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 2kb5_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPPQFTRAQW FAIQHISLNP PRcTIAMRAI NNYRWRcKNQ NTFLRTTFAN DATA SEQUENCE VVNVcGNQSI RcPHNRTLNN cHRSRFRVPL LHcDLINPGA QNISNcRYAD DATA SEQUENCE RPGRRFYVVA cDNRDPRDSP RYPVVPVHLD TTI 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 R HA 0.000 4.393 4.340 0.088 0.000 0.208 1 R C 0.000 176.219 176.300 -0.135 0.000 0.893 1 R CA 0.000 56.139 56.100 0.064 0.000 0.921 1 R CB 0.000 30.369 30.300 0.115 0.000 0.687 2 P HA 0.305 4.606 4.420 -0.197 0.000 0.273 2 P C -1.807 175.279 177.300 -0.357 0.000 1.250 2 P CA -1.259 61.614 63.100 -0.379 0.000 0.793 2 P CB 0.225 31.547 31.700 -0.630 0.000 1.011 3 P HA -0.049 4.268 4.420 -0.172 0.000 0.239 3 P C -0.329 176.772 177.300 -0.330 0.000 1.184 3 P CA 1.293 64.249 63.100 -0.241 0.000 0.760 3 P CB 0.504 32.098 31.700 -0.176 0.000 0.884 4 Q N -3.516 115.931 119.800 -0.588 0.000 2.423 4 Q HA -0.003 4.065 4.340 -0.454 0.000 0.231 4 Q C -0.493 175.088 176.000 -0.699 0.000 0.894 4 Q CA 0.196 55.544 55.803 -0.757 0.000 0.938 4 Q CB 1.228 29.253 28.738 -1.189 0.000 1.079 4 Q HN -0.067 7.674 8.270 -0.709 0.104 0.552 5 F N -2.951 116.808 119.950 -0.318 0.000 2.508 5 F HA 0.244 4.711 4.527 -0.100 0.000 0.325 5 F C 0.518 176.246 175.800 -0.120 0.000 1.090 5 F CA -2.306 55.568 58.000 -0.210 0.000 0.945 5 F CB 1.661 40.505 39.000 -0.260 0.000 1.156 5 F HN -1.010 6.743 8.300 -0.912 0.000 0.463 6 T N -1.333 113.329 114.554 0.180 0.000 2.681 6 T HA 0.019 4.412 4.350 0.071 0.000 0.333 6 T C 1.102 175.927 174.700 0.209 0.000 1.049 6 T CA -1.087 61.091 62.100 0.130 0.000 1.002 6 T CB 1.513 70.442 68.868 0.101 0.000 1.161 6 T HN 0.272 8.639 8.240 0.211 0.000 0.519 7 R N -0.716 119.883 120.500 0.166 0.000 2.119 7 R HA -0.289 4.193 4.340 0.236 0.000 0.222 7 R C 1.314 177.755 176.300 0.235 0.000 1.088 7 R CA 4.113 60.330 56.100 0.194 0.000 0.984 7 R CB -0.409 29.965 30.300 0.124 0.000 0.884 7 R HN 0.453 8.795 8.270 0.120 0.000 0.447 8 A N -2.368 120.570 122.820 0.196 0.000 1.859 8 A HA 0.352 5.025 4.320 0.262 -0.196 0.212 8 A C 1.693 179.382 177.584 0.174 0.000 1.238 8 A CA 2.109 54.291 52.037 0.243 0.000 0.613 8 A CB -0.151 19.009 19.000 0.266 0.000 0.904 8 A HN -0.082 8.162 8.150 0.157 0.000 0.457 9 Q N -0.645 119.123 119.800 -0.054 0.000 2.268 9 Q HA -0.325 3.597 4.340 -0.697 0.000 0.210 9 Q C 2.086 178.100 176.000 0.024 0.000 0.988 9 Q CA 2.785 58.449 55.803 -0.232 0.000 0.883 9 Q CB -0.630 28.038 28.738 -0.115 0.000 0.911 9 Q HN -0.037 8.228 8.270 -0.008 0.000 0.430 10 W N -1.458 119.823 121.300 -0.032 0.000 2.576 10 W HA -0.183 4.366 4.660 -0.185 0.000 0.270 10 W C 0.722 177.227 176.519 -0.024 0.000 1.255 10 W CA 0.350 57.672 57.345 -0.038 0.000 1.314 10 W CB 0.672 30.186 29.460 0.091 0.000 1.101 10 W HN -0.670 7.682 8.180 0.351 0.039 0.595 11 F N 1.678 121.595 119.950 -0.055 0.000 2.075 11 F HA -0.462 3.971 4.527 -0.157 0.000 0.297 11 F C 0.840 176.569 175.800 -0.117 0.000 1.113 11 F CA 3.449 61.408 58.000 -0.068 0.000 1.218 11 F CB -0.108 38.942 39.000 0.083 0.000 0.984 11 F HN 0.046 8.431 8.300 0.373 0.139 0.472 12 A N -1.487 121.327 122.820 -0.010 0.000 2.019 12 A HA -0.316 3.720 4.320 -0.473 0.000 0.219 12 A C 2.027 179.383 177.584 -0.380 0.000 1.164 12 A CA 2.724 54.661 52.037 -0.167 0.000 0.644 12 A CB -0.803 18.401 19.000 0.340 0.000 0.805 12 A HN -0.195 8.216 8.150 0.435 0.000 0.449 13 I N -3.422 116.885 120.570 -0.438 0.000 2.194 13 I HA -0.380 3.590 4.170 -0.333 0.000 0.246 13 I C 0.756 176.514 176.117 -0.600 0.000 1.093 13 I CA 3.434 64.427 61.300 -0.511 0.000 1.355 13 I CB -0.444 37.127 38.000 -0.715 0.000 1.046 13 I HN -0.701 7.161 8.210 -0.368 0.128 0.413 14 Q N -5.618 113.620 119.800 -0.937 0.000 2.396 14 Q HA -0.131 3.778 4.340 -0.718 0.000 0.220 14 Q C 0.779 175.520 176.000 -2.099 0.000 0.900 14 Q CA 0.860 55.912 55.803 -1.252 0.000 0.925 14 Q CB 1.468 29.538 28.738 -1.114 0.000 1.065 14 Q HN -0.793 6.860 8.270 -1.017 0.006 0.535 15 H N -1.961 116.297 119.070 -1.354 0.000 2.553 15 H HA 0.273 4.289 4.556 -1.220 -0.192 0.265 15 H C -0.684 174.156 175.328 -0.812 0.000 0.964 15 H CA 1.587 56.888 56.048 -1.246 0.000 1.156 15 H CB 1.649 30.376 29.762 -1.725 0.000 1.411 15 H HN 0.021 7.412 8.280 -1.204 0.167 0.558 16 I N -1.448 118.809 120.570 -0.522 0.000 2.607 16 I HA 0.164 4.475 4.170 -0.163 -0.240 0.290 16 I C -2.375 173.701 176.117 -0.068 0.000 1.129 16 I CA -0.891 60.280 61.300 -0.214 0.000 1.042 16 I CB 3.525 41.446 38.000 -0.133 0.000 1.242 16 I HN 0.085 7.771 8.210 -0.640 0.140 0.421 17 S N 4.647 120.365 115.700 0.029 0.000 2.428 17 S HA 0.117 4.594 4.470 0.011 0.000 0.269 17 S C -0.610 174.004 174.600 0.024 0.000 1.026 17 S CA -0.630 57.600 58.200 0.050 0.000 1.019 17 S CB 0.823 64.107 63.200 0.140 0.000 1.191 17 S HN 0.158 8.365 8.310 0.020 0.116 0.429 18 L N 3.302 124.528 121.223 0.005 0.000 2.010 18 L HA -0.305 4.041 4.340 0.010 0.000 0.219 18 L C -0.063 176.804 176.870 -0.005 0.000 1.077 18 L CA 2.607 57.450 54.840 0.004 0.000 0.773 18 L CB -0.300 41.760 42.059 0.001 0.000 0.892 18 L HN 0.090 8.321 8.230 0.001 0.000 0.436 19 N N -3.189 115.499 118.700 -0.019 0.000 2.800 19 N HA 0.302 5.023 4.740 -0.031 0.000 0.240 19 N C -2.268 173.200 175.510 -0.071 0.000 1.096 19 N CA -1.676 51.352 53.050 -0.037 0.000 0.877 19 N CB 1.367 39.834 38.487 -0.034 0.000 1.138 19 N HN -0.229 8.139 8.380 -0.019 0.000 0.509 20 P HA 0.305 4.572 4.420 -0.255 0.000 0.269 20 P C -1.880 175.296 177.300 -0.206 0.000 1.263 20 P CA -1.016 61.965 63.100 -0.198 0.000 0.813 20 P CB -0.439 31.144 31.700 -0.195 0.000 0.868 21 P HA -0.021 4.322 4.420 -0.128 0.000 0.306 21 P C -0.699 176.482 177.300 -0.198 0.000 1.301 21 P CA -0.856 62.139 63.100 -0.175 0.000 0.744 21 P CB 0.811 32.417 31.700 -0.156 0.000 1.400 22 R N -1.421 118.990 120.500 -0.149 0.000 2.446 22 R HA -0.093 4.176 4.340 -0.117 0.000 0.325 22 R C 1.878 178.077 176.300 -0.168 0.000 0.997 22 R CA 0.079 56.102 56.100 -0.129 0.000 1.010 22 R CB -1.247 29.003 30.300 -0.083 0.000 0.946 22 R HN 0.276 8.473 8.270 -0.122 0.000 0.422 23 c N 3.278 121.771 118.600 -0.179 0.000 2.399 23 c HA -0.345 4.003 4.570 -0.370 0.000 0.282 23 c C 1.683 175.700 174.090 -0.121 0.000 1.227 23 c CA 2.865 59.074 56.329 -0.200 0.000 1.827 23 c CB -1.357 41.112 42.510 -0.069 0.000 2.068 23 c HN 0.865 9.002 8.230 -0.154 0.000 0.500 24 T N -1.049 113.475 114.554 -0.050 0.000 2.674 24 T HA -0.343 4.060 4.350 0.090 0.000 0.265 24 T C 0.530 175.202 174.700 -0.047 0.000 1.039 24 T CA 3.895 65.997 62.100 0.002 0.000 1.150 24 T CB -0.131 68.737 68.868 -0.000 0.000 0.864 24 T HN -0.127 8.018 8.240 -0.059 0.060 0.427 25 I N -1.898 118.621 120.570 -0.086 0.000 2.731 25 I HA -0.198 3.933 4.170 -0.065 0.000 0.260 25 I C 1.202 177.235 176.117 -0.140 0.000 1.138 25 I CA 1.686 62.932 61.300 -0.090 0.000 1.461 25 I CB 0.284 38.240 38.000 -0.074 0.000 1.128 25 I HN -0.288 7.784 8.210 -0.093 0.082 0.438 26 A N -0.113 122.579 122.820 -0.214 0.000 2.139 26 A HA -0.276 3.902 4.320 -0.236 0.000 0.221 26 A C 0.732 178.150 177.584 -0.277 0.000 1.159 26 A CA 2.654 54.506 52.037 -0.308 0.000 0.662 26 A CB -0.280 18.392 19.000 -0.546 0.000 0.796 26 A HN 0.387 8.300 8.150 -0.211 0.110 0.463 27 M N -7.027 112.404 119.600 -0.282 0.000 2.551 27 M HA 0.173 4.511 4.480 -0.237 0.000 0.252 27 M C 0.430 176.634 176.300 -0.159 0.000 1.219 27 M CA -0.173 54.946 55.300 -0.302 0.000 0.978 27 M CB -1.044 31.154 32.600 -0.669 0.000 1.533 27 M HN -0.705 7.361 8.290 -0.261 0.067 0.474 28 R N 1.403 121.844 120.500 -0.099 0.000 2.005 28 R HA -0.014 4.293 4.340 -0.055 0.000 0.213 28 R C 1.695 177.996 176.300 0.001 0.000 1.308 28 R CA 2.755 58.826 56.100 -0.049 0.000 1.022 28 R CB 0.300 30.576 30.300 -0.039 0.000 0.883 28 R HN 0.353 8.375 8.270 -0.111 0.182 0.470 29 A N -0.952 121.890 122.820 0.038 0.000 1.997 29 A HA -0.253 4.157 4.320 0.148 0.000 0.221 29 A C 1.640 179.409 177.584 0.308 0.000 1.172 29 A CA 2.742 54.869 52.037 0.149 0.000 0.645 29 A CB -0.884 18.194 19.000 0.130 0.000 0.813 29 A HN 0.218 8.372 8.150 0.006 0.000 0.454 30 I N -2.726 117.932 120.570 0.147 0.000 2.130 30 I HA -0.481 3.757 4.170 0.113 0.000 0.232 30 I C 1.921 178.210 176.117 0.287 0.000 1.064 30 I CA 2.599 63.987 61.300 0.147 0.000 1.338 30 I CB -0.205 37.731 38.000 -0.106 0.000 1.084 30 I HN -0.396 7.812 8.210 0.038 0.025 0.404 31 N N -0.163 118.511 118.700 -0.043 0.000 2.314 31 N HA -0.443 3.854 4.740 -0.738 0.000 0.191 31 N C 2.264 177.544 175.510 -0.382 0.000 1.007 31 N CA 3.215 56.050 53.050 -0.358 0.000 0.883 31 N CB -0.603 37.761 38.487 -0.204 0.000 0.969 31 N HN -0.257 8.088 8.380 -0.058 0.000 0.441 32 N N -0.838 117.814 118.700 -0.080 0.000 2.513 32 N HA -0.238 4.367 4.740 -0.226 0.000 0.187 32 N C 1.338 176.806 175.510 -0.071 0.000 1.056 32 N CA 1.979 54.976 53.050 -0.088 0.000 0.907 32 N CB -0.279 38.234 38.487 0.043 0.000 0.954 32 N HN -0.278 8.062 8.380 0.045 0.068 0.445 33 Y N -3.827 116.582 120.300 0.182 0.000 2.457 33 Y HA -0.030 4.491 4.550 -0.050 0.000 0.292 33 Y C -0.882 175.049 175.900 0.052 0.000 1.125 33 Y CA 1.138 59.319 58.100 0.135 0.000 1.254 33 Y CB 0.021 38.796 38.460 0.525 0.000 1.012 33 Y HN 0.150 8.302 8.280 0.115 0.197 0.555 34 R N -2.618 117.639 120.500 -0.404 0.000 2.987 34 R HA 0.147 4.527 4.340 0.066 0.000 0.248 34 R C -0.922 175.224 176.300 -0.257 0.000 1.264 34 R CA -1.219 54.785 56.100 -0.159 0.000 1.026 34 R CB 1.304 31.584 30.300 -0.034 0.000 1.286 34 R HN -0.305 7.300 8.270 -0.849 0.156 0.483 35 W N -3.026 118.253 121.300 -0.035 0.000 3.013 35 W HA 0.057 4.697 4.660 -0.034 0.000 0.280 35 W C -0.846 175.662 176.519 -0.019 0.000 1.249 35 W CA 0.441 57.772 57.345 -0.022 0.000 1.577 35 W CB 0.708 30.171 29.460 0.006 0.000 1.057 35 W HN 0.387 8.732 8.180 0.276 0.000 0.613 36 R N -3.083 117.527 120.500 0.184 0.000 2.606 36 R HA 0.070 4.501 4.340 0.153 0.000 0.249 36 R C -0.624 175.719 176.300 0.072 0.000 1.127 36 R CA -1.280 54.902 56.100 0.136 0.000 1.133 36 R CB 1.498 31.885 30.300 0.144 0.000 1.243 36 R HN -0.467 7.902 8.270 0.166 0.000 0.558 37 c N -1.300 117.362 118.600 0.103 0.000 2.399 37 c HA 0.577 5.486 4.570 0.116 -0.269 0.348 37 c C 0.139 174.340 174.090 0.185 0.000 1.183 37 c CA -1.320 55.094 56.329 0.141 0.000 2.023 37 c CB 2.356 44.955 42.510 0.148 0.000 2.361 37 c HN 0.215 8.509 8.230 0.107 0.000 0.521 38 K N 1.570 122.147 120.400 0.294 0.000 2.118 38 K HA 0.176 4.636 4.320 0.233 0.000 0.264 38 K C 0.954 177.705 176.600 0.252 0.000 1.000 38 K CA -1.062 55.399 56.287 0.290 0.000 0.929 38 K CB 1.389 34.066 32.500 0.295 0.000 1.021 38 K HN 0.304 8.885 8.250 0.395 -0.095 0.463 39 N N -0.241 118.568 118.700 0.181 0.000 2.373 39 N HA -0.151 4.607 4.740 0.030 0.000 0.181 39 N C -0.970 174.620 175.510 0.132 0.000 1.082 39 N CA 0.863 53.976 53.050 0.105 0.000 0.885 39 N CB 0.834 39.380 38.487 0.098 0.000 0.977 39 N HN 0.521 9.013 8.380 0.187 0.000 0.462 40 Q N -3.888 116.044 119.800 0.220 0.000 2.848 40 Q HA 0.072 4.653 4.340 0.237 -0.099 0.288 40 Q C -2.347 173.786 176.000 0.221 0.000 0.907 40 Q CA 0.033 55.973 55.803 0.229 0.000 0.792 40 Q CB 2.986 31.848 28.738 0.208 0.000 1.534 40 Q HN -0.616 7.749 8.270 0.244 0.051 0.419 41 N N 0.987 119.817 118.700 0.217 0.000 2.935 41 N HA 0.178 4.949 4.740 0.050 0.000 0.248 41 N C -2.607 173.029 175.510 0.210 0.000 1.276 41 N CA 0.835 53.951 53.050 0.109 0.000 0.906 41 N CB 4.232 42.729 38.487 0.017 0.000 1.564 41 N HN 0.626 9.152 8.380 0.244 0.000 0.500 42 T N 4.915 119.523 114.554 0.089 0.000 3.031 42 T HA 0.473 5.170 4.350 0.331 -0.148 0.305 42 T C -1.638 173.057 174.700 -0.007 0.000 0.985 42 T CA -0.094 62.116 62.100 0.183 0.000 1.008 42 T CB 1.750 70.717 68.868 0.164 0.000 1.005 42 T HN 0.129 8.326 8.240 -0.073 0.000 0.444 43 F N 6.137 126.040 119.950 -0.079 0.000 2.335 43 F HA 0.160 4.682 4.527 -0.189 -0.108 0.365 43 F C -0.492 175.253 175.800 -0.092 0.000 1.122 43 F CA -1.541 56.378 58.000 -0.135 0.000 1.151 43 F CB -0.446 38.459 39.000 -0.158 0.000 1.282 43 F HN 0.150 8.814 8.300 0.606 0.000 0.513 44 L N 3.626 124.841 121.223 -0.013 0.000 2.313 44 L HA 0.162 4.523 4.340 0.036 0.000 0.282 44 L C 0.401 177.263 176.870 -0.012 0.000 1.092 44 L CA -0.670 54.154 54.840 -0.025 0.000 0.831 44 L CB -0.240 41.719 42.059 -0.168 0.000 1.159 44 L HN 0.988 9.031 8.230 -0.128 0.111 0.442 45 R N 5.456 125.971 120.500 0.025 0.000 3.206 45 R HA -0.143 4.326 4.340 0.018 -0.119 0.209 45 R C -0.453 175.860 176.300 0.021 0.000 1.632 45 R CA 0.124 56.238 56.100 0.023 0.000 1.234 45 R CB -1.930 28.387 30.300 0.028 0.000 1.270 45 R HN 0.190 8.486 8.270 0.043 0.000 0.665 46 T N 1.356 115.911 114.554 0.000 0.000 2.786 46 T HA 0.101 4.464 4.350 0.023 0.000 0.316 46 T C -1.862 172.839 174.700 0.002 0.000 1.503 46 T CA -1.461 60.643 62.100 0.006 0.000 1.019 46 T CB 2.601 71.477 68.868 0.013 0.000 1.415 46 T HN 0.053 8.253 8.240 -0.014 0.032 0.496 47 T N 2.532 117.098 114.554 0.019 0.000 2.882 47 T HA 0.224 4.608 4.350 0.057 0.000 0.287 47 T C 0.916 175.647 174.700 0.053 0.000 1.014 47 T CA -0.775 61.353 62.100 0.046 0.000 1.049 47 T CB 0.865 69.764 68.868 0.051 0.000 1.001 47 T HN -0.047 8.206 8.240 0.021 0.000 0.525 48 F N 3.683 123.577 119.950 -0.093 0.000 2.161 48 F HA -0.430 4.023 4.527 -0.123 0.000 0.300 48 F C 1.029 176.684 175.800 -0.242 0.000 1.089 48 F CA 4.304 62.212 58.000 -0.152 0.000 1.282 48 F CB 0.258 39.162 39.000 -0.160 0.000 1.010 48 F HN 0.514 8.949 8.300 0.225 0.000 0.485 49 A N -1.421 121.338 122.820 -0.103 0.000 1.908 49 A HA -0.495 3.561 4.320 -0.440 0.000 0.218 49 A C 1.410 178.916 177.584 -0.128 0.000 1.181 49 A CA 3.426 55.364 52.037 -0.164 0.000 0.627 49 A CB -1.018 18.024 19.000 0.070 0.000 0.818 49 A HN 0.447 8.611 8.150 0.044 0.012 0.445 50 N N -2.914 115.747 118.700 -0.065 0.000 2.364 50 N HA -0.240 4.493 4.740 -0.012 0.000 0.183 50 N C 1.436 176.938 175.510 -0.013 0.000 1.022 50 N CA 2.902 55.940 53.050 -0.020 0.000 0.883 50 N CB -0.231 38.270 38.487 0.024 0.000 0.965 50 N HN -0.462 7.815 8.380 -0.037 0.081 0.438 51 V N -0.171 119.652 119.914 -0.152 0.000 2.500 51 V HA -0.178 3.991 4.120 0.081 0.000 0.243 51 V C 2.672 178.601 176.094 -0.275 0.000 1.039 51 V CA 2.880 65.068 62.300 -0.186 0.000 1.053 51 V CB 0.340 31.917 31.823 -0.411 0.000 0.695 51 V HN -0.409 7.466 8.190 -0.228 0.178 0.463 52 V N 0.982 120.610 119.914 -0.476 0.000 2.490 52 V HA -0.431 3.420 4.120 -0.448 0.000 0.250 52 V C 2.335 178.301 176.094 -0.213 0.000 1.061 52 V CA 4.366 66.409 62.300 -0.428 0.000 1.064 52 V CB -0.254 31.220 31.823 -0.582 0.000 0.670 52 V HN 0.553 8.283 8.190 -0.592 0.106 0.461 53 N N -1.057 117.562 118.700 -0.135 0.000 2.381 53 N HA -0.250 4.465 4.740 -0.042 0.000 0.182 53 N C 1.771 177.233 175.510 -0.079 0.000 1.025 53 N CA 2.537 55.548 53.050 -0.065 0.000 0.888 53 N CB 0.071 38.540 38.487 -0.029 0.000 0.965 53 N HN -0.369 7.900 8.380 -0.154 0.018 0.438 54 V N -0.201 119.665 119.914 -0.080 0.000 2.719 54 V HA -0.264 3.829 4.120 -0.045 0.000 0.252 54 V C 0.931 176.905 176.094 -0.200 0.000 1.065 54 V CA 3.177 65.437 62.300 -0.067 0.000 1.086 54 V CB -0.293 31.552 31.823 0.037 0.000 0.700 54 V HN -0.241 7.729 8.190 -0.080 0.172 0.467 55 c N -1.914 116.464 118.600 -0.370 0.000 2.449 55 c HA -0.083 3.510 4.570 -1.628 0.000 0.283 55 c C 1.357 174.984 174.090 -0.772 0.000 1.453 55 c CA 1.612 57.391 56.329 -0.917 0.000 1.779 55 c CB -1.433 40.722 42.510 -0.592 0.000 1.779 55 c HN -0.453 7.473 8.230 -0.274 0.140 0.546 56 G N -1.404 107.220 108.800 -0.294 0.000 3.189 56 G HA2 0.159 4.061 3.960 -0.098 0.000 0.225 56 G HA3 0.159 4.073 3.960 -0.078 0.000 0.225 56 G C -0.852 174.033 174.900 -0.026 0.000 1.159 56 G CA -0.374 44.656 45.100 -0.116 0.000 0.763 56 G HN -0.382 7.601 8.290 -0.230 0.170 0.549 57 N N -0.250 118.448 118.700 -0.004 0.000 2.476 57 N HA 0.037 4.791 4.740 0.023 0.000 0.276 57 N C -0.625 174.954 175.510 0.115 0.000 1.204 57 N CA -1.180 51.897 53.050 0.044 0.000 0.974 57 N CB 0.898 39.392 38.487 0.013 0.000 1.204 57 N HN -0.628 7.523 8.380 -0.075 0.184 0.543 58 Q N 0.760 120.585 119.800 0.043 0.000 2.388 58 Q HA -0.190 4.163 4.340 0.022 0.000 0.302 58 Q C -0.409 175.591 176.000 0.000 0.000 1.149 58 Q CA 1.022 56.834 55.803 0.016 0.000 1.014 58 Q CB -0.096 28.629 28.738 -0.021 0.000 1.072 58 Q HN 0.437 8.717 8.270 0.016 0.000 0.395 59 S N 3.410 119.089 115.700 -0.036 0.000 2.596 59 S HA -0.070 4.238 4.470 -0.270 0.000 0.260 59 S C -0.902 173.601 174.600 -0.161 0.000 1.336 59 S CA 0.236 58.301 58.200 -0.225 0.000 0.993 59 S CB 0.914 63.859 63.200 -0.426 0.000 0.923 59 S HN -0.178 8.129 8.310 -0.006 0.000 0.567 60 I N -7.460 113.000 120.570 -0.183 0.000 3.334 60 I HA 0.405 4.515 4.170 -0.100 0.000 0.316 60 I C -1.616 174.436 176.117 -0.108 0.000 1.251 60 I CA -2.111 59.118 61.300 -0.118 0.000 0.929 60 I CB 2.863 40.808 38.000 -0.093 0.000 1.317 60 I HN -0.329 7.728 8.210 -0.256 0.000 0.479 61 R N 0.404 120.861 120.500 -0.071 0.000 2.351 61 R HA -0.009 4.294 4.340 -0.062 0.000 0.318 61 R C 0.176 176.454 176.300 -0.038 0.000 1.055 61 R CA 0.017 56.085 56.100 -0.053 0.000 0.968 61 R CB -0.707 29.571 30.300 -0.036 0.000 0.974 61 R HN 0.020 8.252 8.270 -0.063 0.000 0.439 62 c N 6.066 124.645 118.600 -0.036 0.000 2.604 62 c HA 0.224 4.793 4.570 -0.002 0.000 0.396 62 c C -0.437 173.671 174.090 0.030 0.000 1.282 62 c CA -2.083 54.242 56.329 -0.007 0.000 2.292 62 c CB -1.187 41.310 42.510 -0.022 0.000 2.633 62 c HN -0.050 8.150 8.230 -0.050 0.000 0.620 63 P HA -0.189 4.270 4.420 0.066 0.000 0.216 63 P C -0.061 177.323 177.300 0.141 0.000 1.153 63 P CA 1.975 65.140 63.100 0.108 0.000 0.844 63 P CB 0.352 32.144 31.700 0.153 0.000 0.787 64 H N -2.477 116.592 119.070 -0.001 0.000 2.524 64 H HA -0.114 4.446 4.556 0.007 0.000 0.282 64 H C -0.575 174.723 175.328 -0.050 0.000 1.016 64 H CA 1.372 57.405 56.048 -0.025 0.000 1.270 64 H CB 0.478 30.188 29.762 -0.087 0.000 1.394 64 H HN -0.486 8.238 8.280 0.281 -0.275 0.568 65 N N -2.256 116.477 118.700 0.055 0.000 2.762 65 N HA 0.209 4.946 4.740 -0.004 0.000 0.252 65 N C -0.627 174.879 175.510 -0.006 0.000 1.269 65 N CA -0.510 52.541 53.050 0.002 0.000 0.799 65 N CB 0.156 38.630 38.487 -0.022 0.000 1.173 65 N HN -0.181 8.087 8.380 0.067 0.152 0.516 66 R N 1.466 121.962 120.500 -0.006 0.000 2.339 66 R HA -0.156 4.180 4.340 -0.008 0.000 0.199 66 R C -0.004 176.287 176.300 -0.015 0.000 1.018 66 R CA 1.808 57.902 56.100 -0.009 0.000 1.036 66 R CB -0.542 29.753 30.300 -0.007 0.000 0.899 66 R HN 0.409 8.675 8.270 -0.007 0.000 0.473 67 T N -1.729 112.815 114.554 -0.018 0.000 3.288 67 T HA 0.127 4.466 4.350 -0.019 0.000 0.293 67 T C -1.620 173.065 174.700 -0.024 0.000 1.008 67 T CA -0.961 61.128 62.100 -0.019 0.000 0.929 67 T CB 0.064 68.923 68.868 -0.016 0.000 1.152 67 T HN -0.481 7.645 8.240 -0.017 0.103 0.517 68 L N 0.184 121.389 121.223 -0.031 0.000 2.653 68 L HA 0.444 4.761 4.340 -0.039 0.000 0.257 68 L C -3.223 173.612 176.870 -0.058 0.000 0.969 68 L CA 0.076 54.892 54.840 -0.040 0.000 0.869 68 L CB 3.656 45.692 42.059 -0.038 0.000 1.439 68 L HN -0.693 7.459 8.230 -0.030 0.060 0.414 69 N N 1.400 120.055 118.700 -0.075 0.000 2.765 69 N HA 0.194 4.947 4.740 -0.118 -0.083 0.277 69 N C -1.248 174.169 175.510 -0.156 0.000 1.750 69 N CA -0.759 52.220 53.050 -0.118 0.000 0.827 69 N CB -0.433 37.983 38.487 -0.119 0.000 1.200 69 N HN 0.202 8.542 8.380 -0.065 0.000 0.494 70 N N 0.154 118.777 118.700 -0.128 0.000 2.235 70 N HA 0.209 4.891 4.740 -0.096 0.000 0.209 70 N C -1.590 173.860 175.510 -0.100 0.000 1.122 70 N CA -0.390 52.601 53.050 -0.100 0.000 0.845 70 N CB 0.413 38.870 38.487 -0.050 0.000 1.004 70 N HN 0.303 8.620 8.380 -0.105 0.000 0.499 71 c N -3.143 115.334 118.600 -0.206 0.000 2.822 71 c HA 0.687 5.427 4.570 0.150 -0.080 0.341 71 c C -2.106 171.773 174.090 -0.351 0.000 1.301 71 c CA -3.180 53.098 56.329 -0.085 0.000 1.706 71 c CB 3.045 45.534 42.510 -0.035 0.000 2.178 71 c HN -0.827 7.180 8.230 -0.239 0.080 0.481 72 H N -2.327 116.720 119.070 -0.040 0.000 2.954 72 H HA 0.354 4.875 4.556 -0.059 0.000 0.361 72 H C -1.550 173.744 175.328 -0.057 0.000 1.122 72 H CA -0.851 55.166 56.048 -0.051 0.000 1.217 72 H CB 3.621 33.352 29.762 -0.053 0.000 1.776 72 H HN -0.265 8.166 8.280 0.252 0.000 0.533 73 R N 3.475 123.975 120.500 -0.000 0.000 2.410 73 R HA 0.083 4.568 4.340 -0.057 -0.179 0.288 73 R C -0.360 175.803 176.300 -0.229 0.000 1.051 73 R CA -1.009 55.028 56.100 -0.105 0.000 1.021 73 R CB 1.247 31.456 30.300 -0.152 0.000 1.032 73 R HN 0.423 8.677 8.270 -0.025 0.000 0.481 74 S N 4.204 119.657 115.700 -0.412 0.000 2.558 74 S HA -0.159 4.061 4.470 -0.417 0.000 0.288 74 S C 0.360 174.770 174.600 -0.317 0.000 1.318 74 S CA 1.222 59.117 58.200 -0.508 0.000 1.056 74 S CB 0.911 63.501 63.200 -1.018 0.000 0.853 74 S HN -0.147 7.968 8.310 -0.440 -0.069 0.505 75 R N 3.596 124.022 120.500 -0.123 0.000 2.112 75 R HA -0.039 4.120 4.340 -0.303 0.000 0.216 75 R C 0.077 176.434 176.300 0.094 0.000 1.080 75 R CA 0.978 57.036 56.100 -0.070 0.000 0.996 75 R CB 0.359 30.721 30.300 0.103 0.000 0.902 75 R HN 0.186 8.423 8.270 -0.055 0.000 0.449 76 F N -0.009 119.973 119.950 0.053 0.000 2.443 76 F HA 0.101 4.731 4.527 0.171 0.000 0.335 76 F C -1.177 174.745 175.800 0.204 0.000 1.104 76 F CA -1.796 56.289 58.000 0.141 0.000 1.013 76 F CB 2.481 41.526 39.000 0.076 0.000 1.136 76 F HN -0.621 7.897 8.300 0.364 0.000 0.470 77 R N 2.592 123.238 120.500 0.243 0.000 2.370 77 R HA 0.023 4.333 4.340 -0.050 0.000 0.309 77 R C -1.151 175.214 176.300 0.108 0.000 1.059 77 R CA 0.465 56.585 56.100 0.033 0.000 0.981 77 R CB -0.098 30.110 30.300 -0.154 0.000 0.972 77 R HN 0.273 8.626 8.270 0.139 0.000 0.437 78 V N 0.160 120.142 119.914 0.113 0.000 2.914 78 V HA 0.652 4.844 4.120 0.121 0.000 0.314 78 V C -2.467 173.684 176.094 0.096 0.000 1.084 78 V CA -4.447 57.937 62.300 0.140 0.000 0.963 78 V CB 3.262 35.220 31.823 0.225 0.000 1.025 78 V HN -0.116 8.129 8.190 0.091 0.000 0.432 79 P HA 0.133 4.709 4.420 0.036 -0.134 0.270 79 P C -1.105 176.233 177.300 0.063 0.000 1.242 79 P CA -0.158 62.973 63.100 0.051 0.000 0.768 79 P CB -0.970 30.753 31.700 0.039 0.000 0.820 80 L N 0.336 121.598 121.223 0.066 0.000 2.257 80 L HA 0.613 5.157 4.340 0.071 -0.162 0.257 80 L C -2.259 174.662 176.870 0.085 0.000 1.033 80 L CA -1.709 53.179 54.840 0.079 0.000 0.835 80 L CB 3.431 45.551 42.059 0.102 0.000 1.398 80 L HN 0.862 9.125 8.230 0.055 0.000 0.429 81 L N -2.579 118.715 121.223 0.118 0.000 2.362 81 L HA 0.417 4.818 4.340 0.102 0.000 0.271 81 L C -1.950 175.054 176.870 0.223 0.000 1.002 81 L CA -1.378 53.540 54.840 0.130 0.000 0.818 81 L CB 3.494 45.598 42.059 0.075 0.000 1.298 81 L HN 0.161 8.345 8.230 0.134 0.127 0.420 82 H N 5.217 124.335 119.070 0.079 0.000 2.708 82 H HA 0.280 5.018 4.556 0.122 -0.109 0.320 82 H C -1.573 173.811 175.328 0.094 0.000 0.991 82 H CA -1.385 54.719 56.048 0.094 0.000 1.243 82 H CB 1.607 31.411 29.762 0.070 0.000 1.446 82 H HN -0.015 8.376 8.280 0.185 0.000 0.502 83 c N 6.352 124.922 118.600 -0.049 0.000 2.529 83 c HA 0.479 5.098 4.570 -0.162 -0.146 0.329 83 c C -1.870 172.184 174.090 -0.059 0.000 1.194 83 c CA -1.217 55.068 56.329 -0.074 0.000 1.779 83 c CB 3.055 45.610 42.510 0.075 0.000 2.322 83 c HN 1.087 9.317 8.230 0.173 0.103 0.500 84 D N 0.017 120.398 120.400 -0.032 0.000 2.732 84 D HA 0.124 4.812 4.640 0.079 0.000 0.229 84 D C -1.945 174.281 176.300 -0.123 0.000 1.152 84 D CA -0.679 53.311 54.000 -0.018 0.000 0.854 84 D CB 4.064 44.807 40.800 -0.095 0.000 1.590 84 D HN -0.161 8.265 8.370 -0.037 -0.077 0.468 85 L N 4.700 125.771 121.223 -0.254 0.000 2.623 85 L HA -0.048 3.688 4.340 -1.226 -0.131 0.281 85 L C -0.413 176.264 176.870 -0.320 0.000 1.150 85 L CA 0.266 54.756 54.840 -0.584 0.000 0.965 85 L CB -0.496 41.316 42.059 -0.411 0.000 1.303 85 L HN -0.090 7.974 8.230 -0.095 0.109 0.467 86 I N 2.588 122.979 120.570 -0.299 0.000 3.334 86 I HA -0.190 3.907 4.170 -0.120 0.000 0.282 86 I C -0.158 175.877 176.117 -0.137 0.000 1.313 86 I CA -0.328 60.876 61.300 -0.160 0.000 1.396 86 I CB -0.954 36.979 38.000 -0.113 0.000 1.054 86 I HN -0.471 7.506 8.210 -0.387 0.000 0.495 87 N N -0.826 117.765 118.700 -0.180 0.000 2.898 87 N HA 0.353 5.043 4.740 -0.083 0.000 0.245 87 N C -2.297 173.156 175.510 -0.094 0.000 1.185 87 N CA -3.120 49.859 53.050 -0.118 0.000 0.879 87 N CB 0.174 38.593 38.487 -0.114 0.000 1.157 87 N HN -0.353 7.754 8.380 -0.277 0.107 0.503 88 P HA -0.025 4.371 4.420 -0.041 0.000 0.269 88 P C 0.308 177.594 177.300 -0.023 0.000 1.252 88 P CA 0.612 63.688 63.100 -0.040 0.000 0.780 88 P CB -1.100 30.583 31.700 -0.028 0.000 0.829 89 G N 3.922 112.713 108.800 -0.014 0.000 2.213 89 G HA2 -0.341 3.622 3.960 0.006 0.000 0.226 89 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.226 89 G C -1.194 173.706 174.900 0.001 0.000 0.992 89 G CA -0.434 44.665 45.100 -0.002 0.000 0.632 89 G HN 0.488 8.769 8.290 -0.015 0.000 0.511 90 A N 1.568 124.382 122.820 -0.010 0.000 2.320 90 A HA 0.107 4.430 4.320 0.006 0.000 0.287 90 A C -0.520 177.072 177.584 0.014 0.000 1.181 90 A CA -0.064 51.972 52.037 -0.002 0.000 0.831 90 A CB 0.394 19.384 19.000 -0.016 0.000 1.102 90 A HN -0.571 7.490 8.150 -0.025 0.075 0.513 91 Q N 3.028 122.847 119.800 0.033 0.000 2.769 91 Q HA 0.145 4.522 4.340 0.061 0.000 0.375 91 Q C -1.533 174.511 176.000 0.074 0.000 0.996 91 Q CA -0.516 55.321 55.803 0.057 0.000 1.042 91 Q CB 0.002 28.777 28.738 0.061 0.000 1.329 91 Q HN 0.329 8.617 8.270 0.030 0.000 0.427 92 N N -1.216 117.525 118.700 0.069 0.000 2.558 92 N HA 0.274 5.076 4.740 0.103 0.000 0.285 92 N C 0.359 175.915 175.510 0.075 0.000 1.112 92 N CA -0.758 52.339 53.050 0.078 0.000 0.857 92 N CB 1.360 39.883 38.487 0.061 0.000 1.376 92 N HN -0.672 7.742 8.380 0.055 0.000 0.526 93 I N -3.965 116.650 120.570 0.075 0.000 3.010 93 I HA -0.277 3.947 4.170 0.089 0.000 0.271 93 I C 0.007 176.151 176.117 0.044 0.000 1.293 93 I CA 1.955 63.288 61.300 0.055 0.000 1.452 93 I CB -0.315 37.681 38.000 -0.007 0.000 1.082 93 I HN 0.195 8.458 8.210 0.087 0.000 0.484 94 S N -2.440 113.288 115.700 0.047 0.000 2.425 94 S HA -0.133 4.352 4.470 0.024 0.000 0.225 94 S C -0.280 174.342 174.600 0.036 0.000 1.024 94 S CA 2.442 60.663 58.200 0.036 0.000 0.951 94 S CB 0.500 63.724 63.200 0.040 0.000 0.796 94 S HN -0.212 8.048 8.310 0.059 0.086 0.498 95 N N -0.969 117.756 118.700 0.041 0.000 2.291 95 N HA 0.174 4.931 4.740 0.028 0.000 0.244 95 N C -1.203 174.328 175.510 0.034 0.000 1.216 95 N CA -0.461 52.608 53.050 0.032 0.000 0.879 95 N CB 1.618 40.119 38.487 0.022 0.000 1.167 95 N HN -0.573 7.823 8.380 0.047 0.012 0.515 96 c N 1.288 119.927 118.600 0.064 0.000 2.289 96 c HA -0.042 4.530 4.570 0.003 0.000 0.340 96 c C -0.775 173.387 174.090 0.120 0.000 1.152 96 c CA 0.275 56.649 56.329 0.074 0.000 1.650 96 c CB -1.595 41.015 42.510 0.167 0.000 2.203 96 c HN -0.394 7.817 8.230 0.076 0.065 0.511 97 R N 3.875 124.374 120.500 -0.001 0.000 2.500 97 R HA 0.191 4.603 4.340 0.120 0.000 0.275 97 R C -1.368 174.879 176.300 -0.088 0.000 1.051 97 R CA -1.108 55.007 56.100 0.026 0.000 1.088 97 R CB 1.799 32.087 30.300 -0.021 0.000 1.063 97 R HN 0.134 8.372 8.270 -0.055 0.000 0.511 98 Y N -0.062 120.210 120.300 -0.046 0.000 2.492 98 Y HA 0.269 4.964 4.550 -0.044 -0.172 0.346 98 Y C -0.995 174.861 175.900 -0.073 0.000 0.997 98 Y CA -0.812 57.255 58.100 -0.055 0.000 1.025 98 Y CB 4.356 42.781 38.460 -0.059 0.000 1.263 98 Y HN 0.162 8.555 8.280 0.188 0.000 0.454 99 A N 0.897 123.737 122.820 0.032 0.000 2.332 99 A HA 0.108 4.415 4.320 -0.022 0.000 0.258 99 A C -1.639 175.924 177.584 -0.035 0.000 1.087 99 A CA -0.269 51.754 52.037 -0.025 0.000 0.802 99 A CB 1.242 20.200 19.000 -0.070 0.000 1.042 99 A HN 0.774 8.809 8.150 0.000 0.115 0.489 100 D N -2.087 118.285 120.400 -0.047 0.000 2.649 100 D HA 0.085 4.689 4.640 -0.059 0.000 0.249 100 D C -1.579 174.701 176.300 -0.035 0.000 1.112 100 D CA -1.008 52.962 54.000 -0.051 0.000 0.850 100 D CB 2.499 43.267 40.800 -0.052 0.000 1.399 100 D HN -0.092 8.254 8.370 -0.041 0.000 0.503 101 R N 2.376 122.869 120.500 -0.012 0.000 2.569 101 R HA 0.449 4.799 4.340 0.018 0.000 0.293 101 R C -2.670 173.668 176.300 0.064 0.000 1.186 101 R CA -2.805 53.314 56.100 0.031 0.000 0.956 101 R CB 2.977 33.315 30.300 0.063 0.000 1.196 101 R HN -0.085 8.179 8.270 -0.010 0.000 0.444 102 P HA 0.301 4.746 4.420 0.041 0.000 0.272 102 P C -0.553 176.771 177.300 0.041 0.000 1.230 102 P CA -0.687 62.434 63.100 0.035 0.000 0.788 102 P CB 0.595 32.303 31.700 0.014 0.000 0.949 103 G N -1.638 107.182 108.800 0.033 0.000 2.442 103 G HA2 0.042 4.004 3.960 0.003 0.000 0.296 103 G HA3 0.042 4.013 3.960 0.019 0.000 0.296 103 G C -3.126 171.776 174.900 0.004 0.000 1.564 103 G CA 0.413 45.522 45.100 0.015 0.000 0.828 103 G HN -0.347 7.964 8.290 0.034 0.000 0.571 104 R N 1.592 122.075 120.500 -0.029 0.000 2.371 104 R HA 0.637 5.153 4.340 -0.010 -0.182 0.312 104 R C -1.133 175.086 176.300 -0.135 0.000 0.980 104 R CA -0.754 55.319 56.100 -0.045 0.000 0.867 104 R CB 1.511 31.791 30.300 -0.034 0.000 1.163 104 R HN 0.357 8.603 8.270 -0.040 0.000 0.492 105 R N 1.646 122.052 120.500 -0.157 0.000 2.826 105 R HA 0.258 4.216 4.340 -0.636 0.000 0.269 105 R C -0.967 175.161 176.300 -0.288 0.000 1.031 105 R CA -1.320 54.535 56.100 -0.408 0.000 0.900 105 R CB 4.001 34.079 30.300 -0.371 0.000 1.318 105 R HN -0.102 8.135 8.270 -0.054 0.000 0.447 106 F N -2.347 117.575 119.950 -0.046 0.000 2.380 106 F HA 0.012 4.365 4.527 -0.289 0.000 0.295 106 F C -0.225 175.534 175.800 -0.069 0.000 1.292 106 F CA -0.675 57.218 58.000 -0.178 0.000 1.248 106 F CB 0.414 39.292 39.000 -0.203 0.000 1.338 106 F HN 0.120 7.522 8.300 -1.340 0.094 0.524 107 Y N -8.854 111.584 120.300 0.230 0.000 2.442 107 Y HA 0.325 5.087 4.550 0.091 -0.157 0.330 107 Y C -1.547 174.408 175.900 0.091 0.000 1.100 107 Y CA -1.969 56.200 58.100 0.115 0.000 1.034 107 Y CB 1.916 40.424 38.460 0.080 0.000 1.285 107 Y HN -0.223 7.885 8.280 -0.427 -0.084 0.440 108 V N 5.413 125.471 119.914 0.239 0.000 2.320 108 V HA 0.136 4.486 4.120 0.140 -0.146 0.265 108 V C -1.360 174.833 176.094 0.164 0.000 1.048 108 V CA -0.277 62.119 62.300 0.160 0.000 0.865 108 V CB -0.008 31.872 31.823 0.095 0.000 1.043 108 V HN 0.865 9.179 8.190 0.208 0.000 0.474 109 V N 5.663 125.679 119.914 0.170 0.000 2.495 109 V HA 0.961 5.326 4.120 0.052 -0.214 0.298 109 V C -2.121 173.968 176.094 -0.008 0.000 1.031 109 V CA -3.783 58.547 62.300 0.050 0.000 0.871 109 V CB 2.769 34.580 31.823 -0.021 0.000 0.988 109 V HN -0.516 7.798 8.190 0.206 0.000 0.432 110 A N 6.093 128.875 122.820 -0.063 0.000 2.376 110 A HA 0.235 4.542 4.320 -0.021 0.000 0.298 110 A C -0.849 176.660 177.584 -0.125 0.000 1.271 110 A CA -1.242 50.752 52.037 -0.073 0.000 0.926 110 A CB -0.136 18.799 19.000 -0.109 0.000 1.141 110 A HN 0.513 8.525 8.150 -0.043 0.112 0.539 111 c N 4.921 123.498 118.600 -0.038 0.000 2.463 111 c HA 0.552 5.165 4.570 -0.157 -0.138 0.380 111 c C -0.178 173.899 174.090 -0.021 0.000 1.264 111 c CA -0.994 55.293 56.329 -0.070 0.000 2.161 111 c CB -0.171 42.292 42.510 -0.078 0.000 2.515 111 c HN 0.105 8.381 8.230 0.076 0.000 0.565 112 D N 1.604 121.984 120.400 -0.033 0.000 2.615 112 D HA 0.113 4.758 4.640 0.008 0.000 0.267 112 D C -2.073 174.232 176.300 0.009 0.000 1.236 112 D CA -0.666 53.331 54.000 -0.005 0.000 0.839 112 D CB 3.907 44.702 40.800 -0.009 0.000 1.380 112 D HN 0.431 8.768 8.370 -0.055 0.000 0.433 113 N N -0.284 118.428 118.700 0.019 0.000 2.357 113 N HA -0.170 4.589 4.740 0.032 0.000 0.257 113 N C -0.037 175.496 175.510 0.038 0.000 1.250 113 N CA 1.323 54.390 53.050 0.028 0.000 0.862 113 N CB -0.180 38.322 38.487 0.025 0.000 1.066 113 N HN 0.231 8.621 8.380 0.016 0.000 0.468 114 R N 3.881 124.412 120.500 0.053 0.000 2.893 114 R HA 0.236 4.613 4.340 0.062 0.000 0.245 114 R C -0.388 175.948 176.300 0.059 0.000 1.192 114 R CA -1.250 54.890 56.100 0.067 0.000 1.077 114 R CB 1.266 31.627 30.300 0.102 0.000 1.253 114 R HN -0.412 7.891 8.270 0.055 0.000 0.505 115 D N 0.053 120.489 120.400 0.060 0.000 2.256 115 D HA 0.275 4.939 4.640 0.040 0.000 0.250 115 D C 0.328 176.658 176.300 0.050 0.000 1.093 115 D CA -1.723 52.306 54.000 0.047 0.000 0.882 115 D CB 0.988 41.812 40.800 0.041 0.000 1.185 115 D HN 0.239 8.650 8.370 0.068 0.000 0.437 116 P HA 0.095 4.538 4.420 0.038 0.000 0.239 116 P C -0.832 176.486 177.300 0.030 0.000 1.184 116 P CA 1.137 64.257 63.100 0.033 0.000 0.760 116 P CB 0.167 31.880 31.700 0.022 0.000 0.884 117 R N -4.758 115.761 120.500 0.032 0.000 2.308 117 R HA 0.113 4.466 4.340 0.022 0.000 0.202 117 R C 0.283 176.604 176.300 0.035 0.000 0.898 117 R CA 0.402 56.518 56.100 0.027 0.000 1.046 117 R CB 0.682 30.994 30.300 0.020 0.000 1.026 117 R HN 0.064 8.242 8.270 0.035 0.114 0.512 118 D N 0.027 120.456 120.400 0.050 0.000 2.766 118 D HA 0.128 4.797 4.640 0.048 0.000 0.284 118 D C -0.174 176.180 176.300 0.090 0.000 1.050 118 D CA 1.504 55.539 54.000 0.059 0.000 0.945 118 D CB 2.214 43.049 40.800 0.058 0.000 1.272 118 D HN -0.434 7.809 8.370 0.053 0.160 0.482 119 S N -0.356 115.414 115.700 0.117 0.000 2.150 119 S HA 0.574 5.181 4.470 0.229 0.000 0.171 119 S C -1.458 173.214 174.600 0.121 0.000 1.620 119 S CA -3.502 54.813 58.200 0.192 0.000 1.190 119 S CB 0.639 64.010 63.200 0.285 0.000 1.102 119 S HN -0.355 8.014 8.310 0.099 0.000 0.464 120 P HA -0.093 4.338 4.420 0.018 0.000 0.216 120 P C 0.621 177.894 177.300 -0.045 0.000 1.153 120 P CA 1.929 65.034 63.100 0.007 0.000 0.844 120 P CB 0.024 31.721 31.700 -0.006 0.000 0.787 121 R N -1.804 118.611 120.500 -0.141 0.000 2.055 121 R HA -0.164 4.054 4.340 -0.202 0.000 0.228 121 R C -0.093 176.036 176.300 -0.285 0.000 1.143 121 R CA 1.564 57.479 56.100 -0.308 0.000 0.945 121 R CB -0.776 29.167 30.300 -0.594 0.000 0.841 121 R HN 0.200 8.396 8.270 -0.124 0.000 0.429 122 Y N 0.630 120.957 120.300 0.044 0.000 2.402 122 Y HA 0.213 4.772 4.550 0.014 0.000 0.333 122 Y C -1.197 174.721 175.900 0.030 0.000 1.076 122 Y CA -3.628 54.493 58.100 0.036 0.000 1.299 122 Y CB -0.994 37.505 38.460 0.064 0.000 1.197 122 Y HN -0.403 7.670 8.280 -0.345 0.000 0.517 123 P HA -0.159 4.300 4.420 0.065 0.000 0.215 123 P C -1.134 176.212 177.300 0.077 0.000 1.157 123 P CA 1.151 64.298 63.100 0.078 0.000 0.859 123 P CB 0.752 32.478 31.700 0.044 0.000 0.786 124 V N -3.854 116.097 119.914 0.061 0.000 2.994 124 V HA 0.403 4.665 4.120 0.033 -0.122 0.318 124 V C -1.484 174.610 176.094 -0.001 0.000 1.085 124 V CA -2.856 59.455 62.300 0.019 0.000 0.998 124 V CB 2.632 34.438 31.823 -0.028 0.000 1.063 124 V HN -0.726 7.503 8.190 0.064 0.000 0.447 125 V N -2.783 117.114 119.914 -0.029 0.000 3.120 125 V HA 0.600 4.586 4.120 -0.223 0.000 0.303 125 V C -3.162 172.830 176.094 -0.170 0.000 1.238 125 V CA -4.057 58.202 62.300 -0.069 0.000 1.008 125 V CB 1.754 33.701 31.823 0.207 0.000 1.064 125 V HN 0.174 8.350 8.190 -0.023 0.000 0.434 126 P HA 0.213 4.481 4.420 -0.542 -0.174 0.271 126 P C -0.394 176.416 177.300 -0.818 0.000 1.216 126 P CA -0.021 62.652 63.100 -0.711 0.000 0.776 126 P CB 0.494 31.547 31.700 -1.078 0.000 0.881 127 V N -8.123 111.362 119.914 -0.716 0.000 3.382 127 V HA 0.397 4.401 4.120 -0.194 0.000 0.296 127 V C -1.197 174.837 176.094 -0.100 0.000 1.529 127 V CA -1.237 60.876 62.300 -0.310 0.000 1.048 127 V CB 2.361 34.140 31.823 -0.073 0.000 0.878 127 V HN 0.257 8.084 8.190 -0.604 0.000 0.442 128 H N -1.585 117.220 119.070 -0.442 0.000 3.094 128 H HA 0.161 4.778 4.556 0.101 0.000 0.346 128 H C -2.685 172.564 175.328 -0.132 0.000 1.238 128 H CA -0.517 55.464 56.048 -0.112 0.000 1.209 128 H CB 3.339 33.043 29.762 -0.097 0.000 1.911 128 H HN -0.922 6.946 8.280 -0.687 0.000 0.540 129 L N 4.984 125.775 121.223 -0.720 0.000 2.345 129 L HA 0.442 4.905 4.340 -0.079 -0.171 0.274 129 L C -0.597 175.983 176.870 -0.483 0.000 0.999 129 L CA -1.165 53.412 54.840 -0.438 0.000 0.849 129 L CB 1.511 43.200 42.059 -0.616 0.000 1.220 129 L HN 0.345 7.852 8.230 -1.204 0.000 0.422 130 D N 6.282 126.649 120.400 -0.055 0.000 2.077 130 D HA -0.004 4.597 4.640 -0.066 0.000 0.196 130 D C 0.325 176.625 176.300 0.001 0.000 0.986 130 D CA 2.692 56.695 54.000 0.005 0.000 0.829 130 D CB 1.285 42.131 40.800 0.077 0.000 0.983 130 D HN 0.794 9.219 8.370 0.092 0.000 0.453 131 T N -4.861 109.711 114.554 0.029 0.000 2.654 131 T HA 0.091 4.435 4.350 -0.010 0.000 0.303 131 T C -2.318 172.414 174.700 0.053 0.000 1.656 131 T CA -0.362 61.749 62.100 0.019 0.000 0.971 131 T CB 0.787 69.666 68.868 0.020 0.000 1.811 131 T HN -0.755 7.517 8.240 0.053 0.000 0.483 132 T N 0.558 115.121 114.554 0.014 0.000 2.864 132 T HA 0.420 4.949 4.350 0.138 -0.097 0.299 132 T C -1.086 173.625 174.700 0.019 0.000 1.011 132 T CA -0.998 61.137 62.100 0.058 0.000 0.975 132 T CB 0.768 69.665 68.868 0.049 0.000 0.962 132 T HN 0.129 8.335 8.240 -0.056 0.000 0.448 133 I N 0.000 120.613 120.570 0.072 0.000 2.984 133 I HA 0.000 4.152 4.170 -0.029 0.000 0.288 133 I CA 0.000 61.333 61.300 0.055 0.000 1.566 133 I CB 0.000 38.075 38.000 0.125 0.000 1.214 133 I HN 0.000 8.226 8.210 0.142 0.069 0.494