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 2kj5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEKNAYTVA QLADEYFERM IAGRWKHPNI VRSRIEKDIK PAIGSLKVED DATA SEQUENCE VKPRHIDDVL KAVMKRGAPS IANDTLRWLK RMFNYAIKRH IIEYNPAAAF DATA SEQUENCE DPGDAGGKLE HHHHHH 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 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 A N 0.080 122.943 122.820 0.071 0.000 5.865 2 A HA -0.196 4.187 4.320 0.105 0.000 0.441 2 A C 0.303 177.947 177.584 0.099 0.000 1.559 2 A CA 0.503 52.618 52.037 0.129 0.000 0.547 2 A CB -0.282 18.890 19.000 0.286 0.000 2.441 2 A HN 0.102 8.280 8.150 0.048 0.000 0.448 3 E N -0.337 119.917 120.200 0.089 0.000 2.031 3 E HA -0.261 4.120 4.350 0.051 0.000 0.193 3 E C 0.433 177.077 176.600 0.072 0.000 0.994 3 E CA 2.106 58.544 56.400 0.064 0.000 0.800 3 E CB 0.197 29.925 29.700 0.047 0.000 0.752 3 E HN 0.535 8.949 8.360 0.090 0.000 0.447 4 K N -6.533 113.923 120.400 0.094 0.000 3.019 4 K HA 0.017 4.397 4.320 0.100 0.000 0.192 4 K C -1.614 175.077 176.600 0.151 0.000 1.680 4 K CA 0.580 56.928 56.287 0.100 0.000 1.375 4 K CB 1.250 33.788 32.500 0.063 0.000 1.968 4 K HN -0.262 8.047 8.250 0.098 0.000 0.624 5 N N -2.203 116.553 118.700 0.093 0.000 2.162 5 N HA -0.008 4.807 4.740 0.125 0.000 0.232 5 N C -0.515 174.845 175.510 -0.251 0.000 1.361 5 N CA -0.216 52.816 53.050 -0.030 0.000 0.786 5 N CB 0.199 38.649 38.487 -0.062 0.000 1.290 5 N HN -0.315 8.099 8.380 0.056 0.000 0.505 6 A N -0.132 122.647 122.820 -0.068 0.000 2.797 6 A HA 0.166 4.396 4.320 -0.150 0.000 0.287 6 A C -1.157 176.416 177.584 -0.019 0.000 1.369 6 A CA -0.621 51.368 52.037 -0.080 0.000 0.968 6 A CB -1.225 17.769 19.000 -0.009 0.000 1.069 6 A HN -0.058 8.127 8.150 0.058 0.000 0.571 7 Y N -2.775 117.537 120.300 0.020 0.000 2.458 7 Y HA 0.080 4.640 4.550 0.018 0.000 0.322 7 Y C -0.845 175.069 175.900 0.024 0.000 1.259 7 Y CA -3.287 54.826 58.100 0.022 0.000 1.302 7 Y CB 0.678 39.155 38.460 0.028 0.000 1.314 7 Y HN -1.081 6.721 8.280 -0.644 0.092 0.509 8 T N -4.392 110.302 114.554 0.234 0.000 2.874 8 T HA -0.019 4.452 4.350 0.059 -0.086 0.281 8 T C 0.822 175.634 174.700 0.186 0.000 0.994 8 T CA -1.333 60.845 62.100 0.131 0.000 1.015 8 T CB 2.129 71.049 68.868 0.087 0.000 1.028 8 T HN -0.141 8.264 8.240 0.274 0.000 0.523 9 V N 1.464 121.441 119.914 0.104 0.000 2.759 9 V HA -0.432 3.776 4.120 0.147 0.000 0.256 9 V C 0.949 177.095 176.094 0.088 0.000 1.080 9 V CA 2.651 65.011 62.300 0.101 0.000 1.101 9 V CB -0.096 31.757 31.823 0.050 0.000 0.698 9 V HN 0.299 8.526 8.190 0.062 0.000 0.477 10 A N -1.373 121.488 122.820 0.068 0.000 1.933 10 A HA -0.371 3.964 4.320 0.025 0.000 0.218 10 A C 1.676 179.291 177.584 0.052 0.000 1.175 10 A CA 3.277 55.340 52.037 0.042 0.000 0.628 10 A CB -0.885 18.130 19.000 0.026 0.000 0.814 10 A HN -0.324 7.841 8.150 0.065 0.024 0.444 11 Q N -1.222 118.630 119.800 0.088 0.000 2.137 11 Q HA -0.144 4.201 4.340 0.008 0.000 0.198 11 Q C 2.240 178.270 176.000 0.050 0.000 0.960 11 Q CA 2.083 57.915 55.803 0.048 0.000 0.847 11 Q CB 0.245 29.011 28.738 0.047 0.000 0.915 11 Q HN -0.700 7.550 8.270 0.122 0.093 0.448 12 L N -0.031 121.315 121.223 0.206 0.000 2.127 12 L HA -0.342 4.157 4.340 0.266 0.000 0.211 12 L C 0.762 177.750 176.870 0.197 0.000 1.089 12 L CA 2.444 57.454 54.840 0.282 0.000 0.757 12 L CB -0.527 41.761 42.059 0.381 0.000 0.899 12 L HN 0.299 8.530 8.230 0.286 0.171 0.434 13 A N -1.815 121.081 122.820 0.127 0.000 1.940 13 A HA -0.453 3.963 4.320 0.159 0.000 0.219 13 A C 1.772 179.442 177.584 0.143 0.000 1.176 13 A CA 3.473 55.583 52.037 0.122 0.000 0.631 13 A CB -1.316 17.710 19.000 0.044 0.000 0.814 13 A HN 0.104 8.195 8.150 0.104 0.121 0.446 14 D N -1.756 118.686 120.400 0.070 0.000 2.097 14 D HA -0.334 4.327 4.640 0.035 0.000 0.197 14 D C 1.878 178.225 176.300 0.077 0.000 0.984 14 D CA 3.673 57.700 54.000 0.044 0.000 0.826 14 D CB 0.030 40.821 40.800 -0.015 0.000 0.973 14 D HN -0.410 7.872 8.370 0.047 0.116 0.460 15 E N 0.512 120.754 120.200 0.069 0.000 2.031 15 E HA -0.352 4.018 4.350 0.033 0.000 0.193 15 E C 1.840 178.486 176.600 0.077 0.000 0.994 15 E CA 2.812 59.262 56.400 0.083 0.000 0.800 15 E CB -0.305 29.481 29.700 0.143 0.000 0.752 15 E HN -0.830 7.560 8.360 0.050 0.000 0.447 16 Y N -0.062 120.256 120.300 0.029 0.000 2.128 16 Y HA -0.449 4.010 4.550 -0.151 0.000 0.284 16 Y C 1.706 177.551 175.900 -0.091 0.000 1.154 16 Y CA 3.748 61.821 58.100 -0.045 0.000 1.149 16 Y CB 0.081 38.557 38.460 0.027 0.000 0.976 16 Y HN 0.392 8.738 8.280 0.308 0.118 0.505 17 F N -0.620 119.255 119.950 -0.125 0.000 2.134 17 F HA -0.441 3.874 4.527 -0.354 0.000 0.299 17 F C 2.104 177.712 175.800 -0.321 0.000 1.097 17 F CA 3.658 61.509 58.000 -0.250 0.000 1.264 17 F CB 0.212 39.130 39.000 -0.137 0.000 1.001 17 F HN 0.000 8.487 8.300 0.311 0.000 0.479 18 E N -1.358 118.771 120.200 -0.118 0.000 2.274 18 E HA -0.234 3.971 4.350 -0.242 0.000 0.194 18 E C 1.119 177.530 176.600 -0.314 0.000 0.996 18 E CA 1.832 58.116 56.400 -0.194 0.000 0.840 18 E CB -0.189 29.474 29.700 -0.062 0.000 0.772 18 E HN -0.363 8.014 8.360 0.029 0.000 0.491 19 R N -3.439 116.826 120.500 -0.393 0.000 2.102 19 R HA 0.150 4.276 4.340 -0.357 0.000 0.208 19 R C 1.537 177.502 176.300 -0.557 0.000 1.131 19 R CA 0.542 56.358 56.100 -0.474 0.000 1.054 19 R CB 0.391 30.286 30.300 -0.675 0.000 0.954 19 R HN -0.234 7.659 8.270 -0.378 0.150 0.465 20 M N -1.624 117.548 119.600 -0.713 0.000 2.388 20 M HA -0.048 4.133 4.480 -0.498 0.000 0.265 20 M C 1.122 177.081 176.300 -0.568 0.000 1.088 20 M CA 1.785 56.682 55.300 -0.671 0.000 1.134 20 M CB 0.557 32.560 32.600 -0.995 0.000 1.384 20 M HN 0.222 7.915 8.290 -0.805 0.114 0.447 21 I N -1.463 118.669 120.570 -0.730 0.000 3.059 21 I HA -0.243 3.646 4.170 -0.468 0.000 0.270 21 I C 0.211 175.835 176.117 -0.822 0.000 1.238 21 I CA 0.715 61.551 61.300 -0.773 0.000 1.478 21 I CB -0.298 36.923 38.000 -1.298 0.000 1.097 21 I HN -0.742 6.972 8.210 -0.827 0.000 0.455 22 A N -3.249 119.170 122.820 -0.668 0.000 2.208 22 A HA 0.016 3.871 4.320 -0.775 0.000 0.209 22 A C 0.558 177.972 177.584 -0.283 0.000 1.161 22 A CA 1.200 52.908 52.037 -0.547 0.000 0.782 22 A CB -0.442 18.320 19.000 -0.397 0.000 0.816 22 A HN -0.189 7.445 8.150 -0.623 0.142 0.477 23 G N -1.362 107.315 108.800 -0.205 0.000 2.615 23 G HA2 0.075 3.981 3.960 -0.090 0.000 0.213 23 G HA3 0.075 3.904 3.960 -0.217 0.000 0.213 23 G C 0.017 175.001 174.900 0.140 0.000 1.215 23 G CA 0.114 45.154 45.100 -0.100 0.000 0.843 23 G HN -0.810 7.117 8.290 -0.291 0.189 0.571 24 R N 0.971 121.568 120.500 0.161 0.000 2.605 24 R HA 0.276 4.751 4.340 0.225 0.000 0.291 24 R C -1.813 174.628 176.300 0.235 0.000 1.226 24 R CA -0.600 55.617 56.100 0.195 0.000 0.981 24 R CB 0.189 30.534 30.300 0.076 0.000 1.215 24 R HN -0.663 7.639 8.270 0.053 0.000 0.428 25 W N 3.271 124.492 121.300 -0.133 0.000 4.011 25 W HA 0.168 4.775 4.660 -0.088 0.000 0.213 25 W C 0.265 176.701 176.519 -0.138 0.000 1.060 25 W CA 0.476 57.737 57.345 -0.140 0.000 1.775 25 W CB 0.428 29.743 29.460 -0.242 0.000 0.793 25 W HN 0.160 8.482 8.180 0.236 0.000 0.863 26 K N -1.178 118.376 120.400 -1.409 0.000 3.580 26 K HA -0.440 3.039 4.320 -1.401 0.000 0.288 26 K C -1.253 174.826 176.600 -0.869 0.000 1.160 26 K CA 1.655 57.219 56.287 -1.205 0.000 1.053 26 K CB -1.424 30.561 32.500 -0.859 0.000 1.362 26 K HN 0.360 7.089 8.250 -2.534 0.000 0.436 27 H N -2.283 116.653 119.070 -0.223 0.000 2.761 27 H HA 0.325 4.874 4.556 -0.012 0.000 0.263 27 H C -1.952 173.493 175.328 0.195 0.000 1.292 27 H CA -3.118 52.939 56.048 0.015 0.000 1.540 27 H CB 1.487 31.280 29.762 0.050 0.000 1.569 27 H HN -0.408 7.574 8.280 -0.245 0.151 0.510 28 P HA -0.225 4.487 4.420 0.486 0.000 0.216 28 P C 0.783 178.235 177.300 0.253 0.000 1.153 28 P CA 2.565 65.914 63.100 0.414 0.000 0.848 28 P CB 0.112 32.048 31.700 0.393 0.000 0.787 29 N N -1.606 117.210 118.700 0.193 0.000 2.223 29 N HA -0.227 4.577 4.740 0.106 0.000 0.185 29 N C 2.010 177.583 175.510 0.105 0.000 1.016 29 N CA 2.864 55.987 53.050 0.122 0.000 0.863 29 N CB -1.345 37.195 38.487 0.090 0.000 0.983 29 N HN 0.645 9.147 8.380 0.203 0.000 0.429 30 I N 0.457 121.105 120.570 0.129 0.000 2.193 30 I HA -0.276 3.949 4.170 0.091 0.000 0.240 30 I C 2.336 178.501 176.117 0.079 0.000 1.084 30 I CA 3.205 64.574 61.300 0.115 0.000 1.365 30 I CB 0.144 38.238 38.000 0.156 0.000 1.064 30 I HN -0.905 7.391 8.210 0.169 0.016 0.410 31 V N -3.119 116.825 119.914 0.050 0.000 2.515 31 V HA -0.455 3.463 4.120 -0.336 0.000 0.250 31 V C 1.685 177.798 176.094 0.032 0.000 1.058 31 V CA 3.547 65.773 62.300 -0.123 0.000 1.064 31 V CB -0.323 31.372 31.823 -0.213 0.000 0.675 31 V HN -0.461 7.805 8.190 0.126 0.000 0.461 32 R N -0.737 119.846 120.500 0.139 0.000 2.062 32 R HA -0.291 4.049 4.340 -0.000 0.000 0.229 32 R C 2.100 178.370 176.300 -0.049 0.000 1.128 32 R CA 2.276 58.398 56.100 0.038 0.000 0.960 32 R CB -0.278 30.031 30.300 0.014 0.000 0.855 32 R HN 0.139 8.486 8.270 0.160 0.018 0.432 33 S N -0.804 114.893 115.700 -0.006 0.000 2.402 33 S HA -0.243 4.208 4.470 -0.032 0.000 0.229 33 S C 2.290 176.889 174.600 -0.002 0.000 1.021 33 S CA 3.292 61.486 58.200 -0.009 0.000 0.974 33 S CB -0.329 62.879 63.200 0.014 0.000 0.800 33 S HN -0.501 7.825 8.310 0.028 0.000 0.484 34 R N 0.812 121.319 120.500 0.010 0.000 2.091 34 R HA -0.314 4.061 4.340 0.058 0.000 0.238 34 R C 2.215 178.517 176.300 0.004 0.000 1.136 34 R CA 2.964 59.081 56.100 0.028 0.000 0.959 34 R CB -0.792 29.518 30.300 0.016 0.000 0.856 34 R HN -0.550 7.714 8.270 0.012 0.013 0.437 35 I N -1.003 119.551 120.570 -0.026 0.000 2.091 35 I HA -0.426 3.735 4.170 -0.015 0.000 0.239 35 I C 2.126 178.220 176.117 -0.038 0.000 1.061 35 I CA 3.210 64.491 61.300 -0.032 0.000 1.317 35 I CB -1.001 36.961 38.000 -0.064 0.000 1.031 35 I HN -0.752 7.333 8.210 -0.036 0.103 0.401 36 E N -2.922 117.245 120.200 -0.054 0.000 2.285 36 E HA -0.187 4.134 4.350 -0.048 0.000 0.194 36 E C 1.778 178.363 176.600 -0.025 0.000 0.997 36 E CA 1.961 58.332 56.400 -0.048 0.000 0.845 36 E CB -0.369 29.294 29.700 -0.062 0.000 0.782 36 E HN -0.679 7.641 8.360 -0.067 0.000 0.491 37 K N -1.163 119.230 120.400 -0.012 0.000 2.056 37 K HA -0.159 4.158 4.320 -0.004 0.000 0.205 37 K C 0.505 177.109 176.600 0.007 0.000 1.035 37 K CA 2.679 58.967 56.287 0.000 0.000 0.955 37 K CB 0.557 33.063 32.500 0.010 0.000 0.769 37 K HN -0.523 7.586 8.250 -0.012 0.134 0.447 38 D N -4.811 115.600 120.400 0.019 0.000 2.482 38 D HA 0.103 4.753 4.640 0.016 0.000 0.251 38 D C 2.497 178.809 176.300 0.020 0.000 1.073 38 D CA 1.234 55.248 54.000 0.025 0.000 0.892 38 D CB 2.007 42.833 40.800 0.043 0.000 1.202 38 D HN -0.477 7.907 8.370 0.024 0.000 0.496 39 I N 0.451 121.032 120.570 0.019 0.000 2.248 39 I HA -0.367 3.804 4.170 0.001 0.000 0.248 39 I C 0.395 176.501 176.117 -0.020 0.000 1.107 39 I CA 2.074 63.371 61.300 -0.005 0.000 1.373 39 I CB -0.316 37.670 38.000 -0.024 0.000 1.055 39 I HN -0.209 8.015 8.210 0.025 0.000 0.418 40 K N -1.136 119.256 120.400 -0.013 0.000 2.290 40 K HA 0.317 4.629 4.320 -0.012 0.000 0.250 40 K C -1.275 175.321 176.600 -0.007 0.000 1.092 40 K CA -2.322 53.958 56.287 -0.012 0.000 1.006 40 K CB -0.565 31.927 32.500 -0.014 0.000 1.549 40 K HN -0.813 7.427 8.250 -0.011 0.004 0.436 41 P HA -0.011 4.411 4.420 0.002 0.000 0.213 41 P C -0.198 177.099 177.300 -0.004 0.000 1.169 41 P CA 1.666 64.766 63.100 -0.000 0.000 0.885 41 P CB 0.480 32.184 31.700 0.005 0.000 0.779 42 A N -4.110 118.704 122.820 -0.011 0.000 2.018 42 A HA 0.072 4.385 4.320 -0.011 0.000 0.165 42 A C -0.429 177.138 177.584 -0.028 0.000 1.969 42 A CA 0.971 52.999 52.037 -0.015 0.000 1.528 42 A CB -0.360 18.633 19.000 -0.012 0.000 1.630 42 A HN 0.159 8.300 8.150 -0.014 0.000 0.325 43 I N -2.282 118.262 120.570 -0.043 0.000 3.684 43 I HA 0.119 4.247 4.170 -0.070 0.000 0.308 43 I C 0.742 176.838 176.117 -0.034 0.000 1.263 43 I CA -0.980 60.281 61.300 -0.066 0.000 1.174 43 I CB -1.126 36.797 38.000 -0.128 0.000 1.021 43 I HN -0.115 8.072 8.210 -0.039 0.000 0.451 44 G N 2.142 110.931 108.800 -0.017 0.000 2.408 44 G HA2 -0.188 3.773 3.960 0.003 0.000 0.217 44 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.217 44 G C 0.791 175.695 174.900 0.006 0.000 1.150 44 G CA 1.751 46.849 45.100 -0.003 0.000 0.776 44 G HN 0.167 8.316 8.290 -0.018 0.130 0.542 45 S N -0.861 114.838 115.700 -0.002 0.000 2.754 45 S HA 0.014 4.493 4.470 0.014 0.000 0.223 45 S C -0.822 173.779 174.600 0.000 0.000 0.951 45 S CA 0.349 58.552 58.200 0.004 0.000 0.954 45 S CB -0.727 62.473 63.200 -0.000 0.000 0.780 45 S HN -0.215 8.078 8.310 -0.009 0.011 0.509 46 L N 0.560 121.779 121.223 -0.007 0.000 2.301 46 L HA 0.353 4.686 4.340 -0.012 0.000 0.264 46 L C -2.058 174.810 176.870 -0.004 0.000 1.016 46 L CA -1.655 53.175 54.840 -0.017 0.000 0.821 46 L CB 3.857 45.884 42.059 -0.053 0.000 1.346 46 L HN -0.604 7.398 8.230 -0.007 0.223 0.429 47 K N 0.144 120.538 120.400 -0.011 0.000 2.179 47 K HA 0.141 4.568 4.320 -0.014 -0.115 0.238 47 K C 1.334 177.926 176.600 -0.013 0.000 1.033 47 K CA -0.159 56.115 56.287 -0.021 0.000 0.926 47 K CB 0.797 33.271 32.500 -0.043 0.000 1.151 47 K HN 0.009 8.250 8.250 -0.015 0.000 0.492 48 V N -0.653 119.240 119.914 -0.034 0.000 2.951 48 V HA -0.246 3.916 4.120 0.071 0.000 0.255 48 V C 1.813 177.915 176.094 0.012 0.000 1.088 48 V CA 2.520 64.830 62.300 0.016 0.000 1.109 48 V CB -0.611 31.212 31.823 -0.001 0.000 0.724 48 V HN 0.725 8.859 8.190 -0.093 0.000 0.471 49 E N -1.152 119.031 120.200 -0.028 0.000 2.347 49 E HA -0.191 4.141 4.350 -0.029 0.000 0.196 49 E C -0.008 176.599 176.600 0.010 0.000 1.008 49 E CA 2.316 58.702 56.400 -0.023 0.000 0.852 49 E CB -0.628 29.047 29.700 -0.042 0.000 0.783 49 E HN 0.299 8.595 8.360 -0.054 0.032 0.505 50 D N -2.982 117.433 120.400 0.025 0.000 2.366 50 D HA 0.029 4.708 4.640 0.065 0.000 0.205 50 D C -0.659 175.726 176.300 0.140 0.000 1.022 50 D CA 1.215 55.249 54.000 0.058 0.000 0.868 50 D CB 0.820 41.630 40.800 0.018 0.000 0.953 50 D HN -0.563 7.644 8.370 0.012 0.170 0.514 51 V N 1.616 121.605 119.914 0.125 0.000 2.229 51 V HA -0.116 4.230 4.120 0.375 0.000 0.245 51 V C -1.047 175.174 176.094 0.212 0.000 1.243 51 V CA -0.692 61.746 62.300 0.230 0.000 1.176 51 V CB -1.147 30.779 31.823 0.172 0.000 1.323 51 V HN -0.878 7.360 8.190 0.080 0.000 0.499 52 K N 7.572 128.128 120.400 0.260 0.000 2.168 52 K HA 0.272 4.580 4.320 -0.020 0.000 0.258 52 K C -0.828 175.776 176.600 0.007 0.000 1.010 52 K CA -1.824 54.476 56.287 0.022 0.000 0.929 52 K CB -1.253 31.201 32.500 -0.077 0.000 0.998 52 K HN -0.572 7.947 8.250 0.508 0.036 0.479 53 P HA -0.280 4.364 4.420 0.117 -0.154 0.218 53 P C 1.289 178.666 177.300 0.129 0.000 1.152 53 P CA 2.797 65.911 63.100 0.024 0.000 0.857 53 P CB -0.042 31.569 31.700 -0.148 0.000 0.787 54 R N -4.363 116.122 120.500 -0.026 0.000 2.152 54 R HA -0.209 4.189 4.340 0.096 0.000 0.232 54 R C 2.727 179.033 176.300 0.010 0.000 1.117 54 R CA 2.247 58.335 56.100 -0.021 0.000 0.981 54 R CB -1.086 29.123 30.300 -0.151 0.000 0.870 54 R HN 0.450 8.633 8.270 -0.114 0.018 0.451 55 H N -1.179 117.950 119.070 0.098 0.000 2.389 55 H HA -0.126 4.468 4.556 0.064 0.000 0.299 55 H C 1.776 177.161 175.328 0.095 0.000 1.081 55 H CA 2.779 58.877 56.048 0.083 0.000 1.345 55 H CB -0.079 29.726 29.762 0.070 0.000 1.393 55 H HN 0.268 8.347 8.280 -0.097 0.143 0.520 56 I N -0.204 120.523 120.570 0.262 0.000 2.315 56 I HA -0.403 3.847 4.170 0.134 0.000 0.248 56 I C 2.057 178.158 176.117 -0.027 0.000 1.117 56 I CA 2.136 63.535 61.300 0.164 0.000 1.404 56 I CB -1.359 36.815 38.000 0.289 0.000 1.071 56 I HN -0.557 7.725 8.210 0.287 0.100 0.419 57 D N -0.360 120.114 120.400 0.123 0.000 2.144 57 D HA -0.350 4.101 4.640 -0.315 0.000 0.199 57 D C 2.100 178.406 176.300 0.010 0.000 0.984 57 D CA 3.920 57.947 54.000 0.044 0.000 0.834 57 D CB 0.154 41.167 40.800 0.355 0.000 0.955 57 D HN -0.259 8.242 8.370 0.352 0.080 0.465 58 D N -0.642 119.797 120.400 0.065 0.000 2.123 58 D HA -0.151 4.515 4.640 0.043 0.000 0.200 58 D C 2.353 178.672 176.300 0.032 0.000 0.976 58 D CA 3.126 57.161 54.000 0.058 0.000 0.831 58 D CB 0.410 41.272 40.800 0.104 0.000 0.974 58 D HN -0.560 7.762 8.370 0.111 0.114 0.469 59 V N -1.977 117.959 119.914 0.036 0.000 2.548 59 V HA -0.369 3.764 4.120 0.021 0.000 0.249 59 V C 1.548 177.629 176.094 -0.022 0.000 1.055 59 V CA 3.788 66.097 62.300 0.016 0.000 1.065 59 V CB -0.143 31.699 31.823 0.033 0.000 0.681 59 V HN 0.086 8.315 8.190 0.065 0.000 0.462 60 L N -0.581 120.599 121.223 -0.072 0.000 2.083 60 L HA -0.379 3.909 4.340 -0.086 0.000 0.209 60 L C 2.223 179.051 176.870 -0.068 0.000 1.083 60 L CA 2.964 57.739 54.840 -0.108 0.000 0.752 60 L CB -0.799 41.120 42.059 -0.233 0.000 0.899 60 L HN 0.303 8.480 8.230 -0.089 0.000 0.433 61 K N -0.800 119.570 120.400 -0.049 0.000 2.062 61 K HA -0.312 3.991 4.320 -0.028 0.000 0.205 61 K C 1.984 178.577 176.600 -0.012 0.000 1.051 61 K CA 2.937 59.209 56.287 -0.024 0.000 0.941 61 K CB -0.091 32.403 32.500 -0.009 0.000 0.719 61 K HN -0.732 7.480 8.250 -0.052 0.007 0.440 62 A N -0.035 122.782 122.820 -0.006 0.000 1.873 62 A HA -0.185 4.137 4.320 0.004 0.000 0.215 62 A C 1.976 179.560 177.584 -0.001 0.000 1.186 62 A CA 3.031 55.069 52.037 0.002 0.000 0.616 62 A CB -0.752 18.253 19.000 0.009 0.000 0.823 62 A HN -0.019 8.040 8.150 -0.006 0.087 0.442 63 V N -0.759 119.152 119.914 -0.005 0.000 2.515 63 V HA -0.359 3.763 4.120 0.004 0.000 0.250 63 V C 1.576 177.668 176.094 -0.003 0.000 1.058 63 V CA 3.363 65.662 62.300 -0.002 0.000 1.064 63 V CB -0.397 31.425 31.823 -0.002 0.000 0.675 63 V HN 0.536 8.610 8.190 -0.010 0.111 0.461 64 M N -2.024 117.569 119.600 -0.010 0.000 2.229 64 M HA -0.354 4.164 4.480 -0.007 -0.042 0.264 64 M C 1.918 178.216 176.300 -0.004 0.000 1.063 64 M CA 3.653 58.948 55.300 -0.009 0.000 1.114 64 M CB -0.295 32.296 32.600 -0.015 0.000 1.387 64 M HN -0.751 7.518 8.290 -0.016 0.011 0.420 65 K N -0.251 120.147 120.400 -0.003 0.000 2.007 65 K HA -0.183 4.137 4.320 0.000 0.000 0.206 65 K C 1.884 178.485 176.600 0.002 0.000 1.047 65 K CA 2.285 58.572 56.287 0.000 0.000 0.937 65 K CB 0.217 32.718 32.500 0.001 0.000 0.718 65 K HN -0.527 7.606 8.250 -0.004 0.115 0.438 66 R N -3.382 117.120 120.500 0.003 0.000 2.297 66 R HA 0.053 4.395 4.340 0.004 0.000 0.197 66 R C 0.481 176.784 176.300 0.005 0.000 0.943 66 R CA 1.079 57.181 56.100 0.004 0.000 1.038 66 R CB 0.529 30.831 30.300 0.005 0.000 0.957 66 R HN 0.244 8.405 8.270 0.002 0.111 0.484 67 G N -0.650 108.153 108.800 0.005 0.000 3.009 67 G HA2 0.374 4.339 3.960 0.008 0.000 0.183 67 G HA3 0.374 4.350 3.960 0.010 -0.010 0.183 67 G C -1.802 173.101 174.900 0.006 0.000 1.613 67 G CA -0.180 44.925 45.100 0.007 0.000 0.910 67 G HN -0.418 7.819 8.290 0.003 0.055 0.785 68 A N -1.181 121.642 122.820 0.006 0.000 2.612 68 A HA 0.577 4.898 4.320 0.001 0.000 0.293 68 A C -2.573 175.010 177.584 -0.001 0.000 1.075 68 A CA -1.744 50.295 52.037 0.003 0.000 0.680 68 A CB 0.534 19.538 19.000 0.006 0.000 1.279 68 A HN -0.532 7.622 8.150 0.007 0.000 0.411 69 P HA -0.094 4.317 4.420 -0.016 0.000 0.221 69 P C 0.569 177.863 177.300 -0.011 0.000 1.150 69 P CA 1.754 64.848 63.100 -0.011 0.000 0.800 69 P CB 0.269 31.962 31.700 -0.010 0.000 0.787 70 S N 0.089 115.787 115.700 -0.004 0.000 2.348 70 S HA -0.238 4.227 4.470 -0.009 0.000 0.221 70 S C 2.213 176.814 174.600 0.002 0.000 1.033 70 S CA 3.535 61.734 58.200 -0.002 0.000 1.010 70 S CB -0.754 62.449 63.200 0.004 0.000 0.891 70 S HN 0.425 8.702 8.310 -0.001 0.032 0.442 71 I N -3.078 117.501 120.570 0.015 0.000 2.493 71 I HA -0.079 4.121 4.170 0.050 0.000 0.254 71 I C 1.155 177.285 176.117 0.021 0.000 1.160 71 I CA 2.176 63.497 61.300 0.035 0.000 1.445 71 I CB -0.981 37.047 38.000 0.047 0.000 1.086 71 I HN -0.557 7.661 8.210 0.014 0.000 0.433 72 A N 1.574 124.394 122.820 -0.001 0.000 1.917 72 A HA -0.428 3.884 4.320 -0.013 0.000 0.219 72 A C 2.008 179.570 177.584 -0.038 0.000 1.182 72 A CA 3.333 55.358 52.037 -0.020 0.000 0.633 72 A CB -0.740 18.239 19.000 -0.034 0.000 0.819 72 A HN -0.293 7.750 8.150 -0.002 0.106 0.448 73 N N -3.081 115.592 118.700 -0.044 0.000 2.216 73 N HA -0.327 4.370 4.740 -0.071 0.000 0.183 73 N C 1.267 176.712 175.510 -0.108 0.000 1.017 73 N CA 3.673 56.682 53.050 -0.068 0.000 0.861 73 N CB -0.150 38.300 38.487 -0.061 0.000 0.986 73 N HN -0.656 7.704 8.380 -0.033 0.000 0.428 74 D N 1.239 121.593 120.400 -0.078 0.000 2.084 74 D HA -0.234 4.257 4.640 -0.249 0.000 0.194 74 D C 1.910 178.129 176.300 -0.135 0.000 0.990 74 D CA 3.784 57.716 54.000 -0.113 0.000 0.826 74 D CB 0.221 41.060 40.800 0.065 0.000 0.971 74 D HN -0.630 7.612 8.370 -0.035 0.107 0.453 75 T N 2.154 116.742 114.554 0.056 0.000 2.684 75 T HA -0.345 4.243 4.350 0.397 0.000 0.267 75 T C 1.892 176.613 174.700 0.035 0.000 1.036 75 T CA 4.580 66.770 62.100 0.150 0.000 1.148 75 T CB -0.150 68.776 68.868 0.097 0.000 0.863 75 T HN 0.277 8.443 8.240 0.053 0.106 0.436 76 L N 0.669 121.872 121.223 -0.034 0.000 2.079 76 L HA -0.341 4.001 4.340 0.003 0.000 0.210 76 L C 1.103 177.929 176.870 -0.072 0.000 1.081 76 L CA 3.021 57.841 54.840 -0.034 0.000 0.752 76 L CB -0.258 41.774 42.059 -0.044 0.000 0.896 76 L HN -0.550 7.657 8.230 -0.038 0.000 0.433 77 R N -1.877 118.497 120.500 -0.211 0.000 2.081 77 R HA -0.347 3.873 4.340 -0.201 0.000 0.235 77 R C 2.065 178.200 176.300 -0.275 0.000 1.131 77 R CA 3.770 59.666 56.100 -0.341 0.000 0.960 77 R CB -0.149 29.772 30.300 -0.631 0.000 0.856 77 R HN -0.199 7.818 8.270 -0.238 0.110 0.436 78 W N -3.106 118.212 121.300 0.029 0.000 2.476 78 W HA -0.145 4.598 4.660 0.139 0.000 0.281 78 W C 2.782 179.239 176.519 -0.104 0.000 1.230 78 W CA 1.146 58.522 57.345 0.051 0.000 1.287 78 W CB 0.038 29.543 29.460 0.074 0.000 1.108 78 W HN -0.749 7.139 8.180 -0.336 0.090 0.567 79 L N -0.102 121.108 121.223 -0.021 0.000 2.083 79 L HA -0.509 3.497 4.340 -0.557 0.000 0.209 79 L C 1.785 178.418 176.870 -0.395 0.000 1.083 79 L CA 3.392 58.010 54.840 -0.369 0.000 0.752 79 L CB -0.972 40.920 42.059 -0.278 0.000 0.899 79 L HN 0.201 8.356 8.230 0.023 0.089 0.433 80 K N -1.201 119.188 120.400 -0.018 0.000 2.009 80 K HA -0.425 4.092 4.320 0.329 0.000 0.210 80 K C 2.438 179.132 176.600 0.158 0.000 1.049 80 K CA 3.666 60.045 56.287 0.153 0.000 0.929 80 K CB -0.633 31.947 32.500 0.134 0.000 0.714 80 K HN -0.491 7.753 8.250 0.010 0.012 0.440 81 R N -2.367 118.240 120.500 0.178 0.000 2.105 81 R HA -0.351 4.124 4.340 0.224 0.000 0.239 81 R C 2.409 178.904 176.300 0.326 0.000 1.135 81 R CA 3.275 59.536 56.100 0.269 0.000 0.967 81 R CB -0.316 30.205 30.300 0.369 0.000 0.861 81 R HN -0.656 7.717 8.270 0.172 0.000 0.442 82 M N 0.464 120.161 119.600 0.162 0.000 2.067 82 M HA -0.416 4.268 4.480 0.339 0.000 0.260 82 M C 1.571 177.927 176.300 0.094 0.000 1.069 82 M CA 4.267 59.563 55.300 -0.008 0.000 1.117 82 M CB 0.077 32.313 32.600 -0.608 0.000 1.334 82 M HN -0.224 7.988 8.290 0.028 0.094 0.407 83 F N -2.438 117.600 119.950 0.146 0.000 2.171 83 F HA -0.363 4.222 4.527 0.097 0.000 0.300 83 F C 2.215 178.093 175.800 0.131 0.000 1.090 83 F CA 2.598 60.669 58.000 0.117 0.000 1.293 83 F CB -1.327 37.732 39.000 0.097 0.000 1.013 83 F HN 0.446 8.553 8.300 -0.322 0.000 0.486 84 N N -0.038 118.858 118.700 0.327 0.000 2.069 84 N HA -0.431 4.434 4.740 0.209 0.000 0.191 84 N C 1.854 177.518 175.510 0.256 0.000 1.031 84 N CA 3.619 56.818 53.050 0.248 0.000 0.852 84 N CB 0.004 38.621 38.487 0.216 0.000 1.018 84 N HN 0.130 8.689 8.380 0.312 0.009 0.423 85 Y N 0.591 120.989 120.300 0.163 0.000 2.314 85 Y HA -0.301 4.317 4.550 0.113 0.000 0.293 85 Y C 1.245 177.234 175.900 0.149 0.000 1.129 85 Y CA 2.699 60.887 58.100 0.145 0.000 1.201 85 Y CB 0.056 38.618 38.460 0.170 0.000 0.999 85 Y HN -0.305 8.224 8.280 0.415 0.000 0.541 86 A N 0.095 123.006 122.820 0.151 0.000 1.930 86 A HA -0.347 3.949 4.320 -0.040 0.000 0.217 86 A C 1.617 179.203 177.584 0.004 0.000 1.175 86 A CA 3.102 55.172 52.037 0.055 0.000 0.627 86 A CB -0.580 18.524 19.000 0.174 0.000 0.815 86 A HN 0.207 8.447 8.150 0.287 0.082 0.443 87 I N -2.246 118.360 120.570 0.060 0.000 2.353 87 I HA -0.298 4.064 4.170 -0.004 -0.194 0.248 87 I C 2.225 178.367 176.117 0.042 0.000 1.119 87 I CA 2.963 64.285 61.300 0.037 0.000 1.417 87 I CB 0.203 38.235 38.000 0.054 0.000 1.078 87 I HN 0.230 8.417 8.210 0.129 0.100 0.421 88 K N -1.291 119.125 120.400 0.026 0.000 2.365 88 K HA -0.219 4.123 4.320 0.037 0.000 0.199 88 K C 1.401 177.980 176.600 -0.036 0.000 1.045 88 K CA 2.529 58.825 56.287 0.014 0.000 0.962 88 K CB -0.321 32.205 32.500 0.044 0.000 0.759 88 K HN -0.321 7.954 8.250 0.043 0.000 0.469 89 R N -2.258 118.175 120.500 -0.113 0.000 2.300 89 R HA -0.046 4.241 4.340 -0.089 0.000 0.199 89 R C -1.046 175.271 176.300 0.028 0.000 0.920 89 R CA -1.128 54.906 56.100 -0.111 0.000 1.046 89 R CB -0.245 29.902 30.300 -0.255 0.000 0.984 89 R HN -0.600 7.452 8.270 -0.142 0.133 0.493 90 H N -2.013 117.011 119.070 -0.076 0.000 2.770 90 H HA -0.291 4.305 4.556 -0.057 -0.075 0.309 90 H C -0.072 175.221 175.328 -0.060 0.000 1.206 90 H CA 1.403 57.416 56.048 -0.059 0.000 1.147 90 H CB -1.801 27.932 29.762 -0.049 0.000 1.422 90 H HN -0.276 7.883 8.280 0.050 0.151 0.420 91 I N -4.425 116.055 120.570 -0.152 0.000 2.333 91 I HA -0.254 3.809 4.170 -0.179 0.000 0.246 91 I C -0.187 175.797 176.117 -0.221 0.000 1.106 91 I CA 2.133 63.324 61.300 -0.182 0.000 1.411 91 I CB 1.012 38.916 38.000 -0.159 0.000 1.082 91 I HN 0.312 8.341 8.210 -0.098 0.122 0.420 92 I N -8.023 112.431 120.570 -0.193 0.000 3.002 92 I HA 0.424 4.482 4.170 -0.186 0.000 0.310 92 I C -0.746 175.239 176.117 -0.220 0.000 1.087 92 I CA -2.355 58.844 61.300 -0.169 0.000 1.017 92 I CB 3.163 41.125 38.000 -0.063 0.000 1.226 92 I HN -1.071 7.054 8.210 -0.142 0.000 0.443 93 E N 0.728 120.818 120.200 -0.183 0.000 2.431 93 E HA -0.003 4.198 4.350 -0.248 0.000 0.200 93 E C -0.885 175.456 176.600 -0.432 0.000 0.995 93 E CA 0.179 56.410 56.400 -0.281 0.000 0.915 93 E CB 0.797 30.337 29.700 -0.268 0.000 0.930 93 E HN 0.332 8.636 8.360 -0.094 0.000 0.496 94 Y N -3.188 117.060 120.300 -0.087 0.000 2.665 94 Y HA 0.171 4.686 4.550 -0.059 0.000 0.336 94 Y C -2.004 173.803 175.900 -0.154 0.000 1.085 94 Y CA -1.337 56.706 58.100 -0.096 0.000 1.096 94 Y CB 2.484 40.880 38.460 -0.107 0.000 1.301 94 Y HN -0.825 7.467 8.280 0.020 0.000 0.493 95 N N 0.367 119.094 118.700 0.044 0.000 2.678 95 N HA 0.302 4.880 4.740 -0.271 0.000 0.231 95 N C -1.406 173.950 175.510 -0.256 0.000 1.038 95 N CA -1.597 51.376 53.050 -0.127 0.000 0.932 95 N CB 0.111 38.623 38.487 0.041 0.000 1.176 95 N HN 0.222 8.702 8.380 0.168 0.000 0.511 96 P HA -0.208 4.073 4.420 -0.233 0.000 0.220 96 P C 0.048 177.280 177.300 -0.114 0.000 1.144 96 P CA 2.249 65.127 63.100 -0.371 0.000 0.800 96 P CB 0.107 31.501 31.700 -0.510 0.000 0.772 97 A N -4.667 118.136 122.820 -0.028 0.000 2.169 97 A HA -0.102 4.514 4.320 0.494 0.000 0.212 97 A C 1.336 179.047 177.584 0.211 0.000 1.153 97 A CA 1.565 53.783 52.037 0.302 0.000 0.756 97 A CB -1.067 18.192 19.000 0.432 0.000 0.813 97 A HN 0.027 7.971 8.150 -0.247 0.057 0.471 98 A N -2.532 120.318 122.820 0.050 0.000 2.209 98 A HA -0.026 4.328 4.320 0.056 0.000 0.212 98 A C 0.243 177.761 177.584 -0.109 0.000 1.158 98 A CA 1.133 53.174 52.037 0.007 0.000 0.742 98 A CB -0.530 18.473 19.000 0.005 0.000 0.790 98 A HN 0.128 8.087 8.150 -0.005 0.188 0.472 99 A N -2.210 120.445 122.820 -0.275 0.000 2.206 99 A HA -0.048 4.032 4.320 -0.399 0.000 0.211 99 A C -0.356 176.735 177.584 -0.821 0.000 1.158 99 A CA 1.386 53.059 52.037 -0.606 0.000 0.761 99 A CB 0.413 18.899 19.000 -0.857 0.000 0.801 99 A HN -0.279 7.680 8.150 -0.203 0.069 0.473 100 F N -4.115 115.837 119.950 0.003 0.000 2.740 100 F HA 0.209 4.738 4.527 0.003 0.000 0.357 100 F C -1.724 174.085 175.800 0.014 0.000 1.141 100 F CA -1.807 56.199 58.000 0.010 0.000 1.044 100 F CB 2.167 41.178 39.000 0.019 0.000 1.430 100 F HN -0.489 7.593 8.300 -0.050 0.188 0.518 101 D N 0.581 121.120 120.400 0.232 0.000 2.380 101 D HA 0.242 4.941 4.640 0.098 0.000 0.230 101 D C -0.656 175.712 176.300 0.113 0.000 1.154 101 D CA -2.498 51.577 54.000 0.125 0.000 0.859 101 D CB 1.130 41.981 40.800 0.085 0.000 1.045 101 D HN 0.038 8.576 8.370 0.280 0.000 0.495 102 P HA 0.125 4.595 4.420 0.083 0.000 0.251 102 P C -0.690 176.634 177.300 0.040 0.000 1.223 102 P CA -0.243 62.907 63.100 0.083 0.000 0.796 102 P CB 0.786 32.551 31.700 0.108 0.000 1.068 103 G N 0.597 109.418 108.800 0.035 0.000 2.582 103 G HA2 -0.550 3.421 3.960 0.019 0.000 0.288 103 G HA3 -0.550 3.412 3.960 0.004 0.000 0.288 103 G C -0.724 174.184 174.900 0.014 0.000 1.247 103 G CA 0.689 45.799 45.100 0.017 0.000 0.972 103 G HN -0.531 7.863 8.290 0.046 -0.076 0.557 104 D N -1.256 119.143 120.400 -0.001 0.000 3.612 104 D HA -0.060 4.585 4.640 0.008 0.000 0.152 104 D C -0.865 175.422 176.300 -0.021 0.000 1.365 104 D CA -0.139 53.861 54.000 -0.001 0.000 1.440 104 D CB 0.924 41.727 40.800 0.006 0.000 1.533 104 D HN 0.076 8.440 8.370 -0.009 0.000 0.347 105 A N 0.063 122.872 122.820 -0.018 0.000 1.977 105 A HA -0.313 3.998 4.320 -0.016 0.000 0.256 105 A C -1.416 176.144 177.584 -0.040 0.000 1.365 105 A CA 0.833 52.853 52.037 -0.029 0.000 0.721 105 A CB -1.279 17.695 19.000 -0.043 0.000 1.192 105 A HN 0.387 8.532 8.150 -0.007 0.000 0.289 106 G N -1.286 107.505 108.800 -0.014 0.000 3.084 106 G HA2 -0.172 3.794 3.960 0.011 0.000 0.543 106 G HA3 -0.172 3.773 3.960 -0.023 0.000 0.543 106 G C -1.014 173.899 174.900 0.022 0.000 1.239 106 G CA -0.674 44.426 45.100 -0.001 0.000 1.190 106 G HN 0.194 8.482 8.290 -0.003 0.000 0.549 107 G N 0.802 109.620 108.800 0.030 0.000 3.855 107 G HA2 0.035 4.020 3.960 0.041 0.000 0.212 107 G HA3 0.035 4.014 3.960 0.031 0.000 0.212 107 G C -1.185 173.736 174.900 0.034 0.000 1.544 107 G CA 0.401 45.522 45.100 0.035 0.000 0.913 107 G HN -0.033 8.273 8.290 0.028 0.000 0.691 108 K N -1.769 118.650 120.400 0.033 0.000 1.112 108 K HA -0.127 4.212 4.320 0.032 0.000 0.821 108 K C -1.427 175.203 176.600 0.049 0.000 2.067 108 K CA 0.209 56.519 56.287 0.038 0.000 1.411 108 K CB -0.449 32.077 32.500 0.043 0.000 2.656 108 K HN -0.214 8.053 8.250 0.028 0.000 0.237 109 L N -0.131 121.132 121.223 0.068 0.000 2.171 109 L HA 0.426 4.805 4.340 0.066 0.000 0.253 109 L C 0.419 177.368 176.870 0.131 0.000 1.054 109 L CA -0.988 53.899 54.840 0.079 0.000 0.927 109 L CB 1.568 43.666 42.059 0.064 0.000 1.513 109 L HN -0.059 8.214 8.230 0.071 0.000 0.471 110 E N -1.556 118.719 120.200 0.125 0.000 2.303 110 E HA 0.319 4.811 4.350 0.237 0.000 0.254 110 E C -0.538 176.157 176.600 0.159 0.000 0.979 110 E CA -0.815 55.684 56.400 0.165 0.000 0.843 110 E CB 1.356 31.139 29.700 0.138 0.000 1.245 110 E HN 0.047 8.462 8.360 0.091 0.000 0.413 111 H N -0.558 118.539 119.070 0.044 0.000 3.436 111 H HA 0.185 4.768 4.556 0.045 0.000 0.244 111 H C -0.491 174.921 175.328 0.140 0.000 1.009 111 H CA 0.419 56.497 56.048 0.050 0.000 1.129 111 H CB 2.507 32.268 29.762 -0.002 0.000 1.473 111 H HN 0.179 8.569 8.280 0.185 0.000 0.510 112 H N -1.737 117.378 119.070 0.074 0.000 1.790 112 H HA -0.016 4.553 4.556 0.022 0.000 0.117 112 H C -1.689 173.754 175.328 0.192 0.000 1.193 112 H CA 1.131 57.223 56.048 0.073 0.000 0.590 112 H CB 2.519 32.322 29.762 0.068 0.000 0.363 112 H HN 0.134 8.903 8.280 0.222 -0.356 0.217 113 H N -0.240 118.971 119.070 0.236 0.000 3.218 113 H HA 0.119 4.957 4.556 0.180 -0.174 0.300 113 H C -1.811 173.648 175.328 0.218 0.000 1.304 113 H CA 0.369 56.539 56.048 0.204 0.000 1.562 113 H CB 0.546 30.428 29.762 0.201 0.000 2.216 113 H HN -0.026 8.460 8.280 0.375 0.019 0.371 114 H N 6.479 125.438 119.070 -0.185 0.000 3.187 114 H HA -0.097 4.456 4.556 -0.005 0.000 0.286 114 H C -0.210 175.113 175.328 -0.009 0.000 0.944 114 H CA 1.428 57.407 56.048 -0.115 0.000 1.429 114 H CB 0.840 30.487 29.762 -0.191 0.000 1.483 114 H HN 0.250 8.936 8.280 0.082 -0.357 0.555 115 H N 3.232 122.376 119.070 0.123 0.000 2.462 115 H HA -0.188 4.554 4.556 0.311 0.000 0.292 115 H C -0.562 174.930 175.328 0.274 0.000 1.049 115 H CA 1.204 57.398 56.048 0.244 0.000 1.334 115 H CB 0.792 30.705 29.762 0.252 0.000 1.404 115 H HN 0.095 8.521 8.280 0.243 0.000 0.544 116 H N 0.000 119.114 119.070 0.074 0.000 2.539 116 H HA 0.000 4.527 4.556 -0.049 0.000 0.296 116 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 116 H CB 0.000 29.709 29.762 -0.088 0.000 1.292 116 H HN 0.000 8.272 8.280 0.041 0.032 0.496