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 1wj5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNKD NLDLAGLTSL LSEKIKEFLQ EKKMQSFYQQ ELETVESLQS DATA SEQUENCE LASRPVTHST GSDQVELKDS GTSGVAQRVF KNALQLLQEK GLVFQRDSGS DATA SEQUENCE DKLYYVTTKD KDLQSGPSSG 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 0.317 116.017 115.700 -0.000 0.000 3.795 2 S HA -0.178 4.292 4.470 -0.000 0.000 0.682 2 S C -1.515 173.084 174.600 -0.000 0.000 1.792 2 S CA -0.003 58.197 58.200 -0.000 0.000 1.892 2 S CB 0.208 63.408 63.200 -0.000 0.000 0.343 2 S HN 0.284 8.594 8.310 -0.000 0.000 1.341 3 S N 0.064 115.764 115.700 -0.000 0.000 2.530 3 S HA 0.281 4.751 4.470 -0.000 0.000 0.322 3 S C -0.076 174.524 174.600 -0.000 0.000 1.085 3 S CA -0.421 57.779 58.200 -0.000 0.000 1.096 3 S CB 0.929 64.129 63.200 -0.000 0.000 0.988 3 S HN -0.037 8.273 8.310 -0.000 0.000 0.466 4 G N 4.045 112.845 108.800 -0.001 0.000 2.521 4 G HA2 0.232 4.192 3.960 -0.001 0.000 0.323 4 G HA3 0.232 4.192 3.960 -0.001 0.000 0.323 4 G C -0.922 173.978 174.900 -0.001 0.000 1.211 4 G CA -0.469 44.631 45.100 -0.001 0.000 0.979 4 G HN 0.224 8.513 8.290 -0.001 0.000 0.490 5 S N -1.090 114.610 115.700 -0.001 0.000 3.916 5 S HA 0.023 4.492 4.470 -0.001 0.000 0.231 5 S C -0.644 173.955 174.600 -0.001 0.000 1.161 5 S CA 0.449 58.648 58.200 -0.001 0.000 0.938 5 S CB 0.702 63.902 63.200 -0.001 0.000 1.170 5 S HN 0.194 8.503 8.310 -0.001 0.000 0.508 6 S N 1.019 116.719 115.700 -0.001 0.000 3.179 6 S HA -0.140 4.329 4.470 -0.001 0.000 0.739 6 S C -0.452 174.147 174.600 -0.002 0.000 0.754 6 S CA -0.136 58.063 58.200 -0.002 0.000 1.436 6 S CB 0.339 63.538 63.200 -0.002 0.000 1.035 6 S HN -0.065 8.245 8.310 -0.001 0.000 0.743 7 G N 4.121 112.921 108.800 -0.001 0.000 2.725 7 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.220 7 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.220 7 G C -2.128 172.772 174.900 -0.000 0.000 1.357 7 G CA -0.338 44.761 45.100 -0.001 0.000 0.866 7 G HN 0.205 8.495 8.290 -0.001 0.000 0.548 8 N N -2.108 116.592 118.700 0.000 0.000 2.450 8 N HA -0.000 4.740 4.740 0.000 0.000 0.317 8 N C -0.920 174.591 175.510 0.001 0.000 0.651 8 N CA 0.870 53.921 53.050 0.000 0.000 1.030 8 N CB 1.523 40.010 38.487 0.001 0.000 2.010 8 N HN 0.152 8.532 8.380 0.000 0.000 1.425 9 K N -1.053 119.348 120.400 0.001 0.000 2.984 9 K HA 0.275 4.596 4.320 0.002 0.000 0.211 9 K C -2.349 174.253 176.600 0.003 0.000 1.174 9 K CA 0.179 56.467 56.287 0.002 0.000 0.978 9 K CB 0.545 33.046 32.500 0.002 0.000 1.212 9 K HN -0.440 7.811 8.250 0.002 0.000 0.589 10 D N 0.292 120.694 120.400 0.003 0.000 2.452 10 D HA 0.094 4.738 4.640 0.006 0.000 0.226 10 D C -1.072 175.230 176.300 0.004 0.000 1.366 10 D CA 0.027 54.030 54.000 0.005 0.000 0.986 10 D CB 2.150 42.952 40.800 0.004 0.000 1.420 10 D HN -0.358 8.013 8.370 0.002 0.000 0.583 11 N N 4.760 123.464 118.700 0.006 0.000 3.303 11 N HA 0.126 4.867 4.740 0.000 0.000 0.304 11 N C -0.837 174.675 175.510 0.005 0.000 1.302 11 N CA -0.986 52.067 53.050 0.004 0.000 1.213 11 N CB -1.239 37.252 38.487 0.006 0.000 1.481 11 N HN 0.316 8.701 8.380 0.009 0.000 0.546 12 L N -2.454 118.770 121.223 0.002 0.000 0.664 12 L HA -0.381 3.958 4.340 -0.001 0.000 0.356 12 L C -2.361 174.518 176.870 0.015 0.000 1.055 12 L CA 1.600 56.440 54.840 0.000 0.000 1.223 12 L CB 0.106 42.157 42.059 -0.013 0.000 0.112 12 L HN -0.129 8.040 8.230 0.000 0.061 0.104 13 D N -7.651 112.760 120.400 0.018 0.000 2.663 13 D HA 0.084 4.770 4.640 0.076 0.000 0.233 13 D C -0.082 176.251 176.300 0.054 0.000 1.240 13 D CA -1.341 52.689 54.000 0.050 0.000 0.774 13 D CB 2.234 43.059 40.800 0.041 0.000 1.443 13 D HN -0.668 7.705 8.370 0.005 0.000 0.441 14 L N 1.446 122.747 121.223 0.129 0.000 2.064 14 L HA -0.493 3.897 4.340 0.084 0.000 0.216 14 L C 0.188 177.086 176.870 0.046 0.000 1.077 14 L CA 4.100 59.016 54.840 0.126 0.000 0.766 14 L CB 0.096 42.297 42.059 0.237 0.000 0.890 14 L HN 0.902 9.258 8.230 0.211 0.000 0.435 15 A N -4.668 118.174 122.820 0.038 0.000 1.874 15 A HA -0.289 4.037 4.320 0.011 0.000 0.214 15 A C 1.609 179.194 177.584 0.002 0.000 1.189 15 A CA 2.593 54.639 52.037 0.015 0.000 0.615 15 A CB -0.865 18.145 19.000 0.015 0.000 0.830 15 A HN 0.166 8.340 8.150 0.047 0.004 0.443 16 G N -0.309 108.493 108.800 0.005 0.000 2.459 16 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.217 16 G HA3 -0.262 3.846 3.960 -0.001 -0.149 0.217 16 G C 1.355 176.244 174.900 -0.019 0.000 1.183 16 G CA 2.013 47.110 45.100 -0.005 0.000 0.776 16 G HN -0.109 8.373 8.290 0.015 -0.183 0.552 17 L N -0.285 120.923 121.223 -0.024 0.000 2.093 17 L HA -0.116 4.196 4.340 -0.046 0.000 0.208 17 L C 1.690 178.520 176.870 -0.066 0.000 1.085 17 L CA 2.800 57.612 54.840 -0.048 0.000 0.755 17 L CB -0.573 41.451 42.059 -0.058 0.000 0.904 17 L HN 0.662 8.755 8.230 -0.014 0.128 0.435 18 T N 2.775 117.296 114.554 -0.055 0.000 2.622 18 T HA -0.455 3.826 4.350 -0.114 0.000 0.266 18 T C 1.877 176.538 174.700 -0.066 0.000 1.047 18 T CA 6.188 68.245 62.100 -0.072 0.000 1.159 18 T CB -0.479 68.365 68.868 -0.040 0.000 0.863 18 T HN -0.342 7.698 8.240 -0.033 0.180 0.422 19 S N 0.629 116.306 115.700 -0.039 0.000 2.409 19 S HA -0.352 4.103 4.470 -0.025 0.000 0.237 19 S C 1.637 176.213 174.600 -0.039 0.000 1.060 19 S CA 3.630 61.812 58.200 -0.030 0.000 1.052 19 S CB -0.254 62.936 63.200 -0.017 0.000 0.871 19 S HN 0.405 8.585 8.310 -0.028 0.113 0.465 20 L N 0.275 121.468 121.223 -0.049 0.000 2.023 20 L HA -0.150 4.168 4.340 -0.038 0.000 0.205 20 L C 1.508 178.332 176.870 -0.076 0.000 1.073 20 L CA 2.354 57.163 54.840 -0.053 0.000 0.745 20 L CB -0.371 41.657 42.059 -0.051 0.000 0.900 20 L HN -0.897 7.188 8.230 -0.050 0.114 0.435 21 L N -0.711 120.441 121.223 -0.118 0.000 2.064 21 L HA -0.507 3.721 4.340 -0.186 0.000 0.216 21 L C 1.556 178.342 176.870 -0.141 0.000 1.077 21 L CA 3.163 57.892 54.840 -0.185 0.000 0.766 21 L CB -1.037 40.843 42.059 -0.299 0.000 0.890 21 L HN -0.214 7.890 8.230 -0.119 0.055 0.435 22 S N -0.899 114.742 115.700 -0.099 0.000 2.369 22 S HA -0.492 3.938 4.470 -0.065 0.000 0.225 22 S C 2.016 176.598 174.600 -0.030 0.000 1.043 22 S CA 4.180 62.346 58.200 -0.057 0.000 1.074 22 S CB -0.553 62.627 63.200 -0.034 0.000 0.962 22 S HN 0.144 8.399 8.310 -0.093 -0.001 0.433 23 E N 0.731 120.916 120.200 -0.025 0.000 2.153 23 E HA -0.294 4.061 4.350 0.008 0.000 0.194 23 E C 2.599 179.196 176.600 -0.005 0.000 0.988 23 E CA 2.973 59.369 56.400 -0.007 0.000 0.811 23 E CB -0.492 29.204 29.700 -0.007 0.000 0.746 23 E HN -0.287 7.985 8.360 -0.032 0.068 0.466 24 K N -1.041 119.342 120.400 -0.030 0.000 2.147 24 K HA -0.225 4.096 4.320 0.001 0.000 0.205 24 K C 2.831 179.436 176.600 0.009 0.000 1.049 24 K CA 2.539 58.814 56.287 -0.021 0.000 0.936 24 K CB -0.350 32.109 32.500 -0.067 0.000 0.722 24 K HN -0.248 7.842 8.250 -0.054 0.128 0.446 25 I N -0.092 120.467 120.570 -0.019 0.000 2.277 25 I HA -0.428 3.717 4.170 -0.042 0.000 0.243 25 I C 1.098 177.228 176.117 0.022 0.000 1.094 25 I CA 3.949 65.237 61.300 -0.019 0.000 1.393 25 I CB 0.131 38.121 38.000 -0.017 0.000 1.078 25 I HN 0.064 8.119 8.210 -0.041 0.131 0.417 26 K N 0.138 120.562 120.400 0.039 0.000 2.113 26 K HA -0.442 3.928 4.320 0.084 0.000 0.208 26 K C 2.267 178.896 176.600 0.048 0.000 1.047 26 K CA 3.777 60.100 56.287 0.060 0.000 0.928 26 K CB -0.574 31.962 32.500 0.061 0.000 0.716 26 K HN 0.022 8.289 8.250 0.028 0.000 0.446 27 E N -1.635 118.593 120.200 0.046 0.000 2.072 27 E HA -0.298 4.063 4.350 0.019 0.000 0.191 27 E C 2.214 178.836 176.600 0.036 0.000 0.985 27 E CA 2.804 59.225 56.400 0.035 0.000 0.801 27 E CB -0.324 29.394 29.700 0.031 0.000 0.750 27 E HN -0.060 8.217 8.360 0.042 0.108 0.452 28 F N 1.447 121.341 119.950 -0.093 0.000 2.161 28 F HA -0.370 4.107 4.527 -0.083 0.000 0.300 28 F C 1.515 177.225 175.800 -0.150 0.000 1.089 28 F CA 3.275 61.203 58.000 -0.120 0.000 1.282 28 F CB 0.163 39.067 39.000 -0.160 0.000 1.010 28 F HN -0.688 7.636 8.300 0.195 0.094 0.485 29 L N -1.900 119.318 121.223 -0.008 0.000 2.012 29 L HA -0.431 3.840 4.340 -0.115 0.000 0.210 29 L C 2.484 179.300 176.870 -0.090 0.000 1.073 29 L CA 2.904 57.699 54.840 -0.076 0.000 0.748 29 L CB -1.555 40.498 42.059 -0.010 0.000 0.891 29 L HN -0.091 8.078 8.230 0.046 0.089 0.431 30 Q N -5.127 114.640 119.800 -0.055 0.000 2.437 30 Q HA -0.302 4.019 4.340 -0.031 0.000 0.210 30 Q C 0.923 176.863 176.000 -0.100 0.000 0.972 30 Q CA 2.172 57.945 55.803 -0.050 0.000 0.903 30 Q CB -0.313 28.413 28.738 -0.020 0.000 0.967 30 Q HN -0.573 7.613 8.270 -0.025 0.069 0.486 31 E N -1.764 118.327 120.200 -0.181 0.000 2.102 31 E HA -0.093 4.164 4.350 -0.154 0.000 0.190 31 E C 1.388 177.814 176.600 -0.291 0.000 0.971 31 E CA 1.893 58.151 56.400 -0.236 0.000 0.821 31 E CB 0.310 29.830 29.700 -0.301 0.000 0.777 31 E HN -0.643 7.458 8.360 -0.211 0.133 0.460 32 K N -3.677 116.476 120.400 -0.412 0.000 2.418 32 K HA -0.003 4.139 4.320 -0.297 0.000 0.195 32 K C -0.290 176.215 176.600 -0.157 0.000 1.035 32 K CA -0.526 55.561 56.287 -0.335 0.000 1.003 32 K CB 0.518 32.743 32.500 -0.458 0.000 0.793 32 K HN -0.018 7.826 8.250 -0.502 0.104 0.494 33 K N -3.358 116.968 120.400 -0.123 0.000 3.619 33 K HA -0.370 3.956 4.320 -0.038 -0.029 0.275 33 K C -1.060 175.529 176.600 -0.017 0.000 0.993 33 K CA 1.029 57.284 56.287 -0.053 0.000 0.787 33 K CB -3.280 29.192 32.500 -0.046 0.000 1.431 33 K HN 0.155 8.167 8.250 -0.150 0.148 0.451 34 M N -2.207 117.398 119.600 0.008 0.000 2.690 34 M HA 0.379 4.888 4.480 0.049 0.000 0.302 34 M C -1.385 174.980 176.300 0.109 0.000 1.234 34 M CA -0.884 54.454 55.300 0.063 0.000 0.853 34 M CB 2.182 34.840 32.600 0.096 0.000 1.748 34 M HN -0.640 7.649 8.290 -0.002 0.000 0.469 35 Q N -1.674 118.196 119.800 0.117 0.000 2.171 35 Q HA 0.230 4.661 4.340 0.151 0.000 0.218 35 Q C -1.223 174.854 176.000 0.128 0.000 0.822 35 Q CA -0.166 55.710 55.803 0.121 0.000 0.987 35 Q CB 1.683 30.463 28.738 0.070 0.000 1.144 35 Q HN 0.435 8.764 8.270 0.099 0.000 0.494 36 S N -2.549 113.264 115.700 0.189 0.000 2.558 36 S HA 0.370 5.051 4.470 0.127 -0.134 0.277 36 S C -1.668 173.083 174.600 0.252 0.000 1.143 36 S CA -0.581 57.709 58.200 0.150 0.000 0.865 36 S CB 2.721 65.950 63.200 0.049 0.000 1.102 36 S HN -0.567 7.824 8.310 0.217 0.050 0.454 37 F N -2.001 117.886 119.950 -0.105 0.000 3.265 37 F HA 0.335 4.809 4.527 -0.089 0.000 0.328 37 F C -3.288 172.352 175.800 -0.267 0.000 1.117 37 F CA -0.526 57.413 58.000 -0.103 0.000 0.850 37 F CB 0.727 39.771 39.000 0.073 0.000 1.470 37 F HN -0.223 7.824 8.300 -0.422 0.000 0.473 38 Y N -2.041 118.429 120.300 0.282 0.000 2.499 38 Y HA 0.366 4.923 4.550 0.011 0.000 0.347 38 Y C 0.368 176.469 175.900 0.335 0.000 0.987 38 Y CA -0.980 57.211 58.100 0.152 0.000 1.044 38 Y CB 2.920 41.421 38.460 0.069 0.000 1.245 38 Y HN -0.077 8.576 8.280 0.622 0.000 0.461 39 Q N 4.650 124.742 119.800 0.487 0.000 2.112 39 Q HA -0.494 4.044 4.340 0.330 0.000 0.206 39 Q C 1.207 177.213 176.000 0.010 0.000 0.987 39 Q CA 4.621 60.590 55.803 0.276 0.000 0.858 39 Q CB 0.319 29.223 28.738 0.276 0.000 0.905 39 Q HN 0.766 9.417 8.270 0.636 0.000 0.420 40 Q N -2.205 117.614 119.800 0.032 0.000 2.124 40 Q HA -0.302 3.888 4.340 -0.249 0.000 0.202 40 Q C 1.843 177.783 176.000 -0.099 0.000 0.977 40 Q CA 3.036 58.773 55.803 -0.109 0.000 0.850 40 Q CB -1.142 27.550 28.738 -0.077 0.000 0.901 40 Q HN 0.144 8.497 8.270 0.139 0.000 0.429 41 E N -1.824 118.413 120.200 0.061 0.000 2.267 41 E HA -0.231 4.143 4.350 0.040 0.000 0.197 41 E C 2.090 178.643 176.600 -0.078 0.000 0.998 41 E CA 2.446 58.889 56.400 0.072 0.000 0.830 41 E CB -0.473 29.376 29.700 0.247 0.000 0.751 41 E HN -0.513 7.865 8.360 0.203 0.103 0.491 42 L N -3.985 117.130 121.223 -0.178 0.000 2.416 42 L HA 0.029 4.003 4.340 -0.611 0.000 0.216 42 L C 2.286 178.914 176.870 -0.402 0.000 1.098 42 L CA 1.602 56.209 54.840 -0.388 0.000 0.840 42 L CB -0.099 41.782 42.059 -0.296 0.000 0.981 42 L HN -0.273 7.733 8.230 -0.088 0.171 0.462 43 E N -1.065 118.743 120.200 -0.653 0.000 2.333 43 E HA -0.267 3.168 4.350 -1.525 0.000 0.198 43 E C 1.033 177.460 176.600 -0.288 0.000 1.007 43 E CA 2.697 58.598 56.400 -0.832 0.000 0.845 43 E CB -0.199 29.064 29.700 -0.729 0.000 0.766 43 E HN -0.560 7.337 8.360 -0.525 0.148 0.507 44 T N -6.904 107.538 114.554 -0.187 0.000 3.081 44 T HA -0.028 4.286 4.350 -0.060 0.000 0.250 44 T C 0.453 175.138 174.700 -0.025 0.000 1.100 44 T CA 0.633 62.688 62.100 -0.075 0.000 1.038 44 T CB 0.614 69.454 68.868 -0.046 0.000 0.962 44 T HN -0.665 7.406 8.240 -0.208 0.045 0.516 45 V N 4.106 123.987 119.914 -0.054 0.000 2.326 45 V HA -0.126 4.035 4.120 0.069 0.000 0.249 45 V C 0.256 176.387 176.094 0.062 0.000 1.114 45 V CA -0.498 61.806 62.300 0.006 0.000 1.028 45 V CB -1.603 30.122 31.823 -0.163 0.000 1.170 45 V HN -0.064 7.846 8.190 -0.133 0.200 0.494 46 E N 8.774 129.012 120.200 0.064 0.000 2.086 46 E HA -0.555 3.832 4.350 0.062 0.000 0.205 46 E C 1.782 178.420 176.600 0.062 0.000 1.027 46 E CA 4.833 61.270 56.400 0.061 0.000 0.830 46 E CB -0.090 29.638 29.700 0.047 0.000 0.751 46 E HN -0.193 8.203 8.360 0.060 0.000 0.456 47 S N -2.344 113.398 115.700 0.070 0.000 2.413 47 S HA -0.289 4.207 4.470 0.043 0.000 0.237 47 S C 1.125 175.750 174.600 0.041 0.000 1.044 47 S CA 2.616 60.852 58.200 0.061 0.000 1.024 47 S CB -0.310 62.945 63.200 0.092 0.000 0.829 47 S HN 0.225 8.585 8.310 0.084 0.000 0.475 48 L N -1.877 119.378 121.223 0.054 0.000 2.121 48 L HA -0.090 4.220 4.340 -0.050 0.000 0.200 48 L C 2.133 179.007 176.870 0.006 0.000 1.077 48 L CA 1.922 56.770 54.840 0.013 0.000 0.766 48 L CB 0.244 42.343 42.059 0.067 0.000 0.931 48 L HN -0.031 8.078 8.230 0.076 0.166 0.452 49 Q N 0.442 120.351 119.800 0.181 0.000 2.133 49 Q HA -0.490 4.056 4.340 0.343 0.000 0.208 49 Q C 2.696 178.723 176.000 0.046 0.000 0.991 49 Q CA 3.293 59.214 55.803 0.196 0.000 0.867 49 Q CB -0.486 28.360 28.738 0.181 0.000 0.911 49 Q HN 0.401 8.697 8.270 0.222 0.107 0.417 50 S N -1.123 114.592 115.700 0.025 0.000 2.441 50 S HA -0.302 4.170 4.470 0.004 0.000 0.242 50 S C 1.895 176.473 174.600 -0.038 0.000 1.018 50 S CA 3.590 61.788 58.200 -0.003 0.000 0.988 50 S CB -0.238 62.963 63.200 0.001 0.000 0.778 50 S HN 0.562 8.775 8.310 0.040 0.121 0.498 51 L N -0.918 120.260 121.223 -0.074 0.000 2.269 51 L HA 0.043 4.330 4.340 -0.088 0.000 0.200 51 L C 1.633 178.404 176.870 -0.166 0.000 1.069 51 L CA 1.976 56.746 54.840 -0.118 0.000 0.804 51 L CB 0.387 42.364 42.059 -0.135 0.000 0.987 51 L HN 0.250 8.240 8.230 -0.078 0.193 0.468 52 A N -2.001 120.664 122.820 -0.257 0.000 2.216 52 A HA -0.255 3.875 4.320 -0.316 0.000 0.214 52 A C 0.569 178.104 177.584 -0.082 0.000 1.160 52 A CA 2.328 54.183 52.037 -0.303 0.000 0.725 52 A CB -0.742 17.803 19.000 -0.758 0.000 0.784 52 A HN 0.328 8.145 8.150 -0.287 0.161 0.472 53 S N -4.295 111.375 115.700 -0.050 0.000 2.520 53 S HA 0.061 4.525 4.470 -0.010 0.000 0.219 53 S C -0.061 174.505 174.600 -0.057 0.000 1.028 53 S CA -1.252 56.935 58.200 -0.022 0.000 0.921 53 S CB 0.523 63.730 63.200 0.013 0.000 0.844 53 S HN 0.217 8.429 8.310 -0.063 0.060 0.495 54 R N 2.773 123.230 120.500 -0.072 0.000 2.767 54 R HA -0.151 4.154 4.340 -0.059 0.000 0.264 54 R C -1.593 174.642 176.300 -0.107 0.000 0.987 54 R CA 0.712 56.766 56.100 -0.077 0.000 1.114 54 R CB -0.525 29.729 30.300 -0.077 0.000 0.976 54 R HN -0.687 7.386 8.270 -0.078 0.151 0.437 55 P HA 0.079 4.399 4.420 -0.165 0.000 0.274 55 P C -1.750 175.460 177.300 -0.150 0.000 1.256 55 P CA -0.103 62.921 63.100 -0.127 0.000 0.795 55 P CB 0.533 32.187 31.700 -0.076 0.000 1.038 56 V N -3.311 116.492 119.914 -0.185 0.000 4.247 56 V HA 0.243 4.323 4.120 -0.068 0.000 0.311 56 V C -0.495 175.596 176.094 -0.004 0.000 1.570 56 V CA -1.247 60.981 62.300 -0.121 0.000 0.886 56 V CB 0.684 32.379 31.823 -0.212 0.000 1.146 56 V HN -0.303 7.771 8.190 -0.194 0.000 0.470 57 T N -2.629 112.013 114.554 0.146 0.000 3.221 57 T HA 0.258 4.663 4.350 0.092 0.000 0.246 57 T C -0.722 174.137 174.700 0.266 0.000 0.952 57 T CA -0.181 62.015 62.100 0.160 0.000 0.994 57 T CB 0.069 68.999 68.868 0.103 0.000 1.127 57 T HN -0.126 8.256 8.240 0.237 0.000 0.549 58 H N 1.177 120.246 119.070 -0.002 0.000 2.508 58 H HA 0.204 4.760 4.556 -0.000 0.000 0.344 58 H C -0.449 174.879 175.328 0.000 0.000 1.192 58 H CA -1.049 54.999 56.048 -0.000 0.000 1.290 58 H CB 1.258 31.020 29.762 0.001 0.000 1.571 58 H HN -0.289 8.063 8.280 0.228 0.065 0.555 59 S N -0.104 115.664 115.700 0.114 0.000 2.653 59 S HA 0.115 4.625 4.470 0.066 0.000 0.155 59 S C -1.186 173.435 174.600 0.034 0.000 0.868 59 S CA 0.528 58.765 58.200 0.061 0.000 0.958 59 S CB -0.079 63.145 63.200 0.040 0.000 1.694 59 S HN 0.476 8.836 8.310 0.083 0.000 0.550 60 T N 0.649 115.227 114.554 0.040 0.000 2.716 60 T HA 0.244 4.602 4.350 0.014 0.000 0.286 60 T C 0.845 175.561 174.700 0.027 0.000 1.052 60 T CA -1.426 60.686 62.100 0.020 0.000 1.024 60 T CB 0.999 69.868 68.868 0.001 0.000 1.349 60 T HN -0.518 7.762 8.240 0.066 0.000 0.525 61 G N 0.646 109.457 108.800 0.017 0.000 3.714 61 G HA2 0.211 4.183 3.960 0.021 0.000 0.276 61 G HA3 0.211 4.179 3.960 0.013 0.000 0.276 61 G C -0.930 173.982 174.900 0.020 0.000 1.058 61 G CA -0.437 44.674 45.100 0.018 0.000 1.700 61 G HN 0.283 8.579 8.290 0.011 0.000 0.605 62 S N 0.441 116.160 115.700 0.031 0.000 3.410 62 S HA -0.427 4.074 4.470 0.051 0.000 0.640 62 S C -0.648 173.967 174.600 0.025 0.000 2.552 62 S CA 1.677 59.898 58.200 0.035 0.000 2.728 62 S CB 0.111 63.327 63.200 0.028 0.000 0.329 62 S HN -0.498 7.789 8.310 0.040 0.047 1.792 63 D N -0.595 119.820 120.400 0.025 0.000 2.414 63 D HA -0.089 4.556 4.640 0.009 0.000 0.237 63 D C -0.253 176.054 176.300 0.012 0.000 0.975 63 D CA 0.776 54.785 54.000 0.016 0.000 0.917 63 D CB 0.445 41.257 40.800 0.020 0.000 1.061 63 D HN 0.283 8.672 8.370 0.032 0.000 0.480 64 Q N -0.992 118.816 119.800 0.014 0.000 2.460 64 Q HA -0.368 3.978 4.340 0.011 0.000 0.311 64 Q C -1.842 174.162 176.000 0.007 0.000 1.396 64 Q CA 0.882 56.691 55.803 0.010 0.000 0.838 64 Q CB -1.816 26.927 28.738 0.008 0.000 1.140 64 Q HN 0.026 8.307 8.270 0.019 0.000 0.415 65 V N -0.452 119.467 119.914 0.008 0.000 2.623 65 V HA 0.184 4.306 4.120 0.004 0.000 0.304 65 V C -0.419 175.679 176.094 0.006 0.000 1.054 65 V CA -0.623 61.680 62.300 0.006 0.000 0.882 65 V CB 1.706 33.532 31.823 0.005 0.000 1.002 65 V HN -0.593 7.812 8.190 0.011 -0.209 0.424 66 E N 0.935 121.137 120.200 0.003 0.000 2.238 66 E HA -0.374 3.975 4.350 -0.001 0.000 0.219 66 E C -1.827 174.774 176.600 0.002 0.000 1.275 66 E CA 0.916 57.316 56.400 0.001 0.000 0.714 66 E CB -0.471 29.230 29.700 0.001 0.000 1.154 66 E HN 0.231 8.592 8.360 0.001 0.000 0.363 67 L N -1.886 119.339 121.223 0.002 0.000 2.408 67 L HA 0.221 4.561 4.340 0.001 0.000 0.268 67 L C -0.915 175.954 176.870 -0.001 0.000 0.986 67 L CA -0.253 54.588 54.840 0.002 0.000 0.820 67 L CB 1.711 43.775 42.059 0.008 0.000 1.303 67 L HN -0.604 7.630 8.230 0.002 -0.003 0.411 68 K N 5.592 125.990 120.400 -0.004 0.000 2.526 68 K HA 0.187 4.504 4.320 -0.005 0.000 0.214 68 K C -1.309 175.288 176.600 -0.006 0.000 1.088 68 K CA -0.090 56.193 56.287 -0.006 0.000 1.058 68 K CB -0.874 31.620 32.500 -0.010 0.000 1.653 68 K HN 0.381 8.628 8.250 -0.006 0.000 0.521 69 D N -0.574 119.825 120.400 -0.002 0.000 3.024 69 D HA 0.080 4.719 4.640 -0.003 0.000 0.354 69 D C -0.973 175.329 176.300 0.003 0.000 1.431 69 D CA -0.040 53.960 54.000 -0.001 0.000 0.842 69 D CB 0.991 41.790 40.800 -0.001 0.000 1.437 69 D HN -0.343 8.027 8.370 0.000 0.000 0.507 70 S N -0.208 115.495 115.700 0.004 0.000 4.403 70 S HA 0.155 4.629 4.470 0.008 0.000 0.183 70 S C 0.439 175.045 174.600 0.009 0.000 1.070 70 S CA 0.151 58.355 58.200 0.007 0.000 1.145 70 S CB 0.729 63.932 63.200 0.005 0.000 1.585 70 S HN 0.249 8.561 8.310 0.003 0.000 0.634 71 G N 3.737 112.542 108.800 0.008 0.000 2.469 71 G HA2 -0.237 3.729 3.960 0.009 0.000 0.229 71 G HA3 -0.237 3.728 3.960 0.008 0.000 0.229 71 G C -0.505 174.403 174.900 0.013 0.000 1.222 71 G CA -0.274 44.832 45.100 0.009 0.000 0.861 71 G HN 0.018 8.312 8.290 0.006 0.000 0.538 72 T N -0.271 114.293 114.554 0.015 0.000 2.849 72 T HA -0.280 4.084 4.350 0.025 0.000 0.289 72 T C -0.287 174.429 174.700 0.025 0.000 1.010 72 T CA 1.837 63.949 62.100 0.021 0.000 1.161 72 T CB 0.603 69.481 68.868 0.015 0.000 0.989 72 T HN -0.148 8.100 8.240 0.013 0.000 0.523 73 S N 6.596 122.316 115.700 0.034 0.000 4.419 73 S HA -0.074 4.428 4.470 0.053 0.000 0.161 73 S C 0.956 175.588 174.600 0.055 0.000 1.008 73 S CA 1.533 59.758 58.200 0.041 0.000 1.336 73 S CB 0.180 63.392 63.200 0.021 0.000 1.536 73 S HN -0.013 8.319 8.310 0.037 0.000 0.429 74 G N 3.465 112.291 108.800 0.043 0.000 2.599 74 G HA2 -0.434 3.551 3.960 0.042 0.000 0.219 74 G HA3 -0.434 3.551 3.960 0.042 0.000 0.219 74 G C 0.942 175.886 174.900 0.073 0.000 1.193 74 G CA 2.412 47.542 45.100 0.049 0.000 0.778 74 G HN 0.385 8.695 8.290 0.033 0.000 0.589 75 V N 2.631 122.591 119.914 0.076 0.000 2.277 75 V HA -0.570 3.615 4.120 0.107 0.000 0.253 75 V C 1.776 177.930 176.094 0.100 0.000 1.067 75 V CA 3.386 65.743 62.300 0.095 0.000 1.047 75 V CB -0.278 31.599 31.823 0.091 0.000 0.649 75 V HN -0.107 8.123 8.190 0.066 0.000 0.447 76 A N -1.742 121.145 122.820 0.111 0.000 1.908 76 A HA -0.249 4.312 4.320 0.111 -0.175 0.218 76 A C 2.191 179.946 177.584 0.284 0.000 1.181 76 A CA 2.896 55.045 52.037 0.187 0.000 0.627 76 A CB -0.775 18.375 19.000 0.249 0.000 0.818 76 A HN -0.153 7.966 8.150 0.096 0.088 0.445 77 Q N -2.324 117.594 119.800 0.198 0.000 2.308 77 Q HA -0.294 4.338 4.340 0.190 -0.178 0.209 77 Q C 2.859 178.954 176.000 0.158 0.000 0.985 77 Q CA 2.920 58.820 55.803 0.161 0.000 0.881 77 Q CB -0.031 28.752 28.738 0.074 0.000 0.917 77 Q HN 0.040 8.293 8.270 0.138 0.100 0.443 78 R N -2.454 118.124 120.500 0.129 0.000 2.140 78 R HA -0.117 4.278 4.340 0.092 0.000 0.213 78 R C 2.216 178.568 176.300 0.086 0.000 1.059 78 R CA 2.472 58.631 56.100 0.098 0.000 1.000 78 R CB -0.023 30.327 30.300 0.084 0.000 0.910 78 R HN -0.286 7.880 8.270 0.124 0.178 0.455 79 V N 1.977 121.937 119.914 0.076 0.000 2.488 79 V HA -0.282 3.833 4.120 -0.007 0.000 0.246 79 V C 1.974 178.041 176.094 -0.046 0.000 1.046 79 V CA 3.843 66.136 62.300 -0.013 0.000 1.053 79 V CB 0.015 31.790 31.823 -0.080 0.000 0.679 79 V HN -0.258 7.875 8.190 0.100 0.116 0.458 80 F N 0.093 120.035 119.950 -0.013 0.000 2.074 80 F HA -0.371 4.128 4.527 -0.046 0.000 0.293 80 F C 1.218 176.996 175.800 -0.036 0.000 1.116 80 F CA 5.078 63.060 58.000 -0.030 0.000 1.212 80 F CB -0.293 38.697 39.000 -0.017 0.000 0.998 80 F HN 0.819 9.172 8.300 0.284 0.117 0.471 81 K N -1.179 119.354 120.400 0.220 0.000 2.113 81 K HA -0.442 4.071 4.320 0.166 -0.094 0.208 81 K C 2.347 178.994 176.600 0.080 0.000 1.047 81 K CA 3.222 59.599 56.287 0.149 0.000 0.928 81 K CB -0.715 31.872 32.500 0.145 0.000 0.716 81 K HN -0.305 8.094 8.250 0.249 0.000 0.446 82 N N -0.317 118.419 118.700 0.059 0.000 2.171 82 N HA -0.272 4.492 4.740 0.039 0.000 0.184 82 N C 1.664 177.169 175.510 -0.009 0.000 1.021 82 N CA 2.384 55.450 53.050 0.027 0.000 0.854 82 N CB -0.556 37.942 38.487 0.019 0.000 0.994 82 N HN -0.642 7.778 8.380 0.071 0.003 0.426 83 A N 2.155 124.955 122.820 -0.035 0.000 1.884 83 A HA -0.349 3.933 4.320 -0.063 0.000 0.219 83 A C 2.033 179.572 177.584 -0.076 0.000 1.197 83 A CA 3.159 55.155 52.037 -0.069 0.000 0.637 83 A CB -0.591 18.337 19.000 -0.120 0.000 0.827 83 A HN 0.147 8.083 8.150 -0.027 0.198 0.450 84 L N -2.357 118.776 121.223 -0.149 0.000 1.989 84 L HA -0.420 3.762 4.340 -0.264 0.000 0.211 84 L C 2.558 179.350 176.870 -0.129 0.000 1.071 84 L CA 3.248 57.890 54.840 -0.330 0.000 0.749 84 L CB -1.851 39.562 42.059 -1.076 0.000 0.890 84 L HN -0.079 8.073 8.230 -0.130 0.000 0.431 85 Q N -0.825 118.954 119.800 -0.034 0.000 2.029 85 Q HA -0.330 4.352 4.340 0.088 -0.290 0.209 85 Q C 3.241 179.260 176.000 0.032 0.000 0.999 85 Q CA 2.754 58.582 55.803 0.042 0.000 0.857 85 Q CB -0.397 28.372 28.738 0.051 0.000 0.926 85 Q HN -0.647 7.546 8.270 -0.030 0.059 0.415 86 L N -1.598 119.632 121.223 0.012 0.000 1.997 86 L HA -0.416 3.937 4.340 0.022 0.000 0.216 86 L C 3.021 179.909 176.870 0.029 0.000 1.074 86 L CA 3.182 58.032 54.840 0.016 0.000 0.763 86 L CB -0.388 41.671 42.059 0.001 0.000 0.890 86 L HN 0.087 8.318 8.230 0.000 0.000 0.434 87 L N -2.322 118.915 121.223 0.023 0.000 2.043 87 L HA -0.450 3.922 4.340 0.053 0.000 0.212 87 L C 2.524 179.445 176.870 0.086 0.000 1.075 87 L CA 3.077 57.949 54.840 0.052 0.000 0.752 87 L CB -0.902 41.187 42.059 0.050 0.000 0.891 87 L HN -0.089 8.073 8.230 -0.002 0.067 0.432 88 Q N -3.806 116.047 119.800 0.088 0.000 2.364 88 Q HA -0.203 4.512 4.340 0.168 -0.274 0.207 88 Q C 2.551 178.608 176.000 0.095 0.000 0.970 88 Q CA 2.246 58.123 55.803 0.123 0.000 0.888 88 Q CB -0.238 28.579 28.738 0.131 0.000 0.951 88 Q HN -0.052 8.156 8.270 0.063 0.100 0.469 89 E N -1.584 118.657 120.200 0.068 0.000 2.318 89 E HA -0.100 4.282 4.350 0.053 0.000 0.193 89 E C 1.081 177.709 176.600 0.047 0.000 0.998 89 E CA 1.587 58.018 56.400 0.052 0.000 0.859 89 E CB 0.247 29.970 29.700 0.039 0.000 0.812 89 E HN 0.126 8.309 8.360 0.059 0.213 0.492 90 K N -2.882 117.550 120.400 0.053 0.000 2.284 90 K HA 0.014 4.356 4.320 0.037 0.000 0.198 90 K C 0.782 177.417 176.600 0.058 0.000 1.048 90 K CA 0.546 56.861 56.287 0.048 0.000 0.987 90 K CB 0.934 33.460 32.500 0.043 0.000 0.800 90 K HN -0.240 7.915 8.250 0.059 0.130 0.486 91 G N -3.396 105.453 108.800 0.083 0.000 2.154 91 G HA2 -0.325 3.700 3.960 0.107 0.000 0.186 91 G HA3 -0.325 3.673 3.960 0.063 0.000 0.186 91 G C -0.419 174.563 174.900 0.136 0.000 1.000 91 G CA 0.321 45.478 45.100 0.095 0.000 0.664 91 G HN 0.051 8.294 8.290 0.095 0.103 0.513 92 L N -1.550 119.760 121.223 0.146 0.000 2.095 92 L HA -0.021 4.412 4.340 0.154 0.000 0.204 92 L C -0.525 176.505 176.870 0.268 0.000 1.080 92 L CA 2.247 57.188 54.840 0.170 0.000 0.759 92 L CB 0.740 42.874 42.059 0.126 0.000 0.914 92 L HN 0.141 8.444 8.230 0.122 0.000 0.439 93 V N -8.729 111.351 119.914 0.275 0.000 3.155 93 V HA 0.988 5.483 4.120 0.374 -0.151 0.313 93 V C -1.828 174.525 176.094 0.433 0.000 1.162 93 V CA -2.581 59.901 62.300 0.302 0.000 1.048 93 V CB 3.952 35.858 31.823 0.139 0.000 1.092 93 V HN -0.797 7.408 8.190 0.213 0.113 0.447 94 F N -5.424 114.603 119.950 0.129 0.000 2.688 94 F HA 0.456 5.031 4.527 0.080 0.000 0.308 94 F C -2.992 172.805 175.800 -0.004 0.000 1.117 94 F CA -0.746 57.309 58.000 0.093 0.000 0.976 94 F CB 1.963 41.033 39.000 0.117 0.000 1.291 94 F HN 0.570 8.544 8.300 -0.378 0.100 0.439 95 Q N 1.364 121.177 119.800 0.021 0.000 2.325 95 Q HA 0.380 4.367 4.340 -0.588 0.000 0.270 95 Q C -0.621 175.355 176.000 -0.041 0.000 1.020 95 Q CA -1.158 54.504 55.803 -0.236 0.000 0.785 95 Q CB 2.915 31.477 28.738 -0.293 0.000 1.259 95 Q HN 0.333 8.683 8.270 0.135 0.000 0.452 96 R N 3.290 123.773 120.500 -0.028 0.000 2.066 96 R HA -0.082 4.342 4.340 0.140 0.000 0.224 96 R C -0.257 176.051 176.300 0.014 0.000 1.122 96 R CA 1.643 57.804 56.100 0.103 0.000 0.974 96 R CB 0.519 30.968 30.300 0.249 0.000 0.871 96 R HN 0.351 8.500 8.270 -0.202 0.000 0.435 97 D N -1.293 119.072 120.400 -0.058 0.000 2.317 97 D HA 0.110 4.737 4.640 -0.022 0.000 0.234 97 D C -1.000 175.239 176.300 -0.103 0.000 1.112 97 D CA -0.385 53.579 54.000 -0.060 0.000 0.840 97 D CB 0.155 40.922 40.800 -0.056 0.000 1.078 97 D HN -0.302 7.990 8.370 -0.130 0.000 0.486 98 S N 2.537 118.199 115.700 -0.064 0.000 2.576 98 S HA -0.096 4.326 4.470 -0.081 0.000 0.272 98 S C -0.549 174.003 174.600 -0.080 0.000 1.352 98 S CA 0.621 58.781 58.200 -0.066 0.000 1.021 98 S CB 0.716 63.896 63.200 -0.033 0.000 0.887 98 S HN 0.380 8.668 8.310 -0.037 0.000 0.542 99 G N 0.420 109.170 108.800 -0.082 0.000 2.873 99 G HA2 -0.058 3.870 3.960 -0.053 0.000 0.507 99 G HA3 -0.058 3.853 3.960 -0.081 0.000 0.507 99 G C -1.218 173.622 174.900 -0.100 0.000 1.440 99 G CA -0.668 44.385 45.100 -0.078 0.000 1.016 99 G HN -0.216 8.030 8.290 -0.074 0.000 0.615 100 S N 0.257 115.923 115.700 -0.057 0.000 2.378 100 S HA -0.313 4.148 4.470 -0.015 0.000 0.229 100 S C 0.676 175.234 174.600 -0.071 0.000 1.052 100 S CA 2.299 60.478 58.200 -0.035 0.000 1.084 100 S CB 0.259 63.457 63.200 -0.004 0.000 0.950 100 S HN 0.018 8.305 8.310 -0.038 0.000 0.440 101 D N 2.270 122.624 120.400 -0.077 0.000 2.558 101 D HA 0.078 4.676 4.640 -0.070 0.000 0.221 101 D C -1.236 174.993 176.300 -0.117 0.000 1.143 101 D CA -0.573 53.372 54.000 -0.092 0.000 1.010 101 D CB -0.748 39.997 40.800 -0.091 0.000 1.068 101 D HN 0.018 8.349 8.370 -0.066 0.000 0.511 102 K N 0.998 121.277 120.400 -0.201 0.000 2.443 102 K HA 0.228 4.498 4.320 -0.082 0.000 0.251 102 K C -1.757 174.623 176.600 -0.366 0.000 0.972 102 K CA -2.513 53.627 56.287 -0.243 0.000 0.833 102 K CB 3.181 35.475 32.500 -0.344 0.000 1.317 102 K HN -0.427 7.609 8.250 -0.303 0.032 0.441 103 L N 1.829 122.823 121.223 -0.381 0.000 2.410 103 L HA -0.047 3.506 4.340 -1.310 0.000 0.273 103 L C -0.177 176.009 176.870 -1.140 0.000 1.152 103 L CA -0.118 54.174 54.840 -0.914 0.000 0.855 103 L CB 0.004 41.600 42.059 -0.771 0.000 1.129 103 L HN 0.175 8.248 8.230 -0.262 0.000 0.463 104 Y N 6.058 125.771 120.300 -0.979 0.000 2.454 104 Y HA 0.016 4.066 4.550 -0.833 0.000 0.345 104 Y C -0.476 174.891 175.900 -0.888 0.000 0.970 104 Y CA -1.122 56.399 58.100 -0.966 0.000 1.204 104 Y CB -0.061 37.751 38.460 -1.080 0.000 1.122 104 Y HN 0.738 8.442 8.280 -0.961 0.000 0.514 105 Y N 4.412 124.278 120.300 -0.723 0.000 2.436 105 Y HA 0.116 4.326 4.550 -0.567 0.000 0.343 105 Y C -0.407 175.008 175.900 -0.808 0.000 1.008 105 Y CA -1.667 55.859 58.100 -0.957 0.000 1.241 105 Y CB -0.418 36.971 38.460 -1.786 0.000 1.153 105 Y HN 0.570 8.241 8.280 -1.015 0.000 0.521 106 V N 4.527 124.442 119.914 0.002 0.000 2.785 106 V HA 0.073 4.470 4.120 0.262 -0.119 0.300 106 V C -0.345 175.996 176.094 0.412 0.000 1.062 106 V CA -1.049 61.408 62.300 0.261 0.000 1.029 106 V CB 1.517 33.567 31.823 0.377 0.000 1.024 106 V HN 0.345 8.597 8.190 0.104 0.000 0.477 107 T N 5.505 120.308 114.554 0.415 0.000 2.812 107 T HA -0.149 4.688 4.350 0.441 -0.222 0.264 107 T C 1.166 175.990 174.700 0.207 0.000 1.042 107 T CA 1.486 63.788 62.100 0.336 0.000 1.140 107 T CB 0.462 69.461 68.868 0.218 0.000 0.870 107 T HN 0.865 9.211 8.240 0.346 0.102 0.445 108 T N 0.281 114.938 114.554 0.170 0.000 3.622 108 T HA -0.357 4.048 4.350 0.092 0.000 0.380 108 T C -0.827 173.923 174.700 0.082 0.000 0.764 108 T CA 1.165 63.332 62.100 0.113 0.000 1.908 108 T CB -0.479 68.457 68.868 0.114 0.000 1.771 108 T HN 0.058 8.407 8.240 0.183 0.000 0.706 109 K N -0.696 119.748 120.400 0.075 0.000 5.230 109 K HA -0.452 3.895 4.320 0.044 0.000 0.331 109 K C -1.275 175.351 176.600 0.043 0.000 0.863 109 K CA 1.525 57.841 56.287 0.048 0.000 1.030 109 K CB -0.839 31.682 32.500 0.034 0.000 1.845 109 K HN -0.052 8.251 8.250 0.085 -0.001 0.404 110 D N 0.401 120.826 120.400 0.041 0.000 2.926 110 D HA 0.008 4.658 4.640 0.017 0.000 0.272 110 D C -2.269 174.035 176.300 0.007 0.000 1.172 110 D CA -0.406 53.611 54.000 0.028 0.000 0.731 110 D CB 2.686 43.514 40.800 0.045 0.000 1.282 110 D HN -0.408 7.987 8.370 0.041 0.000 0.430 111 K N -0.554 119.839 120.400 -0.010 0.000 2.457 111 K HA -0.208 4.079 4.320 -0.054 0.000 0.269 111 K C -1.040 175.507 176.600 -0.087 0.000 0.969 111 K CA 1.151 57.412 56.287 -0.044 0.000 0.921 111 K CB 0.385 32.864 32.500 -0.034 0.000 0.940 111 K HN 0.069 8.317 8.250 -0.004 0.000 0.517 112 D N -1.490 118.805 120.400 -0.174 0.000 2.710 112 D HA 0.039 4.482 4.640 -0.328 0.000 0.276 112 D C -0.813 175.289 176.300 -0.330 0.000 1.267 112 D CA -0.653 53.108 54.000 -0.399 0.000 0.772 112 D CB 1.971 42.343 40.800 -0.713 0.000 1.299 112 D HN -0.103 8.182 8.370 -0.143 0.000 0.421 113 L N 0.638 121.621 121.223 -0.399 0.000 2.499 113 L HA -0.060 4.223 4.340 -0.095 0.000 0.281 113 L C -0.278 176.496 176.870 -0.161 0.000 1.234 113 L CA 0.861 55.597 54.840 -0.172 0.000 0.839 113 L CB 0.728 42.767 42.059 -0.034 0.000 1.104 113 L HN 0.117 7.956 8.230 -0.652 0.000 0.500 114 Q N 3.697 123.449 119.800 -0.079 0.000 2.259 114 Q HA 0.131 4.424 4.340 -0.078 0.000 0.246 114 Q C -0.340 175.638 176.000 -0.036 0.000 0.920 114 Q CA -0.389 55.378 55.803 -0.059 0.000 0.895 114 Q CB 0.977 29.693 28.738 -0.037 0.000 1.220 114 Q HN 0.018 8.259 8.270 -0.050 0.000 0.439 115 S N 2.397 118.079 115.700 -0.031 0.000 2.343 115 S HA -0.169 4.297 4.470 -0.006 0.000 0.219 115 S C 0.654 175.253 174.600 -0.001 0.000 1.033 115 S CA 1.104 59.297 58.200 -0.011 0.000 1.014 115 S CB -0.241 62.954 63.200 -0.008 0.000 0.915 115 S HN 0.323 8.611 8.310 -0.037 0.000 0.435 116 G N 4.491 113.288 108.800 -0.004 0.000 2.249 116 G HA2 -0.146 3.815 3.960 0.002 0.000 0.281 116 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.281 116 G C -1.485 173.417 174.900 0.004 0.000 0.862 116 G CA -1.114 43.986 45.100 0.000 0.000 1.237 116 G HN -0.004 8.280 8.290 -0.009 0.000 0.340 117 P HA -0.053 4.376 4.420 0.015 0.000 0.217 117 P C -0.435 176.871 177.300 0.010 0.000 1.154 117 P CA -0.195 62.913 63.100 0.013 0.000 0.841 117 P CB 0.490 32.199 31.700 0.016 0.000 0.788 118 S N -2.105 113.600 115.700 0.008 0.000 3.098 118 S HA -0.113 4.360 4.470 0.006 0.000 0.805 118 S C -0.116 174.489 174.600 0.008 0.000 0.883 118 S CA 0.206 58.410 58.200 0.007 0.000 1.384 118 S CB 0.366 63.569 63.200 0.005 0.000 1.040 118 S HN -0.197 8.118 8.310 0.008 0.000 0.525 119 S N 4.156 119.860 115.700 0.007 0.000 2.438 119 S HA 0.020 4.495 4.470 0.008 0.000 0.220 119 S C 0.669 175.272 174.600 0.005 0.000 1.045 119 S CA 0.084 58.288 58.200 0.007 0.000 0.940 119 S CB 0.074 63.277 63.200 0.006 0.000 0.863 119 S HN 0.121 8.435 8.310 0.006 0.000 0.539 120 G N 0.000 108.803 108.800 0.005 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 120 G CA 0.000 45.102 45.100 0.004 0.000 0.502 120 G HN 0.000 8.293 8.290 0.005 0.000 0.925