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 2css_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVTW QPSKEGDRLI GRVILNKRTT MPKDSGALLG LKVVGGKMTD DATA SEQUENCE LGRLGAFITK VKKGSLADVV GHLRAGDEVL EWNGKPLPGA TNEEVYNIIL DATA SEQUENCE ESKSEPQVEI IVSRPSGPSS G 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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 S N 4.769 120.457 115.700 -0.020 0.000 2.474 2 S HA 0.191 4.649 4.470 -0.020 0.000 0.276 2 S C -0.189 174.395 174.600 -0.027 0.000 1.227 2 S CA 0.221 58.407 58.200 -0.023 0.000 1.050 2 S CB 0.723 63.907 63.200 -0.026 0.000 0.939 2 S HN 0.324 8.622 8.310 -0.020 0.000 0.490 3 S N 5.211 120.896 115.700 -0.025 0.000 2.528 3 S HA 0.182 4.633 4.470 -0.031 0.000 0.303 3 S C -0.318 174.265 174.600 -0.029 0.000 1.123 3 S CA -0.234 57.950 58.200 -0.027 0.000 1.138 3 S CB 0.477 63.663 63.200 -0.022 0.000 0.984 3 S HN 0.316 8.612 8.310 -0.022 0.000 0.474 4 G N 3.858 112.636 108.800 -0.036 0.000 2.537 4 G HA2 0.199 4.141 3.960 -0.031 0.000 0.323 4 G HA3 0.199 4.135 3.960 -0.041 0.000 0.323 4 G C -1.439 173.437 174.900 -0.039 0.000 1.207 4 G CA -0.728 44.350 45.100 -0.037 0.000 0.976 4 G HN 0.046 8.312 8.290 -0.041 0.000 0.487 5 S N -0.531 115.147 115.700 -0.037 0.000 2.558 5 S HA 0.002 4.454 4.470 -0.031 0.000 0.291 5 S C -0.990 173.582 174.600 -0.048 0.000 1.306 5 S CA 0.878 59.056 58.200 -0.037 0.000 1.056 5 S CB 1.139 64.319 63.200 -0.033 0.000 0.836 5 S HN 0.143 8.432 8.310 -0.035 0.000 0.504 6 S N 5.092 120.766 115.700 -0.044 0.000 2.798 6 S HA 0.305 4.733 4.470 -0.070 0.000 0.312 6 S C -0.546 174.027 174.600 -0.046 0.000 1.122 6 S CA -1.065 57.102 58.200 -0.055 0.000 0.949 6 S CB 2.069 65.238 63.200 -0.053 0.000 1.235 6 S HN -0.068 8.221 8.310 -0.035 0.000 0.552 7 G N 0.177 108.947 108.800 -0.050 0.000 2.358 7 G HA2 -0.187 3.829 3.960 -0.004 0.000 0.198 7 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.198 7 G C -3.028 171.845 174.900 -0.046 0.000 1.220 7 G CA -0.390 44.696 45.100 -0.023 0.000 1.187 7 G HN -0.349 7.902 8.290 -0.066 0.000 0.544 8 V N 1.969 121.865 119.914 -0.031 0.000 2.924 8 V HA 0.660 4.869 4.120 -0.197 -0.207 0.300 8 V C -1.778 174.230 176.094 -0.143 0.000 1.227 8 V CA -1.212 61.018 62.300 -0.117 0.000 0.954 8 V CB 3.572 35.377 31.823 -0.030 0.000 1.055 8 V HN 0.195 8.388 8.190 0.004 0.000 0.429 9 T N 10.288 124.661 114.554 -0.302 0.000 2.881 9 T HA 0.410 4.725 4.350 -0.060 0.000 0.290 9 T C -1.760 172.727 174.700 -0.355 0.000 1.000 9 T CA -0.463 61.514 62.100 -0.204 0.000 0.978 9 T CB 2.506 71.305 68.868 -0.114 0.000 0.997 9 T HN 0.368 8.363 8.240 -0.409 0.000 0.443 10 W N 6.196 127.494 121.300 -0.003 0.000 2.475 10 W HA 0.390 5.187 4.660 0.000 -0.136 0.317 10 W C -1.221 175.296 176.519 -0.003 0.000 1.046 10 W CA -0.916 56.428 57.345 -0.002 0.000 1.215 10 W CB 1.454 30.913 29.460 -0.002 0.000 1.335 10 W HN 0.426 8.733 8.180 0.211 0.000 0.471 11 Q N 1.123 121.049 119.800 0.209 0.000 2.456 11 Q HA 0.589 5.004 4.340 0.124 0.000 0.284 11 Q C -2.682 173.388 176.000 0.116 0.000 1.061 11 Q CA -3.513 52.365 55.803 0.124 0.000 0.799 11 Q CB 1.352 30.125 28.738 0.058 0.000 1.445 11 Q HN 0.096 8.491 8.270 0.209 0.000 0.411 12 P HA 0.329 5.026 4.420 0.076 -0.231 0.271 12 P C -0.628 176.703 177.300 0.052 0.000 1.216 12 P CA -0.672 62.467 63.100 0.065 0.000 0.776 12 P CB 0.767 32.494 31.700 0.046 0.000 0.881 13 S N 1.335 117.066 115.700 0.052 0.000 2.617 13 S HA -0.047 4.445 4.470 0.036 0.000 0.259 13 S C 1.473 176.090 174.600 0.029 0.000 1.301 13 S CA -0.891 57.333 58.200 0.040 0.000 0.984 13 S CB 1.286 64.511 63.200 0.043 0.000 0.954 13 S HN 0.027 8.274 8.310 0.058 0.098 0.572 14 K N 1.194 121.607 120.400 0.022 0.000 2.107 14 K HA -0.283 4.046 4.320 0.015 0.000 0.211 14 K C 0.752 177.363 176.600 0.018 0.000 1.049 14 K CA 2.595 58.892 56.287 0.017 0.000 0.927 14 K CB -0.281 32.228 32.500 0.014 0.000 0.714 14 K HN 0.414 8.677 8.250 0.022 0.000 0.452 15 E N -3.216 116.996 120.200 0.021 0.000 2.112 15 E HA -0.128 4.232 4.350 0.017 0.000 0.190 15 E C 0.456 177.068 176.600 0.021 0.000 0.979 15 E CA 1.732 58.143 56.400 0.020 0.000 0.814 15 E CB 0.402 30.115 29.700 0.021 0.000 0.762 15 E HN 0.118 8.486 8.360 0.023 0.006 0.460 16 G N -1.211 107.605 108.800 0.026 0.000 2.194 16 G HA2 -0.230 3.795 3.960 0.031 0.000 0.236 16 G HA3 -0.230 3.743 3.960 0.022 0.000 0.236 16 G C -0.084 174.833 174.900 0.027 0.000 0.987 16 G CA 0.323 45.439 45.100 0.027 0.000 0.635 16 G HN -0.255 7.956 8.290 0.029 0.096 0.520 17 D N -1.613 118.804 120.400 0.028 0.000 2.249 17 D HA -0.071 4.582 4.640 0.021 0.000 0.205 17 D C 0.718 177.038 176.300 0.034 0.000 0.962 17 D CA 1.182 55.198 54.000 0.026 0.000 0.860 17 D CB 0.336 41.151 40.800 0.024 0.000 0.955 17 D HN 0.244 8.560 8.370 0.027 0.070 0.505 18 R N -1.666 118.861 120.500 0.045 0.000 2.797 18 R HA 0.214 4.655 4.340 0.058 -0.067 0.251 18 R C -1.223 175.127 176.300 0.084 0.000 1.107 18 R CA -1.237 54.900 56.100 0.062 0.000 1.084 18 R CB 2.929 33.269 30.300 0.067 0.000 1.205 18 R HN -0.584 7.684 8.270 0.043 0.027 0.515 19 L N 0.710 122.010 121.223 0.128 0.000 2.415 19 L HA 0.499 5.130 4.340 0.167 -0.191 0.268 19 L C -1.129 175.909 176.870 0.280 0.000 0.984 19 L CA -0.996 53.968 54.840 0.207 0.000 0.853 19 L CB 2.568 44.762 42.059 0.225 0.000 1.215 19 L HN 0.738 8.955 8.230 0.130 0.091 0.419 20 I N 4.233 124.904 120.570 0.169 0.000 2.421 20 I HA 0.245 4.610 4.170 0.081 -0.147 0.291 20 I C 0.390 176.487 176.117 -0.033 0.000 1.089 20 I CA -2.937 58.408 61.300 0.075 0.000 1.354 20 I CB -1.801 36.210 38.000 0.018 0.000 1.413 20 I HN 0.708 8.997 8.210 0.132 0.000 0.513 21 G N 7.711 116.379 108.800 -0.220 0.000 2.327 21 G HA2 0.252 3.762 3.960 -1.055 0.000 0.302 21 G HA3 0.252 3.269 3.960 -1.571 0.000 0.302 21 G C -2.559 171.997 174.900 -0.572 0.000 1.113 21 G CA -0.959 43.605 45.100 -0.893 0.000 0.921 21 G HN 1.014 9.160 8.290 -0.068 0.104 0.425 22 R N 6.496 126.693 120.500 -0.506 0.000 2.215 22 R HA 0.416 4.592 4.340 -0.273 0.000 0.336 22 R C -1.762 174.344 176.300 -0.324 0.000 0.996 22 R CA -0.701 55.205 56.100 -0.323 0.000 0.847 22 R CB 1.785 31.954 30.300 -0.217 0.000 1.127 22 R HN 0.784 8.714 8.270 -0.567 0.000 0.465 23 V N 7.309 127.054 119.914 -0.282 0.000 2.769 23 V HA 0.575 4.719 4.120 -0.214 -0.153 0.312 23 V C -1.573 174.392 176.094 -0.216 0.000 1.061 23 V CA -1.372 60.787 62.300 -0.236 0.000 0.931 23 V CB 3.748 35.438 31.823 -0.222 0.000 1.010 23 V HN 0.950 8.875 8.190 -0.270 0.102 0.433 24 I N 3.135 123.598 120.570 -0.179 0.000 2.607 24 I HA 0.732 4.987 4.170 -0.218 -0.217 0.290 24 I C -1.725 174.303 176.117 -0.148 0.000 1.129 24 I CA -1.138 60.057 61.300 -0.175 0.000 1.042 24 I CB 3.848 41.763 38.000 -0.141 0.000 1.242 24 I HN -0.377 7.741 8.210 -0.154 0.000 0.421 25 L N 4.065 125.191 121.223 -0.162 0.000 2.341 25 L HA 0.471 4.749 4.340 -0.103 0.000 0.267 25 L C -1.980 174.828 176.870 -0.103 0.000 1.009 25 L CA -1.784 52.981 54.840 -0.124 0.000 0.819 25 L CB 2.941 44.921 42.059 -0.131 0.000 1.323 25 L HN 0.922 9.032 8.230 -0.199 0.000 0.425 26 N N 0.235 118.891 118.700 -0.074 0.000 2.623 26 N HA 0.250 5.105 4.740 -0.062 -0.151 0.256 26 N C -1.185 174.300 175.510 -0.042 0.000 1.045 26 N CA -1.294 51.722 53.050 -0.057 0.000 0.863 26 N CB 1.460 39.919 38.487 -0.048 0.000 1.182 26 N HN 0.095 8.435 8.380 -0.068 0.000 0.523 27 K N 1.769 122.147 120.400 -0.037 0.000 2.259 27 K HA 0.333 4.640 4.320 -0.021 0.000 0.249 27 K C -0.796 175.796 176.600 -0.014 0.000 0.942 27 K CA -0.976 55.297 56.287 -0.022 0.000 0.816 27 K CB 1.842 34.332 32.500 -0.016 0.000 1.155 27 K HN 0.115 8.339 8.250 -0.043 0.000 0.428 28 R N 1.851 122.347 120.500 -0.008 0.000 2.748 28 R HA 0.195 4.533 4.340 -0.003 0.000 0.395 28 R C -1.377 174.924 176.300 0.002 0.000 1.128 28 R CA 0.159 56.257 56.100 -0.004 0.000 1.042 28 R CB -0.112 30.184 30.300 -0.005 0.000 1.392 28 R HN 0.457 8.722 8.270 -0.008 0.000 0.582 29 T N -0.499 114.058 114.554 0.005 0.000 2.977 29 T HA 0.141 4.497 4.350 0.011 0.000 0.345 29 T C -1.312 173.398 174.700 0.016 0.000 1.562 29 T CA -0.655 61.450 62.100 0.010 0.000 1.090 29 T CB 2.400 71.272 68.868 0.007 0.000 1.383 29 T HN -0.681 7.496 8.240 0.004 0.065 0.484 30 T N 6.062 120.628 114.554 0.020 0.000 2.794 30 T HA 0.020 4.389 4.350 0.033 0.000 0.296 30 T C 0.371 175.086 174.700 0.025 0.000 0.949 30 T CA 0.151 62.267 62.100 0.028 0.000 1.101 30 T CB 0.426 69.312 68.868 0.031 0.000 0.905 30 T HN 0.142 8.393 8.240 0.018 0.000 0.516 31 M N 5.860 125.477 119.600 0.029 0.000 2.175 31 M HA -0.176 4.316 4.480 0.021 0.000 0.355 31 M C -0.451 175.863 176.300 0.023 0.000 1.102 31 M CA -0.848 54.467 55.300 0.026 0.000 0.886 31 M CB -1.416 31.202 32.600 0.030 0.000 1.730 31 M HN 0.376 8.687 8.290 0.035 0.000 0.475 32 P HA -0.035 4.395 4.420 0.017 0.000 0.215 32 P C -0.340 176.971 177.300 0.019 0.000 1.157 32 P CA 1.104 64.214 63.100 0.017 0.000 0.859 32 P CB 0.435 32.143 31.700 0.014 0.000 0.786 33 K N -0.964 119.448 120.400 0.020 0.000 2.136 33 K HA -0.021 4.310 4.320 0.019 0.000 0.237 33 K C 0.156 176.772 176.600 0.026 0.000 1.048 33 K CA -0.130 56.169 56.287 0.021 0.000 0.880 33 K CB 0.694 33.206 32.500 0.020 0.000 1.105 33 K HN -0.206 8.055 8.250 0.019 0.000 0.507 34 D N 0.908 121.325 120.400 0.028 0.000 2.885 34 D HA 0.053 4.717 4.640 0.040 0.000 0.234 34 D C -0.403 175.924 176.300 0.045 0.000 1.129 34 D CA 0.638 54.660 54.000 0.038 0.000 0.991 34 D CB -1.938 38.883 40.800 0.035 0.000 1.137 34 D HN 0.314 8.699 8.370 0.025 0.000 0.459 35 S N 0.482 116.204 115.700 0.038 0.000 2.315 35 S HA 0.064 4.547 4.470 0.022 0.000 0.211 35 S C 0.820 175.434 174.600 0.024 0.000 1.029 35 S CA 1.373 59.589 58.200 0.026 0.000 0.956 35 S CB 0.965 64.178 63.200 0.021 0.000 0.918 35 S HN 0.055 8.297 8.310 0.035 0.090 0.470 36 G N -0.391 108.430 108.800 0.035 0.000 2.618 36 G HA2 -0.108 3.905 3.960 0.088 0.000 0.180 36 G HA3 -0.108 3.896 3.960 0.073 0.000 0.180 36 G C -1.256 173.636 174.900 -0.013 0.000 1.092 36 G CA -0.149 44.979 45.100 0.047 0.000 0.856 36 G HN 0.249 8.562 8.290 0.038 0.000 0.496 37 A N -2.434 120.406 122.820 0.034 0.000 2.969 37 A HA -0.412 3.958 4.320 0.084 0.000 0.252 37 A C -2.042 175.619 177.584 0.127 0.000 1.377 37 A CA 1.006 53.088 52.037 0.075 0.000 0.859 37 A CB -0.846 18.204 19.000 0.084 0.000 1.077 37 A HN 0.266 8.442 8.150 0.043 0.000 0.671 38 L N -3.510 117.760 121.223 0.078 0.000 2.262 38 L HA 0.008 4.502 4.340 0.256 0.000 0.288 38 L C 0.603 177.552 176.870 0.131 0.000 1.035 38 L CA -1.568 53.348 54.840 0.127 0.000 0.820 38 L CB 0.320 42.392 42.059 0.022 0.000 1.204 38 L HN -0.402 7.831 8.230 0.042 0.022 0.424 39 L N 1.498 122.825 121.223 0.174 0.000 2.270 39 L HA -0.298 4.068 4.340 0.044 0.000 0.217 39 L C 0.524 177.423 176.870 0.049 0.000 1.107 39 L CA 1.474 56.356 54.840 0.069 0.000 0.772 39 L CB -0.289 41.775 42.059 0.008 0.000 0.902 39 L HN 0.509 8.923 8.230 0.307 0.000 0.439 40 G N -6.034 102.808 108.800 0.071 0.000 2.812 40 G HA2 -0.127 3.856 3.960 0.038 0.000 0.232 40 G HA3 -0.127 3.851 3.960 0.029 0.000 0.232 40 G C -2.511 172.421 174.900 0.053 0.000 2.283 40 G CA -0.082 45.046 45.100 0.045 0.000 0.929 40 G HN -0.423 7.875 8.290 0.109 0.058 0.471 41 L N -7.536 113.725 121.223 0.064 0.000 2.731 41 L HA 0.464 4.915 4.340 0.046 -0.083 0.256 41 L C -2.577 174.312 176.870 0.031 0.000 0.947 41 L CA -0.723 54.153 54.840 0.059 0.000 0.914 41 L CB 2.954 45.066 42.059 0.087 0.000 1.470 41 L HN -0.630 7.639 8.230 0.066 0.000 0.421 42 K N 1.408 121.819 120.400 0.018 0.000 2.248 42 K HA 0.182 4.471 4.320 -0.052 0.000 0.281 42 K C -1.816 174.772 176.600 -0.020 0.000 1.054 42 K CA -1.475 54.803 56.287 -0.015 0.000 0.903 42 K CB 0.906 33.408 32.500 0.004 0.000 1.077 42 K HN -0.012 8.257 8.250 0.031 0.000 0.474 43 V N 6.078 125.933 119.914 -0.098 0.000 2.435 43 V HA 0.492 4.777 4.120 -0.013 -0.173 0.290 43 V C -0.361 175.684 176.094 -0.081 0.000 1.030 43 V CA -1.905 60.335 62.300 -0.100 0.000 0.881 43 V CB 1.083 32.757 31.823 -0.248 0.000 0.983 43 V HN 0.382 8.471 8.190 -0.168 0.000 0.445 44 V N 7.824 127.748 119.914 0.016 0.000 2.334 44 V HA 0.369 4.502 4.120 0.023 0.000 0.281 44 V C -1.517 174.629 176.094 0.086 0.000 1.016 44 V CA -2.354 59.978 62.300 0.054 0.000 0.832 44 V CB 1.806 33.682 31.823 0.089 0.000 0.999 44 V HN 0.702 8.933 8.190 0.068 0.000 0.439 45 G N 5.515 114.336 108.800 0.034 0.000 2.543 45 G HA2 0.163 4.146 3.960 0.038 0.000 0.267 45 G HA3 0.163 4.118 3.960 -0.008 0.000 0.267 45 G C -0.953 173.989 174.900 0.071 0.000 1.406 45 G CA -1.424 43.697 45.100 0.034 0.000 1.048 45 G HN 0.148 8.447 8.290 0.016 0.000 0.548 46 G N -1.133 107.700 108.800 0.055 0.000 2.280 46 G HA2 -0.396 3.778 3.960 0.048 0.000 0.282 46 G HA3 -0.396 3.668 3.960 0.046 -0.076 0.282 46 G C 0.248 175.198 174.900 0.082 0.000 1.000 46 G CA 1.006 46.141 45.100 0.058 0.000 0.751 46 G HN 0.190 8.500 8.290 0.033 0.000 0.515 47 K N -1.208 119.276 120.400 0.141 0.000 2.098 47 K HA 0.118 4.494 4.320 0.093 0.000 0.244 47 K C -0.721 175.982 176.600 0.172 0.000 1.014 47 K CA -0.648 55.737 56.287 0.164 0.000 0.917 47 K CB 1.661 34.321 32.500 0.266 0.000 1.072 47 K HN -0.821 7.454 8.250 0.162 0.072 0.477 48 M N -0.154 119.506 119.600 0.100 0.000 2.342 48 M HA 0.209 4.749 4.480 0.099 0.000 0.332 48 M C -0.167 176.201 176.300 0.114 0.000 1.166 48 M CA -0.418 54.932 55.300 0.085 0.000 1.086 48 M CB 2.403 35.020 32.600 0.029 0.000 1.541 48 M HN 0.107 8.423 8.290 0.042 0.000 0.462 49 T N -0.418 114.217 114.554 0.134 0.000 2.924 49 T HA 0.340 4.802 4.350 0.187 0.000 0.291 49 T C 0.754 175.505 174.700 0.086 0.000 1.045 49 T CA -1.909 60.292 62.100 0.169 0.000 1.015 49 T CB 2.946 71.948 68.868 0.224 0.000 1.103 49 T HN 0.271 8.575 8.240 0.107 0.000 0.496 50 D N 2.668 123.114 120.400 0.078 0.000 2.309 50 D HA -0.129 4.529 4.640 0.029 0.000 0.212 50 D C 0.572 176.900 176.300 0.047 0.000 0.968 50 D CA 2.657 56.685 54.000 0.047 0.000 0.882 50 D CB -0.530 40.296 40.800 0.043 0.000 0.918 50 D HN 0.466 8.899 8.370 0.105 0.000 0.503 51 L N -4.663 116.597 121.223 0.061 0.000 2.341 51 L HA -0.037 4.327 4.340 0.040 0.000 0.214 51 L C 1.100 177.995 176.870 0.041 0.000 1.115 51 L CA 0.311 55.180 54.840 0.048 0.000 0.820 51 L CB 0.625 42.715 42.059 0.052 0.000 0.944 51 L HN -0.753 7.465 8.230 0.082 0.062 0.452 52 G N -3.127 105.700 108.800 0.046 0.000 2.231 52 G HA2 -0.253 3.727 3.960 0.034 0.000 0.206 52 G HA3 -0.253 3.725 3.960 0.030 0.000 0.206 52 G C -0.667 174.258 174.900 0.041 0.000 0.996 52 G CA -0.506 44.617 45.100 0.037 0.000 0.645 52 G HN -0.260 7.909 8.290 0.058 0.155 0.498 53 R N -0.740 119.790 120.500 0.050 0.000 2.602 53 R HA 0.187 4.551 4.340 0.039 0.000 0.237 53 R C -1.249 175.092 176.300 0.069 0.000 1.219 53 R CA -1.872 54.257 56.100 0.048 0.000 1.121 53 R CB 1.455 31.778 30.300 0.039 0.000 1.408 53 R HN -0.662 7.576 8.270 0.055 0.065 0.559 54 L N -1.631 119.627 121.223 0.059 0.000 2.399 54 L HA 0.750 5.375 4.340 0.108 -0.220 0.265 54 L C 0.439 177.349 176.870 0.066 0.000 1.089 54 L CA -0.837 54.049 54.840 0.077 0.000 0.802 54 L CB 1.714 43.804 42.059 0.052 0.000 1.180 54 L HN 0.059 8.315 8.230 0.043 0.000 0.454 55 G N -1.793 107.063 108.800 0.094 0.000 2.579 55 G HA2 0.261 4.155 3.960 -0.110 0.000 0.292 55 G HA3 0.261 4.125 3.960 -0.160 0.000 0.292 55 G C -3.065 171.738 174.900 -0.161 0.000 1.484 55 G CA 0.250 45.301 45.100 -0.081 0.000 0.813 55 G HN -0.032 8.359 8.290 0.167 0.000 0.515 56 A N -0.316 122.254 122.820 -0.416 0.000 2.312 56 A HA 1.038 5.599 4.320 0.001 -0.241 0.328 56 A C -1.782 175.406 177.584 -0.661 0.000 1.158 56 A CA -2.382 49.480 52.037 -0.293 0.000 0.821 56 A CB 2.752 21.649 19.000 -0.172 0.000 1.170 56 A HN 0.133 8.040 8.150 -0.405 0.000 0.490 57 F N -2.615 117.341 119.950 0.011 0.000 2.613 57 F HA 0.590 5.328 4.527 0.047 -0.182 0.310 57 F C -0.815 174.999 175.800 0.023 0.000 1.085 57 F CA -1.653 56.364 58.000 0.029 0.000 0.945 57 F CB 4.687 43.704 39.000 0.028 0.000 1.298 57 F HN -0.069 8.386 8.300 0.259 0.000 0.455 58 I N 1.631 122.332 120.570 0.218 0.000 2.371 58 I HA 0.346 4.751 4.170 0.105 -0.171 0.290 58 I C 1.182 177.374 176.117 0.124 0.000 1.028 58 I CA 0.364 61.748 61.300 0.141 0.000 1.345 58 I CB 0.926 39.005 38.000 0.131 0.000 1.407 58 I HN 0.166 8.520 8.210 0.241 0.000 0.501 59 T N 6.322 120.927 114.554 0.085 0.000 3.034 59 T HA 0.005 4.393 4.350 0.063 0.000 0.248 59 T C -0.098 174.632 174.700 0.050 0.000 1.040 59 T CA 0.892 63.028 62.100 0.061 0.000 1.107 59 T CB 1.028 69.923 68.868 0.045 0.000 0.932 59 T HN 0.850 9.133 8.240 0.071 0.000 0.474 60 K N 1.252 121.683 120.400 0.050 0.000 2.551 60 K HA 0.237 4.584 4.320 0.045 0.000 0.269 60 K C -2.589 174.040 176.600 0.050 0.000 0.949 60 K CA -0.790 55.523 56.287 0.044 0.000 0.849 60 K CB 3.836 36.356 32.500 0.033 0.000 1.411 60 K HN -0.665 7.616 8.250 0.053 0.000 0.432 61 V N 3.274 123.217 119.914 0.047 0.000 2.524 61 V HA 0.217 4.514 4.120 0.051 -0.147 0.297 61 V C -0.859 175.256 176.094 0.036 0.000 1.035 61 V CA -1.805 60.524 62.300 0.048 0.000 0.867 61 V CB 1.816 33.675 31.823 0.059 0.000 1.004 61 V HN 0.262 8.478 8.190 0.043 0.000 0.426 62 K N 7.394 127.812 120.400 0.030 0.000 2.518 62 K HA -0.188 4.145 4.320 0.022 0.000 0.276 62 K C -0.626 175.984 176.600 0.017 0.000 0.974 62 K CA 0.613 56.914 56.287 0.022 0.000 0.986 62 K CB 1.112 33.624 32.500 0.019 0.000 0.901 62 K HN 0.277 8.430 8.250 0.033 0.117 0.497 63 K N 4.432 124.841 120.400 0.015 0.000 2.276 63 K HA -0.217 4.306 4.320 0.015 -0.193 0.285 63 K C 0.626 177.229 176.600 0.005 0.000 1.062 63 K CA 0.122 56.417 56.287 0.013 0.000 0.918 63 K CB -0.528 31.982 32.500 0.017 0.000 1.055 63 K HN 0.140 8.400 8.250 0.016 0.000 0.477 64 G N 6.049 114.847 108.800 -0.005 0.000 2.176 64 G HA2 -0.357 3.593 3.960 -0.017 0.000 0.232 64 G HA3 -0.357 3.601 3.960 -0.005 0.000 0.232 64 G C -0.767 174.119 174.900 -0.022 0.000 0.986 64 G CA -0.242 44.850 45.100 -0.012 0.000 0.643 64 G HN 0.188 8.715 8.290 -0.007 -0.242 0.522 65 S N -0.595 115.091 115.700 -0.023 0.000 2.645 65 S HA 0.009 4.468 4.470 -0.019 0.000 0.266 65 S C 0.849 175.419 174.600 -0.051 0.000 1.258 65 S CA -0.831 57.355 58.200 -0.024 0.000 0.990 65 S CB 2.009 65.205 63.200 -0.007 0.000 0.967 65 S HN -0.888 7.354 8.310 -0.016 0.058 0.556 66 L N 0.211 121.405 121.223 -0.048 0.000 2.079 66 L HA -0.277 4.016 4.340 -0.079 0.000 0.210 66 L C 1.483 178.299 176.870 -0.091 0.000 1.081 66 L CA 3.861 58.659 54.840 -0.070 0.000 0.752 66 L CB -0.634 41.388 42.059 -0.061 0.000 0.896 66 L HN 0.646 8.857 8.230 -0.032 0.000 0.433 67 A N -5.942 116.840 122.820 -0.063 0.000 2.259 67 A HA -0.184 4.091 4.320 -0.075 0.000 0.208 67 A C -0.394 177.161 177.584 -0.048 0.000 1.201 67 A CA 0.808 52.814 52.037 -0.052 0.000 0.824 67 A CB -0.498 18.499 19.000 -0.006 0.000 0.838 67 A HN 0.189 8.305 8.150 -0.039 0.010 0.485 68 D N -3.301 117.044 120.400 -0.092 0.000 2.457 68 D HA 0.242 4.854 4.640 -0.046 0.000 0.254 68 D C 1.331 177.461 176.300 -0.283 0.000 1.097 68 D CA 1.927 55.867 54.000 -0.100 0.000 0.870 68 D CB 2.458 43.235 40.800 -0.037 0.000 1.253 68 D HN -0.031 8.043 8.370 -0.100 0.235 0.500 69 V N -2.855 116.866 119.914 -0.321 0.000 3.048 69 V HA 0.183 3.979 4.120 -0.538 0.000 0.241 69 V C 0.506 176.261 176.094 -0.565 0.000 1.129 69 V CA 2.388 64.427 62.300 -0.436 0.000 1.128 69 V CB 0.466 32.192 31.823 -0.162 0.000 0.849 69 V HN 0.247 8.312 8.190 -0.208 0.000 0.475 70 V N -1.829 117.901 119.914 -0.308 0.000 2.825 70 V HA -0.209 3.859 4.120 -0.087 0.000 0.246 70 V C 1.223 177.254 176.094 -0.104 0.000 1.068 70 V CA 2.352 64.559 62.300 -0.155 0.000 1.088 70 V CB 0.151 31.916 31.823 -0.095 0.000 0.733 70 V HN -0.259 7.685 8.190 -0.236 0.105 0.468 71 G N -4.175 104.541 108.800 -0.140 0.000 2.608 71 G HA2 0.011 3.947 3.960 -0.039 0.000 0.210 71 G HA3 0.011 3.935 3.960 -0.058 0.000 0.210 71 G C -0.755 174.222 174.900 0.129 0.000 1.139 71 G CA -0.146 44.931 45.100 -0.038 0.000 0.812 71 G HN -0.426 7.752 8.290 -0.187 0.000 0.529 72 H N -2.005 117.120 119.070 0.092 0.000 2.791 72 H HA -0.428 4.352 4.556 0.101 -0.163 0.302 72 H C -0.731 174.718 175.328 0.202 0.000 1.198 72 H CA 0.806 56.939 56.048 0.141 0.000 1.145 72 H CB -3.276 26.595 29.762 0.182 0.000 1.385 72 H HN 0.044 8.082 8.280 -0.264 0.083 0.409 73 L N -2.995 118.360 121.223 0.221 0.000 2.479 73 L HA 0.006 4.554 4.340 0.347 0.000 0.249 73 L C -0.085 176.890 176.870 0.175 0.000 1.178 73 L CA 0.159 55.137 54.840 0.230 0.000 0.811 73 L CB 0.962 43.114 42.059 0.155 0.000 1.187 73 L HN -0.731 7.562 8.230 0.124 0.011 0.480 74 R N -2.979 117.620 120.500 0.165 0.000 2.869 74 R HA 0.286 4.687 4.340 0.102 0.000 0.263 74 R C -1.777 174.591 176.300 0.113 0.000 1.066 74 R CA -1.858 54.313 56.100 0.118 0.000 0.960 74 R CB 2.310 32.668 30.300 0.096 0.000 1.221 74 R HN -0.513 8.089 8.270 0.195 -0.215 0.474 75 A N -0.121 122.752 122.820 0.089 0.000 2.396 75 A HA -0.055 4.416 4.320 0.100 -0.092 0.279 75 A C -0.285 177.356 177.584 0.095 0.000 1.165 75 A CA 0.636 52.725 52.037 0.087 0.000 0.824 75 A CB -1.144 17.894 19.000 0.063 0.000 1.100 75 A HN 0.373 8.567 8.150 0.075 0.000 0.516 76 G N 3.934 112.813 108.800 0.132 0.000 2.545 76 G HA2 -0.240 3.803 3.960 0.138 0.000 0.195 76 G HA3 -0.240 3.785 3.960 0.107 0.000 0.195 76 G C -0.738 174.307 174.900 0.242 0.000 1.009 76 G CA -0.246 44.945 45.100 0.151 0.000 0.703 76 G HN 0.553 8.834 8.290 0.150 0.099 0.479 77 D N 3.042 123.568 120.400 0.208 0.000 2.493 77 D HA -0.226 4.542 4.640 0.213 0.000 0.240 77 D C -1.123 175.297 176.300 0.201 0.000 1.142 77 D CA 0.818 54.945 54.000 0.212 0.000 0.872 77 D CB -0.154 40.769 40.800 0.204 0.000 1.173 77 D HN -0.661 7.814 8.370 0.175 0.000 0.467 78 E N 4.288 124.576 120.200 0.145 0.000 2.070 78 E HA 0.105 4.294 4.350 -0.507 -0.143 0.282 78 E C -0.298 176.192 176.600 -0.185 0.000 1.104 78 E CA -1.152 55.134 56.400 -0.191 0.000 0.876 78 E CB 0.398 30.006 29.700 -0.154 0.000 1.055 78 E HN -0.199 8.270 8.360 0.180 0.000 0.401 79 V N 8.691 128.478 119.914 -0.211 0.000 2.400 79 V HA -0.334 3.782 4.120 -0.007 0.000 0.263 79 V C -0.258 175.776 176.094 -0.100 0.000 1.026 79 V CA 1.110 63.368 62.300 -0.070 0.000 1.077 79 V CB -0.951 30.893 31.823 0.035 0.000 1.054 79 V HN 0.319 8.249 8.190 -0.293 0.084 0.477 80 L N 7.640 128.826 121.223 -0.062 0.000 1.973 80 L HA -0.152 4.271 4.340 -0.081 -0.132 0.208 80 L C 0.455 177.317 176.870 -0.013 0.000 1.073 80 L CA 3.151 57.960 54.840 -0.051 0.000 0.746 80 L CB 0.710 42.749 42.059 -0.034 0.000 0.891 80 L HN 0.390 8.513 8.230 -0.043 0.081 0.433 81 E N -6.512 113.694 120.200 0.009 0.000 2.238 81 E HA 0.511 5.099 4.350 0.057 -0.203 0.267 81 E C -1.973 174.688 176.600 0.103 0.000 0.887 81 E CA -1.503 54.921 56.400 0.041 0.000 0.769 81 E CB 3.447 33.147 29.700 -0.000 0.000 1.187 81 E HN -0.411 7.944 8.360 -0.008 0.000 0.416 82 W N 5.291 126.553 121.300 -0.064 0.000 2.466 82 W HA 0.260 4.880 4.660 -0.068 0.000 0.303 82 W C -1.317 175.171 176.519 -0.051 0.000 0.999 82 W CA -1.238 56.069 57.345 -0.063 0.000 1.437 82 W CB 1.247 30.667 29.460 -0.067 0.000 1.274 82 W HN 0.469 8.776 8.180 0.212 0.000 0.417 83 N N 6.416 124.986 118.700 -0.217 0.000 2.869 83 N HA -0.291 4.389 4.740 -0.216 -0.070 0.249 83 N C -0.557 174.934 175.510 -0.033 0.000 1.104 83 N CA 1.162 54.125 53.050 -0.145 0.000 0.760 83 N CB -0.247 38.207 38.487 -0.055 0.000 1.108 83 N HN 0.955 9.037 8.380 -0.321 0.105 0.555 84 G N -5.793 102.991 108.800 -0.027 0.000 2.149 84 G HA2 -0.410 3.538 3.960 -0.020 0.000 0.235 84 G HA3 -0.410 3.541 3.960 -0.015 0.000 0.235 84 G C -1.475 173.439 174.900 0.023 0.000 1.018 84 G CA 0.495 45.590 45.100 -0.009 0.000 0.728 84 G HN -0.043 8.196 8.290 -0.048 0.023 0.508 85 K N -1.291 119.143 120.400 0.056 0.000 2.443 85 K HA 0.508 4.853 4.320 0.041 0.000 0.252 85 K C -2.431 174.203 176.600 0.057 0.000 0.933 85 K CA -3.352 52.973 56.287 0.063 0.000 0.792 85 K CB 2.133 34.690 32.500 0.094 0.000 1.185 85 K HN -0.263 8.030 8.250 0.072 0.000 0.425 86 P HA 0.110 4.538 4.420 0.013 0.000 0.267 86 P C -0.548 176.758 177.300 0.011 0.000 1.328 86 P CA 0.107 63.217 63.100 0.017 0.000 0.990 86 P CB -0.375 31.331 31.700 0.009 0.000 1.168 87 L N 2.755 123.982 121.223 0.007 0.000 2.046 87 L HA -0.065 4.264 4.340 -0.018 0.000 0.208 87 L C -0.961 175.889 176.870 -0.034 0.000 1.077 87 L CA 2.914 57.741 54.840 -0.021 0.000 0.747 87 L CB -2.150 39.883 42.059 -0.042 0.000 0.896 87 L HN -0.105 8.135 8.230 0.016 0.000 0.432 88 P HA -0.073 4.365 4.420 -0.029 -0.035 0.271 88 P C 0.147 177.445 177.300 -0.004 0.000 1.220 88 P CA 0.780 63.863 63.100 -0.028 0.000 0.768 88 P CB -0.069 31.611 31.700 -0.033 0.000 0.848 89 G N 1.013 109.818 108.800 0.008 0.000 2.184 89 G HA2 -0.301 3.670 3.960 0.017 0.000 0.206 89 G HA3 -0.301 3.665 3.960 0.010 0.000 0.206 89 G C -1.508 173.399 174.900 0.012 0.000 0.995 89 G CA -0.337 44.770 45.100 0.012 0.000 0.651 89 G HN 0.320 8.508 8.290 0.014 0.110 0.511 90 A N -0.516 122.310 122.820 0.010 0.000 2.437 90 A HA 0.570 4.896 4.320 0.011 0.000 0.292 90 A C -2.044 175.549 177.584 0.015 0.000 1.173 90 A CA -1.172 50.871 52.037 0.010 0.000 0.785 90 A CB 1.787 20.791 19.000 0.005 0.000 1.351 90 A HN -0.571 7.526 8.150 0.007 0.058 0.431 91 T N -4.672 109.891 114.554 0.015 0.000 2.824 91 T HA 0.034 4.400 4.350 0.026 0.000 0.277 91 T C 1.099 175.813 174.700 0.023 0.000 0.975 91 T CA -1.822 60.290 62.100 0.020 0.000 0.966 91 T CB 1.918 70.795 68.868 0.015 0.000 1.054 91 T HN -0.277 7.970 8.240 0.012 0.000 0.533 92 N N 0.845 119.563 118.700 0.031 0.000 2.289 92 N HA -0.374 4.364 4.740 0.040 0.026 0.184 92 N C 1.367 176.911 175.510 0.057 0.000 1.016 92 N CA 3.606 56.683 53.050 0.044 0.000 0.872 92 N CB 0.004 38.521 38.487 0.051 0.000 0.973 92 N HN 0.640 9.039 8.380 0.030 0.000 0.433 93 E N -0.967 119.251 120.200 0.029 0.000 2.216 93 E HA -0.204 4.148 4.350 0.003 0.000 0.192 93 E C 1.887 178.503 176.600 0.026 0.000 0.988 93 E CA 2.862 59.270 56.400 0.013 0.000 0.834 93 E CB -0.080 29.613 29.700 -0.012 0.000 0.772 93 E HN -0.462 7.875 8.360 0.020 0.035 0.479 94 E N -0.714 119.499 120.200 0.023 0.000 2.190 94 E HA -0.077 4.284 4.350 0.018 0.000 0.191 94 E C 2.555 179.162 176.600 0.012 0.000 0.978 94 E CA 1.698 58.108 56.400 0.017 0.000 0.839 94 E CB 0.110 29.816 29.700 0.010 0.000 0.787 94 E HN -0.688 7.542 8.360 0.019 0.142 0.473 95 V N 0.972 120.887 119.914 0.001 0.000 2.427 95 V HA -0.464 3.615 4.120 -0.069 0.000 0.248 95 V C 1.361 177.397 176.094 -0.097 0.000 1.051 95 V CA 4.374 66.640 62.300 -0.058 0.000 1.048 95 V CB 0.045 31.825 31.823 -0.073 0.000 0.666 95 V HN 0.240 8.438 8.190 0.013 0.000 0.456 96 Y N -0.288 119.928 120.300 -0.139 0.000 2.181 96 Y HA -0.447 3.972 4.550 -0.217 0.000 0.288 96 Y C 1.511 177.330 175.900 -0.136 0.000 1.146 96 Y CA 3.553 61.560 58.100 -0.155 0.000 1.164 96 Y CB -0.063 38.336 38.460 -0.101 0.000 0.982 96 Y HN -0.422 7.932 8.280 0.124 0.000 0.515 97 N N -0.678 118.130 118.700 0.180 0.000 2.166 97 N HA -0.355 4.483 4.740 0.163 0.000 0.186 97 N C 2.381 177.916 175.510 0.043 0.000 1.019 97 N CA 3.571 56.687 53.050 0.110 0.000 0.856 97 N CB -0.228 38.294 38.487 0.057 0.000 0.993 97 N HN -0.713 7.756 8.380 0.148 0.000 0.426 98 I N 0.163 120.729 120.570 -0.008 0.000 2.226 98 I HA -0.435 3.759 4.170 0.041 0.000 0.245 98 I C 2.154 178.247 176.117 -0.039 0.000 1.100 98 I CA 4.122 65.418 61.300 -0.006 0.000 1.374 98 I CB 0.004 37.996 38.000 -0.013 0.000 1.057 98 I HN -0.664 7.529 8.210 -0.013 0.009 0.413 99 I N -1.772 118.610 120.570 -0.314 0.000 2.353 99 I HA -0.413 3.423 4.170 -0.557 0.000 0.248 99 I C 2.363 178.411 176.117 -0.115 0.000 1.119 99 I CA 3.584 64.545 61.300 -0.566 0.000 1.417 99 I CB 0.096 37.357 38.000 -1.230 0.000 1.078 99 I HN -0.590 7.416 8.210 -0.340 0.000 0.421 100 L N 1.230 122.398 121.223 -0.091 0.000 2.093 100 L HA -0.148 4.342 4.340 0.016 -0.141 0.208 100 L C 2.047 178.965 176.870 0.080 0.000 1.085 100 L CA 2.943 57.806 54.840 0.038 0.000 0.755 100 L CB 0.229 42.394 42.059 0.175 0.000 0.904 100 L HN 0.355 8.411 8.230 -0.114 0.106 0.435 101 E N -1.161 119.087 120.200 0.079 0.000 2.209 101 E HA -0.361 4.030 4.350 0.068 0.000 0.196 101 E C 1.857 178.514 176.600 0.096 0.000 0.993 101 E CA 3.006 59.454 56.400 0.080 0.000 0.819 101 E CB -0.381 29.362 29.700 0.072 0.000 0.745 101 E HN 0.341 8.635 8.360 0.064 0.105 0.477 102 S N -1.887 113.902 115.700 0.148 0.000 2.561 102 S HA -0.176 4.359 4.470 0.108 0.000 0.225 102 S C 1.343 176.010 174.600 0.113 0.000 0.977 102 S CA 1.224 59.517 58.200 0.156 0.000 0.926 102 S CB -0.792 62.581 63.200 0.289 0.000 0.769 102 S HN -0.623 7.645 8.310 0.176 0.148 0.533 103 K N 0.221 120.683 120.400 0.102 0.000 2.281 103 K HA -0.256 4.113 4.320 0.081 0.000 0.203 103 K C 0.414 177.045 176.600 0.052 0.000 1.046 103 K CA 2.342 58.674 56.287 0.075 0.000 0.938 103 K CB -0.398 32.142 32.500 0.068 0.000 0.737 103 K HN 0.142 8.245 8.250 0.105 0.210 0.458 104 S N -3.041 112.688 115.700 0.048 0.000 2.593 104 S HA 0.156 4.643 4.470 0.027 0.000 0.236 104 S C -0.649 173.966 174.600 0.024 0.000 0.991 104 S CA -0.457 57.762 58.200 0.032 0.000 0.963 104 S CB 0.665 63.883 63.200 0.029 0.000 0.865 104 S HN -0.821 7.469 8.310 0.057 0.054 0.488 105 E N 2.586 122.802 120.200 0.026 0.000 2.156 105 E HA 0.336 4.690 4.350 0.007 0.000 0.279 105 E C -1.223 175.374 176.600 -0.005 0.000 0.965 105 E CA -3.303 53.103 56.400 0.010 0.000 0.789 105 E CB 0.637 30.343 29.700 0.010 0.000 1.098 105 E HN -0.205 7.973 8.360 0.039 0.206 0.397 106 P HA 0.065 4.709 4.420 -0.015 -0.232 0.234 106 P C -1.201 176.078 177.300 -0.035 0.000 1.167 106 P CA 0.484 63.572 63.100 -0.019 0.000 0.763 106 P CB 0.817 32.507 31.700 -0.016 0.000 0.835 107 Q N -2.919 116.853 119.800 -0.047 0.000 2.353 107 Q HA 0.517 5.005 4.340 -0.078 -0.195 0.275 107 Q C -2.025 173.911 176.000 -0.106 0.000 1.029 107 Q CA -1.028 54.730 55.803 -0.074 0.000 0.848 107 Q CB 3.647 32.345 28.738 -0.067 0.000 1.390 107 Q HN -0.691 7.476 8.270 -0.039 0.080 0.401 108 V N 2.240 122.056 119.914 -0.163 0.000 2.760 108 V HA 0.322 4.467 4.120 -0.236 -0.167 0.309 108 V C -1.941 173.963 176.094 -0.316 0.000 1.077 108 V CA -1.628 60.511 62.300 -0.269 0.000 0.910 108 V CB 4.199 35.800 31.823 -0.371 0.000 1.008 108 V HN 0.915 9.011 8.190 -0.155 0.000 0.424 109 E N 6.506 126.500 120.200 -0.344 0.000 2.141 109 E HA 0.566 4.907 4.350 -0.275 -0.156 0.259 109 E C -0.944 175.429 176.600 -0.378 0.000 0.883 109 E CA -1.589 54.631 56.400 -0.299 0.000 0.744 109 E CB 1.558 31.141 29.700 -0.195 0.000 1.150 109 E HN 0.372 8.526 8.360 -0.344 0.000 0.420 110 I N 7.650 127.983 120.570 -0.395 0.000 2.315 110 I HA 0.297 4.379 4.170 -0.370 -0.133 0.291 110 I C -1.420 174.568 176.117 -0.216 0.000 1.006 110 I CA -0.617 60.470 61.300 -0.355 0.000 1.265 110 I CB 1.322 39.090 38.000 -0.387 0.000 1.387 110 I HN 1.038 8.933 8.210 -0.357 0.100 0.475 111 I N 7.697 128.183 120.570 -0.139 0.000 2.420 111 I HA 0.883 5.187 4.170 -0.178 -0.241 0.282 111 I C -0.436 175.637 176.117 -0.073 0.000 1.019 111 I CA -2.808 58.418 61.300 -0.124 0.000 1.130 111 I CB -0.234 37.707 38.000 -0.099 0.000 1.262 111 I HN 0.707 8.857 8.210 -0.099 0.000 0.454 112 V N 3.022 122.887 119.914 -0.082 0.000 3.096 112 V HA 0.832 5.184 4.120 -0.010 -0.238 0.319 112 V C -1.575 174.543 176.094 0.041 0.000 1.103 112 V CA -3.128 59.169 62.300 -0.006 0.000 1.016 112 V CB 3.654 35.508 31.823 0.053 0.000 1.090 112 V HN 0.424 8.520 8.190 -0.155 0.000 0.449 113 S N -0.059 115.696 115.700 0.093 0.000 2.552 113 S HA 0.462 5.176 4.470 0.157 -0.150 0.314 113 S C -0.891 173.825 174.600 0.193 0.000 1.099 113 S CA -1.460 56.822 58.200 0.136 0.000 1.070 113 S CB 1.271 64.520 63.200 0.082 0.000 0.998 113 S HN -0.073 8.281 8.310 0.073 0.000 0.474 114 R N 5.587 126.240 120.500 0.255 0.000 2.664 114 R HA 0.500 4.933 4.340 0.154 0.000 0.286 114 R C -2.522 173.837 176.300 0.099 0.000 0.967 114 R CA -3.325 52.883 56.100 0.179 0.000 0.933 114 R CB 2.478 32.867 30.300 0.149 0.000 1.146 114 R HN 0.785 9.131 8.270 0.313 0.112 0.468 115 P HA 0.051 4.498 4.420 0.044 0.000 0.267 115 P C -0.912 176.389 177.300 0.000 0.000 1.328 115 P CA -0.458 62.661 63.100 0.031 0.000 0.990 115 P CB -0.657 31.057 31.700 0.023 0.000 1.168 116 S N 3.787 119.494 115.700 0.012 0.000 3.225 116 S HA -0.291 4.165 4.470 -0.023 0.000 0.378 116 S C 0.438 175.023 174.600 -0.026 0.000 1.190 116 S CA 1.299 59.495 58.200 -0.007 0.000 1.104 116 S CB 0.129 63.338 63.200 0.015 0.000 0.795 116 S HN -0.238 8.093 8.310 0.036 0.000 0.517 117 G N 3.247 112.014 108.800 -0.055 0.000 2.459 117 G HA2 -0.159 3.769 3.960 -0.053 0.000 0.273 117 G HA3 -0.159 3.780 3.960 -0.035 0.000 0.273 117 G C -2.451 172.408 174.900 -0.069 0.000 1.070 117 G CA -0.808 44.260 45.100 -0.053 0.000 1.287 117 G HN 0.089 8.330 8.290 -0.082 0.000 0.642 118 P HA 0.177 4.532 4.420 -0.108 0.000 0.272 118 P C -0.618 176.639 177.300 -0.072 0.000 1.223 118 P CA -0.957 62.079 63.100 -0.107 0.000 0.784 118 P CB 0.995 32.605 31.700 -0.150 0.000 0.923 119 S N 2.196 117.859 115.700 -0.061 0.000 2.499 119 S HA 0.111 4.558 4.470 -0.038 0.000 0.275 119 S C -0.098 174.476 174.600 -0.043 0.000 1.257 119 S CA 0.280 58.454 58.200 -0.044 0.000 1.050 119 S CB 0.549 63.728 63.200 -0.034 0.000 0.937 119 S HN 0.046 8.316 8.310 -0.067 0.000 0.490 120 S N 5.051 120.729 115.700 -0.036 0.000 2.591 120 S HA 0.076 4.524 4.470 -0.037 0.000 0.235 120 S C -0.471 174.114 174.600 -0.025 0.000 1.074 120 S CA 0.331 58.511 58.200 -0.033 0.000 0.925 120 S CB 0.726 63.907 63.200 -0.033 0.000 0.818 120 S HN 0.594 8.884 8.310 -0.033 0.000 0.535 121 G N 0.000 108.787 108.800 -0.021 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.951 3.960 -0.016 0.000 0.244 121 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 121 G HN 0.000 8.277 8.290 -0.022 0.000 0.925