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 2ka5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSDKIHHHH HHMFPYKIVD DVVILMPNKE LNIENAHLFK KWVFDEFLNK DATA SEQUENCE GYNKIFLVLS DVESIDSFSL GVIVNILKSI SSSGGFFALV SPNEKVERVL DATA SEQUENCE SLTNLDRIVK IYDTISEAME EVRRK 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 G N 3.262 112.059 108.800 -0.005 0.000 2.321 2 G HA2 0.466 4.428 3.960 0.003 0.000 0.339 2 G HA3 0.466 4.426 3.960 0.000 0.000 0.339 2 G C -2.082 172.820 174.900 0.004 0.000 1.518 2 G CA -0.573 44.527 45.100 -0.000 0.000 0.994 2 G HN 1.088 9.373 8.290 -0.007 0.000 0.668 3 S N -1.071 114.632 115.700 0.006 0.000 3.400 3 S HA -0.225 4.244 4.470 -0.002 0.000 0.854 3 S C -1.276 173.329 174.600 0.007 0.000 1.167 3 S CA 0.403 58.606 58.200 0.004 0.000 0.985 3 S CB 0.483 63.688 63.200 0.007 0.000 0.666 3 S HN 0.204 8.516 8.310 0.004 0.000 0.276 4 D N -0.108 120.293 120.400 0.003 0.000 2.304 4 D HA -0.031 4.616 4.640 0.011 0.000 0.250 4 D C -0.183 176.126 176.300 0.015 0.000 1.107 4 D CA -0.142 53.862 54.000 0.008 0.000 0.885 4 D CB 0.632 41.435 40.800 0.004 0.000 1.192 4 D HN 0.089 8.456 8.370 -0.005 0.000 0.436 5 K N 1.516 121.930 120.400 0.024 0.000 2.278 5 K HA -0.013 4.332 4.320 0.042 0.000 0.289 5 K C -0.798 175.827 176.600 0.042 0.000 1.080 5 K CA 0.163 56.473 56.287 0.039 0.000 0.934 5 K CB -0.685 31.843 32.500 0.045 0.000 1.093 5 K HN 0.188 8.452 8.250 0.023 0.000 0.459 6 I N 4.539 125.132 120.570 0.038 0.000 2.542 6 I HA 0.092 4.252 4.170 -0.016 0.000 0.278 6 I C -1.929 174.206 176.117 0.031 0.000 1.069 6 I CA 0.192 61.486 61.300 -0.008 0.000 1.100 6 I CB 0.948 38.920 38.000 -0.046 0.000 1.204 6 I HN 0.030 8.268 8.210 0.046 0.000 0.470 7 H N 8.400 127.414 119.070 -0.095 0.000 3.198 7 H HA 0.179 4.699 4.556 -0.060 0.000 0.317 7 H C -0.866 174.488 175.328 0.043 0.000 1.178 7 H CA -0.502 55.530 56.048 -0.027 0.000 1.609 7 H CB 0.995 30.796 29.762 0.064 0.000 1.819 7 H HN 0.045 8.350 8.280 0.042 0.000 0.533 8 H N 3.205 122.225 119.070 -0.085 0.000 2.801 8 H HA -0.074 4.495 4.556 0.021 0.000 0.377 8 H C 0.383 175.621 175.328 -0.150 0.000 1.304 8 H CA -0.116 55.894 56.048 -0.063 0.000 1.451 8 H CB 0.715 30.461 29.762 -0.027 0.000 1.474 8 H HN 0.173 8.232 8.280 -0.368 0.000 0.620 9 H N 0.692 119.807 119.070 0.074 0.000 2.908 9 H HA 0.008 4.595 4.556 0.052 0.000 0.269 9 H C -0.663 174.714 175.328 0.081 0.000 1.303 9 H CA 0.373 56.459 56.048 0.063 0.000 1.341 9 H CB -0.878 28.940 29.762 0.093 0.000 1.519 9 H HN 0.289 8.748 8.280 0.299 0.000 0.505 10 H N 6.336 125.278 119.070 -0.212 0.000 3.074 10 H HA 0.140 4.579 4.556 -0.194 0.000 0.227 10 H C -1.290 173.915 175.328 -0.204 0.000 1.365 10 H CA 0.100 56.038 56.048 -0.183 0.000 1.078 10 H CB -0.253 29.458 29.762 -0.085 0.000 2.347 10 H HN 0.533 8.712 8.280 -0.168 0.000 0.567 11 H N -1.778 117.088 119.070 -0.340 0.000 2.871 11 H HA -0.036 4.348 4.556 -0.287 0.000 0.355 11 H C -0.920 174.132 175.328 -0.459 0.000 1.092 11 H CA -0.511 55.288 56.048 -0.415 0.000 1.420 11 H CB 0.576 30.007 29.762 -0.552 0.000 1.400 11 H HN -0.309 7.680 8.280 -0.486 0.000 0.604 12 H N 4.085 122.885 119.070 -0.449 0.000 2.455 12 H HA -0.013 4.292 4.556 -0.418 0.000 0.333 12 H C -1.295 173.855 175.328 -0.297 0.000 1.180 12 H CA 0.373 56.193 56.048 -0.380 0.000 1.738 12 H CB 1.088 30.681 29.762 -0.283 0.000 1.548 12 H HN 0.059 8.176 8.280 -0.272 0.000 0.642 13 M N 0.429 119.679 119.600 -0.583 0.000 2.295 13 M HA 0.024 4.228 4.480 -0.459 0.000 0.219 13 M C -1.761 174.390 176.300 -0.248 0.000 0.981 13 M CA -0.009 54.988 55.300 -0.506 0.000 1.019 13 M CB 0.927 33.129 32.600 -0.663 0.000 2.528 13 M HN -0.275 7.861 8.290 -0.256 0.000 0.445 14 F N 4.752 124.632 119.950 -0.116 0.000 2.541 14 F HA 0.239 4.594 4.527 -0.286 0.000 0.378 14 F C -0.989 174.809 175.800 -0.002 0.000 1.068 14 F CA -3.134 54.780 58.000 -0.145 0.000 1.199 14 F CB -0.093 38.871 39.000 -0.060 0.000 1.091 14 F HN -0.072 7.932 8.300 -0.494 0.000 0.555 15 P HA 0.124 4.603 4.420 0.099 0.000 0.277 15 P C -2.264 175.248 177.300 0.355 0.000 1.354 15 P CA -0.373 62.839 63.100 0.187 0.000 0.891 15 P CB -0.959 30.834 31.700 0.154 0.000 1.058 16 Y N -1.027 119.384 120.300 0.185 0.000 2.788 16 Y HA 0.479 5.189 4.550 0.124 -0.086 0.335 16 Y C -2.309 173.657 175.900 0.109 0.000 1.287 16 Y CA -1.663 56.536 58.100 0.165 0.000 1.068 16 Y CB 2.258 40.879 38.460 0.268 0.000 1.340 16 Y HN -0.531 7.752 8.280 0.004 0.000 0.449 17 K N -2.004 118.518 120.400 0.203 0.000 2.439 17 K HA 0.404 4.674 4.320 -0.083 0.000 0.260 17 K C -2.428 174.267 176.600 0.158 0.000 1.032 17 K CA -1.477 54.857 56.287 0.079 0.000 0.882 17 K CB 3.545 36.063 32.500 0.030 0.000 1.420 17 K HN 0.570 8.897 8.250 0.302 0.104 0.455 18 I N -0.413 120.205 120.570 0.080 0.000 2.603 18 I HA 0.501 4.725 4.170 -0.116 -0.124 0.300 18 I C -0.919 175.203 176.117 0.008 0.000 1.017 18 I CA -1.288 60.014 61.300 0.004 0.000 1.098 18 I CB 3.199 41.240 38.000 0.068 0.000 1.279 18 I HN 0.238 8.482 8.210 0.056 0.000 0.437 19 V N 3.450 123.354 119.914 -0.018 0.000 3.139 19 V HA 0.214 4.354 4.120 0.033 0.000 0.310 19 V C -0.382 175.737 176.094 0.042 0.000 1.260 19 V CA -3.216 59.095 62.300 0.018 0.000 1.064 19 V CB 2.362 34.199 31.823 0.023 0.000 1.160 19 V HN 0.733 8.773 8.190 -0.085 0.099 0.470 20 D N 1.180 121.610 120.400 0.050 0.000 2.106 20 D HA -0.276 4.401 4.640 0.062 0.000 0.191 20 D C -0.041 176.313 176.300 0.090 0.000 0.997 20 D CA 2.999 57.035 54.000 0.060 0.000 0.834 20 D CB 0.289 41.115 40.800 0.044 0.000 0.956 20 D HN 0.394 8.791 8.370 0.046 0.000 0.448 21 D N -5.533 114.921 120.400 0.089 0.000 2.540 21 D HA 0.145 4.943 4.640 0.263 0.000 0.229 21 D C -2.152 174.238 176.300 0.151 0.000 1.250 21 D CA -0.292 53.804 54.000 0.160 0.000 0.817 21 D CB 1.276 42.124 40.800 0.079 0.000 1.060 21 D HN 0.266 8.670 8.370 0.056 0.000 0.508 22 V N -2.384 117.513 119.914 -0.027 0.000 3.019 22 V HA 0.462 4.541 4.120 -0.304 -0.142 0.317 22 V C -1.657 174.195 176.094 -0.403 0.000 1.094 22 V CA -2.645 59.499 62.300 -0.261 0.000 1.000 22 V CB 3.504 35.160 31.823 -0.279 0.000 1.060 22 V HN -0.761 7.378 8.190 0.001 0.052 0.443 23 V N 2.616 122.174 119.914 -0.594 0.000 2.577 23 V HA 0.303 4.234 4.120 -0.517 -0.121 0.303 23 V C -1.564 174.249 176.094 -0.468 0.000 1.042 23 V CA -0.634 61.258 62.300 -0.679 0.000 0.872 23 V CB 3.150 34.233 31.823 -1.234 0.000 0.998 23 V HN -0.146 7.623 8.190 -0.702 0.000 0.423 24 I N 6.523 126.969 120.570 -0.207 0.000 2.337 24 I HA 0.252 4.566 4.170 0.033 -0.125 0.285 24 I C -0.986 175.143 176.117 0.020 0.000 1.041 24 I CA -3.073 58.221 61.300 -0.010 0.000 1.199 24 I CB -0.937 37.121 38.000 0.097 0.000 1.370 24 I HN 0.916 8.926 8.210 -0.147 0.111 0.470 25 L N 7.914 129.126 121.223 -0.018 0.000 2.282 25 L HA 0.267 4.721 4.340 0.191 0.000 0.287 25 L C -1.166 175.819 176.870 0.191 0.000 1.075 25 L CA -0.609 54.275 54.840 0.073 0.000 0.839 25 L CB -0.551 41.443 42.059 -0.108 0.000 1.219 25 L HN 0.833 9.048 8.230 -0.025 0.000 0.434 26 M N 3.793 123.531 119.600 0.230 0.000 2.480 26 M HA 0.512 5.107 4.480 0.191 0.000 0.320 26 M C -2.156 174.276 176.300 0.219 0.000 1.141 26 M CA -2.930 52.490 55.300 0.200 0.000 1.102 26 M CB 0.407 33.099 32.600 0.154 0.000 1.249 26 M HN 0.188 8.642 8.290 0.274 0.000 0.446 27 P HA 0.204 4.783 4.420 0.265 0.000 0.274 27 P C -1.642 175.760 177.300 0.169 0.000 1.237 27 P CA -0.395 62.856 63.100 0.251 0.000 0.793 27 P CB 2.004 33.889 31.700 0.308 0.000 0.977 28 N N -1.567 117.217 118.700 0.140 0.000 3.039 28 N HA -0.038 4.889 4.740 0.093 -0.131 0.188 28 N C -1.128 174.430 175.510 0.080 0.000 1.310 28 N CA 0.447 53.556 53.050 0.098 0.000 1.111 28 N CB 1.353 39.891 38.487 0.084 0.000 1.311 28 N HN -0.157 8.315 8.380 0.153 0.000 0.490 29 K N -2.039 118.400 120.400 0.065 0.000 3.253 29 K HA 0.342 4.688 4.320 0.043 0.000 0.174 29 K C -1.390 175.229 176.600 0.032 0.000 1.071 29 K CA 0.014 56.327 56.287 0.043 0.000 0.836 29 K CB -0.396 32.123 32.500 0.030 0.000 0.922 29 K HN -0.059 8.230 8.250 0.066 0.000 0.565 30 E N -0.739 119.486 120.200 0.043 0.000 2.753 30 E HA 0.046 4.400 4.350 0.007 0.000 0.218 30 E C -1.018 175.589 176.600 0.012 0.000 0.956 30 E CA -0.249 56.168 56.400 0.029 0.000 1.244 30 E CB 0.401 30.132 29.700 0.051 0.000 1.114 30 E HN -0.075 8.322 8.360 0.063 0.000 0.530 31 L N 2.886 124.103 121.223 -0.009 0.000 2.803 31 L HA 0.077 4.325 4.340 -0.153 0.000 0.241 31 L C -1.137 175.684 176.870 -0.081 0.000 1.404 31 L CA -0.785 54.002 54.840 -0.089 0.000 1.211 31 L CB -2.441 39.558 42.059 -0.100 0.000 1.585 31 L HN -0.114 8.122 8.230 0.010 0.000 0.430 32 N N -1.054 117.603 118.700 -0.072 0.000 2.434 32 N HA 0.099 4.784 4.740 -0.092 0.000 0.266 32 N C 1.114 176.531 175.510 -0.155 0.000 1.223 32 N CA -1.347 51.645 53.050 -0.096 0.000 0.972 32 N CB 1.429 39.870 38.487 -0.077 0.000 1.207 32 N HN -0.404 7.847 8.380 -0.054 0.096 0.525 33 I N -1.368 119.032 120.570 -0.283 0.000 2.264 33 I HA -0.410 3.314 4.170 -0.743 0.000 0.248 33 I C 1.159 177.101 176.117 -0.291 0.000 1.111 33 I CA 3.468 64.427 61.300 -0.569 0.000 1.382 33 I CB -0.246 37.263 38.000 -0.818 0.000 1.060 33 I HN 0.573 8.629 8.210 -0.256 0.000 0.418 34 E N -3.020 117.092 120.200 -0.147 0.000 2.347 34 E HA -0.244 4.090 4.350 -0.028 0.000 0.196 34 E C 0.408 177.038 176.600 0.051 0.000 1.008 34 E CA 1.786 58.166 56.400 -0.034 0.000 0.852 34 E CB -0.000 29.689 29.700 -0.018 0.000 0.783 34 E HN -0.152 8.436 8.360 -0.144 -0.314 0.505 35 N N -1.950 116.776 118.700 0.043 0.000 2.735 35 N HA 0.140 5.012 4.740 0.221 0.000 0.312 35 N C -1.967 173.590 175.510 0.078 0.000 1.843 35 N CA -1.058 52.073 53.050 0.136 0.000 0.945 35 N CB 0.255 38.823 38.487 0.134 0.000 1.299 35 N HN -0.495 7.700 8.380 -0.028 0.169 0.489 36 A N 0.292 123.200 122.820 0.146 0.000 1.728 36 A HA 0.234 4.533 4.320 -0.035 0.000 0.202 36 A C -0.272 177.494 177.584 0.303 0.000 1.758 36 A CA 1.063 53.203 52.037 0.172 0.000 1.146 36 A CB 0.199 19.378 19.000 0.298 0.000 1.056 36 A HN -0.688 7.515 8.150 0.182 0.057 0.539 37 H N 1.168 120.415 119.070 0.296 0.000 2.319 37 H HA -0.312 4.342 4.556 0.162 0.000 0.299 37 H C 2.037 177.452 175.328 0.144 0.000 1.092 37 H CA 4.677 60.843 56.048 0.196 0.000 1.302 37 H CB 0.612 30.479 29.762 0.174 0.000 1.373 37 H HN -0.302 8.261 8.280 0.472 0.000 0.497 38 L N -3.449 117.943 121.223 0.281 0.000 2.141 38 L HA -0.269 4.138 4.340 0.113 0.000 0.209 38 L C 0.946 177.990 176.870 0.290 0.000 1.094 38 L CA 2.754 57.713 54.840 0.198 0.000 0.763 38 L CB -1.008 41.153 42.059 0.171 0.000 0.908 38 L HN -0.237 8.179 8.230 0.311 0.000 0.437 39 F N 0.240 120.308 119.950 0.196 0.000 2.065 39 F HA -0.425 4.460 4.527 0.597 0.000 0.298 39 F C 1.184 177.094 175.800 0.184 0.000 1.112 39 F CA 3.746 61.950 58.000 0.340 0.000 1.212 39 F CB -0.240 38.926 39.000 0.278 0.000 0.975 39 F HN -0.501 8.009 8.300 0.462 0.067 0.476 40 K N -1.684 118.860 120.400 0.239 0.000 2.063 40 K HA -0.479 3.863 4.320 0.038 0.000 0.208 40 K C 2.291 178.852 176.600 -0.065 0.000 1.048 40 K CA 3.274 59.573 56.287 0.020 0.000 0.928 40 K CB -0.623 31.818 32.500 -0.099 0.000 0.713 40 K HN -0.668 7.757 8.250 0.292 0.000 0.442 41 K N -1.228 119.104 120.400 -0.114 0.000 2.147 41 K HA -0.284 3.913 4.320 -0.205 0.000 0.205 41 K C 2.728 179.308 176.600 -0.034 0.000 1.049 41 K CA 2.849 59.063 56.287 -0.122 0.000 0.936 41 K CB -0.411 32.017 32.500 -0.120 0.000 0.722 41 K HN -0.847 7.266 8.250 -0.076 0.092 0.446 42 W N 1.218 122.414 121.300 -0.174 0.000 2.381 42 W HA -0.257 4.227 4.660 -0.293 0.000 0.321 42 W C 1.172 177.450 176.519 -0.401 0.000 1.196 42 W CA 3.175 60.329 57.345 -0.318 0.000 1.304 42 W CB -0.130 29.103 29.460 -0.378 0.000 1.166 42 W HN 0.339 8.533 8.180 0.183 0.096 0.473 43 V N -0.438 118.861 119.914 -1.024 0.000 2.317 43 V HA -0.651 2.602 4.120 -1.446 0.000 0.251 43 V C 2.475 178.283 176.094 -0.478 0.000 1.065 43 V CA 4.841 66.554 62.300 -0.979 0.000 1.049 43 V CB -0.844 30.525 31.823 -0.757 0.000 0.651 43 V HN 0.150 7.853 8.190 -0.812 0.000 0.450 44 F N -1.320 118.377 119.950 -0.423 0.000 2.216 44 F HA -0.352 4.035 4.527 -0.233 0.000 0.300 44 F C 1.470 177.111 175.800 -0.265 0.000 1.085 44 F CA 4.468 62.305 58.000 -0.272 0.000 1.326 44 F CB -0.160 38.727 39.000 -0.188 0.000 1.027 44 F HN 0.492 8.714 8.300 0.066 0.117 0.497 45 D N -3.383 116.923 120.400 -0.158 0.000 2.449 45 D HA 0.030 4.611 4.640 -0.099 0.000 0.210 45 D C 0.902 177.021 176.300 -0.302 0.000 1.094 45 D CA 0.810 54.719 54.000 -0.152 0.000 0.846 45 D CB 0.725 41.496 40.800 -0.048 0.000 1.003 45 D HN -0.225 7.884 8.370 -0.210 0.135 0.504 46 E N -1.587 118.225 120.200 -0.646 0.000 2.190 46 E HA -0.110 3.874 4.350 -0.610 0.000 0.191 46 E C 0.052 176.013 176.600 -1.065 0.000 0.978 46 E CA 1.547 57.322 56.400 -1.042 0.000 0.839 46 E CB 0.843 29.419 29.700 -1.874 0.000 0.787 46 E HN 0.088 8.005 8.360 -0.739 0.000 0.473 47 F N -5.856 113.888 119.950 -0.342 0.000 2.102 47 F HA 0.169 4.749 4.527 0.087 0.000 0.254 47 F C 1.103 176.821 175.800 -0.136 0.000 0.975 47 F CA 1.036 58.910 58.000 -0.209 0.000 1.176 47 F CB 1.057 39.751 39.000 -0.510 0.000 1.358 47 F HN -0.504 7.345 8.300 -0.752 0.000 0.728 48 L N 0.554 121.693 121.223 -0.138 0.000 1.976 48 L HA -0.256 4.182 4.340 -0.168 -0.200 0.209 48 L C 2.997 179.736 176.870 -0.219 0.000 1.071 48 L CA 3.052 57.738 54.840 -0.256 0.000 0.746 48 L CB -0.414 41.292 42.059 -0.588 0.000 0.890 48 L HN 0.096 8.200 8.230 -0.210 0.000 0.432 49 N N -1.177 117.393 118.700 -0.216 0.000 2.166 49 N HA -0.253 4.402 4.740 -0.142 0.000 0.186 49 N C 1.839 177.284 175.510 -0.108 0.000 1.019 49 N CA 2.550 55.517 53.050 -0.137 0.000 0.856 49 N CB -0.337 38.101 38.487 -0.082 0.000 0.993 49 N HN 0.190 8.311 8.380 -0.244 0.113 0.426 50 K N -2.404 117.939 120.400 -0.095 0.000 2.360 50 K HA -0.205 4.061 4.320 -0.090 0.000 0.201 50 K C 0.653 177.140 176.600 -0.187 0.000 1.046 50 K CA 1.202 57.434 56.287 -0.092 0.000 0.940 50 K CB -0.009 32.494 32.500 0.004 0.000 0.748 50 K HN -0.107 8.010 8.250 -0.100 0.073 0.465 51 G N -3.608 105.086 108.800 -0.176 0.000 2.255 51 G HA2 -0.295 3.572 3.960 -0.155 0.000 0.196 51 G HA3 -0.295 3.499 3.960 -0.277 0.000 0.196 51 G C -0.356 174.426 174.900 -0.196 0.000 0.998 51 G CA -0.488 44.483 45.100 -0.216 0.000 0.656 51 G HN -0.529 7.509 8.290 -0.119 0.180 0.490 52 Y N 1.563 121.803 120.300 -0.101 0.000 2.496 52 Y HA -0.130 4.355 4.550 -0.107 0.000 0.334 52 Y C -0.522 175.285 175.900 -0.156 0.000 1.080 52 Y CA 1.176 59.204 58.100 -0.120 0.000 1.355 52 Y CB -0.329 38.066 38.460 -0.109 0.000 1.193 52 Y HN -0.253 8.043 8.280 0.026 0.000 0.523 53 N N 2.960 121.678 118.700 0.031 0.000 2.214 53 N HA 0.072 4.784 4.740 -0.047 0.000 0.214 53 N C -1.794 173.702 175.510 -0.022 0.000 1.132 53 N CA 0.079 53.120 53.050 -0.016 0.000 0.856 53 N CB 1.315 39.802 38.487 -0.001 0.000 1.020 53 N HN 0.379 8.797 8.380 0.063 0.000 0.509 54 K N -0.965 119.373 120.400 -0.103 0.000 2.695 54 K HA 0.720 5.233 4.320 -0.115 -0.262 0.255 54 K C -1.943 174.363 176.600 -0.489 0.000 1.016 54 K CA -0.456 55.693 56.287 -0.230 0.000 0.928 54 K CB 2.567 34.934 32.500 -0.222 0.000 1.235 54 K HN -0.448 7.682 8.250 -0.097 0.062 0.467 55 I N 2.984 123.277 120.570 -0.461 0.000 2.648 55 I HA 0.517 4.408 4.170 -0.709 -0.147 0.304 55 I C -1.590 174.322 176.117 -0.341 0.000 1.009 55 I CA -1.602 59.362 61.300 -0.559 0.000 1.114 55 I CB 3.771 41.383 38.000 -0.647 0.000 1.293 55 I HN -0.302 7.776 8.210 -0.220 0.000 0.449 56 F N 2.228 122.194 119.950 0.028 0.000 2.588 56 F HA 0.893 5.904 4.527 0.421 -0.232 0.314 56 F C -1.521 174.403 175.800 0.208 0.000 1.069 56 F CA -3.106 55.018 58.000 0.207 0.000 0.931 56 F CB 4.315 43.365 39.000 0.084 0.000 1.260 56 F HN 0.672 8.811 8.300 -0.268 0.000 0.465 57 L N 2.480 124.040 121.223 0.562 0.000 2.316 57 L HA 0.773 5.520 4.340 0.302 -0.225 0.280 57 L C -1.899 175.134 176.870 0.271 0.000 1.006 57 L CA -1.735 53.345 54.840 0.399 0.000 0.836 57 L CB 2.639 45.016 42.059 0.530 0.000 1.221 57 L HN 0.345 8.941 8.230 0.610 0.000 0.418 58 V N 7.049 127.090 119.914 0.211 0.000 2.530 58 V HA 0.059 4.455 4.120 0.130 -0.198 0.282 58 V C -0.258 175.923 176.094 0.145 0.000 1.048 58 V CA 0.540 62.931 62.300 0.151 0.000 0.997 58 V CB 0.562 32.460 31.823 0.127 0.000 0.987 58 V HN -0.187 8.130 8.190 0.212 0.000 0.477 59 L N 4.850 126.142 121.223 0.114 0.000 2.728 59 L HA 0.276 4.688 4.340 0.119 0.000 0.238 59 L C 1.418 178.336 176.870 0.079 0.000 1.143 59 L CA -0.303 54.599 54.840 0.102 0.000 0.937 59 L CB -0.359 41.754 42.059 0.090 0.000 1.225 59 L HN 0.782 9.071 8.230 0.098 0.000 0.507 60 S N 1.675 117.419 115.700 0.073 0.000 2.365 60 S HA -0.348 4.151 4.470 0.049 0.000 0.225 60 S C 0.693 175.328 174.600 0.057 0.000 1.039 60 S CA 3.221 61.456 58.200 0.058 0.000 1.033 60 S CB -0.106 63.126 63.200 0.054 0.000 0.887 60 S HN 0.158 8.456 8.310 0.079 0.060 0.447 61 D N -2.427 118.014 120.400 0.069 0.000 2.328 61 D HA 0.153 4.825 4.640 0.053 0.000 0.226 61 D C -1.131 175.208 176.300 0.065 0.000 1.066 61 D CA 0.675 54.714 54.000 0.064 0.000 0.861 61 D CB 0.434 41.277 40.800 0.072 0.000 0.912 61 D HN 0.189 8.608 8.370 0.081 0.000 0.521 62 V N -1.025 118.929 119.914 0.067 0.000 2.577 62 V HA 0.293 4.447 4.120 0.057 0.000 0.303 62 V C -1.094 175.031 176.094 0.052 0.000 1.042 62 V CA -2.174 60.164 62.300 0.064 0.000 0.872 62 V CB 2.226 34.099 31.823 0.084 0.000 0.998 62 V HN -0.623 7.525 8.190 0.068 0.083 0.423 63 E N 7.284 127.509 120.200 0.042 0.000 2.076 63 E HA -0.186 4.184 4.350 0.034 0.000 0.190 63 E C -0.852 175.769 176.600 0.035 0.000 0.979 63 E CA 1.800 58.221 56.400 0.034 0.000 0.807 63 E CB 0.645 30.361 29.700 0.027 0.000 0.761 63 E HN 0.423 8.807 8.360 0.039 0.000 0.454 64 S N -5.098 110.624 115.700 0.037 0.000 2.703 64 S HA 0.018 4.512 4.470 0.039 0.000 0.273 64 S C -1.957 172.665 174.600 0.037 0.000 1.178 64 S CA -0.434 57.788 58.200 0.036 0.000 0.838 64 S CB 1.384 64.601 63.200 0.028 0.000 1.178 64 S HN -0.580 7.753 8.310 0.037 0.000 0.494 65 I N 0.379 120.970 120.570 0.035 0.000 3.074 65 I HA 0.213 4.398 4.170 0.025 0.000 0.310 65 I C -1.761 174.376 176.117 0.033 0.000 1.153 65 I CA -0.914 60.405 61.300 0.032 0.000 0.993 65 I CB 2.943 40.966 38.000 0.038 0.000 1.237 65 I HN -0.037 8.193 8.210 0.034 0.000 0.443 66 D N 3.584 124.006 120.400 0.036 0.000 2.329 66 D HA 0.247 4.914 4.640 0.045 0.000 0.246 66 D C 1.053 177.401 176.300 0.079 0.000 1.111 66 D CA -0.564 53.469 54.000 0.055 0.000 0.941 66 D CB 2.362 43.196 40.800 0.058 0.000 1.169 66 D HN 0.331 8.718 8.370 0.027 0.000 0.441 67 S N 2.294 118.044 115.700 0.082 0.000 2.420 67 S HA -0.391 4.107 4.470 0.046 0.000 0.237 67 S C 1.723 176.376 174.600 0.089 0.000 1.023 67 S CA 3.107 61.349 58.200 0.071 0.000 0.991 67 S CB 0.112 63.347 63.200 0.060 0.000 0.792 67 S HN 0.468 8.820 8.310 0.070 0.000 0.488 68 F N 1.345 121.290 119.950 -0.008 0.000 2.014 68 F HA -0.274 4.254 4.527 0.002 0.000 0.295 68 F C 2.131 177.920 175.800 -0.019 0.000 1.145 68 F CA 2.780 60.775 58.000 -0.008 0.000 1.178 68 F CB 0.182 39.177 39.000 -0.009 0.000 0.972 68 F HN -0.447 7.981 8.300 0.270 0.035 0.476 69 S N -0.319 115.530 115.700 0.248 0.000 2.453 69 S HA -0.209 4.318 4.470 0.096 0.000 0.231 69 S C 1.823 176.442 174.600 0.031 0.000 1.005 69 S CA 2.065 60.315 58.200 0.084 0.000 0.949 69 S CB -0.271 62.897 63.200 -0.053 0.000 0.774 69 S HN -0.326 8.141 8.310 0.263 0.000 0.510 70 L N 1.002 122.251 121.223 0.043 0.000 2.137 70 L HA -0.295 4.079 4.340 0.057 0.000 0.213 70 L C 1.196 178.084 176.870 0.031 0.000 1.085 70 L CA 2.720 57.585 54.840 0.042 0.000 0.760 70 L CB -0.168 41.913 42.059 0.036 0.000 0.893 70 L HN -0.151 8.115 8.230 0.061 0.000 0.434 71 G N -4.777 104.020 108.800 -0.006 0.000 2.603 71 G HA2 -0.055 3.902 3.960 -0.004 0.000 0.214 71 G HA3 -0.055 3.864 3.960 -0.069 0.000 0.214 71 G C 0.753 175.648 174.900 -0.009 0.000 1.140 71 G CA 1.333 46.418 45.100 -0.025 0.000 0.800 71 G HN -0.616 7.628 8.290 -0.023 0.032 0.533 72 V N 4.001 123.914 119.914 -0.002 0.000 2.427 72 V HA -0.556 3.572 4.120 0.013 0.000 0.248 72 V C 1.288 177.459 176.094 0.127 0.000 1.051 72 V CA 3.568 65.896 62.300 0.046 0.000 1.048 72 V CB -0.010 31.852 31.823 0.065 0.000 0.666 72 V HN -0.410 7.644 8.190 -0.007 0.132 0.456 73 I N -0.757 119.909 120.570 0.160 0.000 2.118 73 I HA -0.560 3.802 4.170 0.320 0.000 0.241 73 I C 1.703 177.989 176.117 0.282 0.000 1.070 73 I CA 4.274 65.735 61.300 0.268 0.000 1.327 73 I CB -0.689 37.469 38.000 0.264 0.000 1.034 73 I HN 0.171 8.449 8.210 0.113 0.000 0.405 74 V N -1.226 118.787 119.914 0.164 0.000 2.287 74 V HA -0.587 3.618 4.120 0.141 0.000 0.248 74 V C 1.838 178.001 176.094 0.115 0.000 1.053 74 V CA 4.251 66.623 62.300 0.121 0.000 1.027 74 V CB -0.914 30.940 31.823 0.050 0.000 0.646 74 V HN -0.660 7.600 8.190 0.116 0.000 0.447 75 N N 0.577 119.327 118.700 0.083 0.000 2.104 75 N HA -0.319 4.448 4.740 0.046 0.000 0.190 75 N C 2.653 178.221 175.510 0.096 0.000 1.024 75 N CA 3.730 56.818 53.050 0.063 0.000 0.853 75 N CB 0.094 38.597 38.487 0.026 0.000 1.008 75 N HN -0.420 7.935 8.380 0.070 0.067 0.424 76 I N -0.928 119.707 120.570 0.109 0.000 2.264 76 I HA -0.390 3.841 4.170 0.101 0.000 0.248 76 I C 1.559 177.713 176.117 0.062 0.000 1.111 76 I CA 3.923 65.254 61.300 0.053 0.000 1.382 76 I CB -0.321 37.636 38.000 -0.071 0.000 1.060 76 I HN 0.443 8.727 8.210 0.124 0.000 0.418 77 L N -0.113 121.247 121.223 0.228 0.000 1.994 77 L HA -0.423 4.118 4.340 0.334 0.000 0.208 77 L C 1.587 178.493 176.870 0.061 0.000 1.071 77 L CA 3.680 58.669 54.840 0.248 0.000 0.745 77 L CB -0.949 41.245 42.059 0.224 0.000 0.892 77 L HN -0.407 7.853 8.230 0.261 0.127 0.431 78 K N -1.002 119.428 120.400 0.049 0.000 2.044 78 K HA -0.362 3.951 4.320 -0.011 0.000 0.210 78 K C 3.378 179.986 176.600 0.014 0.000 1.049 78 K CA 3.275 59.572 56.287 0.017 0.000 0.927 78 K CB -0.385 32.130 32.500 0.025 0.000 0.713 78 K HN 0.344 8.572 8.250 0.075 0.067 0.443 79 S N 0.638 116.364 115.700 0.044 0.000 2.351 79 S HA -0.292 4.215 4.470 0.062 0.000 0.220 79 S C 1.840 176.397 174.600 -0.072 0.000 1.035 79 S CA 3.399 61.618 58.200 0.031 0.000 1.031 79 S CB -0.745 62.533 63.200 0.129 0.000 0.928 79 S HN -0.143 8.212 8.310 0.075 0.000 0.433 80 I N 1.693 122.203 120.570 -0.100 0.000 2.151 80 I HA -0.545 3.532 4.170 -0.154 0.000 0.243 80 I C 1.887 177.955 176.117 -0.083 0.000 1.080 80 I CA 4.283 65.515 61.300 -0.113 0.000 1.339 80 I CB -0.427 37.520 38.000 -0.088 0.000 1.039 80 I HN -0.266 7.898 8.210 -0.077 0.000 0.409 81 S N 0.309 115.953 115.700 -0.093 0.000 2.399 81 S HA -0.230 4.303 4.470 -0.169 -0.165 0.231 81 S C 1.767 176.336 174.600 -0.051 0.000 1.022 81 S CA 3.273 61.402 58.200 -0.119 0.000 0.983 81 S CB -0.238 62.873 63.200 -0.147 0.000 0.803 81 S HN 0.398 8.661 8.310 -0.078 0.000 0.480 82 S N 0.172 115.849 115.700 -0.038 0.000 2.425 82 S HA -0.004 4.460 4.470 -0.010 0.000 0.225 82 S C 1.739 176.325 174.600 -0.023 0.000 1.024 82 S CA 1.841 60.029 58.200 -0.019 0.000 0.951 82 S CB 0.420 63.615 63.200 -0.007 0.000 0.796 82 S HN -0.521 7.635 8.310 -0.044 0.128 0.498 83 S N -0.978 114.694 115.700 -0.046 0.000 2.461 83 S HA -0.026 4.414 4.470 -0.049 0.000 0.228 83 S C 0.800 175.383 174.600 -0.029 0.000 1.005 83 S CA 1.654 59.820 58.200 -0.057 0.000 0.942 83 S CB 1.223 64.356 63.200 -0.112 0.000 0.776 83 S HN -0.251 7.924 8.310 -0.063 0.098 0.514 84 G N 0.114 108.913 108.800 -0.002 0.000 2.227 84 G HA2 -0.191 3.803 3.960 0.056 0.000 0.168 84 G HA3 -0.191 3.780 3.960 0.018 0.000 0.168 84 G C -1.203 173.748 174.900 0.085 0.000 1.006 84 G CA -0.172 44.950 45.100 0.037 0.000 0.684 84 G HN -0.239 8.019 8.290 -0.007 0.028 0.489 85 G N -1.733 107.111 108.800 0.073 0.000 2.820 85 G HA2 0.949 5.018 3.960 0.173 0.000 0.291 85 G HA3 0.949 5.017 3.960 0.050 -0.078 0.291 85 G C -2.826 172.204 174.900 0.217 0.000 1.323 85 G CA -1.829 43.350 45.100 0.131 0.000 1.055 85 G HN -0.237 7.958 8.290 0.013 0.103 0.520 86 F N -3.512 116.461 119.950 0.039 0.000 2.603 86 F HA 0.281 4.869 4.527 0.102 0.000 0.317 86 F C -2.347 173.559 175.800 0.177 0.000 1.066 86 F CA -0.890 57.170 58.000 0.101 0.000 0.941 86 F CB 5.261 44.325 39.000 0.108 0.000 1.291 86 F HN 0.346 8.795 8.300 0.249 0.000 0.472 87 F N 1.505 121.480 119.950 0.042 0.000 2.596 87 F HA 0.949 5.752 4.527 0.104 -0.214 0.311 87 F C -2.702 173.226 175.800 0.214 0.000 1.116 87 F CA -2.086 55.965 58.000 0.086 0.000 0.957 87 F CB 3.746 42.724 39.000 -0.036 0.000 1.250 87 F HN 0.039 8.362 8.300 0.039 0.000 0.444 88 A N 4.093 127.032 122.820 0.198 0.000 2.564 88 A HA 0.791 5.107 4.320 -0.235 -0.137 0.288 88 A C -2.550 175.095 177.584 0.102 0.000 1.164 88 A CA -1.990 50.090 52.037 0.071 0.000 0.712 88 A CB 3.755 23.026 19.000 0.451 0.000 1.303 88 A HN -0.111 8.509 8.150 0.784 0.000 0.418 89 L N -4.606 116.647 121.223 0.050 0.000 2.271 89 L HA 0.911 5.591 4.340 0.212 -0.212 0.265 89 L C -0.782 176.145 176.870 0.095 0.000 1.013 89 L CA -1.866 53.033 54.840 0.098 0.000 0.820 89 L CB 2.693 44.772 42.059 0.033 0.000 1.352 89 L HN 0.267 8.400 8.230 0.019 0.108 0.443 90 V N -2.852 117.114 119.914 0.087 0.000 2.932 90 V HA 0.414 4.774 4.120 0.051 -0.209 0.307 90 V C -0.345 175.782 176.094 0.055 0.000 1.147 90 V CA -1.985 60.347 62.300 0.054 0.000 0.951 90 V CB 4.404 36.243 31.823 0.026 0.000 1.031 90 V HN 0.609 8.868 8.190 0.115 0.000 0.426 91 S N 2.567 118.290 115.700 0.039 0.000 3.405 91 S HA -0.287 4.198 4.470 0.025 0.000 0.373 91 S C -2.201 172.421 174.600 0.037 0.000 0.939 91 S CA 0.258 58.478 58.200 0.034 0.000 1.295 91 S CB 0.067 63.289 63.200 0.036 0.000 0.919 91 S HN 0.093 8.326 8.310 0.034 0.097 0.535 92 P HA 0.076 4.518 4.420 0.037 0.000 0.268 92 P C -1.143 176.168 177.300 0.019 0.000 1.541 92 P CA -0.940 62.174 63.100 0.024 0.000 1.093 92 P CB -0.944 30.760 31.700 0.007 0.000 1.551 93 N N 4.463 123.179 118.700 0.026 0.000 2.344 93 N HA -0.328 4.423 4.740 0.018 0.000 0.236 93 N C 0.701 176.221 175.510 0.016 0.000 1.279 93 N CA -0.098 52.965 53.050 0.022 0.000 0.882 93 N CB 0.680 39.183 38.487 0.027 0.000 1.110 93 N HN -0.284 8.117 8.380 0.035 0.000 0.436 94 E N 0.764 120.971 120.200 0.012 0.000 2.204 94 E HA -0.344 4.008 4.350 0.004 0.000 0.195 94 E C 1.765 178.370 176.600 0.009 0.000 0.990 94 E CA 3.225 59.630 56.400 0.008 0.000 0.821 94 E CB 0.049 29.752 29.700 0.006 0.000 0.750 94 E HN 0.615 8.982 8.360 0.013 0.000 0.477 95 K N -2.333 118.075 120.400 0.013 0.000 2.097 95 K HA -0.167 4.160 4.320 0.012 0.000 0.205 95 K C 1.736 178.346 176.600 0.017 0.000 1.050 95 K CA 2.433 58.729 56.287 0.015 0.000 0.938 95 K CB -0.544 31.966 32.500 0.018 0.000 0.718 95 K HN 0.076 8.291 8.250 0.015 0.045 0.442 96 V N -4.534 115.392 119.914 0.020 0.000 2.535 96 V HA 0.006 4.140 4.120 0.023 0.000 0.246 96 V C 1.485 177.587 176.094 0.013 0.000 1.045 96 V CA 2.822 65.135 62.300 0.022 0.000 1.058 96 V CB -0.233 31.609 31.823 0.032 0.000 0.689 96 V HN -0.432 7.679 8.190 0.022 0.093 0.461 97 E N 1.346 121.550 120.200 0.008 0.000 2.160 97 E HA -0.411 3.936 4.350 -0.006 0.000 0.195 97 E C 2.158 178.757 176.600 -0.003 0.000 0.991 97 E CA 3.785 60.184 56.400 -0.002 0.000 0.810 97 E CB -0.354 29.343 29.700 -0.005 0.000 0.742 97 E HN 0.065 8.431 8.360 0.010 0.000 0.466 98 R N -2.484 118.017 120.500 0.002 0.000 2.120 98 R HA -0.203 4.136 4.340 -0.002 0.000 0.234 98 R C 2.512 178.814 176.300 0.002 0.000 1.123 98 R CA 2.479 58.580 56.100 0.001 0.000 0.975 98 R CB -0.697 29.605 30.300 0.003 0.000 0.866 98 R HN -0.419 7.840 8.270 0.004 0.014 0.446 99 V N -0.513 119.404 119.914 0.005 0.000 2.949 99 V HA -0.074 4.050 4.120 0.005 0.000 0.245 99 V C 0.568 176.664 176.094 0.004 0.000 1.086 99 V CA 1.797 64.101 62.300 0.007 0.000 1.097 99 V CB 0.991 32.822 31.823 0.013 0.000 0.762 99 V HN -0.110 7.919 8.190 0.007 0.165 0.470 100 L N -1.056 120.169 121.223 0.002 0.000 2.353 100 L HA -0.364 3.976 4.340 -0.000 0.000 0.220 100 L C 2.104 178.966 176.870 -0.013 0.000 1.133 100 L CA 3.369 58.207 54.840 -0.004 0.000 0.798 100 L CB -1.464 40.590 42.059 -0.007 0.000 0.922 100 L HN 0.666 8.791 8.230 0.004 0.107 0.445 101 S N -0.292 115.401 115.700 -0.012 0.000 2.341 101 S HA -0.165 4.293 4.470 -0.019 0.000 0.216 101 S C 1.714 176.308 174.600 -0.010 0.000 1.034 101 S CA 3.924 62.116 58.200 -0.014 0.000 0.964 101 S CB -0.130 63.063 63.200 -0.013 0.000 0.882 101 S HN -0.462 7.802 8.310 -0.008 0.041 0.469 102 L N -0.151 121.069 121.223 -0.006 0.000 2.549 102 L HA -0.136 4.201 4.340 -0.005 0.000 0.230 102 L C 1.392 178.260 176.870 -0.003 0.000 1.162 102 L CA 2.273 57.110 54.840 -0.004 0.000 0.834 102 L CB -0.580 41.479 42.059 -0.001 0.000 0.947 102 L HN -0.298 7.929 8.230 -0.005 0.000 0.452 103 T N -2.874 111.678 114.554 -0.003 0.000 3.144 103 T HA 0.050 4.398 4.350 -0.003 0.000 0.290 103 T C -0.808 173.888 174.700 -0.006 0.000 0.966 103 T CA -0.564 61.534 62.100 -0.003 0.000 0.907 103 T CB 0.686 69.555 68.868 0.003 0.000 1.152 103 T HN -0.562 7.585 8.240 -0.005 0.090 0.532 104 N N 0.943 119.637 118.700 -0.011 0.000 2.614 104 N HA -0.381 4.399 4.740 -0.019 -0.051 0.276 104 N C -1.215 174.284 175.510 -0.018 0.000 1.119 104 N CA 1.684 54.725 53.050 -0.016 0.000 0.742 104 N CB -1.342 37.136 38.487 -0.016 0.000 0.900 104 N HN 0.168 8.432 8.380 -0.010 0.110 0.549 105 L N -0.696 120.515 121.223 -0.021 0.000 2.488 105 L HA 0.242 4.569 4.340 -0.021 0.000 0.186 105 L C 0.181 177.019 176.870 -0.053 0.000 1.124 105 L CA 1.586 56.411 54.840 -0.026 0.000 0.838 105 L CB 1.395 43.449 42.059 -0.009 0.000 1.107 105 L HN 0.354 8.472 8.230 -0.021 0.099 0.494 106 D N -0.435 119.933 120.400 -0.054 0.000 2.182 106 D HA -0.274 4.453 4.640 -0.095 -0.145 0.201 106 D C 1.671 177.930 176.300 -0.069 0.000 0.986 106 D CA 2.956 56.913 54.000 -0.073 0.000 0.847 106 D CB 0.094 40.856 40.800 -0.063 0.000 0.942 106 D HN -0.476 7.871 8.370 -0.040 0.000 0.467 107 R N -4.096 116.373 120.500 -0.051 0.000 2.323 107 R HA -0.101 4.212 4.340 -0.044 0.000 0.198 107 R C 0.750 177.024 176.300 -0.043 0.000 0.988 107 R CA 1.195 57.269 56.100 -0.042 0.000 1.041 107 R CB -0.064 30.217 30.300 -0.031 0.000 0.926 107 R HN -0.144 8.064 8.270 -0.043 0.036 0.476 108 I N -3.453 117.083 120.570 -0.056 0.000 3.878 108 I HA 0.080 4.219 4.170 -0.052 0.000 0.273 108 I C 0.104 176.162 176.117 -0.098 0.000 1.165 108 I CA 0.759 62.022 61.300 -0.062 0.000 1.360 108 I CB 2.518 40.489 38.000 -0.047 0.000 1.539 108 I HN -0.365 7.607 8.210 -0.065 0.199 0.447 109 V N -0.175 119.660 119.914 -0.133 0.000 2.612 109 V HA 0.062 4.045 4.120 -0.228 0.000 0.301 109 V C -1.222 174.761 176.094 -0.185 0.000 1.046 109 V CA -0.990 61.176 62.300 -0.223 0.000 0.946 109 V CB 1.618 33.222 31.823 -0.365 0.000 1.003 109 V HN 0.035 8.049 8.190 -0.115 0.107 0.459 110 K N 2.639 122.948 120.400 -0.152 0.000 2.180 110 K HA 0.010 4.244 4.320 -0.142 0.000 0.251 110 K C -0.987 175.516 176.600 -0.161 0.000 1.014 110 K CA 0.334 56.553 56.287 -0.114 0.000 0.913 110 K CB 1.056 33.599 32.500 0.072 0.000 1.008 110 K HN -0.427 7.726 8.250 -0.162 0.000 0.490 111 I N -0.832 119.563 120.570 -0.292 0.000 2.722 111 I HA 0.148 4.407 4.170 -0.080 -0.137 0.295 111 I C -1.039 174.770 176.117 -0.513 0.000 1.161 111 I CA -0.952 60.208 61.300 -0.233 0.000 1.032 111 I CB 3.778 41.681 38.000 -0.163 0.000 1.244 111 I HN 0.099 8.042 8.210 -0.445 0.000 0.421 112 Y N 3.834 124.078 120.300 -0.092 0.000 2.644 112 Y HA 0.214 4.716 4.550 -0.081 0.000 0.338 112 Y C -0.942 174.908 175.900 -0.083 0.000 1.119 112 Y CA -0.776 57.263 58.100 -0.101 0.000 1.060 112 Y CB 3.799 42.159 38.460 -0.167 0.000 1.294 112 Y HN 0.020 8.335 8.280 0.058 0.000 0.472 113 D N 0.209 120.671 120.400 0.103 0.000 2.149 113 D HA 0.045 4.701 4.640 0.028 0.000 0.206 113 D C 0.367 176.682 176.300 0.026 0.000 0.967 113 D CA 2.416 56.441 54.000 0.042 0.000 0.848 113 D CB 1.845 42.660 40.800 0.026 0.000 0.998 113 D HN 0.197 8.940 8.370 0.143 -0.287 0.474 114 T N -4.219 110.339 114.554 0.008 0.000 2.927 114 T HA 0.234 4.572 4.350 -0.019 0.000 0.286 114 T C 0.633 175.259 174.700 -0.123 0.000 1.040 114 T CA -1.958 60.120 62.100 -0.036 0.000 1.010 114 T CB 2.596 71.445 68.868 -0.032 0.000 1.177 114 T HN -0.381 8.148 8.240 0.026 -0.273 0.546 115 I N -0.232 120.261 120.570 -0.129 0.000 2.252 115 I HA -0.257 3.662 4.170 -0.418 0.000 0.245 115 I C 1.943 177.891 176.117 -0.280 0.000 1.102 115 I CA 2.459 63.621 61.300 -0.229 0.000 1.385 115 I CB -0.635 37.332 38.000 -0.055 0.000 1.064 115 I HN 0.150 8.320 8.210 -0.066 0.000 0.414 116 S N -0.195 115.411 115.700 -0.156 0.000 2.383 116 S HA -0.317 4.089 4.470 -0.107 0.000 0.227 116 S C 2.167 176.651 174.600 -0.194 0.000 1.026 116 S CA 3.576 61.698 58.200 -0.131 0.000 0.981 116 S CB -0.639 62.522 63.200 -0.066 0.000 0.818 116 S HN -0.016 8.232 8.310 -0.103 0.000 0.472 117 E N -1.021 119.060 120.200 -0.197 0.000 2.204 117 E HA -0.235 4.047 4.350 -0.112 0.000 0.195 117 E C 0.500 176.757 176.600 -0.573 0.000 0.990 117 E CA 2.241 58.526 56.400 -0.192 0.000 0.821 117 E CB -0.073 29.627 29.700 -0.001 0.000 0.750 117 E HN -0.550 7.718 8.360 -0.154 0.000 0.477 118 A N -2.416 119.834 122.820 -0.951 0.000 1.861 118 A HA 0.018 2.665 4.320 -2.789 0.000 0.212 118 A C 1.759 178.903 177.584 -0.734 0.000 1.199 118 A CA 2.028 53.109 52.037 -1.593 0.000 0.613 118 A CB 0.362 18.287 19.000 -1.792 0.000 0.846 118 A HN -0.377 7.181 8.150 -0.671 0.190 0.446 119 M N -0.620 118.725 119.600 -0.424 0.000 2.267 119 M HA -0.342 4.396 4.480 0.430 0.000 0.263 119 M C 1.457 177.767 176.300 0.018 0.000 1.063 119 M CA 3.431 58.753 55.300 0.036 0.000 1.090 119 M CB 0.339 32.980 32.600 0.069 0.000 1.392 119 M HN 0.482 8.339 8.290 -0.537 0.111 0.422 120 E N -5.620 114.532 120.200 -0.080 0.000 2.481 120 E HA -0.041 4.297 4.350 -0.020 0.000 0.198 120 E C 0.864 177.427 176.600 -0.061 0.000 1.027 120 E CA 0.618 56.988 56.400 -0.051 0.000 0.900 120 E CB 0.060 29.732 29.700 -0.045 0.000 0.993 120 E HN -0.519 7.716 8.360 -0.158 0.030 0.482 121 E N -1.344 118.792 120.200 -0.106 0.000 2.399 121 E HA 0.065 4.396 4.350 -0.031 0.000 0.206 121 E C 1.753 178.339 176.600 -0.022 0.000 0.812 121 E CA 0.675 57.038 56.400 -0.062 0.000 1.138 121 E CB 1.978 31.648 29.700 -0.050 0.000 1.140 121 E HN -0.121 7.938 8.360 -0.191 0.185 0.536 122 V N 1.153 121.046 119.914 -0.035 0.000 2.568 122 V HA -0.406 3.768 4.120 0.091 0.000 0.253 122 V C 1.874 177.924 176.094 -0.074 0.000 1.072 122 V CA 4.026 66.361 62.300 0.059 0.000 1.084 122 V CB -0.537 31.451 31.823 0.275 0.000 0.676 122 V HN 0.388 8.365 8.190 -0.175 0.108 0.469 123 R N -1.013 119.462 120.500 -0.040 0.000 2.139 123 R HA -0.243 4.057 4.340 -0.067 0.000 0.243 123 R C 0.617 176.845 176.300 -0.121 0.000 1.145 123 R CA 2.639 58.698 56.100 -0.068 0.000 0.976 123 R CB 0.127 30.408 30.300 -0.031 0.000 0.866 123 R HN 0.070 8.379 8.270 -0.010 -0.045 0.449 124 R N -5.911 114.517 120.500 -0.120 0.000 2.616 124 R HA 0.145 4.397 4.340 -0.147 0.000 0.427 124 R C -1.206 175.017 176.300 -0.128 0.000 1.030 124 R CA -0.266 55.764 56.100 -0.117 0.000 1.133 124 R CB 1.127 31.391 30.300 -0.060 0.000 1.444 124 R HN -0.018 8.021 8.270 -0.086 0.179 0.578 125 K N 0.000 120.274 120.400 -0.209 0.000 2.780 125 K HA 0.000 4.247 4.320 -0.122 0.000 0.191 125 K CA 0.000 56.187 56.287 -0.167 0.000 0.838 125 K CB 0.000 32.526 32.500 0.044 0.000 1.064 125 K HN 0.000 8.088 8.250 -0.270 0.000 0.543