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 2dm8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPAT CPIVPGQEMI IEISKGRSGL GLSIVGGKDT PLNAIVIHEV DATA SEQUENCE YEEGAAARDG RLWAGDQILE VNGVDLRNSS HEEAITALRQ TPQKVRLVVY DATA SEQUENCE RDEAHYRDEE 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -0.349 115.348 115.700 -0.004 0.000 2.412 2 S HA 0.087 4.554 4.470 -0.004 0.000 0.223 2 S C 0.393 174.990 174.600 -0.005 0.000 1.048 2 S CA -0.077 58.120 58.200 -0.005 0.000 0.954 2 S CB 0.158 63.354 63.200 -0.006 0.000 0.840 2 S HN 0.220 8.528 8.310 -0.004 0.000 0.503 3 S N 0.382 116.079 115.700 -0.005 0.000 2.536 3 S HA 0.256 4.723 4.470 -0.005 0.000 0.287 3 S C 0.188 174.786 174.600 -0.004 0.000 1.101 3 S CA -0.665 57.532 58.200 -0.005 0.000 0.950 3 S CB 1.945 65.141 63.200 -0.006 0.000 1.056 3 S HN -0.590 7.717 8.310 -0.005 0.000 0.481 4 G N 1.982 110.780 108.800 -0.004 0.000 2.615 4 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.213 4 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.213 4 G C 0.322 175.220 174.900 -0.004 0.000 1.215 4 G CA 0.035 45.133 45.100 -0.003 0.000 0.843 4 G HN 0.397 8.685 8.290 -0.004 0.000 0.571 5 S N 1.115 116.813 115.700 -0.003 0.000 2.433 5 S HA 0.251 4.718 4.470 -0.004 0.000 0.310 5 S C -0.993 173.604 174.600 -0.004 0.000 1.097 5 S CA -0.417 57.781 58.200 -0.004 0.000 1.103 5 S CB 0.802 64.000 63.200 -0.003 0.000 0.992 5 S HN -0.285 8.023 8.310 -0.003 0.000 0.469 6 S N 4.440 120.137 115.700 -0.005 0.000 2.532 6 S HA 0.276 4.742 4.470 -0.006 0.000 0.299 6 S C -0.512 174.084 174.600 -0.007 0.000 1.105 6 S CA -0.090 58.106 58.200 -0.007 0.000 1.018 6 S CB 1.707 64.902 63.200 -0.009 0.000 1.021 6 S HN 0.194 8.500 8.310 -0.005 0.000 0.483 7 G N 3.000 111.795 108.800 -0.007 0.000 2.448 7 G HA2 0.394 4.350 3.960 -0.007 0.000 0.324 7 G HA3 0.394 4.351 3.960 -0.005 0.000 0.324 7 G C -1.784 173.109 174.900 -0.010 0.000 1.203 7 G CA -2.081 43.015 45.100 -0.007 0.000 0.954 7 G HN 0.096 8.382 8.290 -0.007 0.000 0.480 8 P HA 0.024 4.484 4.420 -0.022 -0.053 0.226 8 P C -0.878 176.413 177.300 -0.015 0.000 1.153 8 P CA 0.397 63.486 63.100 -0.017 0.000 0.777 8 P CB 0.833 32.524 31.700 -0.016 0.000 0.794 9 A N -0.729 122.086 122.820 -0.008 0.000 2.252 9 A HA 0.141 4.460 4.320 -0.002 0.000 0.305 9 A C -0.516 177.069 177.584 0.002 0.000 1.097 9 A CA -0.702 51.334 52.037 -0.002 0.000 0.849 9 A CB 0.944 19.945 19.000 0.002 0.000 1.142 9 A HN -0.659 7.431 8.150 -0.006 0.056 0.499 10 T N -6.550 108.010 114.554 0.010 0.000 3.760 10 T HA -0.448 3.917 4.350 0.024 0.000 0.366 10 T C -0.737 173.970 174.700 0.012 0.000 0.761 10 T CA 1.033 63.142 62.100 0.015 0.000 1.887 10 T CB -2.194 66.682 68.868 0.013 0.000 1.811 10 T HN 0.120 8.368 8.240 0.013 0.000 0.749 11 C N 0.225 119.529 119.300 0.007 0.000 2.698 11 C HA 0.324 4.786 4.460 0.004 0.000 0.309 11 C C -2.233 172.752 174.990 -0.008 0.000 1.186 11 C CA -3.678 55.339 59.018 -0.002 0.000 1.474 11 C CB 2.993 30.725 27.740 -0.014 0.000 2.020 11 C HN -0.322 7.897 8.230 0.006 0.014 0.474 12 P HA 0.197 4.624 4.420 0.011 0.000 0.275 12 P C -1.672 175.574 177.300 -0.089 0.000 1.270 12 P CA -0.719 62.370 63.100 -0.017 0.000 0.791 12 P CB 0.788 32.494 31.700 0.009 0.000 1.089 13 I N 0.088 120.559 120.570 -0.165 0.000 2.339 13 I HA 0.030 4.091 4.170 -0.181 0.000 0.290 13 I C -0.581 175.426 176.117 -0.184 0.000 0.994 13 I CA -0.633 60.531 61.300 -0.227 0.000 1.191 13 I CB 0.960 38.717 38.000 -0.404 0.000 1.343 13 I HN -0.186 7.925 8.210 -0.165 0.000 0.458 14 V N 7.286 127.108 119.914 -0.152 0.000 2.546 14 V HA 0.289 4.339 4.120 -0.116 0.000 0.284 14 V C -1.287 174.691 176.094 -0.194 0.000 1.050 14 V CA -3.901 58.317 62.300 -0.137 0.000 0.981 14 V CB -0.342 31.420 31.823 -0.102 0.000 0.990 14 V HN 0.267 8.372 8.190 -0.141 0.000 0.474 15 P HA -0.095 4.133 4.420 -0.321 0.000 0.274 15 P C 0.075 177.189 177.300 -0.310 0.000 1.260 15 P CA -0.279 62.674 63.100 -0.245 0.000 0.793 15 P CB 0.483 32.110 31.700 -0.122 0.000 1.048 16 G N -1.366 107.154 108.800 -0.466 0.000 2.439 16 G HA2 -0.481 3.198 3.960 -0.468 0.000 0.305 16 G HA3 -0.481 3.405 3.960 -0.122 0.000 0.305 16 G C -1.238 173.527 174.900 -0.225 0.000 0.966 16 G CA 0.988 45.876 45.100 -0.352 0.000 0.890 16 G HN 0.229 8.101 8.290 -0.513 0.111 0.513 17 Q N -2.034 117.549 119.800 -0.362 0.000 2.275 17 Q HA 0.077 4.421 4.340 0.007 0.000 0.258 17 Q C -1.420 174.536 176.000 -0.074 0.000 0.960 17 Q CA -1.588 54.146 55.803 -0.114 0.000 0.801 17 Q CB 3.308 31.989 28.738 -0.095 0.000 1.302 17 Q HN -0.665 7.189 8.270 -0.626 0.040 0.433 18 E N 5.289 125.551 120.200 0.104 0.000 1.881 18 E HA -0.149 4.459 4.350 0.174 -0.153 0.264 18 E C -0.652 175.964 176.600 0.028 0.000 1.243 18 E CA 0.354 56.830 56.400 0.127 0.000 0.965 18 E CB -0.704 29.082 29.700 0.144 0.000 1.055 18 E HN 0.213 8.660 8.360 0.144 0.000 0.412 19 M N 2.200 121.790 119.600 -0.017 0.000 2.444 19 M HA 0.289 4.753 4.480 -0.026 0.000 0.319 19 M C -1.553 174.728 176.300 -0.032 0.000 1.183 19 M CA -0.997 54.280 55.300 -0.037 0.000 1.032 19 M CB 1.892 34.449 32.600 -0.073 0.000 1.569 19 M HN -0.453 7.816 8.290 -0.035 0.000 0.468 20 I N -0.599 119.953 120.570 -0.031 0.000 2.562 20 I HA 0.696 5.029 4.170 -0.026 -0.179 0.301 20 I C -0.741 175.354 176.117 -0.036 0.000 1.003 20 I CA -1.654 59.629 61.300 -0.028 0.000 1.127 20 I CB 2.341 40.331 38.000 -0.017 0.000 1.304 20 I HN -0.013 8.179 8.210 -0.031 0.000 0.446 21 I N -2.928 117.621 120.570 -0.035 0.000 2.533 21 I HA 0.624 4.981 4.170 -0.033 -0.207 0.290 21 I C -1.747 174.357 176.117 -0.022 0.000 1.056 21 I CA -2.341 58.938 61.300 -0.035 0.000 1.057 21 I CB 3.541 41.510 38.000 -0.052 0.000 1.240 21 I HN 0.738 8.929 8.210 -0.031 0.000 0.423 22 E N 6.380 126.571 120.200 -0.014 0.000 2.145 22 E HA 0.508 5.045 4.350 -0.010 -0.193 0.270 22 E C -1.192 175.406 176.600 -0.003 0.000 0.906 22 E CA -1.669 54.727 56.400 -0.008 0.000 0.761 22 E CB 2.254 31.950 29.700 -0.006 0.000 1.116 22 E HN 0.030 8.382 8.360 -0.014 0.000 0.408 23 I N 5.860 126.430 120.570 -0.001 0.000 2.465 23 I HA 0.234 4.409 4.170 0.008 0.000 0.291 23 I C -1.432 174.688 176.117 0.004 0.000 1.014 23 I CA -1.013 60.290 61.300 0.004 0.000 1.093 23 I CB 3.981 41.985 38.000 0.006 0.000 1.267 23 I HN 0.933 9.032 8.210 -0.004 0.109 0.431 24 S N 5.453 121.157 115.700 0.008 0.000 2.489 24 S HA 0.237 4.923 4.470 0.005 -0.213 0.277 24 S C 0.508 175.114 174.600 0.009 0.000 1.230 24 S CA -0.551 57.653 58.200 0.007 0.000 1.053 24 S CB 0.716 63.921 63.200 0.008 0.000 0.955 24 S HN 0.437 8.753 8.310 0.010 0.000 0.488 25 K N 6.622 127.026 120.400 0.007 0.000 2.365 25 K HA -0.214 4.113 4.320 0.010 0.000 0.199 25 K C 0.987 177.594 176.600 0.011 0.000 1.045 25 K CA 1.371 57.664 56.287 0.009 0.000 0.962 25 K CB 0.286 32.790 32.500 0.007 0.000 0.759 25 K HN 0.720 8.858 8.250 0.005 0.116 0.469 26 G N -1.046 107.760 108.800 0.010 0.000 4.011 26 G HA2 -0.463 3.503 3.960 0.009 0.000 0.348 26 G HA3 -0.463 3.504 3.960 0.012 0.000 0.348 26 G C 0.474 175.380 174.900 0.010 0.000 1.310 26 G CA 2.088 47.194 45.100 0.010 0.000 1.056 26 G HN -0.551 7.690 8.290 0.009 0.053 0.728 27 R N 1.189 121.696 120.500 0.012 0.000 2.502 27 R HA 0.224 4.570 4.340 0.009 0.000 0.174 27 R C 0.366 176.674 176.300 0.013 0.000 1.201 27 R CA -0.349 55.758 56.100 0.011 0.000 1.151 27 R CB 1.311 31.617 30.300 0.011 0.000 1.202 27 R HN 0.228 8.498 8.270 0.014 0.008 0.509 28 S N 0.633 116.343 115.700 0.016 0.000 2.603 28 S HA 0.069 4.550 4.470 0.017 0.000 0.268 28 S C 0.450 175.062 174.600 0.020 0.000 1.317 28 S CA -0.127 58.085 58.200 0.020 0.000 1.012 28 S CB 1.034 64.248 63.200 0.025 0.000 0.926 28 S HN -0.300 8.020 8.310 0.017 0.000 0.539 29 G N 0.992 109.805 108.800 0.022 0.000 2.712 29 G HA2 0.055 4.023 3.960 0.013 0.000 0.258 29 G HA3 0.055 4.027 3.960 0.019 0.000 0.258 29 G C -0.981 173.932 174.900 0.022 0.000 1.241 29 G CA -1.004 44.108 45.100 0.019 0.000 0.923 29 G HN -0.051 8.253 8.290 0.023 0.000 0.548 30 L N -1.473 119.757 121.223 0.011 0.000 2.474 30 L HA -0.105 4.240 4.340 0.009 0.000 0.259 30 L C 0.647 177.524 176.870 0.010 0.000 1.232 30 L CA 1.046 55.887 54.840 0.002 0.000 0.821 30 L CB 0.266 42.313 42.059 -0.020 0.000 1.108 30 L HN 0.265 8.498 8.230 0.005 0.000 0.495 31 G N -0.404 108.390 108.800 -0.011 0.000 4.566 31 G HA2 0.217 4.222 3.960 0.074 0.000 0.307 31 G HA3 0.217 4.251 3.960 0.124 0.000 0.307 31 G C -2.082 172.625 174.900 -0.322 0.000 1.383 31 G CA -0.079 45.021 45.100 0.001 0.000 0.910 31 G HN 0.148 8.425 8.290 -0.021 0.000 0.538 32 L N -3.523 117.399 121.223 -0.502 0.000 2.357 32 L HA 0.841 4.761 4.340 -0.849 -0.090 0.244 32 L C -2.480 174.022 176.870 -0.612 0.000 1.115 32 L CA -2.156 52.313 54.840 -0.618 0.000 0.919 32 L CB 2.737 44.650 42.059 -0.244 0.000 1.532 32 L HN -0.709 7.327 8.230 -0.324 0.000 0.416 33 S N -0.688 114.797 115.700 -0.358 0.000 2.556 33 S HA 0.386 4.778 4.470 -0.129 0.000 0.271 33 S C -2.100 172.497 174.600 -0.006 0.000 1.135 33 S CA -1.509 56.604 58.200 -0.146 0.000 0.858 33 S CB 1.954 65.111 63.200 -0.070 0.000 1.114 33 S HN 0.161 8.308 8.310 -0.271 0.000 0.468 34 I N -2.154 118.446 120.570 0.049 0.000 3.108 34 I HA 1.091 5.510 4.170 0.097 -0.190 0.312 34 I C -2.136 174.120 176.117 0.232 0.000 1.095 34 I CA -2.486 58.875 61.300 0.101 0.000 1.000 34 I CB 4.307 42.328 38.000 0.036 0.000 1.229 34 I HN -0.006 8.228 8.210 0.040 0.000 0.454 35 V N -4.753 115.295 119.914 0.223 0.000 3.000 35 V HA 0.467 4.781 4.120 0.323 0.000 0.300 35 V C -1.301 174.887 176.094 0.157 0.000 1.251 35 V CA -2.012 60.425 62.300 0.228 0.000 0.972 35 V CB 2.785 34.715 31.823 0.178 0.000 1.065 35 V HN 0.424 8.709 8.190 0.157 0.000 0.431 36 G N 4.025 112.894 108.800 0.115 0.000 2.545 36 G HA2 -0.317 3.653 3.960 0.017 0.000 0.211 36 G HA3 -0.317 3.684 3.960 0.069 0.000 0.211 36 G C -0.974 173.998 174.900 0.120 0.000 1.167 36 G CA -0.411 44.733 45.100 0.073 0.000 1.151 36 G HN -0.110 8.191 8.290 0.018 0.000 0.581 37 G N 1.431 110.284 108.800 0.087 0.000 2.520 37 G HA2 -0.412 3.582 3.960 0.057 0.000 0.248 37 G HA3 -0.412 3.620 3.960 0.119 0.000 0.248 37 G C -0.950 173.981 174.900 0.052 0.000 1.161 37 G CA -0.267 44.881 45.100 0.080 0.000 0.946 37 G HN -0.288 8.040 8.290 0.063 0.000 0.565 38 K N 2.944 123.378 120.400 0.057 0.000 2.127 38 K HA -0.010 4.324 4.320 0.024 0.000 0.240 38 K C 0.350 176.967 176.600 0.028 0.000 1.024 38 K CA -0.255 56.054 56.287 0.035 0.000 0.918 38 K CB 0.224 32.744 32.500 0.033 0.000 1.108 38 K HN -0.045 8.342 8.250 0.079 -0.090 0.485 39 D N -2.844 117.565 120.400 0.016 0.000 2.839 39 D HA -0.279 4.364 4.640 0.005 0.000 0.229 39 D C -1.006 175.294 176.300 -0.001 0.000 1.170 39 D CA 1.781 55.785 54.000 0.008 0.000 0.698 39 D CB -1.176 39.630 40.800 0.010 0.000 1.067 39 D HN 0.434 8.812 8.370 0.014 0.000 0.422 40 T N -4.219 110.335 114.554 0.001 0.000 2.924 40 T HA 0.360 4.698 4.350 -0.019 0.000 0.291 40 T C -1.604 173.093 174.700 -0.005 0.000 1.045 40 T CA -3.525 58.570 62.100 -0.009 0.000 1.015 40 T CB 1.259 70.122 68.868 -0.008 0.000 1.103 40 T HN -0.696 7.497 8.240 0.008 0.051 0.496 41 P HA 0.071 4.487 4.420 -0.006 0.000 0.239 41 P C -1.407 175.891 177.300 -0.003 0.000 1.184 41 P CA 0.779 63.875 63.100 -0.006 0.000 0.760 41 P CB 0.200 31.895 31.700 -0.008 0.000 0.884 42 L N -6.583 114.640 121.223 0.000 0.000 2.491 42 L HA 0.353 4.693 4.340 -0.000 0.000 0.267 42 L C -1.314 175.561 176.870 0.008 0.000 0.971 42 L CA -0.929 53.913 54.840 0.003 0.000 0.857 42 L CB 2.361 44.424 42.059 0.007 0.000 1.226 42 L HN -0.845 7.275 8.230 0.001 0.111 0.408 43 N N 1.799 120.500 118.700 0.001 0.000 2.421 43 N HA -0.016 4.918 4.740 0.008 -0.189 0.201 43 N C -1.055 174.454 175.510 -0.002 0.000 1.198 43 N CA -0.130 52.920 53.050 0.001 0.000 0.838 43 N CB 0.056 38.538 38.487 -0.008 0.000 1.011 43 N HN 0.497 8.875 8.380 -0.004 0.000 0.463 44 A N -2.550 120.272 122.820 0.003 0.000 2.335 44 A HA 0.143 4.459 4.320 -0.006 0.000 0.304 44 A C -1.294 176.302 177.584 0.020 0.000 1.118 44 A CA -1.575 50.462 52.037 0.001 0.000 0.757 44 A CB 2.192 21.186 19.000 -0.011 0.000 1.188 44 A HN -0.702 7.327 8.150 0.007 0.124 0.460 45 I N 3.480 124.064 120.570 0.024 0.000 2.662 45 I HA -0.160 4.045 4.170 0.059 0.000 0.285 45 I C -0.781 175.359 176.117 0.039 0.000 1.161 45 I CA -0.604 60.719 61.300 0.039 0.000 1.415 45 I CB -1.178 36.837 38.000 0.026 0.000 1.385 45 I HN 0.285 8.503 8.210 0.013 0.000 0.552 46 V N 7.324 127.270 119.914 0.053 0.000 2.715 46 V HA 0.771 5.154 4.120 0.042 -0.238 0.310 46 V C -0.416 175.716 176.094 0.064 0.000 1.054 46 V CA -2.586 59.744 62.300 0.049 0.000 0.928 46 V CB 3.222 35.067 31.823 0.037 0.000 1.007 46 V HN 0.082 8.314 8.190 0.070 0.000 0.437 47 I N 4.298 124.904 120.570 0.058 0.000 2.281 47 I HA 0.165 4.566 4.170 0.069 -0.189 0.293 47 I C 0.478 176.663 176.117 0.112 0.000 1.085 47 I CA -0.742 60.600 61.300 0.071 0.000 1.257 47 I CB -1.121 36.910 38.000 0.051 0.000 1.430 47 I HN -0.107 8.133 8.210 0.050 0.000 0.489 48 H N 9.840 128.935 119.070 0.042 0.000 2.267 48 H HA -0.302 4.289 4.556 0.058 0.000 0.297 48 H C -0.418 174.950 175.328 0.065 0.000 1.080 48 H CA 2.355 58.438 56.048 0.058 0.000 1.278 48 H CB 0.710 30.514 29.762 0.070 0.000 1.365 48 H HN 0.364 8.776 8.280 0.219 0.000 0.489 49 E N -4.982 115.382 120.200 0.273 0.000 2.390 49 E HA 0.140 4.612 4.350 0.203 0.000 0.277 49 E C -2.654 173.960 176.600 0.023 0.000 0.939 49 E CA -1.033 55.488 56.400 0.202 0.000 0.769 49 E CB 3.420 33.297 29.700 0.295 0.000 1.251 49 E HN -0.592 7.887 8.360 0.199 0.000 0.450 50 V N 3.804 123.754 119.914 0.060 0.000 2.276 50 V HA 0.205 4.200 4.120 -0.207 0.000 0.268 50 V C -1.039 175.113 176.094 0.097 0.000 1.032 50 V CA -2.454 59.831 62.300 -0.026 0.000 0.810 50 V CB -0.686 31.162 31.823 0.042 0.000 1.060 50 V HN 0.264 8.533 8.190 0.132 0.000 0.446 51 Y N 4.734 125.059 120.300 0.042 0.000 2.887 51 Y HA -0.304 4.262 4.550 0.027 0.000 0.350 51 Y C 1.283 177.201 175.900 0.029 0.000 1.294 51 Y CA -0.908 57.210 58.100 0.029 0.000 1.622 51 Y CB -0.220 38.252 38.460 0.019 0.000 1.201 51 Y HN -0.065 7.900 8.280 -0.526 0.000 0.546 52 E N 2.300 122.607 120.200 0.178 0.000 2.333 52 E HA -0.366 4.039 4.350 0.092 0.000 0.198 52 E C 0.562 177.217 176.600 0.092 0.000 1.007 52 E CA 1.824 58.286 56.400 0.104 0.000 0.845 52 E CB -0.499 29.243 29.700 0.070 0.000 0.766 52 E HN 0.327 8.794 8.360 0.177 0.000 0.507 53 E N -1.176 119.094 120.200 0.115 0.000 2.320 53 E HA 0.060 4.447 4.350 0.062 0.000 0.234 53 E C -0.998 175.662 176.600 0.100 0.000 1.290 53 E CA -1.063 55.389 56.400 0.086 0.000 1.545 53 E CB -1.717 28.021 29.700 0.063 0.000 1.379 53 E HN 0.062 8.454 8.360 0.157 0.063 0.437 54 G N -3.102 105.754 108.800 0.092 0.000 2.695 54 G HA2 0.331 4.332 3.960 0.068 0.000 0.290 54 G HA3 0.331 4.422 3.960 0.079 -0.084 0.290 54 G C -1.211 173.718 174.900 0.048 0.000 1.410 54 G CA -0.743 44.400 45.100 0.073 0.000 0.844 54 G HN -0.849 7.392 8.290 0.087 0.101 0.478 55 A N 0.150 122.991 122.820 0.034 0.000 1.877 55 A HA -0.329 4.008 4.320 0.028 0.000 0.216 55 A C 1.884 179.485 177.584 0.027 0.000 1.186 55 A CA 3.438 55.491 52.037 0.027 0.000 0.620 55 A CB -0.059 18.953 19.000 0.019 0.000 0.822 55 A HN 0.104 8.274 8.150 0.033 0.000 0.443 56 A N -1.859 120.973 122.820 0.020 0.000 1.927 56 A HA -0.424 3.908 4.320 0.020 0.000 0.220 56 A C 1.845 179.457 177.584 0.046 0.000 1.185 56 A CA 3.114 55.164 52.037 0.022 0.000 0.639 56 A CB -0.871 18.128 19.000 -0.002 0.000 0.820 56 A HN 0.239 8.396 8.150 0.012 0.000 0.451 57 A N -3.894 118.956 122.820 0.051 0.000 1.930 57 A HA -0.201 4.168 4.320 0.081 0.000 0.215 57 A C 1.313 178.932 177.584 0.058 0.000 1.176 57 A CA 1.898 53.974 52.037 0.065 0.000 0.632 57 A CB -0.588 18.453 19.000 0.068 0.000 0.819 57 A HN -0.662 7.504 8.150 0.044 0.010 0.445 58 R N -3.816 116.712 120.500 0.047 0.000 2.211 58 R HA -0.290 4.072 4.340 0.037 0.000 0.240 58 R C 1.210 177.536 176.300 0.042 0.000 1.144 58 R CA 2.198 58.322 56.100 0.039 0.000 0.992 58 R CB -0.407 29.913 30.300 0.032 0.000 0.869 58 R HN -0.418 7.788 8.270 0.045 0.091 0.462 59 D N -3.642 116.789 120.400 0.052 0.000 2.320 59 D HA 0.006 4.675 4.640 0.048 0.000 0.228 59 D C -0.034 176.319 176.300 0.088 0.000 0.978 59 D CA 0.734 54.769 54.000 0.059 0.000 0.905 59 D CB 2.485 43.316 40.800 0.052 0.000 1.051 59 D HN -0.768 7.579 8.370 0.053 0.056 0.471 60 G N -1.862 107.011 108.800 0.123 0.000 2.130 60 G HA2 -0.368 3.703 3.960 0.184 0.000 0.216 60 G HA3 -0.368 3.678 3.960 0.143 0.000 0.216 60 G C 0.981 176.101 174.900 0.367 0.000 0.999 60 G CA 0.582 45.797 45.100 0.191 0.000 0.686 60 G HN -0.509 7.848 8.290 0.111 0.000 0.515 61 R N -1.002 119.647 120.500 0.249 0.000 2.123 61 R HA 0.104 4.578 4.340 0.223 0.000 0.209 61 R C -0.237 176.019 176.300 -0.074 0.000 1.078 61 R CA 0.366 56.547 56.100 0.135 0.000 1.028 61 R CB 0.800 31.110 30.300 0.015 0.000 0.939 61 R HN -0.170 8.197 8.270 0.162 0.000 0.463 62 L N -0.325 120.932 121.223 0.056 0.000 2.278 62 L HA -0.070 4.160 4.340 -0.183 0.000 0.287 62 L C -0.881 176.170 176.870 0.301 0.000 1.072 62 L CA -0.533 54.313 54.840 0.011 0.000 0.819 62 L CB 0.127 42.199 42.059 0.022 0.000 1.176 62 L HN -0.205 8.091 8.230 0.109 0.000 0.435 63 W N 3.745 125.050 121.300 0.009 0.000 2.520 63 W HA 0.189 4.859 4.660 0.016 0.000 0.323 63 W C -0.940 175.591 176.519 0.019 0.000 1.062 63 W CA -2.817 54.537 57.345 0.015 0.000 1.215 63 W CB 0.735 30.203 29.460 0.014 0.000 1.340 63 W HN -0.462 7.807 8.180 -0.113 -0.157 0.516 64 A N 0.707 123.674 122.820 0.246 0.000 2.566 64 A HA -0.340 4.163 4.320 0.131 -0.105 0.245 64 A C 0.873 178.541 177.584 0.141 0.000 1.056 64 A CA 1.404 53.535 52.037 0.156 0.000 0.757 64 A CB -0.250 18.829 19.000 0.132 0.000 0.979 64 A HN 0.314 8.606 8.150 0.237 0.000 0.508 65 G N 4.737 113.594 108.800 0.096 0.000 2.154 65 G HA2 -0.345 3.642 3.960 0.044 0.000 0.186 65 G HA3 -0.345 3.667 3.960 0.087 0.000 0.186 65 G C -0.815 174.129 174.900 0.073 0.000 1.000 65 G CA -0.483 44.662 45.100 0.075 0.000 0.664 65 G HN 0.394 8.735 8.290 0.085 0.000 0.513 66 D N -0.158 120.280 120.400 0.064 0.000 2.348 66 D HA 0.180 4.841 4.640 0.036 0.000 0.249 66 D C -1.608 174.717 176.300 0.041 0.000 1.110 66 D CA -0.184 53.837 54.000 0.035 0.000 0.967 66 D CB 1.586 42.380 40.800 -0.009 0.000 1.139 66 D HN -0.624 7.788 8.370 0.071 0.000 0.466 67 Q N -0.393 119.437 119.800 0.050 0.000 2.363 67 Q HA 0.703 5.281 4.340 0.041 -0.213 0.265 67 Q C -0.293 175.735 176.000 0.048 0.000 1.032 67 Q CA -0.997 54.839 55.803 0.055 0.000 0.746 67 Q CB 2.135 30.919 28.738 0.076 0.000 1.237 67 Q HN 0.030 8.332 8.270 0.053 0.000 0.475 68 I N 2.953 123.538 120.570 0.026 0.000 2.662 68 I HA -0.010 4.323 4.170 0.018 -0.152 0.291 68 I C -0.558 175.564 176.117 0.008 0.000 1.046 68 I CA 0.687 61.996 61.300 0.015 0.000 1.361 68 I CB 0.860 38.862 38.000 0.004 0.000 1.429 68 I HN 0.768 8.993 8.210 0.024 0.000 0.558 69 L N 0.372 121.598 121.223 0.005 0.000 2.766 69 L HA 0.311 4.642 4.340 -0.016 0.000 0.241 69 L C -0.675 176.190 176.870 -0.009 0.000 1.080 69 L CA 0.118 54.953 54.840 -0.009 0.000 0.909 69 L CB 1.647 43.698 42.059 -0.012 0.000 1.277 69 L HN 0.214 8.449 8.230 0.009 0.000 0.510 70 E N -3.331 116.866 120.200 -0.005 0.000 2.407 70 E HA 0.405 4.879 4.350 -0.009 -0.130 0.279 70 E C -2.500 174.095 176.600 -0.009 0.000 1.012 70 E CA -1.004 55.391 56.400 -0.008 0.000 0.800 70 E CB 4.470 34.166 29.700 -0.007 0.000 1.276 70 E HN -0.766 7.593 8.360 -0.002 0.000 0.452 71 V N 1.565 121.472 119.914 -0.011 0.000 2.851 71 V HA 0.273 4.512 4.120 -0.013 -0.127 0.307 71 V C -1.459 174.628 176.094 -0.012 0.000 1.129 71 V CA -2.111 60.181 62.300 -0.013 0.000 0.932 71 V CB 3.003 34.816 31.823 -0.017 0.000 1.024 71 V HN 0.028 8.211 8.190 -0.011 0.000 0.426 72 N N 7.802 126.495 118.700 -0.011 0.000 2.701 72 N HA -0.355 4.379 4.740 -0.009 0.000 0.250 72 N C -0.093 175.412 175.510 -0.009 0.000 1.046 72 N CA 1.612 54.656 53.050 -0.010 0.000 0.733 72 N CB -0.239 38.242 38.487 -0.010 0.000 0.973 72 N HN 1.023 9.395 8.380 -0.012 0.000 0.541 73 G N -4.411 104.384 108.800 -0.008 0.000 2.256 73 G HA2 -0.430 3.693 3.960 -0.007 0.000 0.272 73 G HA3 -0.430 3.526 3.960 -0.007 0.000 0.272 73 G C -1.667 173.228 174.900 -0.008 0.000 1.076 73 G CA 0.091 45.187 45.100 -0.007 0.000 0.882 73 G HN 0.304 8.566 8.290 -0.009 0.023 0.497 74 V N -0.671 119.238 119.914 -0.009 0.000 2.509 74 V HA 0.041 4.156 4.120 -0.009 0.000 0.289 74 V C -1.306 174.782 176.094 -0.010 0.000 1.026 74 V CA -1.325 60.969 62.300 -0.009 0.000 0.872 74 V CB 2.554 34.371 31.823 -0.011 0.000 1.017 74 V HN -0.521 7.646 8.190 -0.009 0.017 0.436 75 D N 6.844 127.238 120.400 -0.009 0.000 2.583 75 D HA -0.252 4.381 4.640 -0.011 0.000 0.232 75 D C 0.073 176.367 176.300 -0.010 0.000 1.128 75 D CA 1.480 55.474 54.000 -0.010 0.000 0.859 75 D CB 0.554 41.348 40.800 -0.010 0.000 1.169 75 D HN 0.416 8.780 8.370 -0.009 0.000 0.481 76 L N 4.266 125.483 121.223 -0.010 0.000 2.717 76 L HA 0.211 4.547 4.340 -0.007 0.000 0.239 76 L C 1.138 178.006 176.870 -0.005 0.000 1.086 76 L CA 0.143 54.979 54.840 -0.007 0.000 0.897 76 L CB 0.565 42.620 42.059 -0.008 0.000 1.214 76 L HN -0.268 7.955 8.230 -0.011 0.000 0.508 77 R N -2.859 117.635 120.500 -0.010 0.000 2.276 77 R HA -0.314 4.117 4.340 -0.012 -0.098 0.243 77 R C 0.582 176.877 176.300 -0.008 0.000 1.161 77 R CA 2.690 58.781 56.100 -0.014 0.000 1.007 77 R CB -0.232 30.052 30.300 -0.026 0.000 0.867 77 R HN -0.799 7.463 8.270 -0.013 0.000 0.472 78 N N -4.003 114.694 118.700 -0.005 0.000 2.503 78 N HA 0.002 4.741 4.740 -0.001 0.000 0.210 78 N C -0.489 175.023 175.510 0.005 0.000 1.077 78 N CA 0.193 53.243 53.050 -0.001 0.000 0.855 78 N CB 2.015 40.499 38.487 -0.004 0.000 1.323 78 N HN -0.597 7.832 8.380 -0.006 -0.053 0.452 79 S N 0.977 116.679 115.700 0.003 0.000 2.553 79 S HA -0.194 4.279 4.470 0.004 0.000 0.293 79 S C -0.778 173.832 174.600 0.016 0.000 1.296 79 S CA 1.768 59.970 58.200 0.004 0.000 1.046 79 S CB 0.619 63.817 63.200 -0.004 0.000 0.810 79 S HN -0.094 8.155 8.310 -0.001 0.060 0.505 80 S N 1.873 117.585 115.700 0.021 0.000 2.614 80 S HA -0.056 4.540 4.470 0.055 -0.093 0.265 80 S C 1.324 175.963 174.600 0.065 0.000 1.303 80 S CA -0.249 57.980 58.200 0.048 0.000 1.000 80 S CB 0.931 64.158 63.200 0.045 0.000 0.935 80 S HN -0.180 8.138 8.310 0.013 0.000 0.551 81 H N 4.972 124.047 119.070 0.007 0.000 2.267 81 H HA -0.393 4.169 4.556 0.011 0.000 0.291 81 H C 1.850 177.183 175.328 0.010 0.000 1.094 81 H CA 4.426 60.480 56.048 0.011 0.000 1.227 81 H CB 0.125 29.896 29.762 0.015 0.000 1.351 81 H HN 0.780 9.173 8.280 0.190 0.000 0.483 82 E N -2.559 117.609 120.200 -0.053 0.000 2.038 82 E HA -0.340 3.882 4.350 -0.212 0.000 0.195 82 E C 2.489 179.030 176.600 -0.098 0.000 1.000 82 E CA 3.511 59.846 56.400 -0.108 0.000 0.803 82 E CB -0.687 29.012 29.700 -0.002 0.000 0.750 82 E HN 0.242 8.669 8.360 0.113 0.000 0.448 83 E N -1.198 118.975 120.200 -0.046 0.000 2.086 83 E HA -0.310 4.022 4.350 -0.031 0.000 0.200 83 E C 2.200 178.768 176.600 -0.054 0.000 1.012 83 E CA 2.853 59.231 56.400 -0.036 0.000 0.812 83 E CB -0.559 29.132 29.700 -0.015 0.000 0.743 83 E HN 0.146 8.496 8.360 -0.017 0.000 0.453 84 A N -2.402 120.376 122.820 -0.070 0.000 1.978 84 A HA -0.287 4.005 4.320 -0.047 0.000 0.220 84 A C 1.809 179.335 177.584 -0.097 0.000 1.170 84 A CA 2.956 54.949 52.037 -0.073 0.000 0.636 84 A CB -0.582 18.379 19.000 -0.065 0.000 0.810 84 A HN 0.256 8.365 8.150 -0.066 0.001 0.448 85 I N -2.653 117.829 120.570 -0.146 0.000 2.163 85 I HA -0.383 3.712 4.170 -0.125 0.000 0.240 85 I C 2.655 178.727 176.117 -0.075 0.000 1.081 85 I CA 2.526 63.747 61.300 -0.132 0.000 1.353 85 I CB -1.016 36.882 38.000 -0.170 0.000 1.054 85 I HN -0.128 7.822 8.210 -0.182 0.151 0.407 86 T N 3.155 117.672 114.554 -0.062 0.000 2.759 86 T HA -0.415 3.915 4.350 -0.033 0.000 0.269 86 T C 1.435 176.116 174.700 -0.032 0.000 1.042 86 T CA 5.203 67.280 62.100 -0.038 0.000 1.140 86 T CB -0.310 68.540 68.868 -0.029 0.000 0.864 86 T HN -0.237 7.960 8.240 -0.071 0.000 0.455 87 A N -0.350 122.449 122.820 -0.035 0.000 2.076 87 A HA -0.170 4.137 4.320 -0.022 0.000 0.220 87 A C 0.738 178.306 177.584 -0.027 0.000 1.160 87 A CA 2.374 54.395 52.037 -0.027 0.000 0.653 87 A CB -0.602 18.382 19.000 -0.027 0.000 0.801 87 A HN -0.283 7.832 8.150 -0.042 0.010 0.455 88 L N -4.498 116.705 121.223 -0.033 0.000 2.354 88 L HA 0.000 4.324 4.340 -0.027 0.000 0.212 88 L C 1.617 178.473 176.870 -0.024 0.000 1.091 88 L CA 1.378 56.199 54.840 -0.031 0.000 0.828 88 L CB 0.527 42.562 42.059 -0.041 0.000 0.973 88 L HN -0.524 7.499 8.230 -0.041 0.183 0.461 89 R N -3.167 117.319 120.500 -0.023 0.000 2.300 89 R HA -0.089 4.244 4.340 -0.012 0.000 0.199 89 R C 0.979 177.272 176.300 -0.011 0.000 0.920 89 R CA 1.218 57.309 56.100 -0.015 0.000 1.046 89 R CB 0.176 30.468 30.300 -0.014 0.000 0.984 89 R HN -0.596 7.540 8.270 -0.028 0.117 0.493 90 Q N -2.340 117.452 119.800 -0.013 0.000 2.220 90 Q HA 0.035 4.370 4.340 -0.008 0.000 0.205 90 Q C -0.500 175.495 176.000 -0.009 0.000 0.865 90 Q CA -0.122 55.675 55.803 -0.010 0.000 0.960 90 Q CB 0.189 28.920 28.738 -0.011 0.000 1.097 90 Q HN -0.312 7.892 8.270 -0.017 0.056 0.493 91 T N -1.787 112.761 114.554 -0.010 0.000 2.875 91 T HA 0.383 4.728 4.350 -0.008 0.000 0.284 91 T C -1.421 173.276 174.700 -0.005 0.000 0.995 91 T CA -3.338 58.757 62.100 -0.008 0.000 1.060 91 T CB 0.845 69.707 68.868 -0.010 0.000 0.967 91 T HN -0.736 7.411 8.240 -0.011 0.086 0.476 92 P HA 0.084 4.503 4.420 -0.002 0.000 0.306 92 P C 0.011 177.310 177.300 -0.001 0.000 1.301 92 P CA -0.489 62.610 63.100 -0.002 0.000 0.744 92 P CB 0.949 32.648 31.700 -0.002 0.000 1.400 93 Q N -2.991 116.809 119.800 0.000 0.000 2.135 93 Q HA -0.269 4.073 4.340 0.002 0.000 0.204 93 Q C 0.579 176.579 176.000 0.001 0.000 0.981 93 Q CA 3.073 58.877 55.803 0.001 0.000 0.856 93 Q CB 0.169 28.909 28.738 0.002 0.000 0.902 93 Q HN 0.231 8.501 8.270 0.000 0.000 0.425 94 K N -1.183 119.217 120.400 -0.000 0.000 2.257 94 K HA 0.051 4.586 4.320 -0.000 -0.215 0.270 94 K C -0.933 175.665 176.600 -0.003 0.000 1.098 94 K CA -0.696 55.590 56.287 -0.001 0.000 0.943 94 K CB -0.434 32.065 32.500 -0.001 0.000 1.316 94 K HN -0.440 7.800 8.250 -0.001 0.010 0.447 95 V N 5.199 125.110 119.914 -0.004 0.000 2.385 95 V HA -0.003 4.112 4.120 -0.008 0.000 0.269 95 V C -1.382 174.707 176.094 -0.009 0.000 1.043 95 V CA 0.086 62.381 62.300 -0.007 0.000 0.906 95 V CB 1.014 32.832 31.823 -0.008 0.000 0.995 95 V HN 0.718 8.906 8.190 -0.002 0.000 0.467 96 R N 8.176 128.670 120.500 -0.010 0.000 2.514 96 R HA 0.904 5.469 4.340 -0.013 -0.233 0.301 96 R C -2.000 174.292 176.300 -0.014 0.000 0.962 96 R CA -2.123 53.970 56.100 -0.012 0.000 0.882 96 R CB 2.735 33.029 30.300 -0.010 0.000 1.143 96 R HN 0.312 8.577 8.270 -0.009 0.000 0.452 97 L N 3.201 124.414 121.223 -0.016 0.000 2.469 97 L HA 0.410 4.833 4.340 -0.013 -0.091 0.256 97 L C -1.896 174.964 176.870 -0.017 0.000 1.006 97 L CA -0.456 54.374 54.840 -0.016 0.000 0.832 97 L CB 4.095 46.143 42.059 -0.019 0.000 1.421 97 L HN 0.516 8.735 8.230 -0.019 0.000 0.410 98 V N 1.135 121.043 119.914 -0.010 0.000 2.334 98 V HA 0.510 4.803 4.120 -0.011 -0.180 0.281 98 V C -0.848 175.250 176.094 0.007 0.000 1.016 98 V CA -0.516 61.782 62.300 -0.003 0.000 0.832 98 V CB 0.761 32.589 31.823 0.008 0.000 0.999 98 V HN 0.028 8.213 8.190 -0.008 0.000 0.439 99 V N 1.907 121.816 119.914 -0.007 0.000 2.834 99 V HA 0.689 4.952 4.120 0.022 -0.129 0.313 99 V C -2.347 173.779 176.094 0.053 0.000 1.060 99 V CA -3.213 59.086 62.300 -0.000 0.000 0.989 99 V CB 2.727 34.506 31.823 -0.075 0.000 1.041 99 V HN 0.110 8.283 8.190 -0.028 0.000 0.459 100 Y N 2.880 123.141 120.300 -0.065 0.000 2.457 100 Y HA 0.391 4.906 4.550 -0.058 0.000 0.343 100 Y C -2.345 173.525 175.900 -0.050 0.000 0.994 100 Y CA -1.257 56.812 58.100 -0.053 0.000 1.031 100 Y CB 3.879 42.319 38.460 -0.034 0.000 1.246 100 Y HN -0.300 8.054 8.280 0.123 0.000 0.449 101 R N 4.877 125.073 120.500 -0.507 0.000 2.912 101 R HA 0.374 4.689 4.340 -0.042 0.000 0.262 101 R C -2.341 173.743 176.300 -0.359 0.000 1.057 101 R CA -2.139 53.800 56.100 -0.268 0.000 0.981 101 R CB 4.066 34.241 30.300 -0.209 0.000 1.201 101 R HN 0.450 8.184 8.270 -0.892 0.000 0.484 102 D N 0.603 120.960 120.400 -0.072 0.000 2.217 102 D HA 0.089 4.712 4.640 -0.028 0.000 0.248 102 D C -0.571 175.740 176.300 0.018 0.000 1.008 102 D CA -0.725 53.270 54.000 -0.008 0.000 0.914 102 D CB 1.880 42.719 40.800 0.064 0.000 1.182 102 D HN 0.235 8.602 8.370 -0.004 0.000 0.451 103 E N -1.758 118.459 120.200 0.029 0.000 2.598 103 E HA 0.095 4.601 4.350 0.260 0.000 0.233 103 E C -1.294 175.414 176.600 0.179 0.000 1.173 103 E CA -1.167 55.329 56.400 0.160 0.000 1.473 103 E CB -1.432 28.312 29.700 0.075 0.000 1.398 103 E HN 0.190 8.548 8.360 -0.003 0.000 0.431 104 A N -0.682 122.078 122.820 -0.100 0.000 2.586 104 A HA 0.072 3.649 4.320 -1.238 0.000 0.290 104 A C -1.890 175.245 177.584 -0.748 0.000 1.086 104 A CA 0.154 51.750 52.037 -0.736 0.000 0.665 104 A CB 1.165 19.781 19.000 -0.640 0.000 1.279 104 A HN -0.567 7.726 8.150 -0.008 -0.148 0.423 105 H N -4.238 114.417 119.070 -0.692 0.000 2.826 105 H HA -0.344 4.031 4.556 -0.302 0.000 0.306 105 H C -1.312 173.868 175.328 -0.247 0.000 1.235 105 H CA 0.172 56.004 56.048 -0.359 0.000 1.150 105 H CB -1.619 28.044 29.762 -0.164 0.000 1.409 105 H HN 0.304 8.077 8.280 -0.845 0.000 0.420 106 Y N -1.846 118.520 120.300 0.110 0.000 2.529 106 Y HA -0.114 4.482 4.550 0.076 0.000 0.342 106 Y C 0.371 176.311 175.900 0.067 0.000 1.249 106 Y CA -1.403 56.742 58.100 0.074 0.000 1.810 106 Y CB -2.632 35.857 38.460 0.048 0.000 1.653 106 Y HN -0.050 7.564 8.280 -1.111 0.000 0.451 107 R N 3.768 124.362 120.500 0.156 0.000 3.252 107 R HA -0.316 4.066 4.340 0.071 0.000 0.333 107 R C 0.095 176.455 176.300 0.100 0.000 0.722 107 R CA 1.051 57.209 56.100 0.098 0.000 1.078 107 R CB -0.107 30.237 30.300 0.073 0.000 0.898 107 R HN -0.111 8.225 8.270 0.150 0.024 0.379 108 D N 2.119 122.572 120.400 0.089 0.000 2.333 108 D HA -0.058 4.629 4.640 0.078 0.000 0.208 108 D C 0.732 177.059 176.300 0.046 0.000 0.984 108 D CA 1.533 55.577 54.000 0.074 0.000 0.873 108 D CB 0.365 41.211 40.800 0.077 0.000 0.935 108 D HN 0.209 8.629 8.370 0.083 0.000 0.521 109 E N -0.021 120.201 120.200 0.038 0.000 2.731 109 E HA 0.172 4.535 4.350 0.022 0.000 0.220 109 E C -1.268 175.345 176.600 0.021 0.000 1.087 109 E CA -0.490 55.925 56.400 0.024 0.000 1.020 109 E CB -0.494 29.217 29.700 0.018 0.000 1.339 109 E HN 0.018 8.362 8.360 0.042 0.041 0.444 110 E N 0.099 120.312 120.200 0.022 0.000 2.437 110 E HA 0.273 4.633 4.350 0.016 0.000 0.238 110 E C -0.967 175.640 176.600 0.012 0.000 0.969 110 E CA -0.389 56.022 56.400 0.019 0.000 0.759 110 E CB -0.036 29.680 29.700 0.027 0.000 1.283 110 E HN -0.110 8.264 8.360 0.024 0.000 0.416 111 S N 3.716 119.421 115.700 0.009 0.000 2.626 111 S HA 0.148 4.620 4.470 0.004 0.000 0.275 111 S C 0.365 174.968 174.600 0.005 0.000 1.175 111 S CA 0.064 58.267 58.200 0.005 0.000 0.982 111 S CB 1.079 64.281 63.200 0.004 0.000 1.093 111 S HN 0.226 8.541 8.310 0.009 0.000 0.472 112 G N 4.250 113.052 108.800 0.004 0.000 2.508 112 G HA2 0.286 4.249 3.960 0.005 0.000 0.278 112 G HA3 0.286 4.249 3.960 0.005 0.000 0.278 112 G C -0.835 174.066 174.900 0.003 0.000 1.389 112 G CA -0.677 44.426 45.100 0.004 0.000 1.050 112 G HN -0.009 8.284 8.290 0.004 0.000 0.522 113 P HA -0.040 4.382 4.420 0.002 0.000 0.234 113 P C -0.865 176.436 177.300 0.001 0.000 1.167 113 P CA 0.048 63.149 63.100 0.002 0.000 0.763 113 P CB 0.337 32.039 31.700 0.003 0.000 0.835 114 S N -1.451 114.250 115.700 0.001 0.000 3.462 114 S HA -0.234 4.236 4.470 0.001 0.000 0.370 114 S C -0.431 174.169 174.600 0.000 0.000 1.028 114 S CA 0.164 58.364 58.200 0.000 0.000 1.119 114 S CB -0.667 62.532 63.200 -0.001 0.000 0.906 114 S HN -0.165 8.073 8.310 0.002 0.074 0.471 115 S N -0.699 115.001 115.700 0.001 0.000 2.617 115 S HA -0.026 4.445 4.470 0.000 0.000 0.255 115 S C 0.101 174.701 174.600 0.001 0.000 1.318 115 S CA 0.132 58.332 58.200 0.001 0.000 0.978 115 S CB 1.467 64.668 63.200 0.002 0.000 0.961 115 S HN -0.442 7.851 8.310 0.002 0.017 0.582 116 G N 0.000 108.800 108.800 0.000 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 45.100 45.100 -0.000 0.000 0.502 116 G HN 0.000 8.290 8.290 0.000 0.000 0.925