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 2wgn_1_B DATA FIRST_RESID -20 DATA SEQUENCE MGSSHHHHHH SSGLVPRGSH MQKPVVTLDD ADDcSPLKLT QGQELVLTLP DATA SEQUENCE SNPTTGFRWE LRNPAASVLK RLGPEVYSNS EEDSGLVGSG GESTWRFRVA DATA SEQUENCE ASGDDRLELV YRRPWEKDAE PAESFScAIQ VR 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 -20 M HA 0.000 4.482 4.480 0.004 0.000 0.227 -20 M C 0.000 176.299 176.300 -0.001 0.000 1.140 -20 M CA 0.000 55.302 55.300 0.004 0.000 0.988 -20 M CB 0.000 32.607 32.600 0.011 0.000 1.302 -19 G N 2.908 111.702 108.800 -0.010 0.000 3.873 -19 G HA2 0.251 4.196 3.960 -0.025 0.000 0.232 -19 G HA3 0.251 4.204 3.960 -0.012 0.000 0.232 -19 G C -0.890 173.984 174.900 -0.044 0.000 1.097 -19 G CA 0.468 45.555 45.100 -0.021 0.000 0.889 -19 G HN 0.340 8.622 8.290 -0.013 0.000 0.532 -18 S N 2.257 117.925 115.700 -0.054 0.000 2.465 -18 S HA -0.018 4.338 4.470 -0.190 0.000 0.280 -18 S C -0.096 174.475 174.600 -0.048 0.000 1.232 -18 S CA 0.896 59.012 58.200 -0.140 0.000 1.066 -18 S CB 0.277 63.345 63.200 -0.219 0.000 0.929 -18 S HN -0.104 8.188 8.310 -0.029 0.000 0.494 -17 S N 3.947 119.587 115.700 -0.100 0.000 2.511 -17 S HA 0.011 4.533 4.470 0.086 0.000 0.214 -17 S C -0.286 174.340 174.600 0.044 0.000 0.997 -17 S CA 0.146 58.346 58.200 -0.000 0.000 0.908 -17 S CB 0.818 63.987 63.200 -0.053 0.000 0.803 -17 S HN 0.362 8.562 8.310 -0.184 0.000 0.504 -16 H N -1.547 117.395 119.070 -0.214 0.000 1.461 -16 H HA -0.141 4.235 4.556 -0.300 0.000 0.092 -16 H C -0.941 174.116 175.328 -0.451 0.000 1.699 -16 H CA 0.882 56.772 56.048 -0.264 0.000 1.897 -16 H CB -0.320 29.403 29.762 -0.065 0.000 2.252 -16 H HN -0.060 7.973 8.280 -0.412 0.000 0.960 -15 H N -1.536 117.611 119.070 0.128 0.000 2.812 -15 H HA 0.130 4.610 4.556 -0.127 0.000 0.355 -15 H C -0.602 174.705 175.328 -0.035 0.000 1.207 -15 H CA -0.702 55.311 56.048 -0.058 0.000 1.217 -15 H CB 1.544 31.216 29.762 -0.149 0.000 1.874 -15 H HN 0.040 8.466 8.280 0.242 0.000 0.581 -14 H N -2.786 116.258 119.070 -0.044 0.000 1.461 -14 H HA -0.264 4.155 4.556 -0.229 0.000 0.092 -14 H C -1.051 174.029 175.328 -0.413 0.000 1.699 -14 H CA 0.785 56.721 56.048 -0.186 0.000 1.897 -14 H CB 0.130 29.885 29.762 -0.012 0.000 2.252 -14 H HN 0.150 8.206 8.280 -0.373 0.000 0.960 -13 H N -0.226 118.930 119.070 0.142 0.000 2.690 -13 H HA 0.285 4.823 4.556 -0.031 0.000 0.368 -13 H C -0.375 174.917 175.328 -0.060 0.000 1.150 -13 H CA -0.575 55.454 56.048 -0.031 0.000 1.174 -13 H CB 1.178 30.866 29.762 -0.123 0.000 1.684 -13 H HN 0.063 8.459 8.280 0.193 0.000 0.538 -12 H N 1.606 120.724 119.070 0.080 0.000 2.544 -12 H HA 0.156 4.729 4.556 0.028 0.000 0.342 -12 H C -0.621 174.686 175.328 -0.034 0.000 1.185 -12 H CA -1.328 54.736 56.048 0.026 0.000 1.264 -12 H CB 1.044 30.833 29.762 0.044 0.000 1.607 -12 H HN 0.315 8.332 8.280 -0.439 0.000 0.550 -11 H N 0.640 119.808 119.070 0.162 0.000 2.878 -11 H HA 0.128 4.702 4.556 0.030 0.000 0.290 -11 H C -0.366 175.043 175.328 0.135 0.000 1.065 -11 H CA 0.836 56.936 56.048 0.087 0.000 1.477 -11 H CB 0.568 30.367 29.762 0.063 0.000 1.484 -11 H HN 0.246 8.789 8.280 0.439 0.000 0.504 -10 S N 3.745 119.533 115.700 0.146 0.000 2.546 -10 S HA 0.012 4.577 4.470 0.158 0.000 0.282 -10 S C 0.745 175.383 174.600 0.064 0.000 1.074 -10 S CA 0.106 58.386 58.200 0.133 0.000 1.254 -10 S CB 1.062 64.357 63.200 0.159 0.000 1.103 -10 S HN 0.536 8.876 8.310 0.051 0.000 0.589 -9 S N 3.159 118.876 115.700 0.028 0.000 2.441 -9 S HA 0.005 4.482 4.470 0.012 0.000 0.224 -9 S C 1.050 175.666 174.600 0.026 0.000 1.043 -9 S CA 0.659 58.865 58.200 0.010 0.000 0.948 -9 S CB 0.869 64.054 63.200 -0.025 0.000 0.810 -9 S HN -0.065 8.251 8.310 0.010 0.000 0.504 -8 G N 2.903 111.734 108.800 0.053 0.000 2.462 -8 G HA2 -0.205 3.784 3.960 0.049 0.000 0.283 -8 G HA3 -0.205 3.816 3.960 0.102 0.000 0.283 -8 G C -0.159 174.760 174.900 0.031 0.000 1.043 -8 G CA 0.301 45.437 45.100 0.060 0.000 1.300 -8 G HN 0.053 8.382 8.290 0.065 0.000 0.518 -7 L N 0.542 121.782 121.223 0.028 0.000 2.607 -7 L HA 0.164 4.506 4.340 0.003 0.000 0.228 -7 L C -0.025 176.853 176.870 0.012 0.000 1.123 -7 L CA -0.177 54.669 54.840 0.009 0.000 0.890 -7 L CB 0.211 42.267 42.059 -0.006 0.000 1.103 -7 L HN 0.295 8.551 8.230 0.043 0.000 0.468 -6 V N -4.953 114.976 119.914 0.026 0.000 2.630 -6 V HA 0.405 4.530 4.120 0.009 0.000 0.305 -6 V C -2.026 174.066 176.094 -0.003 0.000 1.046 -6 V CA -3.434 58.877 62.300 0.017 0.000 0.934 -6 V CB 0.578 32.423 31.823 0.036 0.000 1.003 -6 V HN -0.721 7.436 8.190 0.045 0.060 0.451 -5 P HA 0.052 4.449 4.420 -0.039 0.000 0.266 -5 P C -0.636 176.626 177.300 -0.063 0.000 1.215 -5 P CA 0.433 63.508 63.100 -0.041 0.000 0.763 -5 P CB 0.342 32.014 31.700 -0.047 0.000 0.806 -4 R N 2.648 123.105 120.500 -0.071 0.000 2.509 -4 R HA 0.147 4.428 4.340 -0.098 0.000 0.297 -4 R C -0.057 176.168 176.300 -0.124 0.000 0.951 -4 R CA -0.242 55.806 56.100 -0.087 0.000 1.103 -4 R CB 0.683 30.952 30.300 -0.052 0.000 1.283 -4 R HN 0.186 8.420 8.270 -0.059 0.000 0.534 -3 G N -0.061 108.661 108.800 -0.130 0.000 4.044 -3 G HA2 0.223 4.135 3.960 -0.081 0.000 0.297 -3 G HA3 0.223 4.101 3.960 -0.136 0.000 0.297 -3 G C -1.083 173.702 174.900 -0.192 0.000 1.101 -3 G CA -0.208 44.810 45.100 -0.136 0.000 0.884 -3 G HN -0.321 7.905 8.290 -0.107 0.000 0.538 -2 S N -1.166 114.340 115.700 -0.322 0.000 2.564 -2 S HA 0.115 4.466 4.470 -0.198 0.000 0.274 -2 S C -1.612 172.692 174.600 -0.493 0.000 1.124 -2 S CA -0.671 57.355 58.200 -0.289 0.000 0.869 -2 S CB 2.664 65.788 63.200 -0.126 0.000 1.105 -2 S HN -0.571 7.465 8.310 -0.348 0.065 0.472 -1 H N 2.005 121.073 119.070 -0.004 0.000 2.689 -1 H HA 0.234 4.788 4.556 -0.003 0.000 0.346 -1 H C -0.704 174.624 175.328 -0.001 0.000 1.037 -1 H CA -0.057 55.989 56.048 -0.003 0.000 1.234 -1 H CB 1.557 31.316 29.762 -0.004 0.000 1.572 -1 H HN 0.276 8.559 8.280 0.005 0.000 0.524 0 M N 2.717 122.379 119.600 0.103 0.000 2.144 0 M HA 0.219 4.731 4.480 0.053 0.000 0.356 0 M C -0.317 176.019 176.300 0.059 0.000 1.217 0 M CA -0.405 54.932 55.300 0.061 0.000 1.087 0 M CB -0.306 32.316 32.600 0.036 0.000 1.609 0 M HN 0.405 8.754 8.290 0.099 0.000 0.467 1 Q N 3.423 123.250 119.800 0.046 0.000 2.225 1 Q HA -0.006 4.352 4.340 0.030 0.000 0.230 1 Q C -0.554 175.462 176.000 0.027 0.000 0.729 1 Q CA 0.476 56.299 55.803 0.033 0.000 0.918 1 Q CB 1.159 29.915 28.738 0.029 0.000 1.262 1 Q HN 0.496 8.792 8.270 0.044 0.000 0.473 2 K N 1.688 122.105 120.400 0.029 0.000 2.095 2 K HA 0.251 4.586 4.320 0.026 0.000 0.252 2 K C -0.735 175.880 176.600 0.026 0.000 0.977 2 K CA -2.719 53.584 56.287 0.028 0.000 0.900 2 K CB -0.677 31.842 32.500 0.032 0.000 1.060 2 K HN -0.371 7.900 8.250 0.034 0.000 0.449 3 P HA -0.138 4.294 4.420 0.019 0.000 0.214 3 P C -0.735 176.579 177.300 0.023 0.000 1.162 3 P CA 1.945 65.058 63.100 0.022 0.000 0.874 3 P CB 0.266 31.978 31.700 0.020 0.000 0.784 4 V N -7.957 111.974 119.914 0.028 0.000 3.219 4 V HA 0.138 4.273 4.120 0.026 0.000 0.214 4 V C 0.596 176.712 176.094 0.037 0.000 1.433 4 V CA -0.106 62.212 62.300 0.030 0.000 1.301 4 V CB 0.872 32.714 31.823 0.032 0.000 1.160 4 V HN -0.656 7.553 8.190 0.031 0.000 0.505 5 V N -0.529 119.412 119.914 0.045 0.000 1.999 5 V HA -0.472 3.919 4.120 0.067 -0.230 0.091 5 V C -2.044 174.087 176.094 0.062 0.000 0.455 5 V CA 1.673 64.006 62.300 0.055 0.000 1.384 5 V CB -0.430 31.419 31.823 0.044 0.000 1.636 5 V HN 0.372 8.589 8.190 0.044 0.000 0.895 6 T N -3.807 110.781 114.554 0.057 0.000 2.830 6 T HA 0.236 4.629 4.350 0.073 0.000 0.322 6 T C -2.013 172.717 174.700 0.050 0.000 1.501 6 T CA -1.083 61.050 62.100 0.054 0.000 1.036 6 T CB 2.376 71.263 68.868 0.031 0.000 1.379 6 T HN -0.716 7.444 8.240 0.051 0.111 0.493 7 L N 1.970 123.218 121.223 0.040 0.000 2.830 7 L HA 0.391 4.762 4.340 0.053 0.000 0.259 7 L C -1.697 175.151 176.870 -0.038 0.000 0.943 7 L CA -0.217 54.650 54.840 0.045 0.000 0.997 7 L CB 2.843 44.962 42.059 0.100 0.000 1.427 7 L HN -0.228 8.022 8.230 0.032 0.000 0.456 8 D N 2.172 122.549 120.400 -0.039 0.000 2.602 8 D HA 0.066 4.503 4.640 -0.339 0.000 0.284 8 D C -1.020 175.265 176.300 -0.024 0.000 1.065 8 D CA 0.562 54.474 54.000 -0.147 0.000 0.923 8 D CB 0.529 41.264 40.800 -0.109 0.000 1.373 8 D HN 0.128 8.505 8.370 0.012 0.000 0.492 9 D N -1.477 118.974 120.400 0.085 0.000 2.443 9 D HA -0.105 4.605 4.640 0.117 0.000 0.239 9 D C -0.680 175.807 176.300 0.312 0.000 1.136 9 D CA 0.007 54.094 54.000 0.145 0.000 0.879 9 D CB 0.297 41.148 40.800 0.084 0.000 1.195 9 D HN -0.347 8.057 8.370 0.056 0.000 0.443 10 A N 1.231 124.209 122.820 0.263 0.000 2.465 10 A HA 0.134 4.489 4.320 0.059 0.000 0.255 10 A C -0.269 177.312 177.584 -0.004 0.000 1.274 10 A CA -0.289 51.827 52.037 0.132 0.000 0.920 10 A CB 0.003 19.094 19.000 0.151 0.000 1.033 10 A HN 0.156 8.419 8.150 0.189 0.000 0.516 11 D N -0.985 119.433 120.400 0.030 0.000 2.323 11 D HA -0.055 4.578 4.640 -0.013 0.000 0.218 11 D C 0.738 177.033 176.300 -0.010 0.000 0.973 11 D CA 1.840 55.842 54.000 0.003 0.000 0.890 11 D CB 0.835 41.645 40.800 0.016 0.000 1.011 11 D HN -0.077 8.257 8.370 0.067 0.077 0.499 12 D N 1.673 122.077 120.400 0.007 0.000 3.008 12 D HA 0.065 4.702 4.640 -0.006 0.000 0.242 12 D C -0.675 175.614 176.300 -0.018 0.000 1.222 12 D CA 0.439 54.439 54.000 0.001 0.000 0.883 12 D CB -1.324 39.487 40.800 0.019 0.000 1.110 12 D HN -0.496 8.098 8.370 0.030 -0.206 0.455 13 c N -1.124 117.442 118.600 -0.056 0.000 2.536 13 c HA -0.018 4.492 4.570 -0.100 0.000 0.285 13 c C 0.282 174.332 174.090 -0.067 0.000 1.371 13 c CA -0.878 55.394 56.329 -0.096 0.000 1.675 13 c CB -1.426 40.988 42.510 -0.159 0.000 1.689 13 c HN -0.537 7.550 8.230 -0.057 0.109 0.589 14 S N 2.484 118.159 115.700 -0.041 0.000 2.572 14 S HA 0.021 4.469 4.470 -0.036 0.000 0.267 14 S C -1.254 173.328 174.600 -0.031 0.000 1.361 14 S CA 0.372 58.552 58.200 -0.032 0.000 1.009 14 S CB -0.089 63.099 63.200 -0.020 0.000 0.888 14 S HN -0.287 7.874 8.310 -0.032 0.130 0.553 15 P HA -0.095 4.306 4.420 -0.031 0.000 0.252 15 P C -1.943 175.346 177.300 -0.018 0.000 1.635 15 P CA -0.448 62.636 63.100 -0.026 0.000 1.206 15 P CB -1.527 30.159 31.700 -0.023 0.000 1.911 16 L N 3.383 124.597 121.223 -0.016 0.000 2.499 16 L HA -0.171 4.166 4.340 -0.005 0.000 0.273 16 L C -1.143 175.723 176.870 -0.008 0.000 1.195 16 L CA 0.689 55.524 54.840 -0.008 0.000 0.882 16 L CB 0.910 42.968 42.059 -0.001 0.000 1.133 16 L HN 0.058 8.242 8.230 -0.021 0.033 0.483 17 K N 5.369 125.767 120.400 -0.004 0.000 2.249 17 K HA 0.658 5.220 4.320 -0.006 -0.245 0.280 17 K C -0.578 176.022 176.600 0.001 0.000 1.033 17 K CA -0.058 56.227 56.287 -0.003 0.000 0.946 17 K CB 0.763 33.263 32.500 -0.001 0.000 1.005 17 K HN 0.054 8.303 8.250 -0.002 0.000 0.469 18 L N 3.723 124.946 121.223 0.000 0.000 2.216 18 L HA 0.492 4.837 4.340 0.008 0.000 0.260 18 L C -1.002 175.871 176.870 0.006 0.000 1.036 18 L CA -1.291 53.551 54.840 0.005 0.000 0.914 18 L CB 3.761 45.821 42.059 0.002 0.000 1.501 18 L HN 0.080 8.308 8.230 -0.003 0.000 0.485 19 T N -0.785 113.775 114.554 0.010 0.000 3.097 19 T HA 0.208 4.562 4.350 0.007 0.000 0.332 19 T C -1.471 173.237 174.700 0.013 0.000 1.269 19 T CA -0.583 61.523 62.100 0.010 0.000 1.076 19 T CB 2.233 71.107 68.868 0.010 0.000 1.209 19 T HN -0.238 8.009 8.240 0.013 0.000 0.474 20 Q N 4.854 124.661 119.800 0.012 0.000 2.283 20 Q HA -0.329 4.021 4.340 0.017 0.000 0.269 20 Q C 0.259 176.268 176.000 0.016 0.000 1.187 20 Q CA 1.643 57.455 55.803 0.014 0.000 0.922 20 Q CB -0.775 27.969 28.738 0.012 0.000 1.323 20 Q HN 0.658 8.934 8.270 0.009 0.000 0.432 21 G N 2.846 111.659 108.800 0.021 0.000 2.215 21 G HA2 -0.215 3.755 3.960 0.017 0.000 0.187 21 G HA3 -0.215 3.758 3.960 0.023 0.000 0.187 21 G C -2.026 172.889 174.900 0.025 0.000 1.039 21 G CA -0.071 45.042 45.100 0.021 0.000 0.771 21 G HN 0.040 8.345 8.290 0.025 0.000 0.507 22 Q N -1.955 117.864 119.800 0.031 0.000 2.323 22 Q HA 0.346 4.706 4.340 0.032 0.000 0.271 22 Q C -1.000 175.031 176.000 0.052 0.000 1.048 22 Q CA -2.320 53.504 55.803 0.036 0.000 0.792 22 Q CB 2.194 30.951 28.738 0.032 0.000 1.280 22 Q HN -0.688 7.602 8.270 0.033 0.000 0.441 23 E N 2.856 123.089 120.200 0.055 0.000 2.605 23 E HA 0.158 4.677 4.350 0.090 -0.116 0.255 23 E C -0.641 176.019 176.600 0.099 0.000 1.369 23 E CA 0.214 56.660 56.400 0.076 0.000 1.017 23 E CB 1.447 31.182 29.700 0.058 0.000 1.086 23 E HN 0.417 8.804 8.360 0.045 0.000 0.605 24 L N 0.318 121.626 121.223 0.142 0.000 2.491 24 L HA 0.254 4.683 4.340 0.130 -0.010 0.260 24 L C -1.892 175.109 176.870 0.219 0.000 1.200 24 L CA 0.377 55.328 54.840 0.184 0.000 0.882 24 L CB 1.346 43.542 42.059 0.228 0.000 1.058 24 L HN -0.039 8.275 8.230 0.140 0.000 0.487 25 V N 6.698 126.686 119.914 0.124 0.000 2.258 25 V HA 0.268 4.659 4.120 0.075 -0.226 0.258 25 V C -0.487 175.668 176.094 0.102 0.000 1.121 25 V CA -0.816 61.535 62.300 0.085 0.000 0.942 25 V CB -0.975 30.862 31.823 0.025 0.000 1.170 25 V HN 0.548 8.716 8.190 0.094 0.079 0.487 26 L N 7.503 128.842 121.223 0.194 0.000 2.483 26 L HA -0.120 4.287 4.340 0.112 0.000 0.277 26 L C -0.235 176.696 176.870 0.101 0.000 1.248 26 L CA 1.441 56.393 54.840 0.186 0.000 0.825 26 L CB 0.389 42.656 42.059 0.346 0.000 1.096 26 L HN -0.156 8.242 8.230 0.280 0.000 0.512 27 T N 1.501 116.070 114.554 0.026 0.000 3.355 27 T HA 0.214 4.514 4.350 -0.083 0.000 0.324 27 T C -1.185 173.448 174.700 -0.111 0.000 0.932 27 T CA 0.348 62.416 62.100 -0.053 0.000 1.032 27 T CB 1.313 70.150 68.868 -0.051 0.000 1.027 27 T HN 0.127 8.367 8.240 -0.000 0.000 0.456 28 L N 5.049 126.177 121.223 -0.159 0.000 2.388 28 L HA 0.646 4.846 4.340 -0.233 0.000 0.264 28 L C -2.576 174.199 176.870 -0.158 0.000 0.998 28 L CA -3.596 51.087 54.840 -0.261 0.000 0.817 28 L CB 2.896 44.610 42.059 -0.576 0.000 1.338 28 L HN 0.039 8.168 8.230 -0.168 0.000 0.414 29 P HA 0.257 4.697 4.420 0.033 0.000 0.280 29 P C -1.529 175.917 177.300 0.243 0.000 1.244 29 P CA -0.230 62.904 63.100 0.056 0.000 0.784 29 P CB 0.648 32.376 31.700 0.047 0.000 0.913 30 S N 3.162 119.001 115.700 0.232 0.000 2.565 30 S HA 0.207 4.909 4.470 0.387 0.000 0.269 30 S C -1.796 172.933 174.600 0.216 0.000 1.153 30 S CA -0.372 58.037 58.200 0.349 0.000 0.835 30 S CB 2.615 66.128 63.200 0.522 0.000 1.122 30 S HN 0.266 8.659 8.310 0.139 0.000 0.462 31 N N 0.853 119.689 118.700 0.227 0.000 2.573 31 N HA 0.554 5.371 4.740 0.129 0.000 0.262 31 N C -0.843 174.763 175.510 0.159 0.000 1.029 31 N CA -1.650 51.498 53.050 0.163 0.000 0.882 31 N CB 1.362 39.936 38.487 0.145 0.000 1.204 31 N HN 0.511 9.068 8.380 0.296 0.000 0.519 32 P HA 0.016 4.510 4.420 0.124 0.000 0.242 32 P C -0.794 176.564 177.300 0.097 0.000 1.197 32 P CA 1.119 64.283 63.100 0.107 0.000 0.765 32 P CB 0.472 32.213 31.700 0.069 0.000 0.936 33 T N -4.228 110.384 114.554 0.097 0.000 3.081 33 T HA -0.067 4.324 4.350 0.068 0.000 0.250 33 T C 0.919 175.682 174.700 0.105 0.000 1.100 33 T CA 1.156 63.307 62.100 0.084 0.000 1.038 33 T CB -0.059 68.850 68.868 0.068 0.000 0.962 33 T HN -0.280 7.918 8.240 0.104 0.104 0.516 34 T N -0.943 113.697 114.554 0.143 0.000 3.146 34 T HA 0.111 4.557 4.350 0.160 0.000 0.235 34 T C 1.442 176.272 174.700 0.217 0.000 0.985 34 T CA 0.435 62.647 62.100 0.187 0.000 1.265 34 T CB 1.912 70.920 68.868 0.233 0.000 0.946 34 T HN -0.443 7.828 8.240 0.149 0.059 0.418 35 G N 0.806 109.732 108.800 0.210 0.000 3.302 35 G HA2 -0.126 3.964 3.960 0.216 0.000 0.216 35 G HA3 -0.126 4.029 3.960 0.326 0.000 0.216 35 G C -1.316 173.463 174.900 -0.202 0.000 1.008 35 G CA -0.011 45.197 45.100 0.180 0.000 0.852 35 G HN -0.433 7.979 8.290 0.203 0.000 0.485 36 F N 4.292 124.119 119.950 -0.205 0.000 2.434 36 F HA 0.078 4.225 4.527 -0.633 0.000 0.358 36 F C -1.267 174.201 175.800 -0.554 0.000 1.136 36 F CA 0.816 58.490 58.000 -0.543 0.000 1.157 36 F CB -0.692 37.892 39.000 -0.693 0.000 1.167 36 F HN -0.809 7.711 8.300 0.367 0.000 0.539 37 R N 3.546 123.821 120.500 -0.375 0.000 2.748 37 R HA 0.032 4.438 4.340 0.110 0.000 0.220 37 R C -2.129 174.085 176.300 -0.145 0.000 1.404 37 R CA -1.252 54.793 56.100 -0.091 0.000 1.039 37 R CB 2.185 32.505 30.300 0.033 0.000 1.904 37 R HN -0.333 7.628 8.270 -0.515 0.000 0.529 38 W N -2.824 118.639 121.300 0.272 0.000 2.278 38 W HA 0.250 5.243 4.660 0.309 -0.147 0.317 38 W C -0.610 176.034 176.519 0.208 0.000 1.030 38 W CA -1.294 56.249 57.345 0.329 0.000 1.334 38 W CB 0.757 30.526 29.460 0.515 0.000 1.215 38 W HN 0.020 8.546 8.180 0.577 0.000 0.405 39 E N 3.955 124.296 120.200 0.235 0.000 2.344 39 E HA -0.043 4.386 4.350 0.132 0.000 0.270 39 E C -0.902 175.773 176.600 0.126 0.000 1.021 39 E CA -0.559 55.920 56.400 0.131 0.000 0.887 39 E CB 1.801 31.515 29.700 0.023 0.000 0.997 39 E HN -0.186 8.263 8.360 0.149 0.000 0.429 40 L N 6.955 128.232 121.223 0.089 0.000 2.295 40 L HA 0.111 4.415 4.340 -0.061 0.000 0.288 40 L C -0.281 176.599 176.870 0.017 0.000 1.079 40 L CA 0.087 54.932 54.840 0.008 0.000 0.830 40 L CB 0.606 42.676 42.059 0.018 0.000 1.200 40 L HN 0.461 8.762 8.230 0.117 0.000 0.438 41 R N 7.118 127.621 120.500 0.005 0.000 2.024 41 R HA 0.121 4.469 4.340 0.014 0.000 0.216 41 R C -0.102 176.191 176.300 -0.011 0.000 1.259 41 R CA 0.296 56.400 56.100 0.007 0.000 1.001 41 R CB 0.556 30.866 30.300 0.016 0.000 0.881 41 R HN -0.026 8.244 8.270 -0.001 0.000 0.459 42 N N 0.427 119.110 118.700 -0.029 0.000 2.699 42 N HA 0.405 5.121 4.740 -0.040 0.000 0.232 42 N C -1.359 174.092 175.510 -0.098 0.000 1.027 42 N CA -3.021 49.999 53.050 -0.051 0.000 0.920 42 N CB 0.692 39.150 38.487 -0.048 0.000 1.148 42 N HN -0.373 7.885 8.380 -0.022 0.109 0.509 43 P HA 0.016 4.254 4.420 -0.303 0.000 0.253 43 P C -0.938 176.174 177.300 -0.313 0.000 1.281 43 P CA -0.172 62.794 63.100 -0.223 0.000 0.792 43 P CB -0.601 31.060 31.700 -0.064 0.000 1.193 44 A N -2.546 120.157 122.820 -0.194 0.000 2.826 44 A HA -0.495 3.824 4.320 -0.116 -0.069 0.274 44 A C -0.145 177.358 177.584 -0.135 0.000 1.443 44 A CA 1.089 53.026 52.037 -0.167 0.000 0.833 44 A CB -2.335 16.539 19.000 -0.211 0.000 1.023 44 A HN 0.007 8.231 8.150 -0.141 -0.158 0.600 45 A N -2.095 120.669 122.820 -0.093 0.000 2.225 45 A HA -0.138 4.421 4.320 -0.032 -0.258 0.215 45 A C 1.067 178.637 177.584 -0.024 0.000 1.164 45 A CA 1.593 53.608 52.037 -0.036 0.000 0.710 45 A CB -0.636 18.366 19.000 0.003 0.000 0.780 45 A HN 0.409 8.474 8.150 -0.089 0.031 0.473 46 S N -2.141 113.538 115.700 -0.036 0.000 2.399 46 S HA -0.100 4.361 4.470 -0.015 0.000 0.231 46 S C 1.486 176.073 174.600 -0.021 0.000 1.022 46 S CA 2.710 60.895 58.200 -0.025 0.000 0.983 46 S CB 0.183 63.365 63.200 -0.030 0.000 0.803 46 S HN 0.134 8.322 8.310 -0.052 0.091 0.480 47 V N -7.328 112.567 119.914 -0.031 0.000 3.251 47 V HA 0.223 4.336 4.120 -0.012 0.000 0.239 47 V C -1.123 174.961 176.094 -0.017 0.000 1.332 47 V CA -0.078 62.209 62.300 -0.022 0.000 1.224 47 V CB 1.485 33.292 31.823 -0.026 0.000 1.004 47 V HN -0.422 7.723 8.190 -0.047 0.016 0.464 48 L N 0.513 121.713 121.223 -0.039 0.000 2.305 48 L HA 0.080 4.422 4.340 0.003 0.000 0.281 48 L C -1.577 175.307 176.870 0.022 0.000 1.085 48 L CA -0.531 54.294 54.840 -0.024 0.000 0.813 48 L CB -0.068 41.931 42.059 -0.100 0.000 1.157 48 L HN -0.286 7.905 8.230 -0.065 0.000 0.436 49 K N 2.599 123.044 120.400 0.074 0.000 2.159 49 K HA 0.295 4.672 4.320 0.096 0.000 0.266 49 K C -1.122 175.596 176.600 0.196 0.000 0.975 49 K CA -1.484 54.868 56.287 0.108 0.000 0.865 49 K CB 3.149 35.694 32.500 0.075 0.000 1.087 49 K HN 0.073 8.365 8.250 0.071 0.000 0.446 50 R N 4.628 125.261 120.500 0.222 0.000 2.459 50 R HA -0.081 4.474 4.340 0.358 0.000 0.281 50 R C 0.262 176.629 176.300 0.113 0.000 1.050 50 R CA 0.424 56.672 56.100 0.247 0.000 1.055 50 R CB 0.496 30.949 30.300 0.255 0.000 1.045 50 R HN 0.413 8.788 8.270 0.175 0.000 0.495 51 L N 4.129 125.385 121.223 0.054 0.000 2.013 51 L HA -0.012 4.352 4.340 0.040 0.000 0.204 51 L C 0.413 177.295 176.870 0.021 0.000 1.081 51 L CA 1.593 56.449 54.840 0.027 0.000 0.751 51 L CB 0.552 42.610 42.059 -0.001 0.000 0.901 51 L HN 0.128 8.369 8.230 0.018 0.000 0.440 52 G N -5.698 103.103 108.800 0.002 0.000 2.601 52 G HA2 0.291 4.257 3.960 0.010 0.000 0.291 52 G HA3 0.291 4.267 3.960 0.027 0.000 0.291 52 G C -2.957 171.947 174.900 0.007 0.000 1.456 52 G CA -0.389 44.718 45.100 0.012 0.000 0.804 52 G HN -0.516 7.759 8.290 -0.025 0.000 0.499 53 P HA -0.090 4.355 4.420 0.043 0.000 0.217 53 P C -0.631 176.679 177.300 0.016 0.000 1.150 53 P CA 0.497 63.615 63.100 0.031 0.000 0.832 53 P CB 0.717 32.440 31.700 0.039 0.000 0.787 54 E N -0.066 120.142 120.200 0.014 0.000 2.383 54 E HA -0.164 4.205 4.350 0.031 0.000 0.257 54 E C -0.106 176.494 176.600 -0.001 0.000 1.079 54 E CA 0.697 57.108 56.400 0.018 0.000 0.934 54 E CB -0.305 29.406 29.700 0.019 0.000 0.978 54 E HN -0.119 8.233 8.360 0.015 0.018 0.462 55 V N 1.971 121.889 119.914 0.006 0.000 3.276 55 V HA 0.294 4.382 4.120 -0.053 0.000 0.319 55 V C -1.815 174.287 176.094 0.014 0.000 1.476 55 V CA -1.088 61.192 62.300 -0.034 0.000 1.097 55 V CB 0.315 32.074 31.823 -0.106 0.000 0.988 55 V HN -0.128 8.083 8.190 0.035 0.000 0.473 56 Y N 2.987 123.242 120.300 -0.074 0.000 2.341 56 Y HA 0.182 4.686 4.550 -0.076 0.000 0.338 56 Y C -1.093 174.779 175.900 -0.046 0.000 0.965 56 Y CA -0.994 57.068 58.100 -0.064 0.000 1.108 56 Y CB 2.079 40.507 38.460 -0.053 0.000 1.180 56 Y HN -0.557 8.072 8.280 0.134 -0.268 0.458 57 S N 6.298 121.667 115.700 -0.551 0.000 2.528 57 S HA -0.006 4.346 4.470 -0.196 0.000 0.277 57 S C -0.202 174.151 174.600 -0.412 0.000 1.297 57 S CA 0.127 58.097 58.200 -0.383 0.000 1.052 57 S CB 0.827 63.834 63.200 -0.322 0.000 0.917 57 S HN 0.369 8.265 8.310 -0.691 0.000 0.492 58 N N 4.890 123.510 118.700 -0.133 0.000 2.250 58 N HA -0.062 4.717 4.740 0.065 0.000 0.181 58 N C 0.112 175.592 175.510 -0.050 0.000 1.017 58 N CA 1.687 54.724 53.050 -0.023 0.000 0.866 58 N CB 0.354 38.854 38.487 0.022 0.000 0.985 58 N HN 0.433 8.758 8.380 -0.092 0.000 0.429 59 S N -0.384 115.269 115.700 -0.078 0.000 2.671 59 S HA 0.071 4.519 4.470 -0.037 0.000 0.272 59 S C -0.527 174.020 174.600 -0.089 0.000 1.174 59 S CA -0.492 57.670 58.200 -0.062 0.000 1.004 59 S CB 0.825 63.996 63.200 -0.050 0.000 1.077 59 S HN -0.480 7.776 8.310 -0.091 0.000 0.553 60 E N 0.451 120.614 120.200 -0.062 0.000 2.281 60 E HA 0.146 4.444 4.350 -0.088 0.000 0.266 60 E C -1.247 175.325 176.600 -0.046 0.000 0.893 60 E CA 0.099 56.462 56.400 -0.062 0.000 0.798 60 E CB 1.083 30.758 29.700 -0.042 0.000 1.245 60 E HN 0.079 8.412 8.360 -0.045 0.000 0.410 61 E N 6.070 126.240 120.200 -0.050 0.000 2.538 61 E HA 0.011 4.343 4.350 -0.030 0.000 0.188 61 E C 0.279 176.860 176.600 -0.032 0.000 1.014 61 E CA 0.513 56.891 56.400 -0.037 0.000 1.140 61 E CB 0.326 30.003 29.700 -0.038 0.000 1.262 61 E HN 0.513 8.835 8.360 -0.064 0.000 0.488 62 D N 0.074 120.451 120.400 -0.037 0.000 2.325 62 D HA 0.132 4.758 4.640 -0.024 0.000 0.225 62 D C -1.109 175.172 176.300 -0.031 0.000 1.096 62 D CA -0.115 53.867 54.000 -0.031 0.000 0.844 62 D CB 0.358 41.140 40.800 -0.031 0.000 0.925 62 D HN -0.098 8.244 8.370 -0.046 0.000 0.513 63 S N -0.561 115.117 115.700 -0.036 0.000 3.349 63 S HA -0.211 4.237 4.470 -0.036 0.000 0.437 63 S C 0.591 175.172 174.600 -0.031 0.000 0.771 63 S CA 0.183 58.364 58.200 -0.031 0.000 1.354 63 S CB -0.674 62.516 63.200 -0.017 0.000 1.126 63 S HN -0.329 7.944 8.310 -0.041 0.012 0.687 64 G N 3.248 112.020 108.800 -0.046 0.000 3.101 64 G HA2 0.050 3.973 3.960 -0.062 0.000 0.272 64 G HA3 0.050 3.988 3.960 -0.037 0.000 0.272 64 G C -1.422 173.471 174.900 -0.012 0.000 0.801 64 G CA -0.250 44.825 45.100 -0.041 0.000 1.978 64 G HN 0.380 8.631 8.290 -0.065 0.000 0.591 65 L N 3.617 124.838 121.223 -0.004 0.000 2.485 65 L HA 0.248 4.600 4.340 0.019 0.000 0.260 65 L C -0.285 176.590 176.870 0.007 0.000 0.998 65 L CA -0.634 54.212 54.840 0.010 0.000 0.883 65 L CB 0.861 42.929 42.059 0.015 0.000 1.196 65 L HN -0.373 7.807 8.230 -0.010 0.044 0.443 66 V N 3.663 123.583 119.914 0.009 0.000 2.871 66 V HA -0.081 4.041 4.120 0.003 0.000 0.256 66 V C 0.361 176.463 176.094 0.013 0.000 1.082 66 V CA 0.313 62.617 62.300 0.008 0.000 1.105 66 V CB 0.617 32.444 31.823 0.007 0.000 0.713 66 V HN 0.491 8.688 8.190 0.012 0.000 0.473 67 G N 0.065 108.876 108.800 0.019 0.000 2.244 67 G HA2 -0.188 3.783 3.960 0.019 0.000 0.163 67 G HA3 -0.188 3.784 3.960 0.020 0.000 0.163 67 G C -0.566 174.351 174.900 0.028 0.000 1.064 67 G CA -0.196 44.916 45.100 0.021 0.000 0.757 67 G HN -0.120 8.150 8.290 0.022 0.033 0.484 68 S N -1.636 114.085 115.700 0.034 0.000 2.702 68 S HA 0.034 4.529 4.470 0.042 0.000 0.257 68 S C 0.526 175.155 174.600 0.047 0.000 0.981 68 S CA -0.449 57.777 58.200 0.043 0.000 1.414 68 S CB 1.917 65.148 63.200 0.051 0.000 1.239 68 S HN 0.083 8.413 8.310 0.033 0.000 0.676 69 G N 2.450 111.277 108.800 0.045 0.000 2.545 69 G HA2 -0.229 3.759 3.960 0.047 0.000 0.240 69 G HA3 -0.229 3.762 3.960 0.052 0.000 0.240 69 G C -0.711 174.229 174.900 0.065 0.000 1.172 69 G CA -0.265 44.865 45.100 0.052 0.000 0.949 69 G HN -0.404 7.910 8.290 0.040 0.000 0.574 70 G N 0.183 109.022 108.800 0.066 0.000 2.667 70 G HA2 0.043 4.031 3.960 0.046 0.000 0.250 70 G HA3 0.043 4.091 3.960 0.147 0.000 0.250 70 G C -2.099 172.835 174.900 0.057 0.000 1.212 70 G CA -0.469 44.680 45.100 0.081 0.000 0.874 70 G HN 0.154 8.473 8.290 0.048 0.000 0.561 71 E N -3.384 116.840 120.200 0.040 0.000 2.459 71 E HA 0.356 4.720 4.350 0.023 0.000 0.275 71 E C -0.917 175.620 176.600 -0.105 0.000 0.987 71 E CA -1.829 54.565 56.400 -0.010 0.000 0.828 71 E CB 3.006 32.691 29.700 -0.026 0.000 1.428 71 E HN -0.269 8.133 8.360 0.069 0.000 0.457 72 S N 0.386 115.959 115.700 -0.211 0.000 2.457 72 S HA 0.257 4.408 4.470 -0.532 0.000 0.289 72 S C -0.554 173.620 174.600 -0.711 0.000 1.163 72 S CA -0.002 57.859 58.200 -0.565 0.000 1.078 72 S CB 0.765 63.546 63.200 -0.699 0.000 0.987 72 S HN 0.166 8.392 8.310 -0.139 0.000 0.482 73 T N 5.902 119.962 114.554 -0.823 0.000 3.050 73 T HA 0.303 4.395 4.350 -0.430 0.000 0.310 73 T C -1.043 173.309 174.700 -0.581 0.000 0.978 73 T CA 0.019 61.791 62.100 -0.545 0.000 1.013 73 T CB 2.073 70.776 68.868 -0.276 0.000 1.000 73 T HN 0.297 8.017 8.240 -0.866 0.000 0.447 74 W N 6.348 127.561 121.300 -0.145 0.000 2.294 74 W HA 0.201 4.656 4.660 -0.341 0.000 0.314 74 W C -1.830 174.421 176.519 -0.445 0.000 1.044 74 W CA -0.986 56.168 57.345 -0.319 0.000 1.284 74 W CB 1.615 30.949 29.460 -0.210 0.000 1.231 74 W HN -0.070 8.088 8.180 -0.038 0.000 0.419 75 R N 2.246 122.540 120.500 -0.343 0.000 2.229 75 R HA 0.093 4.363 4.340 -0.117 0.000 0.332 75 R C -1.398 174.656 176.300 -0.409 0.000 0.989 75 R CA -0.440 55.506 56.100 -0.257 0.000 0.842 75 R CB 0.920 31.138 30.300 -0.137 0.000 1.119 75 R HN 0.489 8.565 8.270 -0.324 0.000 0.456 76 F N 3.253 123.252 119.950 0.082 0.000 2.594 76 F HA 0.222 4.787 4.527 0.064 0.000 0.335 76 F C -1.350 174.476 175.800 0.042 0.000 1.058 76 F CA -1.160 56.877 58.000 0.062 0.000 0.981 76 F CB 3.514 42.547 39.000 0.055 0.000 1.289 76 F HN 0.229 8.475 8.300 0.113 0.122 0.490 77 R N -1.063 119.592 120.500 0.258 0.000 2.548 77 R HA 0.352 4.767 4.340 0.125 0.000 0.280 77 R C -1.944 174.420 176.300 0.107 0.000 1.061 77 R CA -1.396 54.788 56.100 0.140 0.000 0.915 77 R CB 3.623 33.980 30.300 0.095 0.000 1.210 77 R HN 0.457 8.919 8.270 0.320 0.000 0.442 78 V N 4.541 124.499 119.914 0.073 0.000 2.686 78 V HA -0.190 3.954 4.120 0.040 0.000 0.295 78 V C -1.640 174.476 176.094 0.037 0.000 1.055 78 V CA 1.777 64.104 62.300 0.045 0.000 1.050 78 V CB 0.560 32.401 31.823 0.031 0.000 0.984 78 V HN -0.096 8.137 8.190 0.071 0.000 0.482 79 A N 6.727 129.564 122.820 0.029 0.000 1.878 79 A HA 0.249 4.584 4.320 0.025 0.000 0.201 79 A C -1.503 176.090 177.584 0.016 0.000 1.684 79 A CA 0.328 52.380 52.037 0.024 0.000 1.113 79 A CB 1.940 20.956 19.000 0.028 0.000 1.131 79 A HN 0.230 8.394 8.150 0.024 0.000 0.472 80 A N -2.511 120.315 122.820 0.011 0.000 2.485 80 A HA 0.323 4.647 4.320 0.007 0.000 0.292 80 A C -1.961 175.624 177.584 0.001 0.000 1.147 80 A CA -1.081 50.960 52.037 0.006 0.000 0.750 80 A CB 2.321 21.324 19.000 0.005 0.000 1.331 80 A HN -0.639 7.518 8.150 0.012 0.000 0.419 81 S N -1.558 114.142 115.700 -0.001 0.000 2.666 81 S HA 0.009 4.475 4.470 -0.005 0.000 0.279 81 S C -0.289 174.306 174.600 -0.009 0.000 1.149 81 S CA -0.597 57.600 58.200 -0.005 0.000 1.020 81 S CB 1.213 64.411 63.200 -0.003 0.000 1.127 81 S HN 0.113 8.423 8.310 0.000 0.000 0.537 82 G N -1.906 106.888 108.800 -0.011 0.000 2.459 82 G HA2 -0.203 3.749 3.960 -0.014 0.000 0.685 82 G HA3 -0.203 3.750 3.960 -0.012 0.000 0.685 82 G C -2.807 172.082 174.900 -0.019 0.000 1.303 82 G CA -0.885 44.207 45.100 -0.014 0.000 0.907 82 G HN -0.578 7.706 8.290 -0.010 0.000 0.632 83 D N 2.030 122.418 120.400 -0.020 0.000 2.313 83 D HA 0.067 4.692 4.640 -0.026 0.000 0.247 83 D C -1.011 175.270 176.300 -0.032 0.000 1.094 83 D CA 0.499 54.484 54.000 -0.025 0.000 0.925 83 D CB 1.964 42.751 40.800 -0.023 0.000 1.188 83 D HN 0.148 8.508 8.370 -0.018 0.000 0.430 84 D N -0.356 120.020 120.400 -0.039 0.000 2.769 84 D HA 0.152 4.766 4.640 -0.044 0.000 0.309 84 D C -2.646 173.620 176.300 -0.058 0.000 1.315 84 D CA -0.250 53.720 54.000 -0.049 0.000 0.780 84 D CB 2.235 43.000 40.800 -0.058 0.000 1.312 84 D HN 0.085 8.431 8.370 -0.039 0.000 0.437 85 R N -1.164 119.295 120.500 -0.067 0.000 2.535 85 R HA 0.215 4.508 4.340 -0.078 0.000 0.274 85 R C -2.052 174.197 176.300 -0.086 0.000 1.090 85 R CA -0.390 55.665 56.100 -0.076 0.000 0.930 85 R CB 2.801 33.060 30.300 -0.070 0.000 1.223 85 R HN 0.091 8.320 8.270 -0.068 0.000 0.441 86 L N 6.162 127.331 121.223 -0.091 0.000 2.312 86 L HA 0.350 4.836 4.340 -0.107 -0.210 0.281 86 L C -1.518 175.321 176.870 -0.052 0.000 1.070 86 L CA -0.912 53.880 54.840 -0.080 0.000 0.805 86 L CB 2.626 44.655 42.059 -0.050 0.000 1.174 86 L HN 0.371 8.546 8.230 -0.091 0.000 0.434 87 E N 4.157 124.343 120.200 -0.024 0.000 2.260 87 E HA 0.367 4.857 4.350 0.016 -0.130 0.266 87 E C -1.608 175.031 176.600 0.065 0.000 0.887 87 E CA -1.174 55.236 56.400 0.017 0.000 0.777 87 E CB 2.810 32.503 29.700 -0.011 0.000 1.205 87 E HN 0.606 8.822 8.360 -0.051 0.113 0.414 88 L N 4.147 125.482 121.223 0.186 0.000 2.464 88 L HA 0.569 5.086 4.340 0.101 -0.117 0.266 88 L C -2.055 175.022 176.870 0.345 0.000 0.965 88 L CA -0.374 54.578 54.840 0.187 0.000 0.833 88 L CB 3.584 45.667 42.059 0.040 0.000 1.296 88 L HN 0.846 9.122 8.230 0.268 0.114 0.405 89 V N -2.987 117.115 119.914 0.313 0.000 3.103 89 V HA 0.628 4.970 4.120 0.370 0.000 0.318 89 V C -2.168 174.108 176.094 0.303 0.000 1.114 89 V CA -3.521 58.962 62.300 0.305 0.000 1.020 89 V CB 3.049 34.955 31.823 0.137 0.000 1.085 89 V HN 0.176 8.504 8.190 0.231 0.000 0.446 90 Y N 3.193 123.405 120.300 -0.148 0.000 2.478 90 Y HA 0.353 4.583 4.550 -0.750 -0.130 0.329 90 Y C -2.314 173.411 175.900 -0.291 0.000 0.967 90 Y CA -1.292 56.444 58.100 -0.605 0.000 1.255 90 Y CB 1.028 38.810 38.460 -1.130 0.000 1.103 90 Y HN -0.499 7.855 8.280 0.122 0.000 0.497 91 R N 1.466 121.659 120.500 -0.512 0.000 2.752 91 R HA 0.358 4.495 4.340 -0.338 0.000 0.277 91 R C -1.775 174.196 176.300 -0.549 0.000 1.024 91 R CA -1.617 54.235 56.100 -0.413 0.000 0.866 91 R CB 2.900 33.068 30.300 -0.222 0.000 1.278 91 R HN 0.301 8.314 8.270 -0.427 0.000 0.473 92 R N -0.125 119.922 120.500 -0.755 0.000 2.404 92 R HA 0.208 3.752 4.340 -1.328 0.000 0.315 92 R C -0.545 175.192 176.300 -0.938 0.000 1.032 92 R CA -0.741 54.607 56.100 -1.254 0.000 0.992 92 R CB -1.053 28.191 30.300 -1.761 0.000 0.959 92 R HN 0.042 7.922 8.270 -0.651 0.000 0.428 93 P HA -0.117 4.402 4.420 -0.198 -0.218 0.220 93 P C -0.747 176.448 177.300 -0.175 0.000 1.148 93 P CA 1.160 64.083 63.100 -0.294 0.000 0.803 93 P CB 0.348 31.984 31.700 -0.106 0.000 0.782 94 W N -7.113 114.146 121.300 -0.069 0.000 3.180 94 W HA 0.143 4.780 4.660 -0.038 0.000 0.254 94 W C -0.546 175.935 176.519 -0.063 0.000 1.318 94 W CA -1.834 55.475 57.345 -0.060 0.000 1.608 94 W CB -1.018 28.398 29.460 -0.073 0.000 1.124 94 W HN -0.221 7.398 8.180 -0.874 0.037 0.694 95 E N 0.447 120.558 120.200 -0.148 0.000 2.446 95 E HA 0.130 4.518 4.350 0.065 0.000 0.251 95 E C -1.319 175.258 176.600 -0.038 0.000 1.087 95 E CA -1.024 55.336 56.400 -0.066 0.000 0.937 95 E CB 1.550 31.137 29.700 -0.188 0.000 1.254 95 E HN -0.685 7.251 8.360 -0.376 0.198 0.479 96 K N 0.747 121.135 120.400 -0.021 0.000 2.601 96 K HA 0.108 4.419 4.320 -0.016 0.000 0.249 96 K C -0.900 175.693 176.600 -0.012 0.000 0.966 96 K CA -0.277 56.004 56.287 -0.010 0.000 0.827 96 K CB 0.699 33.205 32.500 0.009 0.000 1.178 96 K HN 0.251 8.491 8.250 -0.016 0.000 0.437 97 D N 3.357 123.748 120.400 -0.016 0.000 2.911 97 D HA -0.358 4.276 4.640 -0.010 0.000 0.227 97 D C -0.757 175.535 176.300 -0.014 0.000 1.164 97 D CA 1.184 55.178 54.000 -0.011 0.000 0.782 97 D CB -0.448 40.351 40.800 -0.002 0.000 1.094 97 D HN 0.449 8.807 8.370 -0.019 0.000 0.425 98 A N -1.613 121.190 122.820 -0.029 0.000 2.261 98 A HA -0.075 4.238 4.320 -0.012 0.000 0.275 98 A C -0.585 176.989 177.584 -0.017 0.000 1.246 98 A CA 0.196 52.217 52.037 -0.027 0.000 0.810 98 A CB 0.956 19.921 19.000 -0.058 0.000 1.168 98 A HN -0.181 7.907 8.150 -0.043 0.036 0.506 99 E N -0.465 119.733 120.200 -0.004 0.000 2.028 99 E HA 0.254 4.605 4.350 0.002 0.000 0.266 99 E C -2.260 174.343 176.600 0.005 0.000 0.962 99 E CA -1.955 54.448 56.400 0.005 0.000 0.784 99 E CB -0.193 29.516 29.700 0.014 0.000 1.114 99 E HN 0.255 8.617 8.360 0.003 0.000 0.414 100 P HA 0.029 4.497 4.420 -0.049 -0.078 0.280 100 P C -1.280 176.021 177.300 0.001 0.000 1.244 100 P CA -0.403 62.685 63.100 -0.020 0.000 0.784 100 P CB 1.101 32.796 31.700 -0.008 0.000 0.913 101 A N 5.188 128.003 122.820 -0.007 0.000 1.832 101 A HA -0.162 4.152 4.320 -0.011 0.000 0.214 101 A C 0.396 178.022 177.584 0.069 0.000 1.200 101 A CA 1.210 53.260 52.037 0.021 0.000 0.610 101 A CB 0.413 19.422 19.000 0.014 0.000 0.842 101 A HN 0.413 8.527 8.150 -0.060 0.000 0.444 102 E N -3.568 116.710 120.200 0.130 0.000 2.700 102 E HA 0.230 4.633 4.350 0.090 0.000 0.253 102 E C -1.288 175.413 176.600 0.168 0.000 1.175 102 E CA -1.161 55.298 56.400 0.099 0.000 1.010 102 E CB 2.027 31.712 29.700 -0.025 0.000 1.284 102 E HN 0.143 8.668 8.360 0.276 0.000 0.557 103 S N -1.673 114.196 115.700 0.282 0.000 2.636 103 S HA 0.123 4.805 4.470 0.352 0.000 0.268 103 S C -1.675 173.199 174.600 0.456 0.000 1.159 103 S CA -0.325 58.070 58.200 0.324 0.000 0.815 103 S CB 1.878 65.182 63.200 0.173 0.000 1.130 103 S HN 0.003 8.498 8.310 0.308 0.000 0.471 104 F N 1.749 121.802 119.950 0.172 0.000 2.690 104 F HA 0.167 4.736 4.527 0.070 0.000 0.311 104 F C -3.009 172.810 175.800 0.031 0.000 1.111 104 F CA 0.850 58.904 58.000 0.090 0.000 1.003 104 F CB 3.075 42.113 39.000 0.063 0.000 1.283 104 F HN -0.271 8.215 8.300 0.310 0.000 0.442 105 S N 2.423 117.656 115.700 -0.779 0.000 2.511 105 S HA 0.505 4.959 4.470 -0.376 -0.210 0.283 105 S C -1.289 172.957 174.600 -0.591 0.000 1.078 105 S CA -0.053 57.842 58.200 -0.509 0.000 0.994 105 S CB 0.847 63.924 63.200 -0.205 0.000 1.171 105 S HN 0.228 7.812 8.310 -1.210 0.000 0.444 106 c N 2.373 120.657 118.600 -0.527 0.000 2.719 106 c HA 0.295 4.683 4.570 -0.304 0.000 0.327 106 c C -1.686 172.302 174.090 -0.169 0.000 1.238 106 c CA -0.838 55.293 56.329 -0.331 0.000 1.727 106 c CB 4.554 46.889 42.510 -0.293 0.000 2.256 106 c HN 0.386 8.349 8.230 -0.445 0.000 0.489 107 A N -0.109 122.641 122.820 -0.117 0.000 2.279 107 A HA 0.309 4.580 4.320 -0.082 0.000 0.303 107 A C -1.544 176.004 177.584 -0.059 0.000 1.108 107 A CA -1.230 50.759 52.037 -0.080 0.000 0.830 107 A CB 1.342 20.303 19.000 -0.065 0.000 1.106 107 A HN 0.354 8.309 8.150 -0.117 0.124 0.493 108 I N -1.266 119.272 120.570 -0.053 0.000 2.752 108 I HA 0.136 4.286 4.170 -0.034 0.000 0.295 108 I C -2.504 173.591 176.117 -0.038 0.000 1.219 108 I CA -0.126 61.148 61.300 -0.043 0.000 1.030 108 I CB 4.773 42.740 38.000 -0.055 0.000 1.259 108 I HN -0.037 8.140 8.210 -0.055 0.000 0.423 109 Q N 4.976 124.759 119.800 -0.028 0.000 2.263 109 Q HA 0.471 4.795 4.340 -0.026 0.000 0.262 109 Q C -2.200 173.790 176.000 -0.017 0.000 0.984 109 Q CA -1.000 54.789 55.803 -0.023 0.000 0.813 109 Q CB 4.279 33.005 28.738 -0.020 0.000 1.299 109 Q HN 0.480 8.736 8.270 -0.024 0.000 0.428 110 V N 6.167 126.071 119.914 -0.016 0.000 2.713 110 V HA 0.566 4.764 4.120 -0.007 -0.082 0.307 110 V C -1.241 174.849 176.094 -0.007 0.000 1.052 110 V CA -0.949 61.346 62.300 -0.010 0.000 0.967 110 V CB 1.424 33.241 31.823 -0.009 0.000 1.019 110 V HN 0.226 8.405 8.190 -0.019 0.000 0.459 111 R N 0.000 120.498 120.500 -0.003 0.000 2.786 111 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 111 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 111 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 111 R HN 0.000 8.269 8.270 -0.001 0.000 0.535