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 2dxm_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 4.136 4.120 0.027 0.000 0.244 1 V C 0.000 176.126 176.094 0.053 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 2 H N 4.255 123.302 119.070 -0.039 0.000 2.504 2 H HA 0.395 4.926 4.556 -0.042 0.000 0.322 2 H C -1.696 173.605 175.328 -0.045 0.000 1.055 2 H CA -0.668 55.357 56.048 -0.039 0.000 1.231 2 H CB 1.302 31.046 29.762 -0.029 0.000 1.417 2 H HN -0.025 8.324 8.280 0.115 0.000 0.472 3 L N 6.306 127.262 121.223 -0.445 0.000 2.381 3 L HA 0.201 4.285 4.340 -0.425 0.000 0.268 3 L C -0.439 176.159 176.870 -0.453 0.000 0.997 3 L CA -1.497 53.090 54.840 -0.422 0.000 0.818 3 L CB 3.812 45.737 42.059 -0.223 0.000 1.310 3 L HN 0.153 8.254 8.230 -0.215 0.000 0.416 4 T N -1.024 113.313 114.554 -0.361 0.000 2.860 4 T HA 0.224 4.471 4.350 -0.171 0.000 0.299 4 T C -0.349 174.279 174.700 -0.120 0.000 1.045 4 T CA -1.983 59.997 62.100 -0.200 0.000 1.071 4 T CB 0.098 68.886 68.868 -0.134 0.000 0.985 4 T HN -0.010 8.295 8.240 -0.320 -0.257 0.537 5 P HA -0.310 4.082 4.420 -0.046 0.000 0.217 5 P C 0.788 178.056 177.300 -0.053 0.000 1.151 5 P CA 2.745 65.817 63.100 -0.047 0.000 0.849 5 P CB -0.199 31.486 31.700 -0.026 0.000 0.787 6 E N -3.646 116.521 120.200 -0.056 0.000 2.107 6 E HA -0.271 4.054 4.350 -0.041 0.000 0.191 6 E C 2.172 178.731 176.600 -0.068 0.000 0.982 6 E CA 2.856 59.225 56.400 -0.052 0.000 0.809 6 E CB -1.388 28.285 29.700 -0.045 0.000 0.756 6 E HN 0.204 8.489 8.360 -0.059 0.040 0.459 7 E N 0.989 121.133 120.200 -0.094 0.000 2.047 7 E HA -0.358 3.929 4.350 -0.105 0.000 0.191 7 E C 2.178 178.701 176.600 -0.129 0.000 0.987 7 E CA 2.833 59.163 56.400 -0.118 0.000 0.799 7 E CB -0.227 29.385 29.700 -0.147 0.000 0.752 7 E HN -0.799 7.411 8.360 -0.101 0.090 0.449 8 K N -1.200 119.126 120.400 -0.122 0.000 2.103 8 K HA -0.315 3.920 4.320 -0.142 0.000 0.207 8 K C 2.136 178.687 176.600 -0.082 0.000 1.048 8 K CA 3.122 59.341 56.287 -0.114 0.000 0.930 8 K CB -0.440 32.004 32.500 -0.093 0.000 0.716 8 K HN -0.023 8.154 8.250 -0.122 0.000 0.444 9 S N -1.437 114.227 115.700 -0.060 0.000 2.406 9 S HA -0.091 4.364 4.470 -0.024 0.000 0.228 9 S C 1.968 176.556 174.600 -0.020 0.000 1.020 9 S CA 2.852 61.032 58.200 -0.033 0.000 0.965 9 S CB -0.973 62.212 63.200 -0.026 0.000 0.798 9 S HN -0.552 7.701 8.310 -0.065 0.018 0.488 10 A N 2.121 124.920 122.820 -0.036 0.000 1.872 10 A HA -0.157 4.167 4.320 0.007 0.000 0.214 10 A C 1.743 179.340 177.584 0.023 0.000 1.187 10 A CA 3.048 55.078 52.037 -0.011 0.000 0.614 10 A CB -0.746 18.235 19.000 -0.031 0.000 0.826 10 A HN -0.435 7.577 8.150 -0.057 0.104 0.442 11 V N -1.863 118.003 119.914 -0.080 0.000 2.343 11 V HA -0.589 3.430 4.120 -0.168 0.000 0.247 11 V C 2.177 178.314 176.094 0.072 0.000 1.051 11 V CA 4.557 66.757 62.300 -0.166 0.000 1.036 11 V CB -0.063 31.498 31.823 -0.436 0.000 0.654 11 V HN 0.140 8.254 8.190 -0.128 0.000 0.451 12 T N 0.678 115.255 114.554 0.038 0.000 2.812 12 T HA -0.320 4.115 4.350 0.142 0.000 0.264 12 T C 1.204 175.998 174.700 0.157 0.000 1.042 12 T CA 3.776 65.938 62.100 0.102 0.000 1.140 12 T CB -0.477 68.412 68.868 0.034 0.000 0.870 12 T HN -0.609 7.618 8.240 -0.020 0.000 0.445 13 A N 1.026 123.909 122.820 0.104 0.000 1.865 13 A HA -0.196 4.170 4.320 0.077 0.000 0.217 13 A C 2.570 180.216 177.584 0.103 0.000 1.191 13 A CA 2.782 54.870 52.037 0.086 0.000 0.623 13 A CB -0.815 18.213 19.000 0.047 0.000 0.826 13 A HN -0.566 7.627 8.150 0.072 0.000 0.444 14 L N -1.256 120.041 121.223 0.125 0.000 2.141 14 L HA -0.235 4.036 4.340 -0.115 0.000 0.209 14 L C 1.647 178.622 176.870 0.174 0.000 1.094 14 L CA 2.986 57.853 54.840 0.044 0.000 0.763 14 L CB 0.138 42.239 42.059 0.071 0.000 0.908 14 L HN -0.477 7.843 8.230 0.149 0.000 0.437 15 W N -1.930 119.462 121.300 0.153 0.000 2.825 15 W HA -0.139 4.652 4.660 0.218 0.000 0.243 15 W C 0.747 177.351 176.519 0.141 0.000 1.293 15 W CA 1.492 58.951 57.345 0.191 0.000 1.403 15 W CB -0.085 29.511 29.460 0.226 0.000 1.134 15 W HN -0.378 8.076 8.180 0.489 0.019 0.666 16 G N -2.509 106.388 108.800 0.162 0.000 2.551 16 G HA2 0.020 4.031 3.960 0.085 0.000 0.216 16 G HA3 0.020 4.038 3.960 0.097 0.000 0.216 16 G C -0.138 174.779 174.900 0.028 0.000 1.137 16 G CA 0.332 45.481 45.100 0.083 0.000 0.798 16 G HN -0.733 7.496 8.290 0.194 0.178 0.536 17 K N -1.013 119.422 120.400 0.059 0.000 2.444 17 K HA 0.057 4.432 4.320 0.092 0.000 0.193 17 K C -0.592 176.076 176.600 0.112 0.000 1.024 17 K CA -0.364 56.000 56.287 0.127 0.000 1.077 17 K CB 0.184 32.845 32.500 0.269 0.000 0.833 17 K HN -0.719 7.429 8.250 0.071 0.144 0.517 18 V N -0.448 119.411 119.914 -0.091 0.000 2.461 18 V HA -0.115 3.917 4.120 -0.146 0.000 0.275 18 V C -0.348 175.552 176.094 -0.322 0.000 1.047 18 V CA -0.347 61.779 62.300 -0.289 0.000 0.955 18 V CB 0.432 31.774 31.823 -0.800 0.000 0.988 18 V HN -0.973 6.945 8.190 -0.170 0.169 0.471 19 N N 8.215 126.752 118.700 -0.271 0.000 2.602 19 N HA 0.028 4.673 4.740 -0.158 0.000 0.238 19 N C 0.498 175.876 175.510 -0.220 0.000 1.084 19 N CA -1.465 51.462 53.050 -0.204 0.000 0.952 19 N CB -0.544 37.840 38.487 -0.171 0.000 1.244 19 N HN 0.473 8.667 8.380 -0.309 0.000 0.512 20 V N 5.775 125.575 119.914 -0.190 0.000 2.439 20 V HA -0.546 3.483 4.120 -0.151 0.000 0.253 20 V C 1.149 177.204 176.094 -0.064 0.000 1.074 20 V CA 3.644 65.879 62.300 -0.108 0.000 1.076 20 V CB 0.165 31.996 31.823 0.012 0.000 0.664 20 V HN -0.229 7.851 8.190 -0.184 0.000 0.461 21 D N -1.584 118.777 120.400 -0.065 0.000 2.117 21 D HA -0.227 4.396 4.640 -0.029 0.000 0.198 21 D C 2.239 178.494 176.300 -0.075 0.000 0.982 21 D CA 3.241 57.210 54.000 -0.052 0.000 0.828 21 D CB -0.627 40.147 40.800 -0.044 0.000 0.967 21 D HN -0.577 7.867 8.370 -0.072 -0.117 0.464 22 E N -0.501 119.632 120.200 -0.112 0.000 2.122 22 E HA -0.091 4.198 4.350 -0.101 0.000 0.190 22 E C 2.581 179.087 176.600 -0.155 0.000 0.977 22 E CA 1.995 58.317 56.400 -0.131 0.000 0.820 22 E CB -0.033 29.572 29.700 -0.159 0.000 0.770 22 E HN -0.654 7.630 8.360 -0.126 0.000 0.462 23 V N -0.324 119.473 119.914 -0.196 0.000 2.358 23 V HA -0.458 3.533 4.120 -0.215 0.000 0.246 23 V C 1.750 177.776 176.094 -0.114 0.000 1.047 23 V CA 3.991 66.175 62.300 -0.195 0.000 1.035 23 V CB -0.337 31.339 31.823 -0.245 0.000 0.658 23 V HN 0.142 8.208 8.190 -0.207 0.000 0.452 24 G N -2.249 106.503 108.800 -0.081 0.000 2.408 24 G HA2 -0.252 3.677 3.960 -0.051 0.000 0.217 24 G HA3 -0.252 3.839 3.960 -0.032 -0.151 0.217 24 G C 0.782 175.648 174.900 -0.057 0.000 1.150 24 G CA 2.214 47.283 45.100 -0.052 0.000 0.776 24 G HN -0.399 7.840 8.290 -0.085 0.000 0.542 25 G N 0.538 109.302 108.800 -0.061 0.000 2.408 25 G HA2 -0.269 3.664 3.960 -0.045 0.000 0.217 25 G HA3 -0.269 3.657 3.960 -0.056 0.000 0.217 25 G C 1.375 176.241 174.900 -0.057 0.000 1.150 25 G CA 1.549 46.616 45.100 -0.055 0.000 0.776 25 G HN -0.628 7.620 8.290 -0.070 0.000 0.542 26 E N 2.056 122.215 120.200 -0.069 0.000 2.106 26 E HA -0.290 4.025 4.350 -0.058 0.000 0.192 26 E C 2.126 178.688 176.600 -0.063 0.000 0.984 26 E CA 2.884 59.245 56.400 -0.065 0.000 0.806 26 E CB -0.193 29.465 29.700 -0.071 0.000 0.750 26 E HN -0.541 7.759 8.360 -0.082 0.010 0.458 27 A N -0.437 122.345 122.820 -0.063 0.000 1.873 27 A HA -0.221 4.066 4.320 -0.054 0.000 0.215 27 A C 2.070 179.635 177.584 -0.033 0.000 1.186 27 A CA 3.061 55.066 52.037 -0.053 0.000 0.616 27 A CB -0.527 18.434 19.000 -0.065 0.000 0.823 27 A HN -0.223 7.798 8.150 -0.069 0.088 0.442 28 L N -2.362 118.842 121.223 -0.031 0.000 2.093 28 L HA -0.258 4.089 4.340 0.012 0.000 0.208 28 L C 2.046 178.898 176.870 -0.030 0.000 1.085 28 L CA 2.538 57.368 54.840 -0.017 0.000 0.755 28 L CB -0.173 41.871 42.059 -0.024 0.000 0.904 28 L HN -0.358 7.848 8.230 -0.041 0.000 0.435 29 G N -2.392 106.383 108.800 -0.041 0.000 2.421 29 G HA2 -0.339 3.595 3.960 -0.044 0.000 0.216 29 G HA3 -0.339 3.592 3.960 -0.048 0.000 0.216 29 G C 1.242 176.110 174.900 -0.054 0.000 1.171 29 G CA 1.879 46.952 45.100 -0.046 0.000 0.775 29 G HN -0.524 7.740 8.290 -0.043 0.000 0.543 30 R N 0.615 121.079 120.500 -0.060 0.000 2.148 30 R HA -0.269 4.010 4.340 -0.103 0.000 0.227 30 R C 1.963 178.218 176.300 -0.074 0.000 1.103 30 R CA 2.732 58.782 56.100 -0.083 0.000 0.983 30 R CB -0.165 30.081 30.300 -0.091 0.000 0.874 30 R HN -0.464 7.773 8.270 -0.056 0.000 0.451 31 L N 0.677 121.892 121.223 -0.013 0.000 2.093 31 L HA -0.209 4.217 4.340 0.143 0.000 0.208 31 L C 1.219 178.088 176.870 -0.002 0.000 1.085 31 L CA 3.158 58.032 54.840 0.057 0.000 0.755 31 L CB -0.160 41.952 42.059 0.088 0.000 0.904 31 L HN -0.576 7.516 8.230 -0.012 0.131 0.435 32 L N -2.837 118.372 121.223 -0.023 0.000 2.240 32 L HA -0.112 4.212 4.340 -0.026 0.000 0.211 32 L C 2.408 179.223 176.870 -0.091 0.000 1.106 32 L CA 2.570 57.389 54.840 -0.035 0.000 0.793 32 L CB -0.302 41.755 42.059 -0.004 0.000 0.927 32 L HN -0.707 7.392 8.230 -0.022 0.118 0.446 33 V N -1.568 118.277 119.914 -0.114 0.000 2.446 33 V HA -0.290 3.767 4.120 -0.105 0.000 0.244 33 V C 1.467 177.426 176.094 -0.224 0.000 1.039 33 V CA 3.826 66.044 62.300 -0.136 0.000 1.045 33 V CB 0.157 31.910 31.823 -0.116 0.000 0.681 33 V HN -0.499 7.544 8.190 -0.099 0.088 0.459 34 V N -1.065 118.641 119.914 -0.346 0.000 2.535 34 V HA -0.224 3.625 4.120 -0.451 0.000 0.246 34 V C -0.197 175.367 176.094 -0.884 0.000 1.045 34 V CA 2.905 64.833 62.300 -0.621 0.000 1.058 34 V CB 0.682 32.009 31.823 -0.827 0.000 0.689 34 V HN -0.263 7.752 8.190 -0.291 0.000 0.461 35 Y N -2.681 117.370 120.300 -0.414 0.000 2.837 35 Y HA 0.454 4.350 4.550 -1.090 0.000 0.356 35 Y C -1.544 173.835 175.900 -0.868 0.000 1.035 35 Y CA -3.346 54.188 58.100 -0.943 0.000 1.165 35 Y CB -0.873 36.973 38.460 -1.023 0.000 1.147 35 Y HN -0.508 7.515 8.280 -0.428 0.000 0.628 36 P HA -0.113 4.434 4.420 -0.120 -0.198 0.218 36 P C 0.700 177.971 177.300 -0.049 0.000 1.146 36 P CA 2.143 65.154 63.100 -0.149 0.000 0.813 36 P CB 0.155 31.847 31.700 -0.014 0.000 0.778 37 W N -4.932 116.403 121.300 0.058 0.000 2.611 37 W HA -0.067 4.577 4.660 -0.026 0.000 0.251 37 W C 0.452 176.955 176.519 -0.027 0.000 1.265 37 W CA 0.660 58.005 57.345 0.001 0.000 1.295 37 W CB -1.515 27.941 29.460 -0.006 0.000 1.129 37 W HN -0.258 7.716 8.180 -0.277 0.039 0.630 38 T N 0.122 114.592 114.554 -0.139 0.000 3.085 38 T HA -0.202 4.211 4.350 0.105 0.000 0.263 38 T C 1.357 176.126 174.700 0.116 0.000 1.127 38 T CA 2.041 64.164 62.100 0.038 0.000 1.103 38 T CB -0.539 68.366 68.868 0.063 0.000 0.921 38 T HN -0.260 7.686 8.240 -0.390 0.060 0.510 39 Q N 1.054 120.893 119.800 0.066 0.000 2.488 39 Q HA -0.167 4.356 4.340 0.306 0.000 0.211 39 Q C 1.933 177.926 176.000 -0.011 0.000 0.967 39 Q CA 2.077 57.954 55.803 0.122 0.000 0.926 39 Q CB -0.547 28.235 28.738 0.074 0.000 0.992 39 Q HN -0.427 7.683 8.270 0.018 0.171 0.506 40 R N -1.162 119.216 120.500 -0.204 0.000 2.152 40 R HA -0.179 4.037 4.340 -0.207 0.000 0.232 40 R C 1.012 177.028 176.300 -0.473 0.000 1.117 40 R CA 2.402 58.285 56.100 -0.362 0.000 0.981 40 R CB -0.584 29.410 30.300 -0.511 0.000 0.870 40 R HN -0.827 7.260 8.270 -0.195 0.065 0.451 41 F N -3.334 116.401 119.950 -0.357 0.000 2.780 41 F HA -0.074 4.181 4.527 -0.454 0.000 0.299 41 F C -0.504 174.678 175.800 -1.029 0.000 1.146 41 F CA 0.727 58.299 58.000 -0.713 0.000 1.428 41 F CB 0.880 39.287 39.000 -0.989 0.000 1.115 41 F HN -0.966 6.982 8.300 -0.528 0.035 0.583 42 F N -3.269 116.565 119.950 -0.193 0.000 2.564 42 F HA 0.275 4.391 4.527 -0.684 0.000 0.329 42 F C -0.068 175.576 175.800 -0.261 0.000 1.458 42 F CA -1.641 56.045 58.000 -0.524 0.000 1.117 42 F CB 0.123 38.599 39.000 -0.873 0.000 1.383 42 F HN -0.754 7.259 8.300 -0.203 0.165 0.571 43 E N 0.965 121.143 120.200 -0.035 0.000 2.285 43 E HA -0.121 4.256 4.350 0.047 0.000 0.194 43 E C 0.819 177.475 176.600 0.094 0.000 0.997 43 E CA 2.198 58.616 56.400 0.029 0.000 0.845 43 E CB -0.081 29.619 29.700 -0.000 0.000 0.782 43 E HN 0.279 8.582 8.360 -0.094 0.000 0.491 44 S N -3.394 112.383 115.700 0.128 0.000 2.679 44 S HA 0.132 4.697 4.470 0.158 0.000 0.233 44 S C 0.023 174.887 174.600 0.440 0.000 0.951 44 S CA 0.408 58.740 58.200 0.221 0.000 0.973 44 S CB -1.781 61.536 63.200 0.195 0.000 0.778 44 S HN 0.067 8.374 8.310 0.062 0.040 0.477 45 F N 0.989 120.993 119.950 0.089 0.000 2.731 45 F HA 0.021 4.578 4.527 0.050 0.000 0.298 45 F C 0.166 175.987 175.800 0.034 0.000 1.106 45 F CA 0.542 58.580 58.000 0.062 0.000 1.329 45 F CB 1.424 40.465 39.000 0.067 0.000 1.100 45 F HN -0.985 7.459 8.300 0.387 0.088 0.592 46 G N -0.954 107.972 108.800 0.209 0.000 2.443 46 G HA2 -0.355 3.659 3.960 0.090 0.000 0.209 46 G HA3 -0.355 3.654 3.960 0.082 0.000 0.209 46 G C -1.883 173.073 174.900 0.094 0.000 1.176 46 G CA -0.732 44.435 45.100 0.112 0.000 1.074 46 G HN -0.915 7.508 8.290 0.221 0.000 0.577 47 D N 3.477 123.914 120.400 0.062 0.000 2.346 47 D HA 0.027 4.694 4.640 0.044 0.000 0.260 47 D C -0.373 175.956 176.300 0.049 0.000 1.252 47 D CA 0.244 54.271 54.000 0.045 0.000 0.895 47 D CB -0.254 40.562 40.800 0.026 0.000 1.097 47 D HN 0.092 8.491 8.370 0.049 0.000 0.489 48 L N 3.470 124.722 121.223 0.050 0.000 3.229 48 L HA 0.181 4.543 4.340 0.036 0.000 0.286 48 L C -0.139 176.746 176.870 0.026 0.000 1.239 48 L CA -1.249 53.618 54.840 0.044 0.000 1.035 48 L CB -0.110 41.989 42.059 0.067 0.000 1.408 48 L HN -0.028 8.231 8.230 0.049 0.000 0.593 49 S N -1.035 114.677 115.700 0.021 0.000 2.368 49 S HA -0.107 4.372 4.470 0.015 0.000 0.224 49 S C 0.663 175.265 174.600 0.003 0.000 1.029 49 S CA 1.606 59.814 58.200 0.013 0.000 0.988 49 S CB 0.481 63.688 63.200 0.013 0.000 0.838 49 S HN -0.507 8.027 8.310 0.023 -0.210 0.462 50 T N -2.746 111.808 114.554 -0.000 0.000 2.942 50 T HA 0.522 4.865 4.350 -0.011 0.000 0.289 50 T C -1.861 172.830 174.700 -0.015 0.000 1.044 50 T CA -3.580 58.514 62.100 -0.009 0.000 1.023 50 T CB 1.578 70.442 68.868 -0.008 0.000 1.123 50 T HN -0.834 7.408 8.240 0.003 0.000 0.512 51 P HA -0.215 4.182 4.420 -0.038 0.000 0.216 51 P C 0.817 178.100 177.300 -0.028 0.000 1.153 51 P CA 2.496 65.576 63.100 -0.033 0.000 0.848 51 P CB 0.079 31.754 31.700 -0.042 0.000 0.787 52 D N -3.855 116.532 120.400 -0.023 0.000 2.219 52 D HA -0.202 4.424 4.640 -0.023 0.000 0.205 52 D C 1.691 177.981 176.300 -0.017 0.000 0.970 52 D CA 3.514 57.502 54.000 -0.020 0.000 0.851 52 D CB -0.628 40.162 40.800 -0.017 0.000 0.943 52 D HN 0.490 8.847 8.370 -0.021 0.000 0.488 53 A N -0.691 122.122 122.820 -0.012 0.000 1.929 53 A HA -0.200 4.115 4.320 -0.008 0.000 0.216 53 A C 1.540 179.121 177.584 -0.005 0.000 1.176 53 A CA 2.708 54.741 52.037 -0.006 0.000 0.628 53 A CB -0.330 18.670 19.000 0.001 0.000 0.816 53 A HN -0.795 7.228 8.150 -0.012 0.119 0.444 54 V N -1.426 118.484 119.914 -0.008 0.000 2.307 54 V HA -0.355 3.770 4.120 0.008 0.000 0.245 54 V C 2.662 178.745 176.094 -0.019 0.000 1.045 54 V CA 3.708 66.004 62.300 -0.007 0.000 1.024 54 V CB -0.440 31.374 31.823 -0.015 0.000 0.651 54 V HN -0.392 7.706 8.190 -0.012 0.085 0.449 55 M N -4.064 115.520 119.600 -0.027 0.000 2.296 55 M HA -0.153 4.306 4.480 -0.036 0.000 0.265 55 M C 1.728 178.009 176.300 -0.031 0.000 1.064 55 M CA 1.123 56.404 55.300 -0.032 0.000 1.109 55 M CB -1.151 31.428 32.600 -0.034 0.000 1.396 55 M HN -0.215 8.059 8.290 -0.027 0.000 0.430 56 G N -4.802 103.982 108.800 -0.026 0.000 3.042 56 G HA2 0.006 3.948 3.960 -0.030 0.000 0.212 56 G HA3 0.006 3.952 3.960 -0.023 0.000 0.212 56 G C -0.673 174.209 174.900 -0.031 0.000 1.166 56 G CA -0.651 44.433 45.100 -0.027 0.000 0.767 56 G HN -0.589 7.568 8.290 -0.023 0.119 0.546 57 N N 2.967 121.648 118.700 -0.031 0.000 2.452 57 N HA 0.182 4.900 4.740 -0.037 0.000 0.266 57 N C -1.000 174.468 175.510 -0.071 0.000 1.175 57 N CA -2.486 50.539 53.050 -0.041 0.000 0.945 57 N CB 1.156 39.631 38.487 -0.020 0.000 1.063 57 N HN -0.643 7.544 8.380 -0.025 0.178 0.472 58 P HA -0.058 4.316 4.420 -0.077 0.000 0.223 58 P C 0.851 178.058 177.300 -0.155 0.000 1.151 58 P CA 1.782 64.824 63.100 -0.096 0.000 0.787 58 P CB 0.437 32.090 31.700 -0.079 0.000 0.788 59 K N -2.036 118.214 120.400 -0.249 0.000 2.228 59 K HA -0.121 3.954 4.320 -0.407 0.000 0.202 59 K C 2.403 178.693 176.600 -0.516 0.000 1.051 59 K CA 2.971 58.955 56.287 -0.505 0.000 0.960 59 K CB -0.361 31.661 32.500 -0.796 0.000 0.743 59 K HN -0.165 8.131 8.250 -0.209 -0.172 0.458 60 V N 0.624 120.393 119.914 -0.242 0.000 2.379 60 V HA -0.354 3.790 4.120 0.040 0.000 0.245 60 V C 1.492 177.562 176.094 -0.039 0.000 1.044 60 V CA 3.344 65.609 62.300 -0.058 0.000 1.036 60 V CB -0.549 31.264 31.823 -0.015 0.000 0.664 60 V HN -0.493 7.622 8.190 -0.189 -0.038 0.453 61 K N -0.409 119.952 120.400 -0.065 0.000 2.057 61 K HA -0.399 3.896 4.320 -0.042 0.000 0.207 61 K C 2.543 179.124 176.600 -0.033 0.000 1.049 61 K CA 3.875 60.133 56.287 -0.048 0.000 0.931 61 K CB -0.378 32.089 32.500 -0.055 0.000 0.714 61 K HN -0.486 7.633 8.250 -0.088 0.078 0.440 62 A N -2.136 120.657 122.820 -0.045 0.000 1.930 62 A HA -0.195 4.118 4.320 -0.011 0.000 0.217 62 A C 2.027 179.647 177.584 0.060 0.000 1.175 62 A CA 2.921 54.950 52.037 -0.014 0.000 0.627 62 A CB -0.682 18.289 19.000 -0.049 0.000 0.815 62 A HN -0.319 7.778 8.150 -0.087 0.000 0.443 63 H N -0.850 118.208 119.070 -0.020 0.000 2.395 63 H HA -0.165 4.458 4.556 0.111 0.000 0.299 63 H C 2.226 177.603 175.328 0.082 0.000 1.070 63 H CA 2.388 58.487 56.048 0.085 0.000 1.356 63 H CB 0.197 30.084 29.762 0.208 0.000 1.401 63 H HN -0.519 7.816 8.280 0.092 0.000 0.524 64 G N -2.344 106.436 108.800 -0.033 0.000 2.432 64 G HA2 -0.399 3.485 3.960 -0.127 0.000 0.219 64 G HA3 -0.399 3.677 3.960 -0.047 -0.145 0.219 64 G C 0.631 175.497 174.900 -0.056 0.000 1.135 64 G CA 1.791 46.843 45.100 -0.079 0.000 0.767 64 G HN -0.059 8.254 8.290 0.038 0.000 0.550 65 K N 0.659 121.044 120.400 -0.026 0.000 2.097 65 K HA -0.231 4.092 4.320 0.006 0.000 0.205 65 K C 1.957 178.572 176.600 0.025 0.000 1.050 65 K CA 2.840 59.128 56.287 0.003 0.000 0.938 65 K CB -0.154 32.349 32.500 0.005 0.000 0.718 65 K HN -0.627 7.586 8.250 -0.017 0.027 0.442 66 K N -1.251 119.155 120.400 0.010 0.000 2.062 66 K HA -0.213 4.149 4.320 0.070 0.000 0.205 66 K C 2.433 179.058 176.600 0.041 0.000 1.051 66 K CA 3.030 59.343 56.287 0.043 0.000 0.941 66 K CB -0.218 32.329 32.500 0.078 0.000 0.719 66 K HN -0.325 7.822 8.250 -0.010 0.097 0.440 67 V N 0.533 120.414 119.914 -0.056 0.000 2.261 67 V HA -0.480 3.670 4.120 0.049 0.000 0.246 67 V C 1.966 178.122 176.094 0.103 0.000 1.047 67 V CA 4.439 66.733 62.300 -0.009 0.000 1.015 67 V CB 0.038 31.787 31.823 -0.123 0.000 0.642 67 V HN -0.231 7.857 8.190 -0.170 0.000 0.446 68 L N -1.673 119.605 121.223 0.092 0.000 2.141 68 L HA -0.226 4.238 4.340 0.206 0.000 0.209 68 L C 2.020 179.083 176.870 0.321 0.000 1.094 68 L CA 2.678 57.637 54.840 0.199 0.000 0.763 68 L CB -0.445 41.701 42.059 0.144 0.000 0.908 68 L HN -0.243 8.004 8.230 0.027 0.000 0.437 69 G N -1.770 107.162 108.800 0.219 0.000 2.418 69 G HA2 -0.381 3.730 3.960 0.251 0.000 0.217 69 G HA3 -0.381 3.675 3.960 0.159 0.000 0.217 69 G C 0.556 175.597 174.900 0.234 0.000 1.158 69 G CA 2.091 47.321 45.100 0.218 0.000 0.771 69 G HN -0.384 7.894 8.290 0.149 0.101 0.545 70 A N 2.407 125.366 122.820 0.232 0.000 1.968 70 A HA -0.069 4.516 4.320 0.190 -0.150 0.217 70 A C 1.422 179.220 177.584 0.356 0.000 1.169 70 A CA 1.977 54.168 52.037 0.256 0.000 0.638 70 A CB -0.483 18.677 19.000 0.266 0.000 0.812 70 A HN -0.332 7.846 8.150 0.209 0.098 0.446 71 F N -0.871 119.196 119.950 0.196 0.000 2.186 71 F HA -0.385 4.281 4.527 0.232 0.000 0.299 71 F C 1.424 177.286 175.800 0.103 0.000 1.090 71 F CA 3.399 61.492 58.000 0.155 0.000 1.307 71 F CB 0.519 39.558 39.000 0.065 0.000 1.019 71 F HN -0.385 8.062 8.300 0.436 0.116 0.489 72 S N -0.343 115.563 115.700 0.344 0.000 2.368 72 S HA -0.353 4.181 4.470 0.106 0.000 0.225 72 S C 1.952 176.606 174.600 0.091 0.000 1.030 72 S CA 3.515 61.873 58.200 0.265 0.000 0.999 72 S CB -0.771 62.736 63.200 0.511 0.000 0.844 72 S HN -0.037 8.425 8.310 0.455 0.120 0.459 73 D N -0.824 119.638 120.400 0.103 0.000 2.264 73 D HA -0.102 4.584 4.640 0.078 0.000 0.208 73 D C 1.601 177.891 176.300 -0.017 0.000 0.966 73 D CA 2.311 56.340 54.000 0.048 0.000 0.864 73 D CB -0.385 40.429 40.800 0.023 0.000 0.933 73 D HN -0.378 8.087 8.370 0.158 0.000 0.499 74 G N -1.740 107.004 108.800 -0.093 0.000 2.551 74 G HA2 -0.079 3.711 3.960 -0.283 0.000 0.216 74 G HA3 -0.079 3.831 3.960 -0.083 0.000 0.216 74 G C 1.101 175.915 174.900 -0.144 0.000 1.137 74 G CA 0.783 45.780 45.100 -0.172 0.000 0.798 74 G HN -0.492 7.625 8.290 -0.031 0.155 0.536 75 L N 0.795 121.869 121.223 -0.248 0.000 2.201 75 L HA -0.211 3.921 4.340 -0.346 0.000 0.212 75 L C 1.043 177.806 176.870 -0.179 0.000 1.105 75 L CA 1.899 56.557 54.840 -0.304 0.000 0.775 75 L CB -0.271 41.519 42.059 -0.449 0.000 0.913 75 L HN -0.859 7.075 8.230 -0.260 0.140 0.440 76 A N -5.072 117.679 122.820 -0.116 0.000 2.206 76 A HA -0.078 4.133 4.320 -0.181 0.000 0.211 76 A C -0.492 176.857 177.584 -0.392 0.000 1.158 76 A CA 1.282 53.195 52.037 -0.207 0.000 0.761 76 A CB -0.296 18.584 19.000 -0.200 0.000 0.801 76 A HN -0.228 7.857 8.150 -0.058 0.030 0.473 77 H N -2.953 116.031 119.070 -0.143 0.000 2.535 77 H HA 0.313 4.805 4.556 -0.106 0.000 0.232 77 H C -0.360 174.891 175.328 -0.128 0.000 1.405 77 H CA -1.053 54.915 56.048 -0.134 0.000 1.224 77 H CB -0.666 28.997 29.762 -0.166 0.000 1.763 77 H HN -0.516 7.567 8.280 0.007 0.201 0.529 78 L N 0.798 121.991 121.223 -0.050 0.000 2.362 78 L HA -0.282 4.019 4.340 -0.066 0.000 0.219 78 L C 0.858 177.708 176.870 -0.033 0.000 1.134 78 L CA 2.424 57.226 54.840 -0.063 0.000 0.807 78 L CB -0.056 41.943 42.059 -0.099 0.000 0.927 78 L HN 0.106 8.282 8.230 -0.090 0.000 0.447 79 D N -3.449 116.938 120.400 -0.022 0.000 2.224 79 D HA -0.127 4.507 4.640 -0.010 0.000 0.205 79 D C 0.454 176.747 176.300 -0.011 0.000 0.965 79 D CA 2.385 56.378 54.000 -0.012 0.000 0.852 79 D CB 0.177 40.969 40.800 -0.014 0.000 0.947 79 D HN -0.026 8.278 8.370 -0.024 0.051 0.494 80 N N -1.253 117.443 118.700 -0.006 0.000 2.726 80 N HA 0.190 4.909 4.740 -0.034 0.000 0.253 80 N C -0.851 174.632 175.510 -0.046 0.000 1.530 80 N CA -0.609 52.424 53.050 -0.028 0.000 0.772 80 N CB 0.429 38.899 38.487 -0.028 0.000 1.220 80 N HN -0.778 7.583 8.380 0.011 0.026 0.508 81 L N 1.597 122.806 121.223 -0.023 0.000 2.141 81 L HA -0.288 4.056 4.340 0.006 0.000 0.209 81 L C 1.402 178.300 176.870 0.046 0.000 1.094 81 L CA 2.805 57.666 54.840 0.036 0.000 0.763 81 L CB 0.013 42.121 42.059 0.083 0.000 0.908 81 L HN 0.391 8.609 8.230 -0.020 0.000 0.437 82 K N -1.774 118.593 120.400 -0.054 0.000 2.026 82 K HA -0.309 3.941 4.320 -0.116 0.000 0.208 82 K C 1.756 178.307 176.600 -0.082 0.000 1.048 82 K CA 2.951 59.154 56.287 -0.140 0.000 0.929 82 K CB -0.567 31.733 32.500 -0.333 0.000 0.713 82 K HN 0.177 8.367 8.250 -0.072 0.017 0.439 83 G N -3.998 104.749 108.800 -0.088 0.000 2.421 83 G HA2 -0.056 3.877 3.960 -0.044 0.000 0.217 83 G HA3 -0.056 3.856 3.960 -0.080 0.000 0.217 83 G C 0.826 175.650 174.900 -0.127 0.000 1.143 83 G CA 1.407 46.460 45.100 -0.079 0.000 0.784 83 G HN -0.477 7.905 8.290 -0.093 -0.147 0.541 84 T N 3.045 117.468 114.554 -0.218 0.000 2.737 84 T HA -0.233 3.878 4.350 -0.399 0.000 0.265 84 T C 1.343 175.791 174.700 -0.420 0.000 1.038 84 T CA 4.235 66.081 62.100 -0.425 0.000 1.144 84 T CB 0.155 68.624 68.868 -0.664 0.000 0.866 84 T HN -0.795 7.314 8.240 -0.186 0.020 0.434 85 F N -1.444 118.448 119.950 -0.097 0.000 2.692 85 F HA 0.116 4.608 4.527 -0.059 0.000 0.303 85 F C 0.201 175.994 175.800 -0.011 0.000 1.114 85 F CA -0.402 57.560 58.000 -0.064 0.000 1.361 85 F CB -0.121 38.823 39.000 -0.093 0.000 1.063 85 F HN -0.450 7.812 8.300 -0.064 0.000 0.550 86 A N 1.255 124.148 122.820 0.123 0.000 1.892 86 A HA -0.379 4.056 4.320 0.192 0.000 0.218 86 A C 1.789 179.448 177.584 0.124 0.000 1.188 86 A CA 3.763 55.880 52.037 0.134 0.000 0.631 86 A CB -0.507 18.544 19.000 0.085 0.000 0.822 86 A HN -0.472 7.627 8.150 0.040 0.075 0.447 87 T N -0.488 114.118 114.554 0.086 0.000 2.708 87 T HA -0.331 4.058 4.350 0.066 0.000 0.266 87 T C 1.667 176.438 174.700 0.118 0.000 1.037 87 T CA 4.620 66.767 62.100 0.078 0.000 1.146 87 T CB -0.348 68.547 68.868 0.044 0.000 0.865 87 T HN 0.017 8.290 8.240 0.054 0.000 0.435 88 L N -0.122 121.204 121.223 0.172 0.000 2.083 88 L HA -0.320 4.154 4.340 0.224 0.000 0.209 88 L C 1.758 178.811 176.870 0.305 0.000 1.083 88 L CA 2.982 57.975 54.840 0.255 0.000 0.752 88 L CB -0.467 41.782 42.059 0.317 0.000 0.899 88 L HN -0.265 8.067 8.230 0.169 0.000 0.433 89 S N 0.606 116.442 115.700 0.227 0.000 2.356 89 S HA -0.336 4.400 4.470 0.274 -0.101 0.223 89 S C 2.226 176.930 174.600 0.173 0.000 1.032 89 S CA 3.283 61.629 58.200 0.243 0.000 1.005 89 S CB -0.700 62.646 63.200 0.244 0.000 0.867 89 S HN 0.165 8.578 8.310 0.212 0.024 0.449 90 E N 1.818 122.083 120.200 0.107 0.000 2.150 90 E HA -0.294 4.038 4.350 -0.031 0.000 0.193 90 E C 1.933 178.526 176.600 -0.011 0.000 0.985 90 E CA 2.763 59.178 56.400 0.025 0.000 0.814 90 E CB -0.084 29.647 29.700 0.051 0.000 0.752 90 E HN -0.561 7.878 8.360 0.131 0.000 0.466 91 L N -0.072 121.173 121.223 0.037 0.000 2.044 91 L HA -0.320 3.988 4.340 -0.053 0.000 0.205 91 L C 1.831 178.657 176.870 -0.073 0.000 1.075 91 L CA 3.221 58.045 54.840 -0.026 0.000 0.747 91 L CB -0.086 41.960 42.059 -0.021 0.000 0.903 91 L HN -0.506 7.648 8.230 0.099 0.135 0.435 92 H N -2.311 116.774 119.070 0.025 0.000 2.491 92 H HA -0.270 4.305 4.556 0.031 0.000 0.290 92 H C 1.833 177.161 175.328 0.000 0.000 1.050 92 H CA 5.009 61.114 56.048 0.094 0.000 1.309 92 H CB -0.448 29.533 29.762 0.364 0.000 1.392 92 H HN 0.049 8.510 8.280 0.301 0.000 0.554 93 C N -0.210 118.979 119.300 -0.186 0.000 2.602 93 C HA -0.147 3.970 4.460 -0.571 0.000 0.282 93 C C 0.951 175.774 174.990 -0.278 0.000 1.313 93 C CA 2.257 60.904 59.018 -0.618 0.000 1.699 93 C CB -0.870 26.092 27.740 -1.296 0.000 2.124 93 C HN -0.421 7.687 8.230 -0.138 0.039 0.509 94 D N -0.043 120.231 120.400 -0.210 0.000 2.149 94 D HA -0.085 4.545 4.640 -0.017 0.000 0.201 94 D C 1.807 177.998 176.300 -0.181 0.000 0.972 94 D CA 2.835 56.782 54.000 -0.090 0.000 0.835 94 D CB 0.142 40.932 40.800 -0.016 0.000 0.966 94 D HN -0.069 8.178 8.370 -0.204 0.000 0.476 95 K N -3.262 116.956 120.400 -0.303 0.000 2.350 95 K HA 0.063 4.165 4.320 -0.363 0.000 0.196 95 K C 1.497 177.732 176.600 -0.608 0.000 1.084 95 K CA 1.337 57.387 56.287 -0.394 0.000 0.967 95 K CB 1.708 34.093 32.500 -0.191 0.000 0.950 95 K HN -0.557 7.547 8.250 -0.243 0.000 0.512 96 L N -2.761 118.175 121.223 -0.479 0.000 2.307 96 L HA -0.111 4.056 4.340 -0.288 0.000 0.211 96 L C -0.378 176.345 176.870 -0.245 0.000 1.099 96 L CA 0.881 55.516 54.840 -0.342 0.000 0.816 96 L CB 0.617 42.515 42.059 -0.269 0.000 0.952 96 L HN -0.512 7.497 8.230 -0.369 0.000 0.455 97 H N -6.323 112.754 119.070 0.011 0.000 2.770 97 H HA -0.306 4.285 4.556 0.058 0.000 0.309 97 H C -0.945 174.454 175.328 0.118 0.000 1.206 97 H CA 0.407 56.497 56.048 0.070 0.000 1.147 97 H CB -3.606 26.203 29.762 0.079 0.000 1.422 97 H HN -0.594 7.451 8.280 -0.391 0.000 0.420 98 V N 0.613 120.581 119.914 0.090 0.000 2.385 98 V HA -0.108 3.784 4.120 -0.380 0.000 0.269 98 V C -0.848 175.217 176.094 -0.047 0.000 1.043 98 V CA -0.287 61.891 62.300 -0.202 0.000 0.906 98 V CB 0.511 32.096 31.823 -0.396 0.000 0.995 98 V HN -0.330 7.934 8.190 0.123 0.000 0.467 99 D N 9.035 129.444 120.400 0.016 0.000 2.487 99 D HA -0.007 4.613 4.640 -0.033 0.000 0.243 99 D C -0.058 175.991 176.300 -0.417 0.000 1.154 99 D CA -1.843 52.110 54.000 -0.079 0.000 0.876 99 D CB 1.218 42.040 40.800 0.036 0.000 1.161 99 D HN 0.090 8.606 8.370 0.242 0.000 0.478 100 P HA -0.220 3.442 4.420 -1.264 0.000 0.222 100 P C 0.667 177.668 177.300 -0.499 0.000 1.142 100 P CA 1.920 64.577 63.100 -0.737 0.000 0.788 100 P CB 0.021 31.397 31.700 -0.540 0.000 0.767 101 E N -2.131 117.888 120.200 -0.302 0.000 2.268 101 E HA -0.282 3.996 4.350 -0.119 0.000 0.195 101 E C 1.520 178.020 176.600 -0.165 0.000 0.995 101 E CA 2.419 58.722 56.400 -0.162 0.000 0.836 101 E CB -0.684 28.968 29.700 -0.080 0.000 0.763 101 E HN -0.593 7.759 8.360 -0.263 -0.151 0.491 102 N N -0.897 117.640 118.700 -0.273 0.000 2.223 102 N HA -0.251 4.447 4.740 -0.069 0.000 0.185 102 N C 2.168 177.602 175.510 -0.128 0.000 1.016 102 N CA 3.319 56.255 53.050 -0.190 0.000 0.863 102 N CB -0.115 38.248 38.487 -0.206 0.000 0.983 102 N HN -0.359 7.772 8.380 -0.368 0.028 0.429 103 F N -1.840 118.062 119.950 -0.080 0.000 2.234 103 F HA -0.233 4.238 4.527 -0.093 0.000 0.299 103 F C 2.099 177.858 175.800 -0.069 0.000 1.087 103 F CA 2.483 60.424 58.000 -0.099 0.000 1.340 103 F CB -0.946 37.963 39.000 -0.151 0.000 1.031 103 F HN -0.521 7.248 8.300 -0.672 0.128 0.500 104 R N -1.052 119.500 120.500 0.087 0.000 2.090 104 R HA -0.292 4.086 4.340 0.063 0.000 0.228 104 R C 2.238 178.539 176.300 0.001 0.000 1.110 104 R CA 3.383 59.507 56.100 0.039 0.000 0.973 104 R CB -0.058 30.247 30.300 0.008 0.000 0.869 104 R HN -0.802 7.367 8.270 0.029 0.119 0.440 105 L N -1.128 120.064 121.223 -0.053 0.000 2.056 105 L HA -0.293 3.949 4.340 -0.163 0.000 0.207 105 L C 1.858 178.712 176.870 -0.027 0.000 1.078 105 L CA 3.044 57.805 54.840 -0.132 0.000 0.749 105 L CB -0.296 41.592 42.059 -0.285 0.000 0.901 105 L HN -0.555 7.641 8.230 -0.057 0.000 0.433 106 L N -1.034 120.200 121.223 0.017 0.000 2.046 106 L HA -0.222 4.144 4.340 0.043 0.000 0.208 106 L C 1.720 178.596 176.870 0.011 0.000 1.077 106 L CA 2.844 57.705 54.840 0.035 0.000 0.747 106 L CB -0.573 41.522 42.059 0.061 0.000 0.896 106 L HN -0.178 8.065 8.230 0.022 0.000 0.432 107 G N -2.790 106.026 108.800 0.026 0.000 2.442 107 G HA2 -0.434 3.522 3.960 -0.007 0.000 0.219 107 G HA3 -0.434 3.565 3.960 0.066 0.000 0.219 107 G C 1.238 176.168 174.900 0.051 0.000 1.141 107 G CA 2.333 47.454 45.100 0.034 0.000 0.763 107 G HN -0.218 8.100 8.290 0.046 0.000 0.554 108 N N 1.290 120.022 118.700 0.055 0.000 2.250 108 N HA -0.105 4.689 4.740 0.091 0.000 0.181 108 N C 2.289 177.841 175.510 0.070 0.000 1.017 108 N CA 2.218 55.313 53.050 0.074 0.000 0.866 108 N CB 0.031 38.562 38.487 0.074 0.000 0.985 108 N HN -0.710 7.588 8.380 0.041 0.106 0.429 109 V N 1.021 120.974 119.914 0.065 0.000 2.427 109 V HA -0.411 3.744 4.120 0.058 0.000 0.248 109 V C 1.532 177.621 176.094 -0.008 0.000 1.051 109 V CA 4.104 66.433 62.300 0.049 0.000 1.048 109 V CB -0.007 31.858 31.823 0.070 0.000 0.666 109 V HN -0.416 7.729 8.190 0.063 0.083 0.456 110 L N 0.114 121.321 121.223 -0.026 0.000 2.141 110 L HA -0.252 4.040 4.340 -0.079 0.000 0.209 110 L C 1.160 177.985 176.870 -0.075 0.000 1.094 110 L CA 2.835 57.633 54.840 -0.069 0.000 0.763 110 L CB -0.368 41.616 42.059 -0.125 0.000 0.908 110 L HN 0.030 8.241 8.230 -0.014 0.011 0.437 111 V N -1.220 118.685 119.914 -0.016 0.000 2.427 111 V HA -0.502 3.584 4.120 -0.056 0.000 0.248 111 V C 1.525 177.565 176.094 -0.089 0.000 1.051 111 V CA 4.457 66.760 62.300 0.004 0.000 1.048 111 V CB -0.335 31.590 31.823 0.171 0.000 0.666 111 V HN -0.600 7.523 8.190 0.023 0.081 0.456 112 C N -1.297 117.983 119.300 -0.034 0.000 2.448 112 C HA -0.144 4.310 4.460 -0.011 0.000 0.280 112 C C 2.111 177.051 174.990 -0.082 0.000 1.398 112 C CA 3.409 62.404 59.018 -0.039 0.000 1.774 112 C CB -1.799 25.931 27.740 -0.017 0.000 1.888 112 C HN -0.727 7.329 8.230 -0.016 0.164 0.519 113 V N 1.234 121.088 119.914 -0.100 0.000 2.535 113 V HA -0.309 3.797 4.120 -0.023 0.000 0.246 113 V C 1.497 177.531 176.094 -0.101 0.000 1.045 113 V CA 4.241 66.498 62.300 -0.072 0.000 1.058 113 V CB 0.183 31.958 31.823 -0.080 0.000 0.689 113 V HN -0.282 7.734 8.190 -0.093 0.118 0.461 114 L N -0.934 120.144 121.223 -0.242 0.000 2.141 114 L HA -0.356 3.964 4.340 -0.035 0.000 0.209 114 L C 1.664 178.282 176.870 -0.420 0.000 1.094 114 L CA 3.177 57.834 54.840 -0.305 0.000 0.763 114 L CB -0.731 40.958 42.059 -0.617 0.000 0.908 114 L HN -0.162 7.910 8.230 -0.263 0.000 0.437 115 A N -1.552 120.920 122.820 -0.580 0.000 1.897 115 A HA -0.331 3.821 4.320 -0.280 0.000 0.215 115 A C 1.309 178.901 177.584 0.012 0.000 1.181 115 A CA 2.912 54.784 52.037 -0.275 0.000 0.620 115 A CB -0.882 18.076 19.000 -0.070 0.000 0.821 115 A HN -0.452 7.376 8.150 -0.484 0.032 0.443 116 H N -0.303 118.709 119.070 -0.097 0.000 2.321 116 H HA -0.362 4.170 4.556 -0.041 0.000 0.300 116 H C 1.252 176.537 175.328 -0.072 0.000 1.087 116 H CA 2.994 59.004 56.048 -0.062 0.000 1.319 116 H CB 0.364 30.085 29.762 -0.068 0.000 1.379 116 H HN -0.591 7.640 8.280 0.055 0.082 0.501 117 H N -2.470 116.442 119.070 -0.263 0.000 2.363 117 H HA -0.172 4.073 4.556 -0.518 0.000 0.301 117 H C 1.124 176.138 175.328 -0.523 0.000 1.074 117 H CA 2.296 58.043 56.048 -0.501 0.000 1.354 117 H CB 0.705 30.072 29.762 -0.659 0.000 1.397 117 H HN -0.459 7.836 8.280 0.025 0.000 0.516 118 F N -4.112 115.765 119.950 -0.122 0.000 2.754 118 F HA -0.052 4.347 4.527 -0.213 0.000 0.297 118 F C 0.431 176.204 175.800 -0.045 0.000 1.122 118 F CA 1.272 59.209 58.000 -0.106 0.000 1.400 118 F CB 1.088 40.100 39.000 0.021 0.000 1.117 118 F HN -0.668 7.641 8.300 0.015 0.000 0.587 119 G N -0.298 108.570 108.800 0.113 0.000 2.629 119 G HA2 -0.548 3.462 3.960 0.084 0.000 0.313 119 G HA3 -0.548 3.438 3.960 0.044 0.000 0.313 119 G C 0.308 175.302 174.900 0.156 0.000 1.217 119 G CA 1.546 46.705 45.100 0.098 0.000 0.994 119 G HN -0.213 8.120 8.290 0.071 0.000 0.549 120 K N 3.780 124.246 120.400 0.110 0.000 2.209 120 K HA -0.308 4.073 4.320 0.102 0.000 0.204 120 K C 0.445 177.117 176.600 0.120 0.000 1.048 120 K CA 2.199 58.547 56.287 0.101 0.000 0.940 120 K CB -0.782 31.756 32.500 0.063 0.000 0.729 120 K HN 0.269 8.564 8.250 0.076 0.000 0.451 121 E N -1.747 118.544 120.200 0.151 0.000 2.160 121 E HA -0.268 4.133 4.350 0.085 0.000 0.195 121 E C 0.852 177.549 176.600 0.162 0.000 0.991 121 E CA 1.994 58.476 56.400 0.137 0.000 0.810 121 E CB 0.239 30.034 29.700 0.158 0.000 0.742 121 E HN -0.753 7.671 8.360 0.161 0.033 0.466 122 F N 0.950 120.939 119.950 0.064 0.000 2.661 122 F HA 0.070 4.615 4.527 0.029 0.000 0.356 122 F C -1.002 174.834 175.800 0.060 0.000 1.244 122 F CA -1.552 56.483 58.000 0.059 0.000 1.290 122 F CB -0.705 38.356 39.000 0.102 0.000 1.677 122 F HN -0.777 7.724 8.300 0.373 0.023 0.649 123 T N 2.772 117.281 114.554 -0.076 0.000 2.813 123 T HA 0.252 4.594 4.350 -0.013 0.000 0.297 123 T C -0.802 173.792 174.700 -0.176 0.000 1.036 123 T CA -2.358 59.696 62.100 -0.077 0.000 1.044 123 T CB -0.448 68.394 68.868 -0.044 0.000 0.993 123 T HN -0.340 7.821 8.240 -0.059 0.044 0.535 124 P HA 0.032 4.392 4.420 -0.099 0.000 0.216 124 P C -0.828 176.401 177.300 -0.120 0.000 1.154 124 P CA 3.835 66.878 63.100 -0.095 0.000 0.865 124 P CB -1.588 30.089 31.700 -0.039 0.000 0.789 125 P HA -0.109 4.268 4.420 -0.072 0.000 0.217 125 P C 1.459 178.687 177.300 -0.120 0.000 1.150 125 P CA 2.752 65.798 63.100 -0.089 0.000 0.832 125 P CB -0.536 31.125 31.700 -0.065 0.000 0.787 126 V N -1.783 118.027 119.914 -0.173 0.000 2.343 126 V HA -0.470 3.602 4.120 -0.081 0.000 0.247 126 V C 1.686 177.637 176.094 -0.239 0.000 1.051 126 V CA 4.615 66.807 62.300 -0.180 0.000 1.036 126 V CB -0.470 31.217 31.823 -0.228 0.000 0.654 126 V HN -0.819 7.264 8.190 -0.178 0.000 0.451 127 Q N -0.270 119.221 119.800 -0.515 0.000 2.167 127 Q HA -0.363 3.707 4.340 -0.450 0.000 0.202 127 Q C 2.118 178.095 176.000 -0.037 0.000 0.970 127 Q CA 3.281 58.841 55.803 -0.406 0.000 0.855 127 Q CB -0.052 28.466 28.738 -0.366 0.000 0.911 127 Q HN -0.205 7.751 8.270 -0.523 0.000 0.438 128 A N -1.641 121.142 122.820 -0.062 0.000 1.969 128 A HA -0.203 4.123 4.320 0.010 0.000 0.218 128 A C 1.771 179.347 177.584 -0.013 0.000 1.169 128 A CA 2.635 54.661 52.037 -0.018 0.000 0.635 128 A CB -0.958 18.020 19.000 -0.037 0.000 0.810 128 A HN -0.297 7.649 8.150 -0.114 0.135 0.445 129 A N -1.553 121.243 122.820 -0.040 0.000 1.970 129 A HA -0.059 4.320 4.320 -0.102 -0.120 0.216 129 A C 1.761 179.282 177.584 -0.104 0.000 1.170 129 A CA 2.158 54.135 52.037 -0.099 0.000 0.645 129 A CB -0.159 18.748 19.000 -0.155 0.000 0.816 129 A HN -0.548 7.450 8.150 -0.052 0.121 0.447 130 Y N -2.037 118.283 120.300 0.033 0.000 2.395 130 Y HA -0.249 4.368 4.550 0.111 0.000 0.293 130 Y C 2.206 178.177 175.900 0.118 0.000 1.123 130 Y CA 3.977 62.150 58.100 0.121 0.000 1.227 130 Y CB 0.067 38.684 38.460 0.262 0.000 1.012 130 Y HN -0.407 7.906 8.280 0.196 0.084 0.552 131 Q N -1.354 118.578 119.800 0.219 0.000 2.119 131 Q HA -0.345 4.106 4.340 0.186 0.000 0.201 131 Q C 2.221 178.280 176.000 0.099 0.000 0.972 131 Q CA 3.023 58.920 55.803 0.156 0.000 0.847 131 Q CB -0.761 28.043 28.738 0.110 0.000 0.903 131 Q HN -0.066 8.311 8.270 0.178 0.000 0.433 132 K N -0.225 120.206 120.400 0.052 0.000 2.097 132 K HA -0.254 4.078 4.320 0.019 0.000 0.206 132 K C 2.622 179.226 176.600 0.006 0.000 1.049 132 K CA 3.135 59.429 56.287 0.011 0.000 0.933 132 K CB -0.163 32.318 32.500 -0.033 0.000 0.717 132 K HN -0.757 7.512 8.250 0.043 0.008 0.442 133 V N -0.622 119.294 119.914 0.003 0.000 2.270 133 V HA -0.425 3.657 4.120 -0.062 0.000 0.245 133 V C 1.633 177.772 176.094 0.075 0.000 1.043 133 V CA 4.191 66.484 62.300 -0.012 0.000 1.014 133 V CB 0.175 31.957 31.823 -0.068 0.000 0.645 133 V HN -0.717 7.385 8.190 0.006 0.091 0.447 134 V N -3.586 116.440 119.914 0.186 0.000 2.490 134 V HA -0.450 3.862 4.120 0.320 0.000 0.250 134 V C 1.371 177.530 176.094 0.108 0.000 1.061 134 V CA 3.892 66.320 62.300 0.214 0.000 1.064 134 V CB -0.548 31.401 31.823 0.209 0.000 0.670 134 V HN -0.266 8.051 8.190 0.212 0.000 0.461 135 A N -0.622 122.243 122.820 0.076 0.000 1.929 135 A HA -0.169 4.181 4.320 0.050 0.000 0.216 135 A C 1.999 179.595 177.584 0.020 0.000 1.176 135 A CA 3.176 55.241 52.037 0.046 0.000 0.628 135 A CB -0.867 18.158 19.000 0.042 0.000 0.816 135 A HN -0.119 8.061 8.150 0.083 0.020 0.444 136 G N -1.644 107.160 108.800 0.007 0.000 2.403 136 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.216 136 G HA3 -0.176 3.772 3.960 -0.021 0.000 0.216 136 G C 1.419 176.289 174.900 -0.049 0.000 1.154 136 G CA 1.857 46.947 45.100 -0.016 0.000 0.784 136 G HN -0.569 7.622 8.290 0.015 0.109 0.538 137 V N 2.322 122.191 119.914 -0.075 0.000 2.427 137 V HA -0.341 3.635 4.120 -0.240 0.000 0.248 137 V C 1.733 177.663 176.094 -0.273 0.000 1.051 137 V CA 2.671 64.846 62.300 -0.209 0.000 1.048 137 V CB -0.913 30.798 31.823 -0.186 0.000 0.666 137 V HN -0.153 8.019 8.190 -0.031 0.000 0.456 138 A N -0.697 122.051 122.820 -0.120 0.000 1.969 138 A HA -0.278 3.945 4.320 -0.161 0.000 0.218 138 A C 2.193 179.751 177.584 -0.043 0.000 1.169 138 A CA 3.233 55.229 52.037 -0.069 0.000 0.635 138 A CB -0.585 18.448 19.000 0.054 0.000 0.810 138 A HN -0.221 7.889 8.150 -0.043 0.014 0.445 139 N N -2.455 116.228 118.700 -0.028 0.000 2.354 139 N HA -0.185 4.578 4.740 0.039 0.000 0.179 139 N C 0.690 176.216 175.510 0.027 0.000 1.021 139 N CA 2.339 55.398 53.050 0.016 0.000 0.887 139 N CB -0.010 38.492 38.487 0.025 0.000 0.974 139 N HN -0.538 7.718 8.380 -0.032 0.105 0.437 140 A N -1.987 120.809 122.820 -0.040 0.000 1.968 140 A HA -0.172 4.149 4.320 0.001 0.000 0.217 140 A C 2.461 180.050 177.584 0.008 0.000 1.169 140 A CA 2.382 54.412 52.037 -0.012 0.000 0.638 140 A CB -0.018 18.989 19.000 0.012 0.000 0.812 140 A HN -0.576 7.524 8.150 -0.085 0.000 0.446 141 L N -3.089 118.016 121.223 -0.197 0.000 2.240 141 L HA -0.189 4.058 4.340 -0.156 0.000 0.211 141 L C 0.699 177.604 176.870 0.058 0.000 1.106 141 L CA 1.912 56.579 54.840 -0.288 0.000 0.793 141 L CB 0.224 41.657 42.059 -1.043 0.000 0.927 141 L HN -0.503 7.536 8.230 -0.293 0.015 0.446 142 A N -6.024 116.850 122.820 0.091 0.000 2.379 142 A HA -0.026 4.253 4.320 -0.069 0.000 0.236 142 A C 0.300 178.021 177.584 0.228 0.000 1.272 142 A CA 0.021 52.103 52.037 0.076 0.000 0.886 142 A CB -1.012 17.964 19.000 -0.040 0.000 0.962 142 A HN -0.655 7.382 8.150 0.023 0.127 0.504 143 H N 1.182 120.353 119.070 0.170 0.000 2.333 143 H HA -0.159 4.466 4.556 0.115 0.000 0.302 143 H C 0.930 176.377 175.328 0.197 0.000 1.075 143 H CA 3.107 59.245 56.048 0.149 0.000 1.348 143 H CB 0.488 30.313 29.762 0.104 0.000 1.393 143 H HN -0.760 7.521 8.280 0.325 0.194 0.509 144 K N -4.072 116.422 120.400 0.156 0.000 2.476 144 K HA -0.033 4.225 4.320 -0.103 0.000 0.196 144 K C -0.461 176.204 176.600 0.110 0.000 1.025 144 K CA -1.376 54.948 56.287 0.062 0.000 1.138 144 K CB -0.682 31.889 32.500 0.119 0.000 0.860 144 K HN -0.429 8.017 8.250 0.328 0.000 0.515 145 Y N 0.342 120.655 120.300 0.022 0.000 2.587 145 Y HA -0.331 4.180 4.550 -0.066 0.000 0.344 145 Y C -0.199 175.692 175.900 -0.016 0.000 1.061 145 Y CA 0.890 58.980 58.100 -0.018 0.000 1.370 145 Y CB -0.519 37.945 38.460 0.008 0.000 1.163 145 Y HN -0.949 7.518 8.280 0.455 0.087 0.527 146 H N 0.000 119.092 119.070 0.036 0.000 2.539 146 H HA 0.000 4.577 4.556 0.035 0.000 0.296 146 H CA 0.000 56.063 56.048 0.025 0.000 1.023 146 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 146 H HN 0.000 7.947 8.280 -0.555 0.000 0.496