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 2jzn_1_C DATA FIRST_RESID 209 DATA SEQUENCE NDYMVIGLAR IDDRLIHGQV ATRWTKETNV SRIIVVSDEV AADTVRKTLL DATA SEQUENCE TQVAPPGVTA HVVDVAKMIR VYNNPKYAGE RVMLLFTNPT DVERLVEGGV DATA SEQUENCE KITSVNVGGM AFRQGKTQVN NAVSVDEKDI EAFKKLNARG IELEVRKVST DATA SEQUENCE DPKLKMMDLI SKIDK 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 209 N HA 0.000 4.870 4.740 0.217 0.000 0.220 209 N C 0.000 175.506 175.510 -0.007 0.000 1.280 209 N CA 0.000 53.145 53.050 0.158 0.000 0.885 209 N CB 0.000 38.538 38.487 0.085 0.000 1.341 210 D N 0.158 120.401 120.400 -0.261 0.000 2.413 210 D HA 0.054 4.556 4.640 -0.230 0.000 0.237 210 D C -0.671 175.224 176.300 -0.674 0.000 1.171 210 D CA 0.408 54.143 54.000 -0.441 0.000 0.839 210 D CB -0.594 39.907 40.800 -0.498 0.000 0.950 210 D HN 0.263 8.464 8.370 -0.282 0.000 0.499 211 Y N -3.479 116.794 120.300 -0.044 0.000 3.267 211 Y HA 0.230 4.701 4.550 -0.133 0.000 0.326 211 Y C -0.380 175.425 175.900 -0.160 0.000 1.464 211 Y CA -1.674 56.322 58.100 -0.174 0.000 0.870 211 Y CB 1.296 39.507 38.460 -0.416 0.000 1.253 211 Y HN -0.656 7.454 8.280 -0.059 0.134 0.792 212 M N -0.532 119.004 119.600 -0.107 0.000 2.240 212 M HA 0.000 4.755 4.480 0.071 -0.233 0.317 212 M C -1.008 175.377 176.300 0.140 0.000 1.087 212 M CA 1.419 56.727 55.300 0.013 0.000 1.176 212 M CB 1.132 33.718 32.600 -0.023 0.000 1.439 212 M HN 0.258 8.309 8.290 -0.399 0.000 0.452 213 V N 1.335 121.334 119.914 0.141 0.000 2.357 213 V HA 0.247 4.474 4.120 0.178 0.000 0.284 213 V C -1.234 174.952 176.094 0.154 0.000 1.018 213 V CA -2.006 60.384 62.300 0.149 0.000 0.841 213 V CB 1.079 32.961 31.823 0.099 0.000 0.991 213 V HN 0.034 8.296 8.190 0.120 0.000 0.437 214 I N 8.661 129.336 120.570 0.176 0.000 2.471 214 I HA -0.108 4.279 4.170 0.150 -0.127 0.294 214 I C 0.950 177.139 176.117 0.120 0.000 1.123 214 I CA 0.499 61.890 61.300 0.151 0.000 1.336 214 I CB -1.103 36.988 38.000 0.152 0.000 1.430 214 I HN 0.724 9.053 8.210 0.199 0.000 0.533 215 G N 8.575 117.440 108.800 0.109 0.000 2.408 215 G HA2 -0.152 3.860 3.960 0.086 0.000 0.217 215 G HA3 -0.152 3.862 3.960 0.090 0.000 0.217 215 G C -0.771 174.195 174.900 0.109 0.000 1.150 215 G CA 0.865 46.022 45.100 0.096 0.000 0.776 215 G HN 0.196 8.550 8.290 0.108 0.000 0.542 216 L N -2.357 118.941 121.223 0.126 0.000 2.731 216 L HA 0.163 4.592 4.340 0.149 0.000 0.256 216 L C -3.018 173.948 176.870 0.161 0.000 0.947 216 L CA 0.547 55.480 54.840 0.155 0.000 0.914 216 L CB 2.893 45.069 42.059 0.195 0.000 1.470 216 L HN -0.960 7.325 8.230 0.119 0.016 0.421 217 A N 4.250 127.182 122.820 0.186 0.000 2.328 217 A HA 0.547 5.123 4.320 0.187 -0.145 0.318 217 A C -2.124 175.581 177.584 0.203 0.000 1.347 217 A CA -1.372 50.796 52.037 0.219 0.000 0.842 217 A CB 0.927 20.093 19.000 0.278 0.000 1.148 217 A HN 0.515 8.778 8.150 0.188 0.000 0.499 218 R N 5.421 125.995 120.500 0.124 0.000 2.338 218 R HA 0.684 5.236 4.340 0.074 -0.168 0.317 218 R C -1.293 175.036 176.300 0.049 0.000 0.968 218 R CA -1.800 54.326 56.100 0.043 0.000 0.849 218 R CB 2.738 32.975 30.300 -0.104 0.000 1.128 218 R HN -0.019 8.294 8.270 0.071 0.000 0.448 219 I N 6.645 127.262 120.570 0.078 0.000 2.331 219 I HA 0.191 4.601 4.170 0.154 -0.147 0.292 219 I C -1.973 174.138 176.117 -0.009 0.000 0.998 219 I CA -0.098 61.262 61.300 0.101 0.000 1.267 219 I CB 1.258 39.352 38.000 0.157 0.000 1.386 219 I HN 0.378 8.634 8.210 0.077 0.000 0.476 220 D N 6.576 126.954 120.400 -0.036 0.000 2.614 220 D HA 0.445 5.292 4.640 -0.120 -0.279 0.203 220 D C -0.103 176.137 176.300 -0.100 0.000 1.312 220 D CA -0.258 53.670 54.000 -0.121 0.000 0.889 220 D CB 3.202 43.867 40.800 -0.224 0.000 1.615 220 D HN 0.794 9.057 8.370 0.002 0.109 0.567 221 D N 7.067 127.416 120.400 -0.086 0.000 2.384 221 D HA -0.165 4.452 4.640 -0.039 0.000 0.222 221 D C 0.320 176.571 176.300 -0.082 0.000 0.976 221 D CA 1.749 55.711 54.000 -0.062 0.000 0.915 221 D CB 0.136 40.908 40.800 -0.048 0.000 0.896 221 D HN 0.014 8.334 8.370 -0.085 0.000 0.523 222 R N -4.654 115.764 120.500 -0.137 0.000 2.334 222 R HA 0.038 4.336 4.340 -0.071 0.000 0.212 222 R C 0.384 176.634 176.300 -0.083 0.000 0.897 222 R CA -0.508 55.522 56.100 -0.117 0.000 1.056 222 R CB 0.777 30.964 30.300 -0.187 0.000 1.046 222 R HN -0.171 8.350 8.270 -0.194 -0.368 0.513 223 L N -3.660 117.505 121.223 -0.097 0.000 4.565 223 L HA -0.559 3.729 4.340 -0.086 0.000 0.053 223 L C -0.276 176.584 176.870 -0.017 0.000 3.654 223 L CA 2.783 57.583 54.840 -0.067 0.000 1.224 223 L CB -1.639 40.390 42.059 -0.051 0.000 3.186 223 L HN -0.144 7.838 8.230 -0.120 0.176 0.916 224 I N 0.346 120.924 120.570 0.014 0.000 2.315 224 I HA 0.042 4.253 4.170 0.068 0.000 0.291 224 I C -1.466 174.731 176.117 0.132 0.000 1.006 224 I CA -0.434 60.900 61.300 0.057 0.000 1.265 224 I CB 0.357 38.364 38.000 0.012 0.000 1.387 224 I HN -0.431 7.778 8.210 -0.003 0.000 0.475 225 H N 4.153 123.185 119.070 -0.062 0.000 2.877 225 H HA 0.247 4.784 4.556 -0.032 0.000 0.347 225 H C -0.281 175.028 175.328 -0.032 0.000 1.042 225 H CA -1.514 54.508 56.048 -0.044 0.000 1.276 225 H CB 1.937 31.670 29.762 -0.049 0.000 1.681 225 H HN 0.126 8.534 8.280 0.213 0.000 0.521 226 G N 3.499 112.214 108.800 -0.141 0.000 2.575 226 G HA2 -0.493 3.416 3.960 -0.086 0.000 0.267 226 G HA3 -0.493 3.325 3.960 -0.237 0.000 0.267 226 G C 0.371 175.178 174.900 -0.155 0.000 1.264 226 G CA 0.819 45.817 45.100 -0.170 0.000 0.935 226 G HN 0.322 8.594 8.290 -0.030 0.000 0.568 227 Q N 1.109 120.835 119.800 -0.124 0.000 2.322 227 Q HA -0.011 4.309 4.340 -0.035 0.000 0.203 227 Q C 1.718 177.700 176.000 -0.030 0.000 0.923 227 Q CA 0.540 56.312 55.803 -0.051 0.000 0.949 227 Q CB -0.297 28.432 28.738 -0.014 0.000 1.039 227 Q HN 0.269 8.465 8.270 -0.123 0.000 0.496 228 V N 1.105 120.917 119.914 -0.170 0.000 2.343 228 V HA -0.520 3.664 4.120 0.107 0.000 0.247 228 V C 0.876 176.958 176.094 -0.020 0.000 1.051 228 V CA 4.547 66.764 62.300 -0.139 0.000 1.036 228 V CB -0.496 31.015 31.823 -0.519 0.000 0.654 228 V HN -0.427 7.463 8.190 -0.334 0.100 0.451 229 A N -2.617 120.175 122.820 -0.047 0.000 1.929 229 A HA -0.245 4.099 4.320 0.039 0.000 0.216 229 A C 1.932 179.574 177.584 0.096 0.000 1.176 229 A CA 2.942 54.997 52.037 0.030 0.000 0.628 229 A CB -0.344 18.658 19.000 0.004 0.000 0.816 229 A HN 0.157 8.244 8.150 -0.105 0.000 0.444 230 T N 0.787 115.381 114.554 0.068 0.000 2.701 230 T HA -0.402 3.981 4.350 0.056 0.000 0.263 230 T C 1.904 176.666 174.700 0.104 0.000 1.040 230 T CA 4.796 66.936 62.100 0.067 0.000 1.147 230 T CB -0.245 68.644 68.868 0.035 0.000 0.865 230 T HN -0.279 7.902 8.240 0.032 0.078 0.426 231 R N 1.467 122.051 120.500 0.140 0.000 2.081 231 R HA -0.334 4.043 4.340 0.063 0.000 0.235 231 R C 2.190 178.578 176.300 0.146 0.000 1.131 231 R CA 3.639 59.815 56.100 0.127 0.000 0.960 231 R CB -0.089 30.298 30.300 0.144 0.000 0.856 231 R HN 0.121 8.363 8.270 0.134 0.108 0.436 232 W N -2.823 118.477 121.300 -0.001 0.000 2.402 232 W HA -0.067 4.601 4.660 0.013 0.000 0.286 232 W C 2.447 178.973 176.519 0.012 0.000 1.221 232 W CA 3.251 60.603 57.345 0.011 0.000 1.257 232 W CB -0.492 28.981 29.460 0.022 0.000 1.120 232 W HN 0.063 8.605 8.180 0.603 0.000 0.551 233 T N 2.909 117.595 114.554 0.219 0.000 2.737 233 T HA -0.281 4.148 4.350 0.132 0.000 0.265 233 T C 2.087 176.832 174.700 0.074 0.000 1.038 233 T CA 4.239 66.415 62.100 0.125 0.000 1.144 233 T CB -0.640 68.283 68.868 0.090 0.000 0.866 233 T HN -0.064 8.206 8.240 0.228 0.107 0.434 234 K N 0.368 120.801 120.400 0.054 0.000 2.057 234 K HA -0.246 4.089 4.320 0.024 0.000 0.206 234 K C 3.039 179.638 176.600 -0.002 0.000 1.050 234 K CA 3.494 59.794 56.287 0.022 0.000 0.935 234 K CB -0.314 32.194 32.500 0.014 0.000 0.715 234 K HN -0.461 7.830 8.250 0.068 0.000 0.439 235 E N 0.106 120.289 120.200 -0.029 0.000 2.106 235 E HA -0.175 4.135 4.350 -0.067 0.000 0.192 235 E C 1.671 178.238 176.600 -0.056 0.000 0.984 235 E CA 2.648 59.000 56.400 -0.080 0.000 0.806 235 E CB 0.151 29.739 29.700 -0.187 0.000 0.750 235 E HN -0.119 8.228 8.360 -0.022 0.000 0.458 236 T N -5.547 108.997 114.554 -0.017 0.000 3.148 236 T HA -0.063 4.285 4.350 -0.002 0.000 0.253 236 T C -0.269 174.451 174.700 0.034 0.000 1.134 236 T CA 0.128 62.241 62.100 0.021 0.000 1.051 236 T CB 0.394 69.315 68.868 0.089 0.000 0.959 236 T HN -0.156 7.978 8.240 0.006 0.110 0.525 237 N N -0.341 118.374 118.700 0.026 0.000 2.725 237 N HA -0.386 4.369 4.740 0.026 0.000 0.251 237 N C -1.629 173.908 175.510 0.045 0.000 1.031 237 N CA 1.196 54.264 53.050 0.030 0.000 0.720 237 N CB -1.078 37.422 38.487 0.021 0.000 0.930 237 N HN -0.538 7.643 8.380 0.017 0.210 0.543 238 V N -1.394 118.554 119.914 0.056 0.000 2.435 238 V HA 0.090 4.249 4.120 0.065 0.000 0.290 238 V C -0.281 175.847 176.094 0.058 0.000 1.030 238 V CA -0.867 61.472 62.300 0.064 0.000 0.881 238 V CB 0.905 32.775 31.823 0.078 0.000 0.983 238 V HN -0.005 8.220 8.190 0.058 0.000 0.445 239 S N 3.522 119.258 115.700 0.062 0.000 2.523 239 S HA 0.107 4.606 4.470 0.048 0.000 0.217 239 S C -0.262 174.380 174.600 0.070 0.000 0.996 239 S CA 0.255 58.490 58.200 0.059 0.000 0.921 239 S CB 1.806 65.042 63.200 0.060 0.000 0.829 239 S HN 0.225 8.575 8.310 0.067 0.000 0.495 240 R N 0.356 120.904 120.500 0.080 0.000 2.673 240 R HA 0.616 5.146 4.340 0.101 -0.129 0.281 240 R C -2.618 173.727 176.300 0.074 0.000 0.991 240 R CA -0.421 55.741 56.100 0.103 0.000 0.896 240 R CB 4.348 34.733 30.300 0.141 0.000 1.201 240 R HN -0.797 7.471 8.270 0.076 0.048 0.457 241 I N 1.907 122.516 120.570 0.065 0.000 2.499 241 I HA 0.353 4.656 4.170 0.014 -0.124 0.288 241 I C -1.983 174.153 176.117 0.032 0.000 1.048 241 I CA -0.757 60.556 61.300 0.021 0.000 1.062 241 I CB 3.951 41.944 38.000 -0.012 0.000 1.238 241 I HN 0.771 9.025 8.210 0.073 0.000 0.426 242 I N 6.678 127.238 120.570 -0.017 0.000 2.406 242 I HA 0.271 4.602 4.170 0.062 -0.124 0.290 242 I C -1.675 174.366 176.117 -0.126 0.000 0.999 242 I CA -1.149 60.135 61.300 -0.026 0.000 1.124 242 I CB 2.686 40.650 38.000 -0.060 0.000 1.289 242 I HN 0.483 8.664 8.210 -0.050 0.000 0.441 243 V N 7.424 127.283 119.914 -0.093 0.000 2.407 243 V HA 0.141 4.124 4.120 -0.228 0.000 0.278 243 V C -1.434 174.589 176.094 -0.118 0.000 1.037 243 V CA -0.960 61.255 62.300 -0.141 0.000 0.900 243 V CB 1.215 32.987 31.823 -0.084 0.000 0.983 243 V HN 0.948 9.003 8.190 -0.030 0.117 0.459 244 V N 8.561 128.375 119.914 -0.166 0.000 2.293 244 V HA 0.626 4.980 4.120 0.002 -0.233 0.275 244 V C -1.422 174.703 176.094 0.052 0.000 1.021 244 V CA -0.842 61.450 62.300 -0.014 0.000 0.815 244 V CB 0.596 32.489 31.823 0.117 0.000 1.025 244 V HN -0.028 7.981 8.190 -0.302 0.000 0.448 245 S N 4.979 120.698 115.700 0.031 0.000 2.582 245 S HA 0.273 4.775 4.470 0.053 0.000 0.287 245 S C -1.101 173.509 174.600 0.017 0.000 1.146 245 S CA -0.800 57.419 58.200 0.032 0.000 0.941 245 S CB 1.742 64.951 63.200 0.015 0.000 1.115 245 S HN -0.134 8.186 8.310 0.017 0.000 0.458 246 D N 8.263 128.672 120.400 0.015 0.000 2.183 246 D HA -0.230 4.415 4.640 0.008 0.000 0.203 246 D C 1.675 177.976 176.300 0.002 0.000 0.969 246 D CA 3.009 57.013 54.000 0.007 0.000 0.842 246 D CB -0.059 40.744 40.800 0.004 0.000 0.957 246 D HN 0.652 9.034 8.370 0.019 0.000 0.484 247 E N -0.952 119.248 120.200 0.001 0.000 2.047 247 E HA -0.260 4.087 4.350 -0.004 0.000 0.191 247 E C 1.607 178.205 176.600 -0.004 0.000 0.987 247 E CA 2.377 58.775 56.400 -0.003 0.000 0.799 247 E CB -0.048 29.649 29.700 -0.006 0.000 0.752 247 E HN -0.406 7.956 8.360 0.003 0.000 0.449 248 V N -1.422 118.490 119.914 -0.004 0.000 2.379 248 V HA -0.250 3.865 4.120 -0.008 0.000 0.245 248 V C 2.189 178.281 176.094 -0.004 0.000 1.044 248 V CA 2.249 64.545 62.300 -0.007 0.000 1.036 248 V CB -0.326 31.490 31.823 -0.011 0.000 0.664 248 V HN -0.786 7.402 8.190 -0.002 0.000 0.453 249 A N 0.010 122.830 122.820 -0.001 0.000 2.024 249 A HA -0.292 4.029 4.320 0.002 0.000 0.220 249 A C 0.394 177.979 177.584 0.002 0.000 1.164 249 A CA 2.529 54.567 52.037 0.002 0.000 0.643 249 A CB -0.593 18.410 19.000 0.005 0.000 0.806 249 A HN -0.205 7.945 8.150 -0.000 0.000 0.451 250 A N -4.735 118.085 122.820 0.000 0.000 2.208 250 A HA 0.071 4.391 4.320 0.001 0.000 0.209 250 A C -0.567 177.017 177.584 -0.001 0.000 1.161 250 A CA -0.020 52.017 52.037 -0.000 0.000 0.782 250 A CB 0.392 19.391 19.000 -0.001 0.000 0.816 250 A HN -0.643 7.365 8.150 -0.001 0.142 0.477 251 D N -0.244 120.155 120.400 -0.002 0.000 2.467 251 D HA 0.265 4.903 4.640 -0.002 0.000 0.220 251 D C 0.406 176.704 176.300 -0.002 0.000 1.103 251 D CA -1.403 52.595 54.000 -0.003 0.000 0.886 251 D CB -0.178 40.619 40.800 -0.004 0.000 1.025 251 D HN -0.163 7.992 8.370 -0.002 0.215 0.514 252 T N 2.722 117.275 114.554 -0.001 0.000 2.867 252 T HA -0.331 4.020 4.350 0.001 0.000 0.268 252 T C 1.594 176.293 174.700 -0.002 0.000 1.057 252 T CA 3.162 65.262 62.100 -0.000 0.000 1.136 252 T CB 0.134 69.003 68.868 0.001 0.000 0.874 252 T HN -0.054 8.186 8.240 -0.001 0.000 0.466 253 V N 1.952 121.864 119.914 -0.002 0.000 2.307 253 V HA -0.466 3.653 4.120 -0.002 0.000 0.245 253 V C 1.421 177.512 176.094 -0.004 0.000 1.045 253 V CA 4.359 66.657 62.300 -0.003 0.000 1.024 253 V CB -0.228 31.594 31.823 -0.002 0.000 0.651 253 V HN -0.357 7.935 8.190 -0.002 -0.103 0.449 254 R N -1.166 119.331 120.500 -0.005 0.000 2.081 254 R HA -0.362 3.974 4.340 -0.007 0.000 0.235 254 R C 1.645 177.939 176.300 -0.010 0.000 1.131 254 R CA 3.342 59.437 56.100 -0.007 0.000 0.960 254 R CB -0.250 30.046 30.300 -0.008 0.000 0.856 254 R HN -0.596 8.081 8.270 -0.004 -0.410 0.436 255 K N -1.514 118.881 120.400 -0.008 0.000 2.063 255 K HA -0.316 3.995 4.320 -0.014 0.000 0.208 255 K C 2.156 178.749 176.600 -0.012 0.000 1.048 255 K CA 3.578 59.859 56.287 -0.010 0.000 0.928 255 K CB -0.273 32.224 32.500 -0.005 0.000 0.713 255 K HN -0.257 7.989 8.250 -0.006 0.000 0.442 256 T N 2.663 117.212 114.554 -0.008 0.000 2.708 256 T HA -0.335 4.010 4.350 -0.010 0.000 0.266 256 T C 1.998 176.691 174.700 -0.012 0.000 1.037 256 T CA 4.895 66.989 62.100 -0.009 0.000 1.146 256 T CB -0.035 68.829 68.868 -0.005 0.000 0.865 256 T HN -0.454 7.777 8.240 -0.006 0.006 0.435 257 L N 0.925 122.142 121.223 -0.010 0.000 2.046 257 L HA -0.392 3.942 4.340 -0.010 0.000 0.208 257 L C 2.090 178.951 176.870 -0.015 0.000 1.077 257 L CA 3.417 58.251 54.840 -0.010 0.000 0.747 257 L CB -0.340 41.714 42.059 -0.008 0.000 0.896 257 L HN -0.505 7.720 8.230 -0.009 0.000 0.432 258 L N -3.140 118.072 121.223 -0.018 0.000 2.046 258 L HA -0.352 3.975 4.340 -0.021 0.000 0.208 258 L C 2.565 179.414 176.870 -0.035 0.000 1.077 258 L CA 3.025 57.850 54.840 -0.025 0.000 0.747 258 L CB -0.345 41.697 42.059 -0.029 0.000 0.896 258 L HN 0.203 8.423 8.230 -0.017 0.000 0.432 259 T N -4.106 110.426 114.554 -0.038 0.000 2.867 259 T HA -0.300 4.006 4.350 -0.073 0.000 0.268 259 T C 2.229 176.906 174.700 -0.039 0.000 1.057 259 T CA 2.907 64.977 62.100 -0.050 0.000 1.136 259 T CB -0.255 68.587 68.868 -0.044 0.000 0.874 259 T HN -0.072 8.150 8.240 -0.030 0.000 0.466 260 Q N 1.181 120.965 119.800 -0.026 0.000 2.389 260 Q HA -0.021 4.307 4.340 -0.020 0.000 0.204 260 Q C 1.032 177.021 176.000 -0.018 0.000 0.944 260 Q CA 2.101 57.892 55.803 -0.019 0.000 0.908 260 Q CB 0.482 29.213 28.738 -0.013 0.000 1.002 260 Q HN -0.175 7.972 8.270 -0.023 0.110 0.493 261 V N -7.421 112.481 119.914 -0.020 0.000 3.271 261 V HA 0.311 4.423 4.120 -0.013 0.000 0.327 261 V C -0.836 175.245 176.094 -0.021 0.000 1.389 261 V CA -1.378 60.912 62.300 -0.016 0.000 1.156 261 V CB -0.483 31.332 31.823 -0.012 0.000 1.103 261 V HN -0.632 7.398 8.190 -0.023 0.146 0.453 262 A N 3.161 125.963 122.820 -0.031 0.000 2.522 262 A HA 0.095 4.392 4.320 -0.038 0.000 0.256 262 A C -1.689 175.880 177.584 -0.025 0.000 1.086 262 A CA -1.439 50.575 52.037 -0.039 0.000 0.763 262 A CB -0.850 18.111 19.000 -0.064 0.000 1.024 262 A HN -0.883 7.073 8.150 -0.034 0.173 0.502 263 P HA 0.017 4.435 4.420 -0.003 0.000 0.264 263 P C -1.997 175.300 177.300 -0.004 0.000 1.173 263 P CA -0.984 62.113 63.100 -0.004 0.000 0.761 263 P CB -0.475 31.228 31.700 0.006 0.000 0.794 264 P HA -0.091 4.327 4.420 -0.002 0.000 0.264 264 P C 0.920 178.223 177.300 0.006 0.000 1.193 264 P CA 0.636 63.736 63.100 0.001 0.000 0.763 264 P CB 0.325 32.026 31.700 0.003 0.000 0.810 265 G N 2.555 111.359 108.800 0.006 0.000 2.212 265 G HA2 -0.256 3.713 3.960 0.014 0.000 0.266 265 G HA3 -0.256 3.713 3.960 0.015 0.000 0.266 265 G C -0.850 174.060 174.900 0.016 0.000 0.978 265 G CA -0.055 45.053 45.100 0.013 0.000 0.632 265 G HN 0.263 8.555 8.290 0.003 0.000 0.537 266 V N 1.633 121.552 119.914 0.008 0.000 2.513 266 V HA 0.163 4.477 4.120 0.022 -0.181 0.299 266 V C -0.749 175.332 176.094 -0.023 0.000 1.035 266 V CA -1.534 60.770 62.300 0.006 0.000 0.889 266 V CB 1.921 33.749 31.823 0.008 0.000 0.988 266 V HN -0.411 7.673 8.190 0.002 0.107 0.440 267 T N 4.113 118.648 114.554 -0.031 0.000 2.829 267 T HA 0.297 4.561 4.350 -0.143 0.000 0.282 267 T C -1.517 173.030 174.700 -0.255 0.000 0.990 267 T CA -1.497 60.519 62.100 -0.140 0.000 1.028 267 T CB 1.435 70.257 68.868 -0.077 0.000 0.951 267 T HN 0.183 8.429 8.240 0.010 0.000 0.460 268 A N 4.543 127.153 122.820 -0.351 0.000 2.318 268 A HA 0.625 5.003 4.320 -0.185 -0.168 0.324 268 A C -1.129 176.169 177.584 -0.475 0.000 1.170 268 A CA -1.446 50.417 52.037 -0.290 0.000 0.810 268 A CB 2.097 21.007 19.000 -0.151 0.000 1.198 268 A HN 0.366 8.326 8.150 -0.318 0.000 0.484 269 H N 2.416 121.465 119.070 -0.035 0.000 2.679 269 H HA 0.369 4.912 4.556 -0.022 0.000 0.367 269 H C -1.508 173.793 175.328 -0.046 0.000 1.162 269 H CA -1.090 54.937 56.048 -0.036 0.000 1.181 269 H CB 3.733 33.467 29.762 -0.046 0.000 1.693 269 H HN 0.771 9.026 8.280 -0.042 0.000 0.538 270 V N 2.976 122.945 119.914 0.093 0.000 2.443 270 V HA 0.305 4.559 4.120 0.009 -0.128 0.293 270 V C -1.434 174.677 176.094 0.029 0.000 1.021 270 V CA -0.878 61.441 62.300 0.031 0.000 0.848 270 V CB 1.059 32.889 31.823 0.012 0.000 0.998 270 V HN 0.322 8.590 8.190 0.129 0.000 0.424 271 V N 3.177 123.097 119.914 0.011 0.000 3.181 271 V HA 0.594 4.721 4.120 0.012 0.000 0.308 271 V C -2.450 173.650 176.094 0.010 0.000 1.214 271 V CA -3.390 58.915 62.300 0.008 0.000 1.053 271 V CB 3.096 34.916 31.823 -0.004 0.000 1.069 271 V HN 0.728 8.917 8.190 -0.001 0.000 0.441 272 D N -1.382 119.026 120.400 0.014 0.000 2.388 272 D HA 0.241 4.936 4.640 0.023 -0.041 0.254 272 D C 1.390 177.708 176.300 0.031 0.000 1.111 272 D CA -1.296 52.717 54.000 0.020 0.000 0.993 272 D CB 1.592 42.400 40.800 0.013 0.000 1.118 272 D HN -0.112 8.264 8.370 0.011 0.000 0.502 273 V N -0.108 119.829 119.914 0.038 0.000 2.332 273 V HA -0.497 3.669 4.120 0.076 0.000 0.248 273 V C 1.627 177.734 176.094 0.021 0.000 1.055 273 V CA 4.959 67.284 62.300 0.043 0.000 1.038 273 V CB -0.347 31.491 31.823 0.024 0.000 0.651 273 V HN -0.216 8.152 8.190 0.034 -0.157 0.450 274 A N -1.210 121.616 122.820 0.010 0.000 1.902 274 A HA -0.295 4.025 4.320 -0.001 0.000 0.217 274 A C 1.923 179.512 177.584 0.009 0.000 1.181 274 A CA 3.044 55.083 52.037 0.004 0.000 0.623 274 A CB -0.760 18.241 19.000 0.001 0.000 0.818 274 A HN -0.092 8.063 8.150 0.009 0.000 0.443 275 K N -1.242 119.164 120.400 0.011 0.000 2.097 275 K HA -0.271 4.054 4.320 0.008 0.000 0.205 275 K C 1.979 178.586 176.600 0.011 0.000 1.050 275 K CA 2.728 59.020 56.287 0.009 0.000 0.938 275 K CB 0.161 32.665 32.500 0.006 0.000 0.718 275 K HN 0.556 9.519 8.250 0.011 -0.706 0.442 276 M N 0.621 120.233 119.600 0.020 0.000 2.117 276 M HA -0.305 4.178 4.480 0.006 0.000 0.262 276 M C 1.543 177.872 176.300 0.048 0.000 1.065 276 M CA 2.156 57.473 55.300 0.029 0.000 1.114 276 M CB -0.565 32.071 32.600 0.060 0.000 1.361 276 M HN 0.271 8.376 8.290 0.024 0.199 0.408 277 I N -1.189 119.403 120.570 0.036 0.000 2.361 277 I HA -0.485 3.705 4.170 0.033 0.000 0.251 277 I C 1.211 177.365 176.117 0.062 0.000 1.133 277 I CA 3.489 64.810 61.300 0.035 0.000 1.413 277 I CB -0.083 37.917 38.000 0.001 0.000 1.073 277 I HN -0.499 7.726 8.210 0.025 0.000 0.424 278 R N -1.840 118.682 120.500 0.038 0.000 2.090 278 R HA -0.250 4.105 4.340 0.024 0.000 0.228 278 R C 1.583 177.905 176.300 0.038 0.000 1.110 278 R CA 2.685 58.803 56.100 0.030 0.000 0.973 278 R CB -0.107 30.203 30.300 0.016 0.000 0.869 278 R HN -0.751 7.423 8.270 0.026 0.111 0.440 279 V N -2.496 117.436 119.914 0.030 0.000 2.343 279 V HA -0.365 3.779 4.120 0.040 0.000 0.247 279 V C 1.807 177.914 176.094 0.023 0.000 1.051 279 V CA 3.653 65.954 62.300 0.002 0.000 1.036 279 V CB 0.326 32.085 31.823 -0.106 0.000 0.654 279 V HN -0.340 7.782 8.190 0.023 0.082 0.451 280 Y N -0.315 119.950 120.300 -0.057 0.000 2.293 280 Y HA -0.365 4.179 4.550 -0.010 0.000 0.291 280 Y C 0.687 176.540 175.900 -0.078 0.000 1.137 280 Y CA 3.041 61.119 58.100 -0.036 0.000 1.202 280 Y CB 0.335 38.776 38.460 -0.032 0.000 0.990 280 Y HN -0.226 8.151 8.280 0.166 0.003 0.537 281 N N -2.075 116.646 118.700 0.036 0.000 2.575 281 N HA -0.172 4.395 4.740 -0.289 0.000 0.192 281 N C -0.749 174.647 175.510 -0.189 0.000 1.200 281 N CA 1.095 54.059 53.050 -0.142 0.000 0.897 281 N CB -0.110 38.346 38.487 -0.053 0.000 0.990 281 N HN -0.603 7.719 8.380 0.112 0.125 0.449 282 N N 0.815 119.458 118.700 -0.095 0.000 2.446 282 N HA 0.414 5.143 4.740 -0.018 0.000 0.265 282 N C -1.336 174.204 175.510 0.049 0.000 0.975 282 N CA -3.214 49.838 53.050 0.002 0.000 0.928 282 N CB 1.518 40.061 38.487 0.093 0.000 1.160 282 N HN -0.598 7.523 8.380 -0.073 0.215 0.495 283 P HA -0.074 4.500 4.420 0.257 0.000 0.239 283 P C 0.867 178.172 177.300 0.008 0.000 1.184 283 P CA 0.850 64.044 63.100 0.157 0.000 0.760 283 P CB -0.243 31.568 31.700 0.185 0.000 0.884 284 K N 0.478 120.829 120.400 -0.081 0.000 2.280 284 K HA -0.254 3.930 4.320 -0.226 0.000 0.202 284 K C 0.616 176.925 176.600 -0.484 0.000 1.047 284 K CA 2.446 58.542 56.287 -0.318 0.000 0.942 284 K CB -0.048 32.159 32.500 -0.488 0.000 0.739 284 K HN 0.381 8.914 8.250 -0.028 -0.300 0.457 285 Y N -4.354 115.925 120.300 -0.035 0.000 2.607 285 Y HA 0.015 4.552 4.550 -0.021 0.000 0.266 285 Y C -1.199 174.683 175.900 -0.030 0.000 1.178 285 Y CA -1.862 56.218 58.100 -0.033 0.000 1.226 285 Y CB -0.394 38.039 38.460 -0.045 0.000 1.144 285 Y HN -0.725 7.566 8.280 0.080 0.037 0.528 286 A N 0.406 123.260 122.820 0.056 0.000 2.565 286 A HA -0.280 4.211 4.320 0.035 -0.151 0.237 286 A C 0.809 178.407 177.584 0.022 0.000 1.053 286 A CA 1.478 53.530 52.037 0.025 0.000 0.755 286 A CB -0.606 18.381 19.000 -0.021 0.000 0.980 286 A HN 0.017 7.967 8.150 0.015 0.209 0.506 287 G N 5.030 113.846 108.800 0.026 0.000 2.435 287 G HA2 -0.513 3.464 3.960 0.027 0.000 0.245 287 G HA3 -0.513 3.456 3.960 0.015 0.000 0.245 287 G C -0.517 174.417 174.900 0.056 0.000 1.073 287 G CA 0.601 45.718 45.100 0.030 0.000 0.638 287 G HN 0.410 8.715 8.290 0.024 0.000 0.521 288 E N 2.568 122.816 120.200 0.080 0.000 2.502 288 E HA -0.177 4.224 4.350 0.087 0.000 0.261 288 E C -0.413 176.250 176.600 0.105 0.000 0.974 288 E CA 0.653 57.118 56.400 0.108 0.000 0.936 288 E CB 0.427 30.240 29.700 0.189 0.000 0.926 288 E HN -0.365 7.816 8.360 0.080 0.227 0.459 289 R N 3.639 124.195 120.500 0.092 0.000 2.207 289 R HA 0.591 5.208 4.340 0.093 -0.221 0.334 289 R C -0.952 175.400 176.300 0.088 0.000 1.013 289 R CA -0.467 55.685 56.100 0.087 0.000 0.858 289 R CB 0.913 31.257 30.300 0.073 0.000 1.094 289 R HN 0.405 8.727 8.270 0.086 0.000 0.457 290 V N 3.143 123.109 119.914 0.086 0.000 2.769 290 V HA 0.408 4.699 4.120 0.067 -0.131 0.312 290 V C -1.410 174.723 176.094 0.065 0.000 1.061 290 V CA -2.152 60.188 62.300 0.066 0.000 0.931 290 V CB 3.443 35.285 31.823 0.032 0.000 1.010 290 V HN -0.104 8.145 8.190 0.097 0.000 0.433 291 M N 5.295 124.923 119.600 0.047 0.000 2.238 291 M HA 0.565 5.245 4.480 0.069 -0.158 0.350 291 M C -2.032 174.248 176.300 -0.034 0.000 1.138 291 M CA -1.177 54.147 55.300 0.039 0.000 1.040 291 M CB 2.883 35.515 32.600 0.053 0.000 1.639 291 M HN -0.165 8.150 8.290 0.042 0.000 0.451 292 L N 4.837 126.025 121.223 -0.058 0.000 2.282 292 L HA 0.445 4.713 4.340 -0.324 -0.122 0.288 292 L C -1.449 175.116 176.870 -0.508 0.000 1.033 292 L CA -1.139 53.524 54.840 -0.294 0.000 0.807 292 L CB 0.909 42.895 42.059 -0.121 0.000 1.209 292 L HN 0.518 8.762 8.230 0.023 0.000 0.423 293 L N 1.219 122.030 121.223 -0.686 0.000 2.296 293 L HA 0.728 5.082 4.340 -0.335 -0.214 0.286 293 L C -0.949 175.455 176.870 -0.776 0.000 1.023 293 L CA -1.194 53.334 54.840 -0.521 0.000 0.812 293 L CB 1.544 43.441 42.059 -0.270 0.000 1.223 293 L HN 0.046 7.893 8.230 -0.638 0.000 0.421 294 F N 0.308 120.240 119.950 -0.030 0.000 2.611 294 F HA 0.557 5.063 4.527 -0.035 0.000 0.324 294 F C 0.409 176.182 175.800 -0.045 0.000 1.061 294 F CA -1.683 56.296 58.000 -0.037 0.000 0.954 294 F CB 4.139 43.117 39.000 -0.038 0.000 1.301 294 F HN 0.108 8.361 8.300 -0.078 0.000 0.482 295 T N -2.996 111.659 114.554 0.169 0.000 2.990 295 T HA 0.112 4.488 4.350 0.031 -0.008 0.250 295 T C -1.299 173.428 174.700 0.044 0.000 1.041 295 T CA -0.962 61.174 62.100 0.060 0.000 1.010 295 T CB 1.239 70.124 68.868 0.028 0.000 1.003 295 T HN 0.675 9.050 8.240 0.224 0.000 0.499 296 N N -1.566 117.160 118.700 0.043 0.000 2.367 296 N HA 0.179 4.907 4.740 -0.021 0.000 0.278 296 N C -1.693 173.739 175.510 -0.130 0.000 1.117 296 N CA -2.535 50.493 53.050 -0.036 0.000 0.867 296 N CB 0.088 38.543 38.487 -0.054 0.000 1.649 296 N HN -0.942 7.495 8.380 0.095 0.000 0.479 297 P HA -0.124 4.063 4.420 -0.389 0.000 0.228 297 P C 0.645 177.709 177.300 -0.392 0.000 1.151 297 P CA 2.265 65.095 63.100 -0.450 0.000 0.770 297 P CB 0.255 31.353 31.700 -1.004 0.000 0.786 298 T N 0.377 114.761 114.554 -0.285 0.000 2.746 298 T HA -0.314 3.897 4.350 -0.231 0.000 0.267 298 T C 1.455 176.021 174.700 -0.224 0.000 1.039 298 T CA 5.655 67.622 62.100 -0.223 0.000 1.142 298 T CB -0.473 68.304 68.868 -0.151 0.000 0.866 298 T HN 0.096 8.121 8.240 -0.238 0.072 0.444 299 D N 0.484 120.749 120.400 -0.225 0.000 2.264 299 D HA -0.124 4.417 4.640 -0.164 0.000 0.208 299 D C 1.882 177.908 176.300 -0.457 0.000 0.966 299 D CA 3.275 57.132 54.000 -0.238 0.000 0.864 299 D CB -0.315 40.418 40.800 -0.112 0.000 0.933 299 D HN -0.457 8.039 8.370 -0.194 -0.242 0.499 300 V N 0.106 119.664 119.914 -0.593 0.000 2.379 300 V HA -0.362 3.184 4.120 -0.956 0.000 0.245 300 V C 1.421 177.288 176.094 -0.378 0.000 1.044 300 V CA 4.232 66.127 62.300 -0.674 0.000 1.036 300 V CB 0.184 31.653 31.823 -0.591 0.000 0.664 300 V HN -0.948 6.784 8.190 -0.490 0.164 0.453 301 E N 0.109 120.131 120.200 -0.297 0.000 2.110 301 E HA -0.499 3.741 4.350 -0.182 0.000 0.193 301 E C 2.047 178.544 176.600 -0.173 0.000 0.988 301 E CA 3.530 59.807 56.400 -0.204 0.000 0.804 301 E CB -0.151 29.441 29.700 -0.180 0.000 0.745 301 E HN -0.477 7.691 8.360 -0.320 0.000 0.458 302 R N -1.323 119.069 120.500 -0.180 0.000 2.081 302 R HA -0.275 3.999 4.340 -0.110 0.000 0.235 302 R C 2.659 178.880 176.300 -0.132 0.000 1.131 302 R CA 3.362 59.381 56.100 -0.134 0.000 0.960 302 R CB -0.078 30.151 30.300 -0.118 0.000 0.856 302 R HN -0.585 7.544 8.270 -0.212 0.014 0.436 303 L N -0.959 120.162 121.223 -0.170 0.000 2.046 303 L HA -0.333 3.939 4.340 -0.114 0.000 0.208 303 L C 1.984 178.762 176.870 -0.153 0.000 1.077 303 L CA 3.770 58.521 54.840 -0.150 0.000 0.747 303 L CB -0.130 41.833 42.059 -0.160 0.000 0.896 303 L HN -0.585 7.430 8.230 -0.228 0.078 0.432 304 V N 0.539 120.359 119.914 -0.156 0.000 2.343 304 V HA -0.520 3.748 4.120 -0.132 -0.226 0.247 304 V C 3.009 179.043 176.094 -0.100 0.000 1.051 304 V CA 4.102 66.326 62.300 -0.126 0.000 1.036 304 V CB -0.231 31.523 31.823 -0.114 0.000 0.654 304 V HN -0.245 7.759 8.190 -0.180 0.078 0.451 305 E N -0.103 120.040 120.200 -0.094 0.000 2.153 305 E HA -0.290 4.023 4.350 -0.061 0.000 0.194 305 E C 1.728 178.289 176.600 -0.065 0.000 0.988 305 E CA 2.260 58.618 56.400 -0.071 0.000 0.811 305 E CB -0.202 29.457 29.700 -0.069 0.000 0.746 305 E HN -0.044 8.252 8.360 -0.107 0.000 0.466 306 G N -4.394 104.360 108.800 -0.077 0.000 2.776 306 G HA2 -0.100 3.830 3.960 -0.050 0.000 0.209 306 G HA3 -0.100 3.817 3.960 -0.071 0.000 0.209 306 G C 0.028 174.885 174.900 -0.071 0.000 1.145 306 G CA 0.089 45.149 45.100 -0.067 0.000 0.791 306 G HN -0.484 7.624 8.290 -0.092 0.127 0.530 307 G N -0.242 108.511 108.800 -0.078 0.000 2.131 307 G HA2 -0.391 3.540 3.960 -0.048 0.000 0.223 307 G HA3 -0.391 3.543 3.960 -0.042 0.000 0.223 307 G C -0.335 174.489 174.900 -0.126 0.000 0.990 307 G CA -0.261 44.800 45.100 -0.066 0.000 0.671 307 G HN -0.174 7.840 8.290 -0.081 0.227 0.521 308 V N 0.696 120.490 119.914 -0.200 0.000 2.614 308 V HA -0.088 3.680 4.120 -0.586 0.000 0.291 308 V C -0.360 175.608 176.094 -0.211 0.000 1.049 308 V CA 0.168 62.254 62.300 -0.357 0.000 1.038 308 V CB 0.621 32.230 31.823 -0.356 0.000 0.980 308 V HN -0.432 7.626 8.190 -0.165 0.033 0.481 309 K N 7.336 127.622 120.400 -0.189 0.000 2.234 309 K HA 0.237 4.531 4.320 -0.044 0.000 0.277 309 K C -1.313 175.269 176.600 -0.030 0.000 1.038 309 K CA -0.551 55.704 56.287 -0.053 0.000 0.888 309 K CB 0.883 33.401 32.500 0.029 0.000 1.091 309 K HN 0.214 8.283 8.250 -0.301 0.000 0.467 310 I N 4.801 125.361 120.570 -0.017 0.000 2.466 310 I HA 0.223 4.412 4.170 0.032 0.000 0.289 310 I C -0.242 175.891 176.117 0.026 0.000 1.026 310 I CA -0.645 60.661 61.300 0.010 0.000 1.078 310 I CB 2.495 40.488 38.000 -0.011 0.000 1.249 310 I HN 0.352 8.548 8.210 -0.023 0.000 0.429 311 T N 2.460 117.040 114.554 0.045 0.000 3.009 311 T HA 0.028 4.399 4.350 0.036 0.000 0.258 311 T C 0.112 174.842 174.700 0.050 0.000 1.063 311 T CA 0.611 62.738 62.100 0.044 0.000 1.139 311 T CB 0.555 69.452 68.868 0.049 0.000 0.890 311 T HN 0.184 8.458 8.240 0.056 0.000 0.471 312 S N -0.642 115.096 115.700 0.063 0.000 2.547 312 S HA 0.532 5.209 4.470 0.069 -0.165 0.270 312 S C -1.688 172.971 174.600 0.098 0.000 1.150 312 S CA -0.377 57.868 58.200 0.075 0.000 0.850 312 S CB 3.880 67.124 63.200 0.073 0.000 1.118 312 S HN -0.734 7.617 8.310 0.069 0.000 0.461 313 V N 1.186 121.169 119.914 0.114 0.000 2.540 313 V HA 0.166 4.377 4.120 0.151 0.000 0.302 313 V C -2.285 173.906 176.094 0.163 0.000 1.035 313 V CA -1.848 60.540 62.300 0.147 0.000 0.873 313 V CB 2.913 34.831 31.823 0.158 0.000 0.992 313 V HN 0.741 8.996 8.190 0.109 0.000 0.428 314 N N 5.893 124.700 118.700 0.179 0.000 2.408 314 N HA 0.480 5.497 4.740 0.155 -0.185 0.280 314 N C -1.036 174.563 175.510 0.149 0.000 1.002 314 N CA -1.639 51.518 53.050 0.178 0.000 0.907 314 N CB 2.777 41.414 38.487 0.252 0.000 1.161 314 N HN 0.218 8.711 8.380 0.189 0.000 0.488 315 V N 5.372 125.355 119.914 0.115 0.000 2.353 315 V HA 0.098 4.289 4.120 0.119 0.000 0.264 315 V C -0.582 175.531 176.094 0.031 0.000 1.049 315 V CA -0.047 62.304 62.300 0.084 0.000 0.896 315 V CB -0.775 31.070 31.823 0.037 0.000 1.025 315 V HN 0.330 8.579 8.190 0.100 0.000 0.475 316 G N 7.509 116.288 108.800 -0.035 0.000 2.417 316 G HA2 0.148 4.191 3.960 -0.132 0.000 0.212 316 G HA3 0.148 3.996 3.960 -0.236 -0.030 0.212 316 G C -1.260 173.589 174.900 -0.084 0.000 1.187 316 G CA 0.596 45.617 45.100 -0.133 0.000 0.804 316 G HN 0.157 8.435 8.290 -0.019 0.000 0.534 317 G N -3.086 105.659 108.800 -0.093 0.000 2.616 317 G HA2 0.524 4.465 3.960 -0.032 0.000 0.294 317 G HA3 0.524 4.400 3.960 -0.141 0.000 0.294 317 G C -2.986 171.878 174.900 -0.060 0.000 1.489 317 G CA 0.414 45.465 45.100 -0.082 0.000 0.836 317 G HN -0.426 7.812 8.290 -0.086 0.000 0.527 318 M N 0.305 119.894 119.600 -0.018 0.000 2.183 318 M HA 0.350 4.818 4.480 -0.020 0.000 0.277 318 M C -1.259 175.054 176.300 0.022 0.000 0.995 318 M CA -0.680 54.622 55.300 0.002 0.000 0.969 318 M CB 4.256 36.879 32.600 0.039 0.000 1.659 318 M HN 0.347 8.635 8.290 -0.003 0.000 0.462 319 A N 5.123 127.946 122.820 0.005 0.000 2.566 319 A HA -0.174 4.180 4.320 0.058 0.000 0.245 319 A C -0.908 176.718 177.584 0.069 0.000 1.056 319 A CA 0.767 52.827 52.037 0.038 0.000 0.757 319 A CB 0.075 19.081 19.000 0.009 0.000 0.979 319 A HN 0.213 8.351 8.150 -0.020 0.000 0.508 320 F N 3.268 123.213 119.950 -0.008 0.000 2.485 320 F HA -0.075 4.453 4.527 0.001 0.000 0.327 320 F C -0.247 175.552 175.800 -0.002 0.000 1.203 320 F CA 0.911 58.910 58.000 -0.002 0.000 1.295 320 F CB 1.171 40.170 39.000 -0.001 0.000 1.191 320 F HN -0.174 8.285 8.300 0.265 0.000 0.588 321 R N 3.317 122.857 120.500 -1.600 0.000 2.690 321 R HA 0.132 4.169 4.340 -0.505 0.000 0.269 321 R C -1.733 173.895 176.300 -1.119 0.000 1.037 321 R CA -0.918 54.615 56.100 -0.945 0.000 0.877 321 R CB 3.288 33.342 30.300 -0.410 0.000 1.255 321 R HN 0.086 6.814 8.270 -2.571 0.000 0.467 322 Q N 2.618 122.163 119.800 -0.426 0.000 2.337 322 Q HA -0.115 4.180 4.340 -0.075 0.000 0.270 322 Q C 0.957 176.852 176.000 -0.175 0.000 1.002 322 Q CA 1.963 57.660 55.803 -0.176 0.000 0.888 322 Q CB -0.116 28.606 28.738 -0.027 0.000 1.222 322 Q HN 0.440 8.563 8.270 -0.245 0.000 0.400 323 G N 2.218 110.961 108.800 -0.096 0.000 2.213 323 G HA2 -0.380 3.565 3.960 -0.026 0.000 0.236 323 G HA3 -0.380 3.536 3.960 -0.074 0.000 0.236 323 G C -0.720 174.129 174.900 -0.085 0.000 0.991 323 G CA -0.330 44.729 45.100 -0.068 0.000 0.629 323 G HN 0.474 8.748 8.290 -0.027 0.000 0.517 324 K N 0.314 120.610 120.400 -0.173 0.000 2.139 324 K HA 0.340 4.616 4.320 -0.072 0.000 0.243 324 K C -1.036 175.571 176.600 0.010 0.000 0.983 324 K CA -0.817 55.390 56.287 -0.133 0.000 0.890 324 K CB 1.724 34.064 32.500 -0.267 0.000 1.090 324 K HN -0.525 7.453 8.250 -0.300 0.092 0.445 325 T N 3.371 117.963 114.554 0.063 0.000 2.824 325 T HA 0.213 4.670 4.350 0.179 0.000 0.280 325 T C -1.355 173.447 174.700 0.171 0.000 0.995 325 T CA -0.761 61.417 62.100 0.131 0.000 1.009 325 T CB 1.630 70.543 68.868 0.074 0.000 0.955 325 T HN 0.028 8.287 8.240 0.032 0.000 0.452 326 Q N 7.497 127.423 119.800 0.210 0.000 2.307 326 Q HA -0.012 4.579 4.340 0.221 -0.119 0.259 326 Q C 0.035 176.082 176.000 0.077 0.000 0.998 326 Q CA 0.627 56.531 55.803 0.169 0.000 0.923 326 Q CB 0.263 29.060 28.738 0.097 0.000 1.196 326 Q HN 0.556 8.950 8.270 0.207 0.000 0.416 327 V N 1.791 121.741 119.914 0.059 0.000 3.125 327 V HA 0.173 4.302 4.120 0.016 0.000 0.249 327 V C -0.721 175.379 176.094 0.009 0.000 1.113 327 V CA 0.029 62.340 62.300 0.018 0.000 1.106 327 V CB 0.969 32.787 31.823 -0.008 0.000 0.768 327 V HN 0.597 8.833 8.190 0.076 0.000 0.468 328 N N -1.863 116.849 118.700 0.019 0.000 3.102 328 N HA 0.140 4.884 4.740 0.006 0.000 0.299 328 N C 0.278 175.798 175.510 0.016 0.000 1.482 328 N CA -0.957 52.101 53.050 0.013 0.000 0.785 328 N CB 2.432 40.925 38.487 0.011 0.000 1.680 328 N HN -0.716 7.686 8.380 0.036 0.000 0.594 329 N N 0.252 118.960 118.700 0.014 0.000 2.272 329 N HA -0.176 4.561 4.740 -0.005 0.000 0.185 329 N C -0.392 175.127 175.510 0.015 0.000 1.014 329 N CA 2.311 55.366 53.050 0.008 0.000 0.870 329 N CB 0.157 38.653 38.487 0.015 0.000 0.975 329 N HN 0.341 8.730 8.380 0.016 0.000 0.433 330 A N -4.798 118.040 122.820 0.031 0.000 2.524 330 A HA 0.134 4.485 4.320 0.052 0.000 0.267 330 A C -2.231 175.385 177.584 0.054 0.000 0.881 330 A CA -0.266 51.797 52.037 0.044 0.000 1.077 330 A CB 0.546 19.568 19.000 0.035 0.000 1.220 330 A HN -0.393 7.748 8.150 0.031 0.027 0.488 331 V N -0.183 119.766 119.914 0.058 0.000 2.409 331 V HA 0.191 4.342 4.120 0.052 0.000 0.291 331 V C -1.512 174.635 176.094 0.087 0.000 1.020 331 V CA -0.679 61.655 62.300 0.056 0.000 0.848 331 V CB 2.388 34.225 31.823 0.023 0.000 0.990 331 V HN -0.934 7.173 8.190 0.052 0.115 0.430 332 S N 6.695 122.454 115.700 0.098 0.000 2.532 332 S HA 0.823 5.539 4.470 0.135 -0.166 0.301 332 S C -1.257 173.385 174.600 0.069 0.000 1.083 332 S CA -1.610 56.653 58.200 0.106 0.000 1.025 332 S CB 2.854 66.109 63.200 0.092 0.000 1.056 332 S HN 0.289 8.648 8.310 0.081 0.000 0.494 333 V N -1.667 118.285 119.914 0.063 0.000 2.841 333 V HA 0.466 4.791 4.120 0.100 -0.145 0.310 333 V C -1.944 174.174 176.094 0.040 0.000 1.090 333 V CA -3.416 58.932 62.300 0.082 0.000 0.930 333 V CB 3.430 35.324 31.823 0.119 0.000 1.014 333 V HN 0.389 8.618 8.190 0.065 0.000 0.425 334 D N 3.217 123.635 120.400 0.031 0.000 2.449 334 D HA 0.330 4.966 4.640 -0.007 0.000 0.250 334 D C 1.017 177.327 176.300 0.017 0.000 1.050 334 D CA -2.265 51.736 54.000 0.001 0.000 1.024 334 D CB 2.562 43.346 40.800 -0.028 0.000 1.218 334 D HN -0.674 7.890 8.370 0.048 -0.165 0.566 335 E N -0.701 119.502 120.200 0.005 0.000 2.267 335 E HA -0.452 3.911 4.350 0.021 0.000 0.197 335 E C 2.141 178.742 176.600 0.003 0.000 0.998 335 E CA 3.875 60.280 56.400 0.009 0.000 0.830 335 E CB -0.028 29.672 29.700 -0.001 0.000 0.751 335 E HN 0.623 8.980 8.360 -0.005 0.000 0.491 336 K N -0.423 119.970 120.400 -0.012 0.000 2.076 336 K HA -0.177 4.121 4.320 -0.036 0.000 0.204 336 K C 1.542 178.113 176.600 -0.048 0.000 1.051 336 K CA 2.952 59.218 56.287 -0.035 0.000 0.949 336 K CB -0.024 32.448 32.500 -0.046 0.000 0.726 336 K HN -0.087 8.292 8.250 -0.014 -0.138 0.443 337 D N 0.437 120.824 120.400 -0.022 0.000 2.117 337 D HA -0.207 4.325 4.640 -0.179 0.000 0.197 337 D C 2.533 178.886 176.300 0.088 0.000 0.987 337 D CA 3.560 57.543 54.000 -0.029 0.000 0.829 337 D CB -0.152 40.710 40.800 0.103 0.000 0.961 337 D HN 0.417 9.351 8.370 -0.004 -0.567 0.460 338 I N -0.339 120.334 120.570 0.171 0.000 2.179 338 I HA -0.552 3.877 4.170 0.431 0.000 0.242 338 I C 1.497 177.696 176.117 0.136 0.000 1.088 338 I CA 4.397 65.837 61.300 0.233 0.000 1.357 338 I CB -0.030 38.044 38.000 0.123 0.000 1.051 338 I HN 0.148 8.426 8.210 0.112 0.000 0.409 339 E N -0.366 119.860 120.200 0.043 0.000 2.118 339 E HA -0.451 3.912 4.350 0.022 0.000 0.195 339 E C 2.120 178.700 176.600 -0.034 0.000 0.992 339 E CA 3.384 59.786 56.400 0.005 0.000 0.804 339 E CB -0.171 29.517 29.700 -0.020 0.000 0.741 339 E HN -0.600 7.778 8.360 0.030 0.000 0.458 340 A N -0.731 122.019 122.820 -0.117 0.000 1.898 340 A HA -0.179 4.044 4.320 -0.162 0.000 0.216 340 A C 2.076 179.539 177.584 -0.202 0.000 1.181 340 A CA 2.844 54.748 52.037 -0.222 0.000 0.620 340 A CB -0.448 18.318 19.000 -0.389 0.000 0.819 340 A HN -0.514 7.552 8.150 -0.127 0.008 0.442 341 F N -2.216 117.715 119.950 -0.032 0.000 2.171 341 F HA -0.376 4.133 4.527 -0.029 0.000 0.300 341 F C 2.094 177.882 175.800 -0.020 0.000 1.090 341 F CA 3.637 61.622 58.000 -0.025 0.000 1.293 341 F CB -0.461 38.530 39.000 -0.015 0.000 1.013 341 F HN -0.418 7.721 8.300 -0.143 0.075 0.486 342 K N -0.554 119.944 120.400 0.163 0.000 2.097 342 K HA -0.314 4.061 4.320 0.092 0.000 0.206 342 K C 2.420 179.047 176.600 0.046 0.000 1.049 342 K CA 3.398 59.737 56.287 0.087 0.000 0.933 342 K CB -0.286 32.249 32.500 0.057 0.000 0.717 342 K HN -0.002 8.344 8.250 0.159 0.000 0.442 343 K N -0.478 119.932 120.400 0.016 0.000 2.057 343 K HA -0.276 4.042 4.320 -0.004 0.000 0.206 343 K C 2.645 179.243 176.600 -0.004 0.000 1.050 343 K CA 3.100 59.382 56.287 -0.008 0.000 0.935 343 K CB -0.126 32.351 32.500 -0.038 0.000 0.715 343 K HN -0.623 7.631 8.250 0.006 0.000 0.439 344 L N -1.300 119.924 121.223 0.002 0.000 2.046 344 L HA -0.468 3.864 4.340 -0.013 0.000 0.208 344 L C 1.909 178.800 176.870 0.035 0.000 1.077 344 L CA 3.078 57.925 54.840 0.011 0.000 0.747 344 L CB -0.492 41.586 42.059 0.032 0.000 0.896 344 L HN -0.265 7.964 8.230 -0.001 0.000 0.432 345 N N -0.395 118.339 118.700 0.057 0.000 2.120 345 N HA -0.253 4.718 4.740 0.046 -0.204 0.188 345 N C 2.526 178.052 175.510 0.028 0.000 1.024 345 N CA 2.693 55.771 53.050 0.047 0.000 0.852 345 N CB -0.231 38.288 38.487 0.053 0.000 1.003 345 N HN -0.153 8.274 8.380 0.078 0.000 0.424 346 A N 0.072 122.906 122.820 0.022 0.000 2.070 346 A HA -0.069 4.259 4.320 0.014 0.000 0.220 346 A C 1.226 178.815 177.584 0.008 0.000 1.159 346 A CA 2.162 54.207 52.037 0.013 0.000 0.656 346 A CB -0.430 18.575 19.000 0.008 0.000 0.800 346 A HN -0.001 8.087 8.150 0.026 0.077 0.453 347 R N -3.267 117.237 120.500 0.007 0.000 2.334 347 R HA 0.040 4.381 4.340 0.001 0.000 0.220 347 R C 0.384 176.690 176.300 0.009 0.000 0.917 347 R CA -0.756 55.346 56.100 0.003 0.000 1.073 347 R CB 0.135 30.432 30.300 -0.005 0.000 1.056 347 R HN -0.672 7.439 8.270 0.010 0.165 0.506 348 G N -1.204 107.604 108.800 0.014 0.000 2.143 348 G HA2 -0.302 3.668 3.960 0.017 0.000 0.249 348 G HA3 -0.302 3.667 3.960 0.015 0.000 0.249 348 G C -0.482 174.432 174.900 0.022 0.000 0.981 348 G CA 0.034 45.145 45.100 0.017 0.000 0.665 348 G HN -0.072 8.029 8.290 0.016 0.198 0.528 349 I N 1.043 121.628 120.570 0.025 0.000 2.441 349 I HA -0.179 4.131 4.170 0.031 -0.121 0.287 349 I C -0.628 175.516 176.117 0.044 0.000 1.049 349 I CA 0.387 61.707 61.300 0.033 0.000 1.381 349 I CB 0.610 38.627 38.000 0.030 0.000 1.409 349 I HN -0.533 7.641 8.210 0.023 0.049 0.523 350 E N 7.247 127.475 120.200 0.046 0.000 2.331 350 E HA 0.104 4.478 4.350 0.040 0.000 0.272 350 E C -1.574 175.064 176.600 0.063 0.000 1.036 350 E CA -0.309 56.120 56.400 0.047 0.000 0.864 350 E CB 1.590 31.316 29.700 0.042 0.000 1.035 350 E HN -0.018 8.369 8.360 0.045 0.000 0.408 351 L N 3.803 125.058 121.223 0.053 0.000 2.342 351 L HA 0.508 5.054 4.340 0.093 -0.150 0.276 351 L C -0.892 175.985 176.870 0.011 0.000 0.997 351 L CA -1.071 53.801 54.840 0.053 0.000 0.838 351 L CB 1.455 43.541 42.059 0.045 0.000 1.224 351 L HN 0.393 8.645 8.230 0.037 0.000 0.416 352 E N 4.020 124.240 120.200 0.034 0.000 2.199 352 E HA 0.767 5.274 4.350 0.005 -0.154 0.269 352 E C -1.399 175.217 176.600 0.026 0.000 0.899 352 E CA -1.649 54.767 56.400 0.028 0.000 0.772 352 E CB 4.085 33.820 29.700 0.059 0.000 1.155 352 E HN 0.300 8.700 8.360 0.067 0.000 0.408 353 V N 3.517 123.434 119.914 0.005 0.000 2.384 353 V HA 0.152 4.283 4.120 0.018 0.000 0.287 353 V C -1.941 174.187 176.094 0.057 0.000 1.020 353 V CA -0.167 62.138 62.300 0.008 0.000 0.850 353 V CB 1.277 33.070 31.823 -0.049 0.000 0.987 353 V HN 0.949 9.022 8.190 -0.004 0.115 0.436 354 R N 4.646 125.209 120.500 0.105 0.000 2.579 354 R HA 0.447 4.853 4.340 0.109 0.000 0.260 354 R C -1.218 175.204 176.300 0.203 0.000 1.103 354 R CA -0.365 55.826 56.100 0.152 0.000 0.942 354 R CB 2.373 32.787 30.300 0.189 0.000 1.251 354 R HN -0.048 8.284 8.270 0.102 0.000 0.450 355 K N 2.176 122.686 120.400 0.182 0.000 2.067 355 K HA -0.071 4.482 4.320 0.121 -0.160 0.203 355 K C -0.535 176.284 176.600 0.364 0.000 1.048 355 K CA 2.721 59.120 56.287 0.186 0.000 0.954 355 K CB 0.776 33.358 32.500 0.138 0.000 0.737 355 K HN 0.560 8.898 8.250 0.147 0.000 0.444 356 V N -8.011 112.140 119.914 0.395 0.000 2.914 356 V HA 0.305 5.012 4.120 0.978 0.000 0.314 356 V C 0.869 177.108 176.094 0.242 0.000 1.084 356 V CA -3.142 59.463 62.300 0.508 0.000 0.963 356 V CB 3.589 35.576 31.823 0.274 0.000 1.025 356 V HN -0.797 7.552 8.190 0.264 0.000 0.432 357 S N 0.643 116.270 115.700 -0.121 0.000 2.469 357 S HA -0.235 4.090 4.470 -0.242 0.000 0.238 357 S C 0.676 175.201 174.600 -0.125 0.000 0.998 357 S CA 2.591 60.608 58.200 -0.305 0.000 0.957 357 S CB -0.117 62.721 63.200 -0.603 0.000 0.764 357 S HN 0.669 8.804 8.310 -0.291 0.000 0.514 358 T N -5.498 109.022 114.554 -0.057 0.000 3.100 358 T HA -0.004 4.318 4.350 -0.048 0.000 0.253 358 T C -0.723 173.980 174.700 0.005 0.000 1.118 358 T CA -0.195 61.888 62.100 -0.028 0.000 1.058 358 T CB 0.027 68.887 68.868 -0.014 0.000 0.953 358 T HN -0.325 7.847 8.240 -0.027 0.052 0.515 359 D N 4.346 124.766 120.400 0.033 0.000 2.253 359 D HA 0.316 4.975 4.640 0.031 0.000 0.249 359 D C -2.139 174.181 176.300 0.033 0.000 1.049 359 D CA -1.668 52.357 54.000 0.043 0.000 0.929 359 D CB 0.379 41.223 40.800 0.073 0.000 1.176 359 D HN -0.544 7.675 8.370 0.051 0.181 0.437 360 P HA -0.055 4.372 4.420 0.011 0.000 0.265 360 P C -1.598 175.719 177.300 0.027 0.000 1.193 360 P CA 0.047 63.158 63.100 0.019 0.000 0.765 360 P CB 0.584 32.292 31.700 0.014 0.000 0.823 361 K N 1.235 121.649 120.400 0.022 0.000 2.276 361 K HA -0.044 4.303 4.320 0.045 0.000 0.283 361 K C -0.145 176.466 176.600 0.018 0.000 1.044 361 K CA -0.365 55.939 56.287 0.029 0.000 0.944 361 K CB 0.971 33.486 32.500 0.024 0.000 1.012 361 K HN -0.065 8.193 8.250 0.014 0.000 0.472 362 L N 3.173 124.405 121.223 0.016 0.000 2.333 362 L HA 0.372 4.712 4.340 -0.000 0.000 0.269 362 L C -0.920 175.943 176.870 -0.012 0.000 1.010 362 L CA -1.603 53.236 54.840 -0.000 0.000 0.818 362 L CB 3.465 45.521 42.059 -0.005 0.000 1.306 362 L HN 0.116 8.361 8.230 0.025 0.000 0.430 363 K N 0.568 120.955 120.400 -0.021 0.000 2.201 363 K HA 0.267 4.716 4.320 -0.027 -0.145 0.278 363 K C 0.599 177.158 176.600 -0.069 0.000 1.027 363 K CA -0.658 55.610 56.287 -0.033 0.000 0.909 363 K CB 0.846 33.334 32.500 -0.020 0.000 1.062 363 K HN 0.452 8.692 8.250 -0.017 0.000 0.465 364 M N 6.957 126.490 119.600 -0.112 0.000 2.108 364 M HA -0.402 3.941 4.480 -0.228 0.000 0.261 364 M C 1.345 177.554 176.300 -0.152 0.000 1.066 364 M CA 3.878 59.048 55.300 -0.215 0.000 1.107 364 M CB 0.209 32.573 32.600 -0.393 0.000 1.356 364 M HN 0.186 8.420 8.290 -0.093 0.000 0.406 365 M N -2.715 116.831 119.600 -0.089 0.000 2.117 365 M HA -0.364 4.091 4.480 -0.042 0.000 0.262 365 M C 2.293 178.570 176.300 -0.038 0.000 1.065 365 M CA 2.896 58.169 55.300 -0.046 0.000 1.114 365 M CB -1.576 31.014 32.600 -0.017 0.000 1.361 365 M HN 0.116 8.361 8.290 -0.075 0.000 0.408 366 D N -0.168 120.210 120.400 -0.036 0.000 2.117 366 D HA -0.259 4.371 4.640 -0.017 0.000 0.197 366 D C 2.792 179.075 176.300 -0.029 0.000 0.987 366 D CA 3.337 57.322 54.000 -0.025 0.000 0.829 366 D CB -0.741 40.047 40.800 -0.021 0.000 0.961 366 D HN -0.220 8.034 8.370 -0.040 0.091 0.460 367 L N -1.559 119.637 121.223 -0.044 0.000 2.056 367 L HA -0.331 3.992 4.340 -0.027 0.000 0.207 367 L C 1.963 178.812 176.870 -0.036 0.000 1.078 367 L CA 3.033 57.848 54.840 -0.041 0.000 0.749 367 L CB 0.059 42.082 42.059 -0.060 0.000 0.901 367 L HN -0.495 7.701 8.230 -0.058 0.000 0.433 368 I N -3.730 116.812 120.570 -0.047 0.000 2.761 368 I HA -0.391 3.769 4.170 -0.017 0.000 0.261 368 I C 1.944 178.055 176.117 -0.010 0.000 1.198 368 I CA 3.225 64.509 61.300 -0.026 0.000 1.482 368 I CB 0.071 38.054 38.000 -0.028 0.000 1.100 368 I HN -0.097 8.072 8.210 -0.068 0.000 0.445 369 S N 1.640 117.332 115.700 -0.012 0.000 2.406 369 S HA -0.245 4.356 4.470 -0.000 -0.131 0.228 369 S C 1.247 175.846 174.600 -0.003 0.000 1.020 369 S CA 3.487 61.684 58.200 -0.004 0.000 0.965 369 S CB -0.034 63.163 63.200 -0.005 0.000 0.798 369 S HN 0.351 8.421 8.310 -0.021 0.227 0.488 370 K N -1.771 118.626 120.400 -0.005 0.000 2.487 370 K HA -0.093 4.227 4.320 -0.001 0.000 0.192 370 K C 0.419 177.020 176.600 0.001 0.000 1.027 370 K CA 1.592 57.877 56.287 -0.002 0.000 1.054 370 K CB 0.089 32.586 32.500 -0.004 0.000 0.824 370 K HN -0.619 7.610 8.250 -0.010 0.016 0.510 371 I N -1.725 118.847 120.570 0.002 0.000 3.345 371 I HA -0.021 4.154 4.170 0.009 0.000 0.258 371 I C -0.054 176.069 176.117 0.010 0.000 1.134 371 I CA 0.964 62.268 61.300 0.008 0.000 1.457 371 I CB 1.996 40.003 38.000 0.011 0.000 1.425 371 I HN -0.716 7.288 8.210 -0.000 0.206 0.461 372 D N 0.449 120.855 120.400 0.010 0.000 2.500 372 D HA 0.117 4.764 4.640 0.012 0.000 0.219 372 D C -0.861 175.444 176.300 0.009 0.000 1.137 372 D CA -0.623 53.384 54.000 0.012 0.000 0.946 372 D CB -0.793 40.017 40.800 0.016 0.000 1.022 372 D HN 0.107 8.368 8.370 0.008 0.114 0.518 373 K N 0.000 120.405 120.400 0.008 0.000 2.780 373 K HA 0.000 4.323 4.320 0.005 0.000 0.191 373 K CA 0.000 56.291 56.287 0.006 0.000 0.838 373 K CB 0.000 32.504 32.500 0.006 0.000 1.064 373 K HN 0.000 8.255 8.250 0.008 0.000 0.543