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 185l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 175.774 176.300 -0.876 0.000 1.140 1 M CA 0.000 54.776 55.300 -0.872 0.000 0.988 1 M CB 0.000 31.729 32.600 -1.453 0.000 1.302 2 N N 1.432 119.698 118.700 -0.724 0.000 3.106 2 N HA 0.465 5.204 4.740 -0.001 0.000 0.253 2 N C -0.147 175.216 175.510 -0.246 0.000 1.506 2 N CA -0.608 52.246 53.050 -0.326 0.000 0.876 2 N CB 0.286 38.736 38.487 -0.063 0.000 1.452 2 N HN 0.646 9.026 8.380 -0.000 0.000 0.542 3 I N -0.269 120.257 120.570 -0.072 0.000 2.194 3 I HA -0.058 4.111 4.170 -0.001 0.000 0.246 3 I C 1.127 177.083 176.117 -0.268 0.000 1.093 3 I CA 1.502 62.694 61.300 -0.180 0.000 1.355 3 I CB -0.543 37.296 38.000 -0.269 0.000 1.046 3 I HN 0.610 8.820 8.210 -0.000 0.000 0.413 4 F N 0.820 120.690 119.950 -0.134 0.000 2.146 4 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 4 F C 2.509 178.352 175.800 0.072 0.000 1.096 4 F CA 1.726 59.683 58.000 -0.072 0.000 1.275 4 F CB -0.714 38.202 39.000 -0.141 0.000 1.008 4 F HN 0.110 8.410 8.300 -0.000 0.000 0.480 5 E N -0.175 120.090 120.200 0.109 0.000 2.106 5 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 5 E C 2.199 178.756 176.600 -0.072 0.000 0.984 5 E CA 1.039 57.441 56.400 0.004 0.000 0.806 5 E CB -0.230 29.395 29.700 -0.125 0.000 0.750 5 E HN 0.412 8.772 8.360 -0.000 0.000 0.458 6 M N 0.704 120.185 119.600 -0.199 0.000 2.059 6 M HA -0.192 4.288 4.480 -0.001 0.000 0.259 6 M C 2.138 178.372 176.300 -0.111 0.000 1.072 6 M CA 1.558 56.673 55.300 -0.309 0.000 1.117 6 M CB -0.028 32.345 32.600 -0.378 0.000 1.320 6 M HN 0.133 8.423 8.290 -0.000 0.000 0.408 7 L N -0.233 120.943 121.223 -0.080 0.000 2.131 7 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 7 L C 2.603 179.433 176.870 -0.068 0.000 1.092 7 L CA 1.145 55.932 54.840 -0.089 0.000 0.759 7 L CB -0.545 41.391 42.059 -0.205 0.000 0.903 7 L HN 0.365 8.595 8.230 -0.000 0.000 0.435 8 R N 0.709 121.210 120.500 0.003 0.000 2.096 8 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 8 R C 2.031 178.311 176.300 -0.033 0.000 1.127 8 R CA 1.549 57.598 56.100 -0.086 0.000 0.968 8 R CB -0.369 29.936 30.300 0.008 0.000 0.861 8 R HN 0.273 8.543 8.270 -0.000 0.000 0.440 9 I N 0.457 121.046 120.570 0.032 0.000 2.286 9 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 9 I C 1.436 177.606 176.117 0.089 0.000 1.104 9 I CA 1.352 62.697 61.300 0.076 0.000 1.397 9 I CB -0.244 37.858 38.000 0.171 0.000 1.072 9 I HN 0.198 8.408 8.210 -0.000 0.000 0.417 10 D N 0.457 120.932 120.400 0.125 0.000 2.144 10 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 10 D C 2.065 178.417 176.300 0.086 0.000 0.978 10 D CA 1.102 55.181 54.000 0.131 0.000 0.833 10 D CB -0.025 40.886 40.800 0.185 0.000 0.961 10 D HN 0.316 8.686 8.370 -0.000 0.000 0.470 11 E N -0.123 120.104 120.200 0.046 0.000 2.307 11 E HA 0.224 4.573 4.350 -0.001 0.000 0.195 11 E C 1.373 177.984 176.600 0.018 0.000 0.975 11 E CA 0.510 56.949 56.400 0.066 0.000 0.878 11 E CB 0.635 30.377 29.700 0.070 0.000 0.845 11 E HN 0.195 8.555 8.360 -0.000 0.000 0.488 12 G N 1.519 110.296 108.800 -0.037 0.000 2.741 12 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.222 12 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.222 12 G C -0.976 173.869 174.900 -0.091 0.000 1.364 12 G CA -0.147 44.912 45.100 -0.068 0.000 0.866 12 G HN 0.194 8.484 8.290 -0.000 0.000 0.555 13 L N -0.174 120.991 121.223 -0.096 0.000 2.441 13 L HA 0.860 5.199 4.340 -0.001 0.000 0.270 13 L C -0.150 176.671 176.870 -0.081 0.000 0.973 13 L CA -0.687 54.109 54.840 -0.074 0.000 0.842 13 L CB 1.666 43.687 42.059 -0.063 0.000 1.239 13 L HN 0.791 9.021 8.230 -0.000 0.000 0.406 14 R N 5.468 125.943 120.500 -0.042 0.000 2.561 14 R HA 0.509 4.849 4.340 -0.001 0.000 0.297 14 R C -0.114 176.238 176.300 0.088 0.000 0.969 14 R CA -0.702 55.371 56.100 -0.044 0.000 0.879 14 R CB 1.902 32.034 30.300 -0.279 0.000 1.178 14 R HN 0.730 9.000 8.270 -0.000 0.000 0.445 15 L N 1.370 122.629 121.223 0.060 0.000 2.628 15 L HA 0.223 4.563 4.340 -0.001 0.000 0.229 15 L C 0.292 177.216 176.870 0.089 0.000 1.137 15 L CA 0.161 55.044 54.840 0.072 0.000 0.909 15 L CB -0.152 41.931 42.059 0.040 0.000 1.137 15 L HN 0.293 8.523 8.230 -0.000 0.000 0.470 16 K N 0.959 121.434 120.400 0.124 0.000 2.371 16 K HA 0.441 4.760 4.320 -0.001 0.000 0.251 16 K C -0.399 176.334 176.600 0.221 0.000 0.934 16 K CA -0.590 55.774 56.287 0.129 0.000 0.798 16 K CB 1.330 33.887 32.500 0.095 0.000 1.204 16 K HN -0.093 8.157 8.250 -0.000 0.000 0.427 17 I N 5.492 126.158 120.570 0.160 0.000 2.906 17 I HA -0.069 4.100 4.170 -0.001 0.000 0.302 17 I C -0.102 176.186 176.117 0.284 0.000 1.220 17 I CA 0.718 62.115 61.300 0.163 0.000 1.441 17 I CB -0.316 37.712 38.000 0.046 0.000 1.336 17 I HN 0.654 8.864 8.210 -0.000 0.000 0.565 18 Y N 4.653 125.062 120.300 0.181 0.000 2.677 18 Y HA 0.635 5.184 4.550 -0.001 0.000 0.334 18 Y C -1.150 174.854 175.900 0.173 0.000 1.154 18 Y CA -1.662 56.536 58.100 0.163 0.000 1.070 18 Y CB 0.908 39.423 38.460 0.093 0.000 1.294 18 Y HN 0.250 8.530 8.280 -0.000 0.000 0.475 19 K N 2.199 122.693 120.400 0.156 0.000 2.185 19 K HA 0.221 4.540 4.320 -0.001 0.000 0.269 19 K C -0.879 175.764 176.600 0.072 0.000 0.987 19 K CA -0.791 55.465 56.287 -0.053 0.000 0.865 19 K CB 1.205 33.627 32.500 -0.129 0.000 1.090 19 K HN 0.848 9.098 8.250 -0.000 0.000 0.450 20 D N 0.688 121.062 120.400 -0.044 0.000 2.398 20 D HA -0.075 4.564 4.640 -0.001 0.000 0.264 20 D C 1.154 177.465 176.300 0.019 0.000 1.263 20 D CA -0.168 53.876 54.000 0.075 0.000 1.037 20 D CB -0.016 40.821 40.800 0.062 0.000 1.101 20 D HN 0.557 8.927 8.370 -0.000 0.000 0.551 21 T N -3.167 111.411 114.554 0.040 0.000 2.929 21 T HA -0.124 4.225 4.350 -0.001 0.000 0.271 21 T C 1.068 175.718 174.700 -0.083 0.000 1.085 21 T CA 0.879 62.978 62.100 -0.001 0.000 1.125 21 T CB -0.227 68.661 68.868 0.033 0.000 0.874 21 T HN 0.396 8.636 8.240 -0.000 0.000 0.494 22 E N 0.887 120.984 120.200 -0.171 0.000 2.479 22 E HA 0.248 4.597 4.350 -0.001 0.000 0.193 22 E C 1.577 177.792 176.600 -0.643 0.000 1.049 22 E CA 0.539 56.711 56.400 -0.380 0.000 0.870 22 E CB 0.180 29.624 29.700 -0.427 0.000 0.944 22 E HN 0.739 9.099 8.360 -0.000 0.000 0.492 23 G N 1.230 109.753 108.800 -0.461 0.000 2.132 23 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.234 23 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.234 23 G C -0.362 174.247 174.900 -0.484 0.000 0.989 23 G CA -0.132 44.714 45.100 -0.423 0.000 0.676 23 G HN 0.118 8.408 8.290 -0.000 0.000 0.522 24 Y N -0.238 119.941 120.300 -0.202 0.000 2.334 24 Y HA 0.627 5.176 4.550 -0.001 0.000 0.328 24 Y C 0.714 176.455 175.900 -0.264 0.000 1.130 24 Y CA -2.167 55.792 58.100 -0.235 0.000 1.163 24 Y CB 0.516 38.901 38.460 -0.124 0.000 1.207 24 Y HN 0.165 8.445 8.280 -0.000 0.000 0.471 25 Y N 1.678 122.025 120.300 0.078 0.000 2.650 25 Y HA 0.215 4.764 4.550 -0.001 0.000 0.331 25 Y C 0.733 176.546 175.900 -0.145 0.000 1.165 25 Y CA 0.333 58.399 58.100 -0.056 0.000 1.473 25 Y CB -0.027 38.421 38.460 -0.020 0.000 1.224 25 Y HN 0.516 8.796 8.280 -0.000 0.000 0.533 26 T N 4.398 118.842 114.554 -0.183 0.000 2.841 26 T HA 0.745 5.094 4.350 -0.001 0.000 0.296 26 T C -1.189 173.282 174.700 -0.382 0.000 1.166 26 T CA -0.737 61.154 62.100 -0.347 0.000 1.007 26 T CB 2.148 70.640 68.868 -0.628 0.000 1.253 26 T HN 0.509 8.749 8.240 -0.000 0.000 0.511 27 I N -0.781 119.752 120.570 -0.062 0.000 3.149 27 I HA 0.554 4.723 4.170 -0.001 0.000 0.310 27 I C 0.586 176.892 176.117 0.315 0.000 1.343 27 I CA 0.335 61.758 61.300 0.206 0.000 0.955 27 I CB 1.570 39.662 38.000 0.154 0.000 1.309 27 I HN 0.912 9.122 8.210 -0.000 0.000 0.478 28 G N 4.073 113.048 108.800 0.292 0.000 2.591 28 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.298 28 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.298 28 G C 0.003 175.004 174.900 0.169 0.000 1.195 28 G CA 0.441 45.653 45.100 0.187 0.000 0.989 28 G HN 0.765 9.055 8.290 -0.000 0.000 0.551 29 I N 2.664 123.289 120.570 0.091 0.000 2.261 29 I HA 0.470 4.639 4.170 -0.001 0.000 0.285 29 I C 1.468 177.705 176.117 0.200 0.000 1.113 29 I CA 0.795 62.062 61.300 -0.055 0.000 1.377 29 I CB 0.023 37.647 38.000 -0.628 0.000 1.530 29 I HN 1.754 9.964 8.210 -0.000 0.000 0.607 30 G N 2.352 111.341 108.800 0.314 0.000 2.160 30 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.251 30 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.251 30 G C 0.209 175.251 174.900 0.237 0.000 1.008 30 G CA -0.007 45.312 45.100 0.366 0.000 0.724 30 G HN 0.723 9.013 8.290 -0.000 0.000 0.514 31 H N -0.165 118.989 119.070 0.139 0.000 2.934 31 H HA 0.508 5.063 4.556 -0.001 0.000 0.273 31 H C 0.674 175.992 175.328 -0.018 0.000 1.121 31 H CA -0.736 55.339 56.048 0.044 0.000 1.451 31 H CB 0.348 30.160 29.762 0.084 0.000 1.469 31 H HN 0.351 8.631 8.280 -0.000 0.000 0.476 32 L N 5.849 126.810 121.223 -0.436 0.000 2.462 32 L HA 0.070 4.409 4.340 -0.001 0.000 0.272 32 L C -0.117 176.565 176.870 -0.314 0.000 1.166 32 L CA 0.448 55.113 54.840 -0.291 0.000 0.880 32 L CB 0.240 42.144 42.059 -0.257 0.000 1.142 32 L HN 0.861 9.091 8.230 -0.000 0.000 0.473 33 L N 3.210 124.374 121.223 -0.098 0.000 2.168 33 L HA 0.231 4.570 4.340 -0.001 0.000 0.203 33 L C 0.863 177.712 176.870 -0.035 0.000 1.078 33 L CA 0.825 55.658 54.840 -0.011 0.000 0.780 33 L CB -0.145 41.956 42.059 0.070 0.000 0.939 33 L HN 0.812 9.042 8.230 -0.000 0.000 0.451 34 T N -1.976 112.561 114.554 -0.030 0.000 2.893 34 T HA 0.193 4.542 4.350 -0.001 0.000 0.337 34 T C -0.431 174.197 174.700 -0.119 0.000 1.587 34 T CA -0.659 61.405 62.100 -0.060 0.000 1.066 34 T CB 1.420 70.292 68.868 0.007 0.000 1.414 34 T HN -0.011 8.229 8.240 -0.000 0.000 0.488 35 K N 1.024 121.272 120.400 -0.253 0.000 2.393 35 K HA 0.203 4.522 4.320 -0.001 0.000 0.193 35 K C 0.961 177.506 176.600 -0.091 0.000 1.026 35 K CA -0.026 55.975 56.287 -0.476 0.000 1.064 35 K CB 0.328 32.407 32.500 -0.701 0.000 0.833 35 K HN 0.486 8.736 8.250 -0.000 0.000 0.521 36 S N 2.033 117.732 115.700 -0.002 0.000 2.562 36 S HA 0.086 4.555 4.470 -0.001 0.000 0.281 36 S C -1.782 172.925 174.600 0.178 0.000 1.333 36 S CA -1.323 56.922 58.200 0.074 0.000 1.052 36 S CB 0.703 63.935 63.200 0.053 0.000 0.884 36 S HN -0.057 8.253 8.310 -0.000 0.000 0.506 37 P HA 0.081 4.501 4.420 -0.000 0.000 0.242 37 P C 0.059 177.532 177.300 0.288 0.000 1.197 37 P CA 0.267 63.473 63.100 0.177 0.000 0.765 37 P CB -0.042 31.721 31.700 0.104 0.000 0.936 38 S N 0.305 116.148 115.700 0.239 0.000 2.452 38 S HA 0.206 4.676 4.470 -0.001 0.000 0.284 38 S C 0.996 175.619 174.600 0.038 0.000 1.171 38 S CA -0.701 57.589 58.200 0.150 0.000 1.064 38 S CB 0.109 63.348 63.200 0.066 0.000 0.967 38 S HN -0.135 8.175 8.310 -0.000 0.000 0.484 39 L N 6.116 127.275 121.223 -0.106 0.000 2.191 39 L HA 0.011 4.350 4.340 -0.001 0.000 0.212 39 L C 1.836 178.544 176.870 -0.271 0.000 1.103 39 L CA 1.748 56.306 54.840 -0.469 0.000 0.769 39 L CB -0.638 41.209 42.059 -0.355 0.000 0.908 39 L HN 0.673 8.903 8.230 -0.000 0.000 0.438 40 N N 0.057 118.681 118.700 -0.126 0.000 2.135 40 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 40 N C 1.850 177.317 175.510 -0.073 0.000 1.027 40 N CA 1.453 54.454 53.050 -0.083 0.000 0.849 40 N CB -0.352 38.111 38.487 -0.042 0.000 1.002 40 N HN 0.472 8.852 8.380 -0.000 0.000 0.425 41 A N 1.271 124.060 122.820 -0.051 0.000 1.940 41 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 41 A C 2.375 179.933 177.584 -0.044 0.000 1.176 41 A CA 1.960 53.980 52.037 -0.029 0.000 0.631 41 A CB -0.675 18.326 19.000 0.002 0.000 0.814 41 A HN 0.341 8.491 8.150 -0.000 0.000 0.446 42 A N -0.367 122.394 122.820 -0.099 0.000 1.898 42 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 42 A C 2.084 179.609 177.584 -0.098 0.000 1.181 42 A CA 1.743 53.714 52.037 -0.110 0.000 0.620 42 A CB -0.362 18.473 19.000 -0.275 0.000 0.819 42 A HN 0.517 8.668 8.150 -0.000 0.000 0.442 43 K N 0.067 120.392 120.400 -0.125 0.000 2.148 43 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 43 K C 2.225 178.800 176.600 -0.042 0.000 1.050 43 K CA 1.323 57.564 56.287 -0.078 0.000 0.942 43 K CB -0.081 32.373 32.500 -0.076 0.000 0.724 43 K HN 0.418 8.668 8.250 -0.000 0.000 0.446 44 S N 0.939 116.617 115.700 -0.038 0.000 2.383 44 S HA -0.087 4.383 4.470 -0.001 0.000 0.227 44 S C 1.623 176.217 174.600 -0.009 0.000 1.026 44 S CA 0.940 59.128 58.200 -0.020 0.000 0.981 44 S CB -0.061 63.128 63.200 -0.017 0.000 0.818 44 S HN 0.247 8.557 8.310 -0.000 0.000 0.472 45 E N 1.134 121.331 120.200 -0.005 0.000 2.072 45 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 45 E C 2.102 178.717 176.600 0.026 0.000 0.985 45 E CA 0.534 56.943 56.400 0.015 0.000 0.801 45 E CB -0.493 29.220 29.700 0.022 0.000 0.750 45 E HN 0.335 8.695 8.360 -0.000 0.000 0.452 46 L N 1.916 123.149 121.223 0.016 0.000 2.012 46 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 46 L C 1.552 178.423 176.870 0.002 0.000 1.073 46 L CA 1.949 56.799 54.840 0.017 0.000 0.748 46 L CB -0.508 41.555 42.059 0.007 0.000 0.891 46 L HN -0.069 8.161 8.230 -0.000 0.000 0.431 47 D N -0.478 119.920 120.400 -0.003 0.000 2.144 47 D HA -0.218 4.421 4.640 -0.001 0.000 0.199 47 D C 2.124 178.423 176.300 -0.003 0.000 0.984 47 D CA 1.342 55.339 54.000 -0.005 0.000 0.834 47 D CB -0.040 40.756 40.800 -0.007 0.000 0.955 47 D HN 0.423 8.793 8.370 -0.000 0.000 0.465 48 K N 0.790 121.191 120.400 0.001 0.000 2.026 48 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 48 K C 2.000 178.602 176.600 0.004 0.000 1.048 48 K CA 1.344 57.633 56.287 0.004 0.000 0.929 48 K CB -0.034 32.471 32.500 0.008 0.000 0.713 48 K HN 0.009 8.259 8.250 -0.000 0.000 0.439 49 A N 0.988 123.811 122.820 0.005 0.000 1.930 49 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 49 A C 1.986 179.552 177.584 -0.030 0.000 1.175 49 A CA 1.234 53.265 52.037 -0.011 0.000 0.627 49 A CB -0.350 18.636 19.000 -0.024 0.000 0.815 49 A HN 0.313 8.463 8.150 -0.000 0.000 0.443 50 I N -1.560 118.994 120.570 -0.027 0.000 2.703 50 I HA 0.099 4.269 4.170 -0.001 0.000 0.259 50 I C 1.780 177.890 176.117 -0.012 0.000 1.151 50 I CA 1.453 62.739 61.300 -0.023 0.000 1.470 50 I CB -1.437 36.552 38.000 -0.018 0.000 1.112 50 I HN 0.538 8.748 8.210 -0.000 0.000 0.437 51 G N 2.747 111.542 108.800 -0.008 0.000 2.165 51 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.226 51 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.226 51 G C 0.324 175.222 174.900 -0.004 0.000 1.035 51 G CA 0.365 45.462 45.100 -0.005 0.000 0.744 51 G HN 0.610 8.900 8.290 -0.000 0.000 0.501 52 R N -1.994 118.503 120.500 -0.004 0.000 2.728 52 R HA 0.457 4.796 4.340 -0.001 0.000 0.274 52 R C -1.108 175.189 176.300 -0.004 0.000 1.030 52 R CA -0.885 55.212 56.100 -0.004 0.000 0.876 52 R CB 0.145 30.443 30.300 -0.003 0.000 1.259 52 R HN 0.032 8.302 8.270 -0.000 0.000 0.468 53 N N 0.652 119.350 118.700 -0.004 0.000 2.421 53 N HA 0.028 4.768 4.740 -0.001 0.000 0.260 53 N C 0.731 176.239 175.510 -0.004 0.000 1.173 53 N CA 0.309 53.356 53.050 -0.005 0.000 0.960 53 N CB 1.128 39.613 38.487 -0.004 0.000 1.273 53 N HN 0.655 9.035 8.380 -0.000 0.000 0.497 54 T N 0.095 114.646 114.554 -0.005 0.000 3.035 54 T HA 0.031 4.380 4.350 -0.001 0.000 0.259 54 T C 0.926 175.625 174.700 -0.002 0.000 1.078 54 T CA 0.084 62.183 62.100 -0.002 0.000 1.132 54 T CB -0.043 68.825 68.868 -0.000 0.000 0.900 54 T HN 0.509 8.749 8.240 -0.000 0.000 0.480 55 N N 0.726 119.422 118.700 -0.007 0.000 2.776 55 N HA -0.150 4.589 4.740 -0.001 0.000 0.250 55 N C 0.942 176.447 175.510 -0.007 0.000 1.112 55 N CA 1.457 54.502 53.050 -0.008 0.000 0.733 55 N CB -1.601 36.884 38.487 -0.004 0.000 1.097 55 N HN 1.145 9.525 8.380 -0.000 0.000 0.558 56 G N -2.830 105.965 108.800 -0.009 0.000 2.162 56 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 56 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 56 G C -0.084 174.828 174.900 0.020 0.000 0.976 56 G CA 0.524 45.621 45.100 -0.005 0.000 0.655 56 G HN 0.923 9.213 8.290 -0.000 0.000 0.533 57 V N 1.579 121.505 119.914 0.019 0.000 2.789 57 V HA 0.809 4.928 4.120 -0.001 0.000 0.311 57 V C 0.421 176.530 176.094 0.024 0.000 1.073 57 V CA -0.423 61.895 62.300 0.029 0.000 0.921 57 V CB 1.980 33.817 31.823 0.022 0.000 1.009 57 V HN 0.760 8.950 8.190 -0.000 0.000 0.426 58 I N 0.556 121.145 120.570 0.031 0.000 3.145 58 I HA 0.899 5.068 4.170 -0.001 0.000 0.313 58 I C 0.207 176.338 176.117 0.024 0.000 1.122 58 I CA -0.629 60.686 61.300 0.024 0.000 0.987 58 I CB 2.534 40.549 38.000 0.025 0.000 1.236 58 I HN 0.665 8.875 8.210 -0.000 0.000 0.453 59 T N -0.943 113.623 114.554 0.019 0.000 2.862 59 T HA 0.334 4.683 4.350 -0.001 0.000 0.276 59 T C 0.742 175.456 174.700 0.023 0.000 0.974 59 T CA -0.401 61.710 62.100 0.018 0.000 0.966 59 T CB 1.726 70.602 68.868 0.013 0.000 1.072 59 T HN 0.876 9.116 8.240 -0.000 0.000 0.538 60 K N 0.142 120.555 120.400 0.021 0.000 2.097 60 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 60 K C 1.612 178.231 176.600 0.032 0.000 1.049 60 K CA 1.742 58.044 56.287 0.024 0.000 0.933 60 K CB -0.438 32.072 32.500 0.017 0.000 0.717 60 K HN 0.587 8.837 8.250 -0.000 0.000 0.442 61 D N 0.671 121.085 120.400 0.024 0.000 2.117 61 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 61 D C 1.648 177.967 176.300 0.032 0.000 0.987 61 D CA 1.252 55.266 54.000 0.025 0.000 0.829 61 D CB -0.063 40.745 40.800 0.014 0.000 0.961 61 D HN 0.411 8.781 8.370 -0.000 0.000 0.460 62 E N 0.505 120.721 120.200 0.025 0.000 2.150 62 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 62 E C 2.070 178.691 176.600 0.034 0.000 0.985 62 E CA 0.819 57.231 56.400 0.021 0.000 0.814 62 E CB 0.014 29.721 29.700 0.011 0.000 0.752 62 E HN 0.183 8.543 8.360 -0.000 0.000 0.466 63 A N 1.423 124.273 122.820 0.050 0.000 1.873 63 A HA -0.221 4.098 4.320 -0.001 0.000 0.215 63 A C 1.915 179.582 177.584 0.138 0.000 1.186 63 A CA 1.377 53.459 52.037 0.076 0.000 0.616 63 A CB -0.355 18.683 19.000 0.064 0.000 0.823 63 A HN 0.129 8.279 8.150 -0.000 0.000 0.442 64 E N -0.647 119.635 120.200 0.137 0.000 2.204 64 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 64 E C 2.016 178.733 176.600 0.196 0.000 0.989 64 E CA 1.291 57.818 56.400 0.212 0.000 0.824 64 E CB -0.052 29.729 29.700 0.134 0.000 0.756 64 E HN 0.666 9.026 8.360 -0.000 0.000 0.477 65 K N 0.881 121.349 120.400 0.115 0.000 2.025 65 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 65 K C 1.998 178.663 176.600 0.108 0.000 1.049 65 K CA 0.817 57.153 56.287 0.083 0.000 0.933 65 K CB -0.007 32.516 32.500 0.039 0.000 0.714 65 K HN 0.053 8.303 8.250 -0.000 0.000 0.438 66 L N 0.287 121.565 121.223 0.093 0.000 2.079 66 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 66 L C 2.414 179.449 176.870 0.275 0.000 1.081 66 L CA 0.978 55.855 54.840 0.062 0.000 0.752 66 L CB -0.497 41.492 42.059 -0.116 0.000 0.896 66 L HN 0.243 8.473 8.230 -0.000 0.000 0.433 67 F N 1.457 121.509 119.950 0.170 0.000 2.102 67 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 67 F C 2.461 178.456 175.800 0.325 0.000 1.105 67 F CA 1.411 59.581 58.000 0.284 0.000 1.239 67 F CB -0.593 38.561 39.000 0.257 0.000 0.991 67 F HN 0.116 8.416 8.300 -0.000 0.000 0.474 68 N N 0.578 119.422 118.700 0.241 0.000 2.094 68 N HA -0.220 4.519 4.740 -0.001 0.000 0.191 68 N C 1.854 177.454 175.510 0.150 0.000 1.023 68 N CA 1.750 54.899 53.050 0.165 0.000 0.857 68 N CB -0.594 37.937 38.487 0.072 0.000 1.013 68 N HN 0.532 8.912 8.380 -0.000 0.000 0.426 69 Q N 0.300 120.188 119.800 0.148 0.000 2.084 69 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 69 Q C 1.116 177.201 176.000 0.142 0.000 0.978 69 Q CA 1.047 56.922 55.803 0.120 0.000 0.844 69 Q CB 0.016 28.814 28.738 0.099 0.000 0.898 69 Q HN 0.329 8.599 8.270 -0.000 0.000 0.426 70 D N -0.186 120.349 120.400 0.226 0.000 2.144 70 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 70 D C 1.950 178.391 176.300 0.236 0.000 0.978 70 D CA 0.736 54.879 54.000 0.238 0.000 0.833 70 D CB 0.003 41.022 40.800 0.365 0.000 0.961 70 D HN 0.039 8.409 8.370 -0.000 0.000 0.470 71 V N 1.168 121.193 119.914 0.185 0.000 2.270 71 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 71 V C 2.198 178.290 176.094 -0.004 0.000 1.043 71 V CA 1.783 64.080 62.300 -0.005 0.000 1.014 71 V CB -0.428 31.108 31.823 -0.479 0.000 0.645 71 V HN 0.092 8.282 8.190 -0.000 0.000 0.447 72 D N 0.521 120.940 120.400 0.032 0.000 2.116 72 D HA -0.190 4.450 4.640 -0.001 0.000 0.193 72 D C 2.115 178.425 176.300 0.017 0.000 0.998 72 D CA 1.854 55.873 54.000 0.032 0.000 0.836 72 D CB -0.193 40.640 40.800 0.055 0.000 0.951 72 D HN 0.365 8.735 8.370 -0.000 0.000 0.449 73 A N 0.398 123.238 122.820 0.032 0.000 1.933 73 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 73 A C 2.386 179.965 177.584 -0.009 0.000 1.175 73 A CA 2.358 54.402 52.037 0.012 0.000 0.628 73 A CB -0.949 18.063 19.000 0.019 0.000 0.814 73 A HN 0.335 8.485 8.150 -0.000 0.000 0.444 74 A N -0.525 122.300 122.820 0.009 0.000 1.877 74 A HA 0.004 4.323 4.320 -0.001 0.000 0.216 74 A C 2.240 179.783 177.584 -0.068 0.000 1.186 74 A CA 1.785 53.819 52.037 -0.006 0.000 0.620 74 A CB -0.975 18.072 19.000 0.077 0.000 0.822 74 A HN 0.382 8.532 8.150 -0.000 0.000 0.443 75 V N -0.040 119.827 119.914 -0.078 0.000 2.261 75 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 75 V C 2.632 178.634 176.094 -0.154 0.000 1.047 75 V CA 2.333 64.541 62.300 -0.152 0.000 1.015 75 V CB -0.836 30.933 31.823 -0.091 0.000 0.642 75 V HN 0.521 8.711 8.190 -0.000 0.000 0.446 76 R N -0.007 120.443 120.500 -0.083 0.000 2.127 76 R HA -0.126 4.213 4.340 -0.001 0.000 0.238 76 R C 2.410 178.664 176.300 -0.077 0.000 1.134 76 R CA 1.437 57.496 56.100 -0.068 0.000 0.975 76 R CB -0.737 29.543 30.300 -0.033 0.000 0.865 76 R HN 0.620 8.890 8.270 -0.000 0.000 0.447 77 G N 0.693 109.448 108.800 -0.076 0.000 2.408 77 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 77 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 77 G C 1.414 176.257 174.900 -0.095 0.000 1.150 77 G CA 0.341 45.399 45.100 -0.071 0.000 0.776 77 G HN 0.161 8.451 8.290 -0.000 0.000 0.542 78 I N 0.474 120.953 120.570 -0.150 0.000 2.179 78 I HA -0.141 4.029 4.170 -0.001 0.000 0.242 78 I C 2.577 178.586 176.117 -0.178 0.000 1.088 78 I CA 0.801 61.981 61.300 -0.198 0.000 1.357 78 I CB -0.124 37.636 38.000 -0.400 0.000 1.051 78 I HN 0.117 8.327 8.210 -0.000 0.000 0.409 79 L N -0.103 121.003 121.223 -0.194 0.000 2.265 79 L HA -0.154 4.185 4.340 -0.001 0.000 0.215 79 L C 2.378 179.215 176.870 -0.055 0.000 1.117 79 L CA 1.063 55.835 54.840 -0.113 0.000 0.782 79 L CB -0.491 41.514 42.059 -0.089 0.000 0.914 79 L HN 0.179 8.409 8.230 -0.000 0.000 0.441 80 R N -0.662 119.805 120.500 -0.054 0.000 2.280 80 R HA 0.061 4.400 4.340 -0.001 0.000 0.195 80 R C 0.594 176.878 176.300 -0.026 0.000 0.935 80 R CA -0.145 55.936 56.100 -0.032 0.000 1.033 80 R CB 0.073 30.354 30.300 -0.031 0.000 0.964 80 R HN 0.196 8.466 8.270 -0.000 0.000 0.489 81 N N 0.806 119.486 118.700 -0.033 0.000 2.408 81 N HA 0.078 4.817 4.740 -0.001 0.000 0.257 81 N C 0.437 175.943 175.510 -0.007 0.000 1.064 81 N CA 0.059 53.096 53.050 -0.021 0.000 0.952 81 N CB 1.700 40.172 38.487 -0.026 0.000 1.093 81 N HN 0.039 8.419 8.380 -0.000 0.000 0.490 82 A N 4.278 127.097 122.820 -0.001 0.000 2.019 82 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 82 A C 1.901 179.493 177.584 0.012 0.000 1.164 82 A CA 1.391 53.432 52.037 0.006 0.000 0.644 82 A CB -0.010 18.992 19.000 0.004 0.000 0.805 82 A HN 0.623 8.773 8.150 -0.000 0.000 0.449 83 K N -0.556 119.851 120.400 0.011 0.000 2.186 83 K HA 0.247 4.566 4.320 -0.001 0.000 0.202 83 K C 1.684 178.300 176.600 0.027 0.000 1.052 83 K CA 0.725 57.022 56.287 0.017 0.000 0.965 83 K CB -0.211 32.298 32.500 0.016 0.000 0.746 83 K HN 0.501 8.751 8.250 -0.000 0.000 0.457 84 L N -0.030 121.208 121.223 0.024 0.000 2.168 84 L HA 0.044 4.383 4.340 -0.001 0.000 0.203 84 L C 2.298 179.214 176.870 0.077 0.000 1.078 84 L CA 0.698 55.562 54.840 0.040 0.000 0.780 84 L CB -0.348 41.716 42.059 0.008 0.000 0.939 84 L HN 0.093 8.323 8.230 -0.000 0.000 0.451 85 K N 0.758 121.188 120.400 0.051 0.000 2.059 85 K HA -0.198 4.121 4.320 -0.001 0.000 0.212 85 K C -0.586 176.094 176.600 0.133 0.000 1.050 85 K CA 1.964 58.302 56.287 0.086 0.000 0.927 85 K CB -0.788 31.737 32.500 0.043 0.000 0.714 85 K HN 0.177 8.427 8.250 -0.000 0.000 0.447 86 P HA -0.104 4.316 4.420 -0.000 0.000 0.218 86 P C 1.383 178.734 177.300 0.085 0.000 1.149 86 P CA 0.947 64.092 63.100 0.075 0.000 0.817 86 P CB 0.025 31.752 31.700 0.045 0.000 0.785 87 V N -1.084 118.889 119.914 0.099 0.000 2.323 87 V HA -0.244 3.875 4.120 -0.001 0.000 0.244 87 V C 2.474 178.646 176.094 0.131 0.000 1.041 87 V CA 1.595 63.953 62.300 0.097 0.000 1.025 87 V CB -1.599 30.273 31.823 0.083 0.000 0.656 87 V HN -0.018 8.172 8.190 -0.000 0.000 0.451 88 Y N 1.622 121.951 120.300 0.049 0.000 2.165 88 Y HA -0.274 4.274 4.550 -0.003 0.000 0.286 88 Y C 2.324 178.256 175.900 0.053 0.000 1.155 88 Y CA 2.102 60.236 58.100 0.057 0.000 1.164 88 Y CB -0.320 38.164 38.460 0.039 0.000 0.978 88 Y HN 0.301 8.581 8.280 -0.000 0.000 0.513 89 D N -0.853 119.622 120.400 0.126 0.000 2.218 89 D HA -0.149 4.491 4.640 -0.001 0.000 0.204 89 D C 2.360 178.654 176.300 -0.010 0.000 0.976 89 D CA 1.484 55.513 54.000 0.047 0.000 0.853 89 D CB -0.368 40.486 40.800 0.091 0.000 0.939 89 D HN 0.509 8.879 8.370 -0.000 0.000 0.481 90 S N -0.571 115.136 115.700 0.011 0.000 2.489 90 S HA 0.009 4.478 4.470 -0.001 0.000 0.228 90 S C 1.063 175.684 174.600 0.035 0.000 0.995 90 S CA -0.076 58.138 58.200 0.024 0.000 0.934 90 S CB -0.177 63.046 63.200 0.038 0.000 0.771 90 S HN 0.093 8.403 8.310 -0.000 0.000 0.522 91 L N 3.005 124.219 121.223 -0.014 0.000 2.439 91 L HA 0.348 4.688 4.340 -0.001 0.000 0.261 91 L C 0.640 177.465 176.870 -0.075 0.000 1.153 91 L CA -0.841 53.998 54.840 -0.001 0.000 0.808 91 L CB 0.385 42.411 42.059 -0.055 0.000 1.126 91 L HN 0.382 8.612 8.230 -0.000 0.000 0.460 92 D N 0.997 121.359 120.400 -0.063 0.000 2.383 92 D HA 0.125 4.764 4.640 -0.001 0.000 0.248 92 D C 0.780 176.987 176.300 -0.156 0.000 1.170 92 D CA -0.126 53.815 54.000 -0.097 0.000 0.977 92 D CB 1.430 42.170 40.800 -0.100 0.000 1.120 92 D HN 0.569 8.939 8.370 -0.000 0.000 0.481 93 A N 0.883 123.628 122.820 -0.125 0.000 1.892 93 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 93 A C 2.389 179.875 177.584 -0.164 0.000 1.188 93 A CA 1.976 53.949 52.037 -0.108 0.000 0.631 93 A CB -1.042 17.939 19.000 -0.031 0.000 0.822 93 A HN 0.462 8.611 8.150 -0.000 0.000 0.447 94 V N -0.016 119.732 119.914 -0.277 0.000 2.261 94 V HA -0.300 3.820 4.120 -0.001 0.000 0.246 94 V C 2.628 178.387 176.094 -0.558 0.000 1.047 94 V CA 2.361 64.317 62.300 -0.574 0.000 1.015 94 V CB -0.882 30.495 31.823 -0.743 0.000 0.642 94 V HN 0.551 8.741 8.190 -0.000 0.000 0.446 95 R N -0.308 119.936 120.500 -0.426 0.000 2.120 95 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 95 R C 2.507 178.660 176.300 -0.244 0.000 1.123 95 R CA 1.237 57.120 56.100 -0.362 0.000 0.975 95 R CB -0.375 29.813 30.300 -0.188 0.000 0.866 95 R HN 0.481 8.751 8.270 -0.000 0.000 0.446 96 R N 0.424 120.795 120.500 -0.216 0.000 2.105 96 R HA -0.108 4.231 4.340 -0.001 0.000 0.239 96 R C 2.332 178.618 176.300 -0.023 0.000 1.135 96 R CA 1.378 57.375 56.100 -0.171 0.000 0.967 96 R CB -0.352 29.754 30.300 -0.323 0.000 0.861 96 R HN 0.222 8.492 8.270 -0.000 0.000 0.442 97 A N 1.184 123.935 122.820 -0.115 0.000 1.902 97 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 97 A C 2.369 179.865 177.584 -0.146 0.000 1.181 97 A CA 1.677 53.672 52.037 -0.069 0.000 0.623 97 A CB -0.614 18.408 19.000 0.037 0.000 0.818 97 A HN 0.399 8.549 8.150 -0.000 0.000 0.443 98 A N -0.184 122.421 122.820 -0.359 0.000 1.933 98 A HA 0.154 4.473 4.320 -0.001 0.000 0.218 98 A C 2.477 179.929 177.584 -0.221 0.000 1.175 98 A CA 2.058 53.779 52.037 -0.526 0.000 0.628 98 A CB -0.933 17.197 19.000 -1.450 0.000 0.814 98 A HN 1.044 9.194 8.150 -0.000 0.000 0.444 99 A N -0.048 122.779 122.820 0.011 0.000 1.902 99 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 99 A C 2.093 179.767 177.584 0.151 0.000 1.181 99 A CA 1.506 53.711 52.037 0.280 0.000 0.623 99 A CB -0.579 18.660 19.000 0.398 0.000 0.818 99 A HN 0.498 8.648 8.150 -0.000 0.000 0.443 100 I N -0.026 120.616 120.570 0.119 0.000 2.252 100 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 100 I C 2.473 178.635 176.117 0.075 0.000 1.102 100 I CA 1.268 62.611 61.300 0.072 0.000 1.385 100 I CB -0.433 37.589 38.000 0.037 0.000 1.064 100 I HN 0.390 8.600 8.210 -0.000 0.000 0.414 101 N N 1.379 120.101 118.700 0.036 0.000 2.104 101 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 101 N C 1.939 177.524 175.510 0.125 0.000 1.024 101 N CA 1.774 54.864 53.050 0.066 0.000 0.853 101 N CB -0.091 38.425 38.487 0.048 0.000 1.008 101 N HN 0.290 8.670 8.380 -0.000 0.000 0.424 102 M N -0.204 119.424 119.600 0.047 0.000 2.117 102 M HA -0.126 4.353 4.480 -0.001 0.000 0.262 102 M C 2.214 178.474 176.300 -0.067 0.000 1.065 102 M CA 1.036 56.274 55.300 -0.102 0.000 1.114 102 M CB -0.158 32.269 32.600 -0.288 0.000 1.361 102 M HN -0.054 8.236 8.290 -0.000 0.000 0.408 103 V N -0.146 119.767 119.914 -0.003 0.000 2.343 103 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 103 V C 2.104 178.237 176.094 0.065 0.000 1.051 103 V CA 1.834 64.136 62.300 0.004 0.000 1.036 103 V CB -0.706 31.117 31.823 0.001 0.000 0.654 103 V HN 0.370 8.560 8.190 -0.000 0.000 0.451 104 F N 0.573 120.514 119.950 -0.016 0.000 2.126 104 F HA -0.261 4.265 4.527 -0.002 0.000 0.299 104 F C 2.568 178.389 175.800 0.034 0.000 1.096 104 F CA 2.427 60.439 58.000 0.021 0.000 1.255 104 F CB -0.146 38.886 39.000 0.053 0.000 0.997 104 F HN 0.150 8.450 8.300 -0.000 0.000 0.479 105 Q N 0.051 120.018 119.800 0.280 0.000 2.049 105 Q HA -0.175 4.164 4.340 -0.001 0.000 0.198 105 Q C 1.978 178.025 176.000 0.079 0.000 0.971 105 Q CA 1.929 57.857 55.803 0.209 0.000 0.833 105 Q CB -0.092 28.795 28.738 0.249 0.000 0.896 105 Q HN 0.622 8.892 8.270 -0.000 0.000 0.434 106 M N -2.319 117.289 119.600 0.014 0.000 2.313 106 M HA 0.403 4.882 4.480 -0.001 0.000 0.273 106 M C 0.385 176.672 176.300 -0.022 0.000 1.049 106 M CA 0.486 55.785 55.300 -0.003 0.000 1.004 106 M CB 1.366 33.941 32.600 -0.041 0.000 1.461 106 M HN 0.116 8.406 8.290 -0.000 0.000 0.514 107 G N 2.635 111.409 108.800 -0.044 0.000 2.755 107 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.686 107 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.686 107 G C -0.004 174.873 174.900 -0.039 0.000 1.427 107 G CA 0.163 45.233 45.100 -0.050 0.000 0.873 107 G HN 0.763 9.053 8.290 -0.000 0.000 0.580 108 E N -0.603 119.574 120.200 -0.039 0.000 2.204 108 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 108 E C 2.249 178.842 176.600 -0.012 0.000 0.990 108 E CA 2.403 58.784 56.400 -0.031 0.000 0.821 108 E CB -0.279 29.399 29.700 -0.036 0.000 0.750 108 E HN 0.751 9.111 8.360 -0.000 0.000 0.477 109 T N -0.986 113.563 114.554 -0.008 0.000 2.732 109 T HA 0.019 4.368 4.350 -0.001 0.000 0.261 109 T C 2.066 176.788 174.700 0.036 0.000 1.040 109 T CA 0.818 62.923 62.100 0.009 0.000 1.145 109 T CB -1.022 67.846 68.868 0.000 0.000 0.866 109 T HN 0.318 8.558 8.240 -0.000 0.000 0.427 110 G N 1.520 110.342 108.800 0.038 0.000 2.476 110 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 110 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 110 G C 1.680 176.673 174.900 0.154 0.000 1.164 110 G CA 1.188 46.340 45.100 0.086 0.000 0.768 110 G HN 0.458 8.748 8.290 -0.000 0.000 0.560 111 V N 1.552 121.496 119.914 0.049 0.000 2.358 111 V HA -0.077 4.042 4.120 -0.001 0.000 0.246 111 V C 3.312 179.487 176.094 0.134 0.000 1.047 111 V CA 1.776 64.085 62.300 0.015 0.000 1.035 111 V CB -0.912 30.840 31.823 -0.118 0.000 0.658 111 V HN 0.483 8.673 8.190 -0.000 0.000 0.452 112 A N 0.723 123.592 122.820 0.081 0.000 2.084 112 A HA -0.147 4.173 4.320 -0.001 0.000 0.221 112 A C 2.208 179.848 177.584 0.092 0.000 1.161 112 A CA 1.797 53.875 52.037 0.069 0.000 0.653 112 A CB -0.938 18.082 19.000 0.034 0.000 0.802 112 A HN 0.584 8.734 8.150 -0.000 0.000 0.457 113 G N -2.576 106.304 108.800 0.132 0.000 2.920 113 G HA2 0.181 4.140 3.960 -0.001 0.000 0.208 113 G HA3 0.181 4.140 3.960 -0.001 0.000 0.208 113 G C 0.422 175.317 174.900 -0.008 0.000 1.159 113 G CA 0.041 45.175 45.100 0.055 0.000 0.784 113 G HN 0.398 8.688 8.290 -0.000 0.000 0.535 114 F N 1.210 121.141 119.950 -0.032 0.000 2.916 114 F HA 0.251 4.776 4.527 -0.003 0.000 0.294 114 F C 2.054 177.833 175.800 -0.036 0.000 1.189 114 F CA -0.373 57.607 58.000 -0.034 0.000 1.369 114 F CB 0.016 38.977 39.000 -0.065 0.000 0.961 114 F HN -0.066 8.234 8.300 -0.000 0.000 0.508 115 T N -0.102 114.500 114.554 0.080 0.000 2.649 115 T HA -0.263 4.087 4.350 -0.001 0.000 0.268 115 T C 2.030 176.747 174.700 0.028 0.000 1.036 115 T CA 1.976 64.101 62.100 0.042 0.000 1.157 115 T CB -0.104 68.770 68.868 0.011 0.000 0.861 115 T HN 0.309 8.549 8.240 -0.000 0.000 0.445 116 N N 0.811 119.520 118.700 0.015 0.000 2.142 116 N HA -0.022 4.717 4.740 -0.001 0.000 0.186 116 N C 2.207 177.728 175.510 0.017 0.000 1.023 116 N CA 1.091 54.145 53.050 0.005 0.000 0.852 116 N CB -0.550 37.932 38.487 -0.009 0.000 0.998 116 N HN 0.304 8.684 8.380 -0.000 0.000 0.424 117 S N 1.337 117.072 115.700 0.059 0.000 2.368 117 S HA 0.032 4.502 4.470 -0.001 0.000 0.225 117 S C 2.166 176.758 174.600 -0.012 0.000 1.030 117 S CA 0.586 58.816 58.200 0.050 0.000 0.999 117 S CB -0.251 63.038 63.200 0.147 0.000 0.844 117 S HN 0.237 8.547 8.310 -0.000 0.000 0.459 118 L N 1.089 122.315 121.223 0.006 0.000 2.046 118 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 118 L C 2.758 179.614 176.870 -0.024 0.000 1.077 118 L CA 1.332 56.160 54.840 -0.020 0.000 0.747 118 L CB -0.466 41.600 42.059 0.012 0.000 0.896 118 L HN 0.253 8.483 8.230 -0.000 0.000 0.432 119 R N 0.305 120.794 120.500 -0.018 0.000 2.096 119 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 119 R C 2.300 178.565 176.300 -0.059 0.000 1.127 119 R CA 1.470 57.551 56.100 -0.031 0.000 0.968 119 R CB -0.130 30.155 30.300 -0.024 0.000 0.861 119 R HN 0.294 8.564 8.270 -0.000 0.000 0.440 120 M N 0.323 119.887 119.600 -0.060 0.000 2.175 120 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 120 M C 2.166 178.380 176.300 -0.143 0.000 1.063 120 M CA 1.439 56.682 55.300 -0.094 0.000 1.119 120 M CB -0.096 32.465 32.600 -0.065 0.000 1.377 120 M HN 0.175 8.465 8.290 -0.000 0.000 0.415 121 L N -0.350 120.817 121.223 -0.092 0.000 2.056 121 L HA -0.229 4.110 4.340 -0.001 0.000 0.207 121 L C 2.641 179.454 176.870 -0.096 0.000 1.078 121 L CA 1.410 56.225 54.840 -0.042 0.000 0.749 121 L CB -0.673 41.377 42.059 -0.015 0.000 0.901 121 L HN 0.385 8.615 8.230 -0.000 0.000 0.433 122 Q N 0.066 119.826 119.800 -0.067 0.000 2.170 122 Q HA -0.254 4.086 4.340 -0.001 0.000 0.203 122 Q C 2.030 177.952 176.000 -0.130 0.000 0.976 122 Q CA 1.522 57.291 55.803 -0.057 0.000 0.858 122 Q CB 0.056 28.777 28.738 -0.028 0.000 0.907 122 Q HN 0.530 8.800 8.270 -0.000 0.000 0.433 123 Q N -0.178 119.512 119.800 -0.183 0.000 2.444 123 Q HA -0.004 4.335 4.340 -0.001 0.000 0.206 123 Q C -0.348 175.418 176.000 -0.390 0.000 0.948 123 Q CA 0.410 56.081 55.803 -0.220 0.000 0.946 123 Q CB 0.393 29.025 28.738 -0.176 0.000 1.027 123 Q HN 0.250 8.520 8.270 -0.000 0.000 0.513 124 K N -0.062 119.925 120.400 -0.690 0.000 3.230 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.285 124 K C -0.611 175.170 176.600 -1.365 0.000 1.196 124 K CA 0.497 55.891 56.287 -1.490 0.000 0.838 124 K CB -1.362 30.572 32.500 -0.942 0.000 1.262 124 K HN 0.208 8.458 8.250 -0.000 0.000 0.492 125 R N 0.508 120.549 120.500 -0.765 0.000 3.657 125 R HA 0.088 4.427 4.340 -0.001 0.000 0.220 125 R C 0.701 176.853 176.300 -0.246 0.000 1.548 125 R CA -0.287 55.565 56.100 -0.413 0.000 1.465 125 R CB -0.280 29.887 30.300 -0.223 0.000 1.330 125 R HN 0.277 8.547 8.270 -0.000 0.000 0.707 126 W N 0.538 121.840 121.300 0.004 0.000 2.318 126 W HA -0.202 4.458 4.660 0.000 0.000 0.313 126 W C 1.170 177.702 176.519 0.021 0.000 1.221 126 W CA 0.640 57.995 57.345 0.018 0.000 1.266 126 W CB -0.083 29.397 29.460 0.033 0.000 1.150 126 W HN 0.373 8.553 8.180 -0.000 0.000 0.496 127 D N 0.065 120.588 120.400 0.205 0.000 2.149 127 D HA -0.139 4.500 4.640 -0.001 0.000 0.201 127 D C 1.862 178.210 176.300 0.080 0.000 0.972 127 D CA 1.472 55.550 54.000 0.130 0.000 0.835 127 D CB -0.456 40.401 40.800 0.094 0.000 0.966 127 D HN 0.303 8.673 8.370 -0.000 0.000 0.476 128 E N 0.619 120.846 120.200 0.046 0.000 2.106 128 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 128 E C 2.094 178.713 176.600 0.031 0.000 0.984 128 E CA 0.887 57.299 56.400 0.020 0.000 0.806 128 E CB -0.093 29.600 29.700 -0.012 0.000 0.750 128 E HN 0.207 8.567 8.360 -0.000 0.000 0.458 129 A N 1.798 124.648 122.820 0.049 0.000 1.933 129 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 129 A C 2.428 180.062 177.584 0.083 0.000 1.175 129 A CA 1.636 53.705 52.037 0.052 0.000 0.628 129 A CB -0.575 18.460 19.000 0.059 0.000 0.814 129 A HN 0.287 8.437 8.150 -0.000 0.000 0.444 130 A N -0.741 122.149 122.820 0.117 0.000 1.930 130 A HA 0.045 4.365 4.320 -0.001 0.000 0.217 130 A C 2.216 179.837 177.584 0.062 0.000 1.175 130 A CA 1.672 53.785 52.037 0.125 0.000 0.627 130 A CB -0.764 18.319 19.000 0.137 0.000 0.815 130 A HN 0.352 8.502 8.150 -0.000 0.000 0.443 131 V N 0.983 120.919 119.914 0.036 0.000 2.358 131 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 131 V C 2.484 178.570 176.094 -0.014 0.000 1.047 131 V CA 2.027 64.321 62.300 -0.010 0.000 1.035 131 V CB -0.832 30.987 31.823 -0.005 0.000 0.658 131 V HN 0.740 8.930 8.190 -0.000 0.000 0.452 132 N N 0.223 118.936 118.700 0.022 0.000 2.188 132 N HA -0.126 4.614 4.740 -0.001 0.000 0.184 132 N C 1.902 177.469 175.510 0.095 0.000 1.018 132 N CA 1.311 54.381 53.050 0.034 0.000 0.858 132 N CB -0.050 38.459 38.487 0.036 0.000 0.989 132 N HN 0.421 8.801 8.380 -0.000 0.000 0.426 133 L N 0.906 122.225 121.223 0.159 0.000 2.079 133 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 133 L C 2.567 179.631 176.870 0.324 0.000 1.081 133 L CA 1.292 56.345 54.840 0.355 0.000 0.752 133 L CB -0.439 41.859 42.059 0.397 0.000 0.896 133 L HN 0.170 8.400 8.230 -0.000 0.000 0.433 134 A N -0.241 122.573 122.820 -0.009 0.000 2.067 134 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 134 A C 1.336 178.718 177.584 -0.336 0.000 1.158 134 A CA 0.938 52.672 52.037 -0.506 0.000 0.661 134 A CB -0.329 18.161 19.000 -0.851 0.000 0.801 134 A HN 0.309 8.459 8.150 -0.000 0.000 0.452 135 K N 1.666 122.016 120.400 -0.083 0.000 2.502 135 K HA 0.254 4.573 4.320 -0.001 0.000 0.244 135 K C -0.503 176.127 176.600 0.050 0.000 1.249 135 K CA 0.285 56.559 56.287 -0.022 0.000 1.193 135 K CB -0.144 32.338 32.500 -0.029 0.000 1.674 135 K HN 0.485 8.735 8.250 -0.000 0.000 0.302 136 S N -1.092 114.702 115.700 0.155 0.000 2.570 136 S HA 0.288 4.757 4.470 -0.001 0.000 0.270 136 S C 0.554 175.316 174.600 0.269 0.000 1.149 136 S CA -1.182 57.136 58.200 0.197 0.000 0.837 136 S CB 1.976 65.427 63.200 0.418 0.000 1.124 136 S HN 0.479 8.789 8.310 -0.000 0.000 0.465 137 R N -0.103 120.528 120.500 0.218 0.000 2.091 137 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 137 R C 1.888 178.380 176.300 0.319 0.000 1.136 137 R CA 2.076 58.305 56.100 0.215 0.000 0.959 137 R CB -0.534 29.866 30.300 0.166 0.000 0.856 137 R HN 0.795 9.065 8.270 -0.000 0.000 0.437 138 W N 0.742 122.183 121.300 0.235 0.000 2.302 138 W HA -0.333 4.327 4.660 -0.000 0.000 0.320 138 W C 1.905 178.560 176.519 0.227 0.000 1.241 138 W CA 2.081 59.581 57.345 0.257 0.000 1.264 138 W CB -1.033 28.664 29.460 0.394 0.000 1.154 138 W HN 0.234 8.414 8.180 -0.000 0.000 0.483 139 Y N 1.564 121.891 120.300 0.044 0.000 2.181 139 Y HA -0.231 4.319 4.550 -0.001 0.000 0.288 139 Y C 2.109 177.931 175.900 -0.131 0.000 1.146 139 Y CA 2.709 60.656 58.100 -0.255 0.000 1.164 139 Y CB -0.930 37.480 38.460 -0.083 0.000 0.982 139 Y HN 0.035 8.315 8.280 -0.000 0.000 0.515 140 N N -0.662 118.075 118.700 0.062 0.000 2.331 140 N HA -0.148 4.592 4.740 -0.001 0.000 0.180 140 N C 1.634 177.097 175.510 -0.077 0.000 1.019 140 N CA 1.170 54.209 53.050 -0.018 0.000 0.881 140 N CB -0.036 38.505 38.487 0.091 0.000 0.972 140 N HN 0.356 8.736 8.380 -0.000 0.000 0.435 141 Q N -0.451 119.330 119.800 -0.032 0.000 2.123 141 Q HA 0.065 4.404 4.340 -0.001 0.000 0.196 141 Q C 0.491 176.445 176.000 -0.077 0.000 0.958 141 Q CA 1.091 56.880 55.803 -0.022 0.000 0.841 141 Q CB -0.039 28.732 28.738 0.056 0.000 0.915 141 Q HN 0.418 8.688 8.270 -0.000 0.000 0.455 142 T N -1.533 112.935 114.554 -0.143 0.000 3.401 142 T HA 0.297 4.646 4.350 -0.001 0.000 0.341 142 T C -2.288 172.199 174.700 -0.355 0.000 1.674 142 T CA -1.629 60.370 62.100 -0.170 0.000 1.600 142 T CB 1.311 70.150 68.868 -0.048 0.000 0.974 142 T HN -0.102 8.138 8.240 -0.000 0.000 0.672 143 P HA -0.099 4.321 4.420 -0.000 0.000 0.216 143 P C 1.271 178.319 177.300 -0.419 0.000 1.153 143 P CA 1.124 63.857 63.100 -0.611 0.000 0.848 143 P CB 0.205 31.563 31.700 -0.570 0.000 0.787 144 N N -0.262 118.283 118.700 -0.259 0.000 2.188 144 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 144 N C 2.031 177.444 175.510 -0.162 0.000 1.018 144 N CA 0.853 53.792 53.050 -0.184 0.000 0.858 144 N CB -0.615 37.795 38.487 -0.129 0.000 0.989 144 N HN 0.208 8.588 8.380 -0.000 0.000 0.426 145 R N 0.974 121.392 120.500 -0.137 0.000 2.066 145 R HA 0.031 4.371 4.340 -0.001 0.000 0.232 145 R C 2.068 178.318 176.300 -0.084 0.000 1.131 145 R CA 1.206 57.276 56.100 -0.049 0.000 0.955 145 R CB -0.181 30.146 30.300 0.044 0.000 0.851 145 R HN 0.138 8.408 8.270 -0.000 0.000 0.432 146 A N 1.270 123.881 122.820 -0.347 0.000 1.908 146 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 146 A C 2.056 179.498 177.584 -0.236 0.000 1.181 146 A CA 1.757 53.381 52.037 -0.688 0.000 0.627 146 A CB -0.393 17.794 19.000 -1.354 0.000 0.818 146 A HN 0.330 8.480 8.150 -0.000 0.000 0.445 147 K N -0.742 119.570 120.400 -0.147 0.000 2.057 147 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 147 K C 2.368 178.964 176.600 -0.007 0.000 1.049 147 K CA 1.493 57.774 56.287 -0.011 0.000 0.931 147 K CB -0.147 32.328 32.500 -0.043 0.000 0.714 147 K HN 0.429 8.679 8.250 -0.000 0.000 0.440 148 R N -0.057 120.403 120.500 -0.067 0.000 2.075 148 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 148 R C 2.219 178.569 176.300 0.083 0.000 1.126 148 R CA 1.370 57.396 56.100 -0.123 0.000 0.963 148 R CB -0.342 29.717 30.300 -0.402 0.000 0.858 148 R HN 0.038 8.308 8.270 -0.000 0.000 0.435 149 V N 1.384 121.414 119.914 0.193 0.000 2.358 149 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 149 V C 2.270 178.508 176.094 0.240 0.000 1.047 149 V CA 1.584 64.036 62.300 0.254 0.000 1.035 149 V CB -0.375 31.719 31.823 0.453 0.000 0.658 149 V HN 0.267 8.457 8.190 -0.000 0.000 0.452 150 I N 0.106 120.873 120.570 0.329 0.000 2.226 150 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 150 I C 2.542 178.795 176.117 0.227 0.000 1.100 150 I CA 1.861 63.380 61.300 0.365 0.000 1.374 150 I CB -0.669 37.494 38.000 0.271 0.000 1.057 150 I HN 0.299 8.509 8.210 -0.000 0.000 0.413 151 T N 0.013 114.640 114.554 0.122 0.000 2.788 151 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 151 T C 1.880 176.587 174.700 0.010 0.000 1.044 151 T CA 1.922 64.058 62.100 0.060 0.000 1.139 151 T CB -0.297 68.586 68.868 0.026 0.000 0.867 151 T HN 0.390 8.630 8.240 -0.000 0.000 0.454 152 T N 1.505 116.050 114.554 -0.016 0.000 2.746 152 T HA -0.017 4.332 4.350 -0.001 0.000 0.267 152 T C 1.520 176.065 174.700 -0.259 0.000 1.039 152 T CA 0.984 62.975 62.100 -0.181 0.000 1.142 152 T CB -0.417 68.314 68.868 -0.229 0.000 0.866 152 T HN 0.288 8.528 8.240 -0.000 0.000 0.444 153 F N 1.122 121.009 119.950 -0.104 0.000 2.206 153 F HA 0.166 4.693 4.527 -0.001 0.000 0.298 153 F C 2.548 178.204 175.800 -0.240 0.000 1.090 153 F CA 0.454 58.354 58.000 -0.166 0.000 1.323 153 F CB -0.345 38.667 39.000 0.019 0.000 1.028 153 F HN -0.038 8.262 8.300 -0.000 0.000 0.492 154 R N -0.087 120.474 120.500 0.102 0.000 2.075 154 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 154 R C 2.109 178.342 176.300 -0.111 0.000 1.126 154 R CA 2.039 58.180 56.100 0.068 0.000 0.963 154 R CB -0.352 30.011 30.300 0.105 0.000 0.858 154 R HN 0.396 8.666 8.270 -0.000 0.000 0.435 155 T N -4.585 109.876 114.554 -0.157 0.000 3.015 155 T HA 0.191 4.540 4.350 -0.001 0.000 0.250 155 T C 1.281 175.797 174.700 -0.307 0.000 1.057 155 T CA 0.520 62.508 62.100 -0.188 0.000 1.066 155 T CB 0.728 69.533 68.868 -0.105 0.000 0.959 155 T HN 0.375 8.615 8.240 -0.000 0.000 0.488 156 G N 1.816 110.372 108.800 -0.407 0.000 2.153 156 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.252 156 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.252 156 G C 0.245 174.909 174.900 -0.392 0.000 0.994 156 G CA 0.816 45.643 45.100 -0.454 0.000 0.698 156 G HN 1.240 9.530 8.290 -0.000 0.000 0.521 157 T N -4.622 109.731 114.554 -0.335 0.000 2.910 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.287 157 T C 0.397 174.920 174.700 -0.295 0.000 1.050 157 T CA -0.496 61.440 62.100 -0.274 0.000 1.011 157 T CB 1.364 70.179 68.868 -0.089 0.000 1.195 157 T HN 0.290 8.530 8.240 -0.000 0.000 0.540 158 W N 0.263 121.560 121.300 -0.005 0.000 3.325 158 W HA 0.251 4.911 4.660 -0.001 0.000 0.370 158 W C 0.916 177.495 176.519 0.100 0.000 1.169 158 W CA -0.591 56.786 57.345 0.054 0.000 1.874 158 W CB 0.074 29.547 29.460 0.021 0.000 1.076 158 W HN 0.729 8.909 8.180 -0.000 0.000 0.684 159 D N 0.874 121.402 120.400 0.212 0.000 2.158 159 D HA -0.227 4.412 4.640 -0.001 0.000 0.197 159 D C 2.216 178.586 176.300 0.118 0.000 0.995 159 D CA 1.765 55.849 54.000 0.140 0.000 0.846 159 D CB -0.523 40.317 40.800 0.066 0.000 0.941 159 D HN 0.210 8.580 8.370 -0.000 0.000 0.456 160 A N -0.500 122.386 122.820 0.109 0.000 2.121 160 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 160 A C 1.409 178.874 177.584 -0.198 0.000 1.154 160 A CA 0.848 52.848 52.037 -0.061 0.000 0.679 160 A CB -0.577 18.340 19.000 -0.139 0.000 0.795 160 A HN 0.284 8.434 8.150 -0.000 0.000 0.458 161 Y N -0.271 120.096 120.300 0.112 0.000 2.458 161 Y HA 0.229 4.778 4.550 -0.001 0.000 0.256 161 Y C 1.008 176.936 175.900 0.046 0.000 1.159 161 Y CA 0.034 58.187 58.100 0.088 0.000 1.261 161 Y CB 0.276 38.818 38.460 0.136 0.000 1.119 161 Y HN 0.146 8.426 8.280 -0.000 0.000 0.524 162 K N 0.000 120.491 120.400 0.152 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.553 32.500 0.088 0.000 1.064 162 K HN 0.000 8.250 8.250 -0.000 0.000 0.543