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 1ywu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDQHDERRR FHRIAFDADS EILQGERRWE VLLHDVSLHG ILVGQPQDWN DATA SEQUENCE GDPQRPFEAR LYLGLDVLIR MEISLAWARD GLLGFECQHI DLDSISHLRR DATA SEQUENCE LVELNLGDEE LLERELALLV SAHDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 S N -0.067 115.639 115.700 0.011 0.000 2.558 2 S HA 0.232 4.716 4.470 0.023 0.000 0.277 2 S C -1.104 173.514 174.600 0.029 0.000 1.143 2 S CA -0.533 57.683 58.200 0.026 0.000 0.865 2 S CB 3.019 66.246 63.200 0.044 0.000 1.102 2 S HN 0.061 8.369 8.310 -0.003 0.000 0.454 3 D N 1.623 122.045 120.400 0.036 0.000 2.214 3 D HA -0.074 4.587 4.640 0.035 0.000 0.217 3 D C -0.446 175.896 176.300 0.070 0.000 0.973 3 D CA 1.305 55.331 54.000 0.042 0.000 0.880 3 D CB 0.850 41.671 40.800 0.034 0.000 1.031 3 D HN 0.280 8.670 8.370 0.033 0.000 0.468 4 Q N -0.985 118.852 119.800 0.062 0.000 2.257 4 Q HA -0.217 4.160 4.340 0.061 0.000 0.273 4 Q C -0.972 175.099 176.000 0.117 0.000 1.153 4 Q CA 1.094 56.936 55.803 0.066 0.000 0.922 4 Q CB -0.369 28.390 28.738 0.035 0.000 1.242 4 Q HN 0.056 8.354 8.270 0.046 0.000 0.409 5 H N 4.283 123.354 119.070 0.001 0.000 3.710 5 H HA 0.140 4.697 4.556 0.003 0.000 0.245 5 H C -1.212 174.115 175.328 -0.001 0.000 1.011 5 H CA -0.071 55.979 56.048 0.003 0.000 1.098 5 H CB 2.394 32.161 29.762 0.008 0.000 1.406 5 H HN 0.397 8.759 8.280 0.137 0.000 0.657 6 D N 0.708 121.130 120.400 0.036 0.000 2.299 6 D HA 0.276 4.850 4.640 -0.109 0.000 0.243 6 D C -0.577 175.704 176.300 -0.032 0.000 0.982 6 D CA -0.487 53.501 54.000 -0.021 0.000 0.924 6 D CB 1.852 42.683 40.800 0.052 0.000 1.238 6 D HN -0.141 8.293 8.370 0.107 0.000 0.484 7 E N 0.012 120.184 120.200 -0.046 0.000 2.112 7 E HA -0.144 4.185 4.350 -0.035 0.000 0.190 7 E C 0.277 176.854 176.600 -0.039 0.000 0.979 7 E CA 1.270 57.646 56.400 -0.039 0.000 0.814 7 E CB 0.658 30.334 29.700 -0.040 0.000 0.762 7 E HN 0.175 8.502 8.360 -0.056 0.000 0.460 8 R N -0.851 119.620 120.500 -0.048 0.000 2.571 8 R HA 0.072 4.373 4.340 -0.066 0.000 0.259 8 R C -0.611 175.647 176.300 -0.070 0.000 1.226 8 R CA -0.652 55.405 56.100 -0.072 0.000 1.157 8 R CB 0.243 30.477 30.300 -0.110 0.000 1.220 8 R HN -0.288 7.954 8.270 -0.046 0.000 0.605 9 R N 0.910 121.349 120.500 -0.101 0.000 2.294 9 R HA 0.043 4.359 4.340 -0.041 0.000 0.319 9 R C -0.440 175.773 176.300 -0.144 0.000 0.984 9 R CA -0.625 55.426 56.100 -0.082 0.000 0.861 9 R CB 0.988 31.250 30.300 -0.063 0.000 1.104 9 R HN 0.245 8.440 8.270 -0.124 0.000 0.451 10 R N 5.977 126.439 120.500 -0.063 0.000 2.640 10 R HA -0.243 4.004 4.340 -0.154 0.000 0.270 10 R C -0.271 176.025 176.300 -0.008 0.000 1.024 10 R CA 0.032 56.103 56.100 -0.048 0.000 1.085 10 R CB -0.017 30.330 30.300 0.077 0.000 0.963 10 R HN 0.331 8.596 8.270 -0.007 0.000 0.426 11 F N 0.686 120.707 119.950 0.117 0.000 2.506 11 F HA -0.170 4.423 4.527 0.110 0.000 0.387 11 F C 0.694 176.577 175.800 0.139 0.000 1.053 11 F CA 0.778 58.851 58.000 0.122 0.000 1.083 11 F CB -0.576 38.499 39.000 0.125 0.000 1.010 11 F HN 0.069 8.414 8.300 0.075 0.000 0.551 12 H N 1.982 121.157 119.070 0.176 0.000 2.537 12 H HA -0.025 4.611 4.556 0.133 0.000 0.295 12 H C -1.546 173.857 175.328 0.125 0.000 1.054 12 H CA -0.582 55.543 56.048 0.127 0.000 1.156 12 H CB 0.008 29.814 29.762 0.074 0.000 1.468 12 H HN 0.035 8.492 8.280 0.295 0.000 0.551 13 R N -5.128 115.485 120.500 0.188 0.000 2.673 13 R HA 0.138 4.512 4.340 0.058 0.000 0.281 13 R C -1.741 174.563 176.300 0.005 0.000 0.991 13 R CA -2.403 53.755 56.100 0.098 0.000 0.896 13 R CB 2.614 32.988 30.300 0.124 0.000 1.201 13 R HN -0.794 7.518 8.270 0.286 0.129 0.457 14 I N 1.876 122.387 120.570 -0.098 0.000 2.243 14 I HA 0.046 4.035 4.170 -0.300 0.000 0.297 14 I C -2.250 173.516 176.117 -0.585 0.000 1.161 14 I CA -1.177 59.937 61.300 -0.311 0.000 1.298 14 I CB -2.578 35.309 38.000 -0.189 0.000 1.475 14 I HN 0.216 8.524 8.210 -0.057 -0.132 0.561 15 A N 7.461 129.786 122.820 -0.824 0.000 2.579 15 A HA 0.142 3.980 4.320 -0.802 0.000 0.288 15 A C -1.974 175.129 177.584 -0.802 0.000 1.079 15 A CA 0.140 51.723 52.037 -0.756 0.000 0.889 15 A CB 1.732 20.505 19.000 -0.379 0.000 1.439 15 A HN -0.433 7.282 8.150 -0.725 0.000 0.399 16 F N -0.248 119.532 119.950 -0.283 0.000 2.497 16 F HA 0.171 4.357 4.527 -0.569 0.000 0.331 16 F C 0.172 175.828 175.800 -0.241 0.000 1.060 16 F CA -1.720 56.078 58.000 -0.336 0.000 0.989 16 F CB 2.027 40.907 39.000 -0.201 0.000 1.245 16 F HN -0.227 7.525 8.300 -0.913 0.000 0.486 17 D N 2.299 122.689 120.400 -0.017 0.000 2.508 17 D HA -0.005 4.615 4.640 -0.033 0.000 0.224 17 D C -0.991 175.333 176.300 0.040 0.000 1.171 17 D CA -0.121 53.874 54.000 -0.009 0.000 1.006 17 D CB -0.649 40.148 40.800 -0.006 0.000 1.073 17 D HN 0.317 8.665 8.370 -0.037 0.000 0.513 18 A N 4.071 126.928 122.820 0.063 0.000 2.449 18 A HA 0.304 4.758 4.320 0.079 -0.086 0.302 18 A C -1.693 175.946 177.584 0.091 0.000 1.048 18 A CA -1.349 50.744 52.037 0.093 0.000 0.708 18 A CB 3.219 22.302 19.000 0.139 0.000 1.274 18 A HN -0.594 7.558 8.150 0.042 0.024 0.410 19 D N 2.809 123.283 120.400 0.124 0.000 2.346 19 D HA -0.059 4.612 4.640 0.052 0.000 0.260 19 D C -1.029 175.406 176.300 0.225 0.000 1.252 19 D CA 1.102 55.172 54.000 0.115 0.000 0.895 19 D CB 0.987 41.776 40.800 -0.017 0.000 1.097 19 D HN -0.169 8.287 8.370 0.143 0.000 0.489 20 S N 4.915 120.692 115.700 0.128 0.000 2.423 20 S HA 0.453 5.170 4.470 0.138 -0.164 0.317 20 S C -1.344 173.324 174.600 0.114 0.000 1.065 20 S CA -1.124 57.144 58.200 0.113 0.000 1.111 20 S CB 1.039 64.268 63.200 0.048 0.000 0.968 20 S HN 0.209 8.564 8.310 0.076 0.000 0.474 21 E N 9.114 129.414 120.200 0.167 0.000 2.113 21 E HA 0.398 4.948 4.350 0.139 -0.116 0.273 21 E C -1.409 175.271 176.600 0.133 0.000 0.924 21 E CA -1.366 55.132 56.400 0.163 0.000 0.764 21 E CB 2.368 32.203 29.700 0.225 0.000 1.104 21 E HN 0.520 9.005 8.360 0.208 0.000 0.406 22 I N 6.025 126.688 120.570 0.155 0.000 2.307 22 I HA 0.822 5.370 4.170 0.106 -0.315 0.289 22 I C -0.719 175.623 176.117 0.375 0.000 1.021 22 I CA -0.764 60.645 61.300 0.182 0.000 1.224 22 I CB 0.233 38.285 38.000 0.087 0.000 1.376 22 I HN 0.679 8.992 8.210 0.172 0.000 0.470 23 L N 2.918 124.328 121.223 0.311 0.000 2.257 23 L HA 0.946 5.670 4.340 0.454 -0.112 0.257 23 L C -2.072 174.990 176.870 0.320 0.000 1.033 23 L CA -2.245 52.792 54.840 0.329 0.000 0.835 23 L CB 4.247 46.415 42.059 0.181 0.000 1.398 23 L HN 0.615 8.980 8.230 0.225 0.000 0.429 24 Q N -0.283 119.673 119.800 0.260 0.000 3.429 24 Q HA 0.310 4.838 4.340 0.107 -0.125 0.237 24 Q C 0.608 176.656 176.000 0.080 0.000 0.932 24 Q CA -1.330 54.562 55.803 0.148 0.000 0.731 24 Q CB 1.775 30.589 28.738 0.128 0.000 1.383 24 Q HN 0.336 8.650 8.270 0.247 0.105 0.446 25 G N 7.940 116.773 108.800 0.055 0.000 4.862 25 G HA2 -0.560 3.413 3.960 0.023 0.000 0.344 25 G HA3 -0.560 3.409 3.960 0.015 0.000 0.344 25 G C -0.620 174.294 174.900 0.023 0.000 1.365 25 G CA 1.874 46.991 45.100 0.028 0.000 1.066 25 G HN 1.015 9.743 8.290 0.062 -0.400 0.808 26 E N 4.203 124.413 120.200 0.016 0.000 2.190 26 E HA -0.070 4.274 4.350 -0.011 0.000 0.191 26 E C 0.273 176.852 176.600 -0.036 0.000 0.978 26 E CA 0.299 56.695 56.400 -0.006 0.000 0.839 26 E CB 0.774 30.471 29.700 -0.005 0.000 0.787 26 E HN -0.054 8.290 8.360 0.023 0.030 0.473 27 R N -0.369 120.119 120.500 -0.019 0.000 2.295 27 R HA 0.218 4.407 4.340 -0.253 0.000 0.324 27 R C -1.632 174.588 176.300 -0.132 0.000 0.968 27 R CA -0.987 55.022 56.100 -0.152 0.000 0.837 27 R CB 1.170 31.432 30.300 -0.062 0.000 1.133 27 R HN -0.715 7.580 8.270 0.042 0.000 0.450 28 R N 3.814 124.129 120.500 -0.309 0.000 2.445 28 R HA 0.115 4.506 4.340 0.085 0.000 0.308 28 R C -1.340 174.799 176.300 -0.268 0.000 0.961 28 R CA -0.694 55.331 56.100 -0.126 0.000 0.862 28 R CB 2.493 32.746 30.300 -0.078 0.000 1.144 28 R HN 0.374 8.386 8.270 -0.429 0.000 0.447 29 W N 5.909 127.304 121.300 0.158 0.000 2.463 29 W HA 0.218 4.931 4.660 0.089 0.000 0.316 29 W C -1.692 174.853 176.519 0.043 0.000 1.004 29 W CA -1.097 56.319 57.345 0.119 0.000 1.309 29 W CB 1.850 31.434 29.460 0.207 0.000 1.288 29 W HN 0.625 8.953 8.180 0.424 0.107 0.423 30 E N 5.781 126.083 120.200 0.170 0.000 2.324 30 E HA 0.114 4.662 4.350 0.098 -0.139 0.271 30 E C -1.195 175.446 176.600 0.069 0.000 1.028 30 E CA 0.803 57.259 56.400 0.095 0.000 0.890 30 E CB 0.685 30.409 29.700 0.041 0.000 1.004 30 E HN 0.358 8.789 8.360 0.118 0.000 0.431 31 V N 4.601 124.536 119.914 0.036 0.000 3.130 31 V HA 0.266 4.374 4.120 -0.019 0.000 0.310 31 V C -2.837 173.260 176.094 0.005 0.000 1.158 31 V CA -2.918 59.376 62.300 -0.009 0.000 1.029 31 V CB 4.532 36.312 31.823 -0.071 0.000 1.057 31 V HN 0.803 9.022 8.190 0.047 0.000 0.436 32 L N 2.673 123.906 121.223 0.016 0.000 2.275 32 L HA 0.207 4.545 4.340 -0.003 0.000 0.288 32 L C -0.907 176.012 176.870 0.082 0.000 1.046 32 L CA -1.235 53.620 54.840 0.025 0.000 0.805 32 L CB 0.652 42.720 42.059 0.014 0.000 1.193 32 L HN 0.042 8.279 8.230 0.012 0.000 0.426 33 L N 4.592 125.820 121.223 0.008 0.000 2.349 33 L HA 0.020 4.397 4.340 0.062 0.000 0.275 33 L C -0.536 176.315 176.870 -0.031 0.000 1.115 33 L CA 0.527 55.371 54.840 0.007 0.000 0.820 33 L CB 0.905 42.923 42.059 -0.069 0.000 1.135 33 L HN 0.397 8.608 8.230 -0.031 0.000 0.445 34 H N 5.222 124.232 119.070 -0.100 0.000 2.501 34 H HA 0.224 4.730 4.556 -0.083 0.000 0.281 34 H C -0.976 174.285 175.328 -0.110 0.000 0.988 34 H CA 0.779 56.778 56.048 -0.082 0.000 1.232 34 H CB 2.744 32.488 29.762 -0.031 0.000 1.455 34 H HN 0.257 8.640 8.280 0.172 0.000 0.501 35 D N -1.277 119.133 120.400 0.016 0.000 2.787 35 D HA 0.375 5.275 4.640 -0.164 -0.359 0.215 35 D C -2.516 173.742 176.300 -0.069 0.000 1.246 35 D CA 0.237 54.198 54.000 -0.066 0.000 0.798 35 D CB 3.876 44.674 40.800 -0.003 0.000 1.649 35 D HN -0.385 8.019 8.370 0.057 0.000 0.507 36 V N 4.183 124.032 119.914 -0.108 0.000 2.789 36 V HA 0.433 4.507 4.120 -0.076 0.000 0.311 36 V C -2.272 173.773 176.094 -0.082 0.000 1.073 36 V CA -2.653 59.601 62.300 -0.078 0.000 0.921 36 V CB 3.482 35.282 31.823 -0.037 0.000 1.009 36 V HN -0.082 8.016 8.190 -0.154 0.000 0.426 37 S N 5.715 121.321 115.700 -0.157 0.000 2.880 37 S HA 0.464 4.885 4.470 -0.082 0.000 0.308 37 S C -0.860 173.621 174.600 -0.197 0.000 1.195 37 S CA -1.669 56.407 58.200 -0.207 0.000 0.866 37 S CB 2.389 65.335 63.200 -0.424 0.000 1.254 37 S HN 0.639 8.846 8.310 -0.173 0.000 0.571 38 L N -1.194 119.947 121.223 -0.137 0.000 2.492 38 L HA -0.025 4.299 4.340 -0.026 0.000 0.223 38 L C -0.005 176.873 176.870 0.013 0.000 1.132 38 L CA 0.976 55.802 54.840 -0.025 0.000 0.850 38 L CB 0.320 42.408 42.059 0.048 0.000 0.966 38 L HN 0.281 8.454 8.230 -0.096 0.000 0.454 39 H N -9.281 109.819 119.070 0.050 0.000 2.750 39 H HA 0.152 4.740 4.556 0.053 0.000 0.263 39 H C -0.147 175.228 175.328 0.077 0.000 0.964 39 H CA -0.648 55.435 56.048 0.059 0.000 1.205 39 H CB 1.541 31.339 29.762 0.060 0.000 1.454 39 H HN -0.837 7.036 8.280 -0.584 0.057 0.503 40 G N -2.274 106.400 108.800 -0.211 0.000 2.342 40 G HA2 0.238 4.332 3.960 0.047 0.000 0.297 40 G HA3 0.238 4.279 3.960 0.078 -0.034 0.297 40 G C -3.648 171.193 174.900 -0.098 0.000 1.313 40 G CA 0.650 45.727 45.100 -0.038 0.000 0.830 40 G HN -0.759 7.241 8.290 -0.484 0.000 0.506 41 I N -1.628 118.951 120.570 0.014 0.000 2.644 41 I HA 0.597 4.864 4.170 -0.039 -0.120 0.291 41 I C -3.385 172.758 176.117 0.044 0.000 1.180 41 I CA -1.393 59.912 61.300 0.009 0.000 1.040 41 I CB 4.050 42.049 38.000 -0.000 0.000 1.255 41 I HN 0.482 8.741 8.210 0.080 0.000 0.422 42 L N 9.652 130.877 121.223 0.003 0.000 2.276 42 L HA 0.731 5.181 4.340 -0.132 -0.190 0.286 42 L C -2.178 174.673 176.870 -0.032 0.000 1.024 42 L CA -1.795 53.014 54.840 -0.052 0.000 0.826 42 L CB 2.104 44.148 42.059 -0.025 0.000 1.211 42 L HN 0.718 8.949 8.230 0.001 0.000 0.422 43 V N 0.687 120.566 119.914 -0.058 0.000 3.096 43 V HA 0.810 5.037 4.120 0.061 -0.071 0.319 43 V C -1.740 174.199 176.094 -0.258 0.000 1.103 43 V CA -3.748 58.520 62.300 -0.053 0.000 1.016 43 V CB 3.140 34.960 31.823 -0.005 0.000 1.090 43 V HN 0.620 8.781 8.190 -0.049 0.000 0.449 44 G N -1.047 107.625 108.800 -0.215 0.000 2.605 44 G HA2 0.502 4.448 3.960 -0.345 0.000 0.304 44 G HA3 0.502 4.260 3.960 -0.337 0.000 0.304 44 G C -2.308 172.512 174.900 -0.134 0.000 1.333 44 G CA -0.598 44.333 45.100 -0.282 0.000 0.973 44 G HN -0.031 8.286 8.290 0.045 0.000 0.507 45 Q N 4.424 124.094 119.800 -0.216 0.000 2.372 45 Q HA 0.506 4.735 4.340 -0.185 0.000 0.259 45 Q C -1.656 174.239 176.000 -0.175 0.000 0.993 45 Q CA -3.124 52.533 55.803 -0.244 0.000 0.854 45 Q CB 1.573 30.028 28.738 -0.471 0.000 1.231 45 Q HN 0.140 8.261 8.270 -0.249 0.000 0.462 46 P HA 0.036 4.419 4.420 -0.060 0.000 0.253 46 P C -1.243 176.016 177.300 -0.068 0.000 1.281 46 P CA 0.145 63.205 63.100 -0.066 0.000 0.792 46 P CB 0.153 31.834 31.700 -0.032 0.000 1.193 47 Q N -1.266 118.465 119.800 -0.114 0.000 2.268 47 Q HA 0.120 4.426 4.340 -0.057 0.000 0.266 47 Q C -2.320 173.556 176.000 -0.207 0.000 1.006 47 Q CA -0.800 54.947 55.803 -0.094 0.000 0.824 47 Q CB 2.351 31.080 28.738 -0.016 0.000 1.306 47 Q HN -0.682 7.356 8.270 -0.171 0.130 0.424 48 D N 5.984 126.295 120.400 -0.148 0.000 2.264 48 D HA 0.164 4.569 4.640 -0.391 0.000 0.250 48 D C -0.610 175.638 176.300 -0.086 0.000 1.113 48 D CA -0.251 53.636 54.000 -0.189 0.000 0.871 48 D CB 0.775 41.536 40.800 -0.066 0.000 1.167 48 D HN 0.159 8.486 8.370 -0.073 0.000 0.447 49 W N 5.347 126.444 121.300 -0.339 0.000 2.445 49 W HA 0.031 4.519 4.660 -0.286 0.000 0.446 49 W C -0.148 176.234 176.519 -0.227 0.000 1.544 49 W CA -0.352 56.710 57.345 -0.471 0.000 1.163 49 W CB -1.422 27.279 29.460 -1.265 0.000 2.094 49 W HN 0.109 8.016 8.180 -0.456 0.000 0.574 50 N N -1.668 117.042 118.700 0.016 0.000 2.418 50 N HA 0.102 4.874 4.740 0.054 0.000 0.199 50 N C -0.194 175.340 175.510 0.039 0.000 1.044 50 N CA 2.798 55.834 53.050 -0.023 0.000 0.943 50 N CB 0.630 39.044 38.487 -0.121 0.000 1.154 50 N HN 0.191 8.321 8.380 -0.418 0.000 0.467 51 G N -0.670 108.088 108.800 -0.070 0.000 2.842 51 G HA2 -0.211 3.869 3.960 0.200 0.000 0.242 51 G HA3 -0.211 3.839 3.960 0.150 0.000 0.242 51 G C -1.948 172.973 174.900 0.036 0.000 1.135 51 G CA -0.181 44.976 45.100 0.094 0.000 1.048 51 G HN -0.182 7.854 8.290 -0.424 0.000 0.530 52 D N 0.867 121.272 120.400 0.009 0.000 2.473 52 D HA 0.298 4.941 4.640 0.005 0.000 0.253 52 D C -1.253 175.050 176.300 0.005 0.000 1.233 52 D CA -3.172 50.823 54.000 -0.009 0.000 0.908 52 D CB 1.284 42.045 40.800 -0.064 0.000 1.170 52 D HN -0.307 8.067 8.370 0.006 0.000 0.558 53 P HA 0.043 4.637 4.420 0.067 -0.133 0.234 53 P C -0.396 176.894 177.300 -0.016 0.000 1.167 53 P CA 0.819 63.936 63.100 0.029 0.000 0.763 53 P CB 0.474 32.197 31.700 0.038 0.000 0.835 54 Q N -3.840 115.930 119.800 -0.051 0.000 2.432 54 Q HA -0.038 4.273 4.340 -0.049 0.000 0.205 54 Q C 0.396 176.311 176.000 -0.142 0.000 0.945 54 Q CA 0.321 56.082 55.803 -0.071 0.000 0.924 54 Q CB 0.014 28.718 28.738 -0.057 0.000 1.016 54 Q HN -0.486 7.848 8.270 -0.046 -0.091 0.503 55 R N 1.055 121.413 120.500 -0.237 0.000 2.198 55 R HA 0.360 4.494 4.340 -0.345 0.000 0.339 55 R C -2.128 173.760 176.300 -0.688 0.000 1.020 55 R CA -2.580 53.244 56.100 -0.460 0.000 0.864 55 R CB 0.355 30.307 30.300 -0.579 0.000 1.105 55 R HN -0.462 7.570 8.270 -0.191 0.123 0.463 56 P HA -0.077 4.248 4.420 -0.158 0.000 0.271 56 P C -1.462 175.550 177.300 -0.481 0.000 1.216 56 P CA -0.343 62.566 63.100 -0.318 0.000 0.776 56 P CB 0.519 32.131 31.700 -0.147 0.000 0.881 57 F N 1.173 121.142 119.950 0.033 0.000 2.561 57 F HA 0.198 4.719 4.527 -0.010 0.000 0.321 57 F C -1.180 174.605 175.800 -0.025 0.000 1.065 57 F CA -1.457 56.545 58.000 0.002 0.000 0.934 57 F CB 4.587 43.606 39.000 0.031 0.000 1.215 57 F HN 0.524 8.801 8.300 0.146 0.110 0.471 58 E N 0.295 120.615 120.200 0.200 0.000 2.151 58 E HA 0.375 4.761 4.350 0.060 0.000 0.275 58 E C -1.719 174.908 176.600 0.045 0.000 0.936 58 E CA -1.090 55.364 56.400 0.090 0.000 0.777 58 E CB 2.569 32.317 29.700 0.080 0.000 1.108 58 E HN 0.743 9.279 8.360 0.294 0.000 0.401 59 A N 5.828 128.639 122.820 -0.014 0.000 2.273 59 A HA 0.497 4.916 4.320 -0.048 -0.127 0.320 59 A C -2.132 175.431 177.584 -0.036 0.000 1.358 59 A CA -1.492 50.514 52.037 -0.052 0.000 0.910 59 A CB 1.621 20.555 19.000 -0.111 0.000 1.159 59 A HN 0.643 8.789 8.150 -0.006 0.000 0.526 60 R N 5.860 126.344 120.500 -0.028 0.000 2.265 60 R HA 0.484 4.860 4.340 -0.138 -0.119 0.328 60 R C -1.785 174.444 176.300 -0.119 0.000 0.969 60 R CA -1.524 54.506 56.100 -0.117 0.000 0.832 60 R CB 2.287 32.499 30.300 -0.147 0.000 1.139 60 R HN 0.685 8.963 8.270 0.014 0.000 0.457 61 L N 6.836 127.969 121.223 -0.150 0.000 2.277 61 L HA 0.421 4.957 4.340 0.064 -0.157 0.284 61 L C -1.340 175.459 176.870 -0.117 0.000 1.028 61 L CA -1.324 53.491 54.840 -0.042 0.000 0.835 61 L CB 0.570 42.642 42.059 0.022 0.000 1.215 61 L HN 0.972 9.103 8.230 -0.164 0.000 0.425 62 Y N 2.669 122.965 120.300 -0.006 0.000 2.600 62 Y HA 0.006 4.534 4.550 -0.038 0.000 0.351 62 Y C 0.099 175.980 175.900 -0.033 0.000 1.042 62 Y CA -0.034 58.051 58.100 -0.025 0.000 1.333 62 Y CB -1.121 37.327 38.460 -0.020 0.000 1.172 62 Y HN 0.929 9.346 8.280 0.398 0.102 0.517 63 L N 5.332 126.573 121.223 0.030 0.000 2.313 63 L HA 0.097 4.444 4.340 0.013 0.000 0.214 63 L C -0.071 176.792 176.870 -0.012 0.000 1.119 63 L CA 0.351 55.178 54.840 -0.021 0.000 0.809 63 L CB 1.084 43.065 42.059 -0.131 0.000 0.933 63 L HN -0.075 8.131 8.230 -0.040 0.000 0.449 64 G N -5.007 103.797 108.800 0.006 0.000 2.576 64 G HA2 0.063 4.039 3.960 0.027 0.000 0.290 64 G HA3 0.063 4.011 3.960 -0.020 0.000 0.290 64 G C -1.546 173.382 174.900 0.046 0.000 1.442 64 G CA -0.253 44.855 45.100 0.013 0.000 0.792 64 G HN -0.624 7.645 8.290 0.005 0.024 0.491 65 L N -1.823 119.424 121.223 0.042 0.000 2.042 65 L HA -0.265 4.143 4.340 0.114 0.000 0.210 65 L C 0.195 177.083 176.870 0.030 0.000 1.076 65 L CA 2.294 57.168 54.840 0.057 0.000 0.749 65 L CB -0.218 41.858 42.059 0.027 0.000 0.893 65 L HN 0.228 8.472 8.230 0.023 0.000 0.432 66 D N -3.248 117.148 120.400 -0.007 0.000 2.350 66 D HA -0.051 4.579 4.640 -0.017 0.000 0.213 66 D C -0.279 175.970 176.300 -0.086 0.000 1.031 66 D CA 0.572 54.553 54.000 -0.031 0.000 0.861 66 D CB 0.416 41.200 40.800 -0.026 0.000 0.926 66 D HN 0.129 8.486 8.370 -0.010 0.007 0.520 67 V N 1.101 120.947 119.914 -0.113 0.000 2.257 67 V HA 0.138 4.049 4.120 -0.348 0.000 0.269 67 V C -2.160 173.799 176.094 -0.225 0.000 1.040 67 V CA -0.700 61.456 62.300 -0.240 0.000 0.813 67 V CB -0.314 31.369 31.823 -0.232 0.000 1.065 67 V HN -0.508 7.441 8.190 -0.065 0.202 0.457 68 L N 7.529 128.606 121.223 -0.243 0.000 2.287 68 L HA 0.511 4.832 4.340 -0.227 -0.118 0.287 68 L C -0.990 175.780 176.870 -0.166 0.000 1.022 68 L CA -0.979 53.734 54.840 -0.212 0.000 0.814 68 L CB 2.251 44.196 42.059 -0.190 0.000 1.217 68 L HN -0.025 8.047 8.230 -0.263 0.000 0.420 69 I N 7.309 127.791 120.570 -0.146 0.000 2.359 69 I HA 0.184 4.374 4.170 0.034 0.000 0.294 69 I C -1.937 174.137 176.117 -0.072 0.000 0.987 69 I CA -0.705 60.566 61.300 -0.049 0.000 1.225 69 I CB 1.165 39.151 38.000 -0.023 0.000 1.366 69 I HN 0.935 9.036 8.210 -0.182 0.000 0.466 70 R N 4.483 124.968 120.500 -0.024 0.000 2.673 70 R HA 0.869 5.324 4.340 -0.057 -0.150 0.281 70 R C -1.198 175.111 176.300 0.014 0.000 0.991 70 R CA -1.779 54.304 56.100 -0.028 0.000 0.896 70 R CB 3.704 33.986 30.300 -0.031 0.000 1.201 70 R HN 0.263 8.542 8.270 0.015 0.000 0.457 71 M N -1.552 118.058 119.600 0.017 0.000 2.294 71 M HA 0.551 5.215 4.480 0.079 -0.136 0.280 71 M C -2.430 173.899 176.300 0.048 0.000 1.085 71 M CA -0.130 55.197 55.300 0.044 0.000 0.969 71 M CB 4.445 37.059 32.600 0.023 0.000 1.770 71 M HN 0.456 8.744 8.290 -0.002 0.000 0.485 72 E N 4.024 124.277 120.200 0.088 0.000 2.229 72 E HA 0.366 4.747 4.350 0.052 0.000 0.283 72 E C -0.279 176.373 176.600 0.088 0.000 1.030 72 E CA 0.363 56.808 56.400 0.075 0.000 0.836 72 E CB 0.699 30.438 29.700 0.065 0.000 1.068 72 E HN 0.427 8.783 8.360 0.140 0.088 0.401 73 I N -1.304 119.320 120.570 0.089 0.000 3.239 73 I HA 0.841 5.171 4.170 0.128 -0.083 0.314 73 I C -1.464 174.774 176.117 0.201 0.000 1.126 73 I CA -2.408 58.973 61.300 0.135 0.000 0.973 73 I CB 4.584 42.652 38.000 0.113 0.000 1.252 73 I HN 0.721 8.979 8.210 0.081 0.000 0.463 74 S N -1.282 114.581 115.700 0.272 0.000 2.548 74 S HA 0.319 4.965 4.470 0.293 0.000 0.286 74 S C -1.864 172.993 174.600 0.429 0.000 1.098 74 S CA -1.206 57.170 58.200 0.294 0.000 0.930 74 S CB 3.469 66.749 63.200 0.133 0.000 1.070 74 S HN 0.295 8.758 8.310 0.254 0.000 0.480 75 L N 3.852 125.349 121.223 0.458 0.000 2.530 75 L HA -0.020 4.109 4.340 -0.352 0.000 0.273 75 L C -1.375 175.477 176.870 -0.029 0.000 1.141 75 L CA 0.283 55.176 54.840 0.088 0.000 0.905 75 L CB 0.133 42.330 42.059 0.229 0.000 1.202 75 L HN 0.420 8.925 8.230 0.458 0.000 0.473 76 A N 8.828 131.559 122.820 -0.150 0.000 1.887 76 A HA 0.066 4.434 4.320 0.079 0.000 0.212 76 A C -0.535 177.114 177.584 0.109 0.000 1.198 76 A CA 1.487 53.534 52.037 0.016 0.000 0.628 76 A CB 1.637 20.694 19.000 0.096 0.000 0.847 76 A HN 0.333 8.274 8.150 -0.349 0.000 0.449 77 W N -7.207 114.008 121.300 -0.141 0.000 3.479 77 W HA 0.297 4.906 4.660 -0.085 0.000 0.304 77 W C -3.240 173.177 176.519 -0.171 0.000 1.243 77 W CA -1.935 55.340 57.345 -0.117 0.000 1.202 77 W CB 1.355 30.770 29.460 -0.075 0.000 1.346 77 W HN -0.182 7.625 8.180 -0.621 0.000 0.539 78 A N 3.080 125.960 122.820 0.099 0.000 2.319 78 A HA 0.594 4.957 4.320 -0.173 -0.146 0.310 78 A C -1.548 176.137 177.584 0.168 0.000 1.152 78 A CA -0.891 51.149 52.037 0.005 0.000 0.783 78 A CB 2.173 21.150 19.000 -0.038 0.000 1.184 78 A HN 0.298 8.545 8.150 0.162 0.000 0.474 79 R N 5.271 125.900 120.500 0.216 0.000 2.549 79 R HA 0.184 4.595 4.340 0.117 0.000 0.291 79 R C -0.611 175.761 176.300 0.120 0.000 1.164 79 R CA 0.204 56.422 56.100 0.196 0.000 0.973 79 R CB 2.134 32.593 30.300 0.265 0.000 1.210 79 R HN 0.829 9.079 8.270 0.148 0.108 0.422 80 D N 5.869 126.300 120.400 0.050 0.000 2.981 80 D HA -0.274 4.376 4.640 0.017 0.000 0.223 80 D C -0.241 176.062 176.300 0.004 0.000 1.151 80 D CA 1.161 55.178 54.000 0.028 0.000 0.827 80 D CB -0.783 40.040 40.800 0.038 0.000 1.101 80 D HN 0.910 9.304 8.370 0.040 0.000 0.426 81 G N -6.732 102.048 108.800 -0.034 0.000 2.213 81 G HA2 -0.373 3.512 3.960 -0.125 0.000 0.236 81 G HA3 -0.373 3.547 3.960 -0.066 0.000 0.236 81 G C -1.362 173.455 174.900 -0.138 0.000 0.991 81 G CA -0.224 44.823 45.100 -0.089 0.000 0.629 81 G HN 0.369 8.608 8.290 -0.030 0.032 0.517 82 L N 1.281 122.449 121.223 -0.092 0.000 2.264 82 L HA 0.404 4.748 4.340 -0.263 -0.162 0.289 82 L C -1.382 175.315 176.870 -0.287 0.000 1.044 82 L CA -0.966 53.777 54.840 -0.161 0.000 0.807 82 L CB 0.817 42.871 42.059 -0.010 0.000 1.192 82 L HN -0.476 7.558 8.230 -0.012 0.190 0.425 83 L N 3.869 124.829 121.223 -0.440 0.000 2.316 83 L HA 0.593 4.640 4.340 -0.751 -0.157 0.280 83 L C -0.647 175.695 176.870 -0.879 0.000 1.006 83 L CA -0.927 53.510 54.840 -0.671 0.000 0.836 83 L CB 1.466 43.223 42.059 -0.504 0.000 1.221 83 L HN 0.747 8.761 8.230 -0.360 0.000 0.418 84 G N 1.916 109.759 108.800 -1.595 0.000 2.356 84 G HA2 0.580 4.331 3.960 -0.648 0.000 0.312 84 G HA3 0.580 3.415 3.960 -1.875 0.000 0.312 84 G C -1.884 172.479 174.900 -0.895 0.000 1.096 84 G CA -1.138 43.182 45.100 -1.299 0.000 0.950 84 G HN 0.721 7.741 8.290 -2.117 0.000 0.428 85 F N 4.873 124.637 119.950 -0.310 0.000 2.399 85 F HA 0.480 5.127 4.527 -0.091 -0.175 0.328 85 F C -1.076 174.704 175.800 -0.033 0.000 1.084 85 F CA -0.834 57.099 58.000 -0.111 0.000 1.053 85 F CB 3.267 42.252 39.000 -0.025 0.000 1.209 85 F HN 0.978 9.241 8.300 0.110 0.102 0.502 86 E N 1.206 121.532 120.200 0.210 0.000 2.191 86 E HA 0.496 5.074 4.350 0.161 -0.131 0.278 86 E C -0.540 176.154 176.600 0.157 0.000 0.972 86 E CA -2.556 53.944 56.400 0.168 0.000 0.804 86 E CB 3.066 32.856 29.700 0.149 0.000 1.110 86 E HN 0.889 9.389 8.360 0.234 0.000 0.394 87 C N 7.114 126.485 119.300 0.118 0.000 2.585 87 C HA -0.169 4.347 4.460 0.092 0.000 0.406 87 C C 0.299 175.344 174.990 0.091 0.000 1.312 87 C CA 1.931 61.003 59.018 0.089 0.000 1.924 87 C CB 0.616 28.386 27.740 0.050 0.000 2.578 87 C HN 0.205 8.391 8.230 0.116 0.113 0.580 88 Q N 4.765 124.623 119.800 0.097 0.000 2.581 88 Q HA 0.077 4.471 4.340 0.089 0.000 0.222 88 Q C 0.081 176.156 176.000 0.125 0.000 0.904 88 Q CA 0.865 56.730 55.803 0.104 0.000 0.923 88 Q CB 2.512 31.314 28.738 0.106 0.000 1.117 88 Q HN 0.149 8.479 8.270 0.101 0.000 0.618 89 H N -0.240 118.844 119.070 0.025 0.000 3.036 89 H HA 0.245 4.810 4.556 0.015 0.000 0.295 89 H C -2.355 172.979 175.328 0.010 0.000 1.124 89 H CA -0.407 55.650 56.048 0.015 0.000 1.507 89 H CB 1.907 31.675 29.762 0.010 0.000 1.591 89 H HN -0.086 8.296 8.280 0.170 0.000 0.510 90 I N 7.133 127.647 120.570 -0.094 0.000 2.315 90 I HA 0.033 4.224 4.170 0.035 0.000 0.291 90 I C -0.950 175.094 176.117 -0.122 0.000 1.006 90 I CA -0.945 60.327 61.300 -0.047 0.000 1.265 90 I CB 0.917 38.894 38.000 -0.037 0.000 1.387 90 I HN 0.162 8.278 8.210 -0.157 0.000 0.475 91 D N 6.024 126.424 120.400 -0.001 0.000 2.423 91 D HA -0.134 4.502 4.640 -0.007 0.000 0.238 91 D C 1.311 177.579 176.300 -0.053 0.000 1.142 91 D CA 0.411 54.412 54.000 0.003 0.000 0.884 91 D CB 1.811 42.651 40.800 0.065 0.000 1.199 91 D HN -0.557 7.848 8.370 0.059 0.000 0.438 92 L N 3.466 124.652 121.223 -0.061 0.000 2.012 92 L HA -0.334 3.954 4.340 -0.087 0.000 0.210 92 L C 2.089 178.896 176.870 -0.104 0.000 1.073 92 L CA 3.478 58.271 54.840 -0.078 0.000 0.748 92 L CB 0.046 42.068 42.059 -0.061 0.000 0.891 92 L HN 0.485 8.692 8.230 -0.037 0.000 0.431 93 D N -1.973 118.364 120.400 -0.105 0.000 2.144 93 D HA -0.239 4.238 4.640 -0.272 0.000 0.200 93 D C 2.004 178.132 176.300 -0.287 0.000 0.978 93 D CA 2.951 56.823 54.000 -0.213 0.000 0.833 93 D CB -0.139 40.590 40.800 -0.119 0.000 0.961 93 D HN -0.282 8.244 8.370 -0.059 -0.192 0.470 94 S N 0.350 116.013 115.700 -0.061 0.000 2.353 94 S HA -0.383 4.215 4.470 0.215 0.000 0.222 94 S C 2.020 176.611 174.600 -0.016 0.000 1.035 94 S CA 3.281 61.507 58.200 0.042 0.000 1.025 94 S CB -0.071 63.152 63.200 0.038 0.000 0.902 94 S HN -0.712 7.754 8.310 -0.031 -0.174 0.440 95 I N 0.816 121.352 120.570 -0.056 0.000 2.286 95 I HA -0.533 3.623 4.170 -0.023 0.000 0.248 95 I C 1.305 177.373 176.117 -0.081 0.000 1.115 95 I CA 4.035 65.304 61.300 -0.052 0.000 1.392 95 I CB -0.294 37.672 38.000 -0.057 0.000 1.065 95 I HN 0.502 8.569 8.210 -0.061 0.107 0.418 96 S N 0.318 115.922 115.700 -0.160 0.000 2.383 96 S HA -0.331 4.064 4.470 -0.125 0.000 0.229 96 S C 2.288 176.775 174.600 -0.188 0.000 1.030 96 S CA 3.992 62.072 58.200 -0.200 0.000 1.002 96 S CB -0.489 62.540 63.200 -0.286 0.000 0.829 96 S HN 0.127 8.241 8.310 -0.180 0.089 0.467 97 H N 0.922 119.958 119.070 -0.057 0.000 2.333 97 H HA -0.177 4.332 4.556 -0.078 0.000 0.302 97 H C 1.988 177.251 175.328 -0.109 0.000 1.075 97 H CA 2.400 58.398 56.048 -0.083 0.000 1.348 97 H CB 0.016 29.723 29.762 -0.092 0.000 1.393 97 H HN -0.199 7.766 8.280 -0.369 0.094 0.509 98 L N 0.142 121.382 121.223 0.028 0.000 1.989 98 L HA -0.339 3.944 4.340 -0.095 0.000 0.211 98 L C 1.706 178.567 176.870 -0.015 0.000 1.071 98 L CA 3.253 58.083 54.840 -0.018 0.000 0.749 98 L CB -0.175 41.902 42.059 0.030 0.000 0.890 98 L HN 0.234 8.490 8.230 0.043 0.000 0.431 99 R N -1.944 118.551 120.500 -0.008 0.000 2.092 99 R HA -0.404 3.943 4.340 0.013 0.000 0.231 99 R C 1.930 178.223 176.300 -0.011 0.000 1.119 99 R CA 3.616 59.714 56.100 -0.004 0.000 0.970 99 R CB -0.172 30.121 30.300 -0.012 0.000 0.864 99 R HN 0.371 8.631 8.270 -0.017 0.000 0.440 100 R N -0.621 119.866 120.500 -0.022 0.000 2.096 100 R HA -0.240 4.090 4.340 -0.016 0.000 0.235 100 R C 2.176 178.460 176.300 -0.026 0.000 1.127 100 R CA 2.264 58.352 56.100 -0.020 0.000 0.968 100 R CB -1.001 29.291 30.300 -0.013 0.000 0.861 100 R HN -0.533 7.721 8.270 -0.027 0.000 0.440 101 L N -1.199 119.991 121.223 -0.055 0.000 2.056 101 L HA -0.199 4.098 4.340 -0.072 0.000 0.207 101 L C 1.349 178.206 176.870 -0.021 0.000 1.078 101 L CA 3.115 57.900 54.840 -0.092 0.000 0.749 101 L CB -0.358 41.538 42.059 -0.272 0.000 0.901 101 L HN -0.109 8.084 8.230 -0.062 0.000 0.433 102 V N -0.077 119.844 119.914 0.010 0.000 2.343 102 V HA -0.575 3.603 4.120 0.097 0.000 0.247 102 V C 1.938 178.052 176.094 0.033 0.000 1.051 102 V CA 5.247 67.579 62.300 0.054 0.000 1.036 102 V CB -0.373 31.483 31.823 0.055 0.000 0.654 102 V HN -0.248 7.937 8.190 -0.007 0.000 0.451 103 E N 0.511 120.721 120.200 0.016 0.000 2.058 103 E HA -0.316 4.044 4.350 0.016 0.000 0.194 103 E C 2.992 179.599 176.600 0.012 0.000 0.997 103 E CA 2.867 59.274 56.400 0.012 0.000 0.801 103 E CB -0.018 29.683 29.700 0.002 0.000 0.746 103 E HN -0.090 8.275 8.360 0.008 0.000 0.450 104 L N -0.802 120.424 121.223 0.004 0.000 2.012 104 L HA -0.326 4.002 4.340 -0.020 0.000 0.210 104 L C 0.835 177.712 176.870 0.011 0.000 1.073 104 L CA 2.617 57.454 54.840 -0.006 0.000 0.748 104 L CB 0.013 42.063 42.059 -0.014 0.000 0.891 104 L HN 0.129 8.251 8.230 -0.001 0.108 0.431 105 N N -5.393 113.337 118.700 0.050 0.000 2.446 105 N HA -0.077 4.711 4.740 0.079 0.000 0.179 105 N C -0.468 175.099 175.510 0.094 0.000 1.054 105 N CA 0.595 53.699 53.050 0.091 0.000 0.905 105 N CB 1.046 39.631 38.487 0.164 0.000 0.973 105 N HN -0.456 7.955 8.380 0.051 0.000 0.448 106 L N -2.566 118.700 121.223 0.072 0.000 3.601 106 L HA -0.347 4.029 4.340 0.060 0.000 0.469 106 L C -0.907 176.036 176.870 0.122 0.000 1.294 106 L CA 0.402 55.293 54.840 0.086 0.000 0.829 106 L CB -1.338 40.776 42.059 0.091 0.000 1.628 106 L HN -0.510 7.556 8.230 0.051 0.195 0.868 107 G N -2.260 106.552 108.800 0.020 0.000 3.042 107 G HA2 -0.089 3.741 3.960 -0.216 0.000 0.212 107 G HA3 -0.089 3.798 3.960 -0.121 0.000 0.212 107 G C -1.181 173.418 174.900 -0.502 0.000 1.166 107 G CA -0.662 44.306 45.100 -0.221 0.000 0.767 107 G HN 0.156 8.465 8.290 0.031 0.000 0.546 108 D N -2.550 117.754 120.400 -0.160 0.000 8.956 108 D HA -0.264 4.376 4.640 0.001 0.000 0.275 108 D C 0.190 176.454 176.300 -0.059 0.000 2.495 108 D CA 1.105 55.059 54.000 -0.077 0.000 2.321 108 D CB 0.840 41.611 40.800 -0.047 0.000 0.956 108 D HN -0.242 8.029 8.370 -0.044 0.073 0.669 109 E N 5.015 125.211 120.200 -0.006 0.000 2.472 109 E HA -0.225 4.132 4.350 0.012 0.000 0.200 109 E C 1.147 177.761 176.600 0.023 0.000 1.046 109 E CA 2.435 58.842 56.400 0.012 0.000 0.871 109 E CB -0.287 29.425 29.700 0.020 0.000 0.806 109 E HN 0.572 8.935 8.360 0.006 0.000 0.533 110 E N 1.448 121.660 120.200 0.020 0.000 2.130 110 E HA -0.295 4.242 4.350 0.042 -0.162 0.196 110 E C 1.904 178.532 176.600 0.047 0.000 0.998 110 E CA 2.579 59.001 56.400 0.037 0.000 0.806 110 E CB -0.467 29.262 29.700 0.047 0.000 0.738 110 E HN 0.102 8.396 8.360 0.013 0.074 0.459 111 L N -2.527 118.711 121.223 0.026 0.000 2.131 111 L HA -0.242 4.134 4.340 0.060 0.000 0.210 111 L C 2.335 179.258 176.870 0.088 0.000 1.092 111 L CA 2.298 57.164 54.840 0.044 0.000 0.759 111 L CB -0.072 41.987 42.059 0.000 0.000 0.903 111 L HN -0.568 7.634 8.230 -0.010 0.022 0.435 112 L N -5.331 115.939 121.223 0.079 0.000 2.478 112 L HA -0.110 4.277 4.340 0.078 0.000 0.223 112 L C 0.816 177.802 176.870 0.194 0.000 1.140 112 L CA 1.179 56.081 54.840 0.102 0.000 0.842 112 L CB -0.389 41.708 42.059 0.064 0.000 0.953 112 L HN -0.369 7.745 8.230 0.054 0.149 0.452 113 E N -2.769 117.518 120.200 0.145 0.000 2.465 113 E HA 0.000 4.429 4.350 0.132 0.000 0.195 113 E C -0.190 176.443 176.600 0.055 0.000 1.028 113 E CA -0.573 55.892 56.400 0.108 0.000 0.899 113 E CB -0.111 29.625 29.700 0.060 0.000 1.032 113 E HN -0.457 7.770 8.360 0.109 0.198 0.468 114 R N 0.035 120.596 120.500 0.101 0.000 2.811 114 R HA 0.005 4.331 4.340 -0.023 0.000 0.237 114 R C -0.418 175.652 176.300 -0.384 0.000 1.231 114 R CA -0.380 55.710 56.100 -0.017 0.000 1.070 114 R CB 0.789 31.148 30.300 0.098 0.000 1.126 114 R HN -0.784 7.556 8.270 0.228 0.068 0.540 115 E N -0.594 119.408 120.200 -0.330 0.000 2.256 115 E HA 0.183 4.006 4.350 -0.878 0.000 0.267 115 E C -0.148 176.372 176.600 -0.133 0.000 0.892 115 E CA -1.628 54.503 56.400 -0.447 0.000 0.775 115 E CB 1.961 31.554 29.700 -0.178 0.000 1.207 115 E HN -0.082 8.205 8.360 -0.122 0.000 0.420 116 L N 5.916 127.174 121.223 0.059 0.000 2.081 116 L HA -0.313 4.333 4.340 0.510 0.000 0.212 116 L C 1.180 178.225 176.870 0.290 0.000 1.080 116 L CA 3.045 58.104 54.840 0.365 0.000 0.754 116 L CB 0.112 42.421 42.059 0.416 0.000 0.893 116 L HN 0.836 9.049 8.230 -0.029 0.000 0.433 117 A N -2.479 120.431 122.820 0.150 0.000 2.121 117 A HA -0.185 4.156 4.320 0.035 0.000 0.218 117 A C 1.032 178.641 177.584 0.042 0.000 1.154 117 A CA 2.213 54.279 52.037 0.048 0.000 0.679 117 A CB -0.473 18.503 19.000 -0.040 0.000 0.795 117 A HN 0.182 8.775 8.150 0.100 -0.382 0.458 118 L N -5.551 115.711 121.223 0.064 0.000 2.446 118 L HA -0.005 4.351 4.340 0.028 0.000 0.219 118 L C -0.625 176.304 176.870 0.098 0.000 1.116 118 L CA -0.158 54.714 54.840 0.054 0.000 0.844 118 L CB 0.595 42.672 42.059 0.031 0.000 0.970 118 L HN -0.086 7.988 8.230 0.070 0.197 0.457 119 L N 0.278 121.599 121.223 0.164 0.000 2.312 119 L HA -0.027 4.396 4.340 0.138 0.000 0.287 119 L C -0.875 176.095 176.870 0.167 0.000 1.091 119 L CA 0.031 54.975 54.840 0.173 0.000 0.846 119 L CB -0.817 41.371 42.059 0.215 0.000 1.219 119 L HN -0.658 7.508 8.230 0.198 0.184 0.439 120 V N 3.474 123.456 119.914 0.114 0.000 3.096 120 V HA 0.173 4.366 4.120 0.122 0.000 0.319 120 V C -0.120 176.027 176.094 0.089 0.000 1.103 120 V CA -2.132 60.222 62.300 0.090 0.000 1.016 120 V CB 2.225 34.068 31.823 0.034 0.000 1.090 120 V HN -0.330 7.919 8.190 0.097 0.000 0.449 121 S N 2.486 118.231 115.700 0.075 0.000 2.606 121 S HA -0.134 4.473 4.470 0.228 0.000 0.257 121 S C 0.479 175.176 174.600 0.163 0.000 1.327 121 S CA -0.283 58.018 58.200 0.169 0.000 0.984 121 S CB 0.586 63.918 63.200 0.219 0.000 0.941 121 S HN -0.154 8.174 8.310 0.029 0.000 0.576 122 A N -0.843 122.116 122.820 0.231 0.000 2.024 122 A HA -0.259 4.134 4.320 0.122 0.000 0.220 122 A C -0.642 177.057 177.584 0.191 0.000 1.164 122 A CA 1.847 53.984 52.037 0.166 0.000 0.643 122 A CB -0.125 18.950 19.000 0.125 0.000 0.806 122 A HN 0.515 8.855 8.150 0.316 0.000 0.451 123 H N -3.023 116.090 119.070 0.072 0.000 2.459 123 H HA 0.241 4.823 4.556 0.045 0.000 0.332 123 H C -1.944 173.414 175.328 0.050 0.000 1.094 123 H CA -1.842 54.238 56.048 0.053 0.000 1.224 123 H CB 0.874 30.664 29.762 0.047 0.000 1.449 123 H HN -0.470 8.068 8.280 0.471 0.025 0.484 124 D N 2.074 122.427 120.400 -0.078 0.000 2.498 124 D HA 0.170 4.665 4.640 -0.243 0.000 0.247 124 D C -1.589 174.660 176.300 -0.087 0.000 1.070 124 D CA -0.900 53.020 54.000 -0.133 0.000 0.842 124 D CB 2.158 42.929 40.800 -0.049 0.000 1.361 124 D HN 0.104 8.493 8.370 0.031 0.000 0.484 125 D N 0.000 120.336 120.400 -0.106 0.000 6.856 125 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 125 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 125 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 125 D HN 0.000 8.283 8.370 -0.145 0.000 0.683