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 2yqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKKS KYMTPMQQKL NEVYEAVKNY TDKRGRRLSA IFLRLPSRSE DATA SEQUENCE LPDYYLTIKK PMDMEKIRSH MMANKYQDID SMVEDFVMMF NNACTYNEPE DATA SEQUENCE SLIYKDALVL HKVLLETRRD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -0.866 114.837 115.700 0.006 0.000 2.578 2 S HA 0.624 5.099 4.470 0.008 0.000 0.272 2 S C -1.262 173.342 174.600 0.007 0.000 1.145 2 S CA -0.394 57.810 58.200 0.007 0.000 0.835 2 S CB 1.610 64.813 63.200 0.006 0.000 1.104 2 S HN 1.098 9.411 8.310 0.006 0.000 0.458 3 S N 1.615 117.320 115.700 0.009 0.000 2.671 3 S HA 0.885 5.360 4.470 0.008 0.000 0.277 3 S C -1.330 173.276 174.600 0.010 0.000 1.165 3 S CA -0.789 57.417 58.200 0.009 0.000 0.822 3 S CB 2.203 65.410 63.200 0.011 0.000 1.150 3 S HN 0.470 8.786 8.310 0.010 0.000 0.479 4 G N -0.237 108.568 108.800 0.009 0.000 2.660 4 G HA2 0.596 4.564 3.960 0.012 0.000 0.290 4 G HA3 0.596 4.561 3.960 0.007 0.000 0.290 4 G C -2.280 172.624 174.900 0.007 0.000 1.432 4 G CA -0.686 44.419 45.100 0.009 0.000 0.807 4 G HN 0.662 8.957 8.290 0.008 0.000 0.485 5 S N -0.760 114.944 115.700 0.006 0.000 2.656 5 S HA 0.352 4.819 4.470 -0.006 0.000 0.273 5 S C -1.443 173.154 174.600 -0.005 0.000 1.168 5 S CA -0.588 57.611 58.200 -0.002 0.000 0.817 5 S CB 0.624 63.823 63.200 -0.001 0.000 1.146 5 S HN 0.117 8.432 8.310 0.009 0.000 0.475 6 S N 0.141 115.831 115.700 -0.017 0.000 2.543 6 S HA 0.281 4.745 4.470 -0.010 0.000 0.274 6 S C -1.096 173.483 174.600 -0.034 0.000 1.149 6 S CA 0.102 58.291 58.200 -0.017 0.000 0.866 6 S CB 2.624 65.817 63.200 -0.011 0.000 1.111 6 S HN 0.234 8.529 8.310 -0.026 0.000 0.457 7 G N 0.299 109.080 108.800 -0.032 0.000 2.468 7 G HA2 -0.223 3.717 3.960 -0.034 0.000 0.143 7 G HA3 -0.223 3.703 3.960 -0.057 0.000 0.143 7 G C -1.884 172.981 174.900 -0.059 0.000 1.065 7 G CA -0.435 44.638 45.100 -0.045 0.000 0.776 7 G HN 0.127 8.405 8.290 -0.019 0.000 0.486 8 K N 0.028 120.409 120.400 -0.032 0.000 2.347 8 K HA 0.268 4.559 4.320 -0.049 0.000 0.262 8 K C -0.907 175.693 176.600 -0.001 0.000 1.052 8 K CA -0.515 55.760 56.287 -0.019 0.000 0.946 8 K CB 0.501 33.010 32.500 0.016 0.000 1.220 8 K HN 0.022 8.262 8.250 -0.017 0.000 0.450 9 K N 0.173 120.568 120.400 -0.009 0.000 2.644 9 K HA 0.205 4.526 4.320 0.002 0.000 0.198 9 K C -0.591 176.010 176.600 0.001 0.000 1.113 9 K CA -0.394 55.890 56.287 -0.004 0.000 1.073 9 K CB -0.001 32.491 32.500 -0.014 0.000 0.811 9 K HN 0.441 8.677 8.250 -0.023 0.000 0.508 10 S N -0.012 115.700 115.700 0.020 0.000 2.656 10 S HA 0.217 4.698 4.470 0.019 0.000 0.273 10 S C -1.983 172.664 174.600 0.079 0.000 1.168 10 S CA -0.835 57.387 58.200 0.036 0.000 0.817 10 S CB 2.036 65.256 63.200 0.033 0.000 1.146 10 S HN -0.494 7.832 8.310 0.028 0.000 0.475 11 K N 1.310 121.755 120.400 0.075 0.000 2.245 11 K HA -0.031 4.336 4.320 0.079 0.000 0.281 11 K C -1.112 175.579 176.600 0.151 0.000 1.079 11 K CA 0.776 57.114 56.287 0.085 0.000 1.000 11 K CB -0.473 32.055 32.500 0.046 0.000 1.038 11 K HN 0.221 8.503 8.250 0.053 0.000 0.430 12 Y N 5.883 126.189 120.300 0.010 0.000 2.576 12 Y HA 0.125 4.680 4.550 0.008 0.000 0.346 12 Y C -1.631 174.276 175.900 0.013 0.000 1.018 12 Y CA -1.689 56.417 58.100 0.010 0.000 1.050 12 Y CB 4.114 42.579 38.460 0.009 0.000 1.280 12 Y HN -0.184 8.209 8.280 0.189 0.000 0.474 13 M N 4.730 124.002 119.600 -0.547 0.000 2.194 13 M HA 0.271 4.670 4.480 -0.135 0.000 0.347 13 M C -1.396 174.868 176.300 -0.059 0.000 1.439 13 M CA 0.940 56.067 55.300 -0.288 0.000 1.131 13 M CB -0.544 31.837 32.600 -0.366 0.000 1.733 13 M HN 0.149 7.634 8.290 -1.343 0.000 0.467 14 T N 2.046 116.626 114.554 0.043 0.000 2.903 14 T HA 0.525 4.945 4.350 0.116 0.000 0.299 14 T C -0.795 173.936 174.700 0.050 0.000 1.093 14 T CA -3.825 58.331 62.100 0.094 0.000 1.002 14 T CB 1.115 70.062 68.868 0.131 0.000 1.127 14 T HN -0.002 8.251 8.240 0.022 0.000 0.488 15 P HA 0.000 4.435 4.420 0.024 0.000 0.226 15 P C 0.852 178.171 177.300 0.032 0.000 1.153 15 P CA 1.903 65.022 63.100 0.033 0.000 0.777 15 P CB -0.082 31.637 31.700 0.032 0.000 0.794 16 M N -4.508 115.116 119.600 0.040 0.000 2.557 16 M HA -0.178 4.320 4.480 0.029 0.000 0.259 16 M C 0.996 177.317 176.300 0.035 0.000 1.086 16 M CA 2.308 57.630 55.300 0.037 0.000 1.096 16 M CB -1.338 31.288 32.600 0.043 0.000 1.424 16 M HN -0.256 8.018 8.290 0.050 0.046 0.488 17 Q N -0.545 119.277 119.800 0.037 0.000 2.437 17 Q HA -0.343 4.020 4.340 0.038 0.000 0.210 17 Q C 1.892 177.906 176.000 0.024 0.000 0.972 17 Q CA 2.349 58.172 55.803 0.033 0.000 0.903 17 Q CB 0.074 28.830 28.738 0.030 0.000 0.967 17 Q HN -0.434 7.681 8.270 0.038 0.178 0.486 18 Q N -1.015 118.799 119.800 0.022 0.000 2.096 18 Q HA -0.219 4.134 4.340 0.021 0.000 0.197 18 Q C 1.773 177.786 176.000 0.022 0.000 0.964 18 Q CA 2.990 58.806 55.803 0.021 0.000 0.838 18 Q CB -0.280 28.469 28.738 0.018 0.000 0.906 18 Q HN -0.477 7.748 8.270 0.024 0.060 0.444 19 K N 0.968 121.379 120.400 0.018 0.000 1.985 19 K HA -0.219 4.252 4.320 0.014 -0.143 0.210 19 K C 2.616 179.225 176.600 0.014 0.000 1.047 19 K CA 2.589 58.884 56.287 0.014 0.000 0.932 19 K CB -0.610 31.895 32.500 0.008 0.000 0.716 19 K HN -0.725 7.536 8.250 0.019 0.000 0.439 20 L N -2.982 118.245 121.223 0.006 0.000 2.171 20 L HA -0.455 3.867 4.340 -0.031 0.000 0.216 20 L C 2.154 179.035 176.870 0.019 0.000 1.084 20 L CA 3.496 58.329 54.840 -0.013 0.000 0.771 20 L CB -0.499 41.546 42.059 -0.024 0.000 0.890 20 L HN -0.561 7.676 8.230 0.010 0.000 0.437 21 N N -2.349 116.374 118.700 0.038 0.000 2.182 21 N HA -0.192 4.605 4.740 0.096 0.000 0.186 21 N C 1.959 177.541 175.510 0.120 0.000 1.036 21 N CA 2.453 55.552 53.050 0.082 0.000 0.850 21 N CB -0.163 38.357 38.487 0.056 0.000 1.010 21 N HN -0.801 7.466 8.380 0.027 0.130 0.432 22 E N 1.358 121.598 120.200 0.067 0.000 2.065 22 E HA -0.431 3.953 4.350 0.056 0.000 0.201 22 E C 2.530 179.156 176.600 0.043 0.000 1.016 22 E CA 3.278 59.709 56.400 0.051 0.000 0.818 22 E CB -0.042 29.674 29.700 0.027 0.000 0.749 22 E HN -0.195 8.195 8.360 0.049 0.000 0.453 23 V N -1.342 118.587 119.914 0.025 0.000 2.287 23 V HA -0.451 3.645 4.120 -0.039 0.000 0.248 23 V C 1.697 177.778 176.094 -0.020 0.000 1.053 23 V CA 4.438 66.725 62.300 -0.022 0.000 1.027 23 V CB -0.600 31.190 31.823 -0.056 0.000 0.646 23 V HN 0.119 8.323 8.190 0.024 0.000 0.447 24 Y N 0.623 120.885 120.300 -0.064 0.000 2.097 24 Y HA -0.523 4.003 4.550 -0.040 0.000 0.282 24 Y C 1.975 177.895 175.900 0.033 0.000 1.152 24 Y CA 3.643 61.741 58.100 -0.002 0.000 1.136 24 Y CB -0.104 38.389 38.460 0.056 0.000 0.975 24 Y HN -0.905 7.415 8.280 0.177 0.066 0.498 25 E N -1.441 118.789 120.200 0.049 0.000 2.058 25 E HA -0.511 3.763 4.350 -0.127 0.000 0.194 25 E C 2.074 178.639 176.600 -0.060 0.000 0.997 25 E CA 3.094 59.476 56.400 -0.029 0.000 0.801 25 E CB -0.029 29.716 29.700 0.076 0.000 0.746 25 E HN 0.081 8.573 8.360 0.220 0.000 0.450 26 A N -0.570 122.235 122.820 -0.025 0.000 1.940 26 A HA -0.319 4.013 4.320 0.020 0.000 0.221 26 A C 2.367 179.957 177.584 0.010 0.000 1.190 26 A CA 3.273 55.309 52.037 -0.002 0.000 0.647 26 A CB -0.750 18.246 19.000 -0.007 0.000 0.821 26 A HN 0.291 8.438 8.150 -0.005 0.000 0.457 27 V N -3.047 116.818 119.914 -0.082 0.000 2.427 27 V HA -0.471 3.614 4.120 -0.059 0.000 0.248 27 V C 1.225 177.307 176.094 -0.021 0.000 1.051 27 V CA 4.247 66.497 62.300 -0.082 0.000 1.048 27 V CB -0.270 31.453 31.823 -0.167 0.000 0.666 27 V HN -0.600 7.500 8.190 -0.139 0.007 0.456 28 K N -1.750 118.588 120.400 -0.104 0.000 2.002 28 K HA -0.290 4.011 4.320 -0.031 0.000 0.209 28 K C 2.541 179.155 176.600 0.023 0.000 1.048 28 K CA 2.850 59.099 56.287 -0.064 0.000 0.930 28 K CB -0.150 32.264 32.500 -0.143 0.000 0.714 28 K HN -0.621 7.412 8.250 -0.199 0.097 0.438 29 N N -1.428 117.285 118.700 0.023 0.000 2.120 29 N HA -0.183 4.571 4.740 0.024 0.000 0.188 29 N C 0.977 176.525 175.510 0.065 0.000 1.024 29 N CA 1.112 54.182 53.050 0.033 0.000 0.852 29 N CB 0.161 38.657 38.487 0.015 0.000 1.003 29 N HN -0.116 8.262 8.380 -0.003 0.000 0.424 30 Y N 3.390 123.671 120.300 -0.031 0.000 3.032 30 Y HA -0.320 4.214 4.550 -0.026 0.000 0.344 30 Y C -0.840 175.054 175.900 -0.010 0.000 1.273 30 Y CA 1.623 59.708 58.100 -0.026 0.000 1.588 30 Y CB 0.366 38.803 38.460 -0.038 0.000 1.209 30 Y HN -0.407 7.980 8.280 0.178 0.000 0.597 31 T N 1.805 116.314 114.554 -0.074 0.000 2.888 31 T HA 0.170 4.605 4.350 0.142 0.000 0.288 31 T C -1.377 173.344 174.700 0.036 0.000 1.063 31 T CA -2.531 59.589 62.100 0.034 0.000 1.010 31 T CB 2.721 71.569 68.868 -0.035 0.000 1.214 31 T HN -0.245 7.685 8.240 -0.516 0.000 0.533 32 D N 1.197 121.641 120.400 0.072 0.000 2.380 32 D HA 0.030 4.759 4.640 0.147 0.000 0.254 32 D C 0.790 177.097 176.300 0.011 0.000 1.288 32 D CA -0.802 53.244 54.000 0.078 0.000 1.008 32 D CB 1.424 42.266 40.800 0.069 0.000 1.099 32 D HN -0.172 8.320 8.370 0.065 -0.082 0.537 33 K N -0.503 119.910 120.400 0.021 0.000 2.281 33 K HA -0.262 4.046 4.320 -0.019 0.000 0.203 33 K C 0.732 177.324 176.600 -0.014 0.000 1.046 33 K CA 2.513 58.799 56.287 -0.002 0.000 0.938 33 K CB -0.052 32.455 32.500 0.011 0.000 0.737 33 K HN 0.348 8.625 8.250 0.044 0.000 0.458 34 R N -3.097 117.400 120.500 -0.005 0.000 2.049 34 R HA 0.053 4.385 4.340 -0.013 0.000 0.202 34 R C 0.496 176.788 176.300 -0.014 0.000 1.306 34 R CA 1.256 57.351 56.100 -0.008 0.000 1.107 34 R CB 0.928 31.229 30.300 0.001 0.000 0.996 34 R HN -0.164 8.064 8.270 0.007 0.046 0.469 35 G N -1.004 107.793 108.800 -0.005 0.000 4.300 35 G HA2 -0.101 3.849 3.960 -0.017 0.000 0.230 35 G HA3 -0.101 3.854 3.960 -0.009 0.000 0.230 35 G C -1.916 172.990 174.900 0.010 0.000 3.208 35 G CA -0.206 44.891 45.100 -0.006 0.000 0.792 35 G HN -0.307 7.987 8.290 0.006 0.000 0.307 36 R N 0.262 120.777 120.500 0.026 0.000 2.288 36 R HA 0.189 4.546 4.340 0.029 0.000 0.326 36 R C -0.665 175.673 176.300 0.063 0.000 0.959 36 R CA -1.868 54.255 56.100 0.038 0.000 0.834 36 R CB 1.236 31.559 30.300 0.038 0.000 1.157 36 R HN -0.277 8.074 8.270 0.029 -0.064 0.470 37 R N 6.879 127.414 120.500 0.060 0.000 2.458 37 R HA -0.159 4.241 4.340 0.100 0.000 0.303 37 R C 0.511 176.876 176.300 0.109 0.000 1.013 37 R CA 0.570 56.721 56.100 0.084 0.000 1.026 37 R CB -0.218 30.120 30.300 0.064 0.000 0.948 37 R HN 0.411 8.707 8.270 0.043 0.000 0.417 38 L N 2.477 123.792 121.223 0.153 0.000 2.179 38 L HA -0.064 4.380 4.340 0.174 0.000 0.208 38 L C 2.047 179.096 176.870 0.298 0.000 1.096 38 L CA 2.617 57.575 54.840 0.198 0.000 0.779 38 L CB 0.024 42.189 42.059 0.175 0.000 0.922 38 L HN 0.399 8.730 8.230 0.168 0.000 0.443 39 S N -0.503 115.342 115.700 0.240 0.000 2.489 39 S HA -0.235 4.506 4.470 0.452 0.000 0.228 39 S C 1.571 176.294 174.600 0.205 0.000 0.995 39 S CA 2.488 60.854 58.200 0.277 0.000 0.934 39 S CB -0.488 62.805 63.200 0.155 0.000 0.771 39 S HN 0.195 8.611 8.310 0.177 0.000 0.522 40 A N 4.104 126.998 122.820 0.124 0.000 1.892 40 A HA -0.206 4.150 4.320 0.059 0.000 0.218 40 A C 1.850 179.441 177.584 0.011 0.000 1.188 40 A CA 2.708 54.781 52.037 0.059 0.000 0.631 40 A CB -0.899 18.124 19.000 0.037 0.000 0.822 40 A HN 0.261 8.326 8.150 0.126 0.160 0.447 41 I N -4.332 116.208 120.570 -0.050 0.000 3.444 41 I HA -0.237 3.833 4.170 -0.166 0.000 0.287 41 I C -1.024 174.859 176.117 -0.390 0.000 1.302 41 I CA 0.476 61.636 61.300 -0.234 0.000 1.368 41 I CB 0.080 37.873 38.000 -0.346 0.000 1.048 41 I HN -0.543 7.666 8.210 -0.001 0.000 0.487 42 F N -3.459 116.511 119.950 0.033 0.000 2.688 42 F HA 0.089 4.617 4.527 0.002 0.000 0.310 42 F C -0.302 175.500 175.800 0.004 0.000 1.098 42 F CA -0.855 57.158 58.000 0.022 0.000 1.228 42 F CB 0.911 39.950 39.000 0.065 0.000 1.042 42 F HN -0.486 7.665 8.300 0.138 0.232 0.557 43 L N -0.274 121.026 121.223 0.129 0.000 2.071 43 L HA -0.181 4.229 4.340 0.116 0.000 0.201 43 L C 0.031 176.928 176.870 0.045 0.000 1.076 43 L CA 2.732 57.626 54.840 0.091 0.000 0.755 43 L CB 0.654 42.755 42.059 0.070 0.000 0.915 43 L HN -0.847 7.265 8.230 0.083 0.169 0.445 44 R N -4.088 116.415 120.500 0.006 0.000 2.562 44 R HA 0.217 4.550 4.340 -0.012 0.000 0.298 44 R C -1.129 175.129 176.300 -0.071 0.000 0.961 44 R CA -0.973 55.114 56.100 -0.022 0.000 0.881 44 R CB 1.636 31.925 30.300 -0.018 0.000 1.159 44 R HN -0.354 7.915 8.270 -0.003 0.000 0.450 45 L N 2.966 124.132 121.223 -0.096 0.000 2.334 45 L HA 0.402 4.608 4.340 -0.223 0.000 0.273 45 L C -1.422 175.340 176.870 -0.180 0.000 1.013 45 L CA -2.856 51.865 54.840 -0.197 0.000 0.816 45 L CB 0.873 42.767 42.059 -0.275 0.000 1.278 45 L HN 0.104 8.294 8.230 -0.065 0.000 0.431 46 P HA 0.093 4.585 4.420 -0.088 -0.125 0.271 46 P C -0.508 176.724 177.300 -0.114 0.000 1.226 46 P CA -0.780 62.228 63.100 -0.154 0.000 0.765 46 P CB 0.419 32.023 31.700 -0.161 0.000 0.835 47 S N 3.181 118.884 115.700 0.005 0.000 2.612 47 S HA -0.184 4.405 4.470 0.198 0.000 0.253 47 S C 1.226 175.960 174.600 0.224 0.000 1.346 47 S CA -0.380 57.898 58.200 0.131 0.000 0.976 47 S CB 1.637 64.897 63.200 0.100 0.000 0.949 47 S HN -0.215 8.333 8.310 -0.001 -0.239 0.584 48 R N 1.609 122.342 120.500 0.389 0.000 2.073 48 R HA -0.260 4.424 4.340 0.575 0.000 0.234 48 R C 0.561 176.972 176.300 0.186 0.000 1.134 48 R CA 2.980 59.311 56.100 0.386 0.000 0.952 48 R CB -0.191 30.235 30.300 0.210 0.000 0.850 48 R HN 0.557 9.037 8.270 0.350 0.000 0.433 49 S N -2.586 113.185 115.700 0.117 0.000 2.374 49 S HA -0.183 4.328 4.470 0.067 0.000 0.227 49 S C 0.898 175.537 174.600 0.065 0.000 1.037 49 S CA 2.568 60.813 58.200 0.074 0.000 1.024 49 S CB -0.243 62.987 63.200 0.050 0.000 0.861 49 S HN 0.140 8.518 8.310 0.114 0.000 0.456 50 E N -0.121 120.116 120.200 0.063 0.000 2.011 50 E HA -0.134 4.236 4.350 0.032 0.000 0.191 50 E C -0.153 176.475 176.600 0.047 0.000 0.979 50 E CA 1.544 57.967 56.400 0.039 0.000 0.822 50 E CB 0.473 30.183 29.700 0.016 0.000 0.782 50 E HN -0.382 8.012 8.360 0.073 0.010 0.459 51 L N -0.216 121.034 121.223 0.045 0.000 2.426 51 L HA 0.533 4.915 4.340 0.070 0.000 0.255 51 L C -2.231 174.714 176.870 0.126 0.000 1.080 51 L CA -3.710 51.166 54.840 0.061 0.000 0.960 51 L CB 0.377 42.442 42.059 0.010 0.000 1.326 51 L HN -0.439 7.810 8.230 0.031 0.000 0.441 52 P HA -0.171 4.475 4.420 0.364 -0.007 0.216 52 P C 0.883 178.307 177.300 0.207 0.000 1.153 52 P CA 1.790 65.027 63.100 0.228 0.000 0.844 52 P CB 0.292 32.086 31.700 0.155 0.000 0.787 53 D N -2.208 118.283 120.400 0.151 0.000 2.280 53 D HA -0.358 4.346 4.640 0.108 0.000 0.206 53 D C 1.641 178.031 176.300 0.149 0.000 0.988 53 D CA 3.418 57.497 54.000 0.132 0.000 0.886 53 D CB -0.755 40.115 40.800 0.117 0.000 0.914 53 D HN 0.464 8.912 8.370 0.131 0.000 0.473 54 Y N 0.912 121.227 120.300 0.024 0.000 2.070 54 Y HA -0.456 4.125 4.550 0.052 0.000 0.279 54 Y C 1.230 177.052 175.900 -0.130 0.000 1.134 54 Y CA 3.766 61.814 58.100 -0.086 0.000 1.113 54 Y CB -0.316 37.976 38.460 -0.281 0.000 0.981 54 Y HN -0.887 7.489 8.280 0.243 0.051 0.487 55 Y N -2.417 117.764 120.300 -0.198 0.000 2.151 55 Y HA -0.417 3.908 4.550 -0.565 -0.114 0.284 55 Y C 2.454 178.216 175.900 -0.230 0.000 1.166 55 Y CA 3.480 61.404 58.100 -0.293 0.000 1.163 55 Y CB -0.812 37.618 38.460 -0.051 0.000 0.974 55 Y HN -0.683 7.603 8.280 0.010 0.000 0.511 56 L N -4.770 116.477 121.223 0.041 0.000 2.127 56 L HA -0.366 3.988 4.340 0.023 0.000 0.211 56 L C 1.331 178.181 176.870 -0.033 0.000 1.089 56 L CA 2.143 56.993 54.840 0.016 0.000 0.757 56 L CB -0.386 41.699 42.059 0.044 0.000 0.899 56 L HN -0.724 7.557 8.230 0.100 0.010 0.434 57 T N -2.504 111.999 114.554 -0.084 0.000 2.755 57 T HA -0.135 4.205 4.350 -0.016 0.000 0.251 57 T C 0.453 175.060 174.700 -0.155 0.000 1.044 57 T CA 1.857 63.915 62.100 -0.069 0.000 1.154 57 T CB 0.993 69.879 68.868 0.030 0.000 0.866 57 T HN -0.445 7.581 8.240 -0.115 0.145 0.416 58 I N 2.654 122.993 120.570 -0.385 0.000 2.294 58 I HA -0.040 4.004 4.170 -0.211 0.000 0.295 58 I C -0.511 175.440 176.117 -0.277 0.000 1.098 58 I CA -1.983 59.086 61.300 -0.385 0.000 1.277 58 I CB -1.785 35.827 38.000 -0.647 0.000 1.434 58 I HN -0.036 7.806 8.210 -0.613 0.000 0.498 59 K N 6.173 126.494 120.400 -0.131 0.000 2.217 59 K HA -0.131 4.159 4.320 -0.051 0.000 0.202 59 K C -0.268 176.306 176.600 -0.043 0.000 1.051 59 K CA 1.941 58.189 56.287 -0.066 0.000 0.952 59 K CB 0.330 32.805 32.500 -0.042 0.000 0.736 59 K HN 0.172 8.358 8.250 -0.107 0.000 0.453 60 K N -1.033 119.333 120.400 -0.057 0.000 2.602 60 K HA 0.327 4.641 4.320 -0.010 0.000 0.201 60 K C -2.424 174.158 176.600 -0.030 0.000 1.070 60 K CA -2.535 53.733 56.287 -0.030 0.000 1.026 60 K CB 0.294 32.776 32.500 -0.030 0.000 1.534 60 K HN -0.374 7.803 8.250 -0.080 0.025 0.560 61 P HA -0.071 4.375 4.420 0.043 0.000 0.271 61 P C -1.232 176.099 177.300 0.052 0.000 1.226 61 P CA -0.216 62.921 63.100 0.063 0.000 0.765 61 P CB 0.588 32.407 31.700 0.199 0.000 0.835 62 M N 4.707 124.316 119.600 0.014 0.000 2.253 62 M HA 0.210 4.672 4.480 -0.029 0.000 0.314 62 M C -1.863 174.404 176.300 -0.054 0.000 1.019 62 M CA -0.385 54.888 55.300 -0.045 0.000 0.932 62 M CB 2.943 35.473 32.600 -0.117 0.000 1.606 62 M HN -0.059 8.245 8.290 0.024 0.000 0.430 63 D N 2.697 123.061 120.400 -0.060 0.000 2.350 63 D HA 0.260 4.896 4.640 -0.006 0.000 0.238 63 D C 0.126 176.370 176.300 -0.093 0.000 0.989 63 D CA -1.443 52.531 54.000 -0.043 0.000 0.921 63 D CB 2.499 43.291 40.800 -0.013 0.000 1.297 63 D HN 0.001 8.335 8.370 -0.059 0.000 0.490 64 M N -1.297 118.278 119.600 -0.043 0.000 2.202 64 M HA -0.348 4.030 4.480 -0.169 0.000 0.262 64 M C 1.821 178.145 176.300 0.039 0.000 1.063 64 M CA 3.133 58.424 55.300 -0.014 0.000 1.097 64 M CB -0.326 32.342 32.600 0.114 0.000 1.382 64 M HN -0.298 8.007 8.290 0.024 0.000 0.413 65 E N -1.051 119.157 120.200 0.013 0.000 2.077 65 E HA -0.359 3.999 4.350 0.013 0.000 0.193 65 E C 2.439 178.964 176.600 -0.125 0.000 0.989 65 E CA 2.984 59.370 56.400 -0.024 0.000 0.800 65 E CB -0.877 28.810 29.700 -0.022 0.000 0.746 65 E HN 0.059 8.406 8.360 0.014 0.021 0.452 66 K N -0.907 119.403 120.400 -0.149 0.000 2.032 66 K HA -0.402 3.704 4.320 -0.356 0.000 0.218 66 K C 1.928 178.338 176.600 -0.317 0.000 1.054 66 K CA 3.656 59.787 56.287 -0.259 0.000 0.941 66 K CB -0.342 32.074 32.500 -0.141 0.000 0.720 66 K HN -0.412 7.903 8.250 -0.103 -0.127 0.449 67 I N -3.460 117.041 120.570 -0.114 0.000 2.090 67 I HA -0.357 4.049 4.170 0.394 0.000 0.236 67 I C 1.928 178.019 176.117 -0.044 0.000 1.064 67 I CA 3.726 65.067 61.300 0.069 0.000 1.324 67 I CB -0.400 37.585 38.000 -0.026 0.000 1.044 67 I HN -0.417 7.712 8.210 -0.135 0.000 0.399 68 R N -0.517 119.835 120.500 -0.246 0.000 2.154 68 R HA -0.583 3.350 4.340 -0.678 0.000 0.236 68 R C 2.064 178.251 176.300 -0.188 0.000 1.121 68 R CA 3.907 59.756 56.100 -0.418 0.000 0.915 68 R CB -0.369 29.711 30.300 -0.367 0.000 0.856 68 R HN -0.496 7.671 8.270 -0.172 0.000 0.431 69 S N -2.062 113.540 115.700 -0.162 0.000 2.414 69 S HA -0.492 3.936 4.470 -0.069 0.000 0.238 69 S C 1.925 176.518 174.600 -0.011 0.000 1.055 69 S CA 3.608 61.737 58.200 -0.118 0.000 1.174 69 S CB -0.125 62.953 63.200 -0.203 0.000 1.087 69 S HN 0.105 8.208 8.310 -0.173 0.103 0.428 70 H N 0.469 119.556 119.070 0.028 0.000 2.251 70 H HA -0.372 4.185 4.556 0.001 0.000 0.294 70 H C 2.916 178.304 175.328 0.100 0.000 1.078 70 H CA 2.302 58.373 56.048 0.037 0.000 1.246 70 H CB 0.047 29.801 29.762 -0.013 0.000 1.358 70 H HN -0.747 7.292 8.280 -0.402 0.000 0.488 71 M N 0.269 120.083 119.600 0.357 0.000 2.308 71 M HA -0.715 4.019 4.480 0.423 0.000 0.257 71 M C 1.805 178.162 176.300 0.095 0.000 1.070 71 M CA 4.075 59.523 55.300 0.247 0.000 1.080 71 M CB 0.133 32.732 32.600 -0.001 0.000 1.274 71 M HN 0.288 8.839 8.290 0.436 0.000 0.434 72 M N -3.174 116.434 119.600 0.013 0.000 2.116 72 M HA -0.342 4.132 4.480 -0.011 0.000 0.255 72 M C 1.812 178.131 176.300 0.032 0.000 1.075 72 M CA 2.495 57.796 55.300 0.002 0.000 1.087 72 M CB -0.753 31.835 32.600 -0.019 0.000 1.340 72 M HN 0.100 8.370 8.290 -0.033 0.000 0.402 73 A N -3.462 119.392 122.820 0.057 0.000 2.503 73 A HA 0.024 4.365 4.320 0.034 0.000 0.263 73 A C -0.637 176.981 177.584 0.056 0.000 1.360 73 A CA -0.759 51.309 52.037 0.051 0.000 0.969 73 A CB -0.685 18.349 19.000 0.057 0.000 1.000 73 A HN -0.164 7.908 8.150 0.077 0.124 0.530 74 N N -1.952 116.788 118.700 0.067 0.000 2.702 74 N HA -0.448 4.382 4.740 0.093 -0.034 0.255 74 N C -0.665 174.890 175.510 0.076 0.000 0.983 74 N CA 1.121 54.216 53.050 0.075 0.000 0.768 74 N CB -1.464 37.053 38.487 0.050 0.000 0.918 74 N HN 0.246 8.486 8.380 0.062 0.177 0.540 75 K N -2.156 118.300 120.400 0.093 0.000 2.099 75 K HA -0.149 4.161 4.320 -0.018 0.000 0.203 75 K C -0.292 176.306 176.600 -0.003 0.000 1.047 75 K CA 1.804 58.095 56.287 0.007 0.000 0.963 75 K CB 0.798 33.263 32.500 -0.060 0.000 0.759 75 K HN -0.854 7.482 8.250 0.145 0.001 0.451 76 Y N -3.569 116.747 120.300 0.027 0.000 2.452 76 Y HA -0.264 4.300 4.550 0.023 0.000 0.355 76 Y C 0.204 176.120 175.900 0.027 0.000 1.266 76 Y CA 1.372 59.490 58.100 0.031 0.000 1.514 76 Y CB 0.405 38.895 38.460 0.049 0.000 1.363 76 Y HN -0.116 8.374 8.280 0.349 0.000 0.677 77 Q N -2.527 117.406 119.800 0.222 0.000 2.652 77 Q HA 0.043 4.447 4.340 0.107 0.000 0.211 77 Q C -0.936 175.138 176.000 0.123 0.000 0.858 77 Q CA 0.405 56.285 55.803 0.129 0.000 0.895 77 Q CB 2.449 31.234 28.738 0.079 0.000 1.194 77 Q HN 0.143 8.597 8.270 0.306 0.000 0.645 78 D N -4.403 116.077 120.400 0.132 0.000 2.493 78 D HA 0.263 4.948 4.640 0.075 0.000 0.239 78 D C 0.750 177.101 176.300 0.085 0.000 1.049 78 D CA -2.028 52.027 54.000 0.091 0.000 1.008 78 D CB 3.007 43.848 40.800 0.068 0.000 1.398 78 D HN -0.541 7.928 8.370 0.164 0.000 0.513 79 I N 0.494 121.090 120.570 0.043 0.000 2.264 79 I HA -0.431 3.730 4.170 -0.014 0.000 0.248 79 I C 1.471 177.609 176.117 0.034 0.000 1.111 79 I CA 3.378 64.686 61.300 0.014 0.000 1.382 79 I CB -0.668 37.332 38.000 -0.000 0.000 1.060 79 I HN 0.520 8.753 8.210 0.038 0.000 0.418 80 D N -2.732 117.699 120.400 0.052 0.000 2.221 80 D HA -0.251 4.421 4.640 0.054 0.000 0.204 80 D C 2.403 178.767 176.300 0.106 0.000 0.982 80 D CA 3.435 57.474 54.000 0.065 0.000 0.857 80 D CB -0.880 39.952 40.800 0.054 0.000 0.934 80 D HN 0.252 8.641 8.370 0.047 0.009 0.475 81 S N -1.069 114.719 115.700 0.146 0.000 2.406 81 S HA -0.180 4.722 4.470 0.186 -0.321 0.228 81 S C 1.270 176.081 174.600 0.353 0.000 1.020 81 S CA 2.684 61.031 58.200 0.244 0.000 0.965 81 S CB -0.088 63.302 63.200 0.315 0.000 0.798 81 S HN -0.403 7.825 8.310 0.129 0.160 0.488 82 M N 1.547 121.248 119.600 0.169 0.000 2.287 82 M HA -0.122 4.406 4.480 0.080 0.000 0.266 82 M C 1.520 177.967 176.300 0.244 0.000 1.079 82 M CA 3.129 58.434 55.300 0.009 0.000 1.146 82 M CB 0.462 32.869 32.600 -0.321 0.000 1.374 82 M HN -0.653 7.566 8.290 0.093 0.127 0.435 83 V N 0.173 120.188 119.914 0.167 0.000 2.261 83 V HA -0.676 3.573 4.120 0.214 0.000 0.246 83 V C 1.225 177.448 176.094 0.216 0.000 1.047 83 V CA 5.353 67.763 62.300 0.183 0.000 1.015 83 V CB -0.265 31.610 31.823 0.087 0.000 0.642 83 V HN 0.006 8.256 8.190 0.100 0.000 0.446 84 E N -3.108 117.190 120.200 0.162 0.000 2.253 84 E HA -0.487 3.936 4.350 0.121 0.000 0.202 84 E C 2.154 178.820 176.600 0.110 0.000 1.014 84 E CA 2.880 59.357 56.400 0.129 0.000 0.823 84 E CB -0.868 28.897 29.700 0.108 0.000 0.736 84 E HN -0.362 8.086 8.360 0.147 0.000 0.478 85 D N 0.150 120.635 120.400 0.142 0.000 2.106 85 D HA -0.086 4.563 4.640 0.015 0.000 0.203 85 D C 2.026 178.282 176.300 -0.073 0.000 0.977 85 D CA 2.013 56.042 54.000 0.048 0.000 0.844 85 D CB 0.005 40.860 40.800 0.092 0.000 1.002 85 D HN -0.787 7.549 8.370 0.207 0.157 0.461 86 F N 0.670 120.539 119.950 -0.134 0.000 2.111 86 F HA -0.461 3.772 4.527 -0.490 0.000 0.300 86 F C 2.060 177.492 175.800 -0.613 0.000 1.088 86 F CA 3.832 61.613 58.000 -0.364 0.000 1.243 86 F CB -0.213 38.723 39.000 -0.107 0.000 0.996 86 F HN -0.596 7.909 8.300 0.341 0.000 0.483 87 V N -1.159 118.747 119.914 -0.013 0.000 2.250 87 V HA -0.556 3.581 4.120 0.028 0.000 0.250 87 V C 2.247 178.209 176.094 -0.219 0.000 1.060 87 V CA 4.532 66.803 62.300 -0.048 0.000 1.030 87 V CB -0.706 31.159 31.823 0.069 0.000 0.643 87 V HN -0.044 8.223 8.190 0.147 0.011 0.445 88 M N -0.698 118.788 119.600 -0.190 0.000 2.080 88 M HA -0.488 3.923 4.480 -0.116 0.000 0.260 88 M C 1.961 178.097 176.300 -0.274 0.000 1.068 88 M CA 3.806 59.002 55.300 -0.175 0.000 1.109 88 M CB -0.256 32.272 32.600 -0.121 0.000 1.342 88 M HN -0.583 7.629 8.290 -0.131 0.000 0.405 89 M N -1.310 118.000 119.600 -0.484 0.000 2.116 89 M HA -0.453 3.819 4.480 -0.346 0.000 0.255 89 M C 1.978 177.969 176.300 -0.514 0.000 1.075 89 M CA 4.006 58.948 55.300 -0.596 0.000 1.087 89 M CB 0.030 32.053 32.600 -0.961 0.000 1.340 89 M HN -0.676 7.240 8.290 -0.506 0.070 0.402 90 F N -4.256 115.554 119.950 -0.234 0.000 2.317 90 F HA -0.156 4.224 4.527 -0.246 0.000 0.293 90 F C 1.986 177.689 175.800 -0.162 0.000 1.085 90 F CA 1.093 58.948 58.000 -0.242 0.000 1.390 90 F CB -1.058 37.754 39.000 -0.314 0.000 1.077 90 F HN -0.757 6.845 8.300 -0.991 0.103 0.517 91 N N 0.331 119.016 118.700 -0.025 0.000 2.011 91 N HA -0.491 4.232 4.740 -0.030 0.000 0.199 91 N C 2.044 177.564 175.510 0.018 0.000 1.047 91 N CA 3.869 56.904 53.050 -0.026 0.000 0.863 91 N CB 0.120 38.579 38.487 -0.046 0.000 1.056 91 N HN 0.227 8.374 8.380 -0.099 0.173 0.427 92 N N -0.886 117.825 118.700 0.017 0.000 2.149 92 N HA -0.292 4.483 4.740 0.059 0.000 0.188 92 N C 1.556 177.161 175.510 0.159 0.000 1.019 92 N CA 3.045 56.133 53.050 0.063 0.000 0.857 92 N CB -0.872 37.631 38.487 0.026 0.000 0.997 92 N HN -0.190 8.175 8.380 -0.026 0.000 0.426 93 A N 1.293 124.226 122.820 0.188 0.000 1.917 93 A HA -0.354 4.266 4.320 0.442 -0.035 0.219 93 A C 2.316 180.042 177.584 0.235 0.000 1.182 93 A CA 3.163 55.386 52.037 0.310 0.000 0.633 93 A CB -0.888 18.335 19.000 0.372 0.000 0.819 93 A HN -0.565 7.577 8.150 0.125 0.083 0.448 94 C N -5.087 114.278 119.300 0.110 0.000 2.403 94 C HA -0.397 4.030 4.460 -0.054 0.000 0.277 94 C C 1.049 176.181 174.990 0.236 0.000 1.248 94 C CA 4.107 63.172 59.018 0.078 0.000 1.762 94 C CB -0.167 27.572 27.740 -0.003 0.000 2.014 94 C HN -0.157 8.017 8.230 0.075 0.101 0.486 95 T N -0.948 113.721 114.554 0.190 0.000 2.837 95 T HA -0.127 4.321 4.350 0.164 0.000 0.248 95 T C 0.616 175.436 174.700 0.200 0.000 1.033 95 T CA 3.924 66.129 62.100 0.175 0.000 1.150 95 T CB 0.514 69.461 68.868 0.133 0.000 0.865 95 T HN -0.625 7.590 8.240 0.167 0.124 0.425 96 Y N 1.509 121.872 120.300 0.105 0.000 2.139 96 Y HA -0.429 4.170 4.550 0.082 0.000 0.282 96 Y C -0.525 175.446 175.900 0.119 0.000 1.179 96 Y CA 2.928 61.094 58.100 0.109 0.000 1.161 96 Y CB 0.234 38.782 38.460 0.146 0.000 0.970 96 Y HN -0.021 8.456 8.280 0.329 0.000 0.511 97 N N -2.569 116.168 118.700 0.062 0.000 2.489 97 N HA 0.002 4.605 4.740 -0.227 0.000 0.284 97 N C -1.475 174.083 175.510 0.079 0.000 1.158 97 N CA -0.180 52.860 53.050 -0.015 0.000 0.965 97 N CB 1.473 40.034 38.487 0.123 0.000 1.195 97 N HN -0.302 8.110 8.380 0.247 0.116 0.506 98 E N -0.971 119.232 120.200 0.006 0.000 2.390 98 E HA 0.079 4.415 4.350 -0.023 0.000 0.261 98 E C -0.302 176.233 176.600 -0.110 0.000 1.076 98 E CA -2.177 54.203 56.400 -0.032 0.000 0.905 98 E CB -0.407 29.252 29.700 -0.069 0.000 0.984 98 E HN 0.198 8.533 8.360 -0.041 0.000 0.427 99 P HA -0.110 3.117 4.420 -1.989 0.000 0.239 99 P C -1.229 175.649 177.300 -0.703 0.000 1.184 99 P CA 0.965 63.543 63.100 -0.871 0.000 0.760 99 P CB 0.425 31.842 31.700 -0.472 0.000 0.884 100 E N -2.424 117.578 120.200 -0.331 0.000 3.575 100 E HA 0.227 4.455 4.350 -0.203 0.000 0.201 100 E C -1.160 175.389 176.600 -0.086 0.000 0.999 100 E CA -0.892 55.397 56.400 -0.186 0.000 1.315 100 E CB -0.311 29.312 29.700 -0.128 0.000 1.146 100 E HN 0.025 8.129 8.360 -0.241 0.112 0.453 101 S N 0.433 116.111 115.700 -0.038 0.000 2.786 101 S HA 0.281 4.750 4.470 -0.003 0.000 0.307 101 S C 0.038 174.684 174.600 0.076 0.000 1.121 101 S CA -1.307 56.907 58.200 0.024 0.000 0.975 101 S CB 1.614 64.838 63.200 0.039 0.000 1.220 101 S HN -0.450 7.824 8.310 -0.059 0.000 0.550 102 L N 1.939 123.199 121.223 0.062 0.000 2.209 102 L HA 0.099 4.485 4.340 0.076 0.000 0.207 102 L C 1.485 178.420 176.870 0.109 0.000 1.094 102 L CA 2.200 57.083 54.840 0.072 0.000 0.790 102 L CB 0.332 42.414 42.059 0.038 0.000 0.932 102 L HN 0.363 8.614 8.230 0.036 0.000 0.447 103 I N -1.903 118.734 120.570 0.112 0.000 2.546 103 I HA -0.390 3.879 4.170 0.165 0.000 0.255 103 I C 0.436 176.700 176.117 0.245 0.000 1.163 103 I CA 2.369 63.765 61.300 0.160 0.000 1.457 103 I CB -0.226 37.818 38.000 0.074 0.000 1.092 103 I HN -0.469 7.790 8.210 0.081 0.000 0.434 104 Y N 0.534 120.896 120.300 0.103 0.000 2.062 104 Y HA -0.515 4.113 4.550 0.131 0.000 0.272 104 Y C 0.935 176.877 175.900 0.071 0.000 1.117 104 Y CA 3.864 62.020 58.100 0.095 0.000 1.095 104 Y CB -0.161 38.333 38.460 0.056 0.000 0.985 104 Y HN -0.088 8.342 8.280 0.293 0.026 0.479 105 K N -3.683 116.936 120.400 0.365 0.000 2.103 105 K HA -0.466 3.983 4.320 0.215 0.000 0.207 105 K C 2.349 178.989 176.600 0.067 0.000 1.048 105 K CA 3.111 59.522 56.287 0.207 0.000 0.930 105 K CB -0.831 31.779 32.500 0.182 0.000 0.716 105 K HN -0.653 7.856 8.250 0.432 0.000 0.444 106 D N 0.543 120.996 120.400 0.090 0.000 2.104 106 D HA -0.273 4.394 4.640 0.045 0.000 0.194 106 D C 1.988 178.271 176.300 -0.027 0.000 0.994 106 D CA 3.445 57.483 54.000 0.064 0.000 0.830 106 D CB -0.394 40.486 40.800 0.134 0.000 0.959 106 D HN -0.678 7.760 8.370 0.136 0.013 0.452 107 A N -0.304 122.508 122.820 -0.013 0.000 1.859 107 A HA -0.309 3.856 4.320 -0.260 0.000 0.217 107 A C 2.124 179.423 177.584 -0.476 0.000 1.198 107 A CA 3.041 54.947 52.037 -0.218 0.000 0.629 107 A CB -0.667 18.296 19.000 -0.061 0.000 0.830 107 A HN -0.255 7.839 8.150 0.081 0.104 0.446 108 L N -3.321 117.720 121.223 -0.303 0.000 2.034 108 L HA -0.478 3.722 4.340 -0.234 0.000 0.217 108 L C 2.480 179.199 176.870 -0.253 0.000 1.077 108 L CA 2.917 57.613 54.840 -0.239 0.000 0.769 108 L CB -0.777 41.204 42.059 -0.130 0.000 0.890 108 L HN -0.752 7.332 8.230 -0.243 0.000 0.435 109 V N -2.085 117.689 119.914 -0.234 0.000 2.255 109 V HA -0.536 3.467 4.120 -0.195 0.000 0.247 109 V C 2.050 177.883 176.094 -0.435 0.000 1.051 109 V CA 4.023 66.168 62.300 -0.258 0.000 1.018 109 V CB -0.527 31.190 31.823 -0.177 0.000 0.641 109 V HN -0.899 7.180 8.190 -0.180 0.003 0.445 110 L N -2.920 117.983 121.223 -0.534 0.000 2.189 110 L HA -0.501 3.487 4.340 -0.588 0.000 0.214 110 L C 2.321 178.829 176.870 -0.603 0.000 1.097 110 L CA 3.104 57.578 54.840 -0.609 0.000 0.764 110 L CB -0.967 40.742 42.059 -0.583 0.000 0.900 110 L HN -0.505 7.450 8.230 -0.458 0.000 0.436 111 H N 0.192 118.766 119.070 -0.826 0.000 2.317 111 H HA -0.286 4.071 4.556 -0.331 0.000 0.304 111 H C 1.835 177.005 175.328 -0.263 0.000 1.067 111 H CA 3.548 59.297 56.048 -0.498 0.000 1.352 111 H CB 0.767 30.276 29.762 -0.422 0.000 1.398 111 H HN -0.291 7.433 8.280 -0.661 0.159 0.510 112 K N -0.624 119.606 120.400 -0.283 0.000 2.152 112 K HA -0.333 3.798 4.320 -0.315 0.000 0.206 112 K C 2.376 178.837 176.600 -0.230 0.000 1.048 112 K CA 3.081 59.210 56.287 -0.262 0.000 0.933 112 K CB -0.445 31.952 32.500 -0.173 0.000 0.721 112 K HN -0.244 7.866 8.250 -0.233 0.000 0.447 113 V N -0.881 118.869 119.914 -0.274 0.000 2.307 113 V HA -0.288 3.737 4.120 -0.158 0.000 0.245 113 V C 1.705 177.679 176.094 -0.200 0.000 1.045 113 V CA 3.138 65.288 62.300 -0.249 0.000 1.024 113 V CB -0.516 31.030 31.823 -0.461 0.000 0.651 113 V HN 0.036 8.002 8.190 -0.335 0.023 0.449 114 L N 0.415 121.502 121.223 -0.225 0.000 2.141 114 L HA -0.177 4.038 4.340 -0.208 0.000 0.209 114 L C 2.466 179.241 176.870 -0.158 0.000 1.094 114 L CA 2.657 57.377 54.840 -0.201 0.000 0.763 114 L CB -0.037 41.899 42.059 -0.206 0.000 0.908 114 L HN -0.788 7.290 8.230 -0.253 0.000 0.437 115 L N -2.835 118.276 121.223 -0.188 0.000 2.465 115 L HA -0.282 3.975 4.340 -0.138 0.000 0.224 115 L C 1.283 178.080 176.870 -0.120 0.000 1.145 115 L CA 2.211 56.947 54.840 -0.173 0.000 0.834 115 L CB -0.463 41.438 42.059 -0.264 0.000 0.944 115 L HN 0.044 8.028 8.230 -0.233 0.107 0.451 116 E N -1.965 118.168 120.200 -0.111 0.000 2.127 116 E HA -0.178 4.132 4.350 -0.067 0.000 0.191 116 E C 1.414 177.979 176.600 -0.059 0.000 0.964 116 E CA 2.039 58.394 56.400 -0.074 0.000 0.832 116 E CB 0.907 30.571 29.700 -0.060 0.000 0.790 116 E HN -0.503 7.591 8.360 -0.131 0.188 0.465 117 T N -1.436 113.077 114.554 -0.069 0.000 2.592 117 T HA -0.401 3.925 4.350 -0.040 0.000 0.267 117 T C 1.177 175.850 174.700 -0.046 0.000 1.060 117 T CA 2.607 64.673 62.100 -0.056 0.000 1.167 117 T CB -0.122 68.700 68.868 -0.077 0.000 0.863 117 T HN -0.549 7.639 8.240 -0.088 0.000 0.431 118 R N 2.041 122.509 120.500 -0.053 0.000 2.489 118 R HA -0.294 4.027 4.340 -0.032 0.000 0.287 118 R C -0.020 176.265 176.300 -0.026 0.000 0.902 118 R CA 1.162 57.240 56.100 -0.037 0.000 1.136 118 R CB 0.192 30.471 30.300 -0.036 0.000 0.872 118 R HN -0.434 7.795 8.270 -0.068 0.000 0.421 119 R N 4.603 125.092 120.500 -0.017 0.000 2.514 119 R HA 0.136 4.468 4.340 -0.014 0.000 0.301 119 R C -0.674 175.621 176.300 -0.007 0.000 0.962 119 R CA -1.008 55.085 56.100 -0.012 0.000 0.882 119 R CB 2.117 32.412 30.300 -0.008 0.000 1.143 119 R HN -0.034 8.227 8.270 -0.015 0.000 0.452 120 D N 0.000 120.396 120.400 -0.007 0.000 6.856 120 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 120 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 120 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 120 D HN 0.000 8.365 8.370 -0.008 0.000 0.683