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 1va8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPIT DERVYESIGH YGGETVKIVR IEKARDIPLG ATVRNEMDSV DATA SEQUENCE IISRIVKGGA AEKSGLLHEG DEVLEINGIE IRGKDVNEVF DLLSDMHGTL DATA SEQUENCE TFVLIPSSGP SSG 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.090 115.610 115.700 -0.000 0.000 2.561 2 S HA 0.572 5.042 4.470 -0.000 0.000 0.292 2 S C -1.811 172.789 174.600 -0.000 0.000 1.107 2 S CA -0.132 58.068 58.200 -0.000 0.000 0.969 2 S CB 1.080 64.280 63.200 -0.000 0.000 1.150 2 S HN 0.423 8.733 8.310 -0.000 0.000 0.451 3 S N 1.254 116.954 115.700 -0.000 0.000 2.611 3 S HA 0.559 5.029 4.470 -0.000 0.000 0.270 3 S C -0.478 174.122 174.600 0.000 0.000 1.131 3 S CA -0.036 58.164 58.200 -0.000 0.000 0.826 3 S CB 1.149 64.349 63.200 -0.000 0.000 1.095 3 S HN 0.428 8.738 8.310 -0.000 0.000 0.461 4 G N 0.966 109.766 108.800 0.000 0.000 3.441 4 G HA2 0.405 4.365 3.960 0.001 0.000 0.195 4 G HA3 0.405 4.365 3.960 0.001 0.000 0.195 4 G C -0.903 173.997 174.900 0.001 0.000 1.633 4 G CA 0.318 45.418 45.100 0.001 0.000 0.895 4 G HN 0.435 8.725 8.290 -0.000 0.000 0.654 5 S N -0.856 114.845 115.700 0.001 0.000 3.916 5 S HA 0.059 4.529 4.470 0.000 0.000 0.231 5 S C -0.452 174.148 174.600 0.000 0.000 1.161 5 S CA 0.211 58.411 58.200 0.001 0.000 0.938 5 S CB 0.807 64.008 63.200 0.002 0.000 1.170 5 S HN -0.077 8.234 8.310 0.001 0.000 0.508 6 S N 1.318 117.019 115.700 0.001 0.000 3.066 6 S HA -0.153 4.317 4.470 -0.000 0.000 0.845 6 S C -1.222 173.378 174.600 -0.001 0.000 0.957 6 S CA 0.001 58.201 58.200 -0.000 0.000 1.344 6 S CB 0.381 63.580 63.200 -0.001 0.000 0.987 6 S HN -0.082 8.229 8.310 0.001 0.000 0.359 7 G N 3.114 111.913 108.800 -0.001 0.000 2.265 7 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.246 7 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.246 7 G C -3.169 171.731 174.900 0.001 0.000 1.299 7 G CA -0.402 44.697 45.100 -0.001 0.000 1.117 7 G HN -0.080 8.210 8.290 -0.001 0.000 0.485 8 P HA 0.154 4.577 4.420 0.005 0.000 0.252 8 P C -1.429 175.875 177.300 0.006 0.000 1.727 8 P CA -0.249 62.853 63.100 0.004 0.000 1.134 8 P CB -1.087 30.614 31.700 0.002 0.000 1.876 9 I N 5.941 126.517 120.570 0.010 0.000 2.428 9 I HA -0.003 4.172 4.170 0.007 0.000 0.289 9 I C 0.132 176.259 176.117 0.016 0.000 1.019 9 I CA 0.006 61.312 61.300 0.011 0.000 1.351 9 I CB 0.581 38.588 38.000 0.012 0.000 1.412 9 I HN -0.205 7.996 8.210 0.011 0.016 0.513 10 T N 3.436 117.996 114.554 0.010 0.000 0.541 10 T HA -0.368 3.982 4.350 0.001 0.000 0.774 10 T C -0.997 173.710 174.700 0.012 0.000 0.992 10 T CA 0.893 62.998 62.100 0.007 0.000 4.077 10 T CB -0.032 68.840 68.868 0.007 0.000 2.303 10 T HN 0.116 8.359 8.240 0.006 0.000 0.398 11 D N 3.070 123.474 120.400 0.006 0.000 2.485 11 D HA 0.119 4.768 4.640 0.016 0.000 0.229 11 D C -0.276 176.045 176.300 0.035 0.000 1.101 11 D CA -0.327 53.679 54.000 0.011 0.000 0.906 11 D CB -0.365 40.429 40.800 -0.009 0.000 1.019 11 D HN 0.178 8.545 8.370 -0.005 0.000 0.516 12 E N 2.320 122.573 120.200 0.090 0.000 2.467 12 E HA -0.072 4.435 4.350 0.260 0.000 0.321 12 E C -0.672 176.113 176.600 0.308 0.000 1.388 12 E CA 0.075 56.617 56.400 0.237 0.000 1.508 12 E CB -1.826 27.991 29.700 0.195 0.000 1.250 12 E HN 0.459 8.860 8.360 0.069 0.000 0.500 13 R N -0.339 120.264 120.500 0.171 0.000 2.837 13 R HA 0.231 4.752 4.340 0.301 0.000 0.245 13 R C -1.951 174.351 176.300 0.004 0.000 1.712 13 R CA -0.400 55.785 56.100 0.141 0.000 1.539 13 R CB 0.748 31.078 30.300 0.050 0.000 1.490 13 R HN 0.200 8.435 8.270 0.043 0.061 0.667 14 V N -1.286 118.545 119.914 -0.139 0.000 3.590 14 V HA 0.236 4.293 4.120 -0.104 0.000 0.389 14 V C -1.041 174.870 176.094 -0.304 0.000 1.545 14 V CA -1.071 61.087 62.300 -0.238 0.000 1.448 14 V CB 0.250 31.904 31.823 -0.282 0.000 1.105 14 V HN -0.144 7.901 8.190 -0.242 0.000 0.537 15 Y N 2.364 122.656 120.300 -0.014 0.000 2.960 15 Y HA 0.048 4.595 4.550 -0.005 0.000 0.393 15 Y C -0.520 175.380 175.900 -0.001 0.000 1.118 15 Y CA -1.580 56.516 58.100 -0.007 0.000 1.850 15 Y CB -2.153 36.302 38.460 -0.009 0.000 1.827 15 Y HN -0.311 8.159 8.280 0.315 0.000 0.463 16 E N -1.506 118.743 120.200 0.082 0.000 7.832 16 E HA -0.234 4.139 4.350 0.038 0.000 0.464 16 E C -1.105 175.547 176.600 0.085 0.000 0.594 16 E CA 0.285 56.726 56.400 0.069 0.000 1.043 16 E CB 0.583 30.327 29.700 0.073 0.000 0.978 16 E HN -0.585 7.712 8.360 0.017 0.073 0.263 17 S N 1.622 117.373 115.700 0.085 0.000 2.558 17 S HA -0.163 4.365 4.470 0.096 0.000 0.293 17 S C -0.198 174.494 174.600 0.153 0.000 1.292 17 S CA 1.473 59.754 58.200 0.134 0.000 1.063 17 S CB 0.441 63.760 63.200 0.198 0.000 0.831 17 S HN 0.085 8.436 8.310 0.068 0.000 0.499 18 I N 4.418 125.074 120.570 0.143 0.000 2.498 18 I HA 0.069 4.316 4.170 0.129 0.000 0.301 18 I C 0.832 177.120 176.117 0.285 0.000 0.984 18 I CA -0.663 60.722 61.300 0.142 0.000 1.204 18 I CB 1.784 39.818 38.000 0.057 0.000 1.362 18 I HN -0.068 8.174 8.210 0.053 0.000 0.471 19 G N 2.901 111.835 108.800 0.224 0.000 2.433 19 G HA2 -0.295 3.786 3.960 0.201 0.000 0.216 19 G HA3 -0.295 3.755 3.960 0.148 0.000 0.216 19 G C -0.458 174.615 174.900 0.288 0.000 1.186 19 G CA 1.176 46.408 45.100 0.220 0.000 0.779 19 G HN 0.105 8.492 8.290 0.162 0.000 0.543 20 H N 2.075 121.240 119.070 0.157 0.000 3.215 20 H HA -0.207 4.428 4.556 0.132 0.000 0.253 20 H C -1.233 174.185 175.328 0.150 0.000 1.102 20 H CA 0.633 56.758 56.048 0.128 0.000 1.482 20 H CB -0.780 29.015 29.762 0.055 0.000 1.542 20 H HN -0.131 8.325 8.280 0.293 0.000 0.498 21 Y N 7.328 127.642 120.300 0.023 0.000 2.353 21 Y HA -0.014 4.577 4.550 0.069 0.000 0.340 21 Y C 0.043 175.972 175.900 0.048 0.000 0.972 21 Y CA -0.732 57.392 58.100 0.040 0.000 1.157 21 Y CB 1.224 39.686 38.460 0.002 0.000 1.157 21 Y HN -0.468 7.944 8.280 0.220 0.000 0.495 22 G N 6.032 114.894 108.800 0.104 0.000 2.693 22 G HA2 -0.531 3.468 3.960 0.065 0.000 0.354 22 G HA3 -0.531 3.478 3.960 0.082 0.000 0.354 22 G C -0.104 174.876 174.900 0.133 0.000 1.207 22 G CA 1.338 46.495 45.100 0.097 0.000 0.958 22 G HN 0.268 8.553 8.290 -0.009 0.000 0.560 23 G N 1.827 110.682 108.800 0.093 0.000 4.644 23 G HA2 0.256 4.275 3.960 0.099 0.000 0.307 23 G HA3 0.256 4.253 3.960 0.062 0.000 0.307 23 G C -1.517 173.403 174.900 0.034 0.000 1.331 23 G CA -0.029 45.114 45.100 0.072 0.000 1.059 23 G HN 0.312 8.652 8.290 0.083 0.000 0.590 24 E N 0.292 120.501 120.200 0.016 0.000 2.391 24 E HA 0.409 4.746 4.350 -0.023 0.000 0.256 24 E C -1.928 174.625 176.600 -0.078 0.000 0.975 24 E CA -1.360 55.031 56.400 -0.015 0.000 0.881 24 E CB 1.851 31.560 29.700 0.016 0.000 1.728 24 E HN 0.527 8.854 8.360 0.030 0.051 0.446 25 T N -2.110 112.400 114.554 -0.073 0.000 2.937 25 T HA 0.290 4.567 4.350 -0.122 0.000 0.297 25 T C -0.640 173.999 174.700 -0.101 0.000 0.991 25 T CA -1.097 60.944 62.100 -0.098 0.000 0.990 25 T CB 1.512 70.325 68.868 -0.092 0.000 0.991 25 T HN -0.053 8.154 8.240 -0.056 0.000 0.440 26 V N 0.299 120.138 119.914 -0.124 0.000 2.630 26 V HA 0.349 4.360 4.120 -0.182 0.000 0.305 26 V C -1.511 174.519 176.094 -0.107 0.000 1.046 26 V CA -2.629 59.556 62.300 -0.191 0.000 0.934 26 V CB 1.386 32.939 31.823 -0.449 0.000 1.003 26 V HN -0.138 8.000 8.190 -0.087 0.000 0.451 27 K N 4.142 124.487 120.400 -0.091 0.000 2.265 27 K HA 0.331 4.631 4.320 -0.034 0.000 0.267 27 K C -1.642 174.947 176.600 -0.018 0.000 0.994 27 K CA -1.424 54.836 56.287 -0.044 0.000 0.860 27 K CB 1.984 34.460 32.500 -0.039 0.000 1.099 27 K HN 0.601 8.660 8.250 -0.107 0.126 0.448 28 I N 5.043 125.617 120.570 0.008 0.000 2.353 28 I HA 0.525 4.951 4.170 0.054 -0.224 0.293 28 I C -0.094 176.058 176.117 0.059 0.000 0.992 28 I CA -1.274 60.052 61.300 0.044 0.000 1.268 28 I CB 1.238 39.267 38.000 0.049 0.000 1.387 28 I HN 0.347 8.561 8.210 0.007 0.000 0.478 29 V N 4.539 124.517 119.914 0.108 0.000 2.567 29 V HA 0.399 4.558 4.120 0.064 0.000 0.298 29 V C -1.506 174.699 176.094 0.184 0.000 1.047 29 V CA -1.881 60.478 62.300 0.098 0.000 0.880 29 V CB 3.003 34.849 31.823 0.039 0.000 1.009 29 V HN 0.751 8.932 8.190 0.161 0.106 0.429 30 R N 6.945 127.526 120.500 0.137 0.000 2.210 30 R HA 0.477 5.223 4.340 0.260 -0.249 0.338 30 R C -0.423 175.962 176.300 0.141 0.000 1.062 30 R CA -0.345 55.858 56.100 0.171 0.000 0.902 30 R CB 0.474 30.840 30.300 0.109 0.000 1.050 30 R HN 0.268 8.591 8.270 0.089 0.000 0.461 31 I N 5.465 126.167 120.570 0.219 0.000 2.412 31 I HA 0.174 4.370 4.170 0.043 0.000 0.296 31 I C -1.394 174.820 176.117 0.161 0.000 0.987 31 I CA -1.155 60.209 61.300 0.106 0.000 1.180 31 I CB 3.485 41.419 38.000 -0.109 0.000 1.340 31 I HN 0.436 8.909 8.210 0.439 0.000 0.455 32 E N 6.557 126.813 120.200 0.093 0.000 2.130 32 E HA 0.101 4.655 4.350 0.114 -0.136 0.284 32 E C -1.523 175.131 176.600 0.090 0.000 1.018 32 E CA -0.835 55.620 56.400 0.092 0.000 0.817 32 E CB 0.769 30.506 29.700 0.061 0.000 1.078 32 E HN 0.346 8.740 8.360 0.057 0.000 0.396 33 K N 6.037 126.507 120.400 0.117 0.000 2.450 33 K HA 0.269 4.639 4.320 0.085 0.000 0.257 33 K C -1.185 175.483 176.600 0.113 0.000 0.953 33 K CA -1.395 54.960 56.287 0.113 0.000 0.844 33 K CB 2.768 35.356 32.500 0.147 0.000 1.103 33 K HN -0.107 8.094 8.250 0.135 0.130 0.429 34 A N 5.993 128.861 122.820 0.079 0.000 2.387 34 A HA -0.092 4.257 4.320 0.047 0.000 0.251 34 A C 0.985 178.623 177.584 0.090 0.000 1.113 34 A CA 0.702 52.775 52.037 0.060 0.000 0.794 34 A CB 0.412 19.433 19.000 0.034 0.000 1.069 34 A HN 0.687 8.875 8.150 0.063 0.000 0.506 35 R N -1.881 118.639 120.500 0.034 0.000 2.339 35 R HA -0.195 4.239 4.340 0.157 0.000 0.199 35 R C -1.263 175.083 176.300 0.077 0.000 1.018 35 R CA 1.645 57.764 56.100 0.032 0.000 1.036 35 R CB -0.283 29.930 30.300 -0.146 0.000 0.899 35 R HN 0.486 8.751 8.270 -0.009 0.000 0.473 36 D N -6.089 114.344 120.400 0.056 0.000 2.822 36 D HA 0.086 4.760 4.640 0.058 0.000 0.327 36 D C -1.337 174.986 176.300 0.039 0.000 1.577 36 D CA -0.614 53.413 54.000 0.045 0.000 0.785 36 D CB 0.078 40.892 40.800 0.024 0.000 1.199 36 D HN -0.308 8.007 8.370 0.048 0.083 0.443 37 I N 1.897 122.498 120.570 0.053 0.000 2.406 37 I HA 0.388 4.575 4.170 0.027 0.000 0.290 37 I C -2.436 173.708 176.117 0.046 0.000 0.999 37 I CA -3.108 58.217 61.300 0.042 0.000 1.124 37 I CB 2.557 40.582 38.000 0.042 0.000 1.289 37 I HN -0.695 7.482 8.210 0.074 0.077 0.441 38 P HA 0.184 4.621 4.420 0.028 0.000 0.276 38 P C -0.093 177.221 177.300 0.024 0.000 1.252 38 P CA -1.103 62.008 63.100 0.018 0.000 0.802 38 P CB 0.845 32.539 31.700 -0.009 0.000 1.035 39 L N 1.010 122.251 121.223 0.031 0.000 2.023 39 L HA -0.194 4.178 4.340 0.052 0.000 0.205 39 L C 0.790 177.660 176.870 -0.000 0.000 1.073 39 L CA 2.218 57.084 54.840 0.043 0.000 0.745 39 L CB -0.381 41.742 42.059 0.106 0.000 0.900 39 L HN 0.177 8.422 8.230 0.026 0.000 0.435 40 G N -4.990 103.796 108.800 -0.023 0.000 2.225 40 G HA2 -0.328 3.598 3.960 -0.056 0.000 0.264 40 G HA3 -0.328 3.610 3.960 -0.036 0.000 0.264 40 G C -1.681 173.198 174.900 -0.036 0.000 1.060 40 G CA 0.217 45.293 45.100 -0.040 0.000 0.833 40 G HN -0.042 8.225 8.290 -0.038 0.000 0.498 41 A N -1.020 121.793 122.820 -0.012 0.000 2.402 41 A HA 0.536 4.942 4.320 -0.013 -0.093 0.291 41 A C -1.402 176.233 177.584 0.085 0.000 1.051 41 A CA -0.724 51.323 52.037 0.017 0.000 0.716 41 A CB 2.886 21.895 19.000 0.015 0.000 1.223 41 A HN -0.484 7.663 8.150 -0.006 0.000 0.425 42 T N 5.290 119.882 114.554 0.064 0.000 2.913 42 T HA 0.168 4.627 4.350 0.183 0.000 0.287 42 T C -1.228 173.584 174.700 0.187 0.000 1.008 42 T CA -0.434 61.745 62.100 0.132 0.000 1.067 42 T CB 0.821 69.720 68.868 0.052 0.000 0.996 42 T HN 0.734 8.867 8.240 0.023 0.121 0.513 43 V N -1.257 118.829 119.914 0.287 0.000 2.888 43 V HA 0.381 4.621 4.120 0.096 -0.062 0.309 43 V C -1.947 174.212 176.094 0.109 0.000 1.114 43 V CA -2.684 59.704 62.300 0.147 0.000 0.940 43 V CB 3.900 35.765 31.823 0.070 0.000 1.021 43 V HN 0.033 8.509 8.190 0.475 0.000 0.426 44 R N 3.208 123.738 120.500 0.049 0.000 2.691 44 R HA 0.342 4.715 4.340 0.055 0.000 0.259 44 R C -1.802 174.498 176.300 0.000 0.000 1.048 44 R CA -2.254 53.867 56.100 0.034 0.000 1.086 44 R CB 1.933 32.249 30.300 0.028 0.000 1.166 44 R HN 0.620 8.912 8.270 0.037 0.000 0.526 45 N N 0.442 119.142 118.700 0.001 0.000 2.558 45 N HA -0.028 4.693 4.740 -0.031 0.000 0.233 45 N C -0.787 174.718 175.510 -0.007 0.000 1.038 45 N CA 0.282 53.324 53.050 -0.014 0.000 0.934 45 N CB 0.459 38.940 38.487 -0.010 0.000 1.175 45 N HN 0.316 8.704 8.380 0.013 0.000 0.512 46 E N 4.413 124.607 120.200 -0.010 0.000 2.345 46 E HA 0.022 4.371 4.350 -0.002 0.000 0.259 46 E C 1.090 177.687 176.600 -0.006 0.000 1.117 46 E CA -1.076 55.321 56.400 -0.006 0.000 0.913 46 E CB 1.230 30.927 29.700 -0.005 0.000 1.057 46 E HN 0.294 8.644 8.360 -0.017 0.000 0.432 47 M N -0.664 118.935 119.600 -0.003 0.000 2.492 47 M HA -0.352 4.127 4.480 -0.001 0.000 0.253 47 M C -0.259 176.039 176.300 -0.004 0.000 1.038 47 M CA 3.739 59.038 55.300 -0.002 0.000 1.046 47 M CB -0.367 32.233 32.600 -0.000 0.000 1.330 47 M HN 0.301 8.590 8.290 -0.001 0.000 0.440 48 D N -6.071 114.326 120.400 -0.005 0.000 2.704 48 D HA 0.185 4.819 4.640 -0.010 0.000 0.291 48 D C -1.767 174.527 176.300 -0.010 0.000 1.610 48 D CA -0.198 53.798 54.000 -0.007 0.000 0.807 48 D CB 2.873 43.671 40.800 -0.003 0.000 1.233 48 D HN 0.117 8.497 8.370 -0.005 -0.014 0.445 49 S N -0.764 114.929 115.700 -0.012 0.000 2.570 49 S HA 0.208 4.668 4.470 -0.017 0.000 0.286 49 S C -2.097 172.488 174.600 -0.025 0.000 1.099 49 S CA -1.121 57.070 58.200 -0.016 0.000 0.913 49 S CB 3.430 66.624 63.200 -0.010 0.000 1.085 49 S HN -0.692 7.487 8.310 -0.011 0.124 0.480 50 V N 4.758 124.652 119.914 -0.033 0.000 2.288 50 V HA 0.244 4.476 4.120 -0.050 -0.142 0.266 50 V C -1.118 174.961 176.094 -0.025 0.000 1.048 50 V CA -1.188 61.084 62.300 -0.047 0.000 0.842 50 V CB -0.916 30.857 31.823 -0.083 0.000 1.064 50 V HN 0.336 8.508 8.190 -0.030 0.000 0.472 51 I N 7.521 128.083 120.570 -0.013 0.000 2.664 51 I HA 0.600 4.973 4.170 0.005 -0.200 0.308 51 I C -0.021 176.105 176.117 0.016 0.000 0.984 51 I CA -2.276 59.026 61.300 0.003 0.000 1.213 51 I CB 2.891 40.893 38.000 0.004 0.000 1.379 51 I HN -0.273 7.929 8.210 -0.014 0.000 0.501 52 I N 2.066 122.651 120.570 0.026 0.000 2.696 52 I HA -0.163 4.132 4.170 0.052 -0.093 0.284 52 I C 0.152 176.289 176.117 0.034 0.000 1.129 52 I CA 0.281 61.603 61.300 0.037 0.000 1.410 52 I CB -1.101 36.919 38.000 0.034 0.000 1.399 52 I HN 0.259 8.483 8.210 0.024 0.000 0.579 53 S N 6.610 122.336 115.700 0.045 0.000 2.691 53 S HA 0.125 4.612 4.470 0.027 0.000 0.241 53 S C -0.606 174.005 174.600 0.019 0.000 1.077 53 S CA 0.296 58.517 58.200 0.036 0.000 0.900 53 S CB 2.033 65.266 63.200 0.054 0.000 0.805 53 S HN 0.713 8.924 8.310 0.062 0.137 0.529 54 R N -1.521 118.989 120.500 0.017 0.000 2.716 54 R HA 0.233 4.831 4.340 -0.021 -0.270 0.271 54 R C -2.643 173.642 176.300 -0.025 0.000 1.028 54 R CA -0.933 55.161 56.100 -0.010 0.000 0.883 54 R CB 3.293 33.587 30.300 -0.010 0.000 1.250 54 R HN -0.448 7.719 8.270 0.037 0.125 0.465 55 I N 2.214 122.750 120.570 -0.057 0.000 2.418 55 I HA 0.154 4.289 4.170 -0.057 0.000 0.287 55 I C -0.929 175.147 176.117 -0.068 0.000 1.008 55 I CA -2.557 58.697 61.300 -0.077 0.000 1.104 55 I CB 0.884 38.799 38.000 -0.141 0.000 1.264 55 I HN 0.195 8.367 8.210 -0.063 0.000 0.438 56 V N 7.167 127.046 119.914 -0.057 0.000 2.686 56 V HA 0.092 4.183 4.120 -0.049 0.000 0.295 56 V C -0.471 175.592 176.094 -0.051 0.000 1.057 56 V CA -2.038 60.231 62.300 -0.051 0.000 1.012 56 V CB 0.645 32.438 31.823 -0.050 0.000 1.006 56 V HN 1.031 9.066 8.190 -0.052 0.124 0.477 57 K N 6.144 126.517 120.400 -0.044 0.000 2.202 57 K HA -0.040 4.489 4.320 -0.044 -0.236 0.264 57 K C 1.003 177.583 176.600 -0.032 0.000 1.010 57 K CA 0.648 56.912 56.287 -0.039 0.000 0.940 57 K CB 0.590 33.070 32.500 -0.033 0.000 0.983 57 K HN 0.223 8.448 8.250 -0.041 0.000 0.475 58 G N 2.463 111.246 108.800 -0.028 0.000 2.168 58 G HA2 -0.276 3.673 3.960 -0.018 0.000 0.263 58 G HA3 -0.276 3.672 3.960 -0.019 0.000 0.263 58 G C -0.432 174.456 174.900 -0.021 0.000 0.977 58 G CA -0.032 45.055 45.100 -0.021 0.000 0.659 58 G HN 0.293 8.566 8.290 -0.028 0.000 0.533 59 G N -1.533 107.250 108.800 -0.028 0.000 2.448 59 G HA2 0.095 4.043 3.960 -0.020 0.000 0.285 59 G HA3 0.095 4.099 3.960 -0.034 -0.065 0.285 59 G C -0.406 174.478 174.900 -0.027 0.000 1.176 59 G CA -1.560 43.524 45.100 -0.027 0.000 0.852 59 G HN -0.918 7.281 8.290 -0.035 0.070 0.530 60 A N 4.352 127.161 122.820 -0.018 0.000 1.978 60 A HA -0.371 3.942 4.320 -0.011 0.000 0.220 60 A C 1.607 179.155 177.584 -0.059 0.000 1.170 60 A CA 3.248 55.274 52.037 -0.019 0.000 0.636 60 A CB -0.119 18.887 19.000 0.010 0.000 0.810 60 A HN 0.018 8.163 8.150 -0.008 0.000 0.448 61 A N -1.324 121.449 122.820 -0.078 0.000 1.841 61 A HA -0.286 3.919 4.320 -0.191 0.000 0.214 61 A C 1.739 179.272 177.584 -0.085 0.000 1.195 61 A CA 2.945 54.908 52.037 -0.122 0.000 0.611 61 A CB -0.629 18.304 19.000 -0.111 0.000 0.835 61 A HN 0.088 8.189 8.150 -0.057 0.015 0.443 62 E N -1.097 119.060 120.200 -0.071 0.000 2.031 62 E HA -0.437 3.865 4.350 -0.081 0.000 0.193 62 E C 1.606 178.185 176.600 -0.035 0.000 0.994 62 E CA 2.491 58.853 56.400 -0.064 0.000 0.800 62 E CB -0.222 29.438 29.700 -0.067 0.000 0.752 62 E HN -0.066 8.254 8.360 -0.067 0.000 0.447 63 K N -3.201 117.181 120.400 -0.031 0.000 2.001 63 K HA -0.372 3.940 4.320 -0.013 0.000 0.223 63 K C 2.922 179.515 176.600 -0.012 0.000 1.055 63 K CA 2.556 58.832 56.287 -0.017 0.000 0.965 63 K CB 0.026 32.518 32.500 -0.014 0.000 0.730 63 K HN 0.380 8.500 8.250 -0.034 0.110 0.449 64 S N -2.477 113.211 115.700 -0.021 0.000 2.383 64 S HA -0.219 4.247 4.470 -0.007 0.000 0.229 64 S C 1.380 175.976 174.600 -0.005 0.000 1.030 64 S CA 1.612 59.802 58.200 -0.018 0.000 1.002 64 S CB 0.434 63.612 63.200 -0.038 0.000 0.829 64 S HN -0.492 7.800 8.310 -0.031 0.000 0.467 65 G N 1.169 109.969 108.800 0.000 0.000 2.272 65 G HA2 -0.335 3.709 3.960 0.080 0.000 0.280 65 G HA3 -0.335 3.672 3.960 0.079 0.000 0.280 65 G C -0.530 174.412 174.900 0.070 0.000 1.067 65 G CA 0.914 46.052 45.100 0.064 0.000 0.902 65 G HN 0.101 8.171 8.290 -0.022 0.206 0.500 66 L N -4.100 117.129 121.223 0.010 0.000 2.858 66 L HA 0.212 4.544 4.340 -0.013 0.000 0.251 66 L C -0.546 176.312 176.870 -0.020 0.000 1.149 66 L CA -1.018 53.807 54.840 -0.024 0.000 0.955 66 L CB 0.720 42.737 42.059 -0.069 0.000 1.289 66 L HN -0.812 7.395 8.230 -0.039 0.000 0.542 67 L N -1.349 119.894 121.223 0.033 0.000 2.381 67 L HA 0.281 4.633 4.340 0.020 0.000 0.274 67 L C -1.572 175.389 176.870 0.153 0.000 0.988 67 L CA -0.840 54.015 54.840 0.025 0.000 0.824 67 L CB 2.730 44.721 42.059 -0.113 0.000 1.263 67 L HN -0.867 7.346 8.230 0.053 0.049 0.410 68 H N 2.173 121.215 119.070 -0.046 0.000 2.865 68 H HA 0.247 4.785 4.556 -0.030 0.000 0.372 68 H C -1.275 174.042 175.328 -0.018 0.000 1.173 68 H CA -2.135 53.895 56.048 -0.030 0.000 1.147 68 H CB 4.346 34.092 29.762 -0.027 0.000 1.805 68 H HN 0.056 8.670 8.280 0.161 -0.237 0.553 69 E N 0.958 121.187 120.200 0.049 0.000 2.415 69 E HA -0.319 4.044 4.350 0.022 0.000 0.260 69 E C 0.298 176.927 176.600 0.049 0.000 1.016 69 E CA 1.402 57.821 56.400 0.031 0.000 0.924 69 E CB -0.161 29.542 29.700 0.005 0.000 0.961 69 E HN 0.241 8.591 8.360 -0.017 0.000 0.459 70 G N 4.070 112.891 108.800 0.035 0.000 2.231 70 G HA2 -0.276 3.696 3.960 0.019 0.000 0.206 70 G HA3 -0.276 3.701 3.960 0.028 0.000 0.206 70 G C -0.714 174.199 174.900 0.021 0.000 0.996 70 G CA -0.542 44.574 45.100 0.026 0.000 0.645 70 G HN -0.181 8.126 8.290 0.030 0.000 0.498 71 D N 2.983 123.401 120.400 0.030 0.000 2.389 71 D HA -0.010 4.812 4.640 0.010 -0.177 0.247 71 D C -1.352 174.956 176.300 0.013 0.000 1.128 71 D CA 1.182 55.195 54.000 0.020 0.000 0.884 71 D CB 1.394 42.212 40.800 0.031 0.000 1.194 71 D HN -0.419 7.919 8.370 0.043 0.058 0.441 72 E N 4.968 125.168 120.200 -0.001 0.000 2.134 72 E HA 0.188 4.651 4.350 -0.002 -0.114 0.278 72 E C -1.344 175.250 176.600 -0.010 0.000 0.959 72 E CA -1.214 55.181 56.400 -0.008 0.000 0.783 72 E CB 1.821 31.509 29.700 -0.019 0.000 1.095 72 E HN -0.318 8.036 8.360 -0.011 0.000 0.399 73 V N 5.615 125.529 119.914 0.001 0.000 2.498 73 V HA -0.137 3.998 4.120 0.025 0.000 0.279 73 V C -0.816 175.268 176.094 -0.018 0.000 1.048 73 V CA 0.048 62.354 62.300 0.010 0.000 0.967 73 V CB -0.239 31.603 31.823 0.031 0.000 0.988 73 V HN 0.791 8.868 8.190 -0.001 0.113 0.473 74 L N 5.213 126.416 121.223 -0.032 0.000 2.666 74 L HA 0.273 4.608 4.340 -0.008 0.000 0.184 74 L C -0.274 176.598 176.870 0.005 0.000 1.092 74 L CA 0.869 55.694 54.840 -0.025 0.000 0.857 74 L CB 1.412 43.418 42.059 -0.088 0.000 1.281 74 L HN -0.061 8.148 8.230 -0.035 0.000 0.489 75 E N -2.782 117.413 120.200 -0.008 0.000 2.314 75 E HA 0.744 5.292 4.350 -0.007 -0.202 0.272 75 E C -2.039 174.519 176.600 -0.070 0.000 0.884 75 E CA -1.325 55.075 56.400 0.001 0.000 0.753 75 E CB 4.517 34.271 29.700 0.091 0.000 1.213 75 E HN -0.716 7.619 8.360 -0.041 0.000 0.432 76 I N 3.222 123.715 120.570 -0.128 0.000 2.493 76 I HA 0.451 4.598 4.170 -0.338 -0.180 0.279 76 I C -0.483 175.497 176.117 -0.228 0.000 1.045 76 I CA -0.959 60.170 61.300 -0.285 0.000 1.106 76 I CB 1.669 39.424 38.000 -0.408 0.000 1.216 76 I HN 0.811 8.857 8.210 -0.098 0.106 0.459 77 N N 5.978 124.565 118.700 -0.189 0.000 2.965 77 N HA -0.357 4.327 4.740 -0.094 0.000 0.232 77 N C -0.687 174.786 175.510 -0.063 0.000 0.913 77 N CA 1.782 54.762 53.050 -0.117 0.000 0.981 77 N CB 0.098 38.505 38.487 -0.133 0.000 1.077 77 N HN 0.916 9.187 8.380 -0.182 0.000 0.589 78 G N -4.823 103.948 108.800 -0.049 0.000 2.428 78 G HA2 -0.272 3.874 3.960 0.013 0.000 0.199 78 G HA3 -0.272 3.675 3.960 -0.022 0.000 0.199 78 G C -0.770 174.117 174.900 -0.022 0.000 1.005 78 G CA -0.347 44.743 45.100 -0.017 0.000 0.671 78 G HN 0.227 8.477 8.290 -0.062 0.002 0.485 79 I N 2.574 123.115 120.570 -0.048 0.000 2.588 79 I HA -0.149 4.000 4.170 -0.035 0.000 0.283 79 I C -0.102 175.996 176.117 -0.033 0.000 1.119 79 I CA 0.525 61.798 61.300 -0.045 0.000 1.419 79 I CB 0.738 38.700 38.000 -0.063 0.000 1.394 79 I HN -0.668 7.442 8.210 -0.071 0.058 0.562 80 E N 5.010 125.199 120.200 -0.018 0.000 2.390 80 E HA 0.076 4.557 4.350 0.016 -0.121 0.261 80 E C -0.458 176.129 176.600 -0.023 0.000 1.076 80 E CA 1.849 58.247 56.400 -0.004 0.000 0.905 80 E CB 0.731 30.434 29.700 0.004 0.000 0.984 80 E HN 0.153 8.501 8.360 -0.020 0.000 0.427 81 I N -1.154 119.406 120.570 -0.017 0.000 4.228 81 I HA 0.124 4.265 4.170 -0.049 0.000 0.298 81 I C -0.143 175.957 176.117 -0.029 0.000 1.206 81 I CA 0.173 61.452 61.300 -0.036 0.000 1.322 81 I CB 2.114 40.090 38.000 -0.041 0.000 1.411 81 I HN 0.546 8.690 8.210 0.001 0.066 0.454 82 R N 3.028 123.521 120.500 -0.011 0.000 2.549 82 R HA -0.322 4.009 4.340 -0.015 0.000 0.336 82 R C 0.583 176.877 176.300 -0.010 0.000 0.891 82 R CA 2.370 58.466 56.100 -0.007 0.000 1.102 82 R CB -0.539 29.770 30.300 0.013 0.000 0.899 82 R HN -0.712 7.559 8.270 0.001 0.000 0.407 83 G N 5.777 114.565 108.800 -0.019 0.000 2.313 83 G HA2 -0.399 3.596 3.960 -0.016 0.000 0.215 83 G HA3 -0.399 3.553 3.960 -0.013 0.000 0.215 83 G C -0.287 174.596 174.900 -0.030 0.000 1.023 83 G CA -0.435 44.654 45.100 -0.019 0.000 0.626 83 G HN 0.070 8.346 8.290 -0.024 0.000 0.503 84 K N 0.787 121.164 120.400 -0.040 0.000 2.185 84 K HA -0.173 4.122 4.320 -0.043 0.000 0.245 84 K C -1.569 174.990 176.600 -0.069 0.000 1.035 84 K CA 1.142 57.397 56.287 -0.054 0.000 0.847 84 K CB 0.737 33.198 32.500 -0.065 0.000 1.056 84 K HN 0.096 8.121 8.250 -0.037 0.203 0.518 85 D N -2.855 117.495 120.400 -0.083 0.000 2.269 85 D HA 0.119 4.710 4.640 -0.081 0.000 0.244 85 D C 1.622 177.809 176.300 -0.188 0.000 0.992 85 D CA -1.671 52.273 54.000 -0.094 0.000 0.894 85 D CB 2.821 43.590 40.800 -0.051 0.000 1.248 85 D HN -0.205 8.118 8.370 -0.078 0.000 0.468 86 V N 1.764 121.544 119.914 -0.224 0.000 2.278 86 V HA -0.517 3.147 4.120 -0.759 0.000 0.251 86 V C 1.174 176.909 176.094 -0.598 0.000 1.062 86 V CA 4.752 66.732 62.300 -0.534 0.000 1.038 86 V CB -0.109 31.590 31.823 -0.207 0.000 0.646 86 V HN -0.267 8.025 8.190 -0.131 -0.181 0.447 87 N N -0.440 118.229 118.700 -0.052 0.000 2.069 87 N HA -0.337 4.686 4.740 0.473 0.000 0.191 87 N C 1.859 177.395 175.510 0.043 0.000 1.031 87 N CA 3.915 57.058 53.050 0.154 0.000 0.852 87 N CB -0.567 37.987 38.487 0.111 0.000 1.018 87 N HN -0.323 8.205 8.380 -0.007 -0.152 0.423 88 E N 0.057 120.229 120.200 -0.047 0.000 2.038 88 E HA -0.304 4.040 4.350 -0.009 0.000 0.195 88 E C 2.450 179.005 176.600 -0.075 0.000 1.000 88 E CA 3.149 59.521 56.400 -0.047 0.000 0.803 88 E CB -0.146 29.520 29.700 -0.057 0.000 0.750 88 E HN 0.110 8.360 8.360 -0.063 0.072 0.448 89 V N -0.493 119.307 119.914 -0.191 0.000 2.287 89 V HA -0.511 3.538 4.120 -0.118 0.000 0.248 89 V C 2.136 178.183 176.094 -0.078 0.000 1.053 89 V CA 5.152 67.331 62.300 -0.202 0.000 1.027 89 V CB -0.269 31.347 31.823 -0.344 0.000 0.646 89 V HN 0.589 8.511 8.190 -0.262 0.111 0.447 90 F N -0.624 119.337 119.950 0.017 0.000 2.102 90 F HA -0.366 4.180 4.527 0.032 0.000 0.298 90 F C 2.366 178.171 175.800 0.008 0.000 1.105 90 F CA 2.454 60.465 58.000 0.019 0.000 1.239 90 F CB -1.297 37.713 39.000 0.016 0.000 0.991 90 F HN 0.550 8.427 8.300 -0.405 0.180 0.474 91 D N -1.202 119.309 120.400 0.185 0.000 2.218 91 D HA -0.277 4.423 4.640 0.099 0.000 0.204 91 D C 2.645 178.971 176.300 0.043 0.000 0.976 91 D CA 3.048 57.104 54.000 0.094 0.000 0.853 91 D CB 0.024 40.860 40.800 0.060 0.000 0.939 91 D HN 0.543 8.888 8.370 0.171 0.128 0.481 92 L N 0.101 121.341 121.223 0.028 0.000 1.961 92 L HA -0.324 3.998 4.340 -0.029 0.000 0.209 92 L C 1.932 178.792 176.870 -0.017 0.000 1.075 92 L CA 3.286 58.117 54.840 -0.015 0.000 0.749 92 L CB 0.157 42.193 42.059 -0.039 0.000 0.890 92 L HN -0.084 7.936 8.230 0.034 0.230 0.433 93 L N -2.370 118.868 121.223 0.024 0.000 1.978 93 L HA -0.556 3.779 4.340 -0.007 0.000 0.218 93 L C 2.554 179.442 176.870 0.030 0.000 1.075 93 L CA 2.994 57.862 54.840 0.046 0.000 0.767 93 L CB -0.563 41.591 42.059 0.157 0.000 0.890 93 L HN -0.267 7.993 8.230 0.050 0.000 0.434 94 S N -3.401 112.339 115.700 0.066 0.000 2.389 94 S HA -0.337 4.169 4.470 0.060 0.000 0.231 94 S C 1.085 175.682 174.600 -0.006 0.000 1.052 94 S CA 2.975 61.204 58.200 0.047 0.000 1.053 94 S CB -0.093 63.143 63.200 0.060 0.000 0.886 94 S HN -0.009 8.368 8.310 0.111 0.000 0.456 95 D N 1.726 122.100 120.400 -0.044 0.000 2.123 95 D HA -0.071 4.529 4.640 -0.066 0.000 0.200 95 D C 0.967 177.071 176.300 -0.327 0.000 0.976 95 D CA 1.899 55.832 54.000 -0.112 0.000 0.831 95 D CB 0.952 41.702 40.800 -0.083 0.000 0.974 95 D HN -0.336 7.907 8.370 -0.022 0.114 0.469 96 M N -2.417 117.012 119.600 -0.286 0.000 2.202 96 M HA 0.047 4.148 4.480 -0.633 0.000 0.316 96 M C -1.264 174.807 176.300 -0.381 0.000 1.138 96 M CA 0.763 55.814 55.300 -0.415 0.000 1.151 96 M CB 1.206 33.695 32.600 -0.185 0.000 1.422 96 M HN -0.104 7.893 8.290 -0.154 0.201 0.471 97 H N -5.022 114.066 119.070 0.029 0.000 3.079 97 H HA 0.078 4.668 4.556 0.057 0.000 0.356 97 H C -0.680 174.672 175.328 0.039 0.000 1.221 97 H CA -1.292 54.780 56.048 0.041 0.000 1.185 97 H CB 1.842 31.624 29.762 0.032 0.000 1.882 97 H HN 0.097 8.270 8.280 -0.180 0.000 0.543 98 G N 0.875 109.796 108.800 0.202 0.000 2.549 98 G HA2 -0.187 3.835 3.960 0.104 0.000 0.404 98 G HA3 -0.187 3.850 3.960 0.129 0.000 0.404 98 G C -1.035 173.941 174.900 0.125 0.000 1.292 98 G CA -0.478 44.703 45.100 0.134 0.000 0.935 98 G HN 0.765 9.032 8.290 0.190 0.138 0.512 99 T N 3.825 118.440 114.554 0.101 0.000 2.771 99 T HA -0.200 4.362 4.350 0.134 -0.132 0.277 99 T C -0.158 174.605 174.700 0.105 0.000 0.919 99 T CA 1.349 63.514 62.100 0.109 0.000 1.163 99 T CB -0.438 68.479 68.868 0.081 0.000 0.876 99 T HN 0.073 8.363 8.240 0.083 0.000 0.545 100 L N 8.070 129.386 121.223 0.155 0.000 2.309 100 L HA 0.303 4.632 4.340 -0.019 0.000 0.282 100 L C -0.561 176.357 176.870 0.080 0.000 1.036 100 L CA -0.795 54.064 54.840 0.032 0.000 0.806 100 L CB 1.349 43.337 42.059 -0.118 0.000 1.220 100 L HN 0.668 9.052 8.230 0.255 0.000 0.429 101 T N 5.666 120.197 114.554 -0.038 0.000 2.863 101 T HA 0.073 4.513 4.350 0.149 0.000 0.299 101 T C -0.968 173.704 174.700 -0.047 0.000 0.973 101 T CA 0.947 63.068 62.100 0.034 0.000 0.994 101 T CB -0.554 68.328 68.868 0.024 0.000 0.961 101 T HN 0.439 8.628 8.240 -0.085 0.000 0.552 102 F N 8.482 128.438 119.950 0.010 0.000 2.421 102 F HA 0.076 4.602 4.527 -0.001 0.000 0.358 102 F C -0.423 175.365 175.800 -0.020 0.000 1.115 102 F CA -0.193 57.806 58.000 -0.002 0.000 1.160 102 F CB 0.612 39.614 39.000 0.003 0.000 1.123 102 F HN 0.761 9.287 8.300 0.549 0.103 0.508 103 V N 5.955 125.910 119.914 0.068 0.000 2.270 103 V HA 0.228 4.517 4.120 -0.007 -0.173 0.263 103 V C -1.399 174.655 176.094 -0.065 0.000 1.066 103 V CA -0.021 62.265 62.300 -0.023 0.000 0.857 103 V CB -0.757 31.023 31.823 -0.071 0.000 1.099 103 V HN 0.742 8.938 8.190 0.011 0.000 0.476 104 L N 2.698 123.900 121.223 -0.035 0.000 2.327 104 L HA 0.962 5.347 4.340 -0.084 -0.095 0.258 104 L C -1.273 175.555 176.870 -0.070 0.000 1.024 104 L CA -2.299 52.514 54.840 -0.046 0.000 0.825 104 L CB 3.741 45.813 42.059 0.022 0.000 1.386 104 L HN 0.595 8.822 8.230 -0.005 0.000 0.417 105 I N -1.526 119.002 120.570 -0.070 0.000 2.354 105 I HA 0.411 4.537 4.170 -0.072 0.000 0.292 105 I C -1.982 174.112 176.117 -0.039 0.000 0.989 105 I CA -2.645 58.615 61.300 -0.065 0.000 1.188 105 I CB 1.651 39.606 38.000 -0.075 0.000 1.342 105 I HN -0.216 7.957 8.210 -0.062 0.000 0.457 106 P HA 0.168 4.699 4.420 -0.023 -0.125 0.281 106 P C -0.443 176.841 177.300 -0.026 0.000 1.286 106 P CA -0.713 62.368 63.100 -0.033 0.000 0.772 106 P CB 0.136 31.807 31.700 -0.049 0.000 0.862 107 S N 4.488 120.180 115.700 -0.013 0.000 4.120 107 S HA -0.046 4.416 4.470 -0.013 0.000 0.215 107 S C 0.514 175.108 174.600 -0.009 0.000 1.347 107 S CA -1.194 57.001 58.200 -0.009 0.000 0.889 107 S CB -1.119 62.082 63.200 0.001 0.000 1.585 107 S HN 0.441 8.748 8.310 -0.004 0.000 0.447 108 S N 8.687 124.377 115.700 -0.018 0.000 3.544 108 S HA -0.034 4.425 4.470 -0.019 0.000 0.227 108 S C -0.303 174.290 174.600 -0.012 0.000 1.387 108 S CA -0.141 58.048 58.200 -0.019 0.000 1.182 108 S CB -0.547 62.637 63.200 -0.026 0.000 1.243 108 S HN -0.125 8.139 8.310 -0.022 0.033 0.467 109 G N 1.961 110.758 108.800 -0.006 0.000 2.298 109 G HA2 -0.022 3.935 3.960 -0.005 0.000 0.263 109 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.263 109 G C -2.033 172.865 174.900 -0.003 0.000 1.229 109 G CA -1.221 43.877 45.100 -0.003 0.000 0.976 109 G HN -0.457 7.746 8.290 -0.003 0.085 0.459 110 P HA 0.176 4.594 4.420 -0.004 0.000 0.281 110 P C -1.268 176.032 177.300 -0.001 0.000 1.286 110 P CA -0.184 62.914 63.100 -0.003 0.000 0.772 110 P CB 0.346 32.043 31.700 -0.004 0.000 0.862 111 S N 2.053 117.753 115.700 -0.000 0.000 2.388 111 S HA 0.075 4.545 4.470 0.000 0.000 0.279 111 S C -1.008 173.593 174.600 0.001 0.000 0.987 111 S CA 0.258 58.459 58.200 0.001 0.000 0.993 111 S CB 0.553 63.754 63.200 0.002 0.000 1.207 111 S HN -0.003 8.307 8.310 -0.001 0.000 0.425 112 S N 4.089 119.789 115.700 0.001 0.000 2.531 112 S HA 0.251 4.722 4.470 0.001 0.000 0.279 112 S C 0.272 174.873 174.600 0.002 0.000 1.305 112 S CA 0.286 58.487 58.200 0.001 0.000 1.058 112 S CB 0.483 63.683 63.200 0.001 0.000 0.899 112 S HN 0.167 8.477 8.310 0.000 0.000 0.493 113 G N 0.000 108.802 108.800 0.003 0.000 5.446 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 113 G CA 0.000 45.102 45.100 0.003 0.000 0.502 113 G HN 0.000 8.292 8.290 0.003 0.000 0.925