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 2yrv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLND ELLGKVVSVV SATERTEWYP ALVISPSCND DITVKKDQCL DATA SEQUENCE VRSFIDSKFY SIARKDIKEV DILNLPESEL STKPGLQKAS IFLKTRVVPD DATA SEQUENCE NWKMDISEIL ESGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 1.200 116.904 115.700 0.006 0.000 3.916 2 S HA 0.147 4.620 4.470 0.006 0.000 0.231 2 S C 0.070 174.676 174.600 0.010 0.000 1.161 2 S CA 0.156 58.360 58.200 0.007 0.000 0.938 2 S CB 0.628 63.831 63.200 0.006 0.000 1.170 2 S HN -0.065 8.249 8.310 0.007 0.000 0.508 3 S N 2.019 117.726 115.700 0.010 0.000 3.275 3 S HA -0.099 4.378 4.470 0.012 0.000 0.385 3 S C -0.323 174.286 174.600 0.014 0.000 0.887 3 S CA -0.031 58.176 58.200 0.013 0.000 1.346 3 S CB 0.317 63.526 63.200 0.015 0.000 0.955 3 S HN -0.421 7.894 8.310 0.009 0.000 0.587 4 G N 3.382 112.190 108.800 0.013 0.000 2.138 4 G HA2 -0.162 3.806 3.960 0.013 0.000 0.244 4 G HA3 -0.162 3.805 3.960 0.012 0.000 0.244 4 G C -0.852 174.058 174.900 0.017 0.000 1.166 4 G CA 0.427 45.535 45.100 0.014 0.000 0.902 4 G HN 0.184 8.480 8.290 0.011 0.000 0.460 5 S N 1.070 116.782 115.700 0.019 0.000 2.465 5 S HA -0.036 4.447 4.470 0.022 0.000 0.186 5 S C -0.894 173.723 174.600 0.027 0.000 0.839 5 S CA -0.101 58.113 58.200 0.024 0.000 1.037 5 S CB 1.071 64.287 63.200 0.027 0.000 1.407 5 S HN -0.147 8.174 8.310 0.019 0.000 0.396 6 S N 4.030 119.745 115.700 0.025 0.000 2.416 6 S HA 0.152 4.639 4.470 0.029 0.000 0.302 6 S C 0.792 175.412 174.600 0.033 0.000 1.120 6 S CA -0.522 57.695 58.200 0.028 0.000 1.067 6 S CB -0.100 63.114 63.200 0.023 0.000 1.057 6 S HN 0.148 8.471 8.310 0.022 0.000 0.518 7 G N 5.288 114.113 108.800 0.042 0.000 3.860 7 G HA2 0.155 4.142 3.960 0.044 0.000 0.269 7 G HA3 0.155 4.150 3.960 0.058 0.000 0.269 7 G C -1.113 173.818 174.900 0.052 0.000 1.112 7 G CA -0.691 44.439 45.100 0.049 0.000 1.674 7 G HN 0.281 8.597 8.290 0.044 0.000 0.628 8 L N -1.440 119.809 121.223 0.043 0.000 3.339 8 L HA -0.372 3.989 4.340 0.035 0.000 0.610 8 L C -1.627 175.272 176.870 0.048 0.000 1.015 8 L CA -0.380 54.485 54.840 0.042 0.000 1.223 8 L CB -0.472 41.613 42.059 0.043 0.000 1.327 8 L HN -0.499 7.701 8.230 0.036 0.052 0.716 9 N N 1.848 120.573 118.700 0.041 0.000 2.520 9 N HA -0.053 4.717 4.740 0.050 0.000 0.273 9 N C -1.166 174.369 175.510 0.041 0.000 1.155 9 N CA 0.264 53.339 53.050 0.041 0.000 0.967 9 N CB 0.637 39.142 38.487 0.031 0.000 1.092 9 N HN -0.091 8.309 8.380 0.034 0.000 0.457 10 D N 2.816 123.244 120.400 0.048 0.000 2.596 10 D HA 0.177 4.839 4.640 0.037 0.000 0.262 10 D C -0.980 175.348 176.300 0.046 0.000 1.210 10 D CA -0.875 53.152 54.000 0.046 0.000 0.873 10 D CB 2.491 43.325 40.800 0.056 0.000 1.408 10 D HN 0.123 8.526 8.370 0.055 0.000 0.441 11 E N -0.090 120.134 120.200 0.039 0.000 2.206 11 E HA 0.104 4.473 4.350 0.032 0.000 0.195 11 E C 0.223 176.850 176.600 0.044 0.000 0.935 11 E CA 0.784 57.204 56.400 0.034 0.000 0.875 11 E CB 0.738 30.450 29.700 0.020 0.000 0.841 11 E HN 0.253 8.634 8.360 0.036 0.000 0.477 12 L N -1.970 119.280 121.223 0.045 0.000 2.168 12 L HA 0.103 4.471 4.340 0.048 0.000 0.203 12 L C 0.000 176.917 176.870 0.077 0.000 1.078 12 L CA 0.595 55.466 54.840 0.051 0.000 0.780 12 L CB 1.573 43.653 42.059 0.035 0.000 0.939 12 L HN -0.668 7.746 8.230 0.040 -0.161 0.451 13 L N -3.031 118.238 121.223 0.076 0.000 2.417 13 L HA -0.145 4.254 4.340 0.099 0.000 0.268 13 L C 0.153 177.099 176.870 0.127 0.000 1.158 13 L CA 1.048 55.944 54.840 0.094 0.000 0.819 13 L CB 0.729 42.834 42.059 0.077 0.000 1.112 13 L HN -0.753 7.778 8.230 0.063 -0.263 0.458 14 G N 0.877 109.772 108.800 0.159 0.000 2.184 14 G HA2 -0.426 3.666 3.960 0.219 0.000 0.264 14 G HA3 -0.426 3.654 3.960 0.199 0.000 0.264 14 G C -1.310 173.800 174.900 0.350 0.000 0.975 14 G CA 0.710 45.945 45.100 0.224 0.000 0.642 14 G HN 0.075 8.452 8.290 0.144 0.000 0.536 15 K N -1.592 118.985 120.400 0.295 0.000 2.350 15 K HA 0.353 5.020 4.320 0.578 0.000 0.241 15 K C -1.256 175.556 176.600 0.353 0.000 0.994 15 K CA -2.831 53.672 56.287 0.360 0.000 0.839 15 K CB 3.104 35.718 32.500 0.189 0.000 1.244 15 K HN -0.927 7.378 8.250 0.213 0.072 0.443 16 V N 1.254 121.396 119.914 0.379 0.000 2.637 16 V HA -0.130 4.405 4.120 0.495 -0.118 0.296 16 V C -0.587 175.613 176.094 0.177 0.000 1.046 16 V CA 0.808 63.306 62.300 0.330 0.000 1.066 16 V CB 0.232 32.161 31.823 0.178 0.000 0.968 16 V HN 0.268 8.682 8.190 0.372 0.000 0.483 17 V N -0.248 119.760 119.914 0.156 0.000 3.114 17 V HA 0.442 4.570 4.120 0.013 0.000 0.308 17 V C -2.041 174.063 176.094 0.017 0.000 1.168 17 V CA -3.228 59.100 62.300 0.047 0.000 1.015 17 V CB 3.579 35.421 31.823 0.032 0.000 1.050 17 V HN 0.153 8.474 8.190 0.218 0.000 0.433 18 S N 0.649 116.304 115.700 -0.075 0.000 2.438 18 S HA 0.294 5.017 4.470 0.214 -0.125 0.293 18 S C 0.045 174.620 174.600 -0.042 0.000 1.141 18 S CA -1.538 56.630 58.200 -0.053 0.000 1.080 18 S CB 0.459 63.288 63.200 -0.618 0.000 0.978 18 S HN -0.153 8.079 8.310 -0.130 0.000 0.479 19 V N 5.913 125.807 119.914 -0.033 0.000 2.407 19 V HA -0.001 4.237 4.120 -0.005 -0.120 0.278 19 V C -1.245 174.954 176.094 0.176 0.000 1.037 19 V CA -0.225 62.069 62.300 -0.011 0.000 0.900 19 V CB 0.882 32.608 31.823 -0.162 0.000 0.983 19 V HN 0.880 8.905 8.190 -0.086 0.113 0.459 20 V N 6.816 126.807 119.914 0.129 0.000 2.461 20 V HA -0.034 4.214 4.120 0.214 0.000 0.275 20 V C -0.606 175.572 176.094 0.140 0.000 1.047 20 V CA -0.107 62.280 62.300 0.145 0.000 0.955 20 V CB 0.196 32.064 31.823 0.076 0.000 0.988 20 V HN 0.787 8.889 8.190 0.077 0.134 0.471 21 S N 6.359 122.148 115.700 0.149 0.000 2.562 21 S HA -0.009 4.525 4.470 0.107 0.000 0.281 21 S C 0.924 175.568 174.600 0.073 0.000 1.333 21 S CA -0.090 58.172 58.200 0.104 0.000 1.052 21 S CB 2.172 65.422 63.200 0.083 0.000 0.884 21 S HN -0.145 8.272 8.310 0.177 0.000 0.506 22 A N 5.692 128.546 122.820 0.057 0.000 2.072 22 A HA -0.022 4.325 4.320 0.045 0.000 0.216 22 A C 0.896 178.501 177.584 0.035 0.000 1.156 22 A CA 1.978 54.041 52.037 0.044 0.000 0.701 22 A CB -0.059 18.965 19.000 0.040 0.000 0.816 22 A HN 0.409 8.591 8.150 0.054 0.000 0.458 23 T N -0.377 114.196 114.554 0.032 0.000 3.067 23 T HA -0.089 4.274 4.350 0.022 0.000 0.257 23 T C -0.811 173.905 174.700 0.027 0.000 1.105 23 T CA 2.496 64.610 62.100 0.024 0.000 1.104 23 T CB 0.599 69.476 68.868 0.015 0.000 0.925 23 T HN -0.093 8.145 8.240 0.033 0.021 0.498 24 E N -0.989 119.234 120.200 0.038 0.000 2.646 24 E HA 0.146 4.519 4.350 0.038 0.000 0.336 24 E C -0.817 175.822 176.600 0.065 0.000 1.027 24 E CA -1.599 54.828 56.400 0.044 0.000 0.765 24 E CB 0.844 30.567 29.700 0.038 0.000 1.545 24 E HN -0.506 7.734 8.360 0.045 0.148 0.382 25 R N 1.859 122.395 120.500 0.059 0.000 2.185 25 R HA -0.318 4.216 4.340 0.073 -0.150 0.247 25 R C 0.559 176.917 176.300 0.097 0.000 1.159 25 R CA 2.921 59.062 56.100 0.069 0.000 0.988 25 R CB -0.629 29.699 30.300 0.047 0.000 0.871 25 R HN 0.433 8.731 8.270 0.047 0.000 0.458 26 T N -2.076 112.535 114.554 0.094 0.000 2.639 26 T HA -0.151 4.277 4.350 0.130 0.000 0.261 26 T C 0.711 175.525 174.700 0.191 0.000 1.053 26 T CA 1.748 63.923 62.100 0.124 0.000 1.158 26 T CB -0.204 68.715 68.868 0.085 0.000 0.863 26 T HN -0.453 7.795 8.240 0.072 0.036 0.413 27 E N 1.540 121.816 120.200 0.127 0.000 2.558 27 E HA -0.086 4.296 4.350 0.055 0.000 0.255 27 E C -1.066 175.661 176.600 0.212 0.000 0.968 27 E CA 1.356 57.816 56.400 0.100 0.000 0.939 27 E CB 0.615 30.337 29.700 0.037 0.000 0.921 27 E HN 0.022 8.434 8.360 0.087 0.000 0.477 28 W N 1.971 123.307 121.300 0.060 0.000 3.127 28 W HA 0.874 5.779 4.660 0.098 -0.187 0.330 28 W C -2.036 174.557 176.519 0.123 0.000 1.187 28 W CA -2.550 54.839 57.345 0.073 0.000 1.198 28 W CB 3.155 32.628 29.460 0.022 0.000 1.408 28 W HN -0.107 7.980 8.180 -0.155 0.000 0.529 29 Y N -0.389 119.990 120.300 0.131 0.000 2.512 29 Y HA 0.521 4.812 4.550 -0.430 0.000 0.348 29 Y C -2.941 173.108 175.900 0.249 0.000 0.990 29 Y CA -3.423 54.638 58.100 -0.066 0.000 1.033 29 Y CB 1.916 40.313 38.460 -0.106 0.000 1.259 29 Y HN 0.104 8.641 8.280 0.428 0.000 0.461 30 P HA 0.683 5.443 4.420 0.177 -0.234 0.275 30 P C -1.647 175.682 177.300 0.047 0.000 1.228 30 P CA -0.991 62.208 63.100 0.165 0.000 0.786 30 P CB 0.860 32.752 31.700 0.319 0.000 0.927 31 A N 0.324 123.213 122.820 0.115 0.000 2.555 31 A HA 0.230 4.816 4.320 0.151 -0.175 0.297 31 A C -2.445 175.245 177.584 0.177 0.000 1.060 31 A CA -0.419 51.672 52.037 0.091 0.000 0.710 31 A CB 3.909 22.831 19.000 -0.129 0.000 1.282 31 A HN 0.319 8.574 8.150 0.175 0.000 0.399 32 L N 4.243 125.485 121.223 0.032 0.000 2.282 32 L HA 0.394 5.086 4.340 0.267 -0.192 0.287 32 L C -0.123 176.782 176.870 0.058 0.000 1.075 32 L CA -1.545 53.356 54.840 0.100 0.000 0.839 32 L CB 0.976 43.007 42.059 -0.047 0.000 1.219 32 L HN 0.884 8.816 8.230 -0.258 0.143 0.434 33 V N 9.406 129.381 119.914 0.102 0.000 3.083 33 V HA -0.227 4.057 4.120 0.081 -0.115 0.303 33 V C 0.175 176.324 176.094 0.091 0.000 1.151 33 V CA 2.986 65.339 62.300 0.089 0.000 1.275 33 V CB 0.128 32.004 31.823 0.088 0.000 0.950 33 V HN -0.217 8.051 8.190 0.130 0.000 0.506 34 I N -2.910 117.714 120.570 0.090 0.000 3.244 34 I HA 0.389 4.616 4.170 0.095 0.000 0.314 34 I C -2.632 173.535 176.117 0.084 0.000 1.342 34 I CA -1.213 60.144 61.300 0.096 0.000 0.925 34 I CB 2.738 40.806 38.000 0.113 0.000 1.321 34 I HN 0.785 8.959 8.210 0.089 0.089 0.500 35 S N -0.037 115.706 115.700 0.073 0.000 2.532 35 S HA 0.474 4.972 4.470 0.047 0.000 0.301 35 S C -1.694 172.922 174.600 0.026 0.000 1.083 35 S CA -3.027 55.201 58.200 0.047 0.000 1.025 35 S CB 1.685 64.908 63.200 0.038 0.000 1.056 35 S HN 0.133 8.490 8.310 0.078 0.000 0.494 36 P HA 0.204 4.579 4.420 -0.075 0.000 0.256 36 P C -1.162 176.111 177.300 -0.045 0.000 1.688 36 P CA -0.369 62.704 63.100 -0.045 0.000 1.162 36 P CB -1.071 30.600 31.700 -0.048 0.000 1.870 37 S N 2.981 118.654 115.700 -0.044 0.000 2.370 37 S HA -0.022 4.434 4.470 -0.024 0.000 0.214 37 S C 0.874 175.439 174.600 -0.057 0.000 1.033 37 S CA 1.631 59.811 58.200 -0.033 0.000 0.941 37 S CB 0.255 63.449 63.200 -0.009 0.000 0.886 37 S HN 0.084 8.352 8.310 -0.044 0.016 0.521 38 C N 1.305 120.555 119.300 -0.083 0.000 2.541 38 C HA -0.013 4.405 4.460 -0.069 0.000 0.282 38 C C -0.629 174.281 174.990 -0.133 0.000 1.263 38 C CA 0.243 59.201 59.018 -0.100 0.000 1.709 38 C CB -0.400 27.273 27.740 -0.112 0.000 2.097 38 C HN 0.154 8.332 8.230 -0.088 0.000 0.480 39 N N 1.105 119.680 118.700 -0.209 0.000 2.357 39 N HA -0.060 4.555 4.740 -0.207 0.000 0.257 39 N C -1.562 173.865 175.510 -0.137 0.000 1.250 39 N CA 1.319 54.238 53.050 -0.218 0.000 0.862 39 N CB 0.761 39.053 38.487 -0.325 0.000 1.066 39 N HN -0.311 7.906 8.380 -0.272 0.000 0.468 40 D N 1.259 121.593 120.400 -0.110 0.000 2.995 40 D HA -0.007 4.592 4.640 -0.069 0.000 0.289 40 D C 0.301 176.560 176.300 -0.068 0.000 1.116 40 D CA 1.531 55.486 54.000 -0.076 0.000 0.994 40 D CB 0.831 41.595 40.800 -0.061 0.000 1.209 40 D HN 0.120 8.421 8.370 -0.115 0.000 0.458 41 D N -0.551 119.806 120.400 -0.072 0.000 2.133 41 D HA -0.231 4.380 4.640 -0.048 0.000 0.195 41 D C -0.134 176.129 176.300 -0.061 0.000 0.997 41 D CA 2.020 55.984 54.000 -0.060 0.000 0.840 41 D CB 0.162 40.924 40.800 -0.063 0.000 0.947 41 D HN 0.019 8.342 8.370 -0.079 0.000 0.452 42 I N 0.387 120.907 120.570 -0.083 0.000 3.138 42 I HA -0.314 3.816 4.170 -0.067 0.000 0.286 42 I C -0.718 175.370 176.117 -0.048 0.000 1.194 42 I CA 0.342 61.596 61.300 -0.077 0.000 1.392 42 I CB -2.436 35.492 38.000 -0.119 0.000 1.476 42 I HN -0.277 7.868 8.210 -0.108 0.000 0.579 43 T N 10.004 124.539 114.554 -0.031 0.000 2.737 43 T HA -0.014 4.324 4.350 -0.019 0.000 0.296 43 T C -0.651 174.046 174.700 -0.004 0.000 0.922 43 T CA 0.514 62.603 62.100 -0.017 0.000 1.079 43 T CB 0.584 69.444 68.868 -0.014 0.000 0.892 43 T HN -0.223 7.999 8.240 -0.031 0.000 0.514 44 V N 9.002 128.916 119.914 -0.000 0.000 2.350 44 V HA 0.008 4.141 4.120 0.021 0.000 0.276 44 V C -0.172 175.931 176.094 0.015 0.000 1.028 44 V CA -1.848 60.460 62.300 0.014 0.000 0.860 44 V CB 0.167 32.000 31.823 0.017 0.000 0.990 44 V HN 0.346 8.533 8.190 -0.005 0.000 0.453 45 K N 7.369 127.781 120.400 0.020 0.000 2.285 45 K HA -0.187 4.141 4.320 0.013 0.000 0.255 45 K C 1.652 178.263 176.600 0.019 0.000 1.000 45 K CA 0.793 57.090 56.287 0.018 0.000 0.887 45 K CB 0.588 33.101 32.500 0.022 0.000 0.997 45 K HN -0.090 8.348 8.250 0.025 -0.173 0.510 46 K N 1.134 121.544 120.400 0.016 0.000 2.148 46 K HA -0.243 4.086 4.320 0.015 0.000 0.204 46 K C -0.229 176.382 176.600 0.019 0.000 1.050 46 K CA 2.313 58.610 56.287 0.015 0.000 0.942 46 K CB -0.330 32.178 32.500 0.012 0.000 0.724 46 K HN 0.338 8.596 8.250 0.014 0.000 0.446 47 D N -1.981 118.431 120.400 0.021 0.000 2.427 47 D HA 0.239 4.892 4.640 0.022 0.000 0.224 47 D C -1.794 174.525 176.300 0.031 0.000 1.157 47 D CA -0.161 53.853 54.000 0.024 0.000 0.828 47 D CB 0.202 41.015 40.800 0.022 0.000 0.974 47 D HN 0.028 8.398 8.370 0.021 0.012 0.498 48 Q N -1.543 118.277 119.800 0.033 0.000 2.458 48 Q HA 0.482 4.973 4.340 0.049 -0.122 0.282 48 Q C -1.635 174.392 176.000 0.046 0.000 1.106 48 Q CA -0.958 54.871 55.803 0.044 0.000 0.814 48 Q CB 4.353 33.118 28.738 0.045 0.000 1.425 48 Q HN -0.539 7.559 8.270 0.029 0.190 0.437 49 C N -0.872 118.464 119.300 0.059 0.000 3.170 49 C HA 0.201 4.691 4.460 0.051 0.000 0.319 49 C C -2.497 172.543 174.990 0.084 0.000 1.260 49 C CA -1.379 57.676 59.018 0.062 0.000 1.374 49 C CB 4.635 32.410 27.740 0.058 0.000 1.739 49 C HN 0.731 9.003 8.230 0.071 0.000 0.479 50 L N 3.811 125.085 121.223 0.084 0.000 2.326 50 L HA 0.665 5.243 4.340 0.132 -0.158 0.278 50 L C -1.832 175.114 176.870 0.126 0.000 1.092 50 L CA -0.447 54.463 54.840 0.116 0.000 0.810 50 L CB 2.073 44.196 42.059 0.105 0.000 1.153 50 L HN 0.406 8.678 8.230 0.069 0.000 0.439 51 V N -0.606 119.398 119.914 0.150 0.000 3.130 51 V HA 0.618 4.902 4.120 0.075 -0.119 0.310 51 V C -2.436 173.662 176.094 0.007 0.000 1.158 51 V CA -3.507 58.854 62.300 0.101 0.000 1.029 51 V CB 3.985 35.884 31.823 0.127 0.000 1.057 51 V HN 0.377 8.680 8.190 0.189 0.000 0.436 52 R N 1.012 121.424 120.500 -0.146 0.000 2.320 52 R HA 0.365 4.337 4.340 -0.613 0.000 0.319 52 R C -0.070 175.971 176.300 -0.431 0.000 0.969 52 R CA -1.560 54.234 56.100 -0.510 0.000 0.857 52 R CB 1.758 31.595 30.300 -0.771 0.000 1.160 52 R HN 0.507 8.642 8.270 -0.094 0.079 0.491 53 S N 5.619 121.199 115.700 -0.199 0.000 2.573 53 S HA -0.021 4.834 4.470 0.372 -0.162 0.277 53 S C -0.292 174.277 174.600 -0.051 0.000 1.346 53 S CA 0.735 58.998 58.200 0.105 0.000 1.034 53 S CB 0.757 64.105 63.200 0.245 0.000 0.879 53 S HN 0.161 8.369 8.310 -0.170 0.000 0.528 54 F N 3.798 123.946 119.950 0.330 0.000 2.654 54 F HA 0.278 5.193 4.527 0.647 0.000 0.303 54 F C 0.555 176.493 175.800 0.230 0.000 1.099 54 F CA 0.482 58.701 58.000 0.365 0.000 1.270 54 F CB 0.486 39.629 39.000 0.238 0.000 1.024 54 F HN 0.164 8.777 8.300 0.522 0.000 0.548 55 I N 0.005 120.752 120.570 0.296 0.000 2.962 55 I HA -0.191 4.085 4.170 0.178 0.000 0.246 55 I C 0.438 176.630 176.117 0.126 0.000 1.091 55 I CA 3.234 64.639 61.300 0.175 0.000 1.469 55 I CB 0.596 38.657 38.000 0.102 0.000 1.324 55 I HN -0.623 7.681 8.210 0.256 0.060 0.461 56 D N -2.558 117.892 120.400 0.084 0.000 2.407 56 D HA 0.046 4.714 4.640 0.047 0.000 0.208 56 D C -1.086 175.189 176.300 -0.042 0.000 1.083 56 D CA -0.756 53.265 54.000 0.034 0.000 0.844 56 D CB 0.814 41.628 40.800 0.024 0.000 0.967 56 D HN -0.098 8.325 8.370 0.087 0.000 0.506 57 S N -0.981 114.665 115.700 -0.089 0.000 3.783 57 S HA -0.353 4.042 4.470 -0.590 -0.280 0.360 57 S C -1.664 172.592 174.600 -0.573 0.000 1.006 57 S CA 1.220 59.156 58.200 -0.440 0.000 1.115 57 S CB -1.118 61.843 63.200 -0.399 0.000 0.893 57 S HN -0.108 8.167 8.310 0.009 0.041 0.475 58 K N -0.835 119.322 120.400 -0.404 0.000 2.185 58 K HA 0.185 4.221 4.320 -0.474 0.000 0.240 58 K C -1.735 174.482 176.600 -0.638 0.000 0.983 58 K CA -1.618 54.372 56.287 -0.494 0.000 0.873 58 K CB 2.141 34.368 32.500 -0.454 0.000 1.118 58 K HN -0.013 8.135 8.250 -0.169 0.000 0.441 59 F N 0.845 120.501 119.950 -0.489 0.000 2.390 59 F HA 0.366 4.925 4.527 -0.228 -0.169 0.361 59 F C 0.664 176.211 175.800 -0.421 0.000 1.124 59 F CA -0.529 57.263 58.000 -0.346 0.000 1.149 59 F CB 0.157 38.999 39.000 -0.264 0.000 1.160 59 F HN 0.298 8.477 8.300 -0.202 0.000 0.501 60 Y N 4.463 124.805 120.300 0.070 0.000 2.528 60 Y HA 0.163 4.738 4.550 0.042 0.000 0.335 60 Y C -0.894 175.061 175.900 0.092 0.000 1.093 60 Y CA -1.674 56.463 58.100 0.061 0.000 1.134 60 Y CB 3.457 41.943 38.460 0.043 0.000 1.253 60 Y HN -0.120 8.304 8.280 0.240 0.000 0.478 61 S N 1.866 117.708 115.700 0.237 0.000 2.601 61 S HA 0.497 5.218 4.470 0.155 -0.159 0.312 61 S C -0.987 173.704 174.600 0.152 0.000 1.107 61 S CA -1.179 57.115 58.200 0.157 0.000 1.129 61 S CB 0.339 63.595 63.200 0.094 0.000 0.982 61 S HN 0.236 8.692 8.310 0.244 0.000 0.469 62 I N 0.763 121.425 120.570 0.154 0.000 3.217 62 I HA 0.354 4.596 4.170 0.119 0.000 0.308 62 I C -2.098 174.073 176.117 0.091 0.000 1.091 62 I CA -2.713 58.665 61.300 0.130 0.000 1.013 62 I CB 1.867 39.965 38.000 0.164 0.000 1.250 62 I HN -0.298 8.008 8.210 0.160 0.000 0.496 63 A N -0.966 121.899 122.820 0.075 0.000 2.305 63 A HA 0.531 5.027 4.320 0.052 -0.144 0.322 63 A C 1.525 179.137 177.584 0.048 0.000 1.187 63 A CA -1.877 50.193 52.037 0.055 0.000 0.825 63 A CB 2.118 21.145 19.000 0.046 0.000 1.164 63 A HN 0.819 9.474 8.150 0.079 -0.458 0.498 64 R N 4.322 124.846 120.500 0.040 0.000 2.249 64 R HA -0.362 3.998 4.340 0.034 0.000 0.230 64 R C 0.799 177.112 176.300 0.022 0.000 1.121 64 R CA 2.618 58.736 56.100 0.031 0.000 0.997 64 R CB -0.378 29.938 30.300 0.027 0.000 0.867 64 R HN 0.480 8.773 8.270 0.039 0.000 0.465 65 K N -6.194 114.220 120.400 0.023 0.000 2.418 65 K HA -0.028 4.298 4.320 0.011 0.000 0.195 65 K C 0.810 177.420 176.600 0.018 0.000 1.035 65 K CA 1.159 57.456 56.287 0.017 0.000 1.003 65 K CB -0.542 31.969 32.500 0.018 0.000 0.793 65 K HN -0.288 7.928 8.250 0.028 0.052 0.494 66 D N -2.393 118.023 120.400 0.028 0.000 2.366 66 D HA 0.140 4.799 4.640 0.031 0.000 0.205 66 D C -0.360 175.953 176.300 0.022 0.000 1.022 66 D CA 0.490 54.511 54.000 0.035 0.000 0.868 66 D CB 1.353 42.189 40.800 0.060 0.000 0.953 66 D HN 0.256 8.446 8.370 0.034 0.201 0.514 67 I N 0.030 120.606 120.570 0.011 0.000 2.713 67 I HA 0.287 4.670 4.170 -0.022 -0.227 0.300 67 I C -1.325 174.771 176.117 -0.035 0.000 1.009 67 I CA 0.108 61.400 61.300 -0.012 0.000 1.305 67 I CB 1.653 39.653 38.000 -0.000 0.000 1.430 67 I HN -0.843 7.218 8.210 0.017 0.160 0.546 68 K N -0.022 120.337 120.400 -0.068 0.000 2.583 68 K HA 0.277 4.561 4.320 -0.060 0.000 0.260 68 K C -1.725 174.803 176.600 -0.120 0.000 0.931 68 K CA -1.213 55.021 56.287 -0.088 0.000 0.849 68 K CB 1.573 34.011 32.500 -0.104 0.000 1.347 68 K HN -0.005 8.197 8.250 -0.080 0.000 0.425 69 E N 2.462 122.608 120.200 -0.090 0.000 2.641 69 E HA -0.276 4.036 4.350 -0.063 0.000 0.272 69 E C -0.576 175.930 176.600 -0.157 0.000 0.990 69 E CA 2.188 58.534 56.400 -0.090 0.000 0.971 69 E CB 0.450 30.111 29.700 -0.065 0.000 0.967 69 E HN 0.352 8.671 8.360 -0.067 0.000 0.464 70 V N 1.995 121.823 119.914 -0.143 0.000 3.188 70 V HA 0.110 4.076 4.120 -0.256 0.000 0.305 70 V C -1.886 174.144 176.094 -0.107 0.000 1.232 70 V CA -1.862 60.314 62.300 -0.206 0.000 1.043 70 V CB 2.822 34.448 31.823 -0.329 0.000 1.068 70 V HN 0.047 8.184 8.190 -0.087 0.000 0.439 71 D N 5.244 125.586 120.400 -0.095 0.000 2.460 71 D HA 0.271 4.887 4.640 -0.039 0.000 0.268 71 D C -0.940 175.361 176.300 0.001 0.000 1.153 71 D CA -0.953 53.022 54.000 -0.042 0.000 0.929 71 D CB -0.648 40.128 40.800 -0.040 0.000 1.015 71 D HN 0.184 8.474 8.370 -0.134 0.000 0.502 72 I N 1.304 121.883 120.570 0.014 0.000 2.333 72 I HA -0.125 4.100 4.170 0.092 0.000 0.246 72 I C 1.410 177.526 176.117 -0.001 0.000 1.106 72 I CA 0.397 61.719 61.300 0.037 0.000 1.411 72 I CB 0.142 38.154 38.000 0.021 0.000 1.082 72 I HN 0.213 8.422 8.210 -0.001 0.000 0.420 73 L N -1.187 120.022 121.223 -0.023 0.000 2.610 73 L HA -0.169 4.148 4.340 -0.038 0.000 0.232 73 L C 0.447 177.303 176.870 -0.023 0.000 1.149 73 L CA 1.860 56.680 54.840 -0.034 0.000 0.872 73 L CB -0.489 41.538 42.059 -0.052 0.000 0.992 73 L HN -0.094 8.120 8.230 -0.027 0.000 0.447 74 N N -3.100 115.593 118.700 -0.012 0.000 2.220 74 N HA 0.030 4.762 4.740 -0.013 0.000 0.195 74 N C -0.318 175.195 175.510 0.005 0.000 1.123 74 N CA -0.126 52.919 53.050 -0.009 0.000 0.874 74 N CB 0.978 39.457 38.487 -0.013 0.000 0.995 74 N HN -0.205 8.043 8.380 -0.007 0.128 0.498 75 L N 1.632 122.865 121.223 0.017 0.000 2.473 75 L HA 0.017 4.381 4.340 0.040 0.000 0.268 75 L C -1.930 174.951 176.870 0.018 0.000 1.215 75 L CA -1.196 53.664 54.840 0.033 0.000 0.823 75 L CB -0.145 41.950 42.059 0.060 0.000 1.099 75 L HN -0.639 7.419 8.230 0.016 0.182 0.483 76 P HA 0.206 4.630 4.420 0.007 0.000 0.274 76 P C -0.119 177.186 177.300 0.008 0.000 1.231 76 P CA -1.220 61.888 63.100 0.012 0.000 0.790 76 P CB 1.026 32.735 31.700 0.014 0.000 0.951 77 E N 1.415 121.616 120.200 0.002 0.000 2.267 77 E HA -0.382 3.966 4.350 -0.003 0.000 0.197 77 E C 2.312 178.913 176.600 0.001 0.000 0.998 77 E CA 3.853 60.252 56.400 -0.001 0.000 0.830 77 E CB -0.411 29.287 29.700 -0.003 0.000 0.751 77 E HN 0.636 8.997 8.360 0.001 0.000 0.491 78 S N -1.045 114.658 115.700 0.004 0.000 2.368 78 S HA -0.220 4.251 4.470 0.002 0.000 0.224 78 S C 2.007 176.609 174.600 0.003 0.000 1.029 78 S CA 3.646 61.849 58.200 0.004 0.000 0.988 78 S CB -0.451 62.752 63.200 0.006 0.000 0.838 78 S HN 0.122 8.394 8.310 0.006 0.041 0.462 79 E N 2.602 122.807 120.200 0.008 0.000 2.046 79 E HA -0.190 4.162 4.350 0.002 0.000 0.190 79 E C 2.347 178.947 176.600 -0.000 0.000 0.982 79 E CA 2.302 58.706 56.400 0.008 0.000 0.800 79 E CB -0.201 29.514 29.700 0.026 0.000 0.756 79 E HN -0.612 7.668 8.360 0.013 0.088 0.449 80 L N -1.877 119.347 121.223 0.002 0.000 1.988 80 L HA -0.214 4.122 4.340 -0.007 0.000 0.207 80 L C 3.014 179.881 176.870 -0.005 0.000 1.071 80 L CA 2.498 57.336 54.840 -0.005 0.000 0.744 80 L CB -0.295 41.759 42.059 -0.008 0.000 0.893 80 L HN -0.058 8.175 8.230 0.006 0.000 0.433 81 S N -2.869 112.829 115.700 -0.004 0.000 2.441 81 S HA -0.257 4.337 4.470 -0.003 -0.125 0.242 81 S C 0.986 175.584 174.600 -0.002 0.000 1.018 81 S CA 2.626 60.824 58.200 -0.003 0.000 0.988 81 S CB 0.122 63.320 63.200 -0.002 0.000 0.778 81 S HN 0.042 8.221 8.310 -0.003 0.129 0.498 82 T N -2.866 111.685 114.554 -0.005 0.000 3.610 82 T HA 0.010 4.357 4.350 -0.005 0.000 0.209 82 T C 0.069 174.763 174.700 -0.011 0.000 0.889 82 T CA -0.020 62.076 62.100 -0.007 0.000 1.469 82 T CB 0.839 69.701 68.868 -0.009 0.000 1.557 82 T HN -0.958 7.113 8.240 -0.005 0.166 0.431 83 K N 2.866 123.253 120.400 -0.021 0.000 2.476 83 K HA -0.098 4.199 4.320 -0.039 0.000 0.273 83 K C -0.243 176.349 176.600 -0.015 0.000 1.056 83 K CA 0.334 56.601 56.287 -0.034 0.000 1.150 83 K CB -0.467 31.995 32.500 -0.064 0.000 0.838 83 K HN -0.237 8.000 8.250 -0.022 0.000 0.486 84 P HA -0.006 4.431 4.420 0.028 0.000 0.213 84 P C 1.307 178.642 177.300 0.060 0.000 1.169 84 P CA 2.302 65.421 63.100 0.031 0.000 0.885 84 P CB 0.416 32.141 31.700 0.042 0.000 0.779 85 G N -1.677 107.169 108.800 0.077 0.000 2.550 85 G HA2 -0.267 4.044 3.960 0.278 0.000 0.222 85 G HA3 -0.267 3.780 3.960 0.144 0.000 0.222 85 G C 1.860 176.814 174.900 0.090 0.000 1.113 85 G CA 2.152 47.346 45.100 0.157 0.000 0.748 85 G HN 0.378 8.697 8.290 0.049 0.000 0.585 86 L N 0.376 121.601 121.223 0.004 0.000 2.022 86 L HA -0.268 4.061 4.340 -0.019 0.000 0.204 86 L C 1.401 178.236 176.870 -0.058 0.000 1.076 86 L CA 2.146 56.972 54.840 -0.025 0.000 0.749 86 L CB -0.299 41.752 42.059 -0.014 0.000 0.903 86 L HN -0.841 7.358 8.230 -0.012 0.024 0.439 87 Q N -0.024 119.759 119.800 -0.029 0.000 1.954 87 Q HA -0.517 3.802 4.340 -0.034 0.000 0.215 87 Q C 2.339 178.302 176.000 -0.062 0.000 1.026 87 Q CA 3.535 59.319 55.803 -0.032 0.000 0.881 87 Q CB -0.392 28.341 28.738 -0.007 0.000 0.977 87 Q HN -0.100 8.161 8.270 -0.014 0.000 0.416 88 K N -1.689 118.697 120.400 -0.025 0.000 2.052 88 K HA -0.438 3.871 4.320 -0.018 0.000 0.215 88 K C 2.016 178.480 176.600 -0.227 0.000 1.053 88 K CA 3.116 59.390 56.287 -0.022 0.000 0.934 88 K CB -0.453 32.131 32.500 0.140 0.000 0.717 88 K HN -0.422 7.841 8.250 0.021 0.000 0.450 89 A N -1.296 121.203 122.820 -0.535 0.000 1.884 89 A HA -0.427 2.264 4.320 -2.715 0.000 0.219 89 A C 2.184 179.480 177.584 -0.481 0.000 1.197 89 A CA 2.937 54.219 52.037 -1.259 0.000 0.637 89 A CB -0.642 17.754 19.000 -1.006 0.000 0.827 89 A HN -0.520 7.449 8.150 -0.301 0.000 0.450 90 S N -0.244 115.308 115.700 -0.247 0.000 2.359 90 S HA -0.380 4.019 4.470 -0.118 0.000 0.224 90 S C 2.647 177.185 174.600 -0.103 0.000 1.035 90 S CA 3.342 61.465 58.200 -0.128 0.000 1.018 90 S CB -0.074 63.080 63.200 -0.076 0.000 0.876 90 S HN 0.362 8.348 8.310 -0.211 0.198 0.448 91 I N 3.265 123.782 120.570 -0.088 0.000 2.145 91 I HA -0.570 3.567 4.170 -0.056 0.000 0.244 91 I C 0.965 177.059 176.117 -0.039 0.000 1.075 91 I CA 3.882 65.149 61.300 -0.055 0.000 1.332 91 I CB -0.219 37.758 38.000 -0.039 0.000 1.033 91 I HN 0.672 8.638 8.210 -0.098 0.186 0.410 92 F N -0.158 119.676 119.950 -0.194 0.000 2.546 92 F HA -0.067 4.386 4.527 -0.123 0.000 0.298 92 F C 0.615 176.347 175.800 -0.113 0.000 1.120 92 F CA 1.846 59.754 58.000 -0.153 0.000 1.456 92 F CB 0.356 39.262 39.000 -0.156 0.000 1.088 92 F HN 0.272 8.504 8.300 0.017 0.079 0.572 93 L N -3.275 117.816 121.223 -0.219 0.000 2.529 93 L HA -0.160 3.937 4.340 -0.405 0.000 0.223 93 L C 0.387 177.134 176.870 -0.205 0.000 1.113 93 L CA 1.568 56.255 54.840 -0.254 0.000 0.861 93 L CB -0.018 41.964 42.059 -0.128 0.000 1.012 93 L HN 0.464 8.396 8.230 -0.112 0.232 0.461 94 K N -2.573 117.727 120.400 -0.166 0.000 2.362 94 K HA 0.066 4.316 4.320 -0.117 0.000 0.203 94 K C 1.585 178.113 176.600 -0.121 0.000 1.198 94 K CA 1.193 57.407 56.287 -0.121 0.000 0.908 94 K CB 1.298 33.750 32.500 -0.081 0.000 1.236 94 K HN -0.071 7.899 8.250 -0.152 0.189 0.487 95 T N -4.119 110.367 114.554 -0.114 0.000 3.088 95 T HA -0.083 4.223 4.350 -0.073 0.000 0.259 95 T C 0.524 175.150 174.700 -0.123 0.000 1.122 95 T CA 0.777 62.825 62.100 -0.088 0.000 1.095 95 T CB 0.935 69.773 68.868 -0.048 0.000 0.930 95 T HN 0.426 8.470 8.240 -0.106 0.132 0.508 96 R N -1.320 119.031 120.500 -0.248 0.000 3.301 96 R HA -0.402 3.701 4.340 -0.797 -0.242 0.249 96 R C -1.583 174.627 176.300 -0.149 0.000 0.964 96 R CA 1.035 56.907 56.100 -0.379 0.000 0.653 96 R CB -2.866 27.270 30.300 -0.273 0.000 1.043 96 R HN 0.131 8.174 8.270 -0.297 0.048 0.454 97 V N -3.013 116.906 119.914 0.008 0.000 2.716 97 V HA 0.159 4.369 4.120 0.149 0.000 0.284 97 V C -2.094 174.088 176.094 0.147 0.000 1.129 97 V CA -1.135 61.230 62.300 0.108 0.000 0.926 97 V CB 2.199 34.041 31.823 0.033 0.000 1.051 97 V HN -0.892 7.323 8.190 0.030 -0.006 0.458 98 V N 3.887 123.902 119.914 0.168 0.000 3.287 98 V HA 0.141 4.097 4.120 -0.273 0.000 0.306 98 V C -2.078 173.924 176.094 -0.154 0.000 1.103 98 V CA -1.726 60.471 62.300 -0.171 0.000 1.159 98 V CB -0.388 31.233 31.823 -0.338 0.000 1.036 98 V HN -0.173 8.173 8.190 0.260 0.000 0.487 99 P HA 0.147 4.540 4.420 -0.045 0.000 0.276 99 P C -0.245 177.090 177.300 0.057 0.000 1.244 99 P CA -1.052 61.992 63.100 -0.094 0.000 0.801 99 P CB 1.041 32.690 31.700 -0.087 0.000 1.006 100 D N 0.108 120.556 120.400 0.079 0.000 2.311 100 D HA -0.377 4.324 4.640 0.102 0.000 0.212 100 D C 0.127 176.522 176.300 0.158 0.000 0.972 100 D CA 2.345 56.408 54.000 0.105 0.000 0.887 100 D CB -0.093 40.752 40.800 0.074 0.000 0.915 100 D HN 0.315 8.718 8.370 0.055 0.000 0.497 101 N N -3.593 115.237 118.700 0.217 0.000 2.453 101 N HA -0.179 4.655 4.740 0.156 0.000 0.183 101 N C 0.322 176.029 175.510 0.329 0.000 1.041 101 N CA 1.494 54.698 53.050 0.257 0.000 0.900 101 N CB -0.160 38.508 38.487 0.301 0.000 0.961 101 N HN -0.031 8.418 8.380 0.198 0.050 0.443 102 W N -2.983 118.308 121.300 -0.016 0.000 2.780 102 W HA 0.078 4.704 4.660 -0.056 0.000 0.272 102 W C 0.439 176.964 176.519 0.010 0.000 1.116 102 W CA -0.654 56.670 57.345 -0.035 0.000 1.600 102 W CB 1.206 30.617 29.460 -0.083 0.000 1.086 102 W HN 0.041 8.319 8.180 0.477 0.188 0.584 103 K N -1.786 118.773 120.400 0.264 0.000 3.393 103 K HA -0.421 3.983 4.320 0.140 0.000 0.272 103 K C -0.226 176.471 176.600 0.162 0.000 1.004 103 K CA 0.388 56.774 56.287 0.165 0.000 0.764 103 K CB -1.474 31.100 32.500 0.123 0.000 1.373 103 K HN -0.338 8.073 8.250 0.267 0.000 0.458 104 M N -0.089 119.624 119.600 0.189 0.000 2.091 104 M HA -0.179 4.406 4.480 0.175 0.000 0.259 104 M C 0.075 176.451 176.300 0.126 0.000 1.076 104 M CA 2.531 57.934 55.300 0.172 0.000 1.111 104 M CB 0.509 33.225 32.600 0.194 0.000 1.291 104 M HN 0.068 8.484 8.290 0.209 0.000 0.417 105 D N -5.045 115.424 120.400 0.116 0.000 4.356 105 D HA 0.108 4.796 4.640 0.079 0.000 0.212 105 D C -1.477 174.872 176.300 0.082 0.000 1.367 105 D CA 0.406 54.459 54.000 0.089 0.000 0.791 105 D CB 0.555 41.405 40.800 0.083 0.000 1.503 105 D HN -0.322 8.124 8.370 0.127 0.000 0.800 106 I N -3.583 117.038 120.570 0.085 0.000 4.505 106 I HA 0.130 4.335 4.170 0.059 0.000 0.294 106 I C -0.096 176.057 176.117 0.061 0.000 1.144 106 I CA 0.964 62.306 61.300 0.071 0.000 1.325 106 I CB 0.895 38.944 38.000 0.081 0.000 1.663 106 I HN -0.599 7.667 8.210 0.094 0.000 0.454 107 S N 3.331 119.074 115.700 0.071 0.000 2.407 107 S HA -0.394 4.106 4.470 0.050 0.000 0.235 107 S C 1.593 176.223 174.600 0.050 0.000 1.036 107 S CA 3.408 61.644 58.200 0.059 0.000 1.013 107 S CB -0.950 62.293 63.200 0.070 0.000 0.820 107 S HN 0.279 8.642 8.310 0.088 0.000 0.476 108 E N -0.740 119.492 120.200 0.053 0.000 2.190 108 E HA -0.097 4.277 4.350 0.040 0.000 0.191 108 E C 1.565 178.186 176.600 0.036 0.000 0.978 108 E CA 1.237 57.663 56.400 0.043 0.000 0.839 108 E CB -0.088 29.639 29.700 0.045 0.000 0.787 108 E HN 0.036 8.408 8.360 0.060 0.024 0.473 109 I N -1.097 119.495 120.570 0.038 0.000 2.567 109 I HA -0.376 3.811 4.170 0.028 0.000 0.257 109 I C 1.146 177.278 176.117 0.026 0.000 1.184 109 I CA 1.783 63.102 61.300 0.031 0.000 1.451 109 I CB -0.243 37.777 38.000 0.033 0.000 1.089 109 I HN -0.724 7.392 8.210 0.045 0.121 0.441 110 L N -2.198 119.042 121.223 0.027 0.000 1.933 110 L HA -0.318 4.033 4.340 0.018 0.000 0.220 110 L C 0.168 177.049 176.870 0.018 0.000 1.078 110 L CA 2.346 57.199 54.840 0.021 0.000 0.773 110 L CB 0.038 42.111 42.059 0.022 0.000 0.890 110 L HN -0.600 7.504 8.230 0.032 0.145 0.434 111 E N -4.347 115.865 120.200 0.020 0.000 9.227 111 E HA -0.309 4.052 4.350 0.018 0.000 0.395 111 E C -0.447 176.161 176.600 0.014 0.000 1.429 111 E CA 0.591 57.001 56.400 0.017 0.000 2.482 111 E CB 0.081 29.791 29.700 0.016 0.000 1.056 111 E HN -0.333 8.040 8.360 0.022 0.000 0.417 112 S N 1.439 117.146 115.700 0.012 0.000 4.120 112 S HA -0.137 4.339 4.470 0.010 0.000 0.215 112 S C -0.810 173.795 174.600 0.009 0.000 1.347 112 S CA -0.355 57.851 58.200 0.010 0.000 0.889 112 S CB -0.984 62.222 63.200 0.009 0.000 1.585 112 S HN 0.139 8.456 8.310 0.012 0.000 0.447 113 G N 4.259 113.064 108.800 0.008 0.000 2.545 113 G HA2 -0.285 3.679 3.960 0.006 0.000 0.216 113 G HA3 -0.285 3.679 3.960 0.006 0.000 0.216 113 G C -2.282 172.622 174.900 0.008 0.000 1.314 113 G CA -0.525 44.579 45.100 0.007 0.000 0.906 113 G HN -0.352 7.909 8.290 0.009 0.034 0.563 114 P HA 0.004 4.429 4.420 0.008 0.000 0.217 114 P C -0.584 176.721 177.300 0.008 0.000 1.154 114 P CA 0.880 63.984 63.100 0.007 0.000 0.841 114 P CB 0.632 32.336 31.700 0.006 0.000 0.790 115 S N -0.918 114.786 115.700 0.007 0.000 2.862 115 S HA -0.021 4.454 4.470 0.009 0.000 0.148 115 S C -1.265 173.339 174.600 0.007 0.000 0.829 115 S CA 0.270 58.475 58.200 0.008 0.000 0.991 115 S CB -0.317 62.887 63.200 0.007 0.000 1.607 115 S HN -0.289 8.025 8.310 0.007 0.000 0.474 116 S N 1.609 117.313 115.700 0.007 0.000 3.400 116 S HA -0.225 4.249 4.470 0.007 0.000 0.854 116 S C 0.005 174.608 174.600 0.005 0.000 1.167 116 S CA 1.298 59.501 58.200 0.006 0.000 0.985 116 S CB 0.426 63.630 63.200 0.006 0.000 0.666 116 S HN -0.043 8.271 8.310 0.008 0.000 0.276 117 G N 0.000 108.803 108.800 0.005 0.000 5.446 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 117 G CA 0.000 45.102 45.100 0.004 0.000 0.502 117 G HN 0.000 8.293 8.290 0.005 0.000 0.925