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 2dl1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEPA EIKIIREAYK KAFLFVNKGL NTDELGQKEE AKNYYKQGIG DATA SEQUENCE HLLRGISISS KESEHTGPGW ESARQMQQKM KETLQNVRTR LEILEKGLAT DATA SEQUENCE SLQNDLQEVP 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 3.970 3.960 0.017 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.109 45.100 0.016 0.000 0.502 2 S N -0.662 115.047 115.700 0.014 0.000 3.084 2 S HA 0.207 4.684 4.470 0.013 0.000 0.262 2 S C 0.019 174.625 174.600 0.010 0.000 1.081 2 S CA -0.007 58.201 58.200 0.013 0.000 0.855 2 S CB 0.871 64.080 63.200 0.014 0.000 0.857 2 S HN -0.305 8.014 8.310 0.015 0.000 0.449 3 S N -0.793 114.913 115.700 0.010 0.000 3.155 3 S HA -0.095 4.381 4.470 0.009 0.000 0.857 3 S C -0.952 173.652 174.600 0.006 0.000 1.046 3 S CA -0.054 58.151 58.200 0.009 0.000 1.228 3 S CB 0.554 63.759 63.200 0.009 0.000 0.867 3 S HN -0.326 7.991 8.310 0.012 0.000 0.250 4 G N 3.481 112.284 108.800 0.005 0.000 2.892 4 G HA2 0.106 4.067 3.960 0.003 0.000 0.184 4 G HA3 0.106 4.066 3.960 0.001 0.000 0.184 4 G C -1.706 173.196 174.900 0.002 0.000 1.238 4 G CA 0.439 45.541 45.100 0.003 0.000 0.722 4 G HN 0.410 8.703 8.290 0.006 0.000 0.777 5 S N -1.024 114.678 115.700 0.002 0.000 2.560 5 S HA 0.058 4.531 4.470 0.004 0.000 0.283 5 S C -1.262 173.341 174.600 0.005 0.000 1.141 5 S CA -0.261 57.940 58.200 0.003 0.000 0.902 5 S CB 1.490 64.690 63.200 0.000 0.000 1.104 5 S HN -0.595 7.716 8.310 0.002 0.000 0.454 6 S N 4.320 120.025 115.700 0.008 0.000 3.065 6 S HA -0.003 4.475 4.470 0.014 0.000 0.311 6 S C -0.386 174.222 174.600 0.013 0.000 1.204 6 S CA 0.485 58.693 58.200 0.013 0.000 1.040 6 S CB -0.384 62.825 63.200 0.016 0.000 1.436 6 S HN 0.506 8.821 8.310 0.008 0.000 0.532 7 G N 4.270 113.076 108.800 0.010 0.000 2.625 7 G HA2 0.198 4.168 3.960 0.016 0.000 0.215 7 G HA3 0.198 4.159 3.960 0.002 0.000 0.215 7 G C -0.367 174.535 174.900 0.004 0.000 1.465 7 G CA 0.451 45.556 45.100 0.008 0.000 0.567 7 G HN -0.113 8.181 8.290 0.007 0.000 1.088 8 E N 1.267 121.459 120.200 -0.014 0.000 2.390 8 E HA 0.219 4.534 4.350 -0.058 0.000 0.261 8 E C -0.794 175.799 176.600 -0.011 0.000 1.076 8 E CA -1.616 54.760 56.400 -0.040 0.000 0.905 8 E CB 0.105 29.765 29.700 -0.066 0.000 0.984 8 E HN -0.186 8.166 8.360 -0.014 0.000 0.427 9 P HA -0.104 4.395 4.420 0.132 0.000 0.239 9 P C 0.016 177.353 177.300 0.063 0.000 1.184 9 P CA 0.591 63.733 63.100 0.070 0.000 0.760 9 P CB 0.142 31.895 31.700 0.089 0.000 0.884 10 A N -2.289 120.532 122.820 0.001 0.000 3.250 10 A HA -0.431 3.888 4.320 -0.000 0.000 0.237 10 A C 1.283 178.865 177.584 -0.003 0.000 0.676 10 A CA 2.046 54.090 52.037 0.012 0.000 1.294 10 A CB -1.606 17.423 19.000 0.049 0.000 1.250 10 A HN 0.200 8.222 8.150 -0.032 0.109 0.686 11 E N -0.553 119.652 120.200 0.007 0.000 2.028 11 E HA -0.211 4.163 4.350 0.040 0.000 0.190 11 E C 1.818 178.326 176.600 -0.154 0.000 0.984 11 E CA 2.874 59.276 56.400 0.003 0.000 0.800 11 E CB 0.096 29.897 29.700 0.168 0.000 0.758 11 E HN -0.373 7.889 8.360 0.047 0.126 0.448 12 I N -1.202 119.138 120.570 -0.384 0.000 2.179 12 I HA -0.395 3.472 4.170 -0.506 0.000 0.242 12 I C 1.326 177.304 176.117 -0.232 0.000 1.088 12 I CA 3.708 64.721 61.300 -0.478 0.000 1.357 12 I CB -0.606 36.965 38.000 -0.715 0.000 1.051 12 I HN -0.289 7.666 8.210 -0.424 0.000 0.409 13 K N -1.242 119.058 120.400 -0.167 0.000 2.228 13 K HA -0.285 3.983 4.320 -0.088 0.000 0.205 13 K C 1.551 178.125 176.600 -0.043 0.000 1.045 13 K CA 2.952 59.187 56.287 -0.087 0.000 0.931 13 K CB -1.535 30.930 32.500 -0.057 0.000 0.727 13 K HN 0.336 8.475 8.250 -0.184 0.000 0.458 14 I N -2.000 118.547 120.570 -0.037 0.000 2.584 14 I HA -0.299 3.884 4.170 0.022 0.000 0.255 14 I C 1.502 177.634 176.117 0.025 0.000 1.145 14 I CA 2.804 64.108 61.300 0.007 0.000 1.462 14 I CB 0.314 38.326 38.000 0.020 0.000 1.102 14 I HN -0.699 7.328 8.210 -0.062 0.146 0.433 15 I N 0.727 121.290 120.570 -0.012 0.000 2.353 15 I HA -0.467 3.740 4.170 0.063 0.000 0.248 15 I C 1.485 177.639 176.117 0.062 0.000 1.119 15 I CA 3.684 64.995 61.300 0.017 0.000 1.417 15 I CB -0.403 37.567 38.000 -0.051 0.000 1.078 15 I HN -0.171 7.883 8.210 -0.065 0.117 0.421 16 R N -1.474 119.036 120.500 0.016 0.000 2.237 16 R HA -0.227 4.182 4.340 0.114 0.000 0.219 16 R C 1.066 177.421 176.300 0.092 0.000 1.080 16 R CA 2.729 58.865 56.100 0.059 0.000 0.995 16 R CB -0.338 29.957 30.300 -0.007 0.000 0.875 16 R HN 0.197 8.443 8.270 -0.041 0.000 0.462 17 E N -0.438 119.806 120.200 0.073 0.000 2.110 17 E HA -0.070 4.305 4.350 0.042 0.000 0.193 17 E C 1.402 178.058 176.600 0.094 0.000 0.950 17 E CA 1.775 58.214 56.400 0.064 0.000 0.840 17 E CB 0.428 30.159 29.700 0.051 0.000 0.809 17 E HN -0.663 7.571 8.360 0.058 0.161 0.465 18 A N 0.043 122.945 122.820 0.136 0.000 2.024 18 A HA -0.230 4.211 4.320 0.201 0.000 0.220 18 A C 1.891 179.612 177.584 0.230 0.000 1.164 18 A CA 2.690 54.841 52.037 0.189 0.000 0.643 18 A CB -0.492 18.622 19.000 0.191 0.000 0.806 18 A HN 0.035 8.257 8.150 0.120 0.000 0.451 19 Y N -0.793 119.568 120.300 0.102 0.000 2.286 19 Y HA -0.323 4.353 4.550 0.211 0.000 0.293 19 Y C 1.476 177.482 175.900 0.176 0.000 1.124 19 Y CA 2.205 60.395 58.100 0.151 0.000 1.178 19 Y CB 0.032 38.545 38.460 0.088 0.000 1.010 19 Y HN -0.371 8.043 8.280 0.288 0.039 0.536 20 K N -0.545 119.801 120.400 -0.091 0.000 1.991 20 K HA -0.352 3.736 4.320 -0.387 0.000 0.207 20 K C 2.210 178.756 176.600 -0.089 0.000 1.045 20 K CA 3.132 59.304 56.287 -0.191 0.000 0.937 20 K CB -0.115 32.321 32.500 -0.106 0.000 0.720 20 K HN -0.686 7.505 8.250 0.057 0.093 0.438 21 K N -2.031 118.325 120.400 -0.073 0.000 2.103 21 K HA -0.288 3.991 4.320 -0.068 0.000 0.207 21 K C 2.241 178.804 176.600 -0.063 0.000 1.048 21 K CA 3.131 59.342 56.287 -0.126 0.000 0.930 21 K CB -0.286 31.997 32.500 -0.363 0.000 0.716 21 K HN -0.047 8.172 8.250 -0.052 0.000 0.444 22 A N -1.903 120.915 122.820 -0.003 0.000 1.972 22 A HA -0.197 4.209 4.320 0.144 0.000 0.219 22 A C 1.235 178.848 177.584 0.048 0.000 1.169 22 A CA 2.760 54.861 52.037 0.106 0.000 0.635 22 A CB -0.489 18.627 19.000 0.192 0.000 0.810 22 A HN -0.403 7.746 8.150 0.020 0.013 0.446 23 F N -3.006 116.911 119.950 -0.055 0.000 2.619 23 F HA -0.078 4.450 4.527 0.001 0.000 0.293 23 F C 0.949 176.704 175.800 -0.075 0.000 1.119 23 F CA 2.332 60.284 58.000 -0.081 0.000 1.445 23 F CB 1.278 40.129 39.000 -0.248 0.000 1.119 23 F HN -0.931 7.338 8.300 0.151 0.122 0.573 24 L N 1.574 122.835 121.223 0.064 0.000 2.005 24 L HA -0.263 4.042 4.340 -0.059 0.000 0.207 24 L C 1.076 177.887 176.870 -0.098 0.000 1.072 24 L CA 3.490 58.294 54.840 -0.061 0.000 0.744 24 L CB -0.713 41.254 42.059 -0.154 0.000 0.895 24 L HN 0.332 8.394 8.230 0.055 0.201 0.433 25 F N -2.395 117.540 119.950 -0.024 0.000 2.451 25 F HA -0.282 4.286 4.527 0.067 0.000 0.299 25 F C 2.348 178.131 175.800 -0.028 0.000 1.101 25 F CA 4.220 62.240 58.000 0.033 0.000 1.436 25 F CB -0.383 38.672 39.000 0.092 0.000 1.074 25 F HN -0.491 7.958 8.300 0.249 0.000 0.553 26 V N 0.125 120.104 119.914 0.109 0.000 2.255 26 V HA -0.580 3.600 4.120 0.100 0.000 0.243 26 V C 1.407 177.493 176.094 -0.014 0.000 1.038 26 V CA 4.719 67.046 62.300 0.046 0.000 1.008 26 V CB -0.339 31.448 31.823 -0.060 0.000 0.645 26 V HN -0.456 7.641 8.190 0.106 0.156 0.449 27 N N -1.498 117.193 118.700 -0.015 0.000 2.417 27 N HA -0.317 4.424 4.740 0.001 0.000 0.187 27 N C 2.447 177.868 175.510 -0.149 0.000 1.027 27 N CA 2.912 55.938 53.050 -0.040 0.000 0.891 27 N CB -0.322 38.151 38.487 -0.023 0.000 0.956 27 N HN -0.429 7.961 8.380 0.017 0.000 0.442 28 K N -0.531 119.707 120.400 -0.270 0.000 2.099 28 K HA -0.053 4.013 4.320 -0.422 0.000 0.203 28 K C 1.777 177.951 176.600 -0.710 0.000 1.047 28 K CA 2.637 58.595 56.287 -0.548 0.000 0.963 28 K CB -0.064 31.957 32.500 -0.797 0.000 0.759 28 K HN -0.790 7.161 8.250 -0.210 0.173 0.451 29 G N -0.260 108.140 108.800 -0.666 0.000 2.469 29 G HA2 -0.298 3.199 3.960 -0.772 0.000 0.219 29 G HA3 -0.298 2.895 3.960 -1.279 0.000 0.219 29 G C 1.274 176.015 174.900 -0.264 0.000 1.150 29 G CA 2.126 46.770 45.100 -0.759 0.000 0.763 29 G HN -0.533 7.392 8.290 -0.487 0.073 0.561 30 L N 0.255 121.456 121.223 -0.036 0.000 2.017 30 L HA -0.333 4.131 4.340 0.206 0.000 0.208 30 L C 2.259 179.123 176.870 -0.009 0.000 1.073 30 L CA 2.444 57.331 54.840 0.078 0.000 0.745 30 L CB -0.416 41.683 42.059 0.067 0.000 0.894 30 L HN -0.393 7.792 8.230 -0.062 0.007 0.432 31 N N -1.842 116.801 118.700 -0.094 0.000 2.013 31 N HA -0.324 4.547 4.740 -0.052 -0.162 0.195 31 N C 1.970 177.435 175.510 -0.075 0.000 1.051 31 N CA 3.068 56.064 53.050 -0.091 0.000 0.851 31 N CB 0.041 38.446 38.487 -0.137 0.000 1.044 31 N HN -0.674 7.621 8.380 -0.143 0.000 0.422 32 T N 0.840 115.317 114.554 -0.128 0.000 2.594 32 T HA -0.529 3.800 4.350 -0.034 0.000 0.266 32 T C 1.642 176.345 174.700 0.005 0.000 1.070 32 T CA 4.558 66.626 62.100 -0.054 0.000 1.166 32 T CB -1.088 67.759 68.868 -0.035 0.000 0.862 32 T HN -0.309 7.787 8.240 -0.241 0.000 0.436 33 D N 0.591 121.009 120.400 0.030 0.000 2.149 33 D HA -0.436 4.251 4.640 0.077 0.000 0.194 33 D C 1.729 178.053 176.300 0.040 0.000 1.001 33 D CA 3.335 57.375 54.000 0.067 0.000 0.849 33 D CB 0.143 41.013 40.800 0.117 0.000 0.939 33 D HN -0.540 7.840 8.370 0.015 0.000 0.449 34 E N -1.298 118.916 120.200 0.023 0.000 2.106 34 E HA -0.240 4.121 4.350 0.019 0.000 0.192 34 E C 1.887 178.493 176.600 0.010 0.000 0.984 34 E CA 2.284 58.693 56.400 0.014 0.000 0.806 34 E CB -0.254 29.449 29.700 0.004 0.000 0.750 34 E HN -0.408 7.855 8.360 0.016 0.107 0.458 35 L N -1.174 120.052 121.223 0.005 0.000 2.141 35 L HA -0.166 4.175 4.340 0.003 0.000 0.209 35 L C 1.302 178.180 176.870 0.014 0.000 1.094 35 L CA 1.373 56.216 54.840 0.005 0.000 0.763 35 L CB 0.450 42.509 42.059 0.001 0.000 0.908 35 L HN -0.239 7.895 8.230 -0.001 0.095 0.437 36 G N -4.489 104.324 108.800 0.022 0.000 2.155 36 G HA2 -0.251 3.726 3.960 0.028 0.000 0.135 36 G HA3 -0.251 3.722 3.960 0.021 0.000 0.135 36 G C -0.801 174.118 174.900 0.033 0.000 1.023 36 G CA -0.543 44.572 45.100 0.026 0.000 0.688 36 G HN -0.115 8.071 8.290 0.024 0.118 0.499 37 Q N -0.378 119.447 119.800 0.041 0.000 2.644 37 Q HA 0.407 4.774 4.340 0.044 0.000 0.245 37 Q C -0.503 175.539 176.000 0.069 0.000 1.064 37 Q CA -3.154 52.681 55.803 0.052 0.000 0.860 37 Q CB -1.048 27.726 28.738 0.060 0.000 1.145 37 Q HN -0.504 7.790 8.270 0.040 0.000 0.515 38 K N 3.568 124.007 120.400 0.065 0.000 2.002 38 K HA -0.419 3.962 4.320 0.101 0.000 0.209 38 K C 1.349 178.000 176.600 0.086 0.000 1.048 38 K CA 3.864 60.199 56.287 0.081 0.000 0.930 38 K CB -0.357 32.181 32.500 0.063 0.000 0.714 38 K HN 0.141 8.422 8.250 0.052 0.000 0.438 39 E N -1.427 118.809 120.200 0.061 0.000 2.045 39 E HA -0.534 3.844 4.350 0.046 0.000 0.212 39 E C 1.840 178.472 176.600 0.053 0.000 1.039 39 E CA 3.580 60.008 56.400 0.048 0.000 0.860 39 E CB -1.357 28.361 29.700 0.029 0.000 0.776 39 E HN 0.509 8.900 8.360 0.051 0.000 0.467 40 E N 0.857 121.093 120.200 0.059 0.000 2.065 40 E HA -0.427 3.908 4.350 -0.026 0.000 0.201 40 E C 2.081 178.776 176.600 0.158 0.000 1.016 40 E CA 2.626 59.068 56.400 0.070 0.000 0.818 40 E CB -0.342 29.447 29.700 0.148 0.000 0.749 40 E HN -0.292 8.103 8.360 0.058 0.000 0.453 41 A N -0.682 122.246 122.820 0.180 0.000 1.903 41 A HA -0.348 4.005 4.320 0.056 0.000 0.219 41 A C 2.229 179.875 177.584 0.103 0.000 1.191 41 A CA 3.173 55.278 52.037 0.114 0.000 0.638 41 A CB -0.657 18.441 19.000 0.163 0.000 0.823 41 A HN -0.201 8.037 8.150 0.147 0.000 0.451 42 K N -3.239 117.276 120.400 0.191 0.000 2.097 42 K HA -0.402 4.159 4.320 0.401 0.000 0.206 42 K C 2.228 178.907 176.600 0.133 0.000 1.049 42 K CA 3.659 60.081 56.287 0.224 0.000 0.933 42 K CB -0.260 32.319 32.500 0.132 0.000 0.717 42 K HN 0.205 8.467 8.250 0.155 0.081 0.442 43 N N -0.559 118.158 118.700 0.028 0.000 2.106 43 N HA -0.253 4.464 4.740 -0.039 0.000 0.188 43 N C 2.008 177.461 175.510 -0.095 0.000 1.029 43 N CA 2.706 55.716 53.050 -0.067 0.000 0.848 43 N CB -0.305 38.086 38.487 -0.159 0.000 1.007 43 N HN -0.581 7.707 8.380 0.028 0.109 0.423 44 Y N -0.341 119.895 120.300 -0.107 0.000 2.081 44 Y HA -0.501 4.059 4.550 0.016 0.000 0.280 44 Y C 2.480 178.303 175.900 -0.129 0.000 1.163 44 Y CA 4.551 62.572 58.100 -0.131 0.000 1.135 44 Y CB -0.285 37.998 38.460 -0.294 0.000 0.970 44 Y HN 0.056 8.314 8.280 -0.037 0.000 0.498 45 Y N -4.479 115.936 120.300 0.193 0.000 2.274 45 Y HA -0.399 4.209 4.550 0.097 0.000 0.290 45 Y C 2.254 178.172 175.900 0.030 0.000 1.145 45 Y CA 3.079 61.234 58.100 0.092 0.000 1.203 45 Y CB -1.123 37.373 38.460 0.061 0.000 0.984 45 Y HN -0.236 7.924 8.280 -0.200 0.000 0.533 46 K N -2.274 118.208 120.400 0.136 0.000 2.280 46 K HA -0.320 4.031 4.320 0.051 0.000 0.202 46 K C 2.128 178.706 176.600 -0.037 0.000 1.047 46 K CA 2.824 59.133 56.287 0.037 0.000 0.942 46 K CB -0.488 32.013 32.500 0.002 0.000 0.739 46 K HN -0.482 7.727 8.250 0.134 0.121 0.457 47 Q N -1.868 117.885 119.800 -0.079 0.000 2.178 47 Q HA -0.010 4.199 4.340 -0.218 0.000 0.195 47 Q C 2.188 178.147 176.000 -0.069 0.000 0.960 47 Q CA 2.166 57.847 55.803 -0.204 0.000 0.843 47 Q CB 0.862 29.299 28.738 -0.502 0.000 0.927 47 Q HN -0.597 7.485 8.270 -0.041 0.163 0.487 48 G N 0.122 108.948 108.800 0.044 0.000 2.475 48 G HA2 -0.303 3.813 3.960 0.260 0.000 0.220 48 G HA3 -0.303 3.762 3.960 0.174 0.000 0.220 48 G C 1.097 176.067 174.900 0.117 0.000 1.125 48 G CA 2.140 47.338 45.100 0.163 0.000 0.755 48 G HN -0.156 8.162 8.290 0.046 0.000 0.565 49 I N 1.324 121.937 120.570 0.071 0.000 2.208 49 I HA -0.512 3.683 4.170 0.042 0.000 0.245 49 I C 1.725 177.847 176.117 0.008 0.000 1.097 49 I CA 3.732 65.055 61.300 0.038 0.000 1.363 49 I CB -0.185 37.832 38.000 0.028 0.000 1.051 49 I HN -0.130 8.108 8.210 0.079 0.019 0.413 50 G N -1.552 107.218 108.800 -0.050 0.000 2.453 50 G HA2 -0.322 3.589 3.960 -0.082 0.000 0.215 50 G HA3 -0.322 3.508 3.960 -0.217 0.000 0.215 50 G C 1.383 176.221 174.900 -0.102 0.000 1.201 50 G CA 2.110 47.137 45.100 -0.122 0.000 0.784 50 G HN -0.435 7.716 8.290 -0.061 0.102 0.545 51 H N 2.860 121.923 119.070 -0.013 0.000 2.353 51 H HA -0.356 4.215 4.556 0.024 0.000 0.298 51 H C 2.636 177.997 175.328 0.056 0.000 1.103 51 H CA 3.710 59.773 56.048 0.026 0.000 1.293 51 H CB -0.252 29.538 29.762 0.046 0.000 1.372 51 H HN -0.740 7.444 8.280 -0.160 0.000 0.501 52 L N -2.491 118.832 121.223 0.167 0.000 2.013 52 L HA -0.390 4.052 4.340 0.170 0.000 0.212 52 L C 2.426 179.355 176.870 0.098 0.000 1.073 52 L CA 3.172 58.089 54.840 0.129 0.000 0.753 52 L CB -0.445 41.661 42.059 0.078 0.000 0.890 52 L HN -0.306 8.006 8.230 0.155 0.011 0.432 53 L N -2.997 118.262 121.223 0.060 0.000 2.005 53 L HA -0.454 3.913 4.340 0.046 0.000 0.207 53 L C 1.955 178.855 176.870 0.049 0.000 1.072 53 L CA 2.663 57.529 54.840 0.042 0.000 0.744 53 L CB -0.859 41.209 42.059 0.015 0.000 0.895 53 L HN -0.617 7.560 8.230 0.044 0.080 0.433 54 R N -1.008 119.517 120.500 0.042 0.000 2.154 54 R HA -0.439 3.920 4.340 0.033 0.000 0.248 54 R C 1.509 177.855 176.300 0.076 0.000 1.155 54 R CA 2.976 59.105 56.100 0.048 0.000 0.979 54 R CB -0.207 30.119 30.300 0.044 0.000 0.869 54 R HN -0.308 7.977 8.270 0.024 0.000 0.452 55 G N -5.076 103.785 108.800 0.101 0.000 2.539 55 G HA2 0.019 4.037 3.960 0.096 0.000 0.215 55 G HA3 0.019 4.062 3.960 0.137 0.000 0.215 55 G C 0.424 175.377 174.900 0.088 0.000 1.141 55 G CA 0.324 45.489 45.100 0.107 0.000 0.806 55 G HN -0.538 7.682 8.290 0.111 0.137 0.533 56 I N -0.166 120.453 120.570 0.081 0.000 3.419 56 I HA -0.178 4.035 4.170 0.071 0.000 0.286 56 I C -0.032 176.122 176.117 0.061 0.000 1.268 56 I CA 1.001 62.342 61.300 0.069 0.000 1.414 56 I CB 0.544 38.581 38.000 0.062 0.000 1.074 56 I HN -0.399 7.741 8.210 0.083 0.119 0.457 57 S N 0.070 115.804 115.700 0.058 0.000 2.738 57 S HA 0.112 4.611 4.470 0.049 0.000 0.227 57 S C -0.727 173.910 174.600 0.061 0.000 1.311 57 S CA -0.383 57.848 58.200 0.051 0.000 1.249 57 S CB -0.994 62.229 63.200 0.038 0.000 1.030 57 S HN 0.008 8.309 8.310 0.060 0.045 0.512 58 I N 0.856 121.473 120.570 0.079 0.000 2.693 58 I HA 0.150 4.373 4.170 0.089 0.000 0.303 58 I C 0.170 176.359 176.117 0.120 0.000 1.025 58 I CA -1.643 59.718 61.300 0.101 0.000 1.086 58 I CB 2.842 40.911 38.000 0.114 0.000 1.268 58 I HN -0.846 7.341 8.210 0.080 0.071 0.440 59 S N 5.096 120.879 115.700 0.138 0.000 3.455 59 S HA 0.020 4.545 4.470 0.091 0.000 0.288 59 S C 0.281 174.988 174.600 0.179 0.000 1.231 59 S CA 0.171 58.450 58.200 0.132 0.000 1.031 59 S CB -1.201 62.072 63.200 0.123 0.000 1.570 59 S HN 0.341 8.733 8.310 0.138 0.000 0.519 60 S N 3.582 119.366 115.700 0.141 0.000 2.582 60 S HA 0.144 4.704 4.470 0.151 0.000 0.249 60 S C -0.932 173.636 174.600 -0.053 0.000 1.072 60 S CA 0.180 58.446 58.200 0.110 0.000 1.115 60 S CB 0.043 63.353 63.200 0.184 0.000 0.790 60 S HN -0.310 8.040 8.310 0.112 0.027 0.459 61 K N 0.484 120.850 120.400 -0.056 0.000 2.604 61 K HA 0.293 4.548 4.320 -0.108 0.000 0.247 61 K C -1.353 175.188 176.600 -0.098 0.000 0.956 61 K CA -0.457 55.782 56.287 -0.080 0.000 0.896 61 K CB 0.660 33.139 32.500 -0.035 0.000 1.131 61 K HN -0.467 7.677 8.250 -0.006 0.102 0.440 62 E N 3.657 123.764 120.200 -0.155 0.000 2.304 62 E HA 0.232 4.498 4.350 -0.140 0.000 0.277 62 E C -0.133 176.364 176.600 -0.171 0.000 0.898 62 E CA 0.038 56.333 56.400 -0.175 0.000 0.764 62 E CB 3.308 32.857 29.700 -0.251 0.000 1.216 62 E HN 0.346 8.593 8.360 -0.188 0.000 0.419 63 S N 4.549 120.163 115.700 -0.143 0.000 2.667 63 S HA 0.151 4.560 4.470 -0.101 0.000 0.251 63 S C -0.593 173.936 174.600 -0.119 0.000 1.075 63 S CA 0.622 58.755 58.200 -0.111 0.000 1.130 63 S CB -0.123 63.029 63.200 -0.080 0.000 0.795 63 S HN 0.262 8.490 8.310 -0.137 0.000 0.462 64 E N -1.246 118.854 120.200 -0.167 0.000 3.545 64 E HA 0.028 4.322 4.350 -0.092 0.000 0.137 64 E C -1.338 175.160 176.600 -0.169 0.000 0.961 64 E CA -0.108 56.201 56.400 -0.151 0.000 1.550 64 E CB -0.775 28.831 29.700 -0.157 0.000 1.080 64 E HN -0.205 7.920 8.360 -0.208 0.110 0.368 65 H N 2.633 121.595 119.070 -0.179 0.000 2.418 65 H HA 0.291 4.778 4.556 -0.115 0.000 0.238 65 H C -0.883 174.329 175.328 -0.192 0.000 1.403 65 H CA -0.794 55.105 56.048 -0.249 0.000 1.419 65 H CB 0.164 29.544 29.762 -0.636 0.000 1.463 65 H HN -0.030 8.188 8.280 -0.104 0.000 0.515 66 T N 0.967 115.563 114.554 0.070 0.000 3.016 66 T HA 0.182 4.550 4.350 0.029 0.000 0.335 66 T C -0.529 174.235 174.700 0.106 0.000 1.176 66 T CA -0.689 61.444 62.100 0.056 0.000 0.987 66 T CB -0.614 68.273 68.868 0.032 0.000 1.073 66 T HN -0.066 8.227 8.240 0.089 0.000 0.547 67 G N 4.176 113.068 108.800 0.152 0.000 2.690 67 G HA2 0.397 4.427 3.960 0.115 0.000 0.293 67 G HA3 0.397 4.487 3.960 0.216 0.000 0.293 67 G C -2.191 172.800 174.900 0.152 0.000 1.399 67 G CA -1.151 44.048 45.100 0.166 0.000 0.890 67 G HN -0.582 7.799 8.290 0.152 0.000 0.485 68 P HA 0.021 4.479 4.420 0.063 0.000 0.221 68 P C 1.234 178.562 177.300 0.047 0.000 1.150 68 P CA 1.119 64.256 63.100 0.062 0.000 0.800 68 P CB 0.703 32.424 31.700 0.035 0.000 0.787 69 G N -2.066 106.748 108.800 0.024 0.000 2.432 69 G HA2 -0.179 3.738 3.960 -0.071 0.000 0.219 69 G HA3 -0.179 3.704 3.960 -0.128 0.000 0.219 69 G C 1.254 176.087 174.900 -0.112 0.000 1.135 69 G CA 1.326 46.382 45.100 -0.073 0.000 0.767 69 G HN 0.412 8.705 8.290 0.044 0.024 0.550 70 W N -0.300 120.957 121.300 -0.072 0.000 2.519 70 W HA -0.175 4.428 4.660 -0.097 0.000 0.266 70 W C 1.507 177.991 176.519 -0.058 0.000 1.253 70 W CA 2.148 59.443 57.345 -0.084 0.000 1.274 70 W CB 0.177 29.575 29.460 -0.104 0.000 1.114 70 W HN -0.650 7.647 8.180 0.223 0.016 0.596 71 E N 0.155 120.448 120.200 0.155 0.000 2.006 71 E HA -0.342 4.068 4.350 0.101 0.000 0.192 71 E C 2.447 179.065 176.600 0.030 0.000 0.993 71 E CA 3.291 59.742 56.400 0.085 0.000 0.808 71 E CB -0.452 29.281 29.700 0.055 0.000 0.764 71 E HN -0.540 7.737 8.360 0.140 0.167 0.449 72 S N -0.360 115.335 115.700 -0.007 0.000 2.383 72 S HA -0.287 4.158 4.470 -0.041 0.000 0.229 72 S C 1.990 176.540 174.600 -0.082 0.000 1.030 72 S CA 3.230 61.403 58.200 -0.045 0.000 1.002 72 S CB -0.141 63.030 63.200 -0.049 0.000 0.829 72 S HN -0.729 7.580 8.310 -0.003 0.000 0.467 73 A N 0.917 123.685 122.820 -0.088 0.000 1.877 73 A HA -0.274 3.951 4.320 -0.157 0.000 0.216 73 A C 1.644 179.188 177.584 -0.066 0.000 1.186 73 A CA 2.932 54.895 52.037 -0.125 0.000 0.620 73 A CB -0.786 18.076 19.000 -0.229 0.000 0.822 73 A HN -0.581 7.507 8.150 -0.076 0.017 0.443 74 R N -2.070 118.446 120.500 0.028 0.000 2.120 74 R HA -0.384 4.001 4.340 0.075 0.000 0.234 74 R C 2.432 178.719 176.300 -0.021 0.000 1.123 74 R CA 3.431 59.561 56.100 0.050 0.000 0.975 74 R CB -0.216 30.141 30.300 0.094 0.000 0.866 74 R HN -0.362 7.948 8.270 0.067 0.000 0.446 75 Q N -0.683 119.083 119.800 -0.057 0.000 1.990 75 Q HA -0.271 4.038 4.340 -0.052 0.000 0.200 75 Q C 2.531 178.424 176.000 -0.178 0.000 0.980 75 Q CA 3.156 58.906 55.803 -0.088 0.000 0.832 75 Q CB -0.002 28.687 28.738 -0.082 0.000 0.897 75 Q HN -0.677 7.447 8.270 -0.047 0.118 0.427 76 M N -0.817 118.583 119.600 -0.333 0.000 2.108 76 M HA -0.447 3.536 4.480 -0.829 0.000 0.261 76 M C 1.901 177.934 176.300 -0.446 0.000 1.066 76 M CA 3.718 58.573 55.300 -0.741 0.000 1.107 76 M CB -0.558 31.327 32.600 -1.192 0.000 1.356 76 M HN -0.564 7.558 8.290 -0.280 0.000 0.406 77 Q N -0.651 119.019 119.800 -0.216 0.000 2.077 77 Q HA -0.442 3.881 4.340 -0.029 0.000 0.206 77 Q C 2.703 178.697 176.000 -0.009 0.000 0.989 77 Q CA 3.295 59.062 55.803 -0.060 0.000 0.853 77 Q CB -0.110 28.626 28.738 -0.003 0.000 0.907 77 Q HN -0.239 7.904 8.270 -0.198 0.007 0.418 78 Q N -1.524 118.265 119.800 -0.019 0.000 2.096 78 Q HA -0.383 3.974 4.340 0.028 0.000 0.204 78 Q C 2.167 178.196 176.000 0.049 0.000 0.982 78 Q CA 3.425 59.237 55.803 0.015 0.000 0.850 78 Q CB -0.276 28.466 28.738 0.006 0.000 0.901 78 Q HN -0.579 7.665 8.270 -0.044 0.000 0.422 79 K N -0.033 120.395 120.400 0.046 0.000 2.034 79 K HA -0.410 4.001 4.320 0.151 0.000 0.214 79 K C 2.185 178.936 176.600 0.251 0.000 1.051 79 K CA 3.126 59.515 56.287 0.169 0.000 0.931 79 K CB -0.373 32.254 32.500 0.212 0.000 0.715 79 K HN -0.650 7.485 8.250 -0.033 0.095 0.446 80 M N -1.342 118.411 119.600 0.255 0.000 2.082 80 M HA -0.465 4.143 4.480 0.214 0.000 0.258 80 M C 2.069 178.435 176.300 0.110 0.000 1.071 80 M CA 4.021 59.444 55.300 0.204 0.000 1.103 80 M CB -0.215 32.502 32.600 0.196 0.000 1.307 80 M HN -0.632 7.785 8.290 0.211 0.000 0.409 81 K N -2.578 117.874 120.400 0.087 0.000 2.304 81 K HA -0.400 3.950 4.320 0.050 0.000 0.204 81 K C 2.884 179.515 176.600 0.052 0.000 1.044 81 K CA 3.179 59.501 56.287 0.058 0.000 0.932 81 K CB -0.332 32.197 32.500 0.048 0.000 0.735 81 K HN -0.579 7.724 8.250 0.089 0.000 0.468 82 E N -2.348 117.894 120.200 0.071 0.000 2.166 82 E HA -0.006 4.371 4.350 0.045 0.000 0.192 82 E C 2.117 178.750 176.600 0.055 0.000 0.967 82 E CA 1.893 58.331 56.400 0.063 0.000 0.840 82 E CB 0.260 30.007 29.700 0.079 0.000 0.795 82 E HN -0.499 7.732 8.360 0.094 0.186 0.470 83 T N 3.310 117.904 114.554 0.066 0.000 2.737 83 T HA -0.320 4.039 4.350 0.015 0.000 0.265 83 T C 1.857 176.541 174.700 -0.027 0.000 1.038 83 T CA 4.415 66.517 62.100 0.004 0.000 1.144 83 T CB 0.303 69.110 68.868 -0.101 0.000 0.866 83 T HN -0.011 8.188 8.240 0.103 0.103 0.434 84 L N 0.808 122.025 121.223 -0.010 0.000 1.963 84 L HA -0.451 3.876 4.340 -0.022 0.000 0.220 84 L C 0.672 177.532 176.870 -0.017 0.000 1.076 84 L CA 3.902 58.736 54.840 -0.011 0.000 0.772 84 L CB -0.460 41.605 42.059 0.010 0.000 0.892 84 L HN 0.419 8.549 8.230 0.012 0.108 0.435 85 Q N -3.637 116.161 119.800 -0.005 0.000 2.268 85 Q HA -0.451 3.883 4.340 -0.011 0.000 0.210 85 Q C 2.458 178.445 176.000 -0.022 0.000 0.988 85 Q CA 2.827 58.625 55.803 -0.009 0.000 0.883 85 Q CB -0.884 27.855 28.738 0.002 0.000 0.911 85 Q HN 0.220 8.494 8.270 0.007 0.000 0.430 86 N N -0.680 118.005 118.700 -0.026 0.000 2.368 86 N HA -0.049 4.670 4.740 -0.035 0.000 0.176 86 N C 2.061 177.523 175.510 -0.080 0.000 1.021 86 N CA 1.967 54.993 53.050 -0.040 0.000 0.888 86 N CB 0.428 38.901 38.487 -0.023 0.000 0.995 86 N HN -0.318 7.882 8.380 -0.018 0.169 0.437 87 V N 2.234 122.095 119.914 -0.088 0.000 2.323 87 V HA -0.543 3.447 4.120 -0.217 0.000 0.244 87 V C 1.300 177.302 176.094 -0.154 0.000 1.041 87 V CA 4.453 66.667 62.300 -0.144 0.000 1.025 87 V CB -0.154 31.622 31.823 -0.080 0.000 0.656 87 V HN 0.406 8.344 8.190 -0.062 0.215 0.451 88 R N -1.519 118.930 120.500 -0.085 0.000 2.113 88 R HA -0.443 3.862 4.340 -0.059 0.000 0.244 88 R C 2.505 178.755 176.300 -0.083 0.000 1.142 88 R CA 3.976 60.035 56.100 -0.067 0.000 0.953 88 R CB -0.282 29.995 30.300 -0.038 0.000 0.860 88 R HN 0.274 8.508 8.270 -0.061 0.000 0.438 89 T N -0.623 113.881 114.554 -0.083 0.000 2.720 89 T HA -0.358 3.957 4.350 -0.058 0.000 0.268 89 T C 1.811 176.444 174.700 -0.112 0.000 1.037 89 T CA 4.412 66.465 62.100 -0.078 0.000 1.144 89 T CB -0.238 68.593 68.868 -0.063 0.000 0.864 89 T HN -0.466 7.726 8.240 -0.076 0.003 0.444 90 R N 0.580 120.970 120.500 -0.184 0.000 2.073 90 R HA -0.225 4.004 4.340 -0.186 0.000 0.234 90 R C 2.449 178.593 176.300 -0.260 0.000 1.134 90 R CA 2.293 58.230 56.100 -0.271 0.000 0.952 90 R CB -0.829 29.172 30.300 -0.498 0.000 0.850 90 R HN -0.695 7.376 8.270 -0.190 0.085 0.433 91 L N -2.692 118.378 121.223 -0.256 0.000 2.456 91 L HA -0.160 4.133 4.340 -0.078 0.000 0.224 91 L C 0.864 177.705 176.870 -0.048 0.000 1.148 91 L CA 1.716 56.488 54.840 -0.114 0.000 0.825 91 L CB -0.362 41.666 42.059 -0.052 0.000 0.937 91 L HN 0.069 8.135 8.230 -0.274 0.000 0.450 92 E N 1.172 121.335 120.200 -0.061 0.000 2.065 92 E HA -0.204 4.134 4.350 -0.021 0.000 0.191 92 E C 1.839 178.424 176.600 -0.025 0.000 0.960 92 E CA 2.616 58.996 56.400 -0.034 0.000 0.824 92 E CB 0.386 30.065 29.700 -0.035 0.000 0.793 92 E HN -0.528 7.565 8.360 -0.091 0.212 0.459 93 I N 0.258 120.807 120.570 -0.034 0.000 2.530 93 I HA -0.473 3.688 4.170 -0.015 0.000 0.257 93 I C 1.947 178.060 176.117 -0.008 0.000 1.179 93 I CA 3.371 64.659 61.300 -0.021 0.000 1.440 93 I CB -0.308 37.675 38.000 -0.027 0.000 1.087 93 I HN -0.254 7.925 8.210 -0.051 0.000 0.440 94 L N -1.928 119.291 121.223 -0.006 0.000 2.034 94 L HA -0.453 3.905 4.340 0.029 0.000 0.203 94 L C 1.944 178.831 176.870 0.028 0.000 1.074 94 L CA 3.466 58.321 54.840 0.025 0.000 0.748 94 L CB 0.017 42.110 42.059 0.055 0.000 0.905 94 L HN -0.571 7.592 8.230 -0.024 0.052 0.439 95 E N -1.870 118.345 120.200 0.024 0.000 2.058 95 E HA -0.449 3.918 4.350 0.028 0.000 0.194 95 E C 2.299 178.907 176.600 0.014 0.000 0.997 95 E CA 3.186 59.599 56.400 0.021 0.000 0.801 95 E CB -0.181 29.529 29.700 0.017 0.000 0.746 95 E HN -0.744 7.627 8.360 0.019 0.000 0.450 96 K N -3.839 116.566 120.400 0.007 0.000 2.442 96 K HA -0.219 4.104 4.320 0.005 0.000 0.198 96 K C 1.220 177.824 176.600 0.007 0.000 1.042 96 K CA 1.874 58.163 56.287 0.005 0.000 0.958 96 K CB -0.311 32.189 32.500 -0.000 0.000 0.766 96 K HN -0.135 8.117 8.250 0.004 0.000 0.474 97 G N -2.347 106.459 108.800 0.011 0.000 2.796 97 G HA2 0.079 4.045 3.960 0.010 0.000 0.210 97 G HA3 0.079 4.048 3.960 0.014 0.000 0.210 97 G C -0.178 174.731 174.900 0.016 0.000 1.146 97 G CA 0.025 45.133 45.100 0.013 0.000 0.779 97 G HN -0.423 7.661 8.290 0.013 0.214 0.535 98 L N -0.016 121.218 121.223 0.018 0.000 2.187 98 L HA 0.059 4.411 4.340 0.020 0.000 0.197 98 L C 0.310 177.188 176.870 0.014 0.000 1.090 98 L CA 0.448 55.299 54.840 0.019 0.000 0.781 98 L CB 1.426 43.500 42.059 0.024 0.000 0.956 98 L HN -0.709 7.408 8.230 0.019 0.124 0.463 99 A N -1.662 121.165 122.820 0.012 0.000 2.565 99 A HA -0.152 4.173 4.320 0.009 0.000 0.237 99 A C -0.111 177.477 177.584 0.008 0.000 1.053 99 A CA 1.424 53.467 52.037 0.009 0.000 0.755 99 A CB 0.347 19.352 19.000 0.008 0.000 0.980 99 A HN -0.647 7.511 8.150 0.014 0.000 0.506 100 T N 1.152 115.710 114.554 0.006 0.000 3.001 100 T HA 0.049 4.403 4.350 0.006 0.000 0.251 100 T C 0.399 175.102 174.700 0.004 0.000 1.040 100 T CA 1.262 63.365 62.100 0.005 0.000 0.985 100 T CB 0.352 69.224 68.868 0.005 0.000 1.011 100 T HN -0.033 8.211 8.240 0.006 0.000 0.509 101 S N -0.181 115.521 115.700 0.004 0.000 2.541 101 S HA 0.239 4.710 4.470 0.003 0.000 0.219 101 S C -0.918 173.684 174.600 0.002 0.000 1.025 101 S CA 0.135 58.337 58.200 0.003 0.000 0.917 101 S CB 1.008 64.209 63.200 0.002 0.000 0.859 101 S HN -0.176 8.137 8.310 0.004 0.000 0.584 102 L N 0.829 122.054 121.223 0.003 0.000 2.672 102 L HA 0.156 4.498 4.340 0.002 0.000 0.256 102 L C -1.880 174.992 176.870 0.002 0.000 0.946 102 L CA 0.773 55.614 54.840 0.002 0.000 0.889 102 L CB 2.514 44.574 42.059 0.001 0.000 1.441 102 L HN -0.713 7.519 8.230 0.003 0.000 0.418 103 Q N 2.747 122.548 119.800 0.002 0.000 3.429 103 Q HA 0.131 4.473 4.340 0.002 0.000 0.190 103 Q C -1.794 174.207 176.000 0.001 0.000 0.807 103 Q CA 0.493 56.297 55.803 0.003 0.000 0.854 103 Q CB 2.245 30.986 28.738 0.005 0.000 1.481 103 Q HN 0.515 8.786 8.270 0.002 0.000 0.463 104 N N 2.771 121.471 118.700 0.000 0.000 2.497 104 N HA -0.274 4.465 4.740 -0.002 0.000 0.289 104 N C -1.804 173.705 175.510 -0.002 0.000 1.565 104 N CA 0.968 54.017 53.050 -0.001 0.000 0.887 104 N CB 0.240 38.727 38.487 -0.001 0.000 0.952 104 N HN 0.282 8.662 8.380 0.000 0.000 0.465 105 D N 3.133 123.532 120.400 -0.002 0.000 2.467 105 D HA 0.063 4.701 4.640 -0.003 0.000 0.111 105 D C -0.882 175.417 176.300 -0.002 0.000 1.441 105 D CA 0.217 54.216 54.000 -0.002 0.000 1.444 105 D CB 0.876 41.675 40.800 -0.002 0.000 2.206 105 D HN -0.197 8.171 8.370 -0.002 0.000 0.202 106 L N 2.908 124.129 121.223 -0.002 0.000 2.919 106 L HA -0.220 4.119 4.340 -0.002 0.000 0.289 106 L C -0.766 176.103 176.870 -0.002 0.000 1.050 106 L CA 1.298 56.137 54.840 -0.002 0.000 1.071 106 L CB -0.152 41.906 42.059 -0.002 0.000 1.499 106 L HN -0.118 8.111 8.230 -0.002 0.000 0.443 107 Q N 3.650 123.448 119.800 -0.002 0.000 2.327 107 Q HA 0.177 4.516 4.340 -0.002 0.000 0.265 107 Q C -1.236 174.762 176.000 -0.003 0.000 0.993 107 Q CA -0.464 55.337 55.803 -0.003 0.000 0.885 107 Q CB 2.554 31.290 28.738 -0.003 0.000 1.379 107 Q HN -0.202 8.066 8.270 -0.002 0.000 0.408 108 E N 5.233 125.431 120.200 -0.002 0.000 2.768 108 E HA 0.212 4.560 4.350 -0.002 0.000 0.290 108 E C -1.320 175.279 176.600 -0.002 0.000 1.100 108 E CA -0.384 56.015 56.400 -0.002 0.000 0.768 108 E CB 0.453 30.152 29.700 -0.002 0.000 1.501 108 E HN 0.240 8.598 8.360 -0.002 0.000 0.384 109 V N 2.895 122.807 119.914 -0.002 0.000 2.931 109 V HA -0.217 3.902 4.120 -0.002 0.000 0.290 109 V C -1.457 174.636 176.094 -0.001 0.000 1.315 109 V CA -1.067 61.232 62.300 -0.002 0.000 1.393 109 V CB 0.832 32.654 31.823 -0.002 0.000 0.887 109 V HN -0.150 8.038 8.190 -0.002 0.000 0.520 110 P HA 0.087 4.506 4.420 -0.001 0.000 0.266 110 P C -1.135 176.165 177.300 -0.001 0.000 1.419 110 P CA -0.140 62.959 63.100 -0.001 0.000 1.112 110 P CB -0.629 31.071 31.700 -0.001 0.000 1.438 111 S N 4.340 120.039 115.700 -0.001 0.000 2.380 111 S HA -0.301 4.169 4.470 -0.000 0.000 0.229 111 S C 0.344 174.944 174.600 -0.000 0.000 1.050 111 S CA 2.114 60.314 58.200 -0.000 0.000 1.100 111 S CB 0.423 63.622 63.200 -0.000 0.000 0.984 111 S HN 0.098 8.407 8.310 -0.001 0.000 0.434 112 G N -2.133 106.667 108.800 -0.000 0.000 2.644 112 G HA2 0.435 4.395 3.960 -0.000 0.000 0.307 112 G HA3 0.435 4.395 3.960 -0.000 0.000 0.307 112 G C -2.147 172.752 174.900 -0.000 0.000 1.250 112 G CA -1.944 43.156 45.100 -0.000 0.000 0.996 112 G HN -0.342 7.948 8.290 -0.000 0.000 0.489 113 P HA -0.005 4.415 4.420 -0.000 0.000 0.223 113 P C -1.262 176.038 177.300 -0.000 0.000 1.151 113 P CA 0.383 63.483 63.100 -0.000 0.000 0.787 113 P CB 0.438 32.138 31.700 -0.000 0.000 0.788 114 S N -2.937 112.763 115.700 -0.000 0.000 2.586 114 S HA 0.056 4.525 4.470 -0.001 0.000 0.296 114 S C -0.329 174.271 174.600 -0.000 0.000 1.120 114 S CA -0.158 58.041 58.200 -0.000 0.000 0.927 114 S CB 0.954 64.154 63.200 -0.000 0.000 1.114 114 S HN -0.713 7.558 8.310 -0.000 0.038 0.453 115 S N 5.863 121.563 115.700 -0.001 0.000 4.117 115 S HA 0.056 4.526 4.470 -0.000 0.000 0.191 115 S C 0.136 174.735 174.600 -0.000 0.000 1.308 115 S CA 0.538 58.737 58.200 -0.000 0.000 0.906 115 S CB -0.822 62.378 63.200 -0.001 0.000 1.565 115 S HN 0.511 8.820 8.310 -0.001 0.000 0.439 116 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 -0.000 0.000 0.244 116 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 116 G HN 0.000 8.237 8.290 -0.000 0.053 0.925