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 1lwg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKMKPMYDS MDAVRRAAMI DATA SEQUENCE NMVFQMGETG MAGFTNSMRM MQQKRWDEAA VNMAKSRWYN 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 0.000 175.801 176.300 -0.832 0.000 1.140 1 M CA 0.000 54.767 55.300 -0.887 0.000 0.988 1 M CB 0.000 31.627 32.600 -1.622 0.000 1.302 2 N N 2.221 120.515 118.700 -0.676 0.000 2.825 2 N HA 0.471 5.211 4.740 -0.001 0.000 0.253 2 N C -0.090 175.276 175.510 -0.240 0.000 1.426 2 N CA -0.765 52.101 53.050 -0.307 0.000 0.851 2 N CB 0.360 38.807 38.487 -0.068 0.000 1.470 2 N HN 0.600 8.980 8.380 -0.000 0.000 0.517 3 I N -0.207 120.334 120.570 -0.049 0.000 2.248 3 I HA -0.062 4.107 4.170 -0.001 0.000 0.248 3 I C 1.057 177.038 176.117 -0.227 0.000 1.107 3 I CA 1.482 62.707 61.300 -0.124 0.000 1.373 3 I CB -0.542 37.361 38.000 -0.161 0.000 1.055 3 I HN 0.618 8.828 8.210 -0.000 0.000 0.418 4 F N 0.891 120.761 119.950 -0.134 0.000 2.113 4 F HA -0.131 4.395 4.527 -0.001 0.000 0.297 4 F C 2.492 178.331 175.800 0.064 0.000 1.103 4 F CA 1.770 59.717 58.000 -0.087 0.000 1.248 4 F CB -0.621 38.288 39.000 -0.152 0.000 0.999 4 F HN 0.097 8.397 8.300 -0.000 0.000 0.475 5 E N -0.254 120.010 120.200 0.106 0.000 2.150 5 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 5 E C 2.170 178.727 176.600 -0.072 0.000 0.985 5 E CA 1.038 57.441 56.400 0.005 0.000 0.814 5 E CB -0.217 29.414 29.700 -0.114 0.000 0.752 5 E HN 0.429 8.789 8.360 -0.000 0.000 0.466 6 M N 0.554 120.032 119.600 -0.203 0.000 2.064 6 M HA -0.159 4.320 4.480 -0.001 0.000 0.260 6 M C 2.118 178.374 176.300 -0.074 0.000 1.073 6 M CA 1.495 56.606 55.300 -0.314 0.000 1.124 6 M CB 0.003 32.363 32.600 -0.401 0.000 1.326 6 M HN 0.132 8.422 8.290 -0.000 0.000 0.410 7 L N -0.119 121.070 121.223 -0.057 0.000 2.131 7 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 7 L C 2.599 179.435 176.870 -0.056 0.000 1.092 7 L CA 1.014 55.813 54.840 -0.068 0.000 0.759 7 L CB -0.611 41.316 42.059 -0.220 0.000 0.903 7 L HN 0.326 8.556 8.230 -0.000 0.000 0.435 8 R N 0.813 121.330 120.500 0.029 0.000 2.096 8 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 8 R C 1.965 178.245 176.300 -0.034 0.000 1.127 8 R CA 1.678 57.730 56.100 -0.081 0.000 0.968 8 R CB -0.558 29.764 30.300 0.037 0.000 0.861 8 R HN 0.297 8.567 8.270 -0.000 0.000 0.440 9 I N 0.343 120.937 120.570 0.039 0.000 2.286 9 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 9 I C 1.336 177.504 176.117 0.085 0.000 1.104 9 I CA 1.427 62.775 61.300 0.081 0.000 1.397 9 I CB -0.238 37.877 38.000 0.191 0.000 1.072 9 I HN 0.166 8.376 8.210 -0.000 0.000 0.417 10 D N 0.406 120.881 120.400 0.124 0.000 2.183 10 D HA -0.121 4.518 4.640 -0.001 0.000 0.203 10 D C 2.030 178.366 176.300 0.061 0.000 0.969 10 D CA 0.987 55.054 54.000 0.112 0.000 0.842 10 D CB -0.016 40.888 40.800 0.172 0.000 0.957 10 D HN 0.336 8.706 8.370 -0.000 0.000 0.484 11 E N 0.115 120.325 120.200 0.017 0.000 2.276 11 E HA 0.203 4.553 4.350 -0.001 0.000 0.193 11 E C 1.336 177.938 176.600 0.004 0.000 0.983 11 E CA 0.466 56.886 56.400 0.034 0.000 0.861 11 E CB 0.631 30.324 29.700 -0.011 0.000 0.817 11 E HN 0.193 8.553 8.360 -0.000 0.000 0.485 12 G N 1.442 110.216 108.800 -0.043 0.000 2.796 12 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.571 12 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.571 12 G C -1.056 173.800 174.900 -0.073 0.000 1.370 12 G CA -0.173 44.892 45.100 -0.059 0.000 0.856 12 G HN 0.169 8.459 8.290 -0.000 0.000 0.538 13 L N -0.148 121.033 121.223 -0.070 0.000 2.439 13 L HA 0.920 5.259 4.340 -0.001 0.000 0.270 13 L C -0.252 176.592 176.870 -0.043 0.000 0.972 13 L CA -0.753 54.059 54.840 -0.046 0.000 0.836 13 L CB 1.919 43.952 42.059 -0.044 0.000 1.255 13 L HN 1.007 9.237 8.230 -0.000 0.000 0.404 14 R N 4.441 124.947 120.500 0.009 0.000 2.514 14 R HA 0.521 4.860 4.340 -0.001 0.000 0.296 14 R C -0.379 175.989 176.300 0.114 0.000 1.012 14 R CA -0.549 55.561 56.100 0.016 0.000 0.897 14 R CB 1.272 31.479 30.300 -0.155 0.000 1.184 14 R HN 0.879 9.149 8.270 -0.000 0.000 0.440 15 L N 2.420 123.690 121.223 0.078 0.000 2.558 15 L HA 0.248 4.587 4.340 -0.001 0.000 0.225 15 L C 0.864 177.789 176.870 0.092 0.000 1.128 15 L CA 0.435 55.321 54.840 0.076 0.000 0.868 15 L CB -0.135 41.951 42.059 0.045 0.000 1.006 15 L HN 0.388 8.618 8.230 -0.000 0.000 0.454 16 K N 1.175 121.649 120.400 0.123 0.000 2.328 16 K HA 0.411 4.731 4.320 -0.001 0.000 0.246 16 K C -0.456 176.273 176.600 0.214 0.000 0.955 16 K CA -0.820 55.543 56.287 0.127 0.000 0.817 16 K CB 2.303 34.863 32.500 0.100 0.000 1.208 16 K HN -0.137 8.113 8.250 -0.000 0.000 0.432 17 I N 4.367 125.030 120.570 0.156 0.000 2.775 17 I HA -0.081 4.089 4.170 -0.001 0.000 0.290 17 I C 0.034 176.313 176.117 0.271 0.000 1.203 17 I CA 0.458 61.853 61.300 0.158 0.000 1.433 17 I CB -0.100 37.934 38.000 0.058 0.000 1.354 17 I HN 0.580 8.790 8.210 -0.000 0.000 0.579 18 Y N 4.019 124.422 120.300 0.170 0.000 2.715 18 Y HA 0.671 5.221 4.550 -0.001 0.000 0.331 18 Y C -1.336 174.672 175.900 0.181 0.000 1.197 18 Y CA -1.558 56.637 58.100 0.157 0.000 1.079 18 Y CB 1.035 39.550 38.460 0.091 0.000 1.298 18 Y HN 0.251 8.531 8.280 -0.000 0.000 0.477 19 K N 1.889 122.394 120.400 0.174 0.000 2.221 19 K HA 0.256 4.576 4.320 -0.001 0.000 0.258 19 K C -1.127 175.531 176.600 0.096 0.000 0.944 19 K CA -0.924 55.340 56.287 -0.039 0.000 0.823 19 K CB 1.430 33.860 32.500 -0.117 0.000 1.113 19 K HN 0.814 9.064 8.250 -0.000 0.000 0.431 20 D N 0.736 121.124 120.400 -0.020 0.000 2.356 20 D HA -0.014 4.625 4.640 -0.001 0.000 0.258 20 D C 0.735 177.035 176.300 0.000 0.000 1.279 20 D CA -0.171 53.883 54.000 0.091 0.000 1.016 20 D CB 0.068 40.917 40.800 0.083 0.000 1.107 20 D HN 0.331 8.701 8.370 -0.000 0.000 0.544 21 T N -0.572 113.983 114.554 0.002 0.000 2.803 21 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 21 T C 1.023 175.647 174.700 -0.127 0.000 1.052 21 T CA 1.521 63.594 62.100 -0.045 0.000 1.136 21 T CB -0.231 68.623 68.868 -0.023 0.000 0.864 21 T HN 0.546 8.786 8.240 -0.000 0.000 0.467 22 E N 0.421 120.480 120.200 -0.234 0.000 2.437 22 E HA 0.337 4.687 4.350 -0.001 0.000 0.189 22 E C 1.482 177.698 176.600 -0.641 0.000 1.054 22 E CA 0.389 56.528 56.400 -0.434 0.000 0.874 22 E CB 0.169 29.492 29.700 -0.628 0.000 1.011 22 E HN 0.501 8.861 8.360 -0.000 0.000 0.474 23 G N 1.193 109.727 108.800 -0.443 0.000 2.175 23 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 23 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 23 G C -0.231 174.425 174.900 -0.408 0.000 0.982 23 G CA -0.151 44.710 45.100 -0.400 0.000 0.641 23 G HN 0.207 8.497 8.290 -0.000 0.000 0.527 24 Y N 0.696 120.865 120.300 -0.218 0.000 2.335 24 Y HA 0.567 5.116 4.550 -0.001 0.000 0.331 24 Y C 1.035 176.756 175.900 -0.298 0.000 1.094 24 Y CA -1.835 56.110 58.100 -0.258 0.000 1.253 24 Y CB 0.094 38.476 38.460 -0.130 0.000 1.203 24 Y HN 0.215 8.495 8.280 -0.000 0.000 0.508 25 Y N 1.859 122.212 120.300 0.089 0.000 2.620 25 Y HA 0.219 4.768 4.550 -0.001 0.000 0.330 25 Y C 0.794 176.603 175.900 -0.151 0.000 1.186 25 Y CA 0.631 58.695 58.100 -0.059 0.000 1.467 25 Y CB 0.434 38.878 38.460 -0.026 0.000 1.262 25 Y HN 0.510 8.790 8.280 -0.000 0.000 0.550 26 T N 4.603 119.036 114.554 -0.202 0.000 2.864 26 T HA 0.700 5.050 4.350 -0.001 0.000 0.299 26 T C -1.256 173.212 174.700 -0.385 0.000 1.166 26 T CA -0.729 61.163 62.100 -0.347 0.000 1.007 26 T CB 2.110 70.594 68.868 -0.639 0.000 1.219 26 T HN 0.564 8.804 8.240 -0.000 0.000 0.506 27 I N -0.781 119.755 120.570 -0.056 0.000 3.149 27 I HA 0.544 4.713 4.170 -0.001 0.000 0.310 27 I C 0.679 176.954 176.117 0.263 0.000 1.343 27 I CA 0.338 61.741 61.300 0.171 0.000 0.955 27 I CB 1.517 39.601 38.000 0.141 0.000 1.309 27 I HN 0.888 9.098 8.210 -0.000 0.000 0.478 28 G N 3.970 112.918 108.800 0.246 0.000 2.574 28 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.301 28 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.301 28 G C -0.087 174.892 174.900 0.132 0.000 1.166 28 G CA 0.587 45.783 45.100 0.159 0.000 0.971 28 G HN 0.727 9.017 8.290 -0.000 0.000 0.542 29 I N 2.525 123.138 120.570 0.073 0.000 2.523 29 I HA 0.512 4.681 4.170 -0.001 0.000 0.281 29 I C 1.231 177.435 176.117 0.145 0.000 1.126 29 I CA 0.736 61.982 61.300 -0.089 0.000 1.187 29 I CB 0.636 38.245 38.000 -0.652 0.000 1.478 29 I HN 1.766 9.976 8.210 -0.000 0.000 0.522 30 G N 3.012 111.966 108.800 0.258 0.000 2.198 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G C 0.135 175.203 174.900 0.280 0.000 1.025 30 G CA 0.092 45.401 45.100 0.348 0.000 0.769 30 G HN 0.747 9.037 8.290 -0.000 0.000 0.507 31 H N -0.410 118.745 119.070 0.141 0.000 2.846 31 H HA 0.529 5.085 4.556 -0.001 0.000 0.278 31 H C 0.606 175.931 175.328 -0.004 0.000 1.117 31 H CA -0.823 55.255 56.048 0.050 0.000 1.406 31 H CB 0.521 30.325 29.762 0.069 0.000 1.445 31 H HN 0.369 8.649 8.280 -0.000 0.000 0.469 32 L N 5.849 126.786 121.223 -0.477 0.000 2.410 32 L HA 0.088 4.428 4.340 -0.001 0.000 0.273 32 L C -0.144 176.482 176.870 -0.406 0.000 1.144 32 L CA 0.405 55.044 54.840 -0.335 0.000 0.863 32 L CB 0.264 42.178 42.059 -0.241 0.000 1.140 32 L HN 0.873 9.103 8.230 -0.000 0.000 0.463 33 L N 3.220 124.363 121.223 -0.135 0.000 2.145 33 L HA 0.228 4.567 4.340 -0.001 0.000 0.201 33 L C 0.884 177.730 176.870 -0.040 0.000 1.075 33 L CA 0.853 55.678 54.840 -0.026 0.000 0.773 33 L CB -0.096 42.004 42.059 0.069 0.000 0.936 33 L HN 0.810 9.040 8.230 -0.000 0.000 0.451 34 T N -2.182 112.356 114.554 -0.028 0.000 2.827 34 T HA 0.200 4.549 4.350 -0.001 0.000 0.328 34 T C -0.460 174.169 174.700 -0.118 0.000 1.598 34 T CA -0.641 61.429 62.100 -0.050 0.000 1.043 34 T CB 1.644 70.532 68.868 0.034 0.000 1.447 34 T HN -0.067 8.173 8.240 -0.000 0.000 0.491 35 K N 0.946 121.203 120.400 -0.239 0.000 2.374 35 K HA 0.291 4.610 4.320 -0.001 0.000 0.196 35 K C 0.690 177.258 176.600 -0.053 0.000 1.023 35 K CA -0.115 55.907 56.287 -0.442 0.000 1.103 35 K CB 0.418 32.591 32.500 -0.545 0.000 0.848 35 K HN 0.418 8.668 8.250 -0.000 0.000 0.528 36 S N 1.219 116.945 115.700 0.044 0.000 2.580 36 S HA 0.145 4.615 4.470 -0.001 0.000 0.274 36 S C -1.787 172.955 174.600 0.238 0.000 1.329 36 S CA -1.535 56.735 58.200 0.117 0.000 1.036 36 S CB 0.721 63.984 63.200 0.104 0.000 0.919 36 S HN 0.010 8.320 8.310 -0.000 0.000 0.515 37 P HA 0.075 4.495 4.420 -0.000 0.000 0.240 37 P C 0.126 177.646 177.300 0.367 0.000 1.190 37 P CA 0.164 63.399 63.100 0.224 0.000 0.781 37 P CB -0.027 31.745 31.700 0.121 0.000 0.931 38 S N 0.532 116.388 115.700 0.261 0.000 2.474 38 S HA 0.157 4.626 4.470 -0.001 0.000 0.276 38 S C 1.089 175.689 174.600 -0.001 0.000 1.227 38 S CA -0.685 57.602 58.200 0.145 0.000 1.050 38 S CB 0.106 63.342 63.200 0.060 0.000 0.939 38 S HN -0.123 8.187 8.310 -0.000 0.000 0.490 39 L N 5.896 127.044 121.223 -0.126 0.000 2.201 39 L HA 0.059 4.398 4.340 -0.001 0.000 0.212 39 L C 1.769 178.456 176.870 -0.306 0.000 1.105 39 L CA 1.775 56.316 54.840 -0.499 0.000 0.775 39 L CB -0.769 41.119 42.059 -0.286 0.000 0.913 39 L HN 0.658 8.888 8.230 -0.000 0.000 0.440 40 N N -0.012 118.601 118.700 -0.145 0.000 2.188 40 N HA -0.064 4.676 4.740 -0.001 0.000 0.184 40 N C 1.855 177.310 175.510 -0.090 0.000 1.018 40 N CA 1.395 54.387 53.050 -0.096 0.000 0.858 40 N CB -0.322 38.137 38.487 -0.047 0.000 0.989 40 N HN 0.510 8.890 8.380 -0.000 0.000 0.426 41 A N 0.678 123.453 122.820 -0.075 0.000 1.877 41 A HA 0.000 4.320 4.320 -0.001 0.000 0.216 41 A C 2.301 179.842 177.584 -0.072 0.000 1.186 41 A CA 1.946 53.955 52.037 -0.046 0.000 0.620 41 A CB -1.037 17.961 19.000 -0.003 0.000 0.822 41 A HN 0.303 8.453 8.150 -0.000 0.000 0.443 42 A N -0.227 122.503 122.820 -0.150 0.000 1.940 42 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 42 A C 2.090 179.598 177.584 -0.126 0.000 1.176 42 A CA 2.002 53.941 52.037 -0.162 0.000 0.631 42 A CB -0.452 18.282 19.000 -0.443 0.000 0.814 42 A HN 0.568 8.718 8.150 -0.000 0.000 0.446 43 K N -0.298 120.013 120.400 -0.148 0.000 2.057 43 K HA -0.080 4.240 4.320 -0.001 0.000 0.207 43 K C 2.395 178.966 176.600 -0.049 0.000 1.049 43 K CA 1.476 57.708 56.287 -0.091 0.000 0.931 43 K CB -0.197 32.251 32.500 -0.086 0.000 0.714 43 K HN 0.412 8.662 8.250 -0.000 0.000 0.440 44 S N 0.873 116.546 115.700 -0.045 0.000 2.356 44 S HA -0.128 4.342 4.470 -0.001 0.000 0.223 44 S C 1.718 176.310 174.600 -0.013 0.000 1.032 44 S CA 1.122 59.307 58.200 -0.025 0.000 1.005 44 S CB -0.140 63.046 63.200 -0.022 0.000 0.867 44 S HN 0.250 8.560 8.310 -0.000 0.000 0.449 45 E N 0.982 121.174 120.200 -0.012 0.000 2.058 45 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 45 E C 2.106 178.718 176.600 0.020 0.000 0.997 45 E CA 0.733 57.139 56.400 0.009 0.000 0.801 45 E CB -0.595 29.114 29.700 0.016 0.000 0.746 45 E HN 0.346 8.706 8.360 -0.000 0.000 0.450 46 L N 1.792 123.020 121.223 0.009 0.000 2.017 46 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 46 L C 1.518 178.387 176.870 -0.002 0.000 1.073 46 L CA 1.909 56.756 54.840 0.012 0.000 0.745 46 L CB -0.561 41.500 42.059 0.003 0.000 0.894 46 L HN -0.074 8.156 8.230 -0.000 0.000 0.432 47 D N -0.135 120.261 120.400 -0.007 0.000 2.149 47 D HA -0.244 4.396 4.640 -0.001 0.000 0.198 47 D C 2.092 178.389 176.300 -0.006 0.000 0.990 47 D CA 1.605 55.600 54.000 -0.008 0.000 0.839 47 D CB -0.192 40.603 40.800 -0.010 0.000 0.948 47 D HN 0.531 8.901 8.370 -0.000 0.000 0.460 48 K N 0.793 121.191 120.400 -0.002 0.000 2.155 48 K HA 0.034 4.353 4.320 -0.001 0.000 0.203 48 K C 1.960 178.560 176.600 -0.001 0.000 1.052 48 K CA 1.093 57.380 56.287 0.000 0.000 0.948 48 K CB 0.019 32.521 32.500 0.003 0.000 0.728 48 K HN 0.009 8.259 8.250 -0.000 0.000 0.448 49 A N 1.627 124.446 122.820 -0.002 0.000 1.898 49 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 49 A C 2.039 179.599 177.584 -0.040 0.000 1.181 49 A CA 1.065 53.087 52.037 -0.023 0.000 0.620 49 A CB -0.237 18.738 19.000 -0.043 0.000 0.819 49 A HN 0.316 8.466 8.150 -0.000 0.000 0.442 50 I N -1.461 119.091 120.570 -0.030 0.000 2.703 50 I HA 0.113 4.283 4.170 -0.001 0.000 0.259 50 I C 1.737 177.846 176.117 -0.014 0.000 1.151 50 I CA 1.367 62.652 61.300 -0.024 0.000 1.470 50 I CB -1.632 36.358 38.000 -0.018 0.000 1.112 50 I HN 0.520 8.730 8.210 -0.000 0.000 0.437 51 G N 2.988 111.782 108.800 -0.010 0.000 2.171 51 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.238 51 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.238 51 G C 0.302 175.199 174.900 -0.005 0.000 1.039 51 G CA 0.436 45.532 45.100 -0.007 0.000 0.759 51 G HN 0.651 8.941 8.290 -0.000 0.000 0.501 52 R N -1.673 118.824 120.500 -0.006 0.000 2.712 52 R HA 0.458 4.797 4.340 -0.001 0.000 0.272 52 R C -1.260 175.037 176.300 -0.005 0.000 1.032 52 R CA -1.068 55.029 56.100 -0.004 0.000 0.874 52 R CB 0.262 30.560 30.300 -0.003 0.000 1.256 52 R HN -0.011 8.259 8.270 -0.000 0.000 0.468 53 N N 1.472 120.170 118.700 -0.005 0.000 2.466 53 N HA 0.001 4.740 4.740 -0.001 0.000 0.263 53 N C 0.379 175.886 175.510 -0.005 0.000 1.178 53 N CA 0.590 53.636 53.050 -0.006 0.000 0.983 53 N CB 1.279 39.763 38.487 -0.005 0.000 1.331 53 N HN 0.691 9.071 8.380 -0.000 0.000 0.500 54 T N -0.303 114.247 114.554 -0.006 0.000 3.031 54 T HA -0.021 4.328 4.350 -0.001 0.000 0.254 54 T C 0.879 175.577 174.700 -0.004 0.000 1.060 54 T CA 0.079 62.178 62.100 -0.003 0.000 1.135 54 T CB 0.037 68.904 68.868 -0.002 0.000 0.896 54 T HN 0.479 8.719 8.240 -0.000 0.000 0.472 55 N N 1.059 119.753 118.700 -0.010 0.000 2.740 55 N HA -0.137 4.602 4.740 -0.001 0.000 0.248 55 N C 0.880 176.386 175.510 -0.007 0.000 1.062 55 N CA 1.298 54.341 53.050 -0.011 0.000 0.704 55 N CB -1.617 36.866 38.487 -0.007 0.000 0.968 55 N HN 1.056 9.436 8.380 -0.000 0.000 0.547 56 G N -2.342 106.451 108.800 -0.012 0.000 2.200 56 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.267 56 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.267 56 G C 0.030 174.944 174.900 0.023 0.000 0.993 56 G CA 0.752 45.852 45.100 -0.002 0.000 0.701 56 G HN 0.836 9.126 8.290 -0.000 0.000 0.524 57 V N 1.087 121.014 119.914 0.022 0.000 2.789 57 V HA 0.814 4.934 4.120 -0.001 0.000 0.311 57 V C 0.397 176.507 176.094 0.026 0.000 1.073 57 V CA -0.455 61.864 62.300 0.032 0.000 0.921 57 V CB 2.063 33.902 31.823 0.027 0.000 1.009 57 V HN 0.716 8.906 8.190 -0.000 0.000 0.426 58 I N 0.253 120.843 120.570 0.034 0.000 3.174 58 I HA 0.870 5.040 4.170 -0.001 0.000 0.313 58 I C 0.130 176.263 176.117 0.027 0.000 1.155 58 I CA -0.666 60.650 61.300 0.026 0.000 0.977 58 I CB 2.550 40.566 38.000 0.026 0.000 1.248 58 I HN 0.670 8.880 8.210 -0.000 0.000 0.453 59 T N -1.056 113.511 114.554 0.022 0.000 2.847 59 T HA 0.291 4.640 4.350 -0.001 0.000 0.279 59 T C 0.760 175.477 174.700 0.028 0.000 0.984 59 T CA -0.454 61.658 62.100 0.021 0.000 0.988 59 T CB 1.785 70.663 68.868 0.016 0.000 1.040 59 T HN 0.914 9.154 8.240 -0.000 0.000 0.528 60 K N 0.109 120.525 120.400 0.026 0.000 2.057 60 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 60 K C 1.453 178.076 176.600 0.040 0.000 1.049 60 K CA 1.696 58.002 56.287 0.031 0.000 0.931 60 K CB -0.305 32.210 32.500 0.025 0.000 0.714 60 K HN 0.603 8.853 8.250 -0.000 0.000 0.440 61 D N 0.859 121.277 120.400 0.031 0.000 2.117 61 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 61 D C 1.707 178.030 176.300 0.039 0.000 0.987 61 D CA 1.168 55.187 54.000 0.033 0.000 0.829 61 D CB -0.025 40.786 40.800 0.020 0.000 0.961 61 D HN 0.365 8.735 8.370 -0.000 0.000 0.460 62 E N 0.415 120.634 120.200 0.031 0.000 2.077 62 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 62 E C 2.108 178.731 176.600 0.039 0.000 0.989 62 E CA 0.994 57.409 56.400 0.025 0.000 0.800 62 E CB -0.050 29.659 29.700 0.014 0.000 0.746 62 E HN 0.191 8.551 8.360 -0.000 0.000 0.452 63 A N 1.396 124.248 122.820 0.052 0.000 1.908 63 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 63 A C 1.925 179.593 177.584 0.141 0.000 1.181 63 A CA 1.669 53.751 52.037 0.075 0.000 0.627 63 A CB -0.477 18.562 19.000 0.065 0.000 0.818 63 A HN 0.185 8.335 8.150 -0.000 0.000 0.445 64 E N -0.724 119.565 120.200 0.149 0.000 2.150 64 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 64 E C 2.061 178.795 176.600 0.223 0.000 0.985 64 E CA 1.308 57.851 56.400 0.238 0.000 0.814 64 E CB -0.091 29.699 29.700 0.149 0.000 0.752 64 E HN 0.693 9.053 8.360 -0.000 0.000 0.466 65 K N 1.052 121.527 120.400 0.126 0.000 2.025 65 K HA -0.121 4.199 4.320 -0.001 0.000 0.207 65 K C 2.041 178.709 176.600 0.112 0.000 1.049 65 K CA 0.907 57.249 56.287 0.091 0.000 0.933 65 K CB -0.020 32.505 32.500 0.041 0.000 0.714 65 K HN 0.062 8.312 8.250 -0.000 0.000 0.438 66 L N 0.251 121.528 121.223 0.089 0.000 2.131 66 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 66 L C 2.375 179.402 176.870 0.262 0.000 1.092 66 L CA 0.679 55.543 54.840 0.040 0.000 0.759 66 L CB -0.418 41.566 42.059 -0.126 0.000 0.903 66 L HN 0.247 8.477 8.230 -0.000 0.000 0.435 67 F N 1.328 121.382 119.950 0.172 0.000 2.163 67 F HA -0.130 4.396 4.527 -0.001 0.000 0.297 67 F C 2.364 178.370 175.800 0.344 0.000 1.094 67 F CA 1.180 59.361 58.000 0.301 0.000 1.290 67 F CB -0.478 38.691 39.000 0.281 0.000 1.017 67 F HN 0.093 8.393 8.300 -0.000 0.000 0.483 68 N N 0.613 119.489 118.700 0.293 0.000 2.084 68 N HA -0.188 4.551 4.740 -0.001 0.000 0.190 68 N C 1.871 177.477 175.510 0.160 0.000 1.030 68 N CA 1.544 54.717 53.050 0.206 0.000 0.849 68 N CB -0.586 37.968 38.487 0.111 0.000 1.012 68 N HN 0.476 8.856 8.380 -0.000 0.000 0.423 69 Q N 0.370 120.257 119.800 0.144 0.000 2.061 69 Q HA -0.136 4.203 4.340 -0.001 0.000 0.204 69 Q C 1.162 177.231 176.000 0.115 0.000 0.984 69 Q CA 1.322 57.187 55.803 0.104 0.000 0.846 69 Q CB -0.051 28.733 28.738 0.077 0.000 0.902 69 Q HN 0.352 8.622 8.270 -0.000 0.000 0.421 70 D N -0.234 120.279 120.400 0.188 0.000 2.117 70 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 70 D C 1.982 178.398 176.300 0.193 0.000 0.982 70 D CA 0.871 54.964 54.000 0.156 0.000 0.828 70 D CB -0.140 40.767 40.800 0.179 0.000 0.967 70 D HN 0.046 8.416 8.370 -0.000 0.000 0.464 71 V N 1.053 121.097 119.914 0.217 0.000 2.358 71 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 71 V C 2.118 178.217 176.094 0.008 0.000 1.047 71 V CA 1.709 64.030 62.300 0.035 0.000 1.035 71 V CB -0.436 31.078 31.823 -0.516 0.000 0.658 71 V HN 0.080 8.270 8.190 -0.000 0.000 0.452 72 D N 0.509 120.931 120.400 0.037 0.000 2.104 72 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 72 D C 2.127 178.432 176.300 0.008 0.000 0.994 72 D CA 1.688 55.705 54.000 0.029 0.000 0.830 72 D CB -0.177 40.652 40.800 0.048 0.000 0.959 72 D HN 0.368 8.738 8.370 -0.000 0.000 0.452 73 A N 0.238 123.068 122.820 0.016 0.000 1.972 73 A HA 0.027 4.347 4.320 -0.001 0.000 0.219 73 A C 2.320 179.891 177.584 -0.022 0.000 1.169 73 A CA 2.193 54.226 52.037 -0.007 0.000 0.635 73 A CB -0.864 18.129 19.000 -0.012 0.000 0.810 73 A HN 0.323 8.473 8.150 -0.000 0.000 0.446 74 A N -0.624 122.194 122.820 -0.003 0.000 1.873 74 A HA 0.037 4.356 4.320 -0.001 0.000 0.215 74 A C 2.205 179.764 177.584 -0.042 0.000 1.186 74 A CA 1.620 53.659 52.037 0.003 0.000 0.616 74 A CB -0.951 18.110 19.000 0.102 0.000 0.823 74 A HN 0.368 8.518 8.150 -0.000 0.000 0.442 75 V N 0.073 119.951 119.914 -0.059 0.000 2.332 75 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 75 V C 2.678 178.682 176.094 -0.151 0.000 1.055 75 V CA 2.337 64.555 62.300 -0.136 0.000 1.038 75 V CB -0.806 30.957 31.823 -0.101 0.000 0.651 75 V HN 0.512 8.702 8.190 -0.000 0.000 0.450 76 R N -0.126 120.323 120.500 -0.086 0.000 2.075 76 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 76 R C 2.485 178.743 176.300 -0.071 0.000 1.126 76 R CA 1.413 57.470 56.100 -0.071 0.000 0.963 76 R CB -0.844 29.431 30.300 -0.041 0.000 0.858 76 R HN 0.591 8.861 8.270 -0.000 0.000 0.435 77 G N 0.910 109.673 108.800 -0.062 0.000 2.450 77 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 77 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 77 G C 1.405 176.268 174.900 -0.062 0.000 1.130 77 G CA 0.620 45.689 45.100 -0.052 0.000 0.760 77 G HN 0.179 8.469 8.290 -0.000 0.000 0.557 78 I N 0.275 120.785 120.570 -0.100 0.000 2.163 78 I HA -0.099 4.070 4.170 -0.001 0.000 0.240 78 I C 2.694 178.739 176.117 -0.119 0.000 1.081 78 I CA 0.707 61.933 61.300 -0.123 0.000 1.353 78 I CB -0.202 37.646 38.000 -0.254 0.000 1.054 78 I HN 0.122 8.332 8.210 -0.000 0.000 0.407 79 L N -0.017 121.108 121.223 -0.164 0.000 2.079 79 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 79 L C 2.689 179.525 176.870 -0.056 0.000 1.081 79 L CA 1.439 56.208 54.840 -0.118 0.000 0.752 79 L CB -0.724 41.251 42.059 -0.140 0.000 0.896 79 L HN 0.169 8.399 8.230 -0.000 0.000 0.433 80 R N -0.040 120.430 120.500 -0.050 0.000 2.075 80 R HA -0.062 4.277 4.340 -0.001 0.000 0.232 80 R C 1.163 177.451 176.300 -0.020 0.000 1.126 80 R CA 0.415 56.497 56.100 -0.030 0.000 0.963 80 R CB -0.164 30.118 30.300 -0.030 0.000 0.858 80 R HN 0.289 8.559 8.270 -0.000 0.000 0.435 81 N N 0.271 118.959 118.700 -0.021 0.000 2.513 81 N HA -0.013 4.726 4.740 -0.001 0.000 0.268 81 N C 0.326 175.837 175.510 0.001 0.000 1.180 81 N CA 0.391 53.436 53.050 -0.008 0.000 0.948 81 N CB 1.610 40.094 38.487 -0.006 0.000 1.083 81 N HN 0.142 8.522 8.380 -0.000 0.000 0.455 82 A N 4.052 126.875 122.820 0.005 0.000 1.968 82 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 82 A C 1.969 179.562 177.584 0.016 0.000 1.169 82 A CA 1.276 53.319 52.037 0.010 0.000 0.638 82 A CB -0.073 18.931 19.000 0.006 0.000 0.812 82 A HN 0.678 8.828 8.150 -0.000 0.000 0.446 83 K N -1.029 119.382 120.400 0.018 0.000 2.202 83 K HA 0.294 4.613 4.320 -0.001 0.000 0.201 83 K C 1.926 178.549 176.600 0.039 0.000 1.051 83 K CA 0.883 57.184 56.287 0.024 0.000 0.977 83 K CB -0.217 32.295 32.500 0.019 0.000 0.792 83 K HN 0.442 8.692 8.250 -0.000 0.000 0.469 84 M N 0.113 119.737 119.600 0.040 0.000 2.156 84 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 84 M C 1.997 178.348 176.300 0.085 0.000 1.067 84 M CA 1.389 56.727 55.300 0.063 0.000 1.131 84 M CB -0.188 32.438 32.600 0.043 0.000 1.368 84 M HN -0.038 8.252 8.290 -0.000 0.000 0.416 85 K N 1.060 121.491 120.400 0.051 0.000 2.015 85 K HA -0.161 4.158 4.320 -0.001 0.000 0.216 85 K C -1.036 175.635 176.600 0.118 0.000 1.052 85 K CA 1.908 58.234 56.287 0.064 0.000 0.937 85 K CB -1.264 31.253 32.500 0.027 0.000 0.719 85 K HN 0.106 8.356 8.250 -0.000 0.000 0.446 86 P HA -0.155 4.265 4.420 -0.000 0.000 0.218 86 P C 1.298 178.653 177.300 0.091 0.000 1.148 86 P CA 1.335 64.481 63.100 0.078 0.000 0.822 86 P CB -0.129 31.600 31.700 0.048 0.000 0.784 87 M N -1.394 118.267 119.600 0.102 0.000 2.132 87 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 87 M C 2.201 178.587 176.300 0.143 0.000 1.065 87 M CA 1.628 56.990 55.300 0.103 0.000 1.122 87 M CB -1.463 31.198 32.600 0.101 0.000 1.365 87 M HN -0.189 8.101 8.290 -0.000 0.000 0.411 88 Y N 0.911 121.247 120.300 0.059 0.000 2.145 88 Y HA -0.242 4.306 4.550 -0.002 0.000 0.286 88 Y C 1.755 177.686 175.900 0.051 0.000 1.145 88 Y CA 2.374 60.511 58.100 0.061 0.000 1.148 88 Y CB -0.496 37.989 38.460 0.042 0.000 0.981 88 Y HN 0.311 8.591 8.280 -0.000 0.000 0.507 89 D N -0.613 119.911 120.400 0.207 0.000 2.190 89 D HA -0.182 4.457 4.640 -0.001 0.000 0.200 89 D C 2.313 178.627 176.300 0.024 0.000 0.992 89 D CA 1.695 55.762 54.000 0.111 0.000 0.854 89 D CB -0.461 40.410 40.800 0.119 0.000 0.936 89 D HN 0.489 8.859 8.370 -0.000 0.000 0.462 90 S N -1.036 114.680 115.700 0.028 0.000 2.562 90 S HA 0.036 4.505 4.470 -0.001 0.000 0.221 90 S C 0.979 175.588 174.600 0.014 0.000 0.975 90 S CA -0.139 58.074 58.200 0.022 0.000 0.918 90 S CB 0.081 63.302 63.200 0.035 0.000 0.772 90 S HN -0.033 8.277 8.310 -0.000 0.000 0.531 91 M N 3.225 122.803 119.600 -0.037 0.000 2.359 91 M HA 0.348 4.828 4.480 -0.001 0.000 0.322 91 M C -0.005 176.230 176.300 -0.108 0.000 1.166 91 M CA -0.528 54.751 55.300 -0.036 0.000 1.067 91 M CB 0.735 33.282 32.600 -0.089 0.000 1.523 91 M HN 0.333 8.623 8.290 -0.000 0.000 0.467 92 D N 0.629 120.982 120.400 -0.079 0.000 2.384 92 D HA 0.367 5.006 4.640 -0.001 0.000 0.244 92 D C 1.012 177.209 176.300 -0.172 0.000 1.251 92 D CA -0.326 53.609 54.000 -0.109 0.000 0.961 92 D CB 0.552 41.287 40.800 -0.108 0.000 1.116 92 D HN 0.603 8.973 8.370 -0.000 0.000 0.484 93 A N 0.073 122.808 122.820 -0.142 0.000 1.940 93 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 93 A C 2.153 179.623 177.584 -0.190 0.000 1.176 93 A CA 1.557 53.516 52.037 -0.129 0.000 0.631 93 A CB -1.069 17.909 19.000 -0.037 0.000 0.814 93 A HN 0.431 8.581 8.150 -0.000 0.000 0.446 94 V N -0.078 119.656 119.914 -0.299 0.000 2.244 94 V HA -0.268 3.851 4.120 -0.001 0.000 0.244 94 V C 2.600 178.371 176.094 -0.539 0.000 1.042 94 V CA 2.259 64.218 62.300 -0.568 0.000 1.006 94 V CB -0.854 30.495 31.823 -0.790 0.000 0.641 94 V HN 0.531 8.721 8.190 -0.000 0.000 0.446 95 R N -0.344 119.903 120.500 -0.422 0.000 2.120 95 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 95 R C 2.536 178.564 176.300 -0.453 0.000 1.123 95 R CA 1.293 57.121 56.100 -0.452 0.000 0.975 95 R CB -0.342 29.903 30.300 -0.092 0.000 0.866 95 R HN 0.482 8.752 8.270 -0.000 0.000 0.446 96 R N 0.229 120.520 120.500 -0.348 0.000 2.081 96 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 96 R C 2.335 178.561 176.300 -0.123 0.000 1.131 96 R CA 1.362 57.244 56.100 -0.362 0.000 0.960 96 R CB -0.332 29.635 30.300 -0.556 0.000 0.856 96 R HN 0.204 8.474 8.270 -0.000 0.000 0.436 97 A N 1.256 123.985 122.820 -0.151 0.000 1.902 97 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 97 A C 2.371 179.873 177.584 -0.136 0.000 1.181 97 A CA 1.663 53.671 52.037 -0.049 0.000 0.623 97 A CB -0.579 18.477 19.000 0.094 0.000 0.818 97 A HN 0.398 8.548 8.150 -0.000 0.000 0.443 98 A N -0.781 121.818 122.820 -0.368 0.000 1.933 98 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 98 A C 2.267 179.659 177.584 -0.320 0.000 1.175 98 A CA 1.885 53.647 52.037 -0.458 0.000 0.628 98 A CB -0.500 17.932 19.000 -0.948 0.000 0.814 98 A HN 0.593 8.743 8.150 -0.000 0.000 0.444 99 M N -0.702 118.715 119.600 -0.305 0.000 2.175 99 M HA -0.034 4.445 4.480 -0.001 0.000 0.264 99 M C 1.814 178.161 176.300 0.078 0.000 1.063 99 M CA 1.464 56.812 55.300 0.081 0.000 1.119 99 M CB -0.251 32.511 32.600 0.270 0.000 1.377 99 M HN 0.435 8.725 8.290 -0.000 0.000 0.415 100 I N 0.391 121.004 120.570 0.072 0.000 2.361 100 I HA -0.319 3.851 4.170 -0.001 0.000 0.251 100 I C 2.304 178.459 176.117 0.063 0.000 1.133 100 I CA 0.893 62.234 61.300 0.068 0.000 1.413 100 I CB -0.757 37.275 38.000 0.054 0.000 1.073 100 I HN 0.452 8.662 8.210 -0.000 0.000 0.424 101 N N 1.483 120.197 118.700 0.025 0.000 2.084 101 N HA -0.191 4.548 4.740 -0.001 0.000 0.190 101 N C 1.946 177.524 175.510 0.113 0.000 1.030 101 N CA 1.741 54.820 53.050 0.047 0.000 0.849 101 N CB -0.108 38.408 38.487 0.049 0.000 1.012 101 N HN 0.259 8.639 8.380 -0.000 0.000 0.423 102 M N 0.070 119.684 119.600 0.023 0.000 2.065 102 M HA -0.169 4.311 4.480 -0.001 0.000 0.259 102 M C 2.227 178.468 176.300 -0.100 0.000 1.069 102 M CA 1.439 56.646 55.300 -0.155 0.000 1.110 102 M CB -0.355 32.028 32.600 -0.362 0.000 1.328 102 M HN -0.049 8.241 8.290 -0.000 0.000 0.405 103 V N -0.106 119.792 119.914 -0.026 0.000 2.392 103 V HA -0.285 3.834 4.120 -0.001 0.000 0.249 103 V C 2.091 178.227 176.094 0.069 0.000 1.059 103 V CA 1.979 64.278 62.300 -0.001 0.000 1.051 103 V CB -0.937 30.891 31.823 0.009 0.000 0.658 103 V HN 0.410 8.600 8.190 -0.000 0.000 0.455 104 F N 0.375 120.313 119.950 -0.021 0.000 2.134 104 F HA -0.218 4.308 4.527 -0.001 0.000 0.299 104 F C 2.582 178.404 175.800 0.036 0.000 1.097 104 F CA 2.240 60.251 58.000 0.019 0.000 1.264 104 F CB -0.064 38.964 39.000 0.047 0.000 1.001 104 F HN 0.080 8.380 8.300 -0.000 0.000 0.479 105 Q N -0.053 119.983 119.800 0.392 0.000 2.096 105 Q HA -0.152 4.188 4.340 -0.001 0.000 0.197 105 Q C 2.114 178.183 176.000 0.115 0.000 0.964 105 Q CA 1.717 57.699 55.803 0.298 0.000 0.838 105 Q CB 0.003 28.947 28.738 0.342 0.000 0.906 105 Q HN 0.657 8.927 8.270 -0.000 0.000 0.444 106 M N -2.396 117.214 119.600 0.016 0.000 2.367 106 M HA 0.327 4.807 4.480 -0.001 0.000 0.256 106 M C 0.552 176.837 176.300 -0.024 0.000 1.091 106 M CA 0.786 56.077 55.300 -0.015 0.000 1.049 106 M CB 1.041 33.578 32.600 -0.106 0.000 1.406 106 M HN 0.061 8.351 8.290 -0.000 0.000 0.498 107 G N 1.720 110.495 108.800 -0.041 0.000 2.755 107 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.686 107 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.686 107 G C -0.083 174.801 174.900 -0.028 0.000 1.427 107 G CA 0.013 45.087 45.100 -0.043 0.000 0.873 107 G HN 0.541 8.831 8.290 -0.000 0.000 0.580 108 E N -0.267 119.917 120.200 -0.025 0.000 2.108 108 E HA -0.228 4.122 4.350 -0.001 0.000 0.203 108 E C 2.727 179.329 176.600 0.003 0.000 1.022 108 E CA 2.200 58.593 56.400 -0.013 0.000 0.823 108 E CB -0.199 29.491 29.700 -0.017 0.000 0.744 108 E HN 0.627 8.987 8.360 -0.000 0.000 0.456 109 T N -0.210 114.346 114.554 0.002 0.000 2.684 109 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 109 T C 1.794 176.518 174.700 0.041 0.000 1.036 109 T CA 1.372 63.481 62.100 0.015 0.000 1.148 109 T CB -0.553 68.319 68.868 0.006 0.000 0.863 109 T HN 0.398 8.638 8.240 -0.000 0.000 0.436 110 G N 1.424 110.250 108.800 0.043 0.000 2.402 110 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.216 110 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.216 110 G C 1.553 176.544 174.900 0.152 0.000 1.162 110 G CA 0.543 45.699 45.100 0.093 0.000 0.777 110 G HN 0.284 8.574 8.290 -0.000 0.000 0.539 111 M N 1.333 120.975 119.600 0.071 0.000 2.192 111 M HA -0.117 4.363 4.480 -0.001 0.000 0.259 111 M C 2.943 179.338 176.300 0.159 0.000 1.071 111 M CA 1.270 56.624 55.300 0.090 0.000 1.082 111 M CB -1.101 31.501 32.600 0.004 0.000 1.373 111 M HN 0.354 8.644 8.290 -0.000 0.000 0.408 112 A N 0.044 122.925 122.820 0.102 0.000 1.948 112 A HA -0.082 4.237 4.320 -0.001 0.000 0.220 112 A C 2.329 179.950 177.584 0.062 0.000 1.177 112 A CA 1.990 54.069 52.037 0.070 0.000 0.636 112 A CB -1.355 17.668 19.000 0.039 0.000 0.815 112 A HN 0.552 8.702 8.150 -0.000 0.000 0.449 113 G N -2.436 106.403 108.800 0.065 0.000 2.679 113 G HA2 0.075 4.035 3.960 -0.001 0.000 0.212 113 G HA3 0.075 4.035 3.960 -0.001 0.000 0.212 113 G C 0.869 175.630 174.900 -0.231 0.000 1.137 113 G CA 0.412 45.458 45.100 -0.090 0.000 0.787 113 G HN 0.450 8.740 8.290 -0.000 0.000 0.534 114 F N 0.829 120.756 119.950 -0.039 0.000 2.797 114 F HA 0.149 4.675 4.527 -0.002 0.000 0.302 114 F C 2.508 178.270 175.800 -0.064 0.000 1.130 114 F CA 0.332 58.297 58.000 -0.058 0.000 1.387 114 F CB -0.087 38.854 39.000 -0.098 0.000 1.107 114 F HN -0.029 8.271 8.300 -0.000 0.000 0.577 115 T N 0.203 114.795 114.554 0.062 0.000 2.653 115 T HA -0.251 4.098 4.350 -0.001 0.000 0.268 115 T C 1.893 176.588 174.700 -0.009 0.000 1.035 115 T CA 1.918 64.031 62.100 0.022 0.000 1.154 115 T CB -0.254 68.614 68.868 0.000 0.000 0.862 115 T HN 0.263 8.503 8.240 -0.000 0.000 0.441 116 N N 1.339 120.018 118.700 -0.034 0.000 2.120 116 N HA -0.087 4.652 4.740 -0.001 0.000 0.188 116 N C 2.307 177.786 175.510 -0.052 0.000 1.024 116 N CA 1.661 54.682 53.050 -0.048 0.000 0.852 116 N CB -0.709 37.741 38.487 -0.061 0.000 1.003 116 N HN 0.587 8.967 8.380 -0.000 0.000 0.424 117 S N 0.688 116.367 115.700 -0.035 0.000 2.382 117 S HA -0.042 4.428 4.470 -0.001 0.000 0.228 117 S C 1.973 176.511 174.600 -0.103 0.000 1.027 117 S CA 0.783 58.956 58.200 -0.046 0.000 0.991 117 S CB -0.185 63.032 63.200 0.029 0.000 0.823 117 S HN 0.041 8.351 8.310 -0.000 0.000 0.469 118 M N 1.536 121.092 119.600 -0.073 0.000 2.086 118 M HA 0.037 4.516 4.480 -0.001 0.000 0.261 118 M C 2.447 178.688 176.300 -0.098 0.000 1.067 118 M CA 1.597 56.834 55.300 -0.105 0.000 1.116 118 M CB -1.247 31.335 32.600 -0.030 0.000 1.348 118 M HN 0.391 8.681 8.290 -0.000 0.000 0.407 119 R N 0.238 120.694 120.500 -0.074 0.000 2.091 119 R HA -0.083 4.256 4.340 -0.001 0.000 0.238 119 R C 2.142 178.367 176.300 -0.125 0.000 1.136 119 R CA 1.615 57.668 56.100 -0.079 0.000 0.959 119 R CB -0.236 30.028 30.300 -0.059 0.000 0.856 119 R HN 0.329 8.599 8.270 -0.000 0.000 0.437 120 M N -0.706 118.810 119.600 -0.139 0.000 2.149 120 M HA -0.201 4.279 4.480 -0.001 0.000 0.261 120 M C 1.976 178.089 176.300 -0.311 0.000 1.064 120 M CA 1.318 56.505 55.300 -0.188 0.000 1.102 120 M CB -0.200 32.307 32.600 -0.155 0.000 1.369 120 M HN 0.169 8.459 8.290 -0.000 0.000 0.408 121 M N 0.166 119.590 119.600 -0.294 0.000 2.067 121 M HA -0.196 4.283 4.480 -0.001 0.000 0.260 121 M C 2.127 178.187 176.300 -0.400 0.000 1.069 121 M CA 1.920 56.998 55.300 -0.370 0.000 1.117 121 M CB -1.358 31.137 32.600 -0.174 0.000 1.334 121 M HN 0.339 8.629 8.290 -0.000 0.000 0.407 122 Q N -0.022 119.651 119.800 -0.211 0.000 2.135 122 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 122 Q C 1.609 177.482 176.000 -0.212 0.000 0.981 122 Q CA 1.295 57.008 55.803 -0.151 0.000 0.856 122 Q CB -0.304 28.384 28.738 -0.083 0.000 0.902 122 Q HN 0.655 8.925 8.270 -0.000 0.000 0.425 123 Q N 0.284 119.933 119.800 -0.252 0.000 2.373 123 Q HA 0.034 4.373 4.340 -0.001 0.000 0.206 123 Q C -0.380 175.399 176.000 -0.368 0.000 0.942 123 Q CA 0.109 55.768 55.803 -0.241 0.000 0.953 123 Q CB 0.238 28.868 28.738 -0.181 0.000 1.022 123 Q HN 0.179 8.449 8.270 -0.000 0.000 0.502 124 K N -0.085 119.910 120.400 -0.676 0.000 3.281 124 K HA -0.210 4.110 4.320 -0.001 0.000 0.295 124 K C -0.698 175.254 176.600 -1.080 0.000 1.233 124 K CA 0.712 56.352 56.287 -1.078 0.000 0.866 124 K CB -1.462 30.818 32.500 -0.366 0.000 1.265 124 K HN 0.306 8.556 8.250 -0.000 0.000 0.482 125 R N 0.306 120.341 120.500 -0.774 0.000 3.436 125 R HA 0.136 4.476 4.340 -0.001 0.000 0.247 125 R C 0.486 176.589 176.300 -0.329 0.000 1.434 125 R CA -0.488 55.367 56.100 -0.407 0.000 1.543 125 R CB -0.216 29.947 30.300 -0.229 0.000 1.289 125 R HN 0.217 8.487 8.270 -0.000 0.000 0.664 126 W N 0.969 122.268 121.300 -0.003 0.000 2.333 126 W HA -0.150 4.510 4.660 0.001 0.000 0.316 126 W C 1.167 177.690 176.519 0.007 0.000 1.215 126 W CA 1.125 58.473 57.345 0.006 0.000 1.278 126 W CB -0.244 29.230 29.460 0.023 0.000 1.154 126 W HN 0.386 8.566 8.180 -0.000 0.000 0.486 127 D N 0.021 120.559 120.400 0.229 0.000 2.117 127 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 127 D C 1.868 178.207 176.300 0.066 0.000 0.987 127 D CA 1.803 55.882 54.000 0.132 0.000 0.829 127 D CB -0.233 40.633 40.800 0.110 0.000 0.961 127 D HN 0.245 8.615 8.370 -0.000 0.000 0.460 128 E N 0.173 120.388 120.200 0.026 0.000 2.047 128 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 128 E C 2.171 178.766 176.600 -0.010 0.000 0.987 128 E CA 0.856 57.252 56.400 -0.008 0.000 0.799 128 E CB -0.100 29.576 29.700 -0.039 0.000 0.752 128 E HN 0.241 8.601 8.360 -0.000 0.000 0.449 129 A N 1.524 124.333 122.820 -0.018 0.000 1.908 129 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 129 A C 2.387 179.989 177.584 0.031 0.000 1.181 129 A CA 1.921 53.944 52.037 -0.023 0.000 0.627 129 A CB -0.727 18.234 19.000 -0.065 0.000 0.818 129 A HN 0.311 8.461 8.150 -0.000 0.000 0.445 130 A N -0.764 122.099 122.820 0.071 0.000 1.902 130 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 130 A C 2.227 179.839 177.584 0.047 0.000 1.181 130 A CA 1.770 53.865 52.037 0.098 0.000 0.623 130 A CB -0.909 18.167 19.000 0.126 0.000 0.818 130 A HN 0.412 8.562 8.150 -0.000 0.000 0.443 131 V N 1.410 121.334 119.914 0.016 0.000 2.427 131 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 131 V C 2.552 178.626 176.094 -0.034 0.000 1.051 131 V CA 2.028 64.311 62.300 -0.028 0.000 1.048 131 V CB -0.964 30.846 31.823 -0.021 0.000 0.666 131 V HN 0.773 8.963 8.190 -0.000 0.000 0.456 132 N N 0.524 119.220 118.700 -0.007 0.000 2.120 132 N HA -0.189 4.551 4.740 -0.001 0.000 0.188 132 N C 1.870 177.402 175.510 0.038 0.000 1.024 132 N CA 1.955 55.000 53.050 -0.008 0.000 0.852 132 N CB -0.179 38.298 38.487 -0.016 0.000 1.003 132 N HN 0.432 8.812 8.380 -0.000 0.000 0.424 133 M N 0.354 120.030 119.600 0.127 0.000 2.202 133 M HA -0.084 4.395 4.480 -0.001 0.000 0.262 133 M C 2.169 178.669 176.300 0.332 0.000 1.063 133 M CA 1.545 57.062 55.300 0.362 0.000 1.097 133 M CB -0.213 32.668 32.600 0.469 0.000 1.382 133 M HN 0.212 8.502 8.290 -0.000 0.000 0.413 134 A N 0.288 123.093 122.820 -0.024 0.000 2.119 134 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 134 A C 1.028 178.457 177.584 -0.258 0.000 1.153 134 A CA 0.821 52.560 52.037 -0.497 0.000 0.692 134 A CB -0.377 18.076 19.000 -0.912 0.000 0.799 134 A HN 0.384 8.534 8.150 -0.000 0.000 0.458 135 K N 1.857 122.215 120.400 -0.071 0.000 2.307 135 K HA 0.272 4.592 4.320 -0.001 0.000 0.240 135 K C -0.638 175.990 176.600 0.047 0.000 1.214 135 K CA 0.213 56.486 56.287 -0.023 0.000 1.149 135 K CB -0.071 32.403 32.500 -0.043 0.000 1.668 135 K HN 0.488 8.738 8.250 -0.000 0.000 0.314 136 S N -0.838 114.960 115.700 0.164 0.000 2.565 136 S HA 0.281 4.751 4.470 -0.001 0.000 0.269 136 S C 0.474 175.241 174.600 0.278 0.000 1.153 136 S CA -1.215 57.117 58.200 0.220 0.000 0.835 136 S CB 1.832 65.325 63.200 0.488 0.000 1.122 136 S HN 0.530 8.840 8.310 -0.000 0.000 0.462 137 R N -0.274 120.374 120.500 0.247 0.000 2.120 137 R HA -0.087 4.253 4.340 -0.001 0.000 0.234 137 R C 1.770 178.252 176.300 0.302 0.000 1.123 137 R CA 1.696 57.929 56.100 0.221 0.000 0.975 137 R CB -0.417 29.994 30.300 0.184 0.000 0.866 137 R HN 0.773 9.043 8.270 -0.000 0.000 0.446 138 W N 0.716 122.168 121.300 0.253 0.000 2.315 138 W HA -0.318 4.342 4.660 0.001 0.000 0.323 138 W C 1.839 178.492 176.519 0.223 0.000 1.233 138 W CA 1.994 59.495 57.345 0.259 0.000 1.267 138 W CB -1.032 28.651 29.460 0.373 0.000 1.160 138 W HN 0.183 8.363 8.180 -0.000 0.000 0.474 139 Y N 1.443 121.701 120.300 -0.069 0.000 2.200 139 Y HA -0.212 4.338 4.550 -0.001 0.000 0.290 139 Y C 2.264 178.055 175.900 -0.182 0.000 1.137 139 Y CA 2.710 60.594 58.100 -0.359 0.000 1.163 139 Y CB -1.005 37.386 38.460 -0.116 0.000 0.988 139 Y HN 0.048 8.328 8.280 -0.000 0.000 0.518 140 N N -0.460 118.323 118.700 0.139 0.000 2.149 140 N HA -0.221 4.518 4.740 -0.001 0.000 0.188 140 N C 1.740 177.209 175.510 -0.068 0.000 1.019 140 N CA 1.472 54.556 53.050 0.057 0.000 0.857 140 N CB -0.118 38.443 38.487 0.123 0.000 0.997 140 N HN 0.364 8.744 8.380 -0.000 0.000 0.426 141 Q N -0.363 119.406 119.800 -0.052 0.000 2.079 141 Q HA -0.018 4.321 4.340 -0.001 0.000 0.200 141 Q C 0.608 176.531 176.000 -0.128 0.000 0.974 141 Q CA 1.284 57.052 55.803 -0.058 0.000 0.840 141 Q CB -0.188 28.553 28.738 0.005 0.000 0.898 141 Q HN 0.479 8.749 8.270 -0.000 0.000 0.430 142 T N -2.367 112.051 114.554 -0.227 0.000 3.305 142 T HA 0.311 4.660 4.350 -0.001 0.000 0.348 142 T C -2.392 172.030 174.700 -0.464 0.000 1.394 142 T CA -1.602 60.343 62.100 -0.259 0.000 1.549 142 T CB 1.512 70.285 68.868 -0.158 0.000 0.962 142 T HN -0.106 8.134 8.240 -0.000 0.000 0.609 143 P HA -0.056 4.364 4.420 -0.000 0.000 0.218 143 P C 1.216 178.185 177.300 -0.550 0.000 1.149 143 P CA 0.925 63.514 63.100 -0.852 0.000 0.817 143 P CB 0.225 31.513 31.700 -0.688 0.000 0.785 144 N N 0.212 118.719 118.700 -0.321 0.000 2.135 144 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 144 N C 1.970 177.363 175.510 -0.195 0.000 1.027 144 N CA 1.206 54.127 53.050 -0.214 0.000 0.849 144 N CB -0.677 37.723 38.487 -0.145 0.000 1.002 144 N HN 0.248 8.628 8.380 -0.000 0.000 0.425 145 R N 0.886 121.275 120.500 -0.184 0.000 2.092 145 R HA 0.110 4.449 4.340 -0.001 0.000 0.231 145 R C 1.982 178.215 176.300 -0.112 0.000 1.119 145 R CA 1.519 57.562 56.100 -0.094 0.000 0.970 145 R CB -0.448 29.841 30.300 -0.017 0.000 0.864 145 R HN 0.066 8.336 8.270 -0.000 0.000 0.440 146 A N 1.442 124.042 122.820 -0.366 0.000 1.902 146 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 146 A C 2.130 179.618 177.584 -0.160 0.000 1.181 146 A CA 1.499 53.163 52.037 -0.621 0.000 0.623 146 A CB -0.553 17.655 19.000 -1.319 0.000 0.818 146 A HN 0.332 8.482 8.150 -0.000 0.000 0.443 147 K N -0.277 120.057 120.400 -0.109 0.000 2.057 147 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 147 K C 2.291 178.929 176.600 0.063 0.000 1.049 147 K CA 1.436 57.774 56.287 0.085 0.000 0.931 147 K CB -0.249 32.267 32.500 0.026 0.000 0.714 147 K HN 0.488 8.738 8.250 -0.000 0.000 0.440 148 R N 0.131 120.619 120.500 -0.019 0.000 2.091 148 R HA -0.116 4.224 4.340 -0.001 0.000 0.238 148 R C 2.364 178.773 176.300 0.182 0.000 1.136 148 R CA 1.398 57.462 56.100 -0.060 0.000 0.959 148 R CB -0.496 29.583 30.300 -0.369 0.000 0.856 148 R HN 0.020 8.290 8.270 -0.000 0.000 0.437 149 V N 1.543 121.626 119.914 0.282 0.000 2.261 149 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 149 V C 2.329 178.679 176.094 0.428 0.000 1.047 149 V CA 1.814 64.364 62.300 0.416 0.000 1.015 149 V CB -0.416 31.749 31.823 0.569 0.000 0.642 149 V HN 0.261 8.451 8.190 -0.000 0.000 0.446 150 I N -0.115 120.721 120.570 0.443 0.000 2.163 150 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 150 I C 2.587 178.893 176.117 0.314 0.000 1.085 150 I CA 1.984 63.542 61.300 0.430 0.000 1.347 150 I CB -0.677 37.533 38.000 0.351 0.000 1.044 150 I HN 0.309 8.519 8.210 -0.000 0.000 0.408 151 T N 0.082 114.766 114.554 0.217 0.000 2.737 151 T HA -0.192 4.158 4.350 -0.001 0.000 0.269 151 T C 1.850 176.623 174.700 0.121 0.000 1.040 151 T CA 2.115 64.301 62.100 0.143 0.000 1.142 151 T CB -0.335 68.587 68.868 0.091 0.000 0.861 151 T HN 0.421 8.661 8.240 -0.000 0.000 0.456 152 T N 0.966 115.606 114.554 0.143 0.000 2.821 152 T HA 0.054 4.404 4.350 -0.001 0.000 0.267 152 T C 1.587 176.262 174.700 -0.042 0.000 1.046 152 T CA 0.773 62.876 62.100 0.004 0.000 1.139 152 T CB -0.458 68.410 68.868 -0.001 0.000 0.871 152 T HN 0.369 8.609 8.240 -0.000 0.000 0.454 153 F N 1.119 121.091 119.950 0.037 0.000 2.259 153 F HA 0.035 4.562 4.527 -0.001 0.000 0.298 153 F C 2.721 178.567 175.800 0.077 0.000 1.088 153 F CA 0.635 58.669 58.000 0.057 0.000 1.358 153 F CB 0.075 39.161 39.000 0.144 0.000 1.040 153 F HN -0.043 8.257 8.300 -0.000 0.000 0.505 154 R N 0.012 120.716 120.500 0.340 0.000 2.061 154 R HA -0.165 4.174 4.340 -0.001 0.000 0.230 154 R C 2.318 178.574 176.300 -0.072 0.000 1.140 154 R CA 2.223 58.458 56.100 0.224 0.000 0.940 154 R CB -0.651 29.754 30.300 0.176 0.000 0.839 154 R HN 0.317 8.587 8.270 -0.000 0.000 0.429 155 T N -3.523 110.961 114.554 -0.116 0.000 3.014 155 T HA 0.125 4.475 4.350 -0.001 0.000 0.263 155 T C 1.408 175.906 174.700 -0.337 0.000 1.078 155 T CA 0.804 62.762 62.100 -0.236 0.000 1.135 155 T CB 0.168 68.959 68.868 -0.129 0.000 0.895 155 T HN 0.505 8.745 8.240 -0.000 0.000 0.480 156 G N 1.507 110.114 108.800 -0.321 0.000 2.148 156 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.254 156 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.254 156 G C 0.265 174.937 174.900 -0.379 0.000 0.981 156 G CA 0.832 45.708 45.100 -0.374 0.000 0.670 156 G HN 1.265 9.555 8.290 -0.000 0.000 0.528 157 T N -4.314 110.042 114.554 -0.331 0.000 2.926 157 T HA 0.595 4.944 4.350 -0.001 0.000 0.289 157 T C 0.345 174.874 174.700 -0.286 0.000 1.054 157 T CA -0.508 61.425 62.100 -0.278 0.000 1.015 157 T CB 1.492 70.298 68.868 -0.103 0.000 1.167 157 T HN 0.317 8.557 8.240 -0.000 0.000 0.526 158 W N 0.273 121.589 121.300 0.027 0.000 3.325 158 W HA 0.254 4.914 4.660 -0.000 0.000 0.370 158 W C 0.792 177.392 176.519 0.134 0.000 1.169 158 W CA -0.619 56.782 57.345 0.092 0.000 1.874 158 W CB 0.204 29.692 29.460 0.046 0.000 1.076 158 W HN 0.739 8.919 8.180 -0.000 0.000 0.684 159 D N 0.836 121.383 120.400 0.244 0.000 2.158 159 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 159 D C 2.231 178.616 176.300 0.141 0.000 0.995 159 D CA 1.697 55.795 54.000 0.163 0.000 0.846 159 D CB -0.581 40.267 40.800 0.080 0.000 0.941 159 D HN 0.194 8.564 8.370 -0.000 0.000 0.456 160 A N -0.360 122.547 122.820 0.145 0.000 2.070 160 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 160 A C 1.255 178.731 177.584 -0.181 0.000 1.159 160 A CA 0.892 52.911 52.037 -0.031 0.000 0.656 160 A CB -0.640 18.310 19.000 -0.083 0.000 0.800 160 A HN 0.296 8.446 8.150 -0.000 0.000 0.453 161 Y N -0.178 120.207 120.300 0.143 0.000 2.524 161 Y HA 0.186 4.735 4.550 -0.001 0.000 0.266 161 Y C 0.490 176.422 175.900 0.052 0.000 1.180 161 Y CA -0.271 57.891 58.100 0.102 0.000 1.244 161 Y CB 0.401 38.944 38.460 0.138 0.000 1.125 161 Y HN 0.071 8.351 8.280 -0.000 0.000 0.524 162 K N 0.000 120.484 120.400 0.140 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.338 56.287 0.085 0.000 0.838 162 K CB 0.000 32.553 32.500 0.089 0.000 1.064 162 K HN 0.000 8.250 8.250 -0.000 0.000 0.543