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 2hjv_1_A DATA FIRST_RESID 211 DATA SEQUENCE TTRNIEHAVI QVREENKFSL LKDVLMTENP DSCIIFCRTK EHVNQLTDEL DATA SEQUENCE DDLGYPCDKI HGGMIQEDRF DVMNEFKRGE YRYLVATDVA ARGIDIENIS DATA SEQUENCE LVINYDLPLE KESYVHRTGR TGRAGNKGKA ISFVTAFEKR FLADIEEYIG DATA SEQUENCE FEIQKIEA 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 211 T HA 0.000 nan 4.350 nan 0.000 0.228 211 T C 0.000 174.708 174.700 0.013 0.000 1.109 211 T CA 0.000 62.105 62.100 0.009 0.000 1.349 211 T CB 0.000 68.873 68.868 0.008 0.000 0.612 212 T N 5.749 120.310 114.554 0.011 0.000 2.853 212 T HA 0.344 4.694 4.350 -0.000 0.000 0.298 212 T C 0.309 175.020 174.700 0.018 0.000 0.978 212 T CA -0.363 61.745 62.100 0.013 0.000 1.152 212 T CB 0.113 68.985 68.868 0.008 0.000 0.914 212 T HN 0.376 nan 8.240 nan 0.000 0.539 213 R N 3.379 123.897 120.500 0.029 0.000 2.428 213 R HA 0.321 4.661 4.340 -0.000 0.000 0.294 213 R C -0.131 176.189 176.300 0.033 0.000 1.000 213 R CA -0.579 55.543 56.100 0.037 0.000 0.960 213 R CB 0.717 31.054 30.300 0.063 0.000 1.076 213 R HN 0.571 nan 8.270 nan 0.000 0.475 214 N N 3.642 122.356 118.700 0.022 0.000 2.696 214 N HA 0.364 5.103 4.740 -0.000 0.000 0.246 214 N C -0.703 174.807 175.510 -0.000 0.000 1.057 214 N CA -0.176 52.881 53.050 0.012 0.000 0.867 214 N CB 1.333 39.822 38.487 0.004 0.000 1.141 214 N HN 0.414 nan 8.380 nan 0.000 0.517 215 I N 0.702 121.271 120.570 -0.001 0.000 2.478 215 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 215 I C 0.109 176.162 176.117 -0.107 0.000 1.042 215 I CA -0.665 60.580 61.300 -0.092 0.000 1.067 215 I CB 2.558 40.451 38.000 -0.180 0.000 1.233 215 I HN 0.227 nan 8.210 nan 0.000 0.431 216 E N 6.726 126.872 120.200 -0.091 0.000 2.200 216 E HA 0.285 4.635 4.350 -0.000 0.000 0.283 216 E C -1.022 175.558 176.600 -0.033 0.000 1.015 216 E CA -0.428 55.972 56.400 -0.000 0.000 0.819 216 E CB 0.778 30.490 29.700 0.020 0.000 1.081 216 E HN 0.532 nan 8.360 nan 0.000 0.397 217 H N 2.077 121.238 119.070 0.152 0.000 2.472 217 H HA 0.707 5.263 4.556 -0.000 0.000 0.338 217 H C -0.724 174.719 175.328 0.191 0.000 1.133 217 H CA -0.857 55.333 56.048 0.237 0.000 1.216 217 H CB 1.926 31.917 29.762 0.383 0.000 1.497 217 H HN 0.595 nan 8.280 nan 0.000 0.500 218 A N 2.232 125.238 122.820 0.310 0.000 2.574 218 A HA 0.519 4.839 4.320 -0.000 0.000 0.297 218 A C -1.313 176.407 177.584 0.228 0.000 1.062 218 A CA -0.552 51.619 52.037 0.224 0.000 0.686 218 A CB 1.651 20.751 19.000 0.166 0.000 1.285 218 A HN 0.400 nan 8.150 nan 0.000 0.403 219 V N 2.113 122.136 119.914 0.182 0.000 2.680 219 V HA 0.578 4.698 4.120 -0.000 0.000 0.309 219 V C -0.683 175.494 176.094 0.138 0.000 1.052 219 V CA -0.334 62.071 62.300 0.175 0.000 0.908 219 V CB 1.723 33.626 31.823 0.132 0.000 1.001 219 V HN 0.711 nan 8.190 nan 0.000 0.431 220 I N 3.903 124.565 120.570 0.153 0.000 2.447 220 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 220 I C -0.236 175.886 176.117 0.009 0.000 1.023 220 I CA -0.526 60.810 61.300 0.060 0.000 1.083 220 I CB 1.977 39.985 38.000 0.014 0.000 1.245 220 I HN 0.577 nan 8.210 nan 0.000 0.434 221 Q N 4.850 124.638 119.800 -0.020 0.000 2.296 221 Q HA 0.520 4.860 4.340 -0.000 0.000 0.262 221 Q C -0.810 175.131 176.000 -0.099 0.000 0.981 221 Q CA -0.036 55.743 55.803 -0.040 0.000 0.905 221 Q CB 2.353 31.070 28.738 -0.036 0.000 1.186 221 Q HN 0.462 nan 8.270 nan 0.000 0.399 222 V N 2.993 122.839 119.914 -0.112 0.000 3.048 222 V HA 0.394 4.513 4.120 -0.000 0.000 0.303 222 V C -1.331 174.700 176.094 -0.105 0.000 1.214 222 V CA -0.833 61.371 62.300 -0.161 0.000 0.984 222 V CB 2.334 33.959 31.823 -0.331 0.000 1.054 222 V HN 0.785 nan 8.190 nan 0.000 0.430 223 R N 2.724 123.174 120.500 -0.085 0.000 2.539 223 R HA 0.285 4.625 4.340 -0.000 0.000 0.275 223 R C 0.944 177.226 176.300 -0.031 0.000 1.077 223 R CA -0.100 55.983 56.100 -0.029 0.000 1.097 223 R CB 0.796 31.089 30.300 -0.012 0.000 1.018 223 R HN 0.865 nan 8.270 nan 0.000 0.483 224 E N 2.432 122.644 120.200 0.020 0.000 2.086 224 E HA -0.269 4.080 4.350 -0.000 0.000 0.200 224 E C 1.394 177.991 176.600 -0.004 0.000 1.012 224 E CA 2.090 58.492 56.400 0.003 0.000 0.812 224 E CB 0.107 29.832 29.700 0.041 0.000 0.743 224 E HN 0.663 nan 8.360 nan 0.000 0.453 225 E N -0.394 119.816 120.200 0.016 0.000 2.409 225 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 225 E C 0.539 177.155 176.600 0.026 0.000 1.024 225 E CA 0.811 57.228 56.400 0.028 0.000 0.861 225 E CB -0.174 29.543 29.700 0.029 0.000 0.788 225 E HN 0.272 nan 8.360 nan 0.000 0.521 226 N N 0.756 119.447 118.700 -0.015 0.000 2.203 226 N HA 0.101 4.841 4.740 -0.000 0.000 0.207 226 N C 1.001 176.456 175.510 -0.091 0.000 1.130 226 N CA -0.039 52.988 53.050 -0.038 0.000 0.861 226 N CB 0.515 38.960 38.487 -0.071 0.000 1.005 226 N HN 0.204 nan 8.380 nan 0.000 0.507 227 K N 0.183 120.525 120.400 -0.097 0.000 2.057 227 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 227 K C 1.524 178.170 176.600 0.076 0.000 1.049 227 K CA 0.998 57.167 56.287 -0.195 0.000 0.931 227 K CB -0.130 32.150 32.500 -0.367 0.000 0.714 227 K HN 0.045 nan 8.250 nan 0.000 0.440 228 F N 1.577 121.599 119.950 0.120 0.000 2.134 228 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 228 F C 2.604 178.450 175.800 0.077 0.000 1.097 228 F CA 1.519 59.634 58.000 0.191 0.000 1.264 228 F CB -0.614 38.459 39.000 0.122 0.000 1.001 228 F HN -0.070 nan 8.300 nan 0.000 0.479 229 S N 0.233 115.907 115.700 -0.043 0.000 2.382 229 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 229 S C 2.272 176.764 174.600 -0.180 0.000 1.027 229 S CA 1.356 59.468 58.200 -0.145 0.000 0.991 229 S CB -0.651 62.525 63.200 -0.039 0.000 0.823 229 S HN 0.509 nan 8.310 nan 0.000 0.469 230 L N 0.546 121.662 121.223 -0.178 0.000 2.056 230 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 230 L C 2.445 179.266 176.870 -0.083 0.000 1.078 230 L CA 1.451 56.152 54.840 -0.231 0.000 0.749 230 L CB -0.481 41.246 42.059 -0.553 0.000 0.901 230 L HN 0.423 nan 8.230 nan 0.000 0.433 231 L N 0.372 121.625 121.223 0.049 0.000 2.012 231 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 231 L C 2.512 179.319 176.870 -0.106 0.000 1.073 231 L CA 1.878 56.815 54.840 0.161 0.000 0.748 231 L CB -0.530 41.663 42.059 0.223 0.000 0.891 231 L HN 0.125 nan 8.230 nan 0.000 0.431 232 K N -0.561 119.653 120.400 -0.311 0.000 2.103 232 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 232 K C 1.765 178.316 176.600 -0.081 0.000 1.048 232 K CA 1.569 57.699 56.287 -0.261 0.000 0.930 232 K CB -0.370 31.933 32.500 -0.329 0.000 0.716 232 K HN 0.430 nan 8.250 nan 0.000 0.444 233 D N 0.561 120.919 120.400 -0.071 0.000 2.117 233 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 233 D C 2.049 178.360 176.300 0.019 0.000 0.982 233 D CA 0.854 54.841 54.000 -0.022 0.000 0.828 233 D CB -0.237 40.541 40.800 -0.038 0.000 0.967 233 D HN -0.071 nan 8.370 nan 0.000 0.464 234 V N 1.287 121.228 119.914 0.045 0.000 2.343 234 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 234 V C 2.635 178.782 176.094 0.088 0.000 1.051 234 V CA 1.117 63.474 62.300 0.095 0.000 1.036 234 V CB -0.414 31.524 31.823 0.192 0.000 0.654 234 V HN 0.193 nan 8.190 nan 0.000 0.451 235 L N -1.195 120.065 121.223 0.061 0.000 2.093 235 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 235 L C 2.470 179.414 176.870 0.124 0.000 1.085 235 L CA 1.825 56.719 54.840 0.090 0.000 0.755 235 L CB -0.488 41.554 42.059 -0.028 0.000 0.904 235 L HN 0.378 nan 8.230 nan 0.000 0.435 236 M N -0.420 119.234 119.600 0.089 0.000 2.117 236 M HA -0.166 4.313 4.480 -0.000 0.000 0.262 236 M C 2.114 178.456 176.300 0.070 0.000 1.065 236 M CA 1.997 57.346 55.300 0.081 0.000 1.114 236 M CB -0.241 32.391 32.600 0.054 0.000 1.361 236 M HN 0.041 nan 8.290 nan 0.000 0.408 237 T N 0.136 114.727 114.554 0.062 0.000 2.851 237 T HA -0.039 4.311 4.350 -0.000 0.000 0.262 237 T C 1.692 176.432 174.700 0.066 0.000 1.043 237 T CA 1.305 63.438 62.100 0.056 0.000 1.140 237 T CB -0.210 68.687 68.868 0.048 0.000 0.872 237 T HN 0.376 nan 8.240 nan 0.000 0.446 238 E N 1.180 121.430 120.200 0.083 0.000 2.158 238 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 238 E C 0.896 177.553 176.600 0.094 0.000 0.982 238 E CA 0.124 56.576 56.400 0.087 0.000 0.823 238 E CB -0.494 29.267 29.700 0.101 0.000 0.766 238 E HN 0.398 nan 8.360 nan 0.000 0.468 239 N N 1.209 119.982 118.700 0.122 0.000 2.699 239 N HA -0.116 4.624 4.740 -0.000 0.000 0.256 239 N C -2.470 173.105 175.510 0.108 0.000 0.993 239 N CA 0.331 53.459 53.050 0.130 0.000 0.759 239 N CB -0.528 38.010 38.487 0.085 0.000 0.906 239 N HN 0.114 nan 8.380 nan 0.000 0.541 240 P HA 0.128 nan 4.420 nan 0.000 0.271 240 P C 0.133 177.438 177.300 0.008 0.000 1.218 240 P CA -0.014 63.133 63.100 0.078 0.000 0.780 240 P CB 0.655 32.425 31.700 0.116 0.000 0.901 241 D N -0.099 120.285 120.400 -0.027 0.000 2.194 241 D HA -0.048 4.592 4.640 -0.000 0.000 0.204 241 D C 0.301 176.529 176.300 -0.119 0.000 0.964 241 D CA 0.505 54.459 54.000 -0.077 0.000 0.846 241 D CB -0.293 40.462 40.800 -0.075 0.000 0.962 241 D HN 0.382 nan 8.370 nan 0.000 0.490 242 S N -1.429 114.225 115.700 -0.077 0.000 2.575 242 S HA 0.591 5.061 4.470 -0.000 0.000 0.278 242 S C -1.029 173.630 174.600 0.099 0.000 1.139 242 S CA -1.078 57.095 58.200 -0.045 0.000 0.954 242 S CB 1.435 64.507 63.200 -0.212 0.000 1.054 242 S HN 0.418 nan 8.310 nan 0.000 0.483 243 C N 4.202 123.652 119.300 0.249 0.000 2.891 243 C HA 0.773 5.233 4.460 -0.000 0.000 0.342 243 C C -1.088 174.011 174.990 0.183 0.000 1.126 243 C CA -0.572 58.583 59.018 0.228 0.000 1.322 243 C CB 0.211 28.116 27.740 0.275 0.000 1.763 243 C HN 1.131 nan 8.230 nan 0.000 0.491 244 I N 6.217 126.810 120.570 0.038 0.000 2.406 244 I HA 0.643 4.813 4.170 -0.000 0.000 0.290 244 I C -0.939 174.989 176.117 -0.315 0.000 0.999 244 I CA -0.798 60.359 61.300 -0.239 0.000 1.124 244 I CB 1.180 38.968 38.000 -0.354 0.000 1.289 244 I HN 0.685 nan 8.210 nan 0.000 0.441 245 I N 8.194 128.546 120.570 -0.362 0.000 2.359 245 I HA 0.292 4.462 4.170 -0.000 0.000 0.284 245 I C -0.858 175.075 176.117 -0.306 0.000 1.018 245 I CA -0.304 60.843 61.300 -0.253 0.000 1.173 245 I CB 0.642 38.532 38.000 -0.184 0.000 1.326 245 I HN 0.394 nan 8.210 nan 0.000 0.462 246 F N 4.770 124.699 119.950 -0.035 0.000 2.410 246 F HA 0.392 4.919 4.527 -0.001 0.000 0.348 246 F C 0.545 176.361 175.800 0.026 0.000 1.106 246 F CA -0.196 57.795 58.000 -0.014 0.000 1.163 246 F CB 0.934 39.926 39.000 -0.013 0.000 1.129 246 F HN 0.395 nan 8.300 nan 0.000 0.516 247 C N 2.950 122.392 119.300 0.237 0.000 2.719 247 C HA 0.400 4.860 4.460 -0.000 0.000 0.327 247 C C 1.685 176.791 174.990 0.194 0.000 1.238 247 C CA -0.928 58.217 59.018 0.213 0.000 1.727 247 C CB 2.014 29.849 27.740 0.160 0.000 2.256 247 C HN 0.981 nan 8.230 nan 0.000 0.489 248 R N 0.285 120.913 120.500 0.213 0.000 2.119 248 R HA 0.018 4.358 4.340 -0.000 0.000 0.222 248 R C 0.664 176.982 176.300 0.030 0.000 1.088 248 R CA 1.476 57.644 56.100 0.113 0.000 0.984 248 R CB 0.087 30.453 30.300 0.110 0.000 0.884 248 R HN 0.937 nan 8.270 nan 0.000 0.447 249 T N -2.866 111.681 114.554 -0.011 0.000 2.906 249 T HA 0.223 4.573 4.350 -0.000 0.000 0.295 249 T C 0.516 175.127 174.700 -0.149 0.000 1.075 249 T CA -0.948 61.066 62.100 -0.144 0.000 1.005 249 T CB 1.998 70.674 68.868 -0.320 0.000 1.136 249 T HN 0.195 nan 8.240 nan 0.000 0.498 250 K N 0.546 120.808 120.400 -0.230 0.000 2.209 250 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 250 K C 1.373 177.761 176.600 -0.354 0.000 1.048 250 K CA 1.381 57.409 56.287 -0.432 0.000 0.940 250 K CB -0.217 31.810 32.500 -0.789 0.000 0.729 250 K HN 0.571 nan 8.250 nan 0.000 0.451 251 E N 0.720 120.756 120.200 -0.273 0.000 2.077 251 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 251 E C 1.983 178.539 176.600 -0.074 0.000 0.989 251 E CA 1.233 57.517 56.400 -0.192 0.000 0.800 251 E CB -0.155 29.419 29.700 -0.209 0.000 0.746 251 E HN 0.417 nan 8.360 nan 0.000 0.452 252 H N -0.484 118.540 119.070 -0.077 0.000 2.357 252 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 252 H C 2.177 177.447 175.328 -0.098 0.000 1.082 252 H CA 1.091 57.108 56.048 -0.052 0.000 1.342 252 H CB -0.581 29.184 29.762 0.005 0.000 1.389 252 H HN 0.026 nan 8.280 nan 0.000 0.511 253 V N 1.715 121.651 119.914 0.037 0.000 2.287 253 V HA -0.262 3.857 4.120 -0.000 0.000 0.248 253 V C 2.166 178.245 176.094 -0.025 0.000 1.053 253 V CA 1.870 64.163 62.300 -0.011 0.000 1.027 253 V CB -0.331 31.526 31.823 0.057 0.000 0.646 253 V HN 0.460 nan 8.190 nan 0.000 0.447 254 N N -0.093 118.594 118.700 -0.021 0.000 2.084 254 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 254 N C 1.913 177.391 175.510 -0.053 0.000 1.030 254 N CA 1.754 54.795 53.050 -0.015 0.000 0.849 254 N CB -0.428 38.046 38.487 -0.022 0.000 1.012 254 N HN 0.656 nan 8.380 nan 0.000 0.423 255 Q N 0.305 120.071 119.800 -0.056 0.000 2.050 255 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 255 Q C 2.016 177.921 176.000 -0.158 0.000 0.980 255 Q CA 1.077 56.828 55.803 -0.085 0.000 0.840 255 Q CB -0.151 28.561 28.738 -0.043 0.000 0.898 255 Q HN 0.207 nan 8.270 nan 0.000 0.424 256 L N 0.777 121.893 121.223 -0.178 0.000 2.046 256 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 256 L C 2.137 178.886 176.870 -0.201 0.000 1.077 256 L CA 2.248 56.933 54.840 -0.258 0.000 0.747 256 L CB -0.901 40.932 42.059 -0.377 0.000 0.896 256 L HN 0.211 nan 8.230 nan 0.000 0.432 257 T N -0.656 113.808 114.554 -0.151 0.000 2.746 257 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 257 T C 1.521 176.163 174.700 -0.097 0.000 1.039 257 T CA 1.432 63.461 62.100 -0.118 0.000 1.142 257 T CB -0.338 68.470 68.868 -0.099 0.000 0.866 257 T HN 0.373 nan 8.240 nan 0.000 0.444 258 D N 1.153 121.492 120.400 -0.103 0.000 2.117 258 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 258 D C 2.223 178.458 176.300 -0.110 0.000 0.987 258 D CA 1.052 54.998 54.000 -0.089 0.000 0.829 258 D CB -0.172 40.575 40.800 -0.089 0.000 0.961 258 D HN 0.537 nan 8.370 nan 0.000 0.460 259 E N 0.078 120.153 120.200 -0.208 0.000 2.106 259 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 259 E C 2.365 178.921 176.600 -0.074 0.000 0.984 259 E CA 0.339 56.552 56.400 -0.313 0.000 0.806 259 E CB 0.021 29.198 29.700 -0.872 0.000 0.750 259 E HN 0.263 nan 8.360 nan 0.000 0.458 260 L N 1.024 122.235 121.223 -0.021 0.000 2.056 260 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 260 L C 1.940 178.918 176.870 0.179 0.000 1.078 260 L CA 0.823 55.704 54.840 0.068 0.000 0.749 260 L CB -0.283 41.728 42.059 -0.081 0.000 0.901 260 L HN 0.057 nan 8.230 nan 0.000 0.433 261 D N 0.239 120.682 120.400 0.072 0.000 2.097 261 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 261 D C 1.707 178.055 176.300 0.080 0.000 0.989 261 D CA 1.254 55.294 54.000 0.067 0.000 0.827 261 D CB -0.226 40.580 40.800 0.009 0.000 0.966 261 D HN 0.231 nan 8.370 nan 0.000 0.456 262 D N -0.488 119.948 120.400 0.060 0.000 2.309 262 D HA -0.081 4.559 4.640 -0.000 0.000 0.212 262 D C 1.466 177.828 176.300 0.102 0.000 0.968 262 D CA 0.355 54.389 54.000 0.057 0.000 0.882 262 D CB 0.072 40.886 40.800 0.022 0.000 0.918 262 D HN 0.157 nan 8.370 nan 0.000 0.503 263 L N -1.174 120.162 121.223 0.188 0.000 2.640 263 L HA 0.319 4.658 4.340 -0.000 0.000 0.230 263 L C 1.559 178.506 176.870 0.129 0.000 1.123 263 L CA 0.312 55.285 54.840 0.222 0.000 0.900 263 L CB 0.109 42.423 42.059 0.425 0.000 1.146 263 L HN 0.123 nan 8.230 nan 0.000 0.484 264 G N -1.765 107.111 108.800 0.126 0.000 2.131 264 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.223 264 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.223 264 G C -0.091 174.812 174.900 0.005 0.000 0.990 264 G CA -0.441 44.678 45.100 0.032 0.000 0.671 264 G HN 0.196 nan 8.290 nan 0.000 0.521 265 Y N 0.521 120.859 120.300 0.063 0.000 2.359 265 Y HA 0.462 5.011 4.550 -0.000 0.000 0.334 265 Y C -1.827 174.151 175.900 0.131 0.000 1.058 265 Y CA -2.076 56.086 58.100 0.103 0.000 1.244 265 Y CB 1.076 39.554 38.460 0.030 0.000 1.187 265 Y HN -0.026 nan 8.280 nan 0.000 0.510 266 P HA 0.174 nan 4.420 nan 0.000 0.279 266 P C -0.922 176.532 177.300 0.257 0.000 1.318 266 P CA -0.099 63.132 63.100 0.219 0.000 0.819 266 P CB 0.157 31.971 31.700 0.189 0.000 0.927 267 C N 1.255 120.590 119.300 0.058 0.000 3.340 267 C HA 0.865 5.325 4.460 -0.000 0.000 0.333 267 C C -1.260 173.416 174.990 -0.523 0.000 1.464 267 C CA -0.533 58.401 59.018 -0.141 0.000 1.337 267 C CB 2.236 29.985 27.740 0.015 0.000 1.740 267 C HN 0.375 nan 8.230 nan 0.000 0.450 268 D N -0.594 119.377 120.400 -0.715 0.000 2.665 268 D HA 0.595 5.235 4.640 -0.000 0.000 0.287 268 D C -1.694 174.365 176.300 -0.403 0.000 1.266 268 D CA -0.196 53.426 54.000 -0.630 0.000 0.830 268 D CB 2.295 42.522 40.800 -0.955 0.000 1.356 268 D HN 0.962 nan 8.370 nan 0.000 0.437 269 K N 0.163 120.399 120.400 -0.273 0.000 2.480 269 K HA 0.811 5.130 4.320 -0.000 0.000 0.258 269 K C -1.091 175.402 176.600 -0.178 0.000 0.990 269 K CA -0.823 55.348 56.287 -0.195 0.000 0.857 269 K CB 2.071 34.497 32.500 -0.123 0.000 1.384 269 K HN 0.347 nan 8.250 nan 0.000 0.446 270 I N 2.398 122.881 120.570 -0.144 0.000 2.610 270 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 270 I C -0.822 175.265 176.117 -0.050 0.000 1.163 270 I CA -0.576 60.643 61.300 -0.135 0.000 1.044 270 I CB 1.994 39.953 38.000 -0.069 0.000 1.251 270 I HN 0.869 nan 8.210 nan 0.000 0.424 271 H N 2.260 121.322 119.070 -0.013 0.000 2.948 271 H HA 0.318 4.874 4.556 -0.000 0.000 0.315 271 H C 0.243 175.571 175.328 -0.000 0.000 1.360 271 H CA -0.755 55.290 56.048 -0.005 0.000 1.125 271 H CB 1.682 31.433 29.762 -0.017 0.000 1.844 271 H HN 0.547 nan 8.280 nan 0.000 0.529 272 G N -0.686 108.270 108.800 0.261 0.000 2.586 272 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 272 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 272 G C 1.156 176.168 174.900 0.187 0.000 1.128 272 G CA 0.534 45.729 45.100 0.159 0.000 0.774 272 G HN 0.757 nan 8.290 nan 0.000 0.543 273 G N -0.257 108.801 108.800 0.430 0.000 3.042 273 G HA2 0.368 4.328 3.960 -0.000 0.000 0.212 273 G HA3 0.368 4.328 3.960 -0.000 0.000 0.212 273 G C 0.503 175.482 174.900 0.132 0.000 1.166 273 G CA -0.427 44.831 45.100 0.264 0.000 0.767 273 G HN 0.369 nan 8.290 nan 0.000 0.546 274 M N 1.368 120.976 119.600 0.012 0.000 2.363 274 M HA 0.423 4.903 4.480 -0.000 0.000 0.343 274 M C 0.445 176.735 176.300 -0.017 0.000 1.165 274 M CA -0.882 54.375 55.300 -0.072 0.000 1.046 274 M CB 2.276 34.754 32.600 -0.204 0.000 1.648 274 M HN 0.131 nan 8.290 nan 0.000 0.452 275 I N -0.304 120.261 120.570 -0.008 0.000 2.938 275 I HA 0.044 4.214 4.170 -0.000 0.000 0.285 275 I C 0.785 176.911 176.117 0.015 0.000 1.182 275 I CA -0.479 60.825 61.300 0.006 0.000 1.388 275 I CB 0.485 38.490 38.000 0.007 0.000 1.390 275 I HN 0.803 nan 8.210 nan 0.000 0.600 276 Q N 2.312 122.123 119.800 0.019 0.000 2.096 276 Q HA -0.271 4.069 4.340 -0.000 0.000 0.208 276 Q C 1.908 177.947 176.000 0.065 0.000 0.993 276 Q CA 2.607 58.428 55.803 0.031 0.000 0.862 276 Q CB -0.326 28.413 28.738 0.002 0.000 0.915 276 Q HN 0.906 nan 8.270 nan 0.000 0.416 277 E N 0.493 120.724 120.200 0.052 0.000 2.204 277 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 277 E C 0.981 177.666 176.600 0.141 0.000 0.990 277 E CA 1.385 57.847 56.400 0.103 0.000 0.821 277 E CB -0.010 29.728 29.700 0.064 0.000 0.750 277 E HN 0.267 nan 8.360 nan 0.000 0.477 278 D N 1.028 121.474 120.400 0.076 0.000 2.137 278 D HA -0.041 4.599 4.640 -0.000 0.000 0.202 278 D C 2.059 178.390 176.300 0.053 0.000 0.970 278 D CA 0.752 54.780 54.000 0.048 0.000 0.837 278 D CB -0.126 40.673 40.800 -0.002 0.000 0.981 278 D HN 0.210 nan 8.370 nan 0.000 0.475 279 R N -0.170 120.364 120.500 0.057 0.000 2.081 279 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 279 R C 2.269 178.645 176.300 0.127 0.000 1.131 279 R CA 0.748 56.884 56.100 0.059 0.000 0.960 279 R CB -0.510 29.826 30.300 0.059 0.000 0.856 279 R HN 0.195 nan 8.270 nan 0.000 0.436 280 F N 2.447 122.406 119.950 0.015 0.000 2.075 280 F HA -0.183 4.344 4.527 0.001 0.000 0.297 280 F C 1.722 177.544 175.800 0.036 0.000 1.113 280 F CA 1.648 59.665 58.000 0.027 0.000 1.218 280 F CB -0.216 38.796 39.000 0.021 0.000 0.984 280 F HN -0.094 nan 8.300 nan 0.000 0.472 281 D N -0.033 120.394 120.400 0.044 0.000 2.144 281 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 281 D C 2.529 178.799 176.300 -0.050 0.000 0.984 281 D CA 1.428 55.389 54.000 -0.065 0.000 0.834 281 D CB -0.513 40.315 40.800 0.048 0.000 0.955 281 D HN 0.249 nan 8.370 nan 0.000 0.465 282 V N 0.921 120.841 119.914 0.010 0.000 2.427 282 V HA -0.218 3.901 4.120 -0.000 0.000 0.248 282 V C 2.269 178.424 176.094 0.101 0.000 1.051 282 V CA 1.192 63.534 62.300 0.070 0.000 1.048 282 V CB -0.324 31.517 31.823 0.031 0.000 0.666 282 V HN 0.144 nan 8.190 nan 0.000 0.456 283 M N 0.655 120.267 119.600 0.020 0.000 2.229 283 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 283 M C 1.754 178.031 176.300 -0.037 0.000 1.063 283 M CA 1.537 56.863 55.300 0.042 0.000 1.114 283 M CB -0.781 31.834 32.600 0.026 0.000 1.387 283 M HN 0.285 nan 8.290 nan 0.000 0.420 284 N N 0.407 118.992 118.700 -0.192 0.000 2.216 284 N HA -0.122 4.617 4.740 -0.000 0.000 0.183 284 N C 1.477 176.908 175.510 -0.132 0.000 1.017 284 N CA 1.523 54.436 53.050 -0.229 0.000 0.861 284 N CB -0.293 37.971 38.487 -0.371 0.000 0.986 284 N HN 0.586 nan 8.380 nan 0.000 0.428 285 E N -0.086 120.076 120.200 -0.064 0.000 2.110 285 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 285 E C 1.483 177.940 176.600 -0.238 0.000 0.988 285 E CA 0.590 56.958 56.400 -0.055 0.000 0.804 285 E CB -0.188 29.594 29.700 0.136 0.000 0.745 285 E HN 0.237 nan 8.360 nan 0.000 0.458 286 F N 2.304 121.958 119.950 -0.494 0.000 2.113 286 F HA -0.091 4.436 4.527 -0.001 0.000 0.297 286 F C 1.866 177.432 175.800 -0.390 0.000 1.103 286 F CA 1.357 58.933 58.000 -0.706 0.000 1.248 286 F CB -0.048 38.709 39.000 -0.405 0.000 0.999 286 F HN -0.231 nan 8.300 nan 0.000 0.475 287 K N -0.158 120.095 120.400 -0.244 0.000 2.147 287 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 287 K C 1.978 178.424 176.600 -0.257 0.000 1.049 287 K CA 1.327 57.446 56.287 -0.279 0.000 0.936 287 K CB -0.176 32.223 32.500 -0.168 0.000 0.722 287 K HN 0.278 nan 8.250 nan 0.000 0.446 288 R N -0.401 119.968 120.500 -0.217 0.000 2.299 288 R HA 0.021 4.361 4.340 -0.000 0.000 0.197 288 R C 0.872 177.057 176.300 -0.191 0.000 0.971 288 R CA 0.585 56.582 56.100 -0.171 0.000 1.030 288 R CB 0.350 30.577 30.300 -0.122 0.000 0.932 288 R HN 0.357 nan 8.270 nan 0.000 0.477 289 G N 1.704 110.337 108.800 -0.278 0.000 2.147 289 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 289 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 289 G C 0.415 175.204 174.900 -0.184 0.000 1.005 289 G CA 0.358 45.300 45.100 -0.263 0.000 0.713 289 G HN 0.441 nan 8.290 nan 0.000 0.515 290 E N -1.426 118.664 120.200 -0.184 0.000 2.347 290 E HA 0.150 4.500 4.350 -0.000 0.000 0.196 290 E C 0.769 177.415 176.600 0.077 0.000 1.008 290 E CA 1.187 57.561 56.400 -0.043 0.000 0.852 290 E CB 0.010 29.721 29.700 0.018 0.000 0.783 290 E HN 0.947 nan 8.360 nan 0.000 0.505 291 Y N -3.596 116.731 120.300 0.045 0.000 2.638 291 Y HA 0.485 5.034 4.550 -0.001 0.000 0.335 291 Y C 0.330 176.251 175.900 0.034 0.000 1.155 291 Y CA -1.377 56.747 58.100 0.041 0.000 1.046 291 Y CB 0.822 39.319 38.460 0.063 0.000 1.303 291 Y HN -0.390 nan 8.280 nan 0.000 0.460 292 R N -0.163 120.389 120.500 0.087 0.000 2.254 292 R HA 0.248 4.588 4.340 -0.000 0.000 0.193 292 R C -1.015 175.153 176.300 -0.220 0.000 0.929 292 R CA 0.294 56.250 56.100 -0.239 0.000 1.038 292 R CB 0.359 30.233 30.300 -0.709 0.000 1.009 292 R HN 0.647 nan 8.270 nan 0.000 0.512 293 Y N 0.796 121.315 120.300 0.365 0.000 2.331 293 Y HA 0.378 4.928 4.550 -0.000 0.000 0.334 293 Y C -0.636 175.253 175.900 -0.018 0.000 0.960 293 Y CA -1.442 56.748 58.100 0.149 0.000 1.130 293 Y CB 1.556 40.053 38.460 0.063 0.000 1.164 293 Y HN -0.163 nan 8.280 nan 0.000 0.458 294 L N 4.763 125.902 121.223 -0.141 0.000 2.287 294 L HA 0.709 5.049 4.340 -0.000 0.000 0.287 294 L C -1.173 175.506 176.870 -0.319 0.000 1.022 294 L CA -0.739 53.875 54.840 -0.378 0.000 0.814 294 L CB 1.170 42.682 42.059 -0.912 0.000 1.217 294 L HN 0.451 nan 8.230 nan 0.000 0.420 295 V N 5.355 125.110 119.914 -0.266 0.000 2.394 295 V HA 0.937 5.057 4.120 -0.000 0.000 0.282 295 V C 0.281 176.249 176.094 -0.210 0.000 1.031 295 V CA 0.136 62.293 62.300 -0.239 0.000 0.881 295 V CB 0.651 32.358 31.823 -0.193 0.000 0.982 295 V HN 1.064 nan 8.190 nan 0.000 0.451 296 A N 3.483 126.176 122.820 -0.210 0.000 2.610 296 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 296 A C -0.207 177.438 177.584 0.101 0.000 1.086 296 A CA -0.189 51.797 52.037 -0.085 0.000 0.677 296 A CB 1.836 20.737 19.000 -0.164 0.000 1.278 296 A HN 0.828 nan 8.150 nan 0.000 0.414 297 T N -1.934 112.726 114.554 0.176 0.000 2.884 297 T HA 0.410 4.760 4.350 -0.000 0.000 0.277 297 T C 0.252 175.120 174.700 0.280 0.000 0.976 297 T CA 0.060 62.288 62.100 0.214 0.000 0.956 297 T CB 0.693 69.633 68.868 0.120 0.000 1.113 297 T HN 0.458 nan 8.240 nan 0.000 0.554 298 D N -0.146 120.325 120.400 0.117 0.000 2.311 298 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 298 D C 2.000 178.288 176.300 -0.020 0.000 0.972 298 D CA 0.629 54.602 54.000 -0.046 0.000 0.887 298 D CB -0.012 40.686 40.800 -0.169 0.000 0.915 298 D HN 0.338 nan 8.370 nan 0.000 0.497 299 V N 1.251 121.189 119.914 0.040 0.000 2.568 299 V HA -0.226 3.894 4.120 -0.000 0.000 0.253 299 V C 2.211 178.349 176.094 0.073 0.000 1.072 299 V CA 1.977 64.299 62.300 0.036 0.000 1.084 299 V CB -0.264 31.591 31.823 0.053 0.000 0.676 299 V HN 0.176 nan 8.190 nan 0.000 0.469 300 A N -0.642 122.263 122.820 0.140 0.000 2.066 300 A HA 0.189 4.508 4.320 -0.000 0.000 0.218 300 A C 2.274 179.982 177.584 0.207 0.000 1.157 300 A CA 1.488 53.622 52.037 0.161 0.000 0.670 300 A CB -0.542 18.541 19.000 0.138 0.000 0.804 300 A HN 0.780 nan 8.150 nan 0.000 0.453 301 A N -0.572 122.364 122.820 0.193 0.000 2.072 301 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 301 A C 1.349 179.006 177.584 0.122 0.000 1.156 301 A CA -0.115 52.011 52.037 0.148 0.000 0.701 301 A CB -0.086 18.859 19.000 -0.091 0.000 0.816 301 A HN 0.417 nan 8.150 nan 0.000 0.458 302 R N -0.462 120.054 120.500 0.025 0.000 2.296 302 R HA 0.362 4.702 4.340 -0.000 0.000 0.323 302 R C 1.105 177.497 176.300 0.153 0.000 1.067 302 R CA 0.693 56.860 56.100 0.111 0.000 0.946 302 R CB 0.160 30.477 30.300 0.028 0.000 0.991 302 R HN 0.583 nan 8.270 nan 0.000 0.448 303 G N 3.227 112.138 108.800 0.185 0.000 2.184 303 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 303 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 303 G C 0.277 175.260 174.900 0.138 0.000 0.975 303 G CA -0.003 45.179 45.100 0.136 0.000 0.642 303 G HN 0.581 nan 8.290 nan 0.000 0.536 304 I N 1.159 121.828 120.570 0.166 0.000 2.906 304 I HA 0.338 4.508 4.170 -0.000 0.000 0.302 304 I C 0.756 176.946 176.117 0.123 0.000 1.220 304 I CA 0.805 62.200 61.300 0.159 0.000 1.441 304 I CB 0.830 38.950 38.000 0.200 0.000 1.336 304 I HN 0.178 nan 8.210 nan 0.000 0.565 305 D N 5.694 126.155 120.400 0.102 0.000 2.562 305 D HA 0.177 4.817 4.640 -0.000 0.000 0.246 305 D C 0.271 176.597 176.300 0.043 0.000 1.347 305 D CA -0.316 53.726 54.000 0.070 0.000 0.800 305 D CB 0.066 40.907 40.800 0.068 0.000 1.111 305 D HN 0.515 nan 8.370 nan 0.000 0.508 306 I N 1.147 121.744 120.570 0.046 0.000 2.668 306 I HA -0.048 4.122 4.170 -0.000 0.000 0.285 306 I C 1.692 177.792 176.117 -0.027 0.000 1.168 306 I CA 0.060 61.355 61.300 -0.009 0.000 1.424 306 I CB 0.816 38.805 38.000 -0.019 0.000 1.377 306 I HN 0.038 nan 8.210 nan 0.000 0.560 307 E N 6.564 126.732 120.200 -0.054 0.000 2.113 307 E HA -0.301 4.049 4.350 -0.000 0.000 0.210 307 E C 0.126 176.697 176.600 -0.048 0.000 1.040 307 E CA 1.704 58.075 56.400 -0.049 0.000 0.847 307 E CB 0.042 29.701 29.700 -0.068 0.000 0.755 307 E HN 0.821 nan 8.360 nan 0.000 0.459 308 N N -0.927 117.725 118.700 -0.081 0.000 2.446 308 N HA 0.200 4.940 4.740 -0.000 0.000 0.272 308 N C -1.562 173.893 175.510 -0.091 0.000 1.127 308 N CA -0.405 52.606 53.050 -0.065 0.000 0.896 308 N CB 1.114 39.563 38.487 -0.064 0.000 1.658 308 N HN -0.046 nan 8.380 nan 0.000 0.483 309 I N 2.309 122.861 120.570 -0.029 0.000 2.468 309 I HA 0.155 4.324 4.170 -0.000 0.000 0.285 309 I C 1.087 177.214 176.117 0.016 0.000 1.039 309 I CA -0.439 60.862 61.300 0.002 0.000 1.074 309 I CB 1.999 40.062 38.000 0.106 0.000 1.228 309 I HN 0.495 nan 8.210 nan 0.000 0.436 310 S N 4.739 120.441 115.700 0.003 0.000 2.387 310 S HA 0.024 4.494 4.470 -0.000 0.000 0.226 310 S C 0.279 174.897 174.600 0.030 0.000 1.026 310 S CA 0.850 59.055 58.200 0.009 0.000 0.972 310 S CB -0.003 63.197 63.200 -0.000 0.000 0.814 310 S HN 0.457 nan 8.310 nan 0.000 0.477 311 L N 1.373 122.630 121.223 0.057 0.000 2.410 311 L HA 0.591 4.931 4.340 -0.000 0.000 0.270 311 L C -1.373 175.542 176.870 0.075 0.000 0.983 311 L CA -0.489 54.390 54.840 0.065 0.000 0.822 311 L CB 1.973 44.084 42.059 0.087 0.000 1.285 311 L HN -0.142 nan 8.230 nan 0.000 0.409 312 V N 6.353 126.303 119.914 0.061 0.000 2.448 312 V HA 0.528 4.647 4.120 -0.000 0.000 0.295 312 V C -0.149 175.975 176.094 0.051 0.000 1.025 312 V CA -0.393 61.956 62.300 0.082 0.000 0.859 312 V CB 1.708 33.598 31.823 0.112 0.000 0.988 312 V HN 0.593 nan 8.190 nan 0.000 0.431 313 I N 4.556 125.139 120.570 0.023 0.000 2.382 313 I HA 0.396 4.566 4.170 -0.000 0.000 0.286 313 I C -0.221 175.863 176.117 -0.054 0.000 1.002 313 I CA -0.496 60.758 61.300 -0.077 0.000 1.135 313 I CB 1.614 39.517 38.000 -0.162 0.000 1.288 313 I HN 0.523 nan 8.210 nan 0.000 0.448 314 N N 6.167 124.828 118.700 -0.064 0.000 2.663 314 N HA 0.032 4.771 4.740 -0.000 0.000 0.250 314 N C 0.672 176.099 175.510 -0.140 0.000 1.129 314 N CA -0.060 53.003 53.050 0.022 0.000 0.995 314 N CB 0.503 39.046 38.487 0.094 0.000 1.324 314 N HN 0.578 nan 8.380 nan 0.000 0.512 315 Y N 1.309 121.443 120.300 -0.277 0.000 2.207 315 Y HA -0.171 4.379 4.550 0.000 0.000 0.287 315 Y C -0.066 175.822 175.900 -0.020 0.000 1.156 315 Y CA 1.370 59.291 58.100 -0.299 0.000 1.182 315 Y CB 0.433 38.807 38.460 -0.144 0.000 0.979 315 Y HN 0.279 nan 8.280 nan 0.000 0.521 316 D N 0.381 120.876 120.400 0.158 0.000 2.391 316 D HA 0.188 4.828 4.640 -0.000 0.000 0.245 316 D C -1.077 175.279 176.300 0.093 0.000 1.069 316 D CA -0.517 53.552 54.000 0.116 0.000 0.831 316 D CB 1.805 42.702 40.800 0.161 0.000 1.204 316 D HN 0.067 nan 8.370 nan 0.000 0.503 317 L N 4.350 125.621 121.223 0.080 0.000 2.485 317 L HA 0.220 4.559 4.340 -0.000 0.000 0.275 317 L C -2.145 174.749 176.870 0.042 0.000 1.207 317 L CA -0.625 54.272 54.840 0.094 0.000 0.855 317 L CB 0.235 42.357 42.059 0.105 0.000 1.114 317 L HN 0.174 nan 8.230 nan 0.000 0.485 318 P HA 0.043 nan 4.420 nan 0.000 0.271 318 P C 0.095 177.379 177.300 -0.028 0.000 1.216 318 P CA 0.016 63.127 63.100 0.017 0.000 0.771 318 P CB 0.682 32.414 31.700 0.053 0.000 0.864 319 L N 1.254 122.405 121.223 -0.121 0.000 2.592 319 L HA 0.194 4.533 4.340 -0.000 0.000 0.227 319 L C 0.542 177.424 176.870 0.021 0.000 1.127 319 L CA 0.590 55.293 54.840 -0.228 0.000 0.884 319 L CB -0.253 41.522 42.059 -0.473 0.000 1.065 319 L HN 0.371 nan 8.230 nan 0.000 0.457 320 E N 0.036 120.244 120.200 0.013 0.000 2.244 320 E HA 0.113 4.463 4.350 -0.000 0.000 0.260 320 E C 0.404 176.993 176.600 -0.020 0.000 0.884 320 E CA -0.330 56.072 56.400 0.004 0.000 0.777 320 E CB 1.520 31.206 29.700 -0.024 0.000 1.197 320 E HN 0.064 nan 8.360 nan 0.000 0.416 321 K N 2.088 122.441 120.400 -0.078 0.000 2.113 321 K HA -0.248 4.071 4.320 -0.000 0.000 0.208 321 K C 0.825 177.310 176.600 -0.192 0.000 1.047 321 K CA 1.517 57.712 56.287 -0.152 0.000 0.928 321 K CB 0.050 32.349 32.500 -0.335 0.000 0.716 321 K HN 0.243 nan 8.250 nan 0.000 0.446 322 E N 1.406 121.426 120.200 -0.300 0.000 2.160 322 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 322 E C 2.074 178.729 176.600 0.091 0.000 0.991 322 E CA 1.541 57.872 56.400 -0.115 0.000 0.810 322 E CB -0.174 29.479 29.700 -0.079 0.000 0.742 322 E HN 0.312 nan 8.360 nan 0.000 0.466 323 S N -0.128 115.599 115.700 0.044 0.000 2.400 323 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 323 S C 1.638 176.266 174.600 0.046 0.000 1.025 323 S CA 1.035 59.249 58.200 0.024 0.000 0.993 323 S CB -0.404 62.764 63.200 -0.054 0.000 0.808 323 S HN 0.393 nan 8.310 nan 0.000 0.478 324 Y N 2.155 122.467 120.300 0.020 0.000 2.165 324 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 324 Y C 2.182 178.145 175.900 0.105 0.000 1.155 324 Y CA 1.356 59.490 58.100 0.057 0.000 1.164 324 Y CB -0.374 38.140 38.460 0.089 0.000 0.978 324 Y HN 0.050 nan 8.280 nan 0.000 0.513 325 V N -0.415 119.667 119.914 0.280 0.000 2.453 325 V HA -0.273 3.846 4.120 -0.000 0.000 0.247 325 V C 2.360 178.515 176.094 0.102 0.000 1.048 325 V CA 2.124 64.549 62.300 0.209 0.000 1.049 325 V CB -0.873 31.118 31.823 0.280 0.000 0.672 325 V HN 0.493 nan 8.190 nan 0.000 0.457 326 H N 1.144 120.220 119.070 0.011 0.000 2.352 326 H HA -0.092 4.463 4.556 -0.000 0.000 0.299 326 H C 2.531 177.797 175.328 -0.105 0.000 1.097 326 H CA 1.875 57.903 56.048 -0.035 0.000 1.311 326 H CB 0.044 29.771 29.762 -0.058 0.000 1.377 326 H HN 0.342 nan 8.280 nan 0.000 0.504 327 R N -0.468 119.987 120.500 -0.074 0.000 2.152 327 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 327 R C 1.911 178.221 176.300 0.016 0.000 1.117 327 R CA 1.601 57.542 56.100 -0.265 0.000 0.981 327 R CB -0.082 29.843 30.300 -0.624 0.000 0.870 327 R HN 0.393 nan 8.270 nan 0.000 0.451 328 T N -3.001 111.535 114.554 -0.030 0.000 3.144 328 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 328 T C 1.805 176.540 174.700 0.057 0.000 1.089 328 T CA 0.310 62.416 62.100 0.010 0.000 0.989 328 T CB 0.608 69.453 68.868 -0.038 0.000 0.992 328 T HN 0.242 nan 8.240 nan 0.000 0.540 329 G N 2.304 111.150 108.800 0.077 0.000 2.507 329 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.221 329 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.221 329 G C 1.533 176.472 174.900 0.066 0.000 1.119 329 G CA 0.258 45.397 45.100 0.064 0.000 0.751 329 G HN 0.393 nan 8.290 nan 0.000 0.574 330 R N 0.259 120.811 120.500 0.087 0.000 2.613 330 R HA 0.228 4.568 4.340 -0.000 0.000 0.361 330 R C -0.290 176.040 176.300 0.049 0.000 1.072 330 R CA -0.028 56.112 56.100 0.066 0.000 1.089 330 R CB -0.074 30.274 30.300 0.081 0.000 1.343 330 R HN 0.151 nan 8.270 nan 0.000 0.571 331 T N -1.014 113.567 114.554 0.046 0.000 2.855 331 T HA 0.458 4.808 4.350 -0.000 0.000 0.281 331 T C 0.738 175.448 174.700 0.016 0.000 1.007 331 T CA 0.024 62.140 62.100 0.027 0.000 1.009 331 T CB 2.050 70.933 68.868 0.025 0.000 0.983 331 T HN 0.372 nan 8.240 nan 0.000 0.455 332 G N 2.335 111.138 108.800 0.005 0.000 2.198 332 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 332 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 332 G C 0.085 174.992 174.900 0.011 0.000 1.025 332 G CA 0.039 45.142 45.100 0.005 0.000 0.769 332 G HN 0.690 nan 8.290 nan 0.000 0.507 333 R N -0.695 119.810 120.500 0.009 0.000 2.643 333 R HA 0.653 4.993 4.340 -0.000 0.000 0.272 333 R C 1.144 177.445 176.300 0.001 0.000 0.995 333 R CA -0.284 55.822 56.100 0.009 0.000 1.032 333 R CB 1.190 31.497 30.300 0.011 0.000 1.126 333 R HN 1.382 nan 8.270 nan 0.000 0.505 334 A N 0.989 123.811 122.820 0.002 0.000 2.704 334 A HA -0.204 4.116 4.320 -0.000 0.000 0.299 334 A C 1.140 178.721 177.584 -0.005 0.000 1.507 334 A CA 1.297 53.333 52.037 -0.002 0.000 0.776 334 A CB -2.099 16.898 19.000 -0.005 0.000 1.027 334 A HN 1.345 nan 8.150 nan 0.000 0.475 335 G N -1.996 106.802 108.800 -0.003 0.000 2.217 335 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.246 335 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.246 335 G C 0.036 174.932 174.900 -0.007 0.000 0.990 335 G CA 0.601 45.698 45.100 -0.005 0.000 0.627 335 G HN 1.305 nan 8.290 nan 0.000 0.522 336 N N 1.380 120.075 118.700 -0.008 0.000 2.518 336 N HA 0.446 5.185 4.740 -0.000 0.000 0.266 336 N C 0.034 175.540 175.510 -0.007 0.000 1.196 336 N CA 0.085 53.128 53.050 -0.011 0.000 0.947 336 N CB 0.494 38.971 38.487 -0.015 0.000 1.098 336 N HN 0.025 nan 8.380 nan 0.000 0.450 337 K N 1.444 121.839 120.400 -0.008 0.000 2.248 337 K HA 0.394 4.714 4.320 -0.000 0.000 0.281 337 K C 0.173 176.769 176.600 -0.007 0.000 1.054 337 K CA -0.432 55.851 56.287 -0.006 0.000 0.903 337 K CB 1.212 33.710 32.500 -0.003 0.000 1.077 337 K HN 0.646 nan 8.250 nan 0.000 0.474 338 G N 1.528 110.321 108.800 -0.013 0.000 2.568 338 G HA2 0.629 4.589 3.960 -0.000 0.000 0.313 338 G HA3 0.629 4.589 3.960 -0.000 0.000 0.313 338 G C -1.117 173.763 174.900 -0.035 0.000 1.227 338 G CA -0.483 44.607 45.100 -0.018 0.000 0.979 338 G HN 0.386 nan 8.290 nan 0.000 0.486 339 K N -0.976 119.405 120.400 -0.032 0.000 2.523 339 K HA 0.653 4.973 4.320 -0.000 0.000 0.257 339 K C -1.315 175.263 176.600 -0.036 0.000 0.932 339 K CA -0.673 55.593 56.287 -0.036 0.000 0.812 339 K CB 2.240 34.747 32.500 0.012 0.000 1.326 339 K HN 0.779 nan 8.250 nan 0.000 0.433 340 A N 4.869 127.659 122.820 -0.050 0.000 2.357 340 A HA 0.626 4.946 4.320 -0.000 0.000 0.295 340 A C -1.128 176.525 177.584 0.115 0.000 1.121 340 A CA -0.681 51.358 52.037 0.004 0.000 0.742 340 A CB 0.425 19.390 19.000 -0.058 0.000 1.181 340 A HN 0.650 nan 8.150 nan 0.000 0.454 341 I N 2.028 122.665 120.570 0.111 0.000 2.406 341 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 341 I C -0.099 176.100 176.117 0.136 0.000 0.999 341 I CA -0.280 61.115 61.300 0.158 0.000 1.124 341 I CB 2.208 40.302 38.000 0.157 0.000 1.289 341 I HN 0.533 nan 8.210 nan 0.000 0.441 342 S N 5.728 121.568 115.700 0.233 0.000 2.472 342 S HA 0.599 5.069 4.470 -0.000 0.000 0.303 342 S C -0.650 174.166 174.600 0.360 0.000 1.099 342 S CA -0.524 57.807 58.200 0.219 0.000 1.077 342 S CB 1.117 64.495 63.200 0.296 0.000 1.031 342 S HN 0.205 nan 8.310 nan 0.000 0.487 343 F N 2.181 122.161 119.950 0.051 0.000 2.411 343 F HA 0.510 5.037 4.527 0.000 0.000 0.350 343 F C 0.108 175.907 175.800 -0.001 0.000 1.114 343 F CA -1.538 56.451 58.000 -0.018 0.000 1.135 343 F CB 0.789 39.709 39.000 -0.134 0.000 1.120 343 F HN 0.133 nan 8.300 nan 0.000 0.495 344 V N 2.669 122.688 119.914 0.175 0.000 2.531 344 V HA 0.418 4.537 4.120 -0.000 0.000 0.301 344 V C 0.084 176.213 176.094 0.058 0.000 1.034 344 V CA -0.960 61.409 62.300 0.114 0.000 0.865 344 V CB 1.869 33.755 31.823 0.105 0.000 0.995 344 V HN 0.859 nan 8.190 nan 0.000 0.424 345 T N 1.756 116.354 114.554 0.073 0.000 2.824 345 T HA 0.571 4.921 4.350 -0.000 0.000 0.277 345 T C 1.395 176.073 174.700 -0.036 0.000 0.975 345 T CA 0.145 62.271 62.100 0.043 0.000 0.966 345 T CB 1.644 70.610 68.868 0.162 0.000 1.054 345 T HN 0.834 nan 8.240 nan 0.000 0.533 346 A N -0.110 122.575 122.820 -0.226 0.000 2.070 346 A HA 0.122 4.442 4.320 -0.000 0.000 0.220 346 A C 1.588 178.903 177.584 -0.448 0.000 1.159 346 A CA 0.881 52.670 52.037 -0.413 0.000 0.656 346 A CB -1.110 17.506 19.000 -0.640 0.000 0.800 346 A HN 0.796 nan 8.150 nan 0.000 0.453 347 F N -0.240 119.746 119.950 0.060 0.000 2.797 347 F HA 0.153 4.680 4.527 -0.000 0.000 0.302 347 F C 1.383 177.278 175.800 0.158 0.000 1.130 347 F CA 0.496 58.549 58.000 0.087 0.000 1.387 347 F CB 0.145 39.194 39.000 0.083 0.000 1.107 347 F HN 0.239 nan 8.300 nan 0.000 0.577 348 E N -0.005 120.359 120.200 0.273 0.000 2.569 348 E HA 0.064 4.413 4.350 -0.000 0.000 0.205 348 E C 1.320 178.065 176.600 0.242 0.000 1.006 348 E CA -0.127 56.498 56.400 0.374 0.000 0.985 348 E CB 0.152 30.029 29.700 0.295 0.000 1.060 348 E HN 0.352 nan 8.360 nan 0.000 0.460 349 K N 0.794 121.261 120.400 0.111 0.000 2.103 349 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 349 K C 1.908 178.508 176.600 -0.001 0.000 1.048 349 K CA 1.047 57.358 56.287 0.039 0.000 0.930 349 K CB 0.043 32.541 32.500 -0.003 0.000 0.716 349 K HN 0.067 nan 8.250 nan 0.000 0.444 350 R N -0.203 120.253 120.500 -0.073 0.000 2.115 350 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 350 R C 2.124 178.285 176.300 -0.233 0.000 1.100 350 R CA 1.169 57.150 56.100 -0.198 0.000 0.980 350 R CB -0.227 29.876 30.300 -0.329 0.000 0.875 350 R HN 0.161 nan 8.270 nan 0.000 0.445 351 F N 0.386 120.339 119.950 0.006 0.000 2.234 351 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 351 F C 2.173 177.962 175.800 -0.019 0.000 1.087 351 F CA 0.539 58.539 58.000 -0.000 0.000 1.340 351 F CB -0.207 38.806 39.000 0.022 0.000 1.031 351 F HN 0.002 nan 8.300 nan 0.000 0.500 352 L N 0.503 121.812 121.223 0.143 0.000 2.072 352 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 352 L C 2.364 179.219 176.870 -0.025 0.000 1.079 352 L CA 1.816 56.684 54.840 0.048 0.000 0.752 352 L CB -1.154 40.933 42.059 0.046 0.000 0.906 352 L HN 0.024 nan 8.230 nan 0.000 0.436 353 A N -0.735 122.067 122.820 -0.029 0.000 1.933 353 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 353 A C 1.989 179.538 177.584 -0.058 0.000 1.175 353 A CA 1.823 53.829 52.037 -0.053 0.000 0.628 353 A CB -0.803 18.164 19.000 -0.056 0.000 0.814 353 A HN 0.539 nan 8.150 nan 0.000 0.444 354 D N 0.108 120.478 120.400 -0.049 0.000 2.097 354 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 354 D C 1.883 178.168 176.300 -0.025 0.000 0.989 354 D CA 1.298 55.276 54.000 -0.036 0.000 0.827 354 D CB -0.343 40.441 40.800 -0.027 0.000 0.966 354 D HN 0.532 nan 8.370 nan 0.000 0.456 355 I N 1.172 121.714 120.570 -0.047 0.000 2.179 355 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 355 I C 2.286 178.289 176.117 -0.191 0.000 1.088 355 I CA 1.187 62.425 61.300 -0.102 0.000 1.357 355 I CB -0.216 37.648 38.000 -0.228 0.000 1.051 355 I HN -0.012 nan 8.210 nan 0.000 0.409 356 E N 0.404 120.467 120.200 -0.228 0.000 2.077 356 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 356 E C 2.065 178.530 176.600 -0.225 0.000 0.989 356 E CA 1.295 57.517 56.400 -0.298 0.000 0.800 356 E CB -0.150 29.430 29.700 -0.200 0.000 0.746 356 E HN 0.490 nan 8.360 nan 0.000 0.452 357 E N 0.165 120.300 120.200 -0.108 0.000 2.150 357 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 357 E C 1.875 178.456 176.600 -0.033 0.000 0.985 357 E CA 0.733 57.097 56.400 -0.061 0.000 0.814 357 E CB -0.076 29.611 29.700 -0.022 0.000 0.752 357 E HN 0.280 nan 8.360 nan 0.000 0.466 358 Y N 1.705 121.916 120.300 -0.148 0.000 2.200 358 Y HA -0.120 4.430 4.550 -0.000 0.000 0.290 358 Y C 2.000 177.809 175.900 -0.151 0.000 1.137 358 Y CA 1.880 59.909 58.100 -0.118 0.000 1.163 358 Y CB -0.129 38.279 38.460 -0.088 0.000 0.988 358 Y HN 0.186 nan 8.280 nan 0.000 0.518 359 I N -3.204 117.158 120.570 -0.347 0.000 3.251 359 I HA 0.308 4.478 4.170 -0.000 0.000 0.277 359 I C 1.705 177.548 176.117 -0.458 0.000 1.268 359 I CA 0.959 61.951 61.300 -0.513 0.000 1.449 359 I CB -0.487 37.090 38.000 -0.704 0.000 1.083 359 I HN 0.279 nan 8.210 nan 0.000 0.464 360 G N 2.040 110.630 108.800 -0.351 0.000 2.157 360 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 360 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 360 G C -0.011 174.884 174.900 -0.008 0.000 0.982 360 G CA 0.273 45.290 45.100 -0.137 0.000 0.650 360 G HN 0.713 nan 8.290 nan 0.000 0.527 361 F N -1.379 118.517 119.950 -0.090 0.000 2.713 361 F HA 0.806 5.333 4.527 -0.000 0.000 0.311 361 F C -0.483 175.262 175.800 -0.091 0.000 1.141 361 F CA -2.031 55.921 58.000 -0.080 0.000 0.939 361 F CB 0.642 39.594 39.000 -0.079 0.000 1.325 361 F HN 0.041 nan 8.300 nan 0.000 0.453 362 E N 1.918 122.244 120.200 0.211 0.000 2.313 362 E HA 0.516 4.866 4.350 -0.000 0.000 0.272 362 E C -0.809 175.925 176.600 0.224 0.000 1.038 362 E CA -0.683 55.782 56.400 0.109 0.000 0.863 362 E CB 2.065 31.807 29.700 0.069 0.000 1.060 362 E HN 0.508 nan 8.360 nan 0.000 0.402 363 I N 2.240 122.883 120.570 0.122 0.000 2.353 363 I HA 0.063 4.233 4.170 -0.000 0.000 0.293 363 I C 0.467 176.662 176.117 0.130 0.000 0.992 363 I CA -0.509 60.895 61.300 0.174 0.000 1.268 363 I CB 1.185 39.263 38.000 0.130 0.000 1.387 363 I HN 0.423 nan 8.210 nan 0.000 0.478 364 Q N 6.410 126.292 119.800 0.138 0.000 2.300 364 Q HA 0.096 4.435 4.340 -0.000 0.000 0.280 364 Q C -0.803 175.254 176.000 0.096 0.000 1.033 364 Q CA 0.104 55.966 55.803 0.099 0.000 0.903 364 Q CB 0.697 29.488 28.738 0.088 0.000 1.195 364 Q HN 0.471 nan 8.270 nan 0.000 0.386 365 K N 5.227 125.668 120.400 0.069 0.000 2.201 365 K HA 0.394 4.714 4.320 -0.000 0.000 0.278 365 K C -0.187 176.444 176.600 0.052 0.000 1.027 365 K CA -0.318 56.006 56.287 0.061 0.000 0.909 365 K CB 0.738 33.262 32.500 0.040 0.000 1.062 365 K HN 0.576 nan 8.250 nan 0.000 0.465 366 I N -1.374 119.230 120.570 0.056 0.000 3.108 366 I HA 0.494 4.664 4.170 -0.000 0.000 0.312 366 I C -0.803 175.329 176.117 0.025 0.000 1.095 366 I CA -1.098 60.228 61.300 0.043 0.000 1.000 366 I CB 2.151 40.185 38.000 0.057 0.000 1.229 366 I HN 0.442 nan 8.210 nan 0.000 0.454 367 E N 2.157 122.365 120.200 0.013 0.000 2.221 367 E HA 0.712 5.062 4.350 -0.000 0.000 0.268 367 E C -0.160 176.436 176.600 -0.008 0.000 0.933 367 E CA -0.503 55.894 56.400 -0.006 0.000 0.809 367 E CB 1.888 31.582 29.700 -0.009 0.000 1.190 367 E HN 1.051 nan 8.360 nan 0.000 0.406 368 A N 0.000 122.802 122.820 -0.030 0.000 2.254 368 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 368 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 368 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486