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 1vvd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKcQSPPSIS NGRHNGYEDF YTDGSVVTYS cNSGYSLIGN SGVLcSGGEW DATA SEQUENCE SDPPTcQIVK cPHPTISNGY LSSGFKRSYS YNDNVDFKcK YGYKLSGSSS DATA SEQUENCE STcSPGNTWK PELPKcVR 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 4.120 4.120 0.000 0.000 0.244 1 V C 0.000 176.093 176.094 -0.002 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 2 K N 1.315 121.730 120.400 0.024 0.000 2.433 2 K HA 0.167 4.518 4.320 0.051 0.000 0.252 2 K C -2.090 174.559 176.600 0.081 0.000 1.015 2 K CA -0.973 55.357 56.287 0.071 0.000 0.860 2 K CB 1.819 34.394 32.500 0.125 0.000 1.359 2 K HN -0.379 7.889 8.250 0.030 0.000 0.452 3 c N 2.260 120.949 118.600 0.148 0.000 3.164 3 c HA 0.333 4.940 4.570 0.062 0.000 0.250 3 c C -1.588 172.756 174.090 0.423 0.000 1.151 3 c CA -0.313 56.090 56.329 0.122 0.000 1.449 3 c CB -0.578 41.803 42.510 -0.215 0.000 1.825 3 c HN 0.710 9.004 8.230 0.222 0.070 0.478 4 Q N 2.301 122.326 119.800 0.376 0.000 2.726 4 Q HA -0.202 4.183 4.340 0.075 0.000 0.242 4 Q C 0.366 176.600 176.000 0.390 0.000 1.130 4 Q CA 0.266 56.207 55.803 0.230 0.000 1.031 4 Q CB 0.575 29.358 28.738 0.075 0.000 1.326 4 Q HN -0.180 8.272 8.270 0.304 0.000 0.572 5 S N 0.377 116.180 115.700 0.171 0.000 2.558 5 S HA -0.156 4.551 4.470 0.396 0.000 0.291 5 S C -0.901 173.626 174.600 -0.122 0.000 1.306 5 S CA -1.049 57.270 58.200 0.200 0.000 1.056 5 S CB 0.032 63.350 63.200 0.197 0.000 0.836 5 S HN 0.098 8.392 8.310 -0.027 0.000 0.504 6 P HA 0.187 4.027 4.420 -0.967 0.000 0.274 6 P C -2.471 174.111 177.300 -1.197 0.000 1.231 6 P CA -1.482 60.963 63.100 -1.092 0.000 0.790 6 P CB -0.460 30.462 31.700 -1.296 0.000 0.951 7 P HA 0.106 4.303 4.420 -0.371 0.000 0.277 7 P C -1.281 175.740 177.300 -0.464 0.000 1.271 7 P CA -0.845 61.989 63.100 -0.443 0.000 0.795 7 P CB 0.575 32.141 31.700 -0.224 0.000 1.101 8 S N -1.397 114.147 115.700 -0.260 0.000 2.617 8 S HA -0.135 4.159 4.470 -0.292 0.000 0.255 8 S C -0.750 173.653 174.600 -0.329 0.000 1.318 8 S CA 0.421 58.461 58.200 -0.267 0.000 0.978 8 S CB 0.297 63.406 63.200 -0.151 0.000 0.961 8 S HN 0.086 8.289 8.310 -0.179 0.000 0.582 9 I N -5.895 114.478 120.570 -0.329 0.000 3.509 9 I HA 0.319 4.392 4.170 -0.161 0.000 0.311 9 I C -0.605 175.412 176.117 -0.166 0.000 1.178 9 I CA -2.222 58.943 61.300 -0.225 0.000 0.963 9 I CB 2.171 40.026 38.000 -0.242 0.000 1.352 9 I HN -0.153 7.763 8.210 -0.322 0.101 0.482 10 S N 1.686 117.316 115.700 -0.117 0.000 3.452 10 S HA -0.334 4.065 4.470 -0.118 0.000 0.410 10 S C 0.584 175.058 174.600 -0.209 0.000 1.076 10 S CA 1.231 59.353 58.200 -0.130 0.000 1.538 10 S CB -0.430 62.719 63.200 -0.086 0.000 1.006 10 S HN 0.376 8.640 8.310 -0.077 0.000 0.576 11 N N 2.333 120.901 118.700 -0.220 0.000 2.666 11 N HA -0.353 4.259 4.740 -0.213 0.000 0.248 11 N C -1.203 174.155 175.510 -0.253 0.000 1.118 11 N CA 1.156 54.042 53.050 -0.273 0.000 0.722 11 N CB -0.126 38.088 38.487 -0.455 0.000 1.050 11 N HN -0.056 8.219 8.380 -0.176 0.000 0.550 12 G N -5.109 103.567 108.800 -0.207 0.000 3.042 12 G HA2 0.786 4.648 3.960 -0.146 0.000 0.278 12 G HA3 0.786 4.700 3.960 -0.156 -0.047 0.278 12 G C -2.225 172.549 174.900 -0.210 0.000 1.371 12 G CA -0.667 44.327 45.100 -0.176 0.000 1.009 12 G HN -0.039 7.945 8.290 -0.203 0.184 0.523 13 R N -3.320 117.054 120.500 -0.210 0.000 2.885 13 R HA 0.577 4.780 4.340 -0.227 0.000 0.260 13 R C -2.377 173.760 176.300 -0.273 0.000 1.107 13 R CA -1.466 54.497 56.100 -0.227 0.000 0.978 13 R CB 3.615 33.820 30.300 -0.159 0.000 1.227 13 R HN 1.033 9.071 8.270 -0.154 0.139 0.473 14 H N -1.332 117.540 119.070 -0.331 0.000 2.667 14 H HA 0.266 4.864 4.556 0.070 0.000 0.353 14 H C -1.792 173.532 175.328 -0.007 0.000 1.072 14 H CA -0.815 55.152 56.048 -0.135 0.000 1.214 14 H CB 1.990 31.607 29.762 -0.241 0.000 1.600 14 H HN 0.237 8.386 8.280 -0.219 0.000 0.527 15 N N 4.626 123.325 118.700 -0.002 0.000 2.751 15 N HA 0.219 4.852 4.740 -0.179 0.000 0.238 15 N C -0.821 174.758 175.510 0.116 0.000 1.351 15 N CA 0.151 53.164 53.050 -0.061 0.000 0.751 15 N CB 1.470 39.896 38.487 -0.101 0.000 1.342 15 N HN -0.502 7.981 8.380 0.171 0.000 0.540 16 G N 2.098 111.046 108.800 0.246 0.000 3.078 16 G HA2 0.020 4.190 3.960 0.350 0.000 0.163 16 G HA3 0.020 4.309 3.960 0.548 0.000 0.163 16 G C -0.354 174.776 174.900 0.384 0.000 1.894 16 G CA 0.704 46.037 45.100 0.388 0.000 0.951 16 G HN 0.295 8.758 8.290 0.287 0.000 0.446 17 Y N -1.240 119.180 120.300 0.201 0.000 2.777 17 Y HA 0.165 4.751 4.550 0.059 0.000 0.248 17 Y C -1.550 174.346 175.900 -0.007 0.000 1.127 17 Y CA 0.071 58.222 58.100 0.085 0.000 1.149 17 Y CB 0.707 39.231 38.460 0.107 0.000 1.230 17 Y HN -0.424 8.182 8.280 0.544 0.000 0.586 18 E N -1.944 118.235 120.200 -0.036 0.000 2.415 18 E HA 0.102 4.402 4.350 -0.083 0.000 0.271 18 E C -1.777 174.711 176.600 -0.187 0.000 1.094 18 E CA -1.107 55.190 56.400 -0.173 0.000 0.881 18 E CB 1.668 31.148 29.700 -0.366 0.000 1.581 18 E HN -0.735 7.635 8.360 0.017 0.000 0.460 19 D N -2.192 118.125 120.400 -0.138 0.000 2.594 19 D HA 0.130 4.728 4.640 -0.071 0.000 0.256 19 D C -1.201 174.992 176.300 -0.178 0.000 1.393 19 D CA 0.129 54.056 54.000 -0.121 0.000 0.797 19 D CB 1.076 41.805 40.800 -0.118 0.000 1.110 19 D HN 0.197 8.518 8.370 -0.082 0.000 0.495 20 F N -0.731 119.167 119.950 -0.086 0.000 2.470 20 F HA 0.082 4.661 4.527 0.085 0.000 0.383 20 F C -1.215 174.604 175.800 0.032 0.000 1.510 20 F CA -0.870 57.138 58.000 0.012 0.000 1.085 20 F CB 0.931 39.928 39.000 -0.006 0.000 1.466 20 F HN -0.589 7.653 8.300 -0.096 0.000 0.517 21 Y N 1.000 121.516 120.300 0.360 0.000 2.554 21 Y HA -0.317 4.350 4.550 0.195 0.000 0.353 21 Y C 0.121 176.086 175.900 0.109 0.000 1.269 21 Y CA 1.558 59.795 58.100 0.228 0.000 1.494 21 Y CB 0.734 39.378 38.460 0.308 0.000 1.365 21 Y HN -0.314 8.138 8.280 0.287 0.000 0.664 22 T N -3.065 111.606 114.554 0.195 0.000 3.425 22 T HA 0.112 4.491 4.350 0.058 0.006 0.225 22 T C -1.017 173.632 174.700 -0.086 0.000 0.992 22 T CA 0.492 62.618 62.100 0.044 0.000 1.174 22 T CB 2.093 70.990 68.868 0.048 0.000 1.240 22 T HN -0.019 8.368 8.240 0.244 0.000 0.350 23 D N 0.397 120.748 120.400 -0.083 0.000 2.886 23 D HA 0.074 4.749 4.640 -0.230 -0.173 0.216 23 D C 0.649 176.881 176.300 -0.112 0.000 1.256 23 D CA -0.037 53.878 54.000 -0.141 0.000 0.844 23 D CB 2.183 42.928 40.800 -0.092 0.000 1.669 23 D HN -0.615 7.744 8.370 -0.018 0.000 0.513 24 G N 4.259 112.969 108.800 -0.149 0.000 2.148 24 G HA2 -0.413 3.486 3.960 -0.102 0.000 0.254 24 G HA3 -0.413 3.508 3.960 -0.064 0.000 0.254 24 G C -0.316 174.523 174.900 -0.101 0.000 0.981 24 G CA 0.591 45.630 45.100 -0.101 0.000 0.670 24 G HN 0.605 8.666 8.290 -0.200 0.110 0.528 25 S N -0.543 115.048 115.700 -0.181 0.000 2.730 25 S HA 0.229 4.667 4.470 -0.054 0.000 0.284 25 S C -1.612 172.818 174.600 -0.284 0.000 1.153 25 S CA -0.614 57.466 58.200 -0.200 0.000 0.995 25 S CB 2.423 65.499 63.200 -0.207 0.000 1.058 25 S HN -0.735 7.366 8.310 -0.265 0.051 0.552 26 V N -0.851 118.896 119.914 -0.279 0.000 3.087 26 V HA 0.305 4.525 4.120 0.036 -0.079 0.306 26 V C -1.756 174.272 176.094 -0.111 0.000 1.187 26 V CA -1.466 60.778 62.300 -0.094 0.000 0.999 26 V CB 4.415 36.211 31.823 -0.046 0.000 1.049 26 V HN 0.301 8.309 8.190 -0.304 0.000 0.431 27 V N 3.328 123.204 119.914 -0.063 0.000 2.482 27 V HA 0.247 4.434 4.120 0.113 0.000 0.295 27 V C -0.702 175.364 176.094 -0.047 0.000 1.026 27 V CA -1.900 60.379 62.300 -0.034 0.000 0.856 27 V CB 3.353 35.071 31.823 -0.176 0.000 1.001 27 V HN -0.332 7.742 8.190 -0.068 0.076 0.424 28 T N 11.119 125.723 114.554 0.084 0.000 2.775 28 T HA -0.034 4.417 4.350 0.028 -0.084 0.281 28 T C -0.222 174.606 174.700 0.212 0.000 0.908 28 T CA -0.227 61.929 62.100 0.094 0.000 1.123 28 T CB -1.170 67.767 68.868 0.115 0.000 0.879 28 T HN 0.479 8.805 8.240 0.142 0.000 0.547 29 Y N 7.982 128.293 120.300 0.018 0.000 2.279 29 Y HA -0.057 4.581 4.550 0.023 -0.074 0.350 29 Y C 0.712 176.620 175.900 0.013 0.000 1.288 29 Y CA -0.801 57.305 58.100 0.010 0.000 1.547 29 Y CB 1.024 39.474 38.460 -0.016 0.000 1.381 29 Y HN -0.432 7.903 8.280 0.091 0.000 0.630 30 S N -1.243 114.530 115.700 0.121 0.000 2.549 30 S HA 0.285 4.806 4.470 0.086 0.000 0.280 30 S C -1.752 172.856 174.600 0.014 0.000 1.109 30 S CA -1.150 57.084 58.200 0.057 0.000 0.905 30 S CB 3.096 66.306 63.200 0.016 0.000 1.081 30 S HN 1.101 9.311 8.310 0.025 0.115 0.477 31 c N 1.484 120.107 118.600 0.038 0.000 2.493 31 c HA 0.137 4.686 4.570 -0.036 0.000 0.326 31 c C -0.321 173.796 174.090 0.046 0.000 1.200 31 c CA -0.789 55.557 56.329 0.029 0.000 1.739 31 c CB 3.025 45.598 42.510 0.105 0.000 2.300 31 c HN 0.506 8.772 8.230 0.061 0.000 0.500 32 N N 2.088 120.792 118.700 0.006 0.000 2.236 32 N HA -0.242 4.506 4.740 0.012 0.000 0.238 32 N C -0.005 175.588 175.510 0.138 0.000 1.244 32 N CA 0.947 54.027 53.050 0.050 0.000 0.848 32 N CB 1.483 39.979 38.487 0.015 0.000 1.094 32 N HN 0.012 8.335 8.380 -0.094 0.000 0.448 33 S N 1.885 117.640 115.700 0.092 0.000 2.643 33 S HA -0.260 4.251 4.470 0.069 0.000 0.329 33 S C 0.331 174.990 174.600 0.098 0.000 1.193 33 S CA 1.701 59.949 58.200 0.079 0.000 1.293 33 S CB -0.563 62.665 63.200 0.047 0.000 1.205 33 S HN 0.344 8.690 8.310 0.060 0.000 0.550 34 G N 4.139 112.993 108.800 0.090 0.000 2.624 34 G HA2 -0.229 3.715 3.960 -0.026 0.000 0.190 34 G HA3 -0.229 3.722 3.960 -0.014 0.000 0.190 34 G C -1.727 173.120 174.900 -0.089 0.000 1.008 34 G CA -0.141 44.959 45.100 -0.001 0.000 0.731 34 G HN -0.133 8.215 8.290 0.097 0.000 0.478 35 Y N 0.824 121.125 120.300 0.002 0.000 2.320 35 Y HA 0.301 4.953 4.550 -0.006 -0.106 0.334 35 Y C -0.692 175.211 175.900 0.004 0.000 1.055 35 Y CA 0.152 58.250 58.100 -0.003 0.000 1.143 35 Y CB 1.314 39.767 38.460 -0.011 0.000 1.193 35 Y HN -0.023 8.448 8.280 0.319 0.000 0.477 36 S N 1.776 117.530 115.700 0.090 0.000 2.565 36 S HA 0.085 4.617 4.470 0.104 0.000 0.276 36 S C -1.191 173.420 174.600 0.018 0.000 1.326 36 S CA -0.433 57.802 58.200 0.058 0.000 1.045 36 S CB 1.352 64.551 63.200 -0.001 0.000 0.918 36 S HN 0.813 9.047 8.310 0.025 0.091 0.505 37 L N 7.302 128.532 121.223 0.011 0.000 2.282 37 L HA 0.622 5.254 4.340 0.021 -0.279 0.287 37 L C -0.916 175.863 176.870 -0.152 0.000 1.075 37 L CA -0.788 54.047 54.840 -0.008 0.000 0.839 37 L CB 0.736 42.835 42.059 0.067 0.000 1.219 37 L HN 0.259 8.531 8.230 0.070 0.000 0.434 38 I N 4.678 125.139 120.570 -0.181 0.000 2.440 38 I HA 0.186 4.069 4.170 -0.478 0.000 0.294 38 I C -0.275 175.767 176.117 -0.124 0.000 0.995 38 I CA -1.547 59.592 61.300 -0.268 0.000 1.306 38 I CB -0.379 37.484 38.000 -0.229 0.000 1.407 38 I HN 0.109 8.151 8.210 -0.102 0.106 0.501 39 G N 6.249 114.986 108.800 -0.105 0.000 2.270 39 G HA2 -0.205 3.731 3.960 -0.041 0.000 0.268 39 G HA3 -0.205 3.728 3.960 -0.046 0.000 0.268 39 G C -1.170 173.721 174.900 -0.016 0.000 1.312 39 G CA -0.374 44.697 45.100 -0.047 0.000 1.050 39 G HN 0.057 8.263 8.290 -0.140 0.000 0.474 40 N N 1.659 120.349 118.700 -0.016 0.000 2.758 40 N HA 0.045 4.800 4.740 0.025 0.000 0.293 40 N C -0.372 175.140 175.510 0.004 0.000 1.273 40 N CA -0.665 52.388 53.050 0.004 0.000 1.022 40 N CB -0.351 38.132 38.487 -0.007 0.000 1.334 40 N HN 0.314 8.674 8.380 -0.033 0.000 0.519 41 S N -1.542 114.169 115.700 0.018 0.000 3.268 41 S HA -0.340 4.155 4.470 0.040 0.000 0.347 41 S C -0.856 173.746 174.600 0.002 0.000 0.925 41 S CA 1.503 59.722 58.200 0.032 0.000 1.286 41 S CB -0.603 62.636 63.200 0.064 0.000 0.890 41 S HN -0.512 7.721 8.310 0.024 0.091 0.495 42 G N -3.384 105.381 108.800 -0.058 0.000 1.950 42 G HA2 -0.141 3.954 3.960 -0.099 0.000 0.231 42 G HA3 -0.141 3.795 3.960 -0.040 0.000 0.231 42 G C -1.891 172.911 174.900 -0.163 0.000 1.685 42 G CA -0.362 44.683 45.100 -0.091 0.000 0.922 42 G HN -0.732 7.513 8.290 -0.085 -0.006 0.717 43 V N 2.237 121.962 119.914 -0.315 0.000 3.843 43 V HA -0.096 4.029 4.120 -0.251 -0.155 0.289 43 V C -0.599 175.512 176.094 0.030 0.000 1.065 43 V CA -0.001 62.157 62.300 -0.236 0.000 1.079 43 V CB 0.751 32.308 31.823 -0.443 0.000 1.192 43 V HN 0.607 8.424 8.190 -0.439 0.111 0.464 44 L N -0.426 120.876 121.223 0.131 0.000 2.529 44 L HA 0.518 5.081 4.340 -0.038 -0.246 0.260 44 L C -1.365 175.432 176.870 -0.123 0.000 0.997 44 L CA -0.608 54.234 54.840 0.004 0.000 0.885 44 L CB 1.831 43.870 42.059 -0.033 0.000 1.185 44 L HN -0.333 8.008 8.230 0.184 0.000 0.442 45 c N 8.881 127.151 118.600 -0.550 0.000 2.442 45 c HA 0.136 4.425 4.570 -0.753 -0.171 0.362 45 c C -1.310 172.471 174.090 -0.515 0.000 1.242 45 c CA -0.207 55.535 56.329 -0.978 0.000 1.741 45 c CB -1.392 39.736 42.510 -2.303 0.000 2.378 45 c HN 0.398 8.255 8.230 -0.621 0.000 0.549 46 S N 6.766 122.275 115.700 -0.319 0.000 2.707 46 S HA 0.476 5.146 4.470 -0.193 -0.316 0.312 46 S C 0.027 174.536 174.600 -0.153 0.000 1.116 46 S CA -0.922 57.161 58.200 -0.195 0.000 1.078 46 S CB 0.426 63.550 63.200 -0.128 0.000 0.997 46 S HN -0.238 7.903 8.310 -0.281 0.000 0.477 47 G N 6.639 115.358 108.800 -0.136 0.000 2.132 47 G HA2 -0.253 3.663 3.960 -0.074 0.000 0.228 47 G HA3 -0.253 3.662 3.960 -0.076 0.000 0.228 47 G C -0.043 174.797 174.900 -0.099 0.000 1.000 47 G CA -0.100 44.944 45.100 -0.093 0.000 0.693 47 G HN 0.614 8.984 8.290 -0.142 -0.165 0.515 48 G N -1.251 107.460 108.800 -0.148 0.000 2.136 48 G HA2 -0.388 3.652 3.960 -0.148 0.000 0.242 48 G HA3 -0.388 3.533 3.960 -0.065 0.000 0.242 48 G C -1.162 173.655 174.900 -0.139 0.000 0.989 48 G CA 0.229 45.253 45.100 -0.127 0.000 0.682 48 G HN -0.458 7.715 8.290 -0.195 0.000 0.522 49 E N -1.325 118.755 120.200 -0.201 0.000 2.302 49 E HA 0.191 4.521 4.350 -0.033 0.000 0.263 49 E C -1.006 175.505 176.600 -0.148 0.000 0.897 49 E CA -1.701 54.633 56.400 -0.110 0.000 0.809 49 E CB 2.761 32.435 29.700 -0.044 0.000 1.270 49 E HN -0.307 7.872 8.360 -0.245 0.034 0.410 50 W N 4.032 125.324 121.300 -0.014 0.000 2.223 50 W HA -0.240 4.382 4.660 -0.065 0.000 0.334 50 W C -0.225 176.267 176.519 -0.045 0.000 1.334 50 W CA 1.427 58.747 57.345 -0.042 0.000 1.246 50 W CB 0.640 30.083 29.460 -0.028 0.000 1.184 50 W HN 0.415 8.699 8.180 0.173 0.000 0.563 51 S N 1.396 117.200 115.700 0.172 0.000 2.685 51 S HA 0.077 4.599 4.470 0.085 0.000 0.282 51 S C -1.654 172.974 174.600 0.047 0.000 1.159 51 S CA -0.947 57.300 58.200 0.079 0.000 0.833 51 S CB 2.723 65.935 63.200 0.020 0.000 1.151 51 S HN -0.160 8.144 8.310 0.182 0.115 0.485 52 D N 0.744 121.156 120.400 0.019 0.000 2.886 52 D HA -0.190 4.449 4.640 -0.003 0.000 0.221 52 D C -1.948 174.331 176.300 -0.035 0.000 1.227 52 D CA 0.685 54.681 54.000 -0.005 0.000 0.746 52 D CB -0.425 40.368 40.800 -0.012 0.000 0.935 52 D HN 0.210 8.593 8.370 0.022 0.000 0.399 53 P HA 0.349 4.617 4.420 -0.254 0.000 0.292 53 P C -2.591 174.678 177.300 -0.051 0.000 1.283 53 P CA -2.014 61.021 63.100 -0.108 0.000 0.835 53 P CB 0.340 32.036 31.700 -0.008 0.000 1.017 54 P HA 0.126 4.588 4.420 -0.027 -0.058 0.275 54 P C -0.787 176.551 177.300 0.064 0.000 1.266 54 P CA -0.750 62.346 63.100 -0.007 0.000 0.793 54 P CB 1.452 33.145 31.700 -0.012 0.000 1.074 55 T N -4.042 110.527 114.554 0.025 0.000 2.949 55 T HA 0.196 4.576 4.350 0.051 0.000 0.287 55 T C -0.516 174.204 174.700 0.034 0.000 1.034 55 T CA -2.418 59.700 62.100 0.031 0.000 1.018 55 T CB 2.353 71.221 68.868 -0.000 0.000 1.135 55 T HN 0.453 8.602 8.240 -0.017 0.082 0.532 56 c N 2.045 120.666 118.600 0.035 0.000 3.003 56 c HA 0.380 5.204 4.570 0.097 -0.196 0.241 56 c C -0.288 173.931 174.090 0.215 0.000 1.224 56 c CA -1.231 55.141 56.329 0.071 0.000 1.560 56 c CB -1.083 41.404 42.510 -0.039 0.000 1.768 56 c HN 0.297 8.537 8.230 0.017 0.000 0.440 57 Q N 1.539 121.487 119.800 0.247 0.000 2.699 57 Q HA 0.412 5.072 4.340 0.533 0.000 0.240 57 Q C -1.963 174.114 176.000 0.129 0.000 1.033 57 Q CA -2.767 53.226 55.803 0.317 0.000 0.938 57 Q CB 2.274 31.070 28.738 0.097 0.000 1.312 57 Q HN 0.049 8.391 8.270 0.120 0.000 0.507 58 I N -2.041 118.474 120.570 -0.092 0.000 2.328 58 I HA 0.165 4.146 4.170 -0.315 0.000 0.287 58 I C -0.380 175.664 176.117 -0.122 0.000 1.012 58 I CA -1.244 59.903 61.300 -0.256 0.000 1.195 58 I CB -0.057 37.720 38.000 -0.371 0.000 1.350 58 I HN 0.247 8.446 8.210 -0.019 0.000 0.464 59 V N 4.509 124.371 119.914 -0.086 0.000 2.221 59 V HA 0.284 4.570 4.120 -0.070 -0.208 0.258 59 V C -1.068 174.993 176.094 -0.056 0.000 1.179 59 V CA -1.383 60.883 62.300 -0.055 0.000 1.022 59 V CB -0.616 31.209 31.823 0.003 0.000 1.228 59 V HN 0.310 8.453 8.190 -0.079 0.000 0.487 60 K N 6.151 126.511 120.400 -0.068 0.000 2.527 60 K HA 0.473 4.965 4.320 -0.031 -0.191 0.240 60 K C -0.087 176.484 176.600 -0.048 0.000 0.989 60 K CA -1.673 54.587 56.287 -0.044 0.000 0.985 60 K CB 0.573 33.050 32.500 -0.038 0.000 1.221 60 K HN -0.644 7.696 8.250 -0.072 -0.133 0.458 61 c N 3.906 122.432 118.600 -0.123 0.000 2.705 61 c HA 0.202 4.721 4.570 -0.210 -0.076 0.382 61 c C -0.092 174.026 174.090 0.047 0.000 1.322 61 c CA -3.042 53.145 56.329 -0.237 0.000 2.290 61 c CB -1.786 40.199 42.510 -0.876 0.000 2.650 61 c HN 0.040 8.180 8.230 -0.150 0.000 0.695 62 P HA -0.174 4.439 4.420 0.322 0.000 0.200 62 P C -1.287 176.434 177.300 0.702 0.000 1.186 62 P CA 1.304 64.621 63.100 0.361 0.000 0.896 62 P CB 0.646 32.530 31.700 0.306 0.000 0.729 63 H N -5.764 113.697 119.070 0.653 0.000 3.129 63 H HA 0.208 5.259 4.556 0.826 0.000 0.342 63 H C -2.024 173.477 175.328 0.288 0.000 1.092 63 H CA -1.210 55.242 56.048 0.674 0.000 1.310 63 H CB 3.103 33.155 29.762 0.484 0.000 1.932 63 H HN -0.270 8.452 8.280 0.736 0.000 0.507 64 P HA 0.082 3.884 4.420 -1.031 0.000 0.237 64 P C -1.041 176.246 177.300 -0.023 0.000 1.788 64 P CA -0.327 62.161 63.100 -1.019 0.000 1.061 64 P CB -1.541 28.932 31.700 -2.045 0.000 1.967 65 T N -0.126 114.499 114.554 0.119 0.000 2.852 65 T HA 0.162 4.619 4.350 0.179 0.000 0.281 65 T C -0.844 173.912 174.700 0.093 0.000 0.993 65 T CA -1.735 60.462 62.100 0.162 0.000 0.933 65 T CB 2.320 71.279 68.868 0.151 0.000 1.187 65 T HN 0.038 8.312 8.240 0.135 0.047 0.559 66 I N -4.404 116.209 120.570 0.072 0.000 2.600 66 I HA 0.069 4.210 4.170 -0.048 0.000 0.309 66 I C -1.721 174.412 176.117 0.028 0.000 1.966 66 I CA -0.353 60.941 61.300 -0.010 0.000 0.925 66 I CB 2.619 40.548 38.000 -0.118 0.000 1.481 66 I HN -0.344 7.920 8.210 0.090 0.000 0.652 67 S N 5.345 121.050 115.700 0.009 0.000 3.806 67 S HA -0.149 4.331 4.470 0.017 0.000 0.218 67 S C 0.227 174.848 174.600 0.036 0.000 1.146 67 S CA 1.873 60.087 58.200 0.024 0.000 1.030 67 S CB -1.619 61.598 63.200 0.029 0.000 1.617 67 S HN 0.676 8.976 8.310 -0.018 0.000 0.487 68 N N -0.323 118.400 118.700 0.038 0.000 2.951 68 N HA -0.325 4.412 4.740 -0.005 0.000 0.213 68 N C 0.196 175.819 175.510 0.187 0.000 0.877 68 N CA 2.290 55.361 53.050 0.036 0.000 1.042 68 N CB -0.502 37.946 38.487 -0.064 0.000 1.005 68 N HN 0.420 8.784 8.380 0.035 0.037 0.604 69 G N -1.209 107.702 108.800 0.184 0.000 3.474 69 G HA2 -0.066 4.247 3.960 0.237 0.000 0.269 69 G HA3 -0.066 3.979 3.960 0.141 0.000 0.269 69 G C -0.695 174.398 174.900 0.322 0.000 1.339 69 G CA -0.852 44.382 45.100 0.223 0.000 1.258 69 G HN 0.257 8.497 8.290 0.116 0.120 0.560 70 Y N -2.465 117.901 120.300 0.110 0.000 2.131 70 Y HA -0.325 4.355 4.550 0.216 0.000 0.372 70 Y C -1.205 174.690 175.900 -0.009 0.000 1.225 70 Y CA -0.321 57.836 58.100 0.095 0.000 1.622 70 Y CB -0.140 38.262 38.460 -0.097 0.000 1.359 70 Y HN -1.084 7.470 8.280 0.655 0.119 0.765 71 L N -6.563 114.277 121.223 -0.638 0.000 2.313 71 L HA 0.601 4.604 4.340 -0.911 -0.209 0.268 71 L C -0.357 176.103 176.870 -0.684 0.000 1.010 71 L CA -2.158 52.135 54.840 -0.911 0.000 0.814 71 L CB 2.490 43.850 42.059 -1.164 0.000 1.304 71 L HN -0.118 7.931 8.230 -0.301 0.000 0.441 72 S N -0.428 114.971 115.700 -0.502 0.000 3.101 72 S HA 0.086 4.493 4.470 -0.105 0.000 0.252 72 S C -0.403 174.114 174.600 -0.139 0.000 0.920 72 S CA 0.206 58.267 58.200 -0.231 0.000 1.158 72 S CB 0.574 63.632 63.200 -0.236 0.000 1.125 72 S HN 0.188 8.200 8.310 -0.497 0.000 0.608 73 S N 2.524 118.128 115.700 -0.160 0.000 2.620 73 S HA 0.155 4.582 4.470 -0.071 0.000 0.234 73 S C -0.350 174.228 174.600 -0.037 0.000 1.064 73 S CA 0.530 58.674 58.200 -0.094 0.000 0.920 73 S CB 1.678 64.804 63.200 -0.124 0.000 0.826 73 S HN 0.023 8.189 8.310 -0.240 0.000 0.557 74 G N 1.220 110.002 108.800 -0.029 0.000 3.025 74 G HA2 0.135 4.129 3.960 0.057 0.000 0.305 74 G HA3 0.135 4.114 3.960 0.032 0.000 0.305 74 G C -2.282 172.695 174.900 0.127 0.000 1.568 74 G CA 0.073 45.199 45.100 0.044 0.000 0.916 74 G HN -0.159 8.075 8.290 -0.093 0.000 0.502 75 F N 3.049 123.006 119.950 0.012 0.000 2.499 75 F HA 0.311 4.982 4.527 0.240 0.000 0.333 75 F C -1.905 173.985 175.800 0.149 0.000 1.138 75 F CA -1.132 56.944 58.000 0.126 0.000 0.945 75 F CB 2.334 41.337 39.000 0.005 0.000 1.181 75 F HN -0.459 7.995 8.300 0.256 0.000 0.435 76 K N 6.414 126.461 120.400 -0.588 0.000 2.203 76 K HA 0.237 4.256 4.320 -0.501 0.000 0.251 76 K C 0.583 176.388 176.600 -1.325 0.000 0.944 76 K CA -2.123 53.702 56.287 -0.769 0.000 0.829 76 K CB 2.842 35.069 32.500 -0.455 0.000 1.125 76 K HN 0.156 8.334 8.250 -0.121 0.000 0.430 77 R N 1.455 121.493 120.500 -0.769 0.000 2.204 77 R HA -0.297 3.884 4.340 -0.266 0.000 0.253 77 R C -1.101 174.766 176.300 -0.723 0.000 1.172 77 R CA 2.537 58.344 56.100 -0.489 0.000 0.994 77 R CB 0.235 30.431 30.300 -0.173 0.000 0.874 77 R HN 0.399 8.386 8.270 -0.471 0.000 0.462 78 S N -3.732 111.376 115.700 -0.987 0.000 2.546 78 S HA 0.148 4.148 4.470 -0.782 0.000 0.274 78 S C -1.952 172.040 174.600 -1.012 0.000 1.121 78 S CA -0.918 56.754 58.200 -0.880 0.000 0.887 78 S CB 1.971 64.965 63.200 -0.343 0.000 1.094 78 S HN -0.648 7.096 8.310 -0.869 0.045 0.474 79 Y N -2.541 117.700 120.300 -0.100 0.000 2.715 79 Y HA 0.570 5.074 4.550 -0.077 0.000 0.331 79 Y C -2.013 173.811 175.900 -0.127 0.000 1.197 79 Y CA -2.240 55.807 58.100 -0.088 0.000 1.079 79 Y CB 2.480 40.938 38.460 -0.003 0.000 1.298 79 Y HN -0.159 8.113 8.280 -0.013 0.000 0.477 80 S N -1.423 114.314 115.700 0.062 0.000 2.579 80 S HA 0.126 4.710 4.470 -0.039 -0.137 0.290 80 S C -1.156 173.468 174.600 0.040 0.000 1.123 80 S CA -0.111 58.092 58.200 0.005 0.000 0.894 80 S CB 2.876 66.085 63.200 0.015 0.000 1.095 80 S HN 0.504 9.302 8.310 0.084 -0.437 0.450 81 Y N 6.505 126.733 120.300 -0.120 0.000 2.617 81 Y HA -0.601 3.989 4.550 -0.105 -0.103 0.129 81 Y C -1.478 174.390 175.900 -0.054 0.000 1.728 81 Y CA 2.128 60.176 58.100 -0.086 0.000 1.326 81 Y CB -1.275 37.157 38.460 -0.048 0.000 1.961 81 Y HN -0.056 8.262 8.280 0.063 0.000 0.273 82 N N 3.777 122.381 118.700 -0.161 0.000 1.450 82 N HA -0.316 4.335 4.740 -0.149 0.000 0.209 82 N C -1.636 173.843 175.510 -0.051 0.000 0.901 82 N CA 0.618 53.537 53.050 -0.218 0.000 1.212 82 N CB -0.393 37.834 38.487 -0.434 0.000 1.648 82 N HN 0.570 8.873 8.380 0.031 0.096 0.418 83 D N -1.582 118.809 120.400 -0.014 0.000 2.927 83 D HA -0.365 4.326 4.640 0.085 0.000 0.236 83 D C -1.207 175.226 176.300 0.223 0.000 1.163 83 D CA 0.863 54.933 54.000 0.117 0.000 0.801 83 D CB -1.395 39.521 40.800 0.193 0.000 0.975 83 D HN 0.351 8.676 8.370 -0.074 0.000 0.413 84 N N -3.516 115.264 118.700 0.133 0.000 2.427 84 N HA -0.071 4.913 4.740 0.242 -0.098 0.269 84 N C -0.151 175.391 175.510 0.053 0.000 1.235 84 N CA -0.159 52.978 53.050 0.144 0.000 0.934 84 N CB 0.394 38.923 38.487 0.070 0.000 1.121 84 N HN -0.199 8.221 8.380 0.067 0.000 0.480 85 V N -1.637 118.259 119.914 -0.030 0.000 2.385 85 V HA 0.193 4.156 4.120 -0.261 0.000 0.269 85 V C -0.713 175.076 176.094 -0.508 0.000 1.043 85 V CA -1.766 60.306 62.300 -0.381 0.000 0.906 85 V CB 0.961 32.282 31.823 -0.837 0.000 0.995 85 V HN -0.042 8.140 8.190 0.129 0.086 0.467 86 D N 7.504 127.667 120.400 -0.394 0.000 2.351 86 D HA 0.089 4.774 4.640 -0.135 -0.126 0.251 86 D C -1.027 174.948 176.300 -0.541 0.000 1.137 86 D CA 0.637 54.456 54.000 -0.301 0.000 0.879 86 D CB 1.503 42.196 40.800 -0.179 0.000 1.181 86 D HN 0.214 8.402 8.370 -0.304 0.000 0.448 87 F N 4.164 123.995 119.950 -0.197 0.000 2.404 87 F HA 0.053 4.409 4.527 -0.357 -0.043 0.358 87 F C 0.276 175.902 175.800 -0.290 0.000 1.120 87 F CA -0.109 57.731 58.000 -0.266 0.000 1.144 87 F CB 1.058 39.952 39.000 -0.177 0.000 1.133 87 F HN 0.665 8.900 8.300 0.139 0.148 0.495 88 K N 6.046 126.195 120.400 -0.418 0.000 2.183 88 K HA 0.091 4.295 4.320 -0.193 0.000 0.272 88 K C -0.968 175.531 176.600 -0.168 0.000 1.113 88 K CA -1.494 54.573 56.287 -0.367 0.000 0.949 88 K CB -0.281 31.812 32.500 -0.678 0.000 1.365 88 K HN 0.832 8.537 8.250 -0.745 0.098 0.420 89 c N 5.747 124.353 118.600 0.010 0.000 2.409 89 c HA -0.275 4.381 4.570 0.143 0.000 0.398 89 c C -0.030 174.161 174.090 0.168 0.000 1.507 89 c CA 1.218 57.620 56.329 0.122 0.000 1.460 89 c CB -1.213 41.382 42.510 0.142 0.000 2.472 89 c HN 0.478 8.714 8.230 0.010 0.000 0.614 90 K N 9.436 129.959 120.400 0.206 0.000 2.472 90 K HA -0.154 4.301 4.320 0.225 0.000 0.280 90 K C -0.559 176.123 176.600 0.137 0.000 1.028 90 K CA 1.492 57.873 56.287 0.156 0.000 1.045 90 K CB -0.088 32.441 32.500 0.048 0.000 0.902 90 K HN -0.161 8.116 8.250 0.214 0.100 0.478 91 Y N -0.209 120.101 120.300 0.018 0.000 2.513 91 Y HA -0.340 4.249 4.550 0.064 0.000 0.386 91 Y C 1.141 177.161 175.900 0.200 0.000 1.687 91 Y CA 1.141 59.281 58.100 0.067 0.000 1.426 91 Y CB 0.001 38.446 38.460 -0.025 0.000 2.055 91 Y HN -0.201 8.034 8.280 -0.074 0.000 0.260 92 G N -0.936 108.170 108.800 0.511 0.000 3.263 92 G HA2 -0.109 3.987 3.960 0.227 0.000 0.246 92 G HA3 -0.109 4.006 3.960 0.257 0.000 0.246 92 G C -1.833 173.286 174.900 0.366 0.000 0.982 92 G CA 0.411 45.710 45.100 0.331 0.000 1.897 92 G HN 0.141 8.814 8.290 0.639 0.000 0.624 93 Y N 0.053 120.419 120.300 0.110 0.000 2.496 93 Y HA 0.363 5.040 4.550 0.057 -0.093 0.331 93 Y C -0.369 175.562 175.900 0.052 0.000 1.140 93 Y CA -1.282 56.863 58.100 0.074 0.000 1.166 93 Y CB 3.339 41.853 38.460 0.091 0.000 1.249 93 Y HN -0.093 8.396 8.280 0.503 0.094 0.479 94 K N 0.542 121.006 120.400 0.108 0.000 2.130 94 K HA 0.236 4.598 4.320 0.070 0.000 0.268 94 K C -1.102 175.544 176.600 0.078 0.000 0.983 94 K CA -1.067 55.260 56.287 0.067 0.000 0.893 94 K CB 1.979 34.484 32.500 0.009 0.000 1.066 94 K HN 0.869 8.984 8.250 0.023 0.149 0.450 95 L N 4.714 125.972 121.223 0.057 0.000 2.356 95 L HA 0.060 4.467 4.340 0.042 -0.042 0.282 95 L C -0.580 176.291 176.870 0.002 0.000 1.132 95 L CA -0.637 54.222 54.840 0.031 0.000 0.923 95 L CB -0.532 41.543 42.059 0.027 0.000 1.278 95 L HN 0.508 8.769 8.230 0.051 0.000 0.436 96 S N 3.151 118.851 115.700 -0.001 0.000 2.465 96 S HA -0.146 4.319 4.470 -0.008 0.000 0.307 96 S C 0.131 174.710 174.600 -0.034 0.000 1.187 96 S CA 0.803 58.995 58.200 -0.012 0.000 1.141 96 S CB -0.114 63.083 63.200 -0.006 0.000 1.108 96 S HN 0.871 9.070 8.310 0.015 0.120 0.525 97 G N 7.260 116.040 108.800 -0.033 0.000 1.701 97 G HA2 -0.131 3.810 3.960 -0.031 0.000 0.057 97 G HA3 -0.131 3.785 3.960 -0.073 0.000 0.057 97 G C -1.921 172.956 174.900 -0.038 0.000 1.314 97 G CA -0.102 44.971 45.100 -0.046 0.000 1.162 97 G HN -0.241 8.037 8.290 -0.020 0.000 0.358 98 S N 1.667 117.327 115.700 -0.065 0.000 2.689 98 S HA 0.321 4.795 4.470 0.007 0.000 0.274 98 S C -0.853 173.751 174.600 0.006 0.000 1.176 98 S CA -0.624 57.566 58.200 -0.017 0.000 1.014 98 S CB 2.632 65.832 63.200 -0.000 0.000 1.071 98 S HN 0.004 8.240 8.310 -0.125 0.000 0.478 99 S N 1.501 117.237 115.700 0.061 0.000 2.720 99 S HA -0.092 4.486 4.470 0.180 0.000 0.222 99 S C -0.824 173.909 174.600 0.220 0.000 0.958 99 S CA 1.122 59.406 58.200 0.140 0.000 0.943 99 S CB 0.171 63.415 63.200 0.074 0.000 0.779 99 S HN 0.211 8.547 8.310 0.044 0.000 0.526 100 S N -1.793 114.040 115.700 0.222 0.000 2.511 100 S HA 0.278 4.988 4.470 0.163 -0.143 0.233 100 S C -1.891 172.843 174.600 0.222 0.000 1.104 100 S CA -0.838 57.474 58.200 0.188 0.000 1.129 100 S CB 1.016 64.268 63.200 0.087 0.000 1.159 100 S HN -0.670 7.634 8.310 0.168 0.106 0.451 101 S N 6.181 122.085 115.700 0.341 0.000 2.776 101 S HA 0.448 5.169 4.470 0.266 -0.091 0.306 101 S C -1.426 173.412 174.600 0.396 0.000 1.114 101 S CA -0.933 57.486 58.200 0.366 0.000 0.973 101 S CB 2.208 65.713 63.200 0.509 0.000 1.250 101 S HN 0.307 8.864 8.310 0.411 0.000 0.549 102 T N 0.562 115.427 114.554 0.518 0.000 3.012 102 T HA 0.219 5.146 4.350 0.644 -0.190 0.330 102 T C -1.378 173.378 174.700 0.095 0.000 1.321 102 T CA -0.106 62.266 62.100 0.454 0.000 1.067 102 T CB 2.961 71.945 68.868 0.194 0.000 1.235 102 T HN 0.216 8.652 8.240 0.489 0.098 0.479 103 c N 7.815 126.146 118.600 -0.448 0.000 2.669 103 c HA 0.243 3.981 4.570 -1.788 -0.241 0.380 103 c C 0.421 174.308 174.090 -0.340 0.000 1.145 103 c CA -1.107 54.595 56.329 -1.045 0.000 1.349 103 c CB -2.276 39.729 42.510 -0.841 0.000 1.941 103 c HN 0.501 8.718 8.230 -0.022 0.000 0.559 104 S N 9.629 125.196 115.700 -0.222 0.000 2.612 104 S HA 0.010 4.573 4.470 0.155 0.000 0.253 104 S C -0.972 173.636 174.600 0.013 0.000 1.346 104 S CA -0.478 57.725 58.200 0.005 0.000 0.976 104 S CB -0.450 62.740 63.200 -0.015 0.000 0.949 104 S HN -0.065 8.055 8.310 -0.297 0.012 0.584 105 P HA 0.047 4.426 4.420 -0.069 0.000 0.255 105 P C -0.913 176.326 177.300 -0.102 0.000 1.301 105 P CA 0.195 63.217 63.100 -0.129 0.000 0.817 105 P CB -0.046 31.404 31.700 -0.418 0.000 1.259 106 G N -2.228 106.524 108.800 -0.080 0.000 3.651 106 G HA2 0.063 3.989 3.960 -0.057 0.000 0.279 106 G HA3 0.063 3.993 3.960 -0.051 0.000 0.279 106 G C -1.267 173.590 174.900 -0.072 0.000 1.024 106 G CA -0.620 44.442 45.100 -0.064 0.000 0.813 106 G HN 0.046 8.183 8.290 -0.077 0.106 0.518 107 N N -0.710 117.927 118.700 -0.105 0.000 2.688 107 N HA -0.397 4.322 4.740 -0.153 -0.070 0.261 107 N C -1.596 173.820 175.510 -0.156 0.000 1.116 107 N CA 0.966 53.941 53.050 -0.124 0.000 0.689 107 N CB -1.939 36.511 38.487 -0.062 0.000 0.882 107 N HN -0.475 7.769 8.380 -0.108 0.070 0.554 108 T N -5.374 109.006 114.554 -0.291 0.000 2.658 108 T HA 0.265 4.503 4.350 -0.186 0.000 0.306 108 T C -2.321 172.073 174.700 -0.511 0.000 1.544 108 T CA -1.039 60.902 62.100 -0.266 0.000 0.991 108 T CB 1.919 70.740 68.868 -0.079 0.000 1.774 108 T HN -0.749 7.268 8.240 -0.371 0.000 0.479 109 W N 0.803 122.117 121.300 0.023 0.000 2.413 109 W HA 0.259 5.085 4.660 0.017 -0.155 0.308 109 W C -1.621 174.919 176.519 0.035 0.000 0.997 109 W CA -1.563 55.800 57.345 0.030 0.000 1.447 109 W CB 1.540 31.032 29.460 0.052 0.000 1.263 109 W HN 0.069 8.340 8.180 0.151 0.000 0.416 110 K N 1.892 122.438 120.400 0.243 0.000 2.156 110 K HA 0.518 4.996 4.320 0.140 -0.074 0.254 110 K C -2.068 174.641 176.600 0.182 0.000 0.950 110 K CA -2.892 53.492 56.287 0.162 0.000 0.849 110 K CB 1.650 34.205 32.500 0.092 0.000 1.100 110 K HN -0.268 8.090 8.250 0.180 0.000 0.434 111 P HA 0.021 4.487 4.420 0.077 0.000 0.275 111 P C -1.200 176.145 177.300 0.074 0.000 1.266 111 P CA -0.997 62.154 63.100 0.084 0.000 0.793 111 P CB 0.539 32.272 31.700 0.056 0.000 1.074 112 E N -2.038 118.187 120.200 0.040 0.000 2.829 112 E HA -0.388 3.987 4.350 0.042 0.000 0.264 112 E C 0.572 177.133 176.600 -0.065 0.000 0.922 112 E CA 1.536 57.943 56.400 0.012 0.000 0.960 112 E CB -0.121 29.577 29.700 -0.003 0.000 0.918 112 E HN 0.031 8.413 8.360 0.037 0.000 0.497 113 L N 4.317 125.472 121.223 -0.113 0.000 2.558 113 L HA -0.158 3.792 4.340 -0.650 0.000 0.301 113 L C -0.635 175.993 176.870 -0.402 0.000 1.267 113 L CA 0.324 54.915 54.840 -0.415 0.000 0.854 113 L CB -0.662 41.191 42.059 -0.344 0.000 1.103 113 L HN 0.249 8.464 8.230 -0.025 0.000 0.522 114 P HA 0.153 4.596 4.420 -0.209 -0.149 0.279 114 P C -1.957 175.207 177.300 -0.227 0.000 1.276 114 P CA -1.050 61.847 63.100 -0.339 0.000 0.801 114 P CB 1.234 32.740 31.700 -0.323 0.000 1.127 115 K N -1.723 118.617 120.400 -0.101 0.000 2.559 115 K HA 0.229 4.524 4.320 -0.043 0.000 0.249 115 K C -1.010 175.612 176.600 0.036 0.000 0.958 115 K CA -1.315 54.952 56.287 -0.033 0.000 0.901 115 K CB 2.417 34.904 32.500 -0.021 0.000 1.124 115 K HN 0.167 8.253 8.250 -0.077 0.118 0.437 116 c N 8.867 127.517 118.600 0.083 0.000 2.667 116 c HA 0.147 4.898 4.570 0.185 -0.070 0.392 116 c C -0.270 174.012 174.090 0.320 0.000 1.332 116 c CA 0.496 56.943 56.329 0.197 0.000 1.594 116 c CB -2.607 40.007 42.510 0.173 0.000 2.345 116 c HN 0.750 9.014 8.230 0.057 0.000 0.594 117 V N 6.831 126.888 119.914 0.238 0.000 3.240 117 V HA 0.606 4.835 4.120 0.181 0.000 0.306 117 V C -1.210 174.732 176.094 -0.254 0.000 1.227 117 V CA -3.645 58.713 62.300 0.096 0.000 1.047 117 V CB 1.675 33.506 31.823 0.013 0.000 1.203 117 V HN 1.017 9.210 8.190 0.167 0.097 0.471 118 R N 0.000 120.258 120.500 -0.403 0.000 2.786 118 R HA 0.000 3.824 4.340 -0.860 0.000 0.208 118 R CA 0.000 55.748 56.100 -0.586 0.000 0.921 118 R CB 0.000 29.947 30.300 -0.588 0.000 0.687 118 R HN 0.000 8.131 8.270 -0.231 0.000 0.535