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 2pb9_1_B DATA FIRST_RESID 268 DATA SEQUENCE EKWRIYEELT NAVREFESIN PVRLIPEVGT NFVYSLPLPY ARSTKDVAGV DATA SEQUENCE KGRIVKYGNS VKAVGPVEFG ASDHLARAVL TYXRFYPEYR SAINIRYSRE DATA SEQUENCE IIEEIIEIAQ ERGFKVSFYD RREEPEEIKA KEGATIPWGI ETAIKRIKER DATA SEQUENCE PDIIYHLGDV GKEPXILVFG RNPREVLEKI KXLI 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 268 E HA 0.000 nan 4.350 nan 0.000 0.291 268 E C 0.000 176.634 176.600 0.057 0.000 1.382 268 E CA 0.000 56.403 56.400 0.006 0.000 0.976 268 E CB 0.000 29.639 29.700 -0.101 0.000 0.812 269 K N 1.295 121.717 120.400 0.037 0.000 2.089 269 K HA -0.159 4.161 4.320 0.000 0.000 0.210 269 K C 1.801 178.587 176.600 0.311 0.000 1.048 269 K CA 2.305 58.678 56.287 0.143 0.000 0.926 269 K CB -0.167 32.269 32.500 -0.106 0.000 0.714 269 K HN 0.352 nan 8.250 nan 0.000 0.448 270 W N 1.562 122.928 121.300 0.111 0.000 2.363 270 W HA -0.263 4.397 4.660 0.000 0.000 0.296 270 W C 2.304 178.927 176.519 0.174 0.000 1.212 270 W CA 2.201 59.642 57.345 0.160 0.000 1.260 270 W CB -0.164 29.346 29.460 0.084 0.000 1.131 270 W HN 0.099 nan 8.180 nan 0.000 0.530 271 R N 0.918 121.471 120.500 0.089 0.000 2.096 271 R HA -0.137 4.203 4.340 0.000 0.000 0.235 271 R C 2.047 178.306 176.300 -0.069 0.000 1.127 271 R CA 1.870 57.959 56.100 -0.018 0.000 0.968 271 R CB -1.422 28.927 30.300 0.081 0.000 0.861 271 R HN 0.463 nan 8.270 nan 0.000 0.440 272 I N -0.972 119.581 120.570 -0.028 0.000 2.163 272 I HA -0.204 3.966 4.170 0.000 0.000 0.240 272 I C 2.612 178.675 176.117 -0.091 0.000 1.081 272 I CA 1.770 63.020 61.300 -0.084 0.000 1.353 272 I CB -0.417 37.476 38.000 -0.179 0.000 1.054 272 I HN 0.476 nan 8.210 nan 0.000 0.407 273 Y N 1.832 122.012 120.300 -0.199 0.000 2.081 273 Y HA -0.348 4.202 4.550 0.000 0.000 0.280 273 Y C 2.554 178.208 175.900 -0.410 0.000 1.163 273 Y CA 2.181 60.101 58.100 -0.300 0.000 1.135 273 Y CB -0.473 37.846 38.460 -0.234 0.000 0.970 273 Y HN 0.156 nan 8.280 nan 0.000 0.498 274 E N -0.138 119.617 120.200 -0.741 0.000 2.058 274 E HA -0.255 4.095 4.350 0.000 0.000 0.194 274 E C 2.115 178.428 176.600 -0.479 0.000 0.997 274 E CA 1.751 57.695 56.400 -0.760 0.000 0.801 274 E CB -0.126 29.134 29.700 -0.734 0.000 0.746 274 E HN 0.691 nan 8.360 nan 0.000 0.450 275 E N 0.165 120.181 120.200 -0.308 0.000 2.051 275 E HA -0.208 4.142 4.350 0.000 0.000 0.192 275 E C 2.209 178.622 176.600 -0.312 0.000 0.991 275 E CA 0.849 57.118 56.400 -0.218 0.000 0.799 275 E CB -0.152 29.505 29.700 -0.071 0.000 0.748 275 E HN 0.178 nan 8.360 nan 0.000 0.449 276 L N 1.284 122.309 121.223 -0.330 0.000 2.046 276 L HA -0.143 4.197 4.340 0.000 0.000 0.208 276 L C 2.207 178.773 176.870 -0.508 0.000 1.077 276 L CA 1.984 56.527 54.840 -0.495 0.000 0.747 276 L CB -0.920 40.904 42.059 -0.393 0.000 0.896 276 L HN 0.026 nan 8.230 nan 0.000 0.432 277 T N -0.033 114.203 114.554 -0.531 0.000 2.803 277 T HA -0.162 4.188 4.350 0.000 0.000 0.269 277 T C 1.671 176.178 174.700 -0.322 0.000 1.052 277 T CA 1.782 63.589 62.100 -0.487 0.000 1.136 277 T CB -0.357 68.060 68.868 -0.752 0.000 0.864 277 T HN 0.386 nan 8.240 nan 0.000 0.467 278 N N 0.833 119.352 118.700 -0.301 0.000 2.250 278 N HA 0.167 4.907 4.740 0.000 0.000 0.181 278 N C 2.013 177.441 175.510 -0.137 0.000 1.017 278 N CA 0.959 53.897 53.050 -0.187 0.000 0.866 278 N CB -0.367 38.022 38.487 -0.163 0.000 0.985 278 N HN 0.378 nan 8.380 nan 0.000 0.429 279 A N 0.234 122.935 122.820 -0.198 0.000 1.898 279 A HA -0.064 4.257 4.320 0.000 0.000 0.216 279 A C 2.256 179.858 177.584 0.031 0.000 1.181 279 A CA 1.160 53.136 52.037 -0.102 0.000 0.620 279 A CB -0.784 18.048 19.000 -0.280 0.000 0.819 279 A HN 0.092 nan 8.150 nan 0.000 0.442 280 V N 0.199 120.053 119.914 -0.100 0.000 2.295 280 V HA -0.267 3.853 4.120 0.000 0.000 0.246 280 V C 2.650 178.804 176.094 0.100 0.000 1.049 280 V CA 2.299 64.638 62.300 0.066 0.000 1.024 280 V CB -0.830 30.957 31.823 -0.059 0.000 0.648 280 V HN 0.682 nan 8.190 nan 0.000 0.447 281 R N -0.087 120.413 120.500 0.000 0.000 2.096 281 R HA -0.211 4.130 4.340 0.000 0.000 0.235 281 R C 2.309 178.623 176.300 0.024 0.000 1.127 281 R CA 1.982 58.079 56.100 -0.004 0.000 0.968 281 R CB -0.160 30.115 30.300 -0.042 0.000 0.861 281 R HN 0.654 nan 8.270 nan 0.000 0.440 282 E N -0.709 119.520 120.200 0.049 0.000 2.158 282 E HA -0.150 4.200 4.350 0.000 0.000 0.191 282 E C 1.565 178.230 176.600 0.107 0.000 0.982 282 E CA 0.434 56.869 56.400 0.058 0.000 0.823 282 E CB -0.071 29.660 29.700 0.053 0.000 0.766 282 E HN 0.294 nan 8.360 nan 0.000 0.468 283 F N 2.340 122.308 119.950 0.030 0.000 2.102 283 F HA -0.167 4.360 4.527 0.000 0.000 0.298 283 F C 1.797 177.597 175.800 -0.001 0.000 1.105 283 F CA 1.790 59.805 58.000 0.026 0.000 1.239 283 F CB -0.111 38.932 39.000 0.072 0.000 0.991 283 F HN 0.003 nan 8.300 nan 0.000 0.474 284 E N -0.652 119.509 120.200 -0.065 0.000 2.058 284 E HA -0.247 4.103 4.350 0.000 0.000 0.194 284 E C 2.393 178.890 176.600 -0.172 0.000 0.997 284 E CA 1.480 57.777 56.400 -0.173 0.000 0.801 284 E CB -0.566 29.101 29.700 -0.055 0.000 0.746 284 E HN 0.378 nan 8.360 nan 0.000 0.450 285 S N 1.194 116.839 115.700 -0.093 0.000 2.374 285 S HA -0.169 4.301 4.470 0.000 0.000 0.227 285 S C 2.071 176.615 174.600 -0.095 0.000 1.037 285 S CA 1.475 59.632 58.200 -0.073 0.000 1.024 285 S CB -0.471 62.709 63.200 -0.035 0.000 0.861 285 S HN 0.411 nan 8.310 nan 0.000 0.456 286 I N -0.864 119.633 120.570 -0.122 0.000 3.291 286 I HA 0.103 4.273 4.170 0.000 0.000 0.279 286 I C 0.493 176.505 176.117 -0.176 0.000 1.294 286 I CA 0.422 61.650 61.300 -0.121 0.000 1.428 286 I CB -0.902 37.046 38.000 -0.086 0.000 1.070 286 I HN 0.261 nan 8.210 nan 0.000 0.478 287 N N 3.018 121.567 118.700 -0.251 0.000 2.573 287 N HA -0.107 4.633 4.740 0.000 0.000 0.280 287 N C -2.153 173.199 175.510 -0.264 0.000 1.187 287 N CA 0.525 53.429 53.050 -0.244 0.000 0.717 287 N CB -0.165 38.242 38.487 -0.134 0.000 0.899 287 N HN 0.390 nan 8.380 nan 0.000 0.546 288 P HA 0.135 nan 4.420 nan 0.000 0.215 288 P C 1.434 178.636 177.300 -0.163 0.000 1.872 288 P CA -0.341 62.587 63.100 -0.286 0.000 0.996 288 P CB -0.217 31.247 31.700 -0.394 0.000 1.772 289 V N 0.914 120.754 119.914 -0.124 0.000 2.252 289 V HA -0.337 3.783 4.120 0.000 0.000 0.249 289 V C 2.560 178.637 176.094 -0.030 0.000 1.056 289 V CA 2.259 64.523 62.300 -0.060 0.000 1.022 289 V CB -1.884 29.913 31.823 -0.044 0.000 0.641 289 V HN 0.286 nan 8.190 nan 0.000 0.445 290 R N 1.334 121.813 120.500 -0.036 0.000 2.293 290 R HA 0.026 4.366 4.340 0.000 0.000 0.219 290 R C 1.717 178.004 176.300 -0.022 0.000 1.091 290 R CA 1.559 57.640 56.100 -0.031 0.000 1.004 290 R CB -0.669 29.606 30.300 -0.042 0.000 0.865 290 R HN 0.530 nan 8.270 nan 0.000 0.469 291 L N 1.252 122.477 121.223 0.003 0.000 2.700 291 L HA 0.311 4.652 4.340 0.000 0.000 0.234 291 L C -0.041 176.866 176.870 0.062 0.000 1.156 291 L CA -0.410 54.448 54.840 0.030 0.000 0.946 291 L CB 0.175 42.277 42.059 0.071 0.000 1.216 291 L HN 0.111 nan 8.230 nan 0.000 0.493 292 I N 1.851 122.454 120.570 0.055 0.000 2.359 292 I HA 0.376 4.546 4.170 0.000 0.000 0.294 292 I C -2.088 174.049 176.117 0.032 0.000 0.987 292 I CA -2.258 59.081 61.300 0.064 0.000 1.225 292 I CB 1.302 39.346 38.000 0.075 0.000 1.366 292 I HN -0.158 nan 8.210 nan 0.000 0.466 293 P HA 0.250 nan 4.420 nan 0.000 0.280 293 P C 0.288 177.604 177.300 0.027 0.000 1.272 293 P CA -0.347 62.767 63.100 0.024 0.000 0.819 293 P CB 1.606 33.319 31.700 0.023 0.000 1.122 294 E N 0.147 120.362 120.200 0.027 0.000 2.153 294 E HA -0.079 4.271 4.350 0.000 0.000 0.194 294 E C 1.580 178.196 176.600 0.026 0.000 0.988 294 E CA 1.324 57.740 56.400 0.026 0.000 0.811 294 E CB -0.605 29.110 29.700 0.026 0.000 0.746 294 E HN 0.331 nan 8.360 nan 0.000 0.466 295 V N -2.447 117.482 119.914 0.024 0.000 3.380 295 V HA 0.250 4.370 4.120 0.000 0.000 0.268 295 V C 1.001 177.101 176.094 0.010 0.000 1.168 295 V CA 0.585 62.894 62.300 0.015 0.000 1.156 295 V CB -0.921 30.910 31.823 0.013 0.000 0.785 295 V HN 0.183 nan 8.190 nan 0.000 0.487 296 G N -0.421 108.391 108.800 0.019 0.000 2.692 296 G HA2 -0.072 3.889 3.960 0.000 0.000 0.686 296 G HA3 -0.072 3.889 3.960 0.000 0.000 0.686 296 G C -0.477 174.430 174.900 0.013 0.000 1.243 296 G CA -0.341 44.773 45.100 0.023 0.000 0.782 296 G HN 0.511 nan 8.290 nan 0.000 0.625 297 T N 1.525 116.093 114.554 0.023 0.000 2.875 297 T HA 0.568 4.918 4.350 0.000 0.000 0.284 297 T C 0.577 175.262 174.700 -0.026 0.000 0.995 297 T CA -0.212 61.877 62.100 -0.018 0.000 1.060 297 T CB 1.181 70.035 68.868 -0.023 0.000 0.967 297 T HN 0.684 nan 8.240 nan 0.000 0.476 298 N N 1.266 119.931 118.700 -0.058 0.000 2.272 298 N HA 0.598 5.338 4.740 0.000 0.000 0.305 298 N C -1.729 173.766 175.510 -0.024 0.000 1.103 298 N CA -0.708 52.331 53.050 -0.018 0.000 0.791 298 N CB 1.555 40.041 38.487 -0.002 0.000 1.356 298 N HN 0.537 nan 8.380 nan 0.000 0.486 299 F N 3.925 123.785 119.950 -0.150 0.000 2.553 299 F HA 0.409 4.937 4.527 0.000 0.000 0.335 299 F C -0.650 175.078 175.800 -0.120 0.000 1.148 299 F CA -0.842 57.047 58.000 -0.185 0.000 0.963 299 F CB 0.910 39.772 39.000 -0.230 0.000 1.217 299 F HN 0.199 nan 8.300 nan 0.000 0.441 300 V N 3.614 123.696 119.914 0.280 0.000 2.960 300 V HA 0.658 4.778 4.120 0.000 0.000 0.315 300 V C -2.200 174.000 176.094 0.178 0.000 1.087 300 V CA -0.677 61.699 62.300 0.127 0.000 0.982 300 V CB 2.159 34.043 31.823 0.103 0.000 1.039 300 V HN 0.658 nan 8.190 nan 0.000 0.437 301 Y N 2.083 122.347 120.300 -0.060 0.000 2.332 301 Y HA 0.701 5.251 4.550 0.000 0.000 0.325 301 Y C -0.141 175.764 175.900 0.008 0.000 1.054 301 Y CA -0.805 57.271 58.100 -0.041 0.000 1.119 301 Y CB 1.576 39.950 38.460 -0.144 0.000 1.168 301 Y HN 1.097 nan 8.280 nan 0.000 0.439 302 S N 5.136 120.963 115.700 0.212 0.000 2.652 302 S HA 0.691 5.161 4.470 0.000 0.000 0.270 302 S C 0.054 174.646 174.600 -0.014 0.000 1.243 302 S CA -0.514 57.749 58.200 0.105 0.000 0.999 302 S CB 0.534 63.844 63.200 0.184 0.000 0.973 302 S HN 0.695 nan 8.310 nan 0.000 0.544 303 L N 2.138 123.411 121.223 0.082 0.000 2.475 303 L HA 0.385 4.725 4.340 0.000 0.000 0.212 303 L C -2.034 174.912 176.870 0.127 0.000 1.204 303 L CA -1.777 53.107 54.840 0.073 0.000 0.843 303 L CB -0.009 42.124 42.059 0.124 0.000 1.360 303 L HN 0.506 nan 8.230 nan 0.000 0.527 304 P HA 0.260 nan 4.420 nan 0.000 0.285 304 P C -1.105 176.314 177.300 0.198 0.000 1.280 304 P CA -0.754 62.486 63.100 0.232 0.000 0.862 304 P CB 0.911 32.780 31.700 0.281 0.000 1.153 305 L N 3.833 125.100 121.223 0.074 0.000 2.397 305 L HA 0.233 4.574 4.340 0.000 0.000 0.271 305 L C -1.109 175.610 176.870 -0.250 0.000 1.148 305 L CA -1.414 53.394 54.840 -0.054 0.000 0.825 305 L CB -0.347 41.693 42.059 -0.030 0.000 1.117 305 L HN 0.402 nan 8.230 nan 0.000 0.456 306 P HA -0.024 nan 4.420 nan 0.000 0.255 306 P C 0.776 177.914 177.300 -0.270 0.000 1.248 306 P CA 0.448 63.359 63.100 -0.314 0.000 0.807 306 P CB 0.214 31.737 31.700 -0.295 0.000 1.150 307 Y N 2.022 122.326 120.300 0.006 0.000 2.097 307 Y HA -0.053 4.497 4.550 0.000 0.000 0.282 307 Y C 1.984 177.892 175.900 0.013 0.000 1.152 307 Y CA 0.597 58.697 58.100 0.001 0.000 1.136 307 Y CB -1.967 36.489 38.460 -0.007 0.000 0.975 307 Y HN -0.078 nan 8.280 nan 0.000 0.498 308 A N 1.200 124.123 122.820 0.172 0.000 2.752 308 A HA 0.399 4.720 4.320 0.000 0.000 0.292 308 A C 1.672 179.305 177.584 0.081 0.000 1.597 308 A CA 0.753 52.867 52.037 0.129 0.000 1.241 308 A CB -0.850 18.230 19.000 0.132 0.000 1.061 308 A HN 0.483 nan 8.150 nan 0.000 0.576 309 R N 1.062 121.607 120.500 0.075 0.000 2.335 309 R HA 0.479 4.819 4.340 0.000 0.000 0.210 309 R C 0.841 177.173 176.300 0.053 0.000 0.892 309 R CA 1.211 57.339 56.100 0.047 0.000 1.048 309 R CB -0.640 29.681 30.300 0.034 0.000 1.067 309 R HN 1.666 nan 8.270 nan 0.000 0.524 310 S N -3.211 112.533 115.700 0.074 0.000 2.661 310 S HA 0.212 4.682 4.470 0.000 0.000 0.268 310 S C 1.010 175.670 174.600 0.099 0.000 1.162 310 S CA 0.407 58.652 58.200 0.076 0.000 0.817 310 S CB 0.891 64.129 63.200 0.063 0.000 1.141 310 S HN 0.534 nan 8.310 nan 0.000 0.477 311 T N -2.609 112.004 114.554 0.098 0.000 3.007 311 T HA 0.077 4.427 4.350 0.000 0.000 0.270 311 T C 1.864 176.641 174.700 0.128 0.000 1.107 311 T CA 1.550 63.718 62.100 0.113 0.000 1.118 311 T CB -0.980 67.952 68.868 0.106 0.000 0.889 311 T HN 1.098 nan 8.240 nan 0.000 0.506 312 K N 1.566 122.038 120.400 0.119 0.000 2.288 312 K HA 0.009 4.329 4.320 0.000 0.000 0.201 312 K C 1.683 178.397 176.600 0.190 0.000 1.048 312 K CA 1.272 57.641 56.287 0.136 0.000 0.956 312 K CB -0.644 31.912 32.500 0.094 0.000 0.746 312 K HN 0.578 nan 8.250 nan 0.000 0.461 313 D N -0.008 120.498 120.400 0.176 0.000 2.325 313 D HA 0.136 4.776 4.640 0.000 0.000 0.225 313 D C -0.656 175.829 176.300 0.308 0.000 1.096 313 D CA 0.191 54.316 54.000 0.207 0.000 0.844 313 D CB 0.567 41.448 40.800 0.136 0.000 0.925 313 D HN 0.186 nan 8.370 nan 0.000 0.513 314 V N 0.971 121.051 119.914 0.277 0.000 2.555 314 V HA 0.592 4.712 4.120 0.000 0.000 0.302 314 V C 0.084 176.191 176.094 0.022 0.000 1.038 314 V CA -1.173 61.230 62.300 0.172 0.000 0.887 314 V CB 1.864 33.768 31.823 0.135 0.000 0.991 314 V HN 0.059 nan 8.190 nan 0.000 0.434 315 A N 3.217 125.897 122.820 -0.233 0.000 2.310 315 A HA 0.926 5.246 4.320 0.000 0.000 0.299 315 A C 0.365 177.823 177.584 -0.210 0.000 1.147 315 A CA 0.301 52.025 52.037 -0.520 0.000 0.818 315 A CB 0.968 19.450 19.000 -0.864 0.000 1.096 315 A HN 1.269 nan 8.150 nan 0.000 0.495 316 G N -0.620 108.078 108.800 -0.170 0.000 2.682 316 G HA2 0.520 4.480 3.960 0.000 0.000 0.290 316 G HA3 0.520 4.480 3.960 0.000 0.000 0.290 316 G C -1.367 173.496 174.900 -0.061 0.000 1.425 316 G CA -0.511 44.544 45.100 -0.075 0.000 0.807 316 G HN 0.872 nan 8.290 nan 0.000 0.482 317 V N 1.296 121.194 119.914 -0.026 0.000 2.427 317 V HA 0.255 4.375 4.120 0.000 0.000 0.268 317 V C 0.800 176.894 176.094 0.001 0.000 1.046 317 V CA -0.445 61.847 62.300 -0.014 0.000 0.970 317 V CB 1.003 32.831 31.823 0.008 0.000 1.001 317 V HN 0.666 nan 8.190 nan 0.000 0.476 318 K N 3.944 124.348 120.400 0.005 0.000 2.412 318 K HA 0.346 4.667 4.320 0.000 0.000 0.284 318 K C 1.200 177.807 176.600 0.012 0.000 1.046 318 K CA 0.934 57.229 56.287 0.013 0.000 0.999 318 K CB 0.081 32.593 32.500 0.021 0.000 0.941 318 K HN 1.066 nan 8.250 nan 0.000 0.474 319 G N 3.933 112.740 108.800 0.011 0.000 2.159 319 G HA2 -0.350 3.610 3.960 0.000 0.000 0.256 319 G HA3 -0.350 3.610 3.960 0.000 0.000 0.256 319 G C -0.013 174.893 174.900 0.010 0.000 0.977 319 G CA 0.366 45.472 45.100 0.010 0.000 0.652 319 G HN 0.902 nan 8.290 nan 0.000 0.531 320 R N -1.922 118.585 120.500 0.011 0.000 3.673 320 R HA -0.205 4.135 4.340 0.000 0.000 0.551 320 R C 0.192 176.509 176.300 0.029 0.000 0.241 320 R CA 1.457 57.567 56.100 0.018 0.000 1.708 320 R CB -0.968 29.338 30.300 0.011 0.000 0.969 320 R HN 0.555 nan 8.270 nan 0.000 0.581 321 I N 1.133 121.733 120.570 0.050 0.000 2.378 321 I HA 0.448 4.618 4.170 0.000 0.000 0.291 321 I C 0.164 176.326 176.117 0.074 0.000 0.992 321 I CA -0.748 60.599 61.300 0.077 0.000 1.154 321 I CB 1.694 39.794 38.000 0.167 0.000 1.315 321 I HN 0.395 nan 8.210 nan 0.000 0.448 322 V N 2.275 122.223 119.914 0.056 0.000 3.155 322 V HA 0.577 4.697 4.120 0.000 0.000 0.313 322 V C -0.388 175.752 176.094 0.077 0.000 1.162 322 V CA -1.214 61.125 62.300 0.065 0.000 1.048 322 V CB 1.787 33.647 31.823 0.063 0.000 1.092 322 V HN 0.581 nan 8.190 nan 0.000 0.447 323 K N 1.201 121.651 120.400 0.082 0.000 2.379 323 K HA 0.277 4.597 4.320 0.000 0.000 0.284 323 K C -0.611 176.091 176.600 0.170 0.000 1.044 323 K CA 0.095 56.436 56.287 0.090 0.000 0.974 323 K CB 0.942 33.476 32.500 0.056 0.000 0.962 323 K HN 0.799 nan 8.250 nan 0.000 0.474 324 Y N 1.325 121.617 120.300 -0.013 0.000 2.732 324 Y HA 0.077 4.627 4.550 0.000 0.000 0.208 324 Y C 1.715 177.606 175.900 -0.015 0.000 0.957 324 Y CA 0.377 58.470 58.100 -0.012 0.000 1.169 324 Y CB 0.306 38.757 38.460 -0.015 0.000 1.045 324 Y HN 0.706 nan 8.280 nan 0.000 0.467 325 G N -0.314 108.509 108.800 0.039 0.000 3.226 325 G HA2 -0.038 3.922 3.960 0.000 0.000 0.190 325 G HA3 -0.038 3.922 3.960 0.000 0.000 0.190 325 G C -0.416 174.484 174.900 -0.001 0.000 1.988 325 G CA -0.311 44.757 45.100 -0.053 0.000 0.859 325 G HN 0.338 nan 8.290 nan 0.000 0.631 326 N N 0.589 119.288 118.700 -0.002 0.000 2.758 326 N HA 0.393 5.133 4.740 0.000 0.000 0.293 326 N C -0.343 175.167 175.510 -0.000 0.000 1.273 326 N CA 0.026 53.072 53.050 -0.007 0.000 1.022 326 N CB 0.574 39.051 38.487 -0.017 0.000 1.334 326 N HN 0.434 nan 8.380 nan 0.000 0.519 327 S N -1.804 113.911 115.700 0.025 0.000 2.636 327 S HA 0.588 5.058 4.470 0.000 0.000 0.268 327 S C -1.057 173.563 174.600 0.034 0.000 1.159 327 S CA -0.734 57.474 58.200 0.013 0.000 0.815 327 S CB 0.400 63.623 63.200 0.037 0.000 1.130 327 S HN -0.011 nan 8.310 nan 0.000 0.471 328 V N -0.183 119.711 119.914 -0.032 0.000 3.096 328 V HA 0.949 5.069 4.120 0.000 0.000 0.319 328 V C -0.726 175.330 176.094 -0.064 0.000 1.103 328 V CA -0.660 61.622 62.300 -0.030 0.000 1.016 328 V CB 1.527 33.291 31.823 -0.100 0.000 1.090 328 V HN 1.256 nan 8.190 nan 0.000 0.449 329 K N 1.876 122.235 120.400 -0.069 0.000 2.550 329 K HA 0.737 5.057 4.320 0.000 0.000 0.252 329 K C -0.862 175.686 176.600 -0.086 0.000 0.943 329 K CA -0.241 55.946 56.287 -0.167 0.000 0.806 329 K CB 2.047 34.264 32.500 -0.473 0.000 1.289 329 K HN 1.379 nan 8.250 nan 0.000 0.435 330 A N 3.505 126.286 122.820 -0.065 0.000 2.404 330 A HA 0.260 4.580 4.320 0.000 0.000 0.273 330 A C 0.837 178.390 177.584 -0.051 0.000 1.144 330 A CA -0.467 51.556 52.037 -0.022 0.000 0.806 330 A CB 0.713 19.709 19.000 -0.007 0.000 1.080 330 A HN 0.557 nan 8.150 nan 0.000 0.509 331 V N 3.046 122.944 119.914 -0.027 0.000 2.488 331 V HA 0.117 4.237 4.120 0.000 0.000 0.246 331 V C 1.550 177.637 176.094 -0.012 0.000 1.046 331 V CA 1.979 64.265 62.300 -0.024 0.000 1.053 331 V CB -0.718 31.104 31.823 -0.002 0.000 0.679 331 V HN 1.009 nan 8.190 nan 0.000 0.458 332 G N -0.518 108.281 108.800 -0.003 0.000 2.949 332 G HA2 0.638 4.598 3.960 0.000 0.000 0.285 332 G HA3 0.638 4.598 3.960 0.000 0.000 0.285 332 G C -3.027 171.879 174.900 0.010 0.000 1.395 332 G CA -0.950 44.154 45.100 0.007 0.000 0.901 332 G HN 0.069 nan 8.290 nan 0.000 0.519 333 P HA 0.412 nan 4.420 nan 0.000 0.280 333 P C -0.367 176.961 177.300 0.046 0.000 1.272 333 P CA -0.418 62.711 63.100 0.048 0.000 0.819 333 P CB 1.728 33.478 31.700 0.085 0.000 1.122 334 V N 1.601 121.553 119.914 0.064 0.000 2.508 334 V HA 0.127 4.248 4.120 0.000 0.000 0.281 334 V C 0.670 176.818 176.094 0.090 0.000 1.041 334 V CA 0.602 62.913 62.300 0.018 0.000 1.016 334 V CB -0.343 31.412 31.823 -0.112 0.000 0.984 334 V HN 0.572 nan 8.190 nan 0.000 0.478 335 E N 3.477 123.661 120.200 -0.026 0.000 2.390 335 E HA 0.424 4.774 4.350 0.000 0.000 0.277 335 E C -1.571 174.959 176.600 -0.118 0.000 0.939 335 E CA -0.860 55.535 56.400 -0.009 0.000 0.769 335 E CB 2.056 31.790 29.700 0.057 0.000 1.251 335 E HN 0.407 nan 8.360 nan 0.000 0.450 336 F N 1.032 121.010 119.950 0.047 0.000 2.472 336 F HA 0.338 4.865 4.527 0.000 0.000 0.364 336 F C 1.558 177.382 175.800 0.040 0.000 1.090 336 F CA 1.487 59.510 58.000 0.039 0.000 1.188 336 F CB 1.037 40.052 39.000 0.024 0.000 1.105 336 F HN 0.841 nan 8.300 nan 0.000 0.536 337 G N 1.768 110.659 108.800 0.151 0.000 2.194 337 G HA2 -0.303 3.657 3.960 0.000 0.000 0.236 337 G HA3 -0.303 3.657 3.960 0.000 0.000 0.236 337 G C 1.261 176.209 174.900 0.079 0.000 0.987 337 G CA 0.282 45.454 45.100 0.121 0.000 0.635 337 G HN 0.986 nan 8.290 nan 0.000 0.520 338 A N 0.104 122.953 122.820 0.048 0.000 1.903 338 A HA 0.265 4.586 4.320 0.000 0.000 0.219 338 A C 1.922 179.530 177.584 0.040 0.000 1.191 338 A CA 2.693 54.749 52.037 0.033 0.000 0.638 338 A CB -0.550 18.453 19.000 0.005 0.000 0.823 338 A HN 1.762 nan 8.150 nan 0.000 0.451 339 S N -2.390 113.338 115.700 0.046 0.000 2.669 339 S HA 0.417 4.887 4.470 0.000 0.000 0.270 339 S C 0.414 175.076 174.600 0.103 0.000 1.225 339 S CA 0.250 58.489 58.200 0.065 0.000 0.991 339 S CB 1.518 64.758 63.200 0.067 0.000 0.987 339 S HN 0.464 nan 8.310 nan 0.000 0.552 340 D N -1.119 119.371 120.400 0.150 0.000 2.829 340 D HA 0.175 4.815 4.640 0.000 0.000 0.250 340 D C 1.218 177.683 176.300 0.275 0.000 1.304 340 D CA 0.217 54.345 54.000 0.213 0.000 1.197 340 D CB -0.255 40.705 40.800 0.267 0.000 1.501 340 D HN 0.591 nan 8.370 nan 0.000 0.424 341 H N 0.283 119.395 119.070 0.070 0.000 2.276 341 H HA 0.085 4.641 4.556 0.000 0.000 0.301 341 H C 1.845 177.227 175.328 0.091 0.000 1.073 341 H CA 1.346 57.442 56.048 0.081 0.000 1.311 341 H CB -0.677 29.134 29.762 0.081 0.000 1.379 341 H HN 0.122 nan 8.280 nan 0.000 0.494 342 L N 0.650 122.005 121.223 0.220 0.000 2.079 342 L HA -0.094 4.246 4.340 0.000 0.000 0.210 342 L C 2.290 179.245 176.870 0.142 0.000 1.081 342 L CA 1.748 56.669 54.840 0.135 0.000 0.752 342 L CB -0.978 41.120 42.059 0.066 0.000 0.896 342 L HN 0.279 nan 8.230 nan 0.000 0.433 343 A N -0.453 122.454 122.820 0.145 0.000 1.877 343 A HA -0.212 4.108 4.320 0.000 0.000 0.216 343 A C 2.410 180.088 177.584 0.157 0.000 1.186 343 A CA 1.742 53.866 52.037 0.145 0.000 0.620 343 A CB -0.530 18.547 19.000 0.129 0.000 0.822 343 A HN 0.481 nan 8.150 nan 0.000 0.443 344 R N -0.486 120.100 120.500 0.143 0.000 2.120 344 R HA -0.085 4.255 4.340 0.000 0.000 0.234 344 R C 2.439 178.835 176.300 0.159 0.000 1.123 344 R CA 1.093 57.268 56.100 0.125 0.000 0.975 344 R CB -0.464 29.884 30.300 0.079 0.000 0.866 344 R HN 0.535 nan 8.270 nan 0.000 0.446 345 A N 0.603 123.537 122.820 0.190 0.000 1.858 345 A HA -0.137 4.184 4.320 0.000 0.000 0.216 345 A C 2.271 180.066 177.584 0.352 0.000 1.190 345 A CA 1.510 53.702 52.037 0.258 0.000 0.617 345 A CB -0.798 18.363 19.000 0.268 0.000 0.827 345 A HN 0.207 nan 8.150 nan 0.000 0.443 346 V N -0.556 119.564 119.914 0.343 0.000 2.626 346 V HA -0.156 3.964 4.120 0.000 0.000 0.252 346 V C 2.331 178.630 176.094 0.341 0.000 1.067 346 V CA 1.877 64.419 62.300 0.403 0.000 1.081 346 V CB -0.470 31.549 31.823 0.325 0.000 0.686 346 V HN 0.449 nan 8.190 nan 0.000 0.468 347 L N -0.047 121.326 121.223 0.250 0.000 2.046 347 L HA -0.113 4.227 4.340 0.000 0.000 0.208 347 L C 2.621 179.598 176.870 0.178 0.000 1.077 347 L CA 2.695 57.649 54.840 0.191 0.000 0.747 347 L CB -1.340 40.804 42.059 0.142 0.000 0.896 347 L HN 0.352 nan 8.230 nan 0.000 0.432 348 T N -1.923 112.749 114.554 0.198 0.000 2.777 348 T HA -0.177 4.173 4.350 0.000 0.000 0.266 348 T C 0.788 175.647 174.700 0.265 0.000 1.040 348 T CA 0.602 62.812 62.100 0.183 0.000 1.141 348 T CB -0.354 68.621 68.868 0.179 0.000 0.868 348 T HN 0.156 nan 8.240 nan 0.000 0.444 352 F N -0.083 119.654 119.950 -0.355 0.000 2.582 352 F HA 0.284 4.811 4.527 0.000 0.000 0.290 352 F C 0.303 175.440 175.800 -1.105 0.000 1.115 352 F CA 0.496 58.049 58.000 -0.746 0.000 1.445 352 F CB 0.522 38.980 39.000 -0.903 0.000 1.126 352 F HN -0.099 nan 8.300 nan 0.000 0.574 353 Y N -0.991 119.267 120.300 -0.069 0.000 2.513 353 Y HA 0.326 4.877 4.550 0.000 0.000 0.341 353 Y C -2.100 173.916 175.900 0.193 0.000 1.075 353 Y CA -2.499 55.599 58.100 -0.003 0.000 1.190 353 Y CB 0.153 38.472 38.460 -0.234 0.000 1.111 353 Y HN -0.151 nan 8.280 nan 0.000 0.644 354 P HA -0.230 nan 4.420 nan 0.000 0.218 354 P C 1.058 178.510 177.300 0.253 0.000 1.147 354 P CA 1.690 64.899 63.100 0.183 0.000 0.827 354 P CB 0.449 32.202 31.700 0.088 0.000 0.778 355 E N -2.574 117.823 120.200 0.329 0.000 2.478 355 E HA -0.015 4.336 4.350 0.000 0.000 0.194 355 E C -0.006 176.690 176.600 0.161 0.000 1.045 355 E CA 0.355 56.892 56.400 0.229 0.000 0.868 355 E CB -0.316 29.484 29.700 0.166 0.000 0.885 355 E HN 0.428 nan 8.360 nan 0.000 0.505 356 Y N 1.083 121.553 120.300 0.282 0.000 2.691 356 Y HA 0.220 4.770 4.550 0.000 0.000 0.338 356 Y C 1.240 177.337 175.900 0.328 0.000 1.148 356 Y CA -0.202 58.084 58.100 0.311 0.000 1.430 356 Y CB 0.266 38.986 38.460 0.433 0.000 1.303 356 Y HN -0.142 nan 8.280 nan 0.000 0.499 357 R N -0.020 120.679 120.500 0.332 0.000 2.362 357 R HA 0.170 4.510 4.340 0.000 0.000 0.227 357 R C 0.374 176.914 176.300 0.400 0.000 0.905 357 R CA -0.016 56.311 56.100 0.379 0.000 1.067 357 R CB 0.687 31.223 30.300 0.393 0.000 1.078 357 R HN 0.262 nan 8.270 nan 0.000 0.516 358 S N 0.178 116.030 115.700 0.253 0.000 2.513 358 S HA 0.805 5.275 4.470 0.000 0.000 0.299 358 S C -1.209 173.461 174.600 0.116 0.000 1.087 358 S CA -0.495 57.791 58.200 0.143 0.000 1.012 358 S CB 1.685 64.799 63.200 -0.143 0.000 1.044 358 S HN 0.277 nan 8.310 nan 0.000 0.485 359 A N 3.525 126.378 122.820 0.055 0.000 2.610 359 A HA 0.847 5.167 4.320 0.000 0.000 0.291 359 A C -1.631 175.788 177.584 -0.275 0.000 1.086 359 A CA -0.618 51.276 52.037 -0.237 0.000 0.677 359 A CB 1.047 19.784 19.000 -0.439 0.000 1.278 359 A HN 0.904 nan 8.150 nan 0.000 0.414 360 I N 0.494 120.758 120.570 -0.511 0.000 2.827 360 I HA 0.459 4.629 4.170 0.000 0.000 0.298 360 I C -1.551 174.304 176.117 -0.437 0.000 1.235 360 I CA -0.792 60.179 61.300 -0.548 0.000 1.021 360 I CB 2.448 39.875 38.000 -0.954 0.000 1.259 360 I HN 0.954 nan 8.210 nan 0.000 0.427 361 N N 7.416 125.929 118.700 -0.312 0.000 2.372 361 N HA 0.668 5.408 4.740 0.000 0.000 0.285 361 N C -1.196 174.212 175.510 -0.169 0.000 1.008 361 N CA -0.698 52.234 53.050 -0.197 0.000 0.880 361 N CB 1.693 40.124 38.487 -0.094 0.000 1.239 361 N HN 0.552 nan 8.380 nan 0.000 0.484 362 I N -2.417 118.075 120.570 -0.131 0.000 3.002 362 I HA 0.560 4.730 4.170 0.000 0.000 0.310 362 I C 0.150 176.248 176.117 -0.031 0.000 1.087 362 I CA -1.511 59.739 61.300 -0.084 0.000 1.017 362 I CB 1.868 39.810 38.000 -0.097 0.000 1.226 362 I HN 0.495 nan 8.210 nan 0.000 0.443 363 R N 2.028 122.520 120.500 -0.012 0.000 2.638 363 R HA 0.016 4.356 4.340 0.000 0.000 0.268 363 R C -1.571 174.729 176.300 0.000 0.000 1.006 363 R CA 0.216 56.317 56.100 0.002 0.000 1.088 363 R CB 0.327 30.621 30.300 -0.009 0.000 0.950 363 R HN 0.740 nan 8.270 nan 0.000 0.419 364 Y N 2.607 122.855 120.300 -0.087 0.000 2.419 364 Y HA 0.402 4.952 4.550 0.000 0.000 0.328 364 Y C -0.848 174.995 175.900 -0.096 0.000 1.162 364 Y CA 0.123 58.156 58.100 -0.112 0.000 1.174 364 Y CB 1.436 39.816 38.460 -0.132 0.000 1.228 364 Y HN 0.784 nan 8.280 nan 0.000 0.473 365 S N 3.985 118.843 115.700 -1.403 0.000 2.608 365 S HA 0.312 4.782 4.470 0.000 0.000 0.285 365 S C -0.222 173.815 174.600 -0.938 0.000 1.108 365 S CA -1.061 56.586 58.200 -0.921 0.000 0.858 365 S CB 1.170 64.137 63.200 -0.389 0.000 1.077 365 S HN 0.864 nan 8.310 nan 0.000 0.450 366 R N 1.291 121.464 120.500 -0.545 0.000 2.096 366 R HA -0.172 4.168 4.340 0.000 0.000 0.240 366 R C 2.152 178.285 176.300 -0.279 0.000 1.139 366 R CA 2.088 57.991 56.100 -0.328 0.000 0.952 366 R CB -0.476 29.732 30.300 -0.155 0.000 0.854 366 R HN 0.893 nan 8.270 nan 0.000 0.436 367 E N 1.006 121.063 120.200 -0.238 0.000 2.051 367 E HA -0.202 4.148 4.350 0.000 0.000 0.192 367 E C 1.970 178.456 176.600 -0.191 0.000 0.991 367 E CA 1.264 57.558 56.400 -0.175 0.000 0.799 367 E CB -0.035 29.583 29.700 -0.138 0.000 0.748 367 E HN 0.319 nan 8.360 nan 0.000 0.449 368 I N 0.421 120.840 120.570 -0.251 0.000 2.202 368 I HA -0.229 3.941 4.170 0.000 0.000 0.242 368 I C 2.583 178.568 176.117 -0.221 0.000 1.091 368 I CA 0.572 61.740 61.300 -0.220 0.000 1.368 368 I CB -0.212 37.644 38.000 -0.239 0.000 1.058 368 I HN 0.251 nan 8.210 nan 0.000 0.410 369 I N 1.253 121.626 120.570 -0.328 0.000 2.286 369 I HA -0.282 3.888 4.170 0.000 0.000 0.248 369 I C 2.360 178.366 176.117 -0.186 0.000 1.115 369 I CA 1.696 62.830 61.300 -0.276 0.000 1.392 369 I CB -0.346 37.444 38.000 -0.351 0.000 1.065 369 I HN 0.166 nan 8.210 nan 0.000 0.418 370 E N 0.948 121.049 120.200 -0.166 0.000 2.072 370 E HA -0.224 4.126 4.350 0.000 0.000 0.191 370 E C 2.016 178.572 176.600 -0.073 0.000 0.985 370 E CA 1.670 58.008 56.400 -0.104 0.000 0.801 370 E CB -0.304 29.340 29.700 -0.094 0.000 0.750 370 E HN 0.601 nan 8.360 nan 0.000 0.452 371 E N -0.038 120.113 120.200 -0.081 0.000 2.058 371 E HA -0.187 4.163 4.350 0.000 0.000 0.194 371 E C 2.005 178.587 176.600 -0.031 0.000 0.997 371 E CA 1.334 57.703 56.400 -0.053 0.000 0.801 371 E CB -0.184 29.480 29.700 -0.061 0.000 0.746 371 E HN 0.302 nan 8.360 nan 0.000 0.450 372 I N 1.175 121.718 120.570 -0.044 0.000 2.264 372 I HA -0.259 3.911 4.170 0.000 0.000 0.248 372 I C 2.286 178.416 176.117 0.021 0.000 1.111 372 I CA 1.075 62.368 61.300 -0.012 0.000 1.382 372 I CB -0.984 36.997 38.000 -0.031 0.000 1.060 372 I HN 0.163 nan 8.210 nan 0.000 0.418 373 I N 0.977 121.546 120.570 -0.000 0.000 2.090 373 I HA -0.249 3.921 4.170 0.000 0.000 0.236 373 I C 2.490 178.626 176.117 0.032 0.000 1.064 373 I CA 1.321 62.635 61.300 0.025 0.000 1.324 373 I CB -1.410 36.592 38.000 0.003 0.000 1.044 373 I HN 0.297 nan 8.210 nan 0.000 0.399 374 E N 1.017 121.225 120.200 0.012 0.000 2.045 374 E HA -0.268 4.082 4.350 0.000 0.000 0.212 374 E C 2.278 178.895 176.600 0.029 0.000 1.039 374 E CA 1.878 58.286 56.400 0.013 0.000 0.860 374 E CB -0.335 29.365 29.700 -0.001 0.000 0.776 374 E HN 0.417 nan 8.360 nan 0.000 0.467 375 I N 1.041 121.635 120.570 0.040 0.000 2.185 375 I HA -0.349 3.821 4.170 0.000 0.000 0.246 375 I C 2.582 178.769 176.117 0.116 0.000 1.088 375 I CA 1.095 62.438 61.300 0.072 0.000 1.347 375 I CB -0.474 37.578 38.000 0.088 0.000 1.041 375 I HN 0.161 nan 8.210 nan 0.000 0.415 376 A N 0.455 123.355 122.820 0.133 0.000 1.865 376 A HA -0.327 3.993 4.320 0.000 0.000 0.217 376 A C 2.499 180.139 177.584 0.092 0.000 1.191 376 A CA 2.780 54.928 52.037 0.185 0.000 0.623 376 A CB -1.237 17.857 19.000 0.157 0.000 0.826 376 A HN 0.482 nan 8.150 nan 0.000 0.444 377 Q N -0.234 119.599 119.800 0.054 0.000 2.020 377 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 377 Q C 1.748 177.741 176.000 -0.011 0.000 0.982 377 Q CA 1.879 57.694 55.803 0.020 0.000 0.838 377 Q CB -1.066 27.683 28.738 0.019 0.000 0.899 377 Q HN 0.875 nan 8.270 nan 0.000 0.423 378 E N -0.362 119.834 120.200 -0.006 0.000 2.472 378 E HA -0.056 4.294 4.350 0.000 0.000 0.200 378 E C 1.121 177.684 176.600 -0.061 0.000 1.046 378 E CA 0.484 56.870 56.400 -0.023 0.000 0.871 378 E CB 0.203 29.899 29.700 -0.006 0.000 0.806 378 E HN 0.333 nan 8.360 nan 0.000 0.533 379 R N -0.764 119.672 120.500 -0.107 0.000 2.549 379 R HA 0.113 4.453 4.340 0.000 0.000 0.399 379 R C 0.402 176.390 176.300 -0.520 0.000 0.964 379 R CA 0.449 56.379 56.100 -0.283 0.000 1.173 379 R CB 1.214 31.358 30.300 -0.260 0.000 1.535 379 R HN 0.173 nan 8.270 nan 0.000 0.551 380 G N 1.983 110.619 108.800 -0.274 0.000 2.338 380 G HA2 -0.300 3.660 3.960 0.000 0.000 0.296 380 G HA3 -0.300 3.660 3.960 0.000 0.000 0.296 380 G C -0.145 174.611 174.900 -0.239 0.000 1.040 380 G CA 0.405 45.370 45.100 -0.225 0.000 1.004 380 G HN 0.285 nan 8.290 nan 0.000 0.509 381 F N -0.883 119.081 119.950 0.022 0.000 2.507 381 F HA 0.675 5.202 4.527 0.000 0.000 0.327 381 F C 0.553 176.369 175.800 0.027 0.000 1.068 381 F CA -1.374 56.642 58.000 0.026 0.000 0.965 381 F CB 1.846 40.866 39.000 0.033 0.000 1.192 381 F HN -0.144 nan 8.300 nan 0.000 0.476 382 K N 1.676 122.229 120.400 0.255 0.000 2.164 382 K HA 0.619 4.939 4.320 0.000 0.000 0.258 382 K C -1.270 175.408 176.600 0.129 0.000 0.951 382 K CA -0.654 55.717 56.287 0.140 0.000 0.844 382 K CB 1.808 34.351 32.500 0.071 0.000 1.099 382 K HN 0.387 nan 8.250 nan 0.000 0.435 383 V N -1.128 118.871 119.914 0.142 0.000 2.656 383 V HA 0.856 4.976 4.120 0.000 0.000 0.307 383 V C -0.362 175.859 176.094 0.213 0.000 1.051 383 V CA -0.450 61.963 62.300 0.188 0.000 0.893 383 V CB 1.849 33.806 31.823 0.222 0.000 0.999 383 V HN 0.616 nan 8.190 nan 0.000 0.426 384 S N 3.144 118.972 115.700 0.214 0.000 2.811 384 S HA 1.027 5.497 4.470 0.000 0.000 0.311 384 S C -1.026 173.655 174.600 0.135 0.000 1.152 384 S CA -0.162 58.115 58.200 0.129 0.000 0.864 384 S CB 1.847 65.016 63.200 -0.053 0.000 1.226 384 S HN 1.784 nan 8.310 nan 0.000 0.541 385 F N -0.601 119.226 119.950 -0.206 0.000 2.877 385 F HA 0.804 5.331 4.527 0.000 0.000 0.319 385 F C -1.621 174.060 175.800 -0.199 0.000 1.174 385 F CA -1.318 56.404 58.000 -0.464 0.000 0.903 385 F CB 0.682 38.975 39.000 -1.178 0.000 1.357 385 F HN 0.729 nan 8.300 nan 0.000 0.472 386 Y N -0.927 119.319 120.300 -0.091 0.000 2.625 386 Y HA 0.760 5.310 4.550 0.000 0.000 0.338 386 Y C -2.311 173.700 175.900 0.185 0.000 1.123 386 Y CA -1.388 56.647 58.100 -0.107 0.000 1.046 386 Y CB 1.686 40.001 38.460 -0.242 0.000 1.299 386 Y HN 0.756 nan 8.280 nan 0.000 0.464 387 D N 1.045 121.742 120.400 0.496 0.000 2.686 387 D HA 0.324 4.964 4.640 0.000 0.000 0.249 387 D C 0.068 176.664 176.300 0.493 0.000 1.260 387 D CA -0.582 53.650 54.000 0.387 0.000 0.910 387 D CB 1.677 42.652 40.800 0.292 0.000 1.323 387 D HN 0.793 nan 8.370 nan 0.000 0.561 388 R N 1.925 122.637 120.500 0.353 0.000 2.303 388 R HA -0.027 4.313 4.340 0.000 0.000 0.225 388 R C 1.648 177.966 176.300 0.030 0.000 1.114 388 R CA 0.747 56.943 56.100 0.160 0.000 1.007 388 R CB 0.358 30.720 30.300 0.103 0.000 0.861 388 R HN 0.290 nan 8.270 nan 0.000 0.471 389 R N 0.694 121.249 120.500 0.091 0.000 2.119 389 R HA -0.055 4.285 4.340 0.000 0.000 0.222 389 R C 1.115 177.444 176.300 0.049 0.000 1.088 389 R CA 0.912 57.042 56.100 0.049 0.000 0.984 389 R CB 0.172 30.511 30.300 0.065 0.000 0.884 389 R HN 0.318 nan 8.270 nan 0.000 0.447 390 E N 0.571 120.851 120.200 0.134 0.000 2.476 390 E HA -0.023 4.327 4.350 0.000 0.000 0.191 390 E C -0.310 176.350 176.600 0.101 0.000 1.064 390 E CA -0.081 56.416 56.400 0.161 0.000 0.866 390 E CB 0.320 30.175 29.700 0.259 0.000 0.952 390 E HN 0.229 nan 8.360 nan 0.000 0.492 391 E N 2.999 123.076 120.200 -0.206 0.000 2.223 391 E HA 0.089 4.439 4.350 0.000 0.000 0.282 391 E C -2.192 174.152 176.600 -0.427 0.000 1.046 391 E CA -2.634 53.299 56.400 -0.777 0.000 0.857 391 E CB 0.668 29.670 29.700 -1.164 0.000 1.055 391 E HN -0.103 nan 8.360 nan 0.000 0.409 392 P HA -0.056 nan 4.420 nan 0.000 0.266 392 P C 0.160 177.331 177.300 -0.216 0.000 1.195 392 P CA 0.129 63.113 63.100 -0.194 0.000 0.768 392 P CB 1.116 32.742 31.700 -0.123 0.000 0.838 393 E N 3.265 123.382 120.200 -0.138 0.000 2.130 393 E HA -0.251 4.099 4.350 0.000 0.000 0.196 393 E C 2.293 178.825 176.600 -0.114 0.000 0.998 393 E CA 2.415 58.745 56.400 -0.117 0.000 0.806 393 E CB -0.833 28.822 29.700 -0.074 0.000 0.738 393 E HN 0.603 nan 8.360 nan 0.000 0.459 394 E N 0.588 120.729 120.200 -0.099 0.000 2.070 394 E HA -0.202 4.148 4.350 0.000 0.000 0.197 394 E C 2.133 178.672 176.600 -0.101 0.000 1.004 394 E CA 1.858 58.209 56.400 -0.081 0.000 0.805 394 E CB -0.997 28.667 29.700 -0.060 0.000 0.744 394 E HN 0.479 nan 8.360 nan 0.000 0.451 395 I N 0.083 120.561 120.570 -0.154 0.000 2.394 395 I HA -0.200 3.970 4.170 0.000 0.000 0.251 395 I C 2.573 178.580 176.117 -0.182 0.000 1.136 395 I CA 1.453 62.645 61.300 -0.180 0.000 1.425 395 I CB -0.158 37.657 38.000 -0.309 0.000 1.079 395 I HN 0.202 nan 8.210 nan 0.000 0.425 396 K N 1.053 121.331 120.400 -0.203 0.000 2.283 396 K HA -0.060 4.260 4.320 0.000 0.000 0.202 396 K C 2.165 178.706 176.600 -0.098 0.000 1.048 396 K CA 1.150 57.341 56.287 -0.160 0.000 0.948 396 K CB -0.115 32.292 32.500 -0.155 0.000 0.742 396 K HN 0.305 nan 8.250 nan 0.000 0.458 397 A N 1.729 124.498 122.820 -0.085 0.000 1.968 397 A HA -0.057 4.263 4.320 0.000 0.000 0.217 397 A C 1.438 178.995 177.584 -0.045 0.000 1.169 397 A CA 1.195 53.198 52.037 -0.056 0.000 0.638 397 A CB -0.365 18.606 19.000 -0.050 0.000 0.812 397 A HN 0.265 nan 8.150 nan 0.000 0.446 398 K N 1.118 121.488 120.400 -0.050 0.000 2.273 398 K HA 0.548 4.868 4.320 0.000 0.000 0.287 398 K C 0.063 176.643 176.600 -0.034 0.000 1.089 398 K CA 0.354 56.620 56.287 -0.035 0.000 0.909 398 K CB -1.184 31.298 32.500 -0.031 0.000 1.123 398 K HN 0.922 nan 8.250 nan 0.000 0.473 399 E N 0.684 120.869 120.200 -0.026 0.000 2.568 399 E HA 0.371 4.721 4.350 0.000 0.000 0.262 399 E C 1.383 177.965 176.600 -0.030 0.000 0.961 399 E CA 0.372 56.758 56.400 -0.025 0.000 0.945 399 E CB -0.562 29.130 29.700 -0.013 0.000 0.924 399 E HN 2.240 nan 8.360 nan 0.000 0.467 400 G N 0.631 109.403 108.800 -0.047 0.000 2.258 400 G HA2 0.027 3.987 3.960 0.000 0.000 0.274 400 G HA3 0.027 3.987 3.960 0.000 0.000 0.274 400 G C 0.927 175.807 174.900 -0.034 0.000 1.021 400 G CA 1.192 46.255 45.100 -0.062 0.000 0.798 400 G HN 1.951 nan 8.290 nan 0.000 0.507 401 A N -1.643 121.161 122.820 -0.026 0.000 2.343 401 A HA 0.543 4.863 4.320 0.000 0.000 0.223 401 A C 2.080 179.677 177.584 0.022 0.000 1.214 401 A CA 1.758 53.795 52.037 -0.000 0.000 0.900 401 A CB 0.113 19.106 19.000 -0.011 0.000 0.942 401 A HN 0.444 nan 8.150 nan 0.000 0.507 402 T N 0.504 115.052 114.554 -0.010 0.000 2.809 402 T HA -0.002 4.348 4.350 0.000 0.000 0.260 402 T C 1.803 176.526 174.700 0.038 0.000 1.039 402 T CA 1.310 63.415 62.100 0.009 0.000 1.141 402 T CB -0.305 68.540 68.868 -0.038 0.000 0.869 402 T HN 0.396 nan 8.240 nan 0.000 0.437 403 I N 1.493 122.060 120.570 -0.004 0.000 2.127 403 I HA -0.141 4.029 4.170 0.000 0.000 0.241 403 I C -0.736 175.374 176.117 -0.011 0.000 1.075 403 I CA 1.474 62.769 61.300 -0.009 0.000 1.334 403 I CB -1.363 36.644 38.000 0.012 0.000 1.040 403 I HN 0.187 nan 8.210 nan 0.000 0.405 404 P HA -0.218 nan 4.420 nan 0.000 0.215 404 P C 1.332 178.641 177.300 0.015 0.000 1.157 404 P CA 1.462 64.590 63.100 0.047 0.000 0.868 404 P CB -0.154 31.583 31.700 0.062 0.000 0.788 405 W N 0.817 122.031 121.300 -0.144 0.000 2.317 405 W HA -0.174 4.487 4.660 0.000 0.000 0.318 405 W C 2.395 178.720 176.519 -0.323 0.000 1.227 405 W CA 2.669 59.904 57.345 -0.183 0.000 1.269 405 W CB -1.327 28.029 29.460 -0.174 0.000 1.155 405 W HN -0.131 nan 8.180 nan 0.000 0.484 406 G N 1.048 109.562 108.800 -0.477 0.000 2.514 406 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 406 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 406 G C 1.369 175.807 174.900 -0.770 0.000 1.198 406 G CA 1.898 46.183 45.100 -1.358 0.000 0.780 406 G HN 0.237 nan 8.290 nan 0.000 0.565 407 I N 1.364 121.723 120.570 -0.351 0.000 2.151 407 I HA -0.164 4.006 4.170 0.000 0.000 0.243 407 I C 2.643 178.607 176.117 -0.254 0.000 1.080 407 I CA 1.362 62.598 61.300 -0.106 0.000 1.339 407 I CB -1.439 36.617 38.000 0.092 0.000 1.039 407 I HN 0.386 nan 8.210 nan 0.000 0.409 408 E N 0.409 120.436 120.200 -0.288 0.000 2.051 408 E HA -0.184 4.166 4.350 0.000 0.000 0.192 408 E C 2.135 178.420 176.600 -0.526 0.000 0.991 408 E CA 1.962 58.141 56.400 -0.368 0.000 0.799 408 E CB -0.250 29.345 29.700 -0.175 0.000 0.748 408 E HN 0.469 nan 8.360 nan 0.000 0.449 409 T N 1.154 115.297 114.554 -0.685 0.000 2.652 409 T HA -0.215 4.135 4.350 0.000 0.000 0.267 409 T C 2.047 176.436 174.700 -0.519 0.000 1.039 409 T CA 1.517 63.182 62.100 -0.726 0.000 1.153 409 T CB -0.334 67.810 68.868 -1.206 0.000 0.863 409 T HN 0.283 nan 8.240 nan 0.000 0.428 410 A N 0.886 123.450 122.820 -0.427 0.000 1.902 410 A HA -0.026 4.294 4.320 0.000 0.000 0.217 410 A C 2.304 179.699 177.584 -0.316 0.000 1.181 410 A CA 1.278 53.124 52.037 -0.320 0.000 0.623 410 A CB -0.783 18.151 19.000 -0.110 0.000 0.818 410 A HN 0.553 nan 8.150 nan 0.000 0.443 411 I N -0.819 119.526 120.570 -0.375 0.000 2.315 411 I HA -0.223 3.947 4.170 0.000 0.000 0.248 411 I C 2.251 178.123 176.117 -0.408 0.000 1.117 411 I CA 1.400 62.445 61.300 -0.425 0.000 1.404 411 I CB -0.199 37.368 38.000 -0.722 0.000 1.071 411 I HN 0.272 nan 8.210 nan 0.000 0.419 412 K N 0.296 120.433 120.400 -0.439 0.000 2.366 412 K HA -0.069 4.251 4.320 0.000 0.000 0.198 412 K C 2.117 178.569 176.600 -0.247 0.000 1.044 412 K CA 0.290 56.382 56.287 -0.325 0.000 0.973 412 K CB -0.072 32.246 32.500 -0.303 0.000 0.767 412 K HN 0.183 nan 8.250 nan 0.000 0.475 413 R N 1.631 121.962 120.500 -0.282 0.000 2.193 413 R HA -0.065 4.275 4.340 0.000 0.000 0.229 413 R C 0.660 176.855 176.300 -0.176 0.000 1.110 413 R CA 0.932 56.879 56.100 -0.254 0.000 0.988 413 R CB -0.122 29.950 30.300 -0.380 0.000 0.871 413 R HN 0.246 nan 8.270 nan 0.000 0.458 414 I N -6.168 114.306 120.570 -0.159 0.000 2.969 414 I HA 0.457 4.627 4.170 0.000 0.000 0.307 414 I C 0.406 176.472 176.117 -0.085 0.000 1.149 414 I CA -0.771 60.470 61.300 -0.099 0.000 1.008 414 I CB 2.036 39.992 38.000 -0.073 0.000 1.232 414 I HN -0.285 nan 8.210 nan 0.000 0.435 415 K N 2.391 122.760 120.400 -0.051 0.000 2.296 415 K HA 0.169 4.489 4.320 0.000 0.000 0.200 415 K C 0.610 177.202 176.600 -0.013 0.000 1.048 415 K CA 0.985 57.252 56.287 -0.033 0.000 0.966 415 K CB -0.604 31.884 32.500 -0.020 0.000 0.754 415 K HN 0.803 nan 8.250 nan 0.000 0.466 416 E N -0.482 119.705 120.200 -0.022 0.000 2.292 416 E HA 0.348 4.698 4.350 0.000 0.000 0.258 416 E C -0.317 176.236 176.600 -0.079 0.000 1.115 416 E CA -0.813 55.572 56.400 -0.024 0.000 0.929 416 E CB 0.894 30.582 29.700 -0.020 0.000 1.161 416 E HN 0.374 nan 8.360 nan 0.000 0.453 417 R N 2.109 122.493 120.500 -0.193 0.000 2.298 417 R HA 0.236 4.576 4.340 0.000 0.000 0.310 417 R C -2.159 173.928 176.300 -0.356 0.000 1.068 417 R CA -1.596 54.152 56.100 -0.587 0.000 0.957 417 R CB 0.402 30.060 30.300 -1.070 0.000 1.003 417 R HN 0.289 nan 8.270 nan 0.000 0.454 418 P HA 0.112 nan 4.420 nan 0.000 0.291 418 P C -0.731 176.558 177.300 -0.019 0.000 1.340 418 P CA -0.330 62.719 63.100 -0.086 0.000 0.799 418 P CB 1.373 33.051 31.700 -0.037 0.000 0.917 419 D N 2.103 122.506 120.400 0.004 0.000 2.144 419 D HA -0.057 4.583 4.640 0.000 0.000 0.200 419 D C 0.566 176.952 176.300 0.144 0.000 0.978 419 D CA 1.446 55.459 54.000 0.022 0.000 0.833 419 D CB 0.343 41.070 40.800 -0.121 0.000 0.961 419 D HN 0.306 nan 8.370 nan 0.000 0.470 420 I N 0.870 121.524 120.570 0.141 0.000 2.433 420 I HA 0.278 4.448 4.170 0.000 0.000 0.292 420 I C -0.209 176.072 176.117 0.273 0.000 1.001 420 I CA -0.527 60.886 61.300 0.187 0.000 1.119 420 I CB 2.114 40.192 38.000 0.130 0.000 1.289 420 I HN -0.195 nan 8.210 nan 0.000 0.438 421 I N 7.192 127.966 120.570 0.340 0.000 2.499 421 I HA 0.384 4.554 4.170 0.000 0.000 0.288 421 I C -0.999 175.311 176.117 0.321 0.000 1.048 421 I CA -0.797 60.704 61.300 0.335 0.000 1.062 421 I CB 1.595 39.849 38.000 0.423 0.000 1.238 421 I HN 0.578 nan 8.210 nan 0.000 0.426 422 Y N 4.674 125.072 120.300 0.163 0.000 2.773 422 Y HA 0.865 5.415 4.550 0.000 0.000 0.323 422 Y C -0.959 174.891 175.900 -0.084 0.000 1.183 422 Y CA -1.011 57.099 58.100 0.017 0.000 1.144 422 Y CB 1.351 39.812 38.460 0.001 0.000 1.340 422 Y HN 0.650 nan 8.280 nan 0.000 0.531 423 H N -0.978 117.964 119.070 -0.212 0.000 3.121 423 H HA 0.539 5.095 4.556 0.000 0.000 0.337 423 H C -2.051 173.084 175.328 -0.322 0.000 1.198 423 H CA -1.123 54.632 56.048 -0.488 0.000 1.274 423 H CB 0.404 29.576 29.762 -0.982 0.000 1.954 423 H HN 0.866 nan 8.280 nan 0.000 0.531 424 L N 1.530 122.632 121.223 -0.201 0.000 2.543 424 L HA 0.552 4.892 4.340 0.000 0.000 0.231 424 L C 1.416 178.252 176.870 -0.056 0.000 1.194 424 L CA -0.421 54.249 54.840 -0.283 0.000 0.823 424 L CB 0.383 42.340 42.059 -0.171 0.000 1.374 424 L HN 0.940 nan 8.230 nan 0.000 0.507 425 G N -0.714 108.055 108.800 -0.052 0.000 2.569 425 G HA2 0.323 4.283 3.960 0.000 0.000 0.249 425 G HA3 0.323 4.283 3.960 0.000 0.000 0.249 425 G C -0.947 173.991 174.900 0.064 0.000 1.216 425 G CA -0.348 44.776 45.100 0.039 0.000 0.845 425 G HN 0.607 nan 8.290 nan 0.000 0.568 426 D N -0.676 119.772 120.400 0.080 0.000 2.531 426 D HA 0.234 4.874 4.640 0.000 0.000 0.244 426 D C -0.274 176.057 176.300 0.052 0.000 1.090 426 D CA -0.476 53.562 54.000 0.062 0.000 0.989 426 D CB 2.384 43.225 40.800 0.068 0.000 1.433 426 D HN 0.179 nan 8.370 nan 0.000 0.492 427 V N 1.204 121.140 119.914 0.037 0.000 2.539 427 V HA 0.224 4.344 4.120 0.000 0.000 0.300 427 V C 1.614 177.731 176.094 0.037 0.000 1.019 427 V CA 1.667 63.986 62.300 0.032 0.000 1.160 427 V CB 0.067 31.903 31.823 0.022 0.000 0.901 427 V HN 1.025 nan 8.190 nan 0.000 0.481 428 G N 4.573 113.397 108.800 0.040 0.000 2.245 428 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 428 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 428 G C 0.083 175.019 174.900 0.060 0.000 0.985 428 G CA 0.515 45.642 45.100 0.044 0.000 0.625 428 G HN 0.672 nan 8.290 nan 0.000 0.536 429 K N 1.364 121.807 120.400 0.072 0.000 2.345 429 K HA 0.568 4.888 4.320 0.000 0.000 0.255 429 K C 0.066 176.734 176.600 0.113 0.000 0.934 429 K CA -0.657 55.692 56.287 0.103 0.000 0.801 429 K CB 1.819 34.392 32.500 0.122 0.000 1.137 429 K HN 0.485 nan 8.250 nan 0.000 0.424 430 E N 3.514 123.783 120.200 0.115 0.000 2.345 430 E HA 0.238 4.588 4.350 0.000 0.000 0.259 430 E C -2.087 174.560 176.600 0.079 0.000 1.117 430 E CA -1.957 54.497 56.400 0.089 0.000 0.913 430 E CB 0.036 29.779 29.700 0.071 0.000 1.057 430 E HN 0.324 nan 8.360 nan 0.000 0.432 434 L N 6.463 127.681 121.223 -0.008 0.000 2.296 434 L HA 0.750 5.090 4.340 0.000 0.000 0.286 434 L C -0.134 176.549 176.870 -0.312 0.000 1.023 434 L CA -1.071 53.641 54.840 -0.213 0.000 0.812 434 L CB 1.761 43.702 42.059 -0.197 0.000 1.223 434 L HN 0.406 nan 8.230 nan 0.000 0.421 435 V N 0.262 119.889 119.914 -0.479 0.000 2.555 435 V HA 0.643 4.763 4.120 0.000 0.000 0.302 435 V C -0.708 175.036 176.094 -0.583 0.000 1.038 435 V CA -0.398 61.683 62.300 -0.366 0.000 0.887 435 V CB 1.659 33.323 31.823 -0.265 0.000 0.991 435 V HN 0.499 nan 8.190 nan 0.000 0.434 436 F N 2.917 122.735 119.950 -0.220 0.000 2.585 436 F HA 1.050 5.577 4.527 0.000 0.000 0.350 436 F C 0.953 176.716 175.800 -0.061 0.000 1.074 436 F CA -0.019 57.864 58.000 -0.196 0.000 1.032 436 F CB 2.058 40.806 39.000 -0.420 0.000 1.330 436 F HN 1.033 nan 8.300 nan 0.000 0.495 437 G N -0.224 108.737 108.800 0.268 0.000 2.466 437 G HA2 0.324 4.284 3.960 0.000 0.000 0.291 437 G HA3 0.324 4.284 3.960 0.000 0.000 0.291 437 G C -0.469 174.365 174.900 -0.111 0.000 1.460 437 G CA -0.932 44.228 45.100 0.100 0.000 0.791 437 G HN 0.466 nan 8.290 nan 0.000 0.505 438 R N -0.385 119.883 120.500 -0.388 0.000 2.092 438 R HA 0.023 4.363 4.340 0.000 0.000 0.231 438 R C 0.826 176.999 176.300 -0.211 0.000 1.119 438 R CA 1.945 57.792 56.100 -0.421 0.000 0.970 438 R CB -0.093 29.976 30.300 -0.386 0.000 0.864 438 R HN 0.714 nan 8.270 nan 0.000 0.440 439 N N -2.802 115.735 118.700 -0.270 0.000 2.853 439 N HA 0.199 4.939 4.740 0.000 0.000 0.258 439 N C -2.636 172.633 175.510 -0.401 0.000 1.444 439 N CA -1.725 51.003 53.050 -0.537 0.000 0.837 439 N CB 1.039 39.285 38.487 -0.401 0.000 1.489 439 N HN -0.418 nan 8.380 nan 0.000 0.529 440 P HA -0.173 nan 4.420 nan 0.000 0.216 440 P C 1.588 178.878 177.300 -0.018 0.000 1.150 440 P CA 2.912 65.884 63.100 -0.213 0.000 0.843 440 P CB 0.003 31.367 31.700 -0.559 0.000 0.787 441 R N 0.354 120.789 120.500 -0.108 0.000 2.083 441 R HA -0.205 4.135 4.340 0.000 0.000 0.237 441 R C 2.146 178.433 176.300 -0.021 0.000 1.137 441 R CA 2.038 58.112 56.100 -0.043 0.000 0.951 441 R CB -2.099 28.168 30.300 -0.055 0.000 0.851 441 R HN 0.211 nan 8.270 nan 0.000 0.434 442 E N 0.264 120.434 120.200 -0.050 0.000 2.038 442 E HA -0.108 4.242 4.350 0.000 0.000 0.195 442 E C 2.199 178.769 176.600 -0.049 0.000 1.000 442 E CA 1.571 57.948 56.400 -0.038 0.000 0.803 442 E CB -0.524 29.139 29.700 -0.063 0.000 0.750 442 E HN 0.327 nan 8.360 nan 0.000 0.448 443 V N 1.027 120.909 119.914 -0.054 0.000 2.233 443 V HA -0.272 3.848 4.120 0.000 0.000 0.247 443 V C 2.402 178.415 176.094 -0.134 0.000 1.050 443 V CA 1.953 64.184 62.300 -0.114 0.000 1.010 443 V CB -0.614 31.146 31.823 -0.105 0.000 0.637 443 V HN 0.307 nan 8.190 nan 0.000 0.444 444 L N -0.280 120.932 121.223 -0.019 0.000 2.079 444 L HA -0.258 4.082 4.340 0.000 0.000 0.210 444 L C 2.619 179.492 176.870 0.004 0.000 1.081 444 L CA 2.140 56.982 54.840 0.004 0.000 0.752 444 L CB -0.291 41.854 42.059 0.144 0.000 0.896 444 L HN 0.459 nan 8.230 nan 0.000 0.433 445 E N 0.039 120.243 120.200 0.006 0.000 2.097 445 E HA -0.289 4.061 4.350 0.000 0.000 0.196 445 E C 2.137 178.744 176.600 0.012 0.000 1.000 445 E CA 1.857 58.267 56.400 0.018 0.000 0.804 445 E CB 0.109 29.824 29.700 0.026 0.000 0.740 445 E HN 0.443 nan 8.360 nan 0.000 0.454 446 K N 0.020 120.398 120.400 -0.036 0.000 2.025 446 K HA -0.116 4.204 4.320 0.000 0.000 0.207 446 K C 2.125 178.700 176.600 -0.041 0.000 1.049 446 K CA 1.093 57.346 56.287 -0.056 0.000 0.933 446 K CB -0.154 32.240 32.500 -0.178 0.000 0.714 446 K HN 0.143 nan 8.250 nan 0.000 0.438 447 I N 2.301 122.830 120.570 -0.068 0.000 2.143 447 I HA -0.291 3.879 4.170 0.000 0.000 0.245 447 I C 1.140 177.267 176.117 0.017 0.000 1.068 447 I CA 1.584 62.865 61.300 -0.032 0.000 1.326 447 I CB -1.010 36.987 38.000 -0.005 0.000 1.028 447 I HN 0.235 nan 8.210 nan 0.000 0.412 451 I N 0.000 120.570 120.570 -0.001 0.000 2.984 451 I HA 0.000 4.170 4.170 0.000 0.000 0.288 451 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 451 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 451 I HN 0.000 nan 8.210 nan 0.000 0.494