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 1v5k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQRR HDMLAWINES LQLNLTKIEQ LCSGAAYCQF MDMLFPGSIA DATA SEQUENCE LKKVKFQAKL EHEYIQNFKI LQAGFKRMGV DKIIPVDKLV KGKFQDNFEF DATA SEQUENCE VQWFKKFFDS GPSSG 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 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 S N -0.488 115.202 115.700 -0.015 0.000 3.657 2 S HA -0.250 4.211 4.470 -0.015 0.000 0.793 2 S C 0.389 174.974 174.600 -0.025 0.000 1.375 2 S CA 0.089 58.278 58.200 -0.019 0.000 1.212 2 S CB 0.610 63.796 63.200 -0.022 0.000 0.468 2 S HN 0.258 8.562 8.310 -0.011 0.000 0.550 3 S N 0.313 115.995 115.700 -0.029 0.000 3.844 3 S HA -0.468 3.979 4.470 -0.039 0.000 0.256 3 S C -0.143 174.443 174.600 -0.023 0.000 1.740 3 S CA 1.408 59.585 58.200 -0.040 0.000 3.913 3 S CB -0.231 62.927 63.200 -0.070 0.000 0.658 3 S HN 0.483 8.779 8.310 -0.025 0.000 0.463 4 G N 2.749 111.539 108.800 -0.018 0.000 2.416 4 G HA2 -0.187 3.774 3.960 0.002 0.000 0.203 4 G HA3 -0.187 3.774 3.960 0.002 0.000 0.203 4 G C -2.144 172.761 174.900 0.008 0.000 1.227 4 G CA -0.386 44.713 45.100 -0.001 0.000 1.041 4 G HN 0.085 8.327 8.290 -0.022 0.036 0.546 5 S N 0.381 116.094 115.700 0.021 0.000 2.467 5 S HA 0.149 4.643 4.470 0.040 0.000 0.320 5 S C -1.051 173.574 174.600 0.041 0.000 0.940 5 S CA 0.861 59.083 58.200 0.038 0.000 0.896 5 S CB -0.023 63.206 63.200 0.049 0.000 1.172 5 S HN -0.130 8.192 8.310 0.021 0.000 0.450 6 S N 5.648 121.376 115.700 0.046 0.000 5.984 6 S HA 0.078 4.574 4.470 0.043 0.000 0.117 6 S C -0.634 173.997 174.600 0.051 0.000 1.161 6 S CA 1.024 59.250 58.200 0.043 0.000 1.393 6 S CB -0.001 63.220 63.200 0.034 0.000 1.908 6 S HN 0.211 8.553 8.310 0.053 0.000 0.533 7 G N 1.270 110.101 108.800 0.052 0.000 2.695 7 G HA2 0.195 4.192 3.960 0.061 0.000 0.213 7 G HA3 0.195 4.187 3.960 0.053 0.000 0.213 7 G C -1.096 173.853 174.900 0.082 0.000 1.406 7 G CA -0.511 44.625 45.100 0.061 0.000 1.049 7 G HN -0.045 8.273 8.290 0.046 0.000 0.573 8 Q N -0.602 119.249 119.800 0.086 0.000 2.382 8 Q HA -0.291 4.110 4.340 0.102 0.000 0.345 8 Q C -0.642 175.447 176.000 0.148 0.000 1.281 8 Q CA 0.226 56.097 55.803 0.113 0.000 1.011 8 Q CB -0.205 28.605 28.738 0.121 0.000 1.113 8 Q HN 0.007 8.320 8.270 0.072 0.000 0.299 9 R N 0.825 121.414 120.500 0.149 0.000 2.980 9 R HA -0.436 4.020 4.340 0.194 0.000 0.285 9 R C 1.389 177.836 176.300 0.245 0.000 1.072 9 R CA 1.946 58.168 56.100 0.203 0.000 1.203 9 R CB 0.293 30.716 30.300 0.206 0.000 1.163 9 R HN 0.168 8.512 8.270 0.124 0.000 0.545 10 R N -3.973 116.742 120.500 0.358 0.000 1.207 10 R HA -0.478 4.173 4.340 0.519 0.000 0.017 10 R C 1.710 178.101 176.300 0.152 0.000 0.961 10 R CA 3.022 59.322 56.100 0.332 0.000 1.977 10 R CB -2.003 28.457 30.300 0.266 0.000 0.138 10 R HN 0.491 9.055 8.270 0.490 0.000 0.729 11 H N 0.722 119.869 119.070 0.129 0.000 2.518 11 H HA -0.298 4.303 4.556 0.075 0.000 0.292 11 H C 1.656 177.025 175.328 0.068 0.000 1.068 11 H CA 2.767 58.864 56.048 0.083 0.000 1.275 11 H CB -0.170 29.635 29.762 0.071 0.000 1.375 11 H HN 0.059 8.430 8.280 0.208 0.034 0.563 12 D N 0.012 120.526 120.400 0.190 0.000 2.092 12 D HA -0.302 4.414 4.640 0.127 0.000 0.193 12 D C 1.931 178.290 176.300 0.098 0.000 0.994 12 D CA 3.317 57.391 54.000 0.123 0.000 0.828 12 D CB -0.075 40.784 40.800 0.099 0.000 0.963 12 D HN -0.310 8.091 8.370 0.194 0.086 0.450 13 M N -1.396 118.220 119.600 0.027 0.000 2.098 13 M HA -0.236 4.267 4.480 0.039 0.000 0.262 13 M C 2.553 178.945 176.300 0.153 0.000 1.072 13 M CA 2.079 57.391 55.300 0.019 0.000 1.133 13 M CB -0.611 31.871 32.600 -0.197 0.000 1.344 13 M HN -0.659 7.618 8.290 -0.022 0.000 0.414 14 L N -1.989 119.299 121.223 0.108 0.000 2.034 14 L HA -0.462 3.926 4.340 0.081 0.000 0.217 14 L C 2.179 179.132 176.870 0.139 0.000 1.077 14 L CA 3.142 58.059 54.840 0.128 0.000 0.769 14 L CB -1.766 40.406 42.059 0.188 0.000 0.890 14 L HN -0.595 7.675 8.230 0.068 0.000 0.435 15 A N -2.097 120.819 122.820 0.159 0.000 1.892 15 A HA -0.326 4.031 4.320 0.063 0.000 0.218 15 A C 1.480 179.154 177.584 0.149 0.000 1.188 15 A CA 3.076 55.183 52.037 0.116 0.000 0.631 15 A CB -1.131 17.933 19.000 0.107 0.000 0.822 15 A HN 0.117 8.383 8.150 0.181 -0.008 0.447 16 W N -0.222 121.096 121.300 0.030 0.000 2.277 16 W HA -0.357 4.357 4.660 0.090 0.000 0.330 16 W C 1.519 178.075 176.519 0.062 0.000 1.263 16 W CA 4.146 61.539 57.345 0.080 0.000 1.211 16 W CB -0.515 29.002 29.460 0.095 0.000 1.167 16 W HN -0.228 8.070 8.180 0.355 0.095 0.459 17 I N -1.781 118.815 120.570 0.043 0.000 2.091 17 I HA -0.757 2.992 4.170 -0.702 0.000 0.239 17 I C 1.871 177.789 176.117 -0.332 0.000 1.061 17 I CA 4.431 65.546 61.300 -0.309 0.000 1.317 17 I CB -0.502 37.398 38.000 -0.166 0.000 1.031 17 I HN -0.746 7.660 8.210 0.326 0.000 0.401 18 N N -1.247 117.361 118.700 -0.152 0.000 2.096 18 N HA -0.363 4.362 4.740 -0.149 -0.075 0.195 18 N C 2.339 177.749 175.510 -0.167 0.000 1.017 18 N CA 2.730 55.701 53.050 -0.131 0.000 0.870 18 N CB -0.208 38.250 38.487 -0.048 0.000 1.024 18 N HN 0.320 8.559 8.380 -0.061 0.105 0.434 19 E N -2.954 117.154 120.200 -0.153 0.000 2.341 19 E HA 0.042 4.311 4.350 -0.136 0.000 0.279 19 E C -1.116 175.322 176.600 -0.271 0.000 1.395 19 E CA 0.227 56.537 56.400 -0.149 0.000 1.648 19 E CB -0.549 29.120 29.700 -0.052 0.000 1.524 19 E HN 0.460 8.545 8.360 -0.105 0.212 0.462 20 S N -1.026 114.418 115.700 -0.427 0.000 3.050 20 S HA 0.165 4.359 4.470 -0.460 0.000 0.261 20 S C 0.102 174.376 174.600 -0.544 0.000 1.057 20 S CA 1.448 59.243 58.200 -0.674 0.000 1.012 20 S CB 2.449 64.675 63.200 -1.623 0.000 0.919 20 S HN 0.239 8.254 8.310 -0.382 0.066 0.429 21 L N -1.711 119.224 121.223 -0.480 0.000 3.135 21 L HA 0.191 4.384 4.340 -0.246 0.000 0.279 21 L C -1.020 175.726 176.870 -0.206 0.000 1.200 21 L CA -1.033 53.621 54.840 -0.309 0.000 1.016 21 L CB 1.101 42.970 42.059 -0.317 0.000 1.391 21 L HN -0.692 7.243 8.230 -0.491 0.000 0.588 22 Q N -1.734 117.943 119.800 -0.205 0.000 2.419 22 Q HA -0.369 4.029 4.340 -0.131 -0.137 0.316 22 Q C -1.590 174.332 176.000 -0.130 0.000 1.434 22 Q CA 0.726 56.446 55.803 -0.139 0.000 0.780 22 Q CB -1.748 26.930 28.738 -0.098 0.000 1.083 22 Q HN -0.426 7.695 8.270 -0.248 0.000 0.357 23 L N -1.466 119.670 121.223 -0.146 0.000 2.793 23 L HA 0.240 4.507 4.340 -0.121 0.000 0.242 23 L C -0.147 176.674 176.870 -0.082 0.000 1.315 23 L CA -2.419 52.344 54.840 -0.129 0.000 1.263 23 L CB 0.486 42.442 42.059 -0.171 0.000 2.076 23 L HN -0.410 7.604 8.230 -0.163 0.119 0.575 24 N N -1.179 117.484 118.700 -0.063 0.000 2.704 24 N HA -0.018 4.714 4.740 -0.014 0.000 0.226 24 N C -1.160 174.353 175.510 0.004 0.000 1.368 24 N CA 0.153 53.190 53.050 -0.022 0.000 1.385 24 N CB 0.782 39.257 38.487 -0.021 0.000 1.500 24 N HN 0.001 8.335 8.380 -0.077 0.000 0.580 25 L N 0.112 121.335 121.223 0.001 0.000 2.416 25 L HA 0.029 4.366 4.340 -0.005 0.000 0.272 25 L C 0.154 177.072 176.870 0.080 0.000 1.161 25 L CA 0.639 55.486 54.840 0.012 0.000 0.845 25 L CB 0.271 42.316 42.059 -0.024 0.000 1.119 25 L HN -0.287 8.207 8.230 -0.019 -0.275 0.464 26 T N 0.963 115.546 114.554 0.049 0.000 3.023 26 T HA 0.015 4.456 4.350 0.152 0.000 0.249 26 T C -0.761 173.881 174.700 -0.098 0.000 1.050 26 T CA 0.385 62.503 62.100 0.031 0.000 1.088 26 T CB 1.034 69.930 68.868 0.046 0.000 0.946 26 T HN 0.026 8.281 8.240 0.024 0.000 0.480 27 K N -1.927 118.468 120.400 -0.009 0.000 2.395 27 K HA 0.235 4.582 4.320 0.044 0.000 0.245 27 K C -0.050 176.618 176.600 0.115 0.000 1.017 27 K CA -1.692 54.635 56.287 0.066 0.000 0.852 27 K CB 2.406 34.960 32.500 0.091 0.000 1.311 27 K HN -0.763 7.494 8.250 0.012 0.000 0.452 28 I N 1.863 122.585 120.570 0.255 0.000 2.333 28 I HA -0.217 3.969 4.170 0.027 0.000 0.246 28 I C 1.439 177.610 176.117 0.089 0.000 1.106 28 I CA 2.952 64.316 61.300 0.106 0.000 1.411 28 I CB -0.140 37.843 38.000 -0.029 0.000 1.082 28 I HN 0.329 8.858 8.210 0.532 0.000 0.420 29 E N 0.069 120.399 120.200 0.217 0.000 2.233 29 E HA -0.381 4.029 4.350 0.101 0.000 0.199 29 E C 2.039 178.666 176.600 0.045 0.000 1.004 29 E CA 3.393 59.883 56.400 0.151 0.000 0.819 29 E CB -0.671 29.169 29.700 0.232 0.000 0.738 29 E HN 0.269 8.902 8.360 0.454 0.000 0.478 30 Q N -4.418 115.401 119.800 0.032 0.000 2.308 30 Q HA -0.259 4.056 4.340 -0.040 0.000 0.209 30 Q C 1.375 177.320 176.000 -0.092 0.000 0.985 30 Q CA 2.229 58.012 55.803 -0.035 0.000 0.881 30 Q CB -0.091 28.628 28.738 -0.032 0.000 0.917 30 Q HN -0.532 7.634 8.270 0.070 0.145 0.443 31 L N -4.375 116.817 121.223 -0.050 0.000 2.805 31 L HA 0.185 4.444 4.340 -0.135 0.000 0.237 31 L C 0.152 177.056 176.870 0.055 0.000 1.252 31 L CA -0.581 54.240 54.840 -0.032 0.000 1.064 31 L CB -1.054 41.019 42.059 0.024 0.000 1.361 31 L HN -0.001 8.055 8.230 -0.006 0.170 0.474 32 C N -4.033 115.213 119.300 -0.089 0.000 2.396 32 C HA 0.265 4.909 4.460 0.053 -0.153 0.334 32 C C 0.442 175.141 174.990 -0.486 0.000 1.313 32 C CA -1.613 57.328 59.018 -0.128 0.000 1.719 32 C CB -0.001 27.656 27.740 -0.139 0.000 1.893 32 C HN -0.400 7.638 8.230 -0.146 0.104 0.589 33 S N 1.287 116.746 115.700 -0.403 0.000 3.066 33 S HA 0.045 3.929 4.470 -0.976 0.000 0.235 33 S C -0.398 173.714 174.600 -0.814 0.000 0.995 33 S CA -0.049 57.787 58.200 -0.606 0.000 0.835 33 S CB 0.894 63.812 63.200 -0.471 0.000 0.814 33 S HN -0.322 7.750 8.310 -0.218 0.108 0.594 34 G N 1.255 109.537 108.800 -0.863 0.000 2.455 34 G HA2 -0.215 3.325 3.960 -0.701 0.000 0.169 34 G HA3 -0.215 2.314 3.960 -2.386 0.000 0.169 34 G C -1.463 173.194 174.900 -0.405 0.000 1.074 34 G CA -0.119 44.273 45.100 -1.181 0.000 0.796 34 G HN -0.033 7.981 8.290 -0.460 0.000 0.489 35 A N -0.236 122.405 122.820 -0.298 0.000 1.995 35 A HA 0.160 4.450 4.320 -0.051 0.000 0.200 35 A C 0.085 177.480 177.584 -0.314 0.000 1.566 35 A CA 0.365 52.204 52.037 -0.330 0.000 0.895 35 A CB 0.704 19.254 19.000 -0.749 0.000 1.046 35 A HN -0.263 7.680 8.150 -0.344 0.000 0.523 36 A N 0.347 122.901 122.820 -0.444 0.000 1.881 36 A HA -0.440 3.640 4.320 -0.401 0.000 0.219 36 A C 1.347 178.854 177.584 -0.128 0.000 1.215 36 A CA 3.422 55.214 52.037 -0.409 0.000 0.648 36 A CB -1.206 17.458 19.000 -0.560 0.000 0.832 36 A HN 0.630 8.485 8.150 -0.492 0.000 0.455 37 Y N -2.533 117.826 120.300 0.098 0.000 2.040 37 Y HA -0.397 4.418 4.550 0.441 0.000 0.275 37 Y C 2.512 178.665 175.900 0.423 0.000 1.171 37 Y CA 2.800 61.088 58.100 0.314 0.000 1.123 37 Y CB -1.419 37.153 38.460 0.187 0.000 0.963 37 Y HN 0.099 7.977 8.280 -0.670 0.000 0.493 38 C N -1.430 118.146 119.300 0.460 0.000 2.336 38 C HA -0.705 4.008 4.460 0.421 0.000 0.275 38 C C 1.602 176.835 174.990 0.404 0.000 1.175 38 C CA 6.203 65.463 59.018 0.403 0.000 1.771 38 C CB -0.276 27.669 27.740 0.342 0.000 2.030 38 C HN 0.141 8.601 8.230 0.384 0.000 0.442 39 Q N -1.115 118.904 119.800 0.366 0.000 2.062 39 Q HA -0.452 4.079 4.340 0.318 0.000 0.209 39 Q C 2.602 178.777 176.000 0.291 0.000 0.996 39 Q CA 3.426 59.412 55.803 0.304 0.000 0.859 39 Q CB -0.111 28.754 28.738 0.211 0.000 0.920 39 Q HN -0.306 8.162 8.270 0.331 0.000 0.415 40 F N 0.478 120.536 119.950 0.179 0.000 2.091 40 F HA -0.368 4.213 4.527 0.091 0.000 0.299 40 F C 2.066 178.072 175.800 0.344 0.000 1.103 40 F CA 2.875 61.011 58.000 0.227 0.000 1.228 40 F CB -0.254 38.920 39.000 0.290 0.000 0.984 40 F HN 0.531 8.880 8.300 0.371 0.174 0.477 41 M N -1.192 118.816 119.600 0.680 0.000 2.084 41 M HA -0.483 4.274 4.480 0.463 0.000 0.259 41 M C 2.211 178.732 176.300 0.367 0.000 1.072 41 M CA 2.655 58.267 55.300 0.520 0.000 1.107 41 M CB -1.420 31.504 32.600 0.539 0.000 1.299 41 M HN 0.573 9.098 8.290 0.714 0.194 0.413 42 D N 0.354 120.941 120.400 0.311 0.000 2.170 42 D HA -0.380 4.547 4.640 0.213 -0.160 0.193 42 D C 2.620 179.014 176.300 0.157 0.000 1.004 42 D CA 3.237 57.365 54.000 0.213 0.000 0.860 42 D CB -0.002 40.900 40.800 0.170 0.000 0.931 42 D HN -0.171 8.398 8.370 0.332 0.000 0.448 43 M N -2.153 117.549 119.600 0.169 0.000 2.159 43 M HA -0.290 4.228 4.480 0.064 0.000 0.263 43 M C 1.791 178.113 176.300 0.036 0.000 1.063 43 M CA 2.603 57.964 55.300 0.103 0.000 1.110 43 M CB 0.048 32.723 32.600 0.124 0.000 1.374 43 M HN -0.436 7.907 8.290 0.231 0.085 0.411 44 L N -3.843 117.394 121.223 0.024 0.000 2.022 44 L HA -0.154 4.019 4.340 -0.279 0.000 0.204 44 L C 0.388 176.975 176.870 -0.473 0.000 1.076 44 L CA 1.981 56.643 54.840 -0.297 0.000 0.749 44 L CB 1.052 42.855 42.059 -0.427 0.000 0.903 44 L HN -0.446 7.765 8.230 0.157 0.113 0.439 45 F N -3.381 116.586 119.950 0.027 0.000 2.347 45 F HA 0.393 4.927 4.527 0.011 0.000 0.366 45 F C -2.929 172.903 175.800 0.053 0.000 1.107 45 F CA -3.411 54.605 58.000 0.026 0.000 1.058 45 F CB 1.047 40.058 39.000 0.018 0.000 1.236 45 F HN 0.089 8.420 8.300 0.231 0.108 0.456 46 P HA 0.024 4.598 4.420 0.120 -0.082 0.281 46 P C 0.336 177.709 177.300 0.122 0.000 1.286 46 P CA -0.009 63.162 63.100 0.118 0.000 0.772 46 P CB -0.559 31.182 31.700 0.068 0.000 0.862 47 G N 6.154 115.025 108.800 0.117 0.000 2.140 47 G HA2 -0.270 3.739 3.960 0.082 0.000 0.211 47 G HA3 -0.270 3.739 3.960 0.082 0.000 0.211 47 G C 0.122 175.088 174.900 0.109 0.000 1.013 47 G CA 0.067 45.225 45.100 0.097 0.000 0.705 47 G HN 0.477 8.840 8.290 0.122 0.000 0.508 48 S N -1.415 114.373 115.700 0.147 0.000 2.499 48 S HA 0.194 4.724 4.470 0.100 0.000 0.225 48 S C -0.635 174.055 174.600 0.150 0.000 1.050 48 S CA 1.602 59.887 58.200 0.142 0.000 0.928 48 S CB 1.737 65.047 63.200 0.182 0.000 0.803 48 S HN -0.491 7.923 8.310 0.173 0.000 0.506 49 I N 0.057 120.726 120.570 0.166 0.000 3.436 49 I HA 0.247 4.507 4.170 0.150 0.000 0.296 49 I C -0.713 175.472 176.117 0.112 0.000 1.143 49 I CA -2.557 58.839 61.300 0.159 0.000 1.009 49 I CB 1.335 39.463 38.000 0.213 0.000 1.301 49 I HN -0.497 7.816 8.210 0.172 0.000 0.503 50 A N 0.871 123.749 122.820 0.097 0.000 3.218 50 A HA 0.323 4.673 4.320 0.049 0.000 0.321 50 A C 0.117 177.719 177.584 0.029 0.000 1.012 50 A CA -1.165 50.906 52.037 0.056 0.000 0.948 50 A CB -0.578 18.452 19.000 0.049 0.000 1.050 50 A HN 0.413 8.630 8.150 0.112 0.000 0.492 51 L N -1.606 119.631 121.223 0.023 0.000 2.197 51 L HA -0.318 3.996 4.340 -0.044 0.000 0.215 51 L C 0.171 176.948 176.870 -0.154 0.000 1.095 51 L CA 2.022 56.824 54.840 -0.063 0.000 0.764 51 L CB -0.112 41.919 42.059 -0.046 0.000 0.897 51 L HN 0.016 8.277 8.230 0.052 0.000 0.436 52 K N -5.117 115.235 120.400 -0.081 0.000 3.041 52 K HA -0.034 4.209 4.320 -0.129 0.000 0.243 52 K C -0.677 175.889 176.600 -0.056 0.000 1.167 52 K CA 0.814 57.051 56.287 -0.083 0.000 1.235 52 K CB -1.561 30.910 32.500 -0.049 0.000 1.205 52 K HN -0.049 8.142 8.250 -0.036 0.037 0.448 53 K N -2.615 117.749 120.400 -0.060 0.000 2.948 53 K HA 0.035 4.343 4.320 -0.020 0.000 0.182 53 K C -0.793 175.803 176.600 -0.006 0.000 1.750 53 K CA 0.281 56.557 56.287 -0.020 0.000 1.390 53 K CB 2.245 34.751 32.500 0.009 0.000 1.986 53 K HN -0.227 7.868 8.250 -0.093 0.100 0.628 54 V N 2.425 122.343 119.914 0.007 0.000 2.953 54 V HA -0.235 3.941 4.120 0.093 0.000 0.304 54 V C -0.877 175.282 176.094 0.109 0.000 1.138 54 V CA 0.623 62.978 62.300 0.093 0.000 1.266 54 V CB 0.762 32.720 31.823 0.225 0.000 0.923 54 V HN -0.602 7.586 8.190 -0.004 0.000 0.505 55 K N 8.227 128.732 120.400 0.175 0.000 2.266 55 K HA 0.087 4.482 4.320 0.126 0.000 0.274 55 K C -0.577 176.215 176.600 0.320 0.000 1.090 55 K CA -0.819 55.572 56.287 0.174 0.000 0.925 55 K CB -0.789 31.765 32.500 0.090 0.000 1.225 55 K HN 0.286 8.623 8.250 0.145 0.000 0.458 56 F N 3.943 123.882 119.950 -0.019 0.000 2.696 56 F HA -0.006 4.495 4.527 -0.043 0.000 0.296 56 F C -0.096 175.694 175.800 -0.016 0.000 1.181 56 F CA -0.121 57.862 58.000 -0.027 0.000 1.411 56 F CB -0.441 38.543 39.000 -0.027 0.000 1.014 56 F HN 0.177 8.691 8.300 0.355 0.000 0.512 57 Q N -4.427 115.463 119.800 0.151 0.000 1.924 57 Q HA 0.048 4.431 4.340 0.071 0.000 0.207 57 Q C -1.265 174.788 176.000 0.089 0.000 0.831 57 Q CA -0.814 55.046 55.803 0.094 0.000 0.940 57 Q CB -0.501 28.287 28.738 0.084 0.000 1.263 57 Q HN -0.114 8.145 8.270 0.155 0.104 0.397 58 A N 0.540 123.429 122.820 0.115 0.000 2.492 58 A HA -0.075 4.278 4.320 0.054 0.000 0.254 58 A C -0.620 177.101 177.584 0.228 0.000 1.091 58 A CA 0.432 52.552 52.037 0.138 0.000 0.768 58 A CB 0.648 19.773 19.000 0.209 0.000 1.028 58 A HN -0.523 7.697 8.150 0.115 0.000 0.498 59 K N 5.830 126.286 120.400 0.093 0.000 2.399 59 K HA 0.070 4.516 4.320 0.210 0.000 0.196 59 K C -0.025 176.546 176.600 -0.048 0.000 1.117 59 K CA 0.560 56.907 56.287 0.101 0.000 0.965 59 K CB 1.162 33.700 32.500 0.062 0.000 0.983 59 K HN 0.474 8.728 8.250 0.006 0.000 0.531 60 L N -1.385 119.694 121.223 -0.240 0.000 2.439 60 L HA 0.108 4.325 4.340 -0.206 0.000 0.259 60 L C 0.311 176.568 176.870 -1.022 0.000 1.129 60 L CA -0.619 54.008 54.840 -0.354 0.000 0.803 60 L CB 0.539 42.586 42.059 -0.020 0.000 1.161 60 L HN -0.451 7.657 8.230 -0.204 0.000 0.462 61 E N 1.391 121.175 120.200 -0.693 0.000 2.016 61 E HA -0.291 3.024 4.350 -1.725 0.000 0.190 61 E C 2.051 178.390 176.600 -0.434 0.000 0.985 61 E CA 3.625 59.574 56.400 -0.753 0.000 0.802 61 E CB 0.168 29.766 29.700 -0.169 0.000 0.762 61 E HN 0.603 8.801 8.360 -0.271 0.000 0.448 62 H N -2.106 116.833 119.070 -0.219 0.000 2.407 62 H HA -0.300 4.227 4.556 -0.049 0.000 0.293 62 H C 1.979 177.271 175.328 -0.061 0.000 1.122 62 H CA 3.146 59.136 56.048 -0.096 0.000 1.232 62 H CB -0.815 28.903 29.762 -0.073 0.000 1.361 62 H HN 0.186 8.552 8.280 0.142 0.000 0.498 63 E N -0.660 119.051 120.200 -0.814 0.000 2.017 63 E HA -0.351 3.777 4.350 -0.370 0.000 0.193 63 E C 2.373 178.951 176.600 -0.037 0.000 0.997 63 E CA 3.048 59.172 56.400 -0.461 0.000 0.804 63 E CB -0.732 28.682 29.700 -0.477 0.000 0.757 63 E HN 0.441 8.048 8.360 -1.235 0.012 0.448 64 Y N -1.369 118.897 120.300 -0.056 0.000 2.029 64 Y HA -0.318 4.322 4.550 -0.028 -0.107 0.269 64 Y C 2.939 178.978 175.900 0.232 0.000 1.201 64 Y CA 1.185 59.328 58.100 0.072 0.000 1.115 64 Y CB -1.572 36.989 38.460 0.168 0.000 0.945 64 Y HN -0.856 7.123 8.280 -0.408 0.057 0.497 65 I N -1.815 118.980 120.570 0.375 0.000 2.074 65 I HA -0.681 3.701 4.170 0.354 0.000 0.238 65 I C 2.118 178.384 176.117 0.248 0.000 1.037 65 I CA 4.851 66.325 61.300 0.290 0.000 1.301 65 I CB -0.578 37.504 38.000 0.136 0.000 1.016 65 I HN -0.551 7.819 8.210 0.268 0.000 0.400 66 Q N -1.472 118.412 119.800 0.141 0.000 2.047 66 Q HA -0.536 3.861 4.340 0.096 0.000 0.211 66 Q C 2.413 178.472 176.000 0.097 0.000 1.005 66 Q CA 3.589 59.452 55.803 0.099 0.000 0.866 66 Q CB -0.636 28.137 28.738 0.058 0.000 0.938 66 Q HN -0.290 8.042 8.270 0.103 0.000 0.414 67 N N -0.260 118.478 118.700 0.064 0.000 2.049 67 N HA -0.366 4.388 4.740 0.025 0.000 0.198 67 N C 2.328 177.803 175.510 -0.059 0.000 1.030 67 N CA 3.407 56.441 53.050 -0.028 0.000 0.870 67 N CB -0.496 37.891 38.487 -0.167 0.000 1.045 67 N HN -0.363 8.062 8.380 0.076 0.000 0.434 68 F N -0.130 119.839 119.950 0.032 0.000 2.146 68 F HA -0.304 4.208 4.527 -0.025 0.000 0.298 68 F C 1.875 177.666 175.800 -0.015 0.000 1.096 68 F CA 3.945 61.930 58.000 -0.026 0.000 1.275 68 F CB -0.450 38.495 39.000 -0.091 0.000 1.008 68 F HN 0.039 8.370 8.300 0.161 0.065 0.480 69 K N 0.009 120.524 120.400 0.192 0.000 2.077 69 K HA -0.469 3.908 4.320 0.095 0.000 0.213 69 K C 2.761 179.414 176.600 0.089 0.000 1.051 69 K CA 3.649 60.003 56.287 0.111 0.000 0.929 69 K CB -0.407 32.148 32.500 0.091 0.000 0.715 69 K HN 0.396 8.583 8.250 0.219 0.195 0.451 70 I N -1.121 119.503 120.570 0.090 0.000 2.133 70 I HA -0.430 3.788 4.170 0.079 0.000 0.238 70 I C 2.429 178.606 176.117 0.100 0.000 1.074 70 I CA 3.353 64.705 61.300 0.087 0.000 1.342 70 I CB -0.033 38.017 38.000 0.084 0.000 1.053 70 I HN -0.154 8.114 8.210 0.090 -0.003 0.404 71 L N 0.701 121.988 121.223 0.107 0.000 2.021 71 L HA -0.450 4.001 4.340 0.184 0.000 0.215 71 L C 2.675 179.559 176.870 0.023 0.000 1.074 71 L CA 3.395 58.309 54.840 0.123 0.000 0.760 71 L CB -1.207 40.935 42.059 0.138 0.000 0.889 71 L HN -0.289 7.998 8.230 0.095 0.000 0.433 72 Q N -1.394 118.399 119.800 -0.012 0.000 2.152 72 Q HA -0.386 3.759 4.340 -0.324 0.000 0.206 72 Q C 2.624 178.642 176.000 0.030 0.000 0.985 72 Q CA 3.001 58.754 55.803 -0.084 0.000 0.863 72 Q CB -0.624 28.112 28.738 -0.004 0.000 0.904 72 Q HN 0.923 9.102 8.270 0.054 0.123 0.422 73 A N -1.357 121.508 122.820 0.074 0.000 2.019 73 A HA -0.149 4.228 4.320 0.096 0.000 0.219 73 A C 1.875 179.547 177.584 0.147 0.000 1.164 73 A CA 2.171 54.269 52.037 0.101 0.000 0.644 73 A CB -0.691 18.360 19.000 0.085 0.000 0.805 73 A HN 0.091 8.155 8.150 0.071 0.128 0.449 74 G N -3.102 105.811 108.800 0.188 0.000 2.509 74 G HA2 -0.167 4.128 3.960 0.194 0.000 0.218 74 G HA3 -0.167 4.012 3.960 0.326 -0.024 0.218 74 G C 1.226 176.374 174.900 0.413 0.000 1.124 74 G CA 1.529 46.794 45.100 0.273 0.000 0.776 74 G HN 0.426 8.619 8.290 0.150 0.187 0.547 75 F N 1.781 121.766 119.950 0.059 0.000 2.243 75 F HA -0.002 4.503 4.527 -0.035 0.000 0.287 75 F C 1.115 176.910 175.800 -0.009 0.000 1.067 75 F CA -0.385 57.620 58.000 0.009 0.000 1.304 75 F CB 0.233 39.255 39.000 0.037 0.000 1.087 75 F HN -0.225 8.133 8.300 0.397 0.180 0.513 76 K N -2.053 118.483 120.400 0.226 0.000 2.442 76 K HA -0.247 4.131 4.320 0.098 0.000 0.198 76 K C 1.850 178.493 176.600 0.072 0.000 1.044 76 K CA 2.205 58.562 56.287 0.116 0.000 0.948 76 K CB -0.625 31.932 32.500 0.096 0.000 0.762 76 K HN -0.431 7.969 8.250 0.249 0.000 0.472 77 R N -1.918 118.629 120.500 0.078 0.000 2.057 77 R HA -0.148 4.214 4.340 0.037 0.000 0.224 77 R C 1.172 177.466 176.300 -0.009 0.000 1.136 77 R CA 2.016 58.139 56.100 0.040 0.000 0.968 77 R CB 0.234 30.566 30.300 0.053 0.000 0.863 77 R HN -0.399 7.968 8.270 0.123 -0.024 0.433 78 M N -2.953 116.614 119.600 -0.055 0.000 2.073 78 M HA -0.055 4.342 4.480 -0.137 0.000 0.259 78 M C 1.293 177.525 176.300 -0.114 0.000 1.079 78 M CA 0.678 55.884 55.300 -0.157 0.000 1.131 78 M CB 0.756 33.131 32.600 -0.375 0.000 1.316 78 M HN -0.669 7.606 8.290 -0.025 0.000 0.415 79 G N -2.360 106.379 108.800 -0.102 0.000 2.596 79 G HA2 -0.119 3.825 3.960 -0.027 0.000 0.233 79 G HA3 -0.119 3.807 3.960 -0.057 0.000 0.233 79 G C -1.719 173.136 174.900 -0.074 0.000 2.234 79 G CA -0.436 44.627 45.100 -0.062 0.000 0.878 79 G HN -0.083 8.141 8.290 -0.110 0.000 0.491 80 V N 1.682 121.524 119.914 -0.121 0.000 2.328 80 V HA 0.051 4.083 4.120 -0.147 0.000 0.278 80 V C -0.493 175.539 176.094 -0.103 0.000 1.021 80 V CA -0.788 61.361 62.300 -0.253 0.000 0.838 80 V CB 0.939 32.229 31.823 -0.888 0.000 0.999 80 V HN -0.317 7.718 8.190 -0.067 0.115 0.447 81 D N 9.716 130.079 120.400 -0.062 0.000 2.662 81 D HA -0.006 4.636 4.640 0.003 0.000 0.228 81 D C -1.569 174.704 176.300 -0.044 0.000 1.093 81 D CA 0.377 54.367 54.000 -0.017 0.000 1.075 81 D CB -1.480 39.326 40.800 0.011 0.000 1.122 81 D HN 0.446 8.795 8.370 -0.034 0.000 0.475 82 K N 0.949 121.345 120.400 -0.005 0.000 2.581 82 K HA 0.237 4.435 4.320 -0.203 0.000 0.249 82 K C -1.380 175.255 176.600 0.059 0.000 0.966 82 K CA -0.858 55.387 56.287 -0.071 0.000 0.811 82 K CB 2.397 34.794 32.500 -0.172 0.000 1.223 82 K HN 0.058 8.302 8.250 0.079 0.054 0.438 83 I N 6.256 126.800 120.570 -0.043 0.000 2.316 83 I HA 0.142 4.332 4.170 0.034 0.000 0.286 83 I C -0.780 175.323 176.117 -0.023 0.000 1.107 83 I CA -1.929 59.364 61.300 -0.011 0.000 1.219 83 I CB -1.626 36.356 38.000 -0.029 0.000 1.455 83 I HN 0.346 8.484 8.210 -0.121 0.000 0.498 84 I N 7.159 127.751 120.570 0.036 0.000 3.017 84 I HA -0.248 4.060 4.170 0.231 0.000 0.310 84 I C -0.305 175.757 176.117 -0.093 0.000 1.220 84 I CA 0.575 61.918 61.300 0.071 0.000 1.450 84 I CB -0.506 37.550 38.000 0.093 0.000 1.317 84 I HN -0.326 7.920 8.210 0.060 0.000 0.570 85 P HA -0.050 4.272 4.420 -0.163 0.000 0.214 85 P C 0.086 177.179 177.300 -0.344 0.000 1.162 85 P CA 1.062 64.021 63.100 -0.235 0.000 0.871 85 P CB 0.469 32.031 31.700 -0.231 0.000 0.783 86 V N -5.503 114.029 119.914 -0.636 0.000 0.588 86 V HA -0.584 2.574 4.120 -1.604 0.000 0.092 86 V C 0.774 176.563 176.094 -0.508 0.000 1.830 86 V CA 3.282 65.088 62.300 -0.823 0.000 3.401 86 V CB -1.642 29.910 31.823 -0.450 0.000 0.689 86 V HN -0.323 7.370 8.190 -0.828 0.000 0.712 87 D N 0.854 121.088 120.400 -0.277 0.000 2.280 87 D HA -0.383 4.188 4.640 -0.115 0.000 0.206 87 D C -0.058 176.142 176.300 -0.166 0.000 0.988 87 D CA 3.007 56.911 54.000 -0.160 0.000 0.886 87 D CB -0.051 40.685 40.800 -0.106 0.000 0.914 87 D HN 0.445 8.631 8.370 -0.234 0.043 0.473 88 K N -5.294 114.961 120.400 -0.241 0.000 2.284 88 K HA -0.089 4.154 4.320 -0.128 0.000 0.198 88 K C 2.155 178.599 176.600 -0.260 0.000 1.048 88 K CA 1.474 57.640 56.287 -0.202 0.000 0.987 88 K CB 0.029 32.422 32.500 -0.179 0.000 0.800 88 K HN -0.034 7.958 8.250 -0.312 0.071 0.486 89 L N -1.480 119.459 121.223 -0.475 0.000 2.395 89 L HA -0.149 3.969 4.340 -0.371 0.000 0.218 89 L C 0.853 177.576 176.870 -0.246 0.000 1.130 89 L CA 1.981 56.498 54.840 -0.538 0.000 0.826 89 L CB -0.015 41.328 42.059 -1.195 0.000 0.941 89 L HN -0.608 7.115 8.230 -0.612 0.139 0.451 90 V N -10.416 109.396 119.914 -0.169 0.000 3.444 90 V HA 0.196 4.478 4.120 0.269 0.000 0.308 90 V C -0.314 175.847 176.094 0.111 0.000 1.371 90 V CA -0.425 61.950 62.300 0.125 0.000 1.141 90 V CB -0.299 31.636 31.823 0.186 0.000 1.037 90 V HN 0.316 8.226 8.190 -0.261 0.123 0.433 91 K N -0.086 120.326 120.400 0.019 0.000 2.323 91 K HA 0.042 4.389 4.320 0.046 0.000 0.197 91 K C 0.330 176.968 176.600 0.063 0.000 1.043 91 K CA 0.086 56.392 56.287 0.031 0.000 0.997 91 K CB 1.181 33.676 32.500 -0.008 0.000 0.807 91 K HN -0.691 7.342 8.250 -0.050 0.188 0.497 92 G N 0.197 109.035 108.800 0.064 0.000 2.371 92 G HA2 -0.281 3.731 3.960 0.074 0.000 0.299 92 G HA3 -0.281 3.741 3.960 0.104 0.000 0.299 92 G C 0.002 174.961 174.900 0.097 0.000 1.014 92 G CA 1.217 46.368 45.100 0.085 0.000 1.097 92 G HN -0.198 8.113 8.290 0.034 0.000 0.512 93 K N -2.726 117.735 120.400 0.101 0.000 2.469 93 K HA 0.010 4.440 4.320 0.116 -0.041 0.204 93 K C -0.428 176.314 176.600 0.236 0.000 1.047 93 K CA -1.140 55.222 56.287 0.124 0.000 1.072 93 K CB 1.668 34.214 32.500 0.075 0.000 0.863 93 K HN -0.501 7.794 8.250 0.075 0.000 0.530 94 F N -0.530 119.439 119.950 0.030 0.000 2.183 94 F HA -0.503 4.072 4.527 0.079 0.000 0.318 94 F C 0.300 176.139 175.800 0.065 0.000 0.130 94 F CA 1.914 59.950 58.000 0.059 0.000 0.912 94 F CB -0.117 38.914 39.000 0.051 0.000 4.134 94 F HN -0.647 7.724 8.300 0.206 0.053 0.138 95 Q N -3.575 116.007 119.800 -0.364 0.000 2.171 95 Q HA -0.649 3.545 4.340 -0.243 0.000 0.177 95 Q C 0.279 176.241 176.000 -0.063 0.000 2.915 95 Q CA 3.118 58.840 55.803 -0.135 0.000 0.195 95 Q CB -1.111 27.669 28.738 0.069 0.000 0.201 95 Q HN 0.360 7.644 8.270 -1.643 0.000 0.378 96 D N -1.384 118.997 120.400 -0.031 0.000 2.311 96 D HA -0.206 4.433 4.640 -0.001 0.000 0.212 96 D C 0.263 176.542 176.300 -0.035 0.000 0.972 96 D CA 2.808 56.789 54.000 -0.031 0.000 0.887 96 D CB -0.725 40.036 40.800 -0.065 0.000 0.915 96 D HN 0.459 8.770 8.370 -0.006 0.055 0.497 97 N N -2.691 115.971 118.700 -0.063 0.000 2.436 97 N HA -0.086 4.623 4.740 -0.051 0.000 0.178 97 N C 1.241 176.803 175.510 0.087 0.000 1.026 97 N CA 2.321 55.359 53.050 -0.021 0.000 0.880 97 N CB 0.612 39.059 38.487 -0.067 0.000 1.061 97 N HN -0.132 8.098 8.380 -0.124 0.076 0.434 98 F N 3.031 122.839 119.950 -0.237 0.000 2.163 98 F HA -0.202 4.260 4.527 -0.108 0.000 0.297 98 F C 1.401 177.189 175.800 -0.020 0.000 1.094 98 F CA 2.951 60.836 58.000 -0.191 0.000 1.290 98 F CB 0.109 38.846 39.000 -0.439 0.000 1.017 98 F HN -0.195 7.922 8.300 -0.162 0.086 0.483 99 E N -2.901 117.491 120.200 0.320 0.000 2.478 99 E HA -0.287 4.252 4.350 0.315 0.000 0.198 99 E C 1.122 177.877 176.600 0.259 0.000 1.046 99 E CA 2.106 58.660 56.400 0.256 0.000 0.870 99 E CB -0.498 29.282 29.700 0.133 0.000 0.818 99 E HN 0.893 9.238 8.360 0.191 0.130 0.527 100 F N -1.148 118.867 119.950 0.108 0.000 2.490 100 F HA 0.125 4.747 4.527 0.158 0.000 0.280 100 F C 0.678 176.642 175.800 0.272 0.000 1.030 100 F CA 1.595 59.680 58.000 0.142 0.000 1.367 100 F CB 1.962 40.966 39.000 0.007 0.000 1.131 100 F HN -1.001 7.306 8.300 0.356 0.207 0.632 101 V N 1.548 121.652 119.914 0.316 0.000 2.343 101 V HA -0.505 3.734 4.120 0.198 0.000 0.247 101 V C 1.195 177.287 176.094 -0.003 0.000 1.051 101 V CA 3.789 66.196 62.300 0.179 0.000 1.036 101 V CB -0.231 31.692 31.823 0.167 0.000 0.654 101 V HN 0.647 8.966 8.190 0.413 0.119 0.451 102 Q N -1.639 118.144 119.800 -0.029 0.000 2.077 102 Q HA -0.306 3.913 4.340 -0.201 0.000 0.206 102 Q C 1.876 177.867 176.000 -0.016 0.000 0.989 102 Q CA 3.092 58.859 55.803 -0.061 0.000 0.853 102 Q CB -1.339 27.450 28.738 0.084 0.000 0.907 102 Q HN -0.065 8.209 8.270 0.007 0.000 0.418 103 W N 0.758 122.007 121.300 -0.086 0.000 2.352 103 W HA -0.407 4.223 4.660 -0.050 0.000 0.322 103 W C 1.637 178.112 176.519 -0.073 0.000 1.208 103 W CA 2.634 59.933 57.345 -0.077 0.000 1.286 103 W CB 0.019 29.429 29.460 -0.084 0.000 1.167 103 W HN -0.726 7.545 8.180 0.279 0.076 0.469 104 F N -0.803 119.103 119.950 -0.073 0.000 2.082 104 F HA -0.701 3.606 4.527 -0.366 0.000 0.298 104 F C 2.126 177.682 175.800 -0.406 0.000 1.091 104 F CA 4.771 62.625 58.000 -0.242 0.000 1.230 104 F CB -0.143 38.760 39.000 -0.163 0.000 0.983 104 F HN 0.047 8.679 8.300 0.553 0.000 0.485 105 K N -1.669 118.441 120.400 -0.484 0.000 1.978 105 K HA -0.465 2.814 4.320 -1.735 0.000 0.214 105 K C 2.063 178.326 176.600 -0.561 0.000 1.049 105 K CA 3.568 59.194 56.287 -1.101 0.000 0.939 105 K CB -0.218 31.426 32.500 -1.426 0.000 0.721 105 K HN 0.343 8.288 8.250 -0.341 0.101 0.441 106 K N -1.524 118.620 120.400 -0.427 0.000 2.032 106 K HA -0.380 3.778 4.320 -0.269 0.000 0.218 106 K C 2.449 178.876 176.600 -0.289 0.000 1.054 106 K CA 3.737 59.840 56.287 -0.306 0.000 0.941 106 K CB -0.318 32.040 32.500 -0.235 0.000 0.720 106 K HN -0.294 7.721 8.250 -0.391 0.000 0.449 107 F N 0.455 120.035 119.950 -0.617 0.000 2.046 107 F HA -0.335 4.012 4.527 -0.503 -0.122 0.297 107 F C 1.812 177.438 175.800 -0.290 0.000 1.123 107 F CA 3.266 60.900 58.000 -0.611 0.000 1.199 107 F CB 0.021 38.310 39.000 -1.184 0.000 0.972 107 F HN -0.138 7.818 8.300 -0.573 0.000 0.474 108 F N -2.418 117.401 119.950 -0.217 0.000 2.082 108 F HA -0.593 3.921 4.527 -0.022 0.000 0.298 108 F C 2.323 178.045 175.800 -0.128 0.000 1.091 108 F CA 3.579 61.531 58.000 -0.080 0.000 1.230 108 F CB -0.567 38.503 39.000 0.117 0.000 0.983 108 F HN 0.299 8.658 8.300 0.298 0.119 0.485 109 D N -1.478 118.941 120.400 0.032 0.000 2.084 109 D HA -0.229 4.452 4.640 0.068 0.000 0.194 109 D C 0.562 176.777 176.300 -0.142 0.000 0.990 109 D CA 2.552 56.537 54.000 -0.025 0.000 0.826 109 D CB 0.522 41.284 40.800 -0.062 0.000 0.971 109 D HN -0.121 8.246 8.370 -0.010 -0.003 0.453 110 S N -2.994 112.553 115.700 -0.254 0.000 2.399 110 S HA 0.110 4.424 4.470 -0.260 0.000 0.215 110 S C -0.368 173.862 174.600 -0.617 0.000 1.456 110 S CA -1.189 56.819 58.200 -0.321 0.000 1.199 110 S CB -0.736 62.327 63.200 -0.229 0.000 1.063 110 S HN -0.943 7.134 8.310 -0.278 0.066 0.476 111 G N 5.147 113.509 108.800 -0.730 0.000 3.198 111 G HA2 0.415 2.986 3.960 -2.316 0.000 0.203 111 G HA3 0.415 3.596 3.960 -1.299 0.000 0.203 111 G C -2.223 172.286 174.900 -0.652 0.000 1.950 111 G CA -0.520 43.804 45.100 -1.293 0.000 0.798 111 G HN -0.054 7.945 8.290 -0.485 0.000 0.720 112 P HA 0.138 4.458 4.420 -0.168 0.000 0.274 112 P C -1.155 176.070 177.300 -0.124 0.000 1.237 112 P CA -0.677 62.316 63.100 -0.179 0.000 0.793 112 P CB 0.768 32.404 31.700 -0.106 0.000 0.977 113 S N 2.455 118.104 115.700 -0.086 0.000 2.515 113 S HA -0.145 4.276 4.470 -0.081 0.000 0.285 113 S C -0.006 174.570 174.600 -0.040 0.000 1.265 113 S CA 1.139 59.300 58.200 -0.064 0.000 1.079 113 S CB -0.134 63.038 63.200 -0.047 0.000 0.877 113 S HN -0.011 8.254 8.310 -0.075 0.000 0.493 114 S N 1.237 116.909 115.700 -0.047 0.000 3.465 114 S HA -0.196 4.247 4.470 -0.046 0.000 0.849 114 S C 0.122 174.714 174.600 -0.013 0.000 1.200 114 S CA 0.570 58.750 58.200 -0.033 0.000 0.947 114 S CB 0.516 63.704 63.200 -0.021 0.000 0.609 114 S HN 0.082 8.355 8.310 -0.062 0.000 0.300 115 G N 0.000 108.778 108.800 -0.036 0.000 5.446 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.992 3.960 0.053 0.000 0.244 115 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 115 G HN 0.000 8.259 8.290 -0.051 0.000 0.925