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 1k9i_1_E DATA FIRST_RESID 255 DATA SEQUENCE PcPWEWTFFQ GNcYFMSNSQ RNWHDSITAc KEVGAQLVVI KSAEEQNFLQ DATA SEQUENCE LQSSRSNRFT WMGLSDLNQE GTWQWVDGSP LLPSFKQYWN RGEPNNVGEE DATA SEQUENCE DcAEFSGNGW NDDKcNLAKF WIcKKSAA 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 255 P HA 0.000 nan 4.420 nan 0.000 0.216 255 P C 0.000 177.315 177.300 0.025 0.000 1.155 255 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 255 P CB 0.000 31.560 31.700 -0.234 0.000 0.726 256 c N 1.659 120.290 118.600 0.053 0.000 2.707 256 c HA 0.720 5.288 4.570 -0.004 0.000 0.313 256 c C -2.289 171.812 174.090 0.020 0.000 1.209 256 c CA -0.974 55.409 56.329 0.090 0.000 1.635 256 c CB 1.630 44.298 42.510 0.263 0.000 2.206 256 c HN 0.225 nan 8.230 nan 0.000 0.485 257 P HA 0.036 nan 4.420 nan 0.000 0.271 257 P C -0.746 176.642 177.300 0.148 0.000 1.244 257 P CA -0.345 62.646 63.100 -0.181 0.000 0.793 257 P CB 0.350 31.615 31.700 -0.726 0.000 0.984 258 W N 2.519 123.860 121.300 0.067 0.000 2.443 258 W HA -0.035 4.623 4.660 -0.003 0.000 0.335 258 W C 0.906 177.643 176.519 0.363 0.000 1.382 258 W CA 1.134 58.584 57.345 0.176 0.000 1.305 258 W CB -0.400 29.136 29.460 0.125 0.000 1.283 258 W HN 0.531 nan 8.180 nan 0.000 0.567 259 E N 2.199 122.247 120.200 -0.253 0.000 4.071 259 E HA -0.274 4.073 4.350 -0.004 0.000 0.355 259 E C -0.020 176.659 176.600 0.131 0.000 0.653 259 E CA 1.520 57.750 56.400 -0.283 0.000 1.298 259 E CB -1.770 27.570 29.700 -0.601 0.000 1.712 259 E HN 0.570 nan 8.360 nan 0.000 0.416 260 W N 1.280 122.623 121.300 0.071 0.000 2.093 260 W HA 0.333 4.990 4.660 -0.004 0.000 0.352 260 W C 0.998 177.616 176.519 0.166 0.000 1.294 260 W CA 0.492 57.949 57.345 0.186 0.000 1.290 260 W CB 0.368 29.954 29.460 0.210 0.000 1.149 260 W HN -0.280 nan 8.180 nan 0.000 0.606 261 T N 2.802 117.619 114.554 0.438 0.000 2.797 261 T HA 0.330 4.678 4.350 -0.004 0.000 0.279 261 T C -1.187 173.825 174.700 0.520 0.000 0.991 261 T CA -0.510 61.833 62.100 0.404 0.000 0.979 261 T CB 0.522 69.589 68.868 0.332 0.000 0.943 261 T HN 0.118 nan 8.240 nan 0.000 0.444 262 F N 4.199 124.320 119.950 0.286 0.000 2.396 262 F HA 0.670 5.194 4.527 -0.005 0.000 0.343 262 F C -0.952 174.968 175.800 0.201 0.000 1.104 262 F CA -1.260 56.879 58.000 0.232 0.000 1.161 262 F CB 0.444 39.517 39.000 0.120 0.000 1.146 262 F HN 0.527 nan 8.300 nan 0.000 0.522 263 F N 5.846 125.284 119.950 -0.853 0.000 2.839 263 F HA 0.242 4.766 4.527 -0.005 0.000 0.344 263 F C -0.568 174.756 175.800 -0.794 0.000 1.242 263 F CA -0.671 56.814 58.000 -0.858 0.000 1.091 263 F CB 0.964 39.182 39.000 -1.304 0.000 1.374 263 F HN 0.645 nan 8.300 nan 0.000 0.553 264 Q N 4.816 123.784 119.800 -1.386 0.000 2.431 264 Q HA -0.218 4.120 4.340 -0.004 0.000 0.344 264 Q C 1.141 176.821 176.000 -0.533 0.000 1.384 264 Q CA 1.329 56.606 55.803 -0.875 0.000 0.984 264 Q CB -1.355 26.835 28.738 -0.914 0.000 1.204 264 Q HN 1.529 nan 8.270 nan 0.000 0.392 265 G N -0.729 107.709 108.800 -0.602 0.000 2.234 265 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.260 265 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.260 265 G C 0.031 174.849 174.900 -0.137 0.000 0.987 265 G CA 0.285 45.294 45.100 -0.152 0.000 0.625 265 G HN 0.467 nan 8.290 nan 0.000 0.532 266 N N -0.670 117.843 118.700 -0.312 0.000 2.328 266 N HA 0.607 5.345 4.740 -0.004 0.000 0.299 266 N C -0.750 174.653 175.510 -0.177 0.000 1.179 266 N CA 0.039 52.970 53.050 -0.197 0.000 0.793 266 N CB 1.879 40.215 38.487 -0.251 0.000 1.366 266 N HN 0.166 nan 8.380 nan 0.000 0.493 267 c N 1.588 120.122 118.600 -0.109 0.000 2.382 267 c HA 0.563 5.131 4.570 -0.004 0.000 0.327 267 c C -0.713 173.448 174.090 0.118 0.000 1.250 267 c CA -0.713 55.730 56.329 0.190 0.000 1.707 267 c CB -0.953 41.764 42.510 0.343 0.000 2.272 267 c HN 0.564 nan 8.230 nan 0.000 0.506 268 Y N 1.239 121.797 120.300 0.431 0.000 2.429 268 Y HA 0.601 5.149 4.550 -0.003 0.000 0.342 268 Y C -0.317 175.582 175.900 -0.001 0.000 1.004 268 Y CA -0.986 57.273 58.100 0.264 0.000 1.075 268 Y CB 1.099 39.696 38.460 0.228 0.000 1.214 268 Y HN 0.645 nan 8.280 nan 0.000 0.455 269 F N 4.083 123.780 119.950 -0.421 0.000 2.427 269 F HA 0.638 5.163 4.527 -0.003 0.000 0.348 269 F C -1.395 174.114 175.800 -0.485 0.000 1.125 269 F CA -1.422 56.036 58.000 -0.904 0.000 0.989 269 F CB 0.813 38.685 39.000 -1.879 0.000 1.165 269 F HN 0.387 nan 8.300 nan 0.000 0.442 270 M N 5.485 124.433 119.600 -1.086 0.000 2.084 270 M HA 0.283 4.761 4.480 -0.004 0.000 0.351 270 M C 0.191 175.639 176.300 -1.421 0.000 1.240 270 M CA -0.206 54.535 55.300 -0.932 0.000 1.083 270 M CB 1.160 33.383 32.600 -0.628 0.000 1.593 270 M HN 0.611 nan 8.290 nan 0.000 0.463 271 S N 2.013 116.952 115.700 -1.269 0.000 2.593 271 S HA 0.281 4.749 4.470 -0.004 0.000 0.269 271 S C 0.554 174.824 174.600 -0.551 0.000 1.334 271 S CA -0.453 57.046 58.200 -1.168 0.000 1.015 271 S CB 0.642 62.706 63.200 -1.893 0.000 0.912 271 S HN 0.738 nan 8.310 nan 0.000 0.541 272 N N 0.092 118.612 118.700 -0.299 0.000 2.250 272 N HA 0.160 4.898 4.740 -0.004 0.000 0.190 272 N C -0.151 175.462 175.510 0.171 0.000 1.116 272 N CA 0.255 53.302 53.050 -0.006 0.000 0.881 272 N CB 0.509 38.977 38.487 -0.031 0.000 1.006 272 N HN 0.757 nan 8.380 nan 0.000 0.491 273 S N -0.531 115.130 115.700 -0.065 0.000 2.651 273 S HA 0.438 4.906 4.470 -0.004 0.000 0.291 273 S C -0.487 173.985 174.600 -0.212 0.000 1.141 273 S CA -0.822 57.343 58.200 -0.059 0.000 1.027 273 S CB 1.758 65.035 63.200 0.128 0.000 1.043 273 S HN 0.033 nan 8.310 nan 0.000 0.530 274 Q N 0.985 120.655 119.800 -0.216 0.000 2.322 274 Q HA 0.588 4.926 4.340 -0.004 0.000 0.265 274 Q C -0.609 175.488 176.000 0.161 0.000 0.985 274 Q CA -0.523 55.158 55.803 -0.203 0.000 0.849 274 Q CB 1.878 30.313 28.738 -0.505 0.000 1.274 274 Q HN 0.614 nan 8.270 nan 0.000 0.449 275 R N 0.993 121.702 120.500 0.348 0.000 2.836 275 R HA 0.322 4.660 4.340 -0.004 0.000 0.269 275 R C -0.751 175.785 176.300 0.393 0.000 1.010 275 R CA -1.100 55.161 56.100 0.268 0.000 0.930 275 R CB 1.175 31.534 30.300 0.098 0.000 1.218 275 R HN 0.711 nan 8.270 nan 0.000 0.473 276 N N -0.533 118.347 118.700 0.301 0.000 2.399 276 N HA -0.063 4.674 4.740 -0.004 0.000 0.250 276 N C 0.535 176.202 175.510 0.263 0.000 1.272 276 N CA -0.487 52.816 53.050 0.422 0.000 0.928 276 N CB 0.468 39.120 38.487 0.276 0.000 1.158 276 N HN 0.633 nan 8.380 nan 0.000 0.463 277 W N 0.768 121.930 121.300 -0.230 0.000 2.289 277 W HA -0.308 4.350 4.660 -0.004 0.000 0.331 277 W C 1.956 178.175 176.519 -0.501 0.000 1.283 277 W CA 2.435 59.241 57.345 -0.899 0.000 1.252 277 W CB -0.907 27.869 29.460 -1.139 0.000 1.153 277 W HN 0.775 nan 8.180 nan 0.000 0.467 278 H N -0.707 118.292 119.070 -0.119 0.000 2.319 278 H HA -0.194 4.360 4.556 -0.004 0.000 0.297 278 H C 1.825 176.980 175.328 -0.289 0.000 1.097 278 H CA 2.333 58.251 56.048 -0.217 0.000 1.285 278 H CB -0.663 29.074 29.762 -0.041 0.000 1.368 278 H HN 0.058 nan 8.280 nan 0.000 0.495 279 D N -0.445 119.903 120.400 -0.087 0.000 2.218 279 D HA -0.095 4.542 4.640 -0.004 0.000 0.204 279 D C 2.118 178.178 176.300 -0.399 0.000 0.976 279 D CA 1.133 55.032 54.000 -0.169 0.000 0.853 279 D CB -0.250 40.499 40.800 -0.084 0.000 0.939 279 D HN 0.288 nan 8.370 nan 0.000 0.481 280 S N 0.125 115.510 115.700 -0.526 0.000 2.387 280 S HA -0.023 4.445 4.470 -0.004 0.000 0.226 280 S C 2.153 176.286 174.600 -0.778 0.000 1.026 280 S CA 0.296 57.949 58.200 -0.912 0.000 0.972 280 S CB 0.052 62.894 63.200 -0.597 0.000 0.814 280 S HN 0.279 nan 8.310 nan 0.000 0.477 281 I N 1.957 122.129 120.570 -0.663 0.000 2.142 281 I HA -0.206 3.961 4.170 -0.004 0.000 0.240 281 I C 3.046 178.960 176.117 -0.339 0.000 1.078 281 I CA 1.670 62.643 61.300 -0.545 0.000 1.343 281 I CB -0.967 36.642 38.000 -0.651 0.000 1.046 281 I HN 0.434 nan 8.210 nan 0.000 0.405 282 T N -0.222 114.161 114.554 -0.286 0.000 2.720 282 T HA -0.192 4.155 4.350 -0.004 0.000 0.268 282 T C 2.015 176.620 174.700 -0.157 0.000 1.037 282 T CA 1.259 63.254 62.100 -0.175 0.000 1.144 282 T CB -0.532 68.258 68.868 -0.131 0.000 0.864 282 T HN 0.342 nan 8.240 nan 0.000 0.444 283 A N 0.852 123.524 122.820 -0.245 0.000 1.873 283 A HA -0.100 4.217 4.320 -0.004 0.000 0.218 283 A C 2.880 180.446 177.584 -0.030 0.000 1.193 283 A CA 1.851 53.787 52.037 -0.167 0.000 0.629 283 A CB -1.567 17.195 19.000 -0.397 0.000 0.826 283 A HN 0.744 nan 8.150 nan 0.000 0.447 284 c N -0.701 117.861 118.600 -0.063 0.000 2.411 284 c HA -0.079 4.489 4.570 -0.004 0.000 0.279 284 c C 2.682 176.816 174.090 0.074 0.000 1.288 284 c CA 1.272 57.660 56.329 0.098 0.000 1.764 284 c CB -1.124 41.436 42.510 0.084 0.000 1.974 284 c HN 0.596 nan 8.230 nan 0.000 0.498 285 K N 0.669 121.068 120.400 -0.003 0.000 2.148 285 K HA -0.130 4.188 4.320 -0.004 0.000 0.204 285 K C 1.740 178.349 176.600 0.015 0.000 1.050 285 K CA 1.119 57.406 56.287 -0.000 0.000 0.942 285 K CB -0.234 32.246 32.500 -0.034 0.000 0.724 285 K HN 0.612 nan 8.250 nan 0.000 0.446 286 E N 0.569 120.780 120.200 0.019 0.000 2.396 286 E HA -0.129 4.218 4.350 -0.004 0.000 0.200 286 E C 1.041 177.662 176.600 0.035 0.000 1.023 286 E CA 1.099 57.514 56.400 0.024 0.000 0.857 286 E CB 0.087 29.805 29.700 0.031 0.000 0.775 286 E HN 0.201 nan 8.360 nan 0.000 0.525 287 V N -3.823 116.126 119.914 0.059 0.000 3.070 287 V HA 0.479 4.597 4.120 -0.004 0.000 0.345 287 V C 0.864 176.970 176.094 0.020 0.000 1.403 287 V CA -0.077 62.250 62.300 0.045 0.000 1.155 287 V CB 0.041 31.930 31.823 0.110 0.000 1.140 287 V HN 0.141 nan 8.190 nan 0.000 0.505 288 G N 0.280 109.093 108.800 0.023 0.000 2.305 288 G HA2 0.032 3.990 3.960 -0.004 0.000 0.287 288 G HA3 0.032 3.990 3.960 -0.004 0.000 0.287 288 G C 0.263 175.184 174.900 0.035 0.000 1.036 288 G CA 0.766 45.872 45.100 0.011 0.000 0.887 288 G HN 1.631 nan 8.290 nan 0.000 0.505 289 A N -1.283 121.592 122.820 0.092 0.000 2.414 289 A HA 0.985 5.303 4.320 -0.004 0.000 0.278 289 A C -0.061 177.591 177.584 0.112 0.000 1.228 289 A CA 0.159 52.284 52.037 0.146 0.000 0.857 289 A CB 1.498 20.700 19.000 0.336 0.000 1.389 289 A HN 0.942 nan 8.150 nan 0.000 0.452 290 Q N -0.194 119.683 119.800 0.127 0.000 2.379 290 Q HA 0.481 4.819 4.340 -0.004 0.000 0.278 290 Q C -1.637 174.434 176.000 0.119 0.000 1.068 290 Q CA -0.686 55.166 55.803 0.082 0.000 0.816 290 Q CB 1.780 30.553 28.738 0.058 0.000 1.387 290 Q HN 0.762 nan 8.270 nan 0.000 0.413 291 L N 4.097 125.354 121.223 0.057 0.000 2.745 291 L HA 0.024 4.361 4.340 -0.004 0.000 0.273 291 L C 0.264 177.257 176.870 0.205 0.000 1.156 291 L CA 0.155 55.057 54.840 0.104 0.000 0.982 291 L CB 0.426 42.427 42.059 -0.095 0.000 1.295 291 L HN 0.635 nan 8.230 nan 0.000 0.483 292 V N 6.719 126.804 119.914 0.284 0.000 2.886 292 V HA -0.175 3.943 4.120 -0.004 0.000 0.294 292 V C 0.066 176.337 176.094 0.296 0.000 1.219 292 V CA 0.497 62.983 62.300 0.310 0.000 1.334 292 V CB 0.504 32.574 31.823 0.412 0.000 0.828 292 V HN 0.426 nan 8.190 nan 0.000 0.480 293 V N 9.141 129.120 119.914 0.108 0.000 2.350 293 V HA 0.418 4.536 4.120 -0.004 0.000 0.285 293 V C 0.313 176.121 176.094 -0.477 0.000 1.014 293 V CA -0.500 61.637 62.300 -0.272 0.000 0.831 293 V CB 1.381 33.075 31.823 -0.215 0.000 1.000 293 V HN 0.740 nan 8.190 nan 0.000 0.433 294 I N 4.700 124.827 120.570 -0.740 0.000 2.529 294 I HA 0.290 4.457 4.170 -0.004 0.000 0.284 294 I C 0.862 176.880 176.117 -0.164 0.000 1.082 294 I CA 0.118 61.327 61.300 -0.152 0.000 1.406 294 I CB 0.696 38.883 38.000 0.312 0.000 1.405 294 I HN 0.617 nan 8.210 nan 0.000 0.548 295 K N 3.487 123.945 120.400 0.096 0.000 2.520 295 K HA 0.197 4.515 4.320 -0.004 0.000 0.206 295 K C -0.537 176.256 176.600 0.322 0.000 1.122 295 K CA -0.068 56.299 56.287 0.134 0.000 1.045 295 K CB 0.751 33.254 32.500 0.005 0.000 0.932 295 K HN 0.773 nan 8.250 nan 0.000 0.571 296 S N -1.688 114.230 115.700 0.363 0.000 2.552 296 S HA 0.525 4.992 4.470 -0.004 0.000 0.272 296 S C 0.581 175.258 174.600 0.129 0.000 1.150 296 S CA -0.515 57.847 58.200 0.270 0.000 0.849 296 S CB 1.590 64.902 63.200 0.187 0.000 1.113 296 S HN -0.019 nan 8.310 nan 0.000 0.458 297 A N 1.491 124.350 122.820 0.064 0.000 1.883 297 A HA -0.069 4.249 4.320 -0.004 0.000 0.217 297 A C 1.760 179.348 177.584 0.006 0.000 1.186 297 A CA 2.088 54.124 52.037 -0.002 0.000 0.624 297 A CB -1.274 17.756 19.000 0.049 0.000 0.822 297 A HN 0.951 nan 8.150 nan 0.000 0.444 298 E N -0.543 119.707 120.200 0.083 0.000 2.118 298 E HA -0.203 4.145 4.350 -0.004 0.000 0.195 298 E C 2.017 178.721 176.600 0.174 0.000 0.992 298 E CA 1.353 57.840 56.400 0.144 0.000 0.804 298 E CB -0.122 29.693 29.700 0.190 0.000 0.741 298 E HN 0.830 nan 8.360 nan 0.000 0.458 299 E N 0.490 120.798 120.200 0.180 0.000 2.072 299 E HA -0.247 4.100 4.350 -0.004 0.000 0.190 299 E C 2.135 178.717 176.600 -0.030 0.000 0.982 299 E CA 0.964 57.426 56.400 0.103 0.000 0.803 299 E CB 0.090 29.931 29.700 0.236 0.000 0.755 299 E HN 0.069 nan 8.360 nan 0.000 0.453 300 Q N 1.429 121.211 119.800 -0.030 0.000 2.096 300 Q HA -0.232 4.106 4.340 -0.004 0.000 0.204 300 Q C 1.656 177.542 176.000 -0.191 0.000 0.982 300 Q CA 2.334 58.075 55.803 -0.104 0.000 0.850 300 Q CB -0.607 27.834 28.738 -0.495 0.000 0.901 300 Q HN 0.215 nan 8.270 nan 0.000 0.422 301 N N -0.781 117.801 118.700 -0.197 0.000 2.084 301 N HA -0.154 4.584 4.740 -0.004 0.000 0.190 301 N C 1.466 176.845 175.510 -0.219 0.000 1.030 301 N CA 1.489 54.434 53.050 -0.175 0.000 0.849 301 N CB -0.542 37.891 38.487 -0.090 0.000 1.012 301 N HN 0.412 nan 8.380 nan 0.000 0.423 302 F N 0.724 120.402 119.950 -0.453 0.000 2.091 302 F HA -0.150 4.374 4.527 -0.005 0.000 0.299 302 F C 1.770 177.190 175.800 -0.632 0.000 1.103 302 F CA 1.401 58.986 58.000 -0.692 0.000 1.228 302 F CB -0.205 37.894 39.000 -1.503 0.000 0.984 302 F HN 0.064 nan 8.300 nan 0.000 0.477 303 L N -0.154 120.596 121.223 -0.788 0.000 2.044 303 L HA -0.173 4.165 4.340 -0.004 0.000 0.205 303 L C 2.528 178.855 176.870 -0.905 0.000 1.075 303 L CA 1.339 55.594 54.840 -0.974 0.000 0.747 303 L CB -0.884 40.720 42.059 -0.757 0.000 0.903 303 L HN 0.186 nan 8.230 nan 0.000 0.435 304 Q N 0.431 119.919 119.800 -0.520 0.000 2.181 304 Q HA -0.190 4.148 4.340 -0.004 0.000 0.205 304 Q C 2.077 177.886 176.000 -0.318 0.000 0.980 304 Q CA 1.700 57.350 55.803 -0.256 0.000 0.862 304 Q CB -0.216 28.501 28.738 -0.036 0.000 0.905 304 Q HN 0.449 nan 8.270 nan 0.000 0.429 305 L N -0.520 120.472 121.223 -0.385 0.000 2.023 305 L HA -0.188 4.150 4.340 -0.004 0.000 0.205 305 L C 2.510 179.128 176.870 -0.421 0.000 1.073 305 L CA 1.073 55.707 54.840 -0.344 0.000 0.745 305 L CB -0.548 41.325 42.059 -0.310 0.000 0.900 305 L HN 0.237 nan 8.230 nan 0.000 0.435 306 Q N -0.114 119.323 119.800 -0.606 0.000 2.096 306 Q HA -0.213 4.125 4.340 -0.004 0.000 0.208 306 Q C 2.366 178.070 176.000 -0.494 0.000 0.993 306 Q CA 2.134 57.579 55.803 -0.596 0.000 0.862 306 Q CB -0.624 27.626 28.738 -0.815 0.000 0.915 306 Q HN 0.467 nan 8.270 nan 0.000 0.416 307 S N 0.918 116.300 115.700 -0.531 0.000 2.348 307 S HA -0.143 4.325 4.470 -0.004 0.000 0.221 307 S C 2.096 176.493 174.600 -0.339 0.000 1.033 307 S CA 1.297 59.242 58.200 -0.425 0.000 1.010 307 S CB -0.397 62.562 63.200 -0.402 0.000 0.891 307 S HN 0.416 nan 8.310 nan 0.000 0.442 308 S N 1.298 116.825 115.700 -0.290 0.000 2.353 308 S HA -0.143 4.325 4.470 -0.004 0.000 0.222 308 S C 2.005 176.462 174.600 -0.239 0.000 1.035 308 S CA 1.282 59.342 58.200 -0.234 0.000 1.025 308 S CB -0.214 62.879 63.200 -0.179 0.000 0.902 308 S HN 0.419 nan 8.310 nan 0.000 0.440 309 R N 0.661 121.014 120.500 -0.245 0.000 2.115 309 R HA -0.020 4.318 4.340 -0.004 0.000 0.230 309 R C 2.604 178.762 176.300 -0.237 0.000 1.111 309 R CA 1.514 57.482 56.100 -0.219 0.000 0.976 309 R CB -0.375 29.798 30.300 -0.212 0.000 0.870 309 R HN 0.605 nan 8.270 nan 0.000 0.445 310 S N 0.645 116.170 115.700 -0.291 0.000 2.607 310 S HA -0.030 4.437 4.470 -0.004 0.000 0.224 310 S C 0.285 174.690 174.600 -0.325 0.000 0.969 310 S CA -0.094 57.917 58.200 -0.315 0.000 0.927 310 S CB -0.176 62.794 63.200 -0.384 0.000 0.772 310 S HN 0.289 nan 8.310 nan 0.000 0.533 311 N N 1.537 120.051 118.700 -0.309 0.000 2.725 311 N HA -0.144 4.594 4.740 -0.004 0.000 0.251 311 N C -0.875 174.403 175.510 -0.386 0.000 1.031 311 N CA 0.829 53.687 53.050 -0.320 0.000 0.720 311 N CB -1.057 37.291 38.487 -0.231 0.000 0.930 311 N HN 0.671 nan 8.380 nan 0.000 0.543 312 R N -0.074 120.158 120.500 -0.446 0.000 2.532 312 R HA 0.358 4.696 4.340 -0.004 0.000 0.297 312 R C -0.485 175.626 176.300 -0.315 0.000 0.984 312 R CA -0.599 55.256 56.100 -0.409 0.000 0.884 312 R CB 0.959 30.874 30.300 -0.643 0.000 1.182 312 R HN -0.034 nan 8.270 nan 0.000 0.442 313 F N 1.582 121.548 119.950 0.026 0.000 2.506 313 F HA 0.164 4.690 4.527 -0.003 0.000 0.371 313 F C 0.698 176.530 175.800 0.053 0.000 1.078 313 F CA 0.571 58.584 58.000 0.022 0.000 1.195 313 F CB 1.129 40.108 39.000 -0.034 0.000 1.099 313 F HN 0.250 nan 8.300 nan 0.000 0.548 314 T N 2.746 117.439 114.554 0.232 0.000 2.861 314 T HA 0.230 4.578 4.350 -0.004 0.000 0.287 314 T C -0.724 174.234 174.700 0.429 0.000 1.003 314 T CA -0.846 61.427 62.100 0.288 0.000 0.977 314 T CB 0.773 69.797 68.868 0.260 0.000 0.996 314 T HN 0.423 nan 8.240 nan 0.000 0.448 315 W N 3.975 125.516 121.300 0.402 0.000 2.158 315 W HA 0.469 5.127 4.660 -0.004 0.000 0.339 315 W C 0.684 177.422 176.519 0.365 0.000 1.294 315 W CA -1.008 56.562 57.345 0.375 0.000 1.231 315 W CB 0.552 30.271 29.460 0.432 0.000 1.143 315 W HN 0.519 nan 8.180 nan 0.000 0.571 316 M N 1.191 121.116 119.600 0.543 0.000 2.690 316 M HA 0.692 5.170 4.480 -0.004 0.000 0.302 316 M C 0.390 176.948 176.300 0.429 0.000 1.234 316 M CA -0.878 54.650 55.300 0.380 0.000 0.853 316 M CB 1.653 34.216 32.600 -0.062 0.000 1.748 316 M HN 0.471 nan 8.290 nan 0.000 0.469 317 G N 1.988 111.054 108.800 0.445 0.000 3.401 317 G HA2 0.440 4.398 3.960 -0.004 0.000 0.251 317 G HA3 0.440 4.398 3.960 -0.004 0.000 0.251 317 G C -1.132 174.068 174.900 0.499 0.000 0.960 317 G CA -0.058 45.312 45.100 0.449 0.000 1.900 317 G HN 0.495 nan 8.290 nan 0.000 0.645 318 L N 1.285 122.685 121.223 0.295 0.000 2.401 318 L HA 0.824 5.161 4.340 -0.004 0.000 0.266 318 L C -0.249 176.636 176.870 0.024 0.000 0.991 318 L CA -0.516 54.259 54.840 -0.109 0.000 0.818 318 L CB 2.384 43.992 42.059 -0.752 0.000 1.321 318 L HN 0.262 nan 8.230 nan 0.000 0.413 319 S N 1.280 116.993 115.700 0.023 0.000 2.615 319 S HA 0.595 5.063 4.470 -0.004 0.000 0.269 319 S C -1.245 172.950 174.600 -0.676 0.000 1.161 319 S CA -0.175 57.839 58.200 -0.311 0.000 0.817 319 S CB 1.691 64.403 63.200 -0.815 0.000 1.131 319 S HN 0.720 nan 8.310 nan 0.000 0.467 320 D N 0.479 120.140 120.400 -1.231 0.000 2.720 320 D HA 0.205 4.843 4.640 -0.004 0.000 0.285 320 D C 0.910 176.818 176.300 -0.654 0.000 1.359 320 D CA -0.396 52.913 54.000 -1.152 0.000 0.818 320 D CB -0.407 39.246 40.800 -1.912 0.000 1.108 320 D HN 0.441 nan 8.370 nan 0.000 0.474 321 L N 0.250 121.175 121.223 -0.497 0.000 2.093 321 L HA -0.065 4.273 4.340 -0.004 0.000 0.208 321 L C 2.446 179.193 176.870 -0.206 0.000 1.085 321 L CA 1.116 55.772 54.840 -0.307 0.000 0.755 321 L CB -0.415 41.504 42.059 -0.233 0.000 0.904 321 L HN 0.199 nan 8.230 nan 0.000 0.435 322 N N -0.473 118.112 118.700 -0.192 0.000 2.135 322 N HA -0.175 4.563 4.740 -0.004 0.000 0.186 322 N C 0.802 176.230 175.510 -0.136 0.000 1.027 322 N CA 0.551 53.526 53.050 -0.125 0.000 0.849 322 N CB 0.419 38.851 38.487 -0.091 0.000 1.002 322 N HN 0.125 nan 8.380 nan 0.000 0.425 323 Q N 1.009 120.698 119.800 -0.186 0.000 2.350 323 Q HA 0.176 4.514 4.340 -0.004 0.000 0.255 323 Q C -1.693 174.167 176.000 -0.232 0.000 0.951 323 Q CA -0.659 55.045 55.803 -0.165 0.000 0.751 323 Q CB 1.372 30.039 28.738 -0.118 0.000 1.296 323 Q HN 0.003 nan 8.270 nan 0.000 0.453 324 E N 2.902 122.975 120.200 -0.211 0.000 2.708 324 E HA 0.246 4.594 4.350 -0.004 0.000 0.260 324 E C 1.026 177.504 176.600 -0.204 0.000 0.937 324 E CA 2.359 58.620 56.400 -0.231 0.000 0.953 324 E CB -0.037 29.573 29.700 -0.150 0.000 0.915 324 E HN 0.935 nan 8.360 nan 0.000 0.487 325 G N 3.313 111.963 108.800 -0.250 0.000 2.225 325 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.254 325 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.254 325 G C 0.294 175.129 174.900 -0.108 0.000 0.988 325 G CA 0.343 45.374 45.100 -0.115 0.000 0.625 325 G HN 0.678 nan 8.290 nan 0.000 0.527 326 T N 0.972 115.366 114.554 -0.266 0.000 2.842 326 T HA 0.493 4.841 4.350 -0.004 0.000 0.308 326 T C -0.488 174.018 174.700 -0.323 0.000 1.041 326 T CA -0.359 61.645 62.100 -0.161 0.000 0.964 326 T CB 0.630 69.433 68.868 -0.107 0.000 0.972 326 T HN 0.314 nan 8.240 nan 0.000 0.460 327 W N 2.758 124.059 121.300 0.002 0.000 2.315 327 W HA 0.510 5.168 4.660 -0.003 0.000 0.316 327 W C 0.546 176.997 176.519 -0.113 0.000 1.211 327 W CA -0.588 56.727 57.345 -0.050 0.000 1.201 327 W CB 0.693 30.175 29.460 0.037 0.000 1.184 327 W HN 0.452 nan 8.180 nan 0.000 0.544 328 Q N 1.847 121.639 119.800 -0.013 0.000 2.359 328 Q HA 0.304 4.642 4.340 -0.004 0.000 0.274 328 Q C -1.102 174.867 176.000 -0.051 0.000 1.074 328 Q CA -1.035 54.754 55.803 -0.023 0.000 0.810 328 Q CB 1.972 30.722 28.738 0.020 0.000 1.342 328 Q HN 0.436 nan 8.270 nan 0.000 0.427 329 W N 0.982 122.364 121.300 0.136 0.000 2.129 329 W HA 0.150 4.808 4.660 -0.004 0.000 0.349 329 W C 1.581 178.175 176.519 0.124 0.000 1.279 329 W CA -0.522 56.902 57.345 0.133 0.000 1.306 329 W CB 0.593 30.109 29.460 0.093 0.000 1.140 329 W HN 0.554 nan 8.180 nan 0.000 0.613 330 V N -0.654 119.498 119.914 0.397 0.000 3.305 330 V HA -0.174 3.943 4.120 -0.004 0.000 0.269 330 V C 0.918 177.106 176.094 0.157 0.000 1.157 330 V CA 1.688 64.121 62.300 0.222 0.000 1.157 330 V CB -0.941 30.943 31.823 0.102 0.000 0.772 330 V HN 0.667 nan 8.190 nan 0.000 0.498 331 D N -0.123 120.391 120.400 0.190 0.000 2.358 331 D HA 0.307 4.945 4.640 -0.004 0.000 0.224 331 D C 1.617 177.989 176.300 0.120 0.000 1.123 331 D CA 0.401 54.472 54.000 0.118 0.000 0.833 331 D CB 0.227 41.080 40.800 0.087 0.000 0.946 331 D HN 0.631 nan 8.370 nan 0.000 0.505 332 G N 0.528 109.418 108.800 0.151 0.000 2.284 332 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.247 332 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.247 332 G C 0.548 175.539 174.900 0.152 0.000 1.012 332 G CA 0.425 45.601 45.100 0.126 0.000 0.618 332 G HN 0.849 nan 8.290 nan 0.000 0.521 333 S N 2.216 118.031 115.700 0.193 0.000 2.568 333 S HA 0.551 5.019 4.470 -0.004 0.000 0.282 333 S C -1.515 173.268 174.600 0.305 0.000 1.338 333 S CA -0.252 58.073 58.200 0.209 0.000 1.045 333 S CB 1.899 65.196 63.200 0.162 0.000 0.873 333 S HN 0.589 nan 8.310 nan 0.000 0.516 334 P HA 0.290 nan 4.420 nan 0.000 0.278 334 P C -0.815 176.646 177.300 0.267 0.000 1.258 334 P CA -0.856 62.364 63.100 0.199 0.000 0.811 334 P CB 0.591 32.368 31.700 0.127 0.000 1.063 335 L N 2.037 123.377 121.223 0.196 0.000 2.325 335 L HA 0.202 4.539 4.340 -0.004 0.000 0.284 335 L C 0.126 177.094 176.870 0.162 0.000 1.089 335 L CA -0.270 54.701 54.840 0.217 0.000 0.836 335 L CB -0.832 41.357 42.059 0.217 0.000 1.184 335 L HN 0.212 nan 8.230 nan 0.000 0.444 336 L N 7.623 128.863 121.223 0.029 0.000 2.506 336 L HA 0.047 4.385 4.340 -0.004 0.000 0.281 336 L C -1.115 175.858 176.870 0.172 0.000 1.228 336 L CA -1.127 53.728 54.840 0.024 0.000 0.850 336 L CB -0.031 41.938 42.059 -0.151 0.000 1.110 336 L HN 0.542 nan 8.230 nan 0.000 0.496 337 P HA -0.183 nan 4.420 nan 0.000 0.215 337 P C 1.633 179.034 177.300 0.169 0.000 1.157 337 P CA 1.461 64.654 63.100 0.155 0.000 0.868 337 P CB 0.116 31.882 31.700 0.110 0.000 0.788 338 S N -1.649 114.176 115.700 0.208 0.000 2.442 338 S HA -0.133 4.335 4.470 -0.004 0.000 0.236 338 S C 1.727 176.372 174.600 0.074 0.000 1.007 338 S CA 0.927 59.211 58.200 0.140 0.000 0.965 338 S CB -1.807 61.500 63.200 0.178 0.000 0.773 338 S HN 0.113 nan 8.310 nan 0.000 0.504 339 F N 1.576 121.491 119.950 -0.059 0.000 2.748 339 F HA 0.252 4.777 4.527 -0.003 0.000 0.299 339 F C 2.275 177.882 175.800 -0.322 0.000 1.154 339 F CA 0.088 58.008 58.000 -0.133 0.000 1.446 339 F CB -0.052 39.108 39.000 0.267 0.000 1.112 339 F HN 0.162 nan 8.300 nan 0.000 0.584 340 K N 0.710 121.125 120.400 0.026 0.000 2.442 340 K HA -0.186 4.131 4.320 -0.004 0.000 0.198 340 K C 1.991 178.554 176.600 -0.062 0.000 1.042 340 K CA 0.986 57.334 56.287 0.100 0.000 0.958 340 K CB -0.202 32.434 32.500 0.227 0.000 0.766 340 K HN 0.480 nan 8.250 nan 0.000 0.474 341 Q N -0.323 119.263 119.800 -0.357 0.000 2.291 341 Q HA -0.151 4.187 4.340 -0.004 0.000 0.205 341 Q C 0.987 176.705 176.000 -0.470 0.000 0.970 341 Q CA 1.286 56.847 55.803 -0.404 0.000 0.876 341 Q CB -0.293 28.120 28.738 -0.543 0.000 0.935 341 Q HN 0.497 nan 8.270 nan 0.000 0.455 342 Y N -0.656 119.284 120.300 -0.600 0.000 2.583 342 Y HA 0.037 4.584 4.550 -0.004 0.000 0.293 342 Y C 0.247 175.675 175.900 -0.787 0.000 1.157 342 Y CA -0.870 56.654 58.100 -0.960 0.000 1.315 342 Y CB 0.119 37.452 38.460 -1.877 0.000 1.021 342 Y HN 0.104 nan 8.280 nan 0.000 0.536 343 W N 2.148 123.296 121.300 -0.253 0.000 2.190 343 W HA 0.067 4.725 4.660 -0.004 0.000 0.330 343 W C 0.330 176.825 176.519 -0.041 0.000 1.299 343 W CA -0.717 56.592 57.345 -0.061 0.000 1.215 343 W CB 0.262 29.691 29.460 -0.052 0.000 1.147 343 W HN -0.081 nan 8.180 nan 0.000 0.563 344 N N 2.289 121.169 118.700 0.301 0.000 2.415 344 N HA 0.022 4.760 4.740 -0.004 0.000 0.248 344 N C 0.156 175.748 175.510 0.136 0.000 1.271 344 N CA -0.318 52.835 53.050 0.172 0.000 0.913 344 N CB 0.323 38.912 38.487 0.170 0.000 1.129 344 N HN 0.356 nan 8.380 nan 0.000 0.444 345 R N 0.246 120.795 120.500 0.081 0.000 2.537 345 R HA 0.047 4.385 4.340 -0.004 0.000 0.281 345 R C 1.012 177.335 176.300 0.039 0.000 0.988 345 R CA 1.306 57.436 56.100 0.050 0.000 1.077 345 R CB -0.364 29.956 30.300 0.032 0.000 0.932 345 R HN 0.825 nan 8.270 nan 0.000 0.409 346 G N 2.652 111.460 108.800 0.014 0.000 2.225 346 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.254 346 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.254 346 G C -0.260 174.613 174.900 -0.045 0.000 0.988 346 G CA 0.241 45.334 45.100 -0.012 0.000 0.625 346 G HN 0.596 nan 8.290 nan 0.000 0.527 347 E N 1.423 121.602 120.200 -0.034 0.000 2.248 347 E HA 0.505 4.853 4.350 -0.004 0.000 0.272 347 E C -2.396 173.930 176.600 -0.458 0.000 1.008 347 E CA -1.906 54.410 56.400 -0.139 0.000 0.856 347 E CB 1.708 31.450 29.700 0.071 0.000 1.120 347 E HN 0.279 nan 8.360 nan 0.000 0.397 348 P HA 0.156 nan 4.420 nan 0.000 0.285 348 P C -0.169 176.963 177.300 -0.281 0.000 1.259 348 P CA -0.317 62.381 63.100 -0.670 0.000 0.794 348 P CB 0.742 31.831 31.700 -1.018 0.000 0.940 349 N N 1.850 120.466 118.700 -0.140 0.000 2.250 349 N HA -0.062 4.676 4.740 -0.004 0.000 0.190 349 N C 0.708 176.196 175.510 -0.038 0.000 1.116 349 N CA -0.136 52.869 53.050 -0.074 0.000 0.881 349 N CB -0.927 37.532 38.487 -0.047 0.000 1.006 349 N HN 0.303 nan 8.380 nan 0.000 0.491 350 N N -0.373 118.319 118.700 -0.012 0.000 2.678 350 N HA -0.193 4.545 4.740 -0.004 0.000 0.250 350 N C -0.808 174.700 175.510 -0.003 0.000 1.136 350 N CA 0.840 53.894 53.050 0.006 0.000 0.757 350 N CB -1.691 36.790 38.487 -0.010 0.000 1.135 350 N HN 0.380 nan 8.380 nan 0.000 0.565 351 V N -2.674 117.238 119.914 -0.004 0.000 2.599 351 V HA 0.484 4.602 4.120 -0.004 0.000 0.300 351 V C 1.909 178.003 176.094 -0.001 0.000 1.034 351 V CA 0.154 62.450 62.300 -0.006 0.000 1.115 351 V CB 0.694 32.513 31.823 -0.008 0.000 0.934 351 V HN 0.701 nan 8.190 nan 0.000 0.485 352 G N 1.885 110.683 108.800 -0.004 0.000 2.168 352 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.263 352 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.263 352 G C 0.214 175.114 174.900 0.000 0.000 0.977 352 G CA 0.810 45.910 45.100 -0.001 0.000 0.659 352 G HN 2.006 nan 8.290 nan 0.000 0.533 353 E N -0.392 119.806 120.200 -0.004 0.000 5.278 353 E HA -0.111 4.237 4.350 -0.004 0.000 0.173 353 E C -0.221 176.381 176.600 0.003 0.000 1.365 353 E CA 1.237 57.630 56.400 -0.011 0.000 1.205 353 E CB -1.419 28.270 29.700 -0.019 0.000 1.015 353 E HN 0.801 nan 8.360 nan 0.000 0.350 354 E N 2.604 122.816 120.200 0.020 0.000 2.114 354 E HA 0.307 4.655 4.350 -0.004 0.000 0.266 354 E C -0.382 176.257 176.600 0.066 0.000 0.896 354 E CA -0.661 55.778 56.400 0.064 0.000 0.750 354 E CB 1.045 30.806 29.700 0.102 0.000 1.121 354 E HN 0.211 nan 8.360 nan 0.000 0.413 355 D N 1.974 122.358 120.400 -0.025 0.000 2.501 355 D HA 0.142 4.779 4.640 -0.004 0.000 0.224 355 D C -0.587 175.549 176.300 -0.275 0.000 1.202 355 D CA 0.061 53.940 54.000 -0.203 0.000 0.829 355 D CB 0.336 40.951 40.800 -0.309 0.000 1.023 355 D HN 0.239 nan 8.370 nan 0.000 0.499 356 c N 0.993 119.561 118.600 -0.053 0.000 2.626 356 c HA 0.809 5.377 4.570 -0.004 0.000 0.310 356 c C 0.297 174.503 174.090 0.193 0.000 1.191 356 c CA -0.978 55.167 56.329 -0.307 0.000 1.517 356 c CB 1.467 43.368 42.510 -1.015 0.000 2.102 356 c HN 0.327 nan 8.230 nan 0.000 0.479 357 A N 2.413 125.299 122.820 0.110 0.000 2.304 357 A HA 0.792 5.110 4.320 -0.004 0.000 0.301 357 A C -0.351 177.338 177.584 0.176 0.000 1.132 357 A CA -0.274 51.769 52.037 0.010 0.000 0.819 357 A CB 0.480 19.200 19.000 -0.467 0.000 1.094 357 A HN 0.938 nan 8.150 nan 0.000 0.492 358 E N 0.908 121.134 120.200 0.043 0.000 2.356 358 E HA 0.581 4.929 4.350 -0.004 0.000 0.275 358 E C -1.680 174.868 176.600 -0.088 0.000 0.904 358 E CA -0.728 55.719 56.400 0.078 0.000 0.757 358 E CB 0.978 30.749 29.700 0.119 0.000 1.232 358 E HN 0.352 nan 8.360 nan 0.000 0.442 359 F N 1.560 121.562 119.950 0.086 0.000 2.504 359 F HA 0.291 4.816 4.527 -0.003 0.000 0.369 359 F C 0.719 176.600 175.800 0.135 0.000 1.082 359 F CA 0.205 58.269 58.000 0.106 0.000 1.216 359 F CB 1.489 40.504 39.000 0.025 0.000 1.108 359 F HN 0.396 nan 8.300 nan 0.000 0.554 360 S N 3.115 119.003 115.700 0.314 0.000 2.746 360 S HA 0.582 5.050 4.470 -0.004 0.000 0.273 360 S C 0.210 174.912 174.600 0.169 0.000 1.172 360 S CA 0.086 58.457 58.200 0.286 0.000 1.116 360 S CB 0.095 63.552 63.200 0.429 0.000 1.057 360 S HN 1.257 nan 8.310 nan 0.000 0.483 361 G N 5.414 114.225 108.800 0.018 0.000 2.561 361 G HA2 -0.391 3.566 3.960 -0.004 0.000 0.289 361 G HA3 -0.391 3.566 3.960 -0.004 0.000 0.289 361 G C 0.802 175.716 174.900 0.024 0.000 1.169 361 G CA 0.762 45.861 45.100 -0.002 0.000 0.980 361 G HN 0.776 nan 8.290 nan 0.000 0.550 362 N N 1.688 120.409 118.700 0.036 0.000 2.409 362 N HA 0.327 5.065 4.740 -0.004 0.000 0.179 362 N C 1.260 176.799 175.510 0.049 0.000 1.032 362 N CA 2.412 55.476 53.050 0.023 0.000 0.898 362 N CB -0.223 38.272 38.487 0.014 0.000 0.971 362 N HN 1.091 nan 8.380 nan 0.000 0.441 363 G N -2.110 106.752 108.800 0.103 0.000 3.214 363 G HA2 0.383 4.341 3.960 -0.004 0.000 0.188 363 G HA3 0.383 4.341 3.960 -0.004 0.000 0.188 363 G C -1.507 173.578 174.900 0.308 0.000 1.126 363 G CA -0.602 44.562 45.100 0.106 0.000 0.796 363 G HN 0.083 nan 8.290 nan 0.000 0.631 364 W N 0.260 121.556 121.300 -0.007 0.000 2.570 364 W HA 0.725 5.382 4.660 -0.004 0.000 0.337 364 W C -0.249 176.375 176.519 0.175 0.000 1.067 364 W CA -1.301 55.986 57.345 -0.097 0.000 1.229 364 W CB 1.334 30.466 29.460 -0.547 0.000 1.355 364 W HN 0.556 nan 8.180 nan 0.000 0.555 365 N N 1.394 120.328 118.700 0.391 0.000 2.264 365 N HA 0.211 4.949 4.740 -0.004 0.000 0.288 365 N C -1.683 174.010 175.510 0.306 0.000 1.094 365 N CA -0.508 52.758 53.050 0.360 0.000 0.817 365 N CB 1.584 40.208 38.487 0.229 0.000 1.604 365 N HN 0.313 nan 8.380 nan 0.000 0.473 366 D N 1.126 121.673 120.400 0.246 0.000 2.225 366 D HA 0.342 4.980 4.640 -0.004 0.000 0.248 366 D C -0.882 175.530 176.300 0.186 0.000 1.096 366 D CA 0.017 54.155 54.000 0.230 0.000 0.863 366 D CB 1.585 42.508 40.800 0.205 0.000 1.156 366 D HN 0.434 nan 8.370 nan 0.000 0.450 367 D N 0.531 121.075 120.400 0.240 0.000 2.592 367 D HA 0.277 4.915 4.640 -0.004 0.000 0.263 367 D C -0.955 175.489 176.300 0.239 0.000 1.132 367 D CA -0.702 53.407 54.000 0.181 0.000 0.996 367 D CB 1.630 42.487 40.800 0.095 0.000 1.442 367 D HN 0.077 nan 8.370 nan 0.000 0.486 368 K N 0.386 120.897 120.400 0.184 0.000 2.416 368 K HA 0.162 4.480 4.320 -0.004 0.000 0.283 368 K C 1.002 177.788 176.600 0.311 0.000 1.037 368 K CA -0.066 56.325 56.287 0.174 0.000 0.995 368 K CB 0.185 32.751 32.500 0.110 0.000 0.938 368 K HN 0.314 nan 8.250 nan 0.000 0.475 369 c N 1.919 120.628 118.600 0.182 0.000 2.409 369 c HA -0.124 4.443 4.570 -0.004 0.000 0.288 369 c C 1.749 176.014 174.090 0.292 0.000 1.395 369 c CA 0.931 57.345 56.329 0.141 0.000 1.792 369 c CB -1.866 40.621 42.510 -0.038 0.000 1.847 369 c HN 0.997 nan 8.230 nan 0.000 0.534 370 N N 0.407 119.252 118.700 0.241 0.000 2.463 370 N HA 0.036 4.774 4.740 -0.004 0.000 0.181 370 N C 0.184 175.842 175.510 0.246 0.000 1.078 370 N CA 0.262 53.438 53.050 0.209 0.000 0.902 370 N CB -0.296 38.265 38.487 0.123 0.000 0.970 370 N HN 0.428 nan 8.380 nan 0.000 0.451 371 L N 0.885 122.301 121.223 0.320 0.000 2.439 371 L HA 0.355 4.692 4.340 -0.004 0.000 0.269 371 L C 0.369 177.425 176.870 0.309 0.000 1.179 371 L CA -0.931 54.053 54.840 0.239 0.000 0.828 371 L CB 0.728 42.868 42.059 0.135 0.000 1.106 371 L HN 0.145 nan 8.230 nan 0.000 0.467 372 A N 4.200 127.113 122.820 0.155 0.000 2.328 372 A HA 0.635 4.953 4.320 -0.004 0.000 0.284 372 A C -0.292 177.279 177.584 -0.023 0.000 1.160 372 A CA -0.373 51.749 52.037 0.141 0.000 0.818 372 A CB 0.380 19.420 19.000 0.067 0.000 1.087 372 A HN 0.790 nan 8.150 nan 0.000 0.504 373 K N 0.875 121.242 120.400 -0.054 0.000 2.499 373 K HA 0.558 4.876 4.320 -0.004 0.000 0.277 373 K C -1.313 175.223 176.600 -0.106 0.000 1.025 373 K CA -0.668 55.455 56.287 -0.273 0.000 0.900 373 K CB 1.319 33.339 32.500 -0.800 0.000 1.494 373 K HN 0.538 nan 8.250 nan 0.000 0.442 374 F N 0.627 120.600 119.950 0.038 0.000 2.375 374 F HA 0.412 4.937 4.527 -0.003 0.000 0.313 374 F C 0.219 176.188 175.800 0.281 0.000 1.176 374 F CA 0.261 58.300 58.000 0.065 0.000 1.142 374 F CB 0.545 39.475 39.000 -0.117 0.000 1.275 374 F HN 0.553 nan 8.300 nan 0.000 0.544 375 W N 0.389 121.866 121.300 0.296 0.000 3.047 375 W HA 0.805 5.464 4.660 -0.003 0.000 0.341 375 W C -2.478 174.136 176.519 0.159 0.000 1.225 375 W CA -1.421 56.100 57.345 0.293 0.000 1.150 375 W CB 0.624 30.275 29.460 0.318 0.000 1.470 375 W HN 0.272 nan 8.180 nan 0.000 0.578 376 I N 2.928 123.779 120.570 0.468 0.000 2.466 376 I HA 0.369 4.537 4.170 -0.004 0.000 0.289 376 I C -0.662 175.705 176.117 0.418 0.000 1.026 376 I CA -0.658 60.805 61.300 0.270 0.000 1.078 376 I CB 1.466 39.571 38.000 0.175 0.000 1.249 376 I HN 0.479 nan 8.210 nan 0.000 0.429 377 c N 5.010 123.830 118.600 0.366 0.000 2.365 377 c HA 0.598 5.165 4.570 -0.004 0.000 0.349 377 c C 0.191 174.445 174.090 0.274 0.000 1.191 377 c CA -0.561 55.977 56.329 0.349 0.000 2.114 377 c CB 1.388 44.132 42.510 0.390 0.000 2.367 377 c HN 0.719 nan 8.230 nan 0.000 0.530 378 K N 1.943 122.481 120.400 0.230 0.000 2.469 378 K HA 0.703 5.021 4.320 -0.004 0.000 0.254 378 K C -1.401 175.249 176.600 0.083 0.000 0.939 378 K CA -0.406 55.909 56.287 0.045 0.000 0.812 378 K CB 1.547 34.038 32.500 -0.015 0.000 1.301 378 K HN 0.945 nan 8.250 nan 0.000 0.433 379 K N 0.161 120.557 120.400 -0.008 0.000 2.639 379 K HA 0.192 4.509 4.320 -0.004 0.000 0.279 379 K C -1.285 175.284 176.600 -0.052 0.000 0.976 379 K CA -0.852 55.434 56.287 -0.002 0.000 0.861 379 K CB 1.005 33.525 32.500 0.032 0.000 1.436 379 K HN 0.617 nan 8.250 nan 0.000 0.400 380 S N 0.920 116.597 115.700 -0.037 0.000 2.579 380 S HA 0.449 4.917 4.470 -0.004 0.000 0.275 380 S C 0.955 175.561 174.600 0.010 0.000 1.345 380 S CA -0.138 58.050 58.200 -0.020 0.000 1.031 380 S CB 1.138 64.333 63.200 -0.009 0.000 0.892 380 S HN 0.832 nan 8.310 nan 0.000 0.529 381 A N 3.066 125.931 122.820 0.076 0.000 3.447 381 A HA 0.773 5.091 4.320 -0.004 0.000 0.142 381 A C 0.809 178.431 177.584 0.065 0.000 1.271 381 A CA 0.317 52.442 52.037 0.147 0.000 1.067 381 A CB -1.038 18.200 19.000 0.397 0.000 1.324 381 A HN 2.214 nan 8.150 nan 0.000 0.654 382 A N 0.000 122.858 122.820 0.063 0.000 2.254 382 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 382 A CA 0.000 52.044 52.037 0.011 0.000 0.836 382 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486