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 2db1_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSGMML GPEGGEGYVV KLRGLPWSCS IEDVQNFLSD CTIHDGVAGV DATA SEQUENCE HFIYTREGRQ SGEAFVELES EDDVKLALKK DRESMGHRYI EVFKSHRTEM DATA SEQUENCE DWVLKHSGPN SASGPSSG 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 -6 G C 0.000 174.907 174.900 0.012 0.000 0.946 -6 G CA 0.000 45.106 45.100 0.010 0.000 0.502 -5 S N 4.378 120.085 115.700 0.012 0.000 2.567 -5 S HA 0.385 4.862 4.470 0.012 0.000 0.262 -5 S C -0.604 174.006 174.600 0.016 0.000 1.237 -5 S CA -0.224 57.983 58.200 0.012 0.000 1.093 -5 S CB 0.034 63.239 63.200 0.008 0.000 1.095 -5 S HN 0.182 8.499 8.310 0.011 0.000 0.489 -4 S N 2.598 118.311 115.700 0.021 0.000 2.667 -4 S HA 0.373 4.859 4.470 0.027 0.000 0.292 -4 S C -0.550 174.072 174.600 0.037 0.000 1.126 -4 S CA -0.689 57.529 58.200 0.030 0.000 0.881 -4 S CB 1.614 64.836 63.200 0.036 0.000 1.132 -4 S HN -0.043 8.280 8.310 0.021 0.000 0.492 -3 G N 2.126 110.956 108.800 0.051 0.000 3.391 -3 G HA2 -0.198 3.808 3.960 0.077 0.000 0.675 -3 G HA3 -0.198 3.802 3.960 0.067 0.000 0.675 -3 G C 0.114 175.023 174.900 0.015 0.000 0.899 -3 G CA -0.172 44.961 45.100 0.055 0.000 0.755 -3 G HN 0.264 8.588 8.290 0.056 0.000 0.475 -2 S N 2.969 118.660 115.700 -0.015 0.000 3.517 -2 S HA -0.010 4.447 4.470 -0.020 0.000 0.284 -2 S C 1.014 175.593 174.600 -0.035 0.000 1.260 -2 S CA -0.249 57.931 58.200 -0.033 0.000 0.975 -2 S CB -0.614 62.551 63.200 -0.058 0.000 1.540 -2 S HN 0.313 8.608 8.310 -0.026 0.000 0.506 -1 S N 6.709 122.400 115.700 -0.016 0.000 2.369 -1 S HA -0.212 4.253 4.470 -0.008 0.000 0.225 -1 S C -0.399 174.188 174.600 -0.022 0.000 1.043 -1 S CA 1.727 59.919 58.200 -0.012 0.000 1.074 -1 S CB 0.481 63.679 63.200 -0.003 0.000 0.962 -1 S HN 0.038 8.321 8.310 -0.008 0.022 0.433 0 G N -1.413 107.374 108.800 -0.021 0.000 2.238 0 G HA2 -0.074 3.867 3.960 -0.031 0.000 0.276 0 G HA3 -0.074 3.873 3.960 -0.021 0.000 0.276 0 G C -2.185 172.704 174.900 -0.018 0.000 1.744 0 G CA -0.099 44.987 45.100 -0.023 0.000 0.912 0 G HN -0.622 7.657 8.290 -0.018 0.000 0.744 1 M N 3.796 123.385 119.600 -0.020 0.000 2.365 1 M HA 0.331 4.803 4.480 -0.013 0.000 0.288 1 M C -1.730 174.561 176.300 -0.016 0.000 1.152 1 M CA -0.446 54.844 55.300 -0.016 0.000 0.948 1 M CB 2.806 35.397 32.600 -0.016 0.000 1.729 1 M HN 0.209 8.484 8.290 -0.024 0.000 0.487 2 M N 4.076 123.669 119.600 -0.013 0.000 2.556 2 M HA 0.374 4.846 4.480 -0.013 0.000 0.259 2 M C -0.188 176.105 176.300 -0.011 0.000 1.175 2 M CA 0.932 56.226 55.300 -0.011 0.000 1.202 2 M CB 0.866 33.461 32.600 -0.009 0.000 1.298 2 M HN 0.159 8.442 8.290 -0.011 0.000 0.492 3 L N -1.084 120.133 121.223 -0.010 0.000 2.543 3 L HA -0.289 4.046 4.340 -0.009 0.000 0.285 3 L C 0.289 177.152 176.870 -0.011 0.000 1.236 3 L CA 0.907 55.741 54.840 -0.009 0.000 0.871 3 L CB -0.402 41.652 42.059 -0.008 0.000 1.121 3 L HN -0.459 7.766 8.230 -0.009 0.000 0.501 4 G N 1.849 110.643 108.800 -0.011 0.000 2.512 4 G HA2 -0.138 3.815 3.960 -0.012 0.000 0.254 4 G HA3 -0.138 3.814 3.960 -0.013 0.000 0.254 4 G C -2.364 172.527 174.900 -0.014 0.000 1.199 4 G CA -0.609 44.484 45.100 -0.012 0.000 0.941 4 G HN 0.156 8.440 8.290 -0.010 0.000 0.569 5 P HA -0.044 4.364 4.420 -0.019 0.000 0.269 5 P C -1.473 175.813 177.300 -0.022 0.000 1.263 5 P CA -0.420 62.667 63.100 -0.021 0.000 0.813 5 P CB -0.041 31.643 31.700 -0.027 0.000 0.868 6 E N 4.942 125.132 120.200 -0.017 0.000 3.250 6 E HA -0.371 3.970 4.350 -0.015 0.000 0.244 6 E C 1.040 177.626 176.600 -0.023 0.000 0.931 6 E CA 0.932 57.323 56.400 -0.016 0.000 0.954 6 E CB 0.145 29.840 29.700 -0.008 0.000 0.894 6 E HN 0.048 8.400 8.360 -0.014 0.000 0.560 7 G N 6.562 115.347 108.800 -0.026 0.000 3.515 7 G HA2 0.257 4.191 3.960 -0.043 0.000 0.288 7 G HA3 0.257 4.196 3.960 -0.036 0.000 0.288 7 G C -1.375 173.502 174.900 -0.038 0.000 1.012 7 G CA -0.444 44.635 45.100 -0.036 0.000 1.689 7 G HN -0.067 8.210 8.290 -0.023 0.000 0.572 8 G N 2.226 111.006 108.800 -0.033 0.000 4.637 8 G HA2 0.249 4.180 3.960 -0.048 0.000 0.294 8 G HA3 0.249 4.193 3.960 -0.027 0.000 0.294 8 G C -1.379 173.500 174.900 -0.035 0.000 1.215 8 G CA -0.298 44.781 45.100 -0.036 0.000 0.943 8 G HN -0.641 7.592 8.290 -0.025 0.042 0.572 9 E N 0.031 120.203 120.200 -0.046 0.000 2.283 9 E HA 0.163 4.528 4.350 0.024 0.000 0.267 9 E C -1.837 174.694 176.600 -0.115 0.000 1.045 9 E CA -0.774 55.611 56.400 -0.026 0.000 0.884 9 E CB 1.483 31.179 29.700 -0.007 0.000 1.106 9 E HN -0.824 7.500 8.360 -0.061 0.000 0.408 10 G N 0.881 109.618 108.800 -0.105 0.000 2.659 10 G HA2 0.065 3.779 3.960 -0.410 0.000 0.296 10 G HA3 0.065 3.920 3.960 -0.175 0.000 0.296 10 G C -1.326 173.497 174.900 -0.129 0.000 1.369 10 G CA -0.394 44.573 45.100 -0.222 0.000 0.937 10 G HN 0.140 8.517 8.290 -0.016 -0.096 0.485 11 Y N -0.273 120.044 120.300 0.029 0.000 2.846 11 Y HA -0.229 4.356 4.550 0.059 0.000 0.352 11 Y C -1.096 174.838 175.900 0.056 0.000 1.298 11 Y CA 1.051 59.179 58.100 0.046 0.000 1.634 11 Y CB -1.262 37.220 38.460 0.036 0.000 1.214 11 Y HN 0.231 8.099 8.280 -0.687 0.000 0.529 12 V N 3.222 123.262 119.914 0.209 0.000 3.114 12 V HA 0.801 5.196 4.120 0.162 -0.177 0.308 12 V C -1.334 174.841 176.094 0.136 0.000 1.168 12 V CA -2.065 60.334 62.300 0.165 0.000 1.015 12 V CB 4.994 36.909 31.823 0.154 0.000 1.050 12 V HN -0.166 8.156 8.190 0.220 0.000 0.433 13 V N -3.023 116.943 119.914 0.086 0.000 2.971 13 V HA 0.697 4.948 4.120 0.017 -0.120 0.309 13 V C -2.583 173.404 176.094 -0.179 0.000 1.130 13 V CA -2.997 59.300 62.300 -0.005 0.000 0.964 13 V CB 3.739 35.565 31.823 0.005 0.000 1.029 13 V HN 0.492 8.745 8.190 0.104 0.000 0.427 14 K N 4.240 124.466 120.400 -0.291 0.000 2.307 14 K HA 0.364 4.306 4.320 -0.837 -0.125 0.263 14 K C -1.802 174.629 176.600 -0.281 0.000 0.973 14 K CA -1.773 54.168 56.287 -0.576 0.000 0.846 14 K CB 2.246 34.273 32.500 -0.788 0.000 1.100 14 K HN 0.726 8.782 8.250 -0.136 0.112 0.438 15 L N 6.514 127.546 121.223 -0.319 0.000 2.282 15 L HA 0.600 4.959 4.340 -0.297 -0.197 0.288 15 L C -1.247 175.512 176.870 -0.184 0.000 1.033 15 L CA -1.089 53.579 54.840 -0.288 0.000 0.807 15 L CB 1.468 43.291 42.059 -0.395 0.000 1.209 15 L HN 0.696 8.579 8.230 -0.389 0.114 0.423 16 R N 3.524 123.951 120.500 -0.122 0.000 2.854 16 R HA 0.294 4.634 4.340 0.001 0.000 0.271 16 R C -0.134 176.152 176.300 -0.023 0.000 0.996 16 R CA -1.825 54.278 56.100 0.005 0.000 0.961 16 R CB 3.356 33.791 30.300 0.225 0.000 1.182 16 R HN 0.679 8.702 8.270 -0.213 0.119 0.479 17 G N 1.305 110.124 108.800 0.032 0.000 2.159 17 G HA2 -0.390 3.613 3.960 0.072 0.000 0.256 17 G HA3 -0.390 3.725 3.960 0.043 -0.130 0.256 17 G C -0.667 174.243 174.900 0.017 0.000 0.977 17 G CA 0.141 45.267 45.100 0.043 0.000 0.652 17 G HN 0.473 8.798 8.290 0.059 0.000 0.531 18 L N 0.139 121.361 121.223 -0.001 0.000 2.461 18 L HA 0.073 4.379 4.340 -0.058 0.000 0.272 18 L C -1.022 175.893 176.870 0.077 0.000 1.197 18 L CA -1.777 53.063 54.840 -0.001 0.000 0.836 18 L CB -0.416 41.654 42.059 0.019 0.000 1.105 18 L HN -0.800 7.371 8.230 -0.005 0.055 0.477 19 P HA 0.074 4.550 4.420 0.093 0.000 0.271 19 P C 0.135 177.573 177.300 0.230 0.000 1.218 19 P CA -0.556 62.598 63.100 0.089 0.000 0.780 19 P CB 0.849 32.528 31.700 -0.035 0.000 0.901 20 W N 1.226 122.511 121.300 -0.025 0.000 2.480 20 W HA -0.076 4.542 4.660 -0.070 0.000 0.257 20 W C 0.574 177.056 176.519 -0.060 0.000 1.235 20 W CA 1.555 58.874 57.345 -0.042 0.000 1.218 20 W CB -0.499 28.954 29.460 -0.011 0.000 1.131 20 W HN 0.349 8.759 8.180 0.385 0.000 0.606 21 S N -2.277 113.524 115.700 0.168 0.000 2.602 21 S HA 0.002 4.497 4.470 0.043 0.000 0.240 21 S C -0.769 173.831 174.600 0.001 0.000 0.992 21 S CA -0.813 57.429 58.200 0.070 0.000 0.971 21 S CB -0.285 62.974 63.200 0.098 0.000 0.855 21 S HN -0.466 7.872 8.310 0.183 0.082 0.481 22 C N 2.451 121.739 119.300 -0.021 0.000 2.648 22 C HA -0.126 4.353 4.460 0.032 0.000 0.419 22 C C -0.382 174.501 174.990 -0.178 0.000 1.352 22 C CA 0.468 59.480 59.018 -0.011 0.000 1.816 22 C CB 0.234 28.048 27.740 0.124 0.000 2.598 22 C HN -0.234 7.822 8.230 0.010 0.180 0.598 23 S N 6.464 122.157 115.700 -0.012 0.000 2.600 23 S HA 0.330 4.615 4.470 -0.308 0.000 0.300 23 S C 0.768 175.525 174.600 0.261 0.000 1.087 23 S CA -1.830 56.351 58.200 -0.032 0.000 0.965 23 S CB 3.556 66.748 63.200 -0.014 0.000 1.089 23 S HN -0.308 8.196 8.310 0.072 -0.150 0.496 24 I N 3.726 124.497 120.570 0.336 0.000 2.229 24 I HA -0.579 3.866 4.170 0.459 0.000 0.250 24 I C 1.496 177.718 176.117 0.175 0.000 1.096 24 I CA 4.660 66.163 61.300 0.339 0.000 1.358 24 I CB -0.219 37.910 38.000 0.215 0.000 1.047 24 I HN 0.718 9.052 8.210 0.206 0.000 0.422 25 E N -0.194 120.081 120.200 0.125 0.000 2.038 25 E HA -0.364 4.178 4.350 0.072 -0.149 0.195 25 E C 2.442 179.102 176.600 0.099 0.000 1.000 25 E CA 4.079 60.531 56.400 0.087 0.000 0.803 25 E CB -0.798 28.939 29.700 0.062 0.000 0.750 25 E HN 0.368 8.779 8.360 0.114 0.018 0.448 26 D N -0.533 119.935 120.400 0.115 0.000 2.133 26 D HA -0.249 4.455 4.640 0.106 0.000 0.195 26 D C 2.696 179.081 176.300 0.142 0.000 0.997 26 D CA 3.159 57.230 54.000 0.119 0.000 0.840 26 D CB -0.330 40.535 40.800 0.108 0.000 0.947 26 D HN -0.437 7.933 8.370 0.116 0.070 0.452 27 V N 0.239 120.226 119.914 0.123 0.000 2.270 27 V HA -0.626 3.504 4.120 0.018 0.000 0.245 27 V C 1.744 177.905 176.094 0.112 0.000 1.043 27 V CA 4.505 66.841 62.300 0.059 0.000 1.014 27 V CB -0.225 31.560 31.823 -0.062 0.000 0.645 27 V HN -0.616 7.579 8.190 0.164 0.093 0.447 28 Q N -1.092 118.759 119.800 0.084 0.000 2.096 28 Q HA -0.486 3.889 4.340 0.058 0.000 0.208 28 Q C 2.553 178.601 176.000 0.079 0.000 0.993 28 Q CA 3.728 59.573 55.803 0.069 0.000 0.862 28 Q CB -0.172 28.597 28.738 0.051 0.000 0.915 28 Q HN 0.228 8.548 8.270 0.083 0.000 0.416 29 N N -1.919 116.833 118.700 0.086 0.000 2.188 29 N HA -0.257 4.504 4.740 0.034 0.000 0.184 29 N C 2.526 178.080 175.510 0.074 0.000 1.018 29 N CA 2.934 56.022 53.050 0.063 0.000 0.858 29 N CB 0.183 38.703 38.487 0.055 0.000 0.989 29 N HN -0.366 8.069 8.380 0.092 0.000 0.426 30 F N 2.749 122.686 119.950 -0.022 0.000 2.095 30 F HA -0.323 4.179 4.527 -0.041 0.000 0.298 30 F C -0.472 175.303 175.800 -0.042 0.000 1.104 30 F CA 3.069 61.047 58.000 -0.037 0.000 1.232 30 F CB 0.536 39.511 39.000 -0.042 0.000 0.987 30 F HN -0.315 8.055 8.300 0.259 0.085 0.475 31 L N -4.754 116.614 121.223 0.241 0.000 2.928 31 L HA 0.073 4.443 4.340 0.049 0.000 0.236 31 L C 1.034 177.919 176.870 0.024 0.000 1.290 31 L CA -1.014 53.899 54.840 0.122 0.000 1.099 31 L CB -1.647 40.513 42.059 0.167 0.000 1.437 31 L HN 0.176 8.576 8.230 0.284 0.000 0.493 32 S N 1.889 117.575 115.700 -0.022 0.000 2.359 32 S HA -0.373 4.094 4.470 -0.004 0.000 0.222 32 S C 0.508 175.089 174.600 -0.031 0.000 1.038 32 S CA 3.284 61.468 58.200 -0.026 0.000 1.051 32 S CB -0.009 63.163 63.200 -0.047 0.000 0.944 32 S HN -0.596 7.581 8.310 -0.055 0.100 0.433 33 D N -2.542 117.825 120.400 -0.055 0.000 2.322 33 D HA -0.199 4.414 4.640 -0.045 0.000 0.210 33 D C 0.104 176.385 176.300 -0.032 0.000 0.983 33 D CA 1.464 55.435 54.000 -0.049 0.000 0.902 33 D CB -0.406 40.354 40.800 -0.067 0.000 0.905 33 D HN 0.338 8.658 8.370 -0.083 0.000 0.483 34 C N -1.532 117.757 119.300 -0.017 0.000 2.366 34 C HA 0.205 4.782 4.460 -0.017 -0.127 0.345 34 C C 0.136 175.131 174.990 0.009 0.000 1.209 34 C CA -1.875 57.141 59.018 -0.003 0.000 2.050 34 C CB 1.744 29.494 27.740 0.016 0.000 2.359 34 C HN -0.316 7.696 8.230 -0.015 0.209 0.527 35 T N 7.526 122.087 114.554 0.011 0.000 3.281 35 T HA 0.091 4.452 4.350 0.019 0.000 0.359 35 T C -0.973 173.760 174.700 0.055 0.000 1.459 35 T CA -0.288 61.827 62.100 0.025 0.000 1.114 35 T CB -0.534 68.345 68.868 0.019 0.000 1.162 35 T HN 0.300 8.969 8.240 0.000 -0.429 0.665 36 I N 4.940 125.544 120.570 0.057 0.000 2.845 36 I HA -0.371 4.086 4.170 0.109 -0.221 0.296 36 I C 0.394 176.574 176.117 0.104 0.000 1.216 36 I CA 1.137 62.488 61.300 0.084 0.000 1.438 36 I CB 0.437 38.471 38.000 0.057 0.000 1.342 36 I HN -0.346 7.890 8.210 0.042 0.000 0.577 37 H N 9.135 128.241 119.070 0.060 0.000 2.690 37 H HA -0.019 4.569 4.556 0.053 0.000 0.314 37 H C -0.240 175.116 175.328 0.047 0.000 1.069 37 H CA 1.165 57.250 56.048 0.060 0.000 1.436 37 H CB 1.016 30.827 29.762 0.082 0.000 1.462 37 H HN -0.103 8.201 8.280 0.258 0.130 0.511 38 D N 3.629 123.713 120.400 -0.526 0.000 3.012 38 D HA -0.445 3.995 4.640 -0.333 0.000 0.222 38 D C 0.372 176.582 176.300 -0.149 0.000 1.167 38 D CA 0.711 54.476 54.000 -0.391 0.000 0.854 38 D CB -1.756 38.770 40.800 -0.457 0.000 1.107 38 D HN 0.562 8.664 8.370 -0.447 0.000 0.421 39 G N -1.380 107.369 108.800 -0.085 0.000 2.684 39 G HA2 -0.496 3.457 3.960 -0.012 0.000 0.342 39 G HA3 -0.496 3.444 3.960 -0.033 0.000 0.342 39 G C 0.407 175.290 174.900 -0.029 0.000 1.316 39 G CA 1.220 46.299 45.100 -0.035 0.000 0.994 39 G HN -0.664 7.540 8.290 -0.086 0.034 0.541 40 V N -0.652 119.250 119.914 -0.020 0.000 2.428 40 V HA -0.334 3.787 4.120 0.002 0.000 0.255 40 V C 1.001 177.066 176.094 -0.047 0.000 1.080 40 V CA 2.912 65.204 62.300 -0.014 0.000 1.083 40 V CB -0.284 31.538 31.823 -0.000 0.000 0.665 40 V HN 0.083 8.264 8.190 -0.016 0.000 0.461 41 A N -2.586 120.200 122.820 -0.057 0.000 2.310 41 A HA -0.011 4.261 4.320 -0.081 0.000 0.230 41 A C -0.280 177.272 177.584 -0.053 0.000 1.294 41 A CA 0.419 52.416 52.037 -0.066 0.000 0.898 41 A CB -1.106 17.864 19.000 -0.050 0.000 0.917 41 A HN 0.344 8.363 8.150 -0.054 0.099 0.491 42 G N -3.390 105.375 108.800 -0.059 0.000 3.146 42 G HA2 0.267 4.336 3.960 0.182 0.000 0.238 42 G HA3 0.267 4.491 3.960 0.108 -0.200 0.238 42 G C -1.670 173.216 174.900 -0.024 0.000 1.022 42 G CA -0.211 44.920 45.100 0.051 0.000 0.880 42 G HN 0.210 8.253 8.290 -0.071 0.204 0.533 43 V N 2.351 122.161 119.914 -0.173 0.000 2.407 43 V HA 0.174 4.368 4.120 -0.073 -0.118 0.278 43 V C -0.876 175.004 176.094 -0.357 0.000 1.037 43 V CA 0.017 62.206 62.300 -0.185 0.000 0.900 43 V CB 1.071 32.800 31.823 -0.156 0.000 0.983 43 V HN -0.913 7.180 8.190 -0.162 0.000 0.459 44 H N 8.484 127.514 119.070 -0.066 0.000 2.762 44 H HA 0.329 4.940 4.556 0.092 0.000 0.310 44 H C -1.671 173.649 175.328 -0.013 0.000 1.004 44 H CA -1.605 54.450 56.048 0.012 0.000 1.267 44 H CB 1.653 31.411 29.762 -0.007 0.000 1.437 44 H HN 0.945 9.147 8.280 0.059 0.113 0.498 45 F N 2.605 122.671 119.950 0.194 0.000 2.382 45 F HA -0.100 4.462 4.527 0.059 0.000 0.331 45 F C -0.208 175.674 175.800 0.138 0.000 1.121 45 F CA 0.789 58.858 58.000 0.115 0.000 1.183 45 F CB 0.951 39.986 39.000 0.058 0.000 1.207 45 F HN 0.354 8.941 8.300 0.478 0.000 0.555 46 I N 0.139 120.800 120.570 0.151 0.000 2.359 46 I HA 0.056 4.340 4.170 0.191 0.000 0.294 46 I C -1.002 175.033 176.117 -0.137 0.000 0.987 46 I CA -1.538 59.816 61.300 0.090 0.000 1.225 46 I CB -0.203 37.844 38.000 0.079 0.000 1.366 46 I HN 0.635 8.835 8.210 0.113 0.078 0.466 47 Y N 7.937 128.245 120.300 0.013 0.000 2.602 47 Y HA 0.553 5.218 4.550 -0.065 -0.154 0.342 47 Y C -0.522 175.357 175.900 -0.035 0.000 1.029 47 Y CA -1.678 56.401 58.100 -0.034 0.000 1.080 47 Y CB 3.837 42.273 38.460 -0.039 0.000 1.284 47 Y HN 0.637 9.101 8.280 0.306 0.000 0.485 48 T N -1.209 113.402 114.554 0.095 0.000 2.881 48 T HA 0.208 4.590 4.350 0.053 0.000 0.278 48 T C 1.150 175.886 174.700 0.060 0.000 0.982 48 T CA -2.566 59.564 62.100 0.049 0.000 0.989 48 T CB 2.412 71.278 68.868 -0.003 0.000 1.058 48 T HN 0.109 8.395 8.240 0.077 0.000 0.529 49 R N -1.750 118.779 120.500 0.049 0.000 2.293 49 R HA -0.222 4.318 4.340 0.047 -0.171 0.219 49 R C 0.068 176.383 176.300 0.025 0.000 1.091 49 R CA 1.653 57.778 56.100 0.042 0.000 1.004 49 R CB -1.293 29.031 30.300 0.041 0.000 0.865 49 R HN 0.260 8.559 8.270 0.048 0.000 0.469 50 E N -2.513 117.699 120.200 0.019 0.000 2.166 50 E HA -0.059 4.296 4.350 0.008 0.000 0.192 50 E C 0.598 177.199 176.600 0.002 0.000 0.967 50 E CA 0.599 57.003 56.400 0.007 0.000 0.840 50 E CB 0.923 30.624 29.700 0.001 0.000 0.795 50 E HN -0.762 7.537 8.360 0.020 0.072 0.470 51 G N -2.975 105.834 108.800 0.014 0.000 2.148 51 G HA2 -0.285 3.694 3.960 0.032 0.000 0.120 51 G HA3 -0.285 3.670 3.960 -0.007 0.000 0.120 51 G C -0.844 174.089 174.900 0.055 0.000 1.034 51 G CA -0.385 44.729 45.100 0.024 0.000 0.710 51 G HN -0.576 7.638 8.290 0.023 0.090 0.495 52 R N -1.330 119.164 120.500 -0.010 0.000 2.700 52 R HA 0.263 4.501 4.340 -0.169 0.000 0.253 52 R C -1.197 174.937 176.300 -0.277 0.000 1.091 52 R CA -2.402 53.581 56.100 -0.196 0.000 1.104 52 R CB 2.132 32.198 30.300 -0.389 0.000 1.202 52 R HN -0.295 7.966 8.270 -0.016 0.000 0.532 53 Q N 1.005 120.431 119.800 -0.623 0.000 2.503 53 Q HA 0.162 4.021 4.340 -0.802 0.000 0.227 53 Q C 0.318 175.954 176.000 -0.607 0.000 1.109 53 Q CA -0.639 54.744 55.803 -0.701 0.000 0.922 53 Q CB 0.495 28.853 28.738 -0.634 0.000 1.249 53 Q HN 0.357 8.129 8.270 -0.829 0.000 0.530 54 S N 3.635 119.124 115.700 -0.353 0.000 2.420 54 S HA -0.227 4.159 4.470 -0.139 0.000 0.237 54 S C 1.096 175.667 174.600 -0.048 0.000 1.023 54 S CA 1.968 60.076 58.200 -0.154 0.000 0.991 54 S CB 0.373 63.533 63.200 -0.067 0.000 0.792 54 S HN 0.417 8.526 8.310 -0.334 0.000 0.488 55 G N 1.120 109.874 108.800 -0.076 0.000 2.481 55 G HA2 -0.264 3.729 3.960 0.054 0.000 0.200 55 G HA3 -0.264 3.747 3.960 0.084 0.000 0.200 55 G C -0.964 173.945 174.900 0.014 0.000 1.012 55 G CA -0.466 44.651 45.100 0.028 0.000 0.676 55 G HN -0.504 7.653 8.290 -0.174 0.029 0.488 56 E N 3.899 124.098 120.200 -0.002 0.000 2.398 56 E HA 0.207 4.762 4.350 -0.046 -0.233 0.263 56 E C -1.793 174.795 176.600 -0.021 0.000 1.046 56 E CA 0.371 56.759 56.400 -0.020 0.000 0.908 56 E CB 0.993 30.699 29.700 0.011 0.000 0.963 56 E HN -0.687 7.606 8.360 -0.005 0.064 0.431 57 A N 2.089 124.833 122.820 -0.126 0.000 2.500 57 A HA 0.470 4.898 4.320 -0.008 -0.113 0.288 57 A C -1.876 175.580 177.584 -0.213 0.000 1.045 57 A CA -0.286 51.639 52.037 -0.187 0.000 0.830 57 A CB 2.698 21.359 19.000 -0.565 0.000 1.337 57 A HN 0.233 8.257 8.150 -0.211 0.000 0.400 58 F N 3.184 123.027 119.950 -0.178 0.000 2.380 58 F HA 0.869 5.550 4.527 -0.102 -0.216 0.325 58 F C -0.050 175.699 175.800 -0.084 0.000 1.136 58 F CA -1.429 56.504 58.000 -0.112 0.000 1.171 58 F CB 2.460 41.397 39.000 -0.105 0.000 1.230 58 F HN 0.760 9.340 8.300 0.468 0.000 0.554 59 V N -1.404 118.589 119.914 0.132 0.000 2.711 59 V HA 0.306 4.658 4.120 0.123 -0.158 0.304 59 V C -1.212 174.970 176.094 0.147 0.000 1.097 59 V CA -0.925 61.434 62.300 0.100 0.000 0.906 59 V CB 3.574 35.398 31.823 0.001 0.000 1.015 59 V HN 0.670 8.938 8.190 0.130 0.000 0.427 60 E N 5.613 125.927 120.200 0.190 0.000 2.343 60 E HA 0.360 4.942 4.350 0.166 -0.133 0.269 60 E C -0.412 176.300 176.600 0.187 0.000 1.047 60 E CA -0.706 55.808 56.400 0.190 0.000 0.874 60 E CB 1.954 31.790 29.700 0.226 0.000 1.033 60 E HN 0.363 8.743 8.360 0.215 0.109 0.409 61 L N 1.671 123.013 121.223 0.197 0.000 2.271 61 L HA 0.140 4.661 4.340 0.149 -0.091 0.265 61 L C -0.749 176.256 176.870 0.225 0.000 1.013 61 L CA -1.467 53.482 54.840 0.182 0.000 0.820 61 L CB 1.561 43.704 42.059 0.140 0.000 1.352 61 L HN 0.612 8.966 8.230 0.205 0.000 0.443 62 E N -0.418 119.879 120.200 0.162 0.000 2.127 62 E HA 0.022 4.516 4.350 0.240 0.000 0.191 62 E C 0.410 177.109 176.600 0.165 0.000 0.964 62 E CA 1.300 57.804 56.400 0.174 0.000 0.832 62 E CB 1.804 31.571 29.700 0.111 0.000 0.790 62 E HN 0.078 8.690 8.360 0.097 -0.194 0.465 63 S N -2.645 113.030 115.700 -0.042 0.000 2.732 63 S HA 0.298 4.734 4.470 -0.057 0.000 0.293 63 S C -0.873 172.989 174.600 -1.230 0.000 1.159 63 S CA -1.225 56.768 58.200 -0.346 0.000 0.847 63 S CB 2.092 65.190 63.200 -0.170 0.000 1.169 63 S HN -0.315 8.307 8.310 -0.074 -0.356 0.501 64 E N 1.389 120.597 120.200 -1.654 0.000 2.017 64 E HA -0.407 2.716 4.350 -2.044 0.000 0.193 64 E C 1.287 177.581 176.600 -0.511 0.000 0.997 64 E CA 3.882 59.490 56.400 -1.320 0.000 0.804 64 E CB -0.015 29.423 29.700 -0.436 0.000 0.757 64 E HN 0.530 8.284 8.360 -1.011 0.000 0.448 65 D N -1.339 118.875 120.400 -0.310 0.000 2.191 65 D HA -0.348 4.221 4.640 -0.119 0.000 0.190 65 D C 1.921 178.135 176.300 -0.143 0.000 1.007 65 D CA 3.956 57.857 54.000 -0.164 0.000 0.865 65 D CB -0.956 39.773 40.800 -0.117 0.000 0.929 65 D HN 0.308 8.496 8.370 -0.302 0.000 0.447 66 D N -1.253 119.043 120.400 -0.173 0.000 2.133 66 D HA -0.284 4.316 4.640 -0.067 0.000 0.192 66 D C 2.652 178.913 176.300 -0.065 0.000 1.001 66 D CA 3.483 57.423 54.000 -0.099 0.000 0.844 66 D CB -0.500 40.251 40.800 -0.080 0.000 0.944 66 D HN -0.435 7.788 8.370 -0.235 0.005 0.447 67 V N 0.275 120.138 119.914 -0.085 0.000 2.233 67 V HA -0.678 3.460 4.120 0.031 0.000 0.247 67 V C 1.620 177.712 176.094 -0.003 0.000 1.050 67 V CA 4.953 67.251 62.300 -0.004 0.000 1.010 67 V CB -0.205 31.648 31.823 0.049 0.000 0.637 67 V HN 0.323 8.300 8.190 -0.189 0.099 0.444 68 K N -1.398 118.987 120.400 -0.024 0.000 2.074 68 K HA -0.395 3.927 4.320 0.004 0.000 0.209 68 K C 2.516 179.105 176.600 -0.018 0.000 1.048 68 K CA 3.094 59.373 56.287 -0.014 0.000 0.926 68 K CB -0.348 32.138 32.500 -0.023 0.000 0.713 68 K HN -0.873 7.346 8.250 -0.052 0.000 0.444 69 L N -2.491 118.714 121.223 -0.031 0.000 2.027 69 L HA -0.276 4.044 4.340 -0.034 0.000 0.206 69 L C 2.398 179.253 176.870 -0.025 0.000 1.074 69 L CA 2.571 57.391 54.840 -0.033 0.000 0.745 69 L CB -0.246 41.789 42.059 -0.041 0.000 0.898 69 L HN -0.208 7.912 8.230 -0.042 0.085 0.433 70 A N 0.772 123.587 122.820 -0.008 0.000 1.917 70 A HA -0.272 4.060 4.320 0.020 0.000 0.219 70 A C 2.428 180.019 177.584 0.013 0.000 1.182 70 A CA 2.914 54.961 52.037 0.017 0.000 0.633 70 A CB -0.525 18.496 19.000 0.035 0.000 0.819 70 A HN 0.453 8.490 8.150 -0.010 0.107 0.448 71 L N -4.872 116.353 121.223 0.003 0.000 2.349 71 L HA -0.414 3.916 4.340 -0.016 0.000 0.220 71 L C 2.090 178.950 176.870 -0.016 0.000 1.130 71 L CA 2.054 56.891 54.840 -0.005 0.000 0.791 71 L CB -0.835 41.229 42.059 0.009 0.000 0.918 71 L HN -0.129 8.100 8.230 0.006 0.005 0.444 72 K N -2.021 118.366 120.400 -0.023 0.000 2.366 72 K HA -0.175 4.128 4.320 -0.029 0.000 0.198 72 K C 0.975 177.542 176.600 -0.055 0.000 1.044 72 K CA 1.482 57.746 56.287 -0.037 0.000 0.973 72 K CB -0.136 32.337 32.500 -0.046 0.000 0.767 72 K HN -0.106 7.921 8.250 -0.021 0.210 0.475 73 K N -2.953 117.416 120.400 -0.052 0.000 2.522 73 K HA 0.114 4.331 4.320 -0.171 0.000 0.194 73 K C -0.624 176.003 176.600 0.045 0.000 1.026 73 K CA -1.268 54.969 56.287 -0.083 0.000 1.119 73 K CB -0.875 31.541 32.500 -0.141 0.000 0.856 73 K HN -0.207 7.854 8.250 -0.026 0.174 0.513 74 D N -1.107 119.294 120.400 0.001 0.000 2.364 74 D HA -0.262 4.426 4.640 -0.059 -0.084 0.236 74 D C -0.366 175.949 176.300 0.025 0.000 1.221 74 D CA 1.043 55.028 54.000 -0.024 0.000 0.891 74 D CB 1.275 42.039 40.800 -0.060 0.000 1.190 74 D HN -0.951 7.291 8.370 -0.020 0.116 0.449 75 R N -3.094 117.426 120.500 0.032 0.000 3.424 75 R HA -0.458 4.042 4.340 0.194 -0.044 0.247 75 R C -1.101 175.309 176.300 0.183 0.000 1.000 75 R CA 1.292 57.483 56.100 0.152 0.000 0.672 75 R CB -2.487 27.890 30.300 0.128 0.000 1.042 75 R HN 0.329 8.573 8.270 -0.043 0.000 0.470 76 E N -1.351 118.915 120.200 0.110 0.000 2.622 76 E HA 0.083 4.390 4.350 -0.071 0.000 0.255 76 E C -0.264 176.214 176.600 -0.204 0.000 1.313 76 E CA -0.734 55.661 56.400 -0.008 0.000 1.011 76 E CB 1.777 31.498 29.700 0.035 0.000 1.173 76 E HN -0.244 8.181 8.360 0.148 0.023 0.601 77 S N -1.732 113.813 115.700 -0.257 0.000 2.733 77 S HA 0.439 4.751 4.470 -0.545 -0.168 0.307 77 S C -0.868 173.669 174.600 -0.105 0.000 1.127 77 S CA -0.950 57.016 58.200 -0.390 0.000 1.097 77 S CB 1.358 64.243 63.200 -0.525 0.000 1.003 77 S HN 0.221 8.419 8.310 -0.187 0.000 0.477 78 M N 7.747 127.338 119.600 -0.015 0.000 2.047 78 M HA 0.223 4.768 4.480 0.108 0.000 0.342 78 M C -0.247 176.031 176.300 -0.038 0.000 1.058 78 M CA -0.805 54.533 55.300 0.065 0.000 0.991 78 M CB 0.859 33.535 32.600 0.127 0.000 1.474 78 M HN 0.068 8.321 8.290 -0.062 0.000 0.419 79 G N 8.454 117.247 108.800 -0.011 0.000 3.274 79 G HA2 -0.415 3.568 3.960 0.037 0.000 0.313 79 G HA3 -0.415 3.539 3.960 -0.011 0.000 0.313 79 G C -0.285 174.636 174.900 0.035 0.000 1.295 79 G CA 1.467 46.571 45.100 0.006 0.000 1.004 79 G HN 0.752 9.047 8.290 0.008 0.000 0.614 80 H N 2.274 121.350 119.070 0.010 0.000 2.885 80 H HA 0.307 4.867 4.556 0.006 0.000 0.254 80 H C -0.618 174.733 175.328 0.038 0.000 1.185 80 H CA -0.843 55.214 56.048 0.014 0.000 1.029 80 H CB 0.702 30.473 29.762 0.013 0.000 1.743 80 H HN 0.095 8.171 8.280 -0.340 0.000 0.632 81 R N -0.807 119.575 120.500 -0.195 0.000 2.885 81 R HA 0.235 4.635 4.340 0.099 0.000 0.260 81 R C -2.358 173.938 176.300 -0.006 0.000 1.107 81 R CA -1.529 54.535 56.100 -0.060 0.000 0.978 81 R CB 3.782 33.974 30.300 -0.180 0.000 1.227 81 R HN -0.543 7.594 8.270 -0.222 0.000 0.473 82 Y N -1.208 119.075 120.300 -0.028 0.000 2.387 82 Y HA 0.429 5.162 4.550 0.024 -0.169 0.336 82 Y C -0.509 175.379 175.900 -0.020 0.000 1.067 82 Y CA -0.367 57.733 58.100 -0.001 0.000 1.114 82 Y CB 2.235 40.697 38.460 0.003 0.000 1.208 82 Y HN 0.231 8.667 8.280 0.260 0.000 0.458 83 I N 1.221 121.848 120.570 0.095 0.000 2.493 83 I HA 0.606 4.915 4.170 -0.076 -0.184 0.298 83 I C -0.922 175.186 176.117 -0.015 0.000 0.998 83 I CA -3.453 57.831 61.300 -0.027 0.000 1.137 83 I CB 1.994 39.866 38.000 -0.213 0.000 1.310 83 I HN 0.558 8.688 8.210 0.088 0.132 0.445 84 E N 5.103 125.208 120.200 -0.158 0.000 2.185 84 E HA 0.414 4.622 4.350 -0.237 0.000 0.261 84 E C -1.478 174.760 176.600 -0.604 0.000 0.879 84 E CA -1.802 54.392 56.400 -0.343 0.000 0.756 84 E CB 2.925 32.403 29.700 -0.371 0.000 1.152 84 E HN 0.748 8.895 8.360 -0.178 0.106 0.416 85 V N 4.668 124.278 119.914 -0.507 0.000 2.607 85 V HA 0.111 4.156 4.120 -0.345 -0.131 0.289 85 V C -0.569 175.142 176.094 -0.639 0.000 1.053 85 V CA 0.552 62.602 62.300 -0.417 0.000 0.996 85 V CB 1.007 32.750 31.823 -0.134 0.000 0.995 85 V HN 0.442 8.426 8.190 -0.343 0.000 0.476 86 F N 5.991 125.892 119.950 -0.081 0.000 2.562 86 F HA 0.181 4.689 4.527 -0.033 0.000 0.319 86 F C -1.240 174.523 175.800 -0.061 0.000 1.154 86 F CA -1.741 56.215 58.000 -0.073 0.000 0.931 86 F CB 3.620 42.551 39.000 -0.115 0.000 1.198 86 F HN 0.483 8.623 8.300 -0.129 0.082 0.444 87 K N 6.396 126.910 120.400 0.189 0.000 2.402 87 K HA -0.127 4.260 4.320 0.111 0.000 0.285 87 K C -0.941 175.750 176.600 0.151 0.000 1.054 87 K CA 0.795 57.165 56.287 0.139 0.000 1.001 87 K CB -0.445 32.132 32.500 0.129 0.000 0.946 87 K HN 0.484 8.868 8.250 0.223 0.000 0.473 88 S N 4.767 120.552 115.700 0.143 0.000 2.618 88 S HA 0.325 4.939 4.470 0.240 0.000 0.277 88 S C -2.392 172.330 174.600 0.203 0.000 1.138 88 S CA -1.958 56.346 58.200 0.172 0.000 0.844 88 S CB 2.631 65.899 63.200 0.114 0.000 1.127 88 S HN -0.351 8.034 8.310 0.125 0.000 0.474 89 H N -0.147 119.002 119.070 0.132 0.000 2.760 89 H HA 0.495 5.196 4.556 0.069 -0.104 0.301 89 H C 0.922 176.289 175.328 0.064 0.000 1.498 89 H CA -1.664 54.431 56.048 0.079 0.000 1.525 89 H CB 1.527 31.316 29.762 0.044 0.000 1.771 89 H HN 0.249 8.502 8.280 -0.045 0.000 0.827 90 R N -0.794 119.749 120.500 0.072 0.000 2.052 90 R HA -0.122 4.158 4.340 -0.099 0.000 0.224 90 R C 1.940 178.187 176.300 -0.090 0.000 1.149 90 R CA 3.133 59.202 56.100 -0.052 0.000 0.962 90 R CB -0.417 29.854 30.300 -0.048 0.000 0.856 90 R HN 0.343 8.775 8.270 0.160 -0.066 0.433 91 T N -0.618 113.983 114.554 0.078 0.000 2.795 91 T HA -0.357 4.010 4.350 0.029 0.000 0.266 91 T C 1.822 176.551 174.700 0.048 0.000 1.056 91 T CA 4.120 66.284 62.100 0.106 0.000 1.141 91 T CB -1.003 68.004 68.868 0.230 0.000 0.840 91 T HN 0.235 8.568 8.240 0.155 0.000 0.493 92 E N 0.521 120.608 120.200 -0.187 0.000 2.042 92 E HA -0.117 4.379 4.350 0.243 0.000 0.189 92 E C 1.390 177.660 176.600 -0.550 0.000 0.974 92 E CA 2.084 58.340 56.400 -0.240 0.000 0.806 92 E CB -0.477 28.839 29.700 -0.641 0.000 0.769 92 E HN -0.699 7.400 8.360 -0.348 0.052 0.451 93 M N 0.020 119.211 119.600 -0.683 0.000 2.331 93 M HA -0.418 2.828 4.480 -2.057 0.000 0.260 93 M C 2.063 177.838 176.300 -0.874 0.000 1.072 93 M CA 3.089 57.685 55.300 -1.173 0.000 1.065 93 M CB -0.154 31.948 32.600 -0.831 0.000 1.392 93 M HN -0.737 7.256 8.290 -0.495 0.000 0.427 94 D N -0.754 119.326 120.400 -0.534 0.000 2.091 94 D HA -0.176 4.222 4.640 -0.404 0.000 0.199 94 D C 1.605 177.686 176.300 -0.364 0.000 0.980 94 D CA 3.980 57.756 54.000 -0.373 0.000 0.831 94 D CB -0.157 40.527 40.800 -0.193 0.000 0.987 94 D HN -0.199 7.860 8.370 -0.416 0.062 0.460 95 W N 0.224 121.307 121.300 -0.361 0.000 2.379 95 W HA -0.135 4.158 4.660 -0.613 0.000 0.307 95 W C 1.601 177.831 176.519 -0.481 0.000 1.200 95 W CA 2.172 59.243 57.345 -0.456 0.000 1.297 95 W CB -0.107 29.200 29.460 -0.255 0.000 1.140 95 W HN -0.501 7.604 8.180 -0.125 0.000 0.507 96 V N -2.655 116.004 119.914 -2.092 0.000 2.453 96 V HA -0.352 1.796 4.120 -3.287 0.000 0.252 96 V C 0.184 175.722 176.094 -0.926 0.000 1.068 96 V CA 2.700 63.712 62.300 -2.146 0.000 1.070 96 V CB -1.033 29.787 31.823 -1.671 0.000 0.664 96 V HN -0.294 6.559 8.190 -2.229 0.000 0.461 97 L N -2.366 118.432 121.223 -0.708 0.000 2.062 97 L HA -0.211 3.963 4.340 -0.276 0.000 0.202 97 L C 2.091 178.828 176.870 -0.222 0.000 1.079 97 L CA 2.049 56.666 54.840 -0.372 0.000 0.755 97 L CB 0.006 41.863 42.059 -0.337 0.000 0.913 97 L HN -0.967 6.650 8.230 -0.811 0.126 0.445 98 K N -3.682 116.556 120.400 -0.269 0.000 2.228 98 K HA -0.396 3.895 4.320 -0.047 0.000 0.205 98 K C 0.663 177.334 176.600 0.119 0.000 1.045 98 K CA 3.061 59.265 56.287 -0.138 0.000 0.931 98 K CB 0.067 32.420 32.500 -0.246 0.000 0.727 98 K HN -0.481 7.559 8.250 -0.351 0.000 0.458 99 H N -6.679 112.440 119.070 0.082 0.000 2.505 99 H HA 0.296 4.920 4.556 0.112 0.000 0.260 99 H C -0.956 174.425 175.328 0.087 0.000 1.232 99 H CA -1.926 54.213 56.048 0.152 0.000 0.991 99 H CB -1.183 28.800 29.762 0.369 0.000 1.729 99 H HN -0.413 7.685 8.280 -0.237 0.040 0.561 100 S N -0.090 115.673 115.700 0.105 0.000 3.472 100 S HA 0.047 4.571 4.470 0.089 0.000 0.247 100 S C -0.031 174.624 174.600 0.093 0.000 1.084 100 S CA 0.560 58.800 58.200 0.068 0.000 0.795 100 S CB 1.739 64.933 63.200 -0.009 0.000 0.892 100 S HN -0.182 8.114 8.310 0.083 0.063 0.513 101 G N 1.991 110.836 108.800 0.075 0.000 2.760 101 G HA2 -0.047 3.961 3.960 0.081 0.000 0.236 101 G HA3 -0.047 3.909 3.960 -0.007 0.000 0.236 101 G C -0.568 174.354 174.900 0.037 0.000 1.243 101 G CA -0.732 44.395 45.100 0.045 0.000 0.850 101 G HN -0.732 7.588 8.290 0.050 0.000 0.595 102 P HA -0.067 4.462 4.420 0.023 -0.095 0.234 102 P C -1.244 176.057 177.300 0.001 0.000 1.167 102 P CA 0.630 63.733 63.100 0.006 0.000 0.763 102 P CB 0.105 31.797 31.700 -0.015 0.000 0.835 103 N N -1.963 116.735 118.700 -0.003 0.000 2.617 103 N HA 0.083 4.826 4.740 0.005 0.000 0.263 103 N C -0.839 174.683 175.510 0.020 0.000 1.074 103 N CA -0.587 52.464 53.050 0.001 0.000 0.841 103 N CB -0.152 38.326 38.487 -0.016 0.000 1.221 103 N HN -0.360 7.932 8.380 -0.011 0.081 0.529 104 S N 5.037 120.759 115.700 0.037 0.000 2.691 104 S HA 0.061 4.577 4.470 0.076 0.000 0.241 104 S C -0.177 174.450 174.600 0.045 0.000 1.077 104 S CA 0.249 58.488 58.200 0.065 0.000 0.900 104 S CB 1.209 64.467 63.200 0.097 0.000 0.805 104 S HN 0.056 8.384 8.310 0.030 0.000 0.529 105 A N 0.280 123.115 122.820 0.024 0.000 2.822 105 A HA -0.163 4.160 4.320 0.005 0.000 0.287 105 A C -0.066 177.522 177.584 0.007 0.000 1.479 105 A CA 0.478 52.522 52.037 0.012 0.000 0.779 105 A CB -1.935 17.072 19.000 0.012 0.000 1.022 105 A HN 0.097 8.260 8.150 0.022 0.000 0.532 106 S N -1.973 113.723 115.700 -0.005 0.000 3.706 106 S HA -0.336 4.083 4.470 -0.085 0.000 0.363 106 S C 0.029 174.629 174.600 0.001 0.000 0.999 106 S CA 0.489 58.668 58.200 -0.035 0.000 1.143 106 S CB -0.852 62.327 63.200 -0.036 0.000 0.902 106 S HN 0.252 8.544 8.310 -0.003 0.016 0.476 107 G N 0.020 108.855 108.800 0.058 0.000 2.598 107 G HA2 -0.305 3.740 3.960 0.141 0.000 0.269 107 G HA3 -0.305 3.739 3.960 0.139 0.000 0.269 107 G C -2.758 172.176 174.900 0.057 0.000 1.289 107 G CA -0.402 44.762 45.100 0.106 0.000 0.926 107 G HN -0.747 7.586 8.290 0.073 0.000 0.567 108 P HA 0.260 4.696 4.420 0.026 0.000 0.273 108 P C -0.212 177.100 177.300 0.020 0.000 1.250 108 P CA -0.720 62.399 63.100 0.031 0.000 0.793 108 P CB 0.515 32.233 31.700 0.030 0.000 1.011 109 S N -0.635 115.073 115.700 0.013 0.000 2.353 109 S HA -0.361 4.112 4.470 0.006 0.000 0.222 109 S C 0.958 175.562 174.600 0.006 0.000 1.035 109 S CA 1.913 60.118 58.200 0.008 0.000 1.025 109 S CB -0.355 62.849 63.200 0.005 0.000 0.902 109 S HN 0.039 8.357 8.310 0.013 0.000 0.440 110 S N 3.920 119.625 115.700 0.008 0.000 2.542 110 S HA -0.121 4.351 4.470 0.004 0.000 0.287 110 S C 0.392 174.996 174.600 0.006 0.000 1.315 110 S CA 1.082 59.286 58.200 0.006 0.000 1.037 110 S CB 0.509 63.713 63.200 0.008 0.000 0.822 110 S HN -0.133 8.182 8.310 0.009 0.000 0.513 111 G N 0.000 108.801 108.800 0.002 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 111 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 111 G HN 0.000 8.291 8.290 0.001 0.000 0.925