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 1vre_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSAAQRQVV ASTWKDIAGS DNGAGVGKEC FTKFLSAHHD MAAVFGFSGA DATA SEQUENCE SDPGVADLGA KVLAQIGVAV SHLGDEGKMV AEMKAVGVRH KGYGNKHIKA DATA SEQUENCE EYFEPLGASL LSAMEHRIGG KMNAAAKDAW AAAYADISGA LISGLQS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.926 174.900 0.043 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 L N 0.767 122.015 121.223 0.042 0.000 2.283 2 L HA 0.571 5.106 4.340 0.059 -0.160 0.259 2 L C -0.934 175.962 176.870 0.042 0.000 1.027 2 L CA -1.343 53.527 54.840 0.051 0.000 0.828 2 L CB 3.434 45.529 42.059 0.060 0.000 1.380 2 L HN -0.376 7.875 8.230 0.036 0.000 0.425 3 S N -0.027 115.700 115.700 0.044 0.000 2.671 3 S HA 0.363 4.851 4.470 0.030 0.000 0.299 3 S C -0.229 174.393 174.600 0.036 0.000 1.116 3 S CA -0.985 57.235 58.200 0.035 0.000 0.912 3 S CB 2.390 65.608 63.200 0.030 0.000 1.130 3 S HN 0.102 8.560 8.310 0.053 -0.117 0.501 4 A N 1.386 124.223 122.820 0.029 0.000 1.902 4 A HA -0.177 4.161 4.320 0.031 0.000 0.217 4 A C 1.962 179.562 177.584 0.026 0.000 1.181 4 A CA 3.040 55.093 52.037 0.027 0.000 0.623 4 A CB -1.032 17.981 19.000 0.021 0.000 0.818 4 A HN 0.567 8.732 8.150 0.025 0.000 0.443 5 A N -2.482 120.352 122.820 0.022 0.000 1.902 5 A HA -0.221 4.106 4.320 0.013 0.000 0.217 5 A C 2.483 180.080 177.584 0.022 0.000 1.181 5 A CA 2.890 54.937 52.037 0.017 0.000 0.623 5 A CB -0.788 18.220 19.000 0.012 0.000 0.818 5 A HN 0.339 8.502 8.150 0.021 0.000 0.443 6 Q N -1.809 118.011 119.800 0.033 0.000 2.049 6 Q HA -0.380 3.981 4.340 0.035 0.000 0.198 6 Q C 2.675 178.718 176.000 0.072 0.000 0.971 6 Q CA 3.064 58.897 55.803 0.050 0.000 0.833 6 Q CB -0.038 28.738 28.738 0.064 0.000 0.896 6 Q HN -0.329 7.962 8.270 0.034 0.000 0.434 7 R N -1.172 119.370 120.500 0.070 0.000 2.117 7 R HA -0.422 3.982 4.340 0.106 0.000 0.243 7 R C 2.672 179.016 176.300 0.073 0.000 1.143 7 R CA 4.177 60.325 56.100 0.080 0.000 0.968 7 R CB -0.201 30.134 30.300 0.057 0.000 0.863 7 R HN 0.401 8.595 8.270 0.058 0.111 0.444 8 Q N -1.414 118.414 119.800 0.048 0.000 2.083 8 Q HA -0.158 4.206 4.340 0.040 0.000 0.198 8 Q C 2.680 178.697 176.000 0.028 0.000 0.969 8 Q CA 2.730 58.554 55.803 0.036 0.000 0.838 8 Q CB -0.222 28.528 28.738 0.020 0.000 0.900 8 Q HN -0.301 7.893 8.270 0.040 0.100 0.436 9 V N -0.149 119.770 119.914 0.007 0.000 2.759 9 V HA -0.304 3.773 4.120 -0.071 0.000 0.256 9 V C 2.954 178.994 176.094 -0.089 0.000 1.080 9 V CA 3.160 65.427 62.300 -0.057 0.000 1.101 9 V CB -0.781 31.002 31.823 -0.067 0.000 0.698 9 V HN -0.080 8.038 8.190 0.016 0.081 0.477 10 V N 2.357 122.312 119.914 0.068 0.000 2.407 10 V HA -0.252 3.937 4.120 0.115 0.000 0.245 10 V C 1.840 178.210 176.094 0.461 0.000 1.041 10 V CA 3.848 66.347 62.300 0.333 0.000 1.040 10 V CB -0.164 31.930 31.823 0.451 0.000 0.671 10 V HN 0.121 8.226 8.190 0.095 0.142 0.455 11 A N -1.371 121.602 122.820 0.254 0.000 2.119 11 A HA -0.123 4.375 4.320 0.295 0.000 0.217 11 A C 1.276 178.984 177.584 0.206 0.000 1.153 11 A CA 2.864 55.038 52.037 0.229 0.000 0.692 11 A CB -0.671 18.391 19.000 0.104 0.000 0.799 11 A HN -0.425 7.826 8.150 0.170 0.000 0.458 12 S N -2.638 113.130 115.700 0.113 0.000 2.478 12 S HA -0.100 4.409 4.470 0.066 0.000 0.222 12 S C 1.482 176.089 174.600 0.012 0.000 1.008 12 S CA 2.678 60.905 58.200 0.045 0.000 0.928 12 S CB 0.461 63.650 63.200 -0.018 0.000 0.781 12 S HN -0.299 7.905 8.310 0.080 0.154 0.518 13 T N -3.571 110.947 114.554 -0.060 0.000 3.044 13 T HA 0.212 4.425 4.350 -0.229 0.000 0.250 13 T C 0.806 175.670 174.700 0.272 0.000 1.081 13 T CA 1.694 63.629 62.100 -0.275 0.000 1.040 13 T CB 0.534 68.647 68.868 -1.258 0.000 0.962 13 T HN -0.683 7.405 8.240 -0.038 0.129 0.506 14 W N 2.499 124.081 121.300 0.471 0.000 2.704 14 W HA -0.113 4.956 4.660 0.681 0.000 0.266 14 W C 0.988 177.648 176.519 0.235 0.000 1.266 14 W CA 3.349 61.005 57.345 0.519 0.000 1.377 14 W CB 0.750 30.468 29.460 0.431 0.000 1.082 14 W HN -0.424 8.097 8.180 0.643 0.044 0.608 15 K N -1.761 118.878 120.400 0.397 0.000 2.439 15 K HA -0.265 4.220 4.320 0.275 0.000 0.197 15 K C 0.709 177.393 176.600 0.140 0.000 1.041 15 K CA 3.203 59.635 56.287 0.242 0.000 0.970 15 K CB -0.374 32.228 32.500 0.171 0.000 0.773 15 K HN -0.728 7.749 8.250 0.378 0.000 0.479 16 D N -1.105 119.361 120.400 0.111 0.000 2.652 16 D HA -0.022 4.643 4.640 0.042 0.000 0.261 16 D C 2.320 178.633 176.300 0.021 0.000 1.024 16 D CA 2.648 56.677 54.000 0.048 0.000 0.958 16 D CB 0.517 41.330 40.800 0.021 0.000 1.113 16 D HN -0.383 8.022 8.370 0.148 0.054 0.471 17 I N 0.166 120.746 120.570 0.017 0.000 2.315 17 I HA -0.365 3.790 4.170 -0.026 0.000 0.248 17 I C 0.832 176.859 176.117 -0.150 0.000 1.117 17 I CA 3.213 64.487 61.300 -0.044 0.000 1.404 17 I CB 0.351 38.362 38.000 0.019 0.000 1.071 17 I HN -0.704 7.543 8.210 0.062 0.000 0.419 18 A N -3.309 119.385 122.820 -0.210 0.000 2.708 18 A HA 0.327 4.737 4.320 -0.254 -0.243 0.293 18 A C 0.580 178.174 177.584 0.017 0.000 1.303 18 A CA -1.750 50.145 52.037 -0.237 0.000 0.949 18 A CB -1.217 17.368 19.000 -0.692 0.000 1.121 18 A HN -0.439 7.519 8.150 -0.131 0.113 0.542 19 G N 1.079 109.893 108.800 0.023 0.000 2.771 19 G HA2 -0.333 3.773 3.960 0.087 0.000 0.214 19 G HA3 -0.333 3.650 3.960 0.038 0.000 0.214 19 G C 0.168 175.101 174.900 0.054 0.000 1.331 19 G CA 2.131 47.265 45.100 0.056 0.000 0.812 19 G HN -0.490 7.635 8.290 -0.007 0.161 0.628 20 S N -1.669 114.049 115.700 0.029 0.000 2.502 20 S HA -0.090 4.404 4.470 0.040 0.000 0.215 20 S C 0.664 175.275 174.600 0.019 0.000 1.009 20 S CA 1.375 59.592 58.200 0.028 0.000 0.908 20 S CB 0.371 63.582 63.200 0.018 0.000 0.801 20 S HN -0.047 8.273 8.310 0.017 0.000 0.505 21 D N -0.351 120.048 120.400 -0.001 0.000 2.333 21 D HA -0.179 4.455 4.640 -0.010 0.000 0.208 21 D C -0.097 176.192 176.300 -0.019 0.000 0.984 21 D CA -0.040 53.949 54.000 -0.018 0.000 0.873 21 D CB -0.220 40.556 40.800 -0.040 0.000 0.935 21 D HN -0.124 8.242 8.370 -0.007 0.000 0.521 22 N N -2.307 116.390 118.700 -0.006 0.000 2.753 22 N HA -0.383 4.573 4.740 0.159 -0.120 0.251 22 N C -0.880 174.534 175.510 -0.160 0.000 1.097 22 N CA 0.790 53.867 53.050 0.046 0.000 0.786 22 N CB -1.018 37.547 38.487 0.130 0.000 1.137 22 N HN -0.298 7.960 8.380 0.003 0.124 0.566 23 G N -6.934 101.712 108.800 -0.257 0.000 2.145 23 G HA2 -0.363 3.381 3.960 -0.360 0.000 0.176 23 G HA3 -0.363 3.358 3.960 -0.398 0.000 0.176 23 G C -0.439 174.371 174.900 -0.150 0.000 1.013 23 G CA -0.103 44.809 45.100 -0.314 0.000 0.689 23 G HN -0.186 8.194 8.290 -0.186 -0.202 0.506 24 A N 1.011 123.770 122.820 -0.103 0.000 1.872 24 A HA -0.076 4.199 4.320 -0.076 0.000 0.214 24 A C 0.264 177.805 177.584 -0.071 0.000 1.187 24 A CA 2.384 54.377 52.037 -0.074 0.000 0.614 24 A CB 0.498 19.466 19.000 -0.053 0.000 0.826 24 A HN -0.585 7.581 8.150 -0.099 -0.075 0.442 25 G N -4.881 103.882 108.800 -0.062 0.000 3.474 25 G HA2 0.068 4.010 3.960 -0.031 0.000 0.269 25 G HA3 0.068 4.016 3.960 -0.021 0.000 0.269 25 G C -0.769 174.105 174.900 -0.043 0.000 1.339 25 G CA -0.017 45.061 45.100 -0.037 0.000 1.258 25 G HN -0.362 7.888 8.290 -0.066 0.000 0.560 26 V N -1.506 118.366 119.914 -0.070 0.000 3.137 26 V HA 0.266 4.597 4.120 -0.092 -0.266 0.236 26 V C 0.852 176.925 176.094 -0.036 0.000 1.260 26 V CA 0.563 62.813 62.300 -0.084 0.000 1.244 26 V CB 2.134 33.871 31.823 -0.142 0.000 1.016 26 V HN -0.919 7.113 8.190 -0.077 0.112 0.477 27 G N -0.964 107.832 108.800 -0.007 0.000 2.492 27 G HA2 -0.127 4.006 3.960 0.288 0.000 0.214 27 G HA3 -0.127 3.934 3.960 0.037 -0.078 0.214 27 G C 0.586 175.544 174.900 0.098 0.000 1.147 27 G CA 1.699 46.877 45.100 0.131 0.000 0.809 27 G HN -0.642 7.617 8.290 -0.051 0.000 0.533 28 K N 0.673 121.057 120.400 -0.027 0.000 2.097 28 K HA -0.368 3.898 4.320 -0.090 0.000 0.206 28 K C 1.108 177.712 176.600 0.006 0.000 1.049 28 K CA 3.375 59.634 56.287 -0.047 0.000 0.933 28 K CB -0.498 31.960 32.500 -0.071 0.000 0.717 28 K HN -0.789 7.429 8.250 -0.053 0.000 0.442 29 E N -3.185 117.026 120.200 0.019 0.000 2.318 29 E HA -0.158 4.223 4.350 0.052 0.000 0.193 29 E C 1.447 178.060 176.600 0.022 0.000 0.998 29 E CA 1.632 58.054 56.400 0.037 0.000 0.859 29 E CB -0.574 29.161 29.700 0.059 0.000 0.812 29 E HN -0.018 8.333 8.360 0.004 0.011 0.492 30 C N 0.275 119.589 119.300 0.023 0.000 2.602 30 C HA -0.151 4.273 4.460 -0.060 0.000 0.282 30 C C 1.309 176.303 174.990 0.008 0.000 1.313 30 C CA 2.718 61.722 59.018 -0.023 0.000 1.699 30 C CB 0.349 28.054 27.740 -0.058 0.000 2.124 30 C HN -0.765 7.345 8.230 0.049 0.150 0.509 31 F N -0.362 119.523 119.950 -0.108 0.000 2.120 31 F HA -0.435 4.036 4.527 -0.093 0.000 0.300 31 F C 1.798 177.590 175.800 -0.013 0.000 1.095 31 F CA 4.677 62.608 58.000 -0.115 0.000 1.249 31 F CB -0.394 38.461 39.000 -0.241 0.000 0.995 31 F HN 0.785 9.252 8.300 0.472 0.116 0.480 32 T N 0.903 115.544 114.554 0.145 0.000 2.635 32 T HA -0.484 3.903 4.350 0.062 0.000 0.267 32 T C 2.041 176.819 174.700 0.131 0.000 1.040 32 T CA 5.787 67.939 62.100 0.087 0.000 1.156 32 T CB -0.435 68.455 68.868 0.036 0.000 0.863 32 T HN -0.500 7.820 8.240 0.139 0.003 0.430 33 K N 1.375 121.854 120.400 0.131 0.000 2.057 33 K HA -0.273 4.131 4.320 0.140 0.000 0.207 33 K C 2.254 179.006 176.600 0.254 0.000 1.049 33 K CA 3.225 59.608 56.287 0.160 0.000 0.931 33 K CB -0.367 32.210 32.500 0.129 0.000 0.714 33 K HN -0.754 7.559 8.250 0.105 0.000 0.440 34 F N 1.537 121.501 119.950 0.022 0.000 2.095 34 F HA -0.276 4.280 4.527 0.049 0.000 0.298 34 F C 2.249 178.163 175.800 0.190 0.000 1.104 34 F CA 2.822 60.825 58.000 0.006 0.000 1.232 34 F CB -0.061 38.785 39.000 -0.256 0.000 0.987 34 F HN -0.066 8.323 8.300 0.255 0.064 0.475 35 L N -1.821 119.542 121.223 0.234 0.000 2.042 35 L HA -0.494 4.071 4.340 0.249 -0.076 0.210 35 L C 2.225 179.258 176.870 0.270 0.000 1.076 35 L CA 3.279 58.269 54.840 0.250 0.000 0.749 35 L CB -0.319 41.918 42.059 0.297 0.000 0.893 35 L HN 0.598 8.875 8.230 0.265 0.111 0.432 36 S N -1.090 114.754 115.700 0.240 0.000 2.335 36 S HA -0.351 4.329 4.470 0.350 0.000 0.216 36 S C 1.382 176.052 174.600 0.118 0.000 1.032 36 S CA 3.012 61.352 58.200 0.232 0.000 1.000 36 S CB 0.341 63.633 63.200 0.154 0.000 0.928 36 S HN -0.298 8.139 8.310 0.211 0.000 0.434 37 A N -0.866 122.021 122.820 0.112 0.000 2.032 37 A HA -0.207 4.032 4.320 -0.134 0.000 0.221 37 A C 0.744 178.130 177.584 -0.330 0.000 1.165 37 A CA 1.784 53.786 52.037 -0.059 0.000 0.645 37 A CB 0.325 19.398 19.000 0.123 0.000 0.807 37 A HN -0.238 8.020 8.150 0.181 0.000 0.453 38 H N -3.314 115.683 119.070 -0.120 0.000 2.792 38 H HA 0.249 4.735 4.556 -0.117 0.000 0.298 38 H C -0.846 174.498 175.328 0.026 0.000 1.042 38 H CA -1.168 54.781 56.048 -0.164 0.000 1.300 38 H CB -0.247 29.200 29.762 -0.526 0.000 1.431 38 H HN -0.238 7.966 8.280 0.237 0.219 0.496 39 H N 4.760 123.817 119.070 -0.022 0.000 2.533 39 H HA 0.043 4.616 4.556 0.029 0.000 0.271 39 H C 0.122 175.438 175.328 -0.019 0.000 1.000 39 H CA 0.562 56.610 56.048 -0.001 0.000 1.149 39 H CB 0.465 30.223 29.762 -0.006 0.000 1.375 39 H HN 0.376 8.717 8.280 0.100 0.000 0.582 40 D N -3.669 116.768 120.400 0.062 0.000 2.367 40 D HA 0.015 4.648 4.640 -0.013 0.000 0.207 40 D C 0.555 176.772 176.300 -0.138 0.000 1.034 40 D CA 0.733 54.716 54.000 -0.028 0.000 0.861 40 D CB -0.107 40.692 40.800 -0.002 0.000 0.943 40 D HN 0.204 8.518 8.370 0.061 0.093 0.515 41 M N -1.268 118.235 119.600 -0.161 0.000 2.367 41 M HA 0.212 4.452 4.480 -0.400 0.000 0.256 41 M C 0.360 176.681 176.300 0.034 0.000 1.091 41 M CA 0.409 55.563 55.300 -0.244 0.000 1.049 41 M CB 1.360 33.786 32.600 -0.289 0.000 1.406 41 M HN -0.834 7.366 8.290 -0.081 0.042 0.498 42 A N 1.214 124.109 122.820 0.125 0.000 1.841 42 A HA -0.403 4.162 4.320 0.410 0.000 0.216 42 A C 0.794 178.411 177.584 0.055 0.000 1.199 42 A CA 3.874 56.031 52.037 0.200 0.000 0.621 42 A CB -0.995 18.058 19.000 0.090 0.000 0.835 42 A HN 0.015 8.209 8.150 0.073 0.000 0.445 43 A N -3.188 119.628 122.820 -0.006 0.000 2.024 43 A HA -0.266 4.035 4.320 -0.031 0.000 0.220 43 A C 1.827 179.367 177.584 -0.073 0.000 1.164 43 A CA 2.656 54.675 52.037 -0.030 0.000 0.643 43 A CB -0.730 18.268 19.000 -0.003 0.000 0.806 43 A HN 0.322 8.467 8.150 -0.009 0.000 0.451 44 V N -2.852 116.989 119.914 -0.123 0.000 2.307 44 V HA -0.347 3.710 4.120 -0.104 0.000 0.245 44 V C 1.442 177.338 176.094 -0.330 0.000 1.045 44 V CA 2.617 64.781 62.300 -0.225 0.000 1.024 44 V CB -0.452 31.146 31.823 -0.375 0.000 0.651 44 V HN -0.427 7.564 8.190 -0.115 0.129 0.449 45 F N -2.787 117.046 119.950 -0.195 0.000 2.206 45 F HA -0.237 4.159 4.527 -0.218 0.000 0.298 45 F C 1.174 176.447 175.800 -0.878 0.000 1.090 45 F CA 1.680 59.416 58.000 -0.441 0.000 1.323 45 F CB 0.784 39.546 39.000 -0.398 0.000 1.028 45 F HN -0.055 7.997 8.300 -0.239 0.104 0.492 46 G N -2.736 105.675 108.800 -0.647 0.000 2.186 46 G HA2 -0.273 3.539 3.960 -0.246 0.000 0.130 46 G HA3 -0.273 3.395 3.960 -0.486 0.000 0.130 46 G C -1.550 173.097 174.900 -0.421 0.000 1.031 46 G CA -0.333 44.460 45.100 -0.512 0.000 0.697 46 G HN 0.017 8.068 8.290 -0.399 0.000 0.494 47 F N -2.404 117.610 119.950 0.107 0.000 2.631 47 F HA 0.399 4.952 4.527 0.044 0.000 0.328 47 F C -1.413 174.405 175.800 0.030 0.000 1.067 47 F CA -3.305 54.735 58.000 0.066 0.000 0.969 47 F CB 2.382 41.435 39.000 0.089 0.000 1.332 47 F HN -0.475 7.697 8.300 -0.213 0.000 0.490 48 S N -0.172 115.660 115.700 0.220 0.000 2.512 48 S HA 0.032 4.528 4.470 0.044 0.000 0.216 48 S C -0.434 174.182 174.600 0.026 0.000 1.006 48 S CA 0.046 58.293 58.200 0.078 0.000 0.915 48 S CB 0.393 63.628 63.200 0.057 0.000 0.824 48 S HN 0.166 8.805 8.310 0.242 -0.184 0.497 49 G N -1.339 107.508 108.800 0.078 0.000 2.428 49 G HA2 -0.032 3.924 3.960 -0.008 0.000 0.305 49 G HA3 -0.032 3.946 3.960 0.030 0.000 0.305 49 G C -2.110 172.840 174.900 0.083 0.000 1.260 49 G CA 0.097 45.224 45.100 0.045 0.000 0.853 49 G HN -0.807 7.572 8.290 0.150 0.000 0.480 50 A N -1.172 121.697 122.820 0.081 0.000 2.123 50 A HA 0.013 4.369 4.320 0.059 0.000 0.214 50 A C 0.978 178.560 177.584 -0.003 0.000 1.152 50 A CA 1.357 53.427 52.037 0.056 0.000 0.728 50 A CB 0.010 19.061 19.000 0.085 0.000 0.814 50 A HN 0.304 8.512 8.150 0.096 0.000 0.464 51 S N -1.739 113.962 115.700 0.001 0.000 3.324 51 S HA 0.069 4.523 4.470 -0.027 0.000 0.229 51 S C -1.353 173.216 174.600 -0.052 0.000 1.417 51 S CA -0.448 57.739 58.200 -0.021 0.000 1.211 51 S CB -1.221 61.979 63.200 -0.000 0.000 1.157 51 S HN -0.137 8.153 8.310 0.024 0.035 0.491 52 D N 1.977 122.308 120.400 -0.115 0.000 2.649 52 D HA 0.314 4.895 4.640 -0.098 0.000 0.249 52 D C -0.998 175.135 176.300 -0.279 0.000 1.112 52 D CA -3.121 50.775 54.000 -0.173 0.000 0.850 52 D CB 3.082 43.764 40.800 -0.196 0.000 1.399 52 D HN -0.539 7.663 8.370 -0.136 0.087 0.503 53 P HA -0.042 4.274 4.420 -0.173 0.000 0.221 53 P C 0.988 178.118 177.300 -0.282 0.000 1.150 53 P CA 0.917 63.903 63.100 -0.189 0.000 0.800 53 P CB 0.363 32.002 31.700 -0.102 0.000 0.787 54 G N -0.702 107.889 108.800 -0.347 0.000 2.469 54 G HA2 -0.339 3.597 3.960 -0.040 0.000 0.220 54 G HA3 -0.339 3.596 3.960 -0.042 0.000 0.220 54 G C 0.978 175.436 174.900 -0.736 0.000 1.136 54 G CA 2.081 46.997 45.100 -0.307 0.000 0.759 54 G HN -0.093 8.257 8.290 -0.273 -0.223 0.562 55 V N 2.619 121.711 119.914 -1.370 0.000 2.282 55 V HA -0.473 3.159 4.120 -0.813 0.000 0.249 55 V C 1.581 177.440 176.094 -0.392 0.000 1.057 55 V CA 3.050 64.832 62.300 -0.863 0.000 1.032 55 V CB -0.631 30.832 31.823 -0.600 0.000 0.645 55 V HN -0.696 6.638 8.190 -1.408 0.012 0.447 56 A N -3.582 119.057 122.820 -0.302 0.000 2.125 56 A HA -0.243 3.973 4.320 -0.173 0.000 0.219 56 A C 1.550 179.028 177.584 -0.177 0.000 1.156 56 A CA 2.258 54.179 52.037 -0.193 0.000 0.671 56 A CB -0.684 18.230 19.000 -0.143 0.000 0.794 56 A HN -0.357 7.509 8.150 -0.332 0.084 0.459 57 D N -0.481 119.819 120.400 -0.165 0.000 2.120 57 D HA -0.080 4.508 4.640 -0.086 0.000 0.202 57 D C 1.787 178.008 176.300 -0.131 0.000 0.972 57 D CA 3.413 57.355 54.000 -0.097 0.000 0.837 57 D CB 0.509 41.296 40.800 -0.021 0.000 0.989 57 D HN -0.263 7.774 8.370 -0.204 0.210 0.469 58 L N -0.258 120.867 121.223 -0.163 0.000 1.993 58 L HA -0.211 4.023 4.340 -0.176 0.000 0.206 58 L C 2.132 178.588 176.870 -0.689 0.000 1.074 58 L CA 3.133 57.779 54.840 -0.323 0.000 0.746 58 L CB -0.037 41.864 42.059 -0.264 0.000 0.896 58 L HN -0.153 8.027 8.230 -0.083 0.000 0.435 59 G N -2.963 105.169 108.800 -1.115 0.000 2.507 59 G HA2 -0.450 2.562 3.960 -1.581 0.000 0.221 59 G HA3 -0.450 3.188 3.960 -0.595 -0.034 0.221 59 G C 0.440 175.133 174.900 -0.346 0.000 1.119 59 G CA 2.599 47.106 45.100 -0.988 0.000 0.751 59 G HN -0.110 7.577 8.290 -1.005 0.000 0.574 60 A N 2.147 124.812 122.820 -0.259 0.000 1.835 60 A HA -0.023 4.410 4.320 -0.103 -0.176 0.213 60 A C 1.822 179.355 177.584 -0.085 0.000 1.210 60 A CA 1.966 53.925 52.037 -0.129 0.000 0.605 60 A CB -0.392 18.544 19.000 -0.107 0.000 0.860 60 A HN -0.782 7.164 8.150 -0.295 0.028 0.447 61 K N -0.757 119.589 120.400 -0.091 0.000 2.113 61 K HA -0.353 3.962 4.320 -0.009 0.000 0.208 61 K C 2.545 179.139 176.600 -0.010 0.000 1.047 61 K CA 3.201 59.466 56.287 -0.035 0.000 0.928 61 K CB 0.049 32.526 32.500 -0.039 0.000 0.716 61 K HN -0.365 7.813 8.250 -0.121 0.000 0.446 62 V N -0.258 119.623 119.914 -0.054 0.000 2.295 62 V HA -0.401 3.756 4.120 0.060 0.000 0.246 62 V C 1.729 177.855 176.094 0.053 0.000 1.049 62 V CA 3.688 65.997 62.300 0.015 0.000 1.024 62 V CB -0.514 31.301 31.823 -0.014 0.000 0.648 62 V HN 0.427 8.405 8.190 -0.152 0.121 0.447 63 L N -0.480 120.772 121.223 0.049 0.000 2.051 63 L HA -0.442 3.989 4.340 0.151 0.000 0.214 63 L C 2.250 179.290 176.870 0.282 0.000 1.076 63 L CA 2.794 57.711 54.840 0.129 0.000 0.758 63 L CB -1.570 40.497 42.059 0.013 0.000 0.890 63 L HN -0.595 7.625 8.230 -0.017 0.000 0.433 64 A N -2.308 120.635 122.820 0.204 0.000 1.884 64 A HA -0.456 4.093 4.320 0.383 0.000 0.219 64 A C 2.155 179.793 177.584 0.090 0.000 1.197 64 A CA 3.200 55.367 52.037 0.217 0.000 0.637 64 A CB -1.020 18.044 19.000 0.107 0.000 0.827 64 A HN -0.254 7.962 8.150 0.113 0.002 0.450 65 Q N -1.302 118.524 119.800 0.044 0.000 2.133 65 Q HA -0.339 3.980 4.340 -0.034 0.000 0.208 65 Q C 2.431 178.365 176.000 -0.110 0.000 0.991 65 Q CA 3.128 58.917 55.803 -0.024 0.000 0.867 65 Q CB -0.684 28.056 28.738 0.004 0.000 0.911 65 Q HN -0.300 8.006 8.270 0.061 0.000 0.417 66 I N -4.202 116.318 120.570 -0.083 0.000 2.454 66 I HA -0.402 3.556 4.170 -0.354 0.000 0.254 66 I C 1.797 177.621 176.117 -0.488 0.000 1.156 66 I CA 2.546 63.704 61.300 -0.238 0.000 1.433 66 I CB -0.541 37.376 38.000 -0.138 0.000 1.082 66 I HN -0.704 7.431 8.210 0.017 0.086 0.432 67 G N -0.109 108.322 108.800 -0.614 0.000 2.424 67 G HA2 -0.220 1.735 3.960 -3.342 0.000 0.214 67 G HA3 -0.220 2.728 3.960 -1.694 -0.003 0.214 67 G C 1.838 176.237 174.900 -0.835 0.000 1.202 67 G CA 1.984 46.019 45.100 -1.775 0.000 0.793 67 G HN -0.163 7.902 8.290 -0.097 0.167 0.534 68 V N 2.559 122.218 119.914 -0.425 0.000 2.688 68 V HA -0.343 3.630 4.120 -0.244 0.000 0.256 68 V C 1.381 177.331 176.094 -0.240 0.000 1.084 68 V CA 2.958 65.104 62.300 -0.257 0.000 1.103 68 V CB -0.543 31.200 31.823 -0.133 0.000 0.688 68 V HN -0.040 7.962 8.190 -0.313 0.000 0.480 69 A N -2.386 120.263 122.820 -0.285 0.000 2.132 69 A HA -0.066 4.187 4.320 -0.112 0.000 0.213 69 A C 1.192 178.625 177.584 -0.251 0.000 1.154 69 A CA 1.967 53.879 52.037 -0.209 0.000 0.753 69 A CB -0.123 18.749 19.000 -0.214 0.000 0.826 69 A HN -0.349 7.454 8.150 -0.345 0.140 0.469 70 V N -0.935 118.722 119.914 -0.428 0.000 3.041 70 V HA -0.291 3.689 4.120 -0.233 0.000 0.260 70 V C 0.909 176.844 176.094 -0.266 0.000 1.105 70 V CA 1.907 63.981 62.300 -0.376 0.000 1.125 70 V CB -0.436 30.944 31.823 -0.738 0.000 0.730 70 V HN -0.132 7.519 8.190 -0.590 0.185 0.479 71 S N -0.809 114.701 115.700 -0.316 0.000 2.671 71 S HA -0.055 4.229 4.470 -0.310 0.000 0.220 71 S C -0.502 173.753 174.600 -0.576 0.000 0.951 71 S CA 0.919 58.880 58.200 -0.398 0.000 0.932 71 S CB 0.017 62.958 63.200 -0.433 0.000 0.777 71 S HN -0.577 7.484 8.310 -0.338 0.046 0.508 72 H N 0.085 119.103 119.070 -0.087 0.000 3.061 72 H HA 0.192 4.723 4.556 -0.041 0.000 0.210 72 H C -1.863 173.435 175.328 -0.049 0.000 1.326 72 H CA -0.371 55.642 56.048 -0.058 0.000 1.380 72 H CB -0.101 29.625 29.762 -0.061 0.000 2.147 72 H HN -0.613 7.515 8.280 -0.100 0.092 0.562 73 L N -0.258 121.007 121.223 0.070 0.000 2.095 73 L HA -0.081 4.276 4.340 0.029 0.000 0.204 73 L C 1.572 178.473 176.870 0.051 0.000 1.080 73 L CA 1.668 56.536 54.840 0.047 0.000 0.759 73 L CB -0.136 41.954 42.059 0.051 0.000 0.914 73 L HN 0.165 8.423 8.230 0.046 0.000 0.439 74 G N -4.230 104.607 108.800 0.061 0.000 2.464 74 G HA2 -0.226 3.755 3.960 0.035 0.000 0.217 74 G HA3 -0.226 3.762 3.960 0.045 0.000 0.217 74 G C -0.360 174.557 174.900 0.028 0.000 1.138 74 G CA 0.064 45.190 45.100 0.043 0.000 0.793 74 G HN 0.032 8.366 8.290 0.074 0.000 0.539 75 D N 1.624 122.046 120.400 0.038 0.000 2.494 75 D HA 0.114 4.726 4.640 -0.047 0.000 0.217 75 D C -0.523 175.741 176.300 -0.059 0.000 1.153 75 D CA 0.169 54.142 54.000 -0.044 0.000 0.954 75 D CB -0.390 40.323 40.800 -0.145 0.000 1.034 75 D HN -0.154 8.248 8.370 0.095 0.024 0.518 76 E N 2.894 123.070 120.200 -0.039 0.000 2.320 76 E HA 0.101 4.432 4.350 -0.031 0.000 0.234 76 E C -0.591 175.979 176.600 -0.051 0.000 1.290 76 E CA -0.285 56.094 56.400 -0.036 0.000 1.545 76 E CB -1.731 27.958 29.700 -0.018 0.000 1.379 76 E HN -0.310 8.033 8.360 -0.029 0.000 0.437 77 G N -0.202 108.550 108.800 -0.080 0.000 2.781 77 G HA2 -0.068 3.859 3.960 -0.054 0.000 0.208 77 G HA3 -0.068 3.844 3.960 -0.079 0.000 0.208 77 G C -0.419 174.432 174.900 -0.082 0.000 1.099 77 G CA 0.086 45.142 45.100 -0.074 0.000 0.776 77 G HN -0.233 7.896 8.290 -0.112 0.094 0.532 78 K N 1.040 121.373 120.400 -0.112 0.000 2.509 78 K HA 0.212 4.491 4.320 -0.067 0.000 0.205 78 K C 1.617 178.180 176.600 -0.061 0.000 1.336 78 K CA 0.006 56.237 56.287 -0.094 0.000 0.912 78 K CB 0.893 33.307 32.500 -0.144 0.000 1.568 78 K HN -0.612 7.552 8.250 -0.144 0.000 0.475 79 M N 0.802 120.367 119.600 -0.059 0.000 2.337 79 M HA -0.239 4.248 4.480 0.012 0.000 0.261 79 M C 0.890 177.176 176.300 -0.022 0.000 1.067 79 M CA 3.284 58.582 55.300 -0.003 0.000 1.074 79 M CB -0.526 32.108 32.600 0.056 0.000 1.395 79 M HN 0.146 8.363 8.290 -0.122 0.000 0.431 80 V N -1.175 118.720 119.914 -0.031 0.000 3.129 80 V HA -0.222 3.882 4.120 -0.027 0.000 0.259 80 V C 1.327 177.406 176.094 -0.024 0.000 1.116 80 V CA 1.344 63.627 62.300 -0.027 0.000 1.127 80 V CB -1.228 30.578 31.823 -0.028 0.000 0.742 80 V HN -0.250 7.871 8.190 -0.042 0.044 0.474 81 A N 1.509 124.314 122.820 -0.025 0.000 1.929 81 A HA -0.332 3.977 4.320 -0.018 0.000 0.216 81 A C 1.615 179.194 177.584 -0.009 0.000 1.176 81 A CA 3.536 55.562 52.037 -0.018 0.000 0.628 81 A CB -0.671 18.316 19.000 -0.022 0.000 0.816 81 A HN 0.625 8.554 8.150 -0.031 0.202 0.444 82 E N -1.174 119.022 120.200 -0.007 0.000 2.047 82 E HA -0.305 4.051 4.350 0.010 0.000 0.191 82 E C 2.290 178.895 176.600 0.009 0.000 0.987 82 E CA 2.896 59.299 56.400 0.004 0.000 0.799 82 E CB -0.043 29.658 29.700 0.001 0.000 0.752 82 E HN -0.757 7.595 8.360 -0.012 0.000 0.449 83 M N -1.548 118.050 119.600 -0.003 0.000 2.080 83 M HA -0.318 4.168 4.480 0.010 0.000 0.260 83 M C 2.905 179.205 176.300 0.000 0.000 1.068 83 M CA 3.780 59.080 55.300 -0.000 0.000 1.109 83 M CB -0.194 32.396 32.600 -0.016 0.000 1.342 83 M HN -0.728 7.555 8.290 -0.012 0.000 0.405 84 K N -1.113 119.281 120.400 -0.009 0.000 2.160 84 K HA -0.283 4.196 4.320 -0.026 -0.175 0.206 84 K C 1.648 178.245 176.600 -0.005 0.000 1.047 84 K CA 3.331 59.608 56.287 -0.016 0.000 0.930 84 K CB -0.038 32.452 32.500 -0.017 0.000 0.720 84 K HN -0.172 8.071 8.250 -0.012 0.000 0.450 85 A N -1.561 121.266 122.820 0.011 0.000 1.898 85 A HA -0.148 4.185 4.320 0.022 0.000 0.216 85 A C 2.223 179.842 177.584 0.058 0.000 1.181 85 A CA 2.891 54.946 52.037 0.029 0.000 0.620 85 A CB -0.929 18.091 19.000 0.034 0.000 0.819 85 A HN -0.767 7.264 8.150 0.009 0.124 0.442 86 V N -0.720 119.236 119.914 0.070 0.000 2.324 86 V HA -0.530 3.724 4.120 0.224 0.000 0.250 86 V C 2.247 178.397 176.094 0.092 0.000 1.060 86 V CA 4.307 66.690 62.300 0.137 0.000 1.042 86 V CB -0.778 31.104 31.823 0.099 0.000 0.650 86 V HN -0.328 7.810 8.190 0.051 0.082 0.450 87 G N -1.632 107.155 108.800 -0.021 0.000 2.459 87 G HA2 -0.292 3.559 3.960 -0.181 0.000 0.217 87 G HA3 -0.292 3.823 3.960 -0.100 -0.215 0.217 87 G C 2.492 177.373 174.900 -0.032 0.000 1.183 87 G CA 2.172 47.220 45.100 -0.087 0.000 0.776 87 G HN -0.454 7.818 8.290 -0.016 0.008 0.552 88 V N 3.381 123.292 119.914 -0.006 0.000 2.380 88 V HA -0.322 3.917 4.120 -0.020 -0.132 0.251 88 V C 2.777 178.882 176.094 0.019 0.000 1.063 88 V CA 2.568 64.868 62.300 0.001 0.000 1.055 88 V CB -1.039 30.792 31.823 0.015 0.000 0.657 88 V HN -0.643 7.479 8.190 -0.002 0.067 0.455 89 R N -0.064 120.488 120.500 0.086 0.000 2.066 89 R HA -0.262 4.191 4.340 0.187 0.000 0.232 89 R C 2.581 178.736 176.300 -0.241 0.000 1.131 89 R CA 2.575 58.780 56.100 0.176 0.000 0.955 89 R CB -0.841 29.695 30.300 0.393 0.000 0.851 89 R HN -0.090 8.130 8.270 0.111 0.117 0.432 90 H N -2.870 115.761 119.070 -0.732 0.000 2.543 90 H HA -0.139 2.479 4.556 -3.229 0.000 0.286 90 H C 1.409 176.358 175.328 -0.631 0.000 1.037 90 H CA 2.471 57.718 56.048 -1.335 0.000 1.250 90 H CB -0.481 28.944 29.762 -0.561 0.000 1.373 90 H HN 0.134 8.388 8.280 0.087 0.078 0.580 91 K N -1.383 118.884 120.400 -0.223 0.000 2.504 91 K HA -0.150 4.112 4.320 -0.097 0.000 0.195 91 K C 0.322 176.873 176.600 -0.081 0.000 1.036 91 K CA 0.430 56.651 56.287 -0.111 0.000 0.984 91 K CB 0.301 32.766 32.500 -0.059 0.000 0.788 91 K HN -0.536 7.413 8.250 -0.165 0.202 0.488 92 G N -1.196 107.562 108.800 -0.071 0.000 4.613 92 G HA2 0.189 4.146 3.960 -0.005 0.000 0.232 92 G HA3 0.189 4.172 3.960 0.039 0.000 0.232 92 G C -0.886 174.119 174.900 0.175 0.000 0.947 92 G CA -0.175 44.941 45.100 0.027 0.000 0.715 92 G HN -0.570 7.463 8.290 -0.148 0.168 0.518 93 Y N 0.336 120.580 120.300 -0.094 0.000 2.421 93 Y HA 0.111 4.593 4.550 -0.114 0.000 0.366 93 Y C 1.085 176.906 175.900 -0.133 0.000 1.360 93 Y CA -1.583 56.440 58.100 -0.129 0.000 1.663 93 Y CB 0.963 39.310 38.460 -0.188 0.000 1.677 93 Y HN -0.852 7.465 8.280 0.061 0.000 0.584 94 G N -1.556 107.238 108.800 -0.010 0.000 2.744 94 G HA2 -0.232 3.692 3.960 -0.061 0.000 0.211 94 G HA3 -0.232 3.671 3.960 -0.096 0.000 0.211 94 G C 0.028 174.866 174.900 -0.104 0.000 1.143 94 G CA 1.171 46.228 45.100 -0.072 0.000 0.788 94 G HN 0.572 8.817 8.290 -0.075 0.000 0.534 95 N N -2.793 115.835 118.700 -0.118 0.000 2.332 95 N HA -0.140 4.462 4.740 -0.230 0.000 0.190 95 N C -0.180 174.995 175.510 -0.557 0.000 1.117 95 N CA -0.611 52.291 53.050 -0.246 0.000 0.883 95 N CB 0.305 38.712 38.487 -0.133 0.000 1.089 95 N HN -0.179 8.118 8.380 -0.040 0.059 0.480 96 K N -3.861 116.358 120.400 -0.301 0.000 3.020 96 K HA -0.410 3.826 4.320 -0.139 0.000 0.266 96 K C -1.555 174.870 176.600 -0.291 0.000 1.067 96 K CA 1.676 57.791 56.287 -0.288 0.000 0.780 96 K CB -2.529 29.783 32.500 -0.313 0.000 1.220 96 K HN 0.078 8.254 8.250 -0.124 0.000 0.483 97 H N -5.185 113.875 119.070 -0.018 0.000 2.562 97 H HA 0.056 4.617 4.556 0.008 0.000 0.249 97 H C -1.488 173.839 175.328 -0.002 0.000 1.195 97 H CA -2.216 53.824 56.048 -0.013 0.000 0.938 97 H CB 0.305 30.042 29.762 -0.041 0.000 1.891 97 H HN -0.264 7.910 8.280 -0.122 0.033 0.595 98 I N -0.365 120.270 120.570 0.108 0.000 2.612 98 I HA -0.128 4.123 4.170 0.135 0.000 0.295 98 I C -1.060 175.174 176.117 0.195 0.000 1.011 98 I CA 0.370 61.758 61.300 0.146 0.000 1.326 98 I CB 0.568 38.640 38.000 0.120 0.000 1.427 98 I HN -0.051 8.193 8.210 0.057 0.000 0.537 99 K N 2.437 123.024 120.400 0.313 0.000 2.546 99 K HA 0.100 4.451 4.320 0.051 0.000 0.264 99 K C -0.705 175.951 176.600 0.092 0.000 0.937 99 K CA -0.812 55.588 56.287 0.189 0.000 0.833 99 K CB 3.221 35.886 32.500 0.274 0.000 1.378 99 K HN -0.191 8.333 8.250 0.457 0.000 0.432 100 A N 2.388 125.092 122.820 -0.194 0.000 2.208 100 A HA -0.051 3.651 4.320 -1.029 0.000 0.209 100 A C 0.711 178.256 177.584 -0.065 0.000 1.161 100 A CA 1.917 53.708 52.037 -0.411 0.000 0.782 100 A CB -0.406 18.344 19.000 -0.417 0.000 0.816 100 A HN 0.517 8.564 8.150 -0.171 0.000 0.477 101 E N -3.122 117.017 120.200 -0.102 0.000 2.150 101 E HA -0.233 4.054 4.350 -0.104 0.000 0.193 101 E C 0.781 177.313 176.600 -0.114 0.000 0.985 101 E CA 2.219 58.506 56.400 -0.188 0.000 0.814 101 E CB -0.676 28.782 29.700 -0.403 0.000 0.752 101 E HN 0.357 8.582 8.360 -0.126 0.059 0.466 102 Y N -3.596 116.898 120.300 0.322 0.000 2.475 102 Y HA -0.088 4.745 4.550 0.471 0.000 0.289 102 Y C 1.235 177.293 175.900 0.264 0.000 1.121 102 Y CA 1.562 59.922 58.100 0.433 0.000 1.257 102 Y CB 0.145 38.946 38.460 0.569 0.000 1.026 102 Y HN -0.838 7.515 8.280 0.155 0.020 0.555 103 F N 0.184 120.216 119.950 0.136 0.000 2.010 103 F HA -0.539 3.988 4.527 0.000 0.000 0.296 103 F C 1.828 177.607 175.800 -0.036 0.000 1.146 103 F CA 4.142 62.156 58.000 0.023 0.000 1.181 103 F CB -0.508 38.513 39.000 0.034 0.000 0.965 103 F HN -0.534 8.098 8.300 0.803 0.149 0.480 104 E N -1.871 118.458 120.200 0.216 0.000 2.055 104 E HA -0.432 3.980 4.350 0.103 0.000 0.209 104 E C -0.056 176.559 176.600 0.026 0.000 1.036 104 E CA 5.131 61.591 56.400 0.100 0.000 0.849 104 E CB -2.017 27.734 29.700 0.086 0.000 0.767 104 E HN -0.393 8.132 8.360 0.274 0.000 0.461 105 P HA -0.224 4.224 4.420 0.046 0.000 0.214 105 P C 1.104 178.301 177.300 -0.171 0.000 1.163 105 P CA 2.871 65.990 63.100 0.032 0.000 0.883 105 P CB -0.395 31.421 31.700 0.193 0.000 0.788 106 L N -3.241 117.698 121.223 -0.473 0.000 2.362 106 L HA -0.160 3.471 4.340 -1.182 0.000 0.219 106 L C 2.066 178.621 176.870 -0.526 0.000 1.134 106 L CA 2.142 56.384 54.840 -0.997 0.000 0.807 106 L CB -1.032 40.088 42.059 -1.565 0.000 0.927 106 L HN 0.375 8.299 8.230 -0.321 0.114 0.447 107 G N -2.066 106.570 108.800 -0.275 0.000 2.396 107 G HA2 -0.228 3.655 3.960 -0.128 0.000 0.214 107 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.214 107 G C 0.440 175.239 174.900 -0.169 0.000 1.166 107 G CA 1.242 46.261 45.100 -0.135 0.000 0.793 107 G HN 0.339 8.244 8.290 -0.204 0.262 0.533 108 A N 2.400 125.151 122.820 -0.115 0.000 1.873 108 A HA -0.377 3.889 4.320 -0.090 0.000 0.215 108 A C 1.747 179.264 177.584 -0.113 0.000 1.186 108 A CA 2.776 54.759 52.037 -0.090 0.000 0.616 108 A CB -0.195 18.786 19.000 -0.031 0.000 0.823 108 A HN 0.310 8.407 8.150 -0.088 0.000 0.442 109 S N -1.636 113.992 115.700 -0.121 0.000 2.469 109 S HA -0.311 4.124 4.470 -0.059 0.000 0.238 109 S C 1.720 176.220 174.600 -0.166 0.000 0.998 109 S CA 2.472 60.608 58.200 -0.107 0.000 0.957 109 S CB -0.128 63.021 63.200 -0.084 0.000 0.764 109 S HN -0.352 7.880 8.310 -0.130 0.000 0.514 110 L N 1.245 122.332 121.223 -0.227 0.000 2.095 110 L HA -0.157 4.053 4.340 -0.215 0.000 0.204 110 L C 0.809 177.538 176.870 -0.235 0.000 1.080 110 L CA 2.562 57.257 54.840 -0.242 0.000 0.759 110 L CB 0.092 41.991 42.059 -0.266 0.000 0.914 110 L HN -0.884 7.017 8.230 -0.241 0.184 0.439 111 L N -2.033 119.045 121.223 -0.242 0.000 2.131 111 L HA -0.304 3.978 4.340 -0.097 0.000 0.210 111 L C 2.324 179.149 176.870 -0.076 0.000 1.092 111 L CA 2.559 57.318 54.840 -0.135 0.000 0.759 111 L CB -0.550 41.441 42.059 -0.112 0.000 0.903 111 L HN -0.629 7.445 8.230 -0.260 0.000 0.435 112 S N -3.087 112.554 115.700 -0.099 0.000 2.453 112 S HA -0.232 4.220 4.470 -0.030 0.000 0.231 112 S C 0.467 174.958 174.600 -0.181 0.000 1.005 112 S CA 2.418 60.574 58.200 -0.074 0.000 0.949 112 S CB -0.018 63.155 63.200 -0.045 0.000 0.774 112 S HN -0.651 7.568 8.310 -0.115 0.022 0.510 113 A N -0.396 122.241 122.820 -0.306 0.000 1.984 113 A HA 0.027 3.482 4.320 -1.441 0.000 0.214 113 A C 2.142 179.449 177.584 -0.461 0.000 1.173 113 A CA 1.725 53.342 52.037 -0.700 0.000 0.673 113 A CB 0.188 18.924 19.000 -0.439 0.000 0.830 113 A HN -0.475 7.374 8.150 -0.227 0.166 0.453 114 M N -0.255 119.243 119.600 -0.170 0.000 2.149 114 M HA -0.419 4.050 4.480 -0.019 0.000 0.261 114 M C 1.947 178.274 176.300 0.044 0.000 1.064 114 M CA 4.262 59.564 55.300 0.003 0.000 1.102 114 M CB 0.162 32.889 32.600 0.212 0.000 1.369 114 M HN -0.238 7.961 8.290 -0.150 0.000 0.408 115 E N -1.880 118.345 120.200 0.041 0.000 2.267 115 E HA -0.393 3.984 4.350 0.046 0.000 0.197 115 E C 1.539 178.250 176.600 0.184 0.000 0.998 115 E CA 2.401 58.856 56.400 0.092 0.000 0.830 115 E CB -1.005 28.753 29.700 0.097 0.000 0.751 115 E HN -0.253 8.092 8.360 -0.002 0.014 0.491 116 H N -0.590 118.478 119.070 -0.002 0.000 2.352 116 H HA -0.257 4.294 4.556 -0.008 0.000 0.299 116 H C 2.850 178.171 175.328 -0.012 0.000 1.097 116 H CA 1.827 57.870 56.048 -0.008 0.000 1.311 116 H CB 0.193 29.950 29.762 -0.008 0.000 1.377 116 H HN -0.010 8.209 8.280 0.192 0.176 0.504 117 R N -0.250 120.327 120.500 0.128 0.000 2.051 117 R HA -0.141 4.225 4.340 0.044 0.000 0.225 117 R C 2.089 178.407 176.300 0.030 0.000 1.155 117 R CA 2.524 58.656 56.100 0.053 0.000 0.945 117 R CB 0.639 30.954 30.300 0.026 0.000 0.840 117 R HN -0.494 7.755 8.270 0.129 0.099 0.432 118 I N -5.635 114.950 120.570 0.024 0.000 3.771 118 I HA 0.247 4.414 4.170 -0.005 0.000 0.327 118 I C -1.338 174.779 176.117 -0.000 0.000 1.435 118 I CA -1.935 59.364 61.300 -0.002 0.000 1.259 118 I CB -1.528 36.453 38.000 -0.031 0.000 1.292 118 I HN -0.746 7.484 8.210 0.034 0.000 0.429 119 G N 0.966 109.776 108.800 0.018 0.000 2.202 119 G HA2 -0.325 3.684 3.960 0.028 0.000 0.251 119 G HA3 -0.325 3.586 3.960 0.013 0.057 0.251 119 G C 0.562 175.460 174.900 -0.005 0.000 1.219 119 G CA 0.600 45.709 45.100 0.015 0.000 0.943 119 G HN -0.670 7.536 8.290 0.026 0.100 0.465 120 G N 5.886 114.681 108.800 -0.009 0.000 2.345 120 G HA2 -0.304 3.648 3.960 -0.015 0.000 0.218 120 G HA3 -0.304 3.647 3.960 -0.015 0.000 0.218 120 G C 0.495 175.379 174.900 -0.027 0.000 1.058 120 G CA 0.446 45.536 45.100 -0.016 0.000 0.632 120 G HN 0.328 8.616 8.290 -0.005 0.000 0.508 121 K N 0.277 120.657 120.400 -0.033 0.000 2.314 121 K HA 0.035 4.328 4.320 -0.045 0.000 0.198 121 K C 0.209 176.763 176.600 -0.078 0.000 1.045 121 K CA -0.296 55.960 56.287 -0.051 0.000 0.988 121 K CB 0.852 33.322 32.500 -0.049 0.000 0.783 121 K HN -0.105 7.930 8.250 -0.027 0.199 0.484 122 M N 1.602 121.156 119.600 -0.076 0.000 2.869 122 M HA -0.182 4.193 4.480 -0.175 0.000 0.299 122 M C -1.238 175.012 176.300 -0.084 0.000 1.508 122 M CA 0.402 55.636 55.300 -0.109 0.000 1.551 122 M CB -0.843 31.713 32.600 -0.073 0.000 1.384 122 M HN -0.506 7.753 8.290 -0.051 0.000 0.491 123 N N 6.076 124.720 118.700 -0.094 0.000 2.374 123 N HA 0.059 4.771 4.740 -0.048 0.000 0.284 123 N C -0.108 175.364 175.510 -0.064 0.000 1.280 123 N CA -0.634 52.376 53.050 -0.065 0.000 0.963 123 N CB 0.423 38.873 38.487 -0.062 0.000 1.141 123 N HN -0.357 7.938 8.380 -0.117 0.015 0.565 124 A N -0.810 121.983 122.820 -0.044 0.000 1.902 124 A HA -0.233 4.070 4.320 -0.027 0.000 0.217 124 A C 1.764 179.323 177.584 -0.042 0.000 1.181 124 A CA 3.212 55.229 52.037 -0.033 0.000 0.623 124 A CB -0.850 18.138 19.000 -0.020 0.000 0.818 124 A HN 0.426 8.554 8.150 -0.037 0.000 0.443 125 A N -1.716 121.074 122.820 -0.051 0.000 2.019 125 A HA -0.219 4.082 4.320 -0.031 0.000 0.219 125 A C 2.033 179.557 177.584 -0.101 0.000 1.164 125 A CA 2.719 54.723 52.037 -0.055 0.000 0.644 125 A CB -0.970 17.998 19.000 -0.053 0.000 0.805 125 A HN 0.414 8.535 8.150 -0.049 0.000 0.449 126 A N -0.775 121.951 122.820 -0.156 0.000 1.855 126 A HA -0.240 3.833 4.320 -0.411 0.000 0.215 126 A C 1.796 179.235 177.584 -0.242 0.000 1.191 126 A CA 2.973 54.824 52.037 -0.311 0.000 0.613 126 A CB -0.416 18.388 19.000 -0.326 0.000 0.829 126 A HN -0.554 7.483 8.150 -0.129 0.036 0.442 127 K N -3.281 117.056 120.400 -0.105 0.000 2.217 127 K HA -0.281 4.077 4.320 0.063 0.000 0.202 127 K C 1.638 178.267 176.600 0.049 0.000 1.051 127 K CA 2.542 58.831 56.287 0.004 0.000 0.952 127 K CB -0.369 32.128 32.500 -0.006 0.000 0.736 127 K HN -0.509 7.680 8.250 -0.101 0.000 0.453 128 D N 0.437 120.849 120.400 0.020 0.000 2.120 128 D HA -0.181 4.492 4.640 0.054 0.000 0.202 128 D C 1.624 177.978 176.300 0.089 0.000 0.972 128 D CA 2.776 56.804 54.000 0.047 0.000 0.837 128 D CB 0.333 41.145 40.800 0.020 0.000 0.989 128 D HN 0.161 8.316 8.370 -0.017 0.204 0.469 129 A N -0.025 122.834 122.820 0.065 0.000 1.883 129 A HA -0.309 4.079 4.320 0.114 0.000 0.217 129 A C 2.166 179.937 177.584 0.311 0.000 1.186 129 A CA 3.245 55.355 52.037 0.121 0.000 0.624 129 A CB -0.629 18.385 19.000 0.024 0.000 0.822 129 A HN 0.364 8.390 8.150 0.004 0.126 0.444 130 W N -2.692 118.672 121.300 0.107 0.000 2.436 130 W HA -0.250 4.597 4.660 0.312 0.000 0.284 130 W C 1.797 178.406 176.519 0.149 0.000 1.225 130 W CA 2.111 59.569 57.345 0.188 0.000 1.271 130 W CB -0.970 28.542 29.460 0.087 0.000 1.114 130 W HN -0.265 8.065 8.180 0.249 0.000 0.559 131 A N -1.630 121.354 122.820 0.274 0.000 2.067 131 A HA -0.182 4.201 4.320 0.105 0.000 0.219 131 A C 1.206 178.894 177.584 0.173 0.000 1.158 131 A CA 2.659 54.789 52.037 0.155 0.000 0.661 131 A CB -1.126 17.930 19.000 0.093 0.000 0.801 131 A HN -0.139 7.949 8.150 0.250 0.211 0.452 132 A N -4.065 118.869 122.820 0.189 0.000 2.044 132 A HA -0.127 4.265 4.320 0.121 0.000 0.213 132 A C 1.063 178.749 177.584 0.171 0.000 1.169 132 A CA 1.685 53.811 52.037 0.150 0.000 0.724 132 A CB 0.440 19.512 19.000 0.121 0.000 0.840 132 A HN -0.341 7.792 8.150 0.214 0.146 0.463 133 A N -0.399 122.567 122.820 0.244 0.000 1.903 133 A HA -0.061 4.338 4.320 0.133 0.000 0.213 133 A C 1.637 179.319 177.584 0.163 0.000 1.185 133 A CA 2.478 54.636 52.037 0.201 0.000 0.628 133 A CB -0.340 18.831 19.000 0.284 0.000 0.830 133 A HN -0.320 7.915 8.150 0.313 0.103 0.446 134 Y N -1.562 118.770 120.300 0.053 0.000 2.315 134 Y HA -0.498 4.041 4.550 -0.018 0.000 0.288 134 Y C 2.020 177.939 175.900 0.031 0.000 1.154 134 Y CA 3.929 62.036 58.100 0.011 0.000 1.229 134 Y CB -0.418 38.043 38.460 0.001 0.000 0.980 134 Y HN 0.574 9.069 8.280 0.554 0.118 0.540 135 A N -1.141 121.791 122.820 0.186 0.000 1.877 135 A HA -0.322 4.073 4.320 0.125 0.000 0.216 135 A C 1.858 179.485 177.584 0.071 0.000 1.186 135 A CA 2.971 55.079 52.037 0.118 0.000 0.620 135 A CB -0.765 18.296 19.000 0.102 0.000 0.822 135 A HN 0.101 8.350 8.150 0.214 0.030 0.443 136 D N -1.098 119.334 120.400 0.052 0.000 2.224 136 D HA -0.129 4.524 4.640 0.021 0.000 0.205 136 D C 2.204 178.500 176.300 -0.007 0.000 0.965 136 D CA 2.885 56.898 54.000 0.021 0.000 0.852 136 D CB -0.209 40.604 40.800 0.020 0.000 0.947 136 D HN -0.575 7.837 8.370 0.069 0.000 0.494 137 I N 0.126 120.672 120.570 -0.041 0.000 2.110 137 I HA -0.497 3.616 4.170 -0.095 0.000 0.236 137 I C 1.774 177.872 176.117 -0.032 0.000 1.068 137 I CA 4.120 65.359 61.300 -0.101 0.000 1.333 137 I CB 0.294 38.127 38.000 -0.278 0.000 1.054 137 I HN -0.206 7.869 8.210 -0.032 0.115 0.402 138 S N -0.606 115.106 115.700 0.021 0.000 2.355 138 S HA -0.238 4.356 4.470 0.207 0.000 0.222 138 S C 2.925 177.603 174.600 0.130 0.000 1.031 138 S CA 3.704 62.006 58.200 0.170 0.000 0.993 138 S CB -0.269 63.087 63.200 0.260 0.000 0.859 138 S HN 0.085 8.396 8.310 0.002 0.000 0.453 139 G N 1.561 110.407 108.800 0.077 0.000 2.485 139 G HA2 -0.305 3.657 3.960 0.004 0.000 0.221 139 G HA3 -0.305 3.741 3.960 0.022 -0.073 0.221 139 G C -0.167 174.729 174.900 -0.007 0.000 1.115 139 G CA 1.835 46.948 45.100 0.022 0.000 0.751 139 G HN 0.032 8.371 8.290 0.081 0.000 0.567 140 A N -0.492 122.328 122.820 0.000 0.000 2.119 140 A HA -0.128 4.179 4.320 -0.021 0.000 0.216 140 A C 0.482 178.054 177.584 -0.020 0.000 1.152 140 A CA 1.582 53.609 52.037 -0.015 0.000 0.708 140 A CB -0.167 18.823 19.000 -0.016 0.000 0.805 140 A HN -0.555 7.471 8.150 0.011 0.130 0.460 141 L N -1.578 119.642 121.223 -0.004 0.000 2.375 141 L HA 0.082 4.527 4.340 -0.021 -0.118 0.215 141 L C 0.948 177.752 176.870 -0.109 0.000 1.108 141 L CA 1.543 56.374 54.840 -0.015 0.000 0.830 141 L CB 1.038 43.153 42.059 0.092 0.000 0.959 141 L HN 0.079 8.130 8.230 0.026 0.194 0.457 142 I N -2.026 118.449 120.570 -0.159 0.000 2.830 142 I HA -0.368 3.571 4.170 -0.385 0.000 0.263 142 I C 1.427 177.451 176.117 -0.155 0.000 1.230 142 I CA 1.629 62.774 61.300 -0.257 0.000 1.480 142 I CB -1.810 36.035 38.000 -0.257 0.000 1.095 142 I HN -0.289 7.860 8.210 -0.101 0.000 0.455 143 S N 0.834 116.474 115.700 -0.100 0.000 2.349 143 S HA -0.341 4.088 4.470 -0.069 0.000 0.216 143 S C 1.178 175.737 174.600 -0.068 0.000 1.033 143 S CA 4.095 62.253 58.200 -0.071 0.000 1.021 143 S CB -0.053 63.117 63.200 -0.049 0.000 0.968 143 S HN -0.075 8.136 8.310 -0.086 0.048 0.426 144 G N -1.973 106.792 108.800 -0.058 0.000 2.509 144 G HA2 -0.111 3.826 3.960 -0.038 0.000 0.218 144 G HA3 -0.111 4.089 3.960 -0.032 -0.260 0.218 144 G C -0.236 174.625 174.900 -0.064 0.000 1.124 144 G CA 0.268 45.340 45.100 -0.046 0.000 0.776 144 G HN 0.061 8.319 8.290 -0.054 0.000 0.547 145 L N 0.092 121.253 121.223 -0.103 0.000 2.456 145 L HA -0.227 4.221 4.340 -0.111 -0.175 0.266 145 L C -0.567 176.240 176.870 -0.105 0.000 1.258 145 L CA 0.545 55.305 54.840 -0.133 0.000 0.823 145 L CB 0.751 42.665 42.059 -0.243 0.000 1.100 145 L HN -0.783 7.238 8.230 -0.115 0.140 0.531 146 Q N -2.970 116.772 119.800 -0.096 0.000 2.395 146 Q HA -0.438 3.870 4.340 -0.055 0.000 0.326 146 Q C -1.394 174.574 176.000 -0.053 0.000 1.302 146 Q CA 1.153 56.915 55.803 -0.068 0.000 0.949 146 Q CB -1.382 27.310 28.738 -0.077 0.000 1.204 146 Q HN 0.403 8.612 8.270 -0.101 0.000 0.444 147 S N 0.000 115.672 115.700 -0.047 0.000 2.498 147 S HA 0.000 4.449 4.470 -0.035 0.000 0.327 147 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 147 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 147 S HN 0.000 8.273 8.310 -0.052 0.005 0.517