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 2k4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGHMFEPGHL HLVSLPGLDQ QDINIHIRYE VRQNAESGAY VHFDMDGEID DATA SEQUENCE GKPFSDSFEL PRDTAFNFAS DATRVAQKHG LHPKFGAITR VHKEYDAMFE DATA SEQUENCE DIRAKLHAHP GEPVDLERII RHEGS 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 Q HA 0.000 4.313 4.340 -0.045 0.000 0.214 1 Q C 0.000 175.941 176.000 -0.099 0.000 1.003 1 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 1 Q CB 0.000 28.680 28.738 -0.097 0.000 1.108 2 G N 2.148 110.931 108.800 -0.027 0.000 4.610 2 G HA2 -0.395 3.554 3.960 -0.019 0.000 0.323 2 G HA3 -0.395 3.653 3.960 0.071 -0.045 0.323 2 G C -0.844 173.989 174.900 -0.112 0.000 1.377 2 G CA 0.687 45.775 45.100 -0.019 0.000 1.023 2 G HN 0.199 8.498 8.290 0.016 0.000 0.755 3 H N 1.664 120.730 119.070 -0.007 0.000 2.582 3 H HA 0.341 5.095 4.556 -0.028 -0.215 0.345 3 H C -0.769 174.610 175.328 0.085 0.000 1.104 3 H CA -1.486 54.581 56.048 0.032 0.000 1.390 3 H CB 1.227 31.053 29.762 0.108 0.000 1.461 3 H HN -0.305 8.031 8.280 0.093 0.000 0.551 4 M N 3.016 122.713 119.600 0.163 0.000 2.413 4 M HA 0.189 4.745 4.480 0.127 0.000 0.287 4 M C -2.811 173.675 176.300 0.310 0.000 1.186 4 M CA -0.671 54.743 55.300 0.191 0.000 0.927 4 M CB 3.761 36.490 32.600 0.215 0.000 1.715 4 M HN 0.518 8.946 8.290 0.230 0.000 0.478 5 F N 4.250 124.293 119.950 0.154 0.000 2.551 5 F HA 0.658 5.277 4.527 0.154 0.000 0.316 5 F C -1.725 174.166 175.800 0.152 0.000 1.089 5 F CA -1.239 56.858 58.000 0.162 0.000 0.915 5 F CB 2.746 41.853 39.000 0.179 0.000 1.186 5 F HN 0.135 8.632 8.300 0.328 0.000 0.456 6 E N 3.621 123.324 120.200 -0.828 0.000 2.383 6 E HA 0.553 4.668 4.350 -0.391 0.000 0.275 6 E C -2.560 173.503 176.600 -0.895 0.000 0.918 6 E CA -3.695 52.342 56.400 -0.605 0.000 0.764 6 E CB 1.527 31.102 29.700 -0.210 0.000 1.252 6 E HN 0.676 8.383 8.360 -1.088 0.000 0.449 7 P HA -0.118 4.270 4.420 -0.053 0.000 0.267 7 P C -0.764 176.361 177.300 -0.293 0.000 1.328 7 P CA 0.322 63.299 63.100 -0.205 0.000 0.990 7 P CB -1.601 30.072 31.700 -0.046 0.000 1.168 8 G N 3.025 111.502 108.800 -0.538 0.000 2.421 8 G HA2 -0.202 2.938 3.960 -1.366 0.000 0.188 8 G HA3 -0.202 3.456 3.960 -0.504 0.000 0.188 8 G C -1.930 172.565 174.900 -0.675 0.000 1.001 8 G CA -0.070 44.516 45.100 -0.858 0.000 0.693 8 G HN -0.025 8.033 8.290 -0.386 0.000 0.479 9 H N 1.528 120.370 119.070 -0.380 0.000 3.068 9 H HA 0.873 5.671 4.556 0.078 -0.195 0.342 9 H C -3.308 172.088 175.328 0.114 0.000 1.284 9 H CA -0.445 55.572 56.048 -0.051 0.000 1.181 9 H CB 3.879 33.576 29.762 -0.109 0.000 1.898 9 H HN -0.183 7.910 8.280 -0.313 0.000 0.540 10 L N 3.456 124.412 121.223 -0.444 0.000 2.438 10 L HA 0.540 5.050 4.340 0.067 -0.131 0.270 10 L C -2.688 173.999 176.870 -0.306 0.000 0.972 10 L CA -1.116 53.667 54.840 -0.094 0.000 0.831 10 L CB 3.738 46.001 42.059 0.340 0.000 1.273 10 L HN 0.658 8.421 8.230 -0.606 0.104 0.405 11 H N 6.750 125.746 119.070 -0.124 0.000 2.473 11 H HA 0.450 5.088 4.556 0.136 0.000 0.327 11 H C -1.970 173.479 175.328 0.202 0.000 1.105 11 H CA -1.884 54.226 56.048 0.103 0.000 1.280 11 H CB 3.160 33.036 29.762 0.190 0.000 1.450 11 H HN 0.596 8.971 8.280 0.159 0.000 0.492 12 L N 6.458 127.734 121.223 0.088 0.000 2.404 12 L HA 0.301 4.684 4.340 0.073 0.000 0.272 12 L C -2.382 174.465 176.870 -0.037 0.000 0.980 12 L CA -0.795 54.074 54.840 0.049 0.000 0.836 12 L CB 2.801 44.962 42.059 0.169 0.000 1.238 12 L HN 0.378 8.828 8.230 0.366 0.000 0.408 13 V N 1.275 121.147 119.914 -0.070 0.000 3.130 13 V HA 0.606 4.998 4.120 0.065 -0.233 0.310 13 V C -0.782 175.425 176.094 0.188 0.000 1.158 13 V CA -2.725 59.601 62.300 0.043 0.000 1.029 13 V CB 4.038 35.875 31.823 0.022 0.000 1.057 13 V HN 0.036 8.051 8.190 -0.093 0.119 0.436 14 S N 1.866 117.695 115.700 0.215 0.000 2.475 14 S HA 0.045 4.900 4.470 0.642 0.000 0.281 14 S C 0.027 174.754 174.600 0.212 0.000 1.198 14 S CA -1.091 57.330 58.200 0.368 0.000 1.063 14 S CB 0.191 63.586 63.200 0.326 0.000 0.972 14 S HN 0.176 8.571 8.310 0.142 0.000 0.486 15 L N 4.089 125.423 121.223 0.185 0.000 2.416 15 L HA 0.371 4.771 4.340 0.100 0.000 0.272 15 L C -1.568 175.356 176.870 0.090 0.000 1.161 15 L CA -2.529 52.379 54.840 0.113 0.000 0.845 15 L CB -1.057 41.061 42.059 0.099 0.000 1.119 15 L HN 0.170 8.525 8.230 0.210 0.000 0.464 16 P HA -0.243 4.215 4.420 0.064 0.000 0.267 16 P C 0.452 177.780 177.300 0.047 0.000 1.205 16 P CA 0.446 63.581 63.100 0.058 0.000 0.765 16 P CB -0.170 31.559 31.700 0.048 0.000 0.828 17 G N 3.645 112.472 108.800 0.045 0.000 2.313 17 G HA2 -0.377 3.602 3.960 0.032 0.000 0.215 17 G HA3 -0.377 3.600 3.960 0.028 0.000 0.215 17 G C -0.585 174.336 174.900 0.035 0.000 1.023 17 G CA -0.171 44.949 45.100 0.034 0.000 0.626 17 G HN 0.342 8.961 8.290 0.050 -0.300 0.503 18 L N 2.298 123.547 121.223 0.044 0.000 2.022 18 L HA 0.019 4.369 4.340 0.016 0.000 0.204 18 L C -0.952 175.968 176.870 0.083 0.000 1.076 18 L CA 1.959 56.824 54.840 0.041 0.000 0.749 18 L CB 1.271 43.340 42.059 0.016 0.000 0.903 18 L HN -0.352 7.826 8.230 0.052 0.083 0.439 19 D N -4.170 116.304 120.400 0.124 0.000 2.452 19 D HA 0.141 4.842 4.640 0.101 0.000 0.226 19 D C -1.515 174.849 176.300 0.107 0.000 1.366 19 D CA 0.093 54.171 54.000 0.131 0.000 0.986 19 D CB 1.683 42.600 40.800 0.195 0.000 1.420 19 D HN -0.562 7.886 8.370 0.130 0.000 0.583 20 Q N 3.879 123.724 119.800 0.074 0.000 2.664 20 Q HA 0.021 4.400 4.340 0.065 0.000 0.223 20 Q C -0.437 175.590 176.000 0.045 0.000 1.298 20 Q CA 0.774 56.612 55.803 0.059 0.000 0.965 20 Q CB -1.088 27.678 28.738 0.047 0.000 1.510 20 Q HN 0.352 8.663 8.270 0.069 0.000 0.567 21 Q N 2.107 121.931 119.800 0.040 0.000 2.377 21 Q HA 0.212 4.561 4.340 0.014 0.000 0.279 21 Q C -1.789 174.218 176.000 0.012 0.000 1.049 21 Q CA -1.225 54.586 55.803 0.013 0.000 0.825 21 Q CB 3.441 32.168 28.738 -0.018 0.000 1.401 21 Q HN -0.505 7.764 8.270 0.056 0.034 0.404 22 D N 4.719 125.123 120.400 0.007 0.000 2.498 22 D HA 0.055 4.714 4.640 0.031 0.000 0.229 22 D C -1.303 174.999 176.300 0.002 0.000 1.188 22 D CA 0.367 54.377 54.000 0.017 0.000 1.028 22 D CB -0.770 40.043 40.800 0.022 0.000 1.087 22 D HN 0.371 8.743 8.370 0.003 0.000 0.510 23 I N -0.302 120.262 120.570 -0.009 0.000 2.354 23 I HA 0.436 4.596 4.170 -0.017 0.000 0.292 23 I C -2.559 173.572 176.117 0.023 0.000 0.989 23 I CA -1.229 60.050 61.300 -0.035 0.000 1.188 23 I CB 2.353 40.247 38.000 -0.176 0.000 1.342 23 I HN -0.603 7.572 8.210 0.003 0.037 0.457 24 N N 4.708 123.446 118.700 0.064 0.000 2.503 24 N HA 0.715 5.803 4.740 0.126 -0.272 0.287 24 N C -1.432 174.132 175.510 0.091 0.000 1.096 24 N CA -0.541 52.573 53.050 0.106 0.000 0.936 24 N CB 2.993 41.553 38.487 0.122 0.000 1.570 24 N HN 0.076 8.503 8.380 0.078 0.000 0.504 25 I N 0.616 121.278 120.570 0.153 0.000 2.722 25 I HA 0.369 4.672 4.170 0.017 -0.122 0.295 25 I C -1.912 174.381 176.117 0.292 0.000 1.161 25 I CA -0.719 60.680 61.300 0.166 0.000 1.032 25 I CB 4.459 42.624 38.000 0.274 0.000 1.244 25 I HN 0.650 8.997 8.210 0.228 0.000 0.421 26 H N 3.812 123.001 119.070 0.199 0.000 2.466 26 H HA 0.536 5.399 4.556 0.325 -0.112 0.338 26 H C -0.868 174.604 175.328 0.240 0.000 1.091 26 H CA -2.395 53.817 56.048 0.275 0.000 1.207 26 H CB 2.695 32.617 29.762 0.268 0.000 1.466 26 H HN 0.510 8.752 8.280 -0.062 0.000 0.493 27 I N 3.277 124.023 120.570 0.294 0.000 2.420 27 I HA 0.446 4.984 4.170 0.342 -0.162 0.282 27 I C -1.746 174.575 176.117 0.341 0.000 1.019 27 I CA -1.083 60.405 61.300 0.312 0.000 1.130 27 I CB 1.309 39.499 38.000 0.318 0.000 1.262 27 I HN 0.784 9.048 8.210 0.090 0.000 0.454 28 R N 8.745 129.453 120.500 0.346 0.000 2.346 28 R HA 0.470 5.091 4.340 0.260 -0.125 0.311 28 R C -1.858 174.563 176.300 0.202 0.000 0.983 28 R CA -1.884 54.365 56.100 0.250 0.000 0.880 28 R CB 3.059 33.453 30.300 0.156 0.000 1.100 28 R HN 0.707 9.159 8.270 0.302 0.000 0.453 29 Y N 4.264 124.576 120.300 0.019 0.000 2.338 29 Y HA 0.819 5.309 4.550 -0.394 -0.176 0.333 29 Y C -2.292 173.466 175.900 -0.238 0.000 0.968 29 Y CA -2.649 55.325 58.100 -0.210 0.000 1.123 29 Y CB 2.194 40.562 38.460 -0.153 0.000 1.165 29 Y HN 0.207 8.370 8.280 -0.196 0.000 0.452 30 E N 4.748 124.785 120.200 -0.272 0.000 2.216 30 E HA 0.306 4.492 4.350 -0.273 0.000 0.260 30 E C -1.465 174.944 176.600 -0.318 0.000 0.880 30 E CA -1.484 54.764 56.400 -0.255 0.000 0.765 30 E CB 3.453 33.056 29.700 -0.162 0.000 1.174 30 E HN 0.442 8.603 8.360 -0.332 0.000 0.417 31 V N 5.779 125.522 119.914 -0.284 0.000 2.439 31 V HA -0.025 3.976 4.120 -0.448 -0.150 0.271 31 V C -0.008 175.883 176.094 -0.339 0.000 1.040 31 V CA 0.948 63.049 62.300 -0.331 0.000 1.002 31 V CB 0.173 31.868 31.823 -0.213 0.000 1.000 31 V HN 0.467 8.522 8.190 -0.224 0.000 0.477 32 R N 8.797 128.981 120.500 -0.527 0.000 2.832 32 R HA 0.425 4.612 4.340 -0.255 0.000 0.271 32 R C -1.805 174.316 176.300 -0.298 0.000 0.996 32 R CA -1.904 53.943 56.100 -0.422 0.000 0.977 32 R CB 3.783 33.796 30.300 -0.480 0.000 1.168 32 R HN 0.509 8.307 8.270 -0.787 0.000 0.482 33 Q N 2.112 121.880 119.800 -0.052 0.000 2.347 33 Q HA 0.550 5.147 4.340 0.127 -0.181 0.262 33 Q C -0.301 175.816 176.000 0.196 0.000 0.980 33 Q CA -1.375 54.479 55.803 0.085 0.000 0.867 33 Q CB 0.957 29.710 28.738 0.026 0.000 1.242 33 Q HN 0.281 8.516 8.270 -0.058 0.000 0.453 34 N N 3.051 121.926 118.700 0.291 0.000 2.487 34 N HA 0.224 5.031 4.740 0.112 0.000 0.292 34 N C 0.152 175.697 175.510 0.059 0.000 1.108 34 N CA -0.807 52.319 53.050 0.127 0.000 0.956 34 N CB 2.186 40.634 38.487 -0.065 0.000 1.176 34 N HN 0.055 8.677 8.380 0.402 0.000 0.484 35 A N 1.113 123.948 122.820 0.025 0.000 2.168 35 A HA -0.153 4.181 4.320 0.023 0.000 0.215 35 A C 0.425 178.013 177.584 0.007 0.000 1.152 35 A CA 1.898 53.944 52.037 0.016 0.000 0.716 35 A CB -0.769 18.236 19.000 0.009 0.000 0.794 35 A HN 0.499 8.660 8.150 0.018 0.000 0.465 36 E N -1.053 119.142 120.200 -0.008 0.000 2.021 36 E HA -0.189 4.156 4.350 -0.008 0.000 0.189 36 E C 0.702 177.303 176.600 0.002 0.000 0.980 36 E CA 1.476 57.867 56.400 -0.015 0.000 0.803 36 E CB 0.086 29.758 29.700 -0.048 0.000 0.766 36 E HN -0.007 8.276 8.360 -0.020 0.065 0.449 37 S N -4.395 111.311 115.700 0.010 0.000 2.540 37 S HA 0.117 4.608 4.470 0.035 0.000 0.222 37 S C -0.470 174.167 174.600 0.062 0.000 1.008 37 S CA -0.723 57.500 58.200 0.038 0.000 0.939 37 S CB 1.002 64.227 63.200 0.041 0.000 0.865 37 S HN -0.268 8.200 8.310 -0.001 -0.159 0.499 38 G N 1.210 110.049 108.800 0.066 0.000 2.866 38 G HA2 -0.453 3.590 3.960 0.059 0.000 0.274 38 G HA3 -0.453 3.543 3.960 0.060 0.000 0.274 38 G C -2.146 172.819 174.900 0.108 0.000 1.413 38 G CA 0.017 45.160 45.100 0.071 0.000 0.997 38 G HN -0.346 7.977 8.290 0.054 0.000 0.559 39 A N 4.116 126.990 122.820 0.089 0.000 2.425 39 A HA 0.243 4.672 4.320 0.049 -0.079 0.249 39 A C -1.456 176.221 177.584 0.155 0.000 1.084 39 A CA 0.068 52.151 52.037 0.076 0.000 0.781 39 A CB 1.009 20.029 19.000 0.033 0.000 1.019 39 A HN 0.008 8.202 8.150 0.074 0.000 0.490 40 Y N -1.105 119.164 120.300 -0.051 0.000 2.689 40 Y HA 0.326 4.902 4.550 -0.070 -0.068 0.333 40 Y C -3.222 172.598 175.900 -0.132 0.000 1.208 40 Y CA -1.602 56.458 58.100 -0.066 0.000 1.055 40 Y CB 2.614 41.061 38.460 -0.020 0.000 1.304 40 Y HN 0.446 8.699 8.280 -0.044 0.000 0.455 41 V N -0.929 118.815 119.914 -0.283 0.000 2.448 41 V HA 0.248 4.096 4.120 -0.662 -0.125 0.295 41 V C -1.534 174.195 176.094 -0.608 0.000 1.025 41 V CA -1.010 60.915 62.300 -0.625 0.000 0.859 41 V CB 1.892 33.217 31.823 -0.830 0.000 0.988 41 V HN 0.479 8.682 8.190 0.022 0.000 0.431 42 H N 8.085 126.739 119.070 -0.695 0.000 2.604 42 H HA 0.235 4.720 4.556 -0.119 0.000 0.306 42 H C -1.564 173.446 175.328 -0.531 0.000 1.075 42 H CA -1.367 54.452 56.048 -0.382 0.000 1.357 42 H CB 1.227 30.852 29.762 -0.229 0.000 1.426 42 H HN 0.579 8.517 8.280 -0.569 0.000 0.470 43 F N 7.437 126.960 119.950 -0.712 0.000 2.458 43 F HA 0.844 5.338 4.527 -0.415 -0.216 0.330 43 F C -0.397 174.961 175.800 -0.737 0.000 1.082 43 F CA -1.516 56.036 58.000 -0.748 0.000 0.995 43 F CB 2.711 40.928 39.000 -1.306 0.000 1.170 43 F HN 0.537 8.518 8.300 -0.532 0.000 0.478 44 D N 1.705 122.009 120.400 -0.160 0.000 2.629 44 D HA 0.568 5.383 4.640 -0.005 -0.178 0.250 44 D C -1.327 175.076 176.300 0.171 0.000 1.126 44 D CA -0.277 53.724 54.000 0.002 0.000 0.852 44 D CB 3.784 44.612 40.800 0.047 0.000 1.335 44 D HN 0.611 8.965 8.370 -0.027 0.000 0.518 45 M N 3.245 123.000 119.600 0.258 0.000 2.253 45 M HA 0.954 5.909 4.480 0.285 -0.304 0.314 45 M C -2.172 174.211 176.300 0.138 0.000 1.019 45 M CA -0.919 54.571 55.300 0.316 0.000 0.932 45 M CB 3.994 36.898 32.600 0.507 0.000 1.606 45 M HN 0.715 9.057 8.290 0.273 0.112 0.430 46 D N -1.132 119.151 120.400 -0.195 0.000 2.736 46 D HA 0.764 4.814 4.640 -1.267 -0.170 0.223 46 D C -1.477 174.097 176.300 -1.209 0.000 1.231 46 D CA -1.252 52.269 54.000 -0.800 0.000 0.818 46 D CB 4.173 44.768 40.800 -0.342 0.000 1.587 46 D HN -0.051 8.284 8.370 -0.057 0.000 0.463 47 G N -2.287 105.580 108.800 -1.555 0.000 2.399 47 G HA2 0.158 3.661 3.960 -0.761 0.000 0.256 47 G HA3 0.158 3.921 3.960 -0.732 -0.243 0.256 47 G C -3.355 171.213 174.900 -0.554 0.000 1.236 47 G CA 0.931 45.475 45.100 -0.927 0.000 0.914 47 G HN -0.136 7.065 8.290 -1.816 0.000 0.482 48 E N -0.489 119.635 120.200 -0.125 0.000 2.378 48 E HA 0.557 5.161 4.350 0.161 -0.157 0.282 48 E C -1.002 175.667 176.600 0.116 0.000 0.910 48 E CA -1.007 55.427 56.400 0.057 0.000 0.816 48 E CB 2.613 32.313 29.700 0.000 0.000 1.359 48 E HN -0.014 8.561 8.360 -0.082 -0.264 0.397 49 I N 5.044 125.717 120.570 0.172 0.000 2.336 49 I HA 0.333 4.758 4.170 0.042 -0.230 0.292 49 I C 0.366 176.498 176.117 0.024 0.000 0.991 49 I CA -0.786 60.550 61.300 0.061 0.000 1.227 49 I CB 1.592 39.590 38.000 -0.003 0.000 1.366 49 I HN -0.086 8.309 8.210 0.307 0.000 0.466 50 D N 8.847 129.248 120.400 0.002 0.000 3.012 50 D HA -0.399 4.239 4.640 -0.004 0.000 0.222 50 D C -0.001 176.309 176.300 0.016 0.000 1.167 50 D CA 1.229 55.229 54.000 -0.000 0.000 0.854 50 D CB -0.601 40.191 40.800 -0.014 0.000 1.107 50 D HN 0.851 9.218 8.370 -0.005 0.000 0.421 51 G N -5.538 103.278 108.800 0.026 0.000 2.176 51 G HA2 -0.483 3.655 3.960 0.027 0.000 0.253 51 G HA3 -0.483 3.491 3.960 0.023 0.000 0.253 51 G C -0.252 174.671 174.900 0.037 0.000 0.979 51 G CA 0.035 45.151 45.100 0.028 0.000 0.641 51 G HN -0.317 8.049 8.290 0.030 -0.058 0.530 52 K N 2.129 122.562 120.400 0.055 0.000 2.273 52 K HA 0.389 4.744 4.320 0.058 0.000 0.287 52 K C -1.848 174.827 176.600 0.125 0.000 1.089 52 K CA -3.273 53.059 56.287 0.075 0.000 0.909 52 K CB -0.032 32.511 32.500 0.072 0.000 1.123 52 K HN -0.408 7.678 8.250 0.051 0.196 0.473 53 P HA 0.573 5.223 4.420 -0.020 -0.242 0.275 53 P C -0.864 176.504 177.300 0.113 0.000 1.227 53 P CA -0.754 62.367 63.100 0.036 0.000 0.781 53 P CB 0.530 32.221 31.700 -0.014 0.000 0.906 54 F N 1.137 121.018 119.950 -0.114 0.000 2.601 54 F HA 0.455 4.952 4.527 -0.050 0.000 0.309 54 F C -2.359 173.379 175.800 -0.103 0.000 1.089 54 F CA -1.434 56.487 58.000 -0.131 0.000 0.940 54 F CB 2.726 41.509 39.000 -0.362 0.000 1.273 54 F HN 0.163 8.242 8.300 -0.369 0.000 0.450 55 S N 1.388 117.129 115.700 0.069 0.000 2.733 55 S HA 0.293 4.851 4.470 -0.063 -0.125 0.294 55 S C -1.644 173.064 174.600 0.181 0.000 1.149 55 S CA -0.844 57.380 58.200 0.040 0.000 1.034 55 S CB 2.338 65.545 63.200 0.013 0.000 1.015 55 S HN 0.110 8.522 8.310 0.170 0.000 0.486 56 D N 4.632 125.176 120.400 0.241 0.000 2.575 56 D HA 0.274 5.076 4.640 0.270 0.000 0.236 56 D C -1.453 175.014 176.300 0.278 0.000 1.075 56 D CA -0.768 53.418 54.000 0.311 0.000 0.860 56 D CB 3.179 44.249 40.800 0.450 0.000 1.475 56 D HN 0.470 8.960 8.370 0.200 0.000 0.474 57 S N 2.289 118.154 115.700 0.276 0.000 2.619 57 S HA 0.655 5.345 4.470 0.079 -0.173 0.280 57 S C -1.322 173.458 174.600 0.300 0.000 1.150 57 S CA -0.588 57.722 58.200 0.183 0.000 0.978 57 S CB 1.905 65.191 63.200 0.143 0.000 1.041 57 S HN 0.131 8.606 8.310 0.276 0.000 0.485 58 F N 1.891 121.921 119.950 0.132 0.000 2.578 58 F HA 0.521 5.144 4.527 0.160 0.000 0.311 58 F C -2.465 173.523 175.800 0.314 0.000 1.094 58 F CA -1.722 56.388 58.000 0.184 0.000 0.923 58 F CB 3.321 42.402 39.000 0.135 0.000 1.230 58 F HN 0.166 8.350 8.300 -0.194 0.000 0.450 59 E N 2.276 122.713 120.200 0.395 0.000 2.234 59 E HA 0.764 5.519 4.350 0.385 -0.174 0.266 59 E C -1.228 175.618 176.600 0.410 0.000 0.877 59 E CA -1.521 55.118 56.400 0.398 0.000 0.758 59 E CB 3.239 33.166 29.700 0.379 0.000 1.170 59 E HN 0.038 8.631 8.360 0.388 0.000 0.415 60 L N 4.118 125.626 121.223 0.474 0.000 2.356 60 L HA 0.580 5.093 4.340 0.288 0.000 0.277 60 L C -2.735 174.311 176.870 0.294 0.000 0.996 60 L CA -3.074 51.990 54.840 0.374 0.000 0.822 60 L CB 2.438 44.776 42.059 0.463 0.000 1.256 60 L HN 0.387 8.914 8.230 0.496 0.000 0.413 61 P HA 0.154 4.710 4.420 0.228 0.000 0.271 61 P C 1.019 178.394 177.300 0.125 0.000 1.233 61 P CA -0.535 62.663 63.100 0.163 0.000 0.789 61 P CB 0.733 32.491 31.700 0.096 0.000 0.951 62 R N -0.591 119.971 120.500 0.102 0.000 2.174 62 R HA -0.458 3.853 4.340 -0.049 0.000 0.253 62 R C 1.357 177.731 176.300 0.124 0.000 1.165 62 R CA 3.392 59.527 56.100 0.057 0.000 0.984 62 R CB -0.910 29.446 30.300 0.093 0.000 0.873 62 R HN 0.023 8.373 8.270 0.132 0.000 0.456 63 D N -2.456 118.030 120.400 0.144 0.000 2.224 63 D HA -0.098 4.665 4.640 0.204 0.000 0.205 63 D C 0.905 177.331 176.300 0.209 0.000 0.965 63 D CA 2.365 56.470 54.000 0.175 0.000 0.852 63 D CB 0.418 41.295 40.800 0.129 0.000 0.947 63 D HN 0.147 8.547 8.370 0.122 0.044 0.494 64 T N -5.801 108.862 114.554 0.182 0.000 3.275 64 T HA 0.218 4.714 4.350 0.243 0.000 0.298 64 T C 1.177 176.002 174.700 0.209 0.000 0.988 64 T CA -0.620 61.603 62.100 0.204 0.000 0.936 64 T CB 1.602 70.570 68.868 0.167 0.000 1.159 64 T HN -0.296 7.879 8.240 0.149 0.154 0.519 65 A N 3.710 126.579 122.820 0.082 0.000 1.902 65 A HA -0.212 4.225 4.320 0.195 0.000 0.217 65 A C 0.874 178.493 177.584 0.058 0.000 1.181 65 A CA 3.107 55.119 52.037 -0.041 0.000 0.623 65 A CB -0.776 17.962 19.000 -0.438 0.000 0.818 65 A HN -0.383 7.689 8.150 0.046 0.105 0.443 66 F N -5.560 114.611 119.950 0.369 0.000 2.771 66 F HA -0.163 4.841 4.527 0.795 0.000 0.299 66 F C 0.330 176.467 175.800 0.561 0.000 1.177 66 F CA 1.350 59.690 58.000 0.567 0.000 1.450 66 F CB -1.175 38.069 39.000 0.406 0.000 1.114 66 F HN 0.008 8.214 8.300 -0.157 0.000 0.587 67 N N 0.186 119.174 118.700 0.480 0.000 2.398 67 N HA -0.098 4.758 4.740 0.193 0.000 0.188 67 N C 0.760 176.350 175.510 0.133 0.000 1.122 67 N CA 0.558 53.756 53.050 0.248 0.000 0.866 67 N CB 0.389 38.989 38.487 0.188 0.000 0.970 67 N HN -0.604 7.829 8.380 0.422 0.200 0.462 68 F N -0.445 119.560 119.950 0.093 0.000 2.091 68 F HA -0.401 4.056 4.527 -0.117 0.000 0.299 68 F C 0.879 176.643 175.800 -0.060 0.000 1.103 68 F CA 3.210 61.170 58.000 -0.066 0.000 1.228 68 F CB -1.635 37.262 39.000 -0.172 0.000 0.984 68 F HN -0.487 8.055 8.300 0.709 0.183 0.477 69 A N -1.841 120.307 122.820 -1.120 0.000 2.032 69 A HA -0.405 3.506 4.320 -0.681 0.000 0.221 69 A C 1.870 179.207 177.584 -0.411 0.000 1.165 69 A CA 2.599 54.146 52.037 -0.817 0.000 0.645 69 A CB -0.992 17.454 19.000 -0.924 0.000 0.807 69 A HN 0.419 7.400 8.150 -1.948 0.000 0.453 70 S N -1.863 113.649 115.700 -0.313 0.000 2.345 70 S HA -0.336 4.014 4.470 -0.199 0.000 0.219 70 S C 1.918 176.404 174.600 -0.190 0.000 1.031 70 S CA 3.677 61.754 58.200 -0.206 0.000 0.984 70 S CB -0.534 62.579 63.200 -0.146 0.000 0.874 70 S HN -0.521 7.576 8.310 -0.311 0.027 0.451 71 D N 1.603 121.881 120.400 -0.202 0.000 2.091 71 D HA -0.135 4.355 4.640 -0.250 0.000 0.199 71 D C 1.562 177.630 176.300 -0.387 0.000 0.980 71 D CA 2.907 56.734 54.000 -0.287 0.000 0.831 71 D CB -0.056 40.556 40.800 -0.313 0.000 0.987 71 D HN -0.794 7.472 8.370 -0.174 0.000 0.460 72 A N -1.660 120.971 122.820 -0.315 0.000 1.958 72 A HA -0.285 3.913 4.320 -0.204 0.000 0.221 72 A C 2.155 179.689 177.584 -0.083 0.000 1.178 72 A CA 3.096 55.061 52.037 -0.120 0.000 0.642 72 A CB -0.596 18.483 19.000 0.131 0.000 0.816 72 A HN 0.167 8.175 8.150 -0.237 0.000 0.453 73 T N -0.220 114.264 114.554 -0.116 0.000 2.851 73 T HA -0.335 3.997 4.350 -0.029 0.000 0.262 73 T C 1.695 176.334 174.700 -0.102 0.000 1.043 73 T CA 4.001 66.055 62.100 -0.077 0.000 1.140 73 T CB -0.088 68.736 68.868 -0.074 0.000 0.872 73 T HN -0.670 7.459 8.240 -0.157 0.016 0.446 74 R N 2.184 122.595 120.500 -0.148 0.000 2.083 74 R HA -0.321 3.944 4.340 -0.124 0.000 0.237 74 R C 2.372 178.557 176.300 -0.192 0.000 1.137 74 R CA 3.434 59.439 56.100 -0.158 0.000 0.951 74 R CB -0.061 30.134 30.300 -0.174 0.000 0.851 74 R HN -0.446 7.649 8.270 -0.169 0.074 0.434 75 V N -1.555 118.218 119.914 -0.235 0.000 2.548 75 V HA -0.297 3.630 4.120 -0.321 0.000 0.249 75 V C 0.922 176.911 176.094 -0.175 0.000 1.055 75 V CA 2.754 64.898 62.300 -0.259 0.000 1.065 75 V CB 0.010 31.670 31.823 -0.271 0.000 0.681 75 V HN 0.082 8.113 8.190 -0.265 0.000 0.462 76 A N -1.074 121.699 122.820 -0.078 0.000 1.898 76 A HA -0.216 4.115 4.320 0.018 0.000 0.216 76 A C 1.010 178.522 177.584 -0.120 0.000 1.181 76 A CA 2.625 54.639 52.037 -0.039 0.000 0.620 76 A CB -0.174 18.823 19.000 -0.006 0.000 0.819 76 A HN -0.690 7.272 8.150 -0.095 0.132 0.442 77 Q N -3.271 116.454 119.800 -0.126 0.000 2.245 77 Q HA -0.152 4.190 4.340 -0.143 -0.088 0.201 77 Q C 2.502 178.412 176.000 -0.150 0.000 0.955 77 Q CA 2.026 57.755 55.803 -0.124 0.000 0.870 77 Q CB -0.088 28.610 28.738 -0.067 0.000 0.945 77 Q HN -0.198 8.005 8.270 -0.113 0.000 0.461 78 K N 0.390 120.663 120.400 -0.211 0.000 2.211 78 K HA -0.192 4.014 4.320 -0.191 0.000 0.203 78 K C 1.254 177.649 176.600 -0.343 0.000 1.050 78 K CA 2.219 58.342 56.287 -0.274 0.000 0.945 78 K CB -0.139 32.155 32.500 -0.343 0.000 0.732 78 K HN -0.420 7.702 8.250 -0.214 0.000 0.451 79 H N -3.960 114.935 119.070 -0.291 0.000 2.539 79 H HA -0.028 4.331 4.556 -0.328 0.000 0.267 79 H C -0.581 174.571 175.328 -0.294 0.000 0.982 79 H CA 0.077 55.891 56.048 -0.390 0.000 1.146 79 H CB 0.533 29.818 29.762 -0.795 0.000 1.382 79 H HN -0.646 7.309 8.280 -0.296 0.148 0.577 80 G N -1.599 107.106 108.800 -0.157 0.000 2.338 80 G HA2 -0.204 3.640 3.960 -0.192 0.000 0.115 80 G HA3 -0.204 3.657 3.960 -0.164 0.000 0.115 80 G C -1.132 173.604 174.900 -0.273 0.000 1.053 80 G CA -0.415 44.570 45.100 -0.193 0.000 0.733 80 G HN -0.530 7.471 8.290 -0.166 0.189 0.482 81 L N -0.072 120.998 121.223 -0.255 0.000 2.346 81 L HA 0.358 4.480 4.340 -0.363 0.000 0.276 81 L C -1.064 175.727 176.870 -0.132 0.000 1.006 81 L CA -1.679 52.993 54.840 -0.280 0.000 0.817 81 L CB 1.902 43.779 42.059 -0.303 0.000 1.272 81 L HN -0.770 7.224 8.230 -0.195 0.120 0.421 82 H N 2.250 121.302 119.070 -0.029 0.000 2.483 82 H HA 0.295 4.845 4.556 -0.011 0.000 0.338 82 H C -0.619 174.746 175.328 0.062 0.000 1.152 82 H CA -2.782 53.272 56.048 0.011 0.000 1.264 82 H CB 1.103 30.876 29.762 0.018 0.000 1.510 82 H HN 0.073 8.281 8.280 -0.120 0.000 0.530 83 P HA -0.183 4.301 4.420 0.107 0.000 0.223 83 P C -0.142 177.218 177.300 0.100 0.000 1.144 83 P CA 1.329 64.490 63.100 0.102 0.000 0.783 83 P CB 0.213 31.935 31.700 0.037 0.000 0.771 84 K N -3.355 117.122 120.400 0.128 0.000 2.211 84 K HA -0.273 4.074 4.320 0.046 0.000 0.203 84 K C 1.186 177.858 176.600 0.120 0.000 1.050 84 K CA 1.512 57.859 56.287 0.099 0.000 0.945 84 K CB -1.434 31.129 32.500 0.105 0.000 0.732 84 K HN -0.053 8.231 8.250 0.162 0.064 0.451 85 F N -1.579 118.389 119.950 0.029 0.000 2.216 85 F HA -0.320 4.215 4.527 0.013 0.000 0.300 85 F C 0.217 176.008 175.800 -0.016 0.000 1.085 85 F CA 1.235 59.242 58.000 0.011 0.000 1.326 85 F CB 0.771 39.779 39.000 0.014 0.000 1.027 85 F HN -0.589 7.890 8.300 0.328 0.018 0.497 86 G N -1.534 107.267 108.800 0.001 0.000 2.325 86 G HA2 -0.303 3.610 3.960 -0.079 0.000 0.248 86 G HA3 -0.303 3.503 3.960 -0.257 0.000 0.248 86 G C -1.017 173.877 174.900 -0.010 0.000 1.108 86 G CA -0.255 44.775 45.100 -0.117 0.000 0.881 86 G HN -0.555 7.640 8.290 0.121 0.167 0.494 87 A N 0.061 123.005 122.820 0.207 0.000 1.823 87 A HA -0.286 4.281 4.320 0.412 0.000 0.214 87 A C -0.160 177.532 177.584 0.179 0.000 1.225 87 A CA 2.631 54.835 52.037 0.278 0.000 0.604 87 A CB 0.543 19.677 19.000 0.223 0.000 0.878 87 A HN 0.026 8.303 8.150 0.211 0.000 0.450 88 I N -5.117 115.496 120.570 0.072 0.000 3.854 88 I HA -0.088 4.106 4.170 0.040 0.000 0.312 88 I C 0.177 176.273 176.117 -0.035 0.000 1.273 88 I CA 0.264 61.572 61.300 0.013 0.000 1.298 88 I CB 0.410 38.393 38.000 -0.028 0.000 1.071 88 I HN 0.285 8.532 8.210 0.062 0.000 0.428 89 T N -3.047 111.483 114.554 -0.041 0.000 3.148 89 T HA -0.099 4.209 4.350 -0.069 0.000 0.253 89 T C 0.170 174.797 174.700 -0.122 0.000 1.134 89 T CA 0.022 62.081 62.100 -0.069 0.000 1.051 89 T CB 0.020 68.862 68.868 -0.045 0.000 0.959 89 T HN -0.390 7.845 8.240 -0.010 0.000 0.525 90 R N 2.385 122.769 120.500 -0.193 0.000 2.229 90 R HA 0.107 4.301 4.340 -0.244 0.000 0.332 90 R C -0.987 175.077 176.300 -0.393 0.000 0.989 90 R CA -1.321 54.583 56.100 -0.327 0.000 0.842 90 R CB 0.683 30.694 30.300 -0.482 0.000 1.119 90 R HN -0.407 7.703 8.270 -0.163 0.063 0.456 91 V N 4.609 124.370 119.914 -0.256 0.000 2.393 91 V HA -0.006 4.020 4.120 -0.157 0.000 0.257 91 V C -0.857 175.123 176.094 -0.191 0.000 1.040 91 V CA 0.069 62.259 62.300 -0.184 0.000 1.097 91 V CB -0.748 31.007 31.823 -0.113 0.000 1.101 91 V HN 0.353 8.420 8.190 -0.204 0.000 0.479 92 H N 8.552 127.571 119.070 -0.085 0.000 3.145 92 H HA -0.048 4.478 4.556 -0.049 0.000 0.263 92 H C 1.026 176.366 175.328 0.021 0.000 1.057 92 H CA 0.500 56.526 56.048 -0.037 0.000 1.477 92 H CB 0.030 29.777 29.762 -0.026 0.000 1.529 92 H HN 0.106 8.344 8.280 -0.069 0.000 0.508 93 K N 4.949 125.399 120.400 0.082 0.000 2.217 93 K HA -0.141 4.214 4.320 0.059 0.000 0.202 93 K C 1.329 177.982 176.600 0.089 0.000 1.051 93 K CA 3.078 59.404 56.287 0.066 0.000 0.952 93 K CB 0.288 32.805 32.500 0.028 0.000 0.736 93 K HN 0.267 8.540 8.250 0.039 0.000 0.453 94 E N -2.226 118.038 120.200 0.106 0.000 2.476 94 E HA -0.033 4.351 4.350 0.056 0.000 0.191 94 E C 0.974 177.602 176.600 0.048 0.000 1.064 94 E CA 0.151 56.594 56.400 0.072 0.000 0.866 94 E CB -1.027 28.719 29.700 0.076 0.000 0.952 94 E HN -0.032 8.379 8.360 0.123 0.022 0.492 95 Y N 1.996 122.299 120.300 0.004 0.000 2.207 95 Y HA -0.392 4.133 4.550 -0.041 0.000 0.287 95 Y C 0.314 176.257 175.900 0.071 0.000 1.156 95 Y CA 3.265 61.366 58.100 0.002 0.000 1.182 95 Y CB -0.180 38.276 38.460 -0.007 0.000 0.979 95 Y HN -0.633 7.600 8.280 0.249 0.196 0.521 96 D N -0.809 119.533 120.400 -0.097 0.000 2.178 96 D HA -0.354 4.108 4.640 -0.296 0.000 0.201 96 D C 1.949 178.239 176.300 -0.016 0.000 0.980 96 D CA 4.557 58.478 54.000 -0.132 0.000 0.842 96 D CB -0.741 40.022 40.800 -0.061 0.000 0.948 96 D HN -0.341 8.052 8.370 0.055 0.010 0.472 97 A N -0.729 122.082 122.820 -0.014 0.000 1.897 97 A HA -0.124 4.383 4.320 0.060 -0.151 0.215 97 A C 1.811 179.403 177.584 0.013 0.000 1.181 97 A CA 2.794 54.846 52.037 0.025 0.000 0.620 97 A CB -0.499 18.525 19.000 0.040 0.000 0.821 97 A HN -0.765 7.248 8.150 -0.021 0.124 0.443 98 M N -0.145 119.376 119.600 -0.132 0.000 2.159 98 M HA -0.391 4.040 4.480 -0.082 0.000 0.263 98 M C 1.643 177.936 176.300 -0.013 0.000 1.063 98 M CA 3.678 58.879 55.300 -0.166 0.000 1.110 98 M CB 0.062 32.454 32.600 -0.345 0.000 1.374 98 M HN -0.693 7.479 8.290 -0.197 0.000 0.411 99 F N 0.080 119.906 119.950 -0.207 0.000 2.069 99 F HA -0.450 4.124 4.527 0.078 0.000 0.298 99 F C 0.793 176.605 175.800 0.020 0.000 1.113 99 F CA 4.314 62.239 58.000 -0.126 0.000 1.214 99 F CB 0.317 39.051 39.000 -0.442 0.000 0.978 99 F HN 0.215 8.469 8.300 -0.077 0.000 0.474 100 E N -2.419 117.861 120.200 0.133 0.000 2.152 100 E HA -0.468 3.884 4.350 0.002 0.000 0.192 100 E C 1.777 178.410 176.600 0.054 0.000 0.983 100 E CA 2.775 59.219 56.400 0.073 0.000 0.818 100 E CB -0.746 29.022 29.700 0.114 0.000 0.758 100 E HN -0.196 8.279 8.360 0.192 0.000 0.467 101 D N 1.326 121.779 120.400 0.088 0.000 2.092 101 D HA -0.259 4.455 4.640 0.123 0.000 0.193 101 D C 2.040 178.394 176.300 0.090 0.000 0.994 101 D CA 3.313 57.389 54.000 0.127 0.000 0.828 101 D CB 0.352 41.298 40.800 0.242 0.000 0.963 101 D HN -0.681 7.747 8.370 0.096 0.000 0.450 102 I N -0.577 120.008 120.570 0.024 0.000 2.286 102 I HA -0.466 3.689 4.170 -0.025 0.000 0.248 102 I C 1.984 178.126 176.117 0.042 0.000 1.115 102 I CA 3.359 64.626 61.300 -0.055 0.000 1.392 102 I CB -0.149 37.665 38.000 -0.310 0.000 1.065 102 I HN -0.209 8.000 8.210 -0.001 0.000 0.418 103 R N -0.515 120.071 120.500 0.143 0.000 2.115 103 R HA -0.223 4.356 4.340 0.398 0.000 0.230 103 R C 2.015 178.379 176.300 0.108 0.000 1.111 103 R CA 2.609 58.812 56.100 0.172 0.000 0.976 103 R CB -1.533 28.683 30.300 -0.140 0.000 0.870 103 R HN -0.109 8.196 8.270 0.059 0.000 0.445 104 A N -0.236 122.632 122.820 0.079 0.000 1.898 104 A HA -0.152 4.240 4.320 0.120 0.000 0.214 104 A C 1.578 179.237 177.584 0.126 0.000 1.183 104 A CA 2.330 54.431 52.037 0.106 0.000 0.622 104 A CB -0.493 18.556 19.000 0.081 0.000 0.824 104 A HN -0.354 7.811 8.150 0.061 0.021 0.444 105 K N -0.519 119.927 120.400 0.077 0.000 2.063 105 K HA -0.262 4.072 4.320 0.023 0.000 0.208 105 K C 2.604 179.216 176.600 0.019 0.000 1.048 105 K CA 2.289 58.597 56.287 0.035 0.000 0.928 105 K CB -0.334 32.183 32.500 0.028 0.000 0.713 105 K HN -0.299 7.995 8.250 0.073 0.000 0.442 106 L N -2.693 118.549 121.223 0.031 0.000 2.131 106 L HA -0.181 4.145 4.340 -0.024 0.000 0.210 106 L C 1.874 178.800 176.870 0.095 0.000 1.092 106 L CA 2.746 57.605 54.840 0.032 0.000 0.759 106 L CB -0.294 41.790 42.059 0.041 0.000 0.903 106 L HN 0.063 8.313 8.230 0.034 0.000 0.435 107 H N -2.118 116.981 119.070 0.048 0.000 2.535 107 H HA -0.183 4.413 4.556 0.068 0.000 0.273 107 H C 0.891 176.285 175.328 0.109 0.000 0.983 107 H CA 1.765 57.857 56.048 0.073 0.000 1.238 107 H CB 1.145 30.951 29.762 0.073 0.000 1.412 107 H HN -0.509 7.786 8.280 0.223 0.118 0.562 108 A N -2.145 120.713 122.820 0.062 0.000 2.097 108 A HA -0.336 4.056 4.320 -0.044 -0.099 0.229 108 A C -1.096 176.453 177.584 -0.058 0.000 0.571 108 A CA 1.680 53.702 52.037 -0.025 0.000 1.156 108 A CB -2.179 16.789 19.000 -0.054 0.000 1.413 108 A HN -0.267 7.775 8.150 0.096 0.165 0.705 109 H N 1.500 120.583 119.070 0.021 0.000 2.487 109 H HA 0.345 4.930 4.556 0.048 0.000 0.333 109 H C -2.128 173.309 175.328 0.181 0.000 1.114 109 H CA -2.180 53.927 56.048 0.098 0.000 1.310 109 H CB 0.312 30.132 29.762 0.097 0.000 1.462 109 H HN -0.406 7.923 8.280 0.247 0.100 0.516 110 P HA 0.026 4.512 4.420 0.110 0.000 0.272 110 P C -1.237 176.129 177.300 0.111 0.000 1.240 110 P CA -0.238 62.936 63.100 0.124 0.000 0.791 110 P CB 0.904 32.651 31.700 0.077 0.000 0.978 111 G N -1.270 107.563 108.800 0.055 0.000 4.579 111 G HA2 0.031 3.999 3.960 0.013 0.000 0.237 111 G HA3 0.031 3.966 3.960 -0.042 0.000 0.237 111 G C -1.335 173.566 174.900 0.003 0.000 2.441 111 G CA -0.053 45.050 45.100 0.006 0.000 0.613 111 G HN -0.175 8.148 8.290 0.055 0.000 0.284 112 E N 1.071 121.283 120.200 0.020 0.000 2.115 112 E HA 0.273 4.638 4.350 0.025 0.000 0.282 112 E C -1.504 175.106 176.600 0.017 0.000 0.987 112 E CA -3.058 53.357 56.400 0.025 0.000 0.797 112 E CB -0.486 29.237 29.700 0.037 0.000 1.086 112 E HN -0.258 8.118 8.360 0.027 0.000 0.397 113 P HA -0.071 4.351 4.420 0.002 0.000 0.260 113 P C -0.984 176.323 177.300 0.010 0.000 1.207 113 P CA -0.060 63.044 63.100 0.007 0.000 0.780 113 P CB 0.190 31.893 31.700 0.006 0.000 0.789 114 V N 4.895 124.814 119.914 0.008 0.000 2.637 114 V HA -0.069 4.059 4.120 0.013 0.000 0.296 114 V C 0.684 176.780 176.094 0.003 0.000 1.046 114 V CA 0.106 62.411 62.300 0.008 0.000 1.066 114 V CB 1.726 33.554 31.823 0.008 0.000 0.968 114 V HN 0.180 8.374 8.190 0.006 0.000 0.483 115 D N 7.385 127.788 120.400 0.005 0.000 2.363 115 D HA -0.080 4.558 4.640 -0.002 0.000 0.226 115 D C 0.904 177.200 176.300 -0.006 0.000 1.020 115 D CA 2.165 56.165 54.000 0.000 0.000 0.892 115 D CB -0.128 40.676 40.800 0.006 0.000 0.900 115 D HN 0.317 8.693 8.370 0.009 0.000 0.531 116 L N -3.850 117.370 121.223 -0.006 0.000 2.131 116 L HA -0.207 4.129 4.340 -0.007 0.000 0.210 116 L C 1.095 177.951 176.870 -0.024 0.000 1.092 116 L CA 2.413 57.246 54.840 -0.010 0.000 0.759 116 L CB -0.786 41.270 42.059 -0.005 0.000 0.903 116 L HN -0.573 7.569 8.230 -0.002 0.086 0.435 117 E N -0.487 119.697 120.200 -0.027 0.000 2.107 117 E HA -0.357 3.965 4.350 -0.047 0.000 0.191 117 E C 1.821 178.384 176.600 -0.061 0.000 0.982 117 E CA 2.476 58.851 56.400 -0.042 0.000 0.809 117 E CB -0.220 29.460 29.700 -0.032 0.000 0.756 117 E HN -0.541 7.808 8.360 -0.019 0.000 0.459 118 R N -1.156 119.318 120.500 -0.044 0.000 2.193 118 R HA -0.214 4.095 4.340 -0.051 0.000 0.229 118 R C 1.397 177.660 176.300 -0.060 0.000 1.110 118 R CA 2.266 58.339 56.100 -0.045 0.000 0.988 118 R CB -0.660 29.628 30.300 -0.020 0.000 0.871 118 R HN 0.082 8.248 8.270 -0.030 0.087 0.458 119 I N -3.459 117.076 120.570 -0.059 0.000 2.500 119 I HA -0.204 3.958 4.170 -0.015 0.000 0.252 119 I C 0.869 176.886 176.117 -0.167 0.000 1.142 119 I CA 0.222 61.492 61.300 -0.051 0.000 1.451 119 I CB -0.512 37.480 38.000 -0.014 0.000 1.093 119 I HN -0.588 7.434 8.210 -0.049 0.159 0.430 120 I N -2.730 117.698 120.570 -0.236 0.000 2.716 120 I HA -0.209 3.653 4.170 -0.514 0.000 0.259 120 I C 0.441 176.160 176.117 -0.663 0.000 1.172 120 I CA 0.181 61.228 61.300 -0.421 0.000 1.478 120 I CB 0.247 38.136 38.000 -0.186 0.000 1.104 120 I HN -0.701 7.311 8.210 -0.151 0.108 0.439 121 R N 0.372 120.658 120.500 -0.356 0.000 2.540 121 R HA -0.156 4.080 4.340 -0.173 0.000 0.317 121 R C -0.564 175.639 176.300 -0.163 0.000 1.233 121 R CA 0.194 56.167 56.100 -0.212 0.000 1.003 121 R CB -2.676 27.567 30.300 -0.095 0.000 1.034 121 R HN -0.561 7.466 8.270 -0.240 0.098 0.483 122 H N 0.522 119.592 119.070 -0.000 0.000 2.917 122 H HA 0.214 4.769 4.556 -0.001 0.000 0.299 122 H C -1.450 173.878 175.328 -0.001 0.000 1.418 122 H CA -1.044 55.004 56.048 -0.001 0.000 1.138 122 H CB 1.121 30.883 29.762 -0.000 0.000 1.830 122 H HN -0.322 7.849 8.280 -0.182 0.000 0.514 123 E N 0.149 120.464 120.200 0.192 0.000 2.313 123 E HA 0.241 4.668 4.350 0.130 0.000 0.280 123 E C -1.289 175.328 176.600 0.030 0.000 0.898 123 E CA 0.120 56.580 56.400 0.100 0.000 0.803 123 E CB 0.856 30.593 29.700 0.062 0.000 1.286 123 E HN 0.306 8.761 8.360 0.157 0.000 0.401 124 G N 4.356 113.157 108.800 0.001 0.000 4.339 124 G HA2 -0.061 3.890 3.960 -0.015 0.000 0.163 124 G HA3 -0.061 3.865 3.960 -0.057 0.000 0.163 124 G C -0.440 174.442 174.900 -0.030 0.000 1.118 124 G CA 0.188 45.270 45.100 -0.029 0.000 1.022 124 G HN 0.198 8.502 8.290 0.022 0.000 0.337 125 S N 0.000 115.667 115.700 -0.056 0.000 2.498 125 S HA 0.000 4.461 4.470 -0.014 0.000 0.327 125 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 125 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 125 S HN 0.000 8.248 8.310 -0.104 0.000 0.517