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 2l4k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPASGTSLS AAIHRTQLWF HGRISREESQ RLIGQQGLVD GLFLVRESQR DATA SEQUENCE NPQGFVLSLC HLQKVKHYLI LPSEEEGRLY FSMDDGQTRF TDLLQLVEFH DATA SEQUENCE QLNRGILPCL LRHCCTRVAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.173 116.872 115.700 -0.002 0.000 2.570 2 S HA 0.634 5.103 4.470 -0.002 0.000 0.286 2 S C -2.203 172.396 174.600 -0.002 0.000 1.099 2 S CA -1.053 57.146 58.200 -0.002 0.000 0.913 2 S CB 2.060 65.258 63.200 -0.003 0.000 1.085 2 S HN 0.545 8.854 8.310 -0.002 0.000 0.480 3 P HA 0.398 4.818 4.420 -0.001 0.000 0.274 3 P C -2.004 175.295 177.300 -0.002 0.000 1.237 3 P CA -0.416 62.682 63.100 -0.002 0.000 0.793 3 P CB 1.161 32.860 31.700 -0.002 0.000 0.977 4 A N 0.389 123.208 122.820 -0.002 0.000 2.587 4 A HA 0.136 4.454 4.320 -0.003 0.000 0.293 4 A C -1.020 176.564 177.584 -0.001 0.000 1.087 4 A CA -0.453 51.583 52.037 -0.002 0.000 0.692 4 A CB 1.589 20.588 19.000 -0.002 0.000 1.291 4 A HN -0.105 8.044 8.150 -0.001 0.000 0.407 5 S N 1.090 116.789 115.700 -0.001 0.000 2.616 5 S HA 0.138 4.607 4.470 -0.000 0.000 0.277 5 S C 0.940 175.540 174.600 0.000 0.000 1.234 5 S CA -0.370 57.830 58.200 -0.001 0.000 1.028 5 S CB 1.160 64.359 63.200 -0.001 0.000 0.988 5 S HN 0.011 8.320 8.310 -0.002 0.000 0.522 6 G N 1.606 110.406 108.800 0.001 0.000 2.744 6 G HA2 0.050 4.012 3.960 0.002 0.000 0.211 6 G HA3 0.050 4.012 3.960 0.002 0.000 0.211 6 G C -0.046 174.856 174.900 0.003 0.000 1.143 6 G CA 0.017 45.118 45.100 0.002 0.000 0.788 6 G HN 0.248 8.538 8.290 0.001 0.000 0.534 7 T N 1.506 116.062 114.554 0.002 0.000 2.940 7 T HA 0.021 4.373 4.350 0.003 0.000 0.309 7 T C 0.169 174.871 174.700 0.003 0.000 1.056 7 T CA 1.743 63.844 62.100 0.003 0.000 1.137 7 T CB 0.995 69.864 68.868 0.001 0.000 0.976 7 T HN 0.056 8.239 8.240 0.001 0.058 0.547 8 S N 3.902 119.605 115.700 0.005 0.000 2.632 8 S HA 0.145 4.618 4.470 0.006 0.000 0.289 8 S C -1.654 172.951 174.600 0.008 0.000 1.115 8 S CA -0.713 57.491 58.200 0.007 0.000 0.889 8 S CB 1.385 64.590 63.200 0.009 0.000 1.116 8 S HN -0.109 8.204 8.310 0.005 0.000 0.486 9 L N 0.533 121.761 121.223 0.010 0.000 2.445 9 L HA 0.332 4.678 4.340 0.010 0.000 0.262 9 L C -0.345 176.535 176.870 0.015 0.000 0.974 9 L CA 0.291 55.138 54.840 0.011 0.000 0.822 9 L CB 3.138 45.202 42.059 0.009 0.000 1.339 9 L HN -0.030 8.207 8.230 0.011 0.000 0.409 10 S N 3.722 119.431 115.700 0.016 0.000 2.597 10 S HA 0.021 4.505 4.470 0.023 0.000 0.224 10 S C 0.349 174.961 174.600 0.019 0.000 0.955 10 S CA -0.484 57.728 58.200 0.019 0.000 0.933 10 S CB 0.302 63.512 63.200 0.017 0.000 0.788 10 S HN 0.043 8.361 8.310 0.013 0.000 0.488 11 A N 2.110 124.942 122.820 0.019 0.000 2.386 11 A HA 0.002 4.329 4.320 0.012 0.000 0.246 11 A C -0.406 177.196 177.584 0.031 0.000 1.089 11 A CA -0.236 51.814 52.037 0.020 0.000 0.790 11 A CB 0.330 19.343 19.000 0.023 0.000 1.042 11 A HN -0.494 7.590 8.150 0.018 0.076 0.497 12 A N -0.543 122.296 122.820 0.031 0.000 2.346 12 A HA -0.064 4.285 4.320 0.049 0.000 0.255 12 A C 1.461 179.102 177.584 0.095 0.000 1.113 12 A CA -0.264 51.807 52.037 0.055 0.000 0.798 12 A CB 0.717 19.740 19.000 0.038 0.000 1.073 12 A HN -0.175 7.989 8.150 0.023 0.000 0.502 13 I N -0.392 120.249 120.570 0.118 0.000 2.252 13 I HA -0.289 3.917 4.170 0.061 0.000 0.245 13 I C 1.078 177.213 176.117 0.029 0.000 1.102 13 I CA 1.634 62.967 61.300 0.055 0.000 1.385 13 I CB -0.604 37.419 38.000 0.039 0.000 1.064 13 I HN 0.540 8.849 8.210 0.165 0.000 0.414 14 H N -1.652 117.599 119.070 0.302 0.000 3.319 14 H HA 0.031 4.878 4.556 0.484 0.000 0.213 14 H C -0.521 174.960 175.328 0.254 0.000 1.782 14 H CA 0.753 57.032 56.048 0.384 0.000 1.339 14 H CB -2.243 27.786 29.762 0.446 0.000 1.651 14 H HN -0.018 8.415 8.280 0.255 0.000 0.622 15 R N -1.470 119.156 120.500 0.210 0.000 2.476 15 R HA 0.133 4.533 4.340 0.099 0.000 0.276 15 R C -0.172 176.153 176.300 0.041 0.000 0.941 15 R CA 0.395 56.556 56.100 0.101 0.000 1.088 15 R CB 0.783 31.123 30.300 0.067 0.000 1.216 15 R HN 0.202 8.482 8.270 0.160 0.087 0.533 16 T N -2.698 111.888 114.554 0.053 0.000 2.778 16 T HA 0.172 4.503 4.350 -0.032 0.000 0.293 16 T C -0.398 174.336 174.700 0.057 0.000 1.144 16 T CA -2.285 59.817 62.100 0.003 0.000 1.010 16 T CB 2.202 71.052 68.868 -0.029 0.000 1.325 16 T HN -0.756 7.490 8.240 0.136 0.075 0.515 17 Q N 0.776 120.591 119.800 0.026 0.000 2.515 17 Q HA -0.027 4.439 4.340 0.211 0.000 0.214 17 Q C 0.800 176.919 176.000 0.199 0.000 0.971 17 Q CA 1.161 57.050 55.803 0.143 0.000 0.952 17 Q CB -1.515 27.248 28.738 0.041 0.000 0.999 17 Q HN 0.590 8.848 8.270 -0.021 0.000 0.524 18 L N -3.677 117.545 121.223 -0.002 0.000 2.261 18 L HA -0.164 4.005 4.340 -0.285 0.000 0.216 18 L C -0.383 176.178 176.870 -0.516 0.000 1.114 18 L CA 2.113 56.727 54.840 -0.376 0.000 0.777 18 L CB -0.380 41.288 42.059 -0.651 0.000 0.910 18 L HN -0.989 7.133 8.230 -0.009 0.102 0.440 19 W N -4.997 116.355 121.300 0.087 0.000 2.599 19 W HA 0.187 4.762 4.660 -0.142 0.000 0.396 19 W C -1.983 174.290 176.519 -0.410 0.000 0.944 19 W CA -2.566 54.657 57.345 -0.203 0.000 2.042 19 W CB 1.412 30.670 29.460 -0.336 0.000 1.184 19 W HN -0.707 7.581 8.180 0.264 0.050 0.604 20 F N -1.379 118.697 119.950 0.210 0.000 2.518 20 F HA 0.572 5.425 4.527 0.186 -0.214 0.323 20 F C -0.795 175.102 175.800 0.162 0.000 1.129 20 F CA -1.449 56.654 58.000 0.170 0.000 0.920 20 F CB 2.866 41.944 39.000 0.131 0.000 1.160 20 F HN -0.539 7.897 8.300 0.382 0.093 0.440 21 H N 3.641 122.833 119.070 0.204 0.000 2.980 21 H HA 0.227 4.848 4.556 0.110 0.000 0.367 21 H C -1.146 174.237 175.328 0.090 0.000 1.206 21 H CA -0.473 55.645 56.048 0.118 0.000 1.126 21 H CB 4.541 34.350 29.762 0.078 0.000 1.838 21 H HN 0.129 8.613 8.280 0.340 0.000 0.552 22 G N 0.815 109.645 108.800 0.051 0.000 4.773 22 G HA2 0.217 4.399 3.960 0.123 0.000 0.269 22 G HA3 0.217 4.184 3.960 0.012 0.000 0.269 22 G C -2.359 172.594 174.900 0.089 0.000 0.992 22 G CA 0.241 45.389 45.100 0.080 0.000 0.775 22 G HN 0.468 8.573 8.290 -0.308 0.000 0.471 23 R N 0.398 121.068 120.500 0.284 0.000 2.583 23 R HA 0.189 4.580 4.340 0.085 0.000 0.329 23 R C -1.766 174.647 176.300 0.189 0.000 1.166 23 R CA -0.348 55.864 56.100 0.188 0.000 1.264 23 R CB 1.160 31.529 30.300 0.116 0.000 1.324 23 R HN -0.259 8.507 8.270 0.827 0.000 0.684 24 I N 1.042 121.672 120.570 0.099 0.000 2.948 24 I HA 0.236 4.377 4.170 -0.048 0.000 0.308 24 I C -1.940 174.129 176.117 -0.079 0.000 1.478 24 I CA -1.199 60.070 61.300 -0.053 0.000 0.843 24 I CB 1.147 39.009 38.000 -0.230 0.000 2.100 24 I HN -0.271 8.019 8.210 0.134 0.000 0.625 25 S N 4.021 119.678 115.700 -0.072 0.000 2.550 25 S HA -0.067 4.328 4.470 -0.125 0.000 0.285 25 S C 0.719 175.190 174.600 -0.216 0.000 1.326 25 S CA 1.024 59.152 58.200 -0.120 0.000 1.037 25 S CB 1.472 64.627 63.200 -0.075 0.000 0.838 25 S HN 0.128 8.415 8.310 -0.038 0.000 0.519 26 R N 5.030 125.330 120.500 -0.334 0.000 2.153 26 R HA -0.316 3.201 4.340 -1.372 0.000 0.252 26 R C 1.793 177.973 176.300 -0.201 0.000 1.158 26 R CA 2.877 58.638 56.100 -0.565 0.000 0.975 26 R CB -0.750 29.362 30.300 -0.313 0.000 0.871 26 R HN 0.593 8.702 8.270 -0.268 0.000 0.450 27 E N -2.557 117.589 120.200 -0.089 0.000 2.158 27 E HA -0.185 4.385 4.350 0.017 -0.211 0.191 27 E C 1.456 178.049 176.600 -0.012 0.000 0.982 27 E CA 1.910 58.298 56.400 -0.019 0.000 0.823 27 E CB -0.306 29.385 29.700 -0.015 0.000 0.766 27 E HN -0.118 8.151 8.360 -0.101 0.031 0.468 28 E N -1.258 118.919 120.200 -0.038 0.000 2.060 28 E HA -0.069 4.274 4.350 -0.012 0.000 0.189 28 E C 2.061 178.651 176.600 -0.017 0.000 0.974 28 E CA 2.031 58.415 56.400 -0.027 0.000 0.808 28 E CB 0.568 30.245 29.700 -0.038 0.000 0.768 28 E HN -0.289 7.928 8.360 -0.069 0.101 0.453 29 S N -0.198 115.479 115.700 -0.037 0.000 2.399 29 S HA -0.354 4.116 4.470 -0.000 0.000 0.231 29 S C 1.581 176.261 174.600 0.134 0.000 1.022 29 S CA 3.738 61.953 58.200 0.025 0.000 0.983 29 S CB -0.123 63.085 63.200 0.013 0.000 0.803 29 S HN 0.062 8.312 8.310 -0.101 0.000 0.480 30 Q N -0.008 119.914 119.800 0.202 0.000 2.369 30 Q HA -0.239 4.193 4.340 0.155 0.000 0.206 30 Q C 1.280 177.324 176.000 0.074 0.000 0.963 30 Q CA 2.239 58.146 55.803 0.174 0.000 0.894 30 Q CB -0.550 28.317 28.738 0.215 0.000 0.965 30 Q HN -0.368 7.994 8.270 0.171 0.011 0.475 31 R N -0.443 120.087 120.500 0.049 0.000 2.100 31 R HA -0.185 4.170 4.340 0.025 0.000 0.220 31 R C 1.459 177.769 176.300 0.018 0.000 1.091 31 R CA 2.666 58.781 56.100 0.026 0.000 0.986 31 R CB -0.062 30.247 30.300 0.015 0.000 0.888 31 R HN -0.429 7.708 8.270 0.048 0.162 0.444 32 L N -3.077 118.156 121.223 0.016 0.000 2.145 32 L HA -0.040 4.303 4.340 0.005 0.000 0.201 32 L C 2.110 178.987 176.870 0.011 0.000 1.075 32 L CA 2.751 57.595 54.840 0.007 0.000 0.773 32 L CB 0.716 42.770 42.059 -0.008 0.000 0.936 32 L HN -0.695 7.547 8.230 0.020 0.000 0.451 33 I N -2.159 118.424 120.570 0.022 0.000 3.428 33 I HA -0.044 4.319 4.170 0.004 -0.191 0.286 33 I C 1.125 177.247 176.117 0.009 0.000 1.287 33 I CA 0.433 61.742 61.300 0.014 0.000 1.396 33 I CB -0.423 37.592 38.000 0.025 0.000 1.062 33 I HN 0.264 8.496 8.210 0.037 0.000 0.471 34 G N -3.663 105.147 108.800 0.016 0.000 3.088 34 G HA2 -0.040 3.925 3.960 0.008 0.000 0.217 34 G HA3 -0.040 4.081 3.960 0.018 -0.150 0.217 34 G C -0.004 174.900 174.900 0.008 0.000 1.159 34 G CA 0.198 45.305 45.100 0.012 0.000 0.760 34 G HN -0.533 7.722 8.290 0.024 0.049 0.550 35 Q N -1.377 118.426 119.800 0.005 0.000 2.432 35 Q HA -0.064 4.277 4.340 0.002 0.000 0.205 35 Q C 0.494 176.492 176.000 -0.002 0.000 0.945 35 Q CA 0.670 56.474 55.803 0.002 0.000 0.924 35 Q CB 0.322 29.062 28.738 0.003 0.000 1.016 35 Q HN -0.516 7.708 8.270 0.006 0.049 0.503 36 Q N -0.407 119.390 119.800 -0.005 0.000 2.312 36 Q HA 0.036 4.369 4.340 -0.011 0.000 0.236 36 Q C -0.047 175.944 176.000 -0.015 0.000 0.965 36 Q CA 0.045 55.842 55.803 -0.010 0.000 0.894 36 Q CB 0.793 29.523 28.738 -0.013 0.000 1.225 36 Q HN -0.842 7.367 8.270 -0.002 0.060 0.478 37 G N -1.109 107.677 108.800 -0.024 0.000 4.773 37 G HA2 0.174 4.110 3.960 -0.040 0.000 0.269 37 G HA3 0.174 4.111 3.960 -0.039 0.000 0.269 37 G C -0.781 174.088 174.900 -0.052 0.000 0.992 37 G CA -0.428 44.649 45.100 -0.039 0.000 0.775 37 G HN 0.124 8.401 8.290 -0.023 0.000 0.471 38 L N 0.057 121.254 121.223 -0.042 0.000 2.543 38 L HA 0.197 4.511 4.340 -0.043 0.000 0.231 38 L C 0.135 176.973 176.870 -0.053 0.000 1.194 38 L CA -0.143 54.672 54.840 -0.042 0.000 0.823 38 L CB 0.626 42.668 42.059 -0.029 0.000 1.374 38 L HN -0.163 8.048 8.230 -0.032 0.000 0.507 39 V N -4.532 115.358 119.914 -0.041 0.000 2.928 39 V HA -0.183 3.900 4.120 -0.062 0.000 0.307 39 V C -0.084 176.005 176.094 -0.008 0.000 1.105 39 V CA 0.398 62.676 62.300 -0.036 0.000 1.223 39 V CB 0.604 32.416 31.823 -0.020 0.000 0.930 39 V HN -0.164 8.006 8.190 -0.033 0.000 0.499 40 D N 2.009 122.417 120.400 0.013 0.000 2.292 40 D HA -0.310 4.442 4.640 0.187 0.000 0.205 40 D C 1.079 177.413 176.300 0.055 0.000 0.994 40 D CA 3.189 57.246 54.000 0.094 0.000 0.897 40 D CB -0.353 40.514 40.800 0.112 0.000 0.907 40 D HN 0.395 8.756 8.370 -0.014 0.000 0.467 41 G N -4.191 104.637 108.800 0.047 0.000 3.371 41 G HA2 0.078 4.031 3.960 -0.011 0.000 0.248 41 G HA3 0.078 4.347 3.960 0.126 -0.233 0.248 41 G C -1.154 173.764 174.900 0.030 0.000 1.161 41 G CA -0.565 44.565 45.100 0.048 0.000 0.796 41 G HN -0.081 8.094 8.290 0.038 0.138 0.539 42 L N 2.645 123.879 121.223 0.019 0.000 2.422 42 L HA 0.436 4.956 4.340 0.016 -0.171 0.256 42 L C -1.395 175.481 176.870 0.011 0.000 1.202 42 L CA -0.939 53.904 54.840 0.005 0.000 1.119 42 L CB -2.278 39.764 42.059 -0.029 0.000 1.383 42 L HN -0.514 7.722 8.230 0.010 0.000 0.411 43 F N 1.955 121.752 119.950 -0.255 0.000 2.461 43 F HA 0.822 5.371 4.527 -0.212 -0.149 0.332 43 F C -2.287 173.356 175.800 -0.261 0.000 1.073 43 F CA -3.469 54.370 58.000 -0.269 0.000 1.017 43 F CB 2.813 41.575 39.000 -0.397 0.000 1.301 43 F HN -0.306 8.170 8.300 0.350 0.034 0.492 44 L N -2.440 118.499 121.223 -0.473 0.000 2.415 44 L HA 0.333 4.196 4.340 -0.795 0.000 0.256 44 L C -1.850 174.818 176.870 -0.337 0.000 1.010 44 L CA -0.824 53.704 54.840 -0.520 0.000 0.826 44 L CB 5.132 47.078 42.059 -0.188 0.000 1.405 44 L HN 0.318 8.505 8.230 -0.071 0.000 0.410 45 V N 5.231 124.921 119.914 -0.373 0.000 2.225 45 V HA 0.484 4.808 4.120 0.059 -0.169 0.264 45 V C -1.592 174.507 176.094 0.008 0.000 1.067 45 V CA -1.248 60.968 62.300 -0.141 0.000 0.903 45 V CB -1.211 30.486 31.823 -0.209 0.000 1.136 45 V HN 0.124 8.011 8.190 -0.506 0.000 0.456 46 R N 5.914 126.475 120.500 0.101 0.000 2.902 46 R HA 1.075 5.703 4.340 0.213 -0.161 0.258 46 R C -1.599 174.786 176.300 0.140 0.000 1.071 46 R CA -2.709 53.484 56.100 0.156 0.000 1.024 46 R CB 3.583 33.963 30.300 0.133 0.000 1.184 46 R HN -0.544 7.792 8.270 0.110 0.000 0.492 47 E N -1.199 119.063 120.200 0.104 0.000 2.359 47 E HA 0.302 4.659 4.350 0.011 0.000 0.223 47 E C -2.230 174.368 176.600 -0.004 0.000 0.877 47 E CA -1.241 55.168 56.400 0.015 0.000 0.887 47 E CB 2.231 31.887 29.700 -0.072 0.000 1.890 47 E HN 0.691 9.030 8.360 0.142 0.106 0.419 48 S N -2.576 113.086 115.700 -0.063 0.000 2.570 48 S HA 0.289 4.772 4.470 -0.008 -0.018 0.286 48 S C -0.293 174.255 174.600 -0.086 0.000 1.099 48 S CA -1.192 56.976 58.200 -0.052 0.000 0.913 48 S CB 3.450 66.612 63.200 -0.063 0.000 1.085 48 S HN 0.169 8.409 8.310 -0.118 0.000 0.480 49 Q N 0.703 120.469 119.800 -0.056 0.000 2.280 49 Q HA 0.141 4.427 4.340 -0.090 0.000 0.201 49 Q C 0.065 176.034 176.000 -0.052 0.000 0.890 49 Q CA 0.328 56.093 55.803 -0.062 0.000 0.947 49 Q CB 0.111 28.822 28.738 -0.045 0.000 1.081 49 Q HN 0.170 8.425 8.270 -0.026 0.000 0.502 50 R N -1.204 119.266 120.500 -0.050 0.000 2.056 50 R HA 0.062 4.381 4.340 -0.034 0.000 0.215 50 R C -0.198 176.073 176.300 -0.048 0.000 1.205 50 R CA -0.275 55.800 56.100 -0.041 0.000 1.020 50 R CB 0.595 30.876 30.300 -0.032 0.000 0.911 50 R HN -0.042 8.094 8.270 -0.053 0.101 0.451 51 N N 2.065 120.730 118.700 -0.058 0.000 2.447 51 N HA 0.108 4.824 4.740 -0.039 0.000 0.263 51 N C -0.981 174.487 175.510 -0.071 0.000 1.226 51 N CA -0.136 52.881 53.050 -0.055 0.000 0.906 51 N CB 0.413 38.868 38.487 -0.052 0.000 1.060 51 N HN -0.405 7.937 8.380 -0.063 0.000 0.468 52 P HA 0.062 4.449 4.420 -0.054 0.000 0.234 52 P C -0.624 176.649 177.300 -0.045 0.000 1.167 52 P CA 1.319 64.392 63.100 -0.045 0.000 0.763 52 P CB 0.214 31.902 31.700 -0.021 0.000 0.835 53 Q N -2.815 116.955 119.800 -0.050 0.000 2.115 53 Q HA 0.234 4.614 4.340 0.066 0.000 0.249 53 Q C -0.723 175.231 176.000 -0.075 0.000 0.830 53 Q CA -1.017 54.786 55.803 0.001 0.000 1.104 53 Q CB 0.600 29.363 28.738 0.042 0.000 1.207 53 Q HN -0.238 7.920 8.270 -0.053 0.081 0.464 54 G N 0.171 108.792 108.800 -0.299 0.000 2.322 54 G HA2 0.123 4.013 3.960 -0.117 0.000 0.309 54 G HA3 0.123 3.947 3.960 -0.227 0.000 0.309 54 G C -1.564 172.889 174.900 -0.745 0.000 1.121 54 G CA -0.077 44.826 45.100 -0.328 0.000 0.886 54 G HN -0.658 7.468 8.290 -0.273 0.000 0.447 55 F N 2.231 122.197 119.950 0.028 0.000 2.971 55 F HA 0.222 4.981 4.527 0.106 -0.168 0.373 55 F C -1.229 174.636 175.800 0.108 0.000 1.288 55 F CA -1.562 56.479 58.000 0.069 0.000 1.204 55 F CB 1.174 40.198 39.000 0.040 0.000 1.852 55 F HN -0.230 8.107 8.300 0.061 0.000 0.624 56 V N 0.231 120.294 119.914 0.249 0.000 2.617 56 V HA 0.405 4.899 4.120 0.315 -0.185 0.298 56 V C -2.075 174.206 176.094 0.312 0.000 1.048 56 V CA -2.972 59.497 62.300 0.281 0.000 0.964 56 V CB 2.903 34.871 31.823 0.242 0.000 1.004 56 V HN -0.316 7.981 8.190 0.179 0.000 0.466 57 L N 6.517 127.951 121.223 0.352 0.000 2.282 57 L HA 0.472 4.998 4.340 0.309 0.000 0.288 57 L C -1.460 175.602 176.870 0.320 0.000 1.033 57 L CA -1.206 53.826 54.840 0.319 0.000 0.807 57 L CB 2.150 44.333 42.059 0.207 0.000 1.209 57 L HN -0.341 8.135 8.230 0.410 0.000 0.423 58 S N 5.821 121.678 115.700 0.262 0.000 2.707 58 S HA 0.572 5.237 4.470 0.067 -0.155 0.312 58 S C -1.115 173.519 174.600 0.058 0.000 1.116 58 S CA -2.003 56.285 58.200 0.148 0.000 1.078 58 S CB 1.049 64.420 63.200 0.285 0.000 0.997 58 S HN 0.531 9.025 8.310 0.307 0.000 0.477 59 L N 4.365 125.556 121.223 -0.054 0.000 2.360 59 L HA 0.271 4.604 4.340 -0.011 0.000 0.271 59 L C -1.452 175.373 176.870 -0.075 0.000 1.057 59 L CA -0.527 54.272 54.840 -0.068 0.000 0.803 59 L CB 3.353 45.335 42.059 -0.128 0.000 1.207 59 L HN 0.164 8.320 8.230 -0.123 0.000 0.445 60 C N 1.297 120.581 119.300 -0.025 0.000 2.316 60 C HA 0.253 4.706 4.460 -0.013 0.000 0.324 60 C C -1.681 173.341 174.990 0.053 0.000 1.226 60 C CA -1.828 57.188 59.018 -0.003 0.000 1.450 60 C CB 1.085 28.816 27.740 -0.015 0.000 2.123 60 C HN 0.607 8.827 8.230 -0.016 0.000 0.454 61 H N 7.833 126.864 119.070 -0.066 0.000 3.065 61 H HA 0.375 4.899 4.556 -0.052 0.000 0.279 61 H C -1.293 174.008 175.328 -0.045 0.000 1.594 61 H CA -1.392 54.621 56.048 -0.057 0.000 1.547 61 H CB 3.686 33.407 29.762 -0.070 0.000 1.771 61 H HN 0.337 8.701 8.280 0.140 0.000 0.871 62 L N -5.379 115.408 121.223 -0.726 0.000 2.628 62 L HA 0.110 4.294 4.340 -0.260 0.000 0.229 62 L C -1.060 175.563 176.870 -0.413 0.000 1.137 62 L CA 0.475 55.010 54.840 -0.508 0.000 0.909 62 L CB -0.761 41.083 42.059 -0.359 0.000 1.137 62 L HN 0.363 7.621 8.230 -1.620 0.000 0.470 63 Q N -3.152 116.438 119.800 -0.349 0.000 2.106 63 Q HA 0.066 4.367 4.340 -0.064 0.000 0.230 63 Q C -0.311 175.760 176.000 0.118 0.000 0.720 63 Q CA 0.066 55.851 55.803 -0.031 0.000 0.899 63 Q CB 3.212 31.966 28.738 0.027 0.000 1.232 63 Q HN -0.130 7.819 8.270 -0.428 0.064 0.461 64 K N -2.612 117.974 120.400 0.311 0.000 2.428 64 K HA 0.315 4.682 4.320 0.079 0.000 0.279 64 K C -2.784 173.880 176.600 0.106 0.000 1.041 64 K CA -1.063 55.310 56.287 0.144 0.000 0.887 64 K CB 3.128 35.664 32.500 0.059 0.000 1.535 64 K HN -0.225 8.542 8.250 0.861 0.000 0.417 65 V N -4.039 115.869 119.914 -0.009 0.000 2.709 65 V HA 0.642 4.795 4.120 -0.089 -0.087 0.308 65 V C -1.510 174.463 176.094 -0.202 0.000 1.062 65 V CA -1.847 60.397 62.300 -0.092 0.000 0.901 65 V CB 2.082 33.863 31.823 -0.069 0.000 1.003 65 V HN 0.107 8.289 8.190 -0.012 0.000 0.425 66 K N 3.963 124.165 120.400 -0.330 0.000 2.512 66 K HA 0.339 4.459 4.320 -0.332 0.000 0.263 66 K C -2.065 174.200 176.600 -0.558 0.000 0.966 66 K CA -1.689 54.372 56.287 -0.376 0.000 0.851 66 K CB 3.887 36.253 32.500 -0.224 0.000 1.395 66 K HN 0.039 8.109 8.250 -0.300 0.000 0.440 67 H N 0.495 119.588 119.070 0.037 0.000 2.529 67 H HA 0.489 5.250 4.556 0.128 -0.127 0.348 67 H C -0.484 174.956 175.328 0.187 0.000 1.152 67 H CA -0.596 55.517 56.048 0.107 0.000 1.202 67 H CB 1.982 31.797 29.762 0.088 0.000 1.562 67 H HN 0.226 8.474 8.280 -0.054 0.000 0.515 68 Y N 5.170 125.594 120.300 0.206 0.000 2.562 68 Y HA 0.146 4.804 4.550 0.179 0.000 0.363 68 Y C -2.292 173.774 175.900 0.276 0.000 0.991 68 Y CA -2.423 55.811 58.100 0.224 0.000 1.121 68 Y CB -0.532 38.050 38.460 0.203 0.000 1.159 68 Y HN 0.436 8.991 8.280 0.457 0.000 0.651 69 L N 1.728 123.142 121.223 0.318 0.000 2.470 69 L HA 0.339 4.684 4.340 0.008 0.000 0.268 69 L C -2.206 174.722 176.870 0.095 0.000 0.964 69 L CA -0.069 54.852 54.840 0.134 0.000 0.839 69 L CB 1.781 43.914 42.059 0.125 0.000 1.276 69 L HN -0.305 8.107 8.230 0.303 0.000 0.403 70 I N 3.842 124.431 120.570 0.032 0.000 4.676 70 I HA 0.113 4.312 4.170 0.048 0.000 0.306 70 I C -0.435 175.695 176.117 0.022 0.000 1.178 70 I CA 0.832 62.158 61.300 0.044 0.000 1.335 70 I CB 2.351 40.395 38.000 0.074 0.000 1.541 70 I HN 0.682 8.857 8.210 -0.059 0.000 0.469 71 L N -1.192 120.028 121.223 -0.005 0.000 2.354 71 L HA 0.653 5.001 4.340 0.014 0.000 0.269 71 L C -2.196 174.681 176.870 0.012 0.000 1.005 71 L CA -3.071 51.773 54.840 0.007 0.000 0.819 71 L CB 1.197 43.266 42.059 0.017 0.000 1.311 71 L HN -0.440 7.759 8.230 -0.050 0.000 0.423 72 P HA 0.227 4.714 4.420 0.110 0.000 0.302 72 P C -0.704 176.576 177.300 -0.032 0.000 1.307 72 P CA -1.348 61.790 63.100 0.063 0.000 0.754 72 P CB 0.747 32.528 31.700 0.136 0.000 1.298 73 S N -0.395 115.245 115.700 -0.100 0.000 2.546 73 S HA -0.318 4.289 4.470 -0.054 -0.170 0.290 73 S C -0.325 174.262 174.600 -0.021 0.000 1.290 73 S CA 1.138 59.292 58.200 -0.077 0.000 1.069 73 S CB 0.257 63.376 63.200 -0.135 0.000 0.846 73 S HN 0.109 8.324 8.310 -0.158 0.000 0.495 74 E N 6.846 127.066 120.200 0.034 0.000 2.303 74 E HA 0.320 4.641 4.350 -0.047 0.000 0.254 74 E C 0.020 176.639 176.600 0.031 0.000 0.979 74 E CA -2.370 54.028 56.400 -0.004 0.000 0.843 74 E CB 1.190 30.827 29.700 -0.106 0.000 1.245 74 E HN -0.046 8.273 8.360 0.113 0.108 0.413 75 E N -1.766 118.443 120.200 0.014 0.000 2.452 75 E HA -0.089 4.285 4.350 0.040 0.000 0.197 75 E C -0.352 176.290 176.600 0.072 0.000 1.022 75 E CA 1.470 57.891 56.400 0.035 0.000 0.890 75 E CB 0.379 30.086 29.700 0.011 0.000 0.918 75 E HN 0.481 8.825 8.360 -0.026 0.000 0.496 76 E N -1.227 119.033 120.200 0.099 0.000 2.499 76 E HA 0.153 4.583 4.350 0.134 0.000 0.207 76 E C -0.580 176.221 176.600 0.335 0.000 1.034 76 E CA -0.959 55.539 56.400 0.164 0.000 1.098 76 E CB -0.507 29.257 29.700 0.107 0.000 1.148 76 E HN -0.061 8.334 8.360 0.059 0.000 0.447 77 G N -1.066 107.928 108.800 0.324 0.000 2.398 77 G HA2 -0.047 4.115 3.960 0.337 0.000 0.251 77 G HA3 -0.047 4.279 3.960 0.426 -0.112 0.251 77 G C -2.007 173.035 174.900 0.237 0.000 1.277 77 G CA -0.131 45.183 45.100 0.356 0.000 0.927 77 G HN -0.621 7.710 8.290 0.224 0.093 0.477 78 R N -2.258 118.328 120.500 0.144 0.000 2.893 78 R HA 0.457 4.778 4.340 -0.033 0.000 0.108 78 R C 0.347 176.660 176.300 0.022 0.000 0.889 78 R CA -2.574 53.496 56.100 -0.050 0.000 0.627 78 R CB 2.340 32.400 30.300 -0.400 0.000 0.778 78 R HN -0.313 8.057 8.270 0.167 0.000 0.360 79 L N 1.761 122.934 121.223 -0.083 0.000 2.584 79 L HA -0.190 4.060 4.340 -0.150 0.000 0.272 79 L C -1.116 175.718 176.870 -0.059 0.000 1.195 79 L CA 0.340 55.116 54.840 -0.108 0.000 0.920 79 L CB -0.591 41.399 42.059 -0.114 0.000 1.173 79 L HN 0.249 8.378 8.230 -0.167 0.000 0.489 80 Y N 5.194 125.333 120.300 -0.268 0.000 2.319 80 Y HA -0.097 4.474 4.550 0.035 0.000 0.328 80 Y C -1.153 174.507 175.900 -0.400 0.000 1.133 80 Y CA 1.546 59.548 58.100 -0.163 0.000 1.265 80 Y CB 1.420 39.837 38.460 -0.073 0.000 1.218 80 Y HN -0.520 7.763 8.280 0.004 0.000 0.508 81 F N 1.972 121.882 119.950 -0.066 0.000 2.596 81 F HA 0.185 4.778 4.527 0.110 0.000 0.311 81 F C -0.460 175.387 175.800 0.077 0.000 1.116 81 F CA -0.874 57.132 58.000 0.010 0.000 0.957 81 F CB 3.181 42.077 39.000 -0.173 0.000 1.250 81 F HN -0.365 7.870 8.300 -0.150 -0.026 0.444 82 S N 2.114 118.044 115.700 0.383 0.000 2.820 82 S HA 0.020 4.614 4.470 0.208 0.000 0.265 82 S C -0.763 173.965 174.600 0.213 0.000 1.043 82 S CA -0.370 57.985 58.200 0.259 0.000 1.245 82 S CB 0.872 64.205 63.200 0.222 0.000 1.187 82 S HN 0.186 8.783 8.310 0.479 0.000 0.673 83 M N 2.736 122.484 119.600 0.246 0.000 2.150 83 M HA -0.252 4.227 4.480 -0.001 0.000 0.365 83 M C 0.943 177.259 176.300 0.026 0.000 1.080 83 M CA 1.371 56.694 55.300 0.040 0.000 0.839 83 M CB 1.273 33.762 32.600 -0.186 0.000 1.731 83 M HN -0.560 7.992 8.290 0.436 0.000 0.486 84 D N 2.076 122.468 120.400 -0.013 0.000 2.190 84 D HA -0.253 4.397 4.640 0.017 0.000 0.200 84 D C 0.181 176.478 176.300 -0.004 0.000 0.992 84 D CA 2.498 56.495 54.000 -0.004 0.000 0.854 84 D CB 0.140 40.928 40.800 -0.019 0.000 0.936 84 D HN 0.446 8.795 8.370 -0.036 0.000 0.462 85 D N -3.554 116.832 120.400 -0.024 0.000 2.433 85 D HA 0.060 4.698 4.640 -0.003 0.000 0.211 85 D C -0.613 175.687 176.300 -0.001 0.000 1.114 85 D CA -0.792 53.197 54.000 -0.018 0.000 0.837 85 D CB 0.737 41.514 40.800 -0.040 0.000 0.984 85 D HN -0.295 8.025 8.370 -0.054 0.018 0.505 86 G N 0.620 109.439 108.800 0.032 0.000 3.329 86 G HA2 0.397 4.401 3.960 0.073 0.000 0.313 86 G HA3 0.397 4.444 3.960 0.144 0.000 0.313 86 G C -1.615 173.397 174.900 0.187 0.000 1.611 86 G CA 0.206 45.370 45.100 0.106 0.000 0.991 86 G HN -0.188 7.925 8.290 0.033 0.197 0.508 87 Q N 4.124 124.000 119.800 0.126 0.000 2.823 87 Q HA 0.155 4.703 4.340 0.167 -0.108 0.370 87 Q C -0.076 175.977 176.000 0.087 0.000 1.110 87 Q CA -1.593 54.281 55.803 0.119 0.000 0.990 87 Q CB -1.644 27.141 28.738 0.079 0.000 1.383 87 Q HN 0.101 8.426 8.270 0.091 0.000 0.430 88 T N -1.386 113.231 114.554 0.105 0.000 3.439 88 T HA 0.025 4.408 4.350 0.056 0.000 0.251 88 T C 0.666 175.439 174.700 0.122 0.000 1.108 88 T CA -0.521 61.594 62.100 0.025 0.000 0.982 88 T CB -0.613 68.171 68.868 -0.140 0.000 1.024 88 T HN -0.264 7.991 8.240 0.166 0.084 0.573 89 R N 0.183 120.725 120.500 0.070 0.000 3.286 89 R HA -0.232 4.229 4.340 -0.030 -0.138 0.210 89 R C -1.569 174.693 176.300 -0.063 0.000 2.023 89 R CA -0.072 55.877 56.100 -0.251 0.000 1.698 89 R CB -3.109 26.442 30.300 -1.249 0.000 0.995 89 R HN -0.161 8.006 8.270 0.092 0.159 0.562 90 F N -0.911 119.041 119.950 0.002 0.000 2.692 90 F HA 0.297 4.833 4.527 0.014 0.000 0.320 90 F C -1.956 173.902 175.800 0.096 0.000 1.123 90 F CA -2.301 55.714 58.000 0.024 0.000 0.961 90 F CB 3.582 42.577 39.000 -0.008 0.000 1.383 90 F HN 0.116 8.517 8.300 0.312 0.086 0.483 91 T N 2.204 116.372 114.554 -0.643 0.000 2.793 91 T HA -0.090 4.163 4.350 -0.162 0.000 0.289 91 T C 0.219 174.919 174.700 -0.000 0.000 0.956 91 T CA 1.592 63.509 62.100 -0.306 0.000 1.177 91 T CB 0.364 68.949 68.868 -0.471 0.000 0.897 91 T HN -0.021 7.006 8.240 -2.021 0.000 0.533 92 D N 7.235 127.677 120.400 0.071 0.000 2.178 92 D HA -0.301 4.354 4.640 0.026 0.000 0.202 92 D C 2.147 178.508 176.300 0.101 0.000 0.974 92 D CA 3.564 57.590 54.000 0.045 0.000 0.841 92 D CB 0.375 41.153 40.800 -0.037 0.000 0.953 92 D HN 0.517 8.964 8.370 0.129 0.000 0.478 93 L N -1.823 119.457 121.223 0.096 0.000 2.131 93 L HA -0.254 4.168 4.340 0.136 0.000 0.210 93 L C 0.923 177.852 176.870 0.099 0.000 1.092 93 L CA 2.633 57.537 54.840 0.107 0.000 0.759 93 L CB -0.170 41.941 42.059 0.086 0.000 0.903 93 L HN -0.226 8.051 8.230 0.077 0.000 0.435 94 L N -3.586 117.694 121.223 0.095 0.000 2.109 94 L HA -0.346 4.048 4.340 0.090 0.000 0.207 94 L C 2.353 179.289 176.870 0.110 0.000 1.086 94 L CA 2.119 57.032 54.840 0.121 0.000 0.760 94 L CB -0.340 41.838 42.059 0.199 0.000 0.910 94 L HN -0.875 7.379 8.230 0.074 0.020 0.437 95 Q N -1.475 118.405 119.800 0.134 0.000 2.230 95 Q HA -0.203 4.075 4.340 -0.103 0.000 0.202 95 Q C 2.358 178.402 176.000 0.073 0.000 0.963 95 Q CA 2.392 58.217 55.803 0.037 0.000 0.866 95 Q CB -0.060 28.769 28.738 0.153 0.000 0.931 95 Q HN -0.730 7.649 8.270 0.180 0.000 0.452 96 L N 0.024 121.361 121.223 0.190 0.000 2.127 96 L HA -0.359 4.185 4.340 0.341 0.000 0.211 96 L C 1.101 178.077 176.870 0.177 0.000 1.089 96 L CA 3.320 58.298 54.840 0.230 0.000 0.757 96 L CB -0.033 42.140 42.059 0.191 0.000 0.899 96 L HN 0.321 8.656 8.230 0.175 0.000 0.434 97 V N -3.750 116.220 119.914 0.094 0.000 2.392 97 V HA -0.487 3.665 4.120 0.054 0.000 0.249 97 V C 1.517 177.634 176.094 0.037 0.000 1.059 97 V CA 3.293 65.624 62.300 0.053 0.000 1.051 97 V CB -0.260 31.575 31.823 0.020 0.000 0.658 97 V HN -0.478 7.749 8.190 0.084 0.013 0.455 98 E N -1.278 118.887 120.200 -0.058 0.000 2.060 98 E HA -0.128 4.176 4.350 -0.076 0.000 0.189 98 E C 2.200 178.740 176.600 -0.100 0.000 0.974 98 E CA 2.003 58.313 56.400 -0.150 0.000 0.808 98 E CB 0.164 29.656 29.700 -0.346 0.000 0.768 98 E HN -0.747 7.444 8.360 -0.093 0.113 0.453 99 F N -2.554 117.399 119.950 0.005 0.000 2.451 99 F HA -0.121 4.482 4.527 -0.084 -0.126 0.299 99 F C 1.109 176.893 175.800 -0.026 0.000 1.101 99 F CA 2.111 60.079 58.000 -0.054 0.000 1.436 99 F CB -0.505 38.427 39.000 -0.113 0.000 1.074 99 F HN -0.075 8.098 8.300 -0.212 0.000 0.553 100 H N -0.527 118.623 119.070 0.134 0.000 2.325 100 H HA -0.467 4.181 4.556 0.153 0.000 0.293 100 H C 1.222 176.597 175.328 0.080 0.000 1.106 100 H CA 2.973 59.092 56.048 0.119 0.000 1.247 100 H CB 0.452 30.282 29.762 0.114 0.000 1.359 100 H HN -0.189 8.241 8.280 0.312 0.037 0.488 101 Q N -3.083 116.646 119.800 -0.117 0.000 2.089 101 Q HA -0.059 4.085 4.340 -0.326 0.000 0.195 101 Q C 0.344 176.283 176.000 -0.101 0.000 0.963 101 Q CA 1.342 57.044 55.803 -0.168 0.000 0.834 101 Q CB 0.785 29.492 28.738 -0.052 0.000 0.906 101 Q HN -0.229 8.086 8.270 0.074 0.000 0.452 102 L N 1.502 122.701 121.223 -0.040 0.000 2.454 102 L HA 0.277 4.568 4.340 -0.081 0.000 0.258 102 L C -1.284 175.579 176.870 -0.012 0.000 1.025 102 L CA -0.875 53.941 54.840 -0.041 0.000 0.901 102 L CB -0.554 41.496 42.059 -0.016 0.000 1.210 102 L HN 0.038 8.271 8.230 0.005 0.000 0.457 103 N N 3.619 122.207 118.700 -0.188 0.000 2.294 103 N HA -0.126 4.555 4.740 -0.193 -0.056 0.248 103 N C 0.205 175.431 175.510 -0.473 0.000 1.300 103 N CA 0.447 53.222 53.050 -0.458 0.000 0.925 103 N CB 0.556 38.326 38.487 -1.195 0.000 1.188 103 N HN 0.169 8.411 8.380 -0.229 0.000 0.512 104 R N -1.966 118.065 120.500 -0.783 0.000 2.300 104 R HA -0.075 4.098 4.340 -0.279 0.000 0.199 104 R C 0.462 176.598 176.300 -0.274 0.000 0.920 104 R CA 0.106 55.913 56.100 -0.489 0.000 1.046 104 R CB -0.225 29.674 30.300 -0.667 0.000 0.984 104 R HN 0.131 7.680 8.270 -1.201 0.000 0.493 105 G N 0.800 109.461 108.800 -0.231 0.000 2.668 105 G HA2 -0.306 3.762 3.960 0.180 0.000 0.266 105 G HA3 -0.306 3.629 3.960 -0.040 0.000 0.266 105 G C -0.781 174.108 174.900 -0.018 0.000 1.328 105 G CA -0.124 44.980 45.100 0.007 0.000 0.911 105 G HN -0.596 7.308 8.290 -0.524 0.072 0.567 106 I N 0.565 121.097 120.570 -0.063 0.000 3.640 106 I HA -0.014 4.016 4.170 -0.232 0.000 0.288 106 I C -0.001 176.014 176.117 -0.169 0.000 1.248 106 I CA -1.260 59.938 61.300 -0.170 0.000 0.911 106 I CB 2.125 40.004 38.000 -0.202 0.000 1.533 106 I HN 0.103 8.300 8.210 -0.022 0.000 0.686 107 L N 2.574 123.667 121.223 -0.218 0.000 2.654 107 L HA 0.079 4.340 4.340 -0.131 0.000 0.271 107 L C -2.239 174.574 176.870 -0.094 0.000 1.169 107 L CA -0.682 54.065 54.840 -0.155 0.000 0.947 107 L CB -0.792 41.168 42.059 -0.165 0.000 1.232 107 L HN 0.240 8.300 8.230 -0.283 0.000 0.486 108 P HA 0.543 5.110 4.420 0.006 -0.144 0.289 108 P C -1.863 175.451 177.300 0.023 0.000 1.293 108 P CA -1.432 61.663 63.100 -0.009 0.000 0.897 108 P CB 1.840 33.523 31.700 -0.028 0.000 1.166 109 C N -0.296 119.030 119.300 0.044 0.000 3.060 109 C HA 0.200 4.667 4.460 0.012 0.000 0.548 109 C C -1.188 173.803 174.990 0.001 0.000 1.317 109 C CA -0.157 58.874 59.018 0.023 0.000 2.592 109 C CB 2.531 30.286 27.740 0.025 0.000 3.519 109 C HN 0.562 9.195 8.230 0.067 -0.362 0.524 110 L N -0.866 120.361 121.223 0.007 0.000 2.350 110 L HA 0.368 4.698 4.340 -0.016 0.000 0.260 110 L C -0.566 176.297 176.870 -0.011 0.000 1.015 110 L CA -0.450 54.386 54.840 -0.008 0.000 0.821 110 L CB 3.058 45.111 42.059 -0.011 0.000 1.370 110 L HN -0.191 8.526 8.230 0.034 -0.466 0.416 111 L N -2.365 118.837 121.223 -0.035 0.000 2.803 111 L HA 0.415 4.714 4.340 -0.068 0.000 0.246 111 L C -1.075 175.715 176.870 -0.134 0.000 1.100 111 L CA 0.829 55.622 54.840 -0.078 0.000 0.919 111 L CB 0.489 42.495 42.059 -0.088 0.000 1.285 111 L HN 0.222 8.431 8.230 -0.036 0.000 0.522 112 R N -1.848 118.596 120.500 -0.092 0.000 2.441 112 R HA 0.109 4.431 4.340 -0.236 -0.123 0.284 112 R C -0.634 175.661 176.300 -0.008 0.000 1.070 112 R CA -0.816 55.214 56.100 -0.117 0.000 1.047 112 R CB 0.794 31.049 30.300 -0.074 0.000 1.016 112 R HN -0.443 7.794 8.270 -0.055 0.000 0.477 113 H N 4.122 123.117 119.070 -0.125 0.000 2.483 113 H HA 0.443 5.010 4.556 -0.093 -0.066 0.338 113 H C 0.066 175.411 175.328 0.029 0.000 1.152 113 H CA -0.496 55.486 56.048 -0.110 0.000 1.264 113 H CB 2.381 31.914 29.762 -0.382 0.000 1.510 113 H HN 0.095 8.660 8.280 -0.158 -0.380 0.530 114 C N 0.694 120.127 119.300 0.221 0.000 3.285 114 C HA 0.278 4.809 4.460 0.118 0.000 0.320 114 C C -1.958 173.038 174.990 0.010 0.000 1.411 114 C CA -1.790 57.293 59.018 0.108 0.000 1.429 114 C CB 3.336 31.093 27.740 0.028 0.000 1.812 114 C HN 0.880 9.156 8.230 0.246 0.102 0.454 115 C N 0.253 119.399 119.300 -0.258 0.000 2.330 115 C HA 0.612 4.698 4.460 -0.869 -0.148 0.344 115 C C 0.077 174.659 174.990 -0.679 0.000 1.273 115 C CA -0.329 58.217 59.018 -0.787 0.000 1.879 115 C CB 0.918 27.839 27.740 -1.365 0.000 2.376 115 C HN 0.378 8.496 8.230 -0.186 0.000 0.534 116 T N 4.044 118.202 114.554 -0.660 0.000 2.950 116 T HA 0.189 4.399 4.350 -0.234 0.000 0.288 116 T C -1.518 173.059 174.700 -0.206 0.000 1.035 116 T CA -1.636 60.268 62.100 -0.327 0.000 1.028 116 T CB 1.617 70.376 68.868 -0.183 0.000 1.109 116 T HN 0.069 7.843 8.240 -0.776 0.000 0.514 117 R N 3.851 124.332 120.500 -0.032 0.000 2.643 117 R HA -0.059 4.402 4.340 0.202 0.000 0.270 117 R C 0.200 176.540 176.300 0.067 0.000 1.061 117 R CA 0.553 56.702 56.100 0.083 0.000 1.107 117 R CB 0.388 30.722 30.300 0.057 0.000 0.999 117 R HN 0.294 8.536 8.270 -0.046 0.000 0.460 118 V N 2.003 121.979 119.914 0.104 0.000 2.599 118 V HA -0.152 3.980 4.120 0.020 0.000 0.245 118 V C 0.355 176.448 176.094 -0.001 0.000 1.046 118 V CA 1.008 63.333 62.300 0.042 0.000 1.065 118 V CB 0.259 32.116 31.823 0.057 0.000 0.703 118 V HN 0.172 8.457 8.190 0.158 0.000 0.464 119 A N -0.837 121.994 122.820 0.018 0.000 2.296 119 A HA 0.043 4.357 4.320 -0.011 0.000 0.264 119 A C -0.156 177.432 177.584 0.007 0.000 1.097 119 A CA -0.409 51.632 52.037 0.006 0.000 0.811 119 A CB 0.429 19.439 19.000 0.017 0.000 1.072 119 A HN -0.594 7.583 8.150 0.044 0.000 0.495 120 L N 0.000 121.225 121.223 0.003 0.000 2.949 120 L HA 0.000 4.342 4.340 0.003 0.000 0.249 120 L CA 0.000 54.843 54.840 0.004 0.000 0.813 120 L CB 0.000 42.060 42.059 0.002 0.000 0.961 120 L HN 0.000 8.230 8.230 0.000 0.000 0.502