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 1vwk_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 4.453 4.320 0.221 0.000 0.244 13 A C 0.000 177.681 177.584 0.162 0.000 1.274 13 A CA 0.000 52.178 52.037 0.235 0.000 0.836 13 A CB 0.000 19.079 19.000 0.132 0.000 0.831 14 E N 1.310 121.576 120.200 0.111 0.000 2.144 14 E HA -0.485 3.925 4.350 0.099 0.000 0.243 14 E C 1.159 177.712 176.600 -0.078 0.000 1.043 14 E CA 3.227 59.662 56.400 0.057 0.000 0.952 14 E CB -0.091 29.657 29.700 0.080 0.000 0.849 14 E HN 0.428 8.861 8.360 0.122 0.000 0.522 15 A N -2.751 120.032 122.820 -0.061 0.000 2.840 15 A HA 0.049 4.234 4.320 -0.225 0.000 0.269 15 A C -0.187 177.315 177.584 -0.137 0.000 1.439 15 A CA -0.191 51.767 52.037 -0.132 0.000 1.083 15 A CB -1.285 17.673 19.000 -0.070 0.000 1.019 15 A HN -0.089 8.055 8.150 -0.010 0.000 0.607 16 G N -2.131 106.569 108.800 -0.167 0.000 2.986 16 G HA2 0.202 4.149 3.960 -0.022 0.000 0.213 16 G HA3 0.202 4.275 3.960 0.078 -0.067 0.213 16 G C 0.273 175.092 174.900 -0.136 0.000 1.156 16 G CA -0.141 44.923 45.100 -0.060 0.000 0.763 16 G HN -0.157 7.860 8.290 -0.226 0.137 0.547 17 I N 0.122 120.437 120.570 -0.426 0.000 2.353 17 I HA -0.321 3.731 4.170 -0.197 0.000 0.248 17 I C -0.518 175.551 176.117 -0.079 0.000 1.119 17 I CA 2.537 63.608 61.300 -0.383 0.000 1.417 17 I CB -0.042 37.539 38.000 -0.698 0.000 1.078 17 I HN -1.007 6.846 8.210 -0.490 0.063 0.421 18 T N 0.249 114.692 114.554 -0.185 0.000 2.905 18 T HA -0.310 4.098 4.350 -0.211 -0.185 0.299 18 T C 0.242 174.866 174.700 -0.128 0.000 1.024 18 T CA 3.316 65.318 62.100 -0.164 0.000 1.151 18 T CB 0.007 68.778 68.868 -0.161 0.000 0.987 18 T HN -0.514 7.574 8.240 -0.243 0.006 0.535 19 G N 4.733 113.424 108.800 -0.181 0.000 2.340 19 G HA2 -0.177 3.633 3.960 -0.251 0.000 0.282 19 G HA3 -0.177 3.562 3.960 -0.369 0.000 0.282 19 G C -3.200 171.485 174.900 -0.358 0.000 1.312 19 G CA 0.111 45.039 45.100 -0.286 0.000 0.942 19 G HN 0.120 8.281 8.290 -0.215 0.000 0.495 20 T N 2.250 116.509 114.554 -0.491 0.000 2.770 20 T HA 0.773 5.034 4.350 -0.444 -0.178 0.283 20 T C -1.056 173.197 174.700 -0.745 0.000 0.988 20 T CA 0.689 62.478 62.100 -0.519 0.000 0.957 20 T CB 1.114 69.742 68.868 -0.400 0.000 0.930 20 T HN 0.023 7.963 8.240 -0.500 0.000 0.443 21 W N 5.896 126.822 121.300 -0.623 0.000 2.781 21 W HA 0.489 5.176 4.660 -0.206 -0.152 0.345 21 W C -1.616 174.637 176.519 -0.442 0.000 1.085 21 W CA -1.513 55.620 57.345 -0.353 0.000 1.198 21 W CB 3.294 32.709 29.460 -0.075 0.000 1.423 21 W HN 1.034 8.916 8.180 -0.318 0.108 0.532 22 Y N -2.487 118.113 120.300 0.500 0.000 2.499 22 Y HA 0.858 5.811 4.550 0.342 -0.198 0.347 22 Y C -0.785 175.371 175.900 0.426 0.000 0.987 22 Y CA -1.993 56.332 58.100 0.375 0.000 1.044 22 Y CB 3.344 41.914 38.460 0.184 0.000 1.245 22 Y HN 1.049 9.688 8.280 0.599 0.000 0.461 23 N N -0.129 118.807 118.700 0.393 0.000 2.592 23 N HA 0.620 5.491 4.740 -0.087 -0.183 0.292 23 N C 2.011 177.562 175.510 0.068 0.000 1.260 23 N CA -2.859 50.172 53.050 -0.033 0.000 0.910 23 N CB 1.985 40.185 38.487 -0.478 0.000 1.257 23 N HN -0.266 8.352 8.380 0.398 0.000 0.569 24 Q N -0.606 119.192 119.800 -0.003 0.000 2.291 24 Q HA -0.152 4.221 4.340 0.055 0.000 0.206 24 Q C 0.470 176.498 176.000 0.047 0.000 0.976 24 Q CA 2.331 58.155 55.803 0.036 0.000 0.875 24 Q CB -0.686 28.066 28.738 0.023 0.000 0.927 24 Q HN 0.384 8.601 8.270 -0.089 0.000 0.450 25 L N -3.875 117.380 121.223 0.055 0.000 2.418 25 L HA 0.053 4.422 4.340 0.047 0.000 0.218 25 L C 0.922 177.841 176.870 0.081 0.000 1.125 25 L CA 0.060 54.939 54.840 0.063 0.000 0.835 25 L CB 0.396 42.499 42.059 0.073 0.000 0.953 25 L HN -0.653 7.757 8.230 0.045 -0.153 0.454 26 G N -3.716 105.151 108.800 0.113 0.000 2.211 26 G HA2 -0.302 3.736 3.960 0.130 0.000 0.201 26 G HA3 -0.302 3.714 3.960 0.094 0.000 0.201 26 G C -0.673 174.331 174.900 0.174 0.000 0.997 26 G CA -0.495 44.682 45.100 0.128 0.000 0.652 26 G HN -0.120 8.416 8.290 0.125 -0.171 0.500 27 S N 3.097 118.904 115.700 0.178 0.000 2.573 27 S HA 0.035 4.668 4.470 0.115 -0.094 0.277 27 S C -0.641 174.016 174.600 0.094 0.000 1.346 27 S CA 1.494 59.771 58.200 0.128 0.000 1.034 27 S CB 0.737 64.042 63.200 0.174 0.000 0.879 27 S HN -0.508 8.031 8.310 0.179 -0.122 0.528 28 T N 3.071 117.584 114.554 -0.069 0.000 2.856 28 T HA 0.779 5.240 4.350 -0.103 -0.172 0.283 28 T C -1.829 172.692 174.700 -0.300 0.000 1.008 28 T CA -0.753 61.271 62.100 -0.126 0.000 0.997 28 T CB 2.529 71.362 68.868 -0.058 0.000 0.992 28 T HN 0.472 8.644 8.240 -0.113 0.000 0.454 29 F N 7.653 127.318 119.950 -0.476 0.000 2.507 29 F HA 0.689 5.031 4.527 -0.557 -0.149 0.328 29 F C -3.131 172.459 175.800 -0.352 0.000 1.136 29 F CA -2.621 55.059 58.000 -0.532 0.000 0.930 29 F CB 3.316 41.898 39.000 -0.698 0.000 1.166 29 F HN 0.888 9.061 8.300 -0.211 0.000 0.436 30 I N 8.125 128.403 120.570 -0.487 0.000 2.382 30 I HA 0.652 4.718 4.170 -0.483 -0.186 0.286 30 I C -1.738 174.050 176.117 -0.548 0.000 1.002 30 I CA -1.291 59.730 61.300 -0.466 0.000 1.135 30 I CB 1.654 39.495 38.000 -0.264 0.000 1.288 30 I HN 0.674 8.711 8.210 -0.288 0.000 0.448 31 V N 3.498 123.041 119.914 -0.619 0.000 3.040 31 V HA 1.007 5.067 4.120 -0.397 -0.178 0.312 31 V C -1.141 174.751 176.094 -0.336 0.000 1.115 31 V CA -2.893 59.095 62.300 -0.520 0.000 0.998 31 V CB 3.571 34.955 31.823 -0.732 0.000 1.042 31 V HN 0.883 8.735 8.190 -0.563 0.000 0.433 32 T N -0.852 113.548 114.554 -0.256 0.000 2.812 32 T HA 0.340 4.577 4.350 -0.189 0.000 0.282 32 T C -1.489 173.102 174.700 -0.181 0.000 0.990 32 T CA -2.126 59.863 62.100 -0.185 0.000 0.960 32 T CB 1.574 70.366 68.868 -0.125 0.000 0.948 32 T HN 0.618 8.713 8.240 -0.242 0.000 0.438 33 A N 4.810 127.508 122.820 -0.203 0.000 2.258 33 A HA 0.807 5.220 4.320 -0.174 -0.197 0.316 33 A C -0.438 177.132 177.584 -0.024 0.000 1.279 33 A CA -2.056 49.846 52.037 -0.225 0.000 0.876 33 A CB 1.647 20.307 19.000 -0.567 0.000 1.170 33 A HN 0.318 8.349 8.150 -0.199 0.000 0.520 34 G N 1.095 109.963 108.800 0.113 0.000 2.444 34 G HA2 0.121 4.110 3.960 0.048 0.000 0.268 34 G HA3 0.121 4.132 3.960 0.085 0.000 0.268 34 G C 0.259 175.261 174.900 0.172 0.000 1.203 34 G CA -1.061 44.100 45.100 0.103 0.000 0.835 34 G HN 0.361 8.638 8.290 0.164 0.111 0.543 35 A N 1.595 124.474 122.820 0.098 0.000 2.032 35 A HA -0.308 4.091 4.320 0.132 0.000 0.221 35 A C 0.282 177.890 177.584 0.040 0.000 1.165 35 A CA 2.366 54.456 52.037 0.088 0.000 0.645 35 A CB -0.205 18.820 19.000 0.042 0.000 0.807 35 A HN 0.427 8.613 8.150 0.059 0.000 0.453 36 D N -6.213 114.195 120.400 0.012 0.000 2.342 36 D HA -0.118 4.479 4.640 -0.072 0.000 0.221 36 D C -0.211 176.003 176.300 -0.143 0.000 1.101 36 D CA 0.204 54.170 54.000 -0.056 0.000 0.837 36 D CB 0.299 41.083 40.800 -0.028 0.000 0.938 36 D HN -0.363 7.988 8.370 0.037 0.041 0.508 37 G N -1.950 106.708 108.800 -0.238 0.000 2.184 37 G HA2 -0.338 2.978 3.960 -1.371 0.000 0.206 37 G HA3 -0.338 3.408 3.960 -0.356 0.000 0.206 37 G C -2.146 172.745 174.900 -0.015 0.000 0.995 37 G CA 0.073 44.891 45.100 -0.471 0.000 0.651 37 G HN -0.216 7.955 8.290 -0.092 0.064 0.511 38 A N -0.384 122.526 122.820 0.150 0.000 2.302 38 A HA 0.421 4.946 4.320 0.135 -0.123 0.285 38 A C -1.769 175.941 177.584 0.210 0.000 1.105 38 A CA -1.199 50.934 52.037 0.161 0.000 0.816 38 A CB 2.210 21.258 19.000 0.081 0.000 1.067 38 A HN -0.594 7.633 8.150 0.128 0.000 0.489 39 L N 2.382 123.685 121.223 0.133 0.000 2.409 39 L HA 0.921 5.432 4.340 -0.035 -0.191 0.272 39 L C -0.995 175.877 176.870 0.004 0.000 0.980 39 L CA -0.756 54.105 54.840 0.035 0.000 0.826 39 L CB 4.297 46.400 42.059 0.074 0.000 1.268 39 L HN -0.127 8.177 8.230 0.124 0.000 0.407 40 T N 0.546 115.066 114.554 -0.056 0.000 2.909 40 T HA 0.794 5.284 4.350 -0.022 -0.153 0.299 40 T C -1.002 173.634 174.700 -0.107 0.000 1.073 40 T CA -2.121 59.948 62.100 -0.051 0.000 0.999 40 T CB 3.329 72.177 68.868 -0.033 0.000 1.098 40 T HN 0.281 8.462 8.240 -0.099 0.000 0.477 41 G N 0.165 108.915 108.800 -0.083 0.000 2.325 41 G HA2 0.281 4.168 3.960 -0.121 0.000 0.295 41 G HA3 0.281 4.294 3.960 -0.193 -0.169 0.295 41 G C -2.825 172.047 174.900 -0.047 0.000 1.274 41 G CA 0.949 45.979 45.100 -0.117 0.000 0.857 41 G HN -0.230 8.034 8.290 -0.043 0.000 0.499 42 T N 1.333 115.859 114.554 -0.047 0.000 2.876 42 T HA 0.835 5.399 4.350 0.078 -0.167 0.289 42 T C -2.308 172.458 174.700 0.110 0.000 1.014 42 T CA -0.762 61.361 62.100 0.038 0.000 0.986 42 T CB 3.466 72.334 68.868 -0.001 0.000 1.021 42 T HN 0.172 8.342 8.240 -0.117 0.000 0.458 43 Y N 6.492 126.849 120.300 0.095 0.000 2.328 43 Y HA 0.377 5.152 4.550 0.144 -0.138 0.336 43 Y C -2.458 173.600 175.900 0.263 0.000 0.960 43 Y CA -1.841 56.353 58.100 0.157 0.000 1.134 43 Y CB 3.182 41.711 38.460 0.115 0.000 1.166 43 Y HN 1.074 9.429 8.280 0.307 0.109 0.464 44 E N 6.804 127.060 120.200 0.094 0.000 2.199 44 E HA 0.871 5.709 4.350 0.403 -0.247 0.269 44 E C -1.120 175.615 176.600 0.225 0.000 0.899 44 E CA -2.617 53.919 56.400 0.227 0.000 0.772 44 E CB 3.343 33.102 29.700 0.098 0.000 1.155 44 E HN 0.835 9.076 8.360 -0.199 0.000 0.408 45 S N 2.221 118.139 115.700 0.364 0.000 2.671 45 S HA 0.041 4.699 4.470 0.314 0.000 0.272 45 S C -0.443 174.259 174.600 0.170 0.000 1.174 45 S CA -1.035 57.346 58.200 0.302 0.000 1.004 45 S CB 1.242 64.673 63.200 0.385 0.000 1.077 45 S HN 0.397 8.861 8.310 0.434 0.106 0.553 46 A N 1.508 124.404 122.820 0.127 0.000 2.641 46 A HA -0.216 4.150 4.320 0.076 0.000 0.228 46 A C 0.899 178.522 177.584 0.065 0.000 1.049 46 A CA 1.530 53.614 52.037 0.079 0.000 0.779 46 A CB -0.238 18.792 19.000 0.050 0.000 0.947 46 A HN 0.326 8.553 8.150 0.129 0.000 0.498 47 V N -2.379 117.565 119.914 0.049 0.000 0.922 47 V HA -0.555 3.581 4.120 0.028 0.000 0.044 47 V C 1.304 177.418 176.094 0.035 0.000 2.417 47 V CA 2.043 64.363 62.300 0.034 0.000 3.362 47 V CB -0.827 31.010 31.823 0.024 0.000 1.327 47 V HN 0.746 8.965 8.190 0.047 0.000 1.064 48 G N -3.531 105.298 108.800 0.049 0.000 3.400 48 G HA2 -0.457 3.538 3.960 0.058 0.000 0.209 48 G HA3 -0.457 3.523 3.960 0.033 0.000 0.209 48 G C -0.919 173.997 174.900 0.028 0.000 1.411 48 G CA -0.136 44.990 45.100 0.043 0.000 0.917 48 G HN -0.234 7.968 8.290 0.064 0.126 0.570 49 N N 0.502 119.209 118.700 0.011 0.000 3.733 49 N HA -0.394 4.336 4.740 -0.018 0.000 0.228 49 N C -0.676 174.810 175.510 -0.040 0.000 0.875 49 N CA 1.519 54.561 53.050 -0.014 0.000 0.959 49 N CB -0.400 38.084 38.487 -0.005 0.000 0.790 49 N HN -0.280 8.020 8.380 0.013 0.088 0.647 50 A N -0.399 122.369 122.820 -0.086 0.000 2.018 50 A HA 0.020 4.289 4.320 -0.084 0.000 0.201 50 A C -1.089 176.380 177.584 -0.191 0.000 1.892 50 A CA 1.131 53.094 52.037 -0.123 0.000 0.962 50 A CB 1.050 19.963 19.000 -0.145 0.000 1.195 50 A HN 0.139 8.228 8.150 -0.101 0.000 0.615 51 E N -0.774 119.233 120.200 -0.323 0.000 2.884 51 E HA 0.211 4.375 4.350 -0.311 0.000 0.221 51 E C -1.459 174.970 176.600 -0.284 0.000 1.137 51 E CA -1.765 54.379 56.400 -0.427 0.000 1.160 51 E CB -1.094 27.986 29.700 -1.033 0.000 1.385 51 E HN -0.018 8.234 8.360 -0.333 -0.092 0.442 52 S N -2.142 113.475 115.700 -0.138 0.000 2.578 52 S HA 0.253 4.816 4.470 0.154 0.000 0.231 52 S C -0.323 174.333 174.600 0.093 0.000 0.994 52 S CA -0.760 57.481 58.200 0.069 0.000 0.956 52 S CB 0.906 64.172 63.200 0.110 0.000 0.870 52 S HN -0.394 7.755 8.310 -0.121 0.088 0.494 53 R N 1.243 121.658 120.500 -0.141 0.000 2.368 53 R HA 0.464 5.098 4.340 0.185 -0.183 0.302 53 R C -1.086 175.044 176.300 -0.283 0.000 1.002 53 R CA -0.480 55.596 56.100 -0.041 0.000 0.929 53 R CB 2.247 32.521 30.300 -0.043 0.000 1.073 53 R HN -0.725 7.312 8.270 -0.230 0.095 0.464 54 Y N -0.071 120.324 120.300 0.158 0.000 2.545 54 Y HA 0.204 4.811 4.550 0.094 0.000 0.348 54 Y C -0.970 174.964 175.900 0.057 0.000 1.002 54 Y CA -1.350 56.812 58.100 0.102 0.000 1.039 54 Y CB 3.275 41.778 38.460 0.070 0.000 1.271 54 Y HN 0.449 8.972 8.280 0.404 0.000 0.467 55 V N 1.132 121.141 119.914 0.159 0.000 2.732 55 V HA 0.100 4.387 4.120 0.075 -0.122 0.297 55 V C -0.635 175.499 176.094 0.068 0.000 1.060 55 V CA 0.967 63.318 62.300 0.086 0.000 1.038 55 V CB 0.602 32.458 31.823 0.056 0.000 1.003 55 V HN 0.781 9.070 8.190 0.166 0.000 0.481 56 L N 0.379 121.637 121.223 0.058 0.000 2.409 56 L HA 1.055 5.613 4.340 0.076 -0.173 0.262 56 L C -1.571 175.335 176.870 0.061 0.000 0.992 56 L CA -1.455 53.428 54.840 0.072 0.000 0.817 56 L CB 4.253 46.353 42.059 0.067 0.000 1.350 56 L HN 0.266 8.522 8.230 0.043 0.000 0.411 57 T N 1.012 115.630 114.554 0.107 0.000 2.916 57 T HA 0.687 5.238 4.350 0.065 -0.162 0.305 57 T C -1.447 173.356 174.700 0.171 0.000 1.119 57 T CA -1.487 60.671 62.100 0.096 0.000 1.008 57 T CB 2.425 71.333 68.868 0.067 0.000 1.129 57 T HN -0.109 8.223 8.240 0.152 0.000 0.480 58 G N 2.484 111.382 108.800 0.163 0.000 2.634 58 G HA2 0.664 4.745 3.960 0.201 0.000 0.309 58 G HA3 0.664 4.953 3.960 0.318 -0.137 0.309 58 G C -2.842 172.165 174.900 0.179 0.000 1.299 58 G CA 0.625 45.857 45.100 0.220 0.000 0.798 58 G HN 0.536 8.897 8.290 0.118 0.000 0.490 59 R N -3.397 117.228 120.500 0.208 0.000 2.707 59 R HA 1.155 5.832 4.340 0.201 -0.217 0.272 59 R C -1.791 174.667 176.300 0.264 0.000 1.011 59 R CA -2.175 54.037 56.100 0.188 0.000 0.893 59 R CB 4.791 35.147 30.300 0.093 0.000 1.233 59 R HN 0.033 8.447 8.270 0.239 0.000 0.464 60 Y N -2.677 117.657 120.300 0.056 0.000 2.644 60 Y HA 0.636 5.367 4.550 0.078 -0.133 0.338 60 Y C -2.075 173.851 175.900 0.042 0.000 1.119 60 Y CA -2.662 55.472 58.100 0.057 0.000 1.060 60 Y CB 2.441 40.922 38.460 0.035 0.000 1.294 60 Y HN 0.525 8.844 8.280 0.065 0.000 0.472 61 D N 0.207 120.612 120.400 0.008 0.000 2.352 61 D HA 0.114 4.663 4.640 -0.151 0.000 0.245 61 D C -0.080 176.097 176.300 -0.204 0.000 1.224 61 D CA -0.671 53.273 54.000 -0.093 0.000 0.879 61 D CB 0.661 41.487 40.800 0.044 0.000 1.057 61 D HN -0.104 8.397 8.370 0.219 0.000 0.491 62 S N 4.555 119.999 115.700 -0.428 0.000 2.527 62 S HA -0.201 4.148 4.470 -0.201 0.000 0.222 62 S C -0.278 174.292 174.600 -0.050 0.000 0.985 62 S CA 1.088 59.102 58.200 -0.310 0.000 0.921 62 S CB 0.343 63.316 63.200 -0.378 0.000 0.772 62 S HN 0.018 8.081 8.310 -0.413 0.000 0.529 63 A N 1.528 124.325 122.820 -0.039 0.000 3.258 63 A HA 0.382 4.717 4.320 0.025 0.000 0.318 63 A C -3.292 174.309 177.584 0.028 0.000 0.990 63 A CA -2.386 49.654 52.037 0.006 0.000 0.885 63 A CB 0.209 19.202 19.000 -0.011 0.000 1.090 63 A HN -0.510 7.677 8.150 -0.073 -0.081 0.479 64 P HA 0.001 4.704 4.420 0.065 -0.243 0.272 64 P C -1.142 176.195 177.300 0.061 0.000 1.240 64 P CA -0.498 62.647 63.100 0.076 0.000 0.791 64 P CB 1.266 33.039 31.700 0.122 0.000 0.978 65 A N -1.754 121.099 122.820 0.056 0.000 2.483 65 A HA -0.110 4.233 4.320 0.037 0.000 0.238 65 A C 0.291 177.904 177.584 0.048 0.000 1.070 65 A CA 0.571 52.635 52.037 0.045 0.000 0.770 65 A CB 0.936 19.960 19.000 0.040 0.000 1.008 65 A HN 0.113 8.299 8.150 0.061 0.000 0.497 66 T N -2.956 111.622 114.554 0.039 0.000 3.419 66 T HA 0.026 4.437 4.350 0.045 -0.034 0.228 66 T C -1.447 173.273 174.700 0.034 0.000 0.939 66 T CA -1.427 60.696 62.100 0.038 0.000 0.992 66 T CB -1.328 67.559 68.868 0.032 0.000 1.186 66 T HN -0.086 8.290 8.240 0.034 -0.116 0.612 67 D N -1.387 119.035 120.400 0.036 0.000 2.614 67 D HA -0.031 4.566 4.640 0.027 0.060 0.264 67 D C -0.684 175.636 176.300 0.033 0.000 1.092 67 D CA -1.737 52.282 54.000 0.030 0.000 1.071 67 D CB 2.005 42.822 40.800 0.027 0.000 1.443 67 D HN -0.235 9.032 8.370 0.042 -0.872 0.528 68 G N -2.291 106.526 108.800 0.028 0.000 3.197 68 G HA2 -0.072 3.906 3.960 0.030 0.000 0.257 68 G HA3 -0.072 3.901 3.960 0.023 0.000 0.257 68 G C -0.799 174.118 174.900 0.029 0.000 0.835 68 G CA 0.372 45.489 45.100 0.027 0.000 2.001 68 G HN -0.120 8.184 8.290 0.024 0.000 0.625 69 S N 0.875 116.598 115.700 0.038 0.000 2.648 69 S HA 0.248 4.739 4.470 0.034 0.000 0.305 69 S C -0.090 174.542 174.600 0.054 0.000 1.094 69 S CA -1.476 56.749 58.200 0.042 0.000 0.983 69 S CB 3.473 66.701 63.200 0.046 0.000 1.101 69 S HN -0.248 8.028 8.310 0.044 0.060 0.514 70 G N -0.030 108.804 108.800 0.058 0.000 2.547 70 G HA2 0.308 4.329 3.960 0.060 0.000 0.291 70 G HA3 0.308 4.332 3.960 0.063 -0.026 0.291 70 G C -1.083 173.898 174.900 0.134 0.000 1.211 70 G CA -0.680 44.467 45.100 0.077 0.000 0.950 70 G HN -0.080 8.241 8.290 0.051 0.000 0.504 71 T N 4.016 118.698 114.554 0.213 0.000 2.733 71 T HA 0.116 4.584 4.350 0.196 0.000 0.294 71 T C -0.777 174.058 174.700 0.225 0.000 0.956 71 T CA 0.659 62.908 62.100 0.247 0.000 0.987 71 T CB 0.964 70.047 68.868 0.359 0.000 0.920 71 T HN 0.326 8.607 8.240 0.248 0.108 0.470 72 A N 8.580 131.505 122.820 0.175 0.000 2.425 72 A HA 0.553 5.144 4.320 0.151 -0.180 0.249 72 A C -1.382 176.319 177.584 0.196 0.000 1.084 72 A CA -0.135 51.995 52.037 0.155 0.000 0.781 72 A CB 0.926 19.990 19.000 0.107 0.000 1.019 72 A HN 0.669 8.909 8.150 0.150 0.000 0.490 73 L N -4.293 117.049 121.223 0.198 0.000 2.765 73 L HA 0.994 5.595 4.340 0.236 -0.120 0.263 73 L C -1.211 175.790 176.870 0.219 0.000 1.068 73 L CA -0.955 54.032 54.840 0.245 0.000 0.903 73 L CB 3.007 45.245 42.059 0.298 0.000 1.512 73 L HN 0.356 8.690 8.230 0.173 0.000 0.404 74 G N -4.128 104.835 108.800 0.273 0.000 2.579 74 G HA2 0.692 4.840 3.960 0.083 0.000 0.292 74 G HA3 0.692 4.686 3.960 0.108 0.031 0.292 74 G C -3.240 171.873 174.900 0.354 0.000 1.484 74 G CA 0.940 46.156 45.100 0.192 0.000 0.813 74 G HN -0.167 8.315 8.290 0.321 0.000 0.515 75 W N -3.270 118.100 121.300 0.117 0.000 3.005 75 W HA 0.739 5.536 4.660 0.068 -0.097 0.343 75 W C -2.940 173.667 176.519 0.147 0.000 1.243 75 W CA -1.552 55.843 57.345 0.084 0.000 1.186 75 W CB 2.257 31.718 29.460 0.002 0.000 1.453 75 W HN 0.509 8.599 8.180 -0.149 0.000 0.575 76 T N 0.715 115.457 114.554 0.313 0.000 2.906 76 T HA 0.947 5.573 4.350 0.107 -0.212 0.295 76 T C -1.529 173.258 174.700 0.145 0.000 1.061 76 T CA -0.801 61.392 62.100 0.155 0.000 1.000 76 T CB 3.571 72.468 68.868 0.048 0.000 1.103 76 T HN 0.625 9.080 8.240 0.359 0.000 0.486 77 V N 3.267 123.146 119.914 -0.060 0.000 2.612 77 V HA 0.285 4.421 4.120 -0.221 -0.149 0.301 77 V C -2.393 173.305 176.094 -0.660 0.000 1.059 77 V CA -1.045 61.023 62.300 -0.387 0.000 0.886 77 V CB 3.712 35.068 31.823 -0.778 0.000 1.007 77 V HN 0.620 8.743 8.190 -0.110 0.000 0.426 78 A N 5.458 128.015 122.820 -0.439 0.000 2.274 78 A HA 0.518 4.769 4.320 -0.296 -0.109 0.309 78 A C 0.016 177.397 177.584 -0.339 0.000 1.226 78 A CA -1.603 50.262 52.037 -0.288 0.000 0.853 78 A CB 1.465 20.422 19.000 -0.073 0.000 1.146 78 A HN 0.697 8.683 8.150 -0.273 0.000 0.518 79 W N 5.236 126.501 121.300 -0.059 0.000 1.564 79 W HA -0.077 4.295 4.660 -0.481 0.000 0.448 79 W C -1.387 175.200 176.519 0.113 0.000 0.601 79 W CA -1.333 55.904 57.345 -0.180 0.000 2.326 79 W CB -0.821 28.469 29.460 -0.283 0.000 1.355 79 W HN 0.696 8.824 8.180 -0.087 0.000 0.382 80 K N 0.899 121.548 120.400 0.415 0.000 2.427 80 K HA 0.748 5.496 4.320 0.357 -0.213 0.252 80 K C -1.770 175.035 176.600 0.342 0.000 0.931 80 K CA -1.246 55.252 56.287 0.351 0.000 0.793 80 K CB 3.221 35.836 32.500 0.191 0.000 1.211 80 K HN -0.333 8.024 8.250 0.336 0.094 0.426 81 N N 4.750 123.581 118.700 0.218 0.000 3.418 81 N HA 0.222 5.006 4.740 0.073 0.000 0.316 81 N C -1.084 174.479 175.510 0.088 0.000 1.601 81 N CA -1.120 51.972 53.050 0.071 0.000 0.805 81 N CB 1.092 39.456 38.487 -0.206 0.000 1.873 81 N HN 0.849 9.364 8.380 0.226 0.000 0.615 82 N N -1.192 117.560 118.700 0.086 0.000 2.485 82 N HA 0.077 4.746 4.740 -0.119 0.000 0.199 82 N C -0.914 174.342 175.510 -0.423 0.000 1.236 82 N CA 1.477 54.423 53.050 -0.172 0.000 0.852 82 N CB -0.830 37.448 38.487 -0.349 0.000 1.018 82 N HN 0.112 8.587 8.380 0.158 0.000 0.457 83 Y N -2.935 117.356 120.300 -0.014 0.000 2.476 83 Y HA 0.096 4.647 4.550 0.003 0.000 0.274 83 Y C -0.456 175.459 175.900 0.024 0.000 1.120 83 Y CA 1.081 59.181 58.100 -0.001 0.000 1.214 83 Y CB 2.278 40.729 38.460 -0.015 0.000 1.285 83 Y HN -0.153 8.461 8.280 0.260 -0.178 0.520 84 R N -2.145 118.483 120.500 0.213 0.000 2.774 84 R HA 0.345 4.757 4.340 0.119 0.000 0.272 84 R C -2.848 173.556 176.300 0.173 0.000 1.000 84 R CA -1.210 54.997 56.100 0.178 0.000 0.906 84 R CB 4.237 34.681 30.300 0.239 0.000 1.227 84 R HN 0.094 8.817 8.270 0.224 -0.318 0.468 85 N N 0.649 119.394 118.700 0.074 0.000 2.571 85 N HA 0.313 5.281 4.740 0.119 -0.157 0.286 85 N C -1.352 174.063 175.510 -0.158 0.000 1.138 85 N CA 0.102 53.148 53.050 -0.007 0.000 0.859 85 N CB 1.587 40.017 38.487 -0.094 0.000 1.414 85 N HN 0.201 8.599 8.380 0.029 0.000 0.529 86 A N 2.806 125.608 122.820 -0.029 0.000 2.415 86 A HA 0.143 4.391 4.320 -0.120 0.000 0.248 86 A C 0.373 177.952 177.584 -0.009 0.000 1.299 86 A CA -0.862 51.138 52.037 -0.061 0.000 0.899 86 A CB 0.419 19.401 19.000 -0.029 0.000 0.997 86 A HN 0.965 9.074 8.150 0.114 0.109 0.506 87 H N -0.250 118.875 119.070 0.092 0.000 2.415 87 H HA -0.361 4.285 4.556 0.072 -0.046 0.323 87 H C -1.762 173.606 175.328 0.066 0.000 1.035 87 H CA 0.955 57.043 56.048 0.067 0.000 1.098 87 H CB -2.911 26.874 29.762 0.038 0.000 1.575 87 H HN 0.032 8.373 8.280 -0.188 -0.173 0.387 88 S N -4.916 110.911 115.700 0.211 0.000 2.615 88 S HA 0.803 5.460 4.470 0.129 -0.109 0.269 88 S C -2.540 172.206 174.600 0.244 0.000 1.161 88 S CA -0.646 57.671 58.200 0.195 0.000 0.817 88 S CB 4.092 67.383 63.200 0.152 0.000 1.131 88 S HN -0.380 8.066 8.310 0.228 0.000 0.467 89 A N -1.808 121.112 122.820 0.166 0.000 2.549 89 A HA 0.777 5.108 4.320 -0.228 -0.147 0.297 89 A C -2.389 175.181 177.584 -0.023 0.000 1.061 89 A CA -0.210 51.811 52.037 -0.026 0.000 0.690 89 A CB 3.893 22.855 19.000 -0.064 0.000 1.287 89 A HN 0.622 8.849 8.150 0.128 0.000 0.402 90 T N 3.838 118.291 114.554 -0.169 0.000 2.841 90 T HA 1.042 5.471 4.350 -0.242 -0.224 0.283 90 T C -0.753 173.707 174.700 -0.401 0.000 1.000 90 T CA -1.147 60.755 62.100 -0.331 0.000 0.977 90 T CB 2.567 71.096 68.868 -0.565 0.000 0.979 90 T HN 0.814 8.833 8.240 -0.369 0.000 0.446 91 T N 2.311 116.631 114.554 -0.389 0.000 2.824 91 T HA 0.812 5.287 4.350 -0.137 -0.208 0.282 91 T C -1.273 173.214 174.700 -0.354 0.000 0.993 91 T CA -2.040 59.915 62.100 -0.241 0.000 0.967 91 T CB 2.452 71.246 68.868 -0.122 0.000 0.960 91 T HN 0.552 8.579 8.240 -0.355 0.000 0.441 92 W N 5.358 126.320 121.300 -0.565 0.000 2.529 92 W HA 0.477 5.144 4.660 -0.236 -0.149 0.321 92 W C -1.311 174.913 176.519 -0.492 0.000 1.047 92 W CA -1.343 55.634 57.345 -0.613 0.000 1.216 92 W CB 3.321 31.959 29.460 -1.369 0.000 1.357 92 W HN 0.893 8.934 8.180 -0.232 0.000 0.489 93 S N 2.119 117.788 115.700 -0.051 0.000 2.502 93 S HA 0.810 5.421 4.470 -0.000 -0.141 0.304 93 S C -0.991 173.636 174.600 0.045 0.000 1.097 93 S CA -1.657 56.540 58.200 -0.006 0.000 1.045 93 S CB 1.510 64.706 63.200 -0.008 0.000 1.019 93 S HN 0.586 8.892 8.310 -0.006 0.000 0.481 94 G N 4.008 112.859 108.800 0.084 0.000 2.450 94 G HA2 0.568 4.585 3.960 0.094 0.000 0.273 94 G HA3 0.568 4.781 3.960 0.145 -0.165 0.273 94 G C -3.481 171.505 174.900 0.144 0.000 1.221 94 G CA 0.875 46.045 45.100 0.118 0.000 0.900 94 G HN 0.579 8.926 8.290 0.096 0.000 0.483 95 Q N -3.678 116.217 119.800 0.158 0.000 2.418 95 Q HA 0.843 5.457 4.340 0.200 -0.154 0.282 95 Q C -2.506 173.609 176.000 0.192 0.000 1.044 95 Q CA -1.927 53.980 55.803 0.173 0.000 0.813 95 Q CB 4.405 33.219 28.738 0.127 0.000 1.428 95 Q HN 0.236 8.601 8.270 0.159 0.000 0.402 96 Y N 2.482 122.831 120.300 0.082 0.000 2.334 96 Y HA 0.696 5.440 4.550 0.039 -0.170 0.328 96 Y C -2.276 173.678 175.900 0.091 0.000 1.130 96 Y CA -1.574 56.560 58.100 0.058 0.000 1.163 96 Y CB 2.707 41.180 38.460 0.021 0.000 1.207 96 Y HN 0.700 9.058 8.280 0.313 0.110 0.471 97 V N 5.752 125.240 119.914 -0.711 0.000 2.623 97 V HA 0.271 4.159 4.120 -0.386 0.000 0.304 97 V C -1.486 174.133 176.094 -0.791 0.000 1.054 97 V CA -1.058 60.930 62.300 -0.521 0.000 0.882 97 V CB 3.770 35.482 31.823 -0.186 0.000 1.002 97 V HN 0.159 7.914 8.190 -0.726 0.000 0.424 98 G N 4.302 112.747 108.800 -0.592 0.000 2.606 98 G HA2 0.532 4.336 3.960 -0.260 0.000 0.262 98 G HA3 0.532 4.465 3.960 -0.046 0.000 0.262 98 G C -0.727 174.138 174.900 -0.059 0.000 1.394 98 G CA -1.595 43.352 45.100 -0.255 0.000 1.044 98 G HN 0.345 8.406 8.290 -0.382 0.000 0.553 99 G N -2.672 106.144 108.800 0.026 0.000 2.343 99 G HA2 -0.241 3.740 3.960 0.034 0.000 0.562 99 G HA3 -0.241 3.727 3.960 0.012 0.000 0.562 99 G C -0.299 174.622 174.900 0.036 0.000 1.269 99 G CA -0.821 44.295 45.100 0.027 0.000 1.011 99 G HN -0.220 8.116 8.290 0.076 0.000 0.498 100 A N -0.381 122.455 122.820 0.027 0.000 1.903 100 A HA -0.165 4.167 4.320 0.021 0.000 0.219 100 A C 0.497 178.098 177.584 0.028 0.000 1.191 100 A CA 2.055 54.106 52.037 0.023 0.000 0.638 100 A CB 0.049 19.060 19.000 0.019 0.000 0.823 100 A HN 0.223 8.387 8.150 0.023 0.000 0.451 101 E N -2.100 118.122 120.200 0.036 0.000 2.561 101 E HA 0.134 4.514 4.350 0.052 0.000 0.225 101 E C -1.448 175.201 176.600 0.082 0.000 1.035 101 E CA -2.075 54.358 56.400 0.055 0.000 0.904 101 E CB -0.544 29.188 29.700 0.053 0.000 1.291 101 E HN -0.210 8.163 8.360 0.031 0.005 0.444 102 A N 3.706 126.591 122.820 0.108 0.000 2.445 102 A HA 0.082 4.587 4.320 0.051 -0.154 0.242 102 A C -0.684 177.113 177.584 0.355 0.000 1.075 102 A CA 0.475 52.623 52.037 0.185 0.000 0.777 102 A CB 0.818 20.017 19.000 0.333 0.000 1.013 102 A HN 0.161 8.361 8.150 0.082 0.000 0.493 103 R N -2.184 118.496 120.500 0.299 0.000 2.739 103 R HA 0.877 5.782 4.340 0.645 -0.178 0.271 103 R C -1.513 174.914 176.300 0.211 0.000 1.010 103 R CA -1.581 54.741 56.100 0.370 0.000 0.897 103 R CB 3.823 34.258 30.300 0.226 0.000 1.236 103 R HN 0.362 8.669 8.270 0.061 0.000 0.466 104 I N 0.445 121.147 120.570 0.219 0.000 2.439 104 I HA 0.434 4.872 4.170 0.146 -0.179 0.283 104 I C -1.662 174.634 176.117 0.298 0.000 1.023 104 I CA -1.005 60.393 61.300 0.162 0.000 1.100 104 I CB 2.076 40.061 38.000 -0.025 0.000 1.238 104 I HN 0.353 8.772 8.210 0.349 0.000 0.445 105 N N 9.654 128.492 118.700 0.229 0.000 2.419 105 N HA 0.500 5.390 4.740 0.249 0.000 0.277 105 N C -0.924 174.727 175.510 0.234 0.000 1.006 105 N CA 0.086 53.268 53.050 0.220 0.000 0.923 105 N CB 2.353 40.925 38.487 0.141 0.000 1.140 105 N HN 0.451 8.939 8.380 0.180 0.000 0.488 106 T N -0.193 114.534 114.554 0.287 0.000 2.883 106 T HA 0.732 5.341 4.350 0.188 -0.147 0.296 106 T C -1.369 173.470 174.700 0.232 0.000 1.117 106 T CA -2.259 60.007 62.100 0.276 0.000 1.006 106 T CB 3.417 72.541 68.868 0.428 0.000 1.191 106 T HN 0.765 9.192 8.240 0.313 0.000 0.508 107 Q N 0.138 120.014 119.800 0.127 0.000 2.375 107 Q HA 0.779 5.214 4.340 -0.108 -0.159 0.271 107 Q C -1.581 174.376 176.000 -0.072 0.000 1.074 107 Q CA -1.001 54.772 55.803 -0.051 0.000 0.808 107 Q CB 4.731 33.423 28.738 -0.077 0.000 1.327 107 Q HN 0.133 8.471 8.270 0.113 0.000 0.441 108 W N -1.498 119.689 121.300 -0.188 0.000 3.029 108 W HA 0.976 5.531 4.660 -0.422 -0.148 0.339 108 W C -2.892 173.428 176.519 -0.331 0.000 1.198 108 W CA -2.896 54.191 57.345 -0.430 0.000 1.148 108 W CB 3.435 32.338 29.460 -0.929 0.000 1.451 108 W HN 1.044 8.612 8.180 -0.835 0.111 0.564 109 L N -0.415 120.839 121.223 0.051 0.000 2.376 109 L HA 0.750 5.322 4.340 0.035 -0.210 0.275 109 L C -1.778 175.119 176.870 0.046 0.000 0.987 109 L CA -1.190 53.671 54.840 0.035 0.000 0.828 109 L CB 2.843 44.871 42.059 -0.052 0.000 1.249 109 L HN 0.474 8.660 8.230 -0.074 0.000 0.409 110 L N 5.846 127.144 121.223 0.125 0.000 2.316 110 L HA 0.710 5.204 4.340 -0.041 -0.178 0.280 110 L C -1.756 175.122 176.870 0.013 0.000 1.006 110 L CA -1.648 53.205 54.840 0.022 0.000 0.836 110 L CB 2.768 44.820 42.059 -0.012 0.000 1.221 110 L HN 0.566 8.914 8.230 0.197 0.000 0.418 111 T N 9.805 124.359 114.554 0.001 0.000 2.823 111 T HA 0.676 5.228 4.350 -0.022 -0.216 0.279 111 T C -0.795 173.911 174.700 0.009 0.000 0.998 111 T CA -0.396 61.699 62.100 -0.008 0.000 0.994 111 T CB 1.919 70.778 68.868 -0.014 0.000 0.960 111 T HN 0.752 8.992 8.240 0.000 0.000 0.448 112 S N 5.712 121.407 115.700 -0.008 0.000 2.593 112 S HA 0.404 5.033 4.470 0.046 -0.131 0.297 112 S C -0.251 174.353 174.600 0.006 0.000 1.112 112 S CA -0.437 57.770 58.200 0.011 0.000 1.043 112 S CB 2.705 65.897 63.200 -0.014 0.000 1.054 112 S HN 0.331 8.623 8.310 -0.031 0.000 0.516 113 G N 1.417 110.234 108.800 0.028 0.000 2.355 113 G HA2 0.016 3.969 3.960 -0.010 0.000 0.276 113 G HA3 0.016 3.966 3.960 -0.016 0.000 0.276 113 G C -1.310 173.578 174.900 -0.020 0.000 1.198 113 G CA 0.303 45.400 45.100 -0.005 0.000 0.876 113 G HN 0.301 8.633 8.290 0.070 0.000 0.478 114 T N 1.565 116.102 114.554 -0.028 0.000 2.831 114 T HA 0.268 4.602 4.350 -0.027 0.000 0.287 114 T C -0.918 173.770 174.700 -0.020 0.000 1.070 114 T CA -1.705 60.377 62.100 -0.030 0.000 1.010 114 T CB 2.591 71.431 68.868 -0.047 0.000 1.264 114 T HN -0.087 8.137 8.240 -0.026 0.000 0.532 115 T N -2.898 111.650 114.554 -0.009 0.000 2.881 115 T HA 0.148 4.496 4.350 -0.003 0.000 0.278 115 T C 1.221 175.932 174.700 0.019 0.000 0.982 115 T CA -1.488 60.614 62.100 0.003 0.000 0.989 115 T CB 1.241 70.115 68.868 0.010 0.000 1.058 115 T HN -0.101 8.134 8.240 -0.009 0.000 0.529 116 E N 1.881 122.097 120.200 0.027 0.000 2.086 116 E HA -0.436 3.938 4.350 0.040 0.000 0.200 116 E C 2.556 179.204 176.600 0.081 0.000 1.012 116 E CA 3.568 59.994 56.400 0.044 0.000 0.812 116 E CB -0.959 28.764 29.700 0.038 0.000 0.743 116 E HN 0.564 8.936 8.360 0.019 0.000 0.453 117 A N -1.649 121.219 122.820 0.081 0.000 2.084 117 A HA -0.196 4.205 4.320 0.135 0.000 0.221 117 A C 0.473 178.182 177.584 0.208 0.000 1.161 117 A CA 2.424 54.538 52.037 0.128 0.000 0.653 117 A CB -0.649 18.407 19.000 0.093 0.000 0.802 117 A HN 0.296 8.476 8.150 0.057 0.005 0.457 118 N N -4.771 113.998 118.700 0.115 0.000 2.184 118 N HA 0.106 4.886 4.740 0.067 0.000 0.206 118 N C 1.012 176.468 175.510 -0.091 0.000 1.151 118 N CA 0.228 53.289 53.050 0.018 0.000 0.878 118 N CB 1.319 39.781 38.487 -0.041 0.000 1.014 118 N HN -0.298 7.945 8.380 0.071 0.180 0.512 119 A N 2.201 125.038 122.820 0.028 0.000 1.940 119 A HA -0.155 4.141 4.320 -0.040 0.000 0.219 119 A C 1.892 179.470 177.584 -0.009 0.000 1.176 119 A CA 3.061 55.101 52.037 0.004 0.000 0.631 119 A CB -0.492 18.541 19.000 0.054 0.000 0.814 119 A HN 0.150 8.153 8.150 0.090 0.201 0.446 120 W N -4.352 116.945 121.300 -0.005 0.000 2.341 120 W HA -0.235 4.420 4.660 -0.008 0.000 0.283 120 W C -0.523 175.991 176.519 -0.007 0.000 1.215 120 W CA 0.665 58.006 57.345 -0.007 0.000 1.211 120 W CB -0.818 28.638 29.460 -0.007 0.000 1.131 120 W HN 0.145 8.519 8.180 0.344 0.013 0.552 121 K N -0.158 119.692 120.400 -0.917 0.000 3.045 121 K HA 0.375 4.341 4.320 -0.589 0.000 0.211 121 K C -0.372 175.954 176.600 -0.456 0.000 1.141 121 K CA -0.791 54.967 56.287 -0.883 0.000 1.036 121 K CB -0.899 30.640 32.500 -1.602 0.000 0.851 121 K HN -0.666 6.856 8.250 -0.984 0.137 0.462 122 S N 0.070 115.604 115.700 -0.277 0.000 2.501 122 S HA -0.037 4.333 4.470 -0.166 0.000 0.220 122 S C -0.806 173.729 174.600 -0.109 0.000 0.997 122 S CA 1.464 59.568 58.200 -0.160 0.000 0.919 122 S CB 0.988 64.128 63.200 -0.100 0.000 0.778 122 S HN -0.270 7.832 8.310 -0.236 0.066 0.523 123 T N 4.335 118.826 114.554 -0.106 0.000 2.792 123 T HA 0.632 5.196 4.350 -0.042 -0.239 0.280 123 T C -0.613 174.053 174.700 -0.057 0.000 0.990 123 T CA -0.284 61.779 62.100 -0.062 0.000 0.960 123 T CB 2.376 71.215 68.868 -0.048 0.000 0.939 123 T HN -0.743 7.374 8.240 -0.133 0.043 0.439 124 L N 5.732 126.950 121.223 -0.008 0.000 2.334 124 L HA 0.579 4.892 4.340 -0.046 0.000 0.272 124 L C -1.528 175.316 176.870 -0.042 0.000 1.020 124 L CA -0.905 53.941 54.840 0.010 0.000 0.812 124 L CB 2.829 44.968 42.059 0.133 0.000 1.264 124 L HN 0.560 8.804 8.230 0.023 0.000 0.439 125 V N 0.356 120.116 119.914 -0.257 0.000 2.876 125 V HA 0.986 4.955 4.120 -0.616 -0.219 0.312 125 V C -1.547 173.912 176.094 -1.058 0.000 1.085 125 V CA -2.598 59.356 62.300 -0.577 0.000 0.945 125 V CB 3.740 35.371 31.823 -0.319 0.000 1.017 125 V HN 0.029 8.091 8.190 -0.213 0.000 0.428 126 G N 4.689 112.405 108.800 -1.807 0.000 2.634 126 G HA2 0.304 3.822 3.960 -0.737 0.000 0.309 126 G HA3 0.304 3.035 3.960 -2.049 0.000 0.309 126 G C -3.353 170.808 174.900 -1.232 0.000 1.299 126 G CA 0.153 44.296 45.100 -1.594 0.000 0.798 126 G HN -0.007 7.181 8.290 -1.836 0.000 0.490 127 H N -3.783 114.927 119.070 -0.600 0.000 2.894 127 H HA 0.548 5.092 4.556 -0.188 -0.101 0.367 127 H C -1.813 173.633 175.328 0.196 0.000 1.144 127 H CA -1.620 54.331 56.048 -0.161 0.000 1.180 127 H CB 3.544 33.236 29.762 -0.117 0.000 1.758 127 H HN 0.081 7.876 8.280 -0.809 0.000 0.541 128 D N 1.486 122.096 120.400 0.349 0.000 2.732 128 D HA 0.433 5.221 4.640 0.071 -0.105 0.229 128 D C -1.635 174.727 176.300 0.104 0.000 1.152 128 D CA -0.282 53.820 54.000 0.171 0.000 0.854 128 D CB 4.878 45.730 40.800 0.087 0.000 1.590 128 D HN 0.358 8.865 8.370 0.413 0.111 0.468 129 T N 3.632 118.154 114.554 -0.052 0.000 2.841 129 T HA 0.691 5.354 4.350 0.212 -0.185 0.285 129 T C -1.072 173.609 174.700 -0.032 0.000 0.991 129 T CA -0.232 61.917 62.100 0.081 0.000 0.966 129 T CB 1.912 70.856 68.868 0.127 0.000 0.962 129 T HN 0.108 8.540 8.240 -0.134 -0.272 0.438 130 F N 7.044 127.166 119.950 0.287 0.000 2.469 130 F HA 0.912 5.873 4.527 0.373 -0.210 0.332 130 F C -0.387 175.739 175.800 0.544 0.000 1.103 130 F CA -1.588 56.645 58.000 0.387 0.000 0.979 130 F CB 3.472 42.695 39.000 0.371 0.000 1.137 130 F HN 0.694 9.298 8.300 0.506 0.000 0.463 131 T N -3.222 111.776 114.554 0.740 0.000 2.864 131 T HA 0.589 5.370 4.350 0.718 0.000 0.289 131 T C 0.246 175.181 174.700 0.392 0.000 1.082 131 T CA -2.228 60.215 62.100 0.573 0.000 1.009 131 T CB 3.423 72.482 68.868 0.318 0.000 1.234 131 T HN 0.718 9.356 8.240 0.664 0.000 0.526 132 K N 1.051 121.459 120.400 0.013 0.000 2.410 132 K HA 0.184 4.530 4.320 -0.215 -0.155 0.200 132 K C -1.291 175.382 176.600 0.122 0.000 1.023 132 K CA -0.019 56.170 56.287 -0.163 0.000 1.149 132 K CB 0.312 32.520 32.500 -0.486 0.000 0.859 132 K HN 0.467 8.721 8.250 0.007 0.000 0.514 133 V N 0.000 120.016 119.914 0.170 0.000 2.409 133 V HA 0.000 4.110 4.120 -0.017 0.000 0.244 133 V CA 0.000 62.320 62.300 0.034 0.000 1.235 133 V CB 0.000 31.835 31.823 0.020 0.000 1.184 133 V HN 0.000 8.229 8.190 0.212 0.088 0.556