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 1c89_40_A DATA FIRST_RESID 1 DATA SEQUENCE NKASVVANQL IPINTALTLI MMKAEVVTPM GIPAEEIPNL VGMQVNRAVP DATA SEQUENCE LGTTLMPDMV KNYEDGTTSP GLKSVVANQL IPINTALTLV MMKAEEVSPK DATA SEQUENCE GIPSEEISKL VGMQVNRAVY LDQTLMPDMV KNYE 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 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 1 N C 0.000 175.503 175.510 -0.011 0.000 1.280 1 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 1 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 2 K N 0.155 120.548 120.400 -0.013 0.000 2.132 2 K HA 0.142 4.455 4.320 -0.011 0.000 0.240 2 K C 0.218 176.809 176.600 -0.014 0.000 1.036 2 K CA -0.700 55.579 56.287 -0.013 0.000 0.888 2 K CB 0.509 33.001 32.500 -0.014 0.000 1.071 2 K HN 0.131 8.373 8.250 -0.013 0.000 0.502 3 A N -0.771 122.040 122.820 -0.014 0.000 2.386 3 A HA -0.059 4.348 4.320 -0.014 -0.095 0.248 3 A C -1.053 176.519 177.584 -0.019 0.000 1.082 3 A CA 0.051 52.079 52.037 -0.015 0.000 0.789 3 A CB 0.646 19.638 19.000 -0.013 0.000 1.025 3 A HN 0.150 8.292 8.150 -0.013 0.000 0.490 4 S N -1.128 114.560 115.700 -0.021 0.000 2.681 4 S HA 0.225 4.676 4.470 -0.032 0.000 0.299 4 S C -0.166 174.417 174.600 -0.027 0.000 1.113 4 S CA -1.803 56.381 58.200 -0.027 0.000 1.013 4 S CB 1.767 64.951 63.200 -0.028 0.000 1.076 4 S HN 0.719 8.898 8.310 -0.018 0.120 0.534 5 V N 4.873 124.766 119.914 -0.034 0.000 2.352 5 V HA -0.043 4.183 4.120 -0.023 -0.120 0.253 5 V C -1.432 174.647 176.094 -0.026 0.000 1.083 5 V CA 0.117 62.399 62.300 -0.030 0.000 0.993 5 V CB -2.211 29.588 31.823 -0.039 0.000 1.111 5 V HN 0.015 8.179 8.190 -0.043 0.000 0.490 6 V N 7.642 127.545 119.914 -0.019 0.000 2.334 6 V HA 0.300 4.538 4.120 -0.017 -0.128 0.281 6 V C -0.672 175.416 176.094 -0.011 0.000 1.016 6 V CA -2.798 59.493 62.300 -0.015 0.000 0.832 6 V CB 0.372 32.187 31.823 -0.014 0.000 0.999 6 V HN 0.859 9.038 8.190 -0.017 0.000 0.439 7 A N 8.593 131.408 122.820 -0.009 0.000 2.566 7 A HA -0.076 4.515 4.320 -0.006 -0.274 0.245 7 A C -0.622 176.959 177.584 -0.006 0.000 1.056 7 A CA 0.451 52.484 52.037 -0.006 0.000 0.757 7 A CB 0.619 19.616 19.000 -0.004 0.000 0.979 7 A HN 0.408 8.552 8.150 -0.010 0.000 0.508 8 N N 3.134 121.831 118.700 -0.005 0.000 2.251 8 N HA -0.157 4.580 4.740 -0.005 0.000 0.181 8 N C 0.665 176.172 175.510 -0.004 0.000 1.019 8 N CA 1.795 54.842 53.050 -0.005 0.000 0.862 8 N CB 0.996 39.480 38.487 -0.004 0.000 0.992 8 N HN -0.038 8.339 8.380 -0.005 0.000 0.429 9 Q N -1.847 117.951 119.800 -0.004 0.000 2.171 9 Q HA 0.142 4.480 4.340 -0.003 0.000 0.217 9 Q C -0.759 175.238 176.000 -0.004 0.000 0.995 9 Q CA -1.076 54.725 55.803 -0.003 0.000 0.979 9 Q CB 2.075 30.811 28.738 -0.003 0.000 1.152 9 Q HN -0.353 7.915 8.270 -0.003 0.000 0.525 10 L N 0.448 121.669 121.223 -0.004 0.000 2.371 10 L HA 0.067 4.573 4.340 -0.005 -0.169 0.272 10 L C -0.868 175.999 176.870 -0.005 0.000 1.124 10 L CA -0.078 54.759 54.840 -0.005 0.000 0.816 10 L CB 1.476 43.532 42.059 -0.005 0.000 1.129 10 L HN 0.254 8.482 8.230 -0.004 0.000 0.448 11 I N 4.377 124.944 120.570 -0.006 0.000 2.406 11 I HA 0.519 4.685 4.170 -0.007 0.000 0.290 11 I C -1.856 174.254 176.117 -0.012 0.000 0.999 11 I CA -3.335 57.960 61.300 -0.007 0.000 1.124 11 I CB 2.328 40.325 38.000 -0.005 0.000 1.289 11 I HN 0.564 8.655 8.210 -0.006 0.115 0.441 12 P HA 0.134 4.542 4.420 -0.020 0.000 0.312 12 P C -1.047 176.235 177.300 -0.030 0.000 1.307 12 P CA -0.893 62.194 63.100 -0.021 0.000 0.738 12 P CB 0.484 32.171 31.700 -0.021 0.000 1.422 13 I N -2.958 117.586 120.570 -0.044 0.000 2.532 13 I HA -0.252 3.885 4.170 -0.055 0.000 0.292 13 I C 0.085 176.156 176.117 -0.078 0.000 1.014 13 I CA 0.230 61.491 61.300 -0.064 0.000 1.340 13 I CB 0.742 38.691 38.000 -0.084 0.000 1.422 13 I HN -0.196 7.988 8.210 -0.043 0.000 0.528 14 N N 2.383 121.033 118.700 -0.084 0.000 2.608 14 N HA -0.347 4.418 4.740 -0.067 -0.066 0.273 14 N C -1.831 173.653 175.510 -0.044 0.000 1.133 14 N CA 1.284 54.285 53.050 -0.080 0.000 0.726 14 N CB -1.696 36.704 38.487 -0.145 0.000 0.890 14 N HN 0.285 8.618 8.380 -0.078 0.000 0.548 15 T N -0.811 113.728 114.554 -0.025 0.000 2.991 15 T HA 0.147 4.490 4.350 -0.010 0.000 0.303 15 T C -0.872 173.828 174.700 -0.001 0.000 1.015 15 T CA -0.272 61.821 62.100 -0.012 0.000 1.007 15 T CB 2.699 71.559 68.868 -0.013 0.000 1.034 15 T HN -0.626 7.682 8.240 -0.023 -0.082 0.446 16 A N 8.303 131.125 122.820 0.004 0.000 2.671 16 A HA 0.076 4.601 4.320 0.014 -0.196 0.306 16 A C -0.052 177.538 177.584 0.010 0.000 1.473 16 A CA -0.660 51.383 52.037 0.010 0.000 1.155 16 A CB -0.733 18.273 19.000 0.011 0.000 1.123 16 A HN 0.308 8.460 8.150 0.003 0.000 0.545 17 L N 4.518 125.748 121.223 0.011 0.000 2.535 17 L HA -0.225 4.118 4.340 0.006 0.000 0.301 17 L C 0.979 177.854 176.870 0.009 0.000 1.275 17 L CA 1.168 56.013 54.840 0.009 0.000 0.843 17 L CB 0.430 42.496 42.059 0.011 0.000 1.094 17 L HN -0.299 7.940 8.230 0.014 0.000 0.532 18 T N -1.988 112.570 114.554 0.006 0.000 2.841 18 T HA 0.146 4.500 4.350 0.007 0.000 0.276 18 T C 0.495 175.197 174.700 0.004 0.000 1.003 18 T CA -1.839 60.264 62.100 0.005 0.000 0.995 18 T CB 1.549 70.419 68.868 0.004 0.000 1.260 18 T HN -0.280 7.962 8.240 0.004 0.000 0.581 19 L N -0.174 121.051 121.223 0.003 0.000 2.027 19 L HA -0.217 4.124 4.340 0.002 0.000 0.206 19 L C 2.630 179.501 176.870 0.000 0.000 1.074 19 L CA 3.645 58.486 54.840 0.002 0.000 0.745 19 L CB -0.412 41.648 42.059 0.002 0.000 0.898 19 L HN 0.122 8.354 8.230 0.004 0.000 0.433 20 I N -3.455 117.115 120.570 0.000 0.000 2.335 20 I HA -0.402 3.768 4.170 -0.001 0.000 0.251 20 I C 0.857 176.973 176.117 -0.001 0.000 1.129 20 I CA 2.850 64.149 61.300 -0.001 0.000 1.402 20 I CB -0.364 37.636 38.000 -0.000 0.000 1.069 20 I HN -0.299 7.912 8.210 0.001 0.000 0.424 21 M N -3.812 115.787 119.600 -0.001 0.000 2.562 21 M HA -0.186 4.293 4.480 -0.002 0.000 0.257 21 M C -0.838 175.461 176.300 -0.002 0.000 1.099 21 M CA 1.375 56.674 55.300 -0.001 0.000 1.099 21 M CB 0.803 33.403 32.600 0.000 0.000 1.427 21 M HN -0.952 7.323 8.290 0.000 0.016 0.489 22 M N -0.885 118.714 119.600 -0.002 0.000 2.069 22 M HA 0.075 4.552 4.480 -0.005 0.000 0.349 22 M C -1.806 174.490 176.300 -0.006 0.000 1.194 22 M CA -0.872 54.425 55.300 -0.004 0.000 1.081 22 M CB 0.328 32.926 32.600 -0.003 0.000 1.500 22 M HN -0.528 7.563 8.290 -0.001 0.199 0.438 23 K N 5.412 125.807 120.400 -0.008 0.000 2.307 23 K HA 0.216 4.532 4.320 -0.007 0.000 0.263 23 K C -1.645 174.948 176.600 -0.011 0.000 0.973 23 K CA -1.298 54.984 56.287 -0.008 0.000 0.846 23 K CB 2.954 35.450 32.500 -0.007 0.000 1.100 23 K HN 0.145 8.390 8.250 -0.008 0.000 0.438 24 A N 7.104 129.917 122.820 -0.011 0.000 2.923 24 A HA 0.530 4.996 4.320 -0.016 -0.155 0.306 24 A C -0.874 176.703 177.584 -0.012 0.000 1.542 24 A CA -0.960 51.069 52.037 -0.013 0.000 1.225 24 A CB -0.089 18.904 19.000 -0.013 0.000 1.147 24 A HN 0.652 8.797 8.150 -0.009 0.000 0.542 25 E N 3.565 123.758 120.200 -0.012 0.000 2.222 25 E HA 0.230 4.575 4.350 -0.010 0.000 0.272 25 E C -1.025 175.568 176.600 -0.012 0.000 0.982 25 E CA -1.909 54.485 56.400 -0.011 0.000 0.842 25 E CB 3.281 32.975 29.700 -0.010 0.000 1.144 25 E HN -0.355 7.996 8.360 -0.014 0.000 0.397 26 V N 5.411 125.318 119.914 -0.011 0.000 2.276 26 V HA -0.040 4.073 4.120 -0.013 0.000 0.249 26 V C -0.665 175.423 176.094 -0.011 0.000 1.160 26 V CA 0.040 62.334 62.300 -0.011 0.000 1.042 26 V CB -2.296 29.522 31.823 -0.009 0.000 1.224 26 V HN 0.371 8.555 8.190 -0.009 0.000 0.496 27 V N 4.142 124.049 119.914 -0.012 0.000 3.203 27 V HA 0.592 4.706 4.120 -0.010 0.000 0.305 27 V C -1.270 174.817 176.094 -0.013 0.000 1.361 27 V CA -2.578 59.715 62.300 -0.011 0.000 1.066 27 V CB 2.753 34.570 31.823 -0.010 0.000 1.085 27 V HN -0.384 7.798 8.190 -0.014 0.000 0.456 28 T N -1.490 113.057 114.554 -0.011 0.000 2.948 28 T HA 0.470 4.811 4.350 -0.014 0.000 0.285 28 T C -1.783 172.910 174.700 -0.012 0.000 1.019 28 T CA -2.989 59.103 62.100 -0.012 0.000 1.013 28 T CB -0.647 68.215 68.868 -0.010 0.000 1.117 28 T HN -0.158 8.076 8.240 -0.010 0.000 0.533 29 P HA 0.260 4.673 4.420 -0.012 0.000 0.276 29 P C -0.679 176.610 177.300 -0.019 0.000 1.261 29 P CA -1.092 62.000 63.100 -0.014 0.000 0.800 29 P CB 0.819 32.512 31.700 -0.013 0.000 1.066 30 M N -2.349 117.240 119.600 -0.019 0.000 3.763 30 M HA 0.058 4.523 4.480 -0.025 0.000 0.183 30 M C -0.449 175.831 176.300 -0.033 0.000 1.544 30 M CA 0.135 55.420 55.300 -0.024 0.000 1.722 30 M CB -2.507 30.080 32.600 -0.021 0.000 1.155 30 M HN 0.074 8.354 8.290 -0.016 0.000 0.528 31 G N 2.322 111.100 108.800 -0.037 0.000 2.466 31 G HA2 -0.040 3.890 3.960 -0.049 0.000 0.204 31 G HA3 -0.040 3.888 3.960 -0.053 0.000 0.204 31 G C 0.129 174.983 174.900 -0.076 0.000 1.600 31 G CA -0.548 44.521 45.100 -0.053 0.000 1.038 31 G HN -0.082 8.110 8.290 -0.032 0.078 0.515 32 I N 2.012 122.516 120.570 -0.109 0.000 2.441 32 I HA 0.200 4.288 4.170 -0.138 0.000 0.287 32 I C -1.595 174.464 176.117 -0.096 0.000 1.049 32 I CA -1.670 59.546 61.300 -0.141 0.000 1.381 32 I CB -0.545 37.312 38.000 -0.238 0.000 1.409 32 I HN -0.233 7.911 8.210 -0.110 0.000 0.523 33 P HA 0.107 4.498 4.420 -0.047 0.000 0.286 33 P C -0.737 176.531 177.300 -0.053 0.000 1.293 33 P CA -0.841 62.226 63.100 -0.055 0.000 0.770 33 P CB 0.650 32.323 31.700 -0.045 0.000 1.206 34 A N -3.521 119.276 122.820 -0.037 0.000 2.359 34 A HA -0.006 4.294 4.320 -0.033 0.000 0.240 34 A C 2.041 179.610 177.584 -0.025 0.000 1.306 34 A CA 0.345 52.364 52.037 -0.029 0.000 0.898 34 A CB -0.814 18.174 19.000 -0.021 0.000 0.956 34 A HN 0.582 8.713 8.150 -0.032 0.000 0.497 35 E N -0.252 119.931 120.200 -0.029 0.000 2.072 35 E HA -0.196 4.145 4.350 -0.015 0.000 0.191 35 E C 0.973 177.564 176.600 -0.015 0.000 0.985 35 E CA 2.450 58.838 56.400 -0.020 0.000 0.801 35 E CB -0.170 29.516 29.700 -0.023 0.000 0.750 35 E HN 0.154 8.384 8.360 -0.037 0.107 0.452 36 E N -2.210 117.978 120.200 -0.021 0.000 2.335 36 E HA 0.151 4.503 4.350 0.004 0.000 0.191 36 E C 0.034 176.634 176.600 -0.001 0.000 1.077 36 E CA -1.478 54.919 56.400 -0.005 0.000 1.010 36 E CB -1.189 28.509 29.700 -0.004 0.000 1.141 36 E HN -0.004 8.334 8.360 -0.036 0.000 0.452 37 I N 2.702 123.268 120.570 -0.007 0.000 2.113 37 I HA -0.351 3.815 4.170 -0.007 0.000 0.242 37 I C -0.753 175.367 176.117 0.006 0.000 1.057 37 I CA 5.981 67.279 61.300 -0.003 0.000 1.314 37 I CB -3.039 34.958 38.000 -0.005 0.000 1.022 37 I HN -0.546 7.466 8.210 -0.011 0.192 0.408 38 P HA -0.050 4.376 4.420 0.011 0.000 0.222 38 P C 0.326 177.639 177.300 0.021 0.000 1.153 38 P CA 2.349 65.456 63.100 0.012 0.000 0.798 38 P CB -0.390 31.316 31.700 0.010 0.000 0.796 39 N N -3.191 115.525 118.700 0.026 0.000 2.368 39 N HA -0.075 4.688 4.740 0.038 0.000 0.176 39 N C 1.155 176.703 175.510 0.063 0.000 1.021 39 N CA 1.770 54.846 53.050 0.043 0.000 0.888 39 N CB 0.530 39.045 38.487 0.048 0.000 0.995 39 N HN -0.311 7.938 8.380 0.021 0.143 0.437 40 L N -1.046 120.210 121.223 0.055 0.000 2.162 40 L HA -0.015 4.580 4.340 0.133 -0.175 0.205 40 L C 0.189 177.091 176.870 0.053 0.000 1.086 40 L CA 0.938 55.821 54.840 0.072 0.000 0.778 40 L CB 0.753 42.827 42.059 0.024 0.000 0.928 40 L HN 0.566 8.687 8.230 0.034 0.129 0.446 41 V N -2.700 117.232 119.914 0.031 0.000 3.083 41 V HA -0.573 3.559 4.120 0.020 0.000 0.303 41 V C 1.241 177.351 176.094 0.027 0.000 1.151 41 V CA 3.264 65.578 62.300 0.023 0.000 1.275 41 V CB 0.079 31.911 31.823 0.015 0.000 0.950 41 V HN -0.200 7.893 8.190 0.025 0.112 0.506 42 G N 4.589 113.402 108.800 0.022 0.000 2.155 42 G HA2 -0.329 3.858 3.960 0.016 0.000 0.257 42 G HA3 -0.329 3.642 3.960 0.019 0.000 0.257 42 G C -0.346 174.569 174.900 0.025 0.000 0.983 42 G CA 0.621 45.733 45.100 0.020 0.000 0.676 42 G HN 0.469 8.653 8.290 0.018 0.117 0.528 43 M N -3.360 116.263 119.600 0.037 0.000 2.238 43 M HA 0.064 4.570 4.480 0.042 0.000 0.347 43 M C -1.190 175.128 176.300 0.029 0.000 1.173 43 M CA 1.014 56.342 55.300 0.047 0.000 1.147 43 M CB 0.642 33.294 32.600 0.088 0.000 1.547 43 M HN -0.692 7.558 8.290 0.039 0.063 0.455 44 Q N 3.125 122.935 119.800 0.018 0.000 2.278 44 Q HA 0.317 4.836 4.340 0.000 -0.179 0.257 44 Q C -0.130 175.869 176.000 -0.000 0.000 0.928 44 Q CA -1.211 54.593 55.803 0.002 0.000 0.932 44 Q CB 1.500 30.235 28.738 -0.006 0.000 1.221 44 Q HN 0.151 8.430 8.270 0.016 0.000 0.434 45 V N 1.024 120.935 119.914 -0.005 0.000 3.036 45 V HA 0.080 4.208 4.120 0.012 0.000 0.308 45 V C -0.165 175.913 176.094 -0.028 0.000 1.070 45 V CA -2.250 60.048 62.300 -0.004 0.000 1.056 45 V CB 1.075 32.897 31.823 -0.001 0.000 1.084 45 V HN 0.238 8.423 8.190 -0.008 0.000 0.471 46 N N 0.826 119.511 118.700 -0.025 0.000 2.325 46 N HA 0.134 4.836 4.740 -0.063 0.000 0.182 46 N C -0.340 175.142 175.510 -0.046 0.000 1.088 46 N CA 1.504 54.529 53.050 -0.043 0.000 0.879 46 N CB 1.590 40.060 38.487 -0.028 0.000 0.983 46 N HN 0.074 8.448 8.380 -0.010 0.000 0.471 47 R N -2.300 118.181 120.500 -0.032 0.000 2.831 47 R HA 0.225 4.541 4.340 -0.039 0.000 0.266 47 R C -1.377 174.907 176.300 -0.025 0.000 1.051 47 R CA -1.825 54.257 56.100 -0.030 0.000 0.943 47 R CB 3.311 33.600 30.300 -0.019 0.000 1.228 47 R HN -0.497 7.717 8.270 -0.022 0.042 0.467 48 A N 1.130 123.936 122.820 -0.023 0.000 2.425 48 A HA 0.108 4.585 4.320 -0.021 -0.170 0.249 48 A C -0.684 176.893 177.584 -0.012 0.000 1.084 48 A CA 0.088 52.114 52.037 -0.019 0.000 0.781 48 A CB 0.673 19.662 19.000 -0.018 0.000 1.019 48 A HN 0.436 8.572 8.150 -0.024 0.000 0.490 49 V N 2.253 122.161 119.914 -0.010 0.000 2.555 49 V HA 0.529 4.645 4.120 -0.006 0.000 0.302 49 V C -1.373 174.718 176.094 -0.006 0.000 1.038 49 V CA -3.260 59.037 62.300 -0.006 0.000 0.887 49 V CB 2.573 34.394 31.823 -0.004 0.000 0.991 49 V HN 1.135 9.184 8.190 -0.011 0.135 0.434 50 P HA 0.131 4.547 4.420 -0.005 0.000 0.286 50 P C -1.365 175.933 177.300 -0.005 0.000 1.293 50 P CA -1.276 61.821 63.100 -0.005 0.000 0.770 50 P CB 0.677 32.374 31.700 -0.005 0.000 1.206 51 L N -2.919 118.301 121.223 -0.005 0.000 2.395 51 L HA -0.301 4.137 4.340 -0.005 -0.101 0.269 51 L C 1.214 178.081 176.870 -0.005 0.000 1.133 51 L CA 0.769 55.606 54.840 -0.005 0.000 0.812 51 L CB 0.866 42.922 42.059 -0.004 0.000 1.125 51 L HN -0.176 8.052 8.230 -0.005 0.000 0.452 52 G N 1.247 110.044 108.800 -0.005 0.000 2.225 52 G HA2 -0.382 3.667 3.960 -0.007 0.000 0.267 52 G HA3 -0.382 3.575 3.960 -0.006 0.000 0.267 52 G C -0.528 174.368 174.900 -0.007 0.000 1.024 52 G CA 0.812 45.908 45.100 -0.006 0.000 0.784 52 G HN 0.132 8.290 8.290 -0.005 0.129 0.507 53 T N 0.881 115.431 114.554 -0.006 0.000 2.832 53 T HA -0.013 4.333 4.350 -0.007 0.000 0.296 53 T C -0.529 174.165 174.700 -0.009 0.000 0.968 53 T CA 0.629 62.725 62.100 -0.007 0.000 1.107 53 T CB 0.583 69.448 68.868 -0.005 0.000 0.916 53 T HN -0.715 7.499 8.240 -0.006 0.023 0.517 54 T N 5.054 119.601 114.554 -0.011 0.000 2.856 54 T HA -0.152 4.187 4.350 -0.018 0.000 0.306 54 T C -0.217 174.471 174.700 -0.019 0.000 1.062 54 T CA 0.008 62.098 62.100 -0.017 0.000 1.083 54 T CB 0.788 69.645 68.868 -0.018 0.000 0.984 54 T HN 0.274 8.508 8.240 -0.010 0.000 0.542 55 L N 6.263 127.468 121.223 -0.030 0.000 2.385 55 L HA 0.243 4.572 4.340 -0.018 0.000 0.285 55 L C -1.897 174.941 176.870 -0.053 0.000 1.125 55 L CA -0.896 53.922 54.840 -0.037 0.000 0.890 55 L CB -0.967 41.060 42.059 -0.054 0.000 1.251 55 L HN 0.331 8.540 8.230 -0.034 0.000 0.445 56 M N 7.136 126.721 119.600 -0.024 0.000 2.277 56 M HA 0.421 4.875 4.480 -0.044 0.000 0.350 56 M C -1.631 174.676 176.300 0.012 0.000 1.180 56 M CA -2.357 52.931 55.300 -0.020 0.000 1.103 56 M CB 1.919 34.520 32.600 0.002 0.000 1.577 56 M HN -0.293 7.993 8.290 -0.006 0.000 0.459 57 P HA 0.029 4.622 4.420 0.288 0.000 0.222 57 P C -0.211 177.235 177.300 0.244 0.000 1.153 57 P CA 1.454 64.665 63.100 0.185 0.000 0.798 57 P CB 0.261 32.010 31.700 0.080 0.000 0.796 58 D N -3.268 117.200 120.400 0.114 0.000 2.323 58 D HA -0.019 4.670 4.640 0.083 0.000 0.209 58 D C 0.423 176.760 176.300 0.061 0.000 0.973 58 D CA 1.932 55.979 54.000 0.078 0.000 0.874 58 D CB 0.063 40.890 40.800 0.045 0.000 0.930 58 D HN 0.302 8.689 8.370 0.072 0.026 0.521 59 M N -2.985 116.655 119.600 0.066 0.000 2.371 59 M HA 0.098 4.596 4.480 0.030 0.000 0.246 59 M C -1.215 175.121 176.300 0.059 0.000 1.103 59 M CA 0.864 56.190 55.300 0.045 0.000 1.010 59 M CB 1.769 34.387 32.600 0.030 0.000 1.457 59 M HN -0.903 7.273 8.290 0.075 0.159 0.486 60 V N -1.827 118.155 119.914 0.113 0.000 2.680 60 V HA 0.133 4.299 4.120 0.076 0.000 0.309 60 V C -0.007 176.132 176.094 0.075 0.000 1.052 60 V CA -2.016 60.363 62.300 0.132 0.000 0.908 60 V CB 1.802 33.776 31.823 0.252 0.000 1.001 60 V HN -0.739 7.379 8.190 0.153 0.164 0.431 61 K N 4.424 124.820 120.400 -0.006 0.000 2.943 61 K HA -0.132 4.130 4.320 -0.098 0.000 0.332 61 K C 0.247 176.668 176.600 -0.299 0.000 1.060 61 K CA -0.712 55.512 56.287 -0.105 0.000 1.052 61 K CB 0.588 33.047 32.500 -0.068 0.000 1.033 61 K HN -0.411 7.845 8.250 0.010 0.000 0.440 62 N N 1.293 119.815 118.700 -0.296 0.000 2.744 62 N HA -0.188 4.112 4.740 -0.733 0.000 0.290 62 N C 0.676 175.960 175.510 -0.376 0.000 1.206 62 N CA 0.216 52.992 53.050 -0.457 0.000 1.119 62 N CB -1.082 37.267 38.487 -0.231 0.000 1.449 62 N HN 0.328 8.599 8.380 -0.183 0.000 0.514 63 Y N -2.433 117.865 120.300 -0.003 0.000 2.241 63 Y HA -0.397 4.151 4.550 -0.003 0.000 0.286 63 Y C -0.348 175.551 175.900 -0.002 0.000 1.166 63 Y CA 1.127 59.225 58.100 -0.003 0.000 1.203 63 Y CB -0.337 38.121 38.460 -0.004 0.000 0.977 63 Y HN 0.149 7.516 8.280 -1.462 0.035 0.529 64 E N -5.867 114.478 120.200 0.242 0.000 2.094 64 E HA -0.012 4.390 4.350 0.087 0.000 0.237 64 E C -1.241 175.423 176.600 0.107 0.000 1.460 64 E CA -1.094 55.409 56.400 0.172 0.000 0.965 64 E CB 1.180 31.014 29.700 0.224 0.000 1.641 64 E HN -0.831 7.500 8.360 -0.016 0.018 0.532 65 D N 1.481 121.936 120.400 0.092 0.000 2.994 65 D HA 0.081 4.739 4.640 0.030 0.000 0.240 65 D C 0.580 176.936 176.300 0.094 0.000 1.195 65 D CA 0.223 54.259 54.000 0.060 0.000 0.957 65 D CB -1.988 38.835 40.800 0.039 0.000 1.105 65 D HN 0.316 8.740 8.370 0.089 0.000 0.477 66 G N -0.859 108.042 108.800 0.169 0.000 2.534 66 G HA2 -0.156 3.885 3.960 0.135 0.000 0.217 66 G HA3 -0.156 3.996 3.960 0.320 0.000 0.217 66 G C -0.290 174.673 174.900 0.104 0.000 1.128 66 G CA 0.714 45.926 45.100 0.186 0.000 0.784 66 G HN -0.515 7.823 8.290 0.198 0.071 0.542 67 T N -0.723 113.871 114.554 0.067 0.000 2.743 67 T HA 0.167 4.542 4.350 0.041 0.000 0.293 67 T C 0.413 175.129 174.700 0.026 0.000 0.945 67 T CA -0.308 61.814 62.100 0.036 0.000 1.030 67 T CB 0.732 69.609 68.868 0.014 0.000 0.912 67 T HN -0.557 7.665 8.240 0.058 0.053 0.483 68 T N 5.756 120.324 114.554 0.023 0.000 2.739 68 T HA 0.015 4.376 4.350 0.018 0.000 0.249 68 T C 0.194 174.901 174.700 0.011 0.000 1.050 68 T CA 1.200 63.310 62.100 0.017 0.000 1.165 68 T CB 0.224 69.101 68.868 0.016 0.000 0.872 68 T HN 0.329 8.584 8.240 0.025 0.000 0.411 69 S N 2.345 118.051 115.700 0.010 0.000 2.505 69 S HA 0.269 4.743 4.470 0.006 0.000 0.276 69 S C -1.060 173.543 174.600 0.004 0.000 1.274 69 S CA -1.774 56.430 58.200 0.007 0.000 1.053 69 S CB 1.005 64.209 63.200 0.006 0.000 0.919 69 S HN -0.070 8.246 8.310 0.011 0.000 0.490 70 P HA 0.011 4.429 4.420 -0.003 0.000 0.196 70 P C 0.819 178.118 177.300 -0.001 0.000 1.130 70 P CA 0.547 63.646 63.100 -0.001 0.000 0.860 70 P CB 0.591 32.291 31.700 -0.002 0.000 0.705 71 G N -1.280 107.520 108.800 -0.001 0.000 5.186 71 G HA2 -0.324 3.636 3.960 0.001 0.000 0.291 71 G HA3 -0.324 3.637 3.960 0.001 0.000 0.291 71 G C 0.966 175.865 174.900 -0.002 0.000 1.394 71 G CA 1.489 46.589 45.100 -0.000 0.000 1.121 71 G HN 0.015 8.304 8.290 -0.000 0.000 0.802 72 L N 3.810 125.031 121.223 -0.004 0.000 2.873 72 L HA 0.047 4.383 4.340 -0.006 0.000 0.236 72 L C -1.141 175.721 176.870 -0.013 0.000 1.375 72 L CA -1.103 53.732 54.840 -0.007 0.000 1.239 72 L CB -1.686 40.368 42.059 -0.007 0.000 1.603 72 L HN 0.247 8.439 8.230 -0.003 0.035 0.430 73 K N 1.030 121.423 120.400 -0.012 0.000 2.339 73 K HA -0.009 4.432 4.320 -0.019 -0.132 0.286 73 K C -1.189 175.398 176.600 -0.022 0.000 1.050 73 K CA 0.454 56.731 56.287 -0.017 0.000 0.956 73 K CB 0.102 32.595 32.500 -0.012 0.000 0.990 73 K HN -0.499 7.661 8.250 -0.008 0.085 0.475 74 S N 2.918 118.600 115.700 -0.030 0.000 2.621 74 S HA 0.547 4.994 4.470 -0.038 0.000 0.302 74 S C -1.521 173.056 174.600 -0.039 0.000 1.093 74 S CA -0.838 57.339 58.200 -0.039 0.000 1.017 74 S CB 2.380 65.552 63.200 -0.047 0.000 1.077 74 S HN 0.749 8.940 8.310 -0.032 0.100 0.517 75 V N 3.754 123.642 119.914 -0.044 0.000 2.508 75 V HA 0.025 4.127 4.120 -0.029 0.000 0.281 75 V C -1.530 174.540 176.094 -0.040 0.000 1.041 75 V CA 0.390 62.667 62.300 -0.037 0.000 1.016 75 V CB -0.366 31.435 31.823 -0.038 0.000 0.984 75 V HN -0.091 8.067 8.190 -0.053 0.000 0.478 76 V N 7.397 127.291 119.914 -0.032 0.000 2.656 76 V HA 0.378 4.603 4.120 -0.033 -0.125 0.307 76 V C -1.261 174.820 176.094 -0.021 0.000 1.051 76 V CA -2.688 59.593 62.300 -0.031 0.000 0.893 76 V CB 3.811 35.612 31.823 -0.037 0.000 0.999 76 V HN -0.113 7.939 8.190 -0.028 0.122 0.426 77 A N 7.251 130.063 122.820 -0.015 0.000 2.906 77 A HA 0.382 4.840 4.320 -0.011 -0.145 0.289 77 A C 0.486 178.069 177.584 -0.001 0.000 1.675 77 A CA -1.532 50.500 52.037 -0.008 0.000 1.372 77 A CB -1.017 17.980 19.000 -0.004 0.000 1.091 77 A HN 0.826 8.874 8.150 -0.014 0.093 0.579 78 N N 2.610 121.307 118.700 -0.006 0.000 2.272 78 N HA -0.392 4.345 4.740 -0.005 0.000 0.185 78 N C 0.409 175.922 175.510 0.006 0.000 1.014 78 N CA 2.587 55.635 53.050 -0.003 0.000 0.870 78 N CB 0.300 38.783 38.487 -0.007 0.000 0.975 78 N HN 0.184 8.531 8.380 -0.010 0.027 0.433 79 Q N -2.377 117.426 119.800 0.005 0.000 2.385 79 Q HA 0.059 4.407 4.340 0.013 0.000 0.262 79 Q C -1.861 174.146 176.000 0.012 0.000 1.050 79 Q CA -1.001 54.808 55.803 0.009 0.000 0.903 79 Q CB 2.458 31.198 28.738 0.002 0.000 1.325 79 Q HN -0.884 7.353 8.270 0.000 0.032 0.485 80 L N 0.938 122.169 121.223 0.013 0.000 2.290 80 L HA -0.027 4.407 4.340 0.013 -0.086 0.284 80 L C -0.633 176.220 176.870 -0.027 0.000 1.078 80 L CA -0.209 54.634 54.840 0.005 0.000 0.815 80 L CB 1.145 43.218 42.059 0.024 0.000 1.162 80 L HN 0.122 8.360 8.230 0.013 0.000 0.435 81 I N 5.796 126.330 120.570 -0.059 0.000 2.418 81 I HA 0.477 4.620 4.170 -0.045 0.000 0.287 81 I C -2.454 173.603 176.117 -0.100 0.000 1.008 81 I CA -4.696 56.566 61.300 -0.064 0.000 1.104 81 I CB 2.988 40.955 38.000 -0.055 0.000 1.264 81 I HN -0.080 7.983 8.210 -0.078 0.100 0.438 82 P HA 0.226 4.575 4.420 -0.118 0.000 0.274 82 P C -0.726 176.526 177.300 -0.081 0.000 1.231 82 P CA -1.164 61.884 63.100 -0.087 0.000 0.790 82 P CB 0.687 32.355 31.700 -0.054 0.000 0.951 83 I N -1.253 119.266 120.570 -0.086 0.000 3.110 83 I HA -0.555 3.761 4.170 -0.074 -0.190 0.305 83 I C 1.130 177.220 176.117 -0.044 0.000 1.232 83 I CA 2.169 63.430 61.300 -0.066 0.000 1.431 83 I CB -0.112 37.855 38.000 -0.055 0.000 1.320 83 I HN 0.020 8.172 8.210 -0.097 0.000 0.583 84 N N 0.755 119.434 118.700 -0.034 0.000 2.584 84 N HA -0.410 4.489 4.740 -0.019 -0.170 0.291 84 N C -1.959 173.537 175.510 -0.024 0.000 1.203 84 N CA 1.419 54.455 53.050 -0.023 0.000 0.735 84 N CB -0.576 37.899 38.487 -0.019 0.000 0.936 84 N HN 0.104 8.390 8.380 -0.035 0.072 0.549 85 T N 0.076 114.615 114.554 -0.024 0.000 3.050 85 T HA 0.119 4.458 4.350 -0.019 0.000 0.310 85 T C -1.269 173.421 174.700 -0.016 0.000 0.978 85 T CA -0.252 61.835 62.100 -0.022 0.000 1.013 85 T CB 2.348 71.198 68.868 -0.030 0.000 1.000 85 T HN -0.425 7.883 8.240 -0.024 -0.082 0.447 86 A N 8.138 130.952 122.820 -0.011 0.000 2.701 86 A HA -0.138 4.389 4.320 -0.005 -0.211 0.290 86 A C 0.230 177.809 177.584 -0.008 0.000 1.534 86 A CA 0.506 52.538 52.037 -0.007 0.000 1.137 86 A CB -1.365 17.632 19.000 -0.006 0.000 1.032 86 A HN 0.337 8.480 8.150 -0.011 0.000 0.580 87 L N 0.640 121.858 121.223 -0.008 0.000 2.349 87 L HA 0.450 4.784 4.340 -0.010 0.000 0.275 87 L C -1.068 175.799 176.870 -0.004 0.000 1.115 87 L CA -0.176 54.660 54.840 -0.008 0.000 0.820 87 L CB 0.739 42.791 42.059 -0.011 0.000 1.135 87 L HN -0.235 7.988 8.230 -0.008 0.002 0.445 88 T N -1.184 113.368 114.554 -0.004 0.000 2.773 88 T HA 0.230 4.657 4.350 0.001 -0.077 0.278 88 T C 1.272 175.971 174.700 -0.002 0.000 1.011 88 T CA -2.382 59.717 62.100 -0.001 0.000 1.014 88 T CB 2.872 71.739 68.868 -0.001 0.000 1.293 88 T HN -0.374 7.862 8.240 -0.006 0.000 0.554 89 L N -4.595 116.627 121.223 -0.001 0.000 2.189 89 L HA -0.234 4.104 4.340 -0.002 0.000 0.214 89 L C 0.750 177.618 176.870 -0.003 0.000 1.097 89 L CA 2.984 57.822 54.840 -0.002 0.000 0.764 89 L CB -1.134 40.925 42.059 -0.000 0.000 0.900 89 L HN 0.253 8.483 8.230 0.000 0.000 0.436 90 V N -3.176 116.737 119.914 -0.003 0.000 2.237 90 V HA -0.388 3.731 4.120 -0.003 0.000 0.245 90 V C 1.602 177.694 176.094 -0.004 0.000 1.046 90 V CA 3.132 65.430 62.300 -0.003 0.000 1.007 90 V CB -0.109 31.712 31.823 -0.003 0.000 0.638 90 V HN -0.721 7.437 8.190 -0.002 0.030 0.445 91 M N -4.454 115.143 119.600 -0.005 0.000 2.557 91 M HA -0.159 4.317 4.480 -0.006 0.000 0.259 91 M C -0.300 175.995 176.300 -0.008 0.000 1.086 91 M CA 1.863 57.159 55.300 -0.007 0.000 1.096 91 M CB 0.531 33.126 32.600 -0.009 0.000 1.424 91 M HN -0.536 7.751 8.290 -0.005 0.000 0.488 92 M N -1.355 118.240 119.600 -0.008 0.000 2.205 92 M HA 0.141 4.728 4.480 -0.013 -0.115 0.344 92 M C -1.258 175.036 176.300 -0.011 0.000 1.085 92 M CA -0.368 54.925 55.300 -0.011 0.000 1.001 92 M CB 2.432 35.026 32.600 -0.010 0.000 1.626 92 M HN -0.598 7.512 8.290 -0.007 0.176 0.442 93 K N 4.910 125.301 120.400 -0.014 0.000 2.414 93 K HA 0.296 4.609 4.320 -0.011 0.000 0.251 93 K C -1.540 175.049 176.600 -0.019 0.000 1.037 93 K CA -1.513 54.765 56.287 -0.015 0.000 0.980 93 K CB 0.904 33.394 32.500 -0.015 0.000 1.280 93 K HN 0.497 8.631 8.250 -0.016 0.106 0.451 94 A N 6.179 128.989 122.820 -0.016 0.000 2.545 94 A HA -0.003 4.436 4.320 -0.023 -0.132 0.297 94 A C -0.224 177.348 177.584 -0.019 0.000 1.340 94 A CA -0.007 52.019 52.037 -0.019 0.000 1.016 94 A CB -0.304 18.688 19.000 -0.013 0.000 1.122 94 A HN 0.537 8.679 8.150 -0.012 0.000 0.537 95 E N 2.685 122.870 120.200 -0.025 0.000 2.320 95 E HA 0.282 4.621 4.350 -0.019 0.000 0.264 95 E C -1.367 175.215 176.600 -0.030 0.000 0.923 95 E CA -2.759 53.626 56.400 -0.026 0.000 0.796 95 E CB 3.040 32.720 29.700 -0.032 0.000 1.262 95 E HN 0.285 8.627 8.360 -0.030 0.000 0.428 96 E N 1.902 122.087 120.200 -0.025 0.000 1.865 96 E HA -0.027 4.520 4.350 -0.023 -0.211 0.269 96 E C -1.612 174.967 176.600 -0.036 0.000 1.177 96 E CA 0.074 56.460 56.400 -0.024 0.000 0.932 96 E CB -1.195 28.497 29.700 -0.013 0.000 1.066 96 E HN 0.359 8.706 8.360 -0.021 0.000 0.405 97 V N 3.103 122.989 119.914 -0.047 0.000 3.130 97 V HA 0.344 4.421 4.120 -0.071 0.000 0.310 97 V C -2.430 173.631 176.094 -0.054 0.000 1.158 97 V CA -2.681 59.578 62.300 -0.067 0.000 1.029 97 V CB 4.183 35.950 31.823 -0.094 0.000 1.057 97 V HN -0.514 7.650 8.190 -0.042 0.000 0.436 98 S N 4.605 120.272 115.700 -0.056 0.000 2.593 98 S HA 0.456 4.985 4.470 -0.033 -0.079 0.297 98 S C -1.379 173.195 174.600 -0.043 0.000 1.112 98 S CA -2.706 55.471 58.200 -0.038 0.000 1.043 98 S CB 0.351 63.539 63.200 -0.020 0.000 1.054 98 S HN -0.038 8.228 8.310 -0.073 0.000 0.516 99 P HA 0.111 4.518 4.420 -0.021 0.000 0.276 99 P C -1.380 175.899 177.300 -0.035 0.000 1.252 99 P CA -0.708 62.376 63.100 -0.027 0.000 0.802 99 P CB 0.770 32.457 31.700 -0.022 0.000 1.035 100 K N 0.194 120.575 120.400 -0.031 0.000 2.110 100 K HA -0.015 4.281 4.320 -0.040 0.000 0.260 100 K C 0.753 177.322 176.600 -0.051 0.000 1.126 100 K CA 0.186 56.451 56.287 -0.037 0.000 1.005 100 K CB -1.385 31.099 32.500 -0.027 0.000 1.336 100 K HN 0.130 8.366 8.250 -0.024 0.000 0.369 101 G N 2.594 111.355 108.800 -0.066 0.000 2.632 101 G HA2 -0.073 3.835 3.960 -0.087 0.000 0.183 101 G HA3 -0.073 4.099 3.960 -0.098 -0.270 0.183 101 G C -0.737 174.078 174.900 -0.141 0.000 1.592 101 G CA -0.023 45.020 45.100 -0.096 0.000 0.880 101 G HN -0.227 8.027 8.290 -0.060 0.000 0.399 102 I N 1.624 122.083 120.570 -0.184 0.000 2.328 102 I HA 0.386 4.401 4.170 -0.258 0.000 0.287 102 I C -2.121 173.917 176.117 -0.132 0.000 1.012 102 I CA -3.050 58.100 61.300 -0.249 0.000 1.195 102 I CB 0.371 38.106 38.000 -0.441 0.000 1.350 102 I HN -0.346 7.767 8.210 -0.162 0.000 0.464 103 P HA 0.247 4.642 4.420 -0.040 0.000 0.286 103 P C 0.139 177.428 177.300 -0.018 0.000 1.293 103 P CA -0.841 62.236 63.100 -0.038 0.000 0.770 103 P CB 0.659 32.347 31.700 -0.019 0.000 1.206 104 S N -1.237 114.460 115.700 -0.005 0.000 3.811 104 S HA -0.029 4.447 4.470 0.010 0.000 0.205 104 S C 0.579 175.193 174.600 0.024 0.000 1.445 104 S CA -0.022 58.183 58.200 0.009 0.000 1.097 104 S CB -1.335 61.867 63.200 0.003 0.000 1.350 104 S HN 0.242 8.548 8.310 -0.008 0.000 0.471 105 E N 3.251 123.476 120.200 0.041 0.000 2.005 105 E HA -0.149 4.223 4.350 0.037 0.000 0.191 105 E C 1.102 177.733 176.600 0.052 0.000 0.987 105 E CA 2.306 58.737 56.400 0.052 0.000 0.814 105 E CB 0.061 29.811 29.700 0.084 0.000 0.772 105 E HN -0.341 7.967 8.360 0.044 0.079 0.453 106 E N -2.429 117.815 120.200 0.074 0.000 2.499 106 E HA 0.167 4.538 4.350 0.036 0.000 0.199 106 E C 0.841 177.472 176.600 0.052 0.000 1.016 106 E CA -0.380 56.053 56.400 0.054 0.000 0.933 106 E CB 0.176 29.907 29.700 0.053 0.000 1.050 106 E HN 0.293 8.720 8.360 0.112 0.000 0.462 107 I N 0.782 121.383 120.570 0.052 0.000 2.236 107 I HA -0.568 3.632 4.170 0.050 0.000 0.249 107 I C 0.737 176.870 176.117 0.027 0.000 1.102 107 I CA 2.516 63.840 61.300 0.040 0.000 1.365 107 I CB 0.167 38.182 38.000 0.025 0.000 1.051 107 I HN 0.120 8.288 8.210 0.052 0.073 0.420 108 S N -2.467 113.246 115.700 0.021 0.000 2.387 108 S HA -0.325 4.152 4.470 0.012 0.000 0.230 108 S C 1.626 176.234 174.600 0.013 0.000 1.035 108 S CA 3.102 61.310 58.200 0.014 0.000 1.014 108 S CB -0.390 62.817 63.200 0.012 0.000 0.836 108 S HN 0.198 8.504 8.310 0.023 0.018 0.466 109 K N -2.046 118.364 120.400 0.016 0.000 2.262 109 K HA -0.016 4.309 4.320 0.008 0.000 0.200 109 K C 1.130 177.739 176.600 0.016 0.000 1.049 109 K CA 1.568 57.863 56.287 0.012 0.000 0.979 109 K CB 0.834 33.340 32.500 0.009 0.000 0.773 109 K HN -0.122 8.010 8.250 0.021 0.131 0.474 110 L N -2.187 119.052 121.223 0.026 0.000 2.629 110 L HA 0.044 4.399 4.340 0.025 0.000 0.230 110 L C -0.300 176.584 176.870 0.023 0.000 1.151 110 L CA -0.310 54.548 54.840 0.031 0.000 0.924 110 L CB -0.310 41.783 42.059 0.058 0.000 1.137 110 L HN -0.701 7.447 8.230 0.032 0.101 0.457 111 V N 0.564 120.488 119.914 0.017 0.000 2.585 111 V HA -0.386 3.740 4.120 0.011 0.000 0.296 111 V C 0.815 176.913 176.094 0.007 0.000 1.035 111 V CA 2.383 64.689 62.300 0.011 0.000 1.084 111 V CB -0.220 31.608 31.823 0.008 0.000 0.953 111 V HN -0.476 7.638 8.190 0.016 0.086 0.483 112 G N 6.382 115.184 108.800 0.004 0.000 2.168 112 G HA2 -0.364 3.576 3.960 -0.001 0.000 0.257 112 G HA3 -0.364 3.597 3.960 0.001 0.000 0.257 112 G C -0.604 174.297 174.900 0.002 0.000 0.997 112 G CA 0.750 45.851 45.100 0.001 0.000 0.708 112 G HN 0.635 8.857 8.290 0.004 0.070 0.520 113 M N -3.471 116.133 119.600 0.006 0.000 2.198 113 M HA 0.059 4.542 4.480 0.006 0.000 0.315 113 M C -1.173 175.128 176.300 0.003 0.000 1.134 113 M CA 0.401 55.705 55.300 0.007 0.000 1.171 113 M CB 1.127 33.737 32.600 0.016 0.000 1.413 113 M HN -0.723 7.526 8.290 0.008 0.045 0.467 114 Q N 0.521 120.322 119.800 0.002 0.000 2.257 114 Q HA 0.098 4.433 4.340 -0.007 0.000 0.255 114 Q C -1.348 174.651 176.000 -0.003 0.000 0.920 114 Q CA -0.859 54.941 55.803 -0.004 0.000 0.927 114 Q CB 1.621 30.356 28.738 -0.005 0.000 1.229 114 Q HN 0.158 8.431 8.270 0.003 0.000 0.433 115 V N 2.919 122.827 119.914 -0.010 0.000 2.904 115 V HA 0.001 4.121 4.120 -0.000 0.000 0.305 115 V C -0.756 175.330 176.094 -0.014 0.000 1.067 115 V CA -1.508 60.786 62.300 -0.010 0.000 1.044 115 V CB 2.030 33.839 31.823 -0.023 0.000 1.050 115 V HN 0.275 8.531 8.190 -0.015 -0.075 0.475 116 N N 3.652 122.347 118.700 -0.009 0.000 2.254 116 N HA -0.101 4.632 4.740 -0.011 0.000 0.190 116 N C -1.377 174.121 175.510 -0.019 0.000 1.107 116 N CA 0.398 53.442 53.050 -0.010 0.000 0.869 116 N CB 0.487 38.973 38.487 -0.001 0.000 0.983 116 N HN 0.517 8.895 8.380 -0.004 0.000 0.487 117 R N -1.174 119.309 120.500 -0.028 0.000 2.939 117 R HA 0.168 4.486 4.340 -0.036 0.000 0.254 117 R C -1.952 174.299 176.300 -0.082 0.000 1.123 117 R CA -1.600 54.474 56.100 -0.042 0.000 1.020 117 R CB 2.976 33.260 30.300 -0.028 0.000 1.206 117 R HN -0.736 7.469 8.270 -0.027 0.048 0.491 118 A N 0.247 122.992 122.820 -0.124 0.000 2.322 118 A HA -0.040 4.262 4.320 -0.182 -0.091 0.269 118 A C -1.335 176.047 177.584 -0.336 0.000 1.094 118 A CA -0.449 51.452 52.037 -0.228 0.000 0.807 118 A CB 0.905 19.742 19.000 -0.272 0.000 1.047 118 A HN 0.198 8.287 8.150 -0.101 0.000 0.487 119 V N 0.634 120.330 119.914 -0.365 0.000 2.680 119 V HA 0.249 4.199 4.120 -0.283 0.000 0.309 119 V C -0.747 175.098 176.094 -0.414 0.000 1.052 119 V CA -0.906 61.201 62.300 -0.322 0.000 0.908 119 V CB 3.820 35.560 31.823 -0.138 0.000 1.001 119 V HN 0.538 8.547 8.190 -0.302 0.000 0.431 120 Y N 3.515 123.809 120.300 -0.010 0.000 2.564 120 Y HA 0.033 4.578 4.550 -0.007 0.000 0.347 120 Y C -0.088 175.805 175.900 -0.012 0.000 1.284 120 Y CA -0.556 57.538 58.100 -0.010 0.000 1.449 120 Y CB 0.987 39.442 38.460 -0.010 0.000 1.606 120 Y HN -0.022 8.265 8.280 0.012 0.000 0.594 121 L N -1.459 119.878 121.223 0.190 0.000 2.237 121 L HA -0.179 4.274 4.340 0.060 -0.077 0.163 121 L C 0.603 177.509 176.870 0.061 0.000 0.816 121 L CA 1.072 55.964 54.840 0.086 0.000 1.199 121 L CB 0.379 42.479 42.059 0.068 0.000 1.458 121 L HN 0.150 8.529 8.230 0.248 0.000 0.441 122 D N -0.748 119.670 120.400 0.030 0.000 2.668 122 D HA -0.429 4.333 4.640 0.002 -0.121 0.285 122 D C -0.800 175.507 176.300 0.011 0.000 1.492 122 D CA 1.379 55.383 54.000 0.008 0.000 1.237 122 D CB -0.819 39.975 40.800 -0.010 0.000 1.153 122 D HN -0.033 8.352 8.370 0.025 0.000 0.571 123 Q N 4.355 124.167 119.800 0.021 0.000 2.345 123 Q HA 0.237 4.589 4.340 0.020 0.000 0.268 123 Q C -1.098 174.901 176.000 -0.002 0.000 1.054 123 Q CA -1.489 54.330 55.803 0.026 0.000 0.835 123 Q CB 3.803 32.588 28.738 0.077 0.000 1.339 123 Q HN -0.423 7.747 8.270 0.019 0.112 0.447 124 T N 6.128 120.674 114.554 -0.013 0.000 2.901 124 T HA -0.153 4.174 4.350 -0.038 0.000 0.301 124 T C -0.341 174.339 174.700 -0.034 0.000 1.012 124 T CA 1.246 63.327 62.100 -0.032 0.000 1.135 124 T CB 0.396 69.241 68.868 -0.038 0.000 0.936 124 T HN 0.246 8.480 8.240 -0.009 0.000 0.539 125 L N 6.783 127.977 121.223 -0.050 0.000 2.410 125 L HA 0.141 4.451 4.340 -0.050 0.000 0.273 125 L C -1.647 175.167 176.870 -0.094 0.000 1.144 125 L CA 0.410 55.210 54.840 -0.066 0.000 0.863 125 L CB 0.877 42.890 42.059 -0.078 0.000 1.140 125 L HN 0.257 8.456 8.230 -0.052 0.000 0.463 126 M N 4.594 124.141 119.600 -0.088 0.000 2.464 126 M HA 0.425 4.830 4.480 -0.126 0.000 0.308 126 M C -1.680 174.545 176.300 -0.125 0.000 1.127 126 M CA -2.749 52.490 55.300 -0.102 0.000 0.913 126 M CB 1.644 34.215 32.600 -0.049 0.000 1.689 126 M HN 0.119 8.370 8.290 -0.065 0.000 0.445 127 P HA 0.103 4.425 4.420 -0.162 0.000 0.233 127 P C -0.584 176.738 177.300 0.035 0.000 1.167 127 P CA 1.481 64.512 63.100 -0.115 0.000 0.770 127 P CB 0.182 31.803 31.700 -0.133 0.000 0.837 128 D N -3.384 117.021 120.400 0.008 0.000 2.305 128 D HA -0.027 4.639 4.640 0.044 0.000 0.206 128 D C 0.657 176.970 176.300 0.023 0.000 0.974 128 D CA 1.200 55.215 54.000 0.026 0.000 0.871 128 D CB -0.039 40.770 40.800 0.015 0.000 0.947 128 D HN 0.316 8.621 8.370 -0.022 0.053 0.516 129 M N -1.661 117.946 119.600 0.011 0.000 2.412 129 M HA -0.094 4.395 4.480 0.015 0.000 0.263 129 M C 0.524 176.833 176.300 0.015 0.000 1.122 129 M CA 2.374 57.680 55.300 0.011 0.000 1.179 129 M CB 1.842 34.443 32.600 0.002 0.000 1.335 129 M HN -0.793 7.355 8.290 -0.004 0.141 0.465 130 V N -0.656 119.269 119.914 0.018 0.000 2.408 130 V HA -0.080 4.054 4.120 0.022 0.000 0.267 130 V C -0.274 175.864 176.094 0.074 0.000 1.047 130 V CA -0.264 62.058 62.300 0.037 0.000 0.937 130 V CB -0.007 31.837 31.823 0.034 0.000 0.999 130 V HN -0.591 7.602 8.190 0.005 0.000 0.472 131 K N 6.209 126.642 120.400 0.054 0.000 2.487 131 K HA -0.023 4.340 4.320 0.071 0.000 0.192 131 K C -0.190 176.444 176.600 0.056 0.000 1.027 131 K CA 1.502 57.822 56.287 0.056 0.000 1.054 131 K CB -0.377 32.142 32.500 0.030 0.000 0.824 131 K HN 0.302 8.573 8.250 0.035 0.000 0.510 132 N N -3.040 115.702 118.700 0.069 0.000 2.299 132 N HA -0.022 4.734 4.740 0.027 0.000 0.187 132 N C -0.588 174.975 175.510 0.089 0.000 1.099 132 N CA 0.527 53.610 53.050 0.055 0.000 0.867 132 N CB 0.591 39.105 38.487 0.045 0.000 0.974 132 N HN -0.279 8.058 8.380 0.074 0.087 0.477 133 Y N 2.517 122.813 120.300 -0.006 0.000 2.511 133 Y HA -0.230 4.317 4.550 -0.005 0.000 0.332 133 Y C -1.242 174.656 175.900 -0.004 0.000 1.177 133 Y CA 0.454 58.551 58.100 -0.005 0.000 1.422 133 Y CB 0.437 38.895 38.460 -0.004 0.000 1.271 133 Y HN -0.920 7.450 8.280 0.234 0.051 0.550 134 E N 0.000 119.804 120.200 -0.661 0.000 2.725 134 E HA 0.000 4.088 4.350 -0.437 0.000 0.291 134 E CA 0.000 56.040 56.400 -0.600 0.000 0.976 134 E CB 0.000 29.542 29.700 -0.263 0.000 0.812 134 E HN 0.000 8.146 8.360 -0.356 0.000 0.440