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 2aby_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKGLEIAFQ TINGLDESLV QALAGVTASD FPDLDIKYNI FLVDLYGQKY DATA SEQUENCE FRILFQSKKL SELHPEERKK VREKFDENSR MQYSELMTKY HDLKKQGKIK DATA SEQUENCE DRPVKEVHEE YDLWEDPIWQ YI 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 4.578 4.480 0.163 0.000 0.227 1 M C 0.000 176.387 176.300 0.145 0.000 1.140 1 M CA 0.000 55.375 55.300 0.125 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 Q N 1.408 121.345 119.800 0.228 0.000 2.647 2 Q HA 0.239 4.688 4.340 0.182 0.000 0.283 2 Q C -2.297 173.906 176.000 0.338 0.000 0.943 2 Q CA 0.198 56.134 55.803 0.222 0.000 0.813 2 Q CB 2.597 31.432 28.738 0.162 0.000 1.477 2 Q HN 0.177 8.632 8.270 0.308 0.000 0.393 3 K N -2.207 118.362 120.400 0.282 0.000 2.886 3 K HA 0.058 4.558 4.320 0.301 0.000 0.291 3 K C -1.557 175.136 176.600 0.154 0.000 1.057 3 K CA -0.378 56.094 56.287 0.308 0.000 0.797 3 K CB 1.098 33.942 32.500 0.574 0.000 1.490 3 K HN -0.141 8.228 8.250 0.199 0.000 0.365 4 G N -2.536 106.328 108.800 0.106 0.000 2.136 4 G HA2 -0.408 3.589 3.960 0.062 0.000 0.242 4 G HA3 -0.408 3.598 3.960 0.076 0.000 0.242 4 G C -1.739 173.159 174.900 -0.003 0.000 0.989 4 G CA 0.570 45.704 45.100 0.057 0.000 0.682 4 G HN -0.007 8.362 8.290 0.131 0.000 0.522 5 L N -2.459 118.706 121.223 -0.096 0.000 2.376 5 L HA 0.405 4.707 4.340 -0.064 0.000 0.258 5 L C -1.763 174.938 176.870 -0.282 0.000 1.013 5 L CA -1.398 53.366 54.840 -0.126 0.000 0.822 5 L CB 2.913 44.927 42.059 -0.075 0.000 1.388 5 L HN -0.566 7.531 8.230 -0.151 0.042 0.413 6 E N 0.806 120.897 120.200 -0.182 0.000 2.134 6 E HA 0.495 4.847 4.350 -0.260 -0.158 0.278 6 E C -0.881 175.587 176.600 -0.220 0.000 0.959 6 E CA -0.441 55.870 56.400 -0.148 0.000 0.783 6 E CB 0.741 30.525 29.700 0.140 0.000 1.095 6 E HN 0.225 8.516 8.360 -0.116 0.000 0.399 7 I N -1.497 118.943 120.570 -0.217 0.000 2.802 7 I HA 0.490 4.474 4.170 -0.310 0.000 0.298 7 I C -2.467 173.612 176.117 -0.062 0.000 1.176 7 I CA -2.123 59.019 61.300 -0.264 0.000 1.025 7 I CB 3.645 41.354 38.000 -0.485 0.000 1.243 7 I HN 0.428 8.500 8.210 -0.231 0.000 0.424 8 A N 2.458 125.238 122.820 -0.067 0.000 2.401 8 A HA 0.442 5.036 4.320 0.257 -0.120 0.310 8 A C -2.337 175.385 177.584 0.231 0.000 1.075 8 A CA -1.474 50.667 52.037 0.172 0.000 0.746 8 A CB 3.278 22.461 19.000 0.305 0.000 1.277 8 A HN 0.107 8.149 8.150 -0.180 0.000 0.425 9 F N 1.157 121.162 119.950 0.092 0.000 2.520 9 F HA 0.360 5.010 4.527 0.205 0.000 0.322 9 F C -2.171 173.707 175.800 0.129 0.000 1.103 9 F CA -1.865 56.221 58.000 0.143 0.000 0.926 9 F CB 4.624 43.715 39.000 0.152 0.000 1.154 9 F HN 0.047 8.545 8.300 0.331 0.000 0.453 10 Q N 6.927 126.481 119.800 -0.410 0.000 2.266 10 Q HA 0.371 4.647 4.340 -0.107 0.000 0.261 10 Q C -1.544 174.161 176.000 -0.491 0.000 0.985 10 Q CA -1.465 54.163 55.803 -0.293 0.000 0.873 10 Q CB 3.050 31.703 28.738 -0.142 0.000 1.306 10 Q HN 0.313 8.217 8.270 -0.610 0.000 0.447 11 T N 5.326 119.768 114.554 -0.187 0.000 3.293 11 T HA 0.395 4.770 4.350 -0.201 -0.146 0.320 11 T C -1.599 173.136 174.700 0.058 0.000 0.995 11 T CA -0.811 61.217 62.100 -0.120 0.000 1.041 11 T CB 1.726 70.544 68.868 -0.083 0.000 1.058 11 T HN 0.575 8.788 8.240 -0.045 0.000 0.453 12 I N 2.314 122.896 120.570 0.020 0.000 4.456 12 I HA 0.435 4.768 4.170 0.273 0.000 0.329 12 I C -1.088 175.087 176.117 0.096 0.000 1.313 12 I CA -1.621 59.743 61.300 0.107 0.000 1.205 12 I CB 1.284 39.252 38.000 -0.053 0.000 1.179 12 I HN 0.163 8.381 8.210 -0.046 -0.036 0.419 13 N N -1.025 117.693 118.700 0.031 0.000 3.386 13 N HA -0.043 4.714 4.740 0.029 0.000 0.305 13 N C -0.699 174.819 175.510 0.014 0.000 1.380 13 N CA 0.334 53.401 53.050 0.028 0.000 0.832 13 N CB 1.270 39.781 38.487 0.039 0.000 1.714 13 N HN -0.752 7.628 8.380 -0.001 0.000 0.419 14 G N -0.369 108.446 108.800 0.026 0.000 2.212 14 G HA2 -0.296 3.691 3.960 0.045 0.000 0.255 14 G HA3 -0.296 3.686 3.960 0.038 0.000 0.255 14 G C -0.271 174.663 174.900 0.058 0.000 1.062 14 G CA 0.472 45.596 45.100 0.041 0.000 0.815 14 G HN 0.421 8.728 8.290 0.029 0.000 0.497 15 L N -5.673 115.578 121.223 0.046 0.000 3.976 15 L HA -0.419 3.937 4.340 0.026 0.000 0.418 15 L C 0.845 177.731 176.870 0.027 0.000 1.177 15 L CA 0.083 54.958 54.840 0.058 0.000 0.968 15 L CB -3.020 39.129 42.059 0.149 0.000 1.933 15 L HN -0.065 8.184 8.230 0.031 0.000 0.976 16 D N -1.145 119.255 120.400 -0.001 0.000 2.218 16 D HA -0.310 4.345 4.640 0.026 0.000 0.204 16 D C 1.461 177.736 176.300 -0.042 0.000 0.976 16 D CA 2.924 56.924 54.000 -0.000 0.000 0.853 16 D CB -0.018 40.777 40.800 -0.009 0.000 0.939 16 D HN -0.121 8.214 8.370 -0.004 0.032 0.481 17 E N -0.895 119.242 120.200 -0.106 0.000 2.187 17 E HA -0.391 3.843 4.350 -0.194 0.000 0.199 17 E C 2.017 178.526 176.600 -0.151 0.000 1.004 17 E CA 2.951 59.253 56.400 -0.164 0.000 0.813 17 E CB -1.079 28.501 29.700 -0.200 0.000 0.736 17 E HN 0.501 8.768 8.360 -0.103 0.032 0.468 18 S N 0.240 115.858 115.700 -0.137 0.000 2.368 18 S HA -0.306 3.992 4.470 -0.287 0.000 0.225 18 S C 1.874 176.298 174.600 -0.294 0.000 1.030 18 S CA 4.045 62.110 58.200 -0.225 0.000 0.999 18 S CB -0.028 63.090 63.200 -0.138 0.000 0.844 18 S HN -0.569 7.669 8.310 -0.085 0.021 0.459 19 L N 2.168 123.275 121.223 -0.193 0.000 2.056 19 L HA -0.307 3.894 4.340 -0.232 0.000 0.207 19 L C 1.442 178.242 176.870 -0.116 0.000 1.078 19 L CA 2.916 57.661 54.840 -0.159 0.000 0.749 19 L CB -0.271 41.764 42.059 -0.040 0.000 0.901 19 L HN -0.498 7.564 8.230 -0.138 0.086 0.433 20 V N -0.426 119.467 119.914 -0.034 0.000 2.261 20 V HA -0.553 3.602 4.120 0.058 0.000 0.246 20 V C 2.600 178.653 176.094 -0.068 0.000 1.047 20 V CA 4.438 66.741 62.300 0.004 0.000 1.015 20 V CB -0.952 30.888 31.823 0.029 0.000 0.642 20 V HN 0.055 8.234 8.190 -0.019 0.000 0.446 21 Q N -1.581 118.131 119.800 -0.146 0.000 2.079 21 Q HA -0.312 3.987 4.340 -0.067 0.000 0.200 21 Q C 2.841 178.700 176.000 -0.235 0.000 0.974 21 Q CA 2.800 58.502 55.803 -0.169 0.000 0.840 21 Q CB -0.494 28.108 28.738 -0.226 0.000 0.898 21 Q HN -0.113 8.055 8.270 -0.171 0.000 0.430 22 A N 0.023 122.588 122.820 -0.424 0.000 1.858 22 A HA -0.298 3.844 4.320 -0.297 0.000 0.216 22 A C 1.803 179.314 177.584 -0.122 0.000 1.190 22 A CA 3.365 55.191 52.037 -0.352 0.000 0.617 22 A CB -0.461 18.294 19.000 -0.407 0.000 0.827 22 A HN 0.348 8.118 8.150 -0.450 0.109 0.443 23 L N -3.148 117.980 121.223 -0.159 0.000 2.131 23 L HA -0.301 3.947 4.340 -0.153 0.000 0.210 23 L C 1.852 178.602 176.870 -0.200 0.000 1.092 23 L CA 3.349 58.087 54.840 -0.170 0.000 0.759 23 L CB -0.942 40.994 42.059 -0.204 0.000 0.903 23 L HN 0.320 8.320 8.230 -0.185 0.119 0.435 24 A N -1.146 121.593 122.820 -0.135 0.000 1.969 24 A HA -0.182 3.947 4.320 -0.318 0.000 0.218 24 A C 2.265 179.795 177.584 -0.089 0.000 1.169 24 A CA 3.098 55.069 52.037 -0.109 0.000 0.635 24 A CB -1.076 18.001 19.000 0.127 0.000 0.810 24 A HN 0.070 8.062 8.150 -0.101 0.097 0.445 25 G N -1.247 107.543 108.800 -0.017 0.000 2.394 25 G HA2 -0.232 3.753 3.960 0.042 0.000 0.215 25 G HA3 -0.232 3.791 3.960 0.105 0.000 0.215 25 G C 1.066 175.963 174.900 -0.005 0.000 1.165 25 G CA 1.595 46.715 45.100 0.034 0.000 0.784 25 G HN -0.257 7.911 8.290 -0.015 0.112 0.535 26 V N 1.939 121.838 119.914 -0.025 0.000 2.358 26 V HA -0.461 3.661 4.120 0.003 0.000 0.246 26 V C 1.346 177.397 176.094 -0.072 0.000 1.047 26 V CA 3.242 65.525 62.300 -0.030 0.000 1.035 26 V CB 0.085 31.891 31.823 -0.029 0.000 0.658 26 V HN 0.019 8.193 8.190 -0.025 0.000 0.452 27 T N 0.349 114.780 114.554 -0.205 0.000 2.777 27 T HA -0.342 3.858 4.350 -0.251 0.000 0.266 27 T C 1.648 176.186 174.700 -0.271 0.000 1.040 27 T CA 4.187 66.070 62.100 -0.361 0.000 1.141 27 T CB -0.306 68.117 68.868 -0.742 0.000 0.868 27 T HN -0.247 7.853 8.240 -0.234 0.000 0.444 28 A N -0.154 122.523 122.820 -0.239 0.000 1.930 28 A HA -0.194 4.065 4.320 -0.100 0.000 0.217 28 A C 2.425 180.030 177.584 0.034 0.000 1.175 28 A CA 2.837 54.824 52.037 -0.084 0.000 0.627 28 A CB -0.912 18.085 19.000 -0.005 0.000 0.815 28 A HN -0.277 7.717 8.150 -0.260 0.000 0.443 29 S N -1.733 113.982 115.700 0.026 0.000 2.414 29 S HA -0.151 4.348 4.470 0.048 0.000 0.227 29 S C 1.516 176.159 174.600 0.072 0.000 1.022 29 S CA 2.601 60.828 58.200 0.046 0.000 0.958 29 S CB 0.036 63.253 63.200 0.028 0.000 0.797 29 S HN -0.214 8.093 8.310 -0.006 0.000 0.493 30 D N 1.563 122.031 120.400 0.113 0.000 2.269 30 D HA -0.077 4.608 4.640 0.075 0.000 0.208 30 D C 0.525 176.951 176.300 0.210 0.000 0.963 30 D CA 1.807 55.904 54.000 0.162 0.000 0.864 30 D CB 0.745 41.677 40.800 0.220 0.000 0.936 30 D HN -0.203 8.037 8.370 0.087 0.183 0.505 31 F N -1.592 118.330 119.950 -0.046 0.000 2.366 31 F HA 0.366 4.887 4.527 -0.009 0.000 0.328 31 F C -1.246 174.552 175.800 -0.004 0.000 1.180 31 F CA -3.989 53.997 58.000 -0.023 0.000 1.232 31 F CB -0.665 38.312 39.000 -0.037 0.000 1.513 31 F HN -0.555 7.810 8.300 0.344 0.141 0.540 32 P HA -0.025 4.439 4.420 0.073 0.000 0.226 32 P C -0.277 177.057 177.300 0.056 0.000 1.153 32 P CA 1.351 64.486 63.100 0.058 0.000 0.777 32 P CB 0.078 31.790 31.700 0.019 0.000 0.794 33 D N -2.767 117.659 120.400 0.044 0.000 2.350 33 D HA -0.135 4.523 4.640 0.031 0.000 0.216 33 D C -0.052 176.304 176.300 0.093 0.000 0.968 33 D CA 1.075 55.103 54.000 0.047 0.000 0.894 33 D CB -0.269 40.540 40.800 0.015 0.000 0.909 33 D HN 0.065 8.394 8.370 0.015 0.050 0.520 34 L N -5.781 115.524 121.223 0.137 0.000 4.429 34 L HA -0.381 4.057 4.340 0.164 0.000 0.422 34 L C -1.072 175.900 176.870 0.170 0.000 1.149 34 L CA 0.243 55.172 54.840 0.147 0.000 0.972 34 L CB -2.057 40.065 42.059 0.105 0.000 2.059 34 L HN -0.663 7.593 8.230 0.154 0.066 0.870 35 D N -2.875 117.650 120.400 0.208 0.000 2.363 35 D HA -0.179 4.558 4.640 0.162 0.000 0.220 35 D C 0.117 176.581 176.300 0.272 0.000 0.994 35 D CA 0.748 54.877 54.000 0.214 0.000 0.890 35 D CB 0.212 41.135 40.800 0.204 0.000 0.906 35 D HN -0.365 8.078 8.370 0.220 0.059 0.530 36 I N -0.649 120.101 120.570 0.299 0.000 2.505 36 I HA -0.205 4.168 4.170 0.338 0.000 0.287 36 I C -0.861 175.445 176.117 0.314 0.000 1.104 36 I CA 0.894 62.354 61.300 0.266 0.000 1.387 36 I CB 0.242 38.240 38.000 -0.004 0.000 1.404 36 I HN -0.270 8.050 8.210 0.300 0.070 0.528 37 K N 10.725 131.338 120.400 0.356 0.000 2.457 37 K HA 0.295 4.766 4.320 0.252 0.000 0.226 37 K C -1.271 175.576 176.600 0.413 0.000 1.114 37 K CA -2.440 54.026 56.287 0.298 0.000 1.089 37 K CB -2.122 30.486 32.500 0.180 0.000 1.739 37 K HN 0.311 8.792 8.250 0.385 0.000 0.473 38 Y N 0.161 120.589 120.300 0.214 0.000 2.686 38 Y HA 0.917 5.803 4.550 0.283 -0.165 0.330 38 Y C -1.542 174.438 175.900 0.133 0.000 1.082 38 Y CA -2.718 55.513 58.100 0.218 0.000 1.158 38 Y CB 2.828 41.372 38.460 0.140 0.000 1.333 38 Y HN -0.695 7.971 8.280 0.644 0.000 0.519 39 N N -2.549 115.950 118.700 -0.335 0.000 3.545 39 N HA 0.322 4.577 4.740 -0.807 0.000 0.227 39 N C -2.347 173.035 175.510 -0.213 0.000 1.380 39 N CA 0.843 53.652 53.050 -0.402 0.000 0.892 39 N CB 4.203 42.647 38.487 -0.072 0.000 1.441 39 N HN 0.183 8.580 8.380 0.028 0.000 0.497 40 I N -2.429 118.030 120.570 -0.185 0.000 2.466 40 I HA 0.527 4.413 4.170 -0.472 0.000 0.289 40 I C -1.592 174.469 176.117 -0.093 0.000 1.026 40 I CA -0.916 60.246 61.300 -0.230 0.000 1.078 40 I CB 1.406 39.353 38.000 -0.088 0.000 1.249 40 I HN 0.391 8.503 8.210 -0.164 0.000 0.429 41 F N 2.479 122.458 119.950 0.048 0.000 2.563 41 F HA 0.626 5.313 4.527 -0.015 -0.169 0.316 41 F C -2.866 172.908 175.800 -0.044 0.000 1.076 41 F CA -2.724 55.272 58.000 -0.006 0.000 0.921 41 F CB 3.220 42.197 39.000 -0.038 0.000 1.209 41 F HN 0.631 8.198 8.300 -1.222 0.000 0.462 42 L N 2.523 123.756 121.223 0.017 0.000 2.296 42 L HA 0.601 4.677 4.340 -0.440 0.000 0.286 42 L C -1.722 175.014 176.870 -0.222 0.000 1.023 42 L CA -1.752 52.895 54.840 -0.321 0.000 0.812 42 L CB 3.167 44.870 42.059 -0.593 0.000 1.223 42 L HN 0.747 8.905 8.230 0.051 0.102 0.421 43 V N 2.915 122.706 119.914 -0.206 0.000 2.483 43 V HA 0.482 4.486 4.120 -0.193 0.000 0.295 43 V C -2.241 173.699 176.094 -0.258 0.000 1.035 43 V CA -3.141 59.058 62.300 -0.167 0.000 0.896 43 V CB 2.558 34.367 31.823 -0.024 0.000 0.986 43 V HN 0.887 8.941 8.190 -0.227 0.000 0.447 44 D N 5.358 125.605 120.400 -0.254 0.000 2.421 44 D HA 0.292 4.874 4.640 -0.320 -0.134 0.254 44 D C -1.649 174.512 176.300 -0.232 0.000 1.238 44 D CA -1.246 52.597 54.000 -0.262 0.000 0.919 44 D CB 1.145 41.811 40.800 -0.223 0.000 1.152 44 D HN -0.188 8.033 8.370 -0.248 0.000 0.552 45 L N 1.954 123.037 121.223 -0.234 0.000 2.540 45 L HA 0.309 4.476 4.340 -0.289 0.000 0.256 45 L C -0.794 176.003 176.870 -0.122 0.000 1.001 45 L CA -0.374 54.304 54.840 -0.269 0.000 0.843 45 L CB 4.067 45.911 42.059 -0.358 0.000 1.436 45 L HN 0.299 8.358 8.230 -0.284 0.000 0.410 46 Y N 0.740 121.002 120.300 -0.063 0.000 3.929 46 Y HA -0.268 4.275 4.550 -0.010 0.000 0.225 46 Y C -0.042 175.835 175.900 -0.039 0.000 1.200 46 Y CA 0.942 59.026 58.100 -0.025 0.000 1.791 46 Y CB -2.454 36.020 38.460 0.023 0.000 1.561 46 Y HN 0.498 8.467 8.280 -0.519 0.000 0.657 47 G N -5.057 103.751 108.800 0.012 0.000 2.175 47 G HA2 -0.400 3.542 3.960 -0.031 0.000 0.265 47 G HA3 -0.400 3.577 3.960 0.028 0.000 0.265 47 G C -1.271 173.614 174.900 -0.024 0.000 0.979 47 G CA -0.036 45.062 45.100 -0.003 0.000 0.663 47 G HN 0.022 8.258 8.290 -0.056 0.020 0.533 48 Q N 0.325 120.073 119.800 -0.087 0.000 2.323 48 Q HA 0.283 4.556 4.340 -0.112 0.000 0.271 48 Q C -1.524 174.126 176.000 -0.583 0.000 1.048 48 Q CA -1.556 54.111 55.803 -0.226 0.000 0.792 48 Q CB 3.103 31.784 28.738 -0.094 0.000 1.280 48 Q HN -0.335 7.691 8.270 -0.068 0.203 0.441 49 K N 1.789 121.905 120.400 -0.474 0.000 2.206 49 K HA 0.669 4.819 4.320 -0.541 -0.155 0.264 49 K C -1.372 175.018 176.600 -0.349 0.000 0.967 49 K CA -1.236 54.772 56.287 -0.465 0.000 0.844 49 K CB 1.439 33.790 32.500 -0.249 0.000 1.099 49 K HN 0.205 8.312 8.250 -0.237 0.000 0.441 50 Y N 1.243 121.499 120.300 -0.072 0.000 2.536 50 Y HA 0.200 4.813 4.550 0.104 0.000 0.347 50 Y C -1.989 173.837 175.900 -0.122 0.000 1.000 50 Y CA -2.455 55.646 58.100 0.001 0.000 1.051 50 Y CB 2.556 41.054 38.460 0.063 0.000 1.259 50 Y HN 0.735 8.701 8.280 -0.362 0.097 0.468 51 F N 0.563 120.611 119.950 0.164 0.000 2.420 51 F HA 0.341 4.897 4.527 0.048 0.000 0.342 51 F C -0.696 175.104 175.800 -0.001 0.000 1.113 51 F CA -0.336 57.694 58.000 0.051 0.000 1.059 51 F CB 1.689 40.695 39.000 0.011 0.000 1.128 51 F HN 0.275 8.899 8.300 0.540 0.000 0.475 52 R N 1.440 121.962 120.500 0.037 0.000 2.628 52 R HA 0.718 5.188 4.340 0.003 -0.128 0.288 52 R C -1.840 174.118 176.300 -0.569 0.000 0.980 52 R CA -1.908 54.132 56.100 -0.099 0.000 0.891 52 R CB 3.428 33.805 30.300 0.129 0.000 1.188 52 R HN 0.542 8.793 8.270 -0.032 0.000 0.450 53 I N -0.549 119.856 120.570 -0.275 0.000 2.509 53 I HA 0.672 4.565 4.170 -0.650 -0.113 0.293 53 I C -2.556 173.569 176.117 0.013 0.000 1.020 53 I CA -1.674 59.467 61.300 -0.265 0.000 1.088 53 I CB 3.587 41.612 38.000 0.042 0.000 1.267 53 I HN 0.716 8.904 8.210 -0.037 0.000 0.430 54 L N 5.709 126.995 121.223 0.105 0.000 2.333 54 L HA 0.428 5.023 4.340 0.425 0.000 0.280 54 L C -2.587 174.538 176.870 0.424 0.000 1.004 54 L CA -1.288 53.778 54.840 0.376 0.000 0.820 54 L CB 3.485 45.838 42.059 0.491 0.000 1.247 54 L HN 0.369 8.573 8.230 -0.043 0.000 0.416 55 F N 7.573 127.665 119.950 0.237 0.000 2.477 55 F HA 0.493 5.176 4.527 0.260 0.000 0.335 55 F C -3.094 172.807 175.800 0.169 0.000 1.130 55 F CA -2.895 55.217 58.000 0.186 0.000 0.948 55 F CB 2.871 41.903 39.000 0.054 0.000 1.154 55 F HN 0.556 9.122 8.300 0.443 0.000 0.439 56 Q N 6.806 126.601 119.800 -0.009 0.000 2.423 56 Q HA 0.507 4.602 4.340 -0.408 0.000 0.278 56 Q C -1.614 174.288 176.000 -0.162 0.000 1.097 56 Q CA -1.837 53.843 55.803 -0.205 0.000 0.809 56 Q CB 4.962 33.721 28.738 0.034 0.000 1.391 56 Q HN 0.380 8.766 8.270 0.402 0.125 0.428 57 S N -0.480 115.117 115.700 -0.172 0.000 2.758 57 S HA 0.157 4.690 4.470 0.104 0.000 0.292 57 S C -0.242 174.392 174.600 0.057 0.000 1.131 57 S CA -1.091 57.108 58.200 -0.001 0.000 0.997 57 S CB 1.277 64.472 63.200 -0.008 0.000 1.111 57 S HN 0.259 8.449 8.310 -0.199 0.000 0.552 58 K N 1.158 121.615 120.400 0.094 0.000 2.190 58 K HA -0.026 4.336 4.320 0.070 0.000 0.202 58 K C 1.481 178.120 176.600 0.066 0.000 1.045 58 K CA 0.973 57.309 56.287 0.081 0.000 0.976 58 K CB 0.244 32.800 32.500 0.094 0.000 0.849 58 K HN 0.101 8.546 8.250 0.126 -0.120 0.468 59 K N -1.820 118.624 120.400 0.073 0.000 2.525 59 K HA -0.101 4.255 4.320 0.060 0.000 0.192 59 K C -0.533 176.106 176.600 0.066 0.000 1.029 59 K CA -0.328 55.999 56.287 0.066 0.000 1.029 59 K CB -0.084 32.457 32.500 0.069 0.000 0.814 59 K HN 0.017 8.320 8.250 0.089 0.000 0.503 60 L N -4.126 117.129 121.223 0.055 0.000 2.706 60 L HA -0.126 4.408 4.340 0.049 -0.164 0.282 60 L C -0.183 176.719 176.870 0.055 0.000 1.219 60 L CA 0.801 55.668 54.840 0.046 0.000 0.935 60 L CB -0.446 41.626 42.059 0.021 0.000 1.204 60 L HN -0.760 7.421 8.230 0.052 0.081 0.491 61 S N 4.672 120.414 115.700 0.069 0.000 2.549 61 S HA 0.183 4.671 4.470 0.030 0.000 0.297 61 S C 0.572 175.172 174.600 0.001 0.000 1.115 61 S CA -0.643 57.582 58.200 0.042 0.000 1.059 61 S CB 2.569 65.815 63.200 0.076 0.000 1.046 61 S HN 0.012 8.376 8.310 0.089 0.000 0.506 62 E N 2.875 123.056 120.200 -0.031 0.000 2.208 62 E HA -0.093 4.256 4.350 -0.003 0.000 0.193 62 E C 0.203 176.752 176.600 -0.084 0.000 0.988 62 E CA 1.541 57.921 56.400 -0.034 0.000 0.828 62 E CB 0.229 29.915 29.700 -0.023 0.000 0.763 62 E HN 0.501 8.841 8.360 -0.033 0.000 0.478 63 L N -3.233 117.870 121.223 -0.201 0.000 2.744 63 L HA 0.088 4.326 4.340 -0.169 0.000 0.218 63 L C -0.601 176.104 176.870 -0.275 0.000 1.190 63 L CA -0.067 54.587 54.840 -0.310 0.000 0.869 63 L CB 0.570 42.321 42.059 -0.512 0.000 1.652 63 L HN -0.742 7.324 8.230 -0.229 0.026 0.519 64 H N -4.798 114.276 119.070 0.007 0.000 2.935 64 H HA -0.174 4.386 4.556 0.007 0.000 0.341 64 H C -1.311 174.019 175.328 0.003 0.000 1.161 64 H CA -0.327 55.725 56.048 0.006 0.000 1.135 64 H CB -1.527 28.240 29.762 0.009 0.000 1.605 64 H HN 0.208 8.363 8.280 -0.208 0.000 0.409 65 P HA -0.209 4.230 4.420 0.031 0.000 0.219 65 P C 1.078 178.407 177.300 0.048 0.000 1.150 65 P CA 1.725 64.852 63.100 0.046 0.000 0.814 65 P CB 0.387 32.102 31.700 0.026 0.000 0.787 66 E N -2.418 117.818 120.200 0.059 0.000 2.160 66 E HA -0.308 4.062 4.350 0.033 0.000 0.195 66 E C 2.145 178.769 176.600 0.041 0.000 0.991 66 E CA 3.200 59.626 56.400 0.042 0.000 0.810 66 E CB -0.319 29.403 29.700 0.038 0.000 0.742 66 E HN 0.628 9.010 8.360 0.075 0.023 0.466 67 E N -2.148 118.084 120.200 0.054 0.000 2.107 67 E HA -0.192 4.180 4.350 0.037 0.000 0.191 67 E C 2.351 178.976 176.600 0.041 0.000 0.982 67 E CA 2.231 58.659 56.400 0.047 0.000 0.809 67 E CB -0.639 29.095 29.700 0.058 0.000 0.756 67 E HN -0.643 7.737 8.360 0.079 0.027 0.459 68 R N -0.342 120.179 120.500 0.035 0.000 2.080 68 R HA -0.409 3.933 4.340 0.004 0.000 0.236 68 R C 2.391 178.710 176.300 0.031 0.000 1.137 68 R CA 4.049 60.158 56.100 0.016 0.000 0.943 68 R CB -0.249 30.050 30.300 -0.003 0.000 0.846 68 R HN -0.560 7.634 8.270 0.043 0.101 0.431 69 K N -2.549 117.871 120.400 0.033 0.000 2.097 69 K HA -0.373 3.975 4.320 0.046 0.000 0.205 69 K C 1.645 178.276 176.600 0.051 0.000 1.050 69 K CA 3.361 59.673 56.287 0.040 0.000 0.938 69 K CB -0.730 31.787 32.500 0.028 0.000 0.718 69 K HN -0.580 7.688 8.250 0.029 0.000 0.442 70 K N 1.169 121.597 120.400 0.046 0.000 2.009 70 K HA -0.272 4.276 4.320 0.040 -0.204 0.210 70 K C 2.578 179.223 176.600 0.075 0.000 1.049 70 K CA 3.072 59.389 56.287 0.049 0.000 0.929 70 K CB 0.069 32.593 32.500 0.041 0.000 0.714 70 K HN -0.701 7.497 8.250 0.041 0.076 0.440 71 V N -4.299 115.668 119.914 0.088 0.000 2.515 71 V HA -0.392 3.810 4.120 0.136 0.000 0.250 71 V C 1.886 178.125 176.094 0.243 0.000 1.058 71 V CA 3.488 65.868 62.300 0.133 0.000 1.064 71 V CB -0.494 31.381 31.823 0.087 0.000 0.675 71 V HN 0.063 8.294 8.190 0.069 0.000 0.461 72 R N 0.897 121.527 120.500 0.216 0.000 2.080 72 R HA -0.414 4.288 4.340 0.603 0.000 0.236 72 R C 2.308 178.744 176.300 0.227 0.000 1.137 72 R CA 4.190 60.494 56.100 0.341 0.000 0.943 72 R CB -0.264 30.146 30.300 0.182 0.000 0.846 72 R HN 0.058 8.307 8.270 0.132 0.100 0.431 73 E N -2.141 118.109 120.200 0.085 0.000 2.107 73 E HA -0.310 3.998 4.350 -0.070 0.000 0.191 73 E C 2.045 178.621 176.600 -0.039 0.000 0.982 73 E CA 2.566 58.958 56.400 -0.014 0.000 0.809 73 E CB -0.481 29.216 29.700 -0.005 0.000 0.756 73 E HN -0.063 8.350 8.360 0.088 0.000 0.459 74 K N 1.143 121.566 120.400 0.038 0.000 2.009 74 K HA -0.293 4.030 4.320 0.005 0.000 0.210 74 K C 2.126 178.744 176.600 0.029 0.000 1.049 74 K CA 2.344 58.655 56.287 0.040 0.000 0.929 74 K CB -0.344 32.207 32.500 0.084 0.000 0.714 74 K HN -0.289 8.007 8.250 0.078 0.000 0.440 75 F N -2.065 117.874 119.950 -0.017 0.000 2.234 75 F HA -0.194 4.290 4.527 -0.072 0.000 0.299 75 F C 1.490 177.240 175.800 -0.084 0.000 1.087 75 F CA 2.791 60.759 58.000 -0.053 0.000 1.340 75 F CB -0.177 38.807 39.000 -0.026 0.000 1.031 75 F HN 0.262 8.645 8.300 0.324 0.112 0.500 76 D N 1.506 121.224 120.400 -1.136 0.000 2.104 76 D HA -0.328 3.411 4.640 -1.502 0.000 0.194 76 D C 2.500 178.516 176.300 -0.474 0.000 0.994 76 D CA 3.693 57.079 54.000 -1.023 0.000 0.830 76 D CB -0.382 40.064 40.800 -0.589 0.000 0.959 76 D HN -0.281 7.592 8.370 -0.674 0.093 0.452 77 E N -1.344 118.684 120.200 -0.287 0.000 2.046 77 E HA -0.325 3.931 4.350 -0.156 0.000 0.190 77 E C 2.098 178.607 176.600 -0.152 0.000 0.982 77 E CA 2.583 58.881 56.400 -0.169 0.000 0.800 77 E CB -0.318 29.319 29.700 -0.106 0.000 0.756 77 E HN -0.219 7.985 8.360 -0.260 0.000 0.449 78 N N -1.489 117.126 118.700 -0.141 0.000 2.137 78 N HA -0.364 4.327 4.740 -0.081 0.000 0.190 78 N C 1.353 176.774 175.510 -0.148 0.000 1.017 78 N CA 2.925 55.910 53.050 -0.108 0.000 0.859 78 N CB 0.301 38.748 38.487 -0.066 0.000 1.002 78 N HN -0.179 8.118 8.380 -0.138 0.000 0.428 79 S N -1.353 114.213 115.700 -0.223 0.000 2.377 79 S HA -0.125 4.201 4.470 -0.241 0.000 0.223 79 S C 1.417 175.917 174.600 -0.167 0.000 1.030 79 S CA 2.481 60.526 58.200 -0.259 0.000 0.970 79 S CB 0.735 63.660 63.200 -0.460 0.000 0.830 79 S HN -0.097 8.033 8.310 -0.280 0.012 0.473 80 R N -0.236 120.174 120.500 -0.151 0.000 2.316 80 R HA -0.080 4.230 4.340 -0.050 0.000 0.202 80 R C 0.958 177.213 176.300 -0.075 0.000 1.029 80 R CA 0.433 56.481 56.100 -0.087 0.000 1.018 80 R CB -0.407 29.840 30.300 -0.090 0.000 0.888 80 R HN -0.471 7.611 8.270 -0.206 0.065 0.471 81 M N 0.436 119.983 119.600 -0.090 0.000 2.216 81 M HA -0.302 4.147 4.480 -0.050 0.000 0.328 81 M C -0.170 176.101 176.300 -0.049 0.000 1.062 81 M CA 1.041 56.302 55.300 -0.064 0.000 1.012 81 M CB 0.081 32.641 32.600 -0.067 0.000 1.622 81 M HN -0.449 7.583 8.290 -0.114 0.190 0.448 82 Q N 0.230 120.023 119.800 -0.012 0.000 2.469 82 Q HA -0.219 4.148 4.340 0.045 0.000 0.279 82 Q C 1.395 177.422 176.000 0.045 0.000 1.097 82 Q CA 0.872 56.695 55.803 0.032 0.000 0.951 82 Q CB 0.590 29.356 28.738 0.045 0.000 1.297 82 Q HN 0.049 8.312 8.270 -0.011 0.000 0.465 83 Y N 3.025 123.330 120.300 0.008 0.000 2.274 83 Y HA -0.411 4.148 4.550 0.016 0.000 0.290 83 Y C 1.769 177.686 175.900 0.028 0.000 1.145 83 Y CA 4.503 62.614 58.100 0.018 0.000 1.203 83 Y CB -0.224 38.247 38.460 0.018 0.000 0.984 83 Y HN 0.671 9.094 8.280 0.239 0.000 0.533 84 S N -1.367 114.452 115.700 0.198 0.000 2.359 84 S HA -0.385 4.175 4.470 0.150 0.000 0.223 84 S C 2.186 176.844 174.600 0.097 0.000 1.039 84 S CA 4.464 62.743 58.200 0.131 0.000 1.042 84 S CB -0.645 62.604 63.200 0.082 0.000 0.915 84 S HN 0.113 8.513 8.310 0.180 0.018 0.439 85 E N 1.389 121.625 120.200 0.060 0.000 2.107 85 E HA -0.127 4.249 4.350 0.043 0.000 0.191 85 E C 1.899 178.515 176.600 0.026 0.000 0.982 85 E CA 2.403 58.824 56.400 0.035 0.000 0.809 85 E CB -0.435 29.272 29.700 0.011 0.000 0.756 85 E HN -0.618 7.774 8.360 0.054 0.000 0.459 86 L N -0.708 120.507 121.223 -0.014 0.000 2.083 86 L HA -0.215 4.082 4.340 -0.071 0.000 0.209 86 L C 1.515 178.393 176.870 0.013 0.000 1.083 86 L CA 2.920 57.713 54.840 -0.078 0.000 0.752 86 L CB -0.572 41.331 42.059 -0.261 0.000 0.899 86 L HN 0.033 8.190 8.230 -0.016 0.063 0.433 87 M N -4.377 115.288 119.600 0.107 0.000 2.287 87 M HA -0.077 4.596 4.480 0.321 0.000 0.266 87 M C 1.759 178.203 176.300 0.240 0.000 1.079 87 M CA 1.477 56.930 55.300 0.255 0.000 1.146 87 M CB 0.326 33.124 32.600 0.330 0.000 1.374 87 M HN 0.248 8.486 8.290 0.109 0.117 0.435 88 T N 3.144 117.789 114.554 0.153 0.000 2.737 88 T HA -0.342 4.077 4.350 0.115 0.000 0.265 88 T C 1.479 176.238 174.700 0.098 0.000 1.038 88 T CA 5.195 67.362 62.100 0.111 0.000 1.144 88 T CB -0.598 68.313 68.868 0.071 0.000 0.866 88 T HN -0.052 8.198 8.240 0.131 0.069 0.434 89 K N -1.573 118.880 120.400 0.088 0.000 2.515 89 K HA -0.231 4.119 4.320 0.050 0.000 0.196 89 K C 0.057 176.724 176.600 0.112 0.000 1.038 89 K CA 1.028 57.357 56.287 0.070 0.000 0.967 89 K CB -0.169 32.356 32.500 0.041 0.000 0.780 89 K HN 0.148 8.333 8.250 0.080 0.114 0.483 90 Y N -3.890 116.412 120.300 0.003 0.000 2.353 90 Y HA -0.175 4.346 4.550 -0.049 0.000 0.294 90 Y C -0.137 175.746 175.900 -0.029 0.000 1.135 90 Y CA 1.912 59.994 58.100 -0.030 0.000 1.176 90 Y CB 1.405 39.837 38.460 -0.047 0.000 1.124 90 Y HN -0.899 7.305 8.280 0.222 0.209 0.537 91 H N -3.019 115.908 119.070 -0.239 0.000 2.337 91 H HA 0.087 4.325 4.556 -0.531 0.000 0.311 91 H C 2.511 177.750 175.328 -0.149 0.000 1.054 91 H CA 3.214 59.075 56.048 -0.312 0.000 1.385 91 H CB 1.717 31.374 29.762 -0.174 0.000 1.437 91 H HN 0.252 8.505 8.280 0.138 0.109 0.553 92 D N 1.579 122.032 120.400 0.088 0.000 2.271 92 D HA -0.220 4.437 4.640 0.028 0.000 0.207 92 D C 2.456 178.766 176.300 0.018 0.000 0.983 92 D CA 3.065 57.089 54.000 0.039 0.000 0.878 92 D CB -0.245 40.577 40.800 0.036 0.000 0.920 92 D HN -0.273 8.169 8.370 0.120 0.000 0.479 93 L N -1.414 119.813 121.223 0.006 0.000 2.549 93 L HA -0.248 4.095 4.340 0.006 0.000 0.229 93 L C 0.512 177.372 176.870 -0.016 0.000 1.158 93 L CA 1.177 56.014 54.840 -0.003 0.000 0.842 93 L CB -0.420 41.639 42.059 -0.001 0.000 0.952 93 L HN -0.507 7.669 8.230 0.006 0.058 0.452 94 K N -1.506 118.880 120.400 -0.022 0.000 2.360 94 K HA -0.260 4.184 4.320 -0.035 -0.144 0.201 94 K C 1.611 178.207 176.600 -0.007 0.000 1.046 94 K CA 2.103 58.379 56.287 -0.020 0.000 0.940 94 K CB -0.749 31.752 32.500 0.000 0.000 0.748 94 K HN 0.096 8.138 8.250 -0.015 0.199 0.465 95 K N -0.776 119.623 120.400 -0.002 0.000 2.000 95 K HA -0.239 4.080 4.320 -0.001 0.000 0.218 95 K C 1.686 178.286 176.600 -0.001 0.000 1.053 95 K CA 2.417 58.704 56.287 -0.001 0.000 0.946 95 K CB -0.136 32.364 32.500 0.001 0.000 0.723 95 K HN -0.556 7.636 8.250 -0.001 0.057 0.446 96 Q N -4.491 115.309 119.800 -0.000 0.000 2.404 96 Q HA 0.129 4.469 4.340 0.001 0.000 0.262 96 Q C 0.841 176.842 176.000 0.002 0.000 0.846 96 Q CA -0.006 55.797 55.803 0.001 0.000 0.978 96 Q CB 2.208 30.947 28.738 0.002 0.000 1.156 96 Q HN -0.233 8.037 8.270 0.000 0.000 0.548 97 G N 0.632 109.433 108.800 0.001 0.000 2.557 97 G HA2 0.329 4.294 3.960 0.008 0.000 0.292 97 G HA3 0.329 4.292 3.960 0.006 0.000 0.292 97 G C -2.571 172.326 174.900 -0.005 0.000 1.237 97 G CA -0.391 44.711 45.100 0.003 0.000 0.978 97 G HN -0.103 8.187 8.290 0.000 0.000 0.498 98 K N -3.203 117.197 120.400 -0.001 0.000 2.428 98 K HA 0.191 4.491 4.320 -0.033 0.000 0.279 98 K C -2.322 174.283 176.600 0.007 0.000 1.041 98 K CA -1.133 55.148 56.287 -0.009 0.000 0.887 98 K CB 2.578 35.078 32.500 0.001 0.000 1.535 98 K HN -0.186 8.070 8.250 0.009 0.000 0.417 99 I N -1.708 118.870 120.570 0.013 0.000 2.752 99 I HA 0.236 4.444 4.170 0.062 0.000 0.295 99 I C -1.772 174.381 176.117 0.060 0.000 1.219 99 I CA -1.061 60.275 61.300 0.060 0.000 1.030 99 I CB 2.865 40.949 38.000 0.139 0.000 1.259 99 I HN -0.009 8.198 8.210 -0.005 0.000 0.423 100 K N 5.370 125.815 120.400 0.075 0.000 2.328 100 K HA 0.271 4.625 4.320 0.055 0.000 0.246 100 K C -1.523 175.120 176.600 0.072 0.000 0.955 100 K CA -1.166 55.161 56.287 0.068 0.000 0.817 100 K CB 1.903 34.445 32.500 0.070 0.000 1.208 100 K HN 0.126 8.427 8.250 0.084 0.000 0.432 101 D N 0.726 121.159 120.400 0.056 0.000 2.460 101 D HA 0.092 4.760 4.640 0.047 0.000 0.268 101 D C -0.511 175.811 176.300 0.035 0.000 1.153 101 D CA -0.828 53.199 54.000 0.046 0.000 0.929 101 D CB -0.744 40.080 40.800 0.041 0.000 1.015 101 D HN 0.076 8.475 8.370 0.049 0.000 0.502 102 R N 2.633 123.150 120.500 0.029 0.000 2.707 102 R HA 0.122 4.474 4.340 0.020 0.000 0.270 102 R C -1.350 174.959 176.300 0.015 0.000 1.083 102 R CA -1.105 55.004 56.100 0.014 0.000 1.182 102 R CB 0.059 30.351 30.300 -0.013 0.000 1.084 102 R HN -0.001 8.290 8.270 0.036 0.000 0.528 103 P HA 0.051 4.493 4.420 0.036 0.000 0.271 103 P C -1.012 176.308 177.300 0.034 0.000 1.216 103 P CA -0.490 62.627 63.100 0.028 0.000 0.776 103 P CB 0.732 32.446 31.700 0.023 0.000 0.881 104 V N 2.974 122.923 119.914 0.058 0.000 2.583 104 V HA 0.093 4.459 4.120 0.073 -0.203 0.287 104 V C -0.210 175.924 176.094 0.067 0.000 1.051 104 V CA -0.875 61.473 62.300 0.080 0.000 1.010 104 V CB 1.448 33.352 31.823 0.136 0.000 0.988 104 V HN 0.088 8.317 8.190 0.065 0.000 0.478 105 K N 8.742 129.204 120.400 0.103 0.000 2.205 105 K HA 0.180 4.524 4.320 0.040 0.000 0.279 105 K C -1.185 175.444 176.600 0.049 0.000 1.027 105 K CA -1.586 54.749 56.287 0.080 0.000 0.932 105 K CB 0.972 33.534 32.500 0.103 0.000 1.032 105 K HN 0.097 8.434 8.250 0.145 0.000 0.466 106 E N 2.699 122.877 120.200 -0.036 0.000 2.338 106 E HA 0.113 4.519 4.350 -0.152 -0.147 0.272 106 E C -0.537 175.912 176.600 -0.253 0.000 1.029 106 E CA 0.379 56.685 56.400 -0.157 0.000 0.872 106 E CB 0.935 30.523 29.700 -0.187 0.000 1.015 106 E HN 0.242 8.589 8.360 -0.021 0.000 0.417 107 V N 3.795 123.515 119.914 -0.324 0.000 2.547 107 V HA 0.227 4.186 4.120 -0.268 0.000 0.299 107 V C -0.951 174.845 176.094 -0.497 0.000 1.040 107 V CA -0.911 61.201 62.300 -0.313 0.000 0.913 107 V CB 1.947 33.692 31.823 -0.131 0.000 0.992 107 V HN 0.007 8.020 8.190 -0.295 0.000 0.449 108 H N 4.603 123.587 119.070 -0.143 0.000 2.824 108 H HA 0.342 4.810 4.556 -0.147 0.000 0.345 108 H C -0.571 174.651 175.328 -0.176 0.000 1.252 108 H CA -1.335 54.622 56.048 -0.152 0.000 1.246 108 H CB 2.770 32.443 29.762 -0.147 0.000 1.908 108 H HN 0.078 8.291 8.280 -0.112 0.000 0.601 109 E N 0.832 121.004 120.200 -0.046 0.000 2.217 109 E HA 0.005 4.257 4.350 -0.164 0.000 0.279 109 E C -0.683 175.773 176.600 -0.240 0.000 1.068 109 E CA 0.921 57.226 56.400 -0.158 0.000 0.882 109 E CB -0.742 28.852 29.700 -0.176 0.000 1.039 109 E HN 0.278 8.641 8.360 0.006 0.000 0.418 110 E N 1.606 121.594 120.200 -0.353 0.000 1.975 110 E HA 0.026 3.882 4.350 -0.824 0.000 0.240 110 E C -1.715 174.537 176.600 -0.579 0.000 1.652 110 E CA -0.401 55.666 56.400 -0.556 0.000 0.996 110 E CB 1.828 31.341 29.700 -0.310 0.000 1.487 110 E HN 0.162 8.338 8.360 -0.306 0.000 0.533 111 Y N -0.577 119.672 120.300 -0.084 0.000 2.712 111 Y HA 0.279 5.099 4.550 -0.091 -0.325 0.328 111 Y C -0.983 174.858 175.900 -0.099 0.000 0.995 111 Y CA -1.042 57.006 58.100 -0.086 0.000 1.283 111 Y CB 0.114 38.534 38.460 -0.067 0.000 1.092 111 Y HN 0.220 8.293 8.280 -0.345 0.000 0.519 112 D N 3.182 123.570 120.400 -0.020 0.000 3.118 112 D HA -0.054 4.537 4.640 -0.083 0.000 0.222 112 D C -0.378 175.819 176.300 -0.173 0.000 1.470 112 D CA -0.346 53.590 54.000 -0.107 0.000 1.347 112 D CB 1.222 41.926 40.800 -0.160 0.000 1.221 112 D HN 0.146 8.495 8.370 -0.034 0.000 0.326 113 L N -1.793 119.307 121.223 -0.205 0.000 2.348 113 L HA -0.083 4.032 4.340 -0.374 0.000 0.200 113 L C 0.191 176.999 176.870 -0.103 0.000 1.154 113 L CA 0.399 55.098 54.840 -0.235 0.000 0.856 113 L CB -0.061 41.894 42.059 -0.173 0.000 1.297 113 L HN -0.291 7.816 8.230 -0.204 0.000 0.550 114 W N -1.652 119.694 121.300 0.076 0.000 2.358 114 W HA -0.156 4.540 4.660 0.060 0.000 0.303 114 W C 0.123 176.691 176.519 0.081 0.000 1.208 114 W CA 0.349 57.745 57.345 0.084 0.000 1.274 114 W CB 0.421 29.949 29.460 0.114 0.000 1.138 114 W HN -0.136 8.092 8.180 0.079 0.000 0.515 115 E N -1.327 119.069 120.200 0.325 0.000 2.272 115 E HA -0.337 4.123 4.350 0.184 0.000 0.160 115 E C -1.384 175.351 176.600 0.225 0.000 1.627 115 E CA 1.715 58.228 56.400 0.189 0.000 0.641 115 E CB -1.489 28.248 29.700 0.061 0.000 1.060 115 E HN -0.045 8.515 8.360 0.334 0.000 0.324 116 D N 0.703 121.301 120.400 0.330 0.000 1.895 116 D HA -0.063 4.844 4.640 0.445 0.000 0.313 116 D C -1.510 174.956 176.300 0.277 0.000 1.403 116 D CA 1.023 55.221 54.000 0.330 0.000 0.997 116 D CB -1.156 39.779 40.800 0.225 0.000 2.880 116 D HN -0.079 8.508 8.370 0.360 0.000 0.244 117 P HA 0.085 4.565 4.420 0.099 0.000 0.214 117 P C 0.915 178.313 177.300 0.163 0.000 1.162 117 P CA 2.294 65.467 63.100 0.122 0.000 0.874 117 P CB 0.000 31.704 31.700 0.006 0.000 0.784 118 I N -6.780 113.918 120.570 0.215 0.000 2.676 118 I HA -0.150 4.100 4.170 0.134 0.000 0.259 118 I C 0.894 177.124 176.117 0.187 0.000 1.194 118 I CA 2.486 63.900 61.300 0.189 0.000 1.473 118 I CB -1.088 37.051 38.000 0.231 0.000 1.096 118 I HN -0.142 8.222 8.210 0.257 0.000 0.443 119 W N -0.240 121.084 121.300 0.040 0.000 2.467 119 W HA -0.181 4.477 4.660 -0.004 0.000 0.275 119 W C 0.115 176.571 176.519 -0.105 0.000 1.239 119 W CA 2.101 59.444 57.345 -0.003 0.000 1.266 119 W CB -0.255 29.235 29.460 0.050 0.000 1.112 119 W HN -0.356 8.036 8.180 0.405 0.031 0.576 120 Q N -2.862 116.867 119.800 -0.118 0.000 2.377 120 Q HA 0.084 4.058 4.340 -0.609 0.000 0.193 120 Q C -0.260 175.463 176.000 -0.461 0.000 0.986 120 Q CA 1.510 57.105 55.803 -0.347 0.000 0.851 120 Q CB 2.370 31.036 28.738 -0.119 0.000 0.986 120 Q HN -0.712 7.489 8.270 0.089 0.122 0.559 121 Y N -4.508 115.777 120.300 -0.026 0.000 2.641 121 Y HA 0.081 4.610 4.550 -0.036 0.000 0.333 121 Y C -1.325 174.605 175.900 0.050 0.000 1.174 121 Y CA -0.637 57.455 58.100 -0.013 0.000 1.057 121 Y CB 2.786 41.229 38.460 -0.030 0.000 1.322 121 Y HN -0.435 7.890 8.280 0.075 0.000 0.457 122 I N 0.000 120.757 120.570 0.311 0.000 2.984 122 I HA 0.000 4.375 4.170 0.342 0.000 0.288 122 I CA 0.000 61.496 61.300 0.327 0.000 1.566 122 I CB 0.000 38.234 38.000 0.389 0.000 1.214 122 I HN 0.000 8.425 8.210 0.358 0.000 0.494