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 1x4b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEK TLETVPLERK KREKEQFRKL FIGGLSFETT EESLRNYYEQ DATA SEQUENCE WGKLTDCVVM RDPASKRSRG FGFVTFSSMA EVDAAMAARP HSIDGRVVEP DATA SEQUENCE KRAVAREESG SGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.908 116.610 115.700 0.002 0.000 2.607 2 S HA 0.894 5.365 4.470 0.002 0.000 0.303 2 S C -0.445 174.157 174.600 0.002 0.000 1.086 2 S CA -0.648 57.554 58.200 0.002 0.000 0.995 2 S CB 2.137 65.338 63.200 0.003 0.000 1.084 2 S HN 0.497 8.808 8.310 0.002 0.000 0.507 3 S N -0.477 115.225 115.700 0.002 0.000 2.686 3 S HA 0.606 5.077 4.470 0.003 0.000 0.273 3 S C -2.196 172.406 174.600 0.003 0.000 1.060 3 S CA -0.305 57.897 58.200 0.002 0.000 0.845 3 S CB 0.934 64.135 63.200 0.002 0.000 1.086 3 S HN 0.539 8.851 8.310 0.003 0.000 0.461 4 G N 1.598 110.399 108.800 0.003 0.000 2.322 4 G HA2 0.450 4.412 3.960 0.003 0.000 0.289 4 G HA3 0.450 4.412 3.960 0.003 0.000 0.289 4 G C -2.334 172.568 174.900 0.003 0.000 1.687 4 G CA -0.425 44.677 45.100 0.003 0.000 0.944 4 G HN 0.492 8.783 8.290 0.003 0.000 0.718 5 S N -0.572 115.129 115.700 0.003 0.000 2.656 5 S HA 0.745 5.217 4.470 0.004 0.000 0.265 5 S C -1.383 173.219 174.600 0.003 0.000 1.110 5 S CA -0.084 58.118 58.200 0.003 0.000 0.821 5 S CB 1.245 64.446 63.200 0.003 0.000 1.099 5 S HN 0.986 9.298 8.310 0.003 0.000 0.471 6 S N -0.203 115.499 115.700 0.003 0.000 2.686 6 S HA 0.657 5.128 4.470 0.002 0.000 0.273 6 S C -1.701 172.900 174.600 0.003 0.000 1.060 6 S CA -1.026 57.176 58.200 0.003 0.000 0.845 6 S CB 1.262 64.464 63.200 0.004 0.000 1.086 6 S HN 0.611 8.923 8.310 0.003 0.000 0.461 7 G N -0.119 108.682 108.800 0.002 0.000 2.441 7 G HA2 0.550 4.512 3.960 0.003 0.000 0.294 7 G HA3 0.550 4.510 3.960 0.000 0.000 0.294 7 G C -2.542 172.358 174.900 -0.001 0.000 1.393 7 G CA -0.705 44.395 45.100 0.001 0.000 0.796 7 G HN 0.412 8.703 8.290 0.001 0.000 0.494 8 M N 0.470 120.068 119.600 -0.003 0.000 2.522 8 M HA 0.024 4.501 4.480 -0.005 0.000 0.171 8 M C -1.844 174.451 176.300 -0.009 0.000 0.944 8 M CA 0.427 55.724 55.300 -0.005 0.000 0.844 8 M CB 2.344 34.943 32.600 -0.003 0.000 2.871 8 M HN -0.188 8.100 8.290 -0.003 0.000 0.391 9 E N 3.517 123.711 120.200 -0.011 0.000 2.165 9 E HA 0.331 4.670 4.350 -0.019 0.000 0.266 9 E C -0.682 175.907 176.600 -0.017 0.000 0.889 9 E CA -0.167 56.223 56.400 -0.017 0.000 0.756 9 E CB 1.552 31.241 29.700 -0.018 0.000 1.131 9 E HN 0.224 8.578 8.360 -0.010 0.000 0.411 10 K N 3.572 123.960 120.400 -0.020 0.000 2.159 10 K HA 0.043 4.353 4.320 -0.016 0.000 0.242 10 K C 0.355 176.943 176.600 -0.021 0.000 1.043 10 K CA 0.886 57.161 56.287 -0.019 0.000 0.856 10 K CB 0.473 32.961 32.500 -0.021 0.000 1.072 10 K HN 0.358 8.595 8.250 -0.023 0.000 0.514 11 T N -0.704 113.839 114.554 -0.019 0.000 3.075 11 T HA -0.021 4.317 4.350 -0.020 0.000 0.251 11 T C -0.244 174.445 174.700 -0.019 0.000 0.979 11 T CA 0.477 62.566 62.100 -0.018 0.000 1.033 11 T CB 0.688 69.547 68.868 -0.014 0.000 1.104 11 T HN -0.104 8.126 8.240 -0.017 0.000 0.473 12 L N -0.137 121.076 121.223 -0.017 0.000 0.596 12 L HA -0.256 4.076 4.340 -0.015 0.000 0.356 12 L C -2.119 174.743 176.870 -0.014 0.000 0.994 12 L CA 0.926 55.757 54.840 -0.016 0.000 1.223 12 L CB 0.207 42.254 42.059 -0.020 0.000 0.044 12 L HN -0.495 7.725 8.230 -0.016 0.000 0.093 13 E N -1.689 118.504 120.200 -0.012 0.000 2.375 13 E HA 0.115 4.459 4.350 -0.010 0.000 0.280 13 E C -1.448 175.147 176.600 -0.009 0.000 0.972 13 E CA -0.825 55.569 56.400 -0.010 0.000 0.782 13 E CB 1.559 31.254 29.700 -0.008 0.000 1.229 13 E HN 0.061 8.414 8.360 -0.012 0.000 0.439 14 T N 1.579 116.129 114.554 -0.007 0.000 1.247 14 T HA -0.182 4.165 4.350 -0.005 0.000 0.692 14 T C -1.022 173.674 174.700 -0.007 0.000 0.971 14 T CA 0.887 62.984 62.100 -0.006 0.000 3.665 14 T CB -0.002 68.862 68.868 -0.005 0.000 2.085 14 T HN -0.127 8.109 8.240 -0.007 0.000 0.386 15 V N 2.130 122.040 119.914 -0.006 0.000 2.483 15 V HA 0.441 4.556 4.120 -0.008 0.000 0.295 15 V C -1.935 174.156 176.094 -0.004 0.000 1.035 15 V CA -3.294 59.002 62.300 -0.006 0.000 0.896 15 V CB 1.380 33.198 31.823 -0.007 0.000 0.986 15 V HN -0.209 7.978 8.190 -0.005 0.000 0.447 16 P HA 0.185 4.604 4.420 -0.002 0.000 0.275 16 P C -1.582 175.718 177.300 -0.000 0.000 1.227 16 P CA -0.281 62.818 63.100 -0.002 0.000 0.781 16 P CB 0.491 32.189 31.700 -0.002 0.000 0.906 17 L N -2.810 118.413 121.223 0.001 0.000 2.322 17 L HA 0.419 4.761 4.340 0.004 0.000 0.279 17 L C -0.495 176.376 176.870 0.002 0.000 1.036 17 L CA -0.353 54.488 54.840 0.002 0.000 0.807 17 L CB 1.282 43.343 42.059 0.003 0.000 1.226 17 L HN -0.084 8.146 8.230 0.000 0.000 0.433 18 E N 1.743 121.945 120.200 0.002 0.000 2.416 18 E HA 0.209 4.558 4.350 -0.001 0.000 0.273 18 E C -1.008 175.591 176.600 -0.002 0.000 0.935 18 E CA -1.223 55.177 56.400 -0.000 0.000 0.784 18 E CB 2.844 32.544 29.700 -0.000 0.000 1.301 18 E HN 0.049 8.411 8.360 0.004 0.000 0.454 19 R N 0.488 120.985 120.500 -0.005 0.000 2.185 19 R HA -0.339 3.996 4.340 -0.007 0.000 0.247 19 R C 0.817 177.110 176.300 -0.011 0.000 1.159 19 R CA 1.989 58.084 56.100 -0.008 0.000 0.988 19 R CB -0.065 30.229 30.300 -0.010 0.000 0.871 19 R HN 0.469 8.736 8.270 -0.004 0.000 0.458 20 K N -2.584 117.810 120.400 -0.009 0.000 10.650 20 K HA -0.443 3.874 4.320 -0.005 0.000 0.497 20 K C -0.115 176.472 176.600 -0.021 0.000 0.451 20 K CA 1.583 57.864 56.287 -0.010 0.000 1.788 20 K CB -1.190 31.307 32.500 -0.005 0.000 0.796 20 K HN -0.048 8.172 8.250 -0.006 0.026 1.210 21 K N -1.287 119.093 120.400 -0.033 0.000 8.791 21 K HA -0.267 4.022 4.320 -0.051 0.000 0.774 21 K C -1.438 175.127 176.600 -0.058 0.000 2.564 21 K CA 0.445 56.706 56.287 -0.044 0.000 1.775 21 K CB 0.154 32.633 32.500 -0.034 0.000 1.978 21 K HN 0.087 8.311 8.250 -0.034 0.006 0.365 22 R N -0.428 120.028 120.500 -0.073 0.000 2.728 22 R HA -0.282 4.003 4.340 -0.092 0.000 0.283 22 R C -0.021 176.208 176.300 -0.119 0.000 0.956 22 R CA 0.825 56.874 56.100 -0.085 0.000 0.785 22 R CB -0.874 29.391 30.300 -0.058 0.000 2.035 22 R HN 0.347 8.575 8.270 -0.070 0.000 0.510 23 E N 3.488 123.555 120.200 -0.222 0.000 2.102 23 E HA -0.243 3.961 4.350 -0.243 0.000 0.190 23 E C 1.570 177.856 176.600 -0.523 0.000 0.971 23 E CA 2.458 58.605 56.400 -0.422 0.000 0.821 23 E CB 0.066 29.373 29.700 -0.655 0.000 0.777 23 E HN 0.362 8.587 8.360 -0.225 0.000 0.460 24 K N 0.045 120.214 120.400 -0.386 0.000 2.211 24 K HA -0.332 3.886 4.320 -0.171 0.000 0.204 24 K C 2.480 179.096 176.600 0.027 0.000 1.047 24 K CA 3.987 60.178 56.287 -0.160 0.000 0.935 24 K CB -0.567 31.883 32.500 -0.084 0.000 0.728 24 K HN 0.322 8.382 8.250 -0.317 0.000 0.452 25 E N -2.034 118.162 120.200 -0.008 0.000 2.006 25 E HA -0.330 4.054 4.350 0.056 0.000 0.192 25 E C 1.891 178.558 176.600 0.112 0.000 0.993 25 E CA 3.067 59.492 56.400 0.041 0.000 0.808 25 E CB -0.263 29.433 29.700 -0.005 0.000 0.764 25 E HN 0.078 8.378 8.360 -0.068 0.019 0.449 26 Q N -1.570 118.297 119.800 0.112 0.000 2.234 26 Q HA -0.253 4.181 4.340 0.157 0.000 0.206 26 Q C 2.849 179.032 176.000 0.306 0.000 0.980 26 Q CA 2.462 58.375 55.803 0.184 0.000 0.869 26 Q CB -0.406 28.428 28.738 0.161 0.000 0.912 26 Q HN -0.613 7.688 8.270 0.052 0.000 0.436 27 F N 0.913 120.892 119.950 0.049 0.000 2.102 27 F HA -0.226 4.327 4.527 0.042 0.000 0.298 27 F C 1.065 176.906 175.800 0.069 0.000 1.105 27 F CA 2.550 60.579 58.000 0.049 0.000 1.239 27 F CB 0.026 39.049 39.000 0.037 0.000 0.991 27 F HN 0.211 8.541 8.300 0.391 0.205 0.474 28 R N -3.923 116.749 120.500 0.286 0.000 2.935 28 R HA 0.222 4.681 4.340 0.198 0.000 0.354 28 R C -2.248 174.190 176.300 0.229 0.000 1.206 28 R CA -1.185 55.052 56.100 0.228 0.000 1.082 28 R CB -0.344 30.086 30.300 0.218 0.000 1.431 28 R HN -0.583 7.860 8.270 0.289 0.000 0.582 29 K N 1.331 121.862 120.400 0.219 0.000 2.579 29 K HA 0.325 4.933 4.320 0.212 -0.162 0.250 29 K C -2.690 174.059 176.600 0.249 0.000 0.952 29 K CA -1.040 55.379 56.287 0.220 0.000 0.857 29 K CB 2.735 35.343 32.500 0.181 0.000 1.123 29 K HN -0.808 7.507 8.250 0.215 0.065 0.433 30 L N 4.254 125.624 121.223 0.245 0.000 2.317 30 L HA 0.269 4.906 4.340 0.236 -0.155 0.281 30 L C -1.278 175.730 176.870 0.229 0.000 1.024 30 L CA -1.218 53.759 54.840 0.228 0.000 0.810 30 L CB 2.533 44.717 42.059 0.207 0.000 1.240 30 L HN 0.248 8.611 8.230 0.221 0.000 0.427 31 F N 5.874 125.877 119.950 0.087 0.000 2.371 31 F HA 0.564 5.225 4.527 -0.078 -0.181 0.363 31 F C -1.115 174.653 175.800 -0.054 0.000 1.122 31 F CA -2.137 55.851 58.000 -0.020 0.000 1.129 31 F CB 1.585 40.573 39.000 -0.020 0.000 1.173 31 F HN 0.421 8.907 8.300 0.363 0.032 0.489 32 I N 7.269 127.622 120.570 -0.363 0.000 2.416 32 I HA 0.057 4.247 4.170 0.033 0.000 0.288 32 I C -0.948 175.055 176.117 -0.189 0.000 1.051 32 I CA -1.660 59.533 61.300 -0.178 0.000 1.375 32 I CB -0.493 37.373 38.000 -0.223 0.000 1.407 32 I HN 0.311 8.082 8.210 -0.562 0.102 0.516 33 G N 3.434 112.299 108.800 0.109 0.000 2.470 33 G HA2 0.528 4.629 3.960 0.236 0.000 0.320 33 G HA3 0.528 4.665 3.960 0.296 0.000 0.320 33 G C -1.599 173.397 174.900 0.159 0.000 1.245 33 G CA -1.287 43.940 45.100 0.211 0.000 0.935 33 G HN 0.370 8.652 8.290 0.164 0.106 0.476 34 G N 3.767 112.675 108.800 0.181 0.000 2.623 34 G HA2 -0.356 3.684 3.960 0.163 0.000 0.281 34 G HA3 -0.356 3.655 3.960 0.084 0.000 0.281 34 G C -0.736 174.184 174.900 0.033 0.000 1.087 34 G CA 0.110 45.280 45.100 0.116 0.000 1.244 34 G HN 0.316 8.760 8.290 0.257 0.000 0.544 35 L N 0.794 122.045 121.223 0.046 0.000 2.607 35 L HA 0.097 4.419 4.340 -0.031 0.000 0.228 35 L C 0.597 177.390 176.870 -0.129 0.000 1.123 35 L CA -0.494 54.336 54.840 -0.016 0.000 0.890 35 L CB 0.055 42.121 42.059 0.012 0.000 1.103 35 L HN 0.151 8.343 8.230 0.160 0.134 0.468 36 S N -1.389 114.090 115.700 -0.369 0.000 2.596 36 S HA -0.313 3.457 4.470 -1.167 0.000 0.260 36 S C -0.033 174.084 174.600 -0.805 0.000 1.282 36 S CA 1.709 59.446 58.200 -0.773 0.000 1.357 36 S CB -0.729 62.252 63.200 -0.365 0.000 1.674 36 S HN 0.083 8.132 8.310 -0.349 0.051 0.641 37 F N -7.344 112.590 119.950 -0.028 0.000 2.656 37 F HA -0.200 4.294 4.527 -0.054 0.000 0.381 37 F C -0.104 175.673 175.800 -0.038 0.000 0.603 37 F CA 0.996 58.974 58.000 -0.037 0.000 1.335 37 F CB -2.539 36.448 39.000 -0.022 0.000 1.836 37 F HN -0.098 8.201 8.300 0.159 0.096 0.290 38 E N -2.640 117.591 120.200 0.052 0.000 2.526 38 E HA 0.127 4.500 4.350 0.040 0.000 0.208 38 E C -0.699 175.895 176.600 -0.010 0.000 0.997 38 E CA -0.432 55.976 56.400 0.013 0.000 0.961 38 E CB 2.016 31.703 29.700 -0.022 0.000 1.030 38 E HN -0.409 7.837 8.360 -0.041 0.089 0.483 39 T N 1.737 116.284 114.554 -0.012 0.000 2.801 39 T HA 0.121 4.457 4.350 -0.024 0.000 0.306 39 T C -0.308 174.382 174.700 -0.016 0.000 1.020 39 T CA -0.153 61.933 62.100 -0.023 0.000 0.948 39 T CB 0.199 69.042 68.868 -0.041 0.000 0.962 39 T HN -0.705 7.484 8.240 0.004 0.053 0.465 40 T N 2.471 117.017 114.554 -0.013 0.000 2.770 40 T HA 0.100 4.434 4.350 -0.026 0.000 0.281 40 T C 1.030 175.720 174.700 -0.017 0.000 0.981 40 T CA -1.665 60.424 62.100 -0.017 0.000 0.955 40 T CB 1.661 70.522 68.868 -0.011 0.000 1.060 40 T HN 0.008 8.242 8.240 -0.010 0.000 0.531 41 E N 0.881 121.068 120.200 -0.022 0.000 2.049 41 E HA -0.482 3.848 4.350 -0.033 0.000 0.198 41 E C 2.221 178.821 176.600 0.000 0.000 1.007 41 E CA 4.708 61.096 56.400 -0.020 0.000 0.809 41 E CB -0.562 29.126 29.700 -0.019 0.000 0.749 41 E HN 0.502 8.847 8.360 -0.025 0.000 0.450 42 E N -0.760 119.442 120.200 0.004 0.000 2.007 42 E HA -0.348 4.012 4.350 0.016 0.000 0.194 42 E C 2.419 179.037 176.600 0.030 0.000 0.999 42 E CA 3.381 59.790 56.400 0.014 0.000 0.811 42 E CB -0.224 29.481 29.700 0.008 0.000 0.762 42 E HN 0.208 8.567 8.360 -0.002 0.000 0.450 43 S N -0.459 115.253 115.700 0.021 0.000 2.409 43 S HA -0.343 4.143 4.470 0.026 0.000 0.237 43 S C 2.055 176.691 174.600 0.059 0.000 1.060 43 S CA 3.326 61.541 58.200 0.025 0.000 1.052 43 S CB -0.338 62.864 63.200 0.004 0.000 0.871 43 S HN -0.521 7.795 8.310 0.010 0.000 0.465 44 L N 0.104 121.366 121.223 0.066 0.000 2.007 44 L HA -0.210 4.222 4.340 0.154 0.000 0.205 44 L C 1.513 178.534 176.870 0.251 0.000 1.073 44 L CA 2.898 57.824 54.840 0.143 0.000 0.744 44 L CB 0.051 42.152 42.059 0.069 0.000 0.898 44 L HN -0.104 8.045 8.230 0.036 0.102 0.435 45 R N -0.714 119.871 120.500 0.141 0.000 2.119 45 R HA -0.583 3.856 4.340 0.165 0.000 0.246 45 R C 2.012 178.397 176.300 0.141 0.000 1.146 45 R CA 4.068 60.246 56.100 0.130 0.000 0.962 45 R CB -0.216 30.111 30.300 0.045 0.000 0.863 45 R HN 0.431 8.634 8.270 0.075 0.112 0.442 46 N N -3.500 115.263 118.700 0.106 0.000 2.322 46 N HA -0.319 4.442 4.740 0.036 0.000 0.189 46 N C 0.842 176.402 175.510 0.083 0.000 1.012 46 N CA 2.873 55.965 53.050 0.071 0.000 0.880 46 N CB 0.005 38.527 38.487 0.059 0.000 0.967 46 N HN 0.311 8.629 8.380 0.090 0.116 0.439 47 Y N -2.477 117.821 120.300 -0.002 0.000 2.301 47 Y HA -0.116 4.320 4.550 -0.190 0.000 0.295 47 Y C 1.219 177.047 175.900 -0.120 0.000 1.126 47 Y CA 2.739 60.775 58.100 -0.107 0.000 1.154 47 Y CB 1.935 40.352 38.460 -0.071 0.000 1.075 47 Y HN -0.056 8.220 8.280 0.313 0.191 0.534 48 Y N -3.430 116.984 120.300 0.191 0.000 2.496 48 Y HA -0.040 4.889 4.550 0.633 0.000 0.313 48 Y C 1.068 177.032 175.900 0.107 0.000 1.184 48 Y CA 1.361 59.630 58.100 0.280 0.000 1.275 48 Y CB -0.782 37.777 38.460 0.165 0.000 1.103 48 Y HN -0.326 8.240 8.280 0.576 0.059 0.513 49 E N -1.679 118.585 120.200 0.107 0.000 2.415 49 E HA 0.077 4.655 4.350 0.083 -0.178 0.197 49 E C 0.046 176.658 176.600 0.020 0.000 1.007 49 E CA 0.717 57.151 56.400 0.058 0.000 0.890 49 E CB 0.376 30.088 29.700 0.019 0.000 0.891 49 E HN -0.173 8.091 8.360 0.013 0.104 0.496 50 Q N -0.814 118.907 119.800 -0.133 0.000 1.969 50 Q HA -0.229 4.014 4.340 -0.161 0.000 0.198 50 Q C 2.535 178.486 176.000 -0.081 0.000 0.978 50 Q CA 2.221 57.874 55.803 -0.251 0.000 0.830 50 Q CB -0.097 28.276 28.738 -0.609 0.000 0.896 50 Q HN -0.825 7.295 8.270 -0.250 0.000 0.431 51 W N -2.796 118.556 121.300 0.088 0.000 2.305 51 W HA -0.266 4.424 4.660 0.050 0.000 0.308 51 W C 0.089 176.755 176.519 0.246 0.000 1.226 51 W CA 1.538 58.972 57.345 0.147 0.000 1.253 51 W CB 0.358 29.934 29.460 0.193 0.000 1.146 51 W HN 0.149 8.191 8.180 -0.231 0.000 0.507 52 G N -6.542 102.658 108.800 0.666 0.000 2.489 52 G HA2 0.005 4.163 3.960 0.329 0.000 0.291 52 G HA3 0.005 4.418 3.960 0.754 0.000 0.291 52 G C -3.045 172.067 174.900 0.355 0.000 1.487 52 G CA -0.754 44.678 45.100 0.552 0.000 0.795 52 G HN -1.044 7.656 8.290 0.682 -0.000 0.513 53 K N 1.097 121.630 120.400 0.223 0.000 2.312 53 K HA 0.002 4.359 4.320 0.061 0.000 0.287 53 K C -0.627 175.993 176.600 0.034 0.000 1.062 53 K CA -0.520 55.824 56.287 0.095 0.000 0.934 53 K CB 0.799 33.346 32.500 0.077 0.000 1.027 53 K HN 0.048 8.433 8.250 0.226 0.000 0.478 54 L N 4.650 125.826 121.223 -0.078 0.000 2.369 54 L HA -0.002 4.382 4.340 -0.187 -0.156 0.279 54 L C 1.184 178.033 176.870 -0.036 0.000 1.108 54 L CA -0.174 54.582 54.840 -0.140 0.000 0.852 54 L CB -0.601 41.329 42.059 -0.215 0.000 1.169 54 L HN 0.457 8.648 8.230 -0.066 0.000 0.452 55 T N 1.586 116.141 114.554 0.001 0.000 3.035 55 T HA -0.136 4.226 4.350 0.020 0.000 0.268 55 T C 0.083 174.787 174.700 0.007 0.000 1.109 55 T CA 1.089 63.200 62.100 0.020 0.000 1.119 55 T CB 0.383 69.277 68.868 0.044 0.000 0.900 55 T HN 0.912 9.081 8.240 0.018 0.082 0.503 56 D N -0.018 120.379 120.400 -0.005 0.000 2.804 56 D HA 0.255 4.893 4.640 -0.003 0.000 0.209 56 D C -2.304 173.991 176.300 -0.010 0.000 1.314 56 D CA 0.413 54.411 54.000 -0.003 0.000 0.894 56 D CB 3.398 44.201 40.800 0.005 0.000 1.615 56 D HN -0.712 7.609 8.370 -0.020 0.037 0.571 57 C N 0.866 120.161 119.300 -0.009 0.000 2.346 57 C HA 0.925 5.571 4.460 -0.012 -0.193 0.326 57 C C -1.700 173.298 174.990 0.014 0.000 1.224 57 C CA -2.910 56.100 59.018 -0.014 0.000 1.408 57 C CB 2.875 30.590 27.740 -0.042 0.000 2.089 57 C HN 0.151 8.377 8.230 -0.007 0.000 0.456 58 V N 5.925 125.880 119.914 0.068 0.000 2.604 58 V HA 0.303 4.636 4.120 0.036 -0.191 0.305 58 V C -1.873 174.241 176.094 0.033 0.000 1.043 58 V CA -1.438 60.919 62.300 0.095 0.000 0.888 58 V CB 4.316 36.250 31.823 0.185 0.000 0.995 58 V HN 0.587 8.846 8.190 0.115 0.000 0.429 59 V N 6.673 126.556 119.914 -0.051 0.000 2.376 59 V HA 0.238 4.190 4.120 -0.280 0.000 0.287 59 V C -1.145 174.806 176.094 -0.238 0.000 1.015 59 V CA -2.242 59.948 62.300 -0.183 0.000 0.834 59 V CB 1.716 33.455 31.823 -0.140 0.000 1.001 59 V HN -0.213 8.099 8.190 -0.033 -0.141 0.428 60 M N 9.086 128.397 119.600 -0.482 0.000 2.245 60 M HA 0.060 4.389 4.480 -0.252 0.000 0.344 60 M C -0.711 175.338 176.300 -0.419 0.000 1.170 60 M CA -0.180 54.806 55.300 -0.524 0.000 1.135 60 M CB 0.254 32.158 32.600 -1.159 0.000 1.574 60 M HN 0.340 8.192 8.290 -0.731 0.000 0.452 61 R N 1.932 122.288 120.500 -0.240 0.000 2.637 61 R HA 0.259 4.483 4.340 -0.197 -0.002 0.291 61 R C -1.698 174.523 176.300 -0.130 0.000 0.963 61 R CA -1.459 54.539 56.100 -0.170 0.000 0.901 61 R CB 2.475 32.712 30.300 -0.105 0.000 1.160 61 R HN 0.275 8.441 8.270 -0.173 0.000 0.457 62 D N 3.113 123.434 120.400 -0.131 0.000 2.658 62 D HA -0.096 4.492 4.640 -0.086 0.000 0.230 62 D C 0.242 176.509 176.300 -0.055 0.000 1.118 62 D CA 0.368 54.310 54.000 -0.096 0.000 0.848 62 D CB 0.170 40.901 40.800 -0.115 0.000 1.160 62 D HN 0.196 8.480 8.370 -0.155 -0.007 0.497 63 P HA -0.032 4.381 4.420 -0.011 0.000 0.233 63 P C -1.086 176.207 177.300 -0.012 0.000 1.167 63 P CA 1.351 64.446 63.100 -0.008 0.000 0.770 63 P CB 0.362 32.071 31.700 0.016 0.000 0.837 64 A N -2.249 120.559 122.820 -0.021 0.000 1.999 64 A HA 0.148 4.461 4.320 -0.013 0.000 0.200 64 A C 1.461 179.028 177.584 -0.027 0.000 1.363 64 A CA 1.467 53.492 52.037 -0.020 0.000 0.844 64 A CB -0.038 18.952 19.000 -0.018 0.000 0.954 64 A HN -0.213 7.865 8.150 -0.030 0.053 0.481 65 S N -1.931 113.744 115.700 -0.042 0.000 2.406 65 S HA -0.051 4.398 4.470 -0.034 0.000 0.224 65 S C -0.407 174.168 174.600 -0.040 0.000 1.030 65 S CA 1.407 59.580 58.200 -0.045 0.000 0.958 65 S CB 0.514 63.673 63.200 -0.067 0.000 0.811 65 S HN -0.167 8.112 8.310 -0.052 0.000 0.489 66 K N -2.725 117.647 120.400 -0.046 0.000 3.161 66 K HA -0.351 4.067 4.320 -0.043 -0.124 0.270 66 K C -1.254 175.321 176.600 -0.043 0.000 1.115 66 K CA 1.249 57.512 56.287 -0.040 0.000 0.789 66 K CB -2.089 30.395 32.500 -0.027 0.000 1.256 66 K HN 0.065 8.140 8.250 -0.052 0.145 0.492 67 R N -3.022 117.443 120.500 -0.058 0.000 3.255 67 R HA 0.334 4.652 4.340 -0.036 0.000 0.151 67 R C -0.346 175.917 176.300 -0.063 0.000 1.600 67 R CA -0.403 55.667 56.100 -0.049 0.000 1.255 67 R CB 1.848 32.124 30.300 -0.041 0.000 1.317 67 R HN -0.445 7.779 8.270 -0.076 0.000 0.467 68 S N -3.338 112.306 115.700 -0.094 0.000 2.562 68 S HA 0.215 4.614 4.470 -0.119 0.000 0.274 68 S C -1.312 173.157 174.600 -0.218 0.000 1.160 68 S CA -0.651 57.487 58.200 -0.105 0.000 0.933 68 S CB 3.020 66.227 63.200 0.012 0.000 1.100 68 S HN -0.267 8.251 8.310 -0.121 -0.280 0.468 69 R N 4.244 124.602 120.500 -0.237 0.000 2.100 69 R HA 0.144 4.519 4.340 -0.280 -0.204 0.220 69 R C 1.292 177.527 176.300 -0.108 0.000 1.091 69 R CA -0.062 55.889 56.100 -0.248 0.000 0.986 69 R CB 0.971 31.073 30.300 -0.330 0.000 0.888 69 R HN 0.723 8.731 8.270 -0.262 0.105 0.444 70 G N -2.506 106.333 108.800 0.065 0.000 2.138 70 G HA2 -0.211 4.029 3.960 0.467 0.000 0.193 70 G HA3 -0.211 4.235 3.960 0.810 0.000 0.193 70 G C -1.645 173.395 174.900 0.233 0.000 0.998 70 G CA -0.151 45.199 45.100 0.418 0.000 0.668 70 G HN -0.262 7.980 8.290 -0.080 0.000 0.516 71 F N -2.836 117.058 119.950 -0.093 0.000 2.688 71 F HA 0.817 5.247 4.527 -0.358 -0.118 0.308 71 F C -2.740 172.686 175.800 -0.623 0.000 1.117 71 F CA -2.181 55.591 58.000 -0.381 0.000 0.976 71 F CB 1.816 40.623 39.000 -0.323 0.000 1.291 71 F HN -0.947 7.138 8.300 -0.358 0.000 0.439 72 G N -0.598 107.770 108.800 -0.721 0.000 2.753 72 G HA2 0.648 3.975 3.960 -1.054 0.000 0.303 72 G HA3 0.648 4.479 3.960 -0.506 -0.174 0.303 72 G C -2.959 171.258 174.900 -1.138 0.000 1.242 72 G CA -0.199 44.375 45.100 -0.877 0.000 0.810 72 G HN 0.202 8.059 8.290 -0.722 0.000 0.515 73 F N -3.376 116.465 119.950 -0.181 0.000 2.565 73 F HA 0.894 5.566 4.527 -0.111 -0.211 0.313 73 F C -1.000 174.719 175.800 -0.134 0.000 1.091 73 F CA -1.844 56.094 58.000 -0.104 0.000 0.915 73 F CB 4.630 43.636 39.000 0.010 0.000 1.208 73 F HN 0.633 8.836 8.300 0.024 0.111 0.453 74 V N -1.573 118.350 119.914 0.014 0.000 2.407 74 V HA 0.639 4.799 4.120 -0.114 -0.109 0.291 74 V C -0.969 175.106 176.094 -0.032 0.000 1.018 74 V CA -2.015 60.209 62.300 -0.127 0.000 0.842 74 V CB 0.363 31.947 31.823 -0.398 0.000 0.996 74 V HN 1.050 9.167 8.190 0.060 0.109 0.426 75 T N 10.963 125.501 114.554 -0.027 0.000 2.832 75 T HA 0.515 5.196 4.350 0.144 -0.245 0.313 75 T C -0.635 174.084 174.700 0.032 0.000 1.035 75 T CA -0.291 61.843 62.100 0.058 0.000 0.950 75 T CB 0.364 69.269 68.868 0.061 0.000 0.984 75 T HN 0.783 8.891 8.240 -0.047 0.105 0.486 76 F N 6.249 126.258 119.950 0.097 0.000 2.426 76 F HA -0.123 4.578 4.527 0.118 -0.103 0.309 76 F C 0.586 176.439 175.800 0.088 0.000 1.246 76 F CA 2.109 60.173 58.000 0.107 0.000 1.229 76 F CB 0.937 40.007 39.000 0.117 0.000 1.255 76 F HN 0.199 8.765 8.300 0.443 0.000 0.558 77 S N -1.259 114.638 115.700 0.329 0.000 2.406 77 S HA -0.159 4.403 4.470 0.153 0.000 0.224 77 S C 0.008 174.712 174.600 0.174 0.000 1.030 77 S CA 2.438 60.756 58.200 0.197 0.000 0.958 77 S CB 0.396 63.692 63.200 0.160 0.000 0.811 77 S HN 0.381 8.952 8.310 0.435 0.000 0.489 78 S N -1.446 114.368 115.700 0.189 0.000 2.638 78 S HA 0.225 4.759 4.470 0.106 0.000 0.302 78 S C -0.313 174.331 174.600 0.073 0.000 1.096 78 S CA -1.545 56.722 58.200 0.112 0.000 0.953 78 S CB 1.759 65.006 63.200 0.079 0.000 1.107 78 S HN -0.091 8.644 8.310 0.255 -0.272 0.503 79 M N 2.295 121.918 119.600 0.039 0.000 2.558 79 M HA -0.144 4.337 4.480 0.002 0.000 0.255 79 M C 0.545 176.799 176.300 -0.076 0.000 1.113 79 M CA 1.978 57.274 55.300 -0.007 0.000 1.097 79 M CB -0.115 32.490 32.600 0.008 0.000 1.426 79 M HN 0.463 8.781 8.290 0.047 0.000 0.488 80 A N -0.349 122.435 122.820 -0.059 0.000 1.843 80 A HA -0.104 4.170 4.320 -0.077 0.000 0.213 80 A C 1.183 178.677 177.584 -0.149 0.000 1.202 80 A CA 3.098 55.090 52.037 -0.075 0.000 0.607 80 A CB -1.221 17.763 19.000 -0.026 0.000 0.847 80 A HN 0.106 8.204 8.150 -0.020 0.040 0.445 81 E N -0.018 120.091 120.200 -0.153 0.000 2.048 81 E HA -0.374 3.925 4.350 -0.084 0.000 0.202 81 E C 2.451 178.583 176.600 -0.780 0.000 1.021 81 E CA 3.555 59.801 56.400 -0.257 0.000 0.825 81 E CB -0.649 29.028 29.700 -0.039 0.000 0.756 81 E HN 0.163 8.483 8.360 -0.067 0.000 0.454 82 V N -0.716 118.463 119.914 -1.224 0.000 2.282 82 V HA -0.543 2.013 4.120 -2.607 0.000 0.249 82 V C 0.998 176.753 176.094 -0.564 0.000 1.057 82 V CA 3.786 65.285 62.300 -1.336 0.000 1.032 82 V CB -0.082 31.445 31.823 -0.494 0.000 0.645 82 V HN -0.780 6.917 8.190 -0.821 0.000 0.447 83 D N -0.802 119.387 120.400 -0.351 0.000 2.149 83 D HA -0.340 4.188 4.640 -0.187 0.000 0.198 83 D C 2.078 178.237 176.300 -0.235 0.000 0.990 83 D CA 3.792 57.659 54.000 -0.221 0.000 0.839 83 D CB -0.005 40.705 40.800 -0.149 0.000 0.948 83 D HN -0.609 7.500 8.370 -0.314 0.072 0.460 84 A N -1.052 121.612 122.820 -0.259 0.000 1.898 84 A HA -0.222 4.015 4.320 -0.138 0.000 0.216 84 A C 1.404 178.699 177.584 -0.482 0.000 1.181 84 A CA 2.508 54.418 52.037 -0.211 0.000 0.620 84 A CB -0.476 18.512 19.000 -0.021 0.000 0.819 84 A HN -0.129 7.734 8.150 -0.279 0.120 0.442 85 A N -2.482 119.938 122.820 -0.667 0.000 1.972 85 A HA -0.308 2.802 4.320 -2.015 0.000 0.219 85 A C 2.176 179.436 177.584 -0.541 0.000 1.169 85 A CA 2.256 53.738 52.037 -0.925 0.000 0.635 85 A CB -0.079 18.762 19.000 -0.265 0.000 0.810 85 A HN -0.178 7.522 8.150 -0.590 0.096 0.446 86 M N -2.515 116.889 119.600 -0.327 0.000 2.117 86 M HA -0.272 4.103 4.480 -0.176 0.000 0.262 86 M C 1.687 177.847 176.300 -0.233 0.000 1.065 86 M CA 3.180 58.350 55.300 -0.217 0.000 1.114 86 M CB 0.105 32.616 32.600 -0.149 0.000 1.361 86 M HN -0.154 7.835 8.290 -0.316 0.112 0.408 87 A N -1.946 120.738 122.820 -0.227 0.000 3.163 87 A HA 0.137 4.373 4.320 -0.140 0.000 0.283 87 A C -1.321 176.170 177.584 -0.155 0.000 1.412 87 A CA -0.410 51.532 52.037 -0.158 0.000 1.053 87 A CB -1.275 17.664 19.000 -0.102 0.000 1.082 87 A HN -0.579 7.337 8.150 -0.242 0.089 0.639 88 A N -0.957 121.708 122.820 -0.258 0.000 3.234 88 A HA 0.217 4.553 4.320 0.026 0.000 0.247 88 A C -1.740 175.722 177.584 -0.202 0.000 0.938 88 A CA -0.057 51.897 52.037 -0.138 0.000 1.039 88 A CB 0.845 19.698 19.000 -0.246 0.000 1.197 88 A HN -0.687 7.170 8.150 -0.363 0.075 0.498 89 R N -0.009 120.388 120.500 -0.171 0.000 2.720 89 R HA 0.364 4.566 4.340 -0.231 0.000 0.272 89 R C -1.817 174.488 176.300 0.007 0.000 0.991 89 R CA -2.808 53.205 56.100 -0.145 0.000 1.010 89 R CB 1.043 31.246 30.300 -0.161 0.000 1.141 89 R HN -0.274 7.922 8.270 -0.124 0.000 0.494 90 P HA 0.215 4.627 4.420 -0.014 0.000 0.297 90 P C -1.869 175.560 177.300 0.215 0.000 1.303 90 P CA -0.740 62.397 63.100 0.061 0.000 0.753 90 P CB 1.175 32.920 31.700 0.075 0.000 1.281 91 H N -1.508 117.647 119.070 0.142 0.000 2.658 91 H HA 0.277 5.049 4.556 0.360 0.000 0.337 91 H C -1.000 174.390 175.328 0.103 0.000 1.009 91 H CA -0.873 55.313 56.048 0.231 0.000 1.231 91 H CB 2.644 32.570 29.762 0.273 0.000 1.508 91 H HN 0.148 8.562 8.280 0.224 0.000 0.517 92 S N 5.449 121.256 115.700 0.179 0.000 2.530 92 S HA 0.985 5.640 4.470 -0.029 -0.202 0.322 92 S C -0.946 173.430 174.600 -0.373 0.000 1.085 92 S CA -1.010 57.169 58.200 -0.034 0.000 1.096 92 S CB 1.311 64.540 63.200 0.048 0.000 0.988 92 S HN 0.553 9.093 8.310 0.384 0.000 0.466 93 I N 4.997 125.336 120.570 -0.385 0.000 2.769 93 I HA 0.317 4.159 4.170 -0.547 0.000 0.298 93 I C -0.845 175.134 176.117 -0.230 0.000 1.128 93 I CA -0.692 60.319 61.300 -0.482 0.000 1.031 93 I CB 3.660 41.275 38.000 -0.643 0.000 1.235 93 I HN 0.120 8.192 8.210 -0.230 0.000 0.423 94 D N 3.644 123.940 120.400 -0.174 0.000 3.077 94 D HA -0.271 4.316 4.640 -0.087 0.000 0.217 94 D C -0.051 176.192 176.300 -0.094 0.000 1.162 94 D CA 1.308 55.241 54.000 -0.112 0.000 0.943 94 D CB -0.276 40.456 40.800 -0.114 0.000 1.122 94 D HN 0.660 8.924 8.370 -0.177 0.000 0.413 95 G N -6.689 102.055 108.800 -0.093 0.000 2.136 95 G HA2 -0.314 3.617 3.960 -0.049 0.000 0.242 95 G HA3 -0.314 3.615 3.960 -0.053 0.000 0.242 95 G C -1.305 173.555 174.900 -0.066 0.000 0.989 95 G CA 0.075 45.137 45.100 -0.064 0.000 0.682 95 G HN 0.077 8.239 8.290 -0.115 0.058 0.522 96 R N -1.365 119.082 120.500 -0.089 0.000 2.888 96 R HA 0.400 4.702 4.340 -0.063 0.000 0.266 96 R C -1.718 174.546 176.300 -0.061 0.000 1.020 96 R CA -2.218 53.833 56.100 -0.081 0.000 0.963 96 R CB 2.483 32.712 30.300 -0.119 0.000 1.197 96 R HN 0.033 8.061 8.270 -0.114 0.174 0.481 97 V N 2.567 122.461 119.914 -0.033 0.000 2.368 97 V HA 0.230 4.497 4.120 0.020 -0.135 0.266 97 V C 0.001 176.104 176.094 0.015 0.000 1.045 97 V CA 0.151 62.454 62.300 0.005 0.000 0.899 97 V CB -0.262 31.571 31.823 0.017 0.000 1.006 97 V HN 0.231 8.398 8.190 -0.037 0.000 0.470 98 V N 4.118 124.060 119.914 0.048 0.000 3.503 98 V HA 0.400 4.608 4.120 0.051 -0.057 0.294 98 V C -1.579 174.591 176.094 0.126 0.000 1.102 98 V CA -2.713 59.635 62.300 0.081 0.000 0.979 98 V CB 2.807 34.686 31.823 0.093 0.000 1.240 98 V HN 0.783 8.907 8.190 0.064 0.105 0.444 99 E N -4.511 115.779 120.200 0.149 0.000 2.404 99 E HA 0.458 4.880 4.350 0.120 0.000 0.298 99 E C -2.598 174.102 176.600 0.167 0.000 0.908 99 E CA -2.602 53.878 56.400 0.133 0.000 0.808 99 E CB 0.915 30.668 29.700 0.088 0.000 1.380 99 E HN 0.244 8.698 8.360 0.156 0.000 0.392 100 P HA 0.161 4.712 4.420 0.217 0.000 0.276 100 P C -1.410 175.977 177.300 0.146 0.000 1.252 100 P CA -0.795 62.427 63.100 0.204 0.000 0.802 100 P CB 1.223 33.084 31.700 0.269 0.000 1.035 101 K N -1.270 119.238 120.400 0.181 0.000 2.512 101 K HA 0.284 4.652 4.320 0.080 0.000 0.263 101 K C 1.037 177.724 176.600 0.145 0.000 0.966 101 K CA -1.569 54.803 56.287 0.143 0.000 0.851 101 K CB 2.883 35.470 32.500 0.145 0.000 1.395 101 K HN 0.144 8.437 8.250 0.209 0.082 0.440 102 R N 0.620 121.171 120.500 0.084 0.000 2.120 102 R HA -0.266 4.126 4.340 0.087 0.000 0.234 102 R C 1.379 177.763 176.300 0.139 0.000 1.123 102 R CA 3.536 59.687 56.100 0.084 0.000 0.975 102 R CB -0.125 30.195 30.300 0.033 0.000 0.866 102 R HN 0.696 8.992 8.270 0.044 0.000 0.446 103 A N -2.979 119.926 122.820 0.143 0.000 2.097 103 A HA -0.290 4.138 4.320 0.181 0.000 0.229 103 A C -0.276 177.379 177.584 0.118 0.000 0.571 103 A CA 1.309 53.472 52.037 0.210 0.000 1.156 103 A CB -2.102 17.120 19.000 0.371 0.000 1.413 103 A HN 0.093 8.276 8.150 0.083 0.017 0.705 104 V N -0.658 119.322 119.914 0.110 0.000 2.872 104 V HA -0.213 3.972 4.120 0.108 0.000 0.302 104 V C 0.425 176.541 176.094 0.037 0.000 1.166 104 V CA 0.616 62.967 62.300 0.086 0.000 1.298 104 V CB 0.347 32.220 31.823 0.083 0.000 0.894 104 V HN -0.477 7.693 8.190 0.120 0.093 0.509 105 A N 3.403 126.244 122.820 0.035 0.000 1.658 105 A HA -0.309 4.016 4.320 0.010 0.000 0.220 105 A C -1.433 176.132 177.584 -0.031 0.000 1.266 105 A CA 0.905 52.945 52.037 0.005 0.000 0.697 105 A CB -0.694 18.308 19.000 0.003 0.000 1.180 105 A HN 0.110 8.292 8.150 0.053 0.000 0.226 106 R N 2.461 122.937 120.500 -0.040 0.000 2.740 106 R HA 0.226 4.482 4.340 -0.141 0.000 0.282 106 R C -0.476 175.771 176.300 -0.088 0.000 0.969 106 R CA -1.063 54.972 56.100 -0.107 0.000 0.918 106 R CB 1.439 31.652 30.300 -0.145 0.000 1.175 106 R HN -0.220 8.042 8.270 -0.013 0.000 0.464 107 E N 1.811 121.937 120.200 -0.124 0.000 2.694 107 E HA -0.107 4.204 4.350 -0.065 0.000 0.250 107 E C -0.540 176.027 176.600 -0.056 0.000 0.963 107 E CA 1.220 57.568 56.400 -0.087 0.000 0.949 107 E CB 0.475 30.112 29.700 -0.105 0.000 0.911 107 E HN 0.137 8.392 8.360 -0.174 0.000 0.500 108 E N 4.076 124.258 120.200 -0.029 0.000 2.580 108 E HA 0.187 4.537 4.350 0.000 0.000 0.248 108 E C -1.222 175.376 176.600 -0.003 0.000 1.018 108 E CA -0.764 55.632 56.400 -0.006 0.000 0.775 108 E CB 1.042 30.744 29.700 0.003 0.000 1.378 108 E HN 0.175 8.518 8.360 -0.028 0.000 0.401 109 S N 2.317 118.016 115.700 -0.001 0.000 2.558 109 S HA -0.200 4.267 4.470 -0.005 0.000 0.287 109 S C 0.534 175.137 174.600 0.004 0.000 1.321 109 S CA 0.942 59.142 58.200 0.000 0.000 1.048 109 S CB 0.488 63.691 63.200 0.004 0.000 0.844 109 S HN 0.141 8.450 8.310 -0.001 0.000 0.512 110 G N 2.604 111.405 108.800 0.002 0.000 2.815 110 G HA2 0.482 4.445 3.960 0.005 0.000 0.305 110 G HA3 0.482 4.443 3.960 0.002 0.000 0.305 110 G C -2.320 172.582 174.900 0.002 0.000 1.277 110 G CA -0.642 44.460 45.100 0.003 0.000 0.795 110 G HN 0.543 8.833 8.290 -0.000 0.000 0.528 111 S N -2.143 113.558 115.700 0.002 0.000 2.586 111 S HA 0.467 4.937 4.470 0.000 0.000 0.277 111 S C -0.581 174.020 174.600 0.001 0.000 1.131 111 S CA -0.049 58.151 58.200 0.001 0.000 0.848 111 S CB 2.497 65.698 63.200 0.002 0.000 1.091 111 S HN 1.654 9.965 8.310 0.002 0.000 0.453 112 G N 1.300 110.100 108.800 0.000 0.000 3.391 112 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.675 112 G HA3 -0.184 3.776 3.960 0.000 0.000 0.675 112 G C -2.799 172.101 174.900 -0.000 0.000 0.899 112 G CA -0.857 44.243 45.100 0.000 0.000 0.755 112 G HN 0.128 8.418 8.290 0.000 0.000 0.475 113 P HA 0.051 4.470 4.420 -0.001 0.000 0.281 113 P C -0.925 176.375 177.300 -0.001 0.000 1.252 113 P CA -0.549 62.551 63.100 -0.001 0.000 0.778 113 P CB 0.920 32.619 31.700 -0.001 0.000 0.895 114 S N 2.705 118.405 115.700 -0.001 0.000 2.594 114 S HA 0.236 4.706 4.470 -0.001 0.000 0.322 114 S C -0.915 173.685 174.600 -0.001 0.000 1.085 114 S CA -0.245 57.954 58.200 -0.001 0.000 1.116 114 S CB 0.621 63.821 63.200 -0.001 0.000 0.979 114 S HN 0.209 8.518 8.310 -0.001 0.000 0.465 115 S N 3.201 118.900 115.700 -0.001 0.000 2.675 115 S HA 0.086 4.555 4.470 -0.001 0.000 0.297 115 S C -0.327 174.272 174.600 -0.001 0.000 1.035 115 S CA 0.808 59.007 58.200 -0.001 0.000 0.852 115 S CB 0.737 63.937 63.200 -0.001 0.000 1.051 115 S HN 0.073 8.382 8.310 -0.001 0.000 0.451 116 G N 0.000 108.800 108.800 -0.001 0.000 5.446 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 116 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 116 G HN 0.000 8.290 8.290 -0.001 0.000 0.925