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 1g9v_1_B DATA FIRST_RESID 201 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 V HA 0.000 nan 4.120 nan 0.000 0.244 201 V C 0.000 176.096 176.094 0.003 0.000 1.182 201 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 201 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 202 H N 3.313 122.359 119.070 -0.040 0.000 2.969 202 H HA 0.609 5.166 4.556 0.001 0.000 0.269 202 H C -1.364 173.938 175.328 -0.042 0.000 1.223 202 H CA -0.137 55.889 56.048 -0.037 0.000 1.400 202 H CB 0.589 30.334 29.762 -0.028 0.000 1.500 202 H HN 0.594 nan 8.280 nan 0.000 0.486 203 L N 4.830 125.764 121.223 -0.481 0.000 2.329 203 L HA 0.219 4.559 4.340 0.001 0.000 0.279 203 L C 0.869 177.458 176.870 -0.470 0.000 1.014 203 L CA -0.980 53.616 54.840 -0.406 0.000 0.814 203 L CB 2.081 43.998 42.059 -0.237 0.000 1.257 203 L HN 0.592 nan 8.230 nan 0.000 0.424 204 T N -1.090 113.247 114.554 -0.363 0.000 2.868 204 T HA 0.199 4.549 4.350 0.001 0.000 0.292 204 T C -1.952 172.661 174.700 -0.145 0.000 1.028 204 T CA -1.523 60.444 62.100 -0.222 0.000 1.059 204 T CB 1.136 69.932 68.868 -0.119 0.000 0.991 204 T HN 0.330 nan 8.240 nan 0.000 0.531 205 P HA -0.181 nan 4.420 nan 0.000 0.217 205 P C 1.725 178.984 177.300 -0.067 0.000 1.148 205 P CA 1.154 64.210 63.100 -0.072 0.000 0.828 205 P CB 0.045 31.718 31.700 -0.046 0.000 0.783 206 E N 0.154 120.317 120.200 -0.061 0.000 2.107 206 E HA -0.179 4.172 4.350 0.001 0.000 0.191 206 E C 1.684 178.246 176.600 -0.064 0.000 0.982 206 E CA 1.197 57.566 56.400 -0.051 0.000 0.809 206 E CB -0.939 28.738 29.700 -0.039 0.000 0.756 206 E HN 0.362 nan 8.360 nan 0.000 0.459 207 E N 1.245 121.392 120.200 -0.088 0.000 2.072 207 E HA -0.113 4.238 4.350 0.001 0.000 0.191 207 E C 2.106 178.633 176.600 -0.123 0.000 0.985 207 E CA 0.997 57.335 56.400 -0.105 0.000 0.801 207 E CB 0.012 29.635 29.700 -0.129 0.000 0.750 207 E HN 0.188 nan 8.360 nan 0.000 0.452 208 K N 0.406 120.730 120.400 -0.127 0.000 2.026 208 K HA -0.082 4.238 4.320 0.001 0.000 0.208 208 K C 2.320 178.864 176.600 -0.094 0.000 1.048 208 K CA 1.385 57.595 56.287 -0.129 0.000 0.929 208 K CB -0.027 32.401 32.500 -0.119 0.000 0.713 208 K HN -0.095 nan 8.250 nan 0.000 0.439 209 S N 0.427 116.087 115.700 -0.066 0.000 2.402 209 S HA -0.118 4.352 4.470 0.001 0.000 0.229 209 S C 2.005 176.595 174.600 -0.016 0.000 1.021 209 S CA 1.087 59.266 58.200 -0.036 0.000 0.974 209 S CB -0.189 62.994 63.200 -0.029 0.000 0.800 209 S HN 0.439 nan 8.310 nan 0.000 0.484 210 A N 1.174 123.980 122.820 -0.024 0.000 1.877 210 A HA -0.037 4.284 4.320 0.001 0.000 0.216 210 A C 2.326 179.948 177.584 0.063 0.000 1.186 210 A CA 1.446 53.490 52.037 0.011 0.000 0.620 210 A CB -0.924 18.075 19.000 -0.002 0.000 0.822 210 A HN 0.331 nan 8.150 nan 0.000 0.443 211 V N -0.106 119.791 119.914 -0.030 0.000 2.255 211 V HA -0.260 3.861 4.120 0.001 0.000 0.247 211 V C 2.786 178.949 176.094 0.115 0.000 1.051 211 V CA 2.593 64.833 62.300 -0.100 0.000 1.018 211 V CB -1.368 30.212 31.823 -0.406 0.000 0.641 211 V HN 0.623 nan 8.190 nan 0.000 0.445 212 T N 0.434 115.013 114.554 0.042 0.000 2.652 212 T HA -0.206 4.145 4.350 0.001 0.000 0.267 212 T C 2.075 176.866 174.700 0.152 0.000 1.039 212 T CA 1.773 63.931 62.100 0.096 0.000 1.153 212 T CB -0.572 68.309 68.868 0.021 0.000 0.863 212 T HN 0.578 nan 8.240 nan 0.000 0.428 213 A N 1.625 124.501 122.820 0.093 0.000 1.873 213 A HA -0.058 4.263 4.320 0.001 0.000 0.218 213 A C 2.336 179.960 177.584 0.066 0.000 1.193 213 A CA 1.295 53.372 52.037 0.067 0.000 0.629 213 A CB -0.982 18.038 19.000 0.033 0.000 0.826 213 A HN 0.425 nan 8.150 nan 0.000 0.447 214 L N -1.388 119.887 121.223 0.088 0.000 2.046 214 L HA -0.170 4.171 4.340 0.001 0.000 0.208 214 L C 2.441 179.341 176.870 0.050 0.000 1.077 214 L CA 1.878 56.697 54.840 -0.036 0.000 0.747 214 L CB -0.698 41.401 42.059 0.068 0.000 0.896 214 L HN 0.792 nan 8.230 nan 0.000 0.432 215 W N 0.847 122.213 121.300 0.111 0.000 2.374 215 W HA -0.160 4.500 4.660 0.001 0.000 0.288 215 W C 1.890 178.476 176.519 0.112 0.000 1.218 215 W CA 1.299 58.739 57.345 0.158 0.000 1.245 215 W CB -0.242 29.336 29.460 0.196 0.000 1.126 215 W HN 0.291 nan 8.180 nan 0.000 0.545 216 G N 0.462 109.355 108.800 0.155 0.000 2.498 216 G HA2 -0.251 3.709 3.960 0.001 0.000 0.219 216 G HA3 -0.251 3.709 3.960 0.001 0.000 0.219 216 G C 1.416 176.328 174.900 0.020 0.000 1.119 216 G CA 0.508 45.655 45.100 0.079 0.000 0.766 216 G HN 0.257 nan 8.290 nan 0.000 0.552 217 K N -0.141 120.272 120.400 0.021 0.000 2.374 217 K HA 0.233 4.554 4.320 0.001 0.000 0.196 217 K C -0.069 176.621 176.600 0.150 0.000 1.023 217 K CA -0.267 56.087 56.287 0.113 0.000 1.103 217 K CB 1.172 33.798 32.500 0.209 0.000 0.848 217 K HN 0.111 nan 8.250 nan 0.000 0.528 218 V N 2.770 122.631 119.914 -0.089 0.000 2.498 218 V HA 0.038 4.159 4.120 0.001 0.000 0.279 218 V C 0.165 176.081 176.094 -0.296 0.000 1.048 218 V CA -0.866 61.259 62.300 -0.291 0.000 0.967 218 V CB 1.076 32.369 31.823 -0.883 0.000 0.988 218 V HN 0.235 nan 8.190 nan 0.000 0.473 219 N N 4.641 123.188 118.700 -0.255 0.000 2.521 219 N HA 0.111 4.852 4.740 0.001 0.000 0.236 219 N C 0.856 176.241 175.510 -0.207 0.000 1.067 219 N CA -0.020 52.923 53.050 -0.179 0.000 0.939 219 N CB 1.492 39.894 38.487 -0.141 0.000 1.201 219 N HN 0.394 nan 8.380 nan 0.000 0.511 220 V N 3.074 122.892 119.914 -0.160 0.000 2.317 220 V HA -0.270 3.850 4.120 0.001 0.000 0.251 220 V C 1.482 177.551 176.094 -0.042 0.000 1.065 220 V CA 1.861 64.115 62.300 -0.076 0.000 1.049 220 V CB -0.336 31.529 31.823 0.069 0.000 0.651 220 V HN 0.559 nan 8.190 nan 0.000 0.450 221 D N -0.684 119.692 120.400 -0.040 0.000 2.117 221 D HA -0.148 4.493 4.640 0.001 0.000 0.198 221 D C 2.210 178.473 176.300 -0.062 0.000 0.982 221 D CA 1.379 55.359 54.000 -0.033 0.000 0.828 221 D CB -0.185 40.601 40.800 -0.024 0.000 0.967 221 D HN 0.601 nan 8.370 nan 0.000 0.464 222 E N 0.418 120.561 120.200 -0.094 0.000 2.031 222 E HA -0.140 4.210 4.350 0.001 0.000 0.193 222 E C 2.036 178.548 176.600 -0.146 0.000 0.994 222 E CA 0.898 57.229 56.400 -0.116 0.000 0.800 222 E CB 0.109 29.724 29.700 -0.141 0.000 0.752 222 E HN 0.004 nan 8.360 nan 0.000 0.447 223 V N 0.728 120.519 119.914 -0.204 0.000 2.427 223 V HA -0.177 3.943 4.120 0.001 0.000 0.248 223 V C 2.377 178.398 176.094 -0.121 0.000 1.051 223 V CA 1.807 63.977 62.300 -0.216 0.000 1.048 223 V CB -0.790 30.851 31.823 -0.304 0.000 0.666 223 V HN 0.500 nan 8.190 nan 0.000 0.456 224 G N 0.126 108.880 108.800 -0.077 0.000 2.421 224 G HA2 -0.155 3.805 3.960 0.001 0.000 0.216 224 G HA3 -0.155 3.805 3.960 0.001 0.000 0.216 224 G C 1.631 176.500 174.900 -0.052 0.000 1.171 224 G CA 0.911 45.986 45.100 -0.043 0.000 0.775 224 G HN 0.572 nan 8.290 nan 0.000 0.543 225 G N 0.455 109.223 108.800 -0.053 0.000 2.408 225 G HA2 -0.124 3.836 3.960 0.001 0.000 0.217 225 G HA3 -0.124 3.836 3.960 0.001 0.000 0.217 225 G C 1.606 176.473 174.900 -0.055 0.000 1.150 225 G CA 1.305 46.377 45.100 -0.046 0.000 0.776 225 G HN 0.492 nan 8.290 nan 0.000 0.542 226 E N 0.986 121.144 120.200 -0.070 0.000 2.051 226 E HA 0.021 4.372 4.350 0.001 0.000 0.192 226 E C 2.675 179.232 176.600 -0.073 0.000 0.991 226 E CA 1.531 57.887 56.400 -0.073 0.000 0.799 226 E CB -0.512 29.134 29.700 -0.091 0.000 0.748 226 E HN 0.276 nan 8.360 nan 0.000 0.449 227 A N 0.262 123.036 122.820 -0.076 0.000 1.873 227 A HA -0.094 4.226 4.320 0.001 0.000 0.215 227 A C 2.197 179.751 177.584 -0.050 0.000 1.186 227 A CA 1.418 53.414 52.037 -0.068 0.000 0.616 227 A CB -0.819 18.132 19.000 -0.082 0.000 0.823 227 A HN 0.373 nan 8.150 nan 0.000 0.442 228 L N 0.138 121.332 121.223 -0.049 0.000 2.083 228 L HA -0.001 4.339 4.340 0.001 0.000 0.209 228 L C 2.409 179.243 176.870 -0.059 0.000 1.083 228 L CA 2.158 56.972 54.840 -0.044 0.000 0.752 228 L CB -0.980 41.053 42.059 -0.045 0.000 0.899 228 L HN 0.320 nan 8.230 nan 0.000 0.433 229 G N -1.058 107.707 108.800 -0.058 0.000 2.418 229 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 229 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 229 G C 1.794 176.653 174.900 -0.067 0.000 1.158 229 G CA 0.657 45.721 45.100 -0.059 0.000 0.771 229 G HN 0.350 nan 8.290 nan 0.000 0.545 230 R N -0.688 119.770 120.500 -0.070 0.000 2.115 230 R HA 0.045 4.385 4.340 0.001 0.000 0.230 230 R C 2.457 178.707 176.300 -0.083 0.000 1.111 230 R CA 0.855 56.902 56.100 -0.088 0.000 0.976 230 R CB -0.402 29.845 30.300 -0.088 0.000 0.870 230 R HN 0.373 nan 8.270 nan 0.000 0.445 231 L N 0.760 121.964 121.223 -0.031 0.000 2.012 231 L HA -0.173 4.167 4.340 0.001 0.000 0.210 231 L C 1.735 178.585 176.870 -0.034 0.000 1.073 231 L CA 1.759 56.616 54.840 0.028 0.000 0.748 231 L CB -0.361 41.727 42.059 0.049 0.000 0.891 231 L HN 0.063 nan 8.230 nan 0.000 0.431 232 L N -1.436 119.758 121.223 -0.050 0.000 2.201 232 L HA -0.095 4.246 4.340 0.001 0.000 0.212 232 L C 2.337 179.150 176.870 -0.095 0.000 1.105 232 L CA 1.098 55.905 54.840 -0.054 0.000 0.775 232 L CB -0.781 41.254 42.059 -0.039 0.000 0.913 232 L HN 0.112 nan 8.230 nan 0.000 0.440 233 V N -1.887 117.956 119.914 -0.117 0.000 2.379 233 V HA -0.124 3.997 4.120 0.001 0.000 0.243 233 V C 2.233 178.195 176.094 -0.220 0.000 1.035 233 V CA 1.057 63.277 62.300 -0.134 0.000 1.035 233 V CB 0.036 31.790 31.823 -0.116 0.000 0.673 233 V HN 0.181 nan 8.190 nan 0.000 0.457 234 V N -1.511 118.202 119.914 -0.335 0.000 2.488 234 V HA -0.084 4.036 4.120 0.001 0.000 0.246 234 V C 0.747 176.285 176.094 -0.927 0.000 1.046 234 V CA 1.246 63.179 62.300 -0.612 0.000 1.053 234 V CB -0.537 30.838 31.823 -0.748 0.000 0.679 234 V HN 0.594 nan 8.190 nan 0.000 0.458 235 Y N 0.558 120.617 120.300 -0.401 0.000 2.658 235 Y HA 0.383 4.933 4.550 0.001 0.000 0.362 235 Y C -1.601 173.808 175.900 -0.819 0.000 1.017 235 Y CA -3.089 54.445 58.100 -0.943 0.000 1.134 235 Y CB 0.395 38.214 38.460 -1.069 0.000 1.144 235 Y HN 0.132 nan 8.280 nan 0.000 0.655 236 P HA -0.203 nan 4.420 nan 0.000 0.222 236 P C 1.024 178.331 177.300 0.012 0.000 1.142 236 P CA 1.541 64.581 63.100 -0.101 0.000 0.788 236 P CB -0.065 31.639 31.700 0.007 0.000 0.767 237 W N 0.971 122.322 121.300 0.086 0.000 2.525 237 W HA -0.036 4.624 4.660 0.001 0.000 0.259 237 W C 1.581 178.124 176.519 0.040 0.000 1.253 237 W CA 1.379 58.748 57.345 0.039 0.000 1.262 237 W CB -2.342 27.134 29.460 0.027 0.000 1.122 237 W HN -0.062 nan 8.180 nan 0.000 0.607 238 T N -1.758 112.737 114.554 -0.099 0.000 3.113 238 T HA -0.105 4.246 4.350 0.001 0.000 0.263 238 T C 1.472 176.326 174.700 0.255 0.000 1.143 238 T CA 1.185 63.358 62.100 0.122 0.000 1.090 238 T CB -0.443 68.477 68.868 0.088 0.000 0.922 238 T HN 0.452 nan 8.240 nan 0.000 0.521 239 Q N 0.983 120.871 119.800 0.146 0.000 2.436 239 Q HA -0.037 4.304 4.340 0.001 0.000 0.209 239 Q C 2.527 178.541 176.000 0.024 0.000 0.965 239 Q CA 0.729 56.647 55.803 0.192 0.000 0.910 239 Q CB -0.240 28.558 28.738 0.101 0.000 0.980 239 Q HN 0.757 nan 8.270 nan 0.000 0.491 240 R N 0.019 120.420 120.500 -0.165 0.000 2.139 240 R HA -0.165 4.176 4.340 0.001 0.000 0.243 240 R C 1.109 177.063 176.300 -0.576 0.000 1.145 240 R CA 1.623 57.488 56.100 -0.392 0.000 0.976 240 R CB -0.531 29.449 30.300 -0.533 0.000 0.866 240 R HN 0.211 nan 8.270 nan 0.000 0.449 241 F N -0.194 119.487 119.950 -0.448 0.000 2.743 241 F HA 0.210 4.737 4.527 0.001 0.000 0.297 241 F C 0.706 175.872 175.800 -1.058 0.000 1.131 241 F CA 0.161 57.684 58.000 -0.796 0.000 1.426 241 F CB 0.253 38.563 39.000 -1.151 0.000 1.116 241 F HN -0.105 nan 8.300 nan 0.000 0.583 242 F N -0.542 119.288 119.950 -0.201 0.000 2.772 242 F HA 0.232 4.759 4.527 0.001 0.000 0.302 242 F C 1.428 177.084 175.800 -0.240 0.000 1.136 242 F CA -0.326 57.373 58.000 -0.503 0.000 1.322 242 F CB -0.422 38.141 39.000 -0.729 0.000 0.967 242 F HN -0.082 nan 8.300 nan 0.000 0.513 243 E N 0.504 120.683 120.200 -0.034 0.000 2.333 243 E HA -0.163 4.188 4.350 0.001 0.000 0.198 243 E C 2.134 178.796 176.600 0.102 0.000 1.007 243 E CA 1.353 57.774 56.400 0.035 0.000 0.845 243 E CB 0.095 29.794 29.700 -0.003 0.000 0.766 243 E HN 0.381 nan 8.360 nan 0.000 0.507 244 S N -0.739 115.046 115.700 0.142 0.000 2.562 244 S HA 0.032 4.502 4.470 0.001 0.000 0.221 244 S C 1.400 176.236 174.600 0.393 0.000 0.975 244 S CA -0.089 58.245 58.200 0.223 0.000 0.918 244 S CB -0.298 63.026 63.200 0.207 0.000 0.772 244 S HN 0.248 nan 8.310 nan 0.000 0.531 245 F N 2.296 122.313 119.950 0.111 0.000 2.748 245 F HA 0.261 4.788 4.527 0.001 0.000 0.299 245 F C 2.007 177.843 175.800 0.059 0.000 1.154 245 F CA 0.065 58.121 58.000 0.093 0.000 1.446 245 F CB -0.067 39.002 39.000 0.115 0.000 1.112 245 F HN 0.591 nan 8.300 nan 0.000 0.584 246 G N 0.487 109.427 108.800 0.233 0.000 2.513 246 G HA2 -0.281 3.680 3.960 0.001 0.000 0.227 246 G HA3 -0.281 3.680 3.960 0.001 0.000 0.227 246 G C -0.984 173.983 174.900 0.112 0.000 1.176 246 G CA -0.370 44.809 45.100 0.133 0.000 0.967 246 G HN 0.129 nan 8.290 nan 0.000 0.587 247 D N 1.353 121.800 120.400 0.079 0.000 2.358 247 D HA 0.471 5.111 4.640 0.001 0.000 0.258 247 D C 1.090 177.429 176.300 0.064 0.000 1.223 247 D CA 0.272 54.308 54.000 0.060 0.000 0.886 247 D CB 0.178 41.001 40.800 0.039 0.000 1.120 247 D HN 0.475 nan 8.370 nan 0.000 0.482 248 L N 2.909 124.167 121.223 0.059 0.000 3.431 248 L HA 0.063 4.404 4.340 0.001 0.000 0.316 248 L C 1.836 178.725 176.870 0.031 0.000 1.305 248 L CA -0.182 54.688 54.840 0.050 0.000 0.995 248 L CB 0.254 42.354 42.059 0.069 0.000 1.411 248 L HN 0.324 nan 8.230 nan 0.000 0.610 249 S N -0.950 114.766 115.700 0.026 0.000 2.382 249 S HA -0.064 4.407 4.470 0.001 0.000 0.228 249 S C 1.076 175.681 174.600 0.009 0.000 1.027 249 S CA 1.200 59.411 58.200 0.018 0.000 0.991 249 S CB -0.438 62.772 63.200 0.016 0.000 0.823 249 S HN 0.515 nan 8.310 nan 0.000 0.469 250 T N -3.224 111.332 114.554 0.004 0.000 2.887 250 T HA 0.596 4.947 4.350 0.001 0.000 0.292 250 T C -2.730 171.963 174.700 -0.012 0.000 1.087 250 T CA -1.871 60.226 62.100 -0.005 0.000 1.009 250 T CB 1.422 70.287 68.868 -0.006 0.000 1.203 250 T HN -0.216 nan 8.240 nan 0.000 0.518 251 P HA -0.056 nan 4.420 nan 0.000 0.215 251 P C 1.008 178.292 177.300 -0.027 0.000 1.153 251 P CA 1.034 64.115 63.100 -0.033 0.000 0.853 251 P CB 0.019 31.693 31.700 -0.042 0.000 0.788 252 D N -1.001 119.387 120.400 -0.021 0.000 2.178 252 D HA -0.095 4.545 4.640 0.001 0.000 0.202 252 D C 1.933 178.226 176.300 -0.011 0.000 0.974 252 D CA 1.377 55.367 54.000 -0.017 0.000 0.841 252 D CB -0.490 40.301 40.800 -0.014 0.000 0.953 252 D HN 0.074 nan 8.370 nan 0.000 0.478 253 A N 0.601 123.418 122.820 -0.005 0.000 1.930 253 A HA -0.094 4.226 4.320 0.001 0.000 0.217 253 A C 2.529 180.117 177.584 0.007 0.000 1.175 253 A CA 0.928 52.967 52.037 0.004 0.000 0.627 253 A CB -0.576 18.430 19.000 0.010 0.000 0.815 253 A HN 0.125 nan 8.150 nan 0.000 0.443 254 V N 0.034 119.949 119.914 0.002 0.000 2.307 254 V HA -0.261 3.859 4.120 0.001 0.000 0.245 254 V C 2.653 178.742 176.094 -0.008 0.000 1.045 254 V CA 1.962 64.263 62.300 0.002 0.000 1.024 254 V CB -0.689 31.126 31.823 -0.013 0.000 0.651 254 V HN 0.484 nan 8.190 nan 0.000 0.449 255 M N 0.659 120.247 119.600 -0.020 0.000 2.213 255 M HA -0.032 4.448 4.480 0.001 0.000 0.263 255 M C 2.138 178.425 176.300 -0.021 0.000 1.062 255 M CA 1.918 57.202 55.300 -0.026 0.000 1.105 255 M CB -1.689 30.892 32.600 -0.032 0.000 1.385 255 M HN 0.441 nan 8.290 nan 0.000 0.417 256 G N -0.078 108.713 108.800 -0.015 0.000 2.985 256 G HA2 -0.085 3.876 3.960 0.001 0.000 0.209 256 G HA3 -0.085 3.876 3.960 0.001 0.000 0.209 256 G C 0.665 175.558 174.900 -0.013 0.000 1.165 256 G CA -0.245 44.847 45.100 -0.014 0.000 0.776 256 G HN 0.394 nan 8.290 nan 0.000 0.541 257 N N 1.600 120.297 118.700 -0.006 0.000 2.438 257 N HA 0.068 4.808 4.740 0.001 0.000 0.267 257 N C -1.025 174.467 175.510 -0.030 0.000 1.222 257 N CA -1.383 51.665 53.050 -0.004 0.000 0.930 257 N CB 2.006 40.512 38.487 0.031 0.000 1.083 257 N HN 0.010 nan 8.380 nan 0.000 0.476 258 P HA -0.128 nan 4.420 nan 0.000 0.220 258 P C 0.515 177.740 177.300 -0.126 0.000 1.148 258 P CA 1.333 64.391 63.100 -0.070 0.000 0.803 258 P CB 0.463 32.126 31.700 -0.062 0.000 0.782 259 K N -0.450 119.822 120.400 -0.214 0.000 2.167 259 K HA 0.012 4.333 4.320 0.001 0.000 0.203 259 K C 2.144 178.502 176.600 -0.403 0.000 1.052 259 K CA 0.665 56.651 56.287 -0.502 0.000 0.956 259 K CB -0.428 31.526 32.500 -0.910 0.000 0.735 259 K HN -0.007 nan 8.250 nan 0.000 0.451 260 V N 2.042 121.910 119.914 -0.076 0.000 2.358 260 V HA -0.232 3.889 4.120 0.001 0.000 0.246 260 V C 1.991 178.106 176.094 0.035 0.000 1.047 260 V CA 1.691 64.051 62.300 0.100 0.000 1.035 260 V CB -0.318 31.544 31.823 0.064 0.000 0.658 260 V HN 0.264 nan 8.190 nan 0.000 0.452 261 K N 0.278 120.669 120.400 -0.015 0.000 2.097 261 K HA -0.119 4.202 4.320 0.001 0.000 0.206 261 K C 2.270 178.864 176.600 -0.009 0.000 1.049 261 K CA 1.478 57.754 56.287 -0.019 0.000 0.933 261 K CB -0.389 32.093 32.500 -0.031 0.000 0.717 261 K HN 0.476 nan 8.250 nan 0.000 0.442 262 A N 0.711 123.518 122.820 -0.022 0.000 1.898 262 A HA -0.196 4.125 4.320 0.001 0.000 0.216 262 A C 1.931 179.559 177.584 0.073 0.000 1.181 262 A CA 1.618 53.654 52.037 -0.001 0.000 0.620 262 A CB -0.634 18.340 19.000 -0.045 0.000 0.819 262 A HN 0.324 nan 8.150 nan 0.000 0.442 263 H N -0.293 118.793 119.070 0.028 0.000 2.395 263 H HA 0.037 4.593 4.556 0.001 0.000 0.299 263 H C 2.147 177.533 175.328 0.096 0.000 1.070 263 H CA 1.459 57.588 56.048 0.135 0.000 1.356 263 H CB -0.499 29.452 29.762 0.314 0.000 1.401 263 H HN 0.340 nan 8.280 nan 0.000 0.524 264 G N 0.743 109.544 108.800 0.001 0.000 2.418 264 G HA2 -0.310 3.650 3.960 0.001 0.000 0.217 264 G HA3 -0.310 3.650 3.960 0.001 0.000 0.217 264 G C 1.588 176.460 174.900 -0.045 0.000 1.158 264 G CA 1.042 46.108 45.100 -0.055 0.000 0.771 264 G HN 0.618 nan 8.290 nan 0.000 0.545 265 K N 0.413 120.803 120.400 -0.015 0.000 2.217 265 K HA 0.089 4.410 4.320 0.001 0.000 0.202 265 K C 2.199 178.816 176.600 0.027 0.000 1.051 265 K CA 1.289 57.583 56.287 0.011 0.000 0.952 265 K CB -0.136 32.372 32.500 0.013 0.000 0.736 265 K HN 0.307 nan 8.250 nan 0.000 0.453 266 K N 1.390 121.791 120.400 0.002 0.000 2.031 266 K HA -0.067 4.254 4.320 0.001 0.000 0.205 266 K C 1.998 178.607 176.600 0.014 0.000 1.049 266 K CA 1.054 57.354 56.287 0.021 0.000 0.939 266 K CB 0.021 32.544 32.500 0.038 0.000 0.717 266 K HN 0.044 nan 8.250 nan 0.000 0.438 267 V N 1.940 121.799 119.914 -0.092 0.000 2.295 267 V HA -0.251 3.870 4.120 0.001 0.000 0.246 267 V C 2.369 178.518 176.094 0.091 0.000 1.049 267 V CA 1.396 63.673 62.300 -0.039 0.000 1.024 267 V CB -0.314 31.420 31.823 -0.148 0.000 0.648 267 V HN 0.419 nan 8.190 nan 0.000 0.447 268 L N 0.294 121.569 121.223 0.088 0.000 2.275 268 L HA -0.057 4.284 4.340 0.001 0.000 0.215 268 L C 2.413 179.471 176.870 0.314 0.000 1.119 268 L CA 1.812 56.777 54.840 0.209 0.000 0.790 268 L CB -1.229 40.924 42.059 0.157 0.000 0.919 268 L HN 0.494 nan 8.230 nan 0.000 0.443 269 G N -0.820 108.106 108.800 0.210 0.000 2.403 269 G HA2 -0.192 3.768 3.960 0.001 0.000 0.216 269 G HA3 -0.192 3.768 3.960 0.001 0.000 0.216 269 G C 1.703 176.726 174.900 0.204 0.000 1.154 269 G CA 0.700 45.922 45.100 0.204 0.000 0.784 269 G HN 0.476 nan 8.290 nan 0.000 0.538 270 A N 0.305 123.247 122.820 0.204 0.000 1.929 270 A HA 0.145 4.466 4.320 0.001 0.000 0.216 270 A C 2.116 179.874 177.584 0.291 0.000 1.176 270 A CA 1.327 53.492 52.037 0.213 0.000 0.628 270 A CB -0.496 18.652 19.000 0.246 0.000 0.816 270 A HN 0.369 nan 8.150 nan 0.000 0.444 271 F N 0.735 120.782 119.950 0.162 0.000 2.102 271 F HA -0.164 4.363 4.527 0.001 0.000 0.298 271 F C 2.704 178.505 175.800 0.000 0.000 1.105 271 F CA 1.889 59.949 58.000 0.100 0.000 1.239 271 F CB -0.424 38.595 39.000 0.032 0.000 0.991 271 F HN 0.227 nan 8.300 nan 0.000 0.474 272 S N -0.006 115.819 115.700 0.209 0.000 2.359 272 S HA -0.223 4.248 4.470 0.001 0.000 0.224 272 S C 1.747 176.314 174.600 -0.056 0.000 1.035 272 S CA 1.870 60.118 58.200 0.080 0.000 1.018 272 S CB -0.600 62.893 63.200 0.487 0.000 0.876 272 S HN 0.492 nan 8.310 nan 0.000 0.448 273 D N 0.472 120.884 120.400 0.022 0.000 2.219 273 D HA 0.004 4.645 4.640 0.001 0.000 0.205 273 D C 1.986 178.249 176.300 -0.061 0.000 0.970 273 D CA 1.059 55.055 54.000 -0.007 0.000 0.851 273 D CB -0.880 39.931 40.800 0.019 0.000 0.943 273 D HN 0.539 nan 8.370 nan 0.000 0.488 274 G N 0.603 109.337 108.800 -0.111 0.000 2.471 274 G HA2 -0.149 3.811 3.960 0.001 0.000 0.219 274 G HA3 -0.149 3.811 3.960 0.001 0.000 0.219 274 G C 1.638 176.409 174.900 -0.215 0.000 1.125 274 G CA 0.039 45.067 45.100 -0.120 0.000 0.775 274 G HN 0.271 nan 8.290 nan 0.000 0.548 275 L N 0.457 121.455 121.223 -0.376 0.000 2.456 275 L HA 0.079 4.419 4.340 0.001 0.000 0.224 275 L C 2.949 179.634 176.870 -0.308 0.000 1.148 275 L CA 0.587 55.179 54.840 -0.413 0.000 0.825 275 L CB -0.089 41.627 42.059 -0.571 0.000 0.937 275 L HN 0.287 nan 8.230 nan 0.000 0.450 276 A N -1.445 121.183 122.820 -0.321 0.000 2.218 276 A HA -0.017 4.303 4.320 0.001 0.000 0.209 276 A C 0.706 177.860 177.584 -0.716 0.000 1.168 276 A CA 0.412 52.174 52.037 -0.459 0.000 0.804 276 A CB -0.480 18.227 19.000 -0.488 0.000 0.834 276 A HN 0.499 nan 8.150 nan 0.000 0.482 277 H N -1.324 117.655 119.070 -0.153 0.000 2.676 277 H HA 0.275 4.832 4.556 0.001 0.000 0.238 277 H C 0.680 175.933 175.328 -0.126 0.000 1.276 277 H CA -0.567 55.399 56.048 -0.137 0.000 0.983 277 H CB 0.514 30.179 29.762 -0.162 0.000 2.000 277 H HN 0.167 nan 8.280 nan 0.000 0.584 278 L N 0.700 121.867 121.223 -0.094 0.000 2.187 278 L HA -0.162 4.179 4.340 0.001 0.000 0.213 278 L C 1.311 178.145 176.870 -0.059 0.000 1.100 278 L CA 1.657 56.437 54.840 -0.100 0.000 0.765 278 L CB -0.201 41.770 42.059 -0.148 0.000 0.904 278 L HN 0.513 nan 8.230 nan 0.000 0.437 279 D N -1.487 118.890 120.400 -0.039 0.000 2.340 279 D HA -0.019 4.622 4.640 0.001 0.000 0.220 279 D C 0.493 176.787 176.300 -0.010 0.000 1.039 279 D CA 0.322 54.309 54.000 -0.022 0.000 0.866 279 D CB 0.185 40.973 40.800 -0.020 0.000 0.913 279 D HN 0.254 nan 8.370 nan 0.000 0.523 280 N N 0.431 119.130 118.700 -0.001 0.000 2.639 280 N HA 0.090 4.830 4.740 0.001 0.000 0.265 280 N C 0.722 176.221 175.510 -0.019 0.000 1.689 280 N CA -0.040 53.001 53.050 -0.016 0.000 0.813 280 N CB 0.029 38.501 38.487 -0.025 0.000 1.353 280 N HN -0.126 nan 8.380 nan 0.000 0.510 281 L N 0.118 121.347 121.223 0.010 0.000 2.093 281 L HA -0.007 4.334 4.340 0.001 0.000 0.208 281 L C 2.076 179.014 176.870 0.114 0.000 1.085 281 L CA 0.942 55.838 54.840 0.094 0.000 0.755 281 L CB -0.087 42.036 42.059 0.107 0.000 0.904 281 L HN 0.309 nan 8.230 nan 0.000 0.435 282 K N 0.021 120.429 120.400 0.013 0.000 2.057 282 K HA -0.117 4.204 4.320 0.001 0.000 0.207 282 K C 2.115 178.720 176.600 0.008 0.000 1.049 282 K CA 1.378 57.656 56.287 -0.016 0.000 0.931 282 K CB -0.408 31.984 32.500 -0.180 0.000 0.714 282 K HN 0.392 nan 8.250 nan 0.000 0.440 283 G N 0.359 109.137 108.800 -0.035 0.000 2.403 283 G HA2 -0.187 3.774 3.960 0.001 0.000 0.216 283 G HA3 -0.187 3.774 3.960 0.001 0.000 0.216 283 G C 1.437 176.266 174.900 -0.119 0.000 1.154 283 G CA 0.961 46.027 45.100 -0.057 0.000 0.784 283 G HN 0.207 nan 8.290 nan 0.000 0.538 284 T N 0.566 115.001 114.554 -0.199 0.000 2.867 284 T HA -0.005 4.345 4.350 0.001 0.000 0.268 284 T C 1.499 175.889 174.700 -0.517 0.000 1.057 284 T CA 0.686 62.532 62.100 -0.423 0.000 1.136 284 T CB -0.236 68.285 68.868 -0.578 0.000 0.874 284 T HN 0.295 nan 8.240 nan 0.000 0.466 285 F N 0.377 120.286 119.950 -0.067 0.000 2.639 285 F HA 0.508 5.035 4.527 0.001 0.000 0.302 285 F C 2.027 177.826 175.800 -0.002 0.000 1.097 285 F CA -0.567 57.404 58.000 -0.049 0.000 1.294 285 F CB -0.143 38.805 39.000 -0.086 0.000 1.027 285 F HN 0.067 nan 8.300 nan 0.000 0.550 286 A N 0.237 123.128 122.820 0.118 0.000 1.865 286 A HA -0.199 4.121 4.320 0.001 0.000 0.217 286 A C 2.272 179.925 177.584 0.114 0.000 1.191 286 A CA 2.596 54.707 52.037 0.124 0.000 0.623 286 A CB -1.131 17.918 19.000 0.081 0.000 0.826 286 A HN 0.303 nan 8.150 nan 0.000 0.444 287 T N 0.315 114.914 114.554 0.074 0.000 2.821 287 T HA -0.034 4.316 4.350 0.001 0.000 0.267 287 T C 1.789 176.560 174.700 0.118 0.000 1.046 287 T CA 1.317 63.459 62.100 0.071 0.000 1.139 287 T CB -0.328 68.561 68.868 0.035 0.000 0.871 287 T HN 0.334 nan 8.240 nan 0.000 0.454 288 L N 0.818 122.142 121.223 0.168 0.000 2.141 288 L HA -0.075 4.266 4.340 0.001 0.000 0.209 288 L C 2.876 179.945 176.870 0.331 0.000 1.094 288 L CA 0.849 55.854 54.840 0.276 0.000 0.763 288 L CB -0.497 41.754 42.059 0.320 0.000 0.908 288 L HN 0.292 nan 8.230 nan 0.000 0.437 289 S N -0.080 115.759 115.700 0.231 0.000 2.356 289 S HA -0.217 4.254 4.470 0.001 0.000 0.223 289 S C 1.820 176.518 174.600 0.164 0.000 1.032 289 S CA 1.524 59.873 58.200 0.249 0.000 1.005 289 S CB -0.075 63.279 63.200 0.257 0.000 0.867 289 S HN 0.433 nan 8.310 nan 0.000 0.449 290 E N 0.269 120.534 120.200 0.108 0.000 2.085 290 E HA -0.168 4.183 4.350 0.001 0.000 0.194 290 E C 2.106 178.695 176.600 -0.018 0.000 0.994 290 E CA 1.357 57.775 56.400 0.031 0.000 0.801 290 E CB -0.311 29.423 29.700 0.056 0.000 0.743 290 E HN 0.411 nan 8.360 nan 0.000 0.453 291 L N 0.629 121.873 121.223 0.035 0.000 2.017 291 L HA -0.194 4.147 4.340 0.001 0.000 0.208 291 L C 1.980 178.787 176.870 -0.105 0.000 1.073 291 L CA 2.012 56.833 54.840 -0.033 0.000 0.745 291 L CB -0.406 41.642 42.059 -0.017 0.000 0.894 291 L HN 0.095 nan 8.230 nan 0.000 0.432 292 H N -2.235 116.824 119.070 -0.019 0.000 2.421 292 H HA -0.156 4.400 4.556 0.001 0.000 0.298 292 H C 2.331 177.568 175.328 -0.152 0.000 1.087 292 H CA 1.673 57.741 56.048 0.033 0.000 1.330 292 H CB -0.468 29.496 29.762 0.336 0.000 1.388 292 H HN 0.556 nan 8.280 nan 0.000 0.526 293 C N 0.268 119.334 119.300 -0.391 0.000 2.631 293 C HA -0.073 4.387 4.460 0.001 0.000 0.283 293 C C 2.255 177.009 174.990 -0.394 0.000 1.295 293 C CA 0.852 59.383 59.018 -0.811 0.000 1.697 293 C CB -0.423 26.530 27.740 -1.312 0.000 2.128 293 C HN 0.535 nan 8.230 nan 0.000 0.503 294 D N 0.441 120.668 120.400 -0.288 0.000 2.149 294 D HA -0.055 4.585 4.640 0.001 0.000 0.201 294 D C 2.139 178.305 176.300 -0.223 0.000 0.972 294 D CA 1.135 55.042 54.000 -0.156 0.000 0.835 294 D CB -0.250 40.525 40.800 -0.041 0.000 0.966 294 D HN 0.522 nan 8.370 nan 0.000 0.476 295 K N -0.065 120.138 120.400 -0.329 0.000 2.306 295 K HA 0.226 4.546 4.320 0.001 0.000 0.200 295 K C 2.254 178.475 176.600 -0.632 0.000 1.083 295 K CA 0.070 56.138 56.287 -0.364 0.000 0.959 295 K CB 0.033 32.427 32.500 -0.177 0.000 0.994 295 K HN 0.156 nan 8.250 nan 0.000 0.492 296 L N 0.618 121.527 121.223 -0.524 0.000 2.375 296 L HA 0.070 4.411 4.340 0.001 0.000 0.215 296 L C -0.211 176.491 176.870 -0.280 0.000 1.108 296 L CA 0.228 54.843 54.840 -0.375 0.000 0.830 296 L CB -0.578 41.298 42.059 -0.305 0.000 0.959 296 L HN 0.319 nan 8.230 nan 0.000 0.457 297 H N -1.129 117.963 119.070 0.038 0.000 2.770 297 H HA -0.102 4.454 4.556 0.001 0.000 0.309 297 H C -0.303 175.160 175.328 0.227 0.000 1.206 297 H CA 0.137 56.253 56.048 0.113 0.000 1.147 297 H CB -2.270 27.558 29.762 0.109 0.000 1.422 297 H HN 0.082 nan 8.280 nan 0.000 0.420 298 V N 1.589 121.608 119.914 0.174 0.000 2.385 298 V HA 0.035 4.155 4.120 0.001 0.000 0.269 298 V C 1.020 177.152 176.094 0.065 0.000 1.043 298 V CA -0.540 61.751 62.300 -0.016 0.000 0.906 298 V CB 1.634 33.333 31.823 -0.207 0.000 0.995 298 V HN 0.295 nan 8.190 nan 0.000 0.467 299 D N 7.686 128.136 120.400 0.084 0.000 2.472 299 D HA 0.068 4.708 4.640 0.001 0.000 0.248 299 D C -1.499 174.532 176.300 -0.449 0.000 1.174 299 D CA -1.629 52.333 54.000 -0.063 0.000 0.883 299 D CB 1.761 42.584 40.800 0.040 0.000 1.149 299 D HN 0.236 nan 8.370 nan 0.000 0.488 300 P HA -0.128 nan 4.420 nan 0.000 0.223 300 P C 0.941 177.915 177.300 -0.543 0.000 1.144 300 P CA 0.676 63.241 63.100 -0.892 0.000 0.783 300 P CB 0.294 31.638 31.700 -0.593 0.000 0.771 301 E N -0.581 119.436 120.200 -0.306 0.000 2.209 301 E HA -0.167 4.184 4.350 0.001 0.000 0.196 301 E C 1.650 178.167 176.600 -0.140 0.000 0.993 301 E CA 0.794 57.105 56.400 -0.147 0.000 0.819 301 E CB -0.757 28.910 29.700 -0.056 0.000 0.745 301 E HN 0.380 nan 8.360 nan 0.000 0.477 302 N N 0.224 118.786 118.700 -0.230 0.000 2.223 302 N HA -0.131 4.609 4.740 0.001 0.000 0.185 302 N C 1.679 177.156 175.510 -0.055 0.000 1.016 302 N CA 0.803 53.771 53.050 -0.136 0.000 0.863 302 N CB -0.297 38.110 38.487 -0.134 0.000 0.983 302 N HN 0.162 nan 8.380 nan 0.000 0.429 303 F N 1.634 121.553 119.950 -0.051 0.000 2.186 303 F HA 0.013 4.540 4.527 0.001 0.000 0.299 303 F C 2.411 178.173 175.800 -0.063 0.000 1.090 303 F CA 0.573 58.527 58.000 -0.077 0.000 1.307 303 F CB -0.710 38.215 39.000 -0.124 0.000 1.019 303 F HN -0.039 nan 8.300 nan 0.000 0.489 304 R N 0.198 120.756 120.500 0.098 0.000 2.075 304 R HA -0.080 4.260 4.340 0.001 0.000 0.232 304 R C 2.255 178.551 176.300 -0.006 0.000 1.126 304 R CA 1.166 57.289 56.100 0.038 0.000 0.963 304 R CB -0.748 29.554 30.300 0.005 0.000 0.858 304 R HN 0.301 nan 8.270 nan 0.000 0.435 305 L N 0.530 121.715 121.223 -0.063 0.000 2.046 305 L HA -0.199 4.141 4.340 0.001 0.000 0.208 305 L C 2.444 179.288 176.870 -0.042 0.000 1.077 305 L CA 0.765 55.508 54.840 -0.161 0.000 0.747 305 L CB -0.470 41.401 42.059 -0.313 0.000 0.896 305 L HN 0.180 nan 8.230 nan 0.000 0.432 306 L N 0.333 121.566 121.223 0.016 0.000 2.046 306 L HA -0.078 4.263 4.340 0.001 0.000 0.208 306 L C 2.354 179.227 176.870 0.005 0.000 1.077 306 L CA 2.095 56.954 54.840 0.031 0.000 0.747 306 L CB -1.106 40.989 42.059 0.061 0.000 0.896 306 L HN 0.138 nan 8.230 nan 0.000 0.432 307 G N -0.689 108.124 108.800 0.021 0.000 2.440 307 G HA2 -0.313 3.647 3.960 0.001 0.000 0.218 307 G HA3 -0.313 3.647 3.960 0.001 0.000 0.218 307 G C 1.436 176.364 174.900 0.047 0.000 1.154 307 G CA 0.885 46.002 45.100 0.028 0.000 0.767 307 G HN 0.466 nan 8.290 nan 0.000 0.552 308 N N 0.281 119.010 118.700 0.049 0.000 2.216 308 N HA -0.070 4.671 4.740 0.001 0.000 0.183 308 N C 2.325 177.878 175.510 0.072 0.000 1.017 308 N CA 0.928 54.021 53.050 0.071 0.000 0.861 308 N CB -0.464 38.062 38.487 0.064 0.000 0.986 308 N HN 0.191 nan 8.380 nan 0.000 0.428 309 V N 1.477 121.432 119.914 0.069 0.000 2.343 309 V HA -0.162 3.959 4.120 0.001 0.000 0.247 309 V C 2.344 178.435 176.094 -0.006 0.000 1.051 309 V CA 0.950 63.284 62.300 0.056 0.000 1.036 309 V CB -0.486 31.380 31.823 0.073 0.000 0.654 309 V HN 0.185 nan 8.190 nan 0.000 0.451 310 L N 0.014 121.220 121.223 -0.028 0.000 2.046 310 L HA -0.113 4.227 4.340 0.001 0.000 0.208 310 L C 2.356 179.188 176.870 -0.065 0.000 1.077 310 L CA 1.860 56.657 54.840 -0.071 0.000 0.747 310 L CB -0.550 41.427 42.059 -0.136 0.000 0.896 310 L HN 0.134 nan 8.230 nan 0.000 0.432 311 V N -1.245 118.672 119.914 0.004 0.000 2.343 311 V HA -0.349 3.772 4.120 0.001 0.000 0.247 311 V C 2.633 178.669 176.094 -0.098 0.000 1.051 311 V CA 1.851 64.167 62.300 0.026 0.000 1.036 311 V CB -0.815 31.129 31.823 0.200 0.000 0.654 311 V HN 0.635 nan 8.190 nan 0.000 0.451 312 C N -0.795 118.485 119.300 -0.033 0.000 2.425 312 C HA -0.094 4.366 4.460 0.001 0.000 0.277 312 C C 2.748 177.680 174.990 -0.098 0.000 1.280 312 C CA 0.759 59.752 59.018 -0.043 0.000 1.744 312 C CB -0.795 26.939 27.740 -0.010 0.000 1.989 312 C HN 0.443 nan 8.230 nan 0.000 0.491 313 V N 0.946 120.794 119.914 -0.110 0.000 2.358 313 V HA -0.200 3.920 4.120 0.001 0.000 0.246 313 V C 2.323 178.330 176.094 -0.146 0.000 1.047 313 V CA 1.754 63.996 62.300 -0.097 0.000 1.035 313 V CB -0.556 31.204 31.823 -0.105 0.000 0.658 313 V HN 0.557 nan 8.190 nan 0.000 0.452 314 L N -0.009 121.038 121.223 -0.293 0.000 2.046 314 L HA -0.148 4.192 4.340 0.001 0.000 0.208 314 L C 2.721 179.263 176.870 -0.546 0.000 1.077 314 L CA 1.555 56.158 54.840 -0.396 0.000 0.747 314 L CB -0.812 40.830 42.059 -0.695 0.000 0.896 314 L HN 0.365 nan 8.230 nan 0.000 0.432 315 A N -1.045 121.323 122.820 -0.752 0.000 1.898 315 A HA -0.265 4.056 4.320 0.001 0.000 0.216 315 A C 2.278 179.834 177.584 -0.046 0.000 1.181 315 A CA 1.562 53.382 52.037 -0.362 0.000 0.620 315 A CB -0.915 18.035 19.000 -0.084 0.000 0.819 315 A HN 0.506 nan 8.150 nan 0.000 0.442 316 H N -2.079 116.909 119.070 -0.136 0.000 2.389 316 H HA -0.181 4.375 4.556 0.001 0.000 0.299 316 H C 2.091 177.342 175.328 -0.128 0.000 1.081 316 H CA 1.951 57.942 56.048 -0.094 0.000 1.345 316 H CB -0.032 29.679 29.762 -0.084 0.000 1.393 316 H HN 0.693 nan 8.280 nan 0.000 0.520 317 H N -0.641 118.243 119.070 -0.311 0.000 2.363 317 H HA -0.046 4.511 4.556 0.001 0.000 0.301 317 H C 1.326 176.244 175.328 -0.685 0.000 1.074 317 H CA 1.799 57.508 56.048 -0.564 0.000 1.354 317 H CB -0.116 29.244 29.762 -0.671 0.000 1.397 317 H HN 0.245 nan 8.280 nan 0.000 0.516 318 F N -0.624 119.249 119.950 -0.128 0.000 2.721 318 F HA 0.217 4.744 4.527 0.001 0.000 0.301 318 F C 1.987 177.767 175.800 -0.033 0.000 1.096 318 F CA 0.260 58.211 58.000 -0.081 0.000 1.308 318 F CB 0.301 39.322 39.000 0.035 0.000 1.086 318 F HN 0.416 nan 8.300 nan 0.000 0.587 319 G N 2.202 111.046 108.800 0.074 0.000 2.660 319 G HA2 -0.479 3.481 3.960 0.001 0.000 0.321 319 G HA3 -0.479 3.481 3.960 0.001 0.000 0.321 319 G C 1.382 176.375 174.900 0.155 0.000 1.246 319 G CA 0.932 46.078 45.100 0.076 0.000 1.000 319 G HN 0.450 nan 8.290 nan 0.000 0.550 320 K N 0.844 121.309 120.400 0.108 0.000 2.280 320 K HA 0.069 4.390 4.320 0.001 0.000 0.202 320 K C 2.010 178.682 176.600 0.120 0.000 1.047 320 K CA 1.874 58.222 56.287 0.102 0.000 0.942 320 K CB -0.128 32.409 32.500 0.061 0.000 0.739 320 K HN 0.626 nan 8.250 nan 0.000 0.457 321 E N 0.315 120.609 120.200 0.156 0.000 2.268 321 E HA -0.109 4.242 4.350 0.001 0.000 0.195 321 E C -0.143 176.558 176.600 0.168 0.000 0.995 321 E CA 0.414 56.898 56.400 0.140 0.000 0.836 321 E CB -0.025 29.768 29.700 0.155 0.000 0.763 321 E HN 0.260 nan 8.360 nan 0.000 0.491 322 F N 2.855 122.852 119.950 0.078 0.000 2.626 322 F HA 0.028 4.556 4.527 0.001 0.000 0.353 322 F C 0.552 176.389 175.800 0.060 0.000 1.230 322 F CA -0.375 57.665 58.000 0.066 0.000 1.298 322 F CB -0.469 38.593 39.000 0.103 0.000 1.670 322 F HN -0.229 nan 8.300 nan 0.000 0.633 323 T N 1.556 116.043 114.554 -0.112 0.000 2.802 323 T HA 0.162 4.513 4.350 0.001 0.000 0.305 323 T C -1.562 173.028 174.700 -0.184 0.000 1.053 323 T CA -1.340 60.702 62.100 -0.097 0.000 1.058 323 T CB 1.000 69.832 68.868 -0.060 0.000 0.988 323 T HN 0.166 nan 8.240 nan 0.000 0.539 324 P HA -0.013 nan 4.420 nan 0.000 0.216 324 P C -1.492 175.744 177.300 -0.107 0.000 1.153 324 P CA 1.141 64.189 63.100 -0.086 0.000 0.858 324 P CB -1.024 30.657 31.700 -0.031 0.000 0.789 325 P HA -0.083 nan 4.420 nan 0.000 0.216 325 P C 1.624 178.862 177.300 -0.104 0.000 1.153 325 P CA 0.958 64.013 63.100 -0.075 0.000 0.844 325 P CB -0.386 31.282 31.700 -0.053 0.000 0.787 326 V N 0.142 119.959 119.914 -0.161 0.000 2.343 326 V HA -0.279 3.842 4.120 0.001 0.000 0.247 326 V C 2.710 178.650 176.094 -0.257 0.000 1.051 326 V CA 1.967 64.165 62.300 -0.170 0.000 1.036 326 V CB -1.206 30.492 31.823 -0.209 0.000 0.654 326 V HN 0.207 nan 8.190 nan 0.000 0.451 327 Q N 0.038 119.506 119.800 -0.555 0.000 2.096 327 Q HA -0.235 4.106 4.340 0.001 0.000 0.204 327 Q C 2.237 178.222 176.000 -0.024 0.000 0.982 327 Q CA 2.104 57.656 55.803 -0.419 0.000 0.850 327 Q CB -0.294 28.261 28.738 -0.304 0.000 0.901 327 Q HN 0.620 nan 8.270 nan 0.000 0.422 328 A N 0.824 123.618 122.820 -0.043 0.000 1.908 328 A HA -0.142 4.178 4.320 0.001 0.000 0.218 328 A C 2.292 179.886 177.584 0.017 0.000 1.181 328 A CA 1.780 53.819 52.037 0.005 0.000 0.627 328 A CB -0.978 18.015 19.000 -0.013 0.000 0.818 328 A HN 0.590 nan 8.150 nan 0.000 0.445 329 A N -1.552 121.265 122.820 -0.004 0.000 1.877 329 A HA -0.082 4.239 4.320 0.001 0.000 0.216 329 A C 2.099 179.651 177.584 -0.052 0.000 1.186 329 A CA 1.546 53.551 52.037 -0.053 0.000 0.620 329 A CB -0.804 18.141 19.000 -0.090 0.000 0.822 329 A HN 0.578 nan 8.150 nan 0.000 0.443 330 Y N 0.176 120.508 120.300 0.053 0.000 2.293 330 Y HA -0.188 4.363 4.550 0.001 0.000 0.291 330 Y C 2.855 178.838 175.900 0.138 0.000 1.137 330 Y CA 1.626 59.817 58.100 0.151 0.000 1.202 330 Y CB -0.016 38.631 38.460 0.311 0.000 0.990 330 Y HN 0.319 nan 8.280 nan 0.000 0.537 331 Q N 0.503 120.445 119.800 0.236 0.000 2.084 331 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 331 Q C 2.031 178.090 176.000 0.099 0.000 0.978 331 Q CA 1.411 57.312 55.803 0.163 0.000 0.844 331 Q CB -0.296 28.515 28.738 0.121 0.000 0.898 331 Q HN 0.509 nan 8.270 nan 0.000 0.426 332 K N 0.005 120.437 120.400 0.053 0.000 2.057 332 K HA -0.087 4.234 4.320 0.001 0.000 0.207 332 K C 2.225 178.825 176.600 -0.001 0.000 1.049 332 K CA 1.164 57.459 56.287 0.014 0.000 0.931 332 K CB -0.072 32.416 32.500 -0.018 0.000 0.714 332 K HN -0.019 nan 8.250 nan 0.000 0.440 333 V N 0.782 120.684 119.914 -0.021 0.000 2.295 333 V HA -0.200 3.920 4.120 0.001 0.000 0.246 333 V C 2.135 178.253 176.094 0.040 0.000 1.049 333 V CA 1.450 63.718 62.300 -0.052 0.000 1.024 333 V CB -0.191 31.541 31.823 -0.152 0.000 0.648 333 V HN 0.161 nan 8.190 nan 0.000 0.447 334 V N -0.092 119.913 119.914 0.152 0.000 2.626 334 V HA -0.167 3.954 4.120 0.001 0.000 0.252 334 V C 2.487 178.638 176.094 0.094 0.000 1.067 334 V CA 1.921 64.338 62.300 0.196 0.000 1.081 334 V CB -0.158 31.802 31.823 0.229 0.000 0.686 334 V HN 0.531 nan 8.190 nan 0.000 0.468 335 A N -0.378 122.480 122.820 0.063 0.000 1.930 335 A HA 0.072 4.392 4.320 0.001 0.000 0.215 335 A C 2.312 179.899 177.584 0.005 0.000 1.176 335 A CA 1.469 53.527 52.037 0.036 0.000 0.632 335 A CB -1.021 18.001 19.000 0.037 0.000 0.819 335 A HN 0.559 nan 8.150 nan 0.000 0.445 336 G N -0.448 108.345 108.800 -0.011 0.000 2.402 336 G HA2 -0.084 3.876 3.960 0.001 0.000 0.216 336 G HA3 -0.084 3.876 3.960 0.001 0.000 0.216 336 G C 1.481 176.331 174.900 -0.083 0.000 1.162 336 G CA 1.231 46.308 45.100 -0.039 0.000 0.777 336 G HN 0.285 nan 8.290 nan 0.000 0.539 337 V N 1.488 121.329 119.914 -0.122 0.000 2.358 337 V HA -0.092 4.029 4.120 0.001 0.000 0.246 337 V C 3.306 179.208 176.094 -0.320 0.000 1.047 337 V CA 1.933 64.055 62.300 -0.298 0.000 1.035 337 V CB -0.731 30.925 31.823 -0.279 0.000 0.658 337 V HN 0.460 nan 8.190 nan 0.000 0.452 338 A N 0.319 123.052 122.820 -0.146 0.000 1.933 338 A HA -0.209 4.112 4.320 0.001 0.000 0.218 338 A C 2.049 179.613 177.584 -0.034 0.000 1.175 338 A CA 1.958 53.953 52.037 -0.070 0.000 0.628 338 A CB -0.605 18.431 19.000 0.060 0.000 0.814 338 A HN 0.582 nan 8.150 nan 0.000 0.444 339 N N 0.458 119.139 118.700 -0.030 0.000 2.188 339 N HA -0.051 4.689 4.740 0.001 0.000 0.184 339 N C 1.853 177.371 175.510 0.012 0.000 1.018 339 N CA 1.500 54.556 53.050 0.009 0.000 0.858 339 N CB -0.573 37.919 38.487 0.007 0.000 0.989 339 N HN 0.450 nan 8.380 nan 0.000 0.426 340 A N 0.863 123.650 122.820 -0.056 0.000 1.933 340 A HA -0.019 4.302 4.320 0.001 0.000 0.218 340 A C 2.275 179.863 177.584 0.007 0.000 1.175 340 A CA 0.861 52.890 52.037 -0.014 0.000 0.628 340 A CB -0.661 18.348 19.000 0.015 0.000 0.814 340 A HN 0.225 nan 8.150 nan 0.000 0.444 341 L N -1.205 119.899 121.223 -0.198 0.000 2.291 341 L HA -0.070 4.271 4.340 0.001 0.000 0.214 341 L C 2.611 179.555 176.870 0.124 0.000 1.120 341 L CA 0.784 55.469 54.840 -0.258 0.000 0.799 341 L CB -0.163 41.287 42.059 -1.016 0.000 0.925 341 L HN 0.436 nan 8.230 nan 0.000 0.446 342 A N -2.294 120.618 122.820 0.153 0.000 2.308 342 A HA -0.084 4.237 4.320 0.001 0.000 0.217 342 A C 1.998 179.744 177.584 0.270 0.000 1.216 342 A CA -0.005 52.109 52.037 0.128 0.000 0.864 342 A CB -0.642 18.335 19.000 -0.038 0.000 0.902 342 A HN 0.384 nan 8.150 nan 0.000 0.499 343 H N 0.466 119.639 119.070 0.173 0.000 2.387 343 H HA -0.035 4.521 4.556 0.001 0.000 0.299 343 H C 0.726 176.175 175.328 0.202 0.000 1.090 343 H CA 1.315 57.456 56.048 0.154 0.000 1.332 343 H CB 0.306 30.133 29.762 0.108 0.000 1.386 343 H HN 0.187 nan 8.280 nan 0.000 0.516 344 K N 0.498 121.038 120.400 0.233 0.000 2.417 344 K HA 0.013 4.334 4.320 0.001 0.000 0.196 344 K C -0.429 176.303 176.600 0.220 0.000 1.023 344 K CA -0.146 56.238 56.287 0.162 0.000 1.122 344 K CB -0.322 32.278 32.500 0.167 0.000 0.850 344 K HN 0.315 nan 8.250 nan 0.000 0.521 345 Y N 1.581 121.923 120.300 0.070 0.000 2.511 345 Y HA -0.049 4.502 4.550 0.001 0.000 0.332 345 Y C 1.138 177.053 175.900 0.026 0.000 1.177 345 Y CA 0.078 58.183 58.100 0.008 0.000 1.422 345 Y CB 0.432 38.903 38.460 0.019 0.000 1.271 345 Y HN 0.275 nan 8.280 nan 0.000 0.550 346 H N 0.000 119.130 119.070 0.100 0.000 2.539 346 H HA 0.000 4.556 4.556 0.001 0.000 0.296 346 H CA 0.000 56.084 56.048 0.060 0.000 1.023 346 H CB 0.000 29.772 29.762 0.017 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496