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 1wjo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNDD IIVNWVNRTL SEAGKSTSIQ SFKDKTISSS LAVVDLIDAI DATA SEQUENCE QPGCINYDLV KSGNLTEDDK HNNAKYAVSM ARRIGARVYA LPEDLVEVKP DATA SEQUENCE KMVMTVFACL MGRGMKRVSG PSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 4.504 120.204 115.700 -0.001 0.000 2.437 2 S HA 0.383 4.854 4.470 0.001 0.000 0.305 2 S C 0.445 175.046 174.600 0.002 0.000 1.109 2 S CA -0.662 57.539 58.200 0.001 0.000 1.099 2 S CB 0.956 64.156 63.200 0.001 0.000 1.004 2 S HN -0.008 8.301 8.310 -0.001 0.000 0.475 3 S N 7.842 123.544 115.700 0.003 0.000 2.632 3 S HA 0.111 4.583 4.470 0.004 0.000 0.267 3 S C 0.075 174.678 174.600 0.005 0.000 1.276 3 S CA 0.048 58.251 58.200 0.004 0.000 0.998 3 S CB 0.624 63.826 63.200 0.003 0.000 0.953 3 S HN 0.073 8.384 8.310 0.003 0.000 0.547 4 G N 0.195 108.998 108.800 0.006 0.000 3.277 4 G HA2 -0.175 3.789 3.960 0.006 0.000 0.684 4 G HA3 -0.175 3.789 3.960 0.006 0.000 0.684 4 G C -0.488 174.417 174.900 0.008 0.000 0.923 4 G CA -0.508 44.596 45.100 0.007 0.000 0.779 4 G HN -0.138 8.155 8.290 0.005 0.000 0.508 5 S N 4.675 120.381 115.700 0.009 0.000 2.681 5 S HA 0.053 4.531 4.470 0.013 0.000 0.313 5 S C -0.542 174.066 174.600 0.013 0.000 1.137 5 S CA 0.222 58.429 58.200 0.012 0.000 1.045 5 S CB -0.021 63.187 63.200 0.012 0.000 1.208 5 S HN 0.101 8.416 8.310 0.008 0.000 0.523 6 S N 3.566 119.275 115.700 0.015 0.000 2.532 6 S HA 0.152 4.632 4.470 0.016 0.000 0.301 6 S C 0.987 175.601 174.600 0.024 0.000 1.083 6 S CA -0.646 57.565 58.200 0.017 0.000 1.025 6 S CB 1.357 64.566 63.200 0.014 0.000 1.056 6 S HN -0.390 7.929 8.310 0.014 0.000 0.494 7 G N 5.523 114.339 108.800 0.028 0.000 2.990 7 G HA2 -0.378 3.605 3.960 0.039 0.000 0.225 7 G HA3 -0.378 3.609 3.960 0.045 0.000 0.225 7 G C -0.588 174.344 174.900 0.053 0.000 1.304 7 G CA 0.763 45.888 45.100 0.041 0.000 0.816 7 G HN 0.472 8.776 8.290 0.023 0.000 0.528 8 N N 0.132 118.863 118.700 0.051 0.000 2.740 8 N HA -0.294 4.476 4.740 0.051 0.000 0.248 8 N C -0.600 174.976 175.510 0.111 0.000 1.062 8 N CA 0.755 53.841 53.050 0.060 0.000 0.704 8 N CB -1.582 36.929 38.487 0.041 0.000 0.968 8 N HN 0.024 8.337 8.380 0.041 0.091 0.547 9 D N -2.747 117.730 120.400 0.129 0.000 2.369 9 D HA -0.109 4.770 4.640 0.398 0.000 0.231 9 D C 1.094 177.462 176.300 0.113 0.000 0.967 9 D CA 1.545 55.688 54.000 0.237 0.000 0.905 9 D CB 0.534 41.464 40.800 0.216 0.000 1.044 9 D HN -0.001 8.422 8.370 0.087 0.000 0.487 10 D N 0.374 120.783 120.400 0.015 0.000 2.097 10 D HA -0.254 4.308 4.640 -0.130 0.000 0.195 10 D C 1.864 178.169 176.300 0.008 0.000 0.989 10 D CA 3.663 57.637 54.000 -0.043 0.000 0.827 10 D CB -0.461 40.317 40.800 -0.036 0.000 0.966 10 D HN 0.289 8.675 8.370 0.026 0.000 0.456 11 I N -1.279 119.320 120.570 0.048 0.000 2.103 11 I HA -0.567 3.640 4.170 0.062 0.000 0.241 11 I C 1.740 177.925 176.117 0.112 0.000 1.036 11 I CA 3.544 64.886 61.300 0.070 0.000 1.300 11 I CB -0.153 37.883 38.000 0.060 0.000 1.010 11 I HN -0.239 7.999 8.210 0.046 0.000 0.406 12 I N -1.922 118.733 120.570 0.143 0.000 2.091 12 I HA -0.518 3.747 4.170 0.159 0.000 0.239 12 I C 2.030 178.258 176.117 0.184 0.000 1.061 12 I CA 3.773 65.193 61.300 0.200 0.000 1.317 12 I CB -0.392 37.804 38.000 0.327 0.000 1.031 12 I HN -0.473 7.828 8.210 0.151 0.000 0.401 13 V N -0.060 119.883 119.914 0.049 0.000 2.231 13 V HA -0.615 3.383 4.120 -0.204 0.000 0.250 13 V C 2.100 178.170 176.094 -0.041 0.000 1.058 13 V CA 3.444 65.674 62.300 -0.116 0.000 1.022 13 V CB -1.133 30.533 31.823 -0.261 0.000 0.640 13 V HN -0.751 7.466 8.190 0.045 0.000 0.445 14 N N -0.709 117.993 118.700 0.003 0.000 2.060 14 N HA -0.382 4.341 4.740 -0.028 0.000 0.195 14 N C 2.230 177.779 175.510 0.066 0.000 1.028 14 N CA 3.504 56.566 53.050 0.020 0.000 0.861 14 N CB -0.174 38.337 38.487 0.040 0.000 1.029 14 N HN 0.081 8.460 8.380 -0.002 0.000 0.428 15 W N 0.897 122.175 121.300 -0.037 0.000 2.353 15 W HA -0.357 4.297 4.660 -0.011 0.000 0.319 15 W C 1.752 178.255 176.519 -0.027 0.000 1.207 15 W CA 4.456 61.791 57.345 -0.016 0.000 1.291 15 W CB 0.132 29.599 29.460 0.011 0.000 1.159 15 W HN -0.350 7.924 8.180 0.294 0.082 0.478 16 V N -1.083 118.952 119.914 0.201 0.000 2.277 16 V HA -0.846 3.317 4.120 0.072 0.000 0.255 16 V C 2.093 178.067 176.094 -0.199 0.000 1.074 16 V CA 5.366 67.659 62.300 -0.011 0.000 1.058 16 V CB -0.508 31.227 31.823 -0.146 0.000 0.656 16 V HN 0.013 8.422 8.190 0.365 0.000 0.449 17 N N -1.661 116.940 118.700 -0.165 0.000 2.084 17 N HA -0.366 4.292 4.740 -0.137 0.000 0.190 17 N C 2.057 177.442 175.510 -0.208 0.000 1.030 17 N CA 3.874 56.830 53.050 -0.157 0.000 0.849 17 N CB 0.005 38.424 38.487 -0.114 0.000 1.012 17 N HN -0.544 7.763 8.380 -0.120 0.002 0.423 18 R N 0.139 120.481 120.500 -0.263 0.000 2.091 18 R HA -0.307 3.915 4.340 -0.196 0.000 0.238 18 R C 2.324 178.381 176.300 -0.405 0.000 1.136 18 R CA 3.520 59.441 56.100 -0.298 0.000 0.959 18 R CB -0.288 29.832 30.300 -0.301 0.000 0.856 18 R HN -0.649 7.407 8.270 -0.231 0.075 0.437 19 T N 2.037 116.178 114.554 -0.689 0.000 2.708 19 T HA -0.300 3.704 4.350 -0.577 0.000 0.266 19 T C 1.993 176.502 174.700 -0.318 0.000 1.037 19 T CA 4.917 66.617 62.100 -0.667 0.000 1.146 19 T CB -0.366 67.833 68.868 -1.115 0.000 0.865 19 T HN 0.105 7.822 8.240 -0.871 0.000 0.435 20 L N -0.277 120.799 121.223 -0.245 0.000 2.081 20 L HA -0.387 3.908 4.340 -0.075 0.000 0.212 20 L C 2.387 179.198 176.870 -0.097 0.000 1.080 20 L CA 3.294 58.064 54.840 -0.117 0.000 0.754 20 L CB -0.527 41.482 42.059 -0.083 0.000 0.893 20 L HN -0.159 7.895 8.230 -0.293 0.000 0.433 21 S N -1.830 113.796 115.700 -0.122 0.000 2.371 21 S HA -0.249 4.181 4.470 -0.068 0.000 0.224 21 S C 1.669 176.221 174.600 -0.081 0.000 1.029 21 S CA 2.802 60.948 58.200 -0.090 0.000 0.978 21 S CB 0.040 63.184 63.200 -0.093 0.000 0.833 21 S HN -0.260 7.941 8.310 -0.162 0.013 0.466 22 E N -0.418 119.716 120.200 -0.110 0.000 2.253 22 E HA -0.299 4.009 4.350 -0.070 0.000 0.202 22 E C 0.670 177.240 176.600 -0.049 0.000 1.014 22 E CA 2.388 58.738 56.400 -0.084 0.000 0.823 22 E CB 0.172 29.806 29.700 -0.111 0.000 0.736 22 E HN -0.234 7.953 8.360 -0.158 0.079 0.478 23 A N -2.981 119.814 122.820 -0.043 0.000 2.055 23 A HA 0.044 4.360 4.320 -0.007 0.000 0.205 23 A C -0.051 177.529 177.584 -0.007 0.000 1.235 23 A CA 0.219 52.249 52.037 -0.012 0.000 0.822 23 A CB 1.794 20.799 19.000 0.008 0.000 0.903 23 A HN -0.790 7.285 8.150 -0.061 0.039 0.473 24 G N -1.172 107.616 108.800 -0.020 0.000 2.953 24 G HA2 -0.258 3.685 3.960 -0.029 0.000 0.203 24 G HA3 -0.258 3.694 3.960 -0.013 0.000 0.203 24 G C -1.175 173.715 174.900 -0.016 0.000 1.094 24 G CA -0.389 44.699 45.100 -0.019 0.000 1.016 24 G HN -0.327 7.866 8.290 -0.033 0.077 0.535 25 K N 0.042 120.429 120.400 -0.022 0.000 2.118 25 K HA 0.298 4.601 4.320 -0.029 0.000 0.254 25 K C -0.606 175.970 176.600 -0.039 0.000 0.961 25 K CA -1.705 54.568 56.287 -0.024 0.000 0.876 25 K CB 1.104 33.603 32.500 -0.002 0.000 1.077 25 K HN -0.257 7.974 8.250 -0.031 0.000 0.440 26 S N 0.086 115.754 115.700 -0.053 0.000 2.583 26 S HA 0.085 4.529 4.470 -0.044 0.000 0.239 26 S C -0.872 173.704 174.600 -0.041 0.000 0.966 26 S CA -0.195 57.975 58.200 -0.050 0.000 0.973 26 S CB 0.204 63.367 63.200 -0.061 0.000 0.794 26 S HN 0.597 8.864 8.310 -0.070 0.000 0.463 27 T N -0.998 113.539 114.554 -0.030 0.000 2.893 27 T HA 0.277 4.618 4.350 -0.015 0.000 0.291 27 T C -1.437 173.256 174.700 -0.012 0.000 1.028 27 T CA -1.475 60.618 62.100 -0.012 0.000 0.995 27 T CB 2.512 71.387 68.868 0.011 0.000 1.051 27 T HN -0.468 7.661 8.240 -0.029 0.094 0.470 28 S N 0.846 116.538 115.700 -0.013 0.000 2.552 28 S HA 0.313 4.761 4.470 -0.038 0.000 0.272 28 S C -1.544 173.033 174.600 -0.038 0.000 1.150 28 S CA -0.403 57.776 58.200 -0.036 0.000 0.849 28 S CB 2.250 65.418 63.200 -0.054 0.000 1.113 28 S HN -0.127 8.180 8.310 -0.006 0.000 0.458 29 I N -4.203 116.319 120.570 -0.080 0.000 3.449 29 I HA 0.438 4.582 4.170 -0.043 0.000 0.294 29 I C -1.221 174.820 176.117 -0.127 0.000 1.163 29 I CA -1.679 59.566 61.300 -0.091 0.000 1.010 29 I CB 2.645 40.567 38.000 -0.130 0.000 1.307 29 I HN 0.203 8.344 8.210 -0.114 0.000 0.518 30 Q N -1.167 118.554 119.800 -0.132 0.000 2.384 30 Q HA 0.252 4.504 4.340 -0.147 0.000 0.264 30 Q C -0.463 175.402 176.000 -0.225 0.000 0.825 30 Q CA 0.263 55.978 55.803 -0.148 0.000 0.984 30 Q CB 2.683 31.362 28.738 -0.098 0.000 1.183 30 Q HN 0.116 8.426 8.270 -0.107 -0.104 0.537 31 S N -4.929 110.630 115.700 -0.234 0.000 2.611 31 S HA 0.205 4.276 4.470 -0.665 0.000 0.268 31 S C -0.330 174.139 174.600 -0.218 0.000 1.156 31 S CA -1.218 56.750 58.200 -0.386 0.000 0.817 31 S CB 1.436 64.479 63.200 -0.262 0.000 1.122 31 S HN -0.395 7.825 8.310 -0.149 0.000 0.466 32 F N 1.027 121.016 119.950 0.065 0.000 2.604 32 F HA -0.056 4.607 4.527 0.226 0.000 0.298 32 F C 0.244 176.098 175.800 0.089 0.000 1.131 32 F CA 1.300 59.378 58.000 0.131 0.000 1.457 32 F CB -0.212 38.862 39.000 0.124 0.000 1.095 32 F HN 0.480 8.249 8.300 -0.884 0.000 0.574 33 K N -4.306 116.185 120.400 0.153 0.000 2.361 33 K HA 0.029 4.422 4.320 0.122 0.000 0.194 33 K C -0.243 176.396 176.600 0.065 0.000 1.032 33 K CA -0.459 55.889 56.287 0.101 0.000 1.048 33 K CB 0.364 32.902 32.500 0.063 0.000 0.842 33 K HN -0.518 7.709 8.250 0.056 0.057 0.526 34 D N 0.806 121.236 120.400 0.050 0.000 2.515 34 D HA -0.177 4.471 4.640 0.013 0.000 0.232 34 D C 0.732 177.062 176.300 0.051 0.000 1.157 34 D CA 1.234 55.254 54.000 0.033 0.000 0.871 34 D CB 1.270 42.082 40.800 0.021 0.000 1.200 34 D HN -0.714 7.507 8.370 0.042 0.174 0.466 35 K N 2.237 122.657 120.400 0.033 0.000 2.520 35 K HA 0.083 4.425 4.320 0.037 0.000 0.205 35 K C -0.005 176.615 176.600 0.034 0.000 1.035 35 K CA 0.026 56.332 56.287 0.032 0.000 1.188 35 K CB -0.457 32.055 32.500 0.021 0.000 0.894 35 K HN 0.438 8.701 8.250 0.021 0.000 0.497 36 T N -6.855 107.727 114.554 0.047 0.000 2.990 36 T HA 0.112 4.484 4.350 0.037 0.000 0.249 36 T C 1.071 175.817 174.700 0.077 0.000 1.039 36 T CA 0.286 62.416 62.100 0.051 0.000 1.036 36 T CB 0.710 69.604 68.868 0.044 0.000 0.994 36 T HN -0.194 8.052 8.240 0.055 0.027 0.489 37 I N 2.430 123.065 120.570 0.108 0.000 2.614 37 I HA -0.360 3.911 4.170 0.168 0.000 0.258 37 I C 1.397 177.549 176.117 0.058 0.000 1.189 37 I CA 2.817 64.196 61.300 0.132 0.000 1.462 37 I CB -0.614 37.500 38.000 0.190 0.000 1.092 37 I HN -0.834 7.441 8.210 0.109 0.000 0.442 38 S N -1.366 114.355 115.700 0.034 0.000 2.474 38 S HA -0.188 4.458 4.470 -0.033 -0.196 0.235 38 S C 1.267 175.862 174.600 -0.007 0.000 0.997 38 S CA 2.211 60.407 58.200 -0.007 0.000 0.949 38 S CB -0.249 62.946 63.200 -0.007 0.000 0.766 38 S HN 0.335 8.627 8.310 0.045 0.046 0.517 39 S N 0.248 115.961 115.700 0.021 0.000 2.548 39 S HA -0.005 4.475 4.470 0.016 0.000 0.215 39 S C 0.033 174.657 174.600 0.040 0.000 0.976 39 S CA -0.185 58.031 58.200 0.026 0.000 0.908 39 S CB 0.180 63.399 63.200 0.031 0.000 0.781 39 S HN -0.415 7.747 8.310 0.036 0.170 0.519 40 S N -0.202 115.527 115.700 0.047 0.000 3.477 40 S HA -0.425 4.082 4.470 0.061 0.000 0.357 40 S C -0.049 174.608 174.600 0.095 0.000 1.083 40 S CA 1.365 59.602 58.200 0.062 0.000 1.042 40 S CB -1.560 61.669 63.200 0.048 0.000 0.911 40 S HN -0.200 7.945 8.310 0.043 0.191 0.490 41 L N -1.709 119.569 121.223 0.093 0.000 2.202 41 L HA -0.088 4.317 4.340 0.108 0.000 0.205 41 L C 1.197 178.139 176.870 0.119 0.000 1.083 41 L CA 2.320 57.217 54.840 0.095 0.000 0.790 41 L CB 0.046 42.138 42.059 0.055 0.000 0.942 41 L HN -0.810 7.439 8.230 0.083 0.031 0.452 42 A N -2.087 120.816 122.820 0.138 0.000 2.067 42 A HA -0.111 4.283 4.320 0.124 0.000 0.217 42 A C 1.370 179.100 177.584 0.245 0.000 1.156 42 A CA 2.362 54.501 52.037 0.168 0.000 0.683 42 A CB -0.559 18.544 19.000 0.172 0.000 0.808 42 A HN 0.193 8.424 8.150 0.135 0.000 0.455 43 V N -2.479 117.575 119.914 0.234 0.000 2.379 43 V HA -0.336 3.970 4.120 0.311 0.000 0.245 43 V C 1.631 177.824 176.094 0.164 0.000 1.044 43 V CA 3.095 65.511 62.300 0.195 0.000 1.036 43 V CB -0.600 31.244 31.823 0.035 0.000 0.664 43 V HN -0.428 7.848 8.190 0.192 0.029 0.453 44 V N 1.118 121.133 119.914 0.168 0.000 2.307 44 V HA -0.491 3.716 4.120 0.145 0.000 0.245 44 V C 1.507 177.731 176.094 0.217 0.000 1.045 44 V CA 5.257 67.671 62.300 0.191 0.000 1.024 44 V CB -0.220 31.757 31.823 0.257 0.000 0.651 44 V HN -0.856 7.433 8.190 0.166 0.000 0.449 45 D N -1.692 118.859 120.400 0.252 0.000 2.265 45 D HA -0.247 4.623 4.640 0.384 0.000 0.208 45 D C 1.690 178.090 176.300 0.167 0.000 0.977 45 D CA 3.348 57.498 54.000 0.250 0.000 0.871 45 D CB -0.153 40.742 40.800 0.159 0.000 0.925 45 D HN -0.657 7.851 8.370 0.229 0.000 0.485 46 L N -0.554 120.766 121.223 0.161 0.000 2.034 46 L HA -0.258 4.134 4.340 0.086 0.000 0.203 46 L C 1.152 178.104 176.870 0.136 0.000 1.074 46 L CA 3.026 57.953 54.840 0.145 0.000 0.748 46 L CB -0.069 42.133 42.059 0.238 0.000 0.905 46 L HN -0.884 7.296 8.230 0.185 0.160 0.439 47 I N -1.271 119.381 120.570 0.137 0.000 2.113 47 I HA -0.734 3.508 4.170 0.121 0.000 0.242 47 I C 1.586 177.746 176.117 0.073 0.000 1.057 47 I CA 4.718 66.077 61.300 0.099 0.000 1.314 47 I CB -0.601 37.431 38.000 0.054 0.000 1.022 47 I HN -0.590 7.707 8.210 0.145 0.000 0.408 48 D N 0.115 120.552 120.400 0.062 0.000 2.137 48 D HA -0.400 4.385 4.640 0.007 -0.141 0.189 48 D C 1.370 177.699 176.300 0.049 0.000 0.998 48 D CA 3.238 57.261 54.000 0.038 0.000 0.839 48 D CB -0.237 40.595 40.800 0.053 0.000 0.962 48 D HN -0.623 7.796 8.370 0.079 -0.002 0.446 49 A N -0.091 122.763 122.820 0.057 0.000 1.929 49 A HA -0.258 4.078 4.320 0.027 0.000 0.221 49 A C 1.233 178.844 177.584 0.045 0.000 1.211 49 A CA 2.411 54.467 52.037 0.032 0.000 0.657 49 A CB -0.350 18.644 19.000 -0.010 0.000 0.827 49 A HN -0.342 7.851 8.150 0.071 0.000 0.462 50 I N -3.027 117.589 120.570 0.076 0.000 2.141 50 I HA -0.251 3.980 4.170 0.101 0.000 0.236 50 I C 1.167 177.321 176.117 0.061 0.000 1.071 50 I CA 2.160 63.517 61.300 0.095 0.000 1.345 50 I CB 0.614 38.699 38.000 0.141 0.000 1.066 50 I HN -0.638 7.528 8.210 0.087 0.097 0.406 51 Q N -0.532 119.297 119.800 0.047 0.000 2.644 51 Q HA 0.523 4.879 4.340 0.026 0.000 0.245 51 Q C -2.309 173.697 176.000 0.010 0.000 1.064 51 Q CA -3.767 52.051 55.803 0.025 0.000 0.860 51 Q CB 0.933 29.681 28.738 0.017 0.000 1.145 51 Q HN -0.325 7.977 8.270 0.054 0.000 0.515 52 P HA -0.158 4.385 4.420 -0.009 -0.128 0.273 52 P C 0.713 178.007 177.300 -0.010 0.000 1.250 52 P CA -0.127 62.974 63.100 0.001 0.000 0.793 52 P CB 0.656 32.364 31.700 0.014 0.000 1.011 53 G N 0.755 109.542 108.800 -0.022 0.000 2.304 53 G HA2 -0.448 3.501 3.960 -0.019 0.000 0.252 53 G HA3 -0.448 3.506 3.960 -0.010 0.000 0.252 53 G C 0.763 175.646 174.900 -0.029 0.000 1.014 53 G CA 0.345 45.433 45.100 -0.020 0.000 0.619 53 G HN 0.663 8.935 8.290 -0.031 0.000 0.525 54 C N -0.066 119.212 119.300 -0.036 0.000 2.527 54 C HA 0.131 4.576 4.460 -0.026 0.000 0.280 54 C C 0.408 175.369 174.990 -0.048 0.000 1.353 54 C CA 0.146 59.141 59.018 -0.038 0.000 1.749 54 C CB 1.537 29.252 27.740 -0.041 0.000 2.088 54 C HN -0.478 7.611 8.230 -0.034 0.121 0.508 55 I N 2.742 123.261 120.570 -0.086 0.000 2.436 55 I HA -0.145 4.017 4.170 -0.013 0.000 0.289 55 I C -1.299 174.683 176.117 -0.225 0.000 1.083 55 I CA -0.333 60.892 61.300 -0.125 0.000 1.372 55 I CB -1.379 36.491 38.000 -0.216 0.000 1.408 55 I HN -0.244 7.914 8.210 -0.087 0.000 0.516 56 N N 8.621 127.293 118.700 -0.047 0.000 2.511 56 N HA 0.208 4.846 4.740 -0.169 0.000 0.249 56 N C 0.093 175.519 175.510 -0.141 0.000 0.971 56 N CA -1.726 51.264 53.050 -0.099 0.000 0.938 56 N CB 1.060 39.562 38.487 0.025 0.000 1.131 56 N HN -0.146 8.367 8.380 0.221 0.000 0.505 57 Y N 3.972 124.279 120.300 0.012 0.000 2.242 57 Y HA -0.269 4.257 4.550 -0.039 0.000 0.291 57 Y C 0.266 176.123 175.900 -0.071 0.000 1.137 57 Y CA 1.914 59.997 58.100 -0.029 0.000 1.181 57 Y CB -0.050 38.408 38.460 -0.004 0.000 0.989 57 Y HN 0.467 8.569 8.280 -0.296 0.000 0.527 58 D N -3.076 117.376 120.400 0.087 0.000 2.218 58 D HA -0.239 4.426 4.640 0.042 0.000 0.194 58 D C 0.986 177.264 176.300 -0.038 0.000 1.007 58 D CA 2.437 56.451 54.000 0.024 0.000 0.879 58 D CB -0.416 40.391 40.800 0.012 0.000 0.918 58 D HN 0.090 8.503 8.370 0.095 0.014 0.449 59 L N -4.511 116.639 121.223 -0.122 0.000 2.253 59 L HA -0.068 4.190 4.340 -0.137 0.000 0.205 59 L C 0.406 177.126 176.870 -0.249 0.000 1.078 59 L CA 0.399 55.107 54.840 -0.220 0.000 0.805 59 L CB 0.786 42.619 42.059 -0.377 0.000 0.963 59 L HN -0.879 7.245 8.230 -0.134 0.025 0.459 60 V N -0.456 119.308 119.914 -0.250 0.000 2.540 60 V HA -0.249 3.752 4.120 -0.199 0.000 0.297 60 V C -0.213 175.863 176.094 -0.030 0.000 1.024 60 V CA 0.773 62.996 62.300 -0.128 0.000 1.105 60 V CB -0.008 31.844 31.823 0.049 0.000 0.938 60 V HN -0.856 7.103 8.190 -0.236 0.089 0.482 61 K N 6.126 126.511 120.400 -0.024 0.000 2.118 61 K HA 0.008 4.320 4.320 -0.014 0.000 0.240 61 K C -0.934 175.668 176.600 0.003 0.000 1.035 61 K CA -0.453 55.829 56.287 -0.008 0.000 0.899 61 K CB 1.343 33.841 32.500 -0.003 0.000 1.085 61 K HN 0.190 8.421 8.250 -0.031 0.000 0.498 62 S N -2.105 113.593 115.700 -0.003 0.000 2.552 62 S HA 0.084 4.553 4.470 -0.002 0.000 0.272 62 S C -0.462 174.133 174.600 -0.008 0.000 1.150 62 S CA -0.216 57.979 58.200 -0.008 0.000 0.849 62 S CB 2.514 65.698 63.200 -0.027 0.000 1.113 62 S HN -0.122 8.185 8.310 -0.004 0.000 0.458 63 G N 2.395 111.191 108.800 -0.007 0.000 2.496 63 G HA2 -0.323 3.632 3.960 -0.007 0.000 0.243 63 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.243 63 G C -0.866 174.035 174.900 0.001 0.000 1.176 63 G CA -0.265 44.832 45.100 -0.005 0.000 0.940 63 G HN 0.189 8.474 8.290 -0.007 0.000 0.573 64 N N 5.079 123.780 118.700 0.002 0.000 2.406 64 N HA -0.008 4.736 4.740 0.007 0.000 0.269 64 N C -0.691 174.825 175.510 0.010 0.000 1.210 64 N CA 0.116 53.170 53.050 0.006 0.000 0.966 64 N CB -0.714 37.776 38.487 0.005 0.000 1.293 64 N HN 0.114 8.494 8.380 -0.001 0.000 0.491 65 L N 5.716 126.947 121.223 0.014 0.000 2.259 65 L HA 0.070 4.585 4.340 0.019 -0.164 0.288 65 L C 0.046 176.932 176.870 0.026 0.000 1.051 65 L CA -0.746 54.106 54.840 0.020 0.000 0.824 65 L CB -0.444 41.627 42.059 0.021 0.000 1.206 65 L HN -0.291 7.947 8.230 0.013 0.000 0.429 66 T N 3.749 118.321 114.554 0.029 0.000 2.802 66 T HA -0.105 4.264 4.350 0.030 0.000 0.305 66 T C 1.272 176.005 174.700 0.055 0.000 1.053 66 T CA -0.625 61.495 62.100 0.034 0.000 1.058 66 T CB 2.636 71.521 68.868 0.028 0.000 0.988 66 T HN -0.198 8.307 8.240 0.025 -0.250 0.539 67 E N 3.566 123.803 120.200 0.063 0.000 2.164 67 E HA -0.468 3.953 4.350 0.118 0.000 0.206 67 E C 1.592 178.284 176.600 0.153 0.000 1.032 67 E CA 3.326 59.791 56.400 0.107 0.000 0.832 67 E CB -0.469 29.281 29.700 0.083 0.000 0.742 67 E HN 0.513 8.902 8.360 0.048 0.000 0.460 68 D N -0.865 119.587 120.400 0.087 0.000 2.123 68 D HA -0.147 4.531 4.640 0.065 0.000 0.200 68 D C 1.953 178.311 176.300 0.097 0.000 0.976 68 D CA 2.857 56.901 54.000 0.073 0.000 0.831 68 D CB -0.412 40.407 40.800 0.031 0.000 0.974 68 D HN -0.306 8.086 8.370 0.059 0.014 0.469 69 D N 0.359 120.801 120.400 0.071 0.000 2.088 69 D HA -0.316 4.354 4.640 0.050 0.000 0.191 69 D C 2.092 178.435 176.300 0.071 0.000 0.992 69 D CA 2.994 57.029 54.000 0.058 0.000 0.831 69 D CB -0.249 40.572 40.800 0.036 0.000 0.973 69 D HN -0.165 8.155 8.370 0.058 0.085 0.447 70 K N -0.615 119.823 120.400 0.062 0.000 2.071 70 K HA -0.487 3.843 4.320 0.017 0.000 0.217 70 K C 2.340 178.949 176.600 0.015 0.000 1.054 70 K CA 3.584 59.886 56.287 0.025 0.000 0.937 70 K CB -0.174 32.324 32.500 -0.003 0.000 0.719 70 K HN -0.078 8.209 8.250 0.061 0.000 0.454 71 H N -1.768 117.316 119.070 0.024 0.000 2.319 71 H HA -0.279 4.292 4.556 0.025 0.000 0.299 71 H C 2.385 177.734 175.328 0.035 0.000 1.092 71 H CA 4.248 60.312 56.048 0.026 0.000 1.302 71 H CB -0.021 29.753 29.762 0.020 0.000 1.373 71 H HN -0.772 7.645 8.280 0.222 -0.004 0.497 72 N N -0.543 118.253 118.700 0.161 0.000 2.036 72 N HA -0.409 4.400 4.740 0.115 0.000 0.195 72 N C 2.321 177.891 175.510 0.100 0.000 1.037 72 N CA 3.548 56.662 53.050 0.108 0.000 0.855 72 N CB -0.344 38.185 38.487 0.069 0.000 1.033 72 N HN -0.313 8.098 8.380 0.169 0.070 0.423 73 N N 0.599 119.345 118.700 0.076 0.000 2.036 73 N HA -0.403 4.382 4.740 0.075 0.000 0.195 73 N C 1.718 177.295 175.510 0.111 0.000 1.037 73 N CA 3.310 56.409 53.050 0.081 0.000 0.855 73 N CB -0.476 38.045 38.487 0.056 0.000 1.033 73 N HN 0.152 8.572 8.380 0.067 0.000 0.423 74 A N 0.939 123.798 122.820 0.065 0.000 1.865 74 A HA -0.479 3.862 4.320 0.036 0.000 0.217 74 A C 1.721 179.346 177.584 0.068 0.000 1.191 74 A CA 3.218 55.278 52.037 0.039 0.000 0.623 74 A CB -0.556 18.429 19.000 -0.025 0.000 0.826 74 A HN -0.137 8.038 8.150 0.041 0.000 0.444 75 K N -1.199 119.255 120.400 0.090 0.000 2.097 75 K HA -0.478 3.881 4.320 0.065 0.000 0.214 75 K C 2.044 178.710 176.600 0.111 0.000 1.052 75 K CA 3.477 59.822 56.287 0.096 0.000 0.932 75 K CB -0.214 32.355 32.500 0.116 0.000 0.716 75 K HN -0.171 8.136 8.250 0.094 0.000 0.455 76 Y N -0.866 119.445 120.300 0.017 0.000 2.114 76 Y HA -0.492 4.064 4.550 0.010 0.000 0.284 76 Y C 1.367 177.270 175.900 0.005 0.000 1.143 76 Y CA 3.285 61.393 58.100 0.012 0.000 1.135 76 Y CB -0.125 38.347 38.460 0.019 0.000 0.980 76 Y HN -0.589 7.844 8.280 0.262 0.005 0.499 77 A N -1.655 121.228 122.820 0.105 0.000 1.892 77 A HA -0.518 3.806 4.320 0.008 0.000 0.218 77 A C 1.508 179.055 177.584 -0.062 0.000 1.188 77 A CA 3.343 55.389 52.037 0.015 0.000 0.631 77 A CB -0.801 18.224 19.000 0.042 0.000 0.822 77 A HN -0.435 7.833 8.150 0.197 0.000 0.447 78 V N -1.298 118.588 119.914 -0.048 0.000 2.220 78 V HA -0.656 3.422 4.120 -0.069 0.000 0.246 78 V C 2.024 178.070 176.094 -0.081 0.000 1.049 78 V CA 4.330 66.594 62.300 -0.060 0.000 1.003 78 V CB -1.059 30.743 31.823 -0.035 0.000 0.634 78 V HN 0.143 8.322 8.190 -0.014 0.003 0.444 79 S N -0.013 115.628 115.700 -0.098 0.000 2.378 79 S HA -0.525 3.899 4.470 -0.078 0.000 0.229 79 S C 2.483 176.991 174.600 -0.153 0.000 1.052 79 S CA 3.347 61.473 58.200 -0.123 0.000 1.084 79 S CB -0.146 62.958 63.200 -0.161 0.000 0.950 79 S HN -0.548 7.715 8.310 -0.079 0.000 0.440 80 M N -0.058 119.403 119.600 -0.231 0.000 2.084 80 M HA -0.371 3.991 4.480 -0.196 0.000 0.259 80 M C 2.035 178.274 176.300 -0.103 0.000 1.072 80 M CA 1.681 56.863 55.300 -0.197 0.000 1.107 80 M CB -1.672 30.786 32.600 -0.237 0.000 1.299 80 M HN -0.390 7.716 8.290 -0.307 0.000 0.413 81 A N -0.803 121.968 122.820 -0.080 0.000 1.929 81 A HA -0.473 3.831 4.320 -0.027 0.000 0.221 81 A C 1.419 178.980 177.584 -0.039 0.000 1.211 81 A CA 3.152 55.160 52.037 -0.047 0.000 0.657 81 A CB -0.473 18.494 19.000 -0.055 0.000 0.827 81 A HN 0.260 8.354 8.150 -0.094 0.000 0.462 82 R N -4.602 115.871 120.500 -0.044 0.000 2.119 82 R HA -0.257 4.076 4.340 -0.012 0.000 0.222 82 R C 2.336 178.619 176.300 -0.029 0.000 1.088 82 R CA 2.054 58.139 56.100 -0.025 0.000 0.984 82 R CB -0.240 30.050 30.300 -0.017 0.000 0.884 82 R HN -0.304 7.930 8.270 -0.057 0.002 0.447 83 R N 0.537 121.007 120.500 -0.049 0.000 2.091 83 R HA -0.221 4.095 4.340 -0.041 0.000 0.238 83 R C 2.135 178.415 176.300 -0.033 0.000 1.136 83 R CA 2.820 58.891 56.100 -0.049 0.000 0.959 83 R CB 0.095 30.349 30.300 -0.077 0.000 0.856 83 R HN 0.057 8.072 8.270 -0.067 0.215 0.437 84 I N -9.015 111.537 120.570 -0.030 0.000 3.291 84 I HA 0.034 4.195 4.170 -0.014 0.000 0.279 84 I C -0.085 176.028 176.117 -0.007 0.000 1.294 84 I CA 0.110 61.402 61.300 -0.015 0.000 1.428 84 I CB -0.037 37.960 38.000 -0.006 0.000 1.070 84 I HN -0.398 7.789 8.210 -0.038 0.000 0.478 85 G N 1.466 110.261 108.800 -0.009 0.000 2.788 85 G HA2 -0.237 3.786 3.960 -0.001 0.000 0.249 85 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.249 85 G C -1.167 173.733 174.900 -0.000 0.000 1.008 85 G CA 0.214 45.312 45.100 -0.003 0.000 1.220 85 G HN -0.503 7.561 8.290 -0.015 0.217 0.506 86 A N 2.398 125.218 122.820 0.000 0.000 2.676 86 A HA 0.155 4.471 4.320 -0.007 0.000 0.297 86 A C -0.594 176.991 177.584 0.001 0.000 1.132 86 A CA -1.777 50.257 52.037 -0.005 0.000 0.972 86 A CB 0.672 19.665 19.000 -0.012 0.000 1.197 86 A HN -0.228 7.923 8.150 0.001 0.000 0.524 87 R N -1.985 118.529 120.500 0.024 0.000 3.358 87 R HA -0.242 4.147 4.340 0.082 0.000 0.248 87 R C -1.801 174.553 176.300 0.091 0.000 0.981 87 R CA 0.543 56.682 56.100 0.064 0.000 0.662 87 R CB -0.916 29.410 30.300 0.044 0.000 1.037 87 R HN -0.113 8.104 8.270 0.019 0.064 0.460 88 V N -0.837 119.115 119.914 0.063 0.000 2.443 88 V HA 0.149 4.192 4.120 -0.128 0.000 0.293 88 V C -1.295 174.821 176.094 0.036 0.000 1.021 88 V CA -1.840 60.441 62.300 -0.032 0.000 0.848 88 V CB 0.891 32.656 31.823 -0.096 0.000 0.998 88 V HN -0.354 7.856 8.190 0.053 0.012 0.424 89 Y N 4.102 124.373 120.300 -0.047 0.000 2.722 89 Y HA 0.245 4.772 4.550 -0.040 0.000 0.314 89 Y C -0.829 175.045 175.900 -0.042 0.000 1.008 89 Y CA -2.380 55.695 58.100 -0.041 0.000 1.294 89 Y CB -0.625 37.815 38.460 -0.033 0.000 1.231 89 Y HN 0.017 7.890 8.280 -0.679 0.000 0.558 90 A N 1.315 124.024 122.820 -0.184 0.000 2.332 90 A HA -0.032 4.171 4.320 -0.194 0.000 0.258 90 A C -1.219 176.325 177.584 -0.068 0.000 1.087 90 A CA -0.585 51.351 52.037 -0.168 0.000 0.802 90 A CB 1.170 20.049 19.000 -0.202 0.000 1.042 90 A HN -0.268 7.702 8.150 -0.185 0.070 0.489 91 L N -1.004 120.188 121.223 -0.052 0.000 2.379 91 L HA 0.421 4.761 4.340 -0.001 0.000 0.269 91 L C 0.048 176.904 176.870 -0.024 0.000 1.084 91 L CA -3.510 51.321 54.840 -0.016 0.000 0.802 91 L CB -0.031 42.030 42.059 0.004 0.000 1.175 91 L HN 0.193 8.382 8.230 -0.068 0.000 0.448 92 P HA -0.074 4.331 4.420 -0.025 0.000 0.234 92 P C 0.713 178.009 177.300 -0.006 0.000 1.167 92 P CA 1.531 64.633 63.100 0.003 0.000 0.763 92 P CB 0.237 31.965 31.700 0.047 0.000 0.835 93 E N -0.635 119.579 120.200 0.023 0.000 2.060 93 E HA -0.228 4.129 4.350 0.012 0.000 0.189 93 E C 1.790 178.369 176.600 -0.036 0.000 0.974 93 E CA 3.373 59.791 56.400 0.029 0.000 0.808 93 E CB -0.520 29.239 29.700 0.098 0.000 0.768 93 E HN 0.255 8.558 8.360 0.029 0.074 0.453 94 D N 0.208 120.590 120.400 -0.031 0.000 2.203 94 D HA -0.289 4.335 4.640 -0.026 0.000 0.199 94 D C 2.138 178.404 176.300 -0.057 0.000 0.997 94 D CA 3.571 57.546 54.000 -0.042 0.000 0.863 94 D CB -0.657 40.110 40.800 -0.056 0.000 0.928 94 D HN -0.308 8.049 8.370 -0.021 0.000 0.458 95 L N -2.264 118.911 121.223 -0.080 0.000 2.056 95 L HA -0.304 3.995 4.340 -0.069 0.000 0.207 95 L C 1.861 178.678 176.870 -0.089 0.000 1.078 95 L CA 3.078 57.868 54.840 -0.083 0.000 0.749 95 L CB -0.258 41.744 42.059 -0.094 0.000 0.901 95 L HN -0.652 7.502 8.230 -0.079 0.028 0.433 96 V N -0.624 119.191 119.914 -0.164 0.000 2.287 96 V HA -0.395 3.608 4.120 -0.195 0.000 0.248 96 V C 1.415 177.446 176.094 -0.105 0.000 1.053 96 V CA 2.643 64.809 62.300 -0.224 0.000 1.027 96 V CB -0.450 31.043 31.823 -0.551 0.000 0.646 96 V HN -0.458 7.533 8.190 -0.186 0.087 0.447 97 E N -4.068 116.091 120.200 -0.067 0.000 2.427 97 E HA -0.073 4.271 4.350 -0.011 0.000 0.196 97 E C 0.255 176.856 176.600 0.001 0.000 1.028 97 E CA 0.287 56.677 56.400 -0.017 0.000 0.864 97 E CB 0.741 30.441 29.700 -0.000 0.000 0.813 97 E HN -0.661 7.653 8.360 -0.078 0.000 0.514 98 V N -3.274 116.639 119.914 -0.001 0.000 6.110 98 V HA -0.482 3.706 4.120 0.038 -0.046 0.322 98 V C -1.582 174.541 176.094 0.048 0.000 0.518 98 V CA 0.661 62.983 62.300 0.036 0.000 0.655 98 V CB -3.009 28.848 31.823 0.055 0.000 0.283 98 V HN -0.486 7.499 8.190 -0.025 0.190 0.990 99 K N 1.896 122.309 120.400 0.023 0.000 2.349 99 K HA 0.137 4.477 4.320 0.033 0.000 0.288 99 K C -1.132 175.487 176.600 0.032 0.000 1.058 99 K CA -1.260 55.041 56.287 0.022 0.000 0.953 99 K CB -0.197 32.302 32.500 -0.002 0.000 0.997 99 K HN -0.231 8.020 8.250 0.001 0.000 0.477 100 P HA 0.019 4.530 4.420 0.152 0.000 0.239 100 P C -0.913 176.381 177.300 -0.010 0.000 1.184 100 P CA 1.034 64.190 63.100 0.093 0.000 0.760 100 P CB 0.120 31.910 31.700 0.149 0.000 0.884 101 K N -4.422 115.962 120.400 -0.027 0.000 2.076 101 K HA -0.034 4.255 4.320 -0.052 0.000 0.204 101 K C 0.958 177.493 176.600 -0.109 0.000 1.051 101 K CA 1.729 57.982 56.287 -0.056 0.000 0.949 101 K CB -0.080 32.399 32.500 -0.035 0.000 0.726 101 K HN -0.018 8.130 8.250 -0.009 0.097 0.443 102 M N -3.373 116.158 119.600 -0.115 0.000 2.653 102 M HA 0.156 4.525 4.480 -0.185 0.000 0.259 102 M C 1.458 177.639 176.300 -0.198 0.000 1.244 102 M CA 0.679 55.882 55.300 -0.162 0.000 1.163 102 M CB 1.956 34.471 32.600 -0.142 0.000 1.309 102 M HN -0.714 7.526 8.290 -0.083 0.000 0.509 103 V N 0.952 120.775 119.914 -0.153 0.000 3.078 103 V HA -0.481 3.513 4.120 -0.210 0.000 0.265 103 V C 1.517 177.465 176.094 -0.244 0.000 1.122 103 V CA 3.754 65.969 62.300 -0.142 0.000 1.141 103 V CB -1.052 30.787 31.823 0.026 0.000 0.735 103 V HN 0.318 8.447 8.190 -0.101 0.000 0.498 104 M N -1.299 118.007 119.600 -0.490 0.000 2.193 104 M HA -0.275 2.727 4.480 -2.464 0.000 0.265 104 M C 1.324 177.249 176.300 -0.625 0.000 1.071 104 M CA 3.988 58.600 55.300 -1.146 0.000 1.140 104 M CB -0.464 31.602 32.600 -0.889 0.000 1.369 104 M HN -0.110 7.910 8.290 -0.339 0.067 0.423 105 T N 1.351 115.690 114.554 -0.358 0.000 2.851 105 T HA -0.249 3.980 4.350 -0.202 0.000 0.262 105 T C 1.927 176.516 174.700 -0.186 0.000 1.043 105 T CA 3.730 65.690 62.100 -0.233 0.000 1.140 105 T CB -0.113 68.625 68.868 -0.216 0.000 0.872 105 T HN -0.793 7.246 8.240 -0.335 0.000 0.446 106 V N 1.797 121.568 119.914 -0.238 0.000 2.428 106 V HA -0.450 3.539 4.120 -0.218 0.000 0.255 106 V C 2.035 177.999 176.094 -0.216 0.000 1.080 106 V CA 3.843 65.985 62.300 -0.263 0.000 1.083 106 V CB -0.224 31.379 31.823 -0.367 0.000 0.665 106 V HN -0.145 7.886 8.190 -0.266 0.000 0.461 107 F N -2.373 117.549 119.950 -0.047 0.000 2.387 107 F HA -0.119 4.468 4.527 0.099 0.000 0.294 107 F C 0.980 176.786 175.800 0.010 0.000 1.093 107 F CA 2.535 60.571 58.000 0.059 0.000 1.420 107 F CB -0.727 38.386 39.000 0.189 0.000 1.086 107 F HN -0.733 7.501 8.300 -0.054 0.033 0.531 108 A N 0.386 123.270 122.820 0.106 0.000 1.855 108 A HA -0.218 4.084 4.320 -0.030 0.000 0.215 108 A C 1.779 179.306 177.584 -0.096 0.000 1.191 108 A CA 3.158 55.181 52.037 -0.023 0.000 0.613 108 A CB -0.699 18.266 19.000 -0.059 0.000 0.829 108 A HN -0.656 7.419 8.150 0.048 0.104 0.442 109 C N -3.574 115.677 119.300 -0.082 0.000 2.385 109 C HA -0.451 3.956 4.460 -0.088 0.000 0.275 109 C C 1.989 176.930 174.990 -0.082 0.000 1.199 109 C CA 3.536 62.504 59.018 -0.084 0.000 1.782 109 C CB -1.256 26.437 27.740 -0.079 0.000 2.068 109 C HN 0.290 8.364 8.230 -0.082 0.106 0.471 110 L N -0.371 120.828 121.223 -0.041 0.000 2.012 110 L HA -0.387 3.966 4.340 0.022 0.000 0.210 110 L C 2.532 179.314 176.870 -0.148 0.000 1.073 110 L CA 2.475 57.321 54.840 0.009 0.000 0.748 110 L CB -0.635 41.528 42.059 0.174 0.000 0.891 110 L HN -0.816 7.399 8.230 -0.013 0.008 0.431 111 M N -0.472 118.841 119.600 -0.479 0.000 2.089 111 M HA -0.517 2.537 4.480 -2.375 0.000 0.257 111 M C 1.803 177.744 176.300 -0.598 0.000 1.071 111 M CA 3.285 57.849 55.300 -1.226 0.000 1.096 111 M CB -0.295 31.545 32.600 -1.266 0.000 1.330 111 M HN -0.639 7.392 8.290 -0.309 0.073 0.403 112 G N -2.656 105.943 108.800 -0.335 0.000 2.764 112 G HA2 -0.502 3.345 3.960 -0.188 0.000 0.219 112 G HA3 -0.502 3.378 3.960 -0.134 0.000 0.219 112 G C 1.056 175.887 174.900 -0.114 0.000 1.259 112 G CA 1.967 46.955 45.100 -0.186 0.000 0.793 112 G HN -0.502 7.606 8.290 -0.304 0.000 0.633 113 R N 0.613 121.074 120.500 -0.065 0.000 2.119 113 R HA -0.299 4.038 4.340 -0.005 0.000 0.246 113 R C 2.370 178.691 176.300 0.036 0.000 1.146 113 R CA 1.744 57.842 56.100 -0.005 0.000 0.962 113 R CB -0.474 29.837 30.300 0.019 0.000 0.863 113 R HN -0.704 7.523 8.270 -0.071 0.000 0.442 114 G N -1.009 107.832 108.800 0.069 0.000 2.620 114 G HA2 -0.212 3.885 3.960 0.229 0.000 0.180 114 G HA3 -0.212 4.025 3.960 0.463 0.000 0.180 114 G C -0.635 174.367 174.900 0.171 0.000 1.545 114 G CA 0.124 45.362 45.100 0.229 0.000 0.866 114 G HN -0.507 7.706 8.290 0.006 0.080 0.432 115 M N -1.268 118.463 119.600 0.219 0.000 2.336 115 M HA -0.280 4.319 4.480 0.200 0.000 0.371 115 M C -1.083 175.242 176.300 0.043 0.000 1.542 115 M CA 0.489 55.882 55.300 0.156 0.000 0.959 115 M CB 0.159 32.853 32.600 0.156 0.000 2.033 115 M HN -0.360 8.125 8.290 0.326 0.000 0.472 116 K N 3.195 123.627 120.400 0.053 0.000 2.313 116 K HA -0.008 4.317 4.320 0.007 0.000 0.197 116 K C 0.091 176.703 176.600 0.020 0.000 1.061 116 K CA 0.788 57.090 56.287 0.025 0.000 0.980 116 K CB 1.126 33.644 32.500 0.030 0.000 0.888 116 K HN 0.262 8.558 8.250 0.076 0.000 0.502 117 R N -1.425 119.095 120.500 0.033 0.000 2.765 117 R HA 0.050 4.402 4.340 0.020 0.000 0.277 117 R C -2.573 173.750 176.300 0.039 0.000 1.028 117 R CA -0.495 55.621 56.100 0.028 0.000 0.860 117 R CB 0.570 30.882 30.300 0.021 0.000 1.270 117 R HN -0.640 7.659 8.270 0.049 0.000 0.484 118 V N 1.005 120.939 119.914 0.033 0.000 2.789 118 V HA 0.298 4.441 4.120 0.038 0.000 0.300 118 V C -1.590 174.520 176.094 0.027 0.000 1.184 118 V CA -0.004 62.318 62.300 0.036 0.000 0.930 118 V CB 1.739 33.591 31.823 0.048 0.000 1.041 118 V HN 0.060 8.265 8.190 0.025 0.000 0.430 119 S N 6.499 122.213 115.700 0.024 0.000 2.571 119 S HA 0.466 4.947 4.470 0.018 0.000 0.284 119 S C -0.655 173.955 174.600 0.017 0.000 1.128 119 S CA -0.119 58.092 58.200 0.018 0.000 0.970 119 S CB 1.675 64.885 63.200 0.015 0.000 1.039 119 S HN 0.231 8.556 8.310 0.025 0.000 0.485 120 G N 2.114 110.923 108.800 0.015 0.000 2.932 120 G HA2 0.423 4.391 3.960 0.014 0.000 0.283 120 G HA3 0.423 4.391 3.960 0.014 0.000 0.283 120 G C -2.220 172.686 174.900 0.011 0.000 1.336 120 G CA -1.186 43.922 45.100 0.013 0.000 1.056 120 G HN -0.008 8.291 8.290 0.015 0.000 0.522 121 P HA 0.168 4.592 4.420 0.007 0.000 0.270 121 P C -0.414 176.890 177.300 0.007 0.000 1.242 121 P CA -0.064 63.040 63.100 0.007 0.000 0.768 121 P CB 1.051 32.755 31.700 0.007 0.000 0.820 122 S N 4.998 120.702 115.700 0.006 0.000 2.372 122 S HA -0.308 4.166 4.470 0.006 0.000 0.227 122 S C 0.716 175.319 174.600 0.005 0.000 1.044 122 S CA 1.659 59.862 58.200 0.006 0.000 1.050 122 S CB 0.216 63.420 63.200 0.005 0.000 0.901 122 S HN 0.275 8.589 8.310 0.006 0.000 0.447 123 S N -0.001 115.702 115.700 0.005 0.000 2.549 123 S HA 0.093 4.565 4.470 0.004 0.000 0.280 123 S C -0.536 174.067 174.600 0.004 0.000 1.109 123 S CA -0.078 58.125 58.200 0.004 0.000 0.905 123 S CB 0.826 64.028 63.200 0.004 0.000 1.081 123 S HN -0.603 7.710 8.310 0.005 0.000 0.477 124 G N 0.000 108.802 108.800 0.003 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 124 G CA 0.000 45.102 45.100 0.003 0.000 0.502 124 G HN 0.000 8.292 8.290 0.003 0.000 0.925