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 3ct6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYGIVIVSH SPEIASGLKK LIREVAKNIS LTAIGGLENG EIGTSFDRVM DATA SEQUENCE NAIEENEADN LLTFFDLGSA RMNLDLVSEM TDKELTIFNV PLIEGAYTAS DATA SEQUENCE ALLEAGATFE AIKEQLEKML IEKRSHHHHH 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 4.333 4.480 -0.246 0.000 0.227 1 M C 0.000 176.128 176.300 -0.287 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.213 0.000 0.988 1 M CB 0.000 32.485 32.600 -0.192 0.000 1.302 2 T N 0.355 114.716 114.554 -0.320 0.000 2.940 2 T HA 0.279 4.532 4.350 -0.161 0.000 0.288 2 T C -1.666 172.761 174.700 -0.456 0.000 1.033 2 T CA -1.161 60.789 62.100 -0.249 0.000 1.033 2 T CB 2.381 71.195 68.868 -0.090 0.000 1.079 2 T HN -0.147 7.919 8.240 -0.290 0.000 0.496 3 Y N -0.774 119.496 120.300 -0.050 0.000 2.468 3 Y HA 0.713 5.456 4.550 -0.078 -0.240 0.342 3 Y C -0.417 175.478 175.900 -0.009 0.000 1.021 3 Y CA -1.647 56.423 58.100 -0.050 0.000 1.079 3 Y CB 3.825 42.258 38.460 -0.045 0.000 1.226 3 Y HN 0.123 8.467 8.280 0.107 0.000 0.460 4 G N -0.698 108.201 108.800 0.166 0.000 2.725 4 G HA2 0.548 4.643 3.960 0.114 0.000 0.288 4 G HA3 0.548 4.718 3.960 0.081 -0.162 0.288 4 G C -2.702 172.299 174.900 0.168 0.000 1.399 4 G CA -1.168 44.006 45.100 0.123 0.000 0.859 4 G HN 0.378 8.773 8.290 0.174 0.000 0.479 5 I N -1.333 119.328 120.570 0.152 0.000 2.474 5 I HA 0.805 5.348 4.170 0.307 -0.189 0.294 5 I C -1.524 174.703 176.117 0.182 0.000 1.005 5 I CA -2.566 58.867 61.300 0.221 0.000 1.113 5 I CB 2.353 40.457 38.000 0.174 0.000 1.289 5 I HN 0.300 8.578 8.210 0.114 0.000 0.436 6 V N 6.293 126.350 119.914 0.238 0.000 2.531 6 V HA 0.611 5.005 4.120 0.129 -0.196 0.301 6 V C -1.423 174.822 176.094 0.252 0.000 1.034 6 V CA -1.893 60.512 62.300 0.174 0.000 0.865 6 V CB 2.710 34.595 31.823 0.104 0.000 0.995 6 V HN 0.505 8.882 8.190 0.313 0.000 0.424 7 I N 7.428 128.106 120.570 0.180 0.000 2.354 7 I HA 0.274 4.722 4.170 0.261 -0.122 0.292 7 I C -1.475 174.720 176.117 0.129 0.000 0.989 7 I CA -0.703 60.707 61.300 0.182 0.000 1.188 7 I CB 2.203 40.273 38.000 0.116 0.000 1.342 7 I HN 0.430 8.719 8.210 0.131 0.000 0.457 8 V N 8.108 128.118 119.914 0.159 0.000 2.487 8 V HA 0.708 5.051 4.120 0.061 -0.186 0.298 8 V C -1.453 174.719 176.094 0.131 0.000 1.028 8 V CA -1.618 60.748 62.300 0.109 0.000 0.860 8 V CB 2.813 34.692 31.823 0.094 0.000 0.991 8 V HN 0.380 8.701 8.190 0.219 0.000 0.427 9 S N 4.853 120.597 115.700 0.074 0.000 2.632 9 S HA 0.467 5.312 4.470 0.173 -0.271 0.289 9 S C 0.006 174.627 174.600 0.035 0.000 1.115 9 S CA -2.601 55.660 58.200 0.101 0.000 0.889 9 S CB 2.579 65.825 63.200 0.076 0.000 1.116 9 S HN -0.043 8.290 8.310 0.039 0.000 0.486 10 H N 2.335 121.362 119.070 -0.073 0.000 2.524 10 H HA 0.065 4.608 4.556 -0.177 -0.093 0.282 10 H C 0.129 175.391 175.328 -0.110 0.000 1.016 10 H CA 2.819 58.776 56.048 -0.153 0.000 1.270 10 H CB 0.640 30.248 29.762 -0.257 0.000 1.394 10 H HN 0.216 9.162 8.280 0.355 -0.453 0.568 11 S N -2.825 112.904 115.700 0.050 0.000 2.449 11 S HA 0.411 4.886 4.470 0.008 0.000 0.310 11 S C -1.177 173.428 174.600 0.009 0.000 1.096 11 S CA -4.191 54.020 58.200 0.019 0.000 1.095 11 S CB 0.841 64.052 63.200 0.019 0.000 1.007 11 S HN -0.713 7.583 8.310 0.068 0.055 0.474 12 P HA -0.121 4.298 4.420 -0.002 0.000 0.218 12 P C 1.214 178.516 177.300 0.004 0.000 1.149 12 P CA 2.028 65.128 63.100 -0.001 0.000 0.817 12 P CB 0.506 32.203 31.700 -0.005 0.000 0.785 13 E N -1.270 118.933 120.200 0.005 0.000 2.107 13 E HA -0.224 4.129 4.350 0.005 0.000 0.191 13 E C 2.575 179.179 176.600 0.007 0.000 0.982 13 E CA 2.705 59.108 56.400 0.005 0.000 0.809 13 E CB -0.378 29.325 29.700 0.005 0.000 0.756 13 E HN -0.550 7.793 8.360 0.004 0.020 0.459 14 I N 0.030 120.606 120.570 0.009 0.000 2.179 14 I HA -0.513 3.661 4.170 0.006 0.000 0.242 14 I C 1.599 177.726 176.117 0.016 0.000 1.088 14 I CA 3.660 64.966 61.300 0.011 0.000 1.357 14 I CB -0.228 37.780 38.000 0.015 0.000 1.051 14 I HN -0.508 7.708 8.210 0.010 0.000 0.409 15 A N -1.225 121.607 122.820 0.020 0.000 1.877 15 A HA -0.385 3.955 4.320 0.032 0.000 0.216 15 A C 2.037 179.632 177.584 0.019 0.000 1.186 15 A CA 3.392 55.444 52.037 0.025 0.000 0.620 15 A CB -1.024 17.989 19.000 0.022 0.000 0.822 15 A HN -0.331 7.830 8.150 0.019 0.000 0.443 16 S N -1.745 113.963 115.700 0.013 0.000 2.368 16 S HA -0.260 4.217 4.470 0.011 0.000 0.224 16 S C 2.378 176.984 174.600 0.011 0.000 1.029 16 S CA 3.016 61.222 58.200 0.011 0.000 0.988 16 S CB -0.299 62.905 63.200 0.007 0.000 0.838 16 S HN -0.319 7.997 8.310 0.011 0.000 0.462 17 G N 0.662 109.468 108.800 0.009 0.000 2.408 17 G HA2 -0.197 3.768 3.960 0.008 0.000 0.217 17 G HA3 -0.197 3.766 3.960 0.004 0.000 0.217 17 G C 0.831 175.738 174.900 0.012 0.000 1.150 17 G CA 1.864 46.969 45.100 0.008 0.000 0.776 17 G HN -0.063 8.232 8.290 0.009 0.000 0.542 18 L N 1.622 122.854 121.223 0.014 0.000 2.056 18 L HA -0.213 4.142 4.340 0.024 0.000 0.207 18 L C 1.184 178.073 176.870 0.032 0.000 1.078 18 L CA 2.363 57.217 54.840 0.023 0.000 0.749 18 L CB -0.340 41.730 42.059 0.017 0.000 0.901 18 L HN -0.148 8.090 8.230 0.013 0.000 0.433 19 K N -0.979 119.435 120.400 0.024 0.000 2.032 19 K HA -0.505 3.826 4.320 0.017 0.000 0.209 19 K C 2.177 178.789 176.600 0.019 0.000 1.048 19 K CA 3.990 60.288 56.287 0.019 0.000 0.927 19 K CB -0.227 32.282 32.500 0.017 0.000 0.712 19 K HN -0.391 7.872 8.250 0.022 0.000 0.441 20 K N -1.374 119.038 120.400 0.020 0.000 2.057 20 K HA -0.327 4.002 4.320 0.015 0.000 0.207 20 K C 2.669 179.289 176.600 0.034 0.000 1.049 20 K CA 3.040 59.339 56.287 0.020 0.000 0.931 20 K CB -0.097 32.412 32.500 0.015 0.000 0.714 20 K HN -0.565 7.696 8.250 0.018 0.000 0.440 21 L N -0.408 120.845 121.223 0.051 0.000 2.012 21 L HA -0.298 4.090 4.340 0.080 0.000 0.210 21 L C 2.260 179.228 176.870 0.163 0.000 1.073 21 L CA 2.932 57.829 54.840 0.096 0.000 0.748 21 L CB -0.193 41.914 42.059 0.080 0.000 0.891 21 L HN -0.347 7.908 8.230 0.041 0.000 0.431 22 I N -0.886 119.752 120.570 0.113 0.000 2.286 22 I HA -0.533 3.605 4.170 -0.055 0.000 0.248 22 I C 2.088 178.178 176.117 -0.045 0.000 1.115 22 I CA 3.755 65.054 61.300 -0.003 0.000 1.392 22 I CB -0.402 37.572 38.000 -0.044 0.000 1.065 22 I HN -0.079 8.186 8.210 0.092 0.000 0.418 23 R N -2.406 118.088 120.500 -0.010 0.000 2.241 23 R HA -0.198 4.284 4.340 -0.032 -0.162 0.224 23 R C 1.196 177.489 176.300 -0.012 0.000 1.101 23 R CA 0.918 57.007 56.100 -0.017 0.000 0.995 23 R CB -1.169 29.128 30.300 -0.005 0.000 0.870 23 R HN -0.357 7.918 8.270 0.007 0.000 0.463 24 E N -2.791 117.415 120.200 0.010 0.000 2.274 24 E HA -0.157 4.199 4.350 0.009 0.000 0.194 24 E C 1.128 177.725 176.600 -0.005 0.000 0.996 24 E CA 2.088 58.498 56.400 0.017 0.000 0.840 24 E CB 0.071 29.802 29.700 0.052 0.000 0.772 24 E HN -0.659 7.684 8.360 0.030 0.035 0.491 25 V N -3.172 116.708 119.914 -0.056 0.000 3.635 25 V HA 0.071 4.152 4.120 -0.065 0.000 0.266 25 V C -1.445 174.572 176.094 -0.127 0.000 1.316 25 V CA -0.764 61.469 62.300 -0.111 0.000 1.060 25 V CB 1.674 33.356 31.823 -0.236 0.000 0.820 25 V HN -0.370 7.630 8.190 -0.071 0.147 0.447 26 A N -0.022 122.729 122.820 -0.115 0.000 3.127 26 A HA 0.263 4.737 4.320 -0.088 -0.207 0.319 26 A C -1.716 175.833 177.584 -0.059 0.000 1.104 26 A CA -0.262 51.715 52.037 -0.099 0.000 0.802 26 A CB -0.690 18.226 19.000 -0.139 0.000 1.193 26 A HN -0.324 7.766 8.150 -0.099 0.000 0.479 27 K N 2.812 123.188 120.400 -0.041 0.000 2.228 27 K HA -0.133 4.173 4.320 -0.023 0.000 0.202 27 K C 0.218 176.807 176.600 -0.019 0.000 1.051 27 K CA 2.133 58.405 56.287 -0.025 0.000 0.960 27 K CB 0.077 32.566 32.500 -0.019 0.000 0.743 27 K HN 0.041 8.389 8.250 -0.042 -0.124 0.458 28 N N -2.588 116.100 118.700 -0.019 0.000 2.322 28 N HA -0.021 4.714 4.740 -0.008 0.000 0.181 28 N C -0.071 175.436 175.510 -0.006 0.000 1.088 28 N CA 0.819 53.862 53.050 -0.011 0.000 0.885 28 N CB 1.389 39.870 38.487 -0.010 0.000 1.013 28 N HN -0.678 8.065 8.380 -0.025 -0.377 0.472 29 I N -3.929 116.636 120.570 -0.008 0.000 2.938 29 I HA 0.030 4.207 4.170 0.012 0.000 0.285 29 I C -0.411 175.713 176.117 0.010 0.000 1.182 29 I CA -0.042 61.260 61.300 0.004 0.000 1.388 29 I CB 0.554 38.554 38.000 0.001 0.000 1.390 29 I HN -0.873 7.450 8.210 -0.018 -0.124 0.600 30 S N 3.174 118.888 115.700 0.022 0.000 2.430 30 S HA -0.029 4.450 4.470 0.014 0.000 0.282 30 S C -1.349 173.270 174.600 0.033 0.000 1.186 30 S CA -0.051 58.162 58.200 0.022 0.000 1.060 30 S CB 0.058 63.271 63.200 0.022 0.000 0.966 30 S HN 0.548 8.876 8.310 0.030 0.000 0.501 31 L N 8.682 129.920 121.223 0.025 0.000 2.438 31 L HA 0.850 5.433 4.340 0.050 -0.214 0.270 31 L C -2.065 174.822 176.870 0.028 0.000 0.972 31 L CA -0.958 53.902 54.840 0.033 0.000 0.831 31 L CB 4.372 46.441 42.059 0.017 0.000 1.273 31 L HN 0.095 8.336 8.230 0.017 0.000 0.405 32 T N 1.347 115.925 114.554 0.039 0.000 2.906 32 T HA 0.390 4.752 4.350 0.021 0.000 0.295 32 T C -2.311 172.414 174.700 0.040 0.000 1.075 32 T CA -2.315 59.802 62.100 0.029 0.000 1.005 32 T CB 2.980 71.859 68.868 0.017 0.000 1.136 32 T HN 0.392 8.664 8.240 0.054 0.000 0.498 33 A N 1.454 124.290 122.820 0.028 0.000 2.517 33 A HA 0.724 5.285 4.320 0.047 -0.213 0.297 33 A C -2.125 175.469 177.584 0.017 0.000 1.050 33 A CA -0.636 51.421 52.037 0.033 0.000 0.694 33 A CB 2.998 22.017 19.000 0.032 0.000 1.277 33 A HN 0.303 8.464 8.150 0.018 0.000 0.400 34 I N -0.357 120.222 120.570 0.015 0.000 2.841 34 I HA 0.214 4.382 4.170 -0.002 0.000 0.298 34 I C -2.471 173.642 176.117 -0.006 0.000 1.304 34 I CA -0.887 60.411 61.300 -0.002 0.000 1.019 34 I CB 4.913 42.901 38.000 -0.019 0.000 1.282 34 I HN 0.405 8.631 8.210 0.026 0.000 0.432 35 G N 2.965 111.756 108.800 -0.015 0.000 2.690 35 G HA2 0.635 4.780 3.960 -0.040 0.000 0.293 35 G HA3 0.635 4.660 3.960 -0.011 -0.072 0.293 35 G C -1.944 172.933 174.900 -0.039 0.000 1.399 35 G CA -0.921 44.163 45.100 -0.026 0.000 0.890 35 G HN 0.088 8.369 8.290 -0.014 0.000 0.485 36 G N 0.183 108.944 108.800 -0.064 0.000 2.758 36 G HA2 -0.340 3.818 3.960 -0.073 0.000 0.686 36 G HA3 -0.340 3.595 3.960 -0.042 0.000 0.686 36 G C -0.965 173.899 174.900 -0.060 0.000 1.389 36 G CA -0.480 44.583 45.100 -0.061 0.000 0.845 36 G HN -0.357 7.881 8.290 -0.087 0.000 0.572 37 L N -0.597 120.598 121.223 -0.047 0.000 2.439 37 L HA -0.112 4.210 4.340 -0.029 0.000 0.259 37 L C 1.414 178.275 176.870 -0.015 0.000 1.129 37 L CA -1.338 53.486 54.840 -0.028 0.000 0.803 37 L CB 0.300 42.350 42.059 -0.014 0.000 1.161 37 L HN 0.168 8.369 8.230 -0.048 0.000 0.462 38 E N 1.084 121.282 120.200 -0.004 0.000 2.118 38 E HA -0.302 4.046 4.350 -0.003 0.000 0.195 38 E C -0.060 176.541 176.600 0.002 0.000 0.992 38 E CA 2.777 59.177 56.400 0.001 0.000 0.804 38 E CB -0.145 29.560 29.700 0.008 0.000 0.741 38 E HN 0.574 8.934 8.360 -0.000 0.000 0.458 39 N N -4.009 114.693 118.700 0.003 0.000 2.461 39 N HA -0.073 4.671 4.740 0.008 0.000 0.188 39 N C -0.009 175.502 175.510 0.002 0.000 1.134 39 N CA -0.504 52.550 53.050 0.006 0.000 0.878 39 N CB -0.563 37.932 38.487 0.012 0.000 0.972 39 N HN -0.335 8.019 8.380 0.003 0.028 0.456 40 G N -0.617 108.180 108.800 -0.005 0.000 2.195 40 G HA2 -0.468 3.486 3.960 -0.010 0.000 0.246 40 G HA3 -0.468 3.490 3.960 -0.004 0.000 0.246 40 G C -0.440 174.447 174.900 -0.023 0.000 0.984 40 G CA -0.062 45.032 45.100 -0.010 0.000 0.633 40 G HN -0.274 7.818 8.290 -0.007 0.194 0.525 41 E N 0.553 120.734 120.200 -0.032 0.000 2.404 41 E HA -0.082 4.212 4.350 -0.093 0.000 0.261 41 E C -0.026 176.530 176.600 -0.073 0.000 1.074 41 E CA -0.215 56.141 56.400 -0.073 0.000 0.917 41 E CB 0.919 30.574 29.700 -0.075 0.000 0.965 41 E HN -0.381 8.204 8.360 -0.021 -0.237 0.433 42 I N 0.967 121.476 120.570 -0.103 0.000 2.683 42 I HA -0.240 4.026 4.170 -0.053 -0.128 0.286 42 I C 0.786 176.867 176.117 -0.060 0.000 1.175 42 I CA 1.558 62.819 61.300 -0.065 0.000 1.429 42 I CB -0.245 37.731 38.000 -0.040 0.000 1.371 42 I HN 0.309 8.428 8.210 -0.152 0.000 0.569 43 G N 6.642 115.346 108.800 -0.160 0.000 2.356 43 G HA2 -0.007 3.554 3.960 -0.665 0.000 0.288 43 G HA3 -0.007 3.867 3.960 -0.144 0.000 0.288 43 G C -2.794 171.875 174.900 -0.385 0.000 1.302 43 G CA 0.272 45.170 45.100 -0.336 0.000 0.887 43 G HN 0.277 8.486 8.290 -0.136 0.000 0.521 44 T N -3.614 110.708 114.554 -0.387 0.000 2.906 44 T HA 0.322 4.540 4.350 -0.219 0.000 0.295 44 T C -1.297 173.333 174.700 -0.117 0.000 1.061 44 T CA -2.067 59.871 62.100 -0.270 0.000 1.000 44 T CB 2.781 71.443 68.868 -0.343 0.000 1.103 44 T HN -0.037 7.990 8.240 -0.355 0.000 0.486 45 S N 1.998 117.657 115.700 -0.068 0.000 2.599 45 S HA 0.273 4.851 4.470 0.031 -0.090 0.287 45 S C 0.207 174.826 174.600 0.031 0.000 1.105 45 S CA -1.576 56.631 58.200 0.010 0.000 0.899 45 S CB 2.756 65.973 63.200 0.028 0.000 1.100 45 S HN -0.119 8.141 8.310 -0.084 0.000 0.482 46 F N 3.778 123.702 119.950 -0.044 0.000 2.095 46 F HA -0.303 4.308 4.527 -0.047 -0.112 0.298 46 F C 0.777 176.557 175.800 -0.033 0.000 1.104 46 F CA 4.131 62.108 58.000 -0.039 0.000 1.232 46 F CB 0.478 39.460 39.000 -0.031 0.000 0.987 46 F HN 0.447 8.891 8.300 0.240 0.000 0.475 47 D N -1.997 118.503 120.400 0.167 0.000 2.117 47 D HA -0.289 4.391 4.640 0.067 0.000 0.198 47 D C 2.467 178.733 176.300 -0.056 0.000 0.982 47 D CA 3.770 57.810 54.000 0.067 0.000 0.828 47 D CB -0.744 40.124 40.800 0.113 0.000 0.967 47 D HN 0.216 8.728 8.370 0.237 0.000 0.464 48 R N -0.310 120.163 120.500 -0.046 0.000 2.090 48 R HA -0.211 4.101 4.340 -0.047 0.000 0.228 48 R C 2.543 178.785 176.300 -0.097 0.000 1.110 48 R CA 3.209 59.274 56.100 -0.059 0.000 0.973 48 R CB 0.186 30.460 30.300 -0.043 0.000 0.869 48 R HN -0.730 7.528 8.270 -0.020 0.000 0.440 49 V N 0.908 120.738 119.914 -0.140 0.000 2.343 49 V HA -0.558 3.491 4.120 -0.118 0.000 0.247 49 V C 1.448 177.412 176.094 -0.216 0.000 1.051 49 V CA 4.460 66.660 62.300 -0.168 0.000 1.036 49 V CB -0.120 31.589 31.823 -0.191 0.000 0.654 49 V HN -0.249 7.860 8.190 -0.135 0.000 0.451 50 M N -0.397 118.998 119.600 -0.342 0.000 2.108 50 M HA -0.419 3.867 4.480 -0.324 0.000 0.261 50 M C 1.327 177.529 176.300 -0.163 0.000 1.066 50 M CA 2.159 57.264 55.300 -0.325 0.000 1.107 50 M CB -0.709 31.609 32.600 -0.470 0.000 1.356 50 M HN 0.191 8.231 8.290 -0.416 0.000 0.406 51 N N -0.520 118.111 118.700 -0.116 0.000 2.104 51 N HA -0.360 4.346 4.740 -0.057 0.000 0.190 51 N C 2.201 177.677 175.510 -0.056 0.000 1.024 51 N CA 3.106 56.116 53.050 -0.066 0.000 0.853 51 N CB -0.633 37.827 38.487 -0.045 0.000 1.008 51 N HN -0.239 8.066 8.380 -0.125 0.000 0.424 52 A N -0.159 122.625 122.820 -0.060 0.000 1.933 52 A HA -0.256 4.048 4.320 -0.026 0.000 0.218 52 A C 1.952 179.514 177.584 -0.037 0.000 1.175 52 A CA 2.851 54.865 52.037 -0.038 0.000 0.628 52 A CB -0.463 18.520 19.000 -0.027 0.000 0.814 52 A HN -0.529 7.577 8.150 -0.073 0.000 0.444 53 I N -1.994 118.540 120.570 -0.061 0.000 2.163 53 I HA -0.409 3.737 4.170 -0.040 0.000 0.240 53 I C 2.111 178.198 176.117 -0.050 0.000 1.081 53 I CA 1.985 63.250 61.300 -0.058 0.000 1.353 53 I CB -1.452 36.493 38.000 -0.092 0.000 1.054 53 I HN -0.375 7.785 8.210 -0.083 0.000 0.407 54 E N -1.537 118.630 120.200 -0.056 0.000 2.150 54 E HA -0.236 4.089 4.350 -0.042 0.000 0.193 54 E C 2.869 179.450 176.600 -0.031 0.000 0.985 54 E CA 2.092 58.467 56.400 -0.042 0.000 0.814 54 E CB -0.652 29.023 29.700 -0.042 0.000 0.752 54 E HN -0.086 8.233 8.360 -0.068 0.000 0.466 55 E N -2.383 117.800 120.200 -0.028 0.000 2.285 55 E HA -0.214 4.126 4.350 -0.018 0.000 0.194 55 E C -0.145 176.447 176.600 -0.014 0.000 0.997 55 E CA 0.889 57.278 56.400 -0.019 0.000 0.845 55 E CB -0.045 29.645 29.700 -0.016 0.000 0.782 55 E HN -0.444 7.876 8.360 -0.032 0.021 0.491 56 N N 0.617 119.309 118.700 -0.014 0.000 2.483 56 N HA -0.205 4.535 4.740 -0.001 0.000 0.264 56 N C 0.815 176.317 175.510 -0.014 0.000 1.197 56 N CA 0.911 53.957 53.050 -0.007 0.000 0.927 56 N CB 0.634 39.121 38.487 0.001 0.000 1.065 56 N HN -0.893 7.443 8.380 -0.018 0.033 0.461 57 E N 5.203 125.397 120.200 -0.011 0.000 2.204 57 E HA -0.317 4.021 4.350 -0.020 0.000 0.195 57 E C -0.146 176.436 176.600 -0.029 0.000 0.990 57 E CA 1.828 58.217 56.400 -0.018 0.000 0.821 57 E CB 0.178 29.870 29.700 -0.013 0.000 0.750 57 E HN -0.065 8.291 8.360 -0.005 0.000 0.477 58 A N -1.899 120.903 122.820 -0.030 0.000 2.304 58 A HA 0.049 4.329 4.320 -0.066 0.000 0.271 58 A C -0.796 176.741 177.584 -0.078 0.000 1.091 58 A CA -1.017 50.987 52.037 -0.056 0.000 0.812 58 A CB 1.888 20.864 19.000 -0.039 0.000 1.056 58 A HN -0.608 7.771 8.150 -0.017 -0.239 0.489 59 D N -1.045 119.279 120.400 -0.127 0.000 2.389 59 D HA 0.144 4.725 4.640 -0.098 0.000 0.206 59 D C -1.030 175.169 176.300 -0.169 0.000 1.055 59 D CA 1.144 55.064 54.000 -0.132 0.000 0.856 59 D CB 1.356 42.078 40.800 -0.131 0.000 0.957 59 D HN 0.377 8.654 8.370 -0.155 0.000 0.509 60 N N -0.279 118.276 118.700 -0.241 0.000 2.479 60 N HA 0.497 5.295 4.740 -0.198 -0.177 0.261 60 N C -2.173 173.293 175.510 -0.074 0.000 0.979 60 N CA -0.384 52.505 53.050 -0.268 0.000 0.930 60 N CB 2.391 40.470 38.487 -0.680 0.000 1.172 60 N HN -0.730 7.494 8.380 -0.261 0.000 0.499 61 L N 3.825 125.046 121.223 -0.004 0.000 2.319 61 L HA 0.427 5.006 4.340 0.104 -0.177 0.281 61 L C -1.238 175.707 176.870 0.125 0.000 1.005 61 L CA -1.183 53.699 54.840 0.070 0.000 0.828 61 L CB 2.034 44.109 42.059 0.026 0.000 1.227 61 L HN 0.716 8.927 8.230 -0.032 0.000 0.415 62 L N 6.742 128.106 121.223 0.235 0.000 2.385 62 L HA 0.256 4.947 4.340 0.381 -0.122 0.281 62 L C -0.465 176.470 176.870 0.108 0.000 1.106 62 L CA -0.264 54.768 54.840 0.320 0.000 0.856 62 L CB -1.533 40.822 42.059 0.493 0.000 1.186 62 L HN 0.533 8.917 8.230 0.258 0.000 0.453 63 T N 7.336 121.808 114.554 -0.135 0.000 2.807 63 T HA 0.566 5.134 4.350 0.059 -0.182 0.279 63 T C -1.317 173.185 174.700 -0.331 0.000 0.993 63 T CA -0.533 61.501 62.100 -0.109 0.000 0.970 63 T CB 1.732 70.587 68.868 -0.022 0.000 0.950 63 T HN 0.533 8.715 8.240 -0.096 0.000 0.441 64 F N 4.804 124.919 119.950 0.275 0.000 2.563 64 F HA 0.336 5.044 4.527 0.302 0.000 0.316 64 F C -1.735 174.240 175.800 0.291 0.000 1.076 64 F CA -1.318 56.834 58.000 0.253 0.000 0.921 64 F CB 4.060 43.130 39.000 0.116 0.000 1.209 64 F HN 0.333 8.825 8.300 0.320 0.000 0.462 65 F N -3.841 116.239 119.950 0.217 0.000 2.662 65 F HA 1.067 5.917 4.527 0.127 -0.248 0.312 65 F C -1.351 174.521 175.800 0.120 0.000 1.113 65 F CA -2.362 55.718 58.000 0.132 0.000 0.951 65 F CB 3.496 42.542 39.000 0.077 0.000 1.344 65 F HN 0.212 8.561 8.300 0.082 0.000 0.462 66 D N -0.190 120.306 120.400 0.159 0.000 2.297 66 D HA -0.052 4.541 4.640 -0.079 0.000 0.233 66 D C -0.346 175.946 176.300 -0.014 0.000 1.056 66 D CA 0.581 54.592 54.000 0.019 0.000 0.938 66 D CB 0.410 41.253 40.800 0.070 0.000 1.048 66 D HN -0.044 8.524 8.370 0.329 0.000 0.442 67 L N -1.892 119.403 121.223 0.120 0.000 2.344 67 L HA 0.325 4.637 4.340 -0.047 0.000 0.272 67 L C 1.945 178.942 176.870 0.211 0.000 1.035 67 L CA -1.170 53.677 54.840 0.012 0.000 0.807 67 L CB 1.694 43.579 42.059 -0.290 0.000 1.237 67 L HN -0.792 7.579 8.230 0.236 0.000 0.442 68 G N 1.687 110.498 108.800 0.019 0.000 2.475 68 G HA2 -0.373 3.750 3.960 0.271 0.000 0.220 68 G HA3 -0.373 3.590 3.960 -0.258 -0.158 0.220 68 G C 1.521 176.286 174.900 -0.225 0.000 1.125 68 G CA 2.559 47.628 45.100 -0.052 0.000 0.755 68 G HN 0.366 8.612 8.290 -0.073 0.000 0.565 69 S N 2.014 117.544 115.700 -0.284 0.000 2.500 69 S HA -0.230 4.318 4.470 0.130 0.000 0.239 69 S C 0.489 175.188 174.600 0.165 0.000 0.989 69 S CA 2.363 60.617 58.200 0.090 0.000 0.951 69 S CB -0.819 62.617 63.200 0.393 0.000 0.759 69 S HN -0.559 7.529 8.310 -0.318 0.031 0.523 70 A N 0.032 122.940 122.820 0.147 0.000 2.132 70 A HA 0.129 4.370 4.320 -0.132 0.000 0.213 70 A C 0.628 178.046 177.584 -0.277 0.000 1.154 70 A CA 0.955 52.950 52.037 -0.070 0.000 0.753 70 A CB 0.313 19.338 19.000 0.042 0.000 0.826 70 A HN -0.153 8.102 8.150 0.267 0.054 0.469 71 R N 0.063 120.347 120.500 -0.359 0.000 2.075 71 R HA -0.296 3.505 4.340 -0.899 0.000 0.232 71 R C 1.330 177.484 176.300 -0.243 0.000 1.126 71 R CA 2.622 58.406 56.100 -0.528 0.000 0.963 71 R CB -0.578 29.513 30.300 -0.349 0.000 0.858 71 R HN -0.423 7.678 8.270 -0.200 0.049 0.435 72 M N -1.377 118.167 119.600 -0.094 0.000 2.080 72 M HA -0.376 4.086 4.480 -0.030 0.000 0.260 72 M C 0.867 177.149 176.300 -0.030 0.000 1.068 72 M CA 4.470 59.752 55.300 -0.029 0.000 1.109 72 M CB -0.397 32.221 32.600 0.031 0.000 1.342 72 M HN 0.140 8.397 8.290 -0.054 0.000 0.405 73 N N -1.000 117.678 118.700 -0.036 0.000 2.244 73 N HA -0.266 4.526 4.740 0.087 0.000 0.183 73 N C 2.073 177.551 175.510 -0.053 0.000 1.016 73 N CA 2.935 55.990 53.050 0.007 0.000 0.866 73 N CB -0.289 38.197 38.487 -0.001 0.000 0.980 73 N HN -0.135 8.215 8.380 -0.050 0.000 0.430 74 L N -0.543 120.591 121.223 -0.148 0.000 2.083 74 L HA -0.419 3.828 4.340 -0.155 0.000 0.209 74 L C 1.787 178.590 176.870 -0.112 0.000 1.083 74 L CA 3.344 58.084 54.840 -0.166 0.000 0.752 74 L CB -0.409 41.493 42.059 -0.261 0.000 0.899 74 L HN -0.613 7.501 8.230 -0.193 0.000 0.433 75 D N -0.421 119.921 120.400 -0.097 0.000 2.144 75 D HA -0.206 4.398 4.640 -0.060 0.000 0.199 75 D C 3.169 179.472 176.300 0.005 0.000 0.984 75 D CA 3.357 57.327 54.000 -0.051 0.000 0.834 75 D CB -0.265 40.508 40.800 -0.046 0.000 0.955 75 D HN -0.416 7.881 8.370 -0.121 0.000 0.465 76 L N 0.019 121.274 121.223 0.054 0.000 2.027 76 L HA -0.280 4.130 4.340 0.117 0.000 0.206 76 L C 2.187 179.204 176.870 0.245 0.000 1.074 76 L CA 2.652 57.589 54.840 0.162 0.000 0.745 76 L CB 0.013 42.214 42.059 0.236 0.000 0.898 76 L HN -0.220 8.034 8.230 0.039 0.000 0.433 77 V N -2.291 117.680 119.914 0.094 0.000 2.407 77 V HA -0.472 3.555 4.120 -0.155 0.000 0.248 77 V C 2.560 178.628 176.094 -0.043 0.000 1.055 77 V CA 3.464 65.690 62.300 -0.124 0.000 1.049 77 V CB -0.872 30.738 31.823 -0.355 0.000 0.662 77 V HN -0.126 8.089 8.190 0.041 0.000 0.455 78 S N 0.288 115.967 115.700 -0.034 0.000 2.400 78 S HA -0.319 4.123 4.470 -0.047 0.000 0.232 78 S C 1.988 176.587 174.600 -0.002 0.000 1.025 78 S CA 3.802 61.983 58.200 -0.032 0.000 0.993 78 S CB -0.367 62.808 63.200 -0.042 0.000 0.808 78 S HN -0.231 8.043 8.310 -0.037 0.014 0.478 79 E N 0.299 120.516 120.200 0.030 0.000 2.268 79 E HA -0.138 4.223 4.350 0.019 0.000 0.195 79 E C 0.635 177.264 176.600 0.049 0.000 0.995 79 E CA 1.888 58.310 56.400 0.037 0.000 0.836 79 E CB -0.119 29.611 29.700 0.050 0.000 0.763 79 E HN -0.557 7.810 8.360 0.042 0.019 0.491 80 M N -2.258 117.390 119.600 0.080 0.000 2.869 80 M HA 0.164 4.686 4.480 0.070 0.000 0.353 80 M C -1.053 175.278 176.300 0.051 0.000 1.224 80 M CA -0.280 55.077 55.300 0.096 0.000 0.917 80 M CB 1.359 34.090 32.600 0.219 0.000 1.322 80 M HN -0.556 7.598 8.290 0.079 0.184 0.516 81 T N -0.068 114.493 114.554 0.012 0.000 2.900 81 T HA 0.229 4.575 4.350 -0.006 0.000 0.303 81 T C -0.672 174.018 174.700 -0.017 0.000 1.142 81 T CA -2.262 59.831 62.100 -0.013 0.000 1.007 81 T CB 1.600 70.445 68.868 -0.039 0.000 1.156 81 T HN -0.520 7.657 8.240 0.010 0.070 0.490 82 D N 2.943 123.330 120.400 -0.023 0.000 2.323 82 D HA 0.087 4.713 4.640 -0.024 0.000 0.209 82 D C 0.348 176.623 176.300 -0.042 0.000 0.973 82 D CA 1.057 55.040 54.000 -0.028 0.000 0.874 82 D CB 0.261 41.044 40.800 -0.028 0.000 0.930 82 D HN 0.248 8.605 8.370 -0.022 0.000 0.521 83 K N -0.160 120.212 120.400 -0.048 0.000 2.276 83 K HA -0.131 4.225 4.320 -0.071 -0.078 0.259 83 K C -0.348 176.216 176.600 -0.061 0.000 1.001 83 K CA 0.981 57.231 56.287 -0.062 0.000 0.927 83 K CB 0.858 33.321 32.500 -0.061 0.000 0.969 83 K HN -0.635 7.553 8.250 -0.044 0.035 0.490 84 E N 2.090 122.244 120.200 -0.076 0.000 2.073 84 E HA 0.227 4.544 4.350 -0.054 0.000 0.269 84 E C -1.622 174.943 176.600 -0.059 0.000 0.917 84 E CA -1.664 54.695 56.400 -0.068 0.000 0.757 84 E CB 0.448 30.098 29.700 -0.083 0.000 1.111 84 E HN 0.164 8.468 8.360 -0.093 0.000 0.410 85 L N 6.243 127.436 121.223 -0.049 0.000 2.326 85 L HA 0.338 4.830 4.340 -0.033 -0.171 0.278 85 L C 0.803 177.641 176.870 -0.055 0.000 1.092 85 L CA -0.322 54.490 54.840 -0.047 0.000 0.810 85 L CB 0.840 42.863 42.059 -0.059 0.000 1.153 85 L HN 0.443 8.644 8.230 -0.049 0.000 0.439 86 T N 7.553 122.075 114.554 -0.055 0.000 2.821 86 T HA 0.234 4.481 4.350 -0.173 0.000 0.307 86 T C -1.775 172.716 174.700 -0.347 0.000 1.034 86 T CA -0.412 61.586 62.100 -0.170 0.000 0.953 86 T CB 0.359 69.206 68.868 -0.036 0.000 0.968 86 T HN 0.632 8.864 8.240 -0.015 0.000 0.462 87 I N 6.931 127.298 120.570 -0.338 0.000 2.342 87 I HA 0.163 4.405 4.170 -0.162 -0.169 0.291 87 I C -0.671 175.256 176.117 -0.316 0.000 1.010 87 I CA -0.230 60.935 61.300 -0.224 0.000 1.308 87 I CB 0.754 38.691 38.000 -0.105 0.000 1.400 87 I HN 0.521 8.559 8.210 -0.286 0.000 0.488 88 F N 7.601 127.494 119.950 -0.094 0.000 2.420 88 F HA 0.190 4.710 4.527 -0.011 0.000 0.342 88 F C -0.263 175.579 175.800 0.070 0.000 1.113 88 F CA -1.036 56.935 58.000 -0.048 0.000 1.059 88 F CB 1.971 40.875 39.000 -0.160 0.000 1.128 88 F HN 0.230 8.548 8.300 0.029 0.000 0.475 89 N N 6.579 125.422 118.700 0.239 0.000 3.124 89 N HA 0.161 4.959 4.740 0.097 0.000 0.284 89 N C -1.790 173.774 175.510 0.090 0.000 1.209 89 N CA -0.063 53.072 53.050 0.143 0.000 1.149 89 N CB -0.443 38.128 38.487 0.139 0.000 1.434 89 N HN 0.631 9.136 8.380 0.209 0.000 0.529 90 V N -3.102 116.848 119.914 0.059 0.000 3.130 90 V HA 0.878 5.184 4.120 0.037 -0.164 0.310 90 V C -2.395 173.683 176.094 -0.027 0.000 1.158 90 V CA -4.453 57.882 62.300 0.059 0.000 1.029 90 V CB 1.514 33.426 31.823 0.148 0.000 1.057 90 V HN -0.639 7.516 8.190 0.025 0.050 0.436 91 P HA 0.119 4.479 4.420 -0.100 0.000 0.266 91 P C 0.404 177.675 177.300 -0.048 0.000 1.195 91 P CA 0.184 63.244 63.100 -0.067 0.000 0.768 91 P CB 0.294 31.961 31.700 -0.056 0.000 0.838 92 L N 3.940 125.123 121.223 -0.067 0.000 1.976 92 L HA -0.335 4.033 4.340 0.046 0.000 0.209 92 L C 1.851 178.684 176.870 -0.063 0.000 1.071 92 L CA 3.065 57.893 54.840 -0.020 0.000 0.746 92 L CB -0.331 41.724 42.059 -0.007 0.000 0.890 92 L HN 0.350 8.524 8.230 -0.093 0.000 0.432 93 I N -2.812 117.719 120.570 -0.065 0.000 2.163 93 I HA -0.378 3.755 4.170 -0.061 0.000 0.240 93 I C 1.822 177.885 176.117 -0.089 0.000 1.081 93 I CA 4.166 65.421 61.300 -0.074 0.000 1.353 93 I CB -0.948 37.005 38.000 -0.079 0.000 1.054 93 I HN -0.222 7.951 8.210 -0.060 0.000 0.407 94 E N -0.622 119.522 120.200 -0.094 0.000 2.107 94 E HA -0.269 4.032 4.350 -0.082 0.000 0.191 94 E C 2.409 178.949 176.600 -0.100 0.000 0.982 94 E CA 3.382 59.731 56.400 -0.084 0.000 0.809 94 E CB -1.037 28.613 29.700 -0.082 0.000 0.756 94 E HN 0.390 8.697 8.360 -0.088 0.000 0.459 95 G N -1.460 107.253 108.800 -0.146 0.000 2.414 95 G HA2 -0.262 3.595 3.960 -0.171 0.000 0.215 95 G HA3 -0.262 3.706 3.960 -0.141 -0.093 0.215 95 G C 0.779 175.277 174.900 -0.669 0.000 1.188 95 G CA 1.732 46.687 45.100 -0.243 0.000 0.783 95 G HN -0.184 8.039 8.290 -0.113 0.000 0.537 96 A N 1.822 124.118 122.820 -0.875 0.000 1.898 96 A HA -0.314 2.808 4.320 -1.997 0.000 0.216 96 A C 1.235 178.529 177.584 -0.484 0.000 1.181 96 A CA 2.715 54.085 52.037 -1.111 0.000 0.620 96 A CB -0.529 18.092 19.000 -0.632 0.000 0.819 96 A HN -0.404 7.399 8.150 -0.578 0.000 0.442 97 Y N -1.223 118.865 120.300 -0.354 0.000 2.145 97 Y HA -0.465 3.971 4.550 -0.191 0.000 0.286 97 Y C 2.006 177.785 175.900 -0.203 0.000 1.145 97 Y CA 4.174 62.142 58.100 -0.220 0.000 1.148 97 Y CB 0.089 38.455 38.460 -0.157 0.000 0.981 97 Y HN -0.069 8.151 8.280 -0.100 0.000 0.507 98 T N 0.983 115.509 114.554 -0.047 0.000 2.674 98 T HA -0.554 3.773 4.350 -0.039 0.000 0.265 98 T C 1.855 176.450 174.700 -0.174 0.000 1.039 98 T CA 4.891 66.939 62.100 -0.086 0.000 1.150 98 T CB -0.361 68.466 68.868 -0.069 0.000 0.864 98 T HN -0.482 7.745 8.240 -0.022 0.000 0.427 99 A N 0.556 123.230 122.820 -0.242 0.000 1.933 99 A HA -0.268 3.971 4.320 -0.135 0.000 0.218 99 A C 2.265 179.757 177.584 -0.152 0.000 1.175 99 A CA 3.175 55.102 52.037 -0.183 0.000 0.628 99 A CB -0.849 18.053 19.000 -0.162 0.000 0.814 99 A HN -0.136 7.824 8.150 -0.316 0.000 0.444 100 S N -0.352 115.217 115.700 -0.217 0.000 2.368 100 S HA -0.360 4.044 4.470 -0.110 0.000 0.225 100 S C 1.979 176.460 174.600 -0.198 0.000 1.030 100 S CA 4.184 62.274 58.200 -0.184 0.000 0.999 100 S CB -0.412 62.649 63.200 -0.232 0.000 0.844 100 S HN -0.273 7.866 8.310 -0.286 0.000 0.459 101 A N 2.172 124.825 122.820 -0.278 0.000 1.902 101 A HA -0.237 3.942 4.320 -0.235 0.000 0.217 101 A C 1.887 179.390 177.584 -0.135 0.000 1.181 101 A CA 2.921 54.815 52.037 -0.238 0.000 0.623 101 A CB -0.582 18.240 19.000 -0.296 0.000 0.818 101 A HN -0.427 7.519 8.150 -0.339 0.000 0.443 102 L N -1.871 119.283 121.223 -0.114 0.000 2.046 102 L HA -0.368 3.933 4.340 -0.065 0.000 0.208 102 L C 2.070 178.908 176.870 -0.053 0.000 1.077 102 L CA 2.787 57.584 54.840 -0.073 0.000 0.747 102 L CB -0.205 41.814 42.059 -0.068 0.000 0.896 102 L HN -0.554 7.596 8.230 -0.133 0.000 0.432 103 L N -0.304 120.889 121.223 -0.049 0.000 2.046 103 L HA -0.290 4.044 4.340 -0.009 0.000 0.208 103 L C 2.538 179.398 176.870 -0.017 0.000 1.077 103 L CA 3.003 57.833 54.840 -0.017 0.000 0.747 103 L CB -0.363 41.701 42.059 0.009 0.000 0.896 103 L HN -0.050 8.142 8.230 -0.063 0.000 0.432 104 E N 0.676 120.850 120.200 -0.042 0.000 2.118 104 E HA -0.341 3.993 4.350 -0.027 0.000 0.195 104 E C 1.389 177.970 176.600 -0.031 0.000 0.992 104 E CA 2.614 58.989 56.400 -0.040 0.000 0.804 104 E CB -0.228 29.431 29.700 -0.069 0.000 0.741 104 E HN -0.081 8.242 8.360 -0.062 0.000 0.458 105 A N -3.817 118.981 122.820 -0.036 0.000 2.206 105 A HA 0.004 4.309 4.320 -0.025 0.000 0.211 105 A C 0.278 177.854 177.584 -0.014 0.000 1.158 105 A CA 0.129 52.150 52.037 -0.027 0.000 0.761 105 A CB 0.205 19.185 19.000 -0.032 0.000 0.801 105 A HN -0.488 7.619 8.150 -0.047 0.016 0.473 106 G N -2.406 106.390 108.800 -0.007 0.000 2.132 106 G HA2 -0.342 3.628 3.960 0.015 0.000 0.234 106 G HA3 -0.342 3.623 3.960 0.007 0.000 0.234 106 G C -0.511 174.392 174.900 0.005 0.000 0.989 106 G CA -0.380 44.724 45.100 0.006 0.000 0.676 106 G HN -0.524 7.570 8.290 -0.009 0.190 0.522 107 A N 1.004 123.819 122.820 -0.008 0.000 2.483 107 A HA 0.046 4.362 4.320 -0.008 0.000 0.238 107 A C -0.060 177.519 177.584 -0.008 0.000 1.070 107 A CA 0.202 52.232 52.037 -0.011 0.000 0.770 107 A CB 0.400 19.385 19.000 -0.025 0.000 1.008 107 A HN -0.294 7.848 8.150 -0.014 0.000 0.497 108 T N 0.255 114.808 114.554 -0.001 0.000 2.766 108 T HA -0.016 4.343 4.350 0.014 0.000 0.295 108 T C 0.475 175.172 174.700 -0.005 0.000 1.024 108 T CA -0.797 61.309 62.100 0.010 0.000 1.018 108 T CB 1.104 69.993 68.868 0.035 0.000 1.002 108 T HN -0.099 8.140 8.240 -0.001 0.000 0.532 109 F N 3.256 123.052 119.950 -0.258 0.000 2.095 109 F HA -0.343 3.938 4.527 -0.410 0.000 0.298 109 F C 1.306 177.037 175.800 -0.115 0.000 1.104 109 F CA 3.116 60.918 58.000 -0.329 0.000 1.232 109 F CB -0.026 38.707 39.000 -0.445 0.000 0.987 109 F HN 0.407 8.732 8.300 0.042 0.000 0.475 110 E N -1.198 118.947 120.200 -0.092 0.000 2.110 110 E HA -0.377 3.784 4.350 -0.315 0.000 0.193 110 E C 2.161 178.685 176.600 -0.127 0.000 0.988 110 E CA 3.691 59.986 56.400 -0.175 0.000 0.804 110 E CB -0.463 29.197 29.700 -0.067 0.000 0.745 110 E HN 0.334 8.716 8.360 0.036 0.000 0.458 111 A N -0.447 122.330 122.820 -0.072 0.000 1.902 111 A HA -0.192 4.097 4.320 -0.051 0.000 0.217 111 A C 2.328 179.871 177.584 -0.067 0.000 1.181 111 A CA 2.902 54.906 52.037 -0.054 0.000 0.623 111 A CB -0.421 18.560 19.000 -0.033 0.000 0.818 111 A HN -0.647 7.474 8.150 -0.050 0.000 0.443 112 I N -1.823 118.703 120.570 -0.074 0.000 2.202 112 I HA -0.656 3.469 4.170 -0.074 0.000 0.242 112 I C 1.831 177.884 176.117 -0.106 0.000 1.091 112 I CA 4.186 65.440 61.300 -0.077 0.000 1.368 112 I CB -0.183 37.798 38.000 -0.031 0.000 1.058 112 I HN -0.261 7.909 8.210 -0.067 0.000 0.410 113 K N -1.327 118.988 120.400 -0.141 0.000 2.097 113 K HA -0.438 3.876 4.320 -0.010 0.000 0.206 113 K C 2.109 178.675 176.600 -0.057 0.000 1.049 113 K CA 3.476 59.711 56.287 -0.087 0.000 0.933 113 K CB -0.400 31.982 32.500 -0.196 0.000 0.717 113 K HN -0.254 7.875 8.250 -0.202 0.000 0.442 114 E N -0.912 119.245 120.200 -0.072 0.000 2.058 114 E HA -0.349 3.977 4.350 -0.039 0.000 0.194 114 E C 3.043 179.620 176.600 -0.038 0.000 0.997 114 E CA 2.945 59.317 56.400 -0.047 0.000 0.801 114 E CB -0.218 29.455 29.700 -0.045 0.000 0.746 114 E HN -0.396 7.895 8.360 -0.092 0.013 0.450 115 Q N -2.194 117.576 119.800 -0.049 0.000 2.311 115 Q HA -0.129 4.190 4.340 -0.035 0.000 0.203 115 Q C 2.640 178.612 176.000 -0.048 0.000 0.954 115 Q CA 1.878 57.654 55.803 -0.046 0.000 0.885 115 Q CB 0.172 28.879 28.738 -0.052 0.000 0.963 115 Q HN -0.546 7.676 8.270 -0.059 0.012 0.471 116 L N -1.154 120.032 121.223 -0.060 0.000 2.509 116 L HA -0.104 4.202 4.340 -0.056 0.000 0.222 116 L C 2.133 179.009 176.870 0.010 0.000 1.123 116 L CA 1.784 56.592 54.840 -0.054 0.000 0.856 116 L CB -0.597 41.370 42.059 -0.153 0.000 0.985 116 L HN -0.262 7.798 8.230 -0.068 0.129 0.456 117 E N 0.893 121.102 120.200 0.014 0.000 2.077 117 E HA -0.322 4.063 4.350 0.057 0.000 0.193 117 E C 1.636 178.250 176.600 0.023 0.000 0.989 117 E CA 3.501 59.920 56.400 0.031 0.000 0.800 117 E CB -0.338 29.371 29.700 0.014 0.000 0.746 117 E HN -0.372 7.931 8.360 -0.002 0.055 0.452 118 K N -3.869 116.535 120.400 0.008 0.000 2.504 118 K HA -0.108 4.216 4.320 0.007 0.000 0.195 118 K C 0.855 177.459 176.600 0.007 0.000 1.036 118 K CA 1.842 58.132 56.287 0.005 0.000 0.984 118 K CB -0.763 31.734 32.500 -0.004 0.000 0.788 118 K HN 0.052 8.292 8.250 0.000 0.010 0.488 119 M N -3.421 116.186 119.600 0.012 0.000 2.475 119 M HA 0.129 4.611 4.480 0.004 0.000 0.283 119 M C -1.077 175.242 176.300 0.032 0.000 1.165 119 M CA -1.040 54.267 55.300 0.012 0.000 0.976 119 M CB 0.272 32.873 32.600 0.002 0.000 1.428 119 M HN -0.582 7.528 8.290 0.015 0.189 0.495 120 L N 3.141 124.392 121.223 0.046 0.000 2.559 120 L HA -0.108 4.478 4.340 0.080 -0.197 0.274 120 L C -0.377 176.515 176.870 0.037 0.000 1.205 120 L CA 1.155 56.030 54.840 0.059 0.000 0.907 120 L CB 0.319 42.413 42.059 0.060 0.000 1.153 120 L HN -0.807 7.381 8.230 0.042 0.066 0.490 121 I N 1.820 122.411 120.570 0.034 0.000 2.865 121 I HA 0.357 4.539 4.170 0.021 0.000 0.302 121 I C -1.044 175.090 176.117 0.029 0.000 1.140 121 I CA -2.116 59.196 61.300 0.020 0.000 1.021 121 I CB 3.330 41.329 38.000 -0.002 0.000 1.233 121 I HN 0.161 8.398 8.210 0.043 0.000 0.427 122 E N 2.121 122.340 120.200 0.032 0.000 2.415 122 E HA -0.105 4.281 4.350 0.059 0.000 0.263 122 E C -0.306 176.317 176.600 0.038 0.000 0.995 122 E CA 0.539 56.967 56.400 0.046 0.000 0.915 122 E CB 0.355 30.082 29.700 0.046 0.000 0.951 122 E HN 0.120 8.496 8.360 0.027 0.000 0.449 123 K N 4.522 124.960 120.400 0.064 0.000 2.533 123 K HA 0.188 4.511 4.320 0.004 0.000 0.207 123 K C -0.617 176.027 176.600 0.074 0.000 1.052 123 K CA -0.880 55.439 56.287 0.053 0.000 1.030 123 K CB -1.063 31.498 32.500 0.101 0.000 1.522 123 K HN 0.268 8.573 8.250 0.090 0.000 0.543 124 R N -0.793 119.744 120.500 0.060 0.000 2.334 124 R HA 0.027 4.468 4.340 0.168 0.000 0.212 124 R C -0.733 175.640 176.300 0.121 0.000 0.897 124 R CA -0.145 56.025 56.100 0.118 0.000 1.056 124 R CB 0.978 31.348 30.300 0.118 0.000 1.046 124 R HN 0.103 8.398 8.270 0.042 0.000 0.513 125 S N -0.092 115.614 115.700 0.009 0.000 2.549 125 S HA -0.018 4.499 4.470 0.079 0.000 0.279 125 S C -1.274 173.221 174.600 -0.174 0.000 1.321 125 S CA 1.090 59.286 58.200 -0.008 0.000 1.054 125 S CB 0.804 63.975 63.200 -0.049 0.000 0.899 125 S HN -0.390 7.912 8.310 -0.013 0.000 0.497 126 H N 2.803 121.855 119.070 -0.030 0.000 2.727 126 H HA 0.242 4.800 4.556 0.004 0.000 0.330 126 H C -0.709 174.389 175.328 -0.383 0.000 0.986 126 H CA -0.884 55.111 56.048 -0.088 0.000 1.251 126 H CB 2.435 32.183 29.762 -0.023 0.000 1.493 126 H HN 0.166 8.518 8.280 0.120 0.000 0.515 127 H N 5.778 124.654 119.070 -0.325 0.000 2.790 127 H HA -0.109 4.236 4.556 -0.351 0.000 0.358 127 H C -0.850 174.174 175.328 -0.506 0.000 1.103 127 H CA 0.491 56.326 56.048 -0.354 0.000 1.426 127 H CB 0.680 30.328 29.762 -0.191 0.000 1.424 127 H HN 0.414 8.743 8.280 0.082 0.000 0.599 128 H N 1.772 120.783 119.070 -0.099 0.000 2.865 128 H HA 0.270 4.613 4.556 -0.355 0.000 0.372 128 H C -1.794 173.490 175.328 -0.074 0.000 1.173 128 H CA -0.732 55.202 56.048 -0.190 0.000 1.147 128 H CB 3.221 32.963 29.762 -0.033 0.000 1.805 128 H HN 0.780 8.970 8.280 -0.149 0.000 0.553 129 H N -0.399 118.528 119.070 -0.238 0.000 3.094 129 H HA 0.149 4.678 4.556 -0.045 0.000 0.346 129 H C -2.200 172.813 175.328 -0.525 0.000 1.238 129 H CA 0.422 56.360 56.048 -0.184 0.000 1.209 129 H CB 1.369 31.114 29.762 -0.029 0.000 1.911 129 H HN 0.246 8.378 8.280 -0.247 0.000 0.540 130 H N 0.000 118.792 119.070 -0.463 0.000 2.539 130 H HA 0.000 4.406 4.556 -0.249 0.000 0.296 130 H CA 0.000 55.838 56.048 -0.349 0.000 1.023 130 H CB 0.000 29.672 29.762 -0.149 0.000 1.292 130 H HN 0.000 7.948 8.280 -0.553 0.000 0.496