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 2ggx_1_A DATA FIRST_RESID 205 DATA SEQUENCE ASLRQQVEAL QGQVQHLQAA FSQYKKVELF PNGQSVGEKI FKTAGFVKPF DATA SEQUENCE TEAQLLcTQA GGQLASPRSA AENAALQQLV VAKNEAAFLS MTDSKTEGKF DATA SEQUENCE TYPTGESLVY SNWAPGEPND DGGSEDcVEI FTNGKWNDRA cGEKRLVVcE DATA SEQUENCE F 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 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.581 177.584 -0.005 0.000 1.274 205 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 205 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 206 S N 0.514 116.211 115.700 -0.005 0.000 4.069 206 S HA 0.444 4.914 4.470 -0.000 0.000 0.192 206 S C 0.364 174.960 174.600 -0.006 0.000 1.441 206 S CA 0.375 58.572 58.200 -0.005 0.000 0.994 206 S CB 0.106 63.303 63.200 -0.004 0.000 1.456 206 S HN 1.026 nan 8.310 nan 0.000 0.458 207 L N 1.300 122.519 121.223 -0.007 0.000 2.781 207 L HA 0.450 4.790 4.340 -0.000 0.000 0.245 207 L C 2.180 179.044 176.870 -0.010 0.000 1.118 207 L CA 0.339 55.174 54.840 -0.009 0.000 0.918 207 L CB -0.191 41.863 42.059 -0.008 0.000 1.246 207 L HN 0.548 nan 8.230 nan 0.000 0.526 208 R N 0.036 120.531 120.500 -0.009 0.000 2.091 208 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 208 R C 1.916 178.209 176.300 -0.011 0.000 1.136 208 R CA 1.974 58.068 56.100 -0.010 0.000 0.959 208 R CB -0.129 30.166 30.300 -0.008 0.000 0.856 208 R HN 0.538 nan 8.270 nan 0.000 0.437 209 Q N 0.518 120.312 119.800 -0.010 0.000 2.297 209 Q HA -0.203 4.136 4.340 -0.000 0.000 0.204 209 Q C 1.617 177.609 176.000 -0.013 0.000 0.962 209 Q CA 1.577 57.374 55.803 -0.010 0.000 0.879 209 Q CB -0.256 28.478 28.738 -0.007 0.000 0.947 209 Q HN 0.575 nan 8.270 nan 0.000 0.462 210 Q N 0.309 120.101 119.800 -0.013 0.000 2.061 210 Q HA -0.028 4.311 4.340 -0.000 0.000 0.195 210 Q C 2.130 178.118 176.000 -0.020 0.000 0.967 210 Q CA 1.229 57.023 55.803 -0.015 0.000 0.829 210 Q CB 0.160 28.890 28.738 -0.013 0.000 0.900 210 Q HN 0.256 nan 8.270 nan 0.000 0.450 211 V N 0.768 120.671 119.914 -0.019 0.000 2.515 211 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 211 V C 1.962 178.039 176.094 -0.028 0.000 1.058 211 V CA 2.390 64.676 62.300 -0.023 0.000 1.064 211 V CB -0.271 31.541 31.823 -0.019 0.000 0.675 211 V HN 0.503 nan 8.190 nan 0.000 0.461 212 E N -0.396 119.789 120.200 -0.026 0.000 2.152 212 E HA -0.111 4.238 4.350 -0.000 0.000 0.192 212 E C 2.147 178.722 176.600 -0.041 0.000 0.983 212 E CA 1.088 57.470 56.400 -0.030 0.000 0.818 212 E CB -0.231 29.456 29.700 -0.022 0.000 0.758 212 E HN 0.707 nan 8.360 nan 0.000 0.467 213 A N 0.832 123.630 122.820 -0.036 0.000 1.898 213 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 213 A C 2.127 179.675 177.584 -0.060 0.000 1.181 213 A CA 0.771 52.783 52.037 -0.042 0.000 0.620 213 A CB -0.523 18.461 19.000 -0.026 0.000 0.819 213 A HN 0.284 nan 8.150 nan 0.000 0.442 214 L N -0.594 120.600 121.223 -0.050 0.000 2.083 214 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 214 L C 2.901 179.727 176.870 -0.075 0.000 1.083 214 L CA 1.376 56.184 54.840 -0.054 0.000 0.752 214 L CB -0.544 41.491 42.059 -0.039 0.000 0.899 214 L HN 0.507 nan 8.230 nan 0.000 0.433 215 Q N -0.400 119.356 119.800 -0.073 0.000 2.077 215 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 215 Q C 2.265 178.180 176.000 -0.142 0.000 0.989 215 Q CA 1.705 57.459 55.803 -0.082 0.000 0.853 215 Q CB -0.527 28.173 28.738 -0.064 0.000 0.907 215 Q HN 0.639 nan 8.270 nan 0.000 0.418 216 G N 0.661 109.342 108.800 -0.198 0.000 2.418 216 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 216 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 216 G C 1.277 175.840 174.900 -0.560 0.000 1.158 216 G CA 0.689 45.532 45.100 -0.428 0.000 0.771 216 G HN 0.295 nan 8.290 nan 0.000 0.545 217 Q N -0.312 119.334 119.800 -0.257 0.000 2.020 217 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 217 Q C 2.902 178.863 176.000 -0.065 0.000 0.982 217 Q CA 1.557 57.290 55.803 -0.117 0.000 0.838 217 Q CB -0.335 28.374 28.738 -0.050 0.000 0.899 217 Q HN 0.367 nan 8.270 nan 0.000 0.423 218 V N 1.120 120.991 119.914 -0.070 0.000 2.407 218 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 218 V C 2.086 178.172 176.094 -0.014 0.000 1.055 218 V CA 1.896 64.173 62.300 -0.038 0.000 1.049 218 V CB -0.500 31.297 31.823 -0.044 0.000 0.662 218 V HN 0.391 nan 8.190 nan 0.000 0.455 219 Q N -1.228 118.545 119.800 -0.045 0.000 2.172 219 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 219 Q C 2.120 178.191 176.000 0.118 0.000 0.964 219 Q CA 1.391 57.200 55.803 0.010 0.000 0.855 219 Q CB -0.160 28.564 28.738 -0.023 0.000 0.918 219 Q HN 0.768 nan 8.270 nan 0.000 0.444 220 H N -0.303 118.784 119.070 0.028 0.000 2.395 220 H HA -0.094 4.462 4.556 0.000 0.000 0.299 220 H C 1.991 177.351 175.328 0.053 0.000 1.070 220 H CA 0.553 56.623 56.048 0.037 0.000 1.356 220 H CB 0.301 30.080 29.762 0.028 0.000 1.401 220 H HN 0.102 nan 8.280 nan 0.000 0.524 221 L N 1.224 122.548 121.223 0.168 0.000 2.093 221 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 221 L C 2.085 179.046 176.870 0.151 0.000 1.085 221 L CA 1.519 56.432 54.840 0.121 0.000 0.755 221 L CB -0.413 41.677 42.059 0.052 0.000 0.904 221 L HN 0.213 nan 8.230 nan 0.000 0.435 222 Q N -0.928 118.950 119.800 0.129 0.000 2.124 222 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 222 Q C 2.219 178.337 176.000 0.196 0.000 0.977 222 Q CA 1.509 57.410 55.803 0.162 0.000 0.850 222 Q CB -0.265 28.534 28.738 0.102 0.000 0.901 222 Q HN 0.682 nan 8.270 nan 0.000 0.429 223 A N 0.982 123.897 122.820 0.158 0.000 1.873 223 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 223 A C 2.277 179.945 177.584 0.139 0.000 1.186 223 A CA 1.477 53.590 52.037 0.128 0.000 0.616 223 A CB -0.717 18.348 19.000 0.108 0.000 0.823 223 A HN 0.386 nan 8.150 nan 0.000 0.442 224 A N -1.129 121.796 122.820 0.174 0.000 1.902 224 A HA -0.037 4.282 4.320 -0.000 0.000 0.217 224 A C 2.053 179.815 177.584 0.297 0.000 1.181 224 A CA 1.621 53.795 52.037 0.228 0.000 0.623 224 A CB -0.746 18.377 19.000 0.205 0.000 0.818 224 A HN 0.675 nan 8.150 nan 0.000 0.443 225 F N 0.868 120.892 119.950 0.123 0.000 2.134 225 F HA -0.142 4.385 4.527 0.000 0.000 0.299 225 F C 2.675 178.543 175.800 0.114 0.000 1.097 225 F CA 1.694 59.758 58.000 0.106 0.000 1.264 225 F CB -0.549 38.480 39.000 0.047 0.000 1.001 225 F HN 0.226 nan 8.300 nan 0.000 0.479 226 S N -0.354 115.364 115.700 0.030 0.000 2.370 226 S HA -0.308 4.162 4.470 -0.000 0.000 0.226 226 S C 2.179 176.710 174.600 -0.116 0.000 1.033 226 S CA 1.742 59.898 58.200 -0.073 0.000 1.011 226 S CB -0.597 62.626 63.200 0.039 0.000 0.852 226 S HN 0.710 nan 8.310 nan 0.000 0.457 227 Q N -1.149 118.621 119.800 -0.049 0.000 2.046 227 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 227 Q C 1.767 177.664 176.000 -0.171 0.000 0.975 227 Q CA 1.713 57.454 55.803 -0.103 0.000 0.836 227 Q CB -0.324 28.355 28.738 -0.098 0.000 0.896 227 Q HN 0.731 nan 8.270 nan 0.000 0.428 228 Y N 0.724 120.937 120.300 -0.144 0.000 2.333 228 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 228 Y C 2.343 178.115 175.900 -0.214 0.000 1.144 228 Y CA 1.462 59.476 58.100 -0.143 0.000 1.228 228 Y CB 0.074 38.471 38.460 -0.105 0.000 0.985 228 Y HN 0.115 nan 8.280 nan 0.000 0.542 229 K N 0.550 120.806 120.400 -0.241 0.000 2.057 229 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 229 K C 1.907 178.424 176.600 -0.138 0.000 1.050 229 K CA 1.253 57.363 56.287 -0.296 0.000 0.935 229 K CB 0.013 32.210 32.500 -0.506 0.000 0.715 229 K HN 0.175 nan 8.250 nan 0.000 0.439 230 K N 0.219 120.546 120.400 -0.122 0.000 2.097 230 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 230 K C 1.996 178.580 176.600 -0.026 0.000 1.049 230 K CA 1.290 57.537 56.287 -0.066 0.000 0.933 230 K CB -0.037 32.415 32.500 -0.081 0.000 0.717 230 K HN 0.005 nan 8.250 nan 0.000 0.442 231 V N 1.548 121.425 119.914 -0.062 0.000 2.343 231 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 231 V C 2.337 178.457 176.094 0.042 0.000 1.051 231 V CA 2.029 64.316 62.300 -0.021 0.000 1.036 231 V CB -0.416 31.332 31.823 -0.125 0.000 0.654 231 V HN 0.356 nan 8.190 nan 0.000 0.451 232 E N 0.626 120.834 120.200 0.014 0.000 2.118 232 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 232 E C 1.904 178.519 176.600 0.025 0.000 0.992 232 E CA 1.602 58.013 56.400 0.018 0.000 0.804 232 E CB -0.372 29.322 29.700 -0.009 0.000 0.741 232 E HN 0.597 nan 8.360 nan 0.000 0.458 233 L N -0.377 120.870 121.223 0.040 0.000 2.478 233 L HA 0.096 4.436 4.340 -0.000 0.000 0.223 233 L C 0.523 177.457 176.870 0.107 0.000 1.140 233 L CA -0.288 54.588 54.840 0.061 0.000 0.842 233 L CB -0.116 41.978 42.059 0.059 0.000 0.953 233 L HN 0.106 nan 8.230 nan 0.000 0.452 234 F N 3.240 123.179 119.950 -0.019 0.000 2.405 234 F HA 0.359 4.886 4.527 -0.001 0.000 0.355 234 F C -1.682 174.111 175.800 -0.011 0.000 1.121 234 F CA -2.409 55.581 58.000 -0.016 0.000 1.112 234 F CB 0.981 39.966 39.000 -0.026 0.000 1.126 234 F HN -0.179 nan 8.300 nan 0.000 0.481 235 P HA 0.180 nan 4.420 nan 0.000 0.290 235 P C -0.510 176.644 177.300 -0.243 0.000 1.447 235 P CA 0.177 62.867 63.100 -0.684 0.000 1.127 235 P CB 0.451 31.513 31.700 -1.064 0.000 1.555 236 N N 0.425 119.028 118.700 -0.161 0.000 2.270 236 N HA 0.153 4.893 4.740 -0.000 0.000 0.198 236 N C 0.859 176.366 175.510 -0.005 0.000 1.117 236 N CA 0.362 53.364 53.050 -0.078 0.000 0.845 236 N CB 1.070 39.508 38.487 -0.082 0.000 0.980 236 N HN 0.212 nan 8.380 nan 0.000 0.486 237 G N -0.328 108.489 108.800 0.027 0.000 2.658 237 G HA2 0.590 4.550 3.960 -0.000 0.000 0.292 237 G HA3 0.590 4.550 3.960 -0.000 0.000 0.292 237 G C -1.160 173.805 174.900 0.109 0.000 1.320 237 G CA -0.217 44.934 45.100 0.084 0.000 0.933 237 G HN -0.154 nan 8.290 nan 0.000 0.476 238 Q N -0.210 119.685 119.800 0.157 0.000 2.284 238 Q HA 0.473 4.813 4.340 -0.000 0.000 0.269 238 Q C -1.036 175.052 176.000 0.146 0.000 1.026 238 Q CA -0.606 55.295 55.803 0.163 0.000 0.831 238 Q CB 2.021 30.887 28.738 0.212 0.000 1.322 238 Q HN 0.602 nan 8.270 nan 0.000 0.419 239 S N 1.301 117.052 115.700 0.086 0.000 2.489 239 S HA 0.749 5.218 4.470 -0.000 0.000 0.291 239 S C -1.045 173.576 174.600 0.036 0.000 1.151 239 S CA -0.498 57.723 58.200 0.035 0.000 1.082 239 S CB 1.080 64.293 63.200 0.021 0.000 1.019 239 S HN 0.392 nan 8.310 nan 0.000 0.492 240 V N 5.979 125.888 119.914 -0.009 0.000 2.653 240 V HA 0.655 4.775 4.120 -0.000 0.000 0.298 240 V C 0.549 176.621 176.094 -0.038 0.000 1.097 240 V CA 0.762 63.063 62.300 0.002 0.000 0.908 240 V CB 0.540 32.397 31.823 0.056 0.000 1.024 240 V HN 1.566 nan 8.190 nan 0.000 0.435 241 G N 6.362 115.149 108.800 -0.020 0.000 2.583 241 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.292 241 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.292 241 G C 0.381 175.263 174.900 -0.031 0.000 1.203 241 G CA 0.633 45.717 45.100 -0.027 0.000 0.987 241 G HN 0.862 nan 8.290 nan 0.000 0.554 242 E N 1.200 121.375 120.200 -0.042 0.000 2.474 242 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 242 E C 1.142 177.705 176.600 -0.062 0.000 1.039 242 E CA 0.338 56.717 56.400 -0.035 0.000 0.881 242 E CB 0.468 30.151 29.700 -0.029 0.000 0.970 242 E HN 0.541 nan 8.360 nan 0.000 0.486 243 K N 1.103 121.433 120.400 -0.117 0.000 2.118 243 K HA 0.466 4.786 4.320 -0.000 0.000 0.254 243 K C -0.667 175.787 176.600 -0.243 0.000 0.961 243 K CA -0.392 55.767 56.287 -0.214 0.000 0.876 243 K CB 0.985 33.277 32.500 -0.347 0.000 1.077 243 K HN -0.159 nan 8.250 nan 0.000 0.440 244 I N 3.553 123.972 120.570 -0.251 0.000 2.533 244 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 244 I C -1.155 174.857 176.117 -0.175 0.000 1.056 244 I CA -0.883 60.333 61.300 -0.141 0.000 1.057 244 I CB 1.407 39.431 38.000 0.040 0.000 1.240 244 I HN 0.493 nan 8.210 nan 0.000 0.423 245 F N 4.738 124.739 119.950 0.085 0.000 2.450 245 F HA 0.606 5.133 4.527 -0.000 0.000 0.332 245 F C 0.160 176.018 175.800 0.096 0.000 1.093 245 F CA -0.710 57.327 58.000 0.062 0.000 1.003 245 F CB 1.613 40.623 39.000 0.018 0.000 1.151 245 F HN 0.253 nan 8.300 nan 0.000 0.474 246 K N 1.080 121.670 120.400 0.317 0.000 2.553 246 K HA 0.363 4.683 4.320 -0.000 0.000 0.250 246 K C -1.093 175.579 176.600 0.120 0.000 0.953 246 K CA -0.464 55.947 56.287 0.206 0.000 0.800 246 K CB 1.949 34.589 32.500 0.235 0.000 1.243 246 K HN 0.695 nan 8.250 nan 0.000 0.435 247 T N 1.737 116.306 114.554 0.026 0.000 2.907 247 T HA 0.471 4.821 4.350 -0.000 0.000 0.284 247 T C 0.926 175.540 174.700 -0.143 0.000 1.004 247 T CA 0.055 62.117 62.100 -0.065 0.000 1.063 247 T CB 1.315 70.132 68.868 -0.085 0.000 0.992 247 T HN 0.649 nan 8.240 nan 0.000 0.483 248 A N 2.274 124.909 122.820 -0.309 0.000 2.123 248 A HA 0.438 4.758 4.320 -0.000 0.000 0.214 248 A C 1.868 179.100 177.584 -0.587 0.000 1.152 248 A CA 0.963 52.659 52.037 -0.567 0.000 0.728 248 A CB -0.907 17.411 19.000 -1.137 0.000 0.814 248 A HN 1.848 nan 8.150 nan 0.000 0.464 249 G N -1.895 106.678 108.800 -0.378 0.000 2.179 249 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 249 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 249 G C 0.069 174.933 174.900 -0.060 0.000 0.977 249 G CA 0.655 45.651 45.100 -0.174 0.000 0.641 249 G HN 1.387 nan 8.290 nan 0.000 0.533 250 F N -1.091 118.866 119.950 0.011 0.000 2.650 250 F HA 0.853 5.380 4.527 -0.000 0.000 0.320 250 F C -0.078 175.734 175.800 0.020 0.000 1.091 250 F CA -1.844 56.164 58.000 0.013 0.000 0.962 250 F CB 1.021 40.030 39.000 0.015 0.000 1.363 250 F HN 0.610 nan 8.300 nan 0.000 0.482 251 V N -0.301 119.845 119.914 0.386 0.000 2.630 251 V HA 0.867 4.987 4.120 -0.000 0.000 0.305 251 V C -0.823 175.450 176.094 0.299 0.000 1.046 251 V CA -0.729 61.725 62.300 0.257 0.000 0.934 251 V CB 1.586 33.485 31.823 0.127 0.000 1.003 251 V HN 0.879 nan 8.190 nan 0.000 0.451 252 K N 2.633 123.197 120.400 0.273 0.000 2.555 252 K HA 0.592 4.912 4.320 -0.000 0.000 0.279 252 K C -3.094 173.691 176.600 0.309 0.000 0.986 252 K CA -1.763 54.670 56.287 0.244 0.000 0.880 252 K CB 2.418 35.066 32.500 0.247 0.000 1.474 252 K HN 0.430 nan 8.250 nan 0.000 0.433 253 P HA 0.155 nan 4.420 nan 0.000 0.274 253 P C 0.579 177.980 177.300 0.169 0.000 1.246 253 P CA -0.383 62.893 63.100 0.294 0.000 0.795 253 P CB 0.342 32.141 31.700 0.165 0.000 1.006 254 F N 1.272 121.064 119.950 -0.263 0.000 2.065 254 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 254 F C 2.056 177.702 175.800 -0.257 0.000 1.112 254 F CA 2.366 59.984 58.000 -0.637 0.000 1.212 254 F CB -1.165 37.304 39.000 -0.885 0.000 0.975 254 F HN 0.202 nan 8.300 nan 0.000 0.476 255 T N -0.027 114.459 114.554 -0.113 0.000 2.720 255 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 255 T C 1.606 176.200 174.700 -0.177 0.000 1.037 255 T CA 1.838 63.849 62.100 -0.149 0.000 1.144 255 T CB -0.289 68.582 68.868 0.005 0.000 0.864 255 T HN 0.230 nan 8.240 nan 0.000 0.444 256 E N 1.153 121.299 120.200 -0.090 0.000 2.107 256 E HA 0.121 4.471 4.350 -0.000 0.000 0.191 256 E C 2.357 178.923 176.600 -0.056 0.000 0.982 256 E CA 0.994 57.369 56.400 -0.042 0.000 0.809 256 E CB -0.558 29.154 29.700 0.021 0.000 0.756 256 E HN 0.488 nan 8.360 nan 0.000 0.459 257 A N 0.689 123.453 122.820 -0.094 0.000 1.898 257 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 257 A C 2.182 179.639 177.584 -0.212 0.000 1.181 257 A CA 1.701 53.689 52.037 -0.081 0.000 0.620 257 A CB -0.536 18.452 19.000 -0.019 0.000 0.819 257 A HN 0.283 nan 8.150 nan 0.000 0.442 258 Q N -0.928 118.604 119.800 -0.448 0.000 2.084 258 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 258 Q C 1.957 177.821 176.000 -0.227 0.000 0.978 258 Q CA 1.645 57.174 55.803 -0.456 0.000 0.844 258 Q CB -0.209 28.074 28.738 -0.758 0.000 0.898 258 Q HN 0.514 nan 8.270 nan 0.000 0.426 259 L N 0.532 121.652 121.223 -0.171 0.000 2.093 259 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 259 L C 1.998 178.844 176.870 -0.039 0.000 1.085 259 L CA 1.430 56.220 54.840 -0.083 0.000 0.755 259 L CB -0.394 41.631 42.059 -0.058 0.000 0.904 259 L HN 0.295 nan 8.230 nan 0.000 0.435 260 L N -1.716 119.493 121.223 -0.023 0.000 2.017 260 L HA -0.287 4.053 4.340 -0.000 0.000 0.208 260 L C 2.584 179.470 176.870 0.027 0.000 1.073 260 L CA 1.510 56.369 54.840 0.032 0.000 0.745 260 L CB -0.766 41.341 42.059 0.080 0.000 0.894 260 L HN 0.370 nan 8.230 nan 0.000 0.432 261 c N -0.565 118.018 118.600 -0.027 0.000 2.453 261 c HA -0.153 4.417 4.570 -0.000 0.000 0.277 261 c C 3.102 177.170 174.090 -0.036 0.000 1.262 261 c CA 1.414 57.709 56.329 -0.056 0.000 1.718 261 c CB -1.079 41.346 42.510 -0.142 0.000 2.031 261 c HN 0.674 nan 8.230 nan 0.000 0.480 262 T N -0.383 114.143 114.554 -0.047 0.000 2.746 262 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 262 T C 1.573 176.283 174.700 0.017 0.000 1.039 262 T CA 1.490 63.576 62.100 -0.023 0.000 1.142 262 T CB -0.586 68.261 68.868 -0.035 0.000 0.866 262 T HN 0.649 nan 8.240 nan 0.000 0.444 263 Q N 0.920 120.733 119.800 0.023 0.000 2.364 263 Q HA 0.202 4.542 4.340 -0.000 0.000 0.207 263 Q C 2.271 178.313 176.000 0.070 0.000 0.970 263 Q CA 0.975 56.801 55.803 0.039 0.000 0.888 263 Q CB -0.247 28.511 28.738 0.032 0.000 0.951 263 Q HN 0.766 nan 8.270 nan 0.000 0.469 264 A N -0.309 122.578 122.820 0.113 0.000 2.275 264 A HA 0.376 4.695 4.320 -0.000 0.000 0.212 264 A C 1.374 179.115 177.584 0.262 0.000 1.201 264 A CA 0.614 52.765 52.037 0.189 0.000 0.843 264 A CB 0.080 19.256 19.000 0.294 0.000 0.873 264 A HN 0.392 nan 8.150 nan 0.000 0.492 265 G N -2.354 106.555 108.800 0.181 0.000 2.141 265 G HA2 0.024 3.984 3.960 -0.000 0.000 0.242 265 G HA3 0.024 3.984 3.960 -0.000 0.000 0.242 265 G C 0.698 175.717 174.900 0.198 0.000 0.982 265 G CA 0.391 45.595 45.100 0.173 0.000 0.662 265 G HN 1.445 nan 8.290 nan 0.000 0.527 266 G N -0.947 107.910 108.800 0.095 0.000 3.259 266 G HA2 0.891 4.851 3.960 -0.000 0.000 0.178 266 G HA3 0.891 4.851 3.960 -0.000 0.000 0.178 266 G C -0.402 174.368 174.900 -0.217 0.000 1.129 266 G CA 0.569 45.545 45.100 -0.208 0.000 0.816 266 G HN 1.330 nan 8.290 nan 0.000 0.634 267 Q N -1.485 118.121 119.800 -0.322 0.000 2.685 267 Q HA 0.562 4.902 4.340 -0.000 0.000 0.301 267 Q C -1.296 174.591 176.000 -0.188 0.000 0.924 267 Q CA -0.934 54.756 55.803 -0.188 0.000 0.755 267 Q CB 1.230 29.904 28.738 -0.105 0.000 1.470 267 Q HN 0.408 nan 8.270 nan 0.000 0.434 268 L N 1.493 122.650 121.223 -0.110 0.000 2.483 268 L HA 0.354 4.694 4.340 -0.000 0.000 0.275 268 L C 0.504 177.373 176.870 -0.001 0.000 1.220 268 L CA -0.007 54.795 54.840 -0.063 0.000 0.833 268 L CB 0.410 42.449 42.059 -0.034 0.000 1.102 268 L HN 0.873 nan 8.230 nan 0.000 0.490 269 A N 2.190 125.034 122.820 0.039 0.000 2.584 269 A HA 0.174 4.494 4.320 -0.000 0.000 0.239 269 A C 0.262 177.915 177.584 0.115 0.000 1.043 269 A CA 0.241 52.368 52.037 0.150 0.000 0.756 269 A CB -0.140 18.833 19.000 -0.045 0.000 0.963 269 A HN 0.642 nan 8.150 nan 0.000 0.511 270 S N 4.932 120.765 115.700 0.222 0.000 2.204 270 S HA 0.339 4.809 4.470 -0.000 0.000 0.147 270 S C -2.804 171.937 174.600 0.234 0.000 1.711 270 S CA -0.794 57.511 58.200 0.175 0.000 1.274 270 S CB 0.845 64.108 63.200 0.105 0.000 1.257 270 S HN 0.711 nan 8.310 nan 0.000 0.404 271 P HA 0.160 nan 4.420 nan 0.000 0.265 271 P C -0.212 177.264 177.300 0.293 0.000 1.222 271 P CA -0.072 63.206 63.100 0.296 0.000 0.767 271 P CB 0.579 32.457 31.700 0.297 0.000 0.801 272 R N 1.479 122.037 120.500 0.097 0.000 2.468 272 R HA 0.210 4.550 4.340 -0.000 0.000 0.280 272 R C 0.522 176.726 176.300 -0.159 0.000 0.963 272 R CA 0.015 56.165 56.100 0.084 0.000 1.083 272 R CB 0.337 30.649 30.300 0.019 0.000 1.200 272 R HN 0.645 nan 8.270 nan 0.000 0.541 273 S N -2.787 112.552 115.700 -0.602 0.000 2.611 273 S HA 0.438 4.908 4.470 -0.000 0.000 0.268 273 S C 0.446 174.437 174.600 -1.015 0.000 1.156 273 S CA -0.464 57.281 58.200 -0.759 0.000 0.817 273 S CB 1.264 64.307 63.200 -0.262 0.000 1.122 273 S HN -0.045 nan 8.310 nan 0.000 0.466 274 A N 1.112 123.581 122.820 -0.585 0.000 1.933 274 A HA 0.286 4.606 4.320 -0.000 0.000 0.218 274 A C 2.314 179.821 177.584 -0.129 0.000 1.175 274 A CA 2.166 54.069 52.037 -0.223 0.000 0.628 274 A CB -1.630 17.368 19.000 -0.002 0.000 0.814 274 A HN 1.643 nan 8.150 nan 0.000 0.444 275 A N -0.031 122.723 122.820 -0.110 0.000 1.877 275 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 275 A C 1.934 179.519 177.584 0.001 0.000 1.186 275 A CA 1.648 53.663 52.037 -0.036 0.000 0.620 275 A CB -0.591 18.393 19.000 -0.027 0.000 0.822 275 A HN 0.630 nan 8.150 nan 0.000 0.443 276 E N -0.666 119.525 120.200 -0.015 0.000 2.110 276 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 276 E C 1.941 178.619 176.600 0.130 0.000 0.988 276 E CA 1.248 57.734 56.400 0.142 0.000 0.804 276 E CB -0.253 29.535 29.700 0.146 0.000 0.745 276 E HN 0.685 nan 8.360 nan 0.000 0.458 277 N N 0.643 119.348 118.700 0.008 0.000 2.142 277 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 277 N C 1.683 177.219 175.510 0.043 0.000 1.023 277 N CA 1.352 54.446 53.050 0.074 0.000 0.852 277 N CB -0.049 38.550 38.487 0.186 0.000 0.998 277 N HN 0.140 nan 8.380 nan 0.000 0.424 278 A N 0.259 123.101 122.820 0.037 0.000 1.902 278 A HA 0.022 4.341 4.320 -0.000 0.000 0.217 278 A C 2.293 179.897 177.584 0.033 0.000 1.181 278 A CA 1.804 53.862 52.037 0.036 0.000 0.623 278 A CB -1.157 17.862 19.000 0.032 0.000 0.818 278 A HN 0.411 nan 8.150 nan 0.000 0.443 279 A N -0.462 122.395 122.820 0.063 0.000 1.877 279 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 279 A C 2.122 179.711 177.584 0.009 0.000 1.186 279 A CA 1.735 53.833 52.037 0.102 0.000 0.620 279 A CB -0.643 18.499 19.000 0.238 0.000 0.822 279 A HN 0.736 nan 8.150 nan 0.000 0.443 280 L N -0.077 121.036 121.223 -0.183 0.000 2.083 280 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 280 L C 2.429 179.177 176.870 -0.204 0.000 1.083 280 L CA 2.566 57.121 54.840 -0.475 0.000 0.752 280 L CB -0.800 40.803 42.059 -0.759 0.000 0.899 280 L HN 0.607 nan 8.230 nan 0.000 0.433 281 Q N -0.973 118.774 119.800 -0.089 0.000 2.135 281 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 281 Q C 2.164 178.155 176.000 -0.016 0.000 0.981 281 Q CA 2.003 57.791 55.803 -0.026 0.000 0.856 281 Q CB -0.089 28.661 28.738 0.021 0.000 0.902 281 Q HN 0.688 nan 8.270 nan 0.000 0.425 282 Q N 0.020 119.816 119.800 -0.007 0.000 2.077 282 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 282 Q C 2.234 178.233 176.000 -0.002 0.000 0.989 282 Q CA 1.572 57.381 55.803 0.009 0.000 0.853 282 Q CB -0.158 28.598 28.738 0.030 0.000 0.907 282 Q HN 0.438 nan 8.270 nan 0.000 0.418 283 L N -0.142 121.067 121.223 -0.022 0.000 2.093 283 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 283 L C 2.355 179.201 176.870 -0.040 0.000 1.085 283 L CA 0.669 55.490 54.840 -0.032 0.000 0.755 283 L CB -0.401 41.630 42.059 -0.047 0.000 0.904 283 L HN 0.103 nan 8.230 nan 0.000 0.435 284 V N -0.852 119.033 119.914 -0.048 0.000 2.307 284 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 284 V C 2.414 178.502 176.094 -0.010 0.000 1.045 284 V CA 1.395 63.675 62.300 -0.034 0.000 1.024 284 V CB -0.223 31.582 31.823 -0.030 0.000 0.651 284 V HN 0.181 nan 8.190 nan 0.000 0.449 285 V N 0.403 120.317 119.914 -0.000 0.000 2.343 285 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 285 V C 2.734 178.830 176.094 0.003 0.000 1.051 285 V CA 2.012 64.317 62.300 0.008 0.000 1.036 285 V CB -1.149 30.683 31.823 0.014 0.000 0.654 285 V HN 0.555 nan 8.190 nan 0.000 0.451 286 A N -0.454 122.365 122.820 -0.001 0.000 1.883 286 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 286 A C 2.215 179.791 177.584 -0.013 0.000 1.186 286 A CA 1.697 53.730 52.037 -0.005 0.000 0.624 286 A CB -0.341 18.653 19.000 -0.010 0.000 0.822 286 A HN 0.423 nan 8.150 nan 0.000 0.444 287 K N -1.180 119.208 120.400 -0.019 0.000 2.400 287 K HA -0.008 4.311 4.320 -0.000 0.000 0.194 287 K C 0.350 176.945 176.600 -0.009 0.000 1.033 287 K CA 0.531 56.806 56.287 -0.020 0.000 1.021 287 K CB -0.318 32.164 32.500 -0.030 0.000 0.808 287 K HN 0.543 nan 8.250 nan 0.000 0.505 288 N N 2.138 120.835 118.700 -0.005 0.000 2.725 288 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 288 N C -1.445 174.067 175.510 0.003 0.000 1.031 288 N CA 0.677 53.728 53.050 0.001 0.000 0.720 288 N CB -0.578 37.909 38.487 0.001 0.000 0.930 288 N HN 0.172 nan 8.380 nan 0.000 0.543 289 E N -0.695 119.505 120.200 -0.001 0.000 2.291 289 E HA 0.480 4.830 4.350 -0.000 0.000 0.276 289 E C -0.528 176.065 176.600 -0.012 0.000 0.896 289 E CA -0.457 55.941 56.400 -0.004 0.000 0.774 289 E CB 1.460 31.154 29.700 -0.011 0.000 1.227 289 E HN 0.370 nan 8.360 nan 0.000 0.413 290 A N 2.004 124.825 122.820 0.001 0.000 2.498 290 A HA 0.542 4.862 4.320 -0.000 0.000 0.239 290 A C -0.014 177.496 177.584 -0.124 0.000 1.068 290 A CA 0.354 52.380 52.037 -0.018 0.000 0.766 290 A CB 0.365 19.391 19.000 0.044 0.000 1.003 290 A HN 0.568 nan 8.150 nan 0.000 0.497 291 A N 1.393 124.122 122.820 -0.151 0.000 2.356 291 A HA 0.753 5.073 4.320 -0.000 0.000 0.323 291 A C -0.652 176.826 177.584 -0.176 0.000 1.119 291 A CA -0.560 51.380 52.037 -0.162 0.000 0.790 291 A CB 0.496 19.428 19.000 -0.114 0.000 1.273 291 A HN 0.644 nan 8.150 nan 0.000 0.452 292 F N 0.712 120.630 119.950 -0.052 0.000 2.418 292 F HA 0.463 4.990 4.527 -0.000 0.000 0.341 292 F C 0.624 176.376 175.800 -0.080 0.000 1.120 292 F CA -0.047 57.940 58.000 -0.022 0.000 1.232 292 F CB 0.715 39.790 39.000 0.125 0.000 1.175 292 F HN 0.361 nan 8.300 nan 0.000 0.569 293 L N 1.166 122.466 121.223 0.128 0.000 2.397 293 L HA 0.339 4.679 4.340 -0.000 0.000 0.266 293 L C 1.206 178.153 176.870 0.128 0.000 1.040 293 L CA -0.456 54.352 54.840 -0.052 0.000 0.800 293 L CB 1.443 43.267 42.059 -0.391 0.000 1.324 293 L HN 0.675 nan 8.230 nan 0.000 0.469 294 S N -0.826 114.936 115.700 0.104 0.000 2.501 294 S HA 0.091 4.561 4.470 -0.000 0.000 0.220 294 S C 0.578 175.320 174.600 0.238 0.000 0.997 294 S CA -0.108 58.222 58.200 0.216 0.000 0.919 294 S CB -0.106 63.186 63.200 0.154 0.000 0.778 294 S HN 0.412 nan 8.310 nan 0.000 0.523 295 M N 3.136 122.803 119.600 0.112 0.000 2.217 295 M HA 0.431 4.911 4.480 -0.000 0.000 0.354 295 M C 0.367 176.747 176.300 0.133 0.000 1.225 295 M CA 0.298 55.654 55.300 0.093 0.000 1.137 295 M CB 1.080 33.678 32.600 -0.004 0.000 1.576 295 M HN 0.386 nan 8.290 nan 0.000 0.461 296 T N -2.435 112.187 114.554 0.114 0.000 2.883 296 T HA 0.658 5.008 4.350 -0.000 0.000 0.296 296 T C -0.695 173.857 174.700 -0.247 0.000 1.117 296 T CA -0.919 61.173 62.100 -0.013 0.000 1.006 296 T CB 1.673 70.410 68.868 -0.219 0.000 1.191 296 T HN 0.747 nan 8.240 nan 0.000 0.508 297 D N -0.080 119.956 120.400 -0.608 0.000 2.696 297 D HA 0.224 4.864 4.640 -0.000 0.000 0.269 297 D C 0.858 176.919 176.300 -0.398 0.000 1.319 297 D CA -0.489 53.067 54.000 -0.741 0.000 0.826 297 D CB -0.000 39.922 40.800 -1.463 0.000 1.086 297 D HN 0.355 nan 8.370 nan 0.000 0.481 298 S N 0.468 116.010 115.700 -0.263 0.000 2.383 298 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 298 S C 1.688 176.209 174.600 -0.131 0.000 1.026 298 S CA 0.823 58.920 58.200 -0.171 0.000 0.981 298 S CB 0.150 63.273 63.200 -0.127 0.000 0.818 298 S HN 0.392 nan 8.310 nan 0.000 0.472 299 K N 0.832 121.159 120.400 -0.121 0.000 1.973 299 K HA -0.056 4.264 4.320 -0.000 0.000 0.212 299 K C -0.213 176.331 176.600 -0.094 0.000 1.047 299 K CA 1.172 57.407 56.287 -0.086 0.000 0.937 299 K CB -0.084 32.375 32.500 -0.067 0.000 0.721 299 K HN 0.216 nan 8.250 nan 0.000 0.440 300 T N 1.705 116.186 114.554 -0.122 0.000 2.892 300 T HA 0.099 4.449 4.350 -0.000 0.000 0.311 300 T C -1.359 173.240 174.700 -0.168 0.000 1.033 300 T CA -0.606 61.425 62.100 -0.115 0.000 0.991 300 T CB 1.591 70.409 68.868 -0.084 0.000 0.981 300 T HN 0.168 nan 8.240 nan 0.000 0.457 301 E N 1.953 122.060 120.200 -0.154 0.000 2.608 301 E HA 0.275 4.624 4.350 -0.000 0.000 0.259 301 E C 1.435 177.933 176.600 -0.171 0.000 0.951 301 E CA 1.774 58.066 56.400 -0.180 0.000 0.945 301 E CB -0.243 29.387 29.700 -0.117 0.000 0.916 301 E HN 0.900 nan 8.360 nan 0.000 0.477 302 G N 4.120 112.787 108.800 -0.222 0.000 2.225 302 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.254 302 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.254 302 G C 0.266 175.118 174.900 -0.081 0.000 0.988 302 G CA 0.550 45.581 45.100 -0.114 0.000 0.625 302 G HN 0.626 nan 8.290 nan 0.000 0.527 303 K N 0.576 120.861 120.400 -0.192 0.000 2.414 303 K HA 0.623 4.943 4.320 -0.000 0.000 0.251 303 K C -0.616 175.873 176.600 -0.186 0.000 1.037 303 K CA -0.950 55.285 56.287 -0.088 0.000 0.980 303 K CB 0.015 32.476 32.500 -0.066 0.000 1.280 303 K HN -0.019 nan 8.250 nan 0.000 0.451 304 F N 2.220 122.197 119.950 0.045 0.000 2.412 304 F HA 0.208 4.735 4.527 -0.000 0.000 0.348 304 F C 1.065 176.822 175.800 -0.071 0.000 1.102 304 F CA 0.237 58.255 58.000 0.029 0.000 1.196 304 F CB 1.499 40.598 39.000 0.166 0.000 1.144 304 F HN 0.473 nan 8.300 nan 0.000 0.541 305 T N -0.171 114.387 114.554 0.008 0.000 2.896 305 T HA 0.569 4.919 4.350 -0.000 0.000 0.297 305 T C -0.883 173.754 174.700 -0.104 0.000 1.108 305 T CA -0.902 61.137 62.100 -0.102 0.000 1.004 305 T CB 1.011 69.865 68.868 -0.024 0.000 1.159 305 T HN 0.237 nan 8.240 nan 0.000 0.499 306 Y N 1.186 121.549 120.300 0.105 0.000 2.281 306 Y HA 0.330 4.880 4.550 -0.000 0.000 0.337 306 Y C -1.272 174.670 175.900 0.070 0.000 1.304 306 Y CA -1.797 56.355 58.100 0.086 0.000 1.465 306 Y CB -0.217 38.288 38.460 0.074 0.000 1.350 306 Y HN 0.446 nan 8.280 nan 0.000 0.575 307 P HA -0.214 nan 4.420 nan 0.000 0.217 307 P C 1.409 178.777 177.300 0.114 0.000 1.148 307 P CA 2.754 65.939 63.100 0.143 0.000 0.834 307 P CB -0.102 31.662 31.700 0.107 0.000 0.783 308 T N -5.390 109.244 114.554 0.133 0.000 2.915 308 T HA 0.086 4.436 4.350 -0.000 0.000 0.269 308 T C 1.671 176.429 174.700 0.095 0.000 1.071 308 T CA 1.330 63.489 62.100 0.100 0.000 1.132 308 T CB -0.870 68.056 68.868 0.096 0.000 0.878 308 T HN 0.264 nan 8.240 nan 0.000 0.479 309 G N 0.905 109.776 108.800 0.118 0.000 2.211 309 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.201 309 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.201 309 G C -0.153 174.805 174.900 0.097 0.000 0.997 309 G CA 0.083 45.231 45.100 0.081 0.000 0.652 309 G HN 0.887 nan 8.290 nan 0.000 0.500 310 E N 1.586 121.887 120.200 0.168 0.000 2.384 310 E HA 0.498 4.848 4.350 -0.000 0.000 0.266 310 E C 0.527 177.226 176.600 0.164 0.000 1.012 310 E CA 0.067 56.588 56.400 0.202 0.000 0.901 310 E CB 0.373 30.249 29.700 0.293 0.000 0.967 310 E HN 0.192 nan 8.360 nan 0.000 0.435 311 S N 3.321 119.087 115.700 0.110 0.000 2.584 311 S HA 0.126 4.595 4.470 -0.000 0.000 0.270 311 S C 0.337 174.958 174.600 0.035 0.000 1.346 311 S CA -0.623 57.604 58.200 0.045 0.000 1.018 311 S CB 0.375 63.617 63.200 0.070 0.000 0.899 311 S HN 0.425 nan 8.310 nan 0.000 0.542 312 L N 2.082 123.265 121.223 -0.066 0.000 2.485 312 L HA 0.083 4.423 4.340 -0.000 0.000 0.275 312 L C 1.263 178.254 176.870 0.202 0.000 1.207 312 L CA -0.261 54.565 54.840 -0.023 0.000 0.855 312 L CB 0.117 42.194 42.059 0.030 0.000 1.114 312 L HN 0.647 nan 8.230 nan 0.000 0.485 313 V N 0.311 120.442 119.914 0.361 0.000 3.528 313 V HA 0.267 4.387 4.120 -0.000 0.000 0.294 313 V C -0.294 175.974 176.094 0.290 0.000 1.404 313 V CA -0.118 62.349 62.300 0.278 0.000 1.065 313 V CB -0.346 31.636 31.823 0.266 0.000 0.904 313 V HN 0.715 nan 8.190 nan 0.000 0.435 314 Y N 0.599 120.991 120.300 0.153 0.000 2.565 314 Y HA 0.683 5.233 4.550 -0.000 0.000 0.330 314 Y C -0.924 174.932 175.900 -0.074 0.000 1.150 314 Y CA -0.004 58.122 58.100 0.043 0.000 1.055 314 Y CB 1.783 40.293 38.460 0.084 0.000 1.337 314 Y HN 0.288 nan 8.280 nan 0.000 0.457 315 S N 3.123 117.986 115.700 -1.396 0.000 2.547 315 S HA 0.463 4.933 4.470 -0.000 0.000 0.270 315 S C -1.741 171.616 174.600 -2.073 0.000 1.150 315 S CA -0.905 56.215 58.200 -1.801 0.000 0.850 315 S CB 1.784 64.406 63.200 -0.963 0.000 1.118 315 S HN 0.713 nan 8.310 nan 0.000 0.461 316 N N 0.284 117.478 118.700 -2.511 0.000 2.628 316 N HA 0.314 5.054 4.740 -0.000 0.000 0.299 316 N C -1.611 173.321 175.510 -0.964 0.000 1.834 316 N CA -0.527 51.645 53.050 -1.464 0.000 0.871 316 N CB 0.118 37.885 38.487 -1.200 0.000 1.377 316 N HN 0.721 nan 8.380 nan 0.000 0.493 317 W N 1.606 122.559 121.300 -0.578 0.000 2.231 317 W HA 0.340 5.000 4.660 -0.000 0.000 0.341 317 W C 1.139 177.578 176.519 -0.133 0.000 1.298 317 W CA -0.704 56.504 57.345 -0.228 0.000 1.266 317 W CB 0.480 29.840 29.460 -0.166 0.000 1.172 317 W HN 0.162 nan 8.180 nan 0.000 0.568 318 A N 4.844 127.821 122.820 0.261 0.000 2.366 318 A HA 0.406 4.725 4.320 -0.000 0.000 0.249 318 A C -2.207 175.464 177.584 0.146 0.000 1.084 318 A CA -1.403 50.751 52.037 0.197 0.000 0.794 318 A CB -0.422 18.760 19.000 0.304 0.000 1.034 318 A HN 0.419 nan 8.150 nan 0.000 0.491 319 P HA 0.218 nan 4.420 nan 0.000 0.262 319 P C 0.971 178.297 177.300 0.043 0.000 1.182 319 P CA 2.084 65.215 63.100 0.052 0.000 0.761 319 P CB 0.472 32.194 31.700 0.038 0.000 0.795 320 G N 1.466 110.270 108.800 0.007 0.000 2.199 320 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.254 320 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.254 320 G C 0.094 174.961 174.900 -0.055 0.000 0.982 320 G CA -0.251 44.840 45.100 -0.017 0.000 0.632 320 G HN 0.514 nan 8.290 nan 0.000 0.529 321 E N 1.239 121.403 120.200 -0.059 0.000 2.222 321 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 321 E C -2.421 173.838 176.600 -0.568 0.000 0.982 321 E CA -1.946 54.345 56.400 -0.182 0.000 0.842 321 E CB 1.800 31.517 29.700 0.028 0.000 1.144 321 E HN 0.265 nan 8.360 nan 0.000 0.397 322 P HA 0.164 nan 4.420 nan 0.000 0.285 322 P C -0.091 177.019 177.300 -0.317 0.000 1.259 322 P CA -0.304 62.353 63.100 -0.739 0.000 0.794 322 P CB 0.733 31.766 31.700 -1.113 0.000 0.940 323 N N 0.775 119.383 118.700 -0.153 0.000 2.184 323 N HA -0.012 4.728 4.740 -0.000 0.000 0.206 323 N C 0.027 175.516 175.510 -0.036 0.000 1.151 323 N CA -0.146 52.857 53.050 -0.080 0.000 0.878 323 N CB -0.706 37.753 38.487 -0.047 0.000 1.014 323 N HN 0.279 nan 8.380 nan 0.000 0.512 324 D N 0.745 121.139 120.400 -0.010 0.000 2.735 324 D HA -0.235 4.405 4.640 -0.000 0.000 0.235 324 D C -1.101 175.204 176.300 0.008 0.000 1.175 324 D CA 0.710 54.717 54.000 0.012 0.000 0.683 324 D CB -1.476 39.320 40.800 -0.006 0.000 1.008 324 D HN 0.544 nan 8.370 nan 0.000 0.416 325 D N -0.816 119.595 120.400 0.019 0.000 2.472 325 D HA 0.385 5.025 4.640 -0.000 0.000 0.237 325 D C 1.749 178.061 176.300 0.020 0.000 1.141 325 D CA 1.809 55.821 54.000 0.020 0.000 0.875 325 D CB 0.255 41.075 40.800 0.032 0.000 1.192 325 D HN 0.474 nan 8.370 nan 0.000 0.450 326 G N 2.162 110.971 108.800 0.014 0.000 2.189 326 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 326 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 326 G C 1.072 175.976 174.900 0.006 0.000 0.975 326 G CA 0.497 45.605 45.100 0.012 0.000 0.644 326 G HN 1.631 nan 8.290 nan 0.000 0.537 327 G N -1.418 107.384 108.800 0.002 0.000 2.143 327 G HA2 0.152 4.112 3.960 -0.000 0.000 0.248 327 G HA3 0.152 4.112 3.960 -0.000 0.000 0.248 327 G C 0.536 175.432 174.900 -0.007 0.000 0.991 327 G CA 1.485 46.582 45.100 -0.006 0.000 0.689 327 G HN 2.516 nan 8.290 nan 0.000 0.522 328 S N -1.107 114.594 115.700 0.003 0.000 2.708 328 S HA 0.532 5.002 4.470 -0.000 0.000 0.141 328 S C -0.726 173.885 174.600 0.018 0.000 1.349 328 S CA -0.443 57.758 58.200 0.002 0.000 1.206 328 S CB 0.745 63.947 63.200 0.003 0.000 1.603 328 S HN 0.372 nan 8.310 nan 0.000 0.415 329 E N 1.146 121.363 120.200 0.028 0.000 2.331 329 E HA 0.296 4.646 4.350 -0.000 0.000 0.243 329 E C -1.010 175.642 176.600 0.086 0.000 0.925 329 E CA -0.484 55.956 56.400 0.066 0.000 0.760 329 E CB 1.201 30.953 29.700 0.087 0.000 1.254 329 E HN 0.303 nan 8.360 nan 0.000 0.419 330 D N 0.864 121.281 120.400 0.028 0.000 2.433 330 D HA 0.112 4.752 4.640 -0.000 0.000 0.211 330 D C 0.024 176.325 176.300 0.002 0.000 1.114 330 D CA 0.113 54.096 54.000 -0.028 0.000 0.837 330 D CB 0.407 41.120 40.800 -0.145 0.000 0.984 330 D HN 0.236 nan 8.370 nan 0.000 0.505 331 c N -0.062 118.543 118.600 0.008 0.000 2.531 331 c HA 0.744 5.314 4.570 -0.000 0.000 0.369 331 c C 0.033 174.211 174.090 0.146 0.000 1.258 331 c CA -0.655 55.612 56.329 -0.105 0.000 1.876 331 c CB 2.133 44.414 42.510 -0.381 0.000 2.256 331 c HN -0.083 nan 8.230 nan 0.000 0.510 332 V N 1.518 121.493 119.914 0.101 0.000 2.638 332 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 332 V C -0.460 175.617 176.094 -0.028 0.000 1.052 332 V CA -0.431 61.862 62.300 -0.011 0.000 0.885 332 V CB 1.674 33.320 31.823 -0.295 0.000 0.999 332 V HN 0.991 nan 8.190 nan 0.000 0.424 333 E N 4.555 124.654 120.200 -0.168 0.000 2.244 333 E HA 0.747 5.097 4.350 -0.000 0.000 0.266 333 E C -1.158 175.177 176.600 -0.441 0.000 0.914 333 E CA -0.841 55.381 56.400 -0.296 0.000 0.794 333 E CB 3.140 32.638 29.700 -0.338 0.000 1.210 333 E HN 0.636 nan 8.360 nan 0.000 0.414 334 I N 3.101 123.453 120.570 -0.364 0.000 2.362 334 I HA 0.339 4.508 4.170 -0.000 0.000 0.289 334 I C -1.172 174.876 176.117 -0.114 0.000 0.994 334 I CA -0.942 60.210 61.300 -0.247 0.000 1.158 334 I CB 0.426 38.318 38.000 -0.180 0.000 1.315 334 I HN 0.510 nan 8.210 nan 0.000 0.451 335 F N 3.946 123.921 119.950 0.042 0.000 2.390 335 F HA 0.176 4.703 4.527 -0.000 0.000 0.307 335 F C 2.154 177.961 175.800 0.011 0.000 1.227 335 F CA -0.316 57.695 58.000 0.018 0.000 1.179 335 F CB 0.405 39.427 39.000 0.037 0.000 1.280 335 F HN 0.582 nan 8.300 nan 0.000 0.548 336 T N -2.445 112.243 114.554 0.223 0.000 3.007 336 T HA -0.169 4.180 4.350 -0.000 0.000 0.270 336 T C 1.032 175.791 174.700 0.099 0.000 1.107 336 T CA 1.187 63.350 62.100 0.105 0.000 1.118 336 T CB -0.734 68.166 68.868 0.053 0.000 0.889 336 T HN 0.567 nan 8.240 nan 0.000 0.506 337 N N 1.066 119.850 118.700 0.140 0.000 2.398 337 N HA 0.274 5.014 4.740 -0.000 0.000 0.188 337 N C 1.547 177.133 175.510 0.126 0.000 1.122 337 N CA 0.569 53.683 53.050 0.107 0.000 0.866 337 N CB -0.379 38.160 38.487 0.088 0.000 0.970 337 N HN 0.562 nan 8.380 nan 0.000 0.462 338 G N -0.717 108.179 108.800 0.160 0.000 2.217 338 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 338 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 338 G C -0.099 174.915 174.900 0.191 0.000 0.990 338 G CA 0.198 45.389 45.100 0.152 0.000 0.627 338 G HN 0.343 nan 8.290 nan 0.000 0.522 339 K N -0.101 120.430 120.400 0.218 0.000 2.202 339 K HA 0.422 4.742 4.320 -0.000 0.000 0.264 339 K C 0.066 176.805 176.600 0.231 0.000 1.010 339 K CA -0.422 55.976 56.287 0.184 0.000 0.940 339 K CB 0.582 33.235 32.500 0.256 0.000 0.983 339 K HN 0.225 nan 8.250 nan 0.000 0.475 340 W N 0.605 121.803 121.300 -0.170 0.000 2.436 340 W HA 0.343 5.002 4.660 -0.000 0.000 0.347 340 W C 0.392 176.820 176.519 -0.151 0.000 1.136 340 W CA -0.722 56.434 57.345 -0.316 0.000 1.286 340 W CB 0.099 29.222 29.460 -0.562 0.000 1.253 340 W HN 0.535 nan 8.180 nan 0.000 0.617 341 N N 1.359 120.052 118.700 -0.011 0.000 2.406 341 N HA 0.130 4.870 4.740 -0.000 0.000 0.283 341 N C -1.564 174.013 175.510 0.112 0.000 1.074 341 N CA -0.470 52.615 53.050 0.058 0.000 0.916 341 N CB 1.188 39.552 38.487 -0.205 0.000 1.639 341 N HN 0.320 nan 8.380 nan 0.000 0.485 342 D N 1.751 122.259 120.400 0.180 0.000 2.345 342 D HA 0.293 4.933 4.640 -0.000 0.000 0.247 342 D C -0.182 176.189 176.300 0.118 0.000 1.108 342 D CA -0.015 54.076 54.000 0.152 0.000 0.894 342 D CB 1.378 42.261 40.800 0.138 0.000 1.203 342 D HN 0.621 nan 8.370 nan 0.000 0.430 343 R N 0.495 121.079 120.500 0.141 0.000 2.739 343 R HA 0.598 4.938 4.340 -0.000 0.000 0.271 343 R C -1.288 175.109 176.300 0.162 0.000 1.010 343 R CA -0.989 55.193 56.100 0.136 0.000 0.897 343 R CB 1.664 32.032 30.300 0.113 0.000 1.236 343 R HN 0.508 nan 8.270 nan 0.000 0.466 344 A N 1.514 124.416 122.820 0.137 0.000 2.548 344 A HA 0.102 4.422 4.320 -0.000 0.000 0.247 344 A C 1.019 178.714 177.584 0.184 0.000 1.067 344 A CA -0.253 51.855 52.037 0.119 0.000 0.757 344 A CB -0.275 18.784 19.000 0.098 0.000 0.996 344 A HN 0.919 nan 8.150 nan 0.000 0.504 345 c N 2.395 121.040 118.600 0.075 0.000 2.419 345 c HA -0.048 4.522 4.570 -0.000 0.000 0.283 345 c C 2.551 176.725 174.090 0.139 0.000 1.373 345 c CA 1.047 57.376 56.329 0.001 0.000 1.781 345 c CB -1.395 41.014 42.510 -0.169 0.000 1.886 345 c HN 0.997 nan 8.230 nan 0.000 0.520 346 G N 0.163 109.048 108.800 0.142 0.000 2.744 346 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.211 346 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.211 346 G C 0.593 175.612 174.900 0.198 0.000 1.143 346 G CA 0.227 45.414 45.100 0.145 0.000 0.788 346 G HN 0.489 nan 8.290 nan 0.000 0.534 347 E N 0.616 120.979 120.200 0.272 0.000 2.374 347 E HA 0.247 4.597 4.350 -0.000 0.000 0.260 347 E C -0.222 176.565 176.600 0.312 0.000 1.101 347 E CA 0.006 56.547 56.400 0.233 0.000 0.907 347 E CB 0.925 30.729 29.700 0.172 0.000 1.014 347 E HN 0.192 nan 8.360 nan 0.000 0.427 348 K N 2.306 122.805 120.400 0.165 0.000 2.234 348 K HA 0.389 4.709 4.320 -0.000 0.000 0.277 348 K C 0.173 176.764 176.600 -0.016 0.000 1.038 348 K CA -0.600 55.782 56.287 0.158 0.000 0.888 348 K CB 1.219 33.789 32.500 0.117 0.000 1.091 348 K HN 0.101 nan 8.250 nan 0.000 0.467 349 R N 1.554 121.998 120.500 -0.093 0.000 2.867 349 R HA 0.352 4.692 4.340 -0.000 0.000 0.268 349 R C -0.739 175.520 176.300 -0.069 0.000 1.014 349 R CA -1.390 54.531 56.100 -0.298 0.000 0.946 349 R CB 0.969 30.681 30.300 -0.980 0.000 1.208 349 R HN 0.423 nan 8.270 nan 0.000 0.477 350 L N 1.242 122.416 121.223 -0.083 0.000 2.559 350 L HA 0.028 4.368 4.340 -0.000 0.000 0.282 350 L C -0.571 176.294 176.870 -0.008 0.000 1.232 350 L CA 0.493 55.312 54.840 -0.035 0.000 0.885 350 L CB 0.529 42.550 42.059 -0.063 0.000 1.131 350 L HN 0.258 nan 8.230 nan 0.000 0.498 351 V N 6.286 126.175 119.914 -0.042 0.000 2.364 351 V HA 0.401 4.521 4.120 -0.000 0.000 0.272 351 V C -0.210 175.826 176.094 -0.097 0.000 1.036 351 V CA -0.481 61.792 62.300 -0.045 0.000 0.880 351 V CB 1.202 32.969 31.823 -0.093 0.000 0.991 351 V HN 0.534 nan 8.190 nan 0.000 0.460 352 V N 4.652 124.539 119.914 -0.046 0.000 2.525 352 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 352 V C -0.164 175.924 176.094 -0.010 0.000 1.034 352 V CA -0.461 61.820 62.300 -0.032 0.000 0.863 352 V CB 1.761 33.547 31.823 -0.062 0.000 0.999 352 V HN 0.962 nan 8.190 nan 0.000 0.423 353 c N 3.690 122.283 118.600 -0.011 0.000 2.401 353 c HA 0.801 5.370 4.570 -0.000 0.000 0.356 353 c C 0.177 174.151 174.090 -0.193 0.000 1.192 353 c CA -0.737 55.488 56.329 -0.174 0.000 2.028 353 c CB 1.280 43.581 42.510 -0.348 0.000 2.344 353 c HN 1.015 nan 8.230 nan 0.000 0.525 354 E N 0.440 120.391 120.200 -0.415 0.000 2.238 354 E HA 0.791 5.141 4.350 -0.000 0.000 0.267 354 E C -1.640 174.537 176.600 -0.704 0.000 0.887 354 E CA -0.345 55.833 56.400 -0.369 0.000 0.769 354 E CB 1.334 30.906 29.700 -0.214 0.000 1.187 354 E HN 0.531 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.884 119.950 -0.109 0.000 2.286 355 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 355 F CA 0.000 57.954 58.000 -0.076 0.000 1.383 355 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574