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 1x52_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTVA SRLSDTKAAG EVKALDDFYK MLQHEPDRAF YGLKQVEKAN DATA SEQUENCE EAMAIDTLLI SDELFRHQDV ATRSRYVRLV DSVKENAGTV RIFSSLHVSG DATA SEQUENCE EQLSQLTGVA AILRFPVPSG PSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -1.370 114.327 115.700 -0.005 0.000 4.772 2 S HA 0.168 4.639 4.470 0.001 0.000 0.177 2 S C 0.249 174.836 174.600 -0.022 0.000 1.117 2 S CA -0.245 57.950 58.200 -0.008 0.000 1.250 2 S CB 0.715 63.909 63.200 -0.010 0.000 1.749 2 S HN 0.163 8.468 8.310 -0.009 0.000 0.589 3 S N 1.888 117.566 115.700 -0.038 0.000 2.633 3 S HA 0.030 4.438 4.470 -0.103 0.000 0.257 3 S C 0.648 175.224 174.600 -0.039 0.000 1.265 3 S CA 0.522 58.683 58.200 -0.065 0.000 0.980 3 S CB 0.763 63.921 63.200 -0.070 0.000 1.017 3 S HN -0.163 8.128 8.310 -0.031 0.000 0.577 4 G N -0.234 108.541 108.800 -0.043 0.000 2.632 4 G HA2 -0.205 3.749 3.960 -0.009 0.000 0.224 4 G HA3 -0.205 3.751 3.960 -0.005 0.000 0.224 4 G C -1.399 173.509 174.900 0.013 0.000 1.341 4 G CA -0.735 44.358 45.100 -0.011 0.000 0.880 4 G HN -0.102 8.144 8.290 -0.073 0.000 0.566 5 S N -0.320 115.396 115.700 0.026 0.000 3.471 5 S HA -0.216 4.273 4.470 0.032 0.000 0.577 5 S C -0.967 173.674 174.600 0.068 0.000 0.626 5 S CA 0.254 58.480 58.200 0.043 0.000 1.399 5 S CB 0.124 63.352 63.200 0.048 0.000 0.984 5 S HN -0.024 8.297 8.310 0.018 0.000 0.905 6 S N 0.573 116.303 115.700 0.050 0.000 3.552 6 S HA -0.204 4.288 4.470 0.037 0.000 0.351 6 S C -0.492 174.156 174.600 0.081 0.000 0.819 6 S CA 0.602 58.831 58.200 0.049 0.000 1.345 6 S CB 0.231 63.450 63.200 0.032 0.000 1.425 6 S HN -0.016 8.315 8.310 0.035 0.000 0.546 7 G N 2.457 111.306 108.800 0.083 0.000 2.718 7 G HA2 0.214 4.233 3.960 0.099 0.000 0.295 7 G HA3 0.214 4.280 3.960 0.177 0.000 0.295 7 G C -2.052 172.891 174.900 0.071 0.000 1.421 7 G CA 0.661 45.828 45.100 0.112 0.000 0.902 7 G HN -0.149 8.177 8.290 0.060 0.000 0.501 8 T N -0.734 113.859 114.554 0.066 0.000 2.669 8 T HA 0.317 4.690 4.350 0.040 0.000 0.283 8 T C -1.507 173.224 174.700 0.051 0.000 1.019 8 T CA -0.375 61.752 62.100 0.045 0.000 1.039 8 T CB 1.199 70.085 68.868 0.029 0.000 1.374 8 T HN -0.208 8.077 8.240 0.075 0.000 0.523 9 V N 1.679 121.618 119.914 0.042 0.000 2.610 9 V HA 0.244 4.398 4.120 0.056 0.000 0.298 9 V C -1.270 174.846 176.094 0.038 0.000 1.067 9 V CA 0.331 62.659 62.300 0.047 0.000 0.894 9 V CB 1.484 33.336 31.823 0.047 0.000 1.015 9 V HN 0.101 8.310 8.190 0.033 0.000 0.432 10 A N 8.957 131.802 122.820 0.041 0.000 2.604 10 A HA 0.056 4.392 4.320 0.027 0.000 0.248 10 A C -0.852 176.754 177.584 0.038 0.000 1.466 10 A CA -0.302 51.756 52.037 0.035 0.000 1.222 10 A CB -1.812 17.209 19.000 0.034 0.000 0.945 10 A HN 0.592 8.772 8.150 0.050 0.000 0.600 11 S N -0.520 115.201 115.700 0.035 0.000 2.552 11 S HA -0.147 4.345 4.470 0.036 0.000 0.289 11 S C -0.322 174.293 174.600 0.026 0.000 1.304 11 S CA 0.820 59.039 58.200 0.031 0.000 1.063 11 S CB 0.358 63.573 63.200 0.026 0.000 0.848 11 S HN -0.383 7.841 8.310 0.033 0.105 0.499 12 R N 5.412 125.928 120.500 0.026 0.000 2.634 12 R HA 0.172 4.522 4.340 0.018 0.000 0.263 12 R C -1.998 174.314 176.300 0.020 0.000 1.060 12 R CA -0.676 55.438 56.100 0.022 0.000 0.898 12 R CB 1.326 31.642 30.300 0.027 0.000 1.253 12 R HN 0.144 8.430 8.270 0.027 0.000 0.461 13 L N 2.363 123.594 121.223 0.014 0.000 2.473 13 L HA 0.176 4.518 4.340 0.003 0.000 0.268 13 L C 0.177 177.056 176.870 0.014 0.000 1.215 13 L CA 0.450 55.295 54.840 0.008 0.000 0.823 13 L CB -0.197 41.865 42.059 0.005 0.000 1.099 13 L HN 0.293 8.531 8.230 0.013 0.000 0.483 14 S N 0.313 116.014 115.700 0.002 0.000 2.790 14 S HA 0.069 4.554 4.470 0.024 0.000 0.292 14 S C -1.387 173.198 174.600 -0.025 0.000 1.197 14 S CA -1.277 56.926 58.200 0.005 0.000 0.851 14 S CB 2.193 65.406 63.200 0.022 0.000 1.217 14 S HN -0.210 8.093 8.310 -0.011 0.000 0.526 15 D N 0.126 120.504 120.400 -0.037 0.000 2.493 15 D HA -0.057 4.560 4.640 -0.039 0.000 0.240 15 D C 1.140 177.386 176.300 -0.091 0.000 1.142 15 D CA 0.299 54.264 54.000 -0.058 0.000 0.872 15 D CB 0.762 41.524 40.800 -0.064 0.000 1.173 15 D HN 0.299 8.656 8.370 -0.021 0.000 0.467 16 T N 7.525 122.036 114.554 -0.073 0.000 2.788 16 T HA -0.428 3.876 4.350 -0.077 0.000 0.268 16 T C 1.244 175.879 174.700 -0.107 0.000 1.044 16 T CA 3.472 65.525 62.100 -0.078 0.000 1.139 16 T CB 0.192 69.027 68.868 -0.054 0.000 0.867 16 T HN 0.291 8.498 8.240 -0.054 0.000 0.454 17 K N 0.546 120.879 120.400 -0.111 0.000 2.002 17 K HA -0.255 3.994 4.320 -0.119 0.000 0.209 17 K C 1.738 178.211 176.600 -0.211 0.000 1.048 17 K CA 2.740 58.947 56.287 -0.134 0.000 0.930 17 K CB -0.121 32.316 32.500 -0.105 0.000 0.714 17 K HN -0.738 7.644 8.250 -0.091 -0.187 0.438 18 A N -1.695 120.966 122.820 -0.265 0.000 1.933 18 A HA -0.242 3.783 4.320 -0.491 0.000 0.218 18 A C 1.918 179.250 177.584 -0.420 0.000 1.175 18 A CA 2.809 54.572 52.037 -0.456 0.000 0.628 18 A CB -0.554 18.058 19.000 -0.647 0.000 0.814 18 A HN -0.434 7.890 8.150 -0.212 -0.301 0.444 19 A N -2.476 120.185 122.820 -0.265 0.000 2.066 19 A HA -0.139 4.074 4.320 -0.177 0.000 0.218 19 A C 2.160 179.649 177.584 -0.158 0.000 1.157 19 A CA 2.350 54.279 52.037 -0.179 0.000 0.670 19 A CB -0.398 18.539 19.000 -0.105 0.000 0.804 19 A HN 0.639 8.477 8.150 -0.219 0.180 0.453 20 G N -1.050 107.646 108.800 -0.174 0.000 2.394 20 G HA2 -0.346 3.556 3.960 -0.097 0.000 0.214 20 G HA3 -0.346 3.533 3.960 -0.134 0.000 0.214 20 G C 1.247 176.030 174.900 -0.195 0.000 1.176 20 G CA 1.968 46.981 45.100 -0.145 0.000 0.786 20 G HN -0.308 7.836 8.290 -0.191 0.031 0.533 21 E N 2.319 122.303 120.200 -0.361 0.000 2.038 21 E HA -0.358 3.679 4.350 -0.522 0.000 0.195 21 E C 2.636 178.925 176.600 -0.519 0.000 1.000 21 E CA 3.280 59.263 56.400 -0.696 0.000 0.803 21 E CB -0.373 28.591 29.700 -1.227 0.000 0.750 21 E HN -0.742 7.396 8.360 -0.369 0.000 0.448 22 V N -0.535 119.162 119.914 -0.361 0.000 2.332 22 V HA -0.583 3.515 4.120 -0.037 0.000 0.248 22 V C 1.508 177.602 176.094 -0.001 0.000 1.055 22 V CA 4.814 67.047 62.300 -0.111 0.000 1.038 22 V CB -0.281 31.503 31.823 -0.065 0.000 0.651 22 V HN 0.372 8.207 8.190 -0.413 0.107 0.450 23 K N -0.283 120.101 120.400 -0.026 0.000 2.032 23 K HA -0.396 3.952 4.320 0.046 0.000 0.209 23 K C 1.885 178.526 176.600 0.069 0.000 1.048 23 K CA 3.587 59.889 56.287 0.024 0.000 0.927 23 K CB -0.174 32.326 32.500 0.001 0.000 0.712 23 K HN -0.058 8.034 8.250 -0.081 0.110 0.441 24 A N -0.141 122.717 122.820 0.063 0.000 1.902 24 A HA -0.321 4.069 4.320 0.117 0.000 0.217 24 A C 1.882 179.584 177.584 0.197 0.000 1.181 24 A CA 3.156 55.269 52.037 0.127 0.000 0.623 24 A CB -0.568 18.509 19.000 0.128 0.000 0.818 24 A HN -0.164 7.988 8.150 0.004 0.000 0.443 25 L N -1.728 119.641 121.223 0.245 0.000 2.042 25 L HA -0.440 3.907 4.340 0.012 0.000 0.210 25 L C 1.624 178.615 176.870 0.202 0.000 1.076 25 L CA 3.560 58.510 54.840 0.183 0.000 0.749 25 L CB -0.079 42.157 42.059 0.295 0.000 0.893 25 L HN 0.350 8.547 8.230 0.231 0.172 0.432 26 D N -0.980 119.559 120.400 0.233 0.000 2.097 26 D HA -0.302 4.553 4.640 0.357 0.000 0.197 26 D C 1.805 178.245 176.300 0.233 0.000 0.984 26 D CA 4.417 58.571 54.000 0.256 0.000 0.826 26 D CB -0.031 40.870 40.800 0.169 0.000 0.973 26 D HN 0.190 8.593 8.370 0.184 0.078 0.460 27 D N -0.262 120.247 120.400 0.181 0.000 2.117 27 D HA -0.258 4.455 4.640 0.122 0.000 0.198 27 D C 2.062 178.453 176.300 0.151 0.000 0.982 27 D CA 3.366 57.451 54.000 0.142 0.000 0.828 27 D CB 0.245 41.110 40.800 0.108 0.000 0.967 27 D HN -0.026 8.442 8.370 0.164 0.000 0.464 28 F N 1.684 121.664 119.950 0.050 0.000 2.026 28 F HA -0.492 4.055 4.527 0.034 0.000 0.296 28 F C 1.353 177.208 175.800 0.092 0.000 1.133 28 F CA 3.926 61.938 58.000 0.020 0.000 1.188 28 F CB 0.223 39.173 39.000 -0.084 0.000 0.968 28 F HN -0.167 8.319 8.300 0.309 0.000 0.476 29 Y N -1.901 118.556 120.300 0.261 0.000 2.207 29 Y HA -0.481 4.143 4.550 0.124 0.000 0.287 29 Y C 2.306 178.202 175.900 -0.007 0.000 1.156 29 Y CA 2.207 60.386 58.100 0.131 0.000 1.182 29 Y CB -0.705 37.850 38.460 0.158 0.000 0.979 29 Y HN 0.306 8.733 8.280 0.435 0.114 0.521 30 K N -1.179 119.343 120.400 0.205 0.000 2.015 30 K HA -0.502 3.876 4.320 0.098 0.000 0.216 30 K C 2.212 178.890 176.600 0.129 0.000 1.052 30 K CA 4.071 60.447 56.287 0.147 0.000 0.937 30 K CB -0.205 32.399 32.500 0.173 0.000 0.719 30 K HN 0.160 8.567 8.250 0.261 0.000 0.446 31 M N -2.442 117.185 119.600 0.045 0.000 2.159 31 M HA -0.306 4.246 4.480 0.120 0.000 0.263 31 M C 2.360 178.613 176.300 -0.079 0.000 1.063 31 M CA 3.140 58.436 55.300 -0.007 0.000 1.110 31 M CB -0.321 32.202 32.600 -0.127 0.000 1.374 31 M HN -0.622 7.594 8.290 0.004 0.076 0.411 32 L N -1.282 119.832 121.223 -0.182 0.000 2.079 32 L HA -0.335 3.923 4.340 -0.136 0.000 0.210 32 L C 1.583 178.437 176.870 -0.027 0.000 1.081 32 L CA 2.771 57.546 54.840 -0.109 0.000 0.752 32 L CB -0.268 41.800 42.059 0.015 0.000 0.896 32 L HN 0.098 8.101 8.230 -0.260 0.070 0.433 33 Q N -3.285 116.471 119.800 -0.073 0.000 1.965 33 Q HA -0.242 4.033 4.340 -0.108 0.000 0.200 33 Q C 1.911 177.823 176.000 -0.146 0.000 0.981 33 Q CA 2.219 57.923 55.803 -0.165 0.000 0.834 33 Q CB 0.104 28.646 28.738 -0.326 0.000 0.900 33 Q HN -0.432 7.785 8.270 -0.064 0.015 0.426 34 H N -1.338 117.728 119.070 -0.006 0.000 2.524 34 H HA -0.111 4.445 4.556 0.001 0.000 0.301 34 H C 0.571 175.899 175.328 -0.001 0.000 1.033 34 H CA 1.931 57.976 56.048 -0.004 0.000 1.179 34 H CB 0.797 30.555 29.762 -0.007 0.000 1.446 34 H HN -0.415 7.753 8.280 -0.186 0.000 0.617 35 E N -2.274 118.009 120.200 0.139 0.000 2.346 35 E HA 0.550 4.945 4.350 0.075 0.000 0.239 35 E C -1.394 175.232 176.600 0.043 0.000 0.943 35 E CA -3.325 53.121 56.400 0.076 0.000 0.751 35 E CB 0.573 30.311 29.700 0.063 0.000 1.241 35 E HN -0.313 8.059 8.360 0.150 0.078 0.423 36 P HA -0.124 4.288 4.420 -0.013 0.000 0.234 36 P C 0.501 177.895 177.300 0.156 0.000 1.167 36 P CA 1.287 64.426 63.100 0.065 0.000 0.763 36 P CB 0.226 31.984 31.700 0.096 0.000 0.835 37 D N 0.205 120.689 120.400 0.139 0.000 2.190 37 D HA -0.299 4.652 4.640 0.292 -0.136 0.200 37 D C 1.174 177.536 176.300 0.104 0.000 0.992 37 D CA 3.991 58.099 54.000 0.179 0.000 0.854 37 D CB -0.809 40.059 40.800 0.114 0.000 0.936 37 D HN 0.345 8.716 8.370 0.098 0.058 0.462 38 R N -3.980 116.533 120.500 0.022 0.000 2.359 38 R HA 0.119 4.363 4.340 -0.160 0.000 0.231 38 R C -1.655 174.590 176.300 -0.091 0.000 0.913 38 R CA -0.455 55.598 56.100 -0.079 0.000 1.075 38 R CB 0.489 30.746 30.300 -0.071 0.000 1.087 38 R HN -0.284 7.891 8.270 0.028 0.112 0.515 39 A N -0.809 122.007 122.820 -0.006 0.000 2.702 39 A HA 0.332 4.568 4.320 -0.140 0.000 0.305 39 A C -1.677 176.138 177.584 0.386 0.000 1.213 39 A CA -0.915 51.013 52.037 -0.182 0.000 0.745 39 A CB 1.420 19.909 19.000 -0.851 0.000 1.161 39 A HN -0.340 7.674 8.150 0.126 0.212 0.445 40 F N 4.306 124.447 119.950 0.319 0.000 2.394 40 F HA 0.379 5.152 4.527 0.164 -0.147 0.340 40 F C -1.156 174.900 175.800 0.427 0.000 1.105 40 F CA -2.723 55.437 58.000 0.266 0.000 1.124 40 F CB 2.269 41.339 39.000 0.117 0.000 1.145 40 F HN -0.189 8.502 8.300 0.652 0.000 0.505 41 Y N -0.257 120.187 120.300 0.240 0.000 2.609 41 Y HA 0.540 5.209 4.550 0.046 -0.092 0.342 41 Y C -0.951 174.955 175.900 0.010 0.000 1.058 41 Y CA -2.486 55.668 58.100 0.091 0.000 1.055 41 Y CB 3.181 41.685 38.460 0.072 0.000 1.292 41 Y HN 0.465 9.004 8.280 -0.129 -0.336 0.476 42 G N 0.264 109.106 108.800 0.070 0.000 3.153 42 G HA2 -0.370 3.645 3.960 0.093 0.000 0.686 42 G HA3 -0.370 3.487 3.960 -0.172 0.000 0.686 42 G C -0.599 174.296 174.900 -0.007 0.000 0.995 42 G CA -0.094 44.996 45.100 -0.016 0.000 0.783 42 G HN 0.297 8.716 8.290 0.216 0.000 0.551 43 L N 4.055 125.320 121.223 0.069 0.000 2.030 43 L HA -0.522 3.897 4.340 0.132 0.000 0.222 43 L C 0.811 177.683 176.870 0.005 0.000 1.082 43 L CA 3.918 58.800 54.840 0.071 0.000 0.785 43 L CB 0.025 42.101 42.059 0.028 0.000 0.895 43 L HN 0.533 8.835 8.230 0.120 0.000 0.439 44 K N -3.302 117.072 120.400 -0.043 0.000 2.032 44 K HA -0.380 3.915 4.320 -0.041 0.000 0.209 44 K C 2.396 178.963 176.600 -0.054 0.000 1.048 44 K CA 2.996 59.248 56.287 -0.057 0.000 0.927 44 K CB -1.103 31.349 32.500 -0.081 0.000 0.712 44 K HN 0.196 8.406 8.250 -0.054 0.007 0.441 45 Q N -0.681 119.040 119.800 -0.132 0.000 2.002 45 Q HA -0.296 3.881 4.340 -0.272 0.000 0.204 45 Q C 2.546 178.659 176.000 0.189 0.000 0.988 45 Q CA 2.794 58.467 55.803 -0.217 0.000 0.843 45 Q CB -0.061 28.316 28.738 -0.602 0.000 0.908 45 Q HN -0.558 7.614 8.270 -0.162 0.000 0.420 46 V N 0.236 120.271 119.914 0.201 0.000 2.317 46 V HA -0.577 3.748 4.120 0.342 0.000 0.251 46 V C 2.073 178.262 176.094 0.159 0.000 1.065 46 V CA 4.484 66.923 62.300 0.232 0.000 1.049 46 V CB -0.601 31.309 31.823 0.146 0.000 0.651 46 V HN -0.446 7.801 8.190 0.095 0.000 0.450 47 E N -1.933 118.327 120.200 0.100 0.000 2.160 47 E HA -0.408 3.977 4.350 0.058 0.000 0.195 47 E C 2.306 178.958 176.600 0.086 0.000 0.991 47 E CA 3.112 59.552 56.400 0.067 0.000 0.810 47 E CB -0.443 29.272 29.700 0.025 0.000 0.742 47 E HN 0.220 8.624 8.360 0.074 0.000 0.466 48 K N 0.348 120.830 120.400 0.136 0.000 2.076 48 K HA -0.084 4.536 4.320 0.111 -0.234 0.204 48 K C 1.858 178.568 176.600 0.183 0.000 1.051 48 K CA 2.118 58.506 56.287 0.169 0.000 0.949 48 K CB -0.195 32.427 32.500 0.204 0.000 0.726 48 K HN -0.313 7.875 8.250 0.157 0.155 0.443 49 A N -1.094 121.863 122.820 0.228 0.000 1.978 49 A HA -0.341 3.880 4.320 -0.165 0.000 0.220 49 A C 1.772 179.335 177.584 -0.034 0.000 1.170 49 A CA 3.012 55.018 52.037 -0.051 0.000 0.636 49 A CB -0.965 17.902 19.000 -0.222 0.000 0.810 49 A HN 0.283 8.681 8.150 0.414 0.000 0.448 50 N N -2.051 116.666 118.700 0.028 0.000 2.142 50 N HA -0.294 4.446 4.740 -0.000 0.000 0.186 50 N C 2.693 178.222 175.510 0.032 0.000 1.023 50 N CA 3.452 56.515 53.050 0.021 0.000 0.852 50 N CB -0.072 38.436 38.487 0.035 0.000 0.998 50 N HN 0.054 8.465 8.380 0.071 0.012 0.424 51 E N 0.534 120.762 120.200 0.047 0.000 2.118 51 E HA -0.242 4.134 4.350 0.043 0.000 0.195 51 E C 1.040 177.678 176.600 0.063 0.000 0.992 51 E CA 2.357 58.788 56.400 0.051 0.000 0.804 51 E CB -0.285 29.449 29.700 0.057 0.000 0.741 51 E HN -0.569 7.754 8.360 0.057 0.072 0.458 52 A N -3.952 118.911 122.820 0.070 0.000 2.235 52 A HA -0.038 4.367 4.320 0.141 0.000 0.208 52 A C -0.496 177.185 177.584 0.163 0.000 1.172 52 A CA 0.222 52.334 52.037 0.125 0.000 0.786 52 A CB -0.017 19.056 19.000 0.121 0.000 0.804 52 A HN -0.535 7.499 8.150 0.051 0.146 0.479 53 M N -6.393 113.254 119.600 0.079 0.000 2.797 53 M HA -0.465 4.106 4.480 0.027 -0.075 0.171 53 M C -0.067 176.229 176.300 -0.006 0.000 0.647 53 M CA 0.763 56.101 55.300 0.063 0.000 0.598 53 M CB -3.504 29.160 32.600 0.106 0.000 2.180 53 M HN -0.233 7.880 8.290 0.051 0.207 0.429 54 A N -3.127 119.586 122.820 -0.179 0.000 2.238 54 A HA -0.025 3.757 4.320 -0.896 0.000 0.208 54 A C -0.607 176.689 177.584 -0.479 0.000 1.177 54 A CA 0.381 52.017 52.037 -0.668 0.000 0.804 54 A CB 0.480 18.884 19.000 -0.994 0.000 0.823 54 A HN -0.583 7.426 8.150 -0.124 0.066 0.482 55 I N -0.419 120.004 120.570 -0.245 0.000 2.406 55 I HA -0.074 4.163 4.170 -0.194 -0.184 0.293 55 I C -0.359 175.688 176.117 -0.116 0.000 1.101 55 I CA 0.175 61.378 61.300 -0.162 0.000 1.334 55 I CB -0.772 37.177 38.000 -0.085 0.000 1.421 55 I HN -0.351 7.675 8.210 -0.170 0.082 0.513 56 D N 9.407 129.738 120.400 -0.116 0.000 2.075 56 D HA -0.197 4.410 4.640 -0.055 0.000 0.196 56 D C -0.474 175.810 176.300 -0.028 0.000 0.985 56 D CA 2.871 56.834 54.000 -0.062 0.000 0.834 56 D CB 1.057 41.825 40.800 -0.053 0.000 0.987 56 D HN 0.629 8.812 8.370 -0.139 0.104 0.452 57 T N -0.469 114.080 114.554 -0.009 0.000 2.921 57 T HA 0.312 4.831 4.350 -0.002 -0.171 0.297 57 T C -2.230 172.477 174.700 0.011 0.000 1.013 57 T CA -0.288 61.817 62.100 0.009 0.000 0.990 57 T CB 3.014 71.901 68.868 0.031 0.000 1.023 57 T HN -0.773 7.464 8.240 -0.006 0.000 0.447 58 L N 7.958 129.178 121.223 -0.005 0.000 2.305 58 L HA 0.442 4.871 4.340 -0.025 -0.104 0.284 58 L C -2.813 174.029 176.870 -0.047 0.000 1.013 58 L CA -1.227 53.597 54.840 -0.026 0.000 0.819 58 L CB 2.587 44.633 42.059 -0.021 0.000 1.227 58 L HN 0.883 8.996 8.230 -0.009 0.112 0.417 59 L N 4.786 125.929 121.223 -0.133 0.000 2.309 59 L HA 0.572 5.030 4.340 -0.022 -0.131 0.282 59 L C -0.972 175.706 176.870 -0.320 0.000 1.036 59 L CA -1.254 53.434 54.840 -0.253 0.000 0.806 59 L CB 1.071 42.763 42.059 -0.613 0.000 1.220 59 L HN 0.828 8.836 8.230 -0.167 0.122 0.429 60 I N 1.699 122.102 120.570 -0.278 0.000 2.722 60 I HA 0.472 4.602 4.170 -0.346 -0.168 0.292 60 I C -1.957 174.051 176.117 -0.182 0.000 1.267 60 I CA -1.362 59.777 61.300 -0.269 0.000 1.036 60 I CB 4.570 42.466 38.000 -0.174 0.000 1.281 60 I HN 0.199 8.348 8.210 -0.101 0.000 0.423 61 S N 7.579 123.161 115.700 -0.197 0.000 2.533 61 S HA -0.001 4.643 4.470 0.090 -0.119 0.282 61 S C 1.108 175.715 174.600 0.012 0.000 1.304 61 S CA 1.045 59.222 58.200 -0.039 0.000 1.063 61 S CB 0.638 63.801 63.200 -0.062 0.000 0.881 61 S HN 0.399 8.544 8.310 -0.275 0.000 0.493 62 D N 6.862 127.315 120.400 0.088 0.000 2.182 62 D HA -0.396 4.398 4.640 0.257 0.000 0.201 62 D C 1.186 177.571 176.300 0.143 0.000 0.986 62 D CA 3.757 57.858 54.000 0.168 0.000 0.847 62 D CB -0.072 40.825 40.800 0.161 0.000 0.942 62 D HN 0.706 9.032 8.370 0.107 0.108 0.467 63 E N -2.360 117.879 120.200 0.065 0.000 2.209 63 E HA -0.290 4.080 4.350 0.033 0.000 0.196 63 E C 1.466 178.082 176.600 0.027 0.000 0.993 63 E CA 2.260 58.678 56.400 0.030 0.000 0.819 63 E CB -0.901 28.801 29.700 0.004 0.000 0.745 63 E HN 0.173 8.569 8.360 0.056 -0.003 0.477 64 L N -1.924 119.289 121.223 -0.016 0.000 2.202 64 L HA -0.098 4.288 4.340 0.077 0.000 0.205 64 L C 2.378 179.252 176.870 0.006 0.000 1.083 64 L CA 1.449 56.217 54.840 -0.120 0.000 0.790 64 L CB -0.012 41.684 42.059 -0.605 0.000 0.942 64 L HN -0.359 7.690 8.230 -0.030 0.163 0.452 65 F N 0.855 120.745 119.950 -0.099 0.000 2.373 65 F HA -0.248 4.310 4.527 0.053 0.000 0.300 65 F C -0.600 175.240 175.800 0.067 0.000 1.080 65 F CA 2.437 60.444 58.000 0.012 0.000 1.417 65 F CB 0.377 39.378 39.000 0.002 0.000 1.070 65 F HN -0.364 7.962 8.300 0.164 0.072 0.546 66 R N -5.239 115.276 120.500 0.026 0.000 2.711 66 R HA 0.213 4.490 4.340 -0.104 0.000 0.350 66 R C -0.886 175.441 176.300 0.044 0.000 1.146 66 R CA -2.098 53.978 56.100 -0.041 0.000 1.190 66 R CB -0.938 29.320 30.300 -0.070 0.000 1.312 66 R HN -0.540 7.662 8.270 0.105 0.132 0.635 67 H N 3.706 122.794 119.070 0.029 0.000 2.852 67 H HA -0.038 4.618 4.556 0.041 -0.075 0.362 67 H C 0.443 175.790 175.328 0.031 0.000 1.122 67 H CA 1.584 57.666 56.048 0.057 0.000 1.419 67 H CB 1.842 31.692 29.762 0.148 0.000 1.401 67 H HN -0.476 7.953 8.280 0.248 0.000 0.609 68 Q N 3.506 123.264 119.800 -0.070 0.000 2.079 68 Q HA -0.200 4.147 4.340 0.012 0.000 0.200 68 Q C -0.177 175.925 176.000 0.169 0.000 0.974 68 Q CA 1.833 57.652 55.803 0.026 0.000 0.840 68 Q CB 0.155 28.854 28.738 -0.066 0.000 0.898 68 Q HN 0.321 8.245 8.270 -0.578 0.000 0.430 69 D N 0.201 120.845 120.400 0.405 0.000 2.339 69 D HA -0.012 4.707 4.640 0.132 0.000 0.256 69 D C 0.635 177.010 176.300 0.125 0.000 1.214 69 D CA 0.033 54.168 54.000 0.225 0.000 0.877 69 D CB 0.956 41.874 40.800 0.197 0.000 1.111 69 D HN -0.516 8.458 8.370 1.006 0.000 0.478 70 V N 8.005 127.954 119.914 0.058 0.000 2.287 70 V HA -0.478 3.662 4.120 0.032 0.000 0.248 70 V C 1.276 177.365 176.094 -0.009 0.000 1.053 70 V CA 4.663 66.977 62.300 0.023 0.000 1.027 70 V CB 0.032 31.860 31.823 0.010 0.000 0.646 70 V HN 0.556 8.778 8.190 0.052 0.000 0.447 71 A N -2.323 120.478 122.820 -0.031 0.000 1.865 71 A HA -0.340 3.944 4.320 -0.060 0.000 0.217 71 A C 2.009 179.515 177.584 -0.129 0.000 1.191 71 A CA 3.280 55.276 52.037 -0.068 0.000 0.623 71 A CB -1.094 17.867 19.000 -0.065 0.000 0.826 71 A HN 0.002 8.142 8.150 -0.017 0.000 0.444 72 T N 1.170 115.620 114.554 -0.174 0.000 2.635 72 T HA -0.463 3.642 4.350 -0.408 0.000 0.267 72 T C 1.947 176.512 174.700 -0.225 0.000 1.040 72 T CA 5.072 66.977 62.100 -0.325 0.000 1.156 72 T CB -0.380 68.170 68.868 -0.531 0.000 0.863 72 T HN -0.244 8.268 8.240 -0.128 -0.349 0.430 73 R N 1.515 122.008 120.500 -0.011 0.000 2.080 73 R HA -0.398 4.144 4.340 0.336 0.000 0.236 73 R C 2.335 178.668 176.300 0.055 0.000 1.137 73 R CA 3.607 59.788 56.100 0.136 0.000 0.943 73 R CB -0.028 30.338 30.300 0.111 0.000 0.846 73 R HN 0.385 8.546 8.270 -0.002 0.107 0.431 74 S N -1.174 114.515 115.700 -0.018 0.000 2.368 74 S HA -0.370 4.095 4.470 -0.007 0.000 0.226 74 S C 2.090 176.664 174.600 -0.043 0.000 1.044 74 S CA 3.893 62.077 58.200 -0.027 0.000 1.062 74 S CB -0.325 62.850 63.200 -0.041 0.000 0.931 74 S HN 0.299 8.481 8.310 -0.026 0.112 0.440 75 R N 0.290 120.704 120.500 -0.143 0.000 2.097 75 R HA -0.420 3.846 4.340 -0.123 0.000 0.236 75 R C 2.430 178.661 176.300 -0.115 0.000 1.135 75 R CA 3.963 59.941 56.100 -0.204 0.000 0.934 75 R CB -0.230 29.823 30.300 -0.413 0.000 0.846 75 R HN -0.447 7.703 8.270 -0.186 0.009 0.431 76 Y N -2.245 118.073 120.300 0.030 0.000 2.097 76 Y HA -0.368 4.221 4.550 0.064 0.000 0.282 76 Y C 2.518 178.505 175.900 0.145 0.000 1.152 76 Y CA 2.991 61.141 58.100 0.083 0.000 1.136 76 Y CB -0.671 37.855 38.460 0.110 0.000 0.975 76 Y HN -0.585 7.437 8.280 -0.429 0.000 0.498 77 V N -2.917 117.175 119.914 0.296 0.000 2.427 77 V HA -0.555 3.862 4.120 0.496 0.000 0.248 77 V C 1.865 178.072 176.094 0.187 0.000 1.051 77 V CA 4.155 66.623 62.300 0.279 0.000 1.048 77 V CB -0.406 31.476 31.823 0.098 0.000 0.666 77 V HN 0.239 8.568 8.190 0.232 0.000 0.456 78 R N 0.044 120.608 120.500 0.107 0.000 2.070 78 R HA -0.356 4.023 4.340 0.065 0.000 0.233 78 R C 2.814 179.159 176.300 0.075 0.000 1.137 78 R CA 3.680 59.820 56.100 0.067 0.000 0.945 78 R CB -0.272 30.043 30.300 0.026 0.000 0.845 78 R HN 0.192 8.407 8.270 0.084 0.106 0.430 79 L N 0.191 121.462 121.223 0.080 0.000 2.042 79 L HA -0.290 4.083 4.340 0.054 0.000 0.210 79 L C 1.873 178.795 176.870 0.087 0.000 1.076 79 L CA 2.986 57.873 54.840 0.077 0.000 0.749 79 L CB -0.495 41.616 42.059 0.086 0.000 0.893 79 L HN 0.146 8.421 8.230 0.076 0.000 0.432 80 V N -0.543 119.445 119.914 0.125 0.000 2.231 80 V HA -0.613 3.538 4.120 0.050 0.000 0.248 80 V C 2.148 178.286 176.094 0.074 0.000 1.054 80 V CA 4.844 67.200 62.300 0.094 0.000 1.015 80 V CB -0.977 30.930 31.823 0.139 0.000 0.638 80 V HN 0.312 8.500 8.190 0.175 0.107 0.444 81 D N -0.701 119.759 120.400 0.101 0.000 2.178 81 D HA -0.193 4.487 4.640 0.067 0.000 0.202 81 D C 2.639 178.969 176.300 0.050 0.000 0.974 81 D CA 3.267 57.313 54.000 0.076 0.000 0.841 81 D CB -0.283 40.567 40.800 0.084 0.000 0.953 81 D HN 0.020 8.471 8.370 0.135 0.000 0.478 82 S N -0.657 115.073 115.700 0.049 0.000 2.474 82 S HA -0.176 4.313 4.470 0.032 0.000 0.235 82 S C 1.708 176.326 174.600 0.029 0.000 0.997 82 S CA 3.356 61.578 58.200 0.036 0.000 0.949 82 S CB -0.129 63.092 63.200 0.036 0.000 0.766 82 S HN 0.070 8.403 8.310 0.060 0.013 0.517 83 V N 1.388 121.318 119.914 0.028 0.000 2.488 83 V HA -0.437 3.691 4.120 0.012 0.000 0.246 83 V C 0.953 177.054 176.094 0.012 0.000 1.046 83 V CA 4.278 66.587 62.300 0.015 0.000 1.053 83 V CB -0.124 31.705 31.823 0.009 0.000 0.679 83 V HN -0.491 7.560 8.190 0.036 0.161 0.458 84 K N 0.227 120.636 120.400 0.015 0.000 2.097 84 K HA -0.260 4.064 4.320 0.007 0.000 0.206 84 K C 3.081 179.690 176.600 0.016 0.000 1.049 84 K CA 3.420 59.715 56.287 0.013 0.000 0.933 84 K CB -0.507 32.004 32.500 0.017 0.000 0.717 84 K HN -0.643 7.531 8.250 0.022 0.089 0.442 85 E N -0.605 119.607 120.200 0.021 0.000 2.118 85 E HA -0.248 4.114 4.350 0.019 0.000 0.195 85 E C 1.325 177.936 176.600 0.018 0.000 0.992 85 E CA 2.524 58.937 56.400 0.020 0.000 0.804 85 E CB -0.503 29.211 29.700 0.023 0.000 0.741 85 E HN 0.153 8.528 8.360 0.025 0.000 0.458 86 N N -3.504 115.206 118.700 0.018 0.000 2.370 86 N HA -0.058 4.695 4.740 0.021 0.000 0.198 86 N C -1.106 174.413 175.510 0.014 0.000 1.156 86 N CA -0.616 52.445 53.050 0.018 0.000 0.839 86 N CB -0.491 38.006 38.487 0.016 0.000 0.989 86 N HN -0.751 7.532 8.380 0.017 0.107 0.468 87 A N -4.511 118.316 122.820 0.012 0.000 2.829 87 A HA -0.348 4.059 4.320 0.008 -0.082 0.267 87 A C -0.039 177.547 177.584 0.003 0.000 1.370 87 A CA 0.961 53.004 52.037 0.009 0.000 0.900 87 A CB -2.298 16.709 19.000 0.012 0.000 1.044 87 A HN -0.176 7.765 8.150 0.013 0.217 0.691 88 G N -2.806 105.993 108.800 -0.003 0.000 2.651 88 G HA2 0.082 4.069 3.960 -0.015 0.000 0.260 88 G HA3 0.082 4.096 3.960 -0.017 -0.065 0.260 88 G C -0.837 174.056 174.900 -0.010 0.000 1.216 88 G CA -0.512 44.581 45.100 -0.012 0.000 0.913 88 G HN -0.172 8.068 8.290 0.000 0.049 0.535 89 T N 0.520 115.067 114.554 -0.013 0.000 2.922 89 T HA 0.185 4.526 4.350 -0.016 0.000 0.285 89 T C -0.646 174.042 174.700 -0.020 0.000 1.005 89 T CA 0.399 62.490 62.100 -0.015 0.000 1.061 89 T CB 1.961 70.823 68.868 -0.011 0.000 1.007 89 T HN 0.233 8.354 8.240 -0.014 0.111 0.502 90 V N 3.115 123.010 119.914 -0.033 0.000 2.680 90 V HA 0.422 4.654 4.120 -0.046 -0.140 0.309 90 V C -0.924 175.137 176.094 -0.055 0.000 1.052 90 V CA -1.340 60.927 62.300 -0.055 0.000 0.908 90 V CB 2.630 34.402 31.823 -0.084 0.000 1.001 90 V HN 0.148 8.317 8.190 -0.034 0.000 0.431 91 R N 4.998 125.478 120.500 -0.033 0.000 2.502 91 R HA 0.383 4.813 4.340 -0.046 -0.118 0.300 91 R C -1.961 174.378 176.300 0.065 0.000 0.984 91 R CA -2.564 53.547 56.100 0.019 0.000 0.882 91 R CB 2.733 33.118 30.300 0.141 0.000 1.180 91 R HN 0.527 8.778 8.270 -0.032 0.000 0.444 92 I N 3.886 124.440 120.570 -0.026 0.000 2.330 92 I HA 0.362 4.635 4.170 -0.039 -0.127 0.286 92 I C -1.187 174.955 176.117 0.041 0.000 1.025 92 I CA -2.449 58.829 61.300 -0.036 0.000 1.197 92 I CB -1.014 36.897 38.000 -0.148 0.000 1.358 92 I HN 0.142 8.525 8.210 -0.089 -0.226 0.467 93 F N 8.154 128.035 119.950 -0.114 0.000 2.370 93 F HA 0.048 4.528 4.527 -0.078 0.000 0.324 93 F C -0.426 175.350 175.800 -0.040 0.000 1.116 93 F CA 0.095 58.048 58.000 -0.077 0.000 1.123 93 F CB 1.861 40.810 39.000 -0.084 0.000 1.238 93 F HN 0.901 9.426 8.300 0.375 0.000 0.536 94 S N 0.633 116.412 115.700 0.133 0.000 2.565 94 S HA 0.429 5.107 4.470 0.088 -0.156 0.290 94 S C 0.653 175.327 174.600 0.124 0.000 1.150 94 S CA -0.986 57.275 58.200 0.102 0.000 1.058 94 S CB 1.787 65.026 63.200 0.065 0.000 1.032 94 S HN 0.539 8.913 8.310 0.107 0.000 0.510 95 S N 3.959 119.709 115.700 0.084 0.000 2.382 95 S HA -0.268 4.243 4.470 0.069 0.000 0.228 95 S C 1.168 175.808 174.600 0.066 0.000 1.027 95 S CA 2.763 61.002 58.200 0.065 0.000 0.991 95 S CB -0.068 63.156 63.200 0.039 0.000 0.823 95 S HN 0.355 8.707 8.310 0.070 0.000 0.469 96 L N 0.017 121.281 121.223 0.069 0.000 1.976 96 L HA -0.150 4.210 4.340 0.033 0.000 0.209 96 L C 0.558 177.462 176.870 0.057 0.000 1.071 96 L CA 1.932 56.806 54.840 0.056 0.000 0.746 96 L CB -0.208 41.887 42.059 0.060 0.000 0.890 96 L HN -0.255 8.004 8.230 0.067 0.011 0.432 97 H N -0.687 118.390 119.070 0.012 0.000 2.790 97 H HA -0.020 4.536 4.556 0.001 0.000 0.358 97 H C 1.713 177.061 175.328 0.034 0.000 1.103 97 H CA 0.441 56.492 56.048 0.006 0.000 1.426 97 H CB 1.297 31.043 29.762 -0.027 0.000 1.424 97 H HN -0.530 7.869 8.280 0.197 0.000 0.599 98 V N 7.309 127.014 119.914 -0.347 0.000 2.568 98 V HA -0.285 3.799 4.120 -0.059 0.000 0.253 98 V C 0.447 176.586 176.094 0.075 0.000 1.072 98 V CA 2.597 64.830 62.300 -0.112 0.000 1.084 98 V CB -0.227 31.503 31.823 -0.155 0.000 0.676 98 V HN 0.552 8.247 8.190 -0.825 0.000 0.469 99 S N -0.384 115.450 115.700 0.225 0.000 2.465 99 S HA -0.315 4.352 4.470 0.328 0.000 0.241 99 S C 2.495 177.325 174.600 0.384 0.000 1.000 99 S CA 3.070 61.487 58.200 0.362 0.000 0.964 99 S CB -0.995 62.429 63.200 0.374 0.000 0.763 99 S HN -0.539 7.908 8.310 0.292 0.038 0.512 100 G N 1.615 110.577 108.800 0.270 0.000 2.425 100 G HA2 -0.170 3.907 3.960 0.195 0.000 0.213 100 G HA3 -0.170 4.005 3.960 0.148 -0.126 0.213 100 G C 0.361 175.309 174.900 0.080 0.000 1.201 100 G CA 1.498 46.703 45.100 0.176 0.000 0.799 100 G HN 0.259 8.509 8.290 0.216 0.170 0.534 101 E N 2.415 122.655 120.200 0.068 0.000 2.209 101 E HA -0.366 4.000 4.350 0.027 0.000 0.196 101 E C 2.397 179.030 176.600 0.055 0.000 0.993 101 E CA 2.205 58.630 56.400 0.042 0.000 0.819 101 E CB -1.020 28.696 29.700 0.027 0.000 0.745 101 E HN -0.288 8.115 8.360 0.072 0.000 0.477 102 Q N -1.088 118.774 119.800 0.103 0.000 1.993 102 Q HA -0.305 4.138 4.340 0.171 0.000 0.202 102 Q C 2.682 178.742 176.000 0.100 0.000 0.984 102 Q CA 2.935 58.844 55.803 0.176 0.000 0.837 102 Q CB 0.065 28.987 28.738 0.308 0.000 0.902 102 Q HN -0.036 8.289 8.270 0.118 0.015 0.423 103 L N -0.002 121.200 121.223 -0.036 0.000 2.187 103 L HA -0.293 3.851 4.340 -0.326 0.000 0.213 103 L C 1.979 178.760 176.870 -0.148 0.000 1.100 103 L CA 2.298 57.001 54.840 -0.228 0.000 0.765 103 L CB -0.351 41.460 42.059 -0.413 0.000 0.904 103 L HN -0.410 7.831 8.230 0.017 0.000 0.437 104 S N -0.196 115.466 115.700 -0.064 0.000 2.400 104 S HA -0.458 3.986 4.470 -0.044 0.000 0.232 104 S C 1.988 176.571 174.600 -0.029 0.000 1.025 104 S CA 3.266 61.444 58.200 -0.036 0.000 0.993 104 S CB -0.296 62.899 63.200 -0.007 0.000 0.808 104 S HN -0.011 8.173 8.310 -0.035 0.106 0.478 105 Q N 0.315 120.097 119.800 -0.029 0.000 2.508 105 Q HA -0.207 4.121 4.340 -0.019 0.000 0.214 105 Q C 0.477 176.392 176.000 -0.141 0.000 0.979 105 Q CA 2.089 57.866 55.803 -0.042 0.000 0.911 105 Q CB 0.191 28.925 28.738 -0.007 0.000 0.969 105 Q HN -0.525 7.715 8.270 -0.010 0.024 0.504 106 L N -3.382 117.731 121.223 -0.184 0.000 3.347 106 L HA 0.477 4.473 4.340 -0.574 0.000 0.306 106 L C -0.969 175.925 176.870 0.040 0.000 1.301 106 L CA -1.268 53.393 54.840 -0.299 0.000 0.985 106 L CB -0.052 41.713 42.059 -0.491 0.000 1.400 106 L HN -0.189 7.746 8.230 -0.133 0.216 0.601 107 T N -4.194 110.392 114.554 0.054 0.000 5.060 107 T HA -0.366 4.014 4.350 0.050 0.000 0.309 107 T C 0.869 175.557 174.700 -0.020 0.000 1.248 107 T CA 1.345 63.482 62.100 0.062 0.000 2.322 107 T CB -1.698 67.251 68.868 0.134 0.000 1.982 107 T HN 0.052 8.241 8.240 0.029 0.069 0.955 108 G N -1.865 106.874 108.800 -0.103 0.000 2.168 108 G HA2 -0.411 3.393 3.960 -0.239 0.000 0.257 108 G HA3 -0.411 3.451 3.960 -0.162 0.000 0.257 108 G C -1.959 172.777 174.900 -0.274 0.000 0.997 108 G CA 0.729 45.711 45.100 -0.196 0.000 0.708 108 G HN 0.418 8.487 8.290 -0.111 0.154 0.520 109 V N -1.152 118.633 119.914 -0.215 0.000 2.697 109 V HA 0.566 4.660 4.120 -0.290 -0.149 0.300 109 V C -3.036 172.970 176.094 -0.147 0.000 1.115 109 V CA -1.807 60.378 62.300 -0.191 0.000 0.912 109 V CB 2.178 33.958 31.823 -0.070 0.000 1.024 109 V HN -0.618 7.455 8.190 -0.130 0.040 0.431 110 A N 7.471 130.134 122.820 -0.263 0.000 2.568 110 A HA 0.909 5.307 4.320 -0.017 -0.088 0.291 110 A C -2.992 174.493 177.584 -0.164 0.000 1.159 110 A CA -1.071 50.807 52.037 -0.265 0.000 0.679 110 A CB 3.917 22.402 19.000 -0.858 0.000 1.285 110 A HN 0.829 8.687 8.150 -0.309 0.106 0.428 111 A N -2.958 119.880 122.820 0.029 0.000 2.594 111 A HA 0.772 5.228 4.320 0.017 -0.125 0.296 111 A C -2.579 175.205 177.584 0.333 0.000 1.061 111 A CA -0.439 51.663 52.037 0.109 0.000 0.689 111 A CB 3.225 22.266 19.000 0.067 0.000 1.280 111 A HN 0.491 8.780 8.150 0.232 0.000 0.406 112 I N 0.317 121.037 120.570 0.250 0.000 2.581 112 I HA 0.250 4.661 4.170 0.206 -0.118 0.288 112 I C -0.529 175.563 176.117 -0.041 0.000 1.047 112 I CA 0.062 61.460 61.300 0.163 0.000 1.374 112 I CB 1.263 39.340 38.000 0.129 0.000 1.423 112 I HN 0.586 8.778 8.210 0.144 0.104 0.549 113 L N 2.119 123.254 121.223 -0.147 0.000 2.342 113 L HA 0.764 5.098 4.340 -0.371 -0.216 0.271 113 L C 0.880 177.567 176.870 -0.305 0.000 1.008 113 L CA -1.738 52.901 54.840 -0.335 0.000 0.818 113 L CB 2.089 43.856 42.059 -0.487 0.000 1.296 113 L HN 0.500 8.663 8.230 -0.111 0.000 0.427 114 R N 1.360 121.593 120.500 -0.446 0.000 2.193 114 R HA -0.131 4.143 4.340 -0.111 0.000 0.213 114 R C -0.328 175.925 176.300 -0.080 0.000 1.055 114 R CA 2.895 58.850 56.100 -0.242 0.000 0.995 114 R CB 0.719 30.912 30.300 -0.180 0.000 0.893 114 R HN 0.664 8.549 8.270 -0.641 0.000 0.459 115 F N -7.238 112.674 119.950 -0.063 0.000 2.631 115 F HA 0.429 4.931 4.527 -0.041 0.000 0.308 115 F C -3.023 172.731 175.800 -0.077 0.000 1.097 115 F CA -4.275 53.692 58.000 -0.056 0.000 0.952 115 F CB 0.271 39.244 39.000 -0.045 0.000 1.307 115 F HN -0.914 6.817 8.300 -0.888 0.036 0.450 116 P HA -0.080 4.438 4.420 0.003 -0.097 0.269 116 P C -0.676 176.711 177.300 0.145 0.000 1.252 116 P CA -0.401 62.751 63.100 0.087 0.000 0.780 116 P CB -0.101 31.653 31.700 0.091 0.000 0.829 117 V N 5.415 125.342 119.914 0.022 0.000 2.763 117 V HA -0.073 4.157 4.120 0.182 0.000 0.306 117 V C 0.533 176.724 176.094 0.162 0.000 1.059 117 V CA -0.918 61.425 62.300 0.072 0.000 1.138 117 V CB 0.119 31.835 31.823 -0.178 0.000 0.940 117 V HN -0.229 7.884 8.190 -0.128 0.000 0.489 118 P HA 0.129 4.613 4.420 0.106 0.000 0.230 118 P C -1.418 175.958 177.300 0.126 0.000 1.791 118 P CA -0.029 63.142 63.100 0.117 0.000 1.020 118 P CB -1.791 29.959 31.700 0.083 0.000 1.977 119 S N 0.023 115.819 115.700 0.159 0.000 2.893 119 S HA 0.121 4.643 4.470 0.086 0.000 0.258 119 S C 0.071 174.729 174.600 0.097 0.000 1.034 119 S CA 0.303 58.578 58.200 0.126 0.000 1.167 119 S CB 2.215 65.508 63.200 0.155 0.000 1.137 119 S HN 0.288 8.636 8.310 0.192 0.078 0.650 120 G N 3.146 112.013 108.800 0.111 0.000 2.760 120 G HA2 -0.301 3.785 3.960 0.081 0.000 0.246 120 G HA3 -0.301 3.694 3.960 0.059 0.000 0.246 120 G C -2.327 172.632 174.900 0.099 0.000 1.359 120 G CA -0.467 44.684 45.100 0.085 0.000 0.861 120 G HN -0.737 7.630 8.290 0.128 0.000 0.541 121 P HA 0.111 4.766 4.420 0.110 -0.168 0.209 121 P C -1.034 176.299 177.300 0.055 0.000 1.196 121 P CA 0.863 64.010 63.100 0.079 0.000 0.906 121 P CB 0.643 32.381 31.700 0.063 0.000 0.754 122 S N -2.333 113.387 115.700 0.034 0.000 2.672 122 S HA 0.097 4.560 4.470 -0.012 0.000 0.271 122 S C -1.503 173.104 174.600 0.011 0.000 1.171 122 S CA -0.701 57.510 58.200 0.018 0.000 0.817 122 S CB 1.714 64.944 63.200 0.051 0.000 1.150 122 S HN -0.171 8.159 8.310 0.034 0.000 0.478 123 S N -1.782 113.921 115.700 0.005 0.000 2.651 123 S HA 0.401 4.875 4.470 0.007 0.000 0.279 123 S C -0.653 173.952 174.600 0.008 0.000 1.148 123 S CA -0.256 57.945 58.200 0.002 0.000 0.837 123 S CB 1.011 64.204 63.200 -0.012 0.000 1.138 123 S HN -0.002 8.311 8.310 0.006 0.000 0.478 124 G N 0.000 108.804 108.800 0.007 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 124 G CA 0.000 45.105 45.100 0.008 0.000 0.502 124 G HN 0.000 8.292 8.290 0.004 0.000 0.925