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 2go9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRELTTVLVK NLPKSYNQNK VYKYFKHCGP IIHVDVADSL KKNFRFARIE DATA SEQUENCE FARYDGALAA ITKTHKVVGQ NEIIVSHLTE CTLWMTNFPP SYTQRNIRDL DATA SEQUENCE LQDINVVALS IRLPSLRFNT SRRFAYIDVT SKEDARYCVE KLNGLKIEGY DATA SEQUENCE TLVTKVSNPL E 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 4.470 4.480 -0.016 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 R N 2.405 122.886 120.500 -0.032 0.000 2.944 2 R HA -0.030 4.283 4.340 -0.046 0.000 0.284 2 R C -2.737 173.533 176.300 -0.051 0.000 0.752 2 R CA 0.704 56.776 56.100 -0.046 0.000 0.889 2 R CB -0.707 29.561 30.300 -0.053 0.000 1.548 2 R HN 0.354 8.608 8.270 -0.028 0.000 0.397 3 E N 1.700 121.876 120.200 -0.040 0.000 2.366 3 E HA 0.145 4.466 4.350 -0.048 0.000 0.278 3 E C -1.677 174.911 176.600 -0.021 0.000 0.923 3 E CA -1.332 55.052 56.400 -0.026 0.000 0.761 3 E CB 3.664 33.372 29.700 0.013 0.000 1.231 3 E HN -0.139 8.198 8.360 -0.039 0.000 0.443 4 L N 2.627 123.844 121.223 -0.009 0.000 2.426 4 L HA 0.350 4.691 4.340 0.003 0.000 0.255 4 L C -0.293 176.607 176.870 0.050 0.000 1.080 4 L CA -0.734 54.109 54.840 0.005 0.000 0.960 4 L CB -0.424 41.618 42.059 -0.029 0.000 1.326 4 L HN 0.453 8.686 8.230 0.005 0.000 0.441 5 T N -3.337 111.251 114.554 0.057 0.000 3.107 5 T HA 0.094 4.690 4.350 0.092 -0.191 0.249 5 T C -0.692 174.077 174.700 0.114 0.000 1.096 5 T CA -0.105 62.044 62.100 0.082 0.000 1.012 5 T CB 0.799 69.707 68.868 0.065 0.000 0.977 5 T HN -0.143 8.119 8.240 0.037 0.000 0.527 6 T N 0.673 115.289 114.554 0.103 0.000 2.921 6 T HA 0.798 5.428 4.350 0.194 -0.164 0.297 6 T C -1.845 172.931 174.700 0.127 0.000 1.013 6 T CA -1.621 60.558 62.100 0.131 0.000 0.990 6 T CB 3.037 71.955 68.868 0.082 0.000 1.023 6 T HN -0.916 7.298 8.240 0.083 0.076 0.447 7 V N 0.263 120.268 119.914 0.153 0.000 2.960 7 V HA 0.868 5.087 4.120 0.087 -0.047 0.315 7 V C -2.898 173.261 176.094 0.108 0.000 1.087 7 V CA -3.377 58.989 62.300 0.110 0.000 0.982 7 V CB 3.535 35.397 31.823 0.066 0.000 1.039 7 V HN 0.903 9.224 8.190 0.220 0.000 0.437 8 L N 0.012 121.272 121.223 0.063 0.000 2.381 8 L HA 0.847 5.390 4.340 0.088 -0.150 0.268 8 L C -2.123 174.789 176.870 0.071 0.000 0.997 8 L CA -1.407 53.471 54.840 0.064 0.000 0.818 8 L CB 3.606 45.678 42.059 0.022 0.000 1.310 8 L HN 0.602 8.848 8.230 0.027 0.000 0.416 9 V N 2.108 122.090 119.914 0.113 0.000 2.667 9 V HA 0.847 5.197 4.120 0.045 -0.203 0.308 9 V C -0.325 175.861 176.094 0.154 0.000 1.048 9 V CA -2.079 60.278 62.300 0.095 0.000 0.928 9 V CB 2.224 34.110 31.823 0.105 0.000 1.004 9 V HN 0.678 8.841 8.190 0.138 0.110 0.444 10 K N 1.455 121.892 120.400 0.061 0.000 2.395 10 K HA 0.728 5.179 4.320 0.011 -0.124 0.245 10 K C -0.117 176.398 176.600 -0.142 0.000 1.017 10 K CA -1.979 54.303 56.287 -0.008 0.000 0.852 10 K CB 2.979 35.490 32.500 0.017 0.000 1.311 10 K HN 0.522 8.656 8.250 -0.016 0.106 0.452 11 N N -2.761 115.807 118.700 -0.220 0.000 1.706 11 N HA -0.372 4.350 4.740 -0.029 0.000 0.212 11 N C -0.708 174.784 175.510 -0.029 0.000 0.793 11 N CA 2.594 55.581 53.050 -0.105 0.000 4.316 11 N CB -0.159 38.248 38.487 -0.133 0.000 0.686 11 N HN 0.489 8.644 8.380 -0.376 0.000 0.238 12 L N -1.537 119.649 121.223 -0.061 0.000 3.543 12 L HA -0.248 4.093 4.340 0.001 0.000 0.591 12 L C -2.666 174.219 176.870 0.025 0.000 1.028 12 L CA -0.025 54.818 54.840 0.005 0.000 1.086 12 L CB -1.190 40.902 42.059 0.055 0.000 1.124 12 L HN -0.278 7.818 8.230 -0.113 0.066 0.705 13 P HA 0.060 4.487 4.420 0.012 0.000 0.274 13 P C 0.940 178.268 177.300 0.046 0.000 1.260 13 P CA -1.188 61.929 63.100 0.027 0.000 0.793 13 P CB 0.677 32.389 31.700 0.020 0.000 1.048 14 K N -0.820 119.595 120.400 0.026 0.000 2.127 14 K HA -0.385 4.091 4.320 0.023 -0.142 0.208 14 K C 1.630 178.257 176.600 0.045 0.000 1.047 14 K CA 3.176 59.478 56.287 0.026 0.000 0.927 14 K CB -1.183 31.324 32.500 0.012 0.000 0.716 14 K HN 0.514 8.770 8.250 0.010 0.000 0.450 15 S N -1.286 114.448 115.700 0.058 0.000 2.507 15 S HA -0.161 4.343 4.470 0.058 0.000 0.235 15 S C 0.063 174.746 174.600 0.137 0.000 0.988 15 S CA 1.965 60.210 58.200 0.076 0.000 0.944 15 S CB -0.157 63.080 63.200 0.062 0.000 0.762 15 S HN -0.192 8.140 8.310 0.045 0.005 0.526 16 Y N 0.777 121.050 120.300 -0.046 0.000 2.516 16 Y HA 0.127 4.632 4.550 -0.076 0.000 0.341 16 Y C -1.684 174.194 175.900 -0.035 0.000 0.912 16 Y CA -0.914 57.146 58.100 -0.068 0.000 1.167 16 Y CB 0.347 38.740 38.460 -0.111 0.000 1.195 16 Y HN -0.480 7.710 8.280 0.162 0.188 0.610 17 N N 0.885 119.591 118.700 0.011 0.000 2.326 17 N HA -0.052 4.697 4.740 0.014 0.000 0.239 17 N C 0.897 176.365 175.510 -0.069 0.000 1.301 17 N CA 0.828 53.870 53.050 -0.012 0.000 0.909 17 N CB 1.399 39.883 38.487 -0.004 0.000 1.156 17 N HN -0.508 7.878 8.380 0.009 0.000 0.462 18 Q N 0.325 120.099 119.800 -0.043 0.000 2.096 18 Q HA -0.497 3.798 4.340 -0.076 0.000 0.208 18 Q C 1.737 177.722 176.000 -0.026 0.000 0.993 18 Q CA 4.948 60.722 55.803 -0.048 0.000 0.862 18 Q CB -0.159 28.566 28.738 -0.022 0.000 0.915 18 Q HN 0.554 8.813 8.270 -0.019 0.000 0.416 19 N N -1.752 116.939 118.700 -0.015 0.000 2.036 19 N HA -0.298 4.455 4.740 0.022 0.000 0.195 19 N C 2.181 177.707 175.510 0.026 0.000 1.037 19 N CA 3.141 56.196 53.050 0.008 0.000 0.855 19 N CB -0.549 37.930 38.487 -0.013 0.000 1.033 19 N HN 0.145 8.513 8.380 -0.020 0.000 0.423 20 K N -0.540 119.829 120.400 -0.053 0.000 2.026 20 K HA -0.319 4.008 4.320 0.011 0.000 0.208 20 K C 2.376 178.799 176.600 -0.295 0.000 1.048 20 K CA 3.274 59.489 56.287 -0.119 0.000 0.929 20 K CB -0.128 32.272 32.500 -0.167 0.000 0.713 20 K HN -0.509 7.702 8.250 -0.065 0.000 0.439 21 V N -0.042 119.570 119.914 -0.503 0.000 2.343 21 V HA -0.442 3.002 4.120 -1.127 0.000 0.247 21 V C 1.194 177.264 176.094 -0.041 0.000 1.051 21 V CA 3.451 65.414 62.300 -0.562 0.000 1.036 21 V CB -0.920 30.657 31.823 -0.409 0.000 0.654 21 V HN -0.184 7.747 8.190 -0.432 0.000 0.451 22 Y N 1.876 122.155 120.300 -0.036 0.000 2.081 22 Y HA -0.586 4.119 4.550 0.259 0.000 0.280 22 Y C 1.593 177.665 175.900 0.286 0.000 1.163 22 Y CA 4.202 62.419 58.100 0.196 0.000 1.135 22 Y CB -0.275 38.229 38.460 0.073 0.000 0.970 22 Y HN 0.288 8.583 8.280 0.026 0.000 0.498 23 K N -2.732 117.899 120.400 0.385 0.000 2.059 23 K HA -0.482 3.941 4.320 0.172 0.000 0.212 23 K C 2.434 179.173 176.600 0.231 0.000 1.050 23 K CA 3.828 60.274 56.287 0.265 0.000 0.927 23 K CB -0.594 32.080 32.500 0.291 0.000 0.714 23 K HN -0.523 7.923 8.250 0.327 0.000 0.447 24 Y N -2.644 117.735 120.300 0.133 0.000 2.163 24 Y HA -0.253 4.447 4.550 0.250 0.000 0.288 24 Y C 2.687 178.691 175.900 0.173 0.000 1.136 24 Y CA 2.967 61.184 58.100 0.195 0.000 1.147 24 Y CB -0.369 38.234 38.460 0.238 0.000 0.987 24 Y HN -0.920 7.550 8.280 0.479 0.097 0.509 25 F N -0.931 119.066 119.950 0.079 0.000 2.186 25 F HA -0.085 4.555 4.527 0.189 0.000 0.299 25 F C 0.898 176.613 175.800 -0.142 0.000 1.090 25 F CA 0.718 58.708 58.000 -0.017 0.000 1.307 25 F CB -0.769 38.121 39.000 -0.184 0.000 1.019 25 F HN 0.287 8.912 8.300 0.541 0.000 0.489 26 K N -1.781 117.948 120.400 -1.117 0.000 2.211 26 K HA -0.235 3.382 4.320 -1.172 0.000 0.203 26 K C 0.912 177.230 176.600 -0.470 0.000 1.050 26 K CA 1.371 57.069 56.287 -0.981 0.000 0.945 26 K CB -0.959 31.049 32.500 -0.821 0.000 0.732 26 K HN -0.595 7.158 8.250 -0.829 0.000 0.451 27 H N -2.748 116.201 119.070 -0.201 0.000 2.548 27 H HA 0.041 4.526 4.556 -0.119 0.000 0.268 27 H C 0.691 175.978 175.328 -0.068 0.000 0.975 27 H CA 0.821 56.794 56.048 -0.125 0.000 1.195 27 H CB 0.033 29.709 29.762 -0.142 0.000 1.397 27 H HN -0.502 7.520 8.280 -0.210 0.132 0.572 28 C N -1.538 117.815 119.300 0.089 0.000 2.587 28 C HA -0.231 4.310 4.460 0.134 0.000 0.282 28 C C 0.506 175.584 174.990 0.148 0.000 1.277 28 C CA 1.988 61.108 59.018 0.171 0.000 1.702 28 C CB 1.334 29.291 27.740 0.363 0.000 2.113 28 C HN -0.341 7.704 8.230 0.011 0.192 0.490 29 G N -3.738 105.144 108.800 0.136 0.000 2.682 29 G HA2 0.336 4.331 3.960 0.059 0.000 0.303 29 G HA3 0.336 4.484 3.960 0.313 0.000 0.303 29 G C -3.596 171.250 174.900 -0.089 0.000 1.341 29 G CA -0.611 44.558 45.100 0.115 0.000 0.784 29 G HN -0.533 7.771 8.290 0.023 0.000 0.497 30 P HA 0.238 4.534 4.420 -0.206 0.000 0.278 30 P C -1.670 175.516 177.300 -0.190 0.000 1.238 30 P CA -0.256 62.762 63.100 -0.136 0.000 0.794 30 P CB 1.323 32.984 31.700 -0.064 0.000 0.955 31 I N -1.526 118.890 120.570 -0.258 0.000 2.722 31 I HA 0.040 4.219 4.170 -0.241 -0.153 0.295 31 I C -0.393 175.670 176.117 -0.089 0.000 1.161 31 I CA -1.027 60.111 61.300 -0.271 0.000 1.032 31 I CB 3.656 41.397 38.000 -0.432 0.000 1.244 31 I HN -0.097 7.980 8.210 -0.221 0.000 0.421 32 I N 4.373 124.925 120.570 -0.031 0.000 2.260 32 I HA -0.094 4.087 4.170 0.018 0.000 0.237 32 I C -0.218 175.954 176.117 0.092 0.000 1.075 32 I CA 2.343 63.659 61.300 0.026 0.000 1.376 32 I CB 0.981 38.997 38.000 0.026 0.000 1.107 32 I HN 0.494 8.683 8.210 -0.034 0.000 0.420 33 H N -1.834 117.214 119.070 -0.037 0.000 2.928 33 H HA 0.259 4.794 4.556 -0.034 0.000 0.371 33 H C -2.337 172.928 175.328 -0.105 0.000 1.186 33 H CA -0.555 55.465 56.048 -0.047 0.000 1.134 33 H CB 4.212 33.955 29.762 -0.032 0.000 1.824 33 H HN -0.364 7.958 8.280 0.069 0.000 0.554 34 V N 3.072 122.365 119.914 -1.036 0.000 2.969 34 V HA 0.510 4.429 4.120 -0.587 -0.151 0.304 34 V C -2.636 172.946 176.094 -0.853 0.000 1.192 34 V CA -1.255 60.536 62.300 -0.848 0.000 0.962 34 V CB 3.962 35.109 31.823 -1.127 0.000 1.045 34 V HN 0.222 7.392 8.190 -1.700 0.000 0.428 35 D N 5.514 125.634 120.400 -0.467 0.000 2.599 35 D HA 0.301 4.818 4.640 -0.205 0.000 0.252 35 D C -2.496 173.739 176.300 -0.109 0.000 1.232 35 D CA -1.470 52.400 54.000 -0.218 0.000 0.819 35 D CB 3.078 43.850 40.800 -0.048 0.000 1.401 35 D HN 0.468 8.619 8.370 -0.366 0.000 0.429 36 V N -4.136 115.756 119.914 -0.035 0.000 3.019 36 V HA 0.274 4.418 4.120 0.040 0.000 0.317 36 V C -2.502 173.632 176.094 0.067 0.000 1.094 36 V CA -3.324 58.990 62.300 0.024 0.000 1.000 36 V CB 3.695 35.531 31.823 0.021 0.000 1.060 36 V HN 0.056 8.234 8.190 -0.019 0.000 0.443 37 A N 1.355 124.244 122.820 0.115 0.000 2.323 37 A HA 0.446 4.832 4.320 0.109 0.000 0.305 37 A C -1.270 176.400 177.584 0.143 0.000 1.275 37 A CA -1.747 50.375 52.037 0.143 0.000 0.804 37 A CB 2.152 21.271 19.000 0.199 0.000 1.152 37 A HN 0.651 8.781 8.150 0.137 0.102 0.487 38 D N 3.772 124.229 120.400 0.095 0.000 2.348 38 D HA -0.088 4.588 4.640 0.060 0.000 0.259 38 D C -0.775 175.578 176.300 0.089 0.000 1.296 38 D CA -0.454 53.590 54.000 0.072 0.000 0.931 38 D CB -0.533 40.295 40.800 0.046 0.000 1.067 38 D HN 0.342 8.761 8.370 0.082 0.000 0.503 39 S N 4.385 120.147 115.700 0.103 0.000 2.790 39 S HA 0.268 4.807 4.470 0.116 0.000 0.202 39 S C 0.973 175.609 174.600 0.061 0.000 1.383 39 S CA -1.671 56.601 58.200 0.120 0.000 1.026 39 S CB -0.301 63.039 63.200 0.233 0.000 1.253 39 S HN 0.008 8.372 8.310 0.090 0.000 0.489 40 L N 0.388 121.635 121.223 0.039 0.000 2.187 40 L HA -0.179 4.159 4.340 -0.003 0.000 0.213 40 L C 0.375 177.248 176.870 0.005 0.000 1.100 40 L CA 2.026 56.873 54.840 0.012 0.000 0.765 40 L CB -0.042 42.024 42.059 0.011 0.000 0.904 40 L HN -0.366 7.892 8.230 0.046 0.000 0.437 41 K N -2.676 117.738 120.400 0.025 0.000 2.360 41 K HA -0.132 4.194 4.320 0.010 0.000 0.201 41 K C 0.126 176.735 176.600 0.015 0.000 1.046 41 K CA 1.078 57.379 56.287 0.023 0.000 0.945 41 K CB -0.380 32.144 32.500 0.040 0.000 0.750 41 K HN 0.084 8.329 8.250 0.040 0.029 0.464 42 K N -1.733 118.673 120.400 0.010 0.000 2.400 42 K HA 0.249 4.553 4.320 -0.028 0.000 0.246 42 K C -0.601 175.923 176.600 -0.127 0.000 0.995 42 K CA -1.585 54.689 56.287 -0.022 0.000 0.840 42 K CB 1.795 34.332 32.500 0.062 0.000 1.293 42 K HN -0.364 7.726 8.250 0.017 0.170 0.445 43 N N 0.707 119.238 118.700 -0.281 0.000 2.022 43 N HA -0.317 4.223 4.740 -0.333 0.000 0.194 43 N C -0.229 174.989 175.510 -0.486 0.000 1.057 43 N CA 1.959 54.712 53.050 -0.496 0.000 0.849 43 N CB 0.149 38.108 38.487 -0.880 0.000 1.044 43 N HN 0.144 8.366 8.380 -0.264 0.000 0.424 44 F N -2.716 117.136 119.950 -0.163 0.000 2.518 44 F HA -0.095 4.405 4.527 -0.215 -0.102 0.359 44 F C 0.655 176.224 175.800 -0.386 0.000 1.118 44 F CA 0.291 58.124 58.000 -0.279 0.000 1.287 44 F CB -0.232 38.556 39.000 -0.354 0.000 1.132 44 F HN -0.418 7.326 8.300 -0.927 0.000 0.587 45 R N -0.820 119.567 120.500 -0.187 0.000 2.549 45 R HA 0.713 4.975 4.340 -0.130 0.000 0.259 45 R C -0.427 175.627 176.300 -0.410 0.000 1.095 45 R CA -0.558 55.426 56.100 -0.192 0.000 1.148 45 R CB 2.657 32.937 30.300 -0.033 0.000 1.181 45 R HN 0.073 8.189 8.270 -0.090 0.099 0.571 46 F N -4.653 115.337 119.950 0.067 0.000 2.691 46 F HA 0.846 5.534 4.527 0.042 -0.137 0.334 46 F C -1.067 174.760 175.800 0.045 0.000 1.107 46 F CA -1.856 56.173 58.000 0.049 0.000 0.991 46 F CB 4.994 44.020 39.000 0.042 0.000 1.400 46 F HN 0.193 8.611 8.300 0.198 0.000 0.503 47 A N -2.657 120.316 122.820 0.256 0.000 2.599 47 A HA 0.387 4.779 4.320 0.120 0.000 0.290 47 A C -2.554 175.095 177.584 0.107 0.000 1.101 47 A CA -0.160 51.960 52.037 0.139 0.000 0.674 47 A CB 3.485 22.546 19.000 0.102 0.000 1.277 47 A HN 0.728 9.060 8.150 0.302 0.000 0.419 48 R N -2.430 118.101 120.500 0.051 0.000 2.651 48 R HA 0.849 5.393 4.340 0.080 -0.157 0.278 48 R C -1.985 174.320 176.300 0.008 0.000 1.010 48 R CA -1.431 54.701 56.100 0.054 0.000 0.896 48 R CB 2.739 33.078 30.300 0.065 0.000 1.211 48 R HN 0.427 8.701 8.270 0.007 0.000 0.456 49 I N 0.639 121.256 120.570 0.079 0.000 2.548 49 I HA 0.350 4.591 4.170 -0.092 -0.126 0.287 49 I C -2.184 174.047 176.117 0.189 0.000 1.103 49 I CA -0.497 60.847 61.300 0.073 0.000 1.049 49 I CB 3.874 41.982 38.000 0.180 0.000 1.232 49 I HN 0.922 9.210 8.210 0.130 0.000 0.429 50 E N 7.419 127.684 120.200 0.109 0.000 1.924 50 E HA 0.309 4.763 4.350 0.173 0.000 0.261 50 E C -0.424 176.247 176.600 0.118 0.000 1.088 50 E CA -2.277 54.203 56.400 0.134 0.000 0.909 50 E CB 0.075 29.828 29.700 0.087 0.000 1.112 50 E HN 0.480 8.735 8.360 0.018 0.115 0.425 51 F N 5.493 125.474 119.950 0.050 0.000 2.216 51 F HA -0.321 4.236 4.527 0.050 0.000 0.300 51 F C 1.302 177.108 175.800 0.010 0.000 1.085 51 F CA 3.014 61.037 58.000 0.038 0.000 1.326 51 F CB 0.267 39.286 39.000 0.032 0.000 1.027 51 F HN -0.175 8.479 8.300 0.590 0.000 0.497 52 A N -5.703 117.228 122.820 0.185 0.000 2.979 52 A HA -0.407 3.952 4.320 0.064 0.000 0.260 52 A C -1.357 176.276 177.584 0.081 0.000 1.282 52 A CA 1.361 53.451 52.037 0.089 0.000 0.971 52 A CB -1.226 17.797 19.000 0.038 0.000 1.124 52 A HN -0.104 8.161 8.150 0.218 0.016 0.826 53 R N -3.776 116.791 120.500 0.113 0.000 2.808 53 R HA 0.376 4.732 4.340 0.026 0.000 0.272 53 R C -0.106 176.222 176.300 0.047 0.000 0.995 53 R CA -1.927 54.194 56.100 0.035 0.000 0.917 53 R CB 2.855 33.135 30.300 -0.033 0.000 1.217 53 R HN -0.703 7.623 8.270 0.194 0.060 0.471 54 Y N 1.794 122.094 120.300 0.000 0.000 2.206 54 Y HA -0.004 4.523 4.550 -0.038 0.000 0.292 54 Y C 1.405 177.275 175.900 -0.050 0.000 1.123 54 Y CA 1.748 59.831 58.100 -0.028 0.000 1.142 54 Y CB -0.449 37.996 38.460 -0.023 0.000 1.006 54 Y HN 0.524 8.796 8.280 -0.014 0.000 0.518 55 D N -0.898 119.298 120.400 -0.340 0.000 2.182 55 D HA -0.263 4.341 4.640 -0.060 0.000 0.201 55 D C 1.831 178.047 176.300 -0.141 0.000 0.986 55 D CA 3.269 57.142 54.000 -0.212 0.000 0.847 55 D CB -0.749 39.849 40.800 -0.338 0.000 0.942 55 D HN -0.071 7.724 8.370 -0.958 0.000 0.467 56 G N -0.710 108.014 108.800 -0.127 0.000 2.459 56 G HA2 -0.382 3.592 3.960 0.024 0.000 0.217 56 G HA3 -0.382 3.641 3.960 0.105 0.000 0.217 56 G C 0.679 175.104 174.900 -0.792 0.000 1.183 56 G CA 1.840 46.838 45.100 -0.170 0.000 0.776 56 G HN -0.073 8.028 8.290 -0.123 0.115 0.552 57 A N 1.732 124.262 122.820 -0.483 0.000 1.883 57 A HA -0.385 3.543 4.320 -0.653 0.000 0.217 57 A C 1.674 179.084 177.584 -0.290 0.000 1.186 57 A CA 2.953 54.742 52.037 -0.414 0.000 0.624 57 A CB -0.500 18.427 19.000 -0.122 0.000 0.822 57 A HN -0.557 7.391 8.150 -0.219 0.071 0.444 58 L N -2.042 119.095 121.223 -0.144 0.000 2.042 58 L HA -0.323 3.993 4.340 -0.040 0.000 0.210 58 L C 2.747 179.565 176.870 -0.086 0.000 1.076 58 L CA 2.603 57.404 54.840 -0.065 0.000 0.749 58 L CB -1.557 40.505 42.059 0.006 0.000 0.893 58 L HN -0.175 7.999 8.230 -0.093 0.000 0.432 59 A N -2.220 120.524 122.820 -0.127 0.000 1.978 59 A HA -0.211 4.102 4.320 -0.011 0.000 0.220 59 A C 1.779 179.332 177.584 -0.052 0.000 1.170 59 A CA 2.696 54.696 52.037 -0.063 0.000 0.636 59 A CB -0.617 18.374 19.000 -0.015 0.000 0.810 59 A HN 0.084 8.139 8.150 -0.158 0.000 0.448 60 A N -0.772 121.920 122.820 -0.213 0.000 1.855 60 A HA -0.196 4.186 4.320 0.104 0.000 0.213 60 A C 2.300 179.868 177.584 -0.026 0.000 1.195 60 A CA 1.987 53.972 52.037 -0.087 0.000 0.610 60 A CB -0.220 18.612 19.000 -0.280 0.000 0.837 60 A HN -0.653 7.103 8.150 -0.420 0.142 0.444 61 I N -0.827 119.701 120.570 -0.069 0.000 2.163 61 I HA -0.547 3.592 4.170 -0.051 0.000 0.243 61 I C 2.510 178.616 176.117 -0.019 0.000 1.085 61 I CA 4.021 65.297 61.300 -0.040 0.000 1.347 61 I CB -0.155 37.833 38.000 -0.021 0.000 1.044 61 I HN 0.308 8.439 8.210 -0.131 0.000 0.408 62 T N -1.175 113.395 114.554 0.026 0.000 2.759 62 T HA -0.330 4.117 4.350 0.162 0.000 0.269 62 T C 1.616 176.378 174.700 0.104 0.000 1.042 62 T CA 3.506 65.663 62.100 0.095 0.000 1.140 62 T CB -0.472 68.444 68.868 0.080 0.000 0.864 62 T HN 0.327 8.571 8.240 0.007 0.000 0.455 63 K N -0.968 119.481 120.400 0.082 0.000 2.515 63 K HA -0.124 4.290 4.320 0.156 0.000 0.196 63 K C 0.869 177.509 176.600 0.067 0.000 1.038 63 K CA 0.677 57.046 56.287 0.137 0.000 0.967 63 K CB -1.123 31.514 32.500 0.229 0.000 0.780 63 K HN -0.562 7.602 8.250 0.065 0.125 0.483 64 T N -1.868 112.621 114.554 -0.108 0.000 2.833 64 T HA -0.207 4.036 4.350 -0.179 0.000 0.269 64 T C 0.682 175.213 174.700 -0.281 0.000 1.054 64 T CA 2.726 64.668 62.100 -0.264 0.000 1.135 64 T CB 0.199 68.824 68.868 -0.404 0.000 0.869 64 T HN -0.491 7.499 8.240 -0.123 0.176 0.466 65 H N 1.332 120.413 119.070 0.019 0.000 2.970 65 H HA 0.035 4.587 4.556 -0.007 0.000 0.226 65 H C -0.916 174.433 175.328 0.034 0.000 1.909 65 H CA 0.022 56.078 56.048 0.013 0.000 1.388 65 H CB -2.244 27.526 29.762 0.013 0.000 1.773 65 H HN -0.644 7.492 8.280 -0.210 0.018 0.559 66 K N 1.886 122.332 120.400 0.077 0.000 2.695 66 K HA 0.118 4.494 4.320 0.094 0.000 0.255 66 K C -1.077 175.522 176.600 -0.001 0.000 1.016 66 K CA -0.469 55.868 56.287 0.084 0.000 0.928 66 K CB 2.164 34.773 32.500 0.181 0.000 1.235 66 K HN -0.010 8.162 8.250 -0.007 0.074 0.467 67 V N 3.276 123.191 119.914 0.003 0.000 3.139 67 V HA -0.136 3.939 4.120 -0.074 0.000 0.307 67 V C 0.098 176.175 176.094 -0.029 0.000 1.095 67 V CA 0.255 62.536 62.300 -0.031 0.000 1.160 67 V CB 0.744 32.563 31.823 -0.006 0.000 1.003 67 V HN 0.013 8.222 8.190 0.032 0.000 0.489 68 V N 5.119 125.002 119.914 -0.052 0.000 2.629 68 V HA 0.166 4.298 4.120 0.020 0.000 0.263 68 V C -0.704 175.389 176.094 -0.000 0.000 0.959 68 V CA -0.889 61.400 62.300 -0.019 0.000 0.869 68 V CB 0.166 31.963 31.823 -0.043 0.000 1.060 68 V HN 0.050 8.197 8.190 -0.071 0.000 0.474 69 G N 7.513 116.322 108.800 0.016 0.000 2.370 69 G HA2 -0.315 3.657 3.960 0.020 0.000 0.295 69 G HA3 -0.315 3.658 3.960 0.023 0.000 0.295 69 G C -0.145 174.760 174.900 0.009 0.000 1.045 69 G CA 0.025 45.135 45.100 0.018 0.000 1.199 69 G HN 0.327 8.631 8.290 0.022 0.000 0.513 70 Q N -3.016 116.787 119.800 0.006 0.000 2.406 70 Q HA -0.360 3.983 4.340 0.006 0.000 0.236 70 Q C -1.327 174.677 176.000 0.007 0.000 0.799 70 Q CA 1.225 57.032 55.803 0.007 0.000 1.286 70 Q CB -1.007 27.737 28.738 0.010 0.000 1.615 70 Q HN 0.468 8.743 8.270 0.008 0.000 0.621 71 N N -1.611 117.085 118.700 -0.008 0.000 2.707 71 N HA 0.201 4.945 4.740 0.007 0.000 0.249 71 N C -1.754 173.716 175.510 -0.066 0.000 1.299 71 N CA -0.142 52.901 53.050 -0.011 0.000 0.769 71 N CB 1.438 39.934 38.487 0.014 0.000 1.236 71 N HN -0.620 7.693 8.380 -0.016 0.057 0.524 72 E N 0.677 120.835 120.200 -0.071 0.000 2.463 72 E HA -0.209 4.068 4.350 -0.121 0.000 0.248 72 E C -0.210 176.293 176.600 -0.162 0.000 1.106 72 E CA 0.305 56.641 56.400 -0.108 0.000 0.946 72 E CB -0.848 28.811 29.700 -0.068 0.000 0.971 72 E HN -0.174 8.160 8.360 -0.044 0.000 0.478 73 I N -1.510 118.913 120.570 -0.246 0.000 2.696 73 I HA -0.008 4.128 4.170 -0.236 -0.107 0.284 73 I C -0.512 175.460 176.117 -0.242 0.000 1.129 73 I CA -0.883 60.240 61.300 -0.294 0.000 1.410 73 I CB 0.992 38.671 38.000 -0.535 0.000 1.399 73 I HN -0.361 7.681 8.210 -0.280 0.000 0.579 74 I N 4.553 125.008 120.570 -0.192 0.000 2.382 74 I HA 0.420 4.480 4.170 -0.184 0.000 0.286 74 I C -0.855 175.194 176.117 -0.114 0.000 1.002 74 I CA -1.077 60.129 61.300 -0.157 0.000 1.135 74 I CB 1.797 39.718 38.000 -0.132 0.000 1.288 74 I HN 0.043 8.147 8.210 -0.177 0.000 0.448 75 V N 8.969 128.812 119.914 -0.119 0.000 2.435 75 V HA 0.664 4.940 4.120 -0.028 -0.173 0.290 75 V C -0.182 175.869 176.094 -0.073 0.000 1.030 75 V CA -1.650 60.612 62.300 -0.064 0.000 0.881 75 V CB 0.983 32.783 31.823 -0.038 0.000 0.983 75 V HN 0.438 8.528 8.190 -0.167 0.000 0.445 76 S N 5.689 121.351 115.700 -0.063 0.000 2.688 76 S HA 0.348 4.787 4.470 -0.051 0.000 0.275 76 S C -2.043 172.515 174.600 -0.070 0.000 1.175 76 S CA -0.845 57.298 58.200 -0.096 0.000 0.818 76 S CB 2.875 65.953 63.200 -0.203 0.000 1.157 76 S HN 0.426 8.712 8.310 -0.040 0.000 0.482 77 H N -0.456 118.611 119.070 -0.005 0.000 2.871 77 H HA -0.054 4.616 4.556 -0.001 -0.115 0.377 77 H C -0.245 175.092 175.328 0.015 0.000 1.307 77 H CA 0.456 56.506 56.048 0.002 0.000 1.449 77 H CB 0.310 30.071 29.762 -0.001 0.000 1.452 77 H HN 0.166 8.451 8.280 0.008 0.000 0.619 78 L N 0.290 121.609 121.223 0.160 0.000 2.417 78 L HA 0.174 4.527 4.340 0.022 0.000 0.268 78 L C -0.456 176.518 176.870 0.174 0.000 1.158 78 L CA -0.296 54.604 54.840 0.100 0.000 0.819 78 L CB 1.262 43.382 42.059 0.102 0.000 1.112 78 L HN 0.149 8.509 8.230 0.217 0.000 0.458 79 T N 2.120 116.717 114.554 0.071 0.000 2.952 79 T HA 0.132 4.587 4.350 0.175 0.000 0.286 79 T C 0.639 175.385 174.700 0.077 0.000 1.024 79 T CA -2.187 59.966 62.100 0.089 0.000 1.029 79 T CB 1.054 69.932 68.868 0.017 0.000 1.094 79 T HN -0.041 8.211 8.240 0.020 0.000 0.515 80 E N 3.179 123.428 120.200 0.081 0.000 2.533 80 E HA -0.181 4.234 4.350 0.108 0.000 0.203 80 E C -0.391 176.255 176.600 0.077 0.000 1.101 80 E CA 1.731 58.183 56.400 0.087 0.000 0.894 80 E CB -1.913 27.835 29.700 0.079 0.000 0.843 80 E HN 0.491 8.902 8.360 0.085 0.000 0.552 81 C N -0.807 118.520 119.300 0.046 0.000 2.526 81 C HA -0.081 4.393 4.460 0.024 0.000 0.286 81 C C -1.077 173.942 174.990 0.047 0.000 1.416 81 C CA 0.786 59.818 59.018 0.023 0.000 1.671 81 C CB -1.381 26.341 27.740 -0.030 0.000 1.650 81 C HN -0.641 7.483 8.230 0.034 0.126 0.590 82 T N 4.045 118.659 114.554 0.101 0.000 2.727 82 T HA 0.330 4.922 4.350 0.124 -0.168 0.298 82 T C -0.120 174.697 174.700 0.195 0.000 0.942 82 T CA 1.247 63.442 62.100 0.159 0.000 0.997 82 T CB 0.248 69.238 68.868 0.204 0.000 0.917 82 T HN -0.529 7.664 8.240 0.116 0.117 0.487 83 L N 3.890 125.182 121.223 0.115 0.000 2.439 83 L HA 0.655 5.190 4.340 -0.030 -0.213 0.269 83 L C -0.793 176.160 176.870 0.138 0.000 1.179 83 L CA -0.660 54.198 54.840 0.030 0.000 0.828 83 L CB 0.650 42.675 42.059 -0.057 0.000 1.106 83 L HN 0.884 9.175 8.230 0.101 0.000 0.467 84 W N -3.660 117.585 121.300 -0.091 0.000 3.274 84 W HA 0.687 5.303 4.660 -0.265 -0.115 0.327 84 W C -2.545 173.782 176.519 -0.320 0.000 1.172 84 W CA -2.486 54.735 57.345 -0.208 0.000 1.217 84 W CB 2.152 31.560 29.460 -0.088 0.000 1.376 84 W HN 0.547 8.407 8.180 -0.533 0.000 0.507 85 M N 2.545 121.862 119.600 -0.471 0.000 2.367 85 M HA 0.407 4.680 4.480 -0.583 -0.143 0.339 85 M C -0.655 175.374 176.300 -0.451 0.000 1.177 85 M CA 0.203 55.111 55.300 -0.654 0.000 1.068 85 M CB 2.667 34.616 32.600 -1.085 0.000 1.602 85 M HN 0.589 8.586 8.290 -0.488 0.000 0.457 86 T N 2.772 117.170 114.554 -0.261 0.000 3.221 86 T HA 0.235 4.661 4.350 0.125 0.000 0.250 86 T C 1.876 176.710 174.700 0.224 0.000 0.988 86 T CA 0.526 62.553 62.100 -0.122 0.000 1.163 86 T CB 0.704 69.239 68.868 -0.554 0.000 1.098 86 T HN 0.598 8.648 8.240 -0.316 0.000 0.422 87 N N 2.664 121.437 118.700 0.121 0.000 2.471 87 N HA -0.053 4.871 4.740 0.307 0.000 0.205 87 N C -1.179 174.461 175.510 0.216 0.000 1.251 87 N CA 0.099 53.298 53.050 0.249 0.000 0.843 87 N CB 0.168 38.800 38.487 0.242 0.000 1.044 87 N HN -0.172 8.182 8.380 -0.043 0.000 0.461 88 F N -0.069 119.833 119.950 -0.081 0.000 2.432 88 F HA 0.382 4.779 4.527 -0.217 0.000 0.329 88 F C -2.496 173.214 175.800 -0.150 0.000 1.076 88 F CA -4.564 53.319 58.000 -0.194 0.000 1.018 88 F CB -0.727 38.075 39.000 -0.331 0.000 1.201 88 F HN -0.560 8.052 8.300 0.706 0.111 0.489 89 P HA 0.314 4.467 4.420 -0.445 0.000 0.276 89 P C -0.951 175.966 177.300 -0.638 0.000 1.244 89 P CA -1.930 60.883 63.100 -0.480 0.000 0.801 89 P CB -0.930 30.632 31.700 -0.231 0.000 1.006 90 P HA -0.051 4.110 4.420 -0.431 0.000 0.230 90 P C 0.123 177.353 177.300 -0.117 0.000 1.158 90 P CA 1.445 64.365 63.100 -0.299 0.000 0.769 90 P CB 0.343 31.944 31.700 -0.166 0.000 0.807 91 S N -3.437 112.225 115.700 -0.064 0.000 2.547 91 S HA -0.165 4.298 4.470 -0.013 0.000 0.235 91 S C 0.265 174.897 174.600 0.054 0.000 0.980 91 S CA 0.261 58.463 58.200 0.002 0.000 0.941 91 S CB -0.213 62.986 63.200 -0.003 0.000 0.763 91 S HN -0.407 7.791 8.310 -0.104 0.050 0.532 92 Y N 2.268 122.549 120.300 -0.032 0.000 2.601 92 Y HA -0.102 4.500 4.550 0.088 0.000 0.350 92 Y C 0.056 176.020 175.900 0.107 0.000 1.230 92 Y CA 0.534 58.696 58.100 0.104 0.000 1.733 92 Y CB -1.941 36.720 38.460 0.335 0.000 1.497 92 Y HN -0.825 7.503 8.280 0.201 0.073 0.472 93 T N 0.218 114.792 114.554 0.033 0.000 2.899 93 T HA 0.093 4.486 4.350 0.072 0.000 0.295 93 T C 1.007 175.737 174.700 0.049 0.000 1.033 93 T CA -1.263 60.860 62.100 0.039 0.000 1.084 93 T CB 1.964 70.828 68.868 -0.006 0.000 0.979 93 T HN -0.468 7.713 8.240 -0.079 0.012 0.532 94 Q N 3.822 123.661 119.800 0.065 0.000 2.096 94 Q HA -0.411 3.986 4.340 0.094 0.000 0.204 94 Q C 2.019 178.042 176.000 0.039 0.000 0.982 94 Q CA 4.492 60.335 55.803 0.067 0.000 0.850 94 Q CB -0.069 28.708 28.738 0.064 0.000 0.901 94 Q HN 0.721 9.032 8.270 0.068 0.000 0.422 95 R N -3.516 116.995 120.500 0.018 0.000 2.112 95 R HA -0.356 3.990 4.340 0.011 0.000 0.242 95 R C 1.783 178.071 176.300 -0.020 0.000 1.137 95 R CA 2.819 58.920 56.100 0.002 0.000 0.944 95 R CB -1.331 28.965 30.300 -0.005 0.000 0.857 95 R HN 0.281 8.563 8.270 0.020 0.000 0.435 96 N N -1.016 117.649 118.700 -0.059 0.000 2.137 96 N HA -0.228 4.443 4.740 -0.114 0.000 0.190 96 N C 1.784 177.237 175.510 -0.096 0.000 1.017 96 N CA 2.981 55.953 53.050 -0.130 0.000 0.859 96 N CB 0.140 38.461 38.487 -0.277 0.000 1.002 96 N HN -0.328 8.016 8.380 -0.060 0.000 0.428 97 I N -1.163 119.395 120.570 -0.020 0.000 2.286 97 I HA -0.370 3.839 4.170 0.064 0.000 0.245 97 I C 1.110 177.250 176.117 0.038 0.000 1.104 97 I CA 3.755 65.085 61.300 0.050 0.000 1.397 97 I CB -0.299 37.767 38.000 0.109 0.000 1.072 97 I HN -0.582 7.511 8.210 -0.001 0.117 0.417 98 R N -0.093 120.424 120.500 0.029 0.000 2.120 98 R HA -0.368 3.995 4.340 0.038 0.000 0.234 98 R C 2.379 178.691 176.300 0.019 0.000 1.123 98 R CA 3.328 59.445 56.100 0.029 0.000 0.975 98 R CB -0.772 29.545 30.300 0.029 0.000 0.866 98 R HN -0.568 7.629 8.270 0.024 0.087 0.446 99 D N 0.481 120.884 120.400 0.004 0.000 2.084 99 D HA -0.196 4.447 4.640 0.005 0.000 0.196 99 D C 2.378 178.684 176.300 0.010 0.000 0.985 99 D CA 3.415 57.415 54.000 -0.001 0.000 0.826 99 D CB -0.157 40.630 40.800 -0.020 0.000 0.978 99 D HN -0.444 7.915 8.370 -0.006 0.008 0.456 100 L N -1.387 119.843 121.223 0.011 0.000 2.083 100 L HA -0.214 4.145 4.340 0.031 0.000 0.209 100 L C 2.487 179.385 176.870 0.048 0.000 1.083 100 L CA 3.059 57.921 54.840 0.036 0.000 0.752 100 L CB -0.316 41.783 42.059 0.066 0.000 0.899 100 L HN -0.082 8.086 8.230 -0.004 0.060 0.433 101 L N -5.893 115.358 121.223 0.047 0.000 2.217 101 L HA -0.127 4.242 4.340 0.049 0.000 0.211 101 L C 1.663 178.556 176.870 0.039 0.000 1.107 101 L CA 3.004 57.871 54.840 0.045 0.000 0.783 101 L CB -1.282 40.805 42.059 0.046 0.000 0.919 101 L HN 0.372 8.628 8.230 0.044 0.000 0.442 102 Q N -0.149 119.671 119.800 0.033 0.000 2.172 102 Q HA -0.315 4.139 4.340 0.029 -0.096 0.200 102 Q C 2.606 178.622 176.000 0.028 0.000 0.964 102 Q CA 3.020 58.840 55.803 0.028 0.000 0.855 102 Q CB -0.193 28.559 28.738 0.023 0.000 0.918 102 Q HN -0.346 7.802 8.270 0.030 0.140 0.444 103 D N -0.303 120.115 120.400 0.029 0.000 2.183 103 D HA -0.193 4.463 4.640 0.025 0.000 0.203 103 D C 1.248 177.572 176.300 0.040 0.000 0.969 103 D CA 2.720 56.739 54.000 0.031 0.000 0.842 103 D CB 0.286 41.104 40.800 0.031 0.000 0.957 103 D HN -0.093 8.219 8.370 0.029 0.075 0.484 104 I N -2.833 117.767 120.570 0.049 0.000 3.039 104 I HA -0.043 4.167 4.170 0.068 0.000 0.270 104 I C 0.585 176.734 176.117 0.053 0.000 1.150 104 I CA 1.274 62.612 61.300 0.064 0.000 1.448 104 I CB 1.578 39.627 38.000 0.083 0.000 1.197 104 I HN -0.474 7.764 8.210 0.048 0.000 0.450 105 N N -1.443 117.284 118.700 0.045 0.000 2.429 105 N HA -0.103 4.658 4.740 0.035 0.000 0.220 105 N C -0.113 175.415 175.510 0.029 0.000 1.024 105 N CA 2.849 55.921 53.050 0.037 0.000 1.105 105 N CB 2.014 40.524 38.487 0.038 0.000 1.376 105 N HN -0.240 8.058 8.380 0.044 0.108 0.565 106 V N -5.012 114.920 119.914 0.030 0.000 0.876 106 V HA -0.192 4.063 4.120 0.025 -0.119 0.109 106 V C -1.983 174.130 176.094 0.032 0.000 2.715 106 V CA 1.049 63.365 62.300 0.028 0.000 3.767 106 V CB 1.307 33.144 31.823 0.024 0.000 1.060 106 V HN 0.009 8.220 8.190 0.034 0.000 1.115 107 V N 0.740 120.676 119.914 0.037 0.000 2.735 107 V HA 0.237 4.384 4.120 0.044 0.000 0.310 107 V C -2.526 173.594 176.094 0.044 0.000 1.061 107 V CA -2.010 60.317 62.300 0.044 0.000 0.913 107 V CB 2.602 34.457 31.823 0.052 0.000 1.005 107 V HN -0.255 7.956 8.190 0.036 0.000 0.428 108 A N 5.115 127.964 122.820 0.049 0.000 2.435 108 A HA 0.261 4.602 4.320 0.036 0.000 0.296 108 A C -2.293 175.324 177.584 0.056 0.000 1.147 108 A CA -1.229 50.836 52.037 0.046 0.000 0.775 108 A CB 3.039 22.069 19.000 0.049 0.000 1.340 108 A HN 0.029 8.211 8.150 0.054 0.000 0.427 109 L N -2.784 118.466 121.223 0.044 0.000 2.276 109 L HA 0.377 4.768 4.340 0.085 0.000 0.194 109 L C -0.729 176.184 176.870 0.071 0.000 1.099 109 L CA 1.013 55.884 54.840 0.051 0.000 0.800 109 L CB 1.886 43.933 42.059 -0.021 0.000 0.994 109 L HN 0.389 8.542 8.230 0.034 0.098 0.475 110 S N -5.930 109.813 115.700 0.072 0.000 2.615 110 S HA 0.300 4.825 4.470 0.092 0.000 0.269 110 S C -2.074 172.587 174.600 0.101 0.000 1.161 110 S CA -0.162 58.094 58.200 0.094 0.000 0.817 110 S CB 3.489 66.756 63.200 0.111 0.000 1.131 110 S HN -0.370 7.977 8.310 0.061 0.000 0.467 111 I N 0.289 120.927 120.570 0.113 0.000 2.563 111 I HA 0.129 4.364 4.170 0.107 0.000 0.285 111 I C -1.923 174.253 176.117 0.099 0.000 1.123 111 I CA -0.111 61.252 61.300 0.104 0.000 1.059 111 I CB 1.940 39.992 38.000 0.086 0.000 1.229 111 I HN 0.561 8.847 8.210 0.127 0.000 0.442 112 R N 6.290 126.855 120.500 0.109 0.000 2.387 112 R HA 0.421 4.747 4.340 -0.023 0.000 0.314 112 R C -1.975 174.404 176.300 0.130 0.000 0.958 112 R CA -1.976 54.165 56.100 0.069 0.000 0.846 112 R CB 2.665 33.011 30.300 0.075 0.000 1.147 112 R HN 0.750 9.106 8.270 0.143 0.000 0.447 113 L N 4.647 125.929 121.223 0.099 0.000 2.375 113 L HA 0.272 4.715 4.340 0.172 0.000 0.268 113 L C -1.434 175.524 176.870 0.147 0.000 1.058 113 L CA -2.733 52.192 54.840 0.142 0.000 0.803 113 L CB 0.906 43.041 42.059 0.127 0.000 1.212 113 L HN 0.201 8.454 8.230 0.039 0.000 0.451 114 P HA 0.128 4.642 4.420 0.156 0.000 0.274 114 P C -1.135 176.210 177.300 0.076 0.000 1.237 114 P CA -0.472 62.714 63.100 0.143 0.000 0.793 114 P CB 0.736 32.524 31.700 0.147 0.000 0.977 115 S N 0.175 115.897 115.700 0.037 0.000 2.381 115 S HA 0.265 4.741 4.470 0.011 0.000 0.193 115 S C -0.688 173.896 174.600 -0.027 0.000 1.287 115 S CA -0.404 57.799 58.200 0.005 0.000 1.199 115 S CB 1.607 64.806 63.200 -0.001 0.000 1.214 115 S HN 0.033 8.364 8.310 0.035 0.000 0.444 116 L N 2.920 124.119 121.223 -0.040 0.000 2.208 116 L HA 0.186 4.488 4.340 -0.065 0.000 0.196 116 L C 0.749 177.540 176.870 -0.132 0.000 1.130 116 L CA 1.269 56.067 54.840 -0.070 0.000 0.791 116 L CB 0.471 42.495 42.059 -0.059 0.000 0.969 116 L HN 0.515 8.730 8.230 -0.023 0.000 0.468 117 R N -3.211 117.190 120.500 -0.165 0.000 1.933 117 R HA 0.069 4.126 4.340 -0.471 0.000 0.167 117 R C 1.446 177.441 176.300 -0.508 0.000 1.823 117 R CA 0.747 56.613 56.100 -0.390 0.000 1.418 117 R CB 1.286 31.429 30.300 -0.263 0.000 1.174 117 R HN -0.559 7.657 8.270 -0.090 0.000 0.476 118 F N -3.327 116.619 119.950 -0.008 0.000 2.362 118 F HA 0.078 4.603 4.527 -0.003 0.000 0.264 118 F C 0.030 175.826 175.800 -0.007 0.000 0.905 118 F CA 0.825 58.821 58.000 -0.007 0.000 1.142 118 F CB 0.796 39.790 39.000 -0.009 0.000 1.250 118 F HN 0.328 8.684 8.300 0.093 0.000 0.771 119 N N -6.221 112.601 118.700 0.203 0.000 2.056 119 N HA -0.005 4.775 4.740 0.067 0.000 0.291 119 N C 0.064 175.605 175.510 0.051 0.000 1.096 119 N CA 0.332 53.436 53.050 0.090 0.000 0.725 119 N CB 0.088 38.613 38.487 0.063 0.000 1.802 119 N HN 0.030 8.572 8.380 0.269 0.000 0.682 120 T N 1.869 116.468 114.554 0.074 0.000 3.535 120 T HA 0.157 4.503 4.350 -0.007 0.000 0.238 120 T C -0.042 174.672 174.700 0.024 0.000 0.909 120 T CA 0.985 63.103 62.100 0.030 0.000 0.928 120 T CB -1.068 67.820 68.868 0.033 0.000 1.134 120 T HN 0.174 8.486 8.240 0.121 0.000 0.627 121 S N 1.384 117.088 115.700 0.008 0.000 2.511 121 S HA 0.053 4.525 4.470 0.004 0.000 0.214 121 S C -0.511 174.068 174.600 -0.035 0.000 0.997 121 S CA -0.087 58.108 58.200 -0.009 0.000 0.908 121 S CB 0.753 63.942 63.200 -0.018 0.000 0.803 121 S HN -0.150 8.057 8.310 0.005 0.106 0.504 122 R N -0.786 119.691 120.500 -0.038 0.000 3.387 122 R HA -0.461 3.852 4.340 -0.045 0.000 0.254 122 R C -0.664 175.609 176.300 -0.045 0.000 1.006 122 R CA 0.960 57.048 56.100 -0.021 0.000 0.677 122 R CB -1.457 28.849 30.300 0.011 0.000 1.063 122 R HN 0.009 8.253 8.270 -0.045 0.000 0.453 123 R N -3.091 117.342 120.500 -0.111 0.000 2.611 123 R HA -0.054 3.776 4.340 -0.850 0.000 0.243 123 R C -1.486 174.787 176.300 -0.045 0.000 1.260 123 R CA -0.282 55.599 56.100 -0.365 0.000 1.095 123 R CB 1.338 31.512 30.300 -0.211 0.000 1.259 123 R HN -0.217 8.017 8.270 -0.044 0.010 0.575 124 F N -3.652 116.409 119.950 0.185 0.000 2.557 124 F HA 0.356 5.060 4.527 0.201 -0.056 0.336 124 F C -0.519 175.029 175.800 -0.420 0.000 1.058 124 F CA -3.033 54.972 58.000 0.009 0.000 0.988 124 F CB 1.826 40.844 39.000 0.030 0.000 1.275 124 F HN -0.249 7.906 8.300 -0.241 0.000 0.488 125 A N -1.726 120.682 122.820 -0.686 0.000 2.454 125 A HA 0.300 4.311 4.320 -0.516 0.000 0.302 125 A C -2.734 174.367 177.584 -0.806 0.000 1.079 125 A CA -0.622 50.987 52.037 -0.713 0.000 0.731 125 A CB 3.535 22.296 19.000 -0.398 0.000 1.299 125 A HN 0.620 8.389 8.150 -0.635 0.000 0.413 126 Y N -2.730 117.612 120.300 0.069 0.000 2.396 126 Y HA 0.563 5.381 4.550 0.195 -0.151 0.332 126 Y C -1.777 174.171 175.900 0.080 0.000 1.034 126 Y CA -1.432 56.737 58.100 0.116 0.000 1.057 126 Y CB 2.803 41.319 38.460 0.094 0.000 1.220 126 Y HN 0.382 8.714 8.280 0.087 0.000 0.440 127 I N 2.094 122.783 120.570 0.197 0.000 2.656 127 I HA 0.314 4.675 4.170 0.131 -0.113 0.292 127 I C -2.000 174.186 176.117 0.115 0.000 1.144 127 I CA -0.733 60.642 61.300 0.126 0.000 1.038 127 I CB 4.318 42.363 38.000 0.074 0.000 1.244 127 I HN 1.107 9.444 8.210 0.212 0.000 0.420 128 D N 5.778 126.232 120.400 0.091 0.000 2.256 128 D HA 0.613 5.436 4.640 0.063 -0.146 0.246 128 D C -0.790 175.526 176.300 0.027 0.000 1.042 128 D CA -1.067 52.968 54.000 0.058 0.000 0.841 128 D CB 2.820 43.647 40.800 0.046 0.000 1.223 128 D HN 0.529 8.838 8.370 0.089 0.114 0.470 129 V N -2.243 117.671 119.914 -0.000 0.000 2.841 129 V HA 0.530 4.735 4.120 -0.009 -0.090 0.310 129 V C -1.367 174.689 176.094 -0.064 0.000 1.090 129 V CA -2.426 59.866 62.300 -0.015 0.000 0.930 129 V CB 3.435 35.265 31.823 0.011 0.000 1.014 129 V HN 0.272 8.461 8.190 -0.001 0.000 0.425 130 T N 2.451 116.954 114.554 -0.085 0.000 2.881 130 T HA -0.197 4.026 4.350 -0.211 0.000 0.270 130 T C 1.452 176.130 174.700 -0.035 0.000 1.068 130 T CA 2.766 64.799 62.100 -0.110 0.000 1.131 130 T CB -0.330 68.508 68.868 -0.049 0.000 0.871 130 T HN 0.527 8.739 8.240 -0.047 0.000 0.479 131 S N 2.029 117.726 115.700 -0.005 0.000 2.723 131 S HA -0.172 4.310 4.470 0.020 0.000 0.231 131 S C 0.058 174.667 174.600 0.015 0.000 0.967 131 S CA 0.759 58.968 58.200 0.014 0.000 0.958 131 S CB -0.969 62.245 63.200 0.024 0.000 0.778 131 S HN 0.379 8.663 8.310 -0.002 0.025 0.537 132 K N 0.687 121.089 120.400 0.005 0.000 2.228 132 K HA -0.405 3.922 4.320 0.013 0.000 0.205 132 K C 1.465 178.078 176.600 0.022 0.000 1.045 132 K CA 2.878 59.171 56.287 0.010 0.000 0.931 132 K CB -0.653 31.847 32.500 -0.001 0.000 0.727 132 K HN -0.199 7.899 8.250 -0.010 0.146 0.458 133 E N -0.455 119.759 120.200 0.023 0.000 2.031 133 E HA -0.322 4.045 4.350 0.028 0.000 0.193 133 E C 2.199 178.824 176.600 0.042 0.000 0.994 133 E CA 2.895 59.311 56.400 0.027 0.000 0.800 133 E CB -0.491 29.220 29.700 0.020 0.000 0.752 133 E HN 0.092 8.432 8.360 0.018 0.031 0.447 134 D N -1.165 119.261 120.400 0.042 0.000 2.224 134 D HA -0.092 4.588 4.640 0.067 0.000 0.205 134 D C 1.848 178.220 176.300 0.120 0.000 0.965 134 D CA 2.576 56.618 54.000 0.069 0.000 0.852 134 D CB -0.003 40.821 40.800 0.040 0.000 0.947 134 D HN -0.571 7.818 8.370 0.031 0.000 0.494 135 A N 0.603 123.466 122.820 0.071 0.000 1.972 135 A HA -0.357 3.997 4.320 0.056 0.000 0.219 135 A C 1.727 179.335 177.584 0.040 0.000 1.169 135 A CA 2.969 55.036 52.037 0.050 0.000 0.635 135 A CB -0.538 18.475 19.000 0.022 0.000 0.810 135 A HN -0.180 7.892 8.150 0.050 0.108 0.446 136 R N -2.604 117.927 120.500 0.052 0.000 2.120 136 R HA -0.345 3.999 4.340 0.006 0.000 0.234 136 R C 2.202 178.537 176.300 0.059 0.000 1.123 136 R CA 3.162 59.286 56.100 0.040 0.000 0.975 136 R CB -0.199 30.128 30.300 0.046 0.000 0.866 136 R HN -0.331 7.958 8.270 0.057 0.014 0.446 137 Y N 0.497 120.785 120.300 -0.021 0.000 2.206 137 Y HA -0.260 4.277 4.550 -0.021 0.000 0.292 137 Y C 1.112 176.996 175.900 -0.027 0.000 1.123 137 Y CA 2.553 60.640 58.100 -0.020 0.000 1.142 137 Y CB 0.369 38.821 38.460 -0.013 0.000 1.006 137 Y HN -0.714 7.587 8.280 0.233 0.119 0.518 138 C N -0.376 118.909 119.300 -0.026 0.000 2.413 138 C HA -0.553 3.768 4.460 -0.232 0.000 0.276 138 C C 1.716 176.594 174.990 -0.186 0.000 1.248 138 C CA 4.420 63.367 59.018 -0.118 0.000 1.742 138 C CB -0.238 27.521 27.740 0.032 0.000 2.017 138 C HN -0.000 8.361 8.230 0.218 0.000 0.481 139 V N 0.863 120.690 119.914 -0.144 0.000 2.252 139 V HA -0.663 3.352 4.120 -0.175 0.000 0.249 139 V C 0.804 176.783 176.094 -0.192 0.000 1.056 139 V CA 4.561 66.762 62.300 -0.165 0.000 1.022 139 V CB -0.052 31.683 31.823 -0.147 0.000 0.641 139 V HN 0.396 8.534 8.190 -0.088 0.000 0.445 140 E N -1.303 118.776 120.200 -0.201 0.000 2.070 140 E HA -0.422 3.835 4.350 -0.154 0.000 0.197 140 E C 1.973 178.436 176.600 -0.227 0.000 1.004 140 E CA 2.917 59.198 56.400 -0.198 0.000 0.805 140 E CB -0.459 29.125 29.700 -0.193 0.000 0.744 140 E HN -0.500 7.755 8.360 -0.176 0.000 0.451 141 K N -2.356 117.850 120.400 -0.323 0.000 1.991 141 K HA -0.243 3.939 4.320 -0.230 0.000 0.212 141 K C 2.861 179.357 176.600 -0.174 0.000 1.049 141 K CA 2.604 58.728 56.287 -0.271 0.000 0.932 141 K CB 0.009 32.292 32.500 -0.361 0.000 0.717 141 K HN -0.677 7.312 8.250 -0.436 0.000 0.441 142 L N -1.353 119.768 121.223 -0.169 0.000 2.275 142 L HA -0.239 4.038 4.340 -0.104 0.000 0.215 142 L C 2.364 179.147 176.870 -0.145 0.000 1.119 142 L CA 2.092 56.851 54.840 -0.136 0.000 0.790 142 L CB -0.262 41.714 42.059 -0.138 0.000 0.919 142 L HN 0.097 8.210 8.230 -0.196 0.000 0.443 143 N N -2.185 116.419 118.700 -0.161 0.000 2.520 143 N HA -0.195 4.435 4.740 -0.184 0.000 0.185 143 N C -0.082 175.355 175.510 -0.122 0.000 1.068 143 N CA 1.970 54.924 53.050 -0.159 0.000 0.911 143 N CB 0.689 39.079 38.487 -0.161 0.000 0.961 143 N HN 0.201 8.360 8.380 -0.173 0.117 0.446 144 G N -3.093 105.645 108.800 -0.104 0.000 5.252 144 G HA2 0.110 4.026 3.960 -0.074 0.000 0.214 144 G HA3 0.110 4.023 3.960 -0.078 0.000 0.214 144 G C -2.146 172.715 174.900 -0.065 0.000 0.817 144 G CA -0.395 44.657 45.100 -0.080 0.000 0.715 144 G HN -0.671 7.477 8.290 -0.113 0.074 0.480 145 L N -0.849 120.337 121.223 -0.060 0.000 2.436 145 L HA 0.192 4.513 4.340 -0.031 0.000 0.265 145 L C -1.591 175.272 176.870 -0.011 0.000 1.168 145 L CA -0.008 54.812 54.840 -0.033 0.000 0.815 145 L CB 1.456 43.496 42.059 -0.031 0.000 1.109 145 L HN -0.813 7.375 8.230 -0.070 0.000 0.462 146 K N 6.086 126.489 120.400 0.006 0.000 2.292 146 K HA 0.738 5.280 4.320 0.032 -0.203 0.257 146 K C -0.922 175.704 176.600 0.044 0.000 0.940 146 K CA -0.889 55.413 56.287 0.025 0.000 0.811 146 K CB 1.471 33.980 32.500 0.015 0.000 1.120 146 K HN 0.124 8.379 8.250 0.007 0.000 0.428 147 I N 4.526 125.138 120.570 0.070 0.000 2.500 147 I HA 0.207 4.413 4.170 0.059 0.000 0.286 147 I C -0.357 175.812 176.117 0.087 0.000 1.063 147 I CA -0.731 60.612 61.300 0.071 0.000 1.062 147 I CB 2.262 40.304 38.000 0.071 0.000 1.223 147 I HN 0.618 8.884 8.210 0.094 0.000 0.435 148 E N 5.743 125.982 120.200 0.065 0.000 2.539 148 E HA -0.330 4.049 4.350 0.048 0.000 0.253 148 E C -0.461 176.197 176.600 0.097 0.000 1.145 148 E CA 0.906 57.345 56.400 0.064 0.000 0.738 148 E CB -1.497 28.228 29.700 0.043 0.000 1.308 148 E HN 0.843 9.234 8.360 0.052 0.000 0.409 149 G N -5.859 102.994 108.800 0.090 0.000 2.225 149 G HA2 -0.421 3.564 3.960 0.042 0.000 0.254 149 G HA3 -0.421 3.579 3.960 0.067 0.000 0.254 149 G C -0.790 174.165 174.900 0.092 0.000 0.988 149 G CA 0.049 45.194 45.100 0.074 0.000 0.625 149 G HN -0.106 8.177 8.290 0.074 0.052 0.527 150 Y N 3.046 123.341 120.300 -0.008 0.000 2.442 150 Y HA -0.091 4.452 4.550 -0.012 0.000 0.330 150 Y C -0.723 175.164 175.900 -0.021 0.000 1.129 150 Y CA 0.366 58.458 58.100 -0.013 0.000 1.365 150 Y CB 0.946 39.400 38.460 -0.010 0.000 1.233 150 Y HN -0.276 7.990 8.280 0.275 0.179 0.529 151 T N 5.741 120.273 114.554 -0.037 0.000 2.769 151 T HA 0.170 4.727 4.350 -0.004 -0.210 0.293 151 T C -0.473 174.256 174.700 0.048 0.000 0.931 151 T CA -0.109 61.977 62.100 -0.024 0.000 1.139 151 T CB 0.152 68.965 68.868 -0.091 0.000 0.881 151 T HN 0.155 8.256 8.240 -0.232 0.000 0.532 152 L N 6.057 127.306 121.223 0.044 0.000 2.473 152 L HA -0.026 4.369 4.340 0.091 0.000 0.268 152 L C -0.353 176.480 176.870 -0.062 0.000 1.215 152 L CA 0.236 55.085 54.840 0.015 0.000 0.823 152 L CB 0.561 42.596 42.059 -0.040 0.000 1.099 152 L HN 0.398 8.530 8.230 0.018 0.108 0.483 153 V N 0.335 120.185 119.914 -0.108 0.000 2.668 153 V HA 0.207 4.204 4.120 -0.204 0.000 0.304 153 V C -1.530 174.364 176.094 -0.333 0.000 1.071 153 V CA -0.966 61.209 62.300 -0.207 0.000 0.894 153 V CB 3.208 34.917 31.823 -0.190 0.000 1.008 153 V HN 0.158 8.296 8.190 -0.087 0.000 0.425 154 T N 6.252 120.561 114.554 -0.409 0.000 2.907 154 T HA 0.832 4.917 4.350 -0.709 -0.160 0.290 154 T C -1.238 173.039 174.700 -0.706 0.000 1.066 154 T CA -2.205 59.551 62.100 -0.573 0.000 1.012 154 T CB 2.973 71.600 68.868 -0.401 0.000 1.184 154 T HN 0.186 8.216 8.240 -0.349 0.000 0.522 155 K N 0.282 120.109 120.400 -0.956 0.000 2.495 155 K HA 0.404 4.460 4.320 -0.440 0.000 0.268 155 K C -1.922 174.404 176.600 -0.456 0.000 1.008 155 K CA -1.974 53.888 56.287 -0.708 0.000 0.882 155 K CB 3.978 35.957 32.500 -0.868 0.000 1.443 155 K HN 0.436 8.030 8.250 -1.093 0.000 0.447 156 V N 1.757 121.567 119.914 -0.175 0.000 2.313 156 V HA 0.478 4.809 4.120 0.003 -0.209 0.262 156 V C -0.858 175.281 176.094 0.075 0.000 1.011 156 V CA -0.789 61.495 62.300 -0.027 0.000 0.858 156 V CB -0.555 31.251 31.823 -0.028 0.000 1.104 156 V HN 0.469 8.580 8.190 -0.132 0.000 0.456 157 S N 3.071 118.902 115.700 0.218 0.000 2.661 157 S HA 0.158 4.897 4.470 0.164 -0.171 0.268 157 S C -2.416 172.391 174.600 0.346 0.000 1.162 157 S CA -1.276 57.070 58.200 0.242 0.000 0.817 157 S CB 2.263 65.579 63.200 0.193 0.000 1.141 157 S HN -0.509 8.006 8.310 0.341 0.000 0.477 158 N N 0.219 119.033 118.700 0.189 0.000 2.462 158 N HA 0.307 5.100 4.740 0.088 0.000 0.242 158 N C -1.203 174.296 175.510 -0.019 0.000 1.010 158 N CA -2.838 50.263 53.050 0.085 0.000 0.939 158 N CB 0.276 38.800 38.487 0.062 0.000 1.127 158 N HN 0.300 8.767 8.380 0.145 0.000 0.509 159 P HA 0.078 4.355 4.420 -0.237 0.000 0.261 159 P C -1.555 175.609 177.300 -0.227 0.000 1.650 159 P CA -0.092 62.777 63.100 -0.384 0.000 0.846 159 P CB -1.041 30.018 31.700 -1.069 0.000 1.758 160 L N -7.938 113.213 121.223 -0.120 0.000 3.337 160 L HA 0.417 4.712 4.340 -0.075 0.000 0.313 160 L C -0.525 176.319 176.870 -0.044 0.000 1.071 160 L CA -0.409 54.385 54.840 -0.077 0.000 1.192 160 L CB 0.299 42.313 42.059 -0.075 0.000 1.895 160 L HN -0.167 7.921 8.230 -0.084 0.091 0.596 161 E N 0.000 120.179 120.200 -0.036 0.000 2.725 161 E HA 0.000 4.415 4.350 -0.037 -0.088 0.291 161 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 161 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 161 E HN 0.000 8.337 8.360 -0.038 0.000 0.440