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 1pun_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLQIAVGI IRNENNEIFI TRRAADAHMA NKLEFPGGKI EMGETPEQAV DATA SEQUENCE VRELQEEVGI TPQHFSLFEK LEYEFPDRHI TLWFWLVERW EGEPWGKEGQ DATA SEQUENCE PGEWMSLVGL NADDFPPANE PVIAKLKRL 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 4.502 4.480 0.037 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 K N 1.455 121.896 120.400 0.067 0.000 2.207 2 K HA 0.342 4.701 4.320 0.066 0.000 0.255 2 K C -2.008 174.663 176.600 0.118 0.000 0.941 2 K CA -1.085 55.249 56.287 0.078 0.000 0.825 2 K CB 2.113 34.655 32.500 0.069 0.000 1.119 2 K HN 0.185 8.651 8.250 0.072 -0.173 0.430 3 K N 1.710 122.184 120.400 0.123 0.000 2.482 3 K HA 0.564 5.177 4.320 0.230 -0.155 0.257 3 K C -1.536 175.138 176.600 0.122 0.000 0.969 3 K CA -1.814 54.585 56.287 0.187 0.000 0.842 3 K CB 3.219 35.870 32.500 0.251 0.000 1.359 3 K HN 0.077 8.384 8.250 0.094 0.000 0.441 4 L N -3.715 117.566 121.223 0.097 0.000 2.516 4 L HA 0.461 4.833 4.340 0.054 0.000 0.267 4 L C -2.138 174.748 176.870 0.028 0.000 0.957 4 L CA -0.057 54.813 54.840 0.051 0.000 0.860 4 L CB 2.838 44.923 42.059 0.044 0.000 1.265 4 L HN 0.516 8.800 8.230 0.091 0.000 0.403 5 Q N 2.194 122.013 119.800 0.032 0.000 2.226 5 Q HA 0.642 5.148 4.340 0.044 -0.140 0.256 5 Q C -0.608 175.412 176.000 0.034 0.000 0.962 5 Q CA -0.904 54.910 55.803 0.020 0.000 0.887 5 Q CB 3.072 31.780 28.738 -0.050 0.000 1.282 5 Q HN 0.259 8.546 8.270 0.028 0.000 0.449 6 I N -0.203 120.415 120.570 0.080 0.000 2.752 6 I HA 0.211 4.431 4.170 0.083 0.000 0.295 6 I C -2.563 173.682 176.117 0.214 0.000 1.219 6 I CA -0.573 60.803 61.300 0.126 0.000 1.030 6 I CB 4.648 42.740 38.000 0.153 0.000 1.259 6 I HN 1.077 9.258 8.210 0.104 0.091 0.423 7 A N 5.407 128.356 122.820 0.214 0.000 2.386 7 A HA 1.055 5.861 4.320 0.517 -0.176 0.311 7 A C -2.226 175.521 177.584 0.271 0.000 1.068 7 A CA -2.155 50.106 52.037 0.372 0.000 0.743 7 A CB 3.266 22.519 19.000 0.422 0.000 1.258 7 A HN 0.267 8.505 8.150 0.146 0.000 0.429 8 V N -0.025 120.043 119.914 0.257 0.000 3.049 8 V HA 0.928 5.304 4.120 0.072 -0.213 0.309 8 V C -2.267 173.803 176.094 -0.040 0.000 1.148 8 V CA -3.272 59.011 62.300 -0.028 0.000 0.990 8 V CB 3.938 35.527 31.823 -0.389 0.000 1.039 8 V HN 1.160 9.485 8.190 0.422 0.118 0.430 9 G N 1.986 110.732 108.800 -0.090 0.000 2.731 9 G HA2 0.688 4.663 3.960 -0.165 0.000 0.298 9 G HA3 0.688 4.717 3.960 0.116 0.000 0.298 9 G C -1.687 173.041 174.900 -0.287 0.000 1.424 9 G CA -0.557 44.474 45.100 -0.114 0.000 1.029 9 G HN -0.413 7.869 8.290 -0.013 0.000 0.518 10 I N -0.266 120.038 120.570 -0.442 0.000 2.352 10 I HA 0.276 4.378 4.170 -0.115 0.000 0.290 10 I C -1.097 174.997 176.117 -0.039 0.000 1.036 10 I CA -0.699 60.436 61.300 -0.274 0.000 1.336 10 I CB 0.631 38.418 38.000 -0.355 0.000 1.407 10 I HN -0.502 7.458 8.210 -0.417 0.000 0.497 11 I N 5.736 126.391 120.570 0.143 0.000 2.363 11 I HA -0.021 4.258 4.170 0.181 0.000 0.292 11 I C -0.593 175.828 176.117 0.505 0.000 1.075 11 I CA -0.641 60.821 61.300 0.269 0.000 1.333 11 I CB -0.388 37.727 38.000 0.193 0.000 1.415 11 I HN 0.363 8.692 8.210 0.197 0.000 0.502 12 R N 6.522 127.254 120.500 0.386 0.000 2.490 12 R HA -0.025 4.488 4.340 0.287 0.000 0.278 12 R C -0.770 175.640 176.300 0.183 0.000 1.069 12 R CA -0.228 56.042 56.100 0.283 0.000 1.080 12 R CB 1.947 32.313 30.300 0.110 0.000 1.030 12 R HN 0.183 8.601 8.270 0.247 0.000 0.491 13 N N 1.655 120.276 118.700 -0.131 0.000 3.167 13 N HA 0.243 4.446 4.740 -0.896 0.000 0.323 13 N C 0.709 175.956 175.510 -0.439 0.000 1.478 13 N CA -1.561 51.066 53.050 -0.704 0.000 0.753 13 N CB 2.014 39.715 38.487 -1.311 0.000 1.721 13 N HN -0.300 8.075 8.380 -0.008 0.000 0.618 14 E N 0.855 120.726 120.200 -0.548 0.000 2.049 14 E HA -0.420 3.761 4.350 -0.281 0.000 0.198 14 E C 0.956 177.420 176.600 -0.227 0.000 1.007 14 E CA 3.326 59.514 56.400 -0.353 0.000 0.809 14 E CB -0.577 28.889 29.700 -0.391 0.000 0.749 14 E HN 0.379 8.261 8.360 -0.798 0.000 0.450 15 N N -2.760 115.801 118.700 -0.232 0.000 2.513 15 N HA -0.196 4.502 4.740 -0.071 0.000 0.187 15 N C -0.428 175.062 175.510 -0.033 0.000 1.056 15 N CA 0.158 53.155 53.050 -0.088 0.000 0.907 15 N CB -0.106 38.376 38.487 -0.008 0.000 0.954 15 N HN 0.018 8.180 8.380 -0.364 0.000 0.445 16 N N -5.344 113.326 118.700 -0.051 0.000 2.979 16 N HA -0.418 4.313 4.740 -0.015 0.000 0.234 16 N C -2.457 173.084 175.510 0.052 0.000 0.938 16 N CA 1.424 54.473 53.050 -0.003 0.000 0.961 16 N CB -0.442 38.046 38.487 0.003 0.000 1.089 16 N HN -0.178 7.944 8.380 -0.113 0.191 0.576 17 E N -4.182 116.073 120.200 0.091 0.000 2.191 17 E HA 0.135 4.568 4.350 0.140 0.000 0.274 17 E C -1.787 174.975 176.600 0.269 0.000 0.948 17 E CA -1.467 55.036 56.400 0.172 0.000 0.802 17 E CB 1.589 31.420 29.700 0.218 0.000 1.137 17 E HN -0.613 7.721 8.360 0.058 0.061 0.397 18 I N 2.047 122.791 120.570 0.290 0.000 2.354 18 I HA 0.464 5.090 4.170 0.557 -0.122 0.292 18 I C -0.878 175.510 176.117 0.451 0.000 0.989 18 I CA -2.615 58.928 61.300 0.404 0.000 1.188 18 I CB 2.220 40.377 38.000 0.261 0.000 1.342 18 I HN 0.296 8.637 8.210 0.219 0.000 0.457 19 F N 11.669 131.877 119.950 0.431 0.000 2.506 19 F HA -0.066 4.879 4.527 0.355 -0.205 0.353 19 F C -1.453 174.394 175.800 0.078 0.000 1.194 19 F CA 0.141 58.285 58.000 0.240 0.000 1.048 19 F CB -0.884 38.052 39.000 -0.105 0.000 1.160 19 F HN -0.299 8.593 8.300 0.986 0.000 0.598 20 I N 4.681 125.072 120.570 -0.299 0.000 2.359 20 I HA 0.327 4.285 4.170 -0.353 0.000 0.294 20 I C 0.095 175.859 176.117 -0.588 0.000 0.987 20 I CA -1.721 59.350 61.300 -0.383 0.000 1.225 20 I CB 0.881 38.778 38.000 -0.173 0.000 1.366 20 I HN -0.454 7.699 8.210 -0.096 0.000 0.466 21 T N 4.461 118.647 114.554 -0.613 0.000 2.751 21 T HA -0.037 4.130 4.350 -0.523 -0.131 0.290 21 T C -0.661 173.866 174.700 -0.289 0.000 0.919 21 T CA 0.469 62.292 62.100 -0.461 0.000 1.136 21 T CB 0.276 68.944 68.868 -0.333 0.000 0.875 21 T HN 0.097 8.009 8.240 -0.547 0.000 0.532 22 R N 5.289 125.655 120.500 -0.223 0.000 2.668 22 R HA 0.201 4.456 4.340 -0.141 0.000 0.272 22 R C -0.577 175.658 176.300 -0.109 0.000 1.019 22 R CA -1.272 54.739 56.100 -0.149 0.000 0.894 22 R CB 3.140 33.362 30.300 -0.129 0.000 1.228 22 R HN -0.139 7.992 8.270 -0.232 0.000 0.460 23 R N 2.454 122.904 120.500 -0.082 0.000 3.176 23 R HA -0.497 3.813 4.340 -0.049 0.000 0.242 23 R C -0.358 175.902 176.300 -0.067 0.000 0.813 23 R CA 2.646 58.710 56.100 -0.061 0.000 1.271 23 R CB -0.948 29.323 30.300 -0.049 0.000 0.686 23 R HN 0.728 8.951 8.270 -0.078 0.000 0.571 24 A N -1.454 121.327 122.820 -0.064 0.000 3.256 24 A HA -0.260 4.030 4.320 -0.049 0.000 0.244 24 A C -1.687 175.873 177.584 -0.040 0.000 1.350 24 A CA 0.236 52.239 52.037 -0.056 0.000 0.831 24 A CB -1.369 17.589 19.000 -0.071 0.000 1.046 24 A HN -0.001 8.102 8.150 -0.064 0.008 0.602 25 A N -1.793 121.007 122.820 -0.034 0.000 1.977 25 A HA -0.245 4.062 4.320 -0.022 0.000 0.256 25 A C -1.164 176.411 177.584 -0.016 0.000 1.365 25 A CA 0.344 52.368 52.037 -0.023 0.000 0.721 25 A CB -0.497 18.491 19.000 -0.021 0.000 1.192 25 A HN -0.102 8.025 8.150 -0.038 0.000 0.289 26 D N -2.166 118.227 120.400 -0.012 0.000 3.908 26 D HA -0.309 4.333 4.640 0.003 0.000 0.237 26 D C -1.690 174.615 176.300 0.008 0.000 1.091 26 D CA 1.087 55.088 54.000 0.001 0.000 1.147 26 D CB -0.087 40.716 40.800 0.005 0.000 0.857 26 D HN 0.152 8.513 8.370 -0.015 0.000 0.410 27 A N 1.942 124.768 122.820 0.009 0.000 2.548 27 A HA 0.097 4.431 4.320 0.025 0.000 0.262 27 A C -0.496 177.161 177.584 0.123 0.000 1.271 27 A CA -1.110 50.934 52.037 0.012 0.000 0.839 27 A CB 2.472 21.418 19.000 -0.090 0.000 1.381 27 A HN -0.275 7.878 8.150 0.005 0.000 0.468 28 H N -0.869 118.189 119.070 -0.020 0.000 2.267 28 H HA -0.205 4.341 4.556 -0.017 0.000 0.297 28 H C 0.252 175.566 175.328 -0.023 0.000 1.080 28 H CA 1.803 57.839 56.048 -0.020 0.000 1.278 28 H CB 0.487 30.236 29.762 -0.022 0.000 1.365 28 H HN 0.231 8.444 8.280 -0.112 0.000 0.489 29 M N -2.377 117.285 119.600 0.104 0.000 2.371 29 M HA 0.138 4.638 4.480 0.034 0.000 0.287 29 M C -1.010 175.290 176.300 0.000 0.000 1.149 29 M CA -0.492 54.831 55.300 0.037 0.000 0.929 29 M CB 2.884 35.500 32.600 0.027 0.000 1.683 29 M HN -0.541 7.799 8.290 0.084 0.000 0.470 30 A N 3.460 126.278 122.820 -0.004 0.000 2.209 30 A HA -0.101 4.203 4.320 -0.027 0.000 0.212 30 A C -0.051 177.522 177.584 -0.020 0.000 1.158 30 A CA 1.798 53.825 52.037 -0.017 0.000 0.742 30 A CB -0.249 18.745 19.000 -0.010 0.000 0.790 30 A HN 0.403 8.555 8.150 0.003 0.000 0.472 31 N N -2.828 115.863 118.700 -0.016 0.000 2.378 31 N HA -0.006 4.859 4.740 0.003 -0.124 0.243 31 N C -0.833 174.650 175.510 -0.045 0.000 1.137 31 N CA 0.026 53.068 53.050 -0.014 0.000 0.862 31 N CB -0.117 38.364 38.487 -0.008 0.000 1.116 31 N HN -0.192 8.115 8.380 -0.012 0.067 0.499 32 K N -0.807 119.556 120.400 -0.062 0.000 2.576 32 K HA 0.167 4.415 4.320 -0.120 0.000 0.209 32 K C -0.307 176.213 176.600 -0.133 0.000 1.049 32 K CA -2.204 54.022 56.287 -0.101 0.000 1.140 32 K CB -0.519 31.925 32.500 -0.093 0.000 0.871 32 K HN -0.537 7.576 8.250 -0.053 0.105 0.479 33 L N 2.741 123.906 121.223 -0.096 0.000 2.869 33 L HA 0.082 4.459 4.340 -0.184 -0.148 0.240 33 L C -1.331 175.395 176.870 -0.239 0.000 1.448 33 L CA -0.019 54.740 54.840 -0.136 0.000 1.158 33 L CB -1.466 40.555 42.059 -0.064 0.000 1.497 33 L HN -0.599 7.517 8.230 -0.046 0.086 0.447 34 E N 0.437 120.430 120.200 -0.345 0.000 2.303 34 E HA 0.169 3.990 4.350 -0.883 0.000 0.254 34 E C -1.632 174.589 176.600 -0.630 0.000 0.979 34 E CA -2.056 53.992 56.400 -0.586 0.000 0.843 34 E CB 3.601 33.103 29.700 -0.330 0.000 1.245 34 E HN 0.308 8.420 8.360 -0.272 0.085 0.413 35 F N -4.189 115.725 119.950 -0.060 0.000 2.594 35 F HA 0.387 4.836 4.527 -0.130 0.000 0.335 35 F C -1.546 174.209 175.800 -0.077 0.000 1.058 35 F CA -3.729 54.214 58.000 -0.095 0.000 0.981 35 F CB -0.790 38.152 39.000 -0.097 0.000 1.289 35 F HN -0.112 7.937 8.300 -0.420 0.000 0.490 36 P HA -0.171 4.433 4.420 0.038 -0.161 0.271 36 P C -0.282 177.068 177.300 0.083 0.000 1.228 36 P CA 0.124 63.273 63.100 0.083 0.000 0.797 36 P CB 0.543 32.285 31.700 0.069 0.000 0.914 37 G N -3.378 105.442 108.800 0.034 0.000 2.919 37 G HA2 -0.214 3.681 3.960 0.020 0.000 0.225 37 G HA3 -0.214 3.884 3.960 0.085 -0.087 0.225 37 G C -1.360 173.567 174.900 0.045 0.000 1.117 37 G CA -0.619 44.510 45.100 0.048 0.000 1.033 37 G HN 0.301 8.766 8.290 -0.000 -0.175 0.532 38 G N -1.100 107.710 108.800 0.016 0.000 2.805 38 G HA2 0.223 4.200 3.960 0.029 0.000 0.283 38 G HA3 0.223 4.187 3.960 0.008 0.000 0.283 38 G C -1.154 173.747 174.900 0.002 0.000 1.508 38 G CA -0.347 44.762 45.100 0.015 0.000 1.042 38 G HN -0.994 7.451 8.290 -0.002 -0.157 0.543 39 K N 3.614 124.018 120.400 0.007 0.000 3.162 39 K HA -0.311 4.010 4.320 0.002 0.000 0.246 39 K C -0.273 176.318 176.600 -0.014 0.000 1.369 39 K CA 0.295 56.580 56.287 -0.003 0.000 0.788 39 K CB -0.768 31.727 32.500 -0.008 0.000 1.983 39 K HN 0.244 8.505 8.250 0.019 0.000 0.535 40 I N -4.677 115.886 120.570 -0.011 0.000 2.315 40 I HA -0.293 3.963 4.170 -0.046 -0.114 0.248 40 I C 0.794 176.888 176.117 -0.038 0.000 1.117 40 I CA 2.196 63.478 61.300 -0.030 0.000 1.404 40 I CB 0.211 38.203 38.000 -0.013 0.000 1.071 40 I HN 0.111 8.324 8.210 0.006 0.000 0.419 41 E N -0.365 119.819 120.200 -0.026 0.000 2.017 41 E HA -0.493 3.826 4.350 -0.051 0.000 0.220 41 E C 1.434 178.019 176.600 -0.024 0.000 1.032 41 E CA 2.569 58.952 56.400 -0.028 0.000 0.888 41 E CB -0.914 28.783 29.700 -0.005 0.000 0.801 41 E HN -0.447 7.891 8.360 -0.010 0.016 0.503 42 M N -2.462 117.131 119.600 -0.012 0.000 7.312 42 M HA -0.392 4.085 4.480 -0.004 0.000 0.286 42 M C 1.230 177.525 176.300 -0.009 0.000 0.480 42 M CA 2.163 57.458 55.300 -0.010 0.000 1.310 42 M CB -0.953 31.638 32.600 -0.016 0.000 0.429 42 M HN 0.220 8.507 8.290 -0.006 0.000 0.480 43 G N -2.672 106.119 108.800 -0.015 0.000 5.364 43 G HA2 0.171 4.126 3.960 -0.008 0.000 0.220 43 G HA3 0.171 4.127 3.960 -0.007 0.000 0.220 43 G C -1.388 173.502 174.900 -0.017 0.000 0.838 43 G CA -0.415 44.679 45.100 -0.011 0.000 0.727 43 G HN 0.214 8.492 8.290 -0.021 0.000 0.303 44 E N 0.295 120.478 120.200 -0.028 0.000 3.099 44 E HA 0.307 4.644 4.350 -0.021 0.000 0.259 44 E C -1.206 175.372 176.600 -0.037 0.000 1.274 44 E CA -0.648 55.734 56.400 -0.031 0.000 1.111 44 E CB 1.821 31.497 29.700 -0.040 0.000 1.327 44 E HN -0.399 7.941 8.360 -0.033 0.000 0.652 45 T N -0.493 114.041 114.554 -0.032 0.000 2.934 45 T HA 0.261 4.590 4.350 -0.035 0.000 0.283 45 T C -0.896 173.753 174.700 -0.085 0.000 1.005 45 T CA -2.838 59.243 62.100 -0.032 0.000 1.041 45 T CB -0.403 68.472 68.868 0.012 0.000 1.042 45 T HN -0.112 8.114 8.240 -0.024 0.000 0.505 46 P HA -0.158 3.797 4.420 -0.774 0.000 0.218 46 P C -0.128 177.094 177.300 -0.130 0.000 1.147 46 P CA 2.449 65.264 63.100 -0.476 0.000 0.827 46 P CB 0.632 32.055 31.700 -0.462 0.000 0.778 47 E N -3.625 116.646 120.200 0.119 0.000 2.175 47 E HA 0.057 4.756 4.350 0.581 0.000 0.195 47 E C 2.304 178.959 176.600 0.092 0.000 0.934 47 E CA 1.992 58.573 56.400 0.301 0.000 0.870 47 E CB -0.052 29.861 29.700 0.355 0.000 0.838 47 E HN -0.103 8.253 8.360 0.074 0.048 0.474 48 Q N -0.672 119.151 119.800 0.039 0.000 2.515 48 Q HA -0.191 4.127 4.340 -0.036 0.000 0.212 48 Q C 1.668 177.634 176.000 -0.056 0.000 0.970 48 Q CA 2.311 58.103 55.803 -0.018 0.000 0.941 48 Q CB -0.505 28.231 28.738 -0.005 0.000 0.998 48 Q HN 0.261 8.564 8.270 0.055 0.000 0.518 49 A N -0.330 122.455 122.820 -0.058 0.000 1.878 49 A HA -0.026 4.458 4.320 -0.067 -0.204 0.213 49 A C 1.183 178.710 177.584 -0.094 0.000 1.192 49 A CA 2.579 54.572 52.037 -0.074 0.000 0.619 49 A CB -0.107 18.840 19.000 -0.088 0.000 0.837 49 A HN 0.280 8.325 8.150 -0.039 0.081 0.446 50 V N -1.209 118.639 119.914 -0.109 0.000 2.591 50 V HA -0.271 3.767 4.120 -0.137 0.000 0.249 50 V C 1.022 176.912 176.094 -0.341 0.000 1.053 50 V CA 1.742 63.920 62.300 -0.204 0.000 1.068 50 V CB -0.033 31.629 31.823 -0.268 0.000 0.689 50 V HN -0.735 7.417 8.190 -0.063 0.000 0.462 51 V N 0.270 119.977 119.914 -0.345 0.000 2.380 51 V HA -0.552 3.256 4.120 -0.520 0.000 0.251 51 V C 1.719 177.641 176.094 -0.286 0.000 1.063 51 V CA 5.000 67.079 62.300 -0.368 0.000 1.055 51 V CB -0.752 30.915 31.823 -0.259 0.000 0.657 51 V HN -0.424 7.604 8.190 -0.269 0.000 0.455 52 R N -2.358 118.020 120.500 -0.203 0.000 2.119 52 R HA -0.226 4.019 4.340 -0.159 0.000 0.222 52 R C 1.854 178.053 176.300 -0.168 0.000 1.088 52 R CA 3.058 59.062 56.100 -0.159 0.000 0.984 52 R CB -0.270 29.966 30.300 -0.106 0.000 0.884 52 R HN -0.129 8.017 8.270 -0.178 0.017 0.447 53 E N -0.114 119.979 120.200 -0.178 0.000 2.112 53 E HA -0.188 4.083 4.350 -0.132 0.000 0.190 53 E C 2.052 178.511 176.600 -0.235 0.000 0.979 53 E CA 1.582 57.884 56.400 -0.164 0.000 0.814 53 E CB -0.660 28.969 29.700 -0.118 0.000 0.762 53 E HN -0.743 7.392 8.360 -0.187 0.113 0.460 54 L N -0.074 120.949 121.223 -0.333 0.000 2.021 54 L HA -0.443 3.617 4.340 -0.468 0.000 0.215 54 L C 1.811 178.419 176.870 -0.438 0.000 1.074 54 L CA 4.389 58.941 54.840 -0.479 0.000 0.760 54 L CB -0.025 41.635 42.059 -0.666 0.000 0.889 54 L HN 0.794 8.704 8.230 -0.329 0.122 0.433 55 Q N -3.383 116.193 119.800 -0.372 0.000 2.245 55 Q HA -0.258 3.828 4.340 -0.424 0.000 0.201 55 Q C 2.120 177.906 176.000 -0.356 0.000 0.955 55 Q CA 2.410 57.996 55.803 -0.362 0.000 0.870 55 Q CB 0.134 28.711 28.738 -0.269 0.000 0.945 55 Q HN -0.607 7.465 8.270 -0.342 -0.008 0.461 56 E N -0.997 119.052 120.200 -0.251 0.000 2.285 56 E HA -0.158 4.107 4.350 -0.142 0.000 0.194 56 E C 1.015 177.509 176.600 -0.177 0.000 0.997 56 E CA 2.095 58.392 56.400 -0.171 0.000 0.845 56 E CB 0.139 29.776 29.700 -0.105 0.000 0.782 56 E HN -0.542 7.536 8.360 -0.236 0.141 0.491 57 E N -5.008 115.063 120.200 -0.216 0.000 2.501 57 E HA 0.120 4.556 4.350 -0.105 -0.149 0.201 57 E C -0.686 175.774 176.600 -0.233 0.000 1.016 57 E CA -0.132 56.171 56.400 -0.161 0.000 0.920 57 E CB 0.967 30.608 29.700 -0.099 0.000 1.023 57 E HN 0.469 8.451 8.360 -0.250 0.228 0.474 58 V N -3.969 115.686 119.914 -0.432 0.000 3.165 58 V HA 0.176 4.031 4.120 -0.441 0.000 0.231 58 V C 0.757 176.135 176.094 -1.194 0.000 1.365 58 V CA 0.058 62.016 62.300 -0.570 0.000 1.286 58 V CB 1.976 33.539 31.823 -0.432 0.000 1.081 58 V HN -0.968 6.755 8.190 -0.477 0.181 0.477 59 G N 0.641 108.648 108.800 -1.322 0.000 2.674 59 G HA2 -0.387 2.826 3.960 -1.407 0.000 0.236 59 G HA3 -0.387 0.415 3.960 -5.336 -0.043 0.236 59 G C -0.249 173.968 174.900 -1.138 0.000 1.178 59 G CA 1.824 45.544 45.100 -2.301 0.000 0.721 59 G HN -0.008 7.643 8.290 -0.846 0.132 0.515 60 I N -2.325 117.702 120.570 -0.904 0.000 3.394 60 I HA 0.157 4.436 4.170 0.181 0.000 0.264 60 I C -0.593 175.450 176.117 -0.123 0.000 1.184 60 I CA -0.835 60.380 61.300 -0.143 0.000 0.890 60 I CB 0.834 38.835 38.000 0.001 0.000 1.619 60 I HN -0.208 7.112 8.210 -1.248 0.141 0.820 61 T N -3.098 111.453 114.554 -0.005 0.000 3.149 61 T HA 0.418 4.729 4.350 -0.066 0.000 0.373 61 T C -1.572 173.142 174.700 0.023 0.000 1.364 61 T CA -3.064 59.027 62.100 -0.015 0.000 1.110 61 T CB -0.163 68.713 68.868 0.013 0.000 1.127 61 T HN 0.108 8.385 8.240 0.061 0.000 0.576 62 P HA 0.224 4.793 4.420 0.132 -0.070 0.298 62 P C -1.488 175.875 177.300 0.104 0.000 1.334 62 P CA -1.172 61.997 63.100 0.114 0.000 0.942 62 P CB 1.717 33.534 31.700 0.194 0.000 1.162 63 Q N 1.139 121.008 119.800 0.115 0.000 2.613 63 Q HA -0.059 4.346 4.340 0.109 0.000 0.228 63 Q C -1.032 175.090 176.000 0.203 0.000 1.318 63 Q CA -0.148 55.729 55.803 0.124 0.000 0.907 63 Q CB -1.092 27.696 28.738 0.083 0.000 1.593 63 Q HN 0.518 8.781 8.270 0.102 0.068 0.559 64 H N 2.383 121.496 119.070 0.072 0.000 2.547 64 H HA 0.151 4.801 4.556 0.158 0.000 0.342 64 H C -1.927 173.485 175.328 0.140 0.000 1.048 64 H CA -1.083 55.023 56.048 0.098 0.000 1.204 64 H CB 2.588 32.363 29.762 0.022 0.000 1.493 64 H HN 0.410 8.766 8.280 0.182 0.033 0.511 65 F N 5.161 125.318 119.950 0.344 0.000 3.548 65 F HA -0.051 4.771 4.527 0.493 0.000 0.326 65 F C -2.086 173.950 175.800 0.393 0.000 1.036 65 F CA -0.302 57.935 58.000 0.395 0.000 0.820 65 F CB 1.881 41.034 39.000 0.254 0.000 1.590 65 F HN -0.063 8.434 8.300 0.329 0.000 0.460 66 S N -1.823 114.288 115.700 0.685 0.000 3.327 66 S HA -0.282 4.259 4.470 0.118 0.000 0.844 66 S C -1.840 172.960 174.600 0.334 0.000 1.110 66 S CA 0.658 59.048 58.200 0.316 0.000 1.105 66 S CB 0.250 63.555 63.200 0.176 0.000 0.752 66 S HN -0.064 8.629 8.310 0.639 0.000 0.279 67 L N 0.798 122.016 121.223 -0.009 0.000 2.316 67 L HA 0.296 4.711 4.340 -0.138 -0.158 0.280 67 L C -0.994 175.847 176.870 -0.048 0.000 1.006 67 L CA -0.977 53.746 54.840 -0.194 0.000 0.836 67 L CB 0.959 42.680 42.059 -0.564 0.000 1.221 67 L HN 0.119 8.317 8.230 -0.053 0.000 0.418 68 F N 6.899 126.802 119.950 -0.079 0.000 2.234 68 F HA 0.009 4.496 4.527 -0.067 0.000 0.296 68 F C -0.382 175.345 175.800 -0.122 0.000 1.089 68 F CA 0.838 58.800 58.000 -0.063 0.000 1.343 68 F CB 1.407 40.406 39.000 -0.002 0.000 1.040 68 F HN -0.030 8.530 8.300 0.333 -0.061 0.498 69 E N -4.071 115.913 120.200 -0.360 0.000 2.392 69 E HA 0.191 4.182 4.350 -0.599 0.000 0.281 69 E C -2.785 173.614 176.600 -0.335 0.000 1.088 69 E CA -0.202 55.816 56.400 -0.636 0.000 0.850 69 E CB 3.253 32.203 29.700 -1.250 0.000 1.267 69 E HN -0.760 7.742 8.360 0.238 0.000 0.438 70 K N 0.565 120.710 120.400 -0.425 0.000 2.513 70 K HA 0.685 5.031 4.320 -0.160 -0.122 0.251 70 K C -1.829 174.603 176.600 -0.281 0.000 0.939 70 K CA -1.348 54.731 56.287 -0.347 0.000 0.793 70 K CB 2.509 34.583 32.500 -0.710 0.000 1.241 70 K HN 0.192 8.166 8.250 -0.460 0.000 0.431 71 L N 3.520 124.661 121.223 -0.136 0.000 2.257 71 L HA 0.290 4.557 4.340 -0.122 0.000 0.290 71 L C -1.941 174.955 176.870 0.043 0.000 1.044 71 L CA -0.263 54.533 54.840 -0.073 0.000 0.810 71 L CB 2.051 44.075 42.059 -0.058 0.000 1.193 71 L HN 0.975 9.081 8.230 -0.039 0.101 0.425 72 E N 8.774 129.001 120.200 0.045 0.000 2.102 72 E HA 0.218 4.700 4.350 0.220 0.000 0.263 72 E C -1.611 175.101 176.600 0.187 0.000 0.894 72 E CA -1.263 55.228 56.400 0.152 0.000 0.746 72 E CB 1.489 31.259 29.700 0.116 0.000 1.129 72 E HN 0.378 8.729 8.360 -0.016 0.000 0.416 73 Y N 8.113 128.426 120.300 0.022 0.000 2.470 73 Y HA 0.133 4.666 4.550 -0.029 0.000 0.341 73 Y C -2.572 173.338 175.900 0.016 0.000 1.021 73 Y CA -0.870 57.193 58.100 -0.062 0.000 1.025 73 Y CB 4.450 42.769 38.460 -0.234 0.000 1.266 73 Y HN -0.048 8.326 8.280 0.156 0.000 0.448 74 E N 5.002 125.020 120.200 -0.303 0.000 2.165 74 E HA 0.213 4.692 4.350 0.216 0.000 0.266 74 E C -2.241 174.263 176.600 -0.160 0.000 0.889 74 E CA -1.606 54.786 56.400 -0.012 0.000 0.756 74 E CB 1.550 31.278 29.700 0.047 0.000 1.131 74 E HN 0.134 8.028 8.360 -0.777 0.000 0.411 75 F N 3.194 123.200 119.950 0.093 0.000 2.380 75 F HA 0.253 4.843 4.527 0.105 0.000 0.321 75 F C -1.448 174.391 175.800 0.064 0.000 1.103 75 F CA -2.925 55.139 58.000 0.106 0.000 1.067 75 F CB 0.558 39.650 39.000 0.152 0.000 1.265 75 F HN -0.279 8.173 8.300 0.253 0.000 0.517 76 P HA -0.241 4.250 4.420 0.119 0.000 0.170 76 P C -0.602 176.769 177.300 0.119 0.000 0.837 76 P CA 1.461 64.648 63.100 0.146 0.000 1.279 76 P CB -1.252 30.498 31.700 0.084 0.000 1.424 77 D N -0.772 119.696 120.400 0.113 0.000 2.830 77 D HA -0.377 4.308 4.640 0.075 0.000 0.209 77 D C -0.964 175.413 176.300 0.128 0.000 1.315 77 D CA 2.462 56.519 54.000 0.094 0.000 1.965 77 D CB -0.658 40.183 40.800 0.068 0.000 1.343 77 D HN 0.330 8.759 8.370 0.110 0.007 0.542 78 R N 1.735 122.330 120.500 0.158 0.000 2.248 78 R HA 0.035 4.689 4.340 0.151 -0.223 0.337 78 R C -0.574 175.874 176.300 0.248 0.000 1.106 78 R CA -0.312 55.895 56.100 0.178 0.000 0.959 78 R CB 0.133 30.523 30.300 0.150 0.000 1.075 78 R HN -0.495 7.773 8.270 0.155 0.095 0.480 79 H N 6.073 125.213 119.070 0.117 0.000 2.482 79 H HA 0.168 4.864 4.556 0.099 -0.080 0.344 79 H C -2.337 173.061 175.328 0.116 0.000 1.151 79 H CA -0.393 55.714 56.048 0.097 0.000 1.300 79 H CB 3.117 32.908 29.762 0.049 0.000 1.494 79 H HN 0.470 8.912 8.280 0.270 0.000 0.542 80 I N 2.817 122.935 120.570 -0.754 0.000 2.608 80 I HA 0.906 5.124 4.170 -0.309 -0.234 0.295 80 I C -2.259 173.476 176.117 -0.638 0.000 1.049 80 I CA -1.960 59.044 61.300 -0.493 0.000 1.063 80 I CB 4.065 41.998 38.000 -0.111 0.000 1.248 80 I HN 0.455 8.219 8.210 -0.743 0.000 0.424 81 T N 7.934 122.377 114.554 -0.186 0.000 2.890 81 T HA 0.508 5.103 4.350 0.171 -0.143 0.295 81 T C -1.519 173.367 174.700 0.310 0.000 0.993 81 T CA -1.391 60.802 62.100 0.156 0.000 0.979 81 T CB 1.590 70.678 68.868 0.367 0.000 0.967 81 T HN 0.549 8.733 8.240 -0.092 0.000 0.441 82 L N 6.268 127.732 121.223 0.402 0.000 2.316 82 L HA 0.659 5.519 4.340 0.469 -0.238 0.280 82 L C -1.606 175.673 176.870 0.680 0.000 1.006 82 L CA -1.216 53.926 54.840 0.503 0.000 0.836 82 L CB 2.233 44.553 42.059 0.435 0.000 1.221 82 L HN 0.996 9.307 8.230 0.314 0.107 0.418 83 W N 3.033 124.526 121.300 0.322 0.000 2.376 83 W HA 0.267 5.008 4.660 0.136 0.000 0.312 83 W C -1.533 175.240 176.519 0.423 0.000 1.060 83 W CA -2.156 55.333 57.345 0.240 0.000 1.221 83 W CB 1.025 30.553 29.460 0.114 0.000 1.281 83 W HN 1.189 9.708 8.180 0.754 0.113 0.456 84 F N 2.065 122.090 119.950 0.126 0.000 2.420 84 F HA 0.802 5.653 4.527 0.254 -0.172 0.342 84 F C 0.011 175.833 175.800 0.037 0.000 1.113 84 F CA -2.924 55.179 58.000 0.172 0.000 1.059 84 F CB 1.622 40.803 39.000 0.302 0.000 1.128 84 F HN 1.023 9.455 8.300 0.402 0.109 0.475 85 W N 3.775 125.232 121.300 0.262 0.000 2.376 85 W HA 0.288 5.164 4.660 0.277 -0.050 0.312 85 W C -0.997 175.552 176.519 0.049 0.000 1.060 85 W CA -1.459 56.019 57.345 0.222 0.000 1.221 85 W CB 1.498 31.143 29.460 0.309 0.000 1.281 85 W HN 1.263 9.610 8.180 0.486 0.124 0.456 86 L N 4.877 126.259 121.223 0.265 0.000 2.454 86 L HA 0.081 4.437 4.340 0.026 0.000 0.284 86 L C -0.934 175.969 176.870 0.056 0.000 1.139 86 L CA -0.708 54.207 54.840 0.124 0.000 0.911 86 L CB -0.118 42.046 42.059 0.176 0.000 1.262 86 L HN 0.467 8.889 8.230 0.284 -0.022 0.453 87 V N 6.492 126.332 119.914 -0.123 0.000 2.811 87 V HA -0.281 3.816 4.120 -0.172 -0.080 0.302 87 V C -0.790 175.310 176.094 0.010 0.000 1.063 87 V CA 1.339 63.529 62.300 -0.184 0.000 1.088 87 V CB 0.398 31.999 31.823 -0.370 0.000 0.982 87 V HN -0.294 7.790 8.190 -0.175 0.000 0.485 88 E N 2.238 122.480 120.200 0.071 0.000 2.364 88 E HA 0.034 4.416 4.350 0.053 0.000 0.203 88 E C -0.608 176.025 176.600 0.055 0.000 0.888 88 E CA 0.431 56.871 56.400 0.068 0.000 0.989 88 E CB 1.924 31.668 29.700 0.073 0.000 0.985 88 E HN -0.082 8.337 8.360 0.099 0.000 0.499 89 R N -1.298 119.260 120.500 0.096 0.000 2.728 89 R HA 0.128 4.649 4.340 -0.061 -0.218 0.274 89 R C -2.484 173.921 176.300 0.175 0.000 1.030 89 R CA -0.739 55.376 56.100 0.026 0.000 0.876 89 R CB 3.189 33.452 30.300 -0.062 0.000 1.259 89 R HN -0.211 8.045 8.270 0.145 0.102 0.468 90 W N -0.773 120.503 121.300 -0.039 0.000 3.405 90 W HA 0.208 4.849 4.660 -0.032 0.000 0.329 90 W C -1.830 174.645 176.519 -0.072 0.000 1.142 90 W CA -1.676 55.639 57.345 -0.049 0.000 1.235 90 W CB 1.568 30.994 29.460 -0.056 0.000 1.341 90 W HN -0.084 7.879 8.180 -0.362 0.000 0.481 91 E N 7.159 127.443 120.200 0.141 0.000 2.366 91 E HA 0.023 4.340 4.350 -0.055 0.000 0.266 91 E C 0.072 176.788 176.600 0.193 0.000 1.051 91 E CA -0.526 55.914 56.400 0.066 0.000 0.884 91 E CB 1.333 31.064 29.700 0.052 0.000 1.006 91 E HN -0.279 8.178 8.360 0.162 0.000 0.417 92 G N 4.201 113.071 108.800 0.116 0.000 2.622 92 G HA2 -0.384 3.645 3.960 0.116 0.000 0.307 92 G HA3 -0.384 3.681 3.960 0.175 0.000 0.307 92 G C -1.871 173.215 174.900 0.309 0.000 1.226 92 G CA 0.593 45.796 45.100 0.172 0.000 0.997 92 G HN 0.131 8.438 8.290 0.028 0.000 0.551 93 E N 1.892 122.262 120.200 0.284 0.000 2.266 93 E HA 0.325 4.871 4.350 0.326 0.000 0.268 93 E C -2.764 173.850 176.600 0.024 0.000 0.879 93 E CA -3.888 52.636 56.400 0.206 0.000 0.762 93 E CB 2.523 32.323 29.700 0.167 0.000 1.199 93 E HN -0.106 8.408 8.360 0.257 0.000 0.422 94 P HA 0.070 4.200 4.420 -0.484 0.000 0.282 94 P C -1.701 175.486 177.300 -0.188 0.000 1.262 94 P CA -0.106 62.642 63.100 -0.587 0.000 0.773 94 P CB 0.479 31.450 31.700 -1.216 0.000 0.879 95 W N 0.615 121.830 121.300 -0.141 0.000 4.705 95 W HA 0.194 4.835 4.660 -0.033 0.000 0.194 95 W C -0.048 176.451 176.519 -0.033 0.000 0.966 95 W CA -0.799 56.511 57.345 -0.058 0.000 2.145 95 W CB 0.421 29.853 29.460 -0.047 0.000 0.852 95 W HN 0.663 8.339 8.180 -0.669 0.102 0.946 96 G N 3.395 111.914 108.800 -0.469 0.000 2.740 96 G HA2 -0.501 2.980 3.960 -0.833 0.000 0.365 96 G HA3 -0.501 3.152 3.960 -0.426 0.052 0.365 96 G C -0.497 174.475 174.900 0.120 0.000 1.135 96 G CA 2.029 46.892 45.100 -0.395 0.000 0.948 96 G HN -0.113 7.055 8.290 -1.847 0.013 0.629 97 K N 0.775 121.199 120.400 0.040 0.000 3.496 97 K HA 0.058 4.443 4.320 0.109 0.000 0.135 97 K C -1.165 175.448 176.600 0.023 0.000 1.127 97 K CA -0.014 56.315 56.287 0.070 0.000 0.813 97 K CB -0.465 32.077 32.500 0.071 0.000 0.831 97 K HN -0.251 7.885 8.250 -0.033 0.094 0.389 98 E N -0.222 119.987 120.200 0.015 0.000 2.033 98 E HA -0.026 4.517 4.350 -0.009 -0.199 0.189 98 E C -0.050 176.542 176.600 -0.013 0.000 0.979 98 E CA 1.104 57.503 56.400 -0.002 0.000 0.802 98 E CB 0.847 30.549 29.700 0.003 0.000 0.763 98 E HN -0.522 7.855 8.360 0.028 0.000 0.449 99 G N -0.675 108.119 108.800 -0.010 0.000 2.498 99 G HA2 0.046 3.981 3.960 -0.042 0.000 0.181 99 G HA3 0.046 3.963 3.960 -0.071 0.000 0.181 99 G C -1.948 172.921 174.900 -0.051 0.000 1.169 99 G CA -0.589 44.483 45.100 -0.046 0.000 0.992 99 G HN -0.083 8.219 8.290 0.020 0.000 0.490 100 Q N 1.838 121.576 119.800 -0.104 0.000 2.296 100 Q HA 0.174 4.465 4.340 -0.083 0.000 0.263 100 Q C -2.235 173.730 176.000 -0.059 0.000 1.026 100 Q CA -0.975 54.768 55.803 -0.100 0.000 0.912 100 Q CB 0.337 28.985 28.738 -0.151 0.000 1.198 100 Q HN 0.207 8.400 8.270 -0.129 0.000 0.407 101 P HA -0.191 4.419 4.420 0.317 0.000 0.259 101 P C -0.990 176.339 177.300 0.049 0.000 1.163 101 P CA 0.532 63.722 63.100 0.151 0.000 0.760 101 P CB 0.511 32.305 31.700 0.157 0.000 0.762 102 G N 1.063 109.814 108.800 -0.081 0.000 2.601 102 G HA2 0.429 4.305 3.960 -0.140 0.000 0.317 102 G HA3 0.429 4.217 3.960 -0.534 -0.149 0.317 102 G C -1.830 173.099 174.900 0.049 0.000 1.246 102 G CA -1.775 43.182 45.100 -0.239 0.000 1.012 102 G HN 0.065 8.238 8.290 -0.196 0.000 0.494 103 E N -1.155 119.033 120.200 -0.020 0.000 2.222 103 E HA 0.290 4.619 4.350 -0.036 0.000 0.267 103 E C -0.438 176.267 176.600 0.175 0.000 0.963 103 E CA -2.332 54.057 56.400 -0.018 0.000 0.837 103 E CB 3.145 32.747 29.700 -0.163 0.000 1.183 103 E HN 0.107 8.409 8.360 -0.097 0.000 0.403 104 W N 0.170 121.671 121.300 0.334 0.000 2.692 104 W HA -0.146 4.791 4.660 0.461 0.000 0.339 104 W C -0.516 176.119 176.519 0.193 0.000 1.415 104 W CA -1.097 56.456 57.345 0.346 0.000 1.389 104 W CB -1.884 27.776 29.460 0.333 0.000 1.492 104 W HN 0.071 7.861 8.180 -0.651 0.000 0.545 105 M N 2.425 122.223 119.600 0.329 0.000 2.535 105 M HA 0.335 4.922 4.480 0.179 0.000 0.314 105 M C -0.688 175.718 176.300 0.176 0.000 1.153 105 M CA -1.393 54.020 55.300 0.190 0.000 0.924 105 M CB 4.293 36.951 32.600 0.097 0.000 1.710 105 M HN -0.479 7.925 8.290 0.354 0.099 0.451 106 S N 1.974 117.751 115.700 0.128 0.000 2.481 106 S HA 0.006 4.545 4.470 0.116 0.000 0.282 106 S C 1.032 175.680 174.600 0.080 0.000 1.243 106 S CA 0.358 58.619 58.200 0.102 0.000 1.078 106 S CB 0.510 63.756 63.200 0.077 0.000 0.916 106 S HN 0.544 8.922 8.310 0.114 0.000 0.495 107 L N 9.239 130.510 121.223 0.081 0.000 2.362 107 L HA -0.051 4.329 4.340 0.067 0.000 0.219 107 L C 1.234 178.125 176.870 0.035 0.000 1.134 107 L CA 1.600 56.475 54.840 0.058 0.000 0.807 107 L CB -0.452 41.630 42.059 0.039 0.000 0.927 107 L HN 0.740 9.025 8.230 0.092 0.000 0.447 108 V N -0.099 119.839 119.914 0.039 0.000 2.636 108 V HA -0.298 3.842 4.120 0.033 0.000 0.258 108 V C 0.201 176.310 176.094 0.025 0.000 1.092 108 V CA 1.952 64.272 62.300 0.032 0.000 1.110 108 V CB 0.274 32.117 31.823 0.033 0.000 0.685 108 V HN -0.347 7.822 8.190 0.048 0.049 0.481 109 G N -1.892 106.920 108.800 0.021 0.000 4.632 109 G HA2 0.091 4.055 3.960 0.006 0.000 0.244 109 G HA3 0.091 4.057 3.960 0.010 0.000 0.244 109 G C -1.468 173.430 174.900 -0.004 0.000 1.070 109 G CA -0.720 44.385 45.100 0.009 0.000 0.791 109 G HN -0.859 7.388 8.290 0.028 0.060 0.544 110 L N 0.019 121.236 121.223 -0.011 0.000 2.483 110 L HA 0.020 4.344 4.340 -0.027 0.000 0.275 110 L C -1.630 175.185 176.870 -0.092 0.000 1.220 110 L CA 0.023 54.839 54.840 -0.040 0.000 0.833 110 L CB 1.378 43.423 42.059 -0.023 0.000 1.102 110 L HN -0.803 7.426 8.230 -0.001 0.000 0.490 111 N N 2.661 121.285 118.700 -0.127 0.000 2.476 111 N HA 0.043 4.719 4.740 -0.107 0.000 0.257 111 N C -0.657 174.704 175.510 -0.249 0.000 0.970 111 N CA -0.390 52.583 53.050 -0.129 0.000 0.938 111 N CB 1.416 39.869 38.487 -0.057 0.000 1.144 111 N HN 0.139 8.448 8.380 -0.118 0.000 0.500 112 A N 4.885 127.527 122.820 -0.297 0.000 2.119 112 A HA -0.220 3.216 4.320 -1.473 0.000 0.217 112 A C -0.226 177.469 177.584 0.185 0.000 1.153 112 A CA 2.204 53.995 52.037 -0.411 0.000 0.692 112 A CB -0.277 18.603 19.000 -0.200 0.000 0.799 112 A HN 0.680 8.713 8.150 -0.195 0.000 0.458 113 D N -4.749 115.705 120.400 0.090 0.000 2.137 113 D HA -0.064 4.665 4.640 0.149 0.000 0.202 113 D C 0.475 176.854 176.300 0.132 0.000 0.970 113 D CA 1.456 55.527 54.000 0.118 0.000 0.837 113 D CB -0.559 40.274 40.800 0.054 0.000 0.981 113 D HN -0.086 8.235 8.370 0.005 0.052 0.475 114 D N -1.937 118.519 120.400 0.094 0.000 2.348 114 D HA -0.060 4.610 4.640 0.050 0.000 0.216 114 D C -0.524 175.852 176.300 0.126 0.000 0.970 114 D CA 1.116 55.159 54.000 0.070 0.000 0.889 114 D CB 0.445 41.256 40.800 0.018 0.000 0.912 114 D HN -0.015 8.386 8.370 0.053 0.000 0.524 115 F N -0.923 118.979 119.950 -0.079 0.000 2.450 115 F HA 0.403 4.943 4.527 -0.147 -0.102 0.328 115 F C -2.831 172.928 175.800 -0.068 0.000 1.068 115 F CA -4.359 53.569 58.000 -0.119 0.000 1.007 115 F CB -0.170 38.719 39.000 -0.184 0.000 1.251 115 F HN -0.863 7.525 8.300 0.413 0.160 0.492 116 P HA 0.208 4.461 4.420 -0.279 0.000 0.262 116 P C -1.280 175.561 177.300 -0.765 0.000 1.182 116 P CA -1.085 61.687 63.100 -0.547 0.000 0.761 116 P CB -0.563 30.862 31.700 -0.457 0.000 0.795 117 P HA -0.117 4.465 4.420 -0.001 -0.162 0.230 117 P C 1.245 178.478 177.300 -0.111 0.000 1.158 117 P CA 1.434 64.463 63.100 -0.118 0.000 0.769 117 P CB -0.201 31.487 31.700 -0.021 0.000 0.807 118 A N -1.288 121.429 122.820 -0.172 0.000 2.019 118 A HA -0.200 4.111 4.320 -0.015 0.000 0.219 118 A C 0.704 178.276 177.584 -0.020 0.000 1.164 118 A CA 2.139 54.132 52.037 -0.074 0.000 0.644 118 A CB -0.657 18.299 19.000 -0.074 0.000 0.805 118 A HN 0.106 8.056 8.150 -0.236 0.059 0.449 119 N N -4.529 114.102 118.700 -0.116 0.000 2.205 119 N HA 0.190 5.094 4.740 0.274 0.000 0.201 119 N C 0.166 175.994 175.510 0.530 0.000 1.128 119 N CA 0.450 53.616 53.050 0.193 0.000 0.867 119 N CB 1.222 39.840 38.487 0.220 0.000 0.996 119 N HN -0.525 7.566 8.380 -0.425 0.034 0.503 120 E N 2.065 122.509 120.200 0.406 0.000 2.118 120 E HA -0.192 4.699 4.350 0.902 0.000 0.195 120 E C -0.993 175.784 176.600 0.295 0.000 0.992 120 E CA 5.407 62.130 56.400 0.538 0.000 0.804 120 E CB -1.458 28.442 29.700 0.334 0.000 0.741 120 E HN -0.467 7.751 8.360 0.110 0.208 0.458 121 P HA -0.279 4.156 4.420 0.025 0.000 0.217 121 P C 1.322 178.647 177.300 0.042 0.000 1.162 121 P CA 3.077 66.219 63.100 0.069 0.000 0.901 121 P CB -0.621 31.101 31.700 0.035 0.000 0.793 122 V N -4.489 115.461 119.914 0.060 0.000 2.302 122 V HA -0.301 3.740 4.120 -0.132 0.000 0.243 122 V C 1.697 177.798 176.094 0.011 0.000 1.036 122 V CA 2.917 65.161 62.300 -0.094 0.000 1.020 122 V CB -0.577 30.942 31.823 -0.507 0.000 0.657 122 V HN -0.920 7.366 8.190 0.160 0.000 0.453 123 I N -0.309 120.366 120.570 0.175 0.000 2.423 123 I HA -0.481 3.775 4.170 0.144 0.000 0.254 123 I C 2.087 178.227 176.117 0.039 0.000 1.151 123 I CA 2.765 64.140 61.300 0.125 0.000 1.421 123 I CB -1.755 36.236 38.000 -0.015 0.000 1.079 123 I HN -0.816 7.598 8.210 0.339 0.000 0.431 124 A N 0.555 123.417 122.820 0.071 0.000 1.865 124 A HA -0.510 3.827 4.320 0.029 0.000 0.217 124 A C 1.652 179.245 177.584 0.014 0.000 1.191 124 A CA 3.919 55.981 52.037 0.041 0.000 0.623 124 A CB -1.122 17.911 19.000 0.054 0.000 0.826 124 A HN 0.882 8.971 8.150 0.127 0.137 0.444 125 K N -1.543 118.860 120.400 0.004 0.000 2.044 125 K HA -0.291 4.019 4.320 -0.016 0.000 0.210 125 K C 1.733 178.333 176.600 0.000 0.000 1.049 125 K CA 2.783 59.061 56.287 -0.014 0.000 0.927 125 K CB -0.159 32.314 32.500 -0.045 0.000 0.713 125 K HN -0.583 7.670 8.250 0.005 0.000 0.443 126 L N -1.418 119.822 121.223 0.028 0.000 2.049 126 L HA -0.145 4.218 4.340 0.039 0.000 0.203 126 L C 1.828 178.715 176.870 0.027 0.000 1.074 126 L CA 2.875 57.747 54.840 0.053 0.000 0.749 126 L CB 0.330 42.476 42.059 0.145 0.000 0.907 126 L HN -0.633 7.620 8.230 0.039 0.000 0.439 127 K N 1.129 121.534 120.400 0.008 0.000 2.113 127 K HA -0.369 3.938 4.320 -0.023 0.000 0.208 127 K C 1.825 178.419 176.600 -0.010 0.000 1.047 127 K CA 2.942 59.216 56.287 -0.021 0.000 0.928 127 K CB -0.318 32.143 32.500 -0.064 0.000 0.716 127 K HN 0.576 8.714 8.250 0.014 0.120 0.446 128 R N -1.576 118.922 120.500 -0.003 0.000 2.341 128 R HA -0.173 4.166 4.340 -0.001 0.000 0.213 128 R C 0.551 176.851 176.300 0.000 0.000 1.082 128 R CA 0.776 56.876 56.100 -0.001 0.000 1.017 128 R CB 0.281 30.581 30.300 -0.000 0.000 0.860 128 R HN -0.181 7.967 8.270 -0.000 0.122 0.473 129 L N 0.000 121.225 121.223 0.003 0.000 2.949 129 L HA 0.000 4.341 4.340 0.002 0.000 0.249 129 L CA 0.000 54.843 54.840 0.005 0.000 0.813 129 L CB 0.000 42.066 42.059 0.012 0.000 0.961 129 L HN 0.000 7.994 8.230 0.005 0.239 0.502