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 2vcd_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNKKADENKV KGEAFLTENK NKPGVVVLPS GLQYKVINSG NGVKPGKSDT DATA SEQUENCE VTVEYTGRLI DGTVFDSTEK TGKPATFQVS QVIPGWTEAL QLMPAGSTWE DATA SEQUENCE IYVPSGLAYG PRSVGGPIGP NETLIFKIHL ISVKKSS 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 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 1 F C 0.000 175.792 175.800 -0.013 0.000 0.967 1 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 1 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 2 N N 2.585 121.359 118.700 0.123 0.000 2.443 2 N HA -0.297 4.491 4.740 0.081 0.000 0.184 2 N C 1.178 176.709 175.510 0.036 0.000 1.037 2 N CA 2.174 55.266 53.050 0.071 0.000 0.896 2 N CB -0.387 38.127 38.487 0.045 0.000 0.959 2 N HN 0.418 8.859 8.380 0.100 0.000 0.442 3 K N 0.174 120.582 120.400 0.014 0.000 2.089 3 K HA -0.356 3.960 4.320 -0.007 0.000 0.210 3 K C 1.993 178.601 176.600 0.013 0.000 1.048 3 K CA 2.969 59.255 56.287 -0.002 0.000 0.926 3 K CB -0.170 32.312 32.500 -0.030 0.000 0.714 3 K HN 0.109 8.304 8.250 -0.001 0.054 0.448 4 K N -1.892 118.528 120.400 0.033 0.000 2.097 4 K HA -0.233 4.098 4.320 0.018 0.000 0.206 4 K C 1.681 178.290 176.600 0.015 0.000 1.049 4 K CA 2.182 58.486 56.287 0.028 0.000 0.933 4 K CB -0.569 31.959 32.500 0.048 0.000 0.717 4 K HN -0.450 7.728 8.250 0.055 0.104 0.442 5 A N -1.299 121.534 122.820 0.021 0.000 1.948 5 A HA -0.199 4.342 4.320 0.002 -0.219 0.220 5 A C 2.079 179.666 177.584 0.007 0.000 1.177 5 A CA 3.139 55.182 52.037 0.011 0.000 0.636 5 A CB -0.874 18.137 19.000 0.018 0.000 0.815 5 A HN -0.102 7.937 8.150 0.035 0.132 0.449 6 D N -2.748 117.657 120.400 0.008 0.000 2.144 6 D HA -0.258 4.387 4.640 0.008 0.000 0.200 6 D C 2.237 178.541 176.300 0.006 0.000 0.978 6 D CA 3.262 57.267 54.000 0.007 0.000 0.833 6 D CB -0.623 40.180 40.800 0.006 0.000 0.961 6 D HN -0.458 7.804 8.370 0.011 0.114 0.470 7 E N 0.265 120.467 120.200 0.004 0.000 2.028 7 E HA -0.365 3.989 4.350 0.007 0.000 0.191 7 E C 2.429 179.026 176.600 -0.005 0.000 0.988 7 E CA 3.062 59.463 56.400 0.002 0.000 0.799 7 E CB -0.177 29.523 29.700 -0.000 0.000 0.755 7 E HN -0.295 7.949 8.360 0.004 0.119 0.447 8 N N -1.118 117.572 118.700 -0.017 0.000 2.149 8 N HA -0.320 4.387 4.740 -0.055 0.000 0.188 8 N C 2.096 177.595 175.510 -0.017 0.000 1.019 8 N CA 2.619 55.647 53.050 -0.036 0.000 0.857 8 N CB -0.717 37.742 38.487 -0.047 0.000 0.997 8 N HN 0.015 8.387 8.380 -0.014 0.000 0.426 9 K N 1.907 122.306 120.400 -0.002 0.000 2.002 9 K HA -0.256 4.072 4.320 0.014 0.000 0.209 9 K C 2.052 178.666 176.600 0.024 0.000 1.048 9 K CA 3.632 59.927 56.287 0.012 0.000 0.930 9 K CB 0.009 32.516 32.500 0.012 0.000 0.714 9 K HN -0.140 7.919 8.250 -0.003 0.189 0.438 10 V N -0.053 119.874 119.914 0.023 0.000 2.323 10 V HA -0.312 3.829 4.120 0.034 0.000 0.244 10 V C 2.713 178.837 176.094 0.049 0.000 1.041 10 V CA 4.203 66.522 62.300 0.032 0.000 1.025 10 V CB -0.513 31.325 31.823 0.025 0.000 0.656 10 V HN 0.498 8.515 8.190 0.016 0.183 0.451 11 K N -0.668 119.758 120.400 0.044 0.000 2.057 11 K HA -0.370 4.003 4.320 0.088 0.000 0.207 11 K C 2.817 179.485 176.600 0.113 0.000 1.049 11 K CA 3.672 60.001 56.287 0.070 0.000 0.931 11 K CB -0.920 31.600 32.500 0.034 0.000 0.714 11 K HN 0.685 8.842 8.250 0.026 0.109 0.440 12 G N -0.990 107.846 108.800 0.060 0.000 2.404 12 G HA2 -0.249 3.825 3.960 0.030 0.000 0.215 12 G HA3 -0.249 3.760 3.960 0.082 0.000 0.215 12 G C 1.051 176.048 174.900 0.162 0.000 1.174 12 G CA 1.974 47.126 45.100 0.086 0.000 0.780 12 G HN 0.178 8.363 8.290 0.025 0.120 0.537 13 E N 1.865 122.127 120.200 0.103 0.000 2.153 13 E HA -0.456 3.950 4.350 0.093 0.000 0.194 13 E C 1.800 178.458 176.600 0.098 0.000 0.988 13 E CA 2.708 59.162 56.400 0.090 0.000 0.811 13 E CB -0.045 29.689 29.700 0.056 0.000 0.746 13 E HN 0.111 8.400 8.360 0.074 0.115 0.466 14 A N -1.353 121.534 122.820 0.113 0.000 1.970 14 A HA -0.138 4.217 4.320 0.059 0.000 0.216 14 A C 1.919 179.584 177.584 0.135 0.000 1.170 14 A CA 2.693 54.789 52.037 0.098 0.000 0.645 14 A CB -0.696 18.358 19.000 0.090 0.000 0.816 14 A HN 0.171 8.275 8.150 0.115 0.115 0.447 15 F N 1.438 121.406 119.950 0.031 0.000 2.075 15 F HA -0.420 4.138 4.527 0.053 0.000 0.297 15 F C 1.509 177.335 175.800 0.042 0.000 1.113 15 F CA 4.429 62.461 58.000 0.053 0.000 1.218 15 F CB 0.422 39.468 39.000 0.077 0.000 0.984 15 F HN 0.318 8.598 8.300 0.330 0.217 0.472 16 L N -2.662 118.687 121.223 0.211 0.000 2.056 16 L HA -0.368 3.968 4.340 -0.007 0.000 0.207 16 L C 2.093 178.933 176.870 -0.049 0.000 1.078 16 L CA 4.042 58.919 54.840 0.062 0.000 0.749 16 L CB -0.665 41.469 42.059 0.126 0.000 0.901 16 L HN 0.236 8.659 8.230 0.321 0.000 0.433 17 T N 0.614 115.162 114.554 -0.010 0.000 2.746 17 T HA -0.430 3.894 4.350 -0.044 0.000 0.267 17 T C 2.228 176.876 174.700 -0.086 0.000 1.039 17 T CA 4.855 66.932 62.100 -0.038 0.000 1.142 17 T CB -0.389 68.474 68.868 -0.007 0.000 0.866 17 T HN -0.432 7.835 8.240 0.045 0.000 0.444 18 E N 0.889 121.029 120.200 -0.100 0.000 2.051 18 E HA -0.286 3.999 4.350 -0.108 0.000 0.189 18 E C 2.064 178.517 176.600 -0.244 0.000 0.979 18 E CA 2.509 58.825 56.400 -0.140 0.000 0.803 18 E CB 0.172 29.808 29.700 -0.107 0.000 0.761 18 E HN 0.376 8.489 8.360 -0.065 0.209 0.451 19 N N -0.660 117.809 118.700 -0.384 0.000 2.084 19 N HA -0.282 4.121 4.740 -0.562 0.000 0.190 19 N C 1.470 176.697 175.510 -0.473 0.000 1.030 19 N CA 2.517 55.222 53.050 -0.575 0.000 0.849 19 N CB 0.195 38.147 38.487 -0.893 0.000 1.012 19 N HN 0.314 8.334 8.380 -0.383 0.130 0.423 20 K N -3.604 116.591 120.400 -0.341 0.000 2.152 20 K HA -0.287 3.835 4.320 -0.331 0.000 0.206 20 K C 1.143 177.601 176.600 -0.237 0.000 1.048 20 K CA 2.430 58.550 56.287 -0.277 0.000 0.933 20 K CB -0.310 32.080 32.500 -0.184 0.000 0.721 20 K HN -0.169 7.908 8.250 -0.288 0.000 0.447 21 N N -2.755 115.822 118.700 -0.204 0.000 2.333 21 N HA -0.069 4.585 4.740 -0.142 0.000 0.178 21 N C 0.488 175.897 175.510 -0.169 0.000 1.018 21 N CA 1.285 54.239 53.050 -0.159 0.000 0.882 21 N CB 0.297 38.712 38.487 -0.121 0.000 0.984 21 N HN -0.805 7.326 8.380 -0.208 0.125 0.434 22 K N 1.152 121.425 120.400 -0.211 0.000 2.489 22 K HA 0.007 4.241 4.320 -0.142 0.000 0.278 22 K C -1.834 174.659 176.600 -0.180 0.000 1.000 22 K CA -0.516 55.658 56.287 -0.189 0.000 1.012 22 K CB -0.371 31.992 32.500 -0.229 0.000 0.903 22 K HN -0.458 7.526 8.250 -0.254 0.113 0.485 23 P HA -0.071 4.277 4.420 -0.121 0.000 0.267 23 P C 0.485 177.707 177.300 -0.131 0.000 1.200 23 P CA 0.917 63.948 63.100 -0.117 0.000 0.772 23 P CB 0.309 31.961 31.700 -0.079 0.000 0.855 24 G N -0.076 108.642 108.800 -0.136 0.000 2.267 24 G HA2 -0.427 3.464 3.960 -0.116 0.000 0.257 24 G HA3 -0.427 3.451 3.960 -0.137 0.000 0.257 24 G C -0.586 174.181 174.900 -0.221 0.000 0.998 24 G CA 0.491 45.503 45.100 -0.147 0.000 0.620 24 G HN 0.356 8.569 8.290 -0.128 0.000 0.529 25 V N 1.549 121.303 119.914 -0.266 0.000 2.583 25 V HA 0.017 4.064 4.120 -0.382 -0.156 0.287 25 V C 0.179 176.017 176.094 -0.427 0.000 1.051 25 V CA 0.829 62.902 62.300 -0.379 0.000 1.010 25 V CB 0.092 31.639 31.823 -0.460 0.000 0.988 25 V HN -0.736 7.190 8.190 -0.238 0.121 0.478 26 V N 7.666 127.194 119.914 -0.645 0.000 2.444 26 V HA 0.258 4.114 4.120 -0.440 0.000 0.294 26 V C -1.469 174.234 176.094 -0.651 0.000 1.022 26 V CA -1.045 60.842 62.300 -0.689 0.000 0.850 26 V CB 2.341 33.579 31.823 -0.975 0.000 0.992 26 V HN 0.720 8.333 8.190 -0.771 0.114 0.426 27 V N 8.058 127.756 119.914 -0.359 0.000 2.617 27 V HA 0.495 4.606 4.120 -0.223 -0.124 0.298 27 V C -1.123 174.895 176.094 -0.127 0.000 1.048 27 V CA -1.918 60.250 62.300 -0.220 0.000 0.964 27 V CB 1.178 32.907 31.823 -0.157 0.000 1.004 27 V HN 0.292 8.305 8.190 -0.296 0.000 0.466 28 L N 5.466 126.664 121.223 -0.042 0.000 2.304 28 L HA 0.605 4.955 4.340 0.017 0.000 0.268 28 L C -0.615 176.269 176.870 0.023 0.000 1.010 28 L CA -2.769 52.085 54.840 0.023 0.000 0.813 28 L CB 0.805 42.922 42.059 0.097 0.000 1.315 28 L HN 0.030 8.241 8.230 -0.031 0.000 0.445 29 P HA -0.107 4.322 4.420 0.015 0.000 0.218 29 P C -0.057 177.264 177.300 0.034 0.000 1.149 29 P CA 2.146 65.262 63.100 0.026 0.000 0.817 29 P CB -0.046 31.670 31.700 0.027 0.000 0.785 30 S N -4.075 111.654 115.700 0.049 0.000 2.507 30 S HA -0.108 4.390 4.470 0.046 0.000 0.235 30 S C 1.060 175.697 174.600 0.061 0.000 0.988 30 S CA 0.475 58.709 58.200 0.056 0.000 0.944 30 S CB -0.363 62.879 63.200 0.069 0.000 0.762 30 S HN 0.142 8.462 8.310 0.057 0.025 0.526 31 G N -1.319 107.514 108.800 0.056 0.000 2.175 31 G HA2 -0.234 3.765 3.960 0.064 0.000 0.244 31 G HA3 -0.234 3.748 3.960 0.037 0.000 0.244 31 G C -1.299 173.652 174.900 0.085 0.000 0.982 31 G CA 0.020 45.155 45.100 0.058 0.000 0.641 31 G HN -0.289 7.830 8.290 0.048 0.199 0.527 32 L N 0.792 122.079 121.223 0.106 0.000 2.331 32 L HA 0.083 4.535 4.340 0.186 0.000 0.278 32 L C -1.853 175.093 176.870 0.126 0.000 1.106 32 L CA -0.071 54.864 54.840 0.158 0.000 0.824 32 L CB 0.324 42.495 42.059 0.185 0.000 1.142 32 L HN -0.523 7.692 8.230 0.097 0.074 0.443 33 Q N 5.264 125.149 119.800 0.141 0.000 2.353 33 Q HA 0.806 5.256 4.340 -0.164 -0.209 0.268 33 Q C -0.937 175.142 176.000 0.132 0.000 1.045 33 Q CA -1.679 54.113 55.803 -0.018 0.000 0.811 33 Q CB 3.550 32.196 28.738 -0.154 0.000 1.305 33 Q HN -0.079 8.326 8.270 0.226 0.000 0.447 34 Y N -1.575 118.737 120.300 0.020 0.000 2.512 34 Y HA 1.069 5.943 4.550 0.209 -0.198 0.348 34 Y C -2.131 173.673 175.900 -0.161 0.000 0.990 34 Y CA -3.056 55.068 58.100 0.040 0.000 1.033 34 Y CB 3.720 42.232 38.460 0.087 0.000 1.259 34 Y HN 0.869 8.702 8.280 -0.745 0.000 0.461 35 K N 2.022 122.481 120.400 0.097 0.000 2.397 35 K HA 0.565 4.965 4.320 -0.232 -0.220 0.253 35 K C -2.468 174.028 176.600 -0.173 0.000 0.932 35 K CA -2.586 53.649 56.287 -0.087 0.000 0.795 35 K CB 4.689 37.197 32.500 0.013 0.000 1.159 35 K HN 1.091 9.395 8.250 0.293 0.122 0.424 36 V N 7.641 127.324 119.914 -0.384 0.000 2.356 36 V HA 0.085 3.894 4.120 -0.517 0.000 0.258 36 V C -0.719 175.362 176.094 -0.022 0.000 1.065 36 V CA -0.247 61.812 62.300 -0.402 0.000 0.935 36 V CB -0.461 31.070 31.823 -0.488 0.000 1.061 36 V HN 0.162 8.144 8.190 -0.348 0.000 0.484 37 I N 9.115 129.760 120.570 0.125 0.000 2.286 37 I HA -0.175 4.037 4.170 0.070 0.000 0.245 37 I C 0.564 176.748 176.117 0.111 0.000 1.104 37 I CA 1.460 62.828 61.300 0.113 0.000 1.397 37 I CB -0.105 37.975 38.000 0.134 0.000 1.072 37 I HN 0.449 8.714 8.210 0.228 0.082 0.417 38 N N -0.399 118.411 118.700 0.184 0.000 2.397 38 N HA 0.166 4.971 4.740 0.108 0.000 0.291 38 N C -1.717 173.932 175.510 0.233 0.000 1.065 38 N CA -0.573 52.570 53.050 0.155 0.000 0.884 38 N CB 3.227 41.778 38.487 0.106 0.000 1.551 38 N HN 0.006 8.458 8.380 0.290 0.102 0.487 39 S N 2.380 118.189 115.700 0.181 0.000 2.513 39 S HA 0.181 4.854 4.470 0.339 0.000 0.276 39 S C -0.503 174.183 174.600 0.144 0.000 1.254 39 S CA -0.017 58.309 58.200 0.211 0.000 1.053 39 S CB 0.327 63.618 63.200 0.152 0.000 0.958 39 S HN 0.226 8.612 8.310 0.127 0.000 0.491 40 G N 2.704 111.583 108.800 0.132 0.000 2.759 40 G HA2 0.199 4.175 3.960 0.049 0.000 0.197 40 G HA3 0.199 4.198 3.960 0.066 0.000 0.197 40 G C -1.293 173.636 174.900 0.048 0.000 1.067 40 G CA -0.155 44.986 45.100 0.069 0.000 0.742 40 G HN 0.338 8.730 8.290 0.171 0.000 0.651 41 N N -1.517 117.216 118.700 0.055 0.000 2.725 41 N HA -0.378 4.390 4.740 0.047 0.000 0.249 41 N C -0.875 174.636 175.510 0.002 0.000 1.103 41 N CA 0.580 53.653 53.050 0.039 0.000 0.707 41 N CB -1.184 37.334 38.487 0.052 0.000 1.043 41 N HN -0.012 8.417 8.380 0.082 0.000 0.553 42 G N -3.696 105.089 108.800 -0.025 0.000 2.543 42 G HA2 0.148 4.255 3.960 -0.041 0.000 0.267 42 G HA3 0.148 4.095 3.960 -0.021 0.000 0.267 42 G C -1.488 173.377 174.900 -0.058 0.000 1.406 42 G CA -0.625 44.453 45.100 -0.036 0.000 1.048 42 G HN -0.661 7.582 8.290 -0.036 0.025 0.548 43 V N -5.337 114.542 119.914 -0.059 0.000 3.766 43 V HA 0.014 4.101 4.120 -0.056 0.000 0.286 43 V C -1.419 174.617 176.094 -0.098 0.000 1.055 43 V CA 0.748 63.009 62.300 -0.065 0.000 1.060 43 V CB 0.452 32.244 31.823 -0.051 0.000 1.210 43 V HN 0.038 8.198 8.190 -0.050 0.000 0.457 44 K N -3.834 116.511 120.400 -0.092 0.000 2.774 44 K HA 0.185 4.434 4.320 -0.119 0.000 0.283 44 K C -2.821 173.731 176.600 -0.080 0.000 1.050 44 K CA -1.683 54.536 56.287 -0.114 0.000 0.872 44 K CB 0.293 32.688 32.500 -0.175 0.000 1.434 44 K HN -0.041 8.167 8.250 -0.071 0.000 0.372 45 P HA 0.212 4.610 4.420 -0.036 0.000 0.282 45 P C -1.174 176.105 177.300 -0.034 0.000 1.259 45 P CA -0.825 62.251 63.100 -0.041 0.000 0.826 45 P CB 1.909 33.594 31.700 -0.024 0.000 1.064 46 G N -1.914 106.874 108.800 -0.020 0.000 2.557 46 G HA2 -0.001 3.953 3.960 -0.010 0.000 0.292 46 G HA3 -0.001 3.949 3.960 -0.017 0.000 0.292 46 G C 0.655 175.553 174.900 -0.003 0.000 1.237 46 G CA -1.622 43.471 45.100 -0.013 0.000 0.978 46 G HN -0.628 7.876 8.290 -0.017 -0.224 0.498 47 K N -2.245 118.155 120.400 0.001 0.000 2.218 47 K HA -0.270 4.057 4.320 0.011 0.000 0.205 47 K C -0.288 176.317 176.600 0.008 0.000 1.046 47 K CA 2.483 58.774 56.287 0.007 0.000 0.933 47 K CB -0.464 32.039 32.500 0.006 0.000 0.728 47 K HN 0.327 8.577 8.250 -0.001 0.000 0.454 48 S N -3.257 112.446 115.700 0.005 0.000 2.523 48 S HA 0.154 4.629 4.470 0.008 0.000 0.217 48 S C -0.586 174.019 174.600 0.008 0.000 0.996 48 S CA 0.522 58.726 58.200 0.006 0.000 0.921 48 S CB 0.772 63.974 63.200 0.003 0.000 0.829 48 S HN -0.357 7.909 8.310 0.002 0.046 0.495 49 D N 1.719 122.122 120.400 0.005 0.000 2.383 49 D HA 0.104 4.816 4.640 0.001 -0.072 0.248 49 D C -1.151 175.157 176.300 0.013 0.000 1.170 49 D CA 0.022 54.024 54.000 0.003 0.000 0.977 49 D CB 1.308 42.104 40.800 -0.007 0.000 1.120 49 D HN -0.396 7.835 8.370 0.003 0.141 0.481 50 T N -0.186 114.373 114.554 0.008 0.000 2.925 50 T HA 0.263 4.774 4.350 0.043 -0.136 0.285 50 T C -1.296 173.407 174.700 0.006 0.000 1.021 50 T CA -0.290 61.821 62.100 0.018 0.000 1.042 50 T CB 1.558 70.430 68.868 0.007 0.000 1.037 50 T HN 0.003 8.242 8.240 -0.001 0.000 0.481 51 V N 2.659 122.586 119.914 0.021 0.000 3.074 51 V HA 0.412 4.517 4.120 -0.026 0.000 0.314 51 V C -1.992 174.077 176.094 -0.043 0.000 1.117 51 V CA -2.002 60.299 62.300 0.001 0.000 1.014 51 V CB 4.583 36.436 31.823 0.051 0.000 1.057 51 V HN 1.003 9.116 8.190 0.053 0.108 0.438 52 T N 7.027 121.540 114.554 -0.068 0.000 2.847 52 T HA 0.678 5.135 4.350 -0.160 -0.203 0.291 52 T C -1.593 173.054 174.700 -0.090 0.000 0.998 52 T CA -1.341 60.693 62.100 -0.109 0.000 0.967 52 T CB 0.965 69.767 68.868 -0.110 0.000 0.954 52 T HN 0.152 8.352 8.240 -0.066 0.000 0.441 53 V N 0.784 120.676 119.914 -0.037 0.000 3.188 53 V HA 1.046 5.256 4.120 -0.088 -0.143 0.305 53 V C -2.236 173.953 176.094 0.159 0.000 1.232 53 V CA -2.970 59.364 62.300 0.058 0.000 1.043 53 V CB 4.471 36.439 31.823 0.242 0.000 1.068 53 V HN 1.048 9.077 8.190 -0.088 0.108 0.439 54 E N 0.895 121.205 120.200 0.184 0.000 2.244 54 E HA 0.561 4.890 4.350 -0.035 0.000 0.266 54 E C -1.859 174.921 176.600 0.301 0.000 0.914 54 E CA -1.355 55.118 56.400 0.122 0.000 0.794 54 E CB 3.676 33.428 29.700 0.087 0.000 1.210 54 E HN -0.202 8.248 8.360 0.150 0.000 0.414 55 Y N -4.686 115.771 120.300 0.262 0.000 2.677 55 Y HA 0.807 5.649 4.550 0.281 -0.123 0.334 55 Y C -2.206 173.832 175.900 0.231 0.000 1.196 55 Y CA -2.016 56.274 58.100 0.316 0.000 1.059 55 Y CB 2.568 41.370 38.460 0.570 0.000 1.315 55 Y HN 0.144 8.062 8.280 -0.672 -0.040 0.455 56 T N 1.766 116.586 114.554 0.443 0.000 2.841 56 T HA 0.183 4.658 4.350 0.207 0.000 0.285 56 T C -1.224 173.638 174.700 0.271 0.000 0.991 56 T CA -0.406 61.850 62.100 0.261 0.000 0.966 56 T CB 2.337 71.275 68.868 0.117 0.000 0.962 56 T HN -0.066 8.468 8.240 0.490 0.000 0.438 57 G N 4.426 113.286 108.800 0.100 0.000 2.416 57 G HA2 0.888 4.656 3.960 -0.320 0.000 0.324 57 G HA3 0.888 4.951 3.960 -0.195 -0.219 0.324 57 G C -2.742 171.986 174.900 -0.286 0.000 1.194 57 G CA -1.344 43.642 45.100 -0.190 0.000 0.922 57 G HN 0.850 9.046 8.290 0.042 0.119 0.467 58 R N 1.578 122.030 120.500 -0.079 0.000 2.781 58 R HA 0.587 5.218 4.340 0.319 -0.100 0.269 58 R C -2.368 173.995 176.300 0.106 0.000 1.025 58 R CA -1.687 54.494 56.100 0.135 0.000 0.914 58 R CB 3.822 34.145 30.300 0.038 0.000 1.236 58 R HN 0.266 8.400 8.270 -0.228 0.000 0.465 59 L N -1.469 119.776 121.223 0.037 0.000 2.468 59 L HA 0.312 4.505 4.340 -0.244 0.000 0.254 59 L C 2.294 178.999 176.870 -0.274 0.000 1.171 59 L CA -0.452 54.289 54.840 -0.165 0.000 0.809 59 L CB 1.701 43.673 42.059 -0.145 0.000 1.155 59 L HN 0.164 8.333 8.230 0.097 0.120 0.473 60 I N -0.352 119.911 120.570 -0.510 0.000 2.454 60 I HA -0.341 3.038 4.170 -1.318 0.000 0.254 60 I C -0.187 175.831 176.117 -0.164 0.000 1.156 60 I CA 2.097 62.946 61.300 -0.752 0.000 1.433 60 I CB -0.493 37.017 38.000 -0.816 0.000 1.082 60 I HN 0.384 8.311 8.210 -0.472 0.000 0.432 61 D N -1.177 119.156 120.400 -0.113 0.000 2.339 61 D HA -0.034 4.617 4.640 0.019 0.000 0.217 61 D C 0.480 176.785 176.300 0.009 0.000 1.050 61 D CA -0.158 53.830 54.000 -0.020 0.000 0.856 61 D CB 0.758 41.539 40.800 -0.031 0.000 0.922 61 D HN -0.536 7.692 8.370 -0.166 0.042 0.518 62 G N -1.655 107.150 108.800 0.008 0.000 2.175 62 G HA2 -0.360 3.626 3.960 0.044 0.000 0.244 62 G HA3 -0.360 3.630 3.960 0.049 0.000 0.244 62 G C -0.725 174.194 174.900 0.033 0.000 0.982 62 G CA 0.040 45.161 45.100 0.035 0.000 0.641 62 G HN -0.314 7.750 8.290 -0.028 0.209 0.527 63 T N 3.797 118.362 114.554 0.019 0.000 2.771 63 T HA -0.116 4.257 4.350 0.039 0.000 0.277 63 T C -0.759 174.006 174.700 0.108 0.000 0.919 63 T CA 1.219 63.343 62.100 0.040 0.000 1.163 63 T CB -0.604 68.269 68.868 0.009 0.000 0.876 63 T HN -0.388 7.782 8.240 -0.008 0.065 0.545 64 V N 8.371 128.345 119.914 0.099 0.000 2.470 64 V HA -0.135 4.184 4.120 0.144 -0.113 0.276 64 V C 0.584 176.777 176.094 0.164 0.000 1.040 64 V CA 0.782 63.150 62.300 0.113 0.000 1.008 64 V CB -1.039 30.808 31.823 0.041 0.000 0.990 64 V HN 0.383 8.613 8.190 0.066 0.000 0.477 65 F N 4.753 124.685 119.950 -0.029 0.000 2.720 65 F HA 0.466 4.975 4.527 -0.030 0.000 0.301 65 F C -0.607 175.193 175.800 -0.001 0.000 1.103 65 F CA -1.147 56.834 58.000 -0.032 0.000 1.291 65 F CB 1.962 40.921 39.000 -0.069 0.000 1.086 65 F HN -0.100 8.398 8.300 0.331 0.000 0.592 66 D N 0.129 120.211 120.400 -0.530 0.000 2.663 66 D HA 0.189 4.728 4.640 -0.169 0.000 0.233 66 D C -2.431 173.765 176.300 -0.173 0.000 1.240 66 D CA 0.317 54.105 54.000 -0.354 0.000 0.774 66 D CB 3.253 43.763 40.800 -0.482 0.000 1.443 66 D HN -0.559 7.490 8.370 -0.536 0.000 0.441 67 S N 0.080 115.749 115.700 -0.053 0.000 2.547 67 S HA 0.441 5.022 4.470 0.033 -0.092 0.270 67 S C -1.548 172.968 174.600 -0.139 0.000 1.150 67 S CA -0.145 58.034 58.200 -0.036 0.000 0.850 67 S CB 3.316 66.494 63.200 -0.036 0.000 1.118 67 S HN 0.150 8.433 8.310 -0.045 0.000 0.461 68 T N -0.457 113.933 114.554 -0.273 0.000 3.491 68 T HA 0.267 4.458 4.350 -0.265 0.000 0.284 68 T C 0.585 175.137 174.700 -0.245 0.000 0.905 68 T CA 1.446 63.301 62.100 -0.408 0.000 1.017 68 T CB 1.979 70.225 68.868 -1.035 0.000 1.202 68 T HN 0.766 8.814 8.240 -0.184 0.081 0.518 69 E N 2.594 122.691 120.200 -0.170 0.000 2.204 69 E HA -0.266 4.071 4.350 -0.021 0.000 0.195 69 E C 1.505 178.093 176.600 -0.020 0.000 0.990 69 E CA 2.490 58.871 56.400 -0.031 0.000 0.821 69 E CB -1.046 28.694 29.700 0.066 0.000 0.750 69 E HN 0.089 8.187 8.360 -0.185 0.151 0.477 70 K N -2.938 117.443 120.400 -0.031 0.000 2.063 70 K HA -0.217 4.100 4.320 -0.005 0.000 0.208 70 K C 1.979 178.564 176.600 -0.024 0.000 1.048 70 K CA 2.116 58.392 56.287 -0.019 0.000 0.928 70 K CB -0.547 31.942 32.500 -0.020 0.000 0.713 70 K HN 0.043 8.235 8.250 -0.047 0.029 0.442 71 T N -5.959 108.568 114.554 -0.044 0.000 2.904 71 T HA -0.152 4.181 4.350 -0.028 0.000 0.267 71 T C 1.414 176.097 174.700 -0.028 0.000 1.059 71 T CA 1.088 63.165 62.100 -0.039 0.000 1.137 71 T CB 0.836 69.670 68.868 -0.056 0.000 0.879 71 T HN -0.629 7.468 8.240 -0.066 0.103 0.467 72 G N 2.336 111.119 108.800 -0.028 0.000 2.136 72 G HA2 -0.411 3.557 3.960 0.013 0.000 0.242 72 G HA3 -0.411 3.763 3.960 0.030 -0.197 0.242 72 G C -1.164 173.737 174.900 0.001 0.000 0.989 72 G CA -0.182 44.922 45.100 0.006 0.000 0.682 72 G HN -0.042 7.989 8.290 -0.048 0.230 0.522 73 K N 1.064 121.441 120.400 -0.038 0.000 2.263 73 K HA 0.357 4.660 4.320 -0.028 0.000 0.272 73 K C -2.207 174.352 176.600 -0.068 0.000 1.033 73 K CA -2.907 53.353 56.287 -0.046 0.000 0.884 73 K CB 0.967 33.435 32.500 -0.052 0.000 1.107 73 K HN -0.624 7.546 8.250 -0.062 0.043 0.460 74 P HA -0.246 4.291 4.420 -0.047 -0.144 0.269 74 P C -1.179 176.053 177.300 -0.113 0.000 1.215 74 P CA -0.240 62.816 63.100 -0.074 0.000 0.780 74 P CB 0.654 32.302 31.700 -0.087 0.000 0.898 75 A N 1.893 124.622 122.820 -0.151 0.000 2.374 75 A HA 0.335 4.500 4.320 -0.258 0.000 0.317 75 A C -2.005 175.207 177.584 -0.620 0.000 1.094 75 A CA -1.202 50.631 52.037 -0.339 0.000 0.765 75 A CB 2.374 21.212 19.000 -0.270 0.000 1.268 75 A HN 0.931 8.949 8.150 -0.083 0.082 0.438 76 T N 2.361 116.528 114.554 -0.645 0.000 2.767 76 T HA 0.957 5.308 4.350 -0.403 -0.243 0.284 76 T C -0.718 173.614 174.700 -0.614 0.000 0.973 76 T CA -1.696 60.101 62.100 -0.504 0.000 0.996 76 T CB 0.661 69.397 68.868 -0.220 0.000 0.927 76 T HN -0.045 7.900 8.240 -0.491 0.000 0.456 77 F N 7.166 127.130 119.950 0.023 0.000 2.599 77 F HA 0.297 4.812 4.527 -0.019 0.000 0.311 77 F C -1.647 174.154 175.800 0.000 0.000 1.076 77 F CA -1.349 56.649 58.000 -0.003 0.000 0.937 77 F CB 4.345 43.333 39.000 -0.021 0.000 1.282 77 F HN 0.473 8.687 8.300 -0.143 0.000 0.460 78 Q N 1.503 121.432 119.800 0.214 0.000 2.296 78 Q HA 0.189 4.707 4.340 0.090 -0.124 0.257 78 Q C 1.209 177.264 176.000 0.092 0.000 0.942 78 Q CA -0.358 55.510 55.803 0.108 0.000 0.939 78 Q CB 0.936 29.712 28.738 0.063 0.000 1.198 78 Q HN 0.316 8.728 8.270 0.236 0.000 0.429 79 V N 6.088 126.049 119.914 0.079 0.000 2.527 79 V HA -0.489 3.688 4.120 0.094 0.000 0.255 79 V C 1.338 177.448 176.094 0.026 0.000 1.081 79 V CA 3.898 66.236 62.300 0.063 0.000 1.092 79 V CB -1.001 30.848 31.823 0.044 0.000 0.673 79 V HN 0.127 8.360 8.190 0.072 0.000 0.470 80 S N -3.662 112.047 115.700 0.016 0.000 2.461 80 S HA -0.250 4.217 4.470 -0.004 0.000 0.228 80 S C 1.182 175.769 174.600 -0.022 0.000 1.005 80 S CA 2.350 60.549 58.200 -0.002 0.000 0.942 80 S CB -0.341 62.860 63.200 0.001 0.000 0.776 80 S HN 0.067 8.353 8.310 0.025 0.040 0.514 81 Q N -1.887 117.899 119.800 -0.024 0.000 2.384 81 Q HA 0.060 4.364 4.340 -0.059 0.000 0.207 81 Q C 0.604 176.517 176.000 -0.145 0.000 0.904 81 Q CA -0.559 55.208 55.803 -0.060 0.000 0.933 81 Q CB 0.881 29.603 28.738 -0.027 0.000 1.077 81 Q HN -0.018 8.091 8.270 0.002 0.163 0.522 82 V N 0.082 119.904 119.914 -0.154 0.000 3.264 82 V HA -0.052 3.761 4.120 -0.512 0.000 0.304 82 V C -0.757 175.166 176.094 -0.284 0.000 1.086 82 V CA -0.886 61.229 62.300 -0.307 0.000 1.090 82 V CB 1.639 33.356 31.823 -0.175 0.000 1.112 82 V HN -0.656 7.339 8.190 -0.072 0.152 0.472 83 I N -1.565 118.733 120.570 -0.453 0.000 2.872 83 I HA 0.000 3.938 4.170 -0.388 0.000 0.291 83 I C -0.138 175.896 176.117 -0.137 0.000 1.216 83 I CA -0.488 60.578 61.300 -0.391 0.000 1.424 83 I CB -0.938 36.686 38.000 -0.628 0.000 1.351 83 I HN 0.139 7.924 8.210 -0.709 0.000 0.592 84 P HA -0.286 4.126 4.420 -0.012 0.000 0.216 84 P C 1.538 178.874 177.300 0.061 0.000 1.157 84 P CA 2.842 65.935 63.100 -0.012 0.000 0.880 84 P CB 0.111 31.802 31.700 -0.015 0.000 0.791 85 G N -3.032 105.830 108.800 0.102 0.000 2.446 85 G HA2 -0.319 3.787 3.960 0.244 0.000 0.217 85 G HA3 -0.319 3.736 3.960 0.159 0.000 0.217 85 G C 0.998 176.014 174.900 0.194 0.000 1.168 85 G CA 2.041 47.250 45.100 0.182 0.000 0.771 85 G HN 0.042 8.369 8.290 0.062 0.000 0.551 86 W N 1.157 122.404 121.300 -0.089 0.000 2.363 86 W HA -0.123 4.509 4.660 -0.046 0.000 0.296 86 W C 2.187 178.663 176.519 -0.073 0.000 1.212 86 W CA 3.604 60.884 57.345 -0.108 0.000 1.260 86 W CB -0.269 29.035 29.460 -0.260 0.000 1.131 86 W HN -0.124 8.275 8.180 0.364 0.000 0.530 87 T N 2.176 116.819 114.554 0.149 0.000 2.635 87 T HA -0.459 3.935 4.350 0.074 0.000 0.267 87 T C 2.311 177.041 174.700 0.050 0.000 1.040 87 T CA 4.640 66.784 62.100 0.074 0.000 1.156 87 T CB -0.804 68.086 68.868 0.036 0.000 0.863 87 T HN 0.320 8.427 8.240 0.135 0.214 0.430 88 E N 0.879 121.112 120.200 0.055 0.000 2.072 88 E HA -0.261 4.106 4.350 0.028 0.000 0.190 88 E C 1.998 178.607 176.600 0.015 0.000 0.982 88 E CA 2.391 58.817 56.400 0.043 0.000 0.803 88 E CB 0.022 29.765 29.700 0.072 0.000 0.755 88 E HN -0.750 7.653 8.360 0.072 0.000 0.453 89 A N -0.176 122.655 122.820 0.017 0.000 1.883 89 A HA -0.279 4.042 4.320 0.001 0.000 0.217 89 A C 2.277 179.755 177.584 -0.178 0.000 1.186 89 A CA 3.051 55.064 52.037 -0.040 0.000 0.624 89 A CB -0.662 18.307 19.000 -0.051 0.000 0.822 89 A HN -0.373 7.808 8.150 0.051 0.000 0.444 90 L N -3.723 117.409 121.223 -0.153 0.000 2.042 90 L HA -0.425 3.747 4.340 -0.281 0.000 0.210 90 L C 2.536 179.291 176.870 -0.192 0.000 1.076 90 L CA 2.717 57.447 54.840 -0.184 0.000 0.749 90 L CB -0.318 41.713 42.059 -0.048 0.000 0.893 90 L HN -0.105 8.076 8.230 -0.082 0.000 0.432 91 Q N -5.405 114.326 119.800 -0.116 0.000 2.291 91 Q HA -0.219 4.298 4.340 -0.090 -0.231 0.206 91 Q C 1.103 177.022 176.000 -0.135 0.000 0.976 91 Q CA 2.067 57.812 55.803 -0.096 0.000 0.875 91 Q CB 0.488 29.200 28.738 -0.043 0.000 0.927 91 Q HN -0.466 7.754 8.270 -0.074 0.006 0.450 92 L N -4.714 116.396 121.223 -0.189 0.000 2.590 92 L HA 0.045 4.318 4.340 -0.112 0.000 0.227 92 L C 0.040 176.571 176.870 -0.566 0.000 1.099 92 L CA -0.935 53.786 54.840 -0.198 0.000 0.872 92 L CB 1.089 43.100 42.059 -0.079 0.000 1.088 92 L HN -0.605 7.331 8.230 -0.189 0.180 0.479 93 M N 1.294 120.369 119.600 -0.875 0.000 2.135 93 M HA 0.224 2.912 4.480 -2.987 0.000 0.345 93 M C -2.684 173.129 176.300 -0.811 0.000 1.340 93 M CA -2.085 52.294 55.300 -1.535 0.000 1.162 93 M CB 0.753 32.612 32.600 -1.236 0.000 1.570 93 M HN -0.487 7.322 8.290 -0.578 0.134 0.454 94 P HA 0.085 4.585 4.420 -0.228 -0.217 0.271 94 P C -0.995 176.155 177.300 -0.249 0.000 1.218 94 P CA -0.633 62.296 63.100 -0.284 0.000 0.780 94 P CB 0.659 32.285 31.700 -0.123 0.000 0.901 95 A N 1.932 124.656 122.820 -0.161 0.000 2.488 95 A HA -0.248 3.978 4.320 -0.156 0.000 0.249 95 A C 0.410 177.954 177.584 -0.066 0.000 1.083 95 A CA 0.867 52.830 52.037 -0.123 0.000 0.768 95 A CB -0.003 18.941 19.000 -0.094 0.000 1.017 95 A HN 0.767 8.684 8.150 -0.137 0.151 0.496 96 G N 2.886 111.664 108.800 -0.037 0.000 2.234 96 G HA2 -0.378 3.604 3.960 0.036 0.000 0.235 96 G HA3 -0.378 3.638 3.960 0.093 0.000 0.235 96 G C -0.501 174.455 174.900 0.093 0.000 0.997 96 G CA 0.151 45.279 45.100 0.048 0.000 0.623 96 G HN 0.152 8.398 8.290 -0.074 0.000 0.514 97 S N 2.093 117.808 115.700 0.026 0.000 2.537 97 S HA 0.237 4.907 4.470 0.154 -0.108 0.275 97 S C -0.466 174.195 174.600 0.102 0.000 1.272 97 S CA -0.666 57.580 58.200 0.077 0.000 1.050 97 S CB 1.831 65.044 63.200 0.022 0.000 0.961 97 S HN -0.412 7.759 8.310 -0.060 0.102 0.496 98 T N 8.448 123.157 114.554 0.260 0.000 2.770 98 T HA 0.444 5.083 4.350 0.267 -0.128 0.297 98 T C -0.830 174.160 174.700 0.484 0.000 0.997 98 T CA 0.738 63.012 62.100 0.290 0.000 0.949 98 T CB 0.928 69.888 68.868 0.153 0.000 0.941 98 T HN 0.321 8.611 8.240 0.268 0.111 0.457 99 W N 6.499 127.838 121.300 0.065 0.000 2.762 99 W HA 0.737 5.670 4.660 0.099 -0.214 0.355 99 W C -1.306 175.262 176.519 0.080 0.000 1.124 99 W CA -3.132 54.256 57.345 0.072 0.000 1.141 99 W CB 3.416 32.896 29.460 0.033 0.000 1.432 99 W HN 1.090 9.448 8.180 0.296 0.000 0.586 100 E N -1.121 119.298 120.200 0.365 0.000 2.224 100 E HA 0.639 5.239 4.350 0.208 -0.126 0.265 100 E C -1.275 175.547 176.600 0.371 0.000 0.878 100 E CA -1.001 55.565 56.400 0.276 0.000 0.759 100 E CB 3.860 33.705 29.700 0.242 0.000 1.164 100 E HN 1.107 9.564 8.360 0.360 0.119 0.414 101 I N -0.774 119.959 120.570 0.272 0.000 2.509 101 I HA 0.920 5.631 4.170 0.603 -0.179 0.293 101 I C -2.382 173.963 176.117 0.379 0.000 1.020 101 I CA -2.382 59.166 61.300 0.414 0.000 1.088 101 I CB 3.666 41.825 38.000 0.266 0.000 1.267 101 I HN 0.872 9.189 8.210 0.178 0.000 0.430 102 Y N 5.287 125.747 120.300 0.267 0.000 2.491 102 Y HA 0.215 4.997 4.550 0.386 0.000 0.334 102 Y C -0.970 175.126 175.900 0.326 0.000 0.969 102 Y CA -2.234 56.059 58.100 0.322 0.000 1.241 102 Y CB -0.326 38.266 38.460 0.219 0.000 1.105 102 Y HN 0.796 9.465 8.280 0.834 0.111 0.503 103 V N 5.862 126.078 119.914 0.503 0.000 2.385 103 V HA 0.170 4.507 4.120 0.362 0.000 0.269 103 V C -1.974 174.312 176.094 0.319 0.000 1.043 103 V CA -3.373 59.182 62.300 0.424 0.000 0.906 103 V CB -0.358 31.789 31.823 0.540 0.000 0.995 103 V HN 0.188 8.693 8.190 0.525 0.000 0.467 104 P HA -0.047 4.487 4.420 0.190 0.000 0.265 104 P C 0.885 178.270 177.300 0.142 0.000 1.187 104 P CA 0.156 63.364 63.100 0.179 0.000 0.766 104 P CB 0.510 32.291 31.700 0.136 0.000 0.820 105 S N 4.244 120.009 115.700 0.108 0.000 2.407 105 S HA -0.398 4.192 4.470 0.101 -0.059 0.235 105 S C 2.047 176.684 174.600 0.061 0.000 1.036 105 S CA 3.991 62.240 58.200 0.081 0.000 1.013 105 S CB -0.453 62.777 63.200 0.049 0.000 0.820 105 S HN 0.042 8.414 8.310 0.103 0.000 0.476 106 G N 0.370 109.204 108.800 0.056 0.000 2.422 106 G HA2 -0.130 3.853 3.960 0.039 0.000 0.218 106 G HA3 -0.130 3.846 3.960 0.026 0.000 0.218 106 G C 0.528 175.443 174.900 0.026 0.000 1.140 106 G CA 1.182 46.304 45.100 0.036 0.000 0.775 106 G HN 0.374 8.683 8.290 0.067 0.020 0.545 107 L N -0.625 120.627 121.223 0.049 0.000 2.607 107 L HA 0.228 4.574 4.340 0.011 0.000 0.228 107 L C -0.803 176.071 176.870 0.007 0.000 1.123 107 L CA -0.252 54.612 54.840 0.039 0.000 0.890 107 L CB 0.054 42.166 42.059 0.088 0.000 1.103 107 L HN -0.245 7.885 8.230 0.077 0.146 0.468 108 A N 0.547 123.370 122.820 0.004 0.000 3.259 108 A HA 0.176 4.412 4.320 -0.141 0.000 0.203 108 A C -0.556 176.808 177.584 -0.367 0.000 2.011 108 A CA 0.595 52.585 52.037 -0.078 0.000 1.833 108 A CB 0.262 19.386 19.000 0.207 0.000 1.287 108 A HN -0.477 7.494 8.150 0.037 0.201 0.371 109 Y N -2.599 117.741 120.300 0.068 0.000 2.457 109 Y HA -0.062 4.488 4.550 -0.000 0.000 0.263 109 Y C 0.165 176.062 175.900 -0.005 0.000 1.164 109 Y CA 0.468 58.577 58.100 0.016 0.000 1.274 109 Y CB 0.946 39.411 38.460 0.010 0.000 1.097 109 Y HN 0.087 8.483 8.280 0.193 0.000 0.523 110 G N -1.208 107.630 108.800 0.062 0.000 2.570 110 G HA2 -0.180 3.804 3.960 0.041 0.000 0.686 110 G HA3 -0.180 3.802 3.960 0.020 -0.011 0.686 110 G C -2.635 172.288 174.900 0.039 0.000 1.257 110 G CA -0.779 44.345 45.100 0.040 0.000 0.846 110 G HN -0.392 7.857 8.290 0.041 0.066 0.627 111 P HA -0.000 4.432 4.420 0.020 0.000 0.237 111 P C -0.547 176.759 177.300 0.010 0.000 1.178 111 P CA 0.536 63.647 63.100 0.018 0.000 0.766 111 P CB 0.424 32.134 31.700 0.017 0.000 0.876 112 R N -1.925 118.581 120.500 0.010 0.000 2.691 112 R HA 0.153 4.492 4.340 -0.001 0.000 0.259 112 R C -1.099 175.195 176.300 -0.010 0.000 1.048 112 R CA -1.430 54.671 56.100 0.001 0.000 1.086 112 R CB 2.121 32.423 30.300 0.003 0.000 1.166 112 R HN -0.414 7.797 8.270 0.018 0.070 0.526 113 S N 0.925 116.610 115.700 -0.025 0.000 3.455 113 S HA -0.101 4.457 4.470 -0.068 -0.129 0.288 113 S C -0.053 174.520 174.600 -0.046 0.000 1.231 113 S CA 0.763 58.933 58.200 -0.051 0.000 1.031 113 S CB -0.621 62.544 63.200 -0.058 0.000 1.570 113 S HN 0.325 8.623 8.310 -0.020 0.000 0.519 114 V N 6.613 126.508 119.914 -0.031 0.000 2.306 114 V HA 0.126 4.239 4.120 -0.013 0.000 0.286 114 V C -0.447 175.611 176.094 -0.060 0.000 1.404 114 V CA -0.647 61.648 62.300 -0.008 0.000 1.467 114 V CB -2.254 29.610 31.823 0.067 0.000 1.459 114 V HN 0.029 8.186 8.190 -0.024 0.018 0.518 115 G N 2.216 110.957 108.800 -0.098 0.000 2.315 115 G HA2 -0.013 3.822 3.960 -0.208 0.000 0.294 115 G HA3 -0.013 3.889 3.960 -0.097 0.000 0.294 115 G C -1.484 173.350 174.900 -0.110 0.000 1.300 115 G CA 0.011 45.033 45.100 -0.131 0.000 0.843 115 G HN -0.814 7.367 8.290 -0.083 0.060 0.527 116 G N -0.680 108.072 108.800 -0.081 0.000 2.800 116 G HA2 -0.005 3.941 3.960 -0.023 0.000 0.190 116 G HA3 -0.005 3.923 3.960 -0.053 0.000 0.190 116 G C -0.616 174.236 174.900 -0.080 0.000 1.468 116 G CA 0.657 45.724 45.100 -0.055 0.000 0.840 116 G HN 0.078 8.331 8.290 -0.063 0.000 0.588 117 P HA -0.061 4.324 4.420 -0.060 0.000 0.228 117 P C -0.817 176.388 177.300 -0.158 0.000 1.151 117 P CA 0.298 63.351 63.100 -0.078 0.000 0.770 117 P CB 0.060 31.746 31.700 -0.023 0.000 0.786 118 I N -0.263 120.152 120.570 -0.259 0.000 2.578 118 I HA -0.290 3.648 4.170 -0.387 0.000 0.286 118 I C -0.132 175.870 176.117 -0.192 0.000 1.126 118 I CA 0.575 61.672 61.300 -0.339 0.000 1.380 118 I CB -0.997 36.723 38.000 -0.467 0.000 1.408 118 I HN -0.456 7.539 8.210 -0.245 0.068 0.532 119 G N 5.506 114.214 108.800 -0.153 0.000 2.532 119 G HA2 0.342 4.314 3.960 -0.073 0.000 0.291 119 G HA3 0.342 4.253 3.960 -0.082 0.000 0.291 119 G C -2.325 172.531 174.900 -0.072 0.000 1.349 119 G CA -2.135 42.910 45.100 -0.091 0.000 1.038 119 G HN -0.268 8.077 8.290 -0.174 -0.159 0.518 120 P HA -0.280 4.221 4.420 -0.022 -0.095 0.268 120 P C -0.675 176.611 177.300 -0.023 0.000 1.204 120 P CA 0.222 63.309 63.100 -0.021 0.000 0.768 120 P CB 0.220 31.921 31.700 0.002 0.000 0.842 121 N N -0.088 118.603 118.700 -0.016 0.000 2.727 121 N HA -0.536 4.233 4.740 -0.001 -0.030 0.251 121 N C -1.900 173.592 175.510 -0.030 0.000 1.040 121 N CA 0.822 53.866 53.050 -0.011 0.000 0.712 121 N CB -0.162 38.324 38.487 -0.002 0.000 0.912 121 N HN 0.563 8.846 8.380 -0.011 0.090 0.545 122 E N -2.001 118.170 120.200 -0.048 0.000 2.197 122 E HA 0.150 4.435 4.350 -0.109 0.000 0.281 122 E C -1.117 175.443 176.600 -0.066 0.000 0.995 122 E CA -0.805 55.539 56.400 -0.093 0.000 0.808 122 E CB 2.072 31.679 29.700 -0.156 0.000 1.093 122 E HN -0.403 7.933 8.360 -0.039 0.000 0.394 123 T N 6.152 120.643 114.554 -0.104 0.000 2.767 123 T HA 0.099 4.471 4.350 0.035 0.000 0.288 123 T C -1.626 172.990 174.700 -0.139 0.000 0.963 123 T CA 0.262 62.327 62.100 -0.058 0.000 1.019 123 T CB 0.699 69.547 68.868 -0.034 0.000 0.923 123 T HN 0.258 8.403 8.240 -0.158 0.000 0.468 124 L N 4.788 126.020 121.223 0.016 0.000 2.334 124 L HA 0.567 4.913 4.340 -0.203 -0.128 0.273 124 L C -1.436 175.336 176.870 -0.164 0.000 1.013 124 L CA -2.162 52.635 54.840 -0.072 0.000 0.816 124 L CB 1.677 43.884 42.059 0.246 0.000 1.278 124 L HN -0.187 8.131 8.230 0.146 0.000 0.431 125 I N -0.141 120.103 120.570 -0.544 0.000 2.646 125 I HA 0.637 4.888 4.170 -0.063 -0.119 0.299 125 I C -2.515 173.060 176.117 -0.902 0.000 1.036 125 I CA -2.046 58.986 61.300 -0.447 0.000 1.074 125 I CB 3.577 41.434 38.000 -0.239 0.000 1.258 125 I HN -0.082 7.819 8.210 -0.516 0.000 0.430 126 F N 3.987 124.046 119.950 0.182 0.000 2.613 126 F HA 0.873 5.788 4.527 0.244 -0.242 0.310 126 F C -1.263 174.635 175.800 0.163 0.000 1.085 126 F CA -2.504 55.663 58.000 0.279 0.000 0.945 126 F CB 4.346 43.721 39.000 0.625 0.000 1.298 126 F HN 0.811 9.308 8.300 0.328 0.000 0.455 127 K N 0.982 121.619 120.400 0.395 0.000 2.211 127 K HA 0.344 4.786 4.320 0.203 0.000 0.275 127 K C -1.551 175.238 176.600 0.315 0.000 1.024 127 K CA -1.189 55.261 56.287 0.272 0.000 0.887 127 K CB 0.124 32.754 32.500 0.217 0.000 1.084 127 K HN 0.211 8.745 8.250 0.473 0.000 0.463 128 I N 2.789 123.456 120.570 0.162 0.000 2.410 128 I HA 0.343 4.801 4.170 0.232 -0.149 0.286 128 I C -1.813 174.393 176.117 0.148 0.000 1.009 128 I CA -1.020 60.317 61.300 0.062 0.000 1.111 128 I CB 2.317 40.061 38.000 -0.427 0.000 1.262 128 I HN 1.088 9.280 8.210 0.154 0.111 0.443 129 H N 7.855 126.978 119.070 0.089 0.000 2.504 129 H HA 0.340 4.913 4.556 0.029 0.000 0.322 129 H C -2.093 173.243 175.328 0.014 0.000 1.055 129 H CA -2.622 53.455 56.048 0.049 0.000 1.231 129 H CB 3.133 32.938 29.762 0.070 0.000 1.417 129 H HN 0.300 8.766 8.280 0.310 0.000 0.472 130 L N 7.970 129.040 121.223 -0.255 0.000 2.255 130 L HA 0.108 4.414 4.340 -0.271 -0.128 0.289 130 L C -1.214 175.371 176.870 -0.475 0.000 1.046 130 L CA -0.441 54.202 54.840 -0.328 0.000 0.816 130 L CB 0.520 42.441 42.059 -0.229 0.000 1.197 130 L HN -0.267 7.968 8.230 0.009 0.000 0.427 131 I N 6.074 126.370 120.570 -0.456 0.000 2.628 131 I HA -0.032 3.955 4.170 -0.305 0.000 0.255 131 I C -0.164 175.858 176.117 -0.158 0.000 1.119 131 I CA 0.752 61.863 61.300 -0.316 0.000 1.448 131 I CB 1.197 39.039 38.000 -0.263 0.000 1.133 131 I HN 0.131 8.118 8.210 -0.372 0.000 0.438 132 S N -0.742 114.875 115.700 -0.138 0.000 2.570 132 S HA 0.068 4.488 4.470 -0.084 0.000 0.270 132 S C -2.637 171.912 174.600 -0.085 0.000 1.149 132 S CA -0.592 57.552 58.200 -0.093 0.000 0.837 132 S CB 3.012 66.168 63.200 -0.075 0.000 1.124 132 S HN -0.582 7.635 8.310 -0.155 0.000 0.465 133 V N 0.189 120.062 119.914 -0.068 0.000 2.709 133 V HA 0.214 4.300 4.120 -0.057 0.000 0.308 133 V C -0.755 175.313 176.094 -0.044 0.000 1.062 133 V CA -1.240 61.025 62.300 -0.058 0.000 0.901 133 V CB 3.035 34.820 31.823 -0.063 0.000 1.003 133 V HN 0.356 8.509 8.190 -0.062 0.000 0.425 134 K N 5.509 125.888 120.400 -0.035 0.000 2.727 134 K HA 0.462 4.765 4.320 -0.028 0.000 0.299 134 K C -1.824 174.763 176.600 -0.022 0.000 0.996 134 K CA -1.551 54.719 56.287 -0.027 0.000 1.212 134 K CB 2.201 34.687 32.500 -0.023 0.000 1.529 134 K HN 0.795 8.916 8.250 -0.033 0.109 0.646 135 K N -2.809 117.582 120.400 -0.016 0.000 2.600 135 K HA 0.120 4.560 4.320 -0.012 -0.128 0.262 135 K C -0.555 176.040 176.600 -0.009 0.000 0.935 135 K CA -0.868 55.411 56.287 -0.013 0.000 0.866 135 K CB 2.299 34.790 32.500 -0.015 0.000 1.354 135 K HN -0.305 7.936 8.250 -0.015 0.000 0.419 136 S N 5.185 120.882 115.700 -0.006 0.000 2.338 136 S HA -0.139 4.329 4.470 -0.003 0.000 0.218 136 S C 0.216 174.814 174.600 -0.004 0.000 1.032 136 S CA 2.138 60.336 58.200 -0.003 0.000 0.999 136 S CB 0.809 64.008 63.200 -0.001 0.000 0.905 136 S HN 0.912 9.670 8.310 -0.006 -0.451 0.439 137 S N 0.000 115.697 115.700 -0.005 0.000 2.498 137 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 137 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 137 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 137 S HN 0.000 8.307 8.310 -0.005 0.000 0.517