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 2kq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPETKHPKKG DATA SEQUENCE VEKYGPEASA FTKKMVENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK VAYVYKPNNT HEQLLRKSEA QAKKEKLNIW 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 4.324 4.320 0.006 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -1.440 113.119 114.554 0.007 0.000 3.739 2 T HA -0.034 4.320 4.350 0.007 0.000 0.306 2 T C 0.133 174.839 174.700 0.009 0.000 0.912 2 T CA 0.046 62.151 62.100 0.008 0.000 1.117 2 T CB 0.672 69.544 68.868 0.008 0.000 1.129 2 T HN -0.004 8.240 8.240 0.008 0.000 0.514 3 S N 1.954 117.660 115.700 0.010 0.000 2.572 3 S HA 0.269 4.746 4.470 0.012 0.000 0.274 3 S C -0.875 173.733 174.600 0.014 0.000 1.150 3 S CA 0.457 58.664 58.200 0.013 0.000 0.944 3 S CB 0.852 64.061 63.200 0.014 0.000 1.071 3 S HN -0.441 7.876 8.310 0.010 0.000 0.479 4 T N 5.561 120.123 114.554 0.015 0.000 3.460 4 T HA 0.141 4.500 4.350 0.015 0.000 0.304 4 T C -0.737 173.974 174.700 0.019 0.000 0.991 4 T CA 0.516 62.625 62.100 0.015 0.000 0.975 4 T CB 0.265 69.141 68.868 0.013 0.000 1.196 4 T HN 0.246 8.494 8.240 0.015 0.000 0.490 5 K N 2.938 123.352 120.400 0.023 0.000 3.016 5 K HA 0.244 4.581 4.320 0.028 0.000 0.226 5 K C -0.657 175.968 176.600 0.042 0.000 1.245 5 K CA -0.750 55.555 56.287 0.030 0.000 1.174 5 K CB -0.815 31.703 32.500 0.030 0.000 1.572 5 K HN -0.328 7.935 8.250 0.022 0.000 0.462 6 K N 1.846 122.266 120.400 0.034 0.000 2.126 6 K HA 0.005 4.355 4.320 0.049 0.000 0.257 6 K C 0.310 176.927 176.600 0.028 0.000 1.007 6 K CA 0.179 56.486 56.287 0.035 0.000 0.928 6 K CB 0.702 33.214 32.500 0.019 0.000 1.013 6 K HN -0.308 7.896 8.250 0.026 0.061 0.473 7 L N -1.161 120.068 121.223 0.011 0.000 1.587 7 L HA -0.235 3.968 4.340 -0.228 0.000 0.352 7 L C -1.484 175.372 176.870 -0.022 0.000 1.064 7 L CA 1.443 56.220 54.840 -0.105 0.000 1.224 7 L CB 0.184 42.179 42.059 -0.106 0.000 0.539 7 L HN 0.221 8.468 8.230 0.028 0.000 0.241 8 H N -2.469 116.597 119.070 -0.007 0.000 3.143 8 H HA 0.183 4.730 4.556 -0.015 0.000 0.303 8 H C -1.580 173.733 175.328 -0.026 0.000 1.109 8 H CA -0.694 55.347 56.048 -0.012 0.000 1.494 8 H CB 0.482 30.245 29.762 0.002 0.000 2.132 8 H HN 0.165 8.186 8.280 -0.431 0.000 0.433 9 K N 2.571 122.993 120.400 0.037 0.000 2.295 9 K HA 0.296 4.597 4.320 -0.033 0.000 0.239 9 K C -1.334 175.252 176.600 -0.023 0.000 0.991 9 K CA -0.249 56.011 56.287 -0.044 0.000 0.845 9 K CB 1.369 33.768 32.500 -0.169 0.000 1.197 9 K HN 0.014 8.287 8.250 0.038 0.000 0.441 10 E N 2.035 122.197 120.200 -0.063 0.000 2.187 10 E HA 0.519 4.864 4.350 -0.008 0.000 0.268 10 E C -1.984 174.548 176.600 -0.114 0.000 0.896 10 E CA -2.884 53.496 56.400 -0.034 0.000 0.766 10 E CB 2.090 31.823 29.700 0.056 0.000 1.142 10 E HN 0.344 8.636 8.360 -0.113 0.000 0.408 11 P HA 0.396 4.807 4.420 -0.170 -0.093 0.278 11 P C -1.688 175.555 177.300 -0.094 0.000 1.266 11 P CA -0.861 62.172 63.100 -0.112 0.000 0.807 11 P CB 1.211 32.870 31.700 -0.069 0.000 1.094 12 A N -2.554 120.193 122.820 -0.120 0.000 2.586 12 A HA 0.270 4.562 4.320 -0.047 0.000 0.290 12 A C -2.356 175.167 177.584 -0.102 0.000 1.086 12 A CA -0.337 51.634 52.037 -0.110 0.000 0.665 12 A CB 2.913 21.786 19.000 -0.212 0.000 1.279 12 A HN 0.938 8.907 8.150 -0.128 0.103 0.423 13 T N 0.738 115.249 114.554 -0.073 0.000 2.887 13 T HA 0.320 4.634 4.350 -0.062 0.000 0.288 13 T C -0.986 173.682 174.700 -0.053 0.000 1.021 13 T CA -1.747 60.321 62.100 -0.054 0.000 1.000 13 T CB 2.408 71.261 68.868 -0.024 0.000 1.034 13 T HN 0.015 8.224 8.240 -0.052 0.000 0.467 14 L N 5.264 126.461 121.223 -0.044 0.000 2.407 14 L HA 0.032 4.505 4.340 -0.036 -0.154 0.282 14 L C 0.554 177.423 176.870 -0.001 0.000 1.110 14 L CA 0.075 54.899 54.840 -0.027 0.000 0.863 14 L CB -0.864 41.179 42.059 -0.026 0.000 1.207 14 L HN 0.439 8.643 8.230 -0.043 0.000 0.454 15 I N 5.468 126.049 120.570 0.020 0.000 2.252 15 I HA -0.233 3.952 4.170 0.024 0.000 0.245 15 I C 0.498 176.633 176.117 0.030 0.000 1.102 15 I CA 0.994 62.313 61.300 0.032 0.000 1.385 15 I CB 0.185 38.218 38.000 0.055 0.000 1.064 15 I HN 0.480 8.610 8.210 0.026 0.096 0.414 16 K N -3.791 116.630 120.400 0.035 0.000 2.583 16 K HA 0.146 4.479 4.320 0.022 0.000 0.260 16 K C -2.614 174.007 176.600 0.035 0.000 0.931 16 K CA -0.344 55.962 56.287 0.031 0.000 0.849 16 K CB 3.640 36.160 32.500 0.034 0.000 1.347 16 K HN -0.715 7.560 8.250 0.042 0.000 0.425 17 A N 4.384 127.220 122.820 0.026 0.000 2.409 17 A HA 0.069 4.408 4.320 0.032 0.000 0.262 17 A C -0.911 176.693 177.584 0.033 0.000 1.113 17 A CA 0.048 52.102 52.037 0.028 0.000 0.790 17 A CB 0.112 19.124 19.000 0.020 0.000 1.046 17 A HN 0.673 8.836 8.150 0.021 0.000 0.496 18 I N 2.546 123.138 120.570 0.037 0.000 2.731 18 I HA 0.076 4.265 4.170 0.031 0.000 0.235 18 I C 0.652 176.787 176.117 0.030 0.000 1.064 18 I CA 1.523 62.843 61.300 0.032 0.000 1.439 18 I CB 0.556 38.575 38.000 0.032 0.000 1.255 18 I HN 0.294 8.529 8.210 0.041 0.000 0.446 19 D N -2.556 117.862 120.400 0.030 0.000 2.736 19 D HA 0.180 4.843 4.640 0.037 0.000 0.146 19 D C -0.405 175.917 176.300 0.037 0.000 1.409 19 D CA 0.159 54.179 54.000 0.032 0.000 1.559 19 D CB 1.879 42.694 40.800 0.024 0.000 1.683 19 D HN -0.178 8.210 8.370 0.031 0.000 0.196 20 G N -0.948 107.872 108.800 0.034 0.000 2.463 20 G HA2 0.114 4.105 3.960 0.051 0.000 0.211 20 G HA3 0.114 4.097 3.960 0.038 0.000 0.211 20 G C -0.210 174.715 174.900 0.042 0.000 1.881 20 G CA -0.175 44.950 45.100 0.042 0.000 0.722 20 G HN 0.033 8.338 8.290 0.025 0.000 0.709 21 D N 0.901 121.319 120.400 0.031 0.000 2.264 21 D HA -0.115 4.554 4.640 0.048 0.000 0.208 21 D C -0.231 176.094 176.300 0.041 0.000 0.966 21 D CA 2.388 56.409 54.000 0.034 0.000 0.864 21 D CB 0.293 41.101 40.800 0.014 0.000 0.933 21 D HN 0.241 8.623 8.370 0.020 0.000 0.499 22 T N 0.135 114.708 114.554 0.032 0.000 2.806 22 T HA 0.706 5.304 4.350 0.056 -0.214 0.290 22 T C -0.971 173.764 174.700 0.059 0.000 0.966 22 T CA 1.132 63.257 62.100 0.042 0.000 1.060 22 T CB 1.253 70.128 68.868 0.011 0.000 0.927 22 T HN -0.638 7.577 8.240 0.023 0.038 0.485 23 V N 0.177 120.148 119.914 0.095 0.000 3.077 23 V HA 0.405 4.651 4.120 0.068 -0.086 0.299 23 V C -2.825 173.355 176.094 0.142 0.000 1.276 23 V CA -1.574 60.781 62.300 0.091 0.000 0.993 23 V CB 4.018 35.880 31.823 0.065 0.000 1.076 23 V HN 1.066 9.224 8.190 0.127 0.108 0.434 24 K N 4.394 124.861 120.400 0.112 0.000 2.276 24 K HA 0.618 5.258 4.320 0.211 -0.193 0.285 24 K C -1.107 175.563 176.600 0.118 0.000 1.062 24 K CA -1.092 55.282 56.287 0.145 0.000 0.918 24 K CB 0.896 33.458 32.500 0.103 0.000 1.055 24 K HN 0.463 8.760 8.250 0.078 0.000 0.477 25 L N 5.587 126.920 121.223 0.183 0.000 2.319 25 L HA 0.553 5.023 4.340 -0.037 -0.153 0.267 25 L C -1.293 175.645 176.870 0.112 0.000 1.011 25 L CA -1.795 53.047 54.840 0.004 0.000 0.818 25 L CB 4.591 46.370 42.059 -0.467 0.000 1.316 25 L HN 1.150 9.502 8.230 0.375 0.104 0.432 26 M N 1.718 121.347 119.600 0.047 0.000 2.135 26 M HA 0.159 4.879 4.480 0.142 -0.155 0.345 26 M C -1.590 174.838 176.300 0.214 0.000 1.340 26 M CA 0.287 55.654 55.300 0.113 0.000 1.162 26 M CB 0.525 33.158 32.600 0.054 0.000 1.570 26 M HN 0.400 8.567 8.290 -0.030 0.104 0.454 27 Y N 8.866 129.244 120.300 0.131 0.000 2.331 27 Y HA 0.270 4.897 4.550 0.129 0.000 0.334 27 Y C -0.762 175.211 175.900 0.122 0.000 0.960 27 Y CA -1.829 56.374 58.100 0.172 0.000 1.130 27 Y CB 2.658 41.328 38.460 0.350 0.000 1.164 27 Y HN 1.162 9.541 8.280 0.331 0.100 0.458 28 K N 8.044 128.316 120.400 -0.213 0.000 3.096 28 K HA -0.382 3.813 4.320 -0.209 0.000 0.266 28 K C -0.658 175.886 176.600 -0.094 0.000 1.043 28 K CA 0.780 56.910 56.287 -0.262 0.000 0.758 28 K CB -1.777 30.443 32.500 -0.467 0.000 1.260 28 K HN 0.885 9.102 8.250 -0.055 0.000 0.481 29 G N -4.717 104.070 108.800 -0.021 0.000 2.187 29 G HA2 -0.372 3.596 3.960 0.014 0.000 0.261 29 G HA3 -0.372 3.581 3.960 -0.012 0.000 0.261 29 G C -0.792 174.117 174.900 0.015 0.000 1.000 29 G CA 0.232 45.332 45.100 0.000 0.000 0.718 29 G HN 0.432 8.723 8.290 0.002 0.000 0.519 30 Q N -1.519 118.304 119.800 0.038 0.000 2.451 30 Q HA 0.475 4.843 4.340 0.047 0.000 0.281 30 Q C -3.083 172.989 176.000 0.119 0.000 1.099 30 Q CA -3.369 52.470 55.803 0.060 0.000 0.806 30 Q CB 1.682 30.443 28.738 0.039 0.000 1.419 30 Q HN -0.366 7.745 8.270 0.045 0.186 0.427 31 P HA 0.461 5.124 4.420 0.154 -0.150 0.292 31 P C -1.835 175.570 177.300 0.176 0.000 1.326 31 P CA -0.540 62.643 63.100 0.138 0.000 0.787 31 P CB 0.419 32.175 31.700 0.094 0.000 0.903 32 M N 5.257 125.018 119.600 0.268 0.000 2.602 32 M HA 0.373 4.960 4.480 0.179 0.000 0.312 32 M C -1.879 174.595 176.300 0.290 0.000 1.181 32 M CA -1.874 53.589 55.300 0.272 0.000 0.910 32 M CB 4.811 37.632 32.600 0.368 0.000 1.723 32 M HN 0.996 9.366 8.290 0.312 0.107 0.459 33 T N 7.121 121.762 114.554 0.145 0.000 2.723 33 T HA 0.074 4.640 4.350 0.189 -0.103 0.297 33 T C -1.198 173.536 174.700 0.055 0.000 0.925 33 T CA 1.145 63.322 62.100 0.129 0.000 1.030 33 T CB -0.168 68.742 68.868 0.069 0.000 0.905 33 T HN 0.202 8.493 8.240 0.085 0.000 0.502 34 F N 6.971 126.950 119.950 0.048 0.000 2.432 34 F HA 0.126 4.773 4.527 0.069 -0.080 0.329 34 F C -1.840 173.969 175.800 0.015 0.000 1.076 34 F CA 0.088 58.111 58.000 0.038 0.000 1.018 34 F CB 2.761 41.765 39.000 0.008 0.000 1.201 34 F HN 1.158 9.593 8.300 0.410 0.111 0.489 35 R N 0.141 120.729 120.500 0.147 0.000 2.686 35 R HA 0.823 5.377 4.340 0.075 -0.168 0.283 35 R C -0.740 175.594 176.300 0.056 0.000 0.978 35 R CA -2.368 53.773 56.100 0.069 0.000 0.897 35 R CB 3.166 33.467 30.300 0.002 0.000 1.192 35 R HN 0.932 9.178 8.270 0.131 0.103 0.457 36 L N 4.071 125.322 121.223 0.046 0.000 2.583 36 L HA -0.138 4.237 4.340 0.058 0.000 0.280 36 L C -0.621 176.243 176.870 -0.010 0.000 1.261 36 L CA 0.100 54.964 54.840 0.040 0.000 1.164 36 L CB -1.636 40.458 42.059 0.058 0.000 1.402 36 L HN 0.683 8.796 8.230 0.046 0.144 0.443 37 L N 5.503 126.661 121.223 -0.109 0.000 2.581 37 L HA -0.245 4.026 4.340 -0.115 0.000 0.299 37 L C 0.166 176.998 176.870 -0.063 0.000 1.261 37 L CA 1.630 56.359 54.840 -0.185 0.000 0.866 37 L CB 0.832 42.583 42.059 -0.514 0.000 1.113 37 L HN -0.089 8.047 8.230 -0.128 0.018 0.514 38 L N -4.220 117.001 121.223 -0.003 0.000 3.983 38 L HA -0.340 4.329 4.340 0.106 -0.265 0.453 38 L C -1.622 175.307 176.870 0.098 0.000 1.119 38 L CA 1.175 56.067 54.840 0.087 0.000 0.924 38 L CB -2.975 39.167 42.059 0.138 0.000 1.831 38 L HN 0.280 8.494 8.230 -0.026 0.000 1.001 39 V N -2.954 116.998 119.914 0.063 0.000 2.628 39 V HA 0.419 4.717 4.120 0.062 -0.140 0.306 39 V C -0.493 175.614 176.094 0.022 0.000 1.045 39 V CA -1.641 60.690 62.300 0.052 0.000 0.905 39 V CB 2.470 34.325 31.823 0.053 0.000 0.997 39 V HN -0.620 7.557 8.190 0.037 0.035 0.436 40 D N 5.213 125.609 120.400 -0.007 0.000 2.225 40 D HA 0.147 4.777 4.640 -0.017 0.000 0.248 40 D C -0.927 175.328 176.300 -0.075 0.000 1.096 40 D CA -1.039 52.937 54.000 -0.041 0.000 0.863 40 D CB 2.690 43.447 40.800 -0.072 0.000 1.156 40 D HN 0.496 8.843 8.370 -0.015 0.014 0.450 41 T N 4.355 118.869 114.554 -0.067 0.000 2.929 41 T HA 0.472 4.785 4.350 -0.061 0.000 0.284 41 T C -1.307 173.340 174.700 -0.088 0.000 1.014 41 T CA -2.928 59.134 62.100 -0.062 0.000 1.051 41 T CB -0.473 68.375 68.868 -0.032 0.000 1.028 41 T HN 0.007 8.214 8.240 -0.055 0.000 0.485 42 P HA -0.182 4.106 4.420 -0.219 0.000 0.218 42 P C -0.555 176.768 177.300 0.038 0.000 1.146 42 P CA 1.216 64.298 63.100 -0.031 0.000 0.813 42 P CB 0.437 32.212 31.700 0.123 0.000 0.778 43 E N -5.817 114.392 120.200 0.016 0.000 2.586 43 E HA -0.336 4.016 4.350 0.003 0.000 0.259 43 E C -0.955 175.675 176.600 0.049 0.000 1.107 43 E CA 0.684 57.096 56.400 0.019 0.000 0.754 43 E CB -0.981 28.723 29.700 0.005 0.000 1.335 43 E HN 0.177 8.492 8.360 -0.000 0.045 0.411 44 T N -3.551 111.043 114.554 0.066 0.000 2.902 44 T HA -0.048 4.337 4.350 0.059 0.000 0.287 44 T C -0.149 174.579 174.700 0.047 0.000 1.048 44 T CA -0.372 61.765 62.100 0.062 0.000 0.941 44 T CB 1.129 70.037 68.868 0.066 0.000 1.432 44 T HN -0.363 7.892 8.240 0.067 0.025 0.586 45 K N 0.192 120.623 120.400 0.051 0.000 2.763 45 K HA 0.147 4.509 4.320 0.071 0.000 0.207 45 K C -0.507 176.186 176.600 0.155 0.000 1.532 45 K CA 0.688 57.022 56.287 0.079 0.000 1.059 45 K CB 0.940 33.479 32.500 0.065 0.000 1.854 45 K HN 0.387 8.661 8.250 0.040 0.000 0.497 46 H N 0.733 119.802 119.070 -0.002 0.000 3.738 46 H HA 0.192 4.745 4.556 -0.004 0.000 0.340 46 H C -2.594 172.726 175.328 -0.012 0.000 1.325 46 H CA -0.865 55.180 56.048 -0.005 0.000 1.413 46 H CB 0.597 30.358 29.762 -0.003 0.000 2.689 46 H HN 0.033 8.371 8.280 0.097 0.000 0.628 47 P HA 0.060 4.478 4.420 -0.003 0.000 0.272 47 P C -0.431 176.835 177.300 -0.058 0.000 1.240 47 P CA -0.570 62.505 63.100 -0.042 0.000 0.791 47 P CB 0.807 32.461 31.700 -0.078 0.000 0.978 48 K N 0.498 120.882 120.400 -0.027 0.000 2.213 48 K HA -0.232 4.091 4.320 0.005 0.000 0.243 48 K C 1.120 177.690 176.600 -0.050 0.000 1.085 48 K CA 0.591 56.866 56.287 -0.020 0.000 0.818 48 K CB 0.256 32.749 32.500 -0.012 0.000 1.106 48 K HN -0.067 8.172 8.250 -0.020 0.000 0.520 49 K N -1.706 118.673 120.400 -0.036 0.000 2.218 49 K HA -0.166 4.123 4.320 -0.052 0.000 0.205 49 K C 0.605 177.172 176.600 -0.055 0.000 1.046 49 K CA 1.089 57.351 56.287 -0.043 0.000 0.933 49 K CB -0.147 32.338 32.500 -0.025 0.000 0.728 49 K HN 0.283 8.521 8.250 -0.020 0.000 0.454 50 G N -3.679 105.089 108.800 -0.053 0.000 2.971 50 G HA2 0.172 4.092 3.960 -0.066 0.000 0.235 50 G HA3 0.172 4.101 3.960 -0.050 0.000 0.235 50 G C -1.528 173.322 174.900 -0.083 0.000 1.351 50 G CA -1.327 43.736 45.100 -0.062 0.000 1.039 50 G HN -0.712 7.520 8.290 -0.044 0.032 0.563 51 V N -1.626 118.235 119.914 -0.088 0.000 3.584 51 V HA -0.436 3.622 4.120 -0.103 0.000 0.512 51 V C -0.944 175.040 176.094 -0.183 0.000 0.682 51 V CA 0.817 63.050 62.300 -0.111 0.000 2.064 51 V CB 0.162 31.934 31.823 -0.084 0.000 2.486 51 V HN 0.198 8.343 8.190 -0.075 0.000 0.511 52 E N 2.971 123.015 120.200 -0.259 0.000 6.621 52 E HA -0.250 3.708 4.350 -0.654 0.000 0.289 52 E C -0.454 175.861 176.600 -0.475 0.000 1.257 52 E CA 0.848 56.938 56.400 -0.517 0.000 1.311 52 E CB 0.405 29.794 29.700 -0.518 0.000 0.936 52 E HN 0.123 8.359 8.360 -0.207 0.000 0.298 53 K N 0.753 120.878 120.400 -0.459 0.000 2.217 53 K HA -0.189 4.031 4.320 -0.167 0.000 0.202 53 K C -0.504 175.993 176.600 -0.172 0.000 1.051 53 K CA 1.445 57.596 56.287 -0.227 0.000 0.952 53 K CB 0.168 32.610 32.500 -0.097 0.000 0.736 53 K HN 0.222 8.172 8.250 -0.501 0.000 0.453 54 Y N -4.647 115.619 120.300 -0.057 0.000 2.408 54 Y HA 0.132 4.642 4.550 -0.066 0.000 0.324 54 Y C -0.023 175.842 175.900 -0.059 0.000 1.302 54 Y CA -1.111 56.949 58.100 -0.067 0.000 1.384 54 Y CB 0.857 39.263 38.460 -0.090 0.000 1.367 54 Y HN -0.681 6.931 8.280 -1.068 0.027 0.525 55 G N -1.245 107.670 108.800 0.192 0.000 1.676 55 G HA2 -0.236 3.810 3.960 0.144 0.000 0.199 55 G HA3 -0.236 3.745 3.960 0.035 0.000 0.199 55 G C -1.711 173.218 174.900 0.049 0.000 1.990 55 G CA 0.281 45.441 45.100 0.101 0.000 1.393 55 G HN 0.257 8.665 8.290 0.196 0.000 0.449 56 P HA -0.190 4.237 4.420 0.013 0.000 0.215 56 P C 1.136 178.461 177.300 0.041 0.000 1.157 56 P CA 2.775 65.881 63.100 0.009 0.000 0.874 56 P CB -0.027 31.659 31.700 -0.024 0.000 0.790 57 E N -2.614 117.611 120.200 0.041 0.000 2.110 57 E HA -0.356 4.039 4.350 0.075 0.000 0.193 57 E C 2.064 178.718 176.600 0.090 0.000 0.988 57 E CA 3.741 60.177 56.400 0.061 0.000 0.804 57 E CB -1.030 28.689 29.700 0.031 0.000 0.745 57 E HN 0.434 8.809 8.360 0.026 0.000 0.458 58 A N -1.556 121.304 122.820 0.067 0.000 1.872 58 A HA -0.278 4.073 4.320 0.051 0.000 0.214 58 A C 2.044 179.695 177.584 0.111 0.000 1.187 58 A CA 3.073 55.150 52.037 0.066 0.000 0.614 58 A CB -0.615 18.397 19.000 0.021 0.000 0.826 58 A HN -0.606 7.484 8.150 0.061 0.097 0.442 59 S N -0.980 114.771 115.700 0.084 0.000 2.371 59 S HA -0.350 4.163 4.470 0.072 0.000 0.224 59 S C 2.054 176.704 174.600 0.084 0.000 1.029 59 S CA 3.677 61.923 58.200 0.075 0.000 0.978 59 S CB 0.060 63.294 63.200 0.055 0.000 0.833 59 S HN -0.065 8.287 8.310 0.070 0.000 0.466 60 A N 2.133 125.007 122.820 0.091 0.000 1.877 60 A HA -0.308 4.043 4.320 0.052 0.000 0.216 60 A C 1.190 178.833 177.584 0.099 0.000 1.186 60 A CA 3.139 55.225 52.037 0.081 0.000 0.620 60 A CB -0.614 18.432 19.000 0.078 0.000 0.822 60 A HN 0.640 8.722 8.150 0.087 0.120 0.443 61 F N -1.314 118.641 119.950 0.008 0.000 2.043 61 F HA -0.476 4.055 4.527 0.008 0.000 0.297 61 F C 1.498 177.303 175.800 0.008 0.000 1.121 61 F CA 3.656 61.660 58.000 0.007 0.000 1.199 61 F CB 0.042 39.045 39.000 0.005 0.000 0.968 61 F HN -0.115 8.352 8.300 0.279 0.000 0.478 62 T N 0.441 115.047 114.554 0.087 0.000 2.699 62 T HA -0.583 3.728 4.350 -0.064 0.000 0.268 62 T C 1.606 176.249 174.700 -0.094 0.000 1.036 62 T CA 5.020 67.112 62.100 -0.014 0.000 1.147 62 T CB -0.402 68.511 68.868 0.075 0.000 0.862 62 T HN -0.639 7.754 8.240 0.255 0.000 0.446 63 K N -0.035 120.334 120.400 -0.051 0.000 2.155 63 K HA -0.323 3.970 4.320 -0.044 0.000 0.203 63 K C 1.841 178.385 176.600 -0.094 0.000 1.052 63 K CA 2.631 58.888 56.287 -0.051 0.000 0.948 63 K CB -0.276 32.217 32.500 -0.012 0.000 0.728 63 K HN -0.696 7.466 8.250 -0.006 0.084 0.448 64 K N 0.387 120.703 120.400 -0.140 0.000 2.026 64 K HA -0.277 3.987 4.320 -0.094 0.000 0.208 64 K C 2.677 179.149 176.600 -0.214 0.000 1.048 64 K CA 2.812 59.001 56.287 -0.162 0.000 0.929 64 K CB -0.375 32.018 32.500 -0.179 0.000 0.713 64 K HN 0.144 8.082 8.250 -0.132 0.234 0.439 65 M N -1.163 118.228 119.600 -0.348 0.000 2.067 65 M HA -0.325 4.000 4.480 -0.257 0.000 0.260 65 M C 2.192 178.401 176.300 -0.152 0.000 1.069 65 M CA 4.270 59.397 55.300 -0.289 0.000 1.117 65 M CB 0.230 32.601 32.600 -0.381 0.000 1.334 65 M HN -0.067 7.934 8.290 -0.481 0.000 0.407 66 V N -4.437 115.402 119.914 -0.125 0.000 2.343 66 V HA -0.268 3.815 4.120 -0.061 0.000 0.247 66 V C 1.673 177.730 176.094 -0.061 0.000 1.051 66 V CA 3.075 65.331 62.300 -0.074 0.000 1.036 66 V CB -0.857 30.931 31.823 -0.059 0.000 0.654 66 V HN -0.703 7.398 8.190 -0.149 0.000 0.451 67 E N -1.669 118.493 120.200 -0.063 0.000 2.072 67 E HA -0.230 4.099 4.350 -0.036 0.000 0.191 67 E C 1.382 177.955 176.600 -0.044 0.000 0.985 67 E CA 2.160 58.533 56.400 -0.045 0.000 0.801 67 E CB -0.094 29.583 29.700 -0.039 0.000 0.750 67 E HN -0.077 8.131 8.360 -0.077 0.106 0.452 68 N N -2.204 116.461 118.700 -0.058 0.000 2.270 68 N HA -0.141 4.577 4.740 -0.035 0.000 0.181 68 N C -0.126 175.359 175.510 -0.040 0.000 1.016 68 N CA 1.559 54.580 53.050 -0.048 0.000 0.870 68 N CB 0.874 39.325 38.487 -0.060 0.000 0.979 68 N HN -0.215 8.010 8.380 -0.078 0.108 0.431 69 A N -0.876 121.916 122.820 -0.047 0.000 2.451 69 A HA -0.052 4.252 4.320 -0.027 0.000 0.266 69 A C -0.286 177.283 177.584 -0.025 0.000 1.119 69 A CA -0.066 51.951 52.037 -0.033 0.000 0.786 69 A CB -0.199 18.781 19.000 -0.032 0.000 1.061 69 A HN -0.139 7.766 8.150 -0.061 0.209 0.503 70 K N 2.291 122.680 120.400 -0.018 0.000 2.281 70 K HA -0.290 4.020 4.320 -0.017 0.000 0.203 70 K C -0.208 176.381 176.600 -0.018 0.000 1.046 70 K CA 2.097 58.375 56.287 -0.016 0.000 0.938 70 K CB 0.249 32.742 32.500 -0.011 0.000 0.737 70 K HN 0.453 8.693 8.250 -0.016 0.000 0.458 71 K N -2.323 118.066 120.400 -0.018 0.000 2.498 71 K HA 0.133 4.436 4.320 -0.029 0.000 0.254 71 K C -2.550 174.035 176.600 -0.025 0.000 0.933 71 K CA -0.460 55.813 56.287 -0.024 0.000 0.806 71 K CB 2.833 35.321 32.500 -0.020 0.000 1.301 71 K HN -0.661 7.529 8.250 -0.015 0.050 0.432 72 I N 3.132 123.673 120.570 -0.048 0.000 2.530 72 I HA 0.564 4.924 4.170 -0.011 -0.197 0.297 72 I C -1.371 174.678 176.117 -0.113 0.000 1.011 72 I CA -1.692 59.574 61.300 -0.057 0.000 1.107 72 I CB 3.217 41.165 38.000 -0.087 0.000 1.285 72 I HN -0.010 8.166 8.210 -0.057 0.000 0.436 73 E N 3.700 123.825 120.200 -0.125 0.000 2.248 73 E HA 0.444 4.613 4.350 -0.302 0.000 0.267 73 E C -1.224 175.119 176.600 -0.429 0.000 0.877 73 E CA -1.386 54.808 56.400 -0.343 0.000 0.759 73 E CB 3.211 32.592 29.700 -0.531 0.000 1.182 73 E HN -0.134 8.190 8.360 0.008 0.040 0.418 74 V N -1.613 118.018 119.914 -0.473 0.000 2.680 74 V HA 1.015 5.349 4.120 -0.197 -0.332 0.309 74 V C -1.658 174.187 176.094 -0.416 0.000 1.052 74 V CA -2.766 59.282 62.300 -0.420 0.000 0.908 74 V CB 3.490 34.915 31.823 -0.663 0.000 1.001 74 V HN -0.134 7.791 8.190 -0.442 0.000 0.431 75 E N 2.956 123.043 120.200 -0.188 0.000 2.235 75 E HA 0.371 4.604 4.350 -0.194 0.000 0.252 75 E C -1.525 175.069 176.600 -0.010 0.000 0.886 75 E CA -2.059 54.291 56.400 -0.083 0.000 0.767 75 E CB 3.041 32.794 29.700 0.089 0.000 1.205 75 E HN -0.286 8.168 8.360 0.026 -0.078 0.421 76 F N 4.468 124.459 119.950 0.068 0.000 2.444 76 F HA 0.108 4.838 4.527 -0.021 -0.216 0.331 76 F C 1.033 176.845 175.800 0.020 0.000 1.167 76 F CA -0.152 57.855 58.000 0.010 0.000 1.262 76 F CB 0.904 39.889 39.000 -0.025 0.000 1.196 76 F HN 0.412 8.646 8.300 -0.109 0.000 0.583 77 D N -0.183 120.339 120.400 0.205 0.000 2.314 77 D HA -0.052 4.670 4.640 0.137 0.000 0.252 77 D C 0.322 176.672 176.300 0.082 0.000 1.295 77 D CA -0.375 53.689 54.000 0.107 0.000 0.995 77 D CB 1.034 41.847 40.800 0.023 0.000 1.125 77 D HN -0.237 8.263 8.370 0.216 0.000 0.537 78 K N -2.404 118.021 120.400 0.041 0.000 2.355 78 K HA 0.220 4.564 4.320 0.039 0.000 0.198 78 K C 0.062 176.662 176.600 0.001 0.000 1.039 78 K CA -0.869 55.434 56.287 0.027 0.000 1.075 78 K CB 0.227 32.743 32.500 0.027 0.000 0.870 78 K HN 0.068 8.336 8.250 0.030 0.000 0.540 79 G N 0.559 109.344 108.800 -0.025 0.000 2.549 79 G HA2 0.167 4.110 3.960 -0.028 0.000 0.219 79 G HA3 0.167 4.082 3.960 -0.075 0.000 0.219 79 G C -0.018 174.851 174.900 -0.051 0.000 1.677 79 G CA 0.293 45.366 45.100 -0.045 0.000 0.929 79 G HN -0.517 7.873 8.290 -0.028 -0.117 0.549 80 Q N 0.540 120.297 119.800 -0.072 0.000 2.061 80 Q HA -0.085 4.214 4.340 -0.068 0.000 0.195 80 Q C 0.959 176.891 176.000 -0.113 0.000 0.967 80 Q CA 1.483 57.238 55.803 -0.080 0.000 0.829 80 Q CB 1.156 29.848 28.738 -0.076 0.000 0.900 80 Q HN -0.516 7.850 8.270 -0.089 -0.150 0.450 81 R N -6.954 113.478 120.500 -0.113 0.000 3.785 81 R HA -0.381 4.080 4.340 -0.068 -0.162 0.476 81 R C -1.977 174.163 176.300 -0.267 0.000 0.905 81 R CA 1.853 57.848 56.100 -0.174 0.000 1.412 81 R CB -1.326 28.812 30.300 -0.271 0.000 2.077 81 R HN 0.103 8.554 8.270 -0.089 -0.235 0.504 82 T N -6.729 107.710 114.554 -0.191 0.000 3.395 82 T HA 0.373 4.805 4.350 -0.179 -0.190 0.330 82 T C -1.462 173.178 174.700 -0.101 0.000 1.076 82 T CA -2.270 59.725 62.100 -0.175 0.000 1.070 82 T CB 2.793 71.532 68.868 -0.213 0.000 1.119 82 T HN -0.707 7.324 8.240 -0.147 0.121 0.462 83 D N 4.789 125.148 120.400 -0.067 0.000 2.440 83 D HA 0.022 4.642 4.640 -0.033 0.000 0.269 83 D C 2.031 178.328 176.300 -0.006 0.000 1.249 83 D CA -0.631 53.352 54.000 -0.028 0.000 1.055 83 D CB 1.366 42.160 40.800 -0.011 0.000 1.104 83 D HN 0.115 8.442 8.370 -0.073 0.000 0.561 84 K N 0.938 121.351 120.400 0.021 0.000 2.034 84 K HA -0.370 3.937 4.320 -0.021 0.000 0.214 84 K C 1.418 178.018 176.600 -0.001 0.000 1.051 84 K CA 2.541 58.834 56.287 0.012 0.000 0.931 84 K CB -0.751 31.773 32.500 0.040 0.000 0.715 84 K HN 0.465 8.730 8.250 0.025 0.000 0.446 85 Y N -0.975 119.296 120.300 -0.049 0.000 2.632 85 Y HA -0.194 4.334 4.550 -0.037 0.000 0.301 85 Y C -0.295 175.570 175.900 -0.059 0.000 1.172 85 Y CA 0.603 58.676 58.100 -0.046 0.000 1.328 85 Y CB -0.375 38.061 38.460 -0.041 0.000 1.016 85 Y HN -0.612 7.824 8.280 0.260 0.000 0.529 86 G N -2.627 106.191 108.800 0.029 0.000 2.179 86 G HA2 -0.479 3.494 3.960 -0.073 0.000 0.257 86 G HA3 -0.479 3.455 3.960 -0.044 0.000 0.257 86 G C -0.928 173.938 174.900 -0.058 0.000 1.010 86 G CA 0.128 45.205 45.100 -0.038 0.000 0.736 86 G HN 0.057 8.109 8.290 0.023 0.251 0.513 87 R N -2.091 118.395 120.500 -0.023 0.000 2.905 87 R HA -0.163 4.230 4.340 -0.062 -0.090 0.273 87 R C 0.629 176.814 176.300 -0.192 0.000 1.033 87 R CA -0.121 55.935 56.100 -0.074 0.000 1.182 87 R CB 0.432 30.707 30.300 -0.042 0.000 1.097 87 R HN -0.514 7.734 8.270 0.034 0.042 0.504 88 G N -1.746 106.880 108.800 -0.290 0.000 2.393 88 G HA2 0.213 3.924 3.960 -0.414 0.000 0.311 88 G HA3 0.213 3.512 3.960 -1.101 0.000 0.311 88 G C -1.130 173.715 174.900 -0.092 0.000 1.067 88 G CA -0.512 44.313 45.100 -0.458 0.000 1.000 88 G HN 0.271 8.350 8.290 -0.222 0.077 0.422 89 L N 6.984 128.224 121.223 0.028 0.000 2.480 89 L HA 0.139 4.457 4.340 -0.037 0.000 0.243 89 L C -1.985 174.953 176.870 0.113 0.000 1.315 89 L CA -0.808 54.052 54.840 0.032 0.000 1.231 89 L CB -2.924 39.119 42.059 -0.026 0.000 1.444 89 L HN -0.362 7.851 8.230 -0.028 0.000 0.409 90 A N -0.485 122.349 122.820 0.023 0.000 2.593 90 A HA 0.544 4.840 4.320 -0.265 -0.135 0.290 90 A C -1.718 175.772 177.584 -0.156 0.000 1.126 90 A CA -1.273 50.688 52.037 -0.126 0.000 0.695 90 A CB 4.055 22.913 19.000 -0.236 0.000 1.290 90 A HN -0.441 7.693 8.150 0.058 0.051 0.414 91 Y N -2.499 117.894 120.300 0.154 0.000 2.313 91 Y HA 0.132 4.810 4.550 0.152 -0.036 0.332 91 Y C -0.940 175.120 175.900 0.267 0.000 1.071 91 Y CA -0.959 57.266 58.100 0.209 0.000 1.169 91 Y CB 0.996 39.611 38.460 0.259 0.000 1.192 91 Y HN -0.376 8.081 8.280 0.294 0.000 0.487 92 I N 2.407 123.156 120.570 0.299 0.000 2.325 92 I HA 0.155 4.561 4.170 0.156 -0.142 0.291 92 I C -0.535 175.756 176.117 0.290 0.000 1.019 92 I CA -0.560 60.868 61.300 0.213 0.000 1.302 92 I CB 0.206 38.243 38.000 0.061 0.000 1.401 92 I HN 0.352 8.865 8.210 0.234 -0.162 0.485 93 Y N 7.601 127.882 120.300 -0.031 0.000 2.432 93 Y HA 0.455 5.181 4.550 -0.001 -0.176 0.322 93 Y C -0.604 175.265 175.900 -0.051 0.000 1.246 93 Y CA -3.064 55.022 58.100 -0.023 0.000 1.268 93 Y CB 2.466 40.914 38.460 -0.019 0.000 1.276 93 Y HN 0.956 9.376 8.280 0.426 0.115 0.499 94 A N -1.494 121.387 122.820 0.101 0.000 2.446 94 A HA 0.328 4.810 4.320 0.019 -0.150 0.282 94 A C -0.662 176.934 177.584 0.020 0.000 1.102 94 A CA -1.067 50.983 52.037 0.022 0.000 0.737 94 A CB 2.074 21.048 19.000 -0.043 0.000 1.212 94 A HN 0.919 8.995 8.150 0.091 0.128 0.434 95 D N 4.233 124.645 120.400 0.020 0.000 3.079 95 D HA -0.392 4.253 4.640 0.009 0.000 0.214 95 D C 0.189 176.510 176.300 0.036 0.000 1.145 95 D CA 1.464 55.474 54.000 0.015 0.000 0.958 95 D CB -0.310 40.491 40.800 0.000 0.000 1.117 95 D HN 0.598 8.977 8.370 0.015 0.000 0.416 96 G N -6.072 102.774 108.800 0.077 0.000 2.154 96 G HA2 -0.386 3.896 3.960 0.142 0.000 0.186 96 G HA3 -0.386 3.617 3.960 0.071 0.000 0.186 96 G C -1.369 173.607 174.900 0.127 0.000 1.000 96 G CA -0.190 44.976 45.100 0.110 0.000 0.664 96 G HN 0.368 8.650 8.290 0.096 0.066 0.513 97 K N 0.374 120.823 120.400 0.082 0.000 2.443 97 K HA 0.290 4.571 4.320 -0.065 0.000 0.252 97 K C -1.109 175.368 176.600 -0.204 0.000 0.933 97 K CA -1.742 54.516 56.287 -0.048 0.000 0.792 97 K CB 2.898 35.371 32.500 -0.044 0.000 1.185 97 K HN -0.577 7.604 8.250 0.086 0.121 0.425 98 M N 4.683 123.935 119.600 -0.581 0.000 2.364 98 M HA -0.204 3.779 4.480 -0.992 -0.098 0.342 98 M C 0.668 176.807 176.300 -0.267 0.000 1.601 98 M CA 1.052 55.873 55.300 -0.797 0.000 1.156 98 M CB -1.400 30.605 32.600 -0.991 0.000 1.912 98 M HN 0.752 8.715 8.290 -0.545 0.000 0.460 99 V N 5.148 124.993 119.914 -0.115 0.000 2.392 99 V HA -0.479 3.633 4.120 -0.014 0.000 0.249 99 V C 1.525 177.656 176.094 0.061 0.000 1.059 99 V CA 2.693 64.985 62.300 -0.014 0.000 1.051 99 V CB -0.912 30.901 31.823 -0.017 0.000 0.658 99 V HN 0.879 8.902 8.190 -0.089 0.113 0.455 100 N N -0.937 117.798 118.700 0.059 0.000 2.061 100 N HA -0.419 4.395 4.740 0.124 0.000 0.193 100 N C 1.770 177.326 175.510 0.076 0.000 1.030 100 N CA 3.690 56.808 53.050 0.114 0.000 0.856 100 N CB -0.881 37.744 38.487 0.230 0.000 1.023 100 N HN -0.454 7.931 8.380 0.039 0.019 0.424 101 E N 0.766 120.961 120.200 -0.009 0.000 2.153 101 E HA -0.340 4.000 4.350 -0.017 0.000 0.194 101 E C 1.578 178.192 176.600 0.024 0.000 0.988 101 E CA 2.885 59.261 56.400 -0.040 0.000 0.811 101 E CB -0.268 29.333 29.700 -0.164 0.000 0.746 101 E HN -0.594 7.721 8.360 -0.074 0.000 0.466 102 A N 0.044 122.910 122.820 0.076 0.000 1.845 102 A HA -0.283 4.108 4.320 0.119 0.000 0.215 102 A C 2.267 179.930 177.584 0.132 0.000 1.195 102 A CA 3.237 55.381 52.037 0.178 0.000 0.616 102 A CB -0.883 18.349 19.000 0.386 0.000 0.832 102 A HN -0.622 7.435 8.150 0.054 0.126 0.443 103 L N -2.424 118.907 121.223 0.180 0.000 2.042 103 L HA -0.425 3.808 4.340 -0.178 0.000 0.210 103 L C 2.661 179.528 176.870 -0.005 0.000 1.076 103 L CA 3.776 58.629 54.840 0.021 0.000 0.749 103 L CB -0.424 41.694 42.059 0.098 0.000 0.893 103 L HN -0.464 7.928 8.230 0.270 0.000 0.432 104 V N -1.093 118.854 119.914 0.054 0.000 2.358 104 V HA -0.372 3.972 4.120 0.057 -0.189 0.246 104 V C 2.415 178.623 176.094 0.190 0.000 1.047 104 V CA 3.968 66.324 62.300 0.093 0.000 1.035 104 V CB -0.376 31.501 31.823 0.091 0.000 0.658 104 V HN -0.085 8.141 8.190 0.072 0.007 0.452 105 R N -1.344 119.228 120.500 0.119 0.000 2.119 105 R HA -0.146 4.448 4.340 0.120 -0.182 0.222 105 R C 1.474 177.856 176.300 0.137 0.000 1.088 105 R CA 2.126 58.291 56.100 0.108 0.000 0.984 105 R CB -0.199 30.123 30.300 0.036 0.000 0.884 105 R HN 0.205 8.326 8.270 0.077 0.196 0.447 106 Q N -3.379 116.470 119.800 0.082 0.000 2.033 106 Q HA -0.079 4.285 4.340 0.040 0.000 0.196 106 Q C 1.028 177.163 176.000 0.226 0.000 0.970 106 Q CA 2.798 58.620 55.803 0.033 0.000 0.828 106 Q CB 1.518 30.118 28.738 -0.229 0.000 0.895 106 Q HN 0.261 8.359 8.270 0.036 0.194 0.440 107 G N -3.744 105.133 108.800 0.129 0.000 2.738 107 G HA2 -0.217 3.535 3.960 -0.347 0.000 0.195 107 G HA3 -0.217 4.166 3.960 0.133 -0.343 0.195 107 G C -0.002 174.608 174.900 -0.483 0.000 1.001 107 G CA 0.131 45.154 45.100 -0.128 0.000 0.759 107 G HN 0.133 8.313 8.290 0.001 0.111 0.494 108 L N -0.854 120.191 121.223 -0.296 0.000 2.081 108 L HA -0.307 3.888 4.340 -0.242 0.000 0.212 108 L C -0.847 175.853 176.870 -0.284 0.000 1.080 108 L CA 1.935 56.618 54.840 -0.263 0.000 0.754 108 L CB -0.206 41.724 42.059 -0.214 0.000 0.893 108 L HN -0.436 7.642 8.230 -0.254 0.000 0.433 109 A N -7.238 115.423 122.820 -0.265 0.000 2.475 109 A HA 0.354 4.569 4.320 -0.272 -0.058 0.281 109 A C -2.091 175.329 177.584 -0.273 0.000 1.263 109 A CA -1.478 50.420 52.037 -0.231 0.000 0.776 109 A CB 2.950 21.895 19.000 -0.092 0.000 1.347 109 A HN -0.616 7.279 8.150 -0.228 0.118 0.443 110 K N -3.179 117.119 120.400 -0.169 0.000 2.556 110 K HA 0.279 4.578 4.320 -0.035 0.000 0.274 110 K C -2.206 174.401 176.600 0.012 0.000 0.966 110 K CA -1.091 55.141 56.287 -0.092 0.000 0.865 110 K CB 2.806 35.206 32.500 -0.166 0.000 1.444 110 K HN -0.339 7.915 8.250 -0.127 -0.080 0.433 111 V N 2.307 122.262 119.914 0.070 0.000 2.427 111 V HA 0.280 4.727 4.120 0.096 -0.269 0.268 111 V C -0.960 175.187 176.094 0.088 0.000 1.046 111 V CA 0.202 62.557 62.300 0.091 0.000 0.970 111 V CB -1.236 30.649 31.823 0.104 0.000 1.001 111 V HN 0.393 8.643 8.190 0.099 0.000 0.476 112 A N 7.059 129.949 122.820 0.117 0.000 2.455 112 A HA 0.305 4.669 4.320 0.073 0.000 0.300 112 A C -1.820 175.937 177.584 0.289 0.000 1.040 112 A CA -1.002 51.128 52.037 0.156 0.000 0.697 112 A CB 3.314 22.434 19.000 0.201 0.000 1.265 112 A HN -0.006 8.219 8.150 0.124 0.000 0.407 113 Y N -1.412 118.934 120.300 0.078 0.000 2.809 113 Y HA -0.373 4.266 4.550 0.149 0.000 0.077 113 Y C -1.947 174.036 175.900 0.137 0.000 1.945 113 Y CA 0.291 58.462 58.100 0.119 0.000 1.154 113 Y CB -0.611 37.903 38.460 0.089 0.000 1.808 113 Y HN 0.429 8.651 8.280 -0.096 0.000 0.303 114 V N 2.051 122.141 119.914 0.293 0.000 2.966 114 V HA 0.088 4.277 4.120 0.116 0.000 0.288 114 V C -2.139 174.146 176.094 0.319 0.000 1.380 114 V CA -1.061 61.368 62.300 0.215 0.000 0.966 114 V CB 2.687 34.603 31.823 0.155 0.000 1.115 114 V HN -0.435 7.922 8.190 0.278 0.000 0.436 115 Y N 0.511 120.853 120.300 0.070 0.000 2.851 115 Y HA 0.265 4.845 4.550 0.051 0.000 0.359 115 Y C -2.020 173.912 175.900 0.054 0.000 1.231 115 Y CA -1.605 56.527 58.100 0.053 0.000 1.106 115 Y CB 0.925 39.407 38.460 0.037 0.000 1.409 115 Y HN -0.236 7.933 8.280 -0.186 0.000 0.454 116 K N -0.215 120.289 120.400 0.175 0.000 2.518 116 K HA -0.015 4.392 4.320 0.025 -0.072 0.276 116 K C -1.852 174.751 176.600 0.005 0.000 0.974 116 K CA 0.119 56.453 56.287 0.079 0.000 0.986 116 K CB -0.662 31.912 32.500 0.123 0.000 0.901 116 K HN 0.363 8.780 8.250 0.279 0.000 0.497 117 P HA 0.043 4.477 4.420 0.023 0.000 0.256 117 P C -1.766 175.516 177.300 -0.030 0.000 1.335 117 P CA -0.129 62.965 63.100 -0.010 0.000 0.808 117 P CB -0.288 31.410 31.700 -0.003 0.000 1.305 118 N N 1.612 120.258 118.700 -0.089 0.000 2.439 118 N HA -0.081 4.653 4.740 -0.010 0.000 0.249 118 N C -1.771 173.752 175.510 0.021 0.000 1.003 118 N CA 0.107 53.124 53.050 -0.054 0.000 0.942 118 N CB 0.575 38.975 38.487 -0.144 0.000 1.115 118 N HN 0.006 8.118 8.380 -0.171 0.166 0.505 119 N N -0.368 118.378 118.700 0.077 0.000 2.381 119 N HA 0.088 4.911 4.740 0.138 0.000 0.248 119 N C 1.118 176.694 175.510 0.111 0.000 1.430 119 N CA 0.034 53.149 53.050 0.107 0.000 0.993 119 N CB 0.585 39.121 38.487 0.081 0.000 1.352 119 N HN -0.026 8.400 8.380 0.076 0.000 0.520 120 T N 3.557 118.195 114.554 0.141 0.000 2.684 120 T HA -0.295 4.061 4.350 0.009 0.000 0.267 120 T C 0.497 175.175 174.700 -0.037 0.000 1.036 120 T CA 4.104 66.234 62.100 0.050 0.000 1.148 120 T CB -0.213 68.721 68.868 0.110 0.000 0.863 120 T HN 0.145 8.498 8.240 0.187 0.000 0.436 121 H N -0.996 118.056 119.070 -0.030 0.000 2.510 121 H HA 0.240 4.703 4.556 -0.156 0.000 0.266 121 H C -1.047 174.254 175.328 -0.045 0.000 1.146 121 H CA -1.516 54.414 56.048 -0.198 0.000 0.993 121 H CB 0.662 30.010 29.762 -0.690 0.000 1.727 121 H HN -0.494 7.944 8.280 0.265 0.000 0.590 122 E N 1.589 121.882 120.200 0.155 0.000 2.038 122 E HA -0.465 3.974 4.350 0.148 0.000 0.195 122 E C 1.488 178.133 176.600 0.075 0.000 1.000 122 E CA 4.078 60.553 56.400 0.124 0.000 0.803 122 E CB -0.057 29.709 29.700 0.111 0.000 0.750 122 E HN -0.598 7.665 8.360 0.150 0.187 0.448 123 Q N -3.058 116.778 119.800 0.060 0.000 2.226 123 Q HA -0.271 4.087 4.340 0.030 0.000 0.204 123 Q C 2.385 178.386 176.000 0.001 0.000 0.975 123 Q CA 2.959 58.781 55.803 0.032 0.000 0.866 123 Q CB -0.799 27.958 28.738 0.031 0.000 0.915 123 Q HN 0.386 8.699 8.270 0.072 0.000 0.440 124 L N -0.646 120.564 121.223 -0.022 0.000 2.068 124 L HA -0.187 4.088 4.340 -0.108 0.000 0.204 124 L C 1.495 178.302 176.870 -0.105 0.000 1.076 124 L CA 2.976 57.741 54.840 -0.125 0.000 0.753 124 L CB -0.078 41.767 42.059 -0.357 0.000 0.910 124 L HN -0.508 7.597 8.230 0.021 0.138 0.439 125 L N -1.962 119.229 121.223 -0.054 0.000 2.240 125 L HA -0.287 4.038 4.340 -0.025 0.000 0.211 125 L C 2.060 178.948 176.870 0.030 0.000 1.106 125 L CA 2.999 57.839 54.840 0.001 0.000 0.793 125 L CB -0.392 41.710 42.059 0.071 0.000 0.927 125 L HN 0.300 8.514 8.230 -0.027 0.000 0.446 126 R N -0.452 120.066 120.500 0.030 0.000 2.103 126 R HA -0.380 3.988 4.340 0.048 0.000 0.242 126 R C 2.271 178.581 176.300 0.016 0.000 1.142 126 R CA 3.967 60.086 56.100 0.033 0.000 0.960 126 R CB -0.225 30.093 30.300 0.030 0.000 0.858 126 R HN 0.461 8.617 8.270 0.028 0.131 0.439 127 K N -2.094 118.303 120.400 -0.003 0.000 2.044 127 K HA -0.140 4.169 4.320 -0.019 0.000 0.204 127 K C 2.159 178.747 176.600 -0.020 0.000 1.049 127 K CA 2.052 58.328 56.287 -0.019 0.000 0.945 127 K CB -0.685 31.797 32.500 -0.030 0.000 0.724 127 K HN -0.711 7.525 8.250 -0.010 0.008 0.440 128 S N 0.057 115.749 115.700 -0.014 0.000 2.402 128 S HA -0.387 4.073 4.470 -0.017 0.000 0.233 128 S C 1.784 176.417 174.600 0.056 0.000 1.030 128 S CA 3.475 61.677 58.200 0.003 0.000 1.003 128 S CB -0.348 62.852 63.200 -0.000 0.000 0.813 128 S HN -0.515 7.781 8.310 -0.023 0.000 0.477 129 E N 2.349 122.597 120.200 0.081 0.000 2.014 129 E HA -0.198 4.335 4.350 0.305 0.000 0.190 129 E C 1.722 178.375 176.600 0.088 0.000 0.980 129 E CA 2.736 59.236 56.400 0.166 0.000 0.807 129 E CB 0.203 29.988 29.700 0.142 0.000 0.770 129 E HN -0.035 8.337 8.360 0.055 0.021 0.451 130 A N -1.486 121.347 122.820 0.022 0.000 1.969 130 A HA -0.273 4.036 4.320 -0.018 0.000 0.218 130 A C 2.271 179.784 177.584 -0.119 0.000 1.169 130 A CA 2.959 54.976 52.037 -0.033 0.000 0.635 130 A CB -0.665 18.324 19.000 -0.018 0.000 0.810 130 A HN -0.571 7.598 8.150 0.031 0.000 0.445 131 Q N -1.452 118.279 119.800 -0.116 0.000 2.050 131 Q HA -0.315 3.944 4.340 -0.136 0.000 0.202 131 Q C 2.089 177.919 176.000 -0.284 0.000 0.980 131 Q CA 2.720 58.430 55.803 -0.154 0.000 0.840 131 Q CB -0.808 27.867 28.738 -0.105 0.000 0.898 131 Q HN 0.627 8.722 8.270 -0.069 0.134 0.424 132 A N -1.383 121.202 122.820 -0.392 0.000 2.067 132 A HA -0.228 3.743 4.320 -0.582 0.000 0.217 132 A C 1.668 178.362 177.584 -1.483 0.000 1.156 132 A CA 2.166 53.730 52.037 -0.788 0.000 0.683 132 A CB -0.541 18.125 19.000 -0.556 0.000 0.808 132 A HN -0.608 7.389 8.150 -0.254 0.000 0.455 133 K N -0.751 119.003 120.400 -1.078 0.000 2.001 133 K HA -0.287 3.447 4.320 -0.978 0.000 0.208 133 K C 2.958 179.318 176.600 -0.401 0.000 1.048 133 K CA 3.352 59.220 56.287 -0.699 0.000 0.932 133 K CB 0.062 32.485 32.500 -0.128 0.000 0.715 133 K HN -0.309 7.426 8.250 -0.641 0.131 0.437 134 K N -0.498 119.730 120.400 -0.287 0.000 2.152 134 K HA -0.243 4.000 4.320 -0.128 0.000 0.206 134 K C 1.431 177.909 176.600 -0.203 0.000 1.048 134 K CA 2.517 58.694 56.287 -0.184 0.000 0.933 134 K CB -0.330 32.086 32.500 -0.139 0.000 0.721 134 K HN -0.303 7.781 8.250 -0.277 0.000 0.447 135 E N -4.103 115.917 120.200 -0.299 0.000 2.472 135 E HA 0.024 4.271 4.350 -0.172 0.000 0.196 135 E C -0.693 175.726 176.600 -0.303 0.000 1.033 135 E CA -0.569 55.677 56.400 -0.256 0.000 0.886 135 E CB 0.103 29.661 29.700 -0.237 0.000 0.944 135 E HN -0.696 7.407 8.360 -0.393 0.022 0.492 136 K N -2.654 117.450 120.400 -0.493 0.000 3.689 136 K HA -0.423 3.526 4.320 -0.673 -0.033 0.276 136 K C -0.492 175.922 176.600 -0.311 0.000 0.932 136 K CA 0.571 56.615 56.287 -0.406 0.000 0.758 136 K CB -2.681 29.810 32.500 -0.015 0.000 1.500 136 K HN -0.252 7.446 8.250 -0.606 0.188 0.448 137 L N -2.259 118.562 121.223 -0.671 0.000 1.924 137 L HA -0.368 3.906 4.340 -0.110 0.000 0.237 137 L C 0.452 177.484 176.870 0.270 0.000 1.090 137 L CA 2.859 57.634 54.840 -0.108 0.000 0.829 137 L CB 0.266 42.307 42.059 -0.029 0.000 0.903 137 L HN -0.286 7.095 8.230 -1.415 0.000 0.430 138 N N -4.927 114.093 118.700 0.533 0.000 2.342 138 N HA 0.102 4.977 4.740 0.224 0.000 0.293 138 N C -0.356 175.255 175.510 0.168 0.000 1.026 138 N CA -0.714 52.509 53.050 0.289 0.000 0.857 138 N CB 1.246 39.800 38.487 0.111 0.000 1.256 138 N HN -0.625 8.200 8.380 0.742 0.000 0.484 139 I N -5.699 114.930 120.570 0.098 0.000 5.442 139 I HA -0.490 3.717 4.170 0.062 0.000 0.157 139 I C -0.939 175.133 176.117 -0.076 0.000 1.809 139 I CA 1.620 62.906 61.300 -0.023 0.000 1.642 139 I CB -1.051 36.854 38.000 -0.158 0.000 3.315 139 I HN 0.463 8.753 8.210 0.133 0.000 0.201 140 W N 0.000 121.296 121.300 -0.007 0.000 2.388 140 W HA 0.000 4.645 4.660 -0.025 0.000 0.303 140 W CA 0.000 57.337 57.345 -0.014 0.000 1.226 140 W CB 0.000 29.447 29.460 -0.022 0.000 1.126 140 W HN 0.000 8.360 8.180 0.454 0.092 0.535