000 0.694 25 A CB 3.940 23.006 19.000 0.112 0.000 1.291 25 A HN 0.456 8.699 8.150 0.154 0.000 0.410 26 A N -2.534 120.297 122.820 0.018 0.000 2.374 26 A HA 0.563 4.875 4.320 -0.014 0.000 0.317 26 A C -0.478 177.117 177.584 0.018 0.000 1.094 26 A CA -1.845 50.195 52.037 0.005 0.000 0.765 26 A CB 3.135 22.142 19.000 0.012 0.000 1.268 26 A HN 0.144 8.312 8.150 0.030 0.000 0.438 27 S N 0.333 116.044 115.700 0.018 0.000 2.402 27 S HA -0.209 4.270 4.470 0.015 0.000 0.229 27 S C -0.480 174.244 174.600 0.208 0.000 1.021 27 S CA 2.461 60.702 58.200 0.068 0.000 0.974 27 S CB 0.814 64.037 63.200 0.038 0.000 0.800 27 S HN 0.313 8.623 8.310 -0.001 0.000 0.484 28 D N -1.648 118.814 120.400 0.103 0.000 2.863 28 D HA 0.314 4.999 4.640 0.075 0.000 0.245 28 D C -0.429 175.890 176.300 0.032 0.000 1.211 28 D CA -1.966 52.070 54.000 0.060 0.000 0.888 28 D CB 3.109 43.910 40.800 0.002 0.000 1.483 28 D HN -0.738 7.664 8.370 0.054 0.000 0.533 29 I N 4.207 124.794 120.570 0.029 0.000 2.830 29 I HA -0.533 3.654 4.170 0.028 0.000 0.271 29 I C -0.135 175.983 176.117 0.001 0.000 1.231 29 I CA 2.403 63.713 61.300 0.016 0.000 1.444 29 I CB -0.191 37.810 38.000 0.002 0.000 1.122 29 I HN 0.603 8.832 8.210 0.030 0.000 0.477 30 S N -1.407 114.289 115.700 -0.006 0.000 2.395 30 S HA -0.171 4.294 4.470 -0.010 0.000 0.225 30 S C 1.617 176.212 174.600 -0.008 0.000 1.027 30 S CA 2.625 60.819 58.200 -0.010 0.000 0.965 30 S CB 0.194 63.384 63.200 -0.016 0.000 0.812 30 S HN -0.134 8.018 8.310 -0.007 0.154 0.482 31 L N -4.490 116.728 121.223 -0.007 0.000 2.418 31 L HA 0.227 4.557 4.340 -0.016 0.000 0.218 31 L C -0.351 176.512 176.870 -0.011 0.000 1.125 31 L CA 1.521 56.353 54.840 -0.014 0.000 0.835 31 L CB -0.219 41.828 42.059 -0.020 0.000 0.953 31 L HN -0.001 8.227 8.230 -0.003 0.000 0.454 32 L N -4.485 116.736 121.223 -0.002 0.000 2.766 32 L HA 0.115 4.452 4.340 -0.005 0.000 0.242 32 L C -0.907 175.965 176.870 0.003 0.000 1.136 32 L CA -0.887 53.954 54.840 0.002 0.000 0.933 32 L CB 0.343 42.410 42.059 0.013 0.000 1.241 32 L HN -0.918 7.218 8.230 0.002 0.095 0.522 33 D N 0.026 120.427 120.400 0.002 0.000 2.533 33 D HA -0.170 4.456 4.640 0.004 0.016 0.236 33 D C -0.644 175.661 176.300 0.008 0.000 1.137 33 D CA 1.890 55.892 54.000 0.003 0.000 0.867 33 D CB 0.870 41.670 40.800 0.000 0.000 1.170 33 D HN -0.812 7.340 8.370 -0.001 0.218 0.474 34 A N 4.920 127.747 122.820 0.012 0.000 2.433 34 A HA -0.153 4.180 4.320 0.023 0.000 0.685 34 A C 0.152 177.750 177.584 0.022 0.000 0.138 34 A CA -0.263 51.787 52.037 0.021 0.000 0.029 34 A CB -0.412 18.602 19.000 0.025 0.000 3.971 34 A HN 0.082 8.238 8.150 0.010 0.000 0.548 35 Q N 0.325 120.143 119.800 0.030 0.000 2.197 35 Q HA -0.392 3.951 4.340 0.006 0.000 0.211 35 Q C 0.048 176.048 176.000 0.000 0.000 0.993 35 Q CA 2.828 58.642 55.803 0.020 0.000 0.883 35 Q CB 0.120 28.888 28.738 0.049 0.000 0.916 35 Q HN 0.530 8.822 8.270 0.036 0.000 0.418 36 S N -6.555 109.169 115.700 0.040 0.000 2.511 36 S HA -0.005 4.434 4.470 -0.052 0.000 0.214 36 S C -1.117 173.489 174.600 0.011 0.000 0.997 36 S CA -0.460 57.761 58.200 0.035 0.000 0.908 36 S CB 0.442 63.762 63.200 0.200 0.000 0.803 36 S HN -0.290 8.045 8.310 0.066 0.015 0.504 37 A N 2.406 125.235 122.820 0.014 0.000 2.447 37 A HA -0.267 4.302 4.320 0.004 -0.247 0.686 37 A C -1.085 176.495 177.584 -0.007 0.000 0.169 37 A CA 0.254 52.291 52.037 -0.001 0.000 0.110 37 A CB -1.295 17.698 19.000 -0.013 0.000 3.968 37 A HN -0.797 7.230 8.150 0.025 0.138 0.548 38 P HA -0.067 4.350 4.420 -0.005 0.000 0.219 38 P C -0.423 176.858 177.300 -0.032 0.000 1.154 38 P CA 1.807 64.899 63.100 -0.013 0.000 0.826 38 P CB 0.616 32.310 31.700 -0.009 0.000 0.795 39 L N -3.190 118.009 121.223 -0.041 0.000 2.912 39 L HA 0.296 4.600 4.340 -0.060 0.000 0.240 39 L C -1.578 175.245 176.870 -0.079 0.000 1.262 39 L CA -1.355 53.449 54.840 -0.061 0.000 1.058 39 L CB -0.652 41.369 42.059 -0.062 0.000 1.383 39 L HN -0.633 7.578 8.230 -0.033 0.000 0.512 40 R N 2.594 123.034 120.500 -0.099 0.000 2.860 40 R HA 0.122 4.396 4.340 -0.111 0.000 0.282 40 R C -2.065 174.031 176.300 -0.339 0.000 1.408 40 R CA -1.208 54.801 56.100 -0.151 0.000 1.636 40 R CB -1.059 29.182 30.300 -0.099 0.000 1.187 40 R HN -0.665 7.477 8.270 -0.088 0.076 0.611 41 V N -2.100 117.626 119.914 -0.315 0.000 2.815 41 V HA 0.365 4.090 4.120 -0.658 0.000 0.314 41 V C -1.983 173.857 176.094 -0.423 0.000 1.064 41 V CA -3.491 58.542 62.300 -0.446 0.000 0.952 41 V CB 2.440 34.165 31.823 -0.163 0.000 1.020 41 V HN -0.693 7.387 8.190 -0.183 0.000 0.439 42 Y N 0.573 120.896 120.300 0.038 0.000 2.323 42 Y HA 0.076 4.656 4.550 0.050 0.000 0.331 42 Y C -0.265 175.686 175.900 0.084 0.000 1.092 42 Y CA -1.996 56.134 58.100 0.049 0.000 1.150 42 Y CB 0.849 39.316 38.460 0.011 0.000 1.200 42 Y HN -0.488 7.454 8.280 -0.562 0.000 0.472 43 V N 2.203 122.260 119.914 0.238 0.000 2.498 43 V HA -0.085 4.131 4.120 0.160 0.000 0.279 43 V C -0.932 175.242 176.094 0.132 0.000 1.048 43 V CA 0.147 62.563 62.300 0.193 0.000 0.967 43 V CB 0.205 32.185 31.823 0.261 0.000 0.988 43 V HN -0.160 8.180 8.190 0.249 0.000 0.473 44 E N 7.366 127.619 120.200 0.088 0.000 2.127 44 E HA 0.077 4.439 4.350 0.021 0.000 0.191 44 E C -0.124 176.446 176.600 -0.051 0.000 0.964 44 E CA 0.516 56.932 56.400 0.026 0.000 0.832 44 E CB 1.618 31.350 29.700 0.053 0.000 0.790 44 E HN 0.292 8.709 8.360 0.095 0.000 0.465 45 E N -3.563 116.620 120.200 -0.029 0.000 2.363 45 E HA 0.354 4.801 4.350 -0.151 -0.187 0.281 45 E C -2.366 174.191 176.600 -0.071 0.000 0.953 45 E CA -0.675 55.674 56.400 -0.085 0.000 0.778 45 E CB 3.707 33.367 29.700 -0.066 0.000 1.220 45 E HN -0.714 7.654 8.360 0.014 0.000 0.431 46 L N 2.680 123.817 121.223 -0.144 0.000 2.317 46 L HA 0.196 4.497 4.340 -0.064 0.000 0.281 46 L C -1.273 175.520 176.870 -0.129 0.000 1.024 46 L CA 0.027 54.788 54.840 -0.132 0.000 0.810 46 L CB 1.688 43.595 42.059 -0.253 0.000 1.240 46 L HN -0.248 7.736 8.230 -0.215 0.118 0.427 47 K N 3.210 123.554 120.400 -0.093 0.000 2.530 47 K HA 0.489 4.754 4.320 -0.093 0.000 0.230 47 K C -2.581 173.970 176.600 -0.082 0.000 1.002 47 K CA -4.480 51.758 56.287 -0.083 0.000 1.014 47 K CB -0.358 32.107 32.500 -0.057 0.000 1.286 47 K HN 0.902 8.976 8.250 -0.076 0.130 0.480 48 P HA 0.059 4.419 4.420 -0.100 0.000 0.271 48 P C -0.428 176.834 177.300 -0.063 0.000 1.233 48 P CA -0.387 62.660 63.100 -0.088 0.000 0.764 48 P CB 0.162 31.806 31.700 -0.092 0.000 0.825 49 T N 2.604 117.125 114.554 -0.056 0.000 2.636 49 T HA -0.167 4.163 4.350 -0.034 0.000 0.348 49 T C 0.277 174.959 174.700 -0.031 0.000 1.076 49 T CA -0.966 61.111 62.100 -0.037 0.000 1.064 49 T CB -0.583 68.267 68.868 -0.029 0.000 0.995 49 T HN -0.257 8.003 8.240 -0.067 -0.060 0.547 50 P HA -0.185 4.222 4.420 -0.022 0.000 0.221 50 P C -0.697 176.594 177.300 -0.014 0.000 1.141 50 P CA 1.492 64.582 63.100 -0.018 0.000 0.794 50 P CB 0.171 31.863 31.700 -0.012 0.000 0.764 51 E N -7.787 112.407 120.200 -0.011 0.000 1.969 51 E HA -0.107 4.240 4.350 -0.004 0.000 0.227 51 E C -0.417 176.190 176.600 0.012 0.000 0.570 51 E CA 0.155 56.554 56.400 -0.001 0.000 0.987 51 E CB -0.312 29.390 29.700 0.003 0.000 4.355 51 E HN -0.436 7.843 8.360 -0.014 0.073 0.518 52 G N 0.279 109.085 108.800 0.010 0.000 2.408 52 G HA2 0.070 4.049 3.960 0.032 0.000 0.213 52 G HA3 0.070 4.042 3.960 0.020 0.000 0.213 52 G C -0.593 174.326 174.900 0.031 0.000 1.177 52 G CA 1.071 46.186 45.100 0.024 0.000 0.802 52 G HN -0.229 8.062 8.290 0.001 0.000 0.533 53 D N -2.580 117.823 120.400 0.004 0.000 2.732 53 D HA 0.280 4.922 4.640 0.004 0.000 0.292 53 D C -2.044 174.203 176.300 -0.087 0.000 1.135 53 D CA -1.142 52.843 54.000 -0.025 0.000 1.071 53 D CB 3.810 44.601 40.800 -0.015 0.000 1.457 53 D HN -0.038 8.328 8.370 -0.007 0.000 0.547 54 L N -0.855 120.257 121.223 -0.184 0.000 2.343 54 L HA 0.353 4.699 4.340 -0.122 -0.080 0.278 54 L C -2.380 174.396 176.870 -0.156 0.000 0.996 54 L CA -0.441 54.290 54.840 -0.181 0.000 0.831 54 L CB 2.930 44.831 42.059 -0.264 0.000 1.232 54 L HN 0.038 8.107 8.230 -0.268 0.000 0.413 55 E N 8.028 128.171 120.200 -0.096 0.000 2.046 55 E HA 0.495 4.986 4.350 -0.059 -0.177 0.279 55 E C -1.550 175.020 176.600 -0.050 0.000 0.989 55 E CA -1.497 54.866 56.400 -0.062 0.000 0.798 55 E CB 1.735 31.409 29.700 -0.042 0.000 1.086 55 E HN 0.139 8.528 8.360 -0.085 -0.080 0.399 56 I N 6.679 127.232 120.570 -0.027 0.000 2.433 56 I HA 0.386 4.614 4.170 -0.020 -0.070 0.292 56 I C -2.832 173.304 176.117 0.033 0.000 1.001 56 I CA -1.424 59.878 61.300 0.003 0.000 1.119 56 I CB 2.899 40.926 38.000 0.044 0.000 1.289 56 I HN -0.132 8.064 8.210 -0.024 0.000 0.438 57 L N 7.042 128.281 121.223 0.026 0.000 2.344 57 L HA 0.567 5.062 4.340 0.037 -0.133 0.272 57 L C -1.181 175.721 176.870 0.054 0.000 1.035 57 L CA -1.268 53.592 54.840 0.034 0.000 0.807 57 L CB 2.452 44.520 42.059 0.016 0.000 1.237 57 L HN -0.035 8.201 8.230 0.009 0.000 0.442 58 L N -5.089 116.169 121.223 0.057 0.000 2.322 58 L HA 0.565 5.029 4.340 0.080 -0.076 0.252 58 L C -1.835 175.068 176.870 0.055 0.000 1.055 58 L CA -2.093 52.790 54.840 0.072 0.000 0.849 58 L CB 1.601 43.715 42.059 0.092 0.000 1.446 58 L HN -0.448 7.810 8.230 0.047 0.000 0.416 59 Q N -2.110 117.733 119.800 0.072 0.000 2.230 59 Q HA 0.245 4.613 4.340 0.047 0.000 0.253 59 Q C -1.231 174.785 176.000 0.027 0.000 0.919 59 Q CA -0.509 55.334 55.803 0.067 0.000 0.908 59 Q CB 2.270 31.082 28.738 0.125 0.000 1.245 59 Q HN -0.082 8.249 8.270 0.102 0.000 0.437 60 K N 1.032 121.443 120.400 0.019 0.000 2.378 60 K HA 0.351 4.629 4.320 -0.070 0.000 0.252 60 K C -1.990 174.652 176.600 0.071 0.000 0.931 60 K CA -1.456 54.831 56.287 0.001 0.000 0.794 60 K CB 3.694 36.191 32.500 -0.005 0.000 1.181 60 K HN 0.026 8.289 8.250 0.022 0.000 0.425 61 W N 7.668 128.913 121.300 -0.091 0.000 2.335 61 W HA 0.086 4.744 4.660 -0.004 0.000 0.306 61 W C -1.920 174.587 176.519 -0.020 0.000 1.216 61 W CA -0.014 57.313 57.345 -0.031 0.000 1.237 61 W CB 0.810 30.259 29.460 -0.018 0.000 1.243 61 W HN 0.730 9.004 8.180 0.156 0.000 0.493 62 E N 5.853 125.988 120.200 -0.108 0.000 2.256 62 E HA 0.310 4.758 4.350 0.162 0.000 0.267 62 E C -0.718 175.856 176.600 -0.043 0.000 0.892 62 E CA -2.668 53.744 56.400 0.020 0.000 0.775 62 E CB 3.277 32.960 29.700 -0.029 0.000 1.207 62 E HN -0.250 7.846 8.360 -0.440 0.000 0.420 63 N N 1.442 120.209 118.700 0.112 0.000 2.249 63 N HA -0.383 4.509 4.740 0.254 0.000 0.201 63 N C -0.175 175.341 175.510 0.011 0.000 0.970 63 N CA 2.932 56.058 53.050 0.127 0.000 0.925 63 N CB 0.316 38.855 38.487 0.088 0.000 1.046 63 N HN 0.407 8.872 8.380 0.140 0.000 0.526 64 D N -4.963 115.389 120.400 -0.080 0.000 2.292 64 D HA 0.053 4.604 4.640 -0.149 0.000 0.322 64 D C -1.080 175.121 176.300 -0.165 0.000 1.087 64 D CA 0.180 54.108 54.000 -0.120 0.000 0.857 64 D CB 0.897 41.671 40.800 -0.043 0.000 1.445 64 D HN -0.203 8.085 8.370 -0.067 0.042 0.528 65 E N -0.852 119.261 120.200 -0.144 0.000 2.267 65 E HA 0.171 4.458 4.350 -0.106 0.000 0.258 65 E C -1.261 175.239 176.600 -0.167 0.000 1.074 65 E CA -1.085 55.241 56.400 -0.123 0.000 0.915 65 E CB 2.368 32.029 29.700 -0.066 0.000 1.186 65 E HN -0.232 7.998 8.360 -0.113 0.063 0.439 66 C N 2.442 121.675 119.300 -0.111 0.000 2.242 66 C HA 0.510 5.088 4.460 -0.109 -0.183 0.317 66 C C -0.738 174.228 174.990 -0.040 0.000 1.087 66 C CA -2.034 56.933 59.018 -0.085 0.000 1.535 66 C CB 0.118 27.819 27.740 -0.066 0.000 1.893 66 C HN 0.278 8.459 8.230 -0.083 0.000 0.426 67 A N 7.320 130.124 122.820 -0.028 0.000 2.322 67 A HA 0.167 4.480 4.320 -0.012 0.000 0.269 67 A C -2.256 175.327 177.584 -0.002 0.000 1.094 67 A CA -0.510 51.520 52.037 -0.011 0.000 0.807 67 A CB 1.918 20.916 19.000 -0.003 0.000 1.047 67 A HN -0.098 8.033 8.150 -0.032 0.000 0.487 68 Q N -0.590 119.211 119.800 0.002 0.000 2.342 68 Q HA 0.250 4.699 4.340 0.010 -0.102 0.267 68 Q C -0.727 175.279 176.000 0.010 0.000 1.038 68 Q CA -1.077 54.730 55.803 0.008 0.000 0.832 68 Q CB 3.430 32.174 28.738 0.009 0.000 1.323 68 Q HN 0.155 8.425 8.270 0.000 0.000 0.448 69 K N 2.875 123.283 120.400 0.015 0.000 2.156 69 K HA 0.310 4.638 4.320 0.013 0.000 0.250 69 K C -1.488 175.128 176.600 0.027 0.000 0.955 69 K CA -2.361 53.936 56.287 0.018 0.000 0.855 69 K CB 2.048 34.556 32.500 0.015 0.000 1.101 69 K HN -0.118 8.143 8.250 0.018 0.000 0.434 70 K N 1.742 122.158 120.400 0.028 0.000 2.235 70 K HA 0.130 4.466 4.320 0.028 0.000 0.266 70 K C -0.709 175.918 176.600 0.045 0.000 0.980 70 K CA -0.428 55.877 56.287 0.030 0.000 0.849 70 K CB 0.738 33.252 32.500 0.023 0.000 1.098 70 K HN 0.239 8.503 8.250 0.023 0.000 0.445 71 I N 6.957 127.558 120.570 0.051 0.000 2.390 71 I HA 0.188 4.407 4.170 0.082 0.000 0.283 71 I C -2.212 173.922 176.117 0.028 0.000 1.016 71 I CA -0.769 60.572 61.300 0.069 0.000 1.151 71 I CB 1.502 39.571 38.000 0.114 0.000 1.293 71 I HN -0.131 8.103 8.210 0.041 0.000 0.458 72 I N 8.222 128.811 120.570 0.032 0.000 2.328 72 I HA 0.178 4.334 4.170 -0.023 0.000 0.287 72 I C -2.250 173.878 176.117 0.018 0.000 1.012 72 I CA -2.088 59.216 61.300 0.007 0.000 1.195 72 I CB 0.945 38.959 38.000 0.023 0.000 1.350 72 I HN 0.578 8.820 8.210 0.053 0.000 0.464 73 A N 7.950 130.719 122.820 -0.085 0.000 2.409 73 A HA 0.447 5.038 4.320 0.212 -0.144 0.300 73 A C -1.946 175.661 177.584 0.038 0.000 1.273 73 A CA -1.559 50.439 52.037 -0.065 0.000 0.774 73 A CB 2.191 20.878 19.000 -0.521 0.000 1.144 73 A HN -0.021 8.032 8.150 -0.161 0.000 0.472 74 E N 3.812 124.250 120.200 0.396 0.000 2.155 74 E HA 0.254 4.918 4.350 0.524 0.000 0.264 74 E C -1.507 175.342 176.600 0.415 0.000 0.886 74 E CA -1.448 55.224 56.400 0.454 0.000 0.752 74 E CB 1.985 31.800 29.700 0.193 0.000 1.133 74 E HN -0.277 8.333 8.360 0.321 -0.057 0.414 75 K N 6.905 127.507 120.400 0.337 0.000 2.262 75 K HA 0.225 4.485 4.320 0.023 0.074 0.282 75 K C -0.009 176.632 176.600 0.067 0.000 1.066 75 K CA -1.322 54.978 56.287 0.021 0.000 0.901 75 K CB 0.095 32.458 32.500 -0.229 0.000 1.089 75 K HN 0.422 8.989 8.250 0.528 0.000 0.476 76 T N 6.380 120.967 114.554 0.055 0.000 4.020 76 T HA -0.497 3.880 4.350 0.045 0.000 0.128 76 T C -0.108 174.633 174.700 0.068 0.000 1.679 76 T CA 2.487 64.615 62.100 0.047 0.000 0.878 76 T CB -0.933 67.947 68.868 0.019 0.000 1.020 76 T HN 0.224 8.494 8.240 0.049 0.000 0.391 77 K N -0.162 120.270 120.400 0.053 0.000 2.304 77 K HA -0.287 4.064 4.320 0.052 0.000 0.204 77 K C 0.035 176.692 176.600 0.094 0.000 1.044 77 K CA 1.635 57.958 56.287 0.059 0.000 0.932 77 K CB -0.018 32.507 32.500 0.042 0.000 0.735 77 K HN 0.059 8.331 8.250 0.037 0.000 0.468 78 I N -4.738 115.912 120.570 0.133 0.000 6.895 78 I HA -0.312 4.217 4.170 0.375 -0.134 0.126 78 I C -3.004 173.267 176.117 0.256 0.000 1.832 78 I CA 0.165 61.625 61.300 0.266 0.000 2.037 78 I CB -0.766 37.370 38.000 0.227 0.000 3.561 78 I HN 0.417 8.503 8.210 0.103 0.186 0.169 79 P HA 0.338 4.863 4.420 0.174 0.000 0.204 79 P C -1.432 176.004 177.300 0.227 0.000 1.007 79 P CA 0.664 63.863 63.100 0.165 0.000 1.065 79 P CB 1.940 33.657 31.700 0.027 0.000 0.823 80 A N -2.788 119.934 122.820 -0.164 0.000 2.699 80 A HA 0.267 4.723 4.320 0.226 0.000 0.242 80 A C -1.950 174.918 177.584 -1.193 0.000 1.142 80 A CA 0.998 52.829 52.037 -0.343 0.000 1.008 80 A CB 1.353 20.297 19.000 -0.093 0.000 1.232 80 A HN 0.177 8.146 8.150 -0.301 0.000 0.574 81 V N -1.242 117.733 119.914 -1.565 0.000 2.540 81 V HA 1.111 5.143 4.120 -0.693 -0.327 0.302 81 V C -1.686 173.752 176.094 -1.093 0.000 1.035 81 V CA -1.719 59.984 62.300 -0.995 0.000 0.873 81 V CB 2.570 34.148 31.823 -0.409 0.000 0.992 81 V HN -0.599 6.812 8.190 -1.299 0.000 0.428 82 F N 4.636 124.640 119.950 0.091 0.000 2.601 82 F HA 0.308 5.023 4.527 0.066 -0.149 0.309 82 F C -1.752 174.088 175.800 0.067 0.000 1.089 82 F CA -2.028 56.022 58.000 0.082 0.000 0.940 82 F CB 4.110 43.180 39.000 0.116 0.000 1.273 82 F HN 0.283 8.488 8.300 -0.104 0.032 0.450 83 K N 1.267 121.813 120.400 0.245 0.000 2.183 83 K HA 0.272 4.794 4.320 0.129 -0.125 0.274 83 K C -1.077 175.615 176.600 0.154 0.000 1.009 83 K CA -0.673 55.704 56.287 0.151 0.000 0.888 83 K CB 1.468 34.027 32.500 0.098 0.000 1.078 83 K HN 0.187 8.591 8.250 0.257 0.000 0.459 84 I N -0.070 120.575 120.570 0.125 0.000 2.441 84 I HA 0.579 5.000 4.170 0.094 -0.194 0.295 84 I C -1.624 174.532 176.117 0.066 0.000 0.994 84 I CA -2.034 59.325 61.300 0.098 0.000 1.144 84 I CB 3.779 41.843 38.000 0.106 0.000 1.314 84 I HN 0.084 8.277 8.210 0.107 0.081 0.445 85 D N 6.747 127.177 120.400 0.051 0.000 2.795 85 D HA 0.240 5.194 4.640 0.036 -0.293 0.335 85 D C -1.855 174.462 176.300 0.028 0.000 1.262 85 D CA -1.728 52.294 54.000 0.038 0.000 0.885 85 D CB 0.166 40.989 40.800 0.039 0.000 1.047 85 D HN 0.212 8.613 8.370 0.051 0.000 0.500 86 A N -0.326 122.510 122.820 0.026 0.000 2.540 86 A HA 0.128 4.458 4.320 0.016 0.000 0.297 86 A C -1.662 175.931 177.584 0.015 0.000 1.056 86 A CA -0.291 51.757 52.037 0.019 0.000 0.700 86 A CB 2.126 21.139 19.000 0.021 0.000 1.280 86 A HN -0.819 7.295 8.150 0.030 0.054 0.398 87 L N -1.775 119.454 121.223 0.010 0.000 3.598 87 L HA -0.438 3.905 4.340 0.005 0.000 0.422 87 L C -1.600 175.271 176.870 0.002 0.000 1.262 87 L CA 0.205 55.048 54.840 0.006 0.000 0.889 87 L CB -1.492 40.570 42.059 0.005 0.000 1.857 87 L HN 0.375 8.611 8.230 0.010 0.000 0.858 88 N N -7.693 111.010 118.700 0.004 0.000 2.818 88 N HA -0.331 4.411 4.740 0.002 0.000 0.250 88 N C -1.536 173.974 175.510 0.000 0.000 1.108 88 N CA 1.099 54.150 53.050 0.001 0.000 0.745 88 N CB -0.906 37.579 38.487 -0.004 0.000 1.104 88 N HN 0.253 8.637 8.380 0.006 0.000 0.557 89 E N -3.217 116.988 120.200 0.008 0.000 2.227 89 E HA 0.163 4.515 4.350 0.003 0.000 0.268 89 E C -1.376 175.239 176.600 0.026 0.000 0.907 89 E CA -1.159 55.248 56.400 0.013 0.000 0.786 89 E CB 2.180 31.890 29.700 0.016 0.000 1.191 89 E HN -0.440 7.898 8.360 0.011 0.029 0.411 90 N N 0.085 118.804 118.700 0.032 0.000 1.850 90 N HA 0.156 5.083 4.740 0.049 -0.157 0.230 90 N C -0.605 174.937 175.510 0.054 0.000 1.419 90 N CA 0.430 53.505 53.050 0.041 0.000 0.762 90 N CB 3.238 41.740 38.487 0.025 0.000 1.047 90 N HN 0.125 8.520 8.380 0.026 0.000 0.503 91 K N -0.091 120.339 120.400 0.051 0.000 2.561 91 K HA 0.352 4.801 4.320 0.075 -0.084 0.254 91 K C -2.867 173.767 176.600 0.056 0.000 0.942 91 K CA -0.167 56.151 56.287 0.052 0.000 0.818 91 K CB 4.234 36.744 32.500 0.016 0.000 1.306 91 K HN -0.755 7.519 8.250 0.039 0.000 0.435 92 V N 2.368 122.346 119.914 0.106 0.000 2.680 92 V HA 0.715 5.020 4.120 0.031 -0.166 0.309 92 V C -1.550 174.605 176.094 0.102 0.000 1.052 92 V CA -3.191 59.195 62.300 0.142 0.000 0.908 92 V CB 2.976 35.046 31.823 0.411 0.000 1.001 92 V HN 0.874 9.118 8.190 0.121 0.018 0.431 93 L N 4.941 126.220 121.223 0.093 0.000 2.318 93 L HA 0.348 4.672 4.340 -0.027 0.000 0.277 93 L C -1.140 175.849 176.870 0.197 0.000 1.008 93 L CA -0.701 54.175 54.840 0.061 0.000 0.846 93 L CB 0.529 42.596 42.059 0.013 0.000 1.220 93 L HN -0.146 8.111 8.230 0.044 0.000 0.423 94 V N 4.167 124.198 119.914 0.195 0.000 2.353 94 V HA 0.195 4.742 4.120 0.399 -0.187 0.264 94 V C 0.190 176.362 176.094 0.129 0.000 1.049 94 V CA -0.995 61.458 62.300 0.254 0.000 0.896 94 V CB -1.122 30.852 31.823 0.251 0.000 1.025 94 V HN 0.561 8.782 8.190 0.052 0.000 0.475 95 L N 8.094 129.403 121.223 0.144 0.000 2.270 95 L HA -0.103 4.326 4.340 0.055 -0.056 0.210 95 L C -0.557 176.374 176.870 0.102 0.000 1.104 95 L CA 2.233 57.133 54.840 0.100 0.000 0.804 95 L CB 0.503 42.632 42.059 0.118 0.000 0.937 95 L HN 1.236 9.470 8.230 0.197 0.114 0.450 96 D N -4.421 116.058 120.400 0.131 0.000 2.622 96 D HA 0.148 4.798 4.640 0.017 0.000 0.255 96 D C -2.471 173.857 176.300 0.046 0.000 1.246 96 D CA -0.809 53.224 54.000 0.055 0.000 0.795 96 D CB 2.543 43.418 40.800 0.125 0.000 1.369 96 D HN -0.957 7.568 8.370 0.162 -0.057 0.425 97 T N 1.396 115.975 114.554 0.041 0.000 4.232 97 T HA -0.001 4.625 4.350 0.144 -0.190 0.407 97 T C -1.007 173.812 174.700 0.199 0.000 0.981 97 T CA 0.388 62.603 62.100 0.193 0.000 1.020 97 T CB 0.603 69.681 68.868 0.350 0.000 1.238 97 T HN 0.227 8.471 8.240 0.007 0.000 0.443 98 D N 4.734 125.178 120.400 0.073 0.000 3.028 98 D HA -0.381 4.231 4.640 -0.046 0.000 0.211 98 D C -0.875 175.280 176.300 -0.240 0.000 1.136 98 D CA 2.044 55.998 54.000 -0.078 0.000 0.987 98 D CB -1.155 39.572 40.800 -0.122 0.000 1.128 98 D HN 0.118 8.536 8.370 0.080 0.000 0.406 99 Y N -2.451 117.795 120.300 -0.088 0.000 2.503 99 Y HA -0.056 4.476 4.550 -0.029 0.000 0.278 99 Y C 0.923 176.765 175.900 -0.096 0.000 1.111 99 Y CA 1.806 59.865 58.100 -0.067 0.000 1.270 99 Y CB 0.954 39.382 38.460 -0.055 0.000 1.063 99 Y HN -0.220 7.977 8.280 0.085 0.134 0.548 100 K N -4.120 116.214 120.400 -0.111 0.000 2.462 100 K HA 0.176 4.504 4.320 0.013 0.000 0.201 100 K C 0.086 176.642 176.600 -0.073 0.000 1.268 100 K CA 0.324 56.526 56.287 -0.141 0.000 0.933 100 K CB 2.779 35.011 32.500 -0.447 0.000 1.162 100 K HN -0.120 7.976 8.250 -0.199 0.034 0.527 101 K N -7.396 112.922 120.400 -0.137 0.000 3.261 101 K HA -0.155 4.195 4.320 0.049 0.000 0.298 101 K C -1.943 174.757 176.600 0.166 0.000 0.815 101 K CA 0.813 57.138 56.287 0.064 0.000 1.271 101 K CB -0.589 32.004 32.500 0.156 0.000 1.261 101 K HN 0.162 8.312 8.250 -0.283 -0.071 0.683 102 Y N -3.032 117.363 120.300 0.159 0.000 2.631 102 Y HA 0.843 5.590 4.550 0.172 -0.094 0.328 102 Y C -2.080 173.901 175.900 0.136 0.000 1.118 102 Y CA -2.566 55.623 58.100 0.148 0.000 1.206 102 Y CB 2.833 41.358 38.460 0.108 0.000 1.337 102 Y HN -0.906 7.016 8.280 -0.484 0.068 0.515 103 L N -1.438 119.929 121.223 0.239 0.000 2.388 103 L HA 0.787 5.387 4.340 0.051 -0.230 0.264 103 L C -1.874 175.107 176.870 0.185 0.000 0.998 103 L CA -1.722 53.128 54.840 0.018 0.000 0.817 103 L CB 4.115 45.799 42.059 -0.624 0.000 1.338 103 L HN -0.013 8.372 8.230 0.259 0.000 0.414 104 L N 3.463 124.816 121.223 0.216 0.000 2.406 104 L HA 0.367 4.985 4.340 0.320 -0.086 0.270 104 L C -2.281 174.800 176.870 0.351 0.000 0.982 104 L CA -0.462 54.555 54.840 0.296 0.000 0.843 104 L CB 2.075 44.314 42.059 0.300 0.000 1.225 104 L HN 0.947 9.231 8.230 0.155 0.039 0.412 105 F N 1.664 121.636 119.950 0.037 0.000 2.672 105 F HA 1.101 5.864 4.527 0.039 -0.213 0.311 105 F C -2.300 173.519 175.800 0.031 0.000 1.113 105 F CA -1.685 56.337 58.000 0.037 0.000 0.996 105 F CB 3.462 42.498 39.000 0.059 0.000 1.286 105 F HN 1.136 9.604 8.300 0.514 0.140 0.441 106 C N 1.568 120.656 119.300 -0.353 0.000 2.595 106 C HA 0.860 5.087 4.460 -0.502 -0.069 0.338 106 C C -1.216 173.499 174.990 -0.459 0.000 1.219 106 C CA -3.146 55.610 59.018 -0.437 0.000 1.811 106 C CB 4.096 31.731 27.740 -0.175 0.000 2.313 106 C HN 0.178 8.328 8.230 -0.134 0.000 0.499 107 M N -0.498 118.887 119.600 -0.359 0.000 2.472 107 M HA 0.399 4.767 4.480 -0.187 0.000 0.331 107 M C -1.204 175.028 176.300 -0.114 0.000 1.170 107 M CA -0.933 54.238 55.300 -0.215 0.000 1.009 107 M CB 2.856 35.340 32.600 -0.194 0.000 1.672 107 M HN 0.534 8.632 8.290 -0.320 0.000 0.453 108 E N -0.061 120.100 120.200 -0.065 0.000 2.392 108 E HA 0.134 4.460 4.350 -0.039 0.000 0.281 108 E C -3.092 173.496 176.600 -0.020 0.000 1.088 108 E CA -0.048 56.328 56.400 -0.040 0.000 0.850 108 E CB 3.788 33.462 29.700 -0.043 0.000 1.267 108 E HN 0.133 8.463 8.360 -0.049 0.000 0.438 109 N N 2.355 121.047 118.700 -0.013 0.000 2.790 109 N HA 0.347 5.231 4.740 0.002 -0.142 0.256 109 N C 0.801 176.309 175.510 -0.003 0.000 1.409 109 N CA -1.614 51.434 53.050 -0.003 0.000 0.799 109 N CB -0.565 37.922 38.487 -0.001 0.000 1.170 109 N HN 0.216 8.587 8.380 -0.015 0.000 0.507 110 S N 3.820 119.517 115.700 -0.004 0.000 2.821 110 S HA -0.588 3.878 4.470 -0.006 0.000 0.364 110 S C 1.055 175.653 174.600 -0.004 0.000 1.615 110 S CA 3.235 61.433 58.200 -0.004 0.000 1.180 110 S CB -1.120 62.079 63.200 -0.001 0.000 1.129 110 S HN 0.423 8.683 8.310 -0.006 0.046 0.503 111 A N 2.039 124.858 122.820 -0.003 0.000 1.873 111 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 111 A C 0.185 177.766 177.584 -0.005 0.000 1.193 111 A CA 2.301 54.336 52.037 -0.003 0.000 0.629 111 A CB 0.125 19.124 19.000 -0.002 0.000 0.826 111 A HN 0.309 8.393 8.150 -0.001 0.066 0.447 112 E N -5.652 114.545 120.200 -0.006 0.000 2.931 112 E HA 0.189 4.534 4.350 -0.008 0.000 0.327 112 E C -2.398 174.196 176.600 -0.009 0.000 1.078 112 E CA -1.221 55.174 56.400 -0.008 0.000 0.974 112 E CB 0.795 30.491 29.700 -0.008 0.000 1.338 112 E HN -0.061 8.295 8.360 -0.006 0.000 0.395 113 P HA 0.224 4.637 4.420 -0.013 0.000 0.286 113 P C 0.363 177.654 177.300 -0.014 0.000 1.269 113 P CA 0.429 63.521 63.100 -0.013 0.000 0.908 113 P CB 1.026 32.718 31.700 -0.012 0.000 1.395 114 E N 0.675 120.868 120.200 -0.013 0.000 2.267 114 E HA -0.327 4.013 4.350 -0.017 0.000 0.197 114 E C 1.140 177.734 176.600 -0.010 0.000 0.998 114 E CA 2.878 59.270 56.400 -0.013 0.000 0.830 114 E CB -0.816 28.878 29.700 -0.011 0.000 0.751 114 E HN 0.441 8.794 8.360 -0.011 0.000 0.491 115 Q N -2.205 117.589 119.800 -0.009 0.000 2.228 115 Q HA 0.017 4.358 4.340 0.001 0.000 0.211 115 Q C -0.164 175.830 176.000 -0.009 0.000 0.890 115 Q CA 0.759 56.558 55.803 -0.007 0.000 0.953 115 Q CB -0.626 28.104 28.738 -0.013 0.000 1.053 115 Q HN 0.301 8.531 8.270 -0.011 0.034 0.471 116 S N -1.377 114.314 115.700 -0.014 0.000 2.604 116 S HA 0.090 4.550 4.470 -0.017 0.000 0.235 116 S C -0.657 173.925 174.600 -0.030 0.000 1.043 116 S CA -0.508 57.681 58.200 -0.020 0.000 0.997 116 S CB 0.804 63.991 63.200 -0.020 0.000 0.956 116 S HN 0.293 8.330 8.310 -0.015 0.264 0.535 117 L N 4.293 125.498 121.223 -0.030 0.000 2.698 117 L HA -0.220 4.215 4.340 -0.062 -0.131 0.272 117 L C -1.817 175.022 176.870 -0.052 0.000 1.154 117 L CA 1.281 56.093 54.840 -0.047 0.000 0.964 117 L CB 0.232 42.270 42.059 -0.036 0.000 1.272 117 L HN -0.581 7.511 8.230 -0.022 0.124 0.483 118 V N 6.870 126.737 119.914 -0.079 0.000 2.443 118 V HA 0.497 4.642 4.120 -0.050 -0.055 0.293 118 V C -2.072 173.952 176.094 -0.116 0.000 1.021 118 V CA -2.775 59.481 62.300 -0.073 0.000 0.848 118 V CB 2.351 34.137 31.823 -0.063 0.000 0.998 118 V HN -0.071 8.058 8.190 -0.103 0.000 0.424 119 C N 9.039 128.292 119.300 -0.079 0.000 2.405 119 C HA 0.050 4.560 4.460 -0.156 -0.143 0.365 119 C C -1.565 173.446 174.990 0.036 0.000 1.233 119 C CA -1.141 57.836 59.018 -0.068 0.000 2.230 119 C CB 1.619 29.337 27.740 -0.036 0.000 2.443 119 C HN 0.839 9.032 8.230 -0.062 0.000 0.556 120 Q N 1.673 121.516 119.800 0.071 0.000 2.323 120 Q HA 0.524 5.170 4.340 0.270 -0.144 0.271 120 Q C -1.098 175.116 176.000 0.356 0.000 1.048 120 Q CA -0.705 55.234 55.803 0.226 0.000 0.792 120 Q CB 4.475 33.301 28.738 0.148 0.000 1.280 120 Q HN 1.318 9.402 8.270 0.006 0.190 0.441 121 C N 7.124 126.614 119.300 0.316 0.000 2.264 121 C HA 0.559 5.340 4.460 0.173 -0.218 0.324 121 C C -1.823 173.140 174.990 -0.045 0.000 1.267 121 C CA -1.895 57.241 59.018 0.197 0.000 1.618 121 C CB 1.118 29.079 27.740 0.369 0.000 2.278 121 C HN 0.094 8.529 8.230 0.342 0.000 0.499 122 L N 6.897 127.918 121.223 -0.336 0.000 2.379 122 L HA 0.717 5.158 4.340 -0.141 -0.186 0.269 122 L C -0.481 176.352 176.870 -0.062 0.000 1.084 122 L CA -0.865 53.713 54.840 -0.436 0.000 0.802 122 L CB 1.586 42.641 42.059 -1.674 0.000 1.175 122 L HN 0.338 8.272 8.230 -0.494 0.000 0.448 123 V N -3.690 116.388 119.914 0.273 0.000 3.093 123 V HA 0.326 4.642 4.120 0.328 0.000 0.320 123 V C -0.100 176.329 176.094 0.558 0.000 1.093 123 V CA -1.818 60.713 62.300 0.385 0.000 1.016 123 V CB 1.734 33.718 31.823 0.269 0.000 1.096 123 V HN 0.870 9.175 8.190 0.304 0.067 0.452 124 R N -1.375 119.370 120.500 0.409 0.000 2.096 124 R HA 0.033 4.596 4.340 0.371 0.000 0.046 124 R C -0.923 175.498 176.300 0.202 0.000 0.822 124 R CA 0.666 56.955 56.100 0.314 0.000 3.157 124 R CB 2.192 32.640 30.300 0.246 0.000 1.108 124 R HN 0.400 8.864 8.270 0.323 0.000 0.542 125 T N 0.401 115.077 114.554 0.203 0.000 2.178 125 T HA -0.263 4.190 4.350 0.171 0.000 0.359 125 T C -0.998 173.762 174.700 0.100 0.000 0.902 125 T CA 0.539 62.730 62.100 0.152 0.000 1.697 125 T CB -0.682 68.266 68.868 0.133 0.000 1.185 125 T HN -0.465 7.930 8.240 0.259 0.000 0.397 126 P HA -0.036 4.414 4.420 0.050 0.000 0.252 126 P C -1.300 176.024 177.300 0.039 0.000 1.265 126 P CA 0.397 63.529 63.100 0.053 0.000 0.775 126 P CB 0.400 32.129 31.700 0.047 0.000 1.128 127 E N -3.818 116.406 120.200 0.041 0.000 2.375 127 E HA 0.142 4.498 4.350 0.010 0.000 0.280 127 E C -2.330 174.276 176.600 0.009 0.000 0.972 127 E CA -1.205 55.205 56.400 0.016 0.000 0.782 127 E CB 4.918 34.622 29.700 0.007 0.000 1.229 127 E HN -0.344 8.018 8.360 0.058 0.033 0.439 128 V N 4.475 124.369 119.914 -0.034 0.000 2.302 128 V HA 0.135 4.250 4.120 -0.009 0.000 0.244 128 V C -1.650 174.408 176.094 -0.061 0.000 1.160 128 V CA -0.163 62.093 62.300 -0.074 0.000 1.127 128 V CB -0.471 31.205 31.823 -0.246 0.000 1.253 128 V HN 0.421 8.582 8.190 -0.049 0.000 0.496 129 D N 7.473 127.860 120.400 -0.022 0.000 2.601 129 D HA 0.162 4.782 4.640 -0.034 0.000 0.230 129 D C -0.427 175.859 176.300 -0.022 0.000 1.106 129 D CA -1.855 52.131 54.000 -0.022 0.000 0.873 129 D CB 4.136 44.932 40.800 -0.007 0.000 1.515 129 D HN 0.192 8.536 8.370 0.006 0.029 0.468 130 D N 2.906 123.286 120.400 -0.033 0.000 2.424 130 D HA -0.392 4.209 4.640 -0.066 0.000 0.221 130 D C 1.377 177.659 176.300 -0.030 0.000 0.978 130 D CA 3.290 57.264 54.000 -0.043 0.000 0.971 130 D CB -0.172 40.606 40.800 -0.036 0.000 0.869 130 D HN 0.443 8.794 8.370 -0.033 0.000 0.506 131 E N -0.518 119.678 120.200 -0.007 0.000 2.169 131 E HA -0.491 3.862 4.350 0.004 0.000 0.202 131 E C 1.385 177.986 176.600 0.001 0.000 1.016 131 E CA 3.279 59.686 56.400 0.011 0.000 0.817 131 E CB -0.360 29.366 29.700 0.043 0.000 0.736 131 E HN 0.166 8.491 8.360 -0.003 0.033 0.462 132 A N -2.399 120.422 122.820 0.001 0.000 1.968 132 A HA -0.184 4.121 4.320 -0.025 0.000 0.217 132 A C 0.918 178.456 177.584 -0.077 0.000 1.169 132 A CA 2.645 54.664 52.037 -0.030 0.000 0.638 132 A CB -0.266 18.725 19.000 -0.016 0.000 0.812 132 A HN -0.567 7.572 8.150 0.004 0.013 0.446 133 L N -2.043 119.121 121.223 -0.097 0.000 2.005 133 L HA -0.351 3.943 4.340 -0.078 0.000 0.207 133 L C 1.802 178.719 176.870 0.080 0.000 1.072 133 L CA 2.432 57.253 54.840 -0.032 0.000 0.744 133 L CB 0.143 42.161 42.059 -0.068 0.000 0.895 133 L HN -0.067 7.952 8.230 -0.092 0.156 0.433 134 E N -0.202 120.005 120.200 0.011 0.000 2.058 134 E HA -0.399 3.956 4.350 0.009 0.000 0.194 134 E C 2.617 179.202 176.600 -0.024 0.000 0.997 134 E CA 3.140 59.539 56.400 -0.002 0.000 0.801 134 E CB -0.186 29.502 29.700 -0.020 0.000 0.746 134 E HN 0.147 8.500 8.360 -0.012 0.000 0.450 135 K N -2.605 117.752 120.400 -0.072 0.000 2.519 135 K HA -0.237 3.959 4.320 -0.206 0.000 0.196 135 K C 2.015 178.531 176.600 -0.139 0.000 1.041 135 K CA 2.200 58.365 56.287 -0.203 0.000 0.954 135 K CB -0.197 32.071 32.500 -0.386 0.000 0.774 135 K HN -0.640 7.578 8.250 -0.064 -0.006 0.480 136 F N 1.873 121.702 119.950 -0.200 0.000 2.262 136 F HA -0.084 4.393 4.527 -0.153 -0.042 0.292 136 F C 1.627 177.362 175.800 -0.108 0.000 1.081 136 F CA 2.117 60.033 58.000 -0.139 0.000 1.355 136 F CB 0.768 39.717 39.000 -0.085 0.000 1.069 136 F HN 0.128 8.262 8.300 0.161 0.262 0.506 137 D N -0.067 120.363 120.400 0.050 0.000 2.220 137 D HA -0.361 4.315 4.640 -0.043 -0.062 0.198 137 D C 2.461 178.698 176.300 -0.104 0.000 1.001 137 D CA 3.770 57.747 54.000 -0.038 0.000 0.875 137 D CB -0.370 40.419 40.800 -0.017 0.000 0.921 137 D HN 0.432 8.673 8.370 0.111 0.196 0.454 138 K N -3.910 116.425 120.400 -0.108 0.000 2.313 138 K HA 0.056 4.303 4.320 -0.120 0.000 0.197 138 K C 0.463 176.958 176.600 -0.174 0.000 1.061 138 K CA 0.918 57.126 56.287 -0.132 0.000 0.980 138 K CB 0.798 33.227 32.500 -0.119 0.000 0.888 138 K HN -0.624 7.538 8.250 -0.080 0.039 0.502 139 A N -1.016 121.686 122.820 -0.196 0.000 1.835 139 A HA -0.184 4.073 4.320 -0.104 0.000 0.213 139 A C 0.886 178.333 177.584 -0.230 0.000 1.210 139 A CA 2.602 54.548 52.037 -0.151 0.000 0.605 139 A CB -0.120 18.876 19.000 -0.007 0.000 0.860 139 A HN -0.444 7.481 8.150 -0.143 0.139 0.447 140 L N -7.289 113.581 121.223 -0.589 0.000 2.781 140 L HA 0.124 4.248 4.340 -0.359 0.000 0.245 140 L C 1.212 177.533 176.870 -0.914 0.000 1.118 140 L CA 0.817 55.241 54.840 -0.693 0.000 0.918 140 L CB 0.528 42.158 42.059 -0.715 0.000 1.246 140 L HN -0.250 7.453 8.230 -0.878 0.000 0.526 141 K N -0.369 119.342 120.400 -1.148 0.000 2.404 141 K HA -0.001 3.954 4.320 -0.608 0.000 0.194 141 K C 1.400 177.798 176.600 -0.337 0.000 1.023 141 K CA 1.054 56.941 56.287 -0.667 0.000 1.094 141 K CB -0.126 32.117 32.500 -0.429 0.000 0.841 141 K HN 0.347 7.881 8.250 -1.096 0.059 0.523 142 A N -1.523 121.112 122.820 -0.310 0.000 2.067 142 A HA -0.127 4.600 4.320 -0.150 -0.497 0.219 142 A C 0.078 177.567 177.584 -0.159 0.000 1.158 142 A CA 1.650 53.578 52.037 -0.182 0.000 0.661 142 A CB -0.194 18.718 19.000 -0.146 0.000 0.801 142 A HN -0.461 7.378 8.150 -0.386 0.079 0.452 143 L N -2.313 118.790 121.223 -0.200 0.000 2.448 143 L HA 0.305 4.563 4.340 -0.136 0.000 0.258 143 L C -1.276 175.481 176.870 -0.188 0.000 1.104 143 L CA -2.971 51.766 54.840 -0.172 0.000 0.800 143 L CB 0.425 42.376 42.059 -0.179 0.000 1.241 143 L HN -0.813 7.222 8.230 -0.263 0.038 0.472 144 P HA 0.149 4.455 4.420 -0.190 0.000 0.211 144 P C -1.438 175.639 177.300 -0.371 0.000 1.833 144 P CA -1.170 61.785 63.100 -0.242 0.000 0.938 144 P CB -1.735 29.828 31.700 -0.229 0.000 1.808 145 M N -0.744 118.689 119.600 -0.279 0.000 2.118 145 M HA -0.385 3.965 4.480 -0.217 0.000 0.330 145 M C 0.998 177.125 176.300 -0.288 0.000 0.935 145 M CA 0.031 55.190 55.300 -0.236 0.000 0.901 145 M CB -0.522 31.999 32.600 -0.132 0.000 1.533 145 M HN -0.647 7.426 8.290 -0.235 0.076 0.450 146 H N 1.618 120.671 119.070 -0.030 0.000 2.750 146 H HA 0.099 4.641 4.556 -0.023 0.000 0.263 146 H C -0.441 174.878 175.328 -0.015 0.000 0.964 146 H CA 0.594 56.629 56.048 -0.022 0.000 1.205 146 H CB 2.017 31.765 29.762 -0.022 0.000 1.454 146 H HN 0.289 8.567 8.280 -0.002 0.000 0.503 147 I N -0.990 119.636 120.570 0.094 0.000 2.529 147 I HA 0.227 4.427 4.170 0.049 0.000 0.284 147 I C -2.659 173.482 176.117 0.041 0.000 1.088 147 I CA -1.243 60.091 61.300 0.057 0.000 1.062 147 I CB 2.357 40.389 38.000 0.053 0.000 1.218 147 I HN -0.604 7.606 8.210 0.069 0.042 0.442 148 R N 7.767 128.289 120.500 0.037 0.000 2.740 148 R HA 0.253 4.631 4.340 0.063 0.000 0.282 148 R C -1.858 174.494 176.300 0.087 0.000 0.969 148 R CA -1.570 54.565 56.100 0.058 0.000 0.918 148 R CB 2.667 32.986 30.300 0.032 0.000 1.175 148 R HN 0.083 8.370 8.270 0.030 0.000 0.464 149 L N 3.083 124.397 121.223 0.151 0.000 2.431 149 L HA 0.390 4.785 4.340 0.092 0.000 0.266 149 L C -2.009 174.986 176.870 0.207 0.000 0.978 149 L CA -0.221 54.719 54.840 0.167 0.000 0.822 149 L CB 3.531 45.722 42.059 0.221 0.000 1.310 149 L HN -0.084 8.265 8.230 0.198 0.000 0.409 150 S N -0.913 114.855 115.700 0.114 0.000 2.566 150 S HA 0.371 5.064 4.470 0.120 -0.151 0.273 150 S C -1.378 173.187 174.600 -0.058 0.000 1.157 150 S CA -0.735 57.506 58.200 0.068 0.000 0.938 150 S CB 2.460 65.660 63.200 -0.001 0.000 1.087 150 S HN -0.232 8.075 8.310 -0.005 0.000 0.474 151 F N 2.755 122.632 119.950 -0.122 0.000 2.613 151 F HA 0.339 4.786 4.527 -0.133 0.000 0.342 151 F C -0.998 174.719 175.800 -0.139 0.000 1.066 151 F CA -1.180 56.726 58.000 -0.157 0.000 1.002 151 F CB 3.895 42.729 39.000 -0.278 0.000 1.319 151 F HN 0.264 8.694 8.300 0.217 0.000 0.495 152 N N -0.661 118.065 118.700 0.043 0.000 2.493 152 N HA 0.190 4.908 4.740 -0.036 0.000 0.275 152 N C -1.126 174.376 175.510 -0.013 0.000 1.186 152 N CA -1.904 51.139 53.050 -0.011 0.000 0.978 152 N CB 0.003 38.475 38.487 -0.024 0.000 1.184 152 N HN -0.121 8.302 8.380 0.071 0.000 0.487 153 P HA 0.053 4.406 4.420 -0.112 0.000 0.231 153 P C 0.475 177.719 177.300 -0.093 0.000 1.168 153 P CA 1.537 64.582 63.100 -0.091 0.000 0.779 153 P CB 0.131 31.774 31.700 -0.094 0.000 0.844 154 T N -0.442 114.081 114.554 -0.052 0.000 2.635 154 T HA -0.413 3.908 4.350 -0.048 0.000 0.267 154 T C 2.105 176.786 174.700 -0.031 0.000 1.040 154 T CA 4.472 66.549 62.100 -0.038 0.000 1.156 154 T CB -0.847 68.013 68.868 -0.014 0.000 0.863 154 T HN 0.200 8.380 8.240 -0.039 0.036 0.430 155 Q N -0.141 119.654 119.800 -0.008 0.000 2.311 155 Q HA -0.092 4.262 4.340 0.024 0.000 0.203 155 Q C 1.988 177.974 176.000 -0.024 0.000 0.954 155 Q CA 2.098 57.906 55.803 0.008 0.000 0.885 155 Q CB -0.871 27.891 28.738 0.041 0.000 0.963 155 Q HN 0.120 8.392 8.270 0.004 0.000 0.471 156 L N -2.726 118.454 121.223 -0.072 0.000 2.351 156 L HA -0.312 4.018 4.340 -0.017 0.000 0.220 156 L C 0.658 177.476 176.870 -0.087 0.000 1.127 156 L CA 2.346 57.131 54.840 -0.092 0.000 0.786 156 L CB -0.351 41.575 42.059 -0.222 0.000 0.914 156 L HN -0.515 7.534 8.230 -0.074 0.136 0.443 157 E N -5.949 114.193 120.200 -0.096 0.000 2.502 157 E HA -0.111 4.221 4.350 -0.031 0.000 0.194 157 E C 0.016 176.649 176.600 0.054 0.000 1.062 157 E CA 0.287 56.667 56.400 -0.033 0.000 0.867 157 E CB 0.107 29.772 29.700 -0.058 0.000 0.888 157 E HN -0.764 7.481 8.360 -0.093 0.059 0.510 158 E N -0.703 119.535 120.200 0.063 0.000 2.256 158 E HA 0.171 4.565 4.350 0.072 0.000 0.267 158 E C -1.529 175.131 176.600 0.100 0.000 0.892 158 E CA -1.287 55.159 56.400 0.077 0.000 0.775 158 E CB 2.242 31.984 29.700 0.070 0.000 1.207 158 E HN 0.030 8.211 8.360 0.046 0.206 0.420 159 Q N 1.544 121.400 119.800 0.093 0.000 2.243 159 Q HA 0.039 4.697 4.340 0.119 -0.246 0.252 159 Q C -0.311 175.744 176.000 0.092 0.000 0.909 159 Q CA 0.392 56.253 55.803 0.097 0.000 0.922 159 Q CB 0.749 29.532 28.738 0.075 0.000 1.215 159 Q HN 0.286 8.603 8.270 0.079 0.000 0.427 160 C N 2.412 121.775 119.300 0.104 0.000 0.181 160 C HA -0.454 4.064 4.460 0.096 0.000 0.017 160 C C 0.535 175.590 174.990 0.108 0.000 0.173 160 C CA 2.493 61.559 59.018 0.081 0.000 0.500 160 C CB -0.670 27.090 27.740 0.032 0.000 3.212 160 C HN 0.483 8.927 8.230 0.127 -0.138 1.118 161 H N -0.515 118.528 119.070 -0.045 0.000 2.481 161 H HA 0.169 4.748 4.556 0.038 0.000 0.291 161 H C 0.630 175.957 175.328 -0.003 0.000 1.009 161 H CA 0.730 56.763 56.048 -0.025 0.000 1.282 161 H CB 0.279 29.969 29.762 -0.120 0.000 1.457 161 H HN -0.198 8.142 8.280 0.101 0.000 0.525 162 I N 0.000 120.616 120.570 0.076 0.000 2.984 162 I HA 0.000 4.134 4.170 -0.061 0.000 0.288 162 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 162 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 162 I HN 0.000 8.255 8.210 0.076 0.000 0.494