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 2daf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQES VEDSLATVKV VLIPVGQEIV IPFKVDTILK YLKDHFSHLL DATA SEQUENCE GIPHSVLQIR YSGKILKNNE TLVQHGVKPQ EIVQVEIFST NPDLYPVRRI DATA SEQUENCE DGLTDVSQII TVSGPSSG 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 3.934 3.960 -0.044 0.000 0.244 1 G C 0.000 174.858 174.900 -0.070 0.000 0.946 1 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 2 S N 0.799 116.456 115.700 -0.071 0.000 2.473 2 S HA 0.260 4.686 4.470 -0.073 0.000 0.307 2 S C -0.693 173.855 174.600 -0.086 0.000 1.094 2 S CA 0.130 58.288 58.200 -0.070 0.000 1.070 2 S CB 1.272 64.446 63.200 -0.045 0.000 1.019 2 S HN -0.103 8.168 8.310 -0.065 0.000 0.480 3 S N 3.735 119.379 115.700 -0.095 0.000 2.776 3 S HA 0.224 4.660 4.470 -0.057 0.000 0.284 3 S C -0.388 174.180 174.600 -0.054 0.000 1.160 3 S CA 0.936 59.083 58.200 -0.089 0.000 1.051 3 S CB 0.513 63.603 63.200 -0.183 0.000 1.037 3 S HN 0.205 8.460 8.310 -0.092 0.000 0.485 4 G N 5.061 113.852 108.800 -0.015 0.000 4.386 4 G HA2 -0.163 3.798 3.960 0.002 0.000 0.183 4 G HA3 -0.163 3.790 3.960 -0.012 0.000 0.183 4 G C -0.854 174.055 174.900 0.014 0.000 1.226 4 G CA 0.151 45.249 45.100 -0.002 0.000 0.926 4 G HN 0.044 8.333 8.290 -0.002 0.000 0.306 5 S N 2.410 118.118 115.700 0.013 0.000 2.702 5 S HA -0.070 4.409 4.470 0.015 0.000 0.314 5 S C -0.416 174.205 174.600 0.034 0.000 1.244 5 S CA 0.765 58.977 58.200 0.020 0.000 1.058 5 S CB 0.404 63.616 63.200 0.020 0.000 0.783 5 S HN -0.181 8.131 8.310 0.004 0.000 0.503 6 S N 5.007 120.725 115.700 0.029 0.000 2.584 6 S HA 0.105 4.600 4.470 0.041 0.000 0.280 6 S C -0.147 174.466 174.600 0.022 0.000 1.162 6 S CA -0.194 58.026 58.200 0.033 0.000 0.951 6 S CB 1.891 65.115 63.200 0.039 0.000 1.108 6 S HN 0.239 8.562 8.310 0.022 0.000 0.464 7 G N 2.632 111.443 108.800 0.018 0.000 2.467 7 G HA2 0.013 3.978 3.960 0.009 0.000 0.243 7 G HA3 0.013 3.977 3.960 0.006 0.000 0.243 7 G C -1.268 173.636 174.900 0.007 0.000 1.521 7 G CA -0.042 45.064 45.100 0.009 0.000 1.055 7 G HN 0.062 8.365 8.290 0.021 0.000 0.553 8 Q N -0.165 119.637 119.800 0.002 0.000 2.310 8 Q HA 0.223 4.565 4.340 0.003 0.000 0.270 8 Q C -1.309 174.689 176.000 -0.004 0.000 1.025 8 Q CA -0.121 55.683 55.803 0.001 0.000 0.772 8 Q CB 1.392 30.131 28.738 0.001 0.000 1.253 8 Q HN 0.005 8.275 8.270 -0.000 0.000 0.450 9 E N 3.495 123.693 120.200 -0.004 0.000 2.677 9 E HA 0.039 4.384 4.350 -0.009 0.000 0.330 9 E C -1.574 175.022 176.600 -0.007 0.000 0.933 9 E CA 0.739 57.134 56.400 -0.009 0.000 0.797 9 E CB 0.930 30.620 29.700 -0.016 0.000 1.326 9 E HN 0.203 8.563 8.360 -0.001 0.000 0.404 10 S N 6.398 122.094 115.700 -0.006 0.000 2.252 10 S HA 0.457 4.925 4.470 -0.003 0.000 0.187 10 S C -1.266 173.330 174.600 -0.007 0.000 1.587 10 S CA -0.310 57.887 58.200 -0.004 0.000 1.215 10 S CB -0.493 62.706 63.200 -0.001 0.000 1.085 10 S HN 0.235 8.541 8.310 -0.007 0.000 0.466 11 V N 1.857 121.765 119.914 -0.010 0.000 3.216 11 V HA 0.315 4.430 4.120 -0.008 0.000 0.302 11 V C -1.729 174.358 176.094 -0.013 0.000 1.286 11 V CA -1.133 61.160 62.300 -0.011 0.000 1.048 11 V CB 2.879 34.693 31.823 -0.015 0.000 1.081 11 V HN -0.385 7.798 8.190 -0.012 0.000 0.442 12 E N -0.653 119.540 120.200 -0.012 0.000 3.575 12 E HA 0.167 4.508 4.350 -0.015 0.000 0.201 12 E C -1.184 175.408 176.600 -0.014 0.000 0.999 12 E CA -0.478 55.915 56.400 -0.011 0.000 1.315 12 E CB 0.465 30.163 29.700 -0.004 0.000 1.146 12 E HN 0.118 8.472 8.360 -0.010 0.000 0.453 13 D N -0.122 120.267 120.400 -0.019 0.000 2.213 13 D HA -0.018 4.613 4.640 -0.014 0.000 0.205 13 D C 0.516 176.801 176.300 -0.025 0.000 0.961 13 D CA 1.541 55.529 54.000 -0.019 0.000 0.853 13 D CB 0.542 41.330 40.800 -0.020 0.000 0.967 13 D HN 0.205 8.562 8.370 -0.021 0.000 0.496 14 S N -2.356 113.323 115.700 -0.035 0.000 2.566 14 S HA -0.049 4.398 4.470 -0.040 0.000 0.234 14 S C -0.700 173.870 174.600 -0.049 0.000 1.075 14 S CA 0.915 59.087 58.200 -0.047 0.000 0.926 14 S CB 0.713 63.874 63.200 -0.065 0.000 0.811 14 S HN -0.504 7.784 8.310 -0.037 0.000 0.518 15 L N 1.488 122.681 121.223 -0.049 0.000 2.653 15 L HA -0.345 3.956 4.340 -0.065 0.000 0.288 15 L C -1.364 175.497 176.870 -0.014 0.000 1.243 15 L CA 1.345 56.161 54.840 -0.040 0.000 0.906 15 L CB 0.313 42.358 42.059 -0.024 0.000 1.154 15 L HN -0.252 7.949 8.230 -0.049 0.000 0.498 16 A N 4.177 126.997 122.820 0.001 0.000 2.386 16 A HA 0.432 4.760 4.320 0.012 0.000 0.308 16 A C -1.457 176.153 177.584 0.043 0.000 1.128 16 A CA -1.552 50.496 52.037 0.018 0.000 0.789 16 A CB 3.449 22.457 19.000 0.013 0.000 1.325 16 A HN 0.400 8.550 8.150 -0.001 0.000 0.437 17 T N 2.388 116.965 114.554 0.039 0.000 2.723 17 T HA 0.142 4.522 4.350 0.051 0.000 0.297 17 T C -1.440 173.290 174.700 0.051 0.000 0.925 17 T CA 1.119 63.246 62.100 0.045 0.000 1.030 17 T CB -0.096 68.793 68.868 0.035 0.000 0.905 17 T HN 0.356 8.523 8.240 0.031 0.092 0.502 18 V N 8.539 128.489 119.914 0.060 0.000 2.313 18 V HA 0.189 4.335 4.120 0.044 0.000 0.278 18 V C -1.440 174.671 176.094 0.029 0.000 1.017 18 V CA -2.031 60.297 62.300 0.047 0.000 0.823 18 V CB -0.009 31.848 31.823 0.055 0.000 1.010 18 V HN 0.123 8.356 8.190 0.071 0.000 0.443 19 K N 7.464 127.881 120.400 0.027 0.000 2.249 19 K HA 0.121 4.457 4.320 0.026 0.000 0.280 19 K C -1.332 175.266 176.600 -0.004 0.000 1.033 19 K CA 0.158 56.457 56.287 0.020 0.000 0.946 19 K CB 1.114 33.629 32.500 0.026 0.000 1.005 19 K HN 0.127 8.399 8.250 0.036 0.000 0.469 20 V N 3.891 123.798 119.914 -0.011 0.000 2.495 20 V HA 0.578 4.807 4.120 -0.088 -0.162 0.298 20 V C -1.510 174.562 176.094 -0.037 0.000 1.031 20 V CA -1.527 60.734 62.300 -0.065 0.000 0.871 20 V CB 2.134 33.879 31.823 -0.129 0.000 0.988 20 V HN 0.885 8.986 8.190 0.014 0.098 0.432 21 V N 6.725 126.610 119.914 -0.048 0.000 2.531 21 V HA 0.488 4.767 4.120 -0.001 -0.160 0.301 21 V C -1.036 175.045 176.094 -0.022 0.000 1.034 21 V CA -1.636 60.654 62.300 -0.017 0.000 0.865 21 V CB 2.938 34.761 31.823 0.000 0.000 0.995 21 V HN 0.219 8.367 8.190 -0.069 0.000 0.424 22 L N 6.800 128.022 121.223 -0.002 0.000 2.360 22 L HA -0.015 4.319 4.340 -0.009 0.000 0.276 22 L C 0.164 177.054 176.870 0.034 0.000 1.121 22 L CA 0.614 55.461 54.840 0.012 0.000 0.845 22 L CB 0.093 42.171 42.059 0.032 0.000 1.143 22 L HN 0.096 8.333 8.230 0.012 0.000 0.452 23 I N 4.931 125.539 120.570 0.062 0.000 2.162 23 I HA -0.204 3.994 4.170 0.046 0.000 0.238 23 I C -0.500 175.643 176.117 0.043 0.000 1.076 23 I CA 2.881 64.220 61.300 0.066 0.000 1.353 23 I CB -2.443 35.630 38.000 0.122 0.000 1.063 23 I HN 0.145 8.401 8.210 0.078 0.000 0.408 24 P HA -0.094 4.341 4.420 0.025 0.000 0.219 24 P C 0.390 177.710 177.300 0.033 0.000 1.150 24 P CA 1.772 64.896 63.100 0.040 0.000 0.814 24 P CB -0.017 31.717 31.700 0.056 0.000 0.787 25 V N -3.878 116.059 119.914 0.038 0.000 2.426 25 V HA -0.046 4.092 4.120 0.030 0.000 0.242 25 V C 1.057 177.168 176.094 0.027 0.000 1.036 25 V CA 1.082 63.403 62.300 0.034 0.000 1.044 25 V CB 0.452 32.300 31.823 0.042 0.000 0.688 25 V HN -0.469 7.748 8.190 0.045 0.000 0.462 26 G N -0.737 108.079 108.800 0.027 0.000 2.176 26 G HA2 -0.355 3.727 3.960 0.020 0.000 0.253 26 G HA3 -0.355 3.615 3.960 0.018 0.000 0.253 26 G C -0.377 174.537 174.900 0.023 0.000 0.979 26 G CA 0.140 45.253 45.100 0.021 0.000 0.641 26 G HN -0.179 7.992 8.290 0.031 0.137 0.530 27 Q N -0.081 119.736 119.800 0.029 0.000 2.500 27 Q HA 0.058 4.415 4.340 0.028 0.000 0.215 27 Q C -1.086 174.934 176.000 0.034 0.000 1.062 27 Q CA 0.806 56.629 55.803 0.033 0.000 0.996 27 Q CB 0.873 29.638 28.738 0.044 0.000 1.239 27 Q HN -0.059 8.157 8.270 0.033 0.074 0.578 28 E N -0.983 119.240 120.200 0.037 0.000 2.224 28 E HA 0.635 5.146 4.350 0.032 -0.142 0.265 28 E C -0.855 175.776 176.600 0.052 0.000 0.878 28 E CA -1.031 55.391 56.400 0.037 0.000 0.759 28 E CB 2.245 31.961 29.700 0.028 0.000 1.164 28 E HN 0.112 8.495 8.360 0.038 0.000 0.414 29 I N 4.593 125.202 120.570 0.065 0.000 2.569 29 I HA 0.225 4.440 4.170 0.075 0.000 0.290 29 I C -2.124 174.042 176.117 0.080 0.000 1.088 29 I CA -0.781 60.575 61.300 0.092 0.000 1.047 29 I CB 3.900 42.007 38.000 0.179 0.000 1.237 29 I HN 1.114 9.250 8.210 0.051 0.104 0.421 30 V N 6.794 126.748 119.914 0.066 0.000 2.459 30 V HA 0.266 4.417 4.120 0.052 0.000 0.295 30 V C -0.974 175.155 176.094 0.058 0.000 1.029 30 V CA -0.573 61.760 62.300 0.055 0.000 0.874 30 V CB 1.688 33.535 31.823 0.040 0.000 0.985 30 V HN 0.336 8.562 8.190 0.060 0.000 0.438 31 I N 7.002 127.608 120.570 0.060 0.000 2.722 31 I HA 0.472 4.669 4.170 0.045 0.000 0.292 31 I C -2.662 173.502 176.117 0.078 0.000 1.267 31 I CA -3.423 57.911 61.300 0.057 0.000 1.036 31 I CB 4.099 42.130 38.000 0.052 0.000 1.281 31 I HN 0.043 8.287 8.210 0.057 0.000 0.423 32 P HA 0.356 4.981 4.420 0.099 -0.145 0.271 32 P C -1.746 175.684 177.300 0.217 0.000 1.216 32 P CA -0.525 62.641 63.100 0.109 0.000 0.771 32 P CB 0.191 31.930 31.700 0.066 0.000 0.864 33 F N 4.393 124.335 119.950 -0.014 0.000 2.591 33 F HA 0.255 4.772 4.527 -0.018 0.000 0.309 33 F C -1.830 173.950 175.800 -0.034 0.000 1.098 33 F CA -1.277 56.710 58.000 -0.020 0.000 0.937 33 F CB 4.723 43.714 39.000 -0.016 0.000 1.250 33 F HN 0.037 8.454 8.300 0.195 0.000 0.447 34 K N 5.513 125.543 120.400 -0.618 0.000 2.326 34 K HA 0.012 4.180 4.320 -0.253 0.000 0.275 34 K C 0.195 176.543 176.600 -0.420 0.000 1.018 34 K CA 0.451 56.462 56.287 -0.460 0.000 0.962 34 K CB 0.212 32.423 32.500 -0.481 0.000 0.953 34 K HN 0.256 7.891 8.250 -1.025 0.000 0.475 35 V N -1.993 117.792 119.914 -0.215 0.000 3.041 35 V HA -0.210 3.846 4.120 -0.106 0.000 0.260 35 V C 0.484 176.488 176.094 -0.149 0.000 1.105 35 V CA 2.207 64.425 62.300 -0.138 0.000 1.125 35 V CB 0.586 32.362 31.823 -0.079 0.000 0.730 35 V HN 0.249 8.334 8.190 -0.174 0.000 0.479 36 D N -5.269 115.015 120.400 -0.193 0.000 2.327 36 D HA 0.042 4.608 4.640 -0.123 0.000 0.205 36 D C 0.349 176.514 176.300 -0.225 0.000 0.989 36 D CA 0.970 54.868 54.000 -0.170 0.000 0.873 36 D CB -0.805 39.905 40.800 -0.150 0.000 0.955 36 D HN -0.011 8.183 8.370 -0.223 0.042 0.515 37 T N 1.584 115.921 114.554 -0.362 0.000 2.832 37 T HA 0.037 4.141 4.350 -0.408 0.000 0.296 37 T C 0.041 174.579 174.700 -0.269 0.000 0.968 37 T CA 0.009 61.832 62.100 -0.461 0.000 1.107 37 T CB 0.688 69.101 68.868 -0.759 0.000 0.916 37 T HN -0.643 7.239 8.240 -0.423 0.104 0.517 38 I N 1.996 122.494 120.570 -0.120 0.000 3.332 38 I HA -0.308 4.031 4.170 0.063 -0.132 0.280 38 I C 0.064 176.371 176.117 0.317 0.000 1.285 38 I CA 0.790 62.144 61.300 0.089 0.000 1.347 38 I CB 0.441 38.519 38.000 0.130 0.000 1.353 38 I HN 0.061 8.148 8.210 -0.205 0.000 0.611 39 L N -0.311 121.067 121.223 0.259 0.000 2.072 39 L HA -0.212 4.350 4.340 0.369 0.000 0.205 39 L C 2.225 179.200 176.870 0.174 0.000 1.079 39 L CA 2.773 57.747 54.840 0.223 0.000 0.752 39 L CB -0.177 41.911 42.059 0.048 0.000 0.906 39 L HN 0.135 8.461 8.230 0.160 0.000 0.436 40 K N -0.553 119.942 120.400 0.158 0.000 2.030 40 K HA -0.600 3.729 4.320 0.015 0.000 0.222 40 K C 1.826 178.538 176.600 0.186 0.000 1.056 40 K CA 3.948 60.298 56.287 0.104 0.000 0.957 40 K CB -0.230 32.309 32.500 0.065 0.000 0.727 40 K HN -0.731 7.604 8.250 0.141 0.000 0.452 41 Y N -3.221 117.180 120.300 0.168 0.000 2.096 41 Y HA -0.353 4.306 4.550 0.181 0.000 0.276 41 Y C 2.589 178.619 175.900 0.216 0.000 1.209 41 Y CA 3.185 61.430 58.100 0.243 0.000 1.137 41 Y CB -0.511 38.163 38.460 0.356 0.000 0.956 41 Y HN -0.178 8.497 8.280 0.660 0.000 0.506 42 L N -3.099 118.235 121.223 0.185 0.000 2.109 42 L HA -0.262 4.021 4.340 -0.096 0.000 0.207 42 L C 1.436 178.331 176.870 0.042 0.000 1.086 42 L CA 2.584 57.283 54.840 -0.234 0.000 0.760 42 L CB -0.248 41.084 42.059 -1.212 0.000 0.910 42 L HN 0.122 8.436 8.230 0.295 0.093 0.437 43 K N -1.115 119.300 120.400 0.024 0.000 1.967 43 K HA -0.401 3.938 4.320 0.032 0.000 0.212 43 K C 1.840 178.549 176.600 0.181 0.000 1.044 43 K CA 3.628 59.952 56.287 0.062 0.000 0.942 43 K CB -0.610 31.882 32.500 -0.013 0.000 0.726 43 K HN -0.505 7.642 8.250 0.000 0.103 0.440 44 D N -2.157 118.335 120.400 0.152 0.000 2.286 44 D HA -0.360 4.437 4.640 0.263 0.000 0.195 44 D C 1.762 178.217 176.300 0.258 0.000 1.012 44 D CA 3.256 57.375 54.000 0.199 0.000 0.901 44 D CB -0.121 40.742 40.800 0.104 0.000 0.903 44 D HN -0.115 8.210 8.370 0.090 0.099 0.451 45 H N -0.052 119.139 119.070 0.201 0.000 2.253 45 H HA -0.323 4.508 4.556 0.458 0.000 0.299 45 H C 2.036 177.339 175.328 -0.040 0.000 1.064 45 H CA 4.059 60.238 56.048 0.217 0.000 1.264 45 H CB 0.139 29.980 29.762 0.132 0.000 1.371 45 H HN -0.836 7.618 8.280 0.354 0.039 0.493 46 F N -2.292 117.693 119.950 0.058 0.000 2.192 46 F HA -0.466 3.997 4.527 -0.106 0.000 0.301 46 F C 2.228 177.935 175.800 -0.155 0.000 1.079 46 F CA 3.860 61.813 58.000 -0.078 0.000 1.303 46 F CB -0.560 38.416 39.000 -0.040 0.000 1.024 46 F HN -0.544 8.146 8.300 0.650 0.000 0.494 47 S N 0.015 115.774 115.700 0.099 0.000 2.363 47 S HA -0.512 4.004 4.470 0.037 -0.024 0.218 47 S C 1.606 176.176 174.600 -0.049 0.000 1.035 47 S CA 4.605 62.826 58.200 0.035 0.000 1.043 47 S CB -0.096 63.153 63.200 0.081 0.000 0.986 47 S HN -0.297 8.103 8.310 0.186 0.021 0.423 48 H N 2.417 121.469 119.070 -0.029 0.000 2.289 48 H HA -0.393 4.128 4.556 -0.059 0.000 0.294 48 H C 2.204 177.487 175.328 -0.074 0.000 1.095 48 H CA 2.814 58.820 56.048 -0.071 0.000 1.256 48 H CB -0.107 29.586 29.762 -0.116 0.000 1.359 48 H HN -0.513 7.832 8.280 0.109 0.000 0.487 49 L N 0.027 120.528 121.223 -1.205 0.000 1.997 49 L HA -0.384 3.709 4.340 -0.410 0.000 0.216 49 L C 2.276 179.002 176.870 -0.240 0.000 1.074 49 L CA 2.622 57.055 54.840 -0.677 0.000 0.763 49 L CB -0.711 40.910 42.059 -0.730 0.000 0.890 49 L HN -0.403 6.532 8.230 -2.158 0.000 0.434 50 L N -5.192 115.928 121.223 -0.172 0.000 2.191 50 L HA -0.215 4.104 4.340 -0.034 0.000 0.212 50 L C 1.143 178.005 176.870 -0.013 0.000 1.103 50 L CA 1.557 56.370 54.840 -0.044 0.000 0.769 50 L CB 0.372 42.443 42.059 0.020 0.000 0.908 50 L HN 0.101 8.090 8.230 -0.218 0.110 0.438 51 G N -2.387 106.401 108.800 -0.019 0.000 2.141 51 G HA2 -0.360 3.682 3.960 0.020 0.000 0.231 51 G HA3 -0.360 3.614 3.960 0.024 0.000 0.231 51 G C -0.600 174.329 174.900 0.049 0.000 0.984 51 G CA 0.070 45.181 45.100 0.019 0.000 0.660 51 G HN 0.005 8.108 8.290 -0.059 0.152 0.525 52 I N -3.932 116.661 120.570 0.038 0.000 2.603 52 I HA 0.594 4.838 4.170 0.123 0.000 0.300 52 I C -2.817 173.240 176.117 -0.100 0.000 1.017 52 I CA -3.598 57.730 61.300 0.046 0.000 1.098 52 I CB 1.480 39.550 38.000 0.117 0.000 1.279 52 I HN -0.489 7.686 8.210 0.015 0.044 0.437 53 P HA 0.193 4.349 4.420 -0.441 0.000 0.272 53 P C 0.412 177.508 177.300 -0.341 0.000 1.240 53 P CA -0.658 62.190 63.100 -0.419 0.000 0.791 53 P CB 1.521 32.908 31.700 -0.520 0.000 0.978 54 H N -1.826 117.177 119.070 -0.112 0.000 2.544 54 H HA -0.080 4.423 4.556 -0.088 0.000 0.269 54 H C 2.193 177.458 175.328 -0.105 0.000 0.970 54 H CA 0.974 56.968 56.048 -0.091 0.000 1.219 54 H CB -0.630 29.099 29.762 -0.056 0.000 1.421 54 H HN 0.322 7.835 8.280 -1.279 0.000 0.555 55 S N 0.174 115.888 115.700 0.024 0.000 2.440 55 S HA -0.180 4.362 4.470 0.119 0.000 0.238 55 S C 0.721 175.298 174.600 -0.039 0.000 1.010 55 S CA 2.697 60.910 58.200 0.022 0.000 0.972 55 S CB -0.339 62.823 63.200 -0.063 0.000 0.774 55 S HN 0.427 8.557 8.310 -0.232 0.042 0.501 56 V N -6.945 112.906 119.914 -0.106 0.000 3.212 56 V HA 0.220 4.336 4.120 -0.006 0.000 0.244 56 V C -0.965 175.120 176.094 -0.015 0.000 1.151 56 V CA -0.177 62.091 62.300 -0.054 0.000 1.119 56 V CB 1.308 33.076 31.823 -0.092 0.000 0.838 56 V HN -0.904 7.137 8.190 -0.173 0.045 0.470 57 L N 1.674 122.869 121.223 -0.046 0.000 2.380 57 L HA 0.259 4.678 4.340 -0.077 -0.125 0.273 57 L C -1.476 175.304 176.870 -0.149 0.000 1.138 57 L CA 0.012 54.804 54.840 -0.079 0.000 0.832 57 L CB 0.892 42.920 42.059 -0.052 0.000 1.124 57 L HN -0.995 7.113 8.230 -0.063 0.084 0.454 58 Q N 2.554 122.145 119.800 -0.349 0.000 2.683 58 Q HA 0.419 4.613 4.340 -0.244 0.000 0.302 58 Q C -1.417 174.228 176.000 -0.592 0.000 1.042 58 Q CA -1.571 53.983 55.803 -0.415 0.000 0.773 58 Q CB 4.736 33.244 28.738 -0.384 0.000 1.508 58 Q HN 0.467 8.452 8.270 -0.474 0.000 0.459 59 I N -3.062 117.251 120.570 -0.428 0.000 2.934 59 I HA 0.628 4.659 4.170 -0.420 -0.113 0.306 59 I C -1.339 174.663 176.117 -0.192 0.000 1.110 59 I CA -1.475 59.624 61.300 -0.336 0.000 1.019 59 I CB 4.026 41.896 38.000 -0.217 0.000 1.227 59 I HN 0.445 8.474 8.210 -0.301 0.000 0.434 60 R N 1.806 122.265 120.500 -0.069 0.000 2.621 60 R HA 0.701 5.257 4.340 0.064 -0.178 0.284 60 R C -2.563 173.796 176.300 0.099 0.000 0.998 60 R CA -1.374 54.765 56.100 0.065 0.000 0.895 60 R CB 4.263 34.679 30.300 0.194 0.000 1.195 60 R HN 0.080 8.297 8.270 -0.089 0.000 0.450 61 Y N 6.643 126.903 120.300 -0.066 0.000 2.399 61 Y HA 0.334 4.848 4.550 -0.060 0.000 0.327 61 Y C -1.132 174.735 175.900 -0.054 0.000 1.111 61 Y CA -0.566 57.482 58.100 -0.087 0.000 1.047 61 Y CB 3.492 41.848 38.460 -0.174 0.000 1.259 61 Y HN 0.477 8.819 8.280 0.104 0.000 0.434 62 S N 8.505 123.819 115.700 -0.643 0.000 3.641 62 S HA -0.399 3.819 4.470 -0.420 0.000 0.346 62 S C 0.395 174.891 174.600 -0.173 0.000 1.074 62 S CA 0.983 58.895 58.200 -0.479 0.000 1.026 62 S CB -1.622 61.225 63.200 -0.589 0.000 0.908 62 S HN 1.153 9.087 8.310 -0.627 0.000 0.479 63 G N -3.192 105.549 108.800 -0.100 0.000 2.179 63 G HA2 -0.461 3.494 3.960 -0.008 0.000 0.257 63 G HA3 -0.461 3.480 3.960 -0.032 0.000 0.257 63 G C -1.140 173.771 174.900 0.018 0.000 1.010 63 G CA 0.012 45.096 45.100 -0.026 0.000 0.736 63 G HN 0.381 8.592 8.290 -0.112 0.011 0.513 64 K N -1.089 119.334 120.400 0.038 0.000 2.350 64 K HA 0.338 4.709 4.320 0.085 0.000 0.241 64 K C -1.374 175.285 176.600 0.098 0.000 0.994 64 K CA -2.184 54.157 56.287 0.091 0.000 0.839 64 K CB 3.102 35.695 32.500 0.155 0.000 1.244 64 K HN -0.318 7.762 8.250 0.010 0.177 0.443 65 I N 1.788 122.423 120.570 0.109 0.000 2.307 65 I HA 0.215 4.430 4.170 0.076 0.000 0.287 65 I C -0.032 176.135 176.117 0.083 0.000 1.054 65 I CA -2.201 59.153 61.300 0.089 0.000 1.218 65 I CB -1.254 36.801 38.000 0.092 0.000 1.398 65 I HN 0.278 8.560 8.210 0.119 0.000 0.475 66 L N 7.525 128.764 121.223 0.026 0.000 2.426 66 L HA 0.013 4.431 4.340 0.130 0.000 0.271 66 L C -0.537 176.350 176.870 0.028 0.000 1.169 66 L CA -0.257 54.594 54.840 0.019 0.000 0.836 66 L CB 0.273 42.266 42.059 -0.110 0.000 1.112 66 L HN 0.120 8.349 8.230 -0.002 0.000 0.465 67 K N 1.972 122.413 120.400 0.068 0.000 2.106 67 K HA 0.046 4.375 4.320 0.016 0.000 0.246 67 K C 0.379 176.993 176.600 0.023 0.000 0.987 67 K CA -0.645 55.665 56.287 0.037 0.000 0.904 67 K CB 2.054 34.583 32.500 0.049 0.000 1.071 67 K HN 0.168 8.497 8.250 0.130 0.000 0.453 68 N N 2.115 120.816 118.700 0.002 0.000 2.039 68 N HA -0.289 4.453 4.740 0.003 0.000 0.193 68 N C 0.918 176.451 175.510 0.039 0.000 1.044 68 N CA 2.914 55.964 53.050 0.001 0.000 0.847 68 N CB -0.215 38.242 38.487 -0.050 0.000 1.030 68 N HN 0.353 8.728 8.380 -0.008 0.000 0.422 69 N N -2.725 115.993 118.700 0.030 0.000 2.573 69 N HA -0.198 4.575 4.740 0.055 0.000 0.187 69 N C -0.165 175.372 175.510 0.045 0.000 1.107 69 N CA 1.091 54.165 53.050 0.040 0.000 0.918 69 N CB -0.474 38.028 38.487 0.025 0.000 0.966 69 N HN 0.137 8.526 8.380 0.015 0.000 0.448 70 E N -1.326 118.908 120.200 0.057 0.000 2.374 70 E HA 0.001 4.509 4.350 0.058 -0.123 0.260 70 E C -0.797 175.850 176.600 0.077 0.000 1.101 70 E CA 0.155 56.600 56.400 0.076 0.000 0.907 70 E CB 1.601 31.378 29.700 0.127 0.000 1.014 70 E HN -0.946 7.222 8.360 0.053 0.224 0.427 71 T N 1.713 116.313 114.554 0.077 0.000 2.916 71 T HA 0.283 4.665 4.350 0.052 0.000 0.292 71 T C -0.136 174.600 174.700 0.059 0.000 1.055 71 T CA -1.764 60.364 62.100 0.048 0.000 1.009 71 T CB 2.976 71.844 68.868 -0.001 0.000 1.118 71 T HN -0.118 8.295 8.240 0.084 -0.124 0.497 72 L N 1.793 123.021 121.223 0.009 0.000 2.056 72 L HA -0.165 4.121 4.340 -0.090 0.000 0.207 72 L C 1.810 178.674 176.870 -0.009 0.000 1.078 72 L CA 2.972 57.789 54.840 -0.039 0.000 0.749 72 L CB -0.950 41.075 42.059 -0.057 0.000 0.901 72 L HN 0.859 9.091 8.230 0.004 0.000 0.433 73 V N -6.398 113.506 119.914 -0.015 0.000 2.867 73 V HA -0.298 3.980 4.120 -0.009 -0.164 0.260 73 V C 2.009 178.104 176.094 0.002 0.000 1.099 73 V CA 2.768 65.061 62.300 -0.012 0.000 1.122 73 V CB -0.328 31.477 31.823 -0.029 0.000 0.708 73 V HN -0.782 7.390 8.190 -0.029 0.000 0.490 74 Q N -2.206 117.601 119.800 0.012 0.000 2.187 74 Q HA -0.227 4.094 4.340 -0.031 0.000 0.199 74 Q C 1.359 177.330 176.000 -0.047 0.000 0.957 74 Q CA 2.336 58.129 55.803 -0.018 0.000 0.857 74 Q CB -0.066 28.659 28.738 -0.021 0.000 0.929 74 Q HN -0.591 7.521 8.270 0.024 0.172 0.453 75 H N -3.918 115.140 119.070 -0.020 0.000 2.544 75 H HA 0.002 4.580 4.556 0.038 0.000 0.269 75 H C 0.512 175.863 175.328 0.039 0.000 0.970 75 H CA 1.399 57.456 56.048 0.015 0.000 1.219 75 H CB 1.886 31.641 29.762 -0.012 0.000 1.421 75 H HN -0.587 7.689 8.280 0.168 0.105 0.555 76 G N -1.365 107.500 108.800 0.108 0.000 2.932 76 G HA2 -0.219 3.770 3.960 0.048 0.000 0.180 76 G HA3 -0.219 3.803 3.960 0.103 0.000 0.180 76 G C -1.632 173.308 174.900 0.068 0.000 1.072 76 G CA -0.367 44.782 45.100 0.081 0.000 0.997 76 G HN -0.483 7.714 8.290 0.080 0.141 0.541 77 V N -0.401 119.529 119.914 0.027 0.000 2.531 77 V HA 0.028 4.166 4.120 0.030 0.000 0.301 77 V C -1.162 174.932 176.094 -0.001 0.000 1.034 77 V CA -1.043 61.261 62.300 0.007 0.000 0.865 77 V CB 2.258 34.056 31.823 -0.042 0.000 0.995 77 V HN -0.593 7.608 8.190 0.018 0.000 0.424 78 K N 7.273 127.677 120.400 0.006 0.000 2.106 78 K HA 0.448 4.763 4.320 -0.008 0.000 0.246 78 K C -2.317 174.279 176.600 -0.008 0.000 0.987 78 K CA -3.467 52.819 56.287 -0.002 0.000 0.904 78 K CB 0.201 32.704 32.500 0.005 0.000 1.071 78 K HN 0.548 9.139 8.250 0.018 -0.331 0.453 79 P HA -0.034 4.478 4.420 -0.025 -0.107 0.272 79 P C -0.318 176.977 177.300 -0.009 0.000 1.223 79 P CA -0.038 63.050 63.100 -0.019 0.000 0.784 79 P CB 0.994 32.678 31.700 -0.027 0.000 0.923 80 Q N -3.893 115.903 119.800 -0.007 0.000 2.468 80 Q HA -0.419 4.035 4.340 0.002 -0.113 0.289 80 Q C -1.048 174.957 176.000 0.008 0.000 1.299 80 Q CA 1.281 57.085 55.803 0.001 0.000 0.838 80 Q CB -1.889 26.848 28.738 -0.001 0.000 1.195 80 Q HN -0.096 8.167 8.270 -0.012 0.000 0.456 81 E N -4.420 115.787 120.200 0.012 0.000 2.359 81 E HA 0.297 4.659 4.350 0.020 0.000 0.266 81 E C -2.502 174.115 176.600 0.028 0.000 0.920 81 E CA -2.621 53.791 56.400 0.021 0.000 0.788 81 E CB 3.560 33.273 29.700 0.023 0.000 1.279 81 E HN -0.458 7.908 8.360 0.010 0.000 0.438 82 I N 1.243 121.833 120.570 0.034 0.000 2.404 82 I HA 0.822 5.264 4.170 0.039 -0.249 0.293 82 I C -0.101 176.049 176.117 0.056 0.000 0.992 82 I CA -1.299 60.025 61.300 0.040 0.000 1.149 82 I CB 1.942 39.962 38.000 0.034 0.000 1.315 82 I HN 0.050 8.280 8.210 0.034 0.000 0.446 83 V N 3.252 123.205 119.914 0.064 0.000 3.165 83 V HA 0.589 4.774 4.120 0.108 0.000 0.309 83 V C -2.341 173.807 176.094 0.088 0.000 1.267 83 V CA -2.639 59.721 62.300 0.100 0.000 1.067 83 V CB 3.969 35.870 31.823 0.130 0.000 1.082 83 V HN 0.734 8.956 8.190 0.054 0.000 0.451 84 Q N 0.484 120.357 119.800 0.121 0.000 2.274 84 Q HA 0.353 4.859 4.340 0.055 -0.132 0.268 84 Q C -1.441 174.626 176.000 0.111 0.000 1.015 84 Q CA -0.724 55.127 55.803 0.080 0.000 0.775 84 Q CB 2.599 31.364 28.738 0.045 0.000 1.256 84 Q HN 0.065 8.447 8.270 0.187 0.000 0.442 85 V N 1.906 121.859 119.914 0.064 0.000 2.914 85 V HA 0.622 4.811 4.120 0.115 0.000 0.314 85 V C -2.195 173.895 176.094 -0.005 0.000 1.084 85 V CA -2.976 59.358 62.300 0.057 0.000 0.963 85 V CB 2.974 34.806 31.823 0.016 0.000 1.025 85 V HN 0.735 8.942 8.190 0.028 0.000 0.432 86 E N 1.595 121.796 120.200 0.002 0.000 2.207 86 E HA 0.695 5.193 4.350 -0.020 -0.159 0.270 86 E C -1.111 175.461 176.600 -0.046 0.000 0.927 86 E CA -1.429 54.973 56.400 0.002 0.000 0.799 86 E CB 3.582 33.323 29.700 0.069 0.000 1.172 86 E HN -0.407 7.970 8.360 0.028 0.000 0.404 87 I N 0.210 120.737 120.570 -0.070 0.000 2.603 87 I HA 0.439 4.438 4.170 -0.285 0.000 0.300 87 I C -1.793 174.326 176.117 0.003 0.000 1.017 87 I CA -1.040 60.157 61.300 -0.171 0.000 1.098 87 I CB 3.340 41.161 38.000 -0.298 0.000 1.279 87 I HN 0.374 8.559 8.210 -0.042 0.000 0.437 88 F N 2.870 122.782 119.950 -0.063 0.000 2.770 88 F HA 0.411 4.923 4.527 -0.025 0.000 0.313 88 F C -3.126 172.666 175.800 -0.013 0.000 1.154 88 F CA -1.017 56.965 58.000 -0.029 0.000 0.923 88 F CB 2.024 41.012 39.000 -0.021 0.000 1.301 88 F HN -0.036 7.955 8.300 -0.515 0.000 0.449 89 S N -0.261 115.673 115.700 0.391 0.000 2.473 89 S HA 0.444 5.108 4.470 0.125 -0.120 0.307 89 S C 0.818 175.634 174.600 0.360 0.000 1.094 89 S CA -1.560 56.796 58.200 0.260 0.000 1.070 89 S CB 1.690 64.987 63.200 0.161 0.000 1.019 89 S HN 0.059 8.603 8.310 0.391 0.000 0.480 90 T N 3.582 118.313 114.554 0.295 0.000 2.746 90 T HA -0.158 4.353 4.350 0.268 0.000 0.267 90 T C 0.975 175.767 174.700 0.153 0.000 1.039 90 T CA 2.219 64.460 62.100 0.236 0.000 1.142 90 T CB 0.395 69.371 68.868 0.180 0.000 0.866 90 T HN 0.777 9.042 8.240 0.209 0.101 0.444 91 N N 0.740 119.537 118.700 0.162 0.000 2.936 91 N HA 0.377 5.187 4.740 0.116 0.000 0.243 91 N C -1.325 174.284 175.510 0.164 0.000 1.149 91 N CA -2.345 50.801 53.050 0.160 0.000 0.914 91 N CB 0.533 39.150 38.487 0.217 0.000 1.179 91 N HN -0.599 7.883 8.380 0.169 0.000 0.502 92 P HA 0.011 4.625 4.420 0.110 -0.128 0.217 92 P C -1.141 176.186 177.300 0.045 0.000 1.151 92 P CA 1.370 64.522 63.100 0.087 0.000 0.828 92 P CB 0.283 32.020 31.700 0.062 0.000 0.788 93 D N -1.058 119.358 120.400 0.026 0.000 2.144 93 D HA -0.192 4.440 4.640 -0.013 0.000 0.199 93 D C 0.963 177.227 176.300 -0.060 0.000 0.984 93 D CA 2.164 56.158 54.000 -0.011 0.000 0.834 93 D CB -0.567 40.228 40.800 -0.008 0.000 0.955 93 D HN 0.198 8.591 8.370 0.038 0.000 0.465 94 L N -3.481 117.697 121.223 -0.074 0.000 2.130 94 L HA -0.155 4.003 4.340 -0.302 0.000 0.200 94 L C -0.080 176.484 176.870 -0.511 0.000 1.075 94 L CA 1.551 56.212 54.840 -0.299 0.000 0.768 94 L CB 1.189 43.098 42.059 -0.250 0.000 0.933 94 L HN -0.603 7.618 8.230 0.008 0.014 0.451 95 Y N -4.063 116.245 120.300 0.014 0.000 2.787 95 Y HA 0.336 4.890 4.550 0.007 0.000 0.352 95 Y C -2.106 173.807 175.900 0.023 0.000 1.027 95 Y CA -3.111 54.996 58.100 0.013 0.000 1.219 95 Y CB -0.384 38.081 38.460 0.008 0.000 1.110 95 Y HN 0.060 8.343 8.280 0.179 0.104 0.614 96 P HA 0.017 4.506 4.420 0.089 -0.015 0.272 96 P C -1.635 175.718 177.300 0.089 0.000 1.230 96 P CA -0.656 62.493 63.100 0.082 0.000 0.788 96 P CB 1.321 33.045 31.700 0.039 0.000 0.949 97 V N 1.138 121.101 119.914 0.081 0.000 2.407 97 V HA 0.035 4.204 4.120 0.082 0.000 0.278 97 V C -0.515 175.617 176.094 0.063 0.000 1.037 97 V CA -0.486 61.861 62.300 0.077 0.000 0.900 97 V CB 1.045 32.916 31.823 0.080 0.000 0.983 97 V HN -0.018 8.220 8.190 0.079 0.000 0.459 98 R N 5.498 126.035 120.500 0.062 0.000 2.893 98 R HA 0.220 4.586 4.340 0.044 0.000 0.245 98 R C -0.757 175.579 176.300 0.060 0.000 1.192 98 R CA -2.115 54.015 56.100 0.049 0.000 1.077 98 R CB 1.554 31.875 30.300 0.035 0.000 1.253 98 R HN 0.138 8.449 8.270 0.067 0.000 0.505 99 R N -0.633 119.895 120.500 0.047 0.000 2.582 99 R HA 0.045 4.429 4.340 0.074 0.000 0.271 99 R C -0.121 176.201 176.300 0.037 0.000 1.078 99 R CA 0.007 56.138 56.100 0.051 0.000 1.127 99 R CB 0.528 30.850 30.300 0.037 0.000 1.038 99 R HN 0.192 8.484 8.270 0.036 0.000 0.500 100 I N 0.201 120.793 120.570 0.037 0.000 2.662 100 I HA -0.048 4.097 4.170 -0.040 0.000 0.291 100 I C -0.387 175.718 176.117 -0.020 0.000 1.046 100 I CA -0.969 60.320 61.300 -0.018 0.000 1.361 100 I CB 0.000 37.964 38.000 -0.061 0.000 1.429 100 I HN 0.021 8.270 8.210 0.064 0.000 0.558 101 D N 2.839 123.216 120.400 -0.037 0.000 2.619 101 D HA 0.047 4.681 4.640 -0.011 0.000 0.241 101 D C 0.059 176.346 176.300 -0.022 0.000 1.087 101 D CA -0.494 53.493 54.000 -0.021 0.000 0.851 101 D CB 1.798 42.589 40.800 -0.015 0.000 1.474 101 D HN -0.085 8.249 8.370 -0.061 0.000 0.478 102 G N 2.547 111.341 108.800 -0.010 0.000 3.465 102 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.196 102 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.196 102 G C -1.135 173.765 174.900 -0.001 0.000 1.170 102 G CA -0.231 44.866 45.100 -0.005 0.000 0.887 102 G HN 0.147 8.433 8.290 -0.006 0.000 0.444 103 L N 1.502 122.723 121.223 -0.003 0.000 2.350 103 L HA 0.603 4.946 4.340 0.004 0.000 0.260 103 L C -1.452 175.421 176.870 0.005 0.000 1.015 103 L CA -0.622 54.219 54.840 0.002 0.000 0.821 103 L CB 2.311 44.371 42.059 0.002 0.000 1.370 103 L HN -0.405 7.820 8.230 -0.009 0.000 0.416 104 T N 4.057 118.616 114.554 0.008 0.000 2.912 104 T HA 0.264 4.621 4.350 0.012 0.000 0.326 104 T C -0.983 173.725 174.700 0.013 0.000 1.080 104 T CA -0.269 61.838 62.100 0.011 0.000 1.000 104 T CB 0.323 69.197 68.868 0.010 0.000 1.008 104 T HN 0.056 8.301 8.240 0.008 0.000 0.473 105 D N 5.346 125.756 120.400 0.017 0.000 2.385 105 D HA 0.161 4.811 4.640 0.017 0.000 0.254 105 D C -1.114 175.198 176.300 0.019 0.000 1.053 105 D CA -0.610 53.401 54.000 0.019 0.000 0.992 105 D CB 1.456 42.270 40.800 0.024 0.000 1.145 105 D HN 0.163 8.545 8.370 0.019 0.000 0.523 106 V N -1.279 118.646 119.914 0.018 0.000 3.078 106 V HA 0.388 4.519 4.120 0.018 0.000 0.311 106 V C -2.238 173.867 176.094 0.018 0.000 1.138 106 V CA -0.797 61.513 62.300 0.017 0.000 1.007 106 V CB 2.651 34.482 31.823 0.014 0.000 1.045 106 V HN 0.047 8.248 8.190 0.018 0.000 0.432 107 S N 2.184 117.895 115.700 0.017 0.000 2.720 107 S HA 0.327 4.807 4.470 0.016 0.000 0.287 107 S C -1.420 173.189 174.600 0.014 0.000 1.168 107 S CA -0.220 57.990 58.200 0.016 0.000 0.832 107 S CB 0.712 63.924 63.200 0.019 0.000 1.166 107 S HN 0.134 8.453 8.310 0.016 0.000 0.493 108 Q N 0.555 120.363 119.800 0.013 0.000 2.605 108 Q HA 0.577 4.923 4.340 0.010 0.000 0.296 108 Q C -2.062 173.944 176.000 0.010 0.000 1.056 108 Q CA -0.374 55.435 55.803 0.011 0.000 0.778 108 Q CB 1.851 30.595 28.738 0.010 0.000 1.497 108 Q HN 0.080 8.358 8.270 0.014 0.000 0.443 109 I N -1.176 119.399 120.570 0.008 0.000 2.890 109 I HA 0.285 4.459 4.170 0.008 0.000 0.301 109 I C -2.462 173.659 176.117 0.006 0.000 1.579 109 I CA 0.245 61.549 61.300 0.008 0.000 0.959 109 I CB 1.843 39.848 38.000 0.008 0.000 1.368 109 I HN -0.017 8.197 8.210 0.008 0.000 0.536 110 I N 4.086 124.659 120.570 0.005 0.000 2.828 110 I HA 0.502 4.675 4.170 0.004 0.000 0.295 110 I C -2.176 173.943 176.117 0.003 0.000 1.459 110 I CA -0.019 61.284 61.300 0.004 0.000 1.015 110 I CB 2.906 40.909 38.000 0.004 0.000 1.345 110 I HN 0.505 8.718 8.210 0.005 0.000 0.449 111 T N 6.594 121.149 114.554 0.002 0.000 2.923 111 T HA 0.258 4.609 4.350 0.001 0.000 0.311 111 T C -1.641 173.060 174.700 0.001 0.000 1.183 111 T CA -0.637 61.464 62.100 0.002 0.000 1.020 111 T CB 1.536 70.404 68.868 0.001 0.000 1.165 111 T HN -0.272 7.970 8.240 0.003 0.000 0.482 112 V N 3.533 123.448 119.914 0.001 0.000 2.439 112 V HA 0.228 4.349 4.120 0.001 0.000 0.282 112 V C -0.390 175.704 176.094 -0.000 0.000 1.039 112 V CA -0.291 62.009 62.300 0.001 0.000 0.913 112 V CB 1.187 33.011 31.823 0.001 0.000 0.983 112 V HN 0.245 8.435 8.190 0.001 0.000 0.460 113 S N 4.914 120.614 115.700 -0.000 0.000 2.681 113 S HA 0.158 4.628 4.470 -0.001 0.000 0.270 113 S C 0.046 174.645 174.600 -0.001 0.000 1.209 113 S CA -0.349 57.851 58.200 -0.000 0.000 0.988 113 S CB 0.697 63.897 63.200 -0.000 0.000 1.006 113 S HN 0.208 8.518 8.310 0.000 0.000 0.558 114 G N 0.590 109.389 108.800 -0.001 0.000 2.467 114 G HA2 0.166 4.125 3.960 -0.001 0.000 0.257 114 G HA3 0.166 4.125 3.960 -0.001 0.000 0.257 114 G C -1.757 173.143 174.900 -0.001 0.000 1.227 114 G CA -1.050 44.050 45.100 -0.001 0.000 0.835 114 G HN 0.096 8.385 8.290 -0.001 0.000 0.556 115 P HA 0.029 4.449 4.420 -0.000 0.000 0.282 115 P C -0.320 176.980 177.300 -0.001 0.000 1.286 115 P CA -0.909 62.191 63.100 -0.001 0.000 0.777 115 P CB 0.747 32.447 31.700 -0.000 0.000 1.184 116 S N -1.747 113.952 115.700 -0.001 0.000 2.641 116 S HA -0.081 4.388 4.470 -0.001 0.000 0.251 116 S C 0.673 175.273 174.600 -0.001 0.000 1.332 116 S CA 0.157 58.356 58.200 -0.001 0.000 0.968 116 S CB 0.609 63.808 63.200 -0.000 0.000 0.987 116 S HN -0.043 8.266 8.310 -0.000 0.000 0.587 117 S N 0.884 116.584 115.700 -0.001 0.000 2.384 117 S HA 0.108 4.577 4.470 -0.001 0.000 0.217 117 S C 0.482 175.082 174.600 -0.001 0.000 1.041 117 S CA 0.640 58.839 58.200 -0.001 0.000 0.948 117 S CB -0.179 63.021 63.200 -0.001 0.000 0.872 117 S HN 0.138 8.447 8.310 -0.001 0.000 0.512 118 G N 0.000 108.800 108.800 -0.001 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 118 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 118 G HN 0.000 8.290 8.290 -0.001 0.000 0.925