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 1v61_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQIL SEPIQAWEGD DIKTLGNVIF MSQVVMQHGA CEEKEERYFL DATA SEQUENCE LFSSVLIMLS ASPRMSGFMY QGKIPIAGMV VNRLDEIEGS DCMFEITGST DATA SEQUENCE VERIVVHCNN NQDFQEWMEQ LNRLTKSGPS SG 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 3.947 3.960 -0.021 0.000 0.244 1 G C 0.000 174.880 174.900 -0.033 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 2 S N -2.210 113.469 115.700 -0.035 0.000 4.738 2 S HA 0.194 4.639 4.470 -0.042 0.000 0.176 2 S C -0.870 173.705 174.600 -0.043 0.000 1.108 2 S CA 0.365 58.538 58.200 -0.046 0.000 1.277 2 S CB 0.581 63.742 63.200 -0.064 0.000 1.680 2 S HN 0.646 8.938 8.310 -0.029 0.000 0.502 3 S N 1.374 117.050 115.700 -0.040 0.000 2.607 3 S HA 0.334 4.791 4.470 -0.021 0.000 0.273 3 S C -0.198 174.398 174.600 -0.006 0.000 1.148 3 S CA -0.476 57.707 58.200 -0.028 0.000 0.833 3 S CB 1.415 64.585 63.200 -0.050 0.000 1.130 3 S HN -0.236 8.050 8.310 -0.041 0.000 0.470 4 G N -0.271 108.537 108.800 0.013 0.000 2.488 4 G HA2 0.254 4.229 3.960 0.026 0.000 0.318 4 G HA3 0.254 4.235 3.960 0.035 0.000 0.318 4 G C -1.228 173.707 174.900 0.060 0.000 1.188 4 G CA -0.663 44.457 45.100 0.032 0.000 0.944 4 G HN -0.132 8.167 8.290 0.016 0.000 0.495 5 S N -0.227 115.520 115.700 0.077 0.000 2.558 5 S HA 0.053 4.612 4.470 0.147 0.000 0.277 5 S C -0.818 173.856 174.600 0.123 0.000 1.143 5 S CA -0.212 58.063 58.200 0.126 0.000 0.865 5 S CB 2.451 65.736 63.200 0.142 0.000 1.102 5 S HN -0.041 8.308 8.310 0.064 0.000 0.454 6 S N 4.253 120.047 115.700 0.156 0.000 2.550 6 S HA -0.077 4.441 4.470 0.081 0.000 0.285 6 S C 0.517 175.180 174.600 0.106 0.000 1.326 6 S CA 0.591 58.861 58.200 0.116 0.000 1.037 6 S CB 0.666 63.934 63.200 0.114 0.000 0.838 6 S HN 0.391 8.823 8.310 0.204 0.000 0.519 7 G N -0.277 108.560 108.800 0.061 0.000 2.486 7 G HA2 -0.059 3.933 3.960 0.054 0.000 0.272 7 G HA3 -0.059 3.919 3.960 0.030 0.000 0.272 7 G C -0.386 174.550 174.900 0.060 0.000 1.426 7 G CA -0.093 45.038 45.100 0.050 0.000 1.058 7 G HN 0.193 8.507 8.290 0.040 0.000 0.531 8 Q N -3.217 116.608 119.800 0.041 0.000 2.171 8 Q HA -0.522 3.835 4.340 0.028 0.000 0.177 8 Q C 1.801 177.848 176.000 0.078 0.000 2.915 8 Q CA 2.764 58.594 55.803 0.045 0.000 0.195 8 Q CB -1.494 27.257 28.738 0.023 0.000 0.201 8 Q HN 0.321 8.608 8.270 0.029 0.000 0.378 9 I N -0.390 120.265 120.570 0.140 0.000 2.367 9 I HA -0.363 3.913 4.170 0.176 0.000 0.256 9 I C -1.194 174.964 176.117 0.068 0.000 1.132 9 I CA 2.554 63.949 61.300 0.158 0.000 1.397 9 I CB 0.377 38.517 38.000 0.235 0.000 1.074 9 I HN 0.199 8.446 8.210 0.168 0.064 0.435 10 L N -7.615 113.639 121.223 0.053 0.000 2.999 10 L HA 0.260 4.602 4.340 0.003 0.000 0.263 10 L C -1.036 175.842 176.870 0.014 0.000 1.320 10 L CA -0.861 53.992 54.840 0.021 0.000 0.913 10 L CB -1.423 40.647 42.059 0.019 0.000 1.296 10 L HN -0.551 7.685 8.230 0.064 0.033 0.546 11 S N 0.804 116.512 115.700 0.014 0.000 3.324 11 S HA 0.124 4.597 4.470 0.005 0.000 0.229 11 S C -1.038 173.567 174.600 0.008 0.000 1.043 11 S CA 0.887 59.093 58.200 0.010 0.000 1.107 11 S CB 2.374 65.582 63.200 0.014 0.000 1.057 11 S HN 0.323 8.643 8.310 0.016 0.000 0.418 12 E N 1.661 121.870 120.200 0.015 0.000 2.281 12 E HA 0.592 4.949 4.350 0.012 0.000 0.262 12 E C -2.419 174.188 176.600 0.011 0.000 0.933 12 E CA -2.982 53.428 56.400 0.016 0.000 0.809 12 E CB 0.140 29.854 29.700 0.024 0.000 1.242 12 E HN -0.189 8.075 8.360 0.024 0.110 0.418 13 P HA 0.137 4.521 4.420 -0.059 0.000 0.274 13 P C -1.001 176.319 177.300 0.033 0.000 1.237 13 P CA -0.776 62.322 63.100 -0.005 0.000 0.793 13 P CB 0.730 32.448 31.700 0.029 0.000 0.977 14 I N 1.011 121.576 120.570 -0.009 0.000 2.533 14 I HA -0.260 4.001 4.170 0.153 0.000 0.284 14 I C 0.262 176.526 176.117 0.246 0.000 1.109 14 I CA 0.116 61.485 61.300 0.115 0.000 1.412 14 I CB 0.248 38.263 38.000 0.025 0.000 1.396 14 I HN -0.008 8.102 8.210 -0.167 0.000 0.543 15 Q N 8.518 128.462 119.800 0.240 0.000 2.315 15 Q HA -0.296 4.157 4.340 0.187 0.000 0.289 15 Q C 0.343 176.531 176.000 0.314 0.000 1.044 15 Q CA 2.200 58.139 55.803 0.227 0.000 0.920 15 Q CB 0.957 29.799 28.738 0.174 0.000 1.214 15 Q HN 0.028 8.432 8.270 0.224 0.000 0.392 16 A N 3.152 126.128 122.820 0.260 0.000 3.244 16 A HA -0.330 4.111 4.320 0.202 0.000 0.233 16 A C -0.630 177.112 177.584 0.263 0.000 0.701 16 A CA 1.128 53.338 52.037 0.288 0.000 1.381 16 A CB -1.672 17.556 19.000 0.381 0.000 1.208 16 A HN 0.542 8.810 8.150 0.197 0.000 0.685 17 W N 1.194 122.515 121.300 0.036 0.000 2.484 17 W HA -0.225 4.005 4.660 -0.717 0.000 0.337 17 W C -0.992 175.441 176.519 -0.144 0.000 1.214 17 W CA 1.317 58.513 57.345 -0.249 0.000 1.296 17 W CB 0.268 29.630 29.460 -0.163 0.000 1.174 17 W HN -0.536 7.824 8.180 0.488 0.113 0.564 18 E N 4.115 124.030 120.200 -0.476 0.000 2.531 18 E HA 0.073 4.367 4.350 -0.094 0.000 0.323 18 E C -1.882 174.508 176.600 -0.350 0.000 0.908 18 E CA -0.453 55.801 56.400 -0.243 0.000 0.792 18 E CB 1.355 30.996 29.700 -0.098 0.000 1.360 18 E HN -0.138 7.592 8.360 -1.050 0.000 0.394 19 G N 3.355 112.014 108.800 -0.236 0.000 4.166 19 G HA2 -0.069 3.804 3.960 -0.145 0.000 0.115 19 G HA3 -0.069 3.717 3.960 -0.290 0.000 0.115 19 G C -0.937 173.921 174.900 -0.070 0.000 1.297 19 G CA 0.856 45.841 45.100 -0.191 0.000 1.045 19 G HN 0.403 8.621 8.290 -0.120 0.000 0.346 20 D N -1.478 118.911 120.400 -0.018 0.000 2.887 20 D HA 0.263 4.928 4.640 0.042 0.000 0.162 20 D C -1.343 175.055 176.300 0.164 0.000 1.495 20 D CA 0.612 54.649 54.000 0.062 0.000 1.531 20 D CB 2.599 43.430 40.800 0.051 0.000 1.459 20 D HN 0.060 8.402 8.370 -0.046 0.000 0.256 21 D N -2.155 118.406 120.400 0.269 0.000 2.742 21 D HA 0.111 4.994 4.640 0.404 0.000 0.262 21 D C -1.163 175.417 176.300 0.467 0.000 1.240 21 D CA -0.574 53.630 54.000 0.341 0.000 0.752 21 D CB 2.063 42.955 40.800 0.152 0.000 1.290 21 D HN -0.491 8.026 8.370 0.246 0.000 0.420 22 I N -0.381 120.349 120.570 0.267 0.000 2.867 22 I HA 0.060 4.625 4.170 0.658 0.000 0.265 22 I C 0.264 176.411 176.117 0.051 0.000 1.162 22 I CA 1.370 62.789 61.300 0.198 0.000 1.471 22 I CB 0.650 38.375 38.000 -0.457 0.000 1.123 22 I HN 0.181 8.424 8.210 0.054 0.000 0.440 23 K N -1.588 118.797 120.400 -0.026 0.000 2.439 23 K HA -0.188 4.040 4.320 -0.154 0.000 0.197 23 K C 0.951 177.534 176.600 -0.029 0.000 1.041 23 K CA 2.088 58.330 56.287 -0.074 0.000 0.970 23 K CB -0.665 31.795 32.500 -0.067 0.000 0.773 23 K HN 0.076 8.314 8.250 -0.020 0.000 0.479 24 T N -2.335 112.246 114.554 0.045 0.000 3.014 24 T HA -0.142 4.223 4.350 0.025 0.000 0.263 24 T C 0.993 175.735 174.700 0.070 0.000 1.078 24 T CA 1.378 63.512 62.100 0.056 0.000 1.135 24 T CB -0.082 68.836 68.868 0.084 0.000 0.895 24 T HN -0.445 7.688 8.240 0.097 0.165 0.480 25 L N -1.384 119.914 121.223 0.125 0.000 2.027 25 L HA -0.267 4.175 4.340 0.170 0.000 0.206 25 L C -0.084 176.821 176.870 0.059 0.000 1.074 25 L CA 1.807 56.757 54.840 0.184 0.000 0.745 25 L CB 0.579 42.920 42.059 0.470 0.000 0.898 25 L HN -0.639 7.572 8.230 0.164 0.118 0.433 26 G N -6.512 102.220 108.800 -0.113 0.000 2.341 26 G HA2 -0.106 3.787 3.960 -0.111 0.000 0.059 26 G HA3 -0.106 3.778 3.960 -0.126 0.000 0.059 26 G C -2.441 172.236 174.900 -0.371 0.000 0.897 26 G CA -0.474 44.518 45.100 -0.181 0.000 1.142 26 G HN -0.750 7.432 8.290 -0.179 0.000 0.433 27 N N -0.552 117.878 118.700 -0.450 0.000 3.283 27 N HA 0.450 4.895 4.740 -0.492 0.000 0.338 27 N C -1.753 173.408 175.510 -0.582 0.000 1.517 27 N CA -1.430 51.341 53.050 -0.466 0.000 0.733 27 N CB 3.851 42.200 38.487 -0.230 0.000 1.797 27 N HN -0.064 8.115 8.380 -0.334 0.000 0.637 28 V N 0.992 120.746 119.914 -0.266 0.000 2.266 28 V HA 0.214 4.568 4.120 0.200 -0.114 0.271 28 V C 0.009 176.092 176.094 -0.020 0.000 1.032 28 V CA -0.388 61.905 62.300 -0.012 0.000 0.806 28 V CB -0.051 31.812 31.823 0.067 0.000 1.052 28 V HN 0.372 8.438 8.190 -0.208 0.000 0.449 29 I N 7.487 128.054 120.570 -0.004 0.000 2.043 29 I HA -0.396 3.709 4.170 -0.108 0.000 0.231 29 I C -0.111 175.917 176.117 -0.149 0.000 1.024 29 I CA 3.759 65.004 61.300 -0.091 0.000 1.309 29 I CB 0.544 38.485 38.000 -0.097 0.000 1.030 29 I HN 0.755 8.918 8.210 0.078 0.094 0.389 30 F N -1.721 117.999 119.950 -0.383 0.000 2.477 30 F HA 0.147 4.521 4.527 -0.255 0.000 0.335 30 F C -2.208 173.485 175.800 -0.178 0.000 1.130 30 F CA -1.171 56.559 58.000 -0.450 0.000 0.948 30 F CB 2.785 41.160 39.000 -1.042 0.000 1.154 30 F HN -0.265 7.896 8.300 -0.232 0.000 0.439 31 M N 8.654 128.489 119.600 0.391 0.000 2.253 31 M HA 0.720 5.654 4.480 0.401 -0.213 0.314 31 M C -1.885 174.562 176.300 0.245 0.000 1.019 31 M CA -0.770 54.694 55.300 0.273 0.000 0.932 31 M CB 2.686 35.312 32.600 0.043 0.000 1.606 31 M HN 0.258 8.668 8.290 0.199 0.000 0.430 32 S N 5.169 120.911 115.700 0.069 0.000 2.611 32 S HA 0.271 4.790 4.470 0.082 0.000 0.268 32 S C -2.769 171.769 174.600 -0.103 0.000 1.156 32 S CA -0.606 57.637 58.200 0.073 0.000 0.817 32 S CB 1.948 65.368 63.200 0.367 0.000 1.122 32 S HN 0.462 8.783 8.310 0.018 0.000 0.466 33 Q N 3.348 123.271 119.800 0.205 0.000 2.361 33 Q HA 0.083 4.804 4.340 0.454 -0.110 0.250 33 Q C -0.280 175.752 176.000 0.054 0.000 1.023 33 Q CA 0.222 56.200 55.803 0.292 0.000 0.915 33 Q CB 0.241 29.200 28.738 0.367 0.000 1.238 33 Q HN 0.166 8.605 8.270 0.281 0.000 0.451 34 V N 0.394 120.246 119.914 -0.104 0.000 3.267 34 V HA 0.437 4.465 4.120 -0.154 0.000 0.317 34 V C -2.275 173.672 176.094 -0.245 0.000 1.131 34 V CA -3.227 58.923 62.300 -0.250 0.000 1.031 34 V CB 3.226 34.733 31.823 -0.527 0.000 1.159 34 V HN 0.579 8.695 8.190 -0.123 0.000 0.454 35 V N 0.419 120.178 119.914 -0.258 0.000 2.419 35 V HA 0.357 4.495 4.120 -0.236 -0.160 0.287 35 V C -1.563 174.388 176.094 -0.239 0.000 1.017 35 V CA -0.991 61.158 62.300 -0.251 0.000 0.844 35 V CB 1.940 33.579 31.823 -0.307 0.000 1.011 35 V HN 0.270 8.319 8.190 -0.234 0.000 0.429 36 M N 8.031 127.481 119.600 -0.251 0.000 2.197 36 M HA 0.827 5.475 4.480 -0.117 -0.239 0.301 36 M C -2.471 173.777 176.300 -0.086 0.000 0.987 36 M CA -1.287 53.909 55.300 -0.174 0.000 0.921 36 M CB 3.098 35.549 32.600 -0.248 0.000 1.569 36 M HN 0.921 8.994 8.290 -0.255 0.065 0.431 37 Q N 7.156 126.944 119.800 -0.019 0.000 2.380 37 Q HA 0.178 4.511 4.340 -0.012 0.000 0.181 37 Q C -1.422 174.657 176.000 0.133 0.000 0.657 37 Q CA 0.577 56.391 55.803 0.018 0.000 0.819 37 Q CB 1.308 30.047 28.738 0.001 0.000 1.184 37 Q HN 0.227 8.502 8.270 0.008 0.000 0.535 38 H N -3.863 115.195 119.070 -0.020 0.000 2.848 38 H HA 0.215 4.758 4.556 -0.022 0.000 0.264 38 H C -0.609 174.713 175.328 -0.010 0.000 1.474 38 H CA -0.032 56.006 56.048 -0.017 0.000 1.149 38 H CB 1.817 31.570 29.762 -0.016 0.000 1.843 38 H HN -0.341 8.009 8.280 0.117 0.000 0.583 39 G N -0.251 108.356 108.800 -0.322 0.000 3.209 39 G HA2 -0.032 3.843 3.960 -0.142 0.000 0.274 39 G HA3 -0.032 3.752 3.960 -0.294 0.000 0.274 39 G C -0.608 174.241 174.900 -0.085 0.000 0.850 39 G CA -0.259 44.713 45.100 -0.214 0.000 1.907 39 G HN 0.094 7.814 8.290 -0.950 0.000 0.591 40 A N 3.739 126.552 122.820 -0.012 0.000 1.822 40 A HA -0.279 4.059 4.320 0.029 0.000 0.430 40 A C -1.771 175.833 177.584 0.034 0.000 0.670 40 A CA 0.750 52.794 52.037 0.013 0.000 0.445 40 A CB -0.872 18.124 19.000 -0.007 0.000 2.517 40 A HN -0.205 7.911 8.150 0.009 0.040 0.345 41 C N 1.919 121.248 119.300 0.048 0.000 3.190 41 C HA 0.155 4.643 4.460 0.047 0.000 0.288 41 C C -0.469 174.537 174.990 0.027 0.000 2.330 41 C CA 0.616 59.665 59.018 0.052 0.000 1.535 41 C CB 2.121 29.913 27.740 0.087 0.000 1.587 41 C HN 0.529 8.784 8.230 0.043 0.000 0.679 42 E N -0.462 119.751 120.200 0.021 0.000 2.941 42 E HA 0.107 4.460 4.350 0.006 0.000 0.180 42 E C -0.872 175.729 176.600 0.000 0.000 1.130 42 E CA 0.388 56.792 56.400 0.007 0.000 1.243 42 E CB 1.695 31.395 29.700 -0.001 0.000 1.582 42 E HN 0.056 8.432 8.360 0.028 0.000 0.499 43 E N -1.489 118.707 120.200 -0.007 0.000 2.415 43 E HA 0.195 4.535 4.350 -0.016 0.000 0.255 43 E C -1.783 174.794 176.600 -0.039 0.000 0.936 43 E CA -1.055 55.331 56.400 -0.023 0.000 0.876 43 E CB 1.564 31.244 29.700 -0.032 0.000 1.696 43 E HN -0.297 8.060 8.360 -0.006 0.000 0.435 44 K N -1.009 119.339 120.400 -0.086 0.000 2.318 44 K HA -0.002 4.236 4.320 -0.136 0.000 0.243 44 K C -0.760 175.768 176.600 -0.120 0.000 1.047 44 K CA -0.366 55.828 56.287 -0.156 0.000 0.937 44 K CB 0.945 33.263 32.500 -0.304 0.000 1.225 44 K HN 0.173 8.371 8.250 -0.088 0.000 0.506 45 E N -1.879 118.232 120.200 -0.148 0.000 2.542 45 E HA 0.063 4.362 4.350 -0.086 0.000 0.298 45 E C -2.152 174.371 176.600 -0.129 0.000 0.980 45 E CA -0.569 55.767 56.400 -0.107 0.000 0.792 45 E CB 1.581 31.236 29.700 -0.075 0.000 1.463 45 E HN 0.048 8.282 8.360 -0.208 0.000 0.389 46 E N 3.842 123.981 120.200 -0.102 0.000 2.360 46 E HA 0.135 4.570 4.350 -0.126 -0.160 0.269 46 E C -0.089 176.484 176.600 -0.045 0.000 1.022 46 E CA 1.023 57.373 56.400 -0.083 0.000 0.887 46 E CB 1.072 30.746 29.700 -0.044 0.000 0.990 46 E HN 0.318 8.628 8.360 -0.084 0.000 0.426 47 R N 0.825 121.295 120.500 -0.050 0.000 2.728 47 R HA 0.250 4.655 4.340 0.109 0.000 0.274 47 R C -2.542 173.823 176.300 0.109 0.000 1.030 47 R CA -0.846 55.267 56.100 0.021 0.000 0.876 47 R CB 4.736 35.000 30.300 -0.060 0.000 1.259 47 R HN 0.694 8.807 8.270 -0.092 0.102 0.468 48 Y N -0.642 119.664 120.300 0.010 0.000 2.341 48 Y HA 0.364 5.066 4.550 0.010 -0.146 0.337 48 Y C -1.292 174.756 175.900 0.247 0.000 1.014 48 Y CA -1.469 56.646 58.100 0.024 0.000 1.111 48 Y CB 2.818 41.175 38.460 -0.172 0.000 1.194 48 Y HN 0.487 8.855 8.280 0.321 0.105 0.462 49 F N 4.459 124.342 119.950 -0.111 0.000 2.467 49 F HA 0.645 5.334 4.527 -0.008 -0.168 0.336 49 F C -1.568 174.324 175.800 0.153 0.000 1.123 49 F CA -3.396 54.588 58.000 -0.027 0.000 0.964 49 F CB 2.880 41.756 39.000 -0.207 0.000 1.136 49 F HN -0.243 8.049 8.300 -0.012 0.000 0.447 50 L N 2.549 123.920 121.223 0.245 0.000 2.316 50 L HA 0.366 4.907 4.340 0.335 0.000 0.280 50 L C -1.740 175.239 176.870 0.181 0.000 1.006 50 L CA -1.346 53.640 54.840 0.243 0.000 0.836 50 L CB 0.887 43.075 42.059 0.216 0.000 1.221 50 L HN 1.336 9.492 8.230 0.090 0.129 0.418 51 L N 4.266 125.675 121.223 0.311 0.000 2.283 51 L HA 0.205 4.641 4.340 0.161 0.000 0.287 51 L C -1.002 176.089 176.870 0.368 0.000 1.073 51 L CA -0.407 54.555 54.840 0.204 0.000 0.822 51 L CB 0.671 42.704 42.059 -0.043 0.000 1.186 51 L HN -0.175 8.229 8.230 0.290 0.000 0.436 52 F N 4.895 124.867 119.950 0.037 0.000 2.765 52 F HA 0.514 5.263 4.527 0.005 -0.219 0.302 52 F C 1.040 176.844 175.800 0.006 0.000 1.111 52 F CA -2.772 55.242 58.000 0.023 0.000 1.359 52 F CB -0.025 39.011 39.000 0.060 0.000 1.097 52 F HN 0.493 8.950 8.300 0.262 0.000 0.577 53 S N -2.371 113.439 115.700 0.183 0.000 2.427 53 S HA -0.367 4.139 4.470 0.061 0.000 0.253 53 S C -0.645 174.010 174.600 0.092 0.000 1.246 53 S CA 1.571 59.825 58.200 0.091 0.000 1.421 53 S CB -1.571 61.660 63.200 0.051 0.000 1.769 53 S HN -0.120 8.244 8.310 0.172 0.050 0.620 54 S N -1.238 114.546 115.700 0.140 0.000 2.733 54 S HA 0.168 4.683 4.470 0.075 0.000 0.247 54 S C -1.664 172.995 174.600 0.097 0.000 1.043 54 S CA 0.412 58.678 58.200 0.110 0.000 1.066 54 S CB 0.667 63.940 63.200 0.122 0.000 1.045 54 S HN 0.044 8.383 8.310 0.222 0.104 0.586 55 V N -1.836 118.134 119.914 0.093 0.000 3.155 55 V HA 0.216 4.511 4.120 -0.001 -0.176 0.272 55 V C -3.121 172.917 176.094 -0.092 0.000 1.639 55 V CA -0.447 61.856 62.300 0.005 0.000 1.006 55 V CB 3.814 35.647 31.823 0.015 0.000 1.244 55 V HN -0.828 7.442 8.190 0.133 0.000 0.458 56 L N 5.925 127.062 121.223 -0.143 0.000 2.297 56 L HA 0.595 4.965 4.340 -0.180 -0.138 0.277 56 L C -1.507 175.176 176.870 -0.311 0.000 1.040 56 L CA -1.753 52.947 54.840 -0.233 0.000 0.867 56 L CB 0.091 41.988 42.059 -0.271 0.000 1.244 56 L HN 0.802 8.880 8.230 -0.118 0.081 0.433 57 I N 7.995 128.342 120.570 -0.371 0.000 2.441 57 I HA 0.071 4.206 4.170 -0.059 0.000 0.287 57 I C -1.003 175.062 176.117 -0.086 0.000 1.049 57 I CA -0.491 60.688 61.300 -0.201 0.000 1.381 57 I CB 0.034 37.829 38.000 -0.342 0.000 1.409 57 I HN 1.050 8.946 8.210 -0.523 0.000 0.523 58 M N 5.703 125.307 119.600 0.006 0.000 2.311 58 M HA 0.849 5.715 4.480 0.284 -0.215 0.325 58 M C -1.278 175.120 176.300 0.164 0.000 1.061 58 M CA -0.814 54.570 55.300 0.140 0.000 0.957 58 M CB 2.955 35.632 32.600 0.128 0.000 1.646 58 M HN -0.065 8.222 8.290 -0.004 0.000 0.434 59 L N 1.484 122.838 121.223 0.217 0.000 2.301 59 L HA 0.860 5.544 4.340 0.243 -0.198 0.264 59 L C -1.060 175.981 176.870 0.285 0.000 1.016 59 L CA -1.848 53.120 54.840 0.214 0.000 0.821 59 L CB 4.227 46.270 42.059 -0.028 0.000 1.346 59 L HN 1.017 9.290 8.230 0.279 0.125 0.429 60 S N -0.899 115.018 115.700 0.361 0.000 2.569 60 S HA 0.296 4.921 4.470 0.260 0.000 0.280 60 S C -2.066 172.688 174.600 0.257 0.000 1.111 60 S CA -1.943 56.420 58.200 0.272 0.000 0.887 60 S CB 1.354 64.641 63.200 0.145 0.000 1.095 60 S HN 0.259 8.806 8.310 0.404 0.005 0.476 61 A N 5.691 128.575 122.820 0.106 0.000 3.248 61 A HA 0.359 4.624 4.320 -0.091 0.000 0.315 61 A C -0.473 177.087 177.584 -0.040 0.000 0.974 61 A CA -1.249 50.753 52.037 -0.057 0.000 0.939 61 A CB -0.301 18.574 19.000 -0.207 0.000 1.061 61 A HN 0.487 8.695 8.150 0.097 0.000 0.481 62 S N 0.448 116.145 115.700 -0.006 0.000 2.378 62 S HA -0.211 4.256 4.470 -0.005 0.000 0.229 62 S C -0.326 174.257 174.600 -0.029 0.000 1.052 62 S CA 3.062 61.257 58.200 -0.009 0.000 1.084 62 S CB -1.381 61.822 63.200 0.004 0.000 0.950 62 S HN 0.340 8.663 8.310 0.021 0.000 0.440 63 P HA 0.169 4.565 4.420 -0.039 0.000 0.318 63 P C -0.822 176.436 177.300 -0.070 0.000 1.309 63 P CA -0.404 62.666 63.100 -0.050 0.000 0.736 63 P CB 0.444 32.114 31.700 -0.050 0.000 1.440 64 R N -1.740 118.718 120.500 -0.070 0.000 2.062 64 R HA -0.069 4.229 4.340 -0.070 0.000 0.213 64 R C 0.450 176.680 176.300 -0.116 0.000 1.214 64 R CA 1.643 57.697 56.100 -0.077 0.000 0.951 64 R CB 0.478 30.743 30.300 -0.058 0.000 0.804 64 R HN 0.059 8.294 8.270 -0.060 0.000 0.473 65 M N -3.072 116.460 119.600 -0.113 0.000 2.067 65 M HA 0.323 4.676 4.480 -0.211 0.000 0.286 65 M C -0.730 175.490 176.300 -0.134 0.000 0.922 65 M CA 0.118 55.330 55.300 -0.147 0.000 0.937 65 M CB 1.542 34.076 32.600 -0.110 0.000 1.550 65 M HN -0.368 7.870 8.290 -0.087 0.000 0.433 66 S N 4.035 119.627 115.700 -0.181 0.000 2.288 66 S HA 0.081 4.487 4.470 -0.107 0.000 0.214 66 S C -0.156 174.351 174.600 -0.155 0.000 0.720 66 S CA 0.970 59.092 58.200 -0.130 0.000 0.934 66 S CB 0.784 63.936 63.200 -0.080 0.000 1.349 66 S HN 0.080 8.229 8.310 -0.269 0.000 0.382 67 G N 3.770 112.471 108.800 -0.165 0.000 2.668 67 G HA2 -0.325 3.605 3.960 -0.050 0.000 0.266 67 G HA3 -0.325 3.624 3.960 -0.018 0.000 0.266 67 G C -1.696 173.048 174.900 -0.261 0.000 1.328 67 G CA 0.219 45.253 45.100 -0.111 0.000 0.911 67 G HN -0.135 8.066 8.290 -0.148 0.000 0.567 68 F N -2.770 117.196 119.950 0.027 0.000 2.654 68 F HA 0.411 5.043 4.527 0.012 -0.098 0.334 68 F C -1.534 174.326 175.800 0.100 0.000 1.078 68 F CA -1.475 56.553 58.000 0.047 0.000 0.986 68 F CB 4.846 43.890 39.000 0.073 0.000 1.362 68 F HN 0.073 8.513 8.300 0.233 0.000 0.498 69 M N -0.229 119.607 119.600 0.393 0.000 2.142 69 M HA 0.270 5.058 4.480 0.299 -0.129 0.299 69 M C -2.117 174.384 176.300 0.335 0.000 0.960 69 M CA -0.673 54.807 55.300 0.301 0.000 0.920 69 M CB 3.505 36.222 32.600 0.194 0.000 1.541 69 M HN 0.258 8.923 8.290 0.491 -0.081 0.429 70 Y N 8.709 129.167 120.300 0.263 0.000 2.496 70 Y HA 0.022 4.936 4.550 0.276 -0.199 0.334 70 Y C -0.990 175.013 175.900 0.173 0.000 1.080 70 Y CA 1.056 59.323 58.100 0.279 0.000 1.355 70 Y CB 0.727 39.458 38.460 0.451 0.000 1.193 70 Y HN 1.141 9.622 8.280 0.536 0.120 0.523 71 Q N 8.306 127.853 119.800 -0.422 0.000 2.103 71 Q HA 0.028 4.239 4.340 -0.215 0.000 0.193 71 Q C -0.458 175.104 176.000 -0.730 0.000 0.986 71 Q CA 0.810 56.379 55.803 -0.390 0.000 0.834 71 Q CB 1.341 29.986 28.738 -0.153 0.000 0.915 71 Q HN 0.393 8.480 8.270 -0.304 0.000 0.483 72 G N -2.051 106.324 108.800 -0.709 0.000 2.708 72 G HA2 0.392 3.999 3.960 -0.589 0.000 0.289 72 G HA3 0.392 4.180 3.960 -0.288 0.000 0.289 72 G C -2.849 171.837 174.900 -0.358 0.000 1.416 72 G CA -0.732 44.048 45.100 -0.534 0.000 0.829 72 G HN -0.334 7.655 8.290 -0.502 0.000 0.480 73 K N -1.545 118.777 120.400 -0.130 0.000 2.427 73 K HA 0.674 5.142 4.320 -0.089 -0.201 0.252 73 K C -1.226 175.331 176.600 -0.073 0.000 0.931 73 K CA -1.986 54.273 56.287 -0.045 0.000 0.793 73 K CB 2.550 35.103 32.500 0.088 0.000 1.211 73 K HN -0.055 8.140 8.250 -0.092 0.000 0.426 74 I N 0.295 120.803 120.570 -0.104 0.000 2.382 74 I HA 0.482 4.617 4.170 -0.059 0.000 0.286 74 I C -2.016 174.070 176.117 -0.052 0.000 1.002 74 I CA -3.517 57.733 61.300 -0.082 0.000 1.135 74 I CB 2.172 40.105 38.000 -0.113 0.000 1.288 74 I HN 0.052 8.062 8.210 -0.143 0.114 0.448 75 P HA 0.216 4.774 4.420 0.005 -0.135 0.282 75 P C 0.326 177.629 177.300 0.005 0.000 1.262 75 P CA -1.311 61.788 63.100 -0.002 0.000 0.773 75 P CB 0.154 31.856 31.700 0.003 0.000 0.879 76 I N 1.293 121.873 120.570 0.017 0.000 2.367 76 I HA -0.501 3.684 4.170 0.024 0.000 0.256 76 I C 0.844 176.972 176.117 0.019 0.000 1.132 76 I CA 1.329 62.644 61.300 0.024 0.000 1.397 76 I CB -1.180 36.840 38.000 0.033 0.000 1.074 76 I HN -0.290 7.824 8.210 0.025 0.111 0.435 77 A N -2.002 120.828 122.820 0.016 0.000 2.450 77 A HA -0.106 4.222 4.320 0.014 0.000 0.255 77 A C 0.536 178.126 177.584 0.010 0.000 1.096 77 A CA 1.154 53.198 52.037 0.013 0.000 0.778 77 A CB 0.038 19.045 19.000 0.012 0.000 1.031 77 A HN -0.026 8.103 8.150 0.017 0.031 0.494 78 G N 2.035 110.841 108.800 0.011 0.000 2.267 78 G HA2 -0.313 3.653 3.960 0.010 0.000 0.257 78 G HA3 -0.313 3.651 3.960 0.007 0.000 0.257 78 G C 0.127 175.035 174.900 0.013 0.000 0.998 78 G CA 0.305 45.411 45.100 0.010 0.000 0.620 78 G HN 0.394 8.691 8.290 0.012 0.000 0.529 79 M N 1.074 120.683 119.600 0.016 0.000 2.247 79 M HA -0.132 4.605 4.480 0.019 -0.246 0.318 79 M C -0.032 176.286 176.300 0.030 0.000 1.054 79 M CA 1.104 56.418 55.300 0.023 0.000 1.117 79 M CB 0.694 33.312 32.600 0.029 0.000 1.515 79 M HN -0.675 7.404 8.290 0.015 0.220 0.442 80 V N 5.018 124.956 119.914 0.040 0.000 2.488 80 V HA 0.168 4.311 4.120 0.038 0.000 0.293 80 V C -2.275 173.862 176.094 0.071 0.000 1.027 80 V CA -1.268 61.058 62.300 0.044 0.000 0.862 80 V CB 2.203 34.046 31.823 0.033 0.000 1.008 80 V HN 0.211 8.428 8.190 0.045 0.000 0.428 81 V N 7.016 126.975 119.914 0.075 0.000 2.482 81 V HA 0.305 4.517 4.120 0.154 0.000 0.295 81 V C -1.158 174.980 176.094 0.074 0.000 1.026 81 V CA -0.684 61.683 62.300 0.111 0.000 0.856 81 V CB 2.685 34.582 31.823 0.122 0.000 1.001 81 V HN 0.206 8.428 8.190 0.055 0.000 0.424 82 N N 5.607 124.361 118.700 0.090 0.000 2.595 82 N HA 0.162 4.925 4.740 0.038 0.000 0.291 82 N C -0.682 174.878 175.510 0.083 0.000 1.706 82 N CA -0.093 52.994 53.050 0.061 0.000 0.867 82 N CB 1.472 39.986 38.487 0.045 0.000 1.414 82 N HN 0.466 8.921 8.380 0.125 0.000 0.492 83 R N -3.724 116.853 120.500 0.129 0.000 3.460 83 R HA -0.434 4.178 4.340 0.319 -0.081 0.254 83 R C -1.692 174.696 176.300 0.147 0.000 1.028 83 R CA 0.927 57.137 56.100 0.183 0.000 0.688 83 R CB -2.778 27.595 30.300 0.122 0.000 1.062 83 R HN 0.155 8.508 8.270 0.138 0.000 0.463 84 L N -5.283 116.011 121.223 0.118 0.000 3.887 84 L HA -0.340 4.182 4.340 0.049 -0.153 0.546 84 L C 0.130 177.029 176.870 0.049 0.000 1.196 84 L CA 0.849 55.728 54.840 0.064 0.000 0.777 84 L CB -1.531 40.554 42.059 0.043 0.000 1.346 84 L HN -0.106 8.191 8.230 0.132 0.012 0.810 85 D N 0.239 120.665 120.400 0.043 0.000 2.342 85 D HA 0.062 4.722 4.640 0.034 0.000 0.221 85 D C 0.264 176.576 176.300 0.020 0.000 1.101 85 D CA 0.013 54.032 54.000 0.032 0.000 0.837 85 D CB 0.086 40.905 40.800 0.031 0.000 0.938 85 D HN -0.204 8.194 8.370 0.045 0.000 0.508 86 E N -1.586 118.623 120.200 0.016 0.000 2.511 86 E HA -0.104 4.251 4.350 0.008 0.000 0.196 86 E C -0.402 176.199 176.600 0.002 0.000 1.066 86 E CA 0.906 57.310 56.400 0.007 0.000 0.871 86 E CB 0.254 29.956 29.700 0.003 0.000 0.863 86 E HN 0.386 8.675 8.360 0.018 0.082 0.520 87 I N -1.012 119.559 120.570 0.003 0.000 4.512 87 I HA 0.205 4.372 4.170 -0.005 0.000 0.215 87 I C -0.466 175.652 176.117 0.002 0.000 1.360 87 I CA -1.463 59.836 61.300 -0.002 0.000 1.370 87 I CB 0.983 38.978 38.000 -0.008 0.000 1.496 87 I HN -0.754 7.394 8.210 0.008 0.067 0.536 88 E N -0.180 120.020 120.200 -0.000 0.000 2.349 88 E HA 0.083 4.436 4.350 0.005 0.000 0.290 88 E C -0.362 176.238 176.600 -0.000 0.000 0.901 88 E CA -0.061 56.340 56.400 0.002 0.000 0.800 88 E CB 0.913 30.613 29.700 0.000 0.000 1.303 88 E HN 0.053 8.410 8.360 -0.004 0.000 0.397 89 G N 2.716 111.518 108.800 0.003 0.000 2.195 89 G HA2 -0.462 3.501 3.960 0.005 0.000 0.256 89 G HA3 -0.462 3.498 3.960 0.000 0.000 0.256 89 G C -0.770 174.127 174.900 -0.006 0.000 0.817 89 G CA 0.913 46.014 45.100 0.001 0.000 1.235 89 G HN 0.564 8.859 8.290 0.007 0.000 0.358 90 S N 1.210 116.905 115.700 -0.007 0.000 2.612 90 S HA -0.003 4.454 4.470 -0.021 0.000 0.167 90 S C -1.728 172.857 174.600 -0.026 0.000 0.961 90 S CA -0.500 57.689 58.200 -0.019 0.000 1.085 90 S CB 0.771 63.958 63.200 -0.021 0.000 1.477 90 S HN -0.302 8.007 8.310 -0.001 0.000 0.413 91 D N 2.320 122.701 120.400 -0.031 0.000 10.781 91 D HA -0.289 4.318 4.640 -0.055 0.000 0.338 91 D C -0.946 175.349 176.300 -0.009 0.000 3.118 91 D CA 0.676 54.648 54.000 -0.046 0.000 2.702 91 D CB -0.313 40.438 40.800 -0.081 0.000 1.194 91 D HN 0.068 8.421 8.370 -0.028 0.000 0.935 92 C N 0.745 120.047 119.300 0.003 0.000 5.277 92 C HA -0.137 4.384 4.460 0.103 0.000 0.288 92 C C 0.606 175.707 174.990 0.184 0.000 1.336 92 C CA 1.232 60.313 59.018 0.105 0.000 1.801 92 C CB 1.696 29.529 27.740 0.154 0.000 2.096 92 C HN 0.365 8.567 8.230 -0.046 0.000 0.493 93 M N -4.809 114.943 119.600 0.253 0.000 7.319 93 M HA -0.494 4.402 4.480 0.693 0.000 0.229 93 M C -1.926 174.709 176.300 0.559 0.000 0.480 93 M CA 1.979 57.526 55.300 0.413 0.000 1.311 93 M CB -0.740 31.894 32.600 0.057 0.000 0.421 93 M HN -0.478 7.857 8.290 0.076 0.000 0.214 94 F N -8.844 111.189 119.950 0.138 0.000 2.744 94 F HA 0.449 4.993 4.527 0.055 0.017 0.311 94 F C -3.071 172.754 175.800 0.041 0.000 1.144 94 F CA -1.055 56.988 58.000 0.071 0.000 0.938 94 F CB 2.395 41.424 39.000 0.048 0.000 1.292 94 F HN -0.276 8.054 8.300 0.050 0.000 0.444 95 E N -1.467 118.728 120.200 -0.010 0.000 2.264 95 E HA 0.906 5.263 4.350 -0.271 -0.170 0.260 95 E C -1.609 175.008 176.600 0.028 0.000 0.961 95 E CA -2.419 53.920 56.400 -0.100 0.000 0.834 95 E CB 3.786 33.463 29.700 -0.038 0.000 1.230 95 E HN -0.023 8.429 8.360 0.153 0.000 0.412 96 I N 0.392 120.965 120.570 0.005 0.000 2.583 96 I HA 0.435 4.666 4.170 0.103 0.000 0.276 96 I C -0.507 175.627 176.117 0.029 0.000 1.089 96 I CA -0.994 60.341 61.300 0.058 0.000 1.103 96 I CB 0.683 38.725 38.000 0.071 0.000 1.209 96 I HN 0.509 8.591 8.210 -0.029 0.111 0.484 97 T N 2.886 117.459 114.554 0.032 0.000 2.870 97 T HA 0.547 4.986 4.350 0.016 -0.079 0.277 97 T C -0.458 174.251 174.700 0.016 0.000 1.000 97 T CA -2.779 59.334 62.100 0.020 0.000 0.982 97 T CB 2.970 71.851 68.868 0.021 0.000 1.249 97 T HN -0.202 8.065 8.240 0.045 0.000 0.589 98 G N -1.216 107.590 108.800 0.011 0.000 2.508 98 G HA2 -0.176 3.855 3.960 0.010 0.000 0.232 98 G HA3 -0.176 3.837 3.960 0.007 -0.049 0.232 98 G C -1.541 173.360 174.900 0.002 0.000 1.450 98 G CA 0.240 45.345 45.100 0.008 0.000 0.923 98 G HN 0.014 8.311 8.290 0.011 0.000 0.559 99 S N -0.304 115.398 115.700 0.003 0.000 2.694 99 S HA 0.313 4.782 4.470 -0.001 0.000 0.273 99 S C 0.863 175.465 174.600 0.003 0.000 1.180 99 S CA -0.597 57.604 58.200 0.000 0.000 0.864 99 S CB 1.318 64.515 63.200 -0.004 0.000 1.198 99 S HN -0.428 7.886 8.310 0.007 0.000 0.499 100 T N 2.133 116.688 114.554 0.001 0.000 2.565 100 T HA -0.150 4.202 4.350 0.003 0.000 0.265 100 T C 0.289 174.994 174.700 0.007 0.000 1.082 100 T CA 2.816 64.918 62.100 0.003 0.000 1.173 100 T CB 0.231 69.099 68.868 0.000 0.000 0.864 100 T HN -0.215 8.024 8.240 -0.002 0.000 0.425 101 V N -1.093 118.827 119.914 0.010 0.000 3.829 101 V HA 0.185 4.316 4.120 0.019 0.000 0.409 101 V C -1.710 174.402 176.094 0.030 0.000 1.319 101 V CA -0.037 62.274 62.300 0.019 0.000 1.906 101 V CB 0.178 32.013 31.823 0.019 0.000 0.812 101 V HN -0.600 7.594 8.190 0.008 0.000 0.520 102 E N 3.727 123.943 120.200 0.028 0.000 2.222 102 E HA 0.256 4.641 4.350 0.058 0.000 0.267 102 E C -2.117 174.510 176.600 0.045 0.000 0.884 102 E CA -0.653 55.770 56.400 0.039 0.000 0.764 102 E CB 2.342 32.052 29.700 0.016 0.000 1.169 102 E HN -0.285 8.087 8.360 0.020 0.000 0.413 103 R N 3.935 124.480 120.500 0.074 0.000 2.502 103 R HA 0.188 4.547 4.340 0.032 0.000 0.298 103 R C -1.615 174.724 176.300 0.066 0.000 1.018 103 R CA -0.621 55.509 56.100 0.051 0.000 0.899 103 R CB 2.000 32.313 30.300 0.022 0.000 1.181 103 R HN 0.294 8.635 8.270 0.119 0.000 0.444 104 I N 7.038 127.631 120.570 0.038 0.000 2.297 104 I HA 0.058 4.271 4.170 0.072 0.000 0.291 104 I C -1.743 174.344 176.117 -0.049 0.000 1.033 104 I CA -0.494 60.834 61.300 0.045 0.000 1.253 104 I CB 1.718 39.791 38.000 0.121 0.000 1.396 104 I HN 0.151 8.255 8.210 0.026 0.121 0.476 105 V N 9.490 129.368 119.914 -0.060 0.000 2.304 105 V HA 0.070 4.073 4.120 -0.195 0.000 0.262 105 V C -0.932 175.050 176.094 -0.186 0.000 1.061 105 V CA -0.282 61.937 62.300 -0.136 0.000 0.872 105 V CB -0.295 31.476 31.823 -0.087 0.000 1.077 105 V HN 0.482 8.672 8.190 -0.001 0.000 0.480 106 V N 7.969 127.650 119.914 -0.388 0.000 2.546 106 V HA 0.005 4.079 4.120 -0.327 -0.150 0.284 106 V C -0.538 175.407 176.094 -0.248 0.000 1.050 106 V CA -0.306 61.737 62.300 -0.427 0.000 0.981 106 V CB 0.746 32.124 31.823 -0.741 0.000 0.990 106 V HN -0.327 7.522 8.190 -0.568 0.000 0.474 107 H N 5.710 124.632 119.070 -0.246 0.000 2.679 107 H HA -0.105 4.368 4.556 -0.138 0.000 0.369 107 H C 0.390 175.655 175.328 -0.104 0.000 1.178 107 H CA 1.203 57.159 56.048 -0.154 0.000 1.419 107 H CB 1.850 31.534 29.762 -0.130 0.000 1.458 107 H HN -0.055 8.114 8.280 -0.010 0.106 0.605 108 C N 1.783 121.018 119.300 -0.109 0.000 2.876 108 C HA -0.149 4.209 4.460 -0.170 0.000 0.276 108 C C -0.035 174.896 174.990 -0.099 0.000 1.582 108 C CA 0.913 59.816 59.018 -0.191 0.000 2.061 108 C CB 1.429 28.966 27.740 -0.338 0.000 2.044 108 C HN 0.279 8.359 8.230 -0.251 0.000 0.647 109 N N -2.747 115.841 118.700 -0.187 0.000 2.223 109 N HA -0.073 4.658 4.740 -0.016 0.000 0.309 109 N C -1.432 174.037 175.510 -0.069 0.000 0.844 109 N CA 0.604 53.624 53.050 -0.050 0.000 0.672 109 N CB 1.046 39.572 38.487 0.064 0.000 2.157 109 N HN -0.009 8.128 8.380 -0.406 0.000 0.984 110 N N 1.361 119.965 118.700 -0.160 0.000 2.623 110 N HA -0.188 4.461 4.740 -0.152 0.000 0.271 110 N C -2.329 173.202 175.510 0.036 0.000 1.206 110 N CA 1.078 54.074 53.050 -0.091 0.000 0.666 110 N CB -1.175 37.265 38.487 -0.077 0.000 0.887 110 N HN 0.067 8.244 8.380 -0.339 0.000 0.554 111 N N -0.404 118.367 118.700 0.119 0.000 3.951 111 N HA -0.064 4.746 4.740 0.115 0.000 0.222 111 N C -0.437 175.199 175.510 0.210 0.000 1.352 111 N CA -0.222 52.919 53.050 0.151 0.000 0.852 111 N CB 0.623 39.203 38.487 0.155 0.000 1.444 111 N HN -0.317 8.169 8.380 0.177 0.000 0.473 112 Q N -0.325 119.584 119.800 0.182 0.000 2.297 112 Q HA -0.303 4.133 4.340 0.159 0.000 0.208 112 Q C 0.935 177.088 176.000 0.255 0.000 0.981 112 Q CA 3.303 59.216 55.803 0.184 0.000 0.876 112 Q CB 0.008 28.833 28.738 0.144 0.000 0.921 112 Q HN 0.438 8.800 8.270 0.153 0.000 0.446 113 D N -1.053 119.539 120.400 0.321 0.000 2.084 113 D HA -0.259 4.812 4.640 0.719 0.000 0.196 113 D C 1.658 178.027 176.300 0.115 0.000 0.985 113 D CA 2.846 57.058 54.000 0.352 0.000 0.826 113 D CB -1.035 39.993 40.800 0.380 0.000 0.978 113 D HN 0.256 8.758 8.370 0.292 0.043 0.456 114 F N 2.176 122.160 119.950 0.058 0.000 2.025 114 F HA -0.531 4.023 4.527 0.045 0.000 0.297 114 F C 1.511 177.304 175.800 -0.011 0.000 1.132 114 F CA 3.580 61.600 58.000 0.033 0.000 1.191 114 F CB -0.115 38.910 39.000 0.043 0.000 0.963 114 F HN -0.725 7.798 8.300 0.372 0.000 0.481 115 Q N -2.209 117.567 119.800 -0.039 0.000 2.173 115 Q HA -0.429 3.677 4.340 -0.390 0.000 0.208 115 Q C 2.819 178.712 176.000 -0.179 0.000 0.989 115 Q CA 3.033 58.734 55.803 -0.169 0.000 0.872 115 Q CB -0.837 27.917 28.738 0.026 0.000 0.909 115 Q HN -0.427 8.004 8.270 0.268 0.000 0.420 116 E N 0.272 120.433 120.200 -0.065 0.000 2.017 116 E HA -0.303 4.032 4.350 -0.024 0.000 0.193 116 E C 1.928 178.418 176.600 -0.184 0.000 0.997 116 E CA 3.422 59.800 56.400 -0.037 0.000 0.804 116 E CB -0.174 29.672 29.700 0.244 0.000 0.757 116 E HN -0.635 7.627 8.360 0.028 0.115 0.448 117 W N -0.268 120.787 121.300 -0.408 0.000 2.304 117 W HA -0.412 4.243 4.660 -0.299 -0.174 0.315 117 W C 2.912 179.102 176.519 -0.549 0.000 1.233 117 W CA 3.536 60.595 57.345 -0.476 0.000 1.261 117 W CB -0.157 28.960 29.460 -0.572 0.000 1.150 117 W HN 0.231 8.273 8.180 -0.229 0.000 0.494 118 M N -4.096 115.202 119.600 -0.503 0.000 2.229 118 M HA -0.321 3.812 4.480 -0.579 0.000 0.264 118 M C 2.692 178.830 176.300 -0.270 0.000 1.063 118 M CA 1.563 56.550 55.300 -0.521 0.000 1.114 118 M CB -1.603 30.598 32.600 -0.666 0.000 1.387 118 M HN 0.082 8.022 8.290 -0.594 -0.007 0.420 119 E N 0.090 120.163 120.200 -0.212 0.000 2.031 119 E HA -0.373 3.908 4.350 -0.116 0.000 0.193 119 E C 2.521 179.061 176.600 -0.101 0.000 0.994 119 E CA 3.625 59.949 56.400 -0.126 0.000 0.800 119 E CB 0.001 29.648 29.700 -0.090 0.000 0.752 119 E HN 0.204 8.193 8.360 -0.229 0.234 0.447 120 Q N -0.991 118.744 119.800 -0.109 0.000 1.990 120 Q HA -0.251 4.048 4.340 -0.068 0.000 0.200 120 Q C 2.380 178.346 176.000 -0.056 0.000 0.980 120 Q CA 3.050 58.801 55.803 -0.086 0.000 0.832 120 Q CB -0.351 28.314 28.738 -0.122 0.000 0.897 120 Q HN 0.433 8.518 8.270 -0.133 0.105 0.427 121 L N 0.039 121.233 121.223 -0.049 0.000 2.197 121 L HA -0.509 3.854 4.340 0.039 0.000 0.215 121 L C 2.187 179.045 176.870 -0.021 0.000 1.095 121 L CA 3.135 57.974 54.840 -0.001 0.000 0.764 121 L CB -0.925 41.143 42.059 0.015 0.000 0.897 121 L HN 0.494 8.579 8.230 -0.071 0.102 0.436 122 N N -1.960 116.707 118.700 -0.055 0.000 2.080 122 N HA -0.293 4.426 4.740 -0.035 0.000 0.189 122 N C 2.308 177.804 175.510 -0.025 0.000 1.036 122 N CA 3.684 56.708 53.050 -0.044 0.000 0.846 122 N CB 0.290 38.741 38.487 -0.060 0.000 1.015 122 N HN -0.346 7.835 8.380 -0.084 0.149 0.423 123 R N -0.407 120.076 120.500 -0.028 0.000 2.090 123 R HA -0.125 4.332 4.340 -0.016 -0.127 0.228 123 R C 2.634 178.929 176.300 -0.008 0.000 1.110 123 R CA 2.213 58.302 56.100 -0.019 0.000 0.973 123 R CB -0.504 29.782 30.300 -0.024 0.000 0.869 123 R HN -0.583 7.597 8.270 -0.039 0.067 0.440 124 L N -1.349 119.871 121.223 -0.006 0.000 1.921 124 L HA -0.338 4.008 4.340 0.009 0.000 0.219 124 L C 1.607 178.486 176.870 0.015 0.000 1.081 124 L CA 2.943 57.789 54.840 0.009 0.000 0.771 124 L CB -0.464 41.606 42.059 0.020 0.000 0.888 124 L HN 0.601 8.687 8.230 -0.014 0.136 0.433 125 T N -7.976 106.590 114.554 0.020 0.000 2.760 125 T HA -0.382 3.983 4.350 0.025 0.000 0.269 125 T C 0.635 175.343 174.700 0.014 0.000 1.047 125 T CA 2.204 64.317 62.100 0.022 0.000 1.139 125 T CB 0.272 69.158 68.868 0.029 0.000 0.855 125 T HN -0.503 7.751 8.240 0.024 0.000 0.471 126 K N -0.507 119.897 120.400 0.007 0.000 2.632 126 K HA 0.104 4.428 4.320 0.006 0.000 0.267 126 K C -0.765 175.836 176.600 0.003 0.000 1.028 126 K CA -1.271 55.018 56.287 0.004 0.000 1.045 126 K CB 0.996 33.495 32.500 -0.001 0.000 1.400 126 K HN -0.768 7.373 8.250 0.004 0.112 0.522 127 S N -0.202 115.498 115.700 0.001 0.000 2.399 127 S HA 0.084 4.554 4.470 0.001 0.000 0.215 127 S C -0.413 174.186 174.600 -0.003 0.000 1.456 127 S CA -0.681 57.520 58.200 0.000 0.000 1.199 127 S CB 0.031 63.232 63.200 0.002 0.000 1.063 127 S HN 0.146 8.456 8.310 -0.000 0.000 0.476 128 G N 4.793 113.590 108.800 -0.005 0.000 2.555 128 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.686 128 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.686 128 G C -3.409 171.484 174.900 -0.011 0.000 1.275 128 G CA -0.899 44.196 45.100 -0.008 0.000 0.871 128 G HN -0.519 7.768 8.290 -0.005 0.000 0.603 129 P HA 0.200 4.609 4.420 -0.019 0.000 0.277 129 P C -0.565 176.726 177.300 -0.014 0.000 1.240 129 P CA -0.797 62.294 63.100 -0.016 0.000 0.798 129 P CB 1.151 32.841 31.700 -0.017 0.000 0.979 130 S N 2.718 118.408 115.700 -0.016 0.000 2.414 130 S HA -0.062 4.401 4.470 -0.011 0.000 0.290 130 S C 0.059 174.652 174.600 -0.011 0.000 1.160 130 S CA 0.688 58.880 58.200 -0.013 0.000 1.069 130 S CB -0.175 63.015 63.200 -0.016 0.000 1.012 130 S HN 0.078 8.376 8.310 -0.020 0.000 0.510 131 S N 5.179 120.874 115.700 -0.009 0.000 3.391 131 S HA -0.172 4.294 4.470 -0.006 0.000 0.458 131 S C -0.344 174.251 174.600 -0.008 0.000 0.812 131 S CA 0.768 58.964 58.200 -0.007 0.000 1.366 131 S CB -0.414 62.783 63.200 -0.006 0.000 0.943 131 S HN 0.439 8.744 8.310 -0.008 0.000 0.680 132 G N 0.000 108.795 108.800 -0.008 0.000 5.446 132 G HA2 0.000 nan 3.960 nan 0.000 0.244 132 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 132 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 132 G HN 0.000 8.285 8.290 -0.008 0.000 0.925