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 1fwq_1_A DATA FIRST_RESID 9 DATA SEQUENCE ELVSAEGRNR KAVLCQRCGS RVLQPGTALF SRRQLFLPSM RKKPALSDGS DATA SEQUENCE NPDGDLLQEH WLVEDMFIFE NVGFTKDVGN IKFLVCADCE IGPIGWHCLD DATA SEQUENCE DKNSFYVALE RVSHE 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 9 E HA 0.000 4.296 4.350 -0.090 0.000 0.291 9 E C 0.000 176.553 176.600 -0.078 0.000 1.382 9 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 9 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 10 L N 1.203 122.352 121.223 -0.124 0.000 2.408 10 L HA 0.200 4.525 4.340 -0.025 0.000 0.215 10 L C -1.364 175.490 176.870 -0.028 0.000 1.081 10 L CA 0.789 55.593 54.840 -0.059 0.000 0.840 10 L CB 0.952 42.983 42.059 -0.048 0.000 1.002 10 L HN -0.346 7.769 8.230 -0.193 0.000 0.468 11 V N -0.714 119.097 119.914 -0.171 0.000 2.368 11 V HA 0.179 4.335 4.120 0.060 0.000 0.266 11 V C 0.432 176.470 176.094 -0.093 0.000 1.045 11 V CA -1.424 60.810 62.300 -0.109 0.000 0.899 11 V CB -0.869 30.694 31.823 -0.433 0.000 1.006 11 V HN -0.580 7.407 8.190 -0.339 0.000 0.470 12 S N 7.106 122.773 115.700 -0.056 0.000 2.680 12 S HA -0.240 4.204 4.470 -0.043 0.000 0.249 12 S C 0.803 175.386 174.600 -0.027 0.000 1.358 12 S CA 0.799 58.973 58.200 -0.042 0.000 0.963 12 S CB 1.375 64.551 63.200 -0.040 0.000 0.984 12 S HN 0.070 8.346 8.310 -0.056 0.000 0.584 13 A N 0.553 123.363 122.820 -0.016 0.000 1.896 13 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 13 A C 0.003 177.595 177.584 0.013 0.000 1.206 13 A CA 2.311 54.347 52.037 -0.001 0.000 0.647 13 A CB -0.516 18.484 19.000 -0.000 0.000 0.828 13 A HN 0.252 8.391 8.150 -0.019 0.000 0.455 14 E N -1.906 118.302 120.200 0.012 0.000 2.391 14 E HA -0.056 4.319 4.350 0.042 0.000 0.255 14 E C 0.134 176.771 176.600 0.063 0.000 1.187 14 E CA -0.935 55.484 56.400 0.033 0.000 0.941 14 E CB 0.576 30.287 29.700 0.017 0.000 1.010 14 E HN -0.023 8.337 8.360 -0.000 0.000 0.458 15 G N 0.514 109.381 108.800 0.112 0.000 3.717 15 G HA2 0.029 4.132 3.960 0.239 0.000 0.258 15 G HA3 0.029 4.148 3.960 0.265 0.000 0.258 15 G C -1.798 173.243 174.900 0.236 0.000 1.088 15 G CA -0.472 44.764 45.100 0.225 0.000 1.737 15 G HN 0.510 8.858 8.290 0.098 0.000 0.648 16 R N -0.256 120.308 120.500 0.107 0.000 2.621 16 R HA 0.691 5.271 4.340 -0.009 -0.245 0.284 16 R C -1.669 174.421 176.300 -0.349 0.000 0.998 16 R CA -1.733 54.330 56.100 -0.062 0.000 0.895 16 R CB 4.350 34.599 30.300 -0.086 0.000 1.195 16 R HN -0.571 7.667 8.270 0.062 0.070 0.450 17 N N 4.908 123.014 118.700 -0.991 0.000 2.386 17 N HA -0.265 3.511 4.740 -1.606 0.000 0.273 17 N C -0.086 175.084 175.510 -0.566 0.000 1.331 17 N CA 0.221 52.398 53.050 -1.455 0.000 0.891 17 N CB -0.165 37.092 38.487 -2.050 0.000 1.139 17 N HN 0.087 7.890 8.380 -0.962 0.000 0.487 18 R N 3.478 123.791 120.500 -0.312 0.000 2.193 18 R HA -0.097 4.144 4.340 -0.165 0.000 0.213 18 R C 0.165 176.382 176.300 -0.139 0.000 1.055 18 R CA 1.984 57.982 56.100 -0.170 0.000 0.995 18 R CB 0.516 30.759 30.300 -0.095 0.000 0.893 18 R HN -0.334 7.791 8.270 -0.242 0.000 0.459 19 K N -3.612 116.704 120.400 -0.140 0.000 2.211 19 K HA 0.108 4.407 4.320 -0.035 0.000 0.237 19 K C -1.645 174.929 176.600 -0.044 0.000 1.002 19 K CA -1.548 54.713 56.287 -0.043 0.000 0.885 19 K CB 2.743 35.276 32.500 0.056 0.000 1.136 19 K HN -0.570 7.535 8.250 -0.191 0.031 0.448 20 A N 0.517 123.353 122.820 0.027 0.000 2.301 20 A HA 0.197 4.560 4.320 -0.034 -0.064 0.298 20 A C -1.241 176.439 177.584 0.160 0.000 1.185 20 A CA -0.965 51.091 52.037 0.032 0.000 0.830 20 A CB 0.718 19.722 19.000 0.007 0.000 1.112 20 A HN 0.027 8.200 8.150 0.039 0.000 0.508 21 V N 5.649 125.676 119.914 0.189 0.000 2.508 21 V HA 0.308 4.851 4.120 0.240 -0.279 0.281 21 V C -0.614 175.515 176.094 0.060 0.000 1.041 21 V CA -0.289 62.149 62.300 0.231 0.000 1.016 21 V CB -0.023 32.015 31.823 0.358 0.000 0.984 21 V HN -0.206 8.035 8.190 0.085 0.000 0.478 22 L N 6.211 127.410 121.223 -0.040 0.000 2.349 22 L HA 0.577 5.121 4.340 0.002 -0.202 0.278 22 L C -0.121 176.719 176.870 -0.050 0.000 0.996 22 L CA -2.209 52.615 54.840 -0.027 0.000 0.825 22 L CB 2.459 44.502 42.059 -0.027 0.000 1.243 22 L HN 0.065 8.070 8.230 -0.150 0.135 0.412 23 C N 5.788 125.070 119.300 -0.029 0.000 2.489 23 C HA -0.165 4.269 4.460 -0.044 0.000 0.404 23 C C 1.158 176.120 174.990 -0.047 0.000 1.443 23 C CA 1.299 60.292 59.018 -0.041 0.000 1.387 23 C CB -2.091 25.624 27.740 -0.042 0.000 2.407 23 C HN 0.467 8.612 8.230 -0.012 0.077 0.627 24 Q N 6.699 126.463 119.800 -0.059 0.000 2.443 24 Q HA -0.264 4.048 4.340 -0.047 0.000 0.213 24 Q C 0.558 176.534 176.000 -0.040 0.000 0.982 24 Q CA 2.334 58.106 55.803 -0.052 0.000 0.894 24 Q CB -0.418 28.285 28.738 -0.059 0.000 0.947 24 Q HN 0.468 8.695 8.270 -0.072 0.000 0.480 25 R N -1.469 119.006 120.500 -0.042 0.000 2.119 25 R HA -0.021 4.298 4.340 -0.034 0.000 0.222 25 R C 0.385 176.666 176.300 -0.032 0.000 1.088 25 R CA 0.901 56.979 56.100 -0.037 0.000 0.984 25 R CB 1.055 31.329 30.300 -0.042 0.000 0.884 25 R HN 0.258 8.430 8.270 -0.046 0.070 0.447 26 C N -6.235 113.046 119.300 -0.032 0.000 3.101 26 C HA 0.531 4.977 4.460 -0.023 0.000 0.253 26 C C 0.151 175.127 174.990 -0.024 0.000 1.754 26 C CA -2.189 56.814 59.018 -0.026 0.000 1.756 26 C CB 0.696 28.420 27.740 -0.028 0.000 3.227 26 C HN -0.369 7.736 8.230 -0.036 0.103 0.483 27 G N 1.611 110.396 108.800 -0.025 0.000 2.416 27 G HA2 -0.503 3.454 3.960 -0.025 0.000 0.301 27 G HA3 -0.503 3.446 3.960 -0.018 0.000 0.301 27 G C -0.531 174.357 174.900 -0.018 0.000 0.985 27 G CA 1.296 46.383 45.100 -0.022 0.000 0.934 27 G HN 0.172 8.445 8.290 -0.029 0.000 0.513 28 S N -1.633 114.055 115.700 -0.021 0.000 2.693 28 S HA -0.063 4.399 4.470 -0.013 0.000 0.276 28 S C -0.507 174.088 174.600 -0.008 0.000 1.192 28 S CA -1.080 57.111 58.200 -0.015 0.000 0.994 28 S CB 1.826 65.014 63.200 -0.020 0.000 1.012 28 S HN -0.668 7.608 8.310 -0.026 0.019 0.550 29 R N 3.930 124.429 120.500 -0.001 0.000 2.296 29 R HA 0.000 4.346 4.340 0.009 0.000 0.327 29 R C -0.161 176.160 176.300 0.036 0.000 1.137 29 R CA 0.134 56.239 56.100 0.009 0.000 1.020 29 R CB -0.894 29.405 30.300 -0.002 0.000 1.110 29 R HN 0.418 8.686 8.270 -0.004 0.000 0.499 30 V N 4.092 124.044 119.914 0.063 0.000 2.239 30 V HA -0.293 3.911 4.120 0.140 0.000 0.236 30 V C -0.490 175.734 176.094 0.217 0.000 1.040 30 V CA 3.348 65.741 62.300 0.155 0.000 0.996 30 V CB 0.720 32.641 31.823 0.165 0.000 0.640 30 V HN 0.032 8.250 8.190 0.046 0.000 0.456 31 L N -6.845 114.471 121.223 0.155 0.000 2.301 31 L HA 0.275 4.595 4.340 -0.034 0.000 0.264 31 L C -1.225 175.620 176.870 -0.041 0.000 1.016 31 L CA -1.767 53.086 54.840 0.022 0.000 0.821 31 L CB 3.300 45.358 42.059 -0.001 0.000 1.346 31 L HN -0.780 7.543 8.230 0.156 0.000 0.429 32 Q N -0.492 119.245 119.800 -0.105 0.000 2.199 32 Q HA 0.363 4.660 4.340 -0.071 0.000 0.232 32 Q C -1.782 174.127 176.000 -0.152 0.000 0.969 32 Q CA -2.374 53.366 55.803 -0.104 0.000 0.925 32 Q CB 0.806 29.480 28.738 -0.105 0.000 1.198 32 Q HN -0.055 8.130 8.270 -0.141 0.000 0.494 33 P HA -0.068 4.447 4.420 -0.236 -0.236 0.260 33 P C -0.534 176.660 177.300 -0.177 0.000 1.651 33 P CA -0.144 62.854 63.100 -0.170 0.000 1.139 33 P CB -0.982 30.654 31.700 -0.107 0.000 1.756 34 G N 5.328 113.988 108.800 -0.233 0.000 2.234 34 G HA2 -0.149 3.696 3.960 -0.191 0.000 0.153 34 G HA3 -0.149 3.730 3.960 -0.135 0.000 0.153 34 G C -0.566 174.237 174.900 -0.162 0.000 1.013 34 G CA 0.213 45.206 45.100 -0.180 0.000 0.712 34 G HN -0.236 8.096 8.290 -0.317 -0.232 0.491 35 T N -2.294 112.143 114.554 -0.195 0.000 3.293 35 T HA 0.152 4.425 4.350 -0.129 0.000 0.276 35 T C -1.514 173.077 174.700 -0.182 0.000 1.003 35 T CA -1.507 60.492 62.100 -0.167 0.000 0.916 35 T CB 0.228 68.992 68.868 -0.173 0.000 1.134 35 T HN -0.503 7.651 8.240 -0.237 -0.056 0.530 36 A N -0.394 122.314 122.820 -0.188 0.000 2.491 36 A HA 0.273 4.573 4.320 -0.034 0.000 0.293 36 A C -2.984 174.615 177.584 0.025 0.000 1.047 36 A CA -0.316 51.665 52.037 -0.093 0.000 0.735 36 A CB 2.470 21.378 19.000 -0.153 0.000 1.281 36 A HN -0.683 7.362 8.150 -0.217 -0.025 0.398 37 L N 2.476 123.804 121.223 0.174 0.000 2.466 37 L HA 0.872 5.582 4.340 0.230 -0.232 0.257 37 L C -0.877 176.370 176.870 0.628 0.000 1.189 37 L CA -1.264 53.746 54.840 0.284 0.000 0.813 37 L CB 2.518 44.686 42.059 0.182 0.000 1.118 37 L HN 0.044 8.281 8.230 0.138 0.076 0.471 38 F N 0.939 121.147 119.950 0.430 0.000 2.377 38 F HA 0.102 5.020 4.527 0.529 -0.074 0.328 38 F C -0.814 175.122 175.800 0.227 0.000 1.094 38 F CA -0.721 57.520 58.000 0.402 0.000 1.093 38 F CB 1.934 41.114 39.000 0.301 0.000 1.214 38 F HN -0.273 8.295 8.300 0.560 0.068 0.518 39 S N 2.845 118.148 115.700 -0.662 0.000 2.511 39 S HA 0.202 4.560 4.470 -0.186 0.000 0.233 39 S C -1.047 173.198 174.600 -0.592 0.000 1.104 39 S CA -0.829 57.178 58.200 -0.323 0.000 1.129 39 S CB 1.062 64.426 63.200 0.273 0.000 1.159 39 S HN 0.167 7.654 8.310 -1.371 0.000 0.451 40 R N 4.009 124.146 120.500 -0.606 0.000 4.263 40 R HA 0.023 4.119 4.340 -0.495 -0.053 0.248 40 R C -0.532 175.648 176.300 -0.200 0.000 1.796 40 R CA -0.040 55.812 56.100 -0.413 0.000 1.518 40 R CB -0.976 29.178 30.300 -0.244 0.000 1.342 40 R HN 0.158 8.141 8.270 -0.478 0.000 0.706 41 R N 0.654 121.051 120.500 -0.173 0.000 2.297 41 R HA 0.005 4.231 4.340 -0.190 0.000 0.308 41 R C -0.331 175.808 176.300 -0.268 0.000 1.029 41 R CA -1.206 54.747 56.100 -0.244 0.000 0.929 41 R CB 1.413 31.477 30.300 -0.395 0.000 1.046 41 R HN -0.518 7.566 8.270 -0.136 0.104 0.461 42 Q N 6.227 125.887 119.800 -0.233 0.000 2.320 42 Q HA -0.164 4.350 4.340 -0.118 -0.245 0.262 42 Q C -0.811 174.976 176.000 -0.355 0.000 1.225 42 Q CA 1.269 56.955 55.803 -0.194 0.000 0.916 42 Q CB -0.555 28.104 28.738 -0.132 0.000 1.417 42 Q HN 0.430 8.582 8.270 -0.198 0.000 0.462 43 L N 4.034 125.031 121.223 -0.377 0.000 2.376 43 L HA 0.355 4.048 4.340 -1.078 0.000 0.267 43 L C -1.716 175.040 176.870 -0.189 0.000 1.035 43 L CA -1.679 52.698 54.840 -0.772 0.000 0.800 43 L CB 2.847 44.061 42.059 -1.407 0.000 1.290 43 L HN 0.002 8.081 8.230 -0.073 0.107 0.462 44 F N -0.167 119.676 119.950 -0.178 0.000 2.529 44 F HA 0.428 5.150 4.527 0.021 -0.183 0.320 44 F C -2.492 173.453 175.800 0.241 0.000 1.118 44 F CA -1.947 56.110 58.000 0.096 0.000 0.915 44 F CB 3.080 42.182 39.000 0.171 0.000 1.161 44 F HN -0.037 8.198 8.300 -0.108 0.000 0.445 45 L N 5.866 126.496 121.223 -0.989 0.000 2.366 45 L HA 0.528 4.261 4.340 -1.011 0.000 0.266 45 L C -2.044 174.074 176.870 -1.253 0.000 1.010 45 L CA -3.592 50.673 54.840 -0.957 0.000 0.879 45 L CB 2.044 43.845 42.059 -0.429 0.000 1.228 45 L HN 0.101 7.726 8.230 -0.927 0.049 0.439 46 P HA 0.139 4.276 4.420 -0.472 0.000 0.281 46 P C -0.803 176.256 177.300 -0.402 0.000 1.286 46 P CA -0.975 61.764 63.100 -0.603 0.000 0.772 46 P CB 0.459 32.146 31.700 -0.022 0.000 0.862 47 S N 4.075 119.623 115.700 -0.253 0.000 2.885 47 S HA -0.339 4.014 4.470 -0.196 0.000 0.334 47 S C 1.196 175.723 174.600 -0.121 0.000 1.224 47 S CA 1.190 59.289 58.200 -0.168 0.000 1.080 47 S CB 0.246 63.389 63.200 -0.094 0.000 0.801 47 S HN 0.268 8.447 8.310 -0.218 0.000 0.510 48 M N 6.879 126.405 119.600 -0.124 0.000 2.394 48 M HA -0.264 4.196 4.480 -0.033 0.000 0.264 48 M C 1.085 177.370 176.300 -0.026 0.000 1.073 48 M CA 1.446 56.713 55.300 -0.055 0.000 1.111 48 M CB -0.633 31.943 32.600 -0.040 0.000 1.401 48 M HN -0.257 7.941 8.290 -0.154 0.000 0.448 49 R N -2.298 118.181 120.500 -0.036 0.000 2.134 49 R HA -0.381 3.949 4.340 -0.017 0.000 0.248 49 R C 0.906 177.202 176.300 -0.006 0.000 1.143 49 R CA 2.149 58.236 56.100 -0.020 0.000 0.957 49 R CB -0.281 30.004 30.300 -0.025 0.000 0.867 49 R HN -0.000 8.199 8.270 -0.056 0.037 0.441 50 K N -2.293 118.105 120.400 -0.004 0.000 4.822 50 K HA -0.478 3.851 4.320 0.014 0.000 0.252 50 K C -0.282 176.324 176.600 0.009 0.000 0.687 50 K CA 2.241 58.534 56.287 0.011 0.000 0.808 50 K CB -1.036 31.478 32.500 0.022 0.000 0.777 50 K HN -0.395 7.849 8.250 -0.013 -0.001 0.840 51 K N -1.928 118.479 120.400 0.011 0.000 1.135 51 K HA -0.172 4.154 4.320 0.010 0.000 0.764 51 K C -1.192 175.414 176.600 0.010 0.000 1.864 51 K CA 0.779 57.072 56.287 0.009 0.000 1.361 51 K CB -0.568 31.935 32.500 0.004 0.000 2.469 51 K HN 0.056 8.315 8.250 0.014 0.000 0.418 52 P HA -0.050 4.376 4.420 0.010 0.000 0.204 52 P C -0.075 177.229 177.300 0.007 0.000 1.215 52 P CA 1.318 64.423 63.100 0.008 0.000 0.908 52 P CB 0.581 32.285 31.700 0.007 0.000 0.738 53 A N -3.764 119.059 122.820 0.005 0.000 3.250 53 A HA -0.183 4.138 4.320 0.002 0.000 0.237 53 A C -0.842 176.745 177.584 0.004 0.000 0.676 53 A CA 0.644 52.683 52.037 0.004 0.000 1.294 53 A CB -1.016 17.986 19.000 0.004 0.000 1.250 53 A HN 0.318 8.470 8.150 0.005 0.000 0.686 54 L N -2.318 118.908 121.223 0.006 0.000 2.768 54 L HA -0.332 4.011 4.340 0.006 0.000 0.566 54 L C 0.511 177.384 176.870 0.005 0.000 1.001 54 L CA 0.604 55.447 54.840 0.005 0.000 1.287 54 L CB -0.909 41.153 42.059 0.004 0.000 1.674 54 L HN -0.265 7.856 8.230 0.007 0.113 0.827 55 S N 0.685 116.389 115.700 0.006 0.000 1.620 55 S HA -0.388 4.086 4.470 0.006 0.000 0.239 55 S C -0.431 174.173 174.600 0.007 0.000 0.823 55 S CA 1.620 59.824 58.200 0.006 0.000 1.359 55 S CB -0.237 62.965 63.200 0.004 0.000 1.678 55 S HN 0.784 9.098 8.310 0.007 0.000 0.521 56 D N -0.377 120.027 120.400 0.006 0.000 4.160 56 D HA -0.232 4.411 4.640 0.005 0.000 0.291 56 D C 0.226 176.529 176.300 0.005 0.000 2.226 56 D CA 1.205 55.209 54.000 0.006 0.000 1.157 56 D CB -0.447 40.358 40.800 0.010 0.000 1.020 56 D HN -0.532 7.732 8.370 0.005 0.110 1.219 57 G N -1.528 107.275 108.800 0.005 0.000 3.805 57 G HA2 -0.040 3.922 3.960 0.003 0.000 0.290 57 G HA3 -0.040 3.921 3.960 0.002 0.000 0.290 57 G C -0.702 174.202 174.900 0.006 0.000 1.077 57 G CA -0.059 45.043 45.100 0.004 0.000 0.852 57 G HN 0.247 8.540 8.290 0.006 0.000 0.531 58 S N -1.106 114.599 115.700 0.009 0.000 3.711 58 S HA -0.377 4.100 4.470 0.012 0.000 0.374 58 S C -0.919 173.689 174.600 0.014 0.000 0.969 58 S CA 1.671 59.878 58.200 0.011 0.000 1.198 58 S CB -1.091 62.114 63.200 0.008 0.000 0.903 58 S HN 0.022 8.264 8.310 0.009 0.073 0.493 59 N N 0.120 118.831 118.700 0.017 0.000 2.725 59 N HA 0.221 4.977 4.740 0.027 0.000 0.225 59 N C -2.046 173.483 175.510 0.032 0.000 1.465 59 N CA -1.121 51.943 53.050 0.023 0.000 0.830 59 N CB 1.042 39.537 38.487 0.014 0.000 1.460 59 N HN -0.018 8.372 8.380 0.017 0.000 0.538 60 P HA 0.116 4.565 4.420 0.049 0.000 0.241 60 P C -1.461 175.900 177.300 0.103 0.000 1.191 60 P CA 0.026 63.161 63.100 0.058 0.000 0.771 60 P CB 0.213 31.943 31.700 0.050 0.000 0.929 61 D N 0.738 121.204 120.400 0.110 0.000 2.312 61 D HA 0.008 4.802 4.640 0.257 0.000 0.252 61 D C 0.213 176.650 176.300 0.229 0.000 1.150 61 D CA 0.179 54.301 54.000 0.202 0.000 0.870 61 D CB 0.322 41.210 40.800 0.146 0.000 1.153 61 D HN -0.489 7.860 8.370 0.077 0.067 0.457 62 G N 2.013 111.053 108.800 0.400 0.000 2.466 62 G HA2 -0.126 3.709 3.960 -0.162 0.000 0.204 62 G HA3 -0.126 3.399 3.960 -0.859 -0.080 0.204 62 G C -1.430 173.406 174.900 -0.106 0.000 1.600 62 G CA -0.187 44.814 45.100 -0.165 0.000 1.038 62 G HN 0.230 9.056 8.290 0.893 0.000 0.515 63 D N 0.432 120.634 120.400 -0.330 0.000 2.549 63 D HA 0.175 4.812 4.640 -0.005 0.000 0.251 63 D C -1.091 175.191 176.300 -0.029 0.000 1.153 63 D CA -0.395 53.541 54.000 -0.106 0.000 0.861 63 D CB 2.204 42.925 40.800 -0.131 0.000 1.207 63 D HN -0.200 7.682 8.370 -0.737 0.046 0.543 64 L N 3.863 125.155 121.223 0.115 0.000 2.395 64 L HA 0.079 4.735 4.340 0.213 -0.189 0.268 64 L C -0.211 176.675 176.870 0.027 0.000 1.223 64 L CA -0.660 54.262 54.840 0.137 0.000 1.093 64 L CB -2.326 39.814 42.059 0.135 0.000 1.349 64 L HN 0.432 8.733 8.230 0.117 0.000 0.427 65 L N 3.563 124.786 121.223 0.001 0.000 2.642 65 L HA 0.141 4.438 4.340 -0.071 0.000 0.229 65 L C 0.369 177.222 176.870 -0.027 0.000 1.179 65 L CA 0.418 55.227 54.840 -0.052 0.000 0.834 65 L CB 0.931 42.913 42.059 -0.128 0.000 1.515 65 L HN -0.304 7.911 8.230 0.011 0.021 0.512 66 Q N -5.239 114.483 119.800 -0.130 0.000 2.353 66 Q HA 0.130 4.655 4.340 -0.034 -0.206 0.226 66 Q C -0.301 175.566 176.000 -0.221 0.000 0.741 66 Q CA 0.100 55.841 55.803 -0.103 0.000 0.934 66 Q CB 1.817 30.491 28.738 -0.107 0.000 1.292 66 Q HN 0.280 8.390 8.270 -0.267 0.000 0.481 67 E N 1.070 121.000 120.200 -0.450 0.000 2.331 67 E HA -0.081 3.964 4.350 -0.683 -0.105 0.272 67 E C -1.006 175.036 176.600 -0.931 0.000 1.036 67 E CA 0.143 56.194 56.400 -0.581 0.000 0.864 67 E CB 1.066 30.609 29.700 -0.261 0.000 1.035 67 E HN 0.002 8.130 8.360 -0.387 0.000 0.408 68 H N 2.164 120.940 119.070 -0.490 0.000 3.086 68 H HA 0.131 4.833 4.556 -0.111 -0.213 0.353 68 H C -1.132 174.173 175.328 -0.039 0.000 1.134 68 H CA -0.673 55.287 56.048 -0.147 0.000 1.248 68 H CB 3.538 33.375 29.762 0.125 0.000 1.878 68 H HN -0.034 7.654 8.280 -0.850 0.081 0.527 69 W N 2.899 124.428 121.300 0.382 0.000 2.581 69 W HA -0.045 4.988 4.660 0.343 -0.168 0.359 69 W C 0.020 176.687 176.519 0.247 0.000 1.167 69 W CA -1.085 56.452 57.345 0.320 0.000 1.517 69 W CB -0.059 29.575 29.460 0.290 0.000 1.519 69 W HN 0.290 8.534 8.180 0.291 0.110 0.431 70 L N 7.224 128.685 121.223 0.396 0.000 2.407 70 L HA 0.440 4.921 4.340 -0.196 -0.258 0.282 70 L C -1.027 175.889 176.870 0.076 0.000 1.110 70 L CA -0.467 54.383 54.840 0.017 0.000 0.863 70 L CB 0.083 42.068 42.059 -0.123 0.000 1.207 70 L HN -0.169 8.263 8.230 0.435 0.060 0.454 71 V N 7.226 127.200 119.914 0.100 0.000 2.837 71 V HA 0.098 4.249 4.120 0.051 0.000 0.310 71 V C -0.240 175.947 176.094 0.154 0.000 1.059 71 V CA -0.282 62.068 62.300 0.083 0.000 1.004 71 V CB 1.899 33.702 31.823 -0.033 0.000 1.045 71 V HN 0.143 8.328 8.190 0.144 0.091 0.465 72 E N -0.270 120.009 120.200 0.132 0.000 2.465 72 E HA 0.097 4.707 4.350 0.177 -0.154 0.195 72 E C -1.365 175.428 176.600 0.321 0.000 1.028 72 E CA -0.403 56.112 56.400 0.191 0.000 0.899 72 E CB 0.891 30.643 29.700 0.087 0.000 1.032 72 E HN 0.252 8.647 8.360 0.059 0.000 0.468 73 D N -3.238 117.308 120.400 0.243 0.000 2.688 73 D HA 0.210 4.999 4.640 0.248 0.000 0.210 73 D C 0.451 176.518 176.300 -0.388 0.000 1.333 73 D CA 0.083 54.114 54.000 0.051 0.000 0.920 73 D CB 2.240 43.081 40.800 0.067 0.000 1.554 73 D HN -0.646 7.740 8.370 0.144 0.071 0.579 74 M N 4.348 123.405 119.600 -0.904 0.000 2.279 74 M HA -0.233 4.052 4.480 -0.325 0.000 0.264 74 M C 1.473 177.788 176.300 0.025 0.000 1.062 74 M CA 3.557 58.578 55.300 -0.466 0.000 1.099 74 M CB 0.136 32.486 32.600 -0.418 0.000 1.394 74 M HN 0.261 7.822 8.290 -1.215 0.000 0.426 75 F N -0.187 119.691 119.950 -0.120 0.000 2.373 75 F HA -0.291 4.267 4.527 0.052 0.000 0.300 75 F C 0.184 175.943 175.800 -0.068 0.000 1.080 75 F CA 1.759 59.744 58.000 -0.025 0.000 1.417 75 F CB -0.502 38.481 39.000 -0.029 0.000 1.070 75 F HN -0.328 8.002 8.300 0.089 0.023 0.546 76 I N -2.118 118.241 120.570 -0.351 0.000 2.226 76 I HA -0.395 3.489 4.170 -0.477 0.000 0.245 76 I C 1.276 177.117 176.117 -0.460 0.000 1.100 76 I CA 2.305 63.314 61.300 -0.486 0.000 1.374 76 I CB -0.054 37.649 38.000 -0.496 0.000 1.057 76 I HN -0.686 7.179 8.210 -0.271 0.182 0.413 77 F N -2.050 117.793 119.950 -0.179 0.000 2.472 77 F HA -0.169 4.499 4.527 -0.109 -0.207 0.285 77 F C 1.107 176.800 175.800 -0.178 0.000 1.249 77 F CA 0.966 58.884 58.000 -0.136 0.000 1.314 77 F CB 0.166 39.111 39.000 -0.092 0.000 1.341 77 F HN -0.615 7.196 8.300 -0.663 0.092 0.517 78 E N -1.312 118.966 120.200 0.130 0.000 3.139 78 E HA 0.010 4.334 4.350 -0.043 0.000 0.230 78 E C 0.806 177.427 176.600 0.034 0.000 1.162 78 E CA 0.231 56.641 56.400 0.017 0.000 0.976 78 E CB 1.241 30.939 29.700 -0.003 0.000 3.084 78 E HN 0.220 8.707 8.360 0.212 0.000 0.569 79 N N 1.778 120.486 118.700 0.012 0.000 2.597 79 N HA 0.130 4.878 4.740 0.013 0.000 0.269 79 N C -1.709 173.767 175.510 -0.056 0.000 1.204 79 N CA -0.372 52.675 53.050 -0.006 0.000 0.947 79 N CB -0.826 37.655 38.487 -0.011 0.000 1.258 79 N HN 0.149 8.535 8.380 0.009 0.000 0.508 80 V N -0.773 119.087 119.914 -0.090 0.000 2.644 80 V HA -0.047 3.903 4.120 -0.283 0.000 0.295 80 V C -0.594 175.310 176.094 -0.317 0.000 1.053 80 V CA -0.637 61.484 62.300 -0.299 0.000 0.987 80 V CB 1.547 33.011 31.823 -0.597 0.000 1.006 80 V HN -0.706 7.375 8.190 -0.016 0.100 0.472 81 G N 4.973 113.525 108.800 -0.412 0.000 2.887 81 G HA2 0.271 4.179 3.960 -0.087 0.000 0.277 81 G HA3 0.271 4.217 3.960 -0.146 -0.073 0.277 81 G C -2.055 172.492 174.900 -0.590 0.000 1.346 81 G CA -1.631 43.303 45.100 -0.275 0.000 1.058 81 G HN -0.778 7.190 8.290 -0.433 0.063 0.535 82 F N -2.046 117.906 119.950 0.004 0.000 2.585 82 F HA 0.173 4.727 4.527 0.045 0.000 0.319 82 F C -1.046 174.782 175.800 0.048 0.000 1.165 82 F CA -0.407 57.614 58.000 0.035 0.000 0.949 82 F CB 4.024 43.050 39.000 0.043 0.000 1.218 82 F HN 0.260 8.638 8.300 0.130 0.000 0.453 83 T N 7.149 121.842 114.554 0.232 0.000 2.727 83 T HA 0.033 4.472 4.350 0.148 0.000 0.295 83 T C -0.507 174.297 174.700 0.174 0.000 0.915 83 T CA -0.158 62.061 62.100 0.198 0.000 1.066 83 T CB -0.052 68.968 68.868 0.253 0.000 0.891 83 T HN 0.229 8.579 8.240 0.233 0.030 0.516 84 K N 5.978 126.447 120.400 0.115 0.000 2.505 84 K HA -0.268 4.065 4.320 0.020 0.000 0.272 84 K C -0.254 176.353 176.600 0.010 0.000 0.963 84 K CA 0.446 56.760 56.287 0.046 0.000 0.932 84 K CB -0.109 32.413 32.500 0.035 0.000 0.924 84 K HN 0.194 8.511 8.250 0.112 0.000 0.520 85 D N -2.401 117.960 120.400 -0.066 0.000 2.451 85 D HA -0.176 4.544 4.640 -0.255 -0.234 0.254 85 D C 1.097 177.373 176.300 -0.040 0.000 1.204 85 D CA 0.785 54.705 54.000 -0.134 0.000 0.896 85 D CB -0.417 40.298 40.800 -0.141 0.000 1.136 85 D HN 0.086 8.413 8.370 -0.071 0.000 0.499 86 V N 4.450 124.365 119.914 0.001 0.000 3.099 86 V HA -0.236 3.960 4.120 0.127 0.000 0.387 86 V C -0.013 176.153 176.094 0.120 0.000 1.358 86 V CA 0.425 62.820 62.300 0.157 0.000 1.528 86 V CB -2.002 30.073 31.823 0.420 0.000 1.342 86 V HN 0.093 8.198 8.190 -0.143 0.000 0.513 87 G N 2.976 111.797 108.800 0.035 0.000 2.905 87 G HA2 -0.292 3.682 3.960 0.023 0.000 0.199 87 G HA3 -0.292 3.705 3.960 0.063 0.000 0.199 87 G C -1.001 173.889 174.900 -0.017 0.000 1.370 87 G CA 0.675 45.792 45.100 0.029 0.000 0.966 87 G HN -0.287 8.108 8.290 0.001 -0.104 0.522 88 N N -1.387 117.283 118.700 -0.051 0.000 2.127 88 N HA 0.072 4.758 4.740 -0.090 0.000 0.229 88 N C -2.142 173.246 175.510 -0.203 0.000 1.374 88 N CA -0.126 52.871 53.050 -0.089 0.000 0.763 88 N CB 1.510 39.979 38.487 -0.030 0.000 1.269 88 N HN 0.003 8.356 8.380 -0.045 0.000 0.516 89 I N -1.339 119.013 120.570 -0.362 0.000 2.610 89 I HA -0.028 3.775 4.170 -0.612 0.000 0.289 89 I C -2.056 173.553 176.117 -0.847 0.000 1.163 89 I CA -0.472 60.402 61.300 -0.710 0.000 1.044 89 I CB 3.728 41.144 38.000 -0.974 0.000 1.251 89 I HN -0.585 7.440 8.210 -0.307 0.000 0.424 90 K N 6.377 126.407 120.400 -0.616 0.000 2.262 90 K HA 0.245 4.560 4.320 -0.287 -0.168 0.288 90 K C -0.882 175.547 176.600 -0.284 0.000 1.090 90 K CA -0.677 55.388 56.287 -0.369 0.000 0.918 90 K CB -0.536 31.793 32.500 -0.286 0.000 1.139 90 K HN 0.029 7.937 8.250 -0.570 0.000 0.462 91 F N 2.018 121.988 119.950 0.034 0.000 2.299 91 F HA -0.066 4.585 4.527 0.064 -0.086 0.293 91 F C 0.774 176.669 175.800 0.159 0.000 1.252 91 F CA 0.081 58.131 58.000 0.083 0.000 1.160 91 F CB 1.326 40.365 39.000 0.064 0.000 1.405 91 F HN -0.427 7.772 8.300 -0.169 0.000 0.517 92 L N -1.657 119.764 121.223 0.331 0.000 2.386 92 L HA 0.245 4.575 4.340 -0.017 0.000 0.271 92 L C -1.958 174.860 176.870 -0.086 0.000 0.993 92 L CA -0.562 54.286 54.840 0.014 0.000 0.819 92 L CB 3.426 45.413 42.059 -0.120 0.000 1.294 92 L HN -0.033 8.428 8.230 0.385 0.000 0.414 93 V N -2.215 117.578 119.914 -0.201 0.000 2.569 93 V HA 0.385 4.430 4.120 -0.124 0.000 0.301 93 V C -1.892 174.075 176.094 -0.212 0.000 1.044 93 V CA -2.601 59.611 62.300 -0.147 0.000 0.874 93 V CB 2.806 34.595 31.823 -0.058 0.000 1.002 93 V HN -0.354 7.601 8.190 -0.313 0.048 0.424 94 C N 4.712 123.894 119.300 -0.197 0.000 2.437 94 C HA -0.244 4.109 4.460 -0.252 -0.044 0.399 94 C C 1.242 176.158 174.990 -0.123 0.000 1.478 94 C CA 1.418 60.327 59.018 -0.182 0.000 1.538 94 C CB -0.447 27.219 27.740 -0.124 0.000 2.506 94 C HN 0.803 8.933 8.230 -0.167 0.000 0.603 95 A N 8.904 131.657 122.820 -0.112 0.000 2.067 95 A HA -0.225 4.068 4.320 -0.045 0.000 0.219 95 A C 1.459 179.021 177.584 -0.036 0.000 1.158 95 A CA 2.584 54.588 52.037 -0.054 0.000 0.661 95 A CB -0.261 18.723 19.000 -0.028 0.000 0.801 95 A HN 0.459 8.367 8.150 -0.141 0.158 0.452 96 D N -2.415 117.960 120.400 -0.043 0.000 2.317 96 D HA -0.016 4.613 4.640 -0.019 0.000 0.211 96 D C -0.035 176.247 176.300 -0.030 0.000 0.966 96 D CA 1.635 55.617 54.000 -0.029 0.000 0.876 96 D CB 0.804 41.586 40.800 -0.029 0.000 0.927 96 D HN -0.366 7.925 8.370 -0.058 0.043 0.519 97 C N -2.712 116.564 119.300 -0.039 0.000 3.235 97 C HA 0.379 4.823 4.460 -0.026 0.000 0.198 97 C C -1.332 173.634 174.990 -0.040 0.000 1.527 97 C CA -3.353 55.644 59.018 -0.035 0.000 1.167 97 C CB 0.549 28.266 27.740 -0.037 0.000 1.938 97 C HN -0.604 7.424 8.230 -0.051 0.171 0.593 98 E N 1.898 122.077 120.200 -0.034 0.000 3.089 98 E HA -0.271 4.127 4.350 -0.043 -0.074 0.226 98 E C -1.093 175.491 176.600 -0.028 0.000 1.083 98 E CA 1.731 58.113 56.400 -0.030 0.000 0.938 98 E CB -0.961 28.732 29.700 -0.011 0.000 0.942 98 E HN 0.073 8.416 8.360 -0.028 0.000 0.549 99 I N 1.310 121.856 120.570 -0.040 0.000 3.351 99 I HA -0.013 4.137 4.170 -0.032 0.000 0.268 99 I C 0.027 176.108 176.117 -0.059 0.000 1.047 99 I CA 0.490 61.764 61.300 -0.042 0.000 1.570 99 I CB 2.298 40.270 38.000 -0.045 0.000 1.877 99 I HN -0.160 8.019 8.210 -0.052 0.000 0.373 100 G N 0.153 108.910 108.800 -0.071 0.000 2.564 100 G HA2 -0.288 3.646 3.960 -0.083 0.000 0.309 100 G HA3 -0.288 3.797 3.960 -0.073 -0.169 0.309 100 G C -2.479 172.335 174.900 -0.143 0.000 1.320 100 G CA 0.286 45.332 45.100 -0.089 0.000 0.941 100 G HN -0.010 8.239 8.290 -0.068 0.000 0.543 101 P HA 0.158 4.675 4.420 -0.069 -0.138 0.274 101 P C -1.456 175.794 177.300 -0.082 0.000 1.291 101 P CA -0.005 62.982 63.100 -0.190 0.000 0.815 101 P CB -0.458 30.878 31.700 -0.608 0.000 0.897 102 I N 1.752 122.310 120.570 -0.020 0.000 2.584 102 I HA -0.080 4.095 4.170 0.008 0.000 0.255 102 I C -0.061 176.137 176.117 0.136 0.000 1.145 102 I CA 1.464 62.776 61.300 0.021 0.000 1.462 102 I CB 0.265 38.251 38.000 -0.024 0.000 1.102 102 I HN 0.128 8.318 8.210 -0.034 0.000 0.433 103 G N -3.421 105.482 108.800 0.172 0.000 2.537 103 G HA2 0.219 4.464 3.960 0.407 0.000 0.323 103 G HA3 0.219 4.354 3.960 0.258 -0.021 0.323 103 G C -3.127 172.093 174.900 0.532 0.000 1.207 103 G CA -1.719 43.583 45.100 0.337 0.000 0.976 103 G HN -0.731 7.623 8.290 0.106 0.000 0.487 104 W N 0.818 122.354 121.300 0.392 0.000 2.656 104 W HA 0.196 5.125 4.660 0.449 0.000 0.327 104 W C -2.482 174.291 176.519 0.424 0.000 1.041 104 W CA -0.356 57.196 57.345 0.346 0.000 1.229 104 W CB 3.383 32.855 29.460 0.020 0.000 1.397 104 W HN 0.193 8.681 8.180 0.728 0.129 0.479 105 H N 7.908 126.798 119.070 -0.300 0.000 2.852 105 H HA 0.488 5.049 4.556 0.009 0.000 0.274 105 H C -0.904 174.029 175.328 -0.657 0.000 1.321 105 H CA -1.427 54.485 56.048 -0.227 0.000 1.582 105 H CB 1.290 31.105 29.762 0.089 0.000 1.699 105 H HN -0.086 7.884 8.280 -0.517 0.000 0.546 106 C N 2.884 121.746 119.300 -0.730 0.000 2.633 106 C HA -0.085 3.924 4.460 -0.752 0.000 0.345 106 C C -0.290 174.566 174.990 -0.223 0.000 1.384 106 C CA -1.410 57.216 59.018 -0.653 0.000 2.418 106 C CB 2.514 29.868 27.740 -0.644 0.000 2.425 106 C HN 0.391 8.103 8.230 -0.863 0.000 0.705 107 L N -1.452 119.649 121.223 -0.203 0.000 2.509 107 L HA -0.030 4.213 4.340 -0.161 0.000 0.222 107 L C 1.192 178.019 176.870 -0.071 0.000 1.123 107 L CA 0.607 55.363 54.840 -0.139 0.000 0.856 107 L CB -0.398 41.579 42.059 -0.136 0.000 0.985 107 L HN 0.489 8.585 8.230 -0.224 0.000 0.456 108 D N -2.122 118.251 120.400 -0.045 0.000 2.178 108 D HA -0.165 4.468 4.640 -0.011 0.000 0.201 108 D C -0.451 175.853 176.300 0.006 0.000 0.980 108 D CA 1.879 55.877 54.000 -0.003 0.000 0.842 108 D CB 0.321 41.142 40.800 0.035 0.000 0.948 108 D HN -0.248 8.036 8.370 -0.066 0.047 0.472 109 D N -1.530 118.879 120.400 0.014 0.000 2.440 109 D HA 0.220 4.852 4.640 -0.013 0.000 0.252 109 D C -0.108 176.187 176.300 -0.008 0.000 1.180 109 D CA -0.288 53.708 54.000 -0.006 0.000 0.894 109 D CB 1.541 42.343 40.800 0.002 0.000 1.111 109 D HN -0.661 7.706 8.370 0.019 0.014 0.544 110 K N 3.151 123.539 120.400 -0.020 0.000 2.574 110 K HA -0.184 4.176 4.320 0.068 0.000 0.193 110 K C -0.413 176.111 176.600 -0.126 0.000 1.035 110 K CA 1.664 57.949 56.287 -0.003 0.000 0.982 110 K CB -0.030 32.447 32.500 -0.038 0.000 0.795 110 K HN 0.397 8.629 8.250 -0.030 0.000 0.491 111 N N -5.088 113.454 118.700 -0.264 0.000 2.159 111 N HA 0.041 4.463 4.740 -0.529 0.000 0.217 111 N C -1.032 174.061 175.510 -0.695 0.000 1.223 111 N CA -0.231 52.559 53.050 -0.433 0.000 0.896 111 N CB 1.025 39.441 38.487 -0.118 0.000 1.064 111 N HN -0.138 8.052 8.380 -0.177 0.084 0.518 112 S N 4.116 119.403 115.700 -0.688 0.000 2.955 112 S HA 0.136 4.315 4.470 -0.485 0.000 0.294 112 S C -1.662 172.362 174.600 -0.959 0.000 1.198 112 S CA 0.651 58.485 58.200 -0.611 0.000 1.008 112 S CB -0.816 62.271 63.200 -0.189 0.000 1.279 112 S HN -0.711 7.165 8.310 -0.515 0.124 0.508 113 F N 4.531 124.200 119.950 -0.467 0.000 2.396 113 F HA 0.063 4.353 4.527 -0.396 0.000 0.343 113 F C -0.637 175.017 175.800 -0.243 0.000 1.104 113 F CA -0.135 57.707 58.000 -0.263 0.000 1.161 113 F CB 0.918 39.974 39.000 0.093 0.000 1.146 113 F HN -0.336 7.691 8.300 -0.456 0.000 0.522 114 Y N 0.637 121.192 120.300 0.426 0.000 2.446 114 Y HA 0.205 5.117 4.550 0.397 -0.125 0.345 114 Y C -0.759 175.442 175.900 0.502 0.000 0.984 114 Y CA -0.949 57.404 58.100 0.422 0.000 1.058 114 Y CB 3.984 42.647 38.460 0.339 0.000 1.220 114 Y HN -0.051 8.577 8.280 0.580 0.000 0.455 115 V N 2.712 123.030 119.914 0.673 0.000 2.276 115 V HA 0.135 4.541 4.120 0.478 0.000 0.268 115 V C -0.605 175.765 176.094 0.460 0.000 1.032 115 V CA -2.358 60.283 62.300 0.570 0.000 0.810 115 V CB -0.477 31.749 31.823 0.672 0.000 1.060 115 V HN 0.462 9.035 8.190 0.675 0.022 0.446 116 A N 7.839 130.929 122.820 0.450 0.000 2.573 116 A HA -0.262 4.174 4.320 -0.042 -0.141 0.266 116 A C 0.286 177.881 177.584 0.019 0.000 1.007 116 A CA 1.022 53.160 52.037 0.169 0.000 0.878 116 A CB -0.787 18.300 19.000 0.146 0.000 0.886 116 A HN 0.060 8.514 8.150 0.507 0.000 0.507 117 L N 4.498 125.604 121.223 -0.195 0.000 1.933 117 L HA -0.384 3.980 4.340 0.040 0.000 0.220 117 L C 2.450 179.378 176.870 0.096 0.000 1.078 117 L CA 3.867 58.653 54.840 -0.090 0.000 0.773 117 L CB -0.321 41.550 42.059 -0.312 0.000 0.890 117 L HN -0.262 7.703 8.230 -0.442 0.000 0.434 118 E N -3.144 117.041 120.200 -0.025 0.000 2.333 118 E HA -0.321 4.059 4.350 0.050 0.000 0.200 118 E C 1.381 177.977 176.600 -0.007 0.000 1.010 118 E CA 1.990 58.390 56.400 0.000 0.000 0.841 118 E CB -0.219 29.453 29.700 -0.048 0.000 0.757 118 E HN 0.022 8.306 8.360 -0.126 0.000 0.508 119 R N -2.188 118.308 120.500 -0.007 0.000 2.449 119 R HA 0.007 4.330 4.340 -0.029 0.000 0.262 119 R C -1.072 175.226 176.300 -0.004 0.000 1.006 119 R CA 0.093 56.187 56.100 -0.010 0.000 1.104 119 R CB 0.167 30.467 30.300 0.001 0.000 1.206 119 R HN -0.708 7.366 8.270 -0.012 0.189 0.538 120 V N -8.733 111.168 119.914 -0.022 0.000 3.232 120 V HA 0.299 4.368 4.120 -0.084 0.000 0.303 120 V C -2.574 173.324 176.094 -0.325 0.000 1.311 120 V CA -2.597 59.634 62.300 -0.114 0.000 1.061 120 V CB 2.865 34.672 31.823 -0.026 0.000 1.085 120 V HN -0.492 7.590 8.190 0.001 0.109 0.447 121 S N -1.035 114.445 115.700 -0.366 0.000 2.693 121 S HA 0.199 4.523 4.470 -0.243 0.000 0.276 121 S C -0.952 173.253 174.600 -0.658 0.000 1.192 121 S CA -1.434 56.555 58.200 -0.351 0.000 0.994 121 S CB 0.947 64.061 63.200 -0.143 0.000 1.012 121 S HN 0.094 8.256 8.310 -0.247 0.000 0.550 122 H N 0.838 119.959 119.070 0.085 0.000 3.240 122 H HA 0.668 5.577 4.556 0.087 -0.300 0.329 122 H C -1.128 174.230 175.328 0.051 0.000 1.024 122 H CA -0.548 55.555 56.048 0.092 0.000 1.487 122 H CB 2.587 32.440 29.762 0.151 0.000 1.909 122 H HN 0.392 8.662 8.280 -0.017 0.000 0.465 123 E N 0.000 120.282 120.200 0.136 0.000 2.725 123 E HA 0.000 4.395 4.350 0.075 0.000 0.291 123 E CA 0.000 56.444 56.400 0.073 0.000 0.976 123 E CB 0.000 29.723 29.700 0.039 0.000 0.812 123 E HN 0.000 8.438 8.360 0.130 0.000 0.440