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 2edb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPEN DLDESQVPDQ PSSLHVRPQT NCIIMSWTPP LNPNIVVRGY DATA SEQUENCE IIGYGVGSPY AETVRVDSKQ RYYSIERLES SSHYVISLKA FNNAGEGVPL DATA SEQUENCE YESATTRSIT 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 3.974 3.960 0.023 0.000 0.244 1 G C 0.000 174.909 174.900 0.016 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 S N -1.050 114.657 115.700 0.012 0.000 2.597 2 S HA -0.050 4.424 4.470 0.006 0.000 0.274 2 S C -1.064 173.540 174.600 0.006 0.000 1.132 2 S CA -0.357 57.848 58.200 0.008 0.000 0.835 2 S CB 0.897 64.103 63.200 0.009 0.000 1.092 2 S HN -0.529 7.789 8.310 0.013 0.000 0.457 3 S N 1.585 117.288 115.700 0.004 0.000 3.486 3 S HA -0.249 4.222 4.470 0.002 0.000 0.371 3 S C -0.829 173.773 174.600 0.004 0.000 1.001 3 S CA 0.089 58.291 58.200 0.003 0.000 1.164 3 S CB -0.021 63.181 63.200 0.004 0.000 0.911 3 S HN 0.445 8.757 8.310 0.004 0.000 0.472 4 G N -0.706 108.096 108.800 0.004 0.000 2.220 4 G HA2 -0.263 3.700 3.960 0.004 0.000 0.248 4 G HA3 -0.263 3.699 3.960 0.003 0.000 0.248 4 G C -0.796 174.107 174.900 0.005 0.000 0.791 4 G CA 0.005 45.107 45.100 0.004 0.000 1.197 4 G HN -0.105 8.177 8.290 0.003 0.009 0.336 5 S N 3.184 118.888 115.700 0.007 0.000 2.701 5 S HA -0.091 4.382 4.470 0.005 0.000 0.317 5 S C -0.133 174.471 174.600 0.006 0.000 1.149 5 S CA 0.369 58.573 58.200 0.006 0.000 1.052 5 S CB -0.029 63.176 63.200 0.008 0.000 1.257 5 S HN -0.034 8.281 8.310 0.008 0.000 0.532 6 S N 7.491 123.194 115.700 0.005 0.000 2.566 6 S HA 0.262 4.736 4.470 0.005 0.000 0.324 6 S C -0.804 173.798 174.600 0.004 0.000 1.081 6 S CA -0.084 58.119 58.200 0.005 0.000 1.105 6 S CB 0.776 63.979 63.200 0.005 0.000 0.981 6 S HN -0.029 8.284 8.310 0.004 0.000 0.464 7 G N 4.562 113.364 108.800 0.003 0.000 2.351 7 G HA2 -0.108 3.853 3.960 0.003 0.000 0.353 7 G HA3 -0.108 3.853 3.960 0.002 0.000 0.353 7 G C -3.234 171.667 174.900 0.001 0.000 1.358 7 G CA -0.672 44.429 45.100 0.002 0.000 0.995 7 G HN 0.022 8.314 8.290 0.003 0.000 0.611 8 P HA 0.119 4.537 4.420 -0.003 0.000 0.275 8 P C -0.844 176.455 177.300 -0.002 0.000 1.270 8 P CA -0.813 62.287 63.100 -0.001 0.000 0.791 8 P CB 0.860 32.560 31.700 0.001 0.000 1.089 9 E N -0.519 119.679 120.200 -0.003 0.000 2.463 9 E HA -0.249 4.098 4.350 -0.005 0.000 0.248 9 E C -1.297 175.302 176.600 -0.001 0.000 1.106 9 E CA 0.889 57.287 56.400 -0.003 0.000 0.946 9 E CB -1.298 28.400 29.700 -0.004 0.000 0.971 9 E HN 0.224 8.582 8.360 -0.004 0.000 0.478 10 N N 6.381 125.081 118.700 0.000 0.000 2.523 10 N HA -0.090 4.650 4.740 0.002 0.000 0.209 10 N C 0.183 175.694 175.510 0.002 0.000 1.039 10 N CA 1.195 54.246 53.050 0.001 0.000 1.002 10 N CB 0.030 38.518 38.487 0.002 0.000 1.270 10 N HN 0.294 8.673 8.380 -0.000 0.000 0.481 11 D N -0.245 120.156 120.400 0.002 0.000 2.891 11 D HA 0.265 4.907 4.640 0.003 0.000 0.332 11 D C -1.405 174.897 176.300 0.003 0.000 1.369 11 D CA -0.064 53.938 54.000 0.003 0.000 0.827 11 D CB 0.447 41.250 40.800 0.004 0.000 1.141 11 D HN 0.036 8.407 8.370 0.002 0.000 0.464 12 L N -2.465 118.760 121.223 0.002 0.000 2.299 12 L HA 0.329 4.791 4.340 0.003 -0.121 0.268 12 L C -0.895 175.976 176.870 0.002 0.000 1.012 12 L CA -1.673 53.168 54.840 0.002 0.000 0.816 12 L CB 2.241 44.299 42.059 -0.002 0.000 1.355 12 L HN -0.727 7.446 8.230 0.001 0.058 0.457 13 D N -0.287 120.114 120.400 0.002 0.000 2.461 13 D HA 0.218 4.860 4.640 0.003 0.000 0.240 13 D C -0.690 175.611 176.300 0.000 0.000 1.094 13 D CA -1.078 52.923 54.000 0.003 0.000 0.868 13 D CB 1.078 41.882 40.800 0.006 0.000 1.062 13 D HN 0.308 8.576 8.370 0.002 0.102 0.530 14 E N 6.275 126.475 120.200 -0.000 0.000 2.140 14 E HA -0.165 4.181 4.350 -0.007 0.000 0.191 14 E C 0.648 177.250 176.600 0.004 0.000 0.973 14 E CA 1.792 58.191 56.400 -0.002 0.000 0.829 14 E CB 0.522 30.221 29.700 -0.002 0.000 0.781 14 E HN 0.361 8.721 8.360 0.001 0.000 0.466 15 S N -2.963 112.740 115.700 0.006 0.000 2.428 15 S HA -0.300 4.176 4.470 0.009 0.000 0.240 15 S C 0.229 174.835 174.600 0.011 0.000 1.036 15 S CA 2.165 60.370 58.200 0.008 0.000 1.009 15 S CB 0.167 63.371 63.200 0.007 0.000 0.803 15 S HN -0.161 8.172 8.310 0.005 -0.021 0.486 16 Q N -1.766 118.040 119.800 0.010 0.000 2.266 16 Q HA 0.173 4.522 4.340 0.015 0.000 0.261 16 Q C -1.393 174.615 176.000 0.013 0.000 0.985 16 Q CA -1.763 54.047 55.803 0.013 0.000 0.873 16 Q CB 2.477 31.223 28.738 0.013 0.000 1.306 16 Q HN -0.830 7.562 8.270 0.008 -0.117 0.447 17 V N -4.547 115.379 119.914 0.020 0.000 2.924 17 V HA 0.101 4.417 4.120 0.019 -0.185 0.305 17 V C -1.370 174.734 176.094 0.018 0.000 1.073 17 V CA -3.165 59.149 62.300 0.023 0.000 1.098 17 V CB -0.159 31.686 31.823 0.037 0.000 1.000 17 V HN 0.109 8.312 8.190 0.022 0.000 0.484 18 P HA 0.059 4.486 4.420 0.011 0.000 0.271 18 P C -0.764 176.559 177.300 0.038 0.000 1.220 18 P CA -0.551 62.554 63.100 0.008 0.000 0.768 18 P CB 0.827 32.505 31.700 -0.036 0.000 0.848 19 D N 2.211 122.640 120.400 0.049 0.000 2.371 19 D HA -0.082 4.591 4.640 0.056 0.000 0.242 19 D C -0.234 176.114 176.300 0.080 0.000 1.218 19 D CA 0.307 54.343 54.000 0.060 0.000 0.945 19 D CB 2.160 42.993 40.800 0.055 0.000 1.137 19 D HN -0.009 8.387 8.370 0.043 0.000 0.464 20 Q N -1.565 118.282 119.800 0.079 0.000 2.474 20 Q HA -0.006 4.386 4.340 0.086 0.000 0.256 20 Q C -1.435 174.628 176.000 0.104 0.000 1.048 20 Q CA -0.768 55.087 55.803 0.086 0.000 0.922 20 Q CB -0.579 28.205 28.738 0.077 0.000 1.288 20 Q HN 0.180 8.493 8.270 0.070 0.000 0.484 21 P HA 0.160 4.766 4.420 0.172 -0.083 0.271 21 P C -0.176 177.196 177.300 0.119 0.000 1.226 21 P CA -0.502 62.689 63.100 0.153 0.000 0.765 21 P CB 0.573 32.396 31.700 0.205 0.000 0.835 22 S N 4.963 120.725 115.700 0.103 0.000 2.422 22 S HA -0.426 4.086 4.470 0.070 0.000 0.241 22 S C 0.159 174.807 174.600 0.080 0.000 1.076 22 S CA 2.336 60.583 58.200 0.078 0.000 1.066 22 S CB 0.245 63.483 63.200 0.064 0.000 0.890 22 S HN 0.194 8.569 8.310 0.108 0.000 0.465 23 S N -2.389 113.372 115.700 0.101 0.000 2.543 23 S HA 0.118 4.646 4.470 0.097 0.000 0.274 23 S C -2.039 172.654 174.600 0.156 0.000 1.149 23 S CA 0.317 58.581 58.200 0.105 0.000 0.866 23 S CB 2.848 66.094 63.200 0.076 0.000 1.111 23 S HN -0.853 7.499 8.310 0.119 0.029 0.457 24 L N 4.231 125.552 121.223 0.164 0.000 2.427 24 L HA 0.372 5.008 4.340 0.289 -0.123 0.264 24 L C -1.877 175.133 176.870 0.233 0.000 0.989 24 L CA -0.442 54.528 54.840 0.217 0.000 0.865 24 L CB 1.553 43.705 42.059 0.155 0.000 1.209 24 L HN 0.179 8.491 8.230 0.136 0.000 0.430 25 H N 8.607 127.752 119.070 0.125 0.000 2.548 25 H HA 0.266 4.868 4.556 0.076 0.000 0.331 25 H C -1.787 173.606 175.328 0.109 0.000 1.093 25 H CA -0.918 55.184 56.048 0.090 0.000 1.367 25 H CB 2.253 32.047 29.762 0.054 0.000 1.455 25 H HN 0.799 9.268 8.280 0.315 0.000 0.519 26 V N 0.895 120.771 119.914 -0.064 0.000 2.668 26 V HA 0.681 4.873 4.120 -0.188 -0.184 0.304 26 V C -1.810 174.170 176.094 -0.190 0.000 1.071 26 V CA -2.487 59.727 62.300 -0.143 0.000 0.894 26 V CB 2.566 34.403 31.823 0.024 0.000 1.008 26 V HN 0.148 8.485 8.190 0.246 0.000 0.425 27 R N 5.636 125.998 120.500 -0.229 0.000 2.320 27 R HA 0.516 4.830 4.340 -0.043 0.000 0.319 27 R C -2.489 173.775 176.300 -0.060 0.000 0.969 27 R CA -3.323 52.706 56.100 -0.119 0.000 0.857 27 R CB 2.344 32.556 30.300 -0.147 0.000 1.160 27 R HN 0.815 8.947 8.270 -0.230 0.000 0.491 28 P HA -0.020 4.371 4.420 -0.048 0.000 0.269 28 P C -1.075 176.210 177.300 -0.026 0.000 1.263 28 P CA -0.212 62.879 63.100 -0.015 0.000 0.813 28 P CB 0.203 31.929 31.700 0.044 0.000 0.868 29 Q N 3.497 123.262 119.800 -0.058 0.000 2.189 29 Q HA 0.123 4.446 4.340 -0.028 0.000 0.193 29 Q C 1.849 177.821 176.000 -0.047 0.000 1.034 29 Q CA -1.504 54.271 55.803 -0.047 0.000 1.062 29 Q CB 1.276 29.980 28.738 -0.056 0.000 1.118 29 Q HN 0.380 8.512 8.270 -0.085 0.087 0.569 30 T N 0.703 115.238 114.554 -0.032 0.000 2.529 30 T HA -0.416 3.930 4.350 -0.007 0.000 0.261 30 T C 0.505 175.183 174.700 -0.036 0.000 1.110 30 T CA 4.631 66.718 62.100 -0.021 0.000 1.192 30 T CB -0.107 68.753 68.868 -0.012 0.000 0.864 30 T HN 0.292 8.515 8.240 -0.028 0.000 0.407 31 N N -2.403 116.269 118.700 -0.046 0.000 2.275 31 N HA 0.199 5.001 4.740 -0.058 -0.097 0.236 31 N C -1.618 173.835 175.510 -0.095 0.000 1.154 31 N CA -0.012 53.004 53.050 -0.056 0.000 0.866 31 N CB 0.961 39.433 38.487 -0.025 0.000 1.093 31 N HN 0.065 8.421 8.380 -0.040 0.000 0.515 32 C N -3.322 115.906 119.300 -0.120 0.000 3.332 32 C HA 0.915 5.418 4.460 -0.168 -0.143 0.329 32 C C -2.002 172.890 174.990 -0.163 0.000 1.434 32 C CA -1.976 56.957 59.018 -0.141 0.000 1.314 32 C CB 4.150 31.834 27.740 -0.093 0.000 1.664 32 C HN -0.465 7.520 8.230 -0.105 0.182 0.457 33 I N -1.022 119.452 120.570 -0.160 0.000 2.590 33 I HA 0.259 4.549 4.170 -0.107 -0.184 0.283 33 I C -1.322 174.747 176.117 -0.079 0.000 1.154 33 I CA -0.368 60.852 61.300 -0.133 0.000 1.067 33 I CB 2.463 40.358 38.000 -0.175 0.000 1.243 33 I HN 0.814 8.824 8.210 -0.155 0.107 0.451 34 I N 8.197 128.736 120.570 -0.051 0.000 2.428 34 I HA 0.138 4.504 4.170 0.066 -0.156 0.289 34 I C -0.977 175.144 176.117 0.006 0.000 1.019 34 I CA -0.711 60.596 61.300 0.012 0.000 1.351 34 I CB 1.255 39.255 38.000 0.000 0.000 1.412 34 I HN -0.105 8.064 8.210 -0.069 0.000 0.513 35 M N 4.975 124.664 119.600 0.148 0.000 2.326 35 M HA 0.895 5.578 4.480 0.027 -0.187 0.292 35 M C -1.556 174.953 176.300 0.348 0.000 1.081 35 M CA -1.400 54.013 55.300 0.187 0.000 0.919 35 M CB 4.015 36.748 32.600 0.221 0.000 1.634 35 M HN 0.497 8.939 8.290 0.253 0.000 0.451 36 S N 1.897 117.741 115.700 0.240 0.000 2.659 36 S HA 0.798 5.406 4.470 -0.024 -0.152 0.312 36 S C -1.075 173.643 174.600 0.197 0.000 1.114 36 S CA -1.357 56.916 58.200 0.121 0.000 1.063 36 S CB 1.655 64.857 63.200 0.003 0.000 0.996 36 S HN 0.834 9.123 8.310 0.156 0.114 0.478 37 W N 1.475 122.764 121.300 -0.019 0.000 2.941 37 W HA 0.965 5.785 4.660 -0.009 -0.165 0.352 37 W C -1.500 174.976 176.519 -0.072 0.000 1.368 37 W CA -1.980 55.329 57.345 -0.060 0.000 1.232 37 W CB 2.440 31.812 29.460 -0.146 0.000 1.586 37 W HN -0.028 7.785 8.180 -0.612 0.000 0.649 38 T N -4.470 110.161 114.554 0.128 0.000 2.901 38 T HA 0.484 4.775 4.350 -0.099 0.000 0.293 38 T C -2.287 172.504 174.700 0.151 0.000 1.084 38 T CA -2.881 59.240 62.100 0.034 0.000 1.008 38 T CB 1.480 70.373 68.868 0.040 0.000 1.170 38 T HN -0.369 8.041 8.240 0.283 0.000 0.509 39 P HA 0.186 4.778 4.420 0.286 0.000 0.273 39 P C -1.542 175.842 177.300 0.141 0.000 1.250 39 P CA -1.527 61.679 63.100 0.177 0.000 0.793 39 P CB -1.115 30.657 31.700 0.121 0.000 1.011 40 P HA 0.046 4.526 4.420 0.100 0.000 0.271 40 P C 0.474 177.815 177.300 0.068 0.000 1.220 40 P CA -0.574 62.584 63.100 0.097 0.000 0.768 40 P CB 0.806 32.556 31.700 0.084 0.000 0.848 41 L N 0.874 122.132 121.223 0.058 0.000 2.283 41 L HA -0.322 4.043 4.340 0.042 0.000 0.217 41 L C 0.403 177.295 176.870 0.036 0.000 1.104 41 L CA 1.660 56.526 54.840 0.043 0.000 0.772 41 L CB -0.097 41.985 42.059 0.038 0.000 0.899 41 L HN 0.158 8.426 8.230 0.063 0.000 0.439 42 N N -3.840 114.883 118.700 0.038 0.000 2.589 42 N HA 0.289 5.044 4.740 0.025 0.000 0.232 42 N C -1.341 174.187 175.510 0.029 0.000 1.015 42 N CA -2.329 50.739 53.050 0.030 0.000 0.931 42 N CB 0.644 39.147 38.487 0.027 0.000 1.150 42 N HN -0.451 7.889 8.380 0.044 0.067 0.512 43 P HA 0.029 4.466 4.420 0.028 0.000 0.239 43 P C -1.344 175.965 177.300 0.016 0.000 1.184 43 P CA 0.624 63.738 63.100 0.023 0.000 0.760 43 P CB 0.345 32.057 31.700 0.020 0.000 0.884 44 N N -3.064 115.645 118.700 0.015 0.000 2.322 44 N HA -0.028 4.717 4.740 0.008 0.000 0.194 44 N C -1.312 174.203 175.510 0.008 0.000 1.126 44 N CA 0.207 53.263 53.050 0.010 0.000 0.845 44 N CB 0.306 38.799 38.487 0.010 0.000 0.976 44 N HN -0.259 8.029 8.380 0.017 0.102 0.475 45 I N -1.165 119.410 120.570 0.008 0.000 2.525 45 I HA 0.155 4.451 4.170 0.002 -0.124 0.301 45 I C -0.255 175.856 176.117 -0.010 0.000 0.992 45 I CA -3.040 58.262 61.300 0.003 0.000 1.162 45 I CB 1.238 39.243 38.000 0.009 0.000 1.332 45 I HN -0.717 7.413 8.210 0.013 0.088 0.458 46 V N 5.995 125.896 119.914 -0.021 0.000 2.583 46 V HA -0.138 3.960 4.120 -0.038 0.000 0.287 46 V C -0.884 175.160 176.094 -0.084 0.000 1.051 46 V CA 0.351 62.626 62.300 -0.042 0.000 1.010 46 V CB 0.550 32.353 31.823 -0.034 0.000 0.988 46 V HN -0.277 7.904 8.190 -0.015 0.000 0.478 47 V N 6.327 126.165 119.914 -0.128 0.000 2.447 47 V HA 0.102 4.047 4.120 -0.291 0.000 0.292 47 V C -1.258 174.623 176.094 -0.356 0.000 1.021 47 V CA -1.352 60.793 62.300 -0.260 0.000 0.850 47 V CB 1.527 33.214 31.823 -0.227 0.000 1.005 47 V HN 0.028 8.158 8.190 -0.100 0.000 0.426 48 R N 3.221 123.414 120.500 -0.511 0.000 2.246 48 R HA 0.170 4.360 4.340 -0.250 0.000 0.199 48 R C 0.077 175.880 176.300 -0.830 0.000 0.984 48 R CA -1.053 54.769 56.100 -0.464 0.000 1.015 48 R CB 0.854 31.052 30.300 -0.171 0.000 0.930 48 R HN 0.482 8.421 8.270 -0.553 0.000 0.475 49 G N -3.952 103.902 108.800 -1.576 0.000 2.351 49 G HA2 0.013 3.410 3.960 -1.149 0.000 0.279 49 G HA3 0.013 3.613 3.960 -0.919 -0.191 0.279 49 G C -3.029 170.806 174.900 -1.774 0.000 1.297 49 G CA 0.380 44.563 45.100 -1.528 0.000 0.886 49 G HN -0.704 6.634 8.290 -1.521 0.040 0.493 50 Y N -3.353 116.950 120.300 0.004 0.000 2.504 50 Y HA 0.642 5.421 4.550 0.127 -0.153 0.344 50 Y C -1.245 174.797 175.900 0.236 0.000 1.023 50 Y CA -1.705 56.459 58.100 0.106 0.000 1.020 50 Y CB 3.878 42.201 38.460 -0.228 0.000 1.282 50 Y HN -0.454 7.982 8.280 0.260 0.000 0.454 51 I N 1.323 122.050 120.570 0.261 0.000 2.291 51 I HA 0.086 4.264 4.170 0.014 0.000 0.290 51 I C -0.579 175.480 176.117 -0.097 0.000 1.050 51 I CA -0.205 61.116 61.300 0.035 0.000 1.245 51 I CB 0.470 38.458 38.000 -0.020 0.000 1.405 51 I HN 0.863 9.128 8.210 0.265 0.104 0.478 52 I N 8.778 129.258 120.570 -0.150 0.000 2.294 52 I HA 0.048 4.073 4.170 -0.242 0.000 0.295 52 I C -0.480 175.601 176.117 -0.061 0.000 1.098 52 I CA -0.278 60.907 61.300 -0.192 0.000 1.277 52 I CB -0.519 37.294 38.000 -0.312 0.000 1.434 52 I HN 0.865 8.888 8.210 -0.132 0.108 0.498 53 G N 7.542 116.293 108.800 -0.081 0.000 2.607 53 G HA2 0.441 4.536 3.960 -0.063 0.000 0.332 53 G HA3 0.441 4.380 3.960 -0.105 -0.042 0.332 53 G C -1.835 173.036 174.900 -0.049 0.000 1.046 53 G CA -1.019 44.038 45.100 -0.072 0.000 1.099 53 G HN 0.491 8.693 8.290 -0.145 0.000 0.451 54 Y N 2.099 122.329 120.300 -0.117 0.000 2.528 54 Y HA 1.113 5.859 4.550 -0.112 -0.263 0.335 54 Y C -1.996 173.877 175.900 -0.045 0.000 1.093 54 Y CA -4.213 53.847 58.100 -0.067 0.000 1.134 54 Y CB 2.841 41.311 38.460 0.015 0.000 1.253 54 Y HN 0.669 8.975 8.280 0.043 0.000 0.478 55 G N -1.933 106.828 108.800 -0.064 0.000 2.411 55 G HA2 0.039 3.866 3.960 -0.221 0.000 0.295 55 G HA3 0.039 3.992 3.960 -0.295 -0.170 0.295 55 G C -2.974 171.670 174.900 -0.426 0.000 1.542 55 G CA -0.055 44.898 45.100 -0.247 0.000 0.814 55 G HN -0.548 7.794 8.290 0.086 0.000 0.557 56 V N 2.020 121.565 119.914 -0.614 0.000 2.421 56 V HA -0.091 3.644 4.120 -1.043 -0.241 0.271 56 V C 1.013 176.867 176.094 -0.401 0.000 1.031 56 V CA 1.679 63.541 62.300 -0.729 0.000 1.032 56 V CB -0.597 30.863 31.823 -0.605 0.000 1.009 56 V HN 0.292 8.201 8.190 -0.469 0.000 0.477 57 G N 6.624 115.181 108.800 -0.405 0.000 2.347 57 G HA2 -0.375 3.475 3.960 -0.183 0.000 0.247 57 G HA3 -0.375 3.495 3.960 -0.149 0.000 0.247 57 G C -1.380 173.381 174.900 -0.231 0.000 1.037 57 G CA 0.731 45.687 45.100 -0.240 0.000 0.622 57 G HN -0.024 7.934 8.290 -0.554 0.000 0.521 58 S N -0.411 115.123 115.700 -0.277 0.000 2.619 58 S HA 0.338 4.606 4.470 -0.337 0.000 0.280 58 S C -2.496 171.831 174.600 -0.455 0.000 1.150 58 S CA -3.349 54.656 58.200 -0.326 0.000 0.978 58 S CB 2.182 65.294 63.200 -0.147 0.000 1.041 58 S HN -0.529 7.473 8.310 -0.303 0.126 0.485 59 P HA 0.196 4.572 4.420 -0.322 -0.149 0.251 59 P C -1.973 175.025 177.300 -0.503 0.000 1.251 59 P CA 0.620 63.395 63.100 -0.543 0.000 0.763 59 P CB 0.406 31.789 31.700 -0.527 0.000 1.067 60 Y N -6.494 113.746 120.300 -0.099 0.000 2.681 60 Y HA 0.112 4.592 4.550 -0.117 0.000 0.267 60 Y C 0.414 176.228 175.900 -0.144 0.000 1.166 60 Y CA -2.555 55.480 58.100 -0.107 0.000 1.209 60 Y CB -1.583 36.841 38.460 -0.060 0.000 1.161 60 Y HN -0.433 7.365 8.280 -0.557 0.147 0.534 61 A N 0.192 122.926 122.820 -0.143 0.000 1.943 61 A HA 0.061 4.317 4.320 -0.106 0.000 0.213 61 A C 0.110 177.532 177.584 -0.271 0.000 1.181 61 A CA 1.267 53.193 52.037 -0.184 0.000 0.653 61 A CB 1.366 20.230 19.000 -0.227 0.000 0.833 61 A HN -0.401 7.535 8.150 -0.228 0.077 0.451 62 E N -1.589 118.329 120.200 -0.470 0.000 2.291 62 E HA 0.325 4.489 4.350 -0.310 0.000 0.276 62 E C -1.995 174.349 176.600 -0.427 0.000 0.896 62 E CA -0.890 55.169 56.400 -0.568 0.000 0.774 62 E CB 3.254 32.306 29.700 -1.080 0.000 1.227 62 E HN 0.175 8.148 8.360 -0.501 0.086 0.413 63 T N 0.925 115.374 114.554 -0.176 0.000 2.855 63 T HA 0.717 5.248 4.350 -0.070 -0.223 0.281 63 T C -0.948 173.724 174.700 -0.046 0.000 1.007 63 T CA -1.936 60.112 62.100 -0.086 0.000 1.009 63 T CB 1.884 70.704 68.868 -0.080 0.000 0.983 63 T HN 0.190 8.342 8.240 -0.146 0.000 0.455 64 V N 4.153 124.026 119.914 -0.068 0.000 2.532 64 V HA 0.106 4.184 4.120 -0.070 0.000 0.294 64 V C -1.734 174.286 176.094 -0.124 0.000 1.036 64 V CA -0.517 61.713 62.300 -0.117 0.000 0.876 64 V CB 3.557 35.218 31.823 -0.269 0.000 1.012 64 V HN 0.645 8.680 8.190 -0.075 0.110 0.432 65 R N 7.541 127.996 120.500 -0.075 0.000 2.196 65 R HA 0.312 4.857 4.340 0.028 -0.189 0.340 65 R C -0.308 176.061 176.300 0.115 0.000 1.043 65 R CA -0.191 55.896 56.100 -0.021 0.000 0.883 65 R CB 0.449 30.627 30.300 -0.202 0.000 1.078 65 R HN 0.415 8.641 8.270 -0.074 0.000 0.462 66 V N 2.616 122.682 119.914 0.253 0.000 3.211 66 V HA 0.558 4.821 4.120 0.238 0.000 0.319 66 V C -1.009 175.291 176.094 0.344 0.000 1.096 66 V CA -2.933 59.551 62.300 0.308 0.000 1.029 66 V CB 2.678 34.740 31.823 0.398 0.000 1.137 66 V HN 0.540 8.909 8.190 0.298 0.000 0.453 67 D N -2.017 118.543 120.400 0.267 0.000 2.377 67 D HA 0.048 4.880 4.640 0.123 -0.119 0.245 67 D C 1.449 177.813 176.300 0.107 0.000 1.196 67 D CA -0.347 53.745 54.000 0.154 0.000 0.962 67 D CB 0.870 41.744 40.800 0.124 0.000 1.127 67 D HN -0.066 8.460 8.370 0.261 0.000 0.471 68 S N -2.515 113.129 115.700 -0.092 0.000 2.603 68 S HA -0.260 3.867 4.470 -0.572 0.000 0.229 68 S C 0.439 175.137 174.600 0.164 0.000 0.972 68 S CA 2.095 60.191 58.200 -0.173 0.000 0.935 68 S CB 0.060 63.104 63.200 -0.261 0.000 0.769 68 S HN 0.249 8.502 8.310 -0.096 0.000 0.536 69 K N -0.223 120.284 120.400 0.179 0.000 2.276 69 K HA -0.061 4.329 4.320 0.115 0.000 0.198 69 K C -0.262 176.424 176.600 0.144 0.000 1.052 69 K CA 0.144 56.514 56.287 0.138 0.000 0.984 69 K CB 0.303 32.851 32.500 0.080 0.000 0.836 69 K HN -0.148 8.082 8.250 0.156 0.113 0.490 70 Q N 0.485 120.420 119.800 0.224 0.000 2.239 70 Q HA -0.149 4.191 4.340 0.000 0.000 0.286 70 Q C -0.190 175.702 176.000 -0.180 0.000 1.102 70 Q CA 0.284 56.156 55.803 0.114 0.000 0.936 70 Q CB -0.497 28.418 28.738 0.295 0.000 1.127 70 Q HN -0.614 7.934 8.270 0.291 -0.103 0.380 71 R N 3.911 124.140 120.500 -0.451 0.000 2.334 71 R HA -0.072 3.456 4.340 -1.354 0.000 0.216 71 R C -1.728 173.783 176.300 -1.315 0.000 0.905 71 R CA 0.538 56.078 56.100 -0.935 0.000 1.064 71 R CB 1.330 31.377 30.300 -0.422 0.000 1.046 71 R HN 0.271 8.404 8.270 -0.228 0.000 0.508 72 Y N -6.256 113.377 120.300 -1.113 0.000 2.620 72 Y HA 0.570 4.796 4.550 -0.767 -0.136 0.331 72 Y C -2.508 173.415 175.900 0.037 0.000 1.173 72 Y CA -1.710 56.036 58.100 -0.590 0.000 1.076 72 Y CB 2.183 40.461 38.460 -0.303 0.000 1.336 72 Y HN -0.839 6.970 8.280 -0.676 0.064 0.459 73 Y N 3.224 123.563 120.300 0.065 0.000 2.421 73 Y HA 0.299 4.623 4.550 -0.378 0.000 0.339 73 Y C -1.945 173.948 175.900 -0.012 0.000 0.996 73 Y CA -1.252 56.805 58.100 -0.071 0.000 1.046 73 Y CB 4.444 42.977 38.460 0.123 0.000 1.226 73 Y HN 0.727 9.354 8.280 0.579 0.000 0.445 74 S N 7.202 122.675 115.700 -0.378 0.000 2.415 74 S HA 0.159 4.624 4.470 -0.008 0.000 0.313 74 S C -1.112 173.368 174.600 -0.200 0.000 1.067 74 S CA -0.338 57.763 58.200 -0.165 0.000 1.099 74 S CB -0.077 63.053 63.200 -0.118 0.000 0.991 74 S HN 0.388 8.196 8.310 -0.836 0.000 0.491 75 I N 7.146 127.674 120.570 -0.070 0.000 2.421 75 I HA -0.146 4.009 4.170 -0.025 0.000 0.291 75 I C -1.040 174.983 176.117 -0.156 0.000 1.089 75 I CA 0.667 61.873 61.300 -0.155 0.000 1.354 75 I CB -0.695 37.010 38.000 -0.492 0.000 1.413 75 I HN 0.472 8.568 8.210 -0.043 0.089 0.513 76 E N 7.116 127.263 120.200 -0.088 0.000 2.405 76 E HA 0.341 4.751 4.350 -0.087 -0.113 0.249 76 E C -0.266 176.328 176.600 -0.011 0.000 1.028 76 E CA -1.494 54.869 56.400 -0.062 0.000 0.897 76 E CB 2.248 31.918 29.700 -0.050 0.000 1.262 76 E HN -0.107 8.224 8.360 -0.049 0.000 0.442 77 R N -2.710 117.789 120.500 -0.002 0.000 3.532 77 R HA -0.282 4.073 4.340 0.026 0.000 0.284 77 R C -1.105 175.228 176.300 0.054 0.000 1.140 77 R CA 0.466 56.587 56.100 0.034 0.000 0.768 77 R CB -3.178 27.160 30.300 0.063 0.000 1.252 77 R HN 0.367 8.626 8.270 -0.018 0.000 0.454 78 L N -3.942 117.280 121.223 -0.003 0.000 2.331 78 L HA 0.320 4.731 4.340 0.117 0.000 0.268 78 L C 0.433 177.318 176.870 0.025 0.000 1.015 78 L CA -1.507 53.324 54.840 -0.015 0.000 0.807 78 L CB 1.893 43.751 42.059 -0.335 0.000 1.293 78 L HN -0.349 7.844 8.230 -0.041 0.013 0.451 79 E N -0.370 119.910 120.200 0.134 0.000 2.602 79 E HA 0.111 4.515 4.350 0.089 0.000 0.255 79 E C -1.222 175.442 176.600 0.107 0.000 1.268 79 E CA -0.864 55.619 56.400 0.138 0.000 1.007 79 E CB 1.045 30.862 29.700 0.195 0.000 1.208 79 E HN 0.017 8.551 8.360 0.291 0.000 0.584 80 S N -0.927 114.833 115.700 0.099 0.000 2.513 80 S HA 0.244 4.884 4.470 0.071 -0.127 0.299 80 S C -0.260 174.398 174.600 0.097 0.000 1.087 80 S CA -1.234 57.014 58.200 0.079 0.000 1.012 80 S CB 2.605 65.832 63.200 0.045 0.000 1.044 80 S HN -0.250 8.116 8.310 0.094 0.000 0.485 81 S N 2.707 118.465 115.700 0.096 0.000 3.884 81 S HA -0.347 4.173 4.470 0.083 0.000 0.374 81 S C -1.152 173.518 174.600 0.117 0.000 0.971 81 S CA 1.359 59.613 58.200 0.090 0.000 1.152 81 S CB -0.725 62.512 63.200 0.063 0.000 0.877 81 S HN 0.370 8.660 8.310 0.089 0.073 0.491 82 S N -1.989 113.817 115.700 0.178 0.000 2.537 82 S HA 0.195 4.743 4.470 0.130 0.000 0.271 82 S C -2.383 172.386 174.600 0.282 0.000 1.148 82 S CA -1.175 57.138 58.200 0.188 0.000 0.868 82 S CB 2.221 65.523 63.200 0.170 0.000 1.115 82 S HN -0.447 7.983 8.310 0.201 0.000 0.461 83 H N 6.241 125.347 119.070 0.060 0.000 2.722 83 H HA -0.009 4.625 4.556 0.130 0.000 0.328 83 H C -1.871 173.454 175.328 -0.006 0.000 1.067 83 H CA -0.370 55.716 56.048 0.064 0.000 1.447 83 H CB 0.815 30.583 29.762 0.011 0.000 1.469 83 H HN 0.317 8.709 8.280 0.187 0.000 0.544 84 Y N 6.375 126.647 120.300 -0.047 0.000 2.426 84 Y HA 0.145 4.750 4.550 -0.184 -0.165 0.325 84 Y C -0.671 175.101 175.900 -0.214 0.000 0.989 84 Y CA -1.206 56.813 58.100 -0.135 0.000 1.284 84 Y CB 1.219 39.699 38.460 0.032 0.000 1.104 84 Y HN 0.047 8.510 8.280 0.481 0.106 0.481 85 V N 5.032 124.742 119.914 -0.340 0.000 2.479 85 V HA -0.071 4.125 4.120 -0.075 -0.120 0.281 85 V C -0.848 175.218 176.094 -0.047 0.000 1.031 85 V CA 0.385 62.569 62.300 -0.192 0.000 1.038 85 V CB -0.433 31.237 31.823 -0.255 0.000 0.981 85 V HN 0.143 8.030 8.190 -0.505 0.000 0.478 86 I N 8.319 128.898 120.570 0.015 0.000 2.339 86 I HA 0.182 4.484 4.170 0.017 -0.122 0.290 86 I C -1.065 174.983 176.117 -0.115 0.000 0.994 86 I CA -0.833 60.463 61.300 -0.006 0.000 1.191 86 I CB 1.496 39.515 38.000 0.032 0.000 1.343 86 I HN -0.213 7.932 8.210 0.056 0.098 0.458 87 S N 6.856 122.408 115.700 -0.246 0.000 2.669 87 S HA 0.546 4.938 4.470 -0.410 -0.168 0.315 87 S C -1.105 173.299 174.600 -0.326 0.000 1.106 87 S CA -1.147 56.779 58.200 -0.456 0.000 1.107 87 S CB 1.775 64.401 63.200 -0.956 0.000 0.990 87 S HN 0.532 8.613 8.310 -0.194 0.112 0.471 88 L N 6.586 127.644 121.223 -0.275 0.000 2.295 88 L HA 0.718 5.064 4.340 -0.311 -0.192 0.285 88 L C -2.266 174.482 176.870 -0.203 0.000 1.035 88 L CA -1.144 53.511 54.840 -0.309 0.000 0.806 88 L CB 3.528 45.298 42.059 -0.481 0.000 1.214 88 L HN 0.747 8.840 8.230 -0.229 0.000 0.426 89 K N 3.733 124.058 120.400 -0.126 0.000 2.498 89 K HA 0.448 4.766 4.320 -0.003 0.000 0.254 89 K C -2.334 174.326 176.600 0.101 0.000 0.933 89 K CA -1.668 54.616 56.287 -0.005 0.000 0.806 89 K CB 3.801 36.307 32.500 0.010 0.000 1.301 89 K HN -0.313 7.858 8.250 -0.132 0.000 0.432 90 A N 2.025 124.916 122.820 0.117 0.000 2.340 90 A HA 0.591 5.079 4.320 0.027 -0.152 0.268 90 A C -1.519 176.099 177.584 0.055 0.000 1.100 90 A CA -0.987 51.087 52.037 0.062 0.000 0.803 90 A CB 1.567 20.603 19.000 0.059 0.000 1.043 90 A HN 0.706 8.912 8.150 0.095 0.000 0.488 91 F N -2.623 117.269 119.950 -0.096 0.000 2.629 91 F HA 1.148 5.791 4.527 -0.047 -0.144 0.316 91 F C -2.407 173.338 175.800 -0.091 0.000 1.081 91 F CA -2.888 55.066 58.000 -0.077 0.000 0.954 91 F CB 3.769 42.726 39.000 -0.072 0.000 1.337 91 F HN 0.403 8.297 8.300 -0.677 0.000 0.474 92 N N -0.992 117.815 118.700 0.179 0.000 3.387 92 N HA 0.084 4.850 4.740 0.043 0.000 0.294 92 N C -0.690 174.891 175.510 0.117 0.000 1.519 92 N CA -0.757 52.335 53.050 0.070 0.000 0.875 92 N CB 0.658 39.120 38.487 -0.043 0.000 1.657 92 N HN 0.654 9.074 8.380 0.258 0.114 0.527 93 N N -1.377 117.360 118.700 0.062 0.000 2.322 93 N HA -0.327 4.449 4.740 0.060 0.000 0.189 93 N C -0.296 175.239 175.510 0.041 0.000 1.012 93 N CA 2.923 56.003 53.050 0.050 0.000 0.880 93 N CB -0.323 38.181 38.487 0.027 0.000 0.967 93 N HN 0.484 8.883 8.380 0.033 0.000 0.439 94 A N -3.071 119.772 122.820 0.039 0.000 2.021 94 A HA -0.032 4.303 4.320 0.024 0.000 0.216 94 A C -0.279 177.329 177.584 0.040 0.000 1.163 94 A CA 0.561 52.617 52.037 0.032 0.000 0.676 94 A CB 0.861 19.875 19.000 0.025 0.000 0.818 94 A HN -0.092 8.292 8.150 0.037 -0.211 0.453 95 G N -2.331 106.508 108.800 0.066 0.000 2.178 95 G HA2 -0.158 3.839 3.960 0.061 0.000 0.147 95 G HA3 -0.158 3.828 3.960 0.044 0.000 0.147 95 G C -2.651 172.315 174.900 0.109 0.000 1.245 95 G CA -0.332 44.809 45.100 0.068 0.000 1.275 95 G HN -0.097 8.276 8.290 0.084 -0.033 0.491 96 E N 2.476 122.723 120.200 0.079 0.000 2.256 96 E HA 0.655 5.245 4.350 0.144 -0.153 0.267 96 E C -1.008 175.634 176.600 0.069 0.000 0.892 96 E CA -1.487 54.970 56.400 0.095 0.000 0.775 96 E CB 3.518 33.261 29.700 0.071 0.000 1.207 96 E HN 0.098 8.489 8.360 0.052 0.000 0.420 97 G N 0.350 109.193 108.800 0.071 0.000 2.735 97 G HA2 0.197 4.188 3.960 0.052 0.000 0.301 97 G HA3 0.197 4.395 3.960 0.054 -0.206 0.301 97 G C -1.851 173.088 174.900 0.065 0.000 1.279 97 G CA -1.780 43.355 45.100 0.059 0.000 1.019 97 G HN 0.392 8.733 8.290 0.085 0.000 0.497 98 V N 0.349 120.301 119.914 0.064 0.000 2.832 98 V HA -0.261 3.906 4.120 0.079 0.000 0.284 98 V C -1.139 175.006 176.094 0.085 0.000 0.997 98 V CA -1.561 60.784 62.300 0.075 0.000 1.196 98 V CB 0.107 31.971 31.823 0.068 0.000 0.832 98 V HN 0.181 8.404 8.190 0.056 0.000 0.453 99 P HA -0.049 4.395 4.420 0.039 0.000 0.271 99 P C -2.151 175.225 177.300 0.127 0.000 1.216 99 P CA -0.858 62.295 63.100 0.087 0.000 0.776 99 P CB 1.013 32.778 31.700 0.109 0.000 0.881 100 L N 4.071 125.318 121.223 0.040 0.000 2.287 100 L HA 0.262 4.702 4.340 0.168 0.000 0.287 100 L C -1.771 175.110 176.870 0.019 0.000 1.022 100 L CA -0.907 53.981 54.840 0.080 0.000 0.814 100 L CB 2.369 44.453 42.059 0.041 0.000 1.217 100 L HN 0.542 8.644 8.230 -0.029 0.111 0.420 101 Y N 4.180 124.494 120.300 0.023 0.000 2.432 101 Y HA 0.065 4.702 4.550 0.003 -0.086 0.322 101 Y C -0.054 175.865 175.900 0.032 0.000 1.246 101 Y CA 0.252 58.363 58.100 0.018 0.000 1.268 101 Y CB 2.408 40.881 38.460 0.022 0.000 1.276 101 Y HN 0.288 8.801 8.280 0.388 0.000 0.499 102 E N 0.172 120.478 120.200 0.176 0.000 2.447 102 E HA 0.266 4.709 4.350 0.155 0.000 0.279 102 E C -2.232 174.469 176.600 0.168 0.000 1.053 102 E CA -2.009 54.478 56.400 0.146 0.000 0.840 102 E CB 3.923 33.684 29.700 0.101 0.000 1.409 102 E HN 0.238 8.695 8.360 0.161 0.000 0.461 103 S N -0.232 115.577 115.700 0.182 0.000 2.549 103 S HA 0.209 4.877 4.470 0.331 0.000 0.280 103 S C -1.782 172.951 174.600 0.222 0.000 1.109 103 S CA -1.509 56.855 58.200 0.273 0.000 0.905 103 S CB 2.821 66.186 63.200 0.276 0.000 1.081 103 S HN 0.191 8.594 8.310 0.155 0.000 0.477 104 A N 3.423 126.417 122.820 0.291 0.000 2.541 104 A HA 0.276 4.694 4.320 0.163 0.000 0.285 104 A C -1.671 176.088 177.584 0.292 0.000 1.058 104 A CA 0.673 52.839 52.037 0.215 0.000 0.886 104 A CB 2.047 21.127 19.000 0.134 0.000 1.411 104 A HN -0.383 8.021 8.150 0.423 0.000 0.403 105 T N 7.405 122.098 114.554 0.231 0.000 2.727 105 T HA 0.371 5.086 4.350 0.351 -0.155 0.298 105 T C 0.534 175.326 174.700 0.153 0.000 0.942 105 T CA -0.396 61.844 62.100 0.233 0.000 0.997 105 T CB 0.715 69.667 68.868 0.140 0.000 0.917 105 T HN -0.094 8.243 8.240 0.161 0.000 0.487 106 T N 6.457 121.113 114.554 0.169 0.000 2.636 106 T HA -0.310 4.149 4.350 0.011 -0.102 0.348 106 T C 0.406 175.143 174.700 0.062 0.000 1.076 106 T CA 1.015 63.156 62.100 0.067 0.000 1.064 106 T CB 0.542 69.438 68.868 0.047 0.000 0.995 106 T HN 0.009 8.422 8.240 0.289 0.000 0.547 107 R N -1.624 118.894 120.500 0.031 0.000 2.527 107 R HA 0.131 4.491 4.340 0.035 0.000 0.243 107 R C -0.539 175.781 176.300 0.033 0.000 1.206 107 R CA -1.624 54.493 56.100 0.029 0.000 1.134 107 R CB 1.045 31.353 30.300 0.014 0.000 1.347 107 R HN -0.162 8.007 8.270 0.009 0.106 0.580 108 S N -0.541 115.175 115.700 0.027 0.000 2.596 108 S HA 0.307 4.796 4.470 0.032 0.000 0.318 108 S C -0.183 174.429 174.600 0.019 0.000 1.097 108 S CA -0.900 57.317 58.200 0.027 0.000 1.080 108 S CB 1.302 64.518 63.200 0.027 0.000 0.991 108 S HN 0.098 8.421 8.310 0.023 0.000 0.471 109 I N 2.814 123.395 120.570 0.019 0.000 2.127 109 I HA -0.298 3.878 4.170 0.010 0.000 0.241 109 I C 0.305 176.429 176.117 0.012 0.000 1.075 109 I CA 1.425 62.733 61.300 0.014 0.000 1.334 109 I CB 0.241 38.250 38.000 0.014 0.000 1.040 109 I HN 0.503 8.726 8.210 0.022 0.000 0.405 110 T N -0.016 114.547 114.554 0.014 0.000 2.867 110 T HA -0.175 4.182 4.350 0.011 0.000 0.297 110 T C 0.058 174.765 174.700 0.012 0.000 0.989 110 T CA -0.218 61.890 62.100 0.013 0.000 1.159 110 T CB 0.726 69.603 68.868 0.014 0.000 0.928 110 T HN -0.394 7.856 8.240 0.017 0.000 0.538 111 S N 3.624 119.329 115.700 0.010 0.000 2.550 111 S HA -0.260 4.215 4.470 0.008 0.000 0.285 111 S C 1.041 175.646 174.600 0.009 0.000 1.326 111 S CA 1.443 59.648 58.200 0.009 0.000 1.037 111 S CB 0.413 63.617 63.200 0.007 0.000 0.838 111 S HN 0.092 8.407 8.310 0.009 0.000 0.519 112 G N 4.746 113.551 108.800 0.009 0.000 2.551 112 G HA2 -0.138 3.827 3.960 0.008 0.000 0.604 112 G HA3 -0.138 3.828 3.960 0.010 0.000 0.604 112 G C -1.889 173.018 174.900 0.011 0.000 1.116 112 G CA -0.776 44.329 45.100 0.010 0.000 1.285 112 G HN 0.017 8.312 8.290 0.009 0.000 0.586 113 P HA 0.010 4.438 4.420 0.013 0.000 0.216 113 P C -0.400 176.907 177.300 0.011 0.000 1.153 113 P CA 0.399 63.506 63.100 0.011 0.000 0.844 113 P CB 0.730 32.436 31.700 0.010 0.000 0.787 114 S N -3.777 111.929 115.700 0.009 0.000 2.607 114 S HA 0.231 4.706 4.470 0.009 0.000 0.273 114 S C -0.367 174.237 174.600 0.007 0.000 1.148 114 S CA -0.634 57.571 58.200 0.008 0.000 0.833 114 S CB 2.381 65.585 63.200 0.007 0.000 1.130 114 S HN -0.707 7.608 8.310 0.008 0.000 0.470 115 S N 0.855 116.559 115.700 0.007 0.000 2.345 115 S HA -0.016 4.458 4.470 0.006 0.000 0.219 115 S C 0.713 175.316 174.600 0.005 0.000 1.031 115 S CA 0.666 58.869 58.200 0.006 0.000 0.984 115 S CB 0.318 63.521 63.200 0.005 0.000 0.874 115 S HN 0.075 8.389 8.310 0.007 0.000 0.451 116 G N 0.000 108.803 108.800 0.004 0.000 5.446 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 116 G CA 0.000 45.102 45.100 0.004 0.000 0.502 116 G HN 0.000 8.293 8.290 0.004 0.000 0.925