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 1pux_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMNEKILIVD DQYGIRILLN EVFNKEGYQT FQAANGLQAL DIVTKERPDL DATA SEQUENCE VLLDMKIPGM DGIEILKRMK VIDENIRVII MTAYGELDMI QESKELGALT DATA SEQUENCE HFAKPFDIDE IRDAVKKYLP LKSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.521 4.480 0.068 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 M N 1.122 120.797 119.600 0.124 0.000 2.752 2 M HA 0.248 4.816 4.480 0.148 0.000 0.285 2 M C -0.916 175.440 176.300 0.093 0.000 1.140 2 M CA -0.709 54.697 55.300 0.178 0.000 0.767 2 M CB 1.693 34.534 32.600 0.402 0.000 1.736 2 M HN 0.087 8.451 8.290 0.123 0.000 0.452 3 N N 1.189 119.907 118.700 0.030 0.000 2.707 3 N HA 0.156 4.852 4.740 -0.073 0.000 0.249 3 N C -2.145 173.160 175.510 -0.342 0.000 1.299 3 N CA 0.550 53.539 53.050 -0.101 0.000 0.769 3 N CB 0.660 39.115 38.487 -0.054 0.000 1.236 3 N HN 0.005 8.440 8.380 0.092 0.000 0.524 4 E N 0.021 119.914 120.200 -0.513 0.000 2.472 4 E HA 0.013 4.050 4.350 -0.522 0.000 0.290 4 E C -2.448 173.814 176.600 -0.564 0.000 1.059 4 E CA 0.288 56.192 56.400 -0.827 0.000 0.861 4 E CB 2.071 30.649 29.700 -1.869 0.000 1.213 4 E HN -0.135 8.039 8.360 -0.312 0.000 0.425 5 K N 1.192 121.340 120.400 -0.420 0.000 2.512 5 K HA 0.375 4.686 4.320 -0.160 -0.087 0.263 5 K C -1.409 174.977 176.600 -0.356 0.000 0.966 5 K CA -0.858 55.275 56.287 -0.257 0.000 0.851 5 K CB 3.901 36.319 32.500 -0.137 0.000 1.395 5 K HN 0.118 8.113 8.250 -0.426 0.000 0.440 6 I N -0.659 119.760 120.570 -0.253 0.000 2.908 6 I HA 0.499 4.749 4.170 -0.247 -0.229 0.300 6 I C -2.581 173.504 176.117 -0.054 0.000 1.385 6 I CA -0.324 60.823 61.300 -0.255 0.000 1.004 6 I CB 5.429 43.096 38.000 -0.554 0.000 1.309 6 I HN -0.089 8.049 8.210 -0.119 0.000 0.449 7 L N 2.901 124.110 121.223 -0.023 0.000 2.381 7 L HA 0.727 5.262 4.340 0.093 -0.140 0.268 7 L C -1.985 174.917 176.870 0.055 0.000 0.997 7 L CA -1.109 53.758 54.840 0.045 0.000 0.818 7 L CB 4.924 47.001 42.059 0.029 0.000 1.310 7 L HN 0.471 8.570 8.230 -0.054 0.099 0.416 8 I N 2.893 123.511 120.570 0.080 0.000 2.545 8 I HA 0.596 4.960 4.170 0.058 -0.159 0.292 8 I C -1.652 174.505 176.117 0.068 0.000 1.040 8 I CA -0.955 60.387 61.300 0.070 0.000 1.068 8 I CB 3.692 41.738 38.000 0.076 0.000 1.251 8 I HN 0.923 9.196 8.210 0.105 0.000 0.424 9 V N 3.930 123.877 119.914 0.056 0.000 2.686 9 V HA 0.527 4.847 4.120 0.063 -0.163 0.306 9 V C -0.155 175.973 176.094 0.057 0.000 1.065 9 V CA -1.888 60.446 62.300 0.055 0.000 0.894 9 V CB 2.626 34.475 31.823 0.045 0.000 1.004 9 V HN 1.065 9.185 8.190 0.048 0.099 0.424 10 D N 7.464 127.902 120.400 0.064 0.000 7.360 10 D HA -0.382 4.306 4.640 0.080 0.000 0.335 10 D C -0.772 175.583 176.300 0.093 0.000 2.731 10 D CA 2.563 56.609 54.000 0.076 0.000 1.590 10 D CB 0.573 41.414 40.800 0.068 0.000 1.192 10 D HN -0.132 8.275 8.370 0.062 0.000 1.286 11 D N -5.365 115.108 120.400 0.122 0.000 2.978 11 D HA -0.476 4.264 4.640 0.166 0.000 0.205 11 D C -1.778 174.636 176.300 0.190 0.000 1.093 11 D CA 1.907 55.999 54.000 0.153 0.000 1.006 11 D CB -0.257 40.614 40.800 0.118 0.000 1.116 11 D HN 0.268 8.712 8.370 0.123 0.000 0.419 12 Q N -3.423 116.478 119.800 0.169 0.000 2.263 12 Q HA -0.181 4.239 4.340 0.133 0.000 0.270 12 Q C -1.148 174.996 176.000 0.240 0.000 1.104 12 Q CA 1.332 57.227 55.803 0.153 0.000 0.909 12 Q CB -0.700 28.088 28.738 0.083 0.000 1.214 12 Q HN -0.259 8.013 8.270 0.139 0.082 0.400 13 Y N 5.013 125.345 120.300 0.054 0.000 2.898 13 Y HA 0.025 4.599 4.550 0.039 0.000 0.249 13 Y C -0.469 175.458 175.900 0.045 0.000 1.108 13 Y CA 0.246 58.377 58.100 0.052 0.000 1.184 13 Y CB 1.131 39.636 38.460 0.073 0.000 1.245 13 Y HN 0.123 8.544 8.280 0.235 0.000 0.611 14 G N -1.284 107.579 108.800 0.105 0.000 2.179 14 G HA2 -0.360 3.616 3.960 0.027 0.000 0.220 14 G HA3 -0.360 3.641 3.960 0.068 0.000 0.220 14 G C -0.380 174.568 174.900 0.080 0.000 0.990 14 G CA 0.359 45.500 45.100 0.067 0.000 0.646 14 G HN -0.320 8.020 8.290 0.083 0.000 0.517 15 I N 0.229 120.867 120.570 0.113 0.000 2.731 15 I HA -0.238 3.973 4.170 0.069 0.000 0.260 15 I C 0.470 176.609 176.117 0.037 0.000 1.138 15 I CA 1.550 62.900 61.300 0.083 0.000 1.461 15 I CB -0.203 37.874 38.000 0.128 0.000 1.128 15 I HN 0.043 8.288 8.210 0.156 0.058 0.438 16 R N 0.037 120.566 120.500 0.049 0.000 2.117 16 R HA -0.383 3.979 4.340 0.036 0.000 0.243 16 R C 1.986 178.306 176.300 0.033 0.000 1.143 16 R CA 3.193 59.318 56.100 0.041 0.000 0.968 16 R CB -1.266 29.063 30.300 0.048 0.000 0.863 16 R HN 0.278 8.592 8.270 0.073 0.000 0.444 17 I N -1.764 118.818 120.570 0.021 0.000 2.233 17 I HA -0.392 3.784 4.170 0.011 0.000 0.243 17 I C 1.424 177.535 176.117 -0.010 0.000 1.093 17 I CA 3.442 64.745 61.300 0.006 0.000 1.380 17 I CB -0.435 37.564 38.000 -0.002 0.000 1.067 17 I HN -0.354 7.864 8.210 0.025 0.007 0.413 18 L N 0.333 121.548 121.223 -0.013 0.000 1.991 18 L HA -0.434 3.883 4.340 -0.038 0.000 0.221 18 L C 1.648 178.467 176.870 -0.085 0.000 1.079 18 L CA 3.967 58.784 54.840 -0.038 0.000 0.778 18 L CB -0.042 42.004 42.059 -0.023 0.000 0.893 18 L HN -0.700 7.458 8.230 0.004 0.074 0.437 19 L N -6.594 114.576 121.223 -0.089 0.000 2.291 19 L HA -0.314 3.840 4.340 -0.309 0.000 0.214 19 L C 1.761 178.549 176.870 -0.138 0.000 1.120 19 L CA 3.134 57.860 54.840 -0.190 0.000 0.799 19 L CB -1.135 40.858 42.059 -0.111 0.000 0.925 19 L HN -0.404 7.797 8.230 -0.049 0.000 0.446 20 N N 0.521 119.224 118.700 0.005 0.000 2.051 20 N HA -0.394 4.473 4.740 0.211 0.000 0.192 20 N C 1.439 176.961 175.510 0.020 0.000 1.049 20 N CA 3.252 56.350 53.050 0.080 0.000 0.845 20 N CB -0.308 38.209 38.487 0.050 0.000 1.031 20 N HN -0.227 7.987 8.380 0.002 0.167 0.425 21 E N 0.227 120.408 120.200 -0.031 0.000 2.219 21 E HA -0.337 3.992 4.350 -0.036 0.000 0.198 21 E C 2.864 179.406 176.600 -0.095 0.000 0.998 21 E CA 3.066 59.434 56.400 -0.053 0.000 0.818 21 E CB -0.220 29.448 29.700 -0.053 0.000 0.741 21 E HN 0.510 8.742 8.360 -0.031 0.110 0.477 22 V N -0.257 119.562 119.914 -0.158 0.000 2.229 22 V HA -0.426 3.582 4.120 -0.187 0.000 0.243 22 V C 2.246 178.213 176.094 -0.211 0.000 1.042 22 V CA 4.547 66.698 62.300 -0.248 0.000 1.000 22 V CB -0.090 31.480 31.823 -0.421 0.000 0.637 22 V HN -0.742 7.215 8.190 -0.170 0.131 0.446 23 F N -1.779 118.154 119.950 -0.028 0.000 2.234 23 F HA -0.319 4.190 4.527 -0.031 0.000 0.299 23 F C 2.314 177.950 175.800 -0.273 0.000 1.087 23 F CA 2.412 60.411 58.000 -0.001 0.000 1.340 23 F CB -1.012 38.140 39.000 0.253 0.000 1.031 23 F HN -0.079 8.062 8.300 -0.266 0.000 0.500 24 N N -0.021 118.702 118.700 0.037 0.000 2.216 24 N HA -0.177 4.573 4.740 0.017 0.000 0.183 24 N C 2.659 178.086 175.510 -0.138 0.000 1.017 24 N CA 2.628 55.661 53.050 -0.028 0.000 0.861 24 N CB 0.325 38.814 38.487 0.004 0.000 0.986 24 N HN 0.816 9.100 8.380 0.070 0.138 0.428 25 K N -0.463 119.842 120.400 -0.158 0.000 2.218 25 K HA -0.263 3.992 4.320 -0.108 0.000 0.205 25 K C 0.773 177.239 176.600 -0.223 0.000 1.046 25 K CA 2.534 58.727 56.287 -0.156 0.000 0.933 25 K CB -0.059 32.362 32.500 -0.133 0.000 0.728 25 K HN 0.051 8.010 8.250 -0.135 0.210 0.454 26 E N -4.302 115.629 120.200 -0.449 0.000 2.340 26 E HA -0.014 4.161 4.350 -0.293 0.000 0.194 26 E C 0.387 176.780 176.600 -0.346 0.000 0.996 26 E CA 0.066 56.121 56.400 -0.574 0.000 0.869 26 E CB 0.521 29.384 29.700 -1.395 0.000 0.835 26 E HN -0.662 7.201 8.360 -0.573 0.154 0.493 27 G N -1.809 106.831 108.800 -0.267 0.000 2.168 27 G HA2 -0.358 3.628 3.960 -0.012 0.000 0.197 27 G HA3 -0.358 3.617 3.960 0.025 0.000 0.197 27 G C -0.125 174.876 174.900 0.168 0.000 0.997 27 G CA -0.294 44.798 45.100 -0.015 0.000 0.658 27 G HN -0.058 7.875 8.290 -0.321 0.164 0.513 28 Y N -0.652 119.691 120.300 0.072 0.000 2.578 28 Y HA -0.153 4.478 4.550 0.031 -0.062 0.339 28 Y C 0.120 176.050 175.900 0.050 0.000 1.231 28 Y CA -1.478 56.653 58.100 0.052 0.000 1.461 28 Y CB -0.046 38.453 38.460 0.066 0.000 1.323 28 Y HN -0.370 7.727 8.280 -0.244 0.037 0.590 29 Q N 1.556 121.473 119.800 0.196 0.000 2.322 29 Q HA 0.179 4.607 4.340 0.147 0.000 0.256 29 Q C -0.580 175.504 176.000 0.140 0.000 0.960 29 Q CA -0.188 55.703 55.803 0.148 0.000 0.934 29 Q CB 1.553 30.365 28.738 0.123 0.000 1.200 29 Q HN 0.243 8.604 8.270 0.152 0.000 0.435 30 T N 0.897 115.544 114.554 0.154 0.000 2.887 30 T HA 1.054 5.723 4.350 0.136 -0.238 0.288 30 T C -1.135 173.671 174.700 0.176 0.000 1.021 30 T CA -2.668 59.522 62.100 0.149 0.000 1.000 30 T CB 2.404 71.359 68.868 0.144 0.000 1.034 30 T HN -0.067 8.253 8.240 0.133 0.000 0.467 31 F N 2.138 122.101 119.950 0.022 0.000 2.629 31 F HA 0.363 4.904 4.527 0.023 0.000 0.316 31 F C -1.763 174.049 175.800 0.020 0.000 1.081 31 F CA -0.811 57.200 58.000 0.018 0.000 0.954 31 F CB 4.933 43.937 39.000 0.006 0.000 1.337 31 F HN -0.237 8.208 8.300 0.242 0.000 0.474 32 Q N 0.504 120.407 119.800 0.171 0.000 2.387 32 Q HA 1.130 5.824 4.340 0.123 -0.281 0.273 32 Q C -1.260 174.848 176.000 0.180 0.000 1.089 32 Q CA -1.910 53.968 55.803 0.126 0.000 0.824 32 Q CB 3.801 32.558 28.738 0.030 0.000 1.367 32 Q HN 0.171 8.473 8.270 0.054 0.000 0.443 33 A N -0.226 122.665 122.820 0.118 0.000 2.532 33 A HA 0.430 4.821 4.320 0.118 0.000 0.290 33 A C -2.260 175.365 177.584 0.068 0.000 1.143 33 A CA -0.964 51.133 52.037 0.100 0.000 0.728 33 A CB 3.292 22.341 19.000 0.083 0.000 1.317 33 A HN 0.321 8.526 8.150 0.093 0.000 0.414 34 A N -0.721 122.133 122.820 0.057 0.000 2.959 34 A HA 0.400 4.749 4.320 0.049 0.000 0.280 34 A C -1.911 175.696 177.584 0.038 0.000 0.953 34 A CA -0.454 51.611 52.037 0.047 0.000 1.047 34 A CB -0.422 18.604 19.000 0.042 0.000 1.147 34 A HN 0.336 8.520 8.150 0.057 0.000 0.489 35 N N -3.030 115.691 118.700 0.036 0.000 3.720 35 N HA -0.061 4.696 4.740 0.027 0.000 0.254 35 N C -0.444 175.080 175.510 0.022 0.000 1.293 35 N CA 0.131 53.198 53.050 0.027 0.000 0.746 35 N CB 0.784 39.285 38.487 0.023 0.000 1.583 35 N HN -0.699 7.705 8.380 0.040 0.000 0.374 36 G N 0.337 109.147 108.800 0.015 0.000 2.473 36 G HA2 -0.099 3.867 3.960 0.010 0.000 0.212 36 G HA3 -0.099 3.865 3.960 0.006 0.000 0.212 36 G C 0.582 175.485 174.900 0.004 0.000 1.211 36 G CA 0.838 45.944 45.100 0.009 0.000 0.813 36 G HN 0.377 8.675 8.290 0.014 0.000 0.541 37 L N -0.037 121.188 121.223 0.003 0.000 1.971 37 L HA -0.473 3.863 4.340 -0.006 0.000 0.215 37 L C 1.690 178.558 176.870 -0.003 0.000 1.072 37 L CA 3.187 58.026 54.840 -0.002 0.000 0.758 37 L CB -0.160 41.899 42.059 -0.001 0.000 0.889 37 L HN -0.455 7.778 8.230 0.005 0.000 0.433 38 Q N -2.656 117.147 119.800 0.006 0.000 2.217 38 Q HA -0.383 3.959 4.340 0.003 0.000 0.209 38 Q C 2.167 178.171 176.000 0.007 0.000 0.988 38 Q CA 3.421 59.231 55.803 0.011 0.000 0.878 38 Q CB -0.353 28.403 28.738 0.030 0.000 0.909 38 Q HN 0.594 8.871 8.270 0.011 0.000 0.424 39 A N -1.044 121.781 122.820 0.009 0.000 1.975 39 A HA -0.160 4.169 4.320 0.016 0.000 0.215 39 A C 1.882 179.455 177.584 -0.018 0.000 1.170 39 A CA 2.515 54.556 52.037 0.006 0.000 0.656 39 A CB -0.393 18.615 19.000 0.014 0.000 0.821 39 A HN -0.129 7.873 8.150 0.010 0.154 0.449 40 L N -1.040 120.172 121.223 -0.019 0.000 2.046 40 L HA -0.462 3.861 4.340 -0.028 0.000 0.208 40 L C 2.053 178.898 176.870 -0.043 0.000 1.077 40 L CA 3.411 58.235 54.840 -0.027 0.000 0.747 40 L CB -0.434 41.613 42.059 -0.020 0.000 0.896 40 L HN 0.307 8.297 8.230 -0.011 0.233 0.432 41 D N -0.897 119.475 120.400 -0.047 0.000 2.091 41 D HA -0.192 4.411 4.640 -0.062 0.000 0.199 41 D C 2.423 178.655 176.300 -0.112 0.000 0.980 41 D CA 3.574 57.533 54.000 -0.069 0.000 0.831 41 D CB 0.304 41.067 40.800 -0.061 0.000 0.987 41 D HN 0.124 8.472 8.370 -0.036 0.000 0.460 42 I N -0.827 119.668 120.570 -0.124 0.000 2.567 42 I HA -0.297 3.725 4.170 -0.352 -0.063 0.257 42 I C 2.352 178.372 176.117 -0.161 0.000 1.184 42 I CA 2.790 63.962 61.300 -0.215 0.000 1.451 42 I CB -1.094 36.818 38.000 -0.146 0.000 1.089 42 I HN -0.256 7.906 8.210 -0.081 0.000 0.441 43 V N 2.253 122.112 119.914 -0.093 0.000 2.244 43 V HA -0.479 3.604 4.120 -0.061 0.000 0.244 43 V C 1.680 177.724 176.094 -0.083 0.000 1.042 43 V CA 5.146 67.404 62.300 -0.071 0.000 1.006 43 V CB -0.294 31.499 31.823 -0.050 0.000 0.641 43 V HN 0.281 8.256 8.190 -0.075 0.170 0.446 44 T N -0.281 114.225 114.554 -0.081 0.000 2.904 44 T HA -0.344 3.967 4.350 -0.065 0.000 0.267 44 T C 1.254 175.896 174.700 -0.096 0.000 1.059 44 T CA 4.411 66.466 62.100 -0.075 0.000 1.137 44 T CB -0.257 68.575 68.868 -0.061 0.000 0.879 44 T HN -0.653 7.541 8.240 -0.077 0.000 0.467 45 K N -0.467 119.850 120.400 -0.137 0.000 2.009 45 K HA -0.311 3.927 4.320 -0.137 0.000 0.210 45 K C 1.305 177.803 176.600 -0.169 0.000 1.049 45 K CA 2.714 58.893 56.287 -0.180 0.000 0.929 45 K CB 0.320 32.648 32.500 -0.287 0.000 0.714 45 K HN 0.118 8.171 8.250 -0.146 0.110 0.440 46 E N -5.620 114.472 120.200 -0.180 0.000 2.474 46 E HA 0.059 4.361 4.350 -0.080 0.000 0.195 46 E C -1.173 175.387 176.600 -0.068 0.000 1.039 46 E CA -0.984 55.355 56.400 -0.101 0.000 0.881 46 E CB 0.608 30.276 29.700 -0.053 0.000 0.970 46 E HN -0.409 7.722 8.360 -0.202 0.108 0.486 47 R N -3.361 117.092 120.500 -0.077 0.000 2.629 47 R HA -0.347 4.083 4.340 -0.066 -0.130 0.225 47 R C -2.280 173.978 176.300 -0.070 0.000 0.777 47 R CA -0.364 55.696 56.100 -0.066 0.000 0.528 47 R CB -2.763 27.503 30.300 -0.056 0.000 1.182 47 R HN -0.457 7.568 8.270 -0.092 0.189 0.520 48 P HA -0.025 4.327 4.420 -0.114 0.000 0.276 48 P C -1.081 176.148 177.300 -0.118 0.000 1.252 48 P CA -0.620 62.418 63.100 -0.104 0.000 0.802 48 P CB 0.766 32.407 31.700 -0.098 0.000 1.035 49 D N -1.796 118.509 120.400 -0.159 0.000 2.339 49 D HA 0.192 4.772 4.640 -0.100 0.000 0.217 49 D C -1.279 174.910 176.300 -0.184 0.000 1.050 49 D CA 1.240 55.155 54.000 -0.142 0.000 0.856 49 D CB 1.609 42.324 40.800 -0.141 0.000 0.922 49 D HN -0.021 8.117 8.370 -0.206 0.109 0.518 50 L N -3.473 117.631 121.223 -0.198 0.000 2.672 50 L HA 0.259 4.461 4.340 -0.230 0.000 0.256 50 L C -2.564 174.222 176.870 -0.140 0.000 0.946 50 L CA 0.420 55.136 54.840 -0.206 0.000 0.889 50 L CB 4.320 46.244 42.059 -0.226 0.000 1.441 50 L HN -0.717 7.332 8.230 -0.183 0.071 0.418 51 V N 1.229 121.078 119.914 -0.109 0.000 2.841 51 V HA 0.597 4.962 4.120 -0.039 -0.268 0.310 51 V C -2.146 173.928 176.094 -0.033 0.000 1.090 51 V CA -1.865 60.402 62.300 -0.056 0.000 0.930 51 V CB 3.769 35.562 31.823 -0.050 0.000 1.014 51 V HN 0.041 8.151 8.190 -0.133 0.000 0.425 52 L N 6.471 127.696 121.223 0.004 0.000 2.343 52 L HA 0.649 5.105 4.340 0.001 -0.116 0.278 52 L C -2.816 174.066 176.870 0.020 0.000 0.996 52 L CA -1.336 53.515 54.840 0.018 0.000 0.831 52 L CB 2.159 44.248 42.059 0.049 0.000 1.232 52 L HN 1.032 9.148 8.230 0.017 0.124 0.413 53 L N 5.649 126.879 121.223 0.012 0.000 2.388 53 L HA 0.951 5.587 4.340 0.033 -0.276 0.264 53 L C -2.680 174.210 176.870 0.033 0.000 0.998 53 L CA -2.135 52.719 54.840 0.024 0.000 0.817 53 L CB 4.805 46.873 42.059 0.015 0.000 1.338 53 L HN 0.973 9.202 8.230 -0.002 0.000 0.414 54 D N 2.564 122.993 120.400 0.048 0.000 2.217 54 D HA 0.311 4.994 4.640 0.072 0.000 0.243 54 D C 0.086 176.416 176.300 0.050 0.000 1.054 54 D CA -1.355 52.684 54.000 0.065 0.000 0.838 54 D CB 2.233 43.087 40.800 0.090 0.000 1.162 54 D HN -0.416 7.984 8.370 0.050 0.000 0.472 55 M N 2.748 122.374 119.600 0.044 0.000 2.180 55 M HA -0.277 4.215 4.480 0.021 0.000 0.260 55 M C 1.634 177.950 176.300 0.027 0.000 1.071 55 M CA 1.601 56.917 55.300 0.027 0.000 1.096 55 M CB -0.832 31.779 32.600 0.018 0.000 1.276 55 M HN -0.175 8.147 8.290 0.053 0.000 0.426 56 K N 0.375 120.793 120.400 0.030 0.000 2.365 56 K HA -0.266 4.063 4.320 0.016 0.000 0.268 56 K C -1.518 175.102 176.600 0.033 0.000 1.173 56 K CA 1.147 57.449 56.287 0.025 0.000 1.204 56 K CB -1.328 31.186 32.500 0.022 0.000 0.832 56 K HN -0.360 7.959 8.250 0.035 -0.047 0.481 57 I N 3.114 123.699 120.570 0.026 0.000 2.722 57 I HA 0.272 4.465 4.170 0.038 0.000 0.295 57 I C -2.478 173.654 176.117 0.024 0.000 1.161 57 I CA -3.365 57.953 61.300 0.030 0.000 1.032 57 I CB 3.477 41.495 38.000 0.029 0.000 1.244 57 I HN -0.198 8.024 8.210 0.019 0.000 0.421 58 P HA 0.070 4.501 4.420 0.019 0.000 0.276 58 P C -0.224 177.087 177.300 0.019 0.000 1.243 58 P CA -0.293 62.820 63.100 0.022 0.000 0.768 58 P CB -0.300 31.416 31.700 0.026 0.000 0.856 59 G N 2.767 111.575 108.800 0.014 0.000 2.788 59 G HA2 -0.282 3.683 3.960 0.010 0.000 0.249 59 G HA3 -0.282 3.685 3.960 0.012 0.000 0.249 59 G C -0.584 174.323 174.900 0.011 0.000 1.008 59 G CA -0.490 44.617 45.100 0.012 0.000 1.220 59 G HN -0.074 8.224 8.290 0.013 0.000 0.506 60 M N 1.712 121.317 119.600 0.008 0.000 4.014 60 M HA -0.312 4.171 4.480 0.005 0.000 0.157 60 M C -1.558 174.747 176.300 0.008 0.000 1.527 60 M CA -0.135 55.169 55.300 0.007 0.000 1.087 60 M CB 0.399 33.003 32.600 0.007 0.000 1.343 60 M HN -0.053 8.241 8.290 0.007 0.000 0.231 61 D N -1.693 118.711 120.400 0.006 0.000 2.307 61 D HA -0.142 4.647 4.640 0.010 -0.142 0.234 61 D C 1.201 177.505 176.300 0.007 0.000 1.308 61 D CA 0.251 54.255 54.000 0.007 0.000 0.886 61 D CB 0.475 41.276 40.800 0.003 0.000 1.202 61 D HN -0.138 8.235 8.370 0.004 0.000 0.479 62 G N -2.961 105.844 108.800 0.008 0.000 2.985 62 G HA2 -0.013 3.952 3.960 0.008 0.000 0.209 62 G HA3 -0.013 3.953 3.960 0.011 0.000 0.209 62 G C 0.798 175.699 174.900 0.002 0.000 1.165 62 G CA 0.633 45.737 45.100 0.007 0.000 0.776 62 G HN -0.087 8.209 8.290 0.009 0.000 0.541 63 I N 0.236 120.805 120.570 -0.002 0.000 2.236 63 I HA -0.462 3.701 4.170 -0.011 0.000 0.249 63 I C 0.926 177.040 176.117 -0.005 0.000 1.102 63 I CA 3.233 64.529 61.300 -0.007 0.000 1.365 63 I CB -0.139 37.856 38.000 -0.009 0.000 1.051 63 I HN -0.150 8.002 8.210 -0.001 0.058 0.420 64 E N -2.245 117.954 120.200 -0.002 0.000 2.075 64 E HA -0.126 4.222 4.350 -0.003 0.000 0.190 64 E C 2.038 178.637 176.600 -0.001 0.000 0.969 64 E CA 2.086 58.485 56.400 -0.002 0.000 0.815 64 E CB 0.252 29.951 29.700 -0.001 0.000 0.776 64 E HN -0.695 7.661 8.360 -0.001 0.003 0.457 65 I N 0.583 121.153 120.570 0.001 0.000 2.053 65 I HA -0.482 3.689 4.170 0.000 0.000 0.236 65 I C 1.891 178.008 176.117 -0.000 0.000 1.038 65 I CA 3.776 65.077 61.300 0.001 0.000 1.304 65 I CB -0.973 37.030 38.000 0.004 0.000 1.023 65 I HN -0.738 7.473 8.210 0.002 0.000 0.395 66 L N -2.915 118.308 121.223 0.000 0.000 2.129 66 L HA -0.303 4.036 4.340 -0.002 0.000 0.212 66 L C 2.865 179.735 176.870 -0.001 0.000 1.087 66 L CA 2.366 57.206 54.840 -0.001 0.000 0.757 66 L CB -2.235 39.825 42.059 0.001 0.000 0.896 66 L HN 0.247 8.370 8.230 0.002 0.107 0.434 67 K N -0.043 120.356 120.400 -0.002 0.000 1.973 67 K HA -0.393 3.927 4.320 -0.001 0.000 0.210 67 K C 2.574 179.173 176.600 -0.002 0.000 1.045 67 K CA 4.103 60.389 56.287 -0.002 0.000 0.937 67 K CB -0.238 32.260 32.500 -0.003 0.000 0.721 67 K HN -0.649 7.467 8.250 -0.002 0.133 0.438 68 R N -0.861 119.638 120.500 -0.002 0.000 2.105 68 R HA -0.358 3.980 4.340 -0.003 0.000 0.239 68 R C 2.873 179.170 176.300 -0.004 0.000 1.135 68 R CA 3.312 59.411 56.100 -0.003 0.000 0.967 68 R CB -0.131 30.168 30.300 -0.003 0.000 0.861 68 R HN 0.535 8.686 8.270 -0.002 0.117 0.442 69 M N -0.898 118.699 119.600 -0.005 0.000 2.082 69 M HA -0.450 4.024 4.480 -0.008 0.000 0.258 69 M C 1.674 177.970 176.300 -0.007 0.000 1.071 69 M CA 4.415 59.711 55.300 -0.007 0.000 1.103 69 M CB 0.110 32.705 32.600 -0.008 0.000 1.307 69 M HN 0.666 8.830 8.290 -0.004 0.125 0.409 70 K N -0.865 119.532 120.400 -0.004 0.000 2.062 70 K HA -0.121 4.313 4.320 -0.004 -0.116 0.205 70 K C 2.158 178.758 176.600 -0.001 0.000 1.051 70 K CA 2.343 58.629 56.287 -0.002 0.000 0.941 70 K CB -0.663 31.838 32.500 0.003 0.000 0.719 70 K HN -0.501 7.747 8.250 -0.003 0.000 0.440 71 V N -0.380 119.533 119.914 -0.001 0.000 2.568 71 V HA -0.316 3.804 4.120 0.001 0.000 0.253 71 V C 2.108 178.201 176.094 -0.002 0.000 1.072 71 V CA 2.811 65.111 62.300 -0.001 0.000 1.084 71 V CB -0.585 31.238 31.823 -0.001 0.000 0.676 71 V HN 0.367 8.439 8.190 -0.001 0.118 0.469 72 I N -1.024 119.544 120.570 -0.004 0.000 2.202 72 I HA -0.282 3.885 4.170 -0.005 0.000 0.242 72 I C 0.357 176.470 176.117 -0.005 0.000 1.091 72 I CA 1.996 63.293 61.300 -0.005 0.000 1.368 72 I CB -0.218 37.778 38.000 -0.007 0.000 1.058 72 I HN -0.046 7.931 8.210 -0.004 0.231 0.410 73 D N -5.274 115.123 120.400 -0.005 0.000 2.655 73 D HA 0.284 4.922 4.640 -0.003 0.000 0.229 73 D C -1.538 174.762 176.300 -0.001 0.000 1.229 73 D CA -0.531 53.466 54.000 -0.004 0.000 0.807 73 D CB 3.285 44.081 40.800 -0.007 0.000 1.514 73 D HN -0.937 7.348 8.370 -0.005 0.082 0.444 74 E N -1.079 119.122 120.200 0.002 0.000 2.463 74 E HA -0.087 4.267 4.350 0.007 0.000 0.193 74 E C -0.603 176.003 176.600 0.011 0.000 1.041 74 E CA 1.006 57.410 56.400 0.007 0.000 0.879 74 E CB 0.083 29.788 29.700 0.008 0.000 0.997 74 E HN 0.225 8.586 8.360 0.001 0.000 0.478 75 N N -2.641 116.062 118.700 0.006 0.000 2.254 75 N HA -0.007 4.745 4.740 0.020 0.000 0.190 75 N C -0.602 174.911 175.510 0.003 0.000 1.107 75 N CA 0.080 53.136 53.050 0.010 0.000 0.869 75 N CB 0.582 39.072 38.487 0.004 0.000 0.983 75 N HN -0.186 8.120 8.380 0.001 0.074 0.487 76 I N 1.491 122.057 120.570 -0.005 0.000 2.471 76 I HA -0.067 4.088 4.170 -0.025 0.000 0.286 76 I C -1.327 174.774 176.117 -0.027 0.000 1.079 76 I CA 0.463 61.752 61.300 -0.019 0.000 1.398 76 I CB 0.361 38.349 38.000 -0.020 0.000 1.403 76 I HN -0.837 7.328 8.210 -0.004 0.043 0.530 77 R N 8.994 129.461 120.500 -0.055 0.000 2.388 77 R HA 0.255 4.551 4.340 -0.073 0.000 0.314 77 R C -2.315 173.911 176.300 -0.122 0.000 0.959 77 R CA -0.746 55.293 56.100 -0.101 0.000 0.851 77 R CB 1.212 31.409 30.300 -0.172 0.000 1.168 77 R HN 0.184 8.417 8.270 -0.061 0.000 0.472 78 V N 4.859 124.710 119.914 -0.105 0.000 3.049 78 V HA 0.403 4.634 4.120 -0.103 -0.172 0.309 78 V C -2.342 173.686 176.094 -0.110 0.000 1.148 78 V CA -1.983 60.261 62.300 -0.093 0.000 0.990 78 V CB 3.846 35.637 31.823 -0.053 0.000 1.039 78 V HN 0.402 8.539 8.190 -0.089 0.000 0.430 79 I N 4.571 125.074 120.570 -0.112 0.000 2.460 79 I HA 0.175 4.212 4.170 -0.222 0.000 0.298 79 I C -1.424 174.626 176.117 -0.112 0.000 0.989 79 I CA -1.355 59.839 61.300 -0.176 0.000 1.173 79 I CB 2.948 40.821 38.000 -0.213 0.000 1.338 79 I HN 0.701 8.758 8.210 -0.082 0.103 0.456 80 I N 1.856 122.354 120.570 -0.121 0.000 2.577 80 I HA 1.109 5.536 4.170 0.002 -0.256 0.305 80 I C -1.499 174.624 176.117 0.011 0.000 0.986 80 I CA -2.670 58.621 61.300 -0.015 0.000 1.189 80 I CB 3.264 41.294 38.000 0.050 0.000 1.355 80 I HN -0.375 7.723 8.210 -0.186 0.000 0.476 81 M N 1.940 121.599 119.600 0.099 0.000 2.271 81 M HA 0.671 5.501 4.480 0.297 -0.172 0.285 81 M C -1.249 175.182 176.300 0.218 0.000 1.059 81 M CA -0.701 54.737 55.300 0.230 0.000 0.940 81 M CB 2.658 35.398 32.600 0.233 0.000 1.636 81 M HN -0.101 8.239 8.290 0.082 0.000 0.460 82 T N 0.650 115.348 114.554 0.240 0.000 3.033 82 T HA 0.188 4.612 4.350 0.124 0.000 0.362 82 T C -1.751 173.011 174.700 0.103 0.000 1.723 82 T CA -0.687 61.494 62.100 0.134 0.000 1.110 82 T CB 2.568 71.478 68.868 0.070 0.000 1.515 82 T HN 0.844 9.269 8.240 0.307 0.000 0.484 83 A N 3.624 126.440 122.820 -0.006 0.000 2.531 83 A HA -0.043 4.242 4.320 -0.059 0.000 0.236 83 A C -0.293 177.228 177.584 -0.104 0.000 1.062 83 A CA 0.368 52.328 52.037 -0.128 0.000 0.760 83 A CB 0.087 18.917 19.000 -0.283 0.000 0.995 83 A HN 0.377 8.508 8.150 -0.031 0.000 0.501 84 Y N -0.646 119.668 120.300 0.022 0.000 3.168 84 Y HA -0.176 4.392 4.550 0.030 0.000 0.373 84 Y C -0.707 175.197 175.900 0.007 0.000 1.073 84 Y CA -1.206 56.908 58.100 0.023 0.000 2.070 84 Y CB -2.609 35.868 38.460 0.029 0.000 2.252 84 Y HN 0.221 8.469 8.280 -0.053 0.000 0.404 85 G N 1.701 110.443 108.800 -0.097 0.000 2.739 85 G HA2 0.171 4.095 3.960 -0.060 0.000 0.200 85 G HA3 0.171 4.042 3.960 -0.148 0.000 0.200 85 G C -0.407 174.476 174.900 -0.029 0.000 1.069 85 G CA 0.304 45.350 45.100 -0.090 0.000 0.768 85 G HN 0.335 8.496 8.290 -0.087 0.077 0.565 86 E N 0.642 120.827 120.200 -0.025 0.000 2.598 86 E HA 0.298 4.636 4.350 -0.020 0.000 0.233 86 E C 0.730 177.316 176.600 -0.022 0.000 1.173 86 E CA -2.102 54.285 56.400 -0.022 0.000 1.473 86 E CB -0.626 29.056 29.700 -0.029 0.000 1.398 86 E HN -0.602 7.741 8.360 -0.028 0.000 0.431 87 L N 0.139 121.363 121.223 0.001 0.000 2.103 87 L HA -0.521 3.811 4.340 -0.014 0.000 0.215 87 L C 1.537 178.383 176.870 -0.040 0.000 1.080 87 L CA 3.781 58.618 54.840 -0.006 0.000 0.764 87 L CB -0.741 41.337 42.059 0.030 0.000 0.890 87 L HN 0.028 8.200 8.230 0.021 0.071 0.435 88 D N -1.814 118.570 120.400 -0.027 0.000 2.160 88 D HA -0.425 4.200 4.640 -0.024 0.000 0.189 88 D C 2.084 178.351 176.300 -0.055 0.000 1.003 88 D CA 3.537 57.518 54.000 -0.032 0.000 0.846 88 D CB -0.305 40.482 40.800 -0.022 0.000 0.949 88 D HN -0.085 8.266 8.370 -0.015 0.010 0.446 89 M N -0.589 118.974 119.600 -0.062 0.000 2.077 89 M HA -0.321 4.120 4.480 -0.064 0.000 0.261 89 M C 2.031 178.237 176.300 -0.157 0.000 1.070 89 M CA 3.629 58.881 55.300 -0.080 0.000 1.125 89 M CB -0.074 32.490 32.600 -0.060 0.000 1.339 89 M HN -0.547 7.713 8.290 -0.050 0.000 0.409 90 I N 0.181 120.628 120.570 -0.205 0.000 2.236 90 I HA -0.542 3.302 4.170 -0.543 0.000 0.249 90 I C 2.743 178.489 176.117 -0.618 0.000 1.102 90 I CA 4.146 65.168 61.300 -0.464 0.000 1.365 90 I CB -0.459 37.361 38.000 -0.300 0.000 1.051 90 I HN -0.247 7.883 8.210 -0.135 0.000 0.420 91 Q N -1.779 117.864 119.800 -0.260 0.000 1.993 91 Q HA -0.453 3.824 4.340 -0.104 0.000 0.202 91 Q C 2.592 178.538 176.000 -0.089 0.000 0.984 91 Q CA 3.431 59.156 55.803 -0.130 0.000 0.837 91 Q CB -0.261 28.447 28.738 -0.051 0.000 0.902 91 Q HN 0.581 8.535 8.270 -0.169 0.214 0.423 92 E N 0.512 120.665 120.200 -0.079 0.000 2.086 92 E HA -0.382 3.958 4.350 -0.016 0.000 0.200 92 E C 2.368 178.957 176.600 -0.019 0.000 1.012 92 E CA 3.083 59.460 56.400 -0.038 0.000 0.812 92 E CB -0.088 29.591 29.700 -0.035 0.000 0.743 92 E HN -0.508 7.802 8.360 -0.084 0.000 0.453 93 S N -1.475 114.189 115.700 -0.061 0.000 2.407 93 S HA -0.389 4.101 4.470 0.033 0.000 0.235 93 S C 2.041 176.756 174.600 0.191 0.000 1.036 93 S CA 3.300 61.523 58.200 0.040 0.000 1.013 93 S CB -0.500 62.699 63.200 -0.002 0.000 0.820 93 S HN 0.122 8.347 8.310 -0.147 -0.004 0.476 94 K N 1.835 122.361 120.400 0.210 0.000 1.984 94 K HA -0.222 4.244 4.320 0.245 0.000 0.209 94 K C 3.013 179.673 176.600 0.100 0.000 1.046 94 K CA 2.827 59.251 56.287 0.228 0.000 0.934 94 K CB -0.127 32.535 32.500 0.269 0.000 0.717 94 K HN 0.212 8.352 8.250 0.064 0.148 0.438 95 E N -1.178 119.061 120.200 0.065 0.000 2.409 95 E HA -0.248 4.126 4.350 0.038 0.000 0.198 95 E C 2.460 179.079 176.600 0.033 0.000 1.024 95 E CA 1.992 58.415 56.400 0.039 0.000 0.861 95 E CB -0.654 29.061 29.700 0.024 0.000 0.788 95 E HN -0.545 7.848 8.360 0.055 0.000 0.521 96 L N -2.769 118.478 121.223 0.040 0.000 2.341 96 L HA -0.186 4.166 4.340 0.020 0.000 0.214 96 L C -0.130 176.758 176.870 0.030 0.000 1.115 96 L CA 0.274 55.132 54.840 0.030 0.000 0.820 96 L CB 0.269 42.345 42.059 0.027 0.000 0.944 96 L HN -0.039 8.108 8.230 0.055 0.115 0.452 97 G N -4.135 104.689 108.800 0.040 0.000 2.141 97 G HA2 -0.316 3.664 3.960 0.034 0.000 0.195 97 G HA3 -0.316 3.660 3.960 0.028 0.000 0.195 97 G C -0.623 174.293 174.900 0.027 0.000 1.012 97 G CA -0.193 44.927 45.100 0.033 0.000 0.696 97 G HN -0.403 7.753 8.290 0.054 0.167 0.508 98 A N -0.536 122.305 122.820 0.035 0.000 2.346 98 A HA -0.019 4.293 4.320 -0.013 0.000 0.252 98 A C 0.038 177.581 177.584 -0.068 0.000 1.089 98 A CA -0.507 51.529 52.037 -0.002 0.000 0.797 98 A CB 1.268 20.311 19.000 0.072 0.000 1.047 98 A HN -0.199 7.993 8.150 0.069 0.000 0.494 99 L N -1.136 120.011 121.223 -0.128 0.000 2.023 99 L HA -0.109 4.216 4.340 -0.025 0.000 0.205 99 L C 0.868 177.587 176.870 -0.252 0.000 1.073 99 L CA 1.828 56.585 54.840 -0.139 0.000 0.745 99 L CB -0.228 41.711 42.059 -0.200 0.000 0.900 99 L HN 0.143 8.291 8.230 -0.137 0.000 0.435 100 T N -6.772 107.497 114.554 -0.475 0.000 2.669 100 T HA 0.065 3.876 4.350 -0.899 0.000 0.302 100 T C -2.764 171.342 174.700 -0.990 0.000 1.659 100 T CA -0.647 60.996 62.100 -0.761 0.000 0.979 100 T CB 0.993 69.582 68.868 -0.465 0.000 1.895 100 T HN -0.427 7.552 8.240 -0.435 0.000 0.466 101 H N -1.148 117.710 119.070 -0.354 0.000 3.096 101 H HA 0.353 4.857 4.556 -0.341 -0.153 0.335 101 H C -0.842 174.452 175.328 -0.057 0.000 0.990 101 H CA -1.069 54.832 56.048 -0.246 0.000 1.393 101 H CB 2.050 31.776 29.762 -0.061 0.000 1.742 101 H HN 0.124 8.112 8.280 -0.486 0.000 0.501 102 F N 2.445 122.529 119.950 0.224 0.000 2.483 102 F HA 0.350 5.016 4.527 0.232 0.000 0.329 102 F C -1.364 174.643 175.800 0.344 0.000 1.064 102 F CA -2.350 55.813 58.000 0.271 0.000 0.986 102 F CB 2.865 42.017 39.000 0.254 0.000 1.218 102 F HN 0.199 8.493 8.300 -0.010 0.000 0.484 103 A N -0.661 122.486 122.820 0.544 0.000 2.312 103 A HA 0.331 5.018 4.320 0.299 -0.189 0.328 103 A C 0.349 177.941 177.584 0.014 0.000 1.158 103 A CA -2.012 50.216 52.037 0.319 0.000 0.821 103 A CB 1.308 20.509 19.000 0.336 0.000 1.170 103 A HN 0.225 8.687 8.150 0.522 0.000 0.490 104 K N 0.215 120.525 120.400 -0.149 0.000 2.067 104 K HA -0.352 3.687 4.320 -0.469 0.000 0.226 104 K C -1.333 174.369 176.600 -1.497 0.000 1.046 104 K CA 3.926 59.844 56.287 -0.615 0.000 0.967 104 K CB -1.704 30.611 32.500 -0.308 0.000 0.749 104 K HN 0.330 8.577 8.250 -0.008 -0.002 0.456 105 P HA 0.015 4.087 4.420 -0.580 0.000 0.268 105 P C -1.423 175.661 177.300 -0.360 0.000 1.541 105 P CA -0.279 62.517 63.100 -0.506 0.000 1.093 105 P CB -1.453 30.137 31.700 -0.183 0.000 1.551 106 F N 1.772 121.717 119.950 -0.007 0.000 2.577 106 F HA 0.269 4.754 4.527 -0.071 0.000 0.318 106 F C -1.663 174.079 175.800 -0.098 0.000 1.065 106 F CA -2.975 54.980 58.000 -0.074 0.000 0.929 106 F CB 1.399 40.331 39.000 -0.114 0.000 1.237 106 F HN -0.693 7.061 8.300 -0.911 0.000 0.468 107 D N 1.268 121.730 120.400 0.102 0.000 2.248 107 D HA 0.283 4.968 4.640 0.074 0.000 0.246 107 D C 0.062 176.320 176.300 -0.070 0.000 1.027 107 D CA -1.142 52.873 54.000 0.025 0.000 0.853 107 D CB 2.882 43.677 40.800 -0.007 0.000 1.243 107 D HN 0.046 8.428 8.370 0.021 0.000 0.462 108 I N 3.530 124.061 120.570 -0.064 0.000 2.226 108 I HA -0.371 3.704 4.170 -0.159 0.000 0.245 108 I C 1.270 177.322 176.117 -0.108 0.000 1.100 108 I CA 2.171 63.403 61.300 -0.113 0.000 1.374 108 I CB 0.345 38.284 38.000 -0.102 0.000 1.057 108 I HN 0.441 8.636 8.210 -0.026 0.000 0.413 109 D N -1.602 118.752 120.400 -0.075 0.000 2.172 109 D HA -0.341 4.263 4.640 -0.060 0.000 0.196 109 D C 1.485 177.750 176.300 -0.058 0.000 0.999 109 D CA 3.359 57.324 54.000 -0.059 0.000 0.856 109 D CB -0.089 40.687 40.800 -0.039 0.000 0.934 109 D HN 0.040 8.375 8.370 -0.059 0.000 0.453 110 E N -2.250 117.902 120.200 -0.080 0.000 2.072 110 E HA -0.230 4.094 4.350 -0.044 0.000 0.190 110 E C 2.707 179.241 176.600 -0.111 0.000 0.982 110 E CA 2.272 58.620 56.400 -0.086 0.000 0.803 110 E CB -0.019 29.615 29.700 -0.109 0.000 0.755 110 E HN -0.698 7.506 8.360 -0.086 0.105 0.453 111 I N 0.612 121.067 120.570 -0.192 0.000 2.614 111 I HA -0.366 3.716 4.170 -0.147 0.000 0.258 111 I C 1.444 177.559 176.117 -0.003 0.000 1.189 111 I CA 3.211 64.417 61.300 -0.156 0.000 1.462 111 I CB -0.432 37.421 38.000 -0.245 0.000 1.092 111 I HN -0.401 7.583 8.210 -0.215 0.096 0.442 112 R N -1.622 118.861 120.500 -0.028 0.000 2.235 112 R HA -0.270 4.088 4.340 0.030 0.000 0.213 112 R C 2.217 178.548 176.300 0.052 0.000 1.059 112 R CA 3.328 59.433 56.100 0.008 0.000 0.997 112 R CB -0.619 29.661 30.300 -0.033 0.000 0.884 112 R HN 0.461 8.454 8.270 -0.065 0.238 0.462 113 D N 0.466 120.893 120.400 0.044 0.000 2.120 113 D HA -0.132 4.541 4.640 0.056 0.000 0.202 113 D C 1.316 177.677 176.300 0.102 0.000 0.972 113 D CA 3.509 57.546 54.000 0.062 0.000 0.837 113 D CB -0.047 40.781 40.800 0.046 0.000 0.989 113 D HN -0.353 7.856 8.370 0.018 0.171 0.469 114 A N -0.637 122.261 122.820 0.130 0.000 1.902 114 A HA -0.222 4.202 4.320 0.174 0.000 0.217 114 A C 2.176 179.885 177.584 0.208 0.000 1.181 114 A CA 3.066 55.214 52.037 0.184 0.000 0.623 114 A CB -0.423 18.724 19.000 0.245 0.000 0.818 114 A HN -0.716 7.503 8.150 0.115 0.000 0.443 115 V N -1.536 118.493 119.914 0.191 0.000 2.358 115 V HA -0.543 3.693 4.120 0.194 0.000 0.246 115 V C 1.580 177.797 176.094 0.204 0.000 1.047 115 V CA 5.564 67.992 62.300 0.215 0.000 1.035 115 V CB -0.062 31.939 31.823 0.296 0.000 0.658 115 V HN 0.148 8.440 8.190 0.170 0.000 0.452 116 K N -1.703 118.795 120.400 0.164 0.000 2.432 116 K HA -0.155 4.375 4.320 0.144 -0.124 0.196 116 K C 0.954 177.621 176.600 0.111 0.000 1.038 116 K CA 2.299 58.665 56.287 0.131 0.000 0.986 116 K CB -0.191 32.368 32.500 0.099 0.000 0.782 116 K HN -0.166 7.975 8.250 0.144 0.196 0.485 117 K N -2.228 118.248 120.400 0.127 0.000 2.242 117 K HA -0.121 4.237 4.320 0.064 0.000 0.200 117 K C 0.798 177.458 176.600 0.100 0.000 1.050 117 K CA 1.966 58.311 56.287 0.097 0.000 0.981 117 K CB 0.733 33.288 32.500 0.092 0.000 0.795 117 K HN -0.318 7.842 8.250 0.152 0.181 0.477 118 Y N -1.998 118.324 120.300 0.037 0.000 2.301 118 Y HA -0.080 4.477 4.550 0.012 0.000 0.295 118 Y C -0.582 175.324 175.900 0.010 0.000 1.126 118 Y CA 1.573 59.685 58.100 0.020 0.000 1.154 118 Y CB 2.067 40.541 38.460 0.023 0.000 1.075 118 Y HN -0.184 8.070 8.280 0.292 0.201 0.534 119 L N -1.534 119.852 121.223 0.272 0.000 2.334 119 L HA 0.494 4.919 4.340 0.142 0.000 0.270 119 L C -1.675 175.256 176.870 0.101 0.000 1.018 119 L CA -2.775 52.157 54.840 0.152 0.000 0.811 119 L CB 1.368 43.479 42.059 0.086 0.000 1.271 119 L HN 0.386 8.637 8.230 0.263 0.137 0.443 120 P HA 0.088 4.543 4.420 0.059 0.000 0.232 120 P C -1.657 175.696 177.300 0.089 0.000 1.738 120 P CA -0.533 62.600 63.100 0.055 0.000 0.948 120 P CB -1.733 29.983 31.700 0.027 0.000 1.943 121 L N 1.018 122.319 121.223 0.130 0.000 2.468 121 L HA 0.027 4.516 4.340 0.248 0.000 0.254 121 L C 0.454 177.412 176.870 0.147 0.000 1.171 121 L CA -0.506 54.451 54.840 0.196 0.000 0.809 121 L CB 1.222 43.435 42.059 0.256 0.000 1.155 121 L HN -0.287 7.943 8.230 0.128 0.077 0.473 122 K N 1.026 121.517 120.400 0.152 0.000 2.920 122 K HA 0.161 4.528 4.320 0.079 0.000 0.175 122 K C -1.574 175.063 176.600 0.063 0.000 1.099 122 K CA -0.435 55.909 56.287 0.095 0.000 0.939 122 K CB 0.017 32.572 32.500 0.092 0.000 1.148 122 K HN -0.018 8.350 8.250 0.196 0.000 0.613 123 S N 0.931 116.661 115.700 0.050 0.000 2.541 123 S HA 0.032 4.503 4.470 0.001 0.000 0.283 123 S C 0.768 175.374 174.600 0.010 0.000 1.196 123 S CA -0.671 57.538 58.200 0.016 0.000 1.062 123 S CB 1.219 64.421 63.200 0.005 0.000 1.009 123 S HN -0.182 8.164 8.310 0.061 0.000 0.502 124 N N 0.000 118.698 118.700 -0.003 0.000 1.763 124 N HA 0.000 4.741 4.740 0.001 0.000 0.220 124 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 124 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 124 N HN 0.000 8.372 8.380 -0.014 0.000 0.667