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 2l6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGAGQTPHPQ LIWPALLKQQ GCNELLPLRT NDDWQRFCAD SKHLLQYGDK DATA SEQUENCE LVDSNFHCFV LEEDAHWHPA APLPPEGLND LIRAHCATLG HCCTSKMHLH DATA SEQUENCE SVMDAIDFLN ALEG 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 4.501 4.480 0.034 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 G N 1.442 110.267 108.800 0.041 0.000 2.732 2 G HA2 0.234 4.211 3.960 0.029 0.000 0.296 2 G HA3 0.234 4.227 3.960 0.056 0.000 0.296 2 G C -2.025 172.905 174.900 0.050 0.000 1.448 2 G CA 0.477 45.603 45.100 0.044 0.000 0.911 2 G HN 0.271 8.587 8.290 0.043 0.000 0.528 3 A N 0.383 123.231 122.820 0.047 0.000 2.535 3 A HA 0.359 4.707 4.320 0.046 0.000 0.273 3 A C -0.584 177.037 177.584 0.062 0.000 1.267 3 A CA 0.254 52.319 52.037 0.047 0.000 0.940 3 A CB 0.110 19.129 19.000 0.033 0.000 1.101 3 A HN 0.563 8.736 8.150 0.039 0.000 0.521 4 G N -2.267 106.584 108.800 0.085 0.000 2.608 4 G HA2 0.054 4.076 3.960 0.104 0.000 0.291 4 G HA3 0.054 4.084 3.960 0.117 0.000 0.291 4 G C -0.916 174.083 174.900 0.164 0.000 1.425 4 G CA 0.347 45.517 45.100 0.115 0.000 0.787 4 G HN -0.662 7.625 8.290 0.089 0.056 0.484 5 Q N -0.648 119.284 119.800 0.220 0.000 2.329 5 Q HA 0.036 4.530 4.340 0.256 0.000 0.208 5 Q C 0.285 176.595 176.000 0.517 0.000 0.934 5 Q CA -0.039 55.947 55.803 0.306 0.000 0.951 5 Q CB -0.071 28.821 28.738 0.257 0.000 1.017 5 Q HN 0.440 8.830 8.270 0.200 0.000 0.490 6 T N -1.108 113.664 114.554 0.364 0.000 2.856 6 T HA 0.059 4.542 4.350 0.221 0.000 0.306 6 T C -0.374 174.343 174.700 0.028 0.000 1.062 6 T CA -2.015 60.203 62.100 0.197 0.000 1.083 6 T CB -0.101 68.833 68.868 0.110 0.000 0.984 6 T HN -0.253 8.014 8.240 0.251 0.123 0.542 7 P HA -0.012 4.392 4.420 -0.027 0.000 0.213 7 P C -1.960 175.190 177.300 -0.250 0.000 1.169 7 P CA 1.437 64.163 63.100 -0.624 0.000 0.885 7 P CB 0.861 31.513 31.700 -1.747 0.000 0.779 8 H N -5.999 112.724 119.070 -0.579 0.000 3.085 8 H HA 0.280 4.674 4.556 -0.270 0.000 0.356 8 H C -1.685 173.396 175.328 -0.412 0.000 1.178 8 H CA -1.682 54.083 56.048 -0.472 0.000 1.214 8 H CB 3.333 32.623 29.762 -0.787 0.000 1.881 8 H HN -0.606 7.336 8.280 -0.565 0.000 0.538 9 P HA -0.032 4.269 4.420 -0.198 0.000 0.221 9 P C -0.143 176.982 177.300 -0.293 0.000 1.150 9 P CA 1.703 64.626 63.100 -0.295 0.000 0.800 9 P CB 0.649 32.195 31.700 -0.256 0.000 0.787 10 Q N -4.105 115.481 119.800 -0.356 0.000 2.389 10 Q HA -0.098 4.154 4.340 -0.148 0.000 0.204 10 Q C 0.063 175.997 176.000 -0.110 0.000 0.944 10 Q CA -0.356 55.346 55.803 -0.168 0.000 0.908 10 Q CB 0.085 28.774 28.738 -0.081 0.000 1.002 10 Q HN -0.115 7.751 8.270 -0.640 0.021 0.493 11 L N 0.686 121.727 121.223 -0.303 0.000 2.534 11 L HA -0.227 4.186 4.340 -0.152 -0.163 0.271 11 L C -0.768 175.809 176.870 -0.488 0.000 1.178 11 L CA 0.437 54.996 54.840 -0.467 0.000 0.907 11 L CB 0.438 41.910 42.059 -0.979 0.000 1.164 11 L HN -0.895 7.041 8.230 -0.397 0.056 0.482 12 I N 6.755 127.166 120.570 -0.265 0.000 2.306 12 I HA 0.189 4.245 4.170 -0.191 0.000 0.288 12 I C -0.364 175.645 176.117 -0.179 0.000 1.036 12 I CA -1.975 59.221 61.300 -0.173 0.000 1.221 12 I CB -0.753 37.245 38.000 -0.002 0.000 1.385 12 I HN 0.271 8.778 8.210 -0.096 -0.356 0.472 13 W N 9.148 130.428 121.300 -0.034 0.000 2.160 13 W HA -0.031 4.596 4.660 -0.054 0.000 0.352 13 W C -1.010 175.505 176.519 -0.006 0.000 1.288 13 W CA -0.803 56.521 57.345 -0.036 0.000 1.279 13 W CB -0.727 28.710 29.460 -0.038 0.000 1.181 13 W HN 0.118 8.212 8.180 -0.143 0.000 0.593 14 P HA 0.160 5.053 4.420 0.519 -0.162 0.274 14 P C -2.352 175.059 177.300 0.185 0.000 1.260 14 P CA -0.274 63.011 63.100 0.308 0.000 0.793 14 P CB 1.765 33.573 31.700 0.180 0.000 1.048 15 A N -3.533 119.428 122.820 0.235 0.000 2.532 15 A HA 0.663 5.050 4.320 -0.066 -0.107 0.290 15 A C -2.293 175.334 177.584 0.072 0.000 1.143 15 A CA -1.634 50.419 52.037 0.028 0.000 0.728 15 A CB 4.233 23.108 19.000 -0.209 0.000 1.317 15 A HN 0.233 8.606 8.150 0.372 0.000 0.414 16 L N -1.041 120.180 121.223 -0.004 0.000 2.471 16 L HA 0.537 5.089 4.340 0.063 -0.173 0.263 16 L C -1.494 175.396 176.870 0.032 0.000 0.985 16 L CA -0.976 53.874 54.840 0.018 0.000 0.868 16 L CB 2.690 44.724 42.059 -0.041 0.000 1.203 16 L HN 0.432 8.618 8.230 -0.074 0.000 0.429 17 L N 4.928 126.218 121.223 0.112 0.000 2.350 17 L HA 0.567 5.166 4.340 0.117 -0.189 0.275 17 L C -1.812 175.158 176.870 0.166 0.000 1.099 17 L CA -0.690 54.247 54.840 0.162 0.000 0.808 17 L CB 2.719 44.947 42.059 0.283 0.000 1.149 17 L HN 0.459 8.782 8.230 0.155 0.000 0.442 18 K N 5.266 125.770 120.400 0.175 0.000 2.752 18 K HA 0.369 4.776 4.320 0.146 0.000 0.199 18 K C -0.998 175.692 176.600 0.151 0.000 1.069 18 K CA -1.922 54.452 56.287 0.146 0.000 1.033 18 K CB 0.562 33.125 32.500 0.106 0.000 1.229 18 K HN -0.141 8.236 8.250 0.212 0.000 0.572 19 Q N 2.085 121.978 119.800 0.154 0.000 2.479 19 Q HA -0.262 4.509 4.340 0.167 -0.330 0.267 19 Q C 0.097 176.151 176.000 0.091 0.000 1.071 19 Q CA 0.977 56.863 55.803 0.137 0.000 0.935 19 Q CB 0.640 29.457 28.738 0.131 0.000 1.295 19 Q HN 0.268 8.635 8.270 0.162 0.000 0.476 20 Q N 2.145 121.983 119.800 0.064 0.000 2.337 20 Q HA -0.177 4.191 4.340 0.047 0.000 0.270 20 Q C 1.728 177.743 176.000 0.024 0.000 1.002 20 Q CA 1.604 57.428 55.803 0.035 0.000 0.888 20 Q CB 0.476 29.217 28.738 0.006 0.000 1.222 20 Q HN -0.099 8.630 8.270 0.060 -0.422 0.400 21 G N 4.492 113.305 108.800 0.022 0.000 2.530 21 G HA2 -0.444 3.526 3.960 0.016 0.000 0.247 21 G HA3 -0.444 3.520 3.960 0.007 0.000 0.247 21 G C -0.271 174.641 174.900 0.021 0.000 1.067 21 G CA 1.012 46.122 45.100 0.016 0.000 0.650 21 G HN 0.578 8.884 8.290 0.025 0.000 0.531 22 C N 0.325 119.642 119.300 0.029 0.000 2.560 22 C HA 0.015 4.486 4.460 0.019 0.000 0.334 22 C C 0.068 175.084 174.990 0.042 0.000 1.404 22 C CA -0.284 58.753 59.018 0.032 0.000 2.410 22 C CB 1.490 29.254 27.740 0.041 0.000 2.268 22 C HN -0.322 7.827 8.230 0.035 0.103 0.673 23 N N -0.989 117.734 118.700 0.038 0.000 2.266 23 N HA -0.018 4.758 4.740 0.060 0.000 0.217 23 N C -1.222 174.329 175.510 0.067 0.000 1.211 23 N CA 0.780 53.859 53.050 0.048 0.000 0.881 23 N CB 1.753 40.258 38.487 0.030 0.000 1.153 23 N HN 0.337 8.732 8.380 0.025 0.000 0.489 24 E N 2.548 122.772 120.200 0.041 0.000 2.292 24 E HA -0.193 4.120 4.350 -0.060 0.000 0.265 24 E C 0.005 176.730 176.600 0.208 0.000 1.093 24 E CA 0.397 56.827 56.400 0.049 0.000 0.922 24 E CB -0.014 29.675 29.700 -0.018 0.000 1.001 24 E HN -0.374 8.001 8.360 0.026 0.000 0.444 25 L N 5.782 127.230 121.223 0.375 0.000 2.490 25 L HA -0.034 4.559 4.340 0.168 -0.152 0.274 25 L C 0.037 177.051 176.870 0.240 0.000 1.201 25 L CA 0.319 55.300 54.840 0.236 0.000 0.869 25 L CB -0.246 41.843 42.059 0.050 0.000 1.123 25 L HN -0.016 8.570 8.230 0.593 0.000 0.484 26 L N 5.992 127.323 121.223 0.180 0.000 2.353 26 L HA 0.543 4.990 4.340 0.178 0.000 0.269 26 L C -2.112 174.853 176.870 0.157 0.000 1.085 26 L CA -4.218 50.736 54.840 0.191 0.000 0.938 26 L CB -0.508 41.709 42.059 0.264 0.000 1.312 26 L HN 0.754 9.084 8.230 0.166 0.000 0.429 27 P HA 0.147 4.746 4.420 0.075 -0.133 0.268 27 P C -1.015 176.364 177.300 0.132 0.000 1.205 27 P CA -0.659 62.488 63.100 0.079 0.000 0.771 27 P CB 0.596 32.305 31.700 0.014 0.000 0.858 28 L N 2.344 123.671 121.223 0.172 0.000 2.471 28 L HA 0.321 4.743 4.340 0.137 0.000 0.263 28 L C -0.044 176.927 176.870 0.169 0.000 0.985 28 L CA -0.951 54.010 54.840 0.202 0.000 0.868 28 L CB 1.038 43.337 42.059 0.400 0.000 1.203 28 L HN 0.145 8.479 8.230 0.174 0.000 0.429 29 R N 4.083 124.620 120.500 0.062 0.000 2.105 29 R HA -0.213 4.178 4.340 0.085 0.000 0.239 29 R C 0.165 176.476 176.300 0.020 0.000 1.135 29 R CA 3.246 59.374 56.100 0.047 0.000 0.967 29 R CB 0.486 30.788 30.300 0.004 0.000 0.861 29 R HN 0.488 9.061 8.270 0.032 -0.284 0.442 30 T N -6.300 108.135 114.554 -0.198 0.000 2.661 30 T HA 0.094 4.168 4.350 -0.459 0.000 0.305 30 T C -0.843 173.054 174.700 -1.339 0.000 1.441 30 T CA -2.092 59.662 62.100 -0.576 0.000 0.999 30 T CB 0.956 69.639 68.868 -0.308 0.000 1.650 30 T HN -0.954 7.130 8.240 -0.221 0.023 0.489 31 N N 0.571 118.228 118.700 -1.738 0.000 2.272 31 N HA -0.282 3.278 4.740 -1.968 0.000 0.185 31 N C 1.218 176.427 175.510 -0.501 0.000 1.014 31 N CA 3.117 55.394 53.050 -1.289 0.000 0.870 31 N CB -0.003 38.164 38.487 -0.533 0.000 0.975 31 N HN 0.341 7.847 8.380 -1.456 0.000 0.433 32 D N -2.059 118.126 120.400 -0.358 0.000 2.117 32 D HA -0.315 4.263 4.640 -0.102 0.000 0.197 32 D C 2.188 178.416 176.300 -0.119 0.000 0.987 32 D CA 3.582 57.483 54.000 -0.166 0.000 0.829 32 D CB -0.776 39.947 40.800 -0.128 0.000 0.961 32 D HN 0.351 8.447 8.370 -0.410 0.027 0.460 33 D N -0.679 119.623 120.400 -0.164 0.000 2.178 33 D HA -0.177 4.444 4.640 -0.032 0.000 0.202 33 D C 1.569 177.912 176.300 0.071 0.000 0.974 33 D CA 2.750 56.720 54.000 -0.050 0.000 0.841 33 D CB -0.038 40.738 40.800 -0.040 0.000 0.953 33 D HN -0.382 7.697 8.370 -0.290 0.117 0.478 34 W N -0.360 120.837 121.300 -0.172 0.000 2.409 34 W HA -0.232 4.520 4.660 0.153 0.000 0.299 34 W C 2.020 178.584 176.519 0.075 0.000 1.203 34 W CA 2.295 59.646 57.345 0.010 0.000 1.298 34 W CB 0.713 30.168 29.460 -0.008 0.000 1.127 34 W HN -0.833 7.174 8.180 -0.099 0.114 0.528 35 Q N 0.065 119.941 119.800 0.127 0.000 2.124 35 Q HA -0.290 4.086 4.340 0.060 0.000 0.202 35 Q C 2.575 178.577 176.000 0.003 0.000 0.977 35 Q CA 3.242 59.080 55.803 0.059 0.000 0.850 35 Q CB -0.461 28.316 28.738 0.065 0.000 0.901 35 Q HN -0.235 8.033 8.270 0.123 0.076 0.429 36 R N -1.958 118.539 120.500 -0.004 0.000 2.241 36 R HA -0.298 4.024 4.340 -0.031 0.000 0.224 36 R C 2.386 178.658 176.300 -0.046 0.000 1.101 36 R CA 2.684 58.768 56.100 -0.027 0.000 0.995 36 R CB -0.382 29.896 30.300 -0.036 0.000 0.870 36 R HN 0.174 8.334 8.270 0.001 0.111 0.463 37 F N 1.338 121.178 119.950 -0.183 0.000 2.000 37 F HA -0.286 4.148 4.527 -0.154 0.000 0.295 37 F C 1.008 176.696 175.800 -0.185 0.000 1.159 37 F CA 3.015 60.878 58.000 -0.228 0.000 1.171 37 F CB 0.587 39.329 39.000 -0.431 0.000 0.971 37 F HN -0.454 7.705 8.300 0.042 0.167 0.479 38 C N -3.432 115.943 119.300 0.125 0.000 2.419 38 C HA -0.319 4.359 4.460 0.146 -0.130 0.283 38 C C 1.433 176.443 174.990 0.034 0.000 1.373 38 C CA 0.954 60.019 59.018 0.079 0.000 1.781 38 C CB 0.198 27.945 27.740 0.012 0.000 1.886 38 C HN -0.447 7.780 8.230 -0.006 0.000 0.520 39 A N -0.294 122.531 122.820 0.008 0.000 2.019 39 A HA -0.206 4.116 4.320 0.003 0.000 0.219 39 A C 0.770 178.341 177.584 -0.021 0.000 1.164 39 A CA 2.406 54.439 52.037 -0.006 0.000 0.644 39 A CB -0.008 18.983 19.000 -0.015 0.000 0.805 39 A HN -0.077 8.036 8.150 0.004 0.040 0.449 40 D N -4.677 115.697 120.400 -0.045 0.000 2.480 40 D HA 0.175 4.784 4.640 -0.051 0.000 0.243 40 D C -0.690 175.561 176.300 -0.081 0.000 1.120 40 D CA 0.573 54.529 54.000 -0.074 0.000 0.835 40 D CB 2.514 43.246 40.800 -0.113 0.000 1.204 40 D HN -0.258 7.931 8.370 -0.051 0.150 0.513 41 S N -0.496 115.166 115.700 -0.064 0.000 2.382 41 S HA 0.120 4.608 4.470 0.029 0.000 0.228 41 S C -0.753 173.928 174.600 0.135 0.000 0.996 41 S CA 0.200 58.402 58.200 0.002 0.000 1.094 41 S CB 1.346 64.496 63.200 -0.084 0.000 1.209 41 S HN -0.166 8.113 8.310 -0.052 0.000 0.420 42 K N 5.821 126.288 120.400 0.112 0.000 2.715 42 K HA -0.005 4.404 4.320 0.147 0.000 0.248 42 K C -0.952 175.734 176.600 0.142 0.000 1.276 42 K CA 0.247 56.604 56.287 0.116 0.000 1.209 42 K CB -0.919 31.609 32.500 0.046 0.000 1.509 42 K HN 0.374 8.662 8.250 0.063 0.000 0.261 43 H N -0.343 118.807 119.070 0.133 0.000 3.038 43 H HA 0.216 4.809 4.556 0.061 0.000 0.289 43 H C -0.998 174.424 175.328 0.157 0.000 1.510 43 H CA -1.255 54.855 56.048 0.104 0.000 1.227 43 H CB 1.846 31.648 29.762 0.067 0.000 1.880 43 H HN -0.392 8.042 8.280 0.379 0.074 0.594 44 L N -3.129 118.259 121.223 0.275 0.000 7.603 44 L HA -0.341 4.019 4.340 0.034 0.000 0.092 44 L C -1.284 175.620 176.870 0.056 0.000 1.252 44 L CA 1.773 56.685 54.840 0.120 0.000 1.482 44 L CB -0.320 41.851 42.059 0.186 0.000 2.830 44 L HN 0.101 8.522 8.230 0.318 0.000 1.159 45 L N -5.436 115.787 121.223 -0.001 0.000 2.719 45 L HA -0.368 4.216 4.340 -0.007 -0.248 0.708 45 L C -1.145 175.650 176.870 -0.125 0.000 1.102 45 L CA -0.190 54.621 54.840 -0.047 0.000 1.378 45 L CB -1.893 40.110 42.059 -0.094 0.000 2.051 45 L HN 0.200 8.454 8.230 0.040 0.000 0.945 46 Q N -1.023 118.686 119.800 -0.152 0.000 2.260 46 Q HA 0.152 4.154 4.340 -0.563 0.000 0.242 46 Q C -0.033 175.792 176.000 -0.291 0.000 0.932 46 Q CA -1.278 54.329 55.803 -0.327 0.000 0.891 46 Q CB 1.508 30.123 28.738 -0.205 0.000 1.222 46 Q HN -0.561 8.107 8.270 -0.061 -0.435 0.453 47 Y N 1.679 121.911 120.300 -0.115 0.000 2.644 47 Y HA -0.227 4.206 4.550 -0.258 -0.038 0.354 47 Y C 1.072 176.903 175.900 -0.116 0.000 1.166 47 Y CA -0.461 57.541 58.100 -0.164 0.000 1.591 47 Y CB -2.420 35.954 38.460 -0.143 0.000 1.346 47 Y HN 0.271 7.861 8.280 -1.150 0.000 0.497 48 G N 4.653 113.439 108.800 -0.023 0.000 2.902 48 G HA2 -0.243 3.735 3.960 0.029 0.000 0.215 48 G HA3 -0.243 3.723 3.960 0.009 0.000 0.215 48 G C -0.241 174.691 174.900 0.053 0.000 0.976 48 G CA 0.004 45.111 45.100 0.011 0.000 0.794 48 G HN -0.069 8.157 8.290 -0.107 0.000 0.557 49 D N 1.547 121.981 120.400 0.056 0.000 2.371 49 D HA -0.137 4.662 4.640 0.137 -0.078 0.221 49 D C -0.796 175.721 176.300 0.361 0.000 0.986 49 D CA 1.191 55.310 54.000 0.197 0.000 0.899 49 D CB 0.575 41.520 40.800 0.242 0.000 0.902 49 D HN -0.083 8.257 8.370 -0.049 0.000 0.530 50 K N -3.485 117.173 120.400 0.429 0.000 7.008 50 K HA -0.398 4.479 4.320 0.542 -0.232 0.643 50 K C -1.689 175.148 176.600 0.395 0.000 2.544 50 K CA 1.098 57.656 56.287 0.450 0.000 1.902 50 K CB -0.262 32.369 32.500 0.218 0.000 1.909 50 K HN -0.344 8.003 8.250 0.318 0.093 0.285 51 L N 3.169 124.543 121.223 0.251 0.000 2.333 51 L HA 0.643 5.102 4.340 -0.082 -0.168 0.269 51 L C -1.172 175.732 176.870 0.056 0.000 1.010 51 L CA -1.564 53.222 54.840 -0.090 0.000 0.818 51 L CB 4.204 45.849 42.059 -0.690 0.000 1.306 51 L HN -0.013 8.372 8.230 0.435 0.107 0.430 52 V N -0.482 119.413 119.914 -0.032 0.000 2.789 52 V HA 0.761 5.113 4.120 -0.020 -0.244 0.311 52 V C -1.546 174.489 176.094 -0.098 0.000 1.073 52 V CA -2.131 60.128 62.300 -0.068 0.000 0.921 52 V CB 4.209 35.926 31.823 -0.175 0.000 1.009 52 V HN -0.004 8.133 8.190 -0.088 0.000 0.426 53 D N 3.784 124.153 120.400 -0.052 0.000 2.442 53 D HA 0.595 5.269 4.640 -0.152 -0.126 0.254 53 D C 1.182 177.425 176.300 -0.095 0.000 1.069 53 D CA -2.392 51.558 54.000 -0.084 0.000 1.017 53 D CB 2.052 42.850 40.800 -0.002 0.000 1.172 53 D HN -0.278 8.089 8.370 -0.005 0.000 0.561 54 S N -1.237 114.442 115.700 -0.034 0.000 2.469 54 S HA -0.253 4.226 4.470 0.016 0.000 0.238 54 S C 0.516 175.188 174.600 0.121 0.000 0.998 54 S CA 3.123 61.344 58.200 0.036 0.000 0.957 54 S CB -0.049 63.190 63.200 0.066 0.000 0.764 54 S HN 0.104 8.390 8.310 -0.040 0.000 0.514 55 N N -1.293 117.430 118.700 0.038 0.000 2.268 55 N HA 0.069 4.829 4.740 0.033 0.000 0.204 55 N C -0.152 175.252 175.510 -0.176 0.000 1.124 55 N CA -0.696 52.308 53.050 -0.076 0.000 0.838 55 N CB 0.713 39.102 38.487 -0.164 0.000 0.994 55 N HN -0.674 7.872 8.380 0.004 -0.164 0.489 56 F N -5.691 114.065 119.950 -0.324 0.000 3.034 56 F HA -0.433 3.992 4.527 -0.170 0.000 0.286 56 F C -1.794 173.802 175.800 -0.339 0.000 0.804 56 F CA 1.326 59.165 58.000 -0.268 0.000 1.161 56 F CB -3.593 35.283 39.000 -0.206 0.000 1.317 56 F HN -0.213 7.923 8.300 -0.023 0.149 0.453 57 H N -1.120 117.911 119.070 -0.065 0.000 2.944 57 H HA -0.026 4.341 4.556 -0.315 0.000 0.278 57 H C 0.237 175.214 175.328 -0.585 0.000 1.083 57 H CA -0.015 55.820 56.048 -0.356 0.000 1.479 57 H CB 0.038 29.584 29.762 -0.361 0.000 1.486 57 H HN 0.048 8.495 8.280 -0.293 -0.342 0.493 58 C N 2.778 121.829 119.300 -0.414 0.000 2.657 58 C HA 0.232 4.732 4.460 -0.235 -0.181 0.404 58 C C -0.585 173.912 174.990 -0.822 0.000 1.291 58 C CA 1.205 59.990 59.018 -0.388 0.000 2.218 58 C CB 0.446 28.087 27.740 -0.165 0.000 2.687 58 C HN 0.406 8.454 8.230 -0.304 0.000 0.634 59 F N 0.066 120.043 119.950 0.045 0.000 2.626 59 F HA 0.661 5.464 4.527 0.081 -0.227 0.311 59 F C -0.761 175.239 175.800 0.334 0.000 1.088 59 F CA -1.258 56.826 58.000 0.139 0.000 0.949 59 F CB 4.216 43.265 39.000 0.082 0.000 1.322 59 F HN 0.629 8.976 8.300 0.079 0.000 0.461 60 V N -1.003 119.220 119.914 0.515 0.000 2.823 60 V HA 0.270 4.638 4.120 0.414 0.000 0.312 60 V C -2.051 174.037 176.094 -0.010 0.000 1.072 60 V CA -1.652 60.831 62.300 0.304 0.000 0.937 60 V CB 4.132 36.040 31.823 0.142 0.000 1.013 60 V HN 0.229 8.714 8.190 0.492 0.000 0.430 61 L N 4.426 125.246 121.223 -0.671 0.000 2.350 61 L HA 0.488 4.136 4.340 -1.402 -0.149 0.275 61 L C -0.582 176.078 176.870 -0.350 0.000 1.099 61 L CA -0.709 53.476 54.840 -1.092 0.000 0.808 61 L CB 1.424 42.655 42.059 -1.381 0.000 1.149 61 L HN 0.432 8.392 8.230 -0.451 0.000 0.442 62 E N 3.374 123.401 120.200 -0.288 0.000 2.299 62 E HA 0.265 4.476 4.350 -0.231 0.000 0.260 62 E C -0.170 176.037 176.600 -0.654 0.000 0.944 62 E CA -1.487 54.723 56.400 -0.317 0.000 0.815 62 E CB 2.470 32.002 29.700 -0.280 0.000 1.252 62 E HN 0.308 8.462 8.360 -0.343 0.000 0.418 63 E N -1.101 118.443 120.200 -1.092 0.000 2.409 63 E HA -0.268 2.497 4.350 -2.641 0.000 0.198 63 E C -0.239 175.926 176.600 -0.725 0.000 1.024 63 E CA 2.116 57.609 56.400 -1.513 0.000 0.861 63 E CB -0.451 28.537 29.700 -1.187 0.000 0.788 63 E HN 0.476 8.370 8.360 -0.776 0.000 0.521 64 D N -1.465 118.551 120.400 -0.641 0.000 2.323 64 D HA -0.070 4.348 4.640 -0.370 0.000 0.239 64 D C -0.515 175.523 176.300 -0.437 0.000 1.129 64 D CA -0.709 52.952 54.000 -0.565 0.000 0.865 64 D CB -0.464 39.855 40.800 -0.802 0.000 0.913 64 D HN -0.297 7.592 8.370 -0.709 0.056 0.517 65 A N -3.202 119.433 122.820 -0.308 0.000 2.748 65 A HA -0.357 3.927 4.320 -0.060 0.000 0.297 65 A C -1.881 175.738 177.584 0.059 0.000 1.508 65 A CA 1.379 53.369 52.037 -0.077 0.000 0.799 65 A CB -2.495 16.515 19.000 0.015 0.000 1.011 65 A HN -0.577 7.207 8.150 -0.402 0.125 0.500 66 H N -7.129 111.943 119.070 0.002 0.000 2.864 66 H HA 0.380 5.069 4.556 0.221 0.000 0.354 66 H C -1.970 173.358 175.328 -0.001 0.000 1.208 66 H CA -2.843 53.271 56.048 0.110 0.000 1.191 66 H CB 1.793 31.645 29.762 0.149 0.000 1.889 66 H HN -1.007 7.079 8.280 -0.277 0.028 0.574 67 W N -2.449 119.016 121.300 0.276 0.000 2.475 67 W HA 0.374 5.341 4.660 0.229 -0.170 0.317 67 W C -0.415 176.126 176.519 0.037 0.000 1.046 67 W CA -1.258 56.165 57.345 0.130 0.000 1.215 67 W CB 1.372 30.760 29.460 -0.120 0.000 1.335 67 W HN 0.132 8.631 8.180 0.533 0.000 0.471 68 H N 3.831 123.012 119.070 0.186 0.000 2.472 68 H HA 0.358 4.902 4.556 -0.020 0.000 0.335 68 H C -1.737 173.677 175.328 0.142 0.000 1.136 68 H CA -1.169 54.925 56.048 0.076 0.000 1.264 68 H CB 3.065 32.869 29.762 0.070 0.000 1.486 68 H HN 0.668 9.202 8.280 0.423 0.000 0.517 69 P HA -0.007 4.293 4.420 -0.201 0.000 0.276 69 P C -1.284 175.983 177.300 -0.056 0.000 1.264 69 P CA -0.161 62.901 63.100 -0.063 0.000 0.769 69 P CB 0.150 31.804 31.700 -0.076 0.000 0.840 70 A N 6.019 128.753 122.820 -0.143 0.000 3.219 70 A HA 0.147 4.464 4.320 -0.005 0.000 0.314 70 A C -1.713 175.805 177.584 -0.109 0.000 1.081 70 A CA -1.115 50.886 52.037 -0.060 0.000 0.995 70 A CB -0.746 18.264 19.000 0.017 0.000 1.067 70 A HN 0.013 7.852 8.150 -0.364 0.093 0.533 71 A N -0.483 122.272 122.820 -0.108 0.000 2.490 71 A HA -0.154 4.133 4.320 -0.054 0.000 0.684 71 A C -2.719 174.811 177.584 -0.090 0.000 0.174 71 A CA -0.675 51.317 52.037 -0.074 0.000 0.057 71 A CB -1.651 17.327 19.000 -0.036 0.000 3.963 71 A HN -0.513 7.511 8.150 -0.103 0.064 0.547 72 P HA 0.530 5.103 4.420 -0.011 -0.160 0.274 72 P C -1.324 175.977 177.300 0.001 0.000 1.256 72 P CA -0.772 62.328 63.100 0.000 0.000 0.795 72 P CB 0.911 32.627 31.700 0.026 0.000 1.038 73 L N 0.039 121.294 121.223 0.053 0.000 2.381 73 L HA 0.453 4.823 4.340 0.050 0.000 0.268 73 L C -2.202 174.764 176.870 0.160 0.000 0.997 73 L CA -3.533 51.370 54.840 0.104 0.000 0.818 73 L CB 2.149 44.270 42.059 0.103 0.000 1.310 73 L HN -0.111 8.165 8.230 0.076 0.000 0.416 74 P HA 0.345 4.756 4.420 -0.015 0.000 0.273 74 P C -0.899 176.472 177.300 0.119 0.000 1.250 74 P CA -1.643 61.489 63.100 0.054 0.000 0.793 74 P CB -0.782 30.936 31.700 0.030 0.000 1.011 75 P HA -0.241 4.102 4.420 -0.128 0.000 0.218 75 P C 0.879 178.262 177.300 0.139 0.000 1.148 75 P CA 2.365 65.446 63.100 -0.031 0.000 0.822 75 P CB 0.003 31.612 31.700 -0.152 0.000 0.784 76 E N -4.583 115.670 120.200 0.089 0.000 2.371 76 E HA -0.160 4.240 4.350 0.083 0.000 0.194 76 E C 1.899 178.554 176.600 0.091 0.000 1.012 76 E CA 1.543 57.993 56.400 0.082 0.000 0.860 76 E CB -1.307 28.422 29.700 0.048 0.000 0.811 76 E HN 0.403 8.770 8.360 0.053 0.025 0.502 77 G N -0.188 108.683 108.800 0.118 0.000 2.511 77 G HA2 -0.152 3.836 3.960 0.047 0.000 0.217 77 G HA3 -0.152 3.854 3.960 0.077 0.000 0.217 77 G C 0.762 175.671 174.900 0.016 0.000 1.133 77 G CA 1.264 46.406 45.100 0.071 0.000 0.792 77 G HN 0.020 8.223 8.290 0.157 0.181 0.539 78 L N 1.885 123.121 121.223 0.021 0.000 2.017 78 L HA -0.323 3.882 4.340 -0.225 0.000 0.208 78 L C 0.883 177.727 176.870 -0.042 0.000 1.073 78 L CA 2.617 57.386 54.840 -0.118 0.000 0.745 78 L CB -0.292 41.666 42.059 -0.169 0.000 0.894 78 L HN -0.735 7.591 8.230 0.200 0.024 0.432 79 N N -1.493 117.219 118.700 0.020 0.000 2.137 79 N HA -0.468 4.247 4.740 -0.041 0.000 0.190 79 N C 1.836 177.345 175.510 -0.002 0.000 1.017 79 N CA 3.739 56.793 53.050 0.007 0.000 0.859 79 N CB -0.309 38.215 38.487 0.062 0.000 1.002 79 N HN -0.312 8.048 8.380 0.072 0.062 0.428 80 D N -0.367 120.041 120.400 0.014 0.000 2.178 80 D HA -0.240 4.417 4.640 0.029 0.000 0.201 80 D C 2.123 178.429 176.300 0.010 0.000 0.980 80 D CA 2.978 56.989 54.000 0.018 0.000 0.842 80 D CB 0.161 40.975 40.800 0.022 0.000 0.948 80 D HN -0.331 7.964 8.370 0.025 0.090 0.472 81 L N -0.710 120.508 121.223 -0.009 0.000 1.973 81 L HA -0.265 4.085 4.340 0.017 0.000 0.208 81 L C 2.208 179.078 176.870 0.001 0.000 1.073 81 L CA 3.015 57.852 54.840 -0.005 0.000 0.746 81 L CB 0.043 42.081 42.059 -0.034 0.000 0.891 81 L HN -0.667 7.420 8.230 -0.025 0.127 0.433 82 I N -1.656 118.890 120.570 -0.039 0.000 2.454 82 I HA -0.518 3.641 4.170 -0.018 0.000 0.254 82 I C 1.956 178.048 176.117 -0.041 0.000 1.156 82 I CA 2.636 63.902 61.300 -0.058 0.000 1.433 82 I CB -1.574 36.348 38.000 -0.130 0.000 1.082 82 I HN -0.293 7.883 8.210 -0.058 0.000 0.432 83 R N -0.813 119.665 120.500 -0.037 0.000 2.140 83 R HA -0.513 3.850 4.340 0.038 0.000 0.250 83 R C 2.471 178.813 176.300 0.070 0.000 1.150 83 R CA 3.789 59.906 56.100 0.028 0.000 0.966 83 R CB -0.648 29.679 30.300 0.045 0.000 0.869 83 R HN 0.481 8.605 8.270 -0.043 0.120 0.445 84 A N -1.418 121.445 122.820 0.070 0.000 1.835 84 A HA -0.280 4.082 4.320 0.070 0.000 0.215 84 A C 1.155 178.808 177.584 0.116 0.000 1.199 84 A CA 3.281 55.367 52.037 0.083 0.000 0.615 84 A CB -0.830 18.215 19.000 0.075 0.000 0.838 84 A HN 0.172 8.234 8.150 0.055 0.121 0.444 85 H N -0.271 118.812 119.070 0.022 0.000 2.352 85 H HA -0.350 4.261 4.556 0.019 -0.043 0.299 85 H C 2.414 177.768 175.328 0.042 0.000 1.097 85 H CA 3.521 59.580 56.048 0.018 0.000 1.311 85 H CB 0.152 29.911 29.762 -0.005 0.000 1.377 85 H HN -0.389 8.013 8.280 0.204 0.000 0.504 86 C N -1.721 117.740 119.300 0.268 0.000 2.462 86 C HA -0.423 4.252 4.460 0.359 0.000 0.278 86 C C 1.110 176.225 174.990 0.209 0.000 1.253 86 C CA 5.272 64.465 59.018 0.291 0.000 1.713 86 C CB -0.750 27.176 27.740 0.309 0.000 2.049 86 C HN 0.446 8.790 8.230 0.212 0.013 0.477 87 A N -1.195 121.715 122.820 0.150 0.000 1.969 87 A HA -0.180 4.210 4.320 0.117 0.000 0.218 87 A C 1.687 179.311 177.584 0.067 0.000 1.169 87 A CA 2.750 54.851 52.037 0.107 0.000 0.635 87 A CB -0.696 18.356 19.000 0.088 0.000 0.810 87 A HN -0.036 8.198 8.150 0.141 0.000 0.445 88 T N -1.862 112.719 114.554 0.045 0.000 2.951 88 T HA -0.211 4.146 4.350 0.012 0.000 0.268 88 T C 1.004 175.699 174.700 -0.008 0.000 1.073 88 T CA 2.658 64.761 62.100 0.005 0.000 1.134 88 T CB 0.237 69.093 68.868 -0.021 0.000 0.884 88 T HN -0.097 8.163 8.240 0.056 0.013 0.479 89 L N -1.698 119.529 121.223 0.006 0.000 2.121 89 L HA 0.096 4.429 4.340 -0.012 0.000 0.200 89 L C 1.143 178.047 176.870 0.057 0.000 1.077 89 L CA 0.824 55.678 54.840 0.023 0.000 0.766 89 L CB 1.117 43.205 42.059 0.048 0.000 0.931 89 L HN -0.756 7.378 8.230 0.032 0.115 0.452 90 G N -5.988 102.868 108.800 0.093 0.000 2.834 90 G HA2 -0.162 3.816 3.960 0.030 0.000 0.217 90 G HA3 -0.162 3.792 3.960 -0.010 0.000 0.217 90 G C -0.949 173.948 174.900 -0.004 0.000 0.974 90 G CA -0.431 44.689 45.100 0.033 0.000 0.826 90 G HN -0.077 8.298 8.290 0.141 0.000 0.584 91 H N -0.047 119.111 119.070 0.147 0.000 2.483 91 H HA 0.403 5.069 4.556 0.184 0.000 0.338 91 H C -1.844 173.633 175.328 0.249 0.000 1.152 91 H CA 0.962 57.145 56.048 0.225 0.000 1.264 91 H CB 2.694 32.663 29.762 0.344 0.000 1.510 91 H HN 0.071 8.437 8.280 0.310 0.100 0.530 92 C N 2.688 122.161 119.300 0.287 0.000 3.309 92 C HA 0.079 4.709 4.460 0.283 0.000 0.335 92 C C -0.551 174.397 174.990 -0.070 0.000 1.018 92 C CA -1.839 57.264 59.018 0.142 0.000 1.326 92 C CB 0.051 27.831 27.740 0.066 0.000 1.752 92 C HN 0.192 8.562 8.230 0.234 0.000 0.567 93 C N 5.693 124.824 119.300 -0.282 0.000 0.168 93 C HA -0.292 3.979 4.460 -0.315 0.000 0.017 93 C C -1.563 173.348 174.990 -0.132 0.000 0.171 93 C CA 0.965 59.742 59.018 -0.402 0.000 0.499 93 C CB -0.098 27.228 27.740 -0.690 0.000 3.212 93 C HN 0.350 8.552 8.230 -0.046 0.000 1.118 94 T N 3.557 118.015 114.554 -0.160 0.000 3.560 94 T HA 0.057 4.379 4.350 -0.047 0.000 0.256 94 T C -0.728 173.914 174.700 -0.096 0.000 0.734 94 T CA 0.435 62.485 62.100 -0.084 0.000 1.407 94 T CB -1.019 67.833 68.868 -0.026 0.000 0.933 94 T HN 0.218 8.325 8.240 -0.222 0.000 0.561 95 S N 3.951 119.604 115.700 -0.078 0.000 3.294 95 S HA -0.342 4.099 4.470 -0.048 0.000 0.853 95 S C -1.431 173.133 174.600 -0.060 0.000 1.111 95 S CA 0.615 58.780 58.200 -0.058 0.000 1.104 95 S CB 0.534 63.711 63.200 -0.039 0.000 0.765 95 S HN 0.120 8.384 8.310 -0.077 0.000 0.265 96 K N 0.051 120.431 120.400 -0.033 0.000 0.841 96 K HA -0.225 4.095 4.320 0.001 0.000 0.809 96 K C 0.307 176.899 176.600 -0.014 0.000 2.059 96 K CA 1.163 57.445 56.287 -0.008 0.000 1.442 96 K CB 0.276 32.786 32.500 0.018 0.000 2.678 96 K HN -0.092 8.141 8.250 -0.029 0.000 0.259 97 M N -0.967 118.645 119.600 0.021 0.000 3.709 97 M HA 0.029 4.515 4.480 0.010 0.000 0.197 97 M C -0.214 176.147 176.300 0.101 0.000 1.511 97 M CA 0.952 56.273 55.300 0.036 0.000 1.688 97 M CB -2.138 30.485 32.600 0.038 0.000 1.109 97 M HN 0.292 8.604 8.290 0.036 0.000 0.561 98 H N -0.045 119.006 119.070 -0.032 0.000 4.702 98 H HA -0.481 4.010 4.556 -0.109 0.000 0.069 98 H C -1.269 173.996 175.328 -0.104 0.000 0.593 98 H CA 3.022 59.029 56.048 -0.067 0.000 1.050 98 H CB -0.365 29.390 29.762 -0.012 0.000 0.788 98 H HN 0.483 8.661 8.280 -0.042 0.077 0.820 99 L N -2.676 118.623 121.223 0.126 0.000 2.493 99 L HA 0.199 4.569 4.340 0.050 0.000 0.265 99 L C -0.932 176.026 176.870 0.148 0.000 0.954 99 L CA -1.655 53.238 54.840 0.088 0.000 0.844 99 L CB 2.605 44.704 42.059 0.067 0.000 1.302 99 L HN -0.312 7.969 8.230 0.157 0.042 0.405 100 H N 3.404 122.501 119.070 0.045 0.000 2.321 100 H HA -0.166 4.416 4.556 0.044 0.000 0.300 100 H C -0.405 174.991 175.328 0.114 0.000 1.087 100 H CA 2.876 58.958 56.048 0.056 0.000 1.319 100 H CB 0.831 30.613 29.762 0.034 0.000 1.379 100 H HN 0.498 8.909 8.280 0.219 0.000 0.501 101 S N -7.227 108.648 115.700 0.292 0.000 2.703 101 S HA 0.138 4.874 4.470 0.443 0.000 0.273 101 S C -0.362 174.351 174.600 0.189 0.000 1.178 101 S CA -0.629 57.761 58.200 0.317 0.000 0.838 101 S CB 2.323 65.737 63.200 0.356 0.000 1.178 101 S HN -0.820 7.651 8.310 0.269 0.000 0.494 102 V N 2.700 122.692 119.914 0.130 0.000 2.407 102 V HA -0.381 3.725 4.120 -0.023 0.000 0.248 102 V C 1.249 177.382 176.094 0.065 0.000 1.055 102 V CA 4.432 66.745 62.300 0.021 0.000 1.049 102 V CB 0.048 31.840 31.823 -0.052 0.000 0.662 102 V HN 0.676 8.997 8.190 0.217 0.000 0.455 103 M N 0.560 120.219 119.600 0.099 0.000 2.073 103 M HA -0.544 3.982 4.480 0.076 0.000 0.258 103 M C 1.498 177.846 176.300 0.079 0.000 1.070 103 M CA 4.135 59.487 55.300 0.086 0.000 1.103 103 M CB -0.305 32.348 32.600 0.087 0.000 1.321 103 M HN 0.010 8.378 8.290 0.129 0.000 0.405 104 D N -1.566 118.890 120.400 0.094 0.000 2.144 104 D HA -0.328 4.353 4.640 0.068 0.000 0.200 104 D C 1.917 178.285 176.300 0.113 0.000 0.978 104 D CA 4.341 58.394 54.000 0.088 0.000 0.833 104 D CB -0.783 40.073 40.800 0.095 0.000 0.961 104 D HN -0.162 8.281 8.370 0.120 0.000 0.470 105 A N 0.106 122.987 122.820 0.103 0.000 1.877 105 A HA -0.398 4.039 4.320 0.194 0.000 0.216 105 A C 1.303 178.934 177.584 0.079 0.000 1.186 105 A CA 3.459 55.560 52.037 0.108 0.000 0.620 105 A CB -0.456 18.563 19.000 0.032 0.000 0.822 105 A HN -0.351 7.745 8.150 0.090 0.108 0.443 106 I N -3.821 116.779 120.570 0.051 0.000 2.493 106 I HA -0.439 3.732 4.170 0.002 0.000 0.254 106 I C 1.861 178.004 176.117 0.042 0.000 1.160 106 I CA 2.796 64.115 61.300 0.032 0.000 1.445 106 I CB -1.720 36.307 38.000 0.045 0.000 1.086 106 I HN -0.066 8.177 8.210 0.055 0.000 0.433 107 D N 0.411 120.855 120.400 0.073 0.000 2.097 107 D HA -0.275 4.398 4.640 0.055 0.000 0.197 107 D C 2.055 178.429 176.300 0.124 0.000 0.984 107 D CA 3.232 57.280 54.000 0.081 0.000 0.826 107 D CB 0.306 41.153 40.800 0.079 0.000 0.973 107 D HN -0.595 7.702 8.370 0.084 0.124 0.460 108 F N 1.434 121.369 119.950 -0.026 0.000 2.010 108 F HA -0.347 4.163 4.527 -0.029 0.000 0.296 108 F C 2.211 177.971 175.800 -0.067 0.000 1.146 108 F CA 2.565 60.539 58.000 -0.042 0.000 1.181 108 F CB -0.091 38.883 39.000 -0.042 0.000 0.965 108 F HN -0.098 8.354 8.300 0.254 0.000 0.480 109 L N -2.707 118.340 121.223 -0.294 0.000 2.137 109 L HA -0.470 3.483 4.340 -0.646 0.000 0.213 109 L C 2.133 178.872 176.870 -0.218 0.000 1.085 109 L CA 3.720 58.317 54.840 -0.405 0.000 0.760 109 L CB -0.981 40.877 42.059 -0.334 0.000 0.893 109 L HN 0.133 8.296 8.230 -0.111 0.000 0.434 110 N N -0.862 117.770 118.700 -0.112 0.000 2.120 110 N HA -0.318 4.391 4.740 -0.052 0.000 0.188 110 N C 1.229 176.699 175.510 -0.065 0.000 1.024 110 N CA 2.497 55.511 53.050 -0.060 0.000 0.852 110 N CB 0.032 38.507 38.487 -0.020 0.000 1.003 110 N HN -0.575 7.734 8.380 -0.077 0.025 0.424 111 A N -2.700 120.079 122.820 -0.068 0.000 2.208 111 A HA -0.068 4.243 4.320 -0.016 0.000 0.209 111 A C 0.322 177.857 177.584 -0.083 0.000 1.161 111 A CA 0.935 52.950 52.037 -0.036 0.000 0.782 111 A CB -0.066 18.952 19.000 0.030 0.000 0.816 111 A HN -0.192 7.819 8.150 -0.071 0.097 0.477 112 L N -1.564 119.530 121.223 -0.215 0.000 2.130 112 L HA 0.067 4.276 4.340 -0.219 0.000 0.200 112 L C 0.703 177.498 176.870 -0.125 0.000 1.075 112 L CA 1.476 56.146 54.840 -0.284 0.000 0.768 112 L CB 0.686 42.336 42.059 -0.682 0.000 0.933 112 L HN -0.782 7.135 8.230 -0.286 0.141 0.451 113 E N -0.778 119.363 120.200 -0.099 0.000 2.404 113 E HA -0.055 4.270 4.350 -0.043 0.000 0.261 113 E C 0.258 176.842 176.600 -0.027 0.000 1.074 113 E CA 0.611 56.984 56.400 -0.045 0.000 0.917 113 E CB 1.070 30.756 29.700 -0.022 0.000 0.965 113 E HN -0.618 7.666 8.360 -0.127 0.000 0.433 114 G N 0.000 108.788 108.800 -0.020 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 114 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 114 G HN 0.000 8.275 8.290 -0.024 0.000 0.925