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_B 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 0.000 177.326 177.300 0.043 0.000 1.155 255 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 255 P CB 0.000 31.588 31.700 -0.187 0.000 0.726 256 c N 1.896 120.539 118.600 0.072 0.000 2.712 256 c HA 0.658 5.231 4.570 0.006 0.000 0.308 256 c C -2.412 171.699 174.090 0.035 0.000 1.201 256 c CA -1.115 55.270 56.329 0.094 0.000 1.554 256 c CB 1.577 44.261 42.510 0.291 0.000 2.117 256 c HN 0.186 nan 8.230 nan 0.000 0.480 257 P HA -0.072 nan 4.420 nan 0.000 0.266 257 P C -0.470 176.953 177.300 0.204 0.000 1.186 257 P CA 0.003 63.011 63.100 -0.153 0.000 0.767 257 P CB 0.355 31.608 31.700 -0.746 0.000 0.820 258 W N 3.831 125.187 121.300 0.093 0.000 2.493 258 W HA -0.083 4.580 4.660 0.004 0.000 0.337 258 W C 0.821 177.527 176.519 0.311 0.000 1.234 258 W CA 0.919 58.363 57.345 0.165 0.000 1.286 258 W CB -0.217 29.314 29.460 0.118 0.000 1.188 258 W HN 0.554 nan 8.180 nan 0.000 0.564 259 E N 2.197 122.181 120.200 -0.359 0.000 3.801 259 E HA -0.277 4.076 4.350 0.006 0.000 0.319 259 E C -0.348 176.297 176.600 0.074 0.000 0.784 259 E CA 1.451 57.612 56.400 -0.399 0.000 1.183 259 E CB -1.823 27.354 29.700 -0.872 0.000 1.601 259 E HN 0.586 nan 8.360 nan 0.000 0.441 260 W N 0.701 122.023 121.300 0.037 0.000 2.213 260 W HA 0.390 5.053 4.660 0.005 0.000 0.356 260 W C 0.904 177.502 176.519 0.132 0.000 1.273 260 W CA 0.220 57.660 57.345 0.159 0.000 1.391 260 W CB 0.704 30.290 29.460 0.211 0.000 1.187 260 W HN -0.300 nan 8.180 nan 0.000 0.649 261 T N 2.728 117.516 114.554 0.390 0.000 2.823 261 T HA 0.354 4.707 4.350 0.006 0.000 0.279 261 T C -1.213 173.768 174.700 0.468 0.000 0.998 261 T CA -0.450 61.857 62.100 0.347 0.000 0.994 261 T CB 0.649 69.668 68.868 0.252 0.000 0.960 261 T HN 0.118 nan 8.240 nan 0.000 0.448 262 F N 3.938 124.042 119.950 0.257 0.000 2.385 262 F HA 0.706 5.236 4.527 0.005 0.000 0.336 262 F C -0.924 174.986 175.800 0.183 0.000 1.100 262 F CA -1.413 56.722 58.000 0.225 0.000 1.116 262 F CB 0.629 39.703 39.000 0.123 0.000 1.166 262 F HN 0.558 nan 8.300 nan 0.000 0.511 263 F N 5.699 124.975 119.950 -1.124 0.000 2.911 263 F HA 0.221 4.751 4.527 0.006 0.000 0.349 263 F C -0.934 174.340 175.800 -0.877 0.000 1.222 263 F CA -0.619 56.783 58.000 -0.996 0.000 1.164 263 F CB 0.634 38.847 39.000 -1.311 0.000 1.454 263 F HN 0.660 nan 8.300 nan 0.000 0.616 264 Q N 4.728 123.726 119.800 -1.337 0.000 2.454 264 Q HA -0.178 4.166 4.340 0.006 0.000 0.341 264 Q C 1.095 176.820 176.000 -0.458 0.000 1.437 264 Q CA 1.254 56.561 55.803 -0.827 0.000 0.935 264 Q CB -1.480 26.682 28.738 -0.961 0.000 1.164 264 Q HN 1.781 nan 8.270 nan 0.000 0.373 265 G N -0.463 108.138 108.800 -0.331 0.000 2.189 265 G HA2 -0.321 3.643 3.960 0.006 0.000 0.267 265 G HA3 -0.321 3.643 3.960 0.006 0.000 0.267 265 G C 0.009 174.899 174.900 -0.018 0.000 0.975 265 G CA 0.472 45.590 45.100 0.029 0.000 0.644 265 G HN 0.492 nan 8.290 nan 0.000 0.537 266 N N -0.892 117.678 118.700 -0.217 0.000 2.312 266 N HA 0.615 5.358 4.740 0.006 0.000 0.296 266 N C -0.602 174.885 175.510 -0.039 0.000 1.193 266 N CA 0.019 53.008 53.050 -0.101 0.000 0.773 266 N CB 1.891 40.307 38.487 -0.119 0.000 1.435 266 N HN 0.151 nan 8.380 nan 0.000 0.484 267 c N 1.321 119.913 118.600 -0.014 0.000 2.411 267 c HA 0.631 5.205 4.570 0.006 0.000 0.330 267 c C -0.849 173.331 174.090 0.150 0.000 1.224 267 c CA -0.651 55.846 56.329 0.279 0.000 1.770 267 c CB -0.496 42.251 42.510 0.394 0.000 2.297 267 c HN 0.588 nan 8.230 nan 0.000 0.507 268 Y N 0.706 121.265 120.300 0.432 0.000 2.477 268 Y HA 0.587 5.140 4.550 0.005 0.000 0.347 268 Y C -0.474 175.330 175.900 -0.160 0.000 0.981 268 Y CA -0.910 57.302 58.100 0.186 0.000 1.033 268 Y CB 1.296 39.853 38.460 0.162 0.000 1.245 268 Y HN 0.647 nan 8.280 nan 0.000 0.455 269 F N 4.036 123.636 119.950 -0.583 0.000 2.449 269 F HA 0.664 5.194 4.527 0.005 0.000 0.342 269 F C -1.266 174.219 175.800 -0.526 0.000 1.127 269 F CA -1.276 56.152 58.000 -0.952 0.000 0.975 269 F CB 0.932 38.925 39.000 -1.679 0.000 1.146 269 F HN 0.415 nan 8.300 nan 0.000 0.444 270 M N 5.819 124.744 119.600 -1.125 0.000 2.055 270 M HA 0.261 4.745 4.480 0.006 0.000 0.347 270 M C 0.120 175.636 176.300 -1.306 0.000 1.123 270 M CA -0.250 54.501 55.300 -0.916 0.000 1.035 270 M CB 1.052 33.257 32.600 -0.659 0.000 1.484 270 M HN 0.606 nan 8.290 nan 0.000 0.428 271 S N 2.094 117.088 115.700 -1.177 0.000 2.576 271 S HA 0.164 4.638 4.470 0.006 0.000 0.272 271 S C 0.597 174.908 174.600 -0.481 0.000 1.352 271 S CA -0.194 57.416 58.200 -0.983 0.000 1.021 271 S CB 0.538 62.687 63.200 -1.752 0.000 0.887 271 S HN 0.727 nan 8.310 nan 0.000 0.542 272 N N 0.111 118.682 118.700 -0.216 0.000 2.184 272 N HA 0.186 4.929 4.740 0.006 0.000 0.206 272 N C -0.229 175.426 175.510 0.242 0.000 1.151 272 N CA 0.281 53.346 53.050 0.024 0.000 0.878 272 N CB 0.720 39.193 38.487 -0.024 0.000 1.014 272 N HN 0.755 nan 8.380 nan 0.000 0.512 273 S N -0.650 115.120 115.700 0.117 0.000 2.664 273 S HA 0.476 4.949 4.470 0.006 0.000 0.304 273 S C -0.643 174.005 174.600 0.079 0.000 1.099 273 S CA -0.783 57.501 58.200 0.139 0.000 1.003 273 S CB 1.855 65.212 63.200 0.261 0.000 1.092 273 S HN 0.010 nan 8.310 nan 0.000 0.525 274 Q N 0.835 120.644 119.800 0.014 0.000 2.333 274 Q HA 0.542 4.886 4.340 0.006 0.000 0.268 274 Q C -0.712 175.420 176.000 0.221 0.000 1.007 274 Q CA -0.519 55.270 55.803 -0.023 0.000 0.810 274 Q CB 2.019 30.530 28.738 -0.379 0.000 1.264 274 Q HN 0.592 nan 8.270 nan 0.000 0.452 275 R N 1.014 121.736 120.500 0.369 0.000 2.888 275 R HA 0.366 4.710 4.340 0.006 0.000 0.266 275 R C -0.452 176.050 176.300 0.336 0.000 1.020 275 R CA -1.066 55.161 56.100 0.211 0.000 0.963 275 R CB 1.077 31.345 30.300 -0.052 0.000 1.197 275 R HN 0.678 nan 8.270 nan 0.000 0.481 276 N N -0.720 118.126 118.700 0.244 0.000 2.381 276 N HA -0.057 4.686 4.740 0.006 0.000 0.254 276 N C 0.500 176.079 175.510 0.116 0.000 1.264 276 N CA -0.518 52.746 53.050 0.357 0.000 0.942 276 N CB 0.416 39.038 38.487 0.225 0.000 1.190 276 N HN 0.630 nan 8.380 nan 0.000 0.495 277 W N 0.201 121.231 121.300 -0.449 0.000 2.298 277 W HA -0.250 4.414 4.660 0.005 0.000 0.328 277 W C 2.031 178.242 176.519 -0.514 0.000 1.259 277 W CA 2.209 58.970 57.345 -0.973 0.000 1.251 277 W CB -0.848 27.896 29.460 -1.193 0.000 1.161 277 W HN 0.741 nan 8.180 nan 0.000 0.466 278 H N -0.734 118.236 119.070 -0.166 0.000 2.387 278 H HA -0.163 4.396 4.556 0.005 0.000 0.299 278 H C 1.742 176.879 175.328 -0.318 0.000 1.099 278 H CA 2.210 58.104 56.048 -0.257 0.000 1.315 278 H CB -0.502 29.221 29.762 -0.065 0.000 1.380 278 H HN 0.054 nan 8.280 nan 0.000 0.513 279 D N -0.780 119.539 120.400 -0.135 0.000 2.269 279 D HA -0.059 4.585 4.640 0.006 0.000 0.208 279 D C 2.006 178.049 176.300 -0.429 0.000 0.963 279 D CA 0.754 54.633 54.000 -0.201 0.000 0.864 279 D CB -0.081 40.652 40.800 -0.113 0.000 0.936 279 D HN 0.250 nan 8.370 nan 0.000 0.505 280 S N 0.080 115.432 115.700 -0.580 0.000 2.387 280 S HA 0.012 4.485 4.470 0.006 0.000 0.226 280 S C 2.117 176.256 174.600 -0.767 0.000 1.026 280 S CA 0.221 57.835 58.200 -0.976 0.000 0.972 280 S CB 0.117 62.895 63.200 -0.705 0.000 0.814 280 S HN 0.275 nan 8.310 nan 0.000 0.477 281 I N 1.622 121.801 120.570 -0.653 0.000 2.226 281 I HA -0.193 3.980 4.170 0.006 0.000 0.245 281 I C 2.933 178.863 176.117 -0.310 0.000 1.100 281 I CA 1.665 62.654 61.300 -0.518 0.000 1.374 281 I CB -0.630 36.983 38.000 -0.645 0.000 1.057 281 I HN 0.416 nan 8.210 nan 0.000 0.413 282 T N -0.300 114.092 114.554 -0.270 0.000 2.896 282 T HA -0.003 4.350 4.350 0.006 0.000 0.263 282 T C 1.977 176.597 174.700 -0.134 0.000 1.050 282 T CA 1.006 63.009 62.100 -0.160 0.000 1.140 282 T CB -0.088 68.709 68.868 -0.119 0.000 0.877 282 T HN 0.316 nan 8.240 nan 0.000 0.457 283 A N 0.330 123.025 122.820 -0.208 0.000 1.972 283 A HA -0.012 4.312 4.320 0.006 0.000 0.219 283 A C 2.777 180.366 177.584 0.008 0.000 1.169 283 A CA 1.602 53.570 52.037 -0.115 0.000 0.635 283 A CB -1.380 17.471 19.000 -0.249 0.000 0.810 283 A HN 0.724 nan 8.150 nan 0.000 0.446 284 c N -0.718 117.869 118.600 -0.021 0.000 2.457 284 c HA -0.004 4.569 4.570 0.006 0.000 0.278 284 c C 2.655 176.792 174.090 0.078 0.000 1.309 284 c CA 1.034 57.430 56.329 0.112 0.000 1.735 284 c CB -0.896 41.682 42.510 0.112 0.000 1.992 284 c HN 0.615 nan 8.230 nan 0.000 0.493 285 K N 0.998 121.402 120.400 0.007 0.000 2.097 285 K HA -0.178 4.145 4.320 0.006 0.000 0.206 285 K C 1.736 178.347 176.600 0.018 0.000 1.049 285 K CA 1.327 57.618 56.287 0.006 0.000 0.933 285 K CB -0.285 32.200 32.500 -0.025 0.000 0.717 285 K HN 0.563 nan 8.250 nan 0.000 0.442 286 E N 0.469 120.679 120.200 0.017 0.000 2.233 286 E HA -0.179 4.174 4.350 0.006 0.000 0.199 286 E C 1.298 177.918 176.600 0.033 0.000 1.004 286 E CA 1.549 57.962 56.400 0.022 0.000 0.819 286 E CB 0.019 29.735 29.700 0.028 0.000 0.738 286 E HN 0.260 nan 8.360 nan 0.000 0.478 287 V N -4.019 115.930 119.914 0.059 0.000 3.085 287 V HA 0.476 4.599 4.120 0.006 0.000 0.345 287 V C 0.873 176.986 176.094 0.032 0.000 1.397 287 V CA -0.004 62.328 62.300 0.053 0.000 1.165 287 V CB 0.063 31.963 31.823 0.128 0.000 1.153 287 V HN 0.170 nan 8.190 nan 0.000 0.495 288 G N 0.335 109.153 108.800 0.032 0.000 2.305 288 G HA2 0.019 3.982 3.960 0.006 0.000 0.287 288 G HA3 0.019 3.982 3.960 0.006 0.000 0.287 288 G C 0.253 175.180 174.900 0.046 0.000 1.036 288 G CA 0.702 45.813 45.100 0.019 0.000 0.887 288 G HN 1.614 nan 8.290 nan 0.000 0.505 289 A N -1.183 121.701 122.820 0.108 0.000 2.347 289 A HA 0.959 5.282 4.320 0.006 0.000 0.301 289 A C 0.005 177.658 177.584 0.115 0.000 1.163 289 A CA 0.022 52.158 52.037 0.164 0.000 0.860 289 A CB 1.424 20.650 19.000 0.377 0.000 1.367 289 A HN 0.828 nan 8.150 nan 0.000 0.461 290 Q N 0.144 120.016 119.800 0.119 0.000 2.372 290 Q HA 0.504 4.848 4.340 0.006 0.000 0.273 290 Q C -1.442 174.626 176.000 0.113 0.000 1.078 290 Q CA -0.696 55.154 55.803 0.077 0.000 0.806 290 Q CB 1.672 30.445 28.738 0.058 0.000 1.332 290 Q HN 0.777 nan 8.270 nan 0.000 0.435 291 L N 4.072 125.332 121.223 0.061 0.000 2.584 291 L HA 0.024 4.368 4.340 0.006 0.000 0.272 291 L C 0.219 177.211 176.870 0.204 0.000 1.195 291 L CA 0.170 55.076 54.840 0.110 0.000 0.920 291 L CB 0.688 42.702 42.059 -0.075 0.000 1.173 291 L HN 0.629 nan 8.230 nan 0.000 0.489 292 V N 7.224 127.308 119.914 0.283 0.000 2.699 292 V HA -0.133 3.991 4.120 0.006 0.000 0.296 292 V C 0.142 176.422 176.094 0.310 0.000 1.030 292 V CA 0.364 62.847 62.300 0.304 0.000 1.219 292 V CB 0.539 32.605 31.823 0.405 0.000 0.848 292 V HN 0.431 nan 8.190 nan 0.000 0.468 293 V N 9.205 129.196 119.914 0.129 0.000 2.347 293 V HA 0.415 4.538 4.120 0.006 0.000 0.280 293 V C 0.334 176.162 176.094 -0.443 0.000 1.021 293 V CA -0.474 61.715 62.300 -0.187 0.000 0.847 293 V CB 1.563 33.309 31.823 -0.127 0.000 0.990 293 V HN 0.734 nan 8.190 nan 0.000 0.444 294 I N 5.175 125.203 120.570 -0.902 0.000 2.395 294 I HA 0.323 4.496 4.170 0.006 0.000 0.289 294 I C 0.816 176.769 176.117 -0.274 0.000 1.023 294 I CA -0.205 60.918 61.300 -0.294 0.000 1.350 294 I CB 1.102 39.183 38.000 0.134 0.000 1.409 294 I HN 0.502 nan 8.210 nan 0.000 0.507 295 K N 2.942 123.336 120.400 -0.010 0.000 2.380 295 K HA 0.175 4.499 4.320 0.006 0.000 0.198 295 K C -0.161 176.580 176.600 0.235 0.000 1.070 295 K CA 0.088 56.399 56.287 0.040 0.000 1.040 295 K CB 0.533 33.033 32.500 -0.000 0.000 0.903 295 K HN 0.751 nan 8.250 nan 0.000 0.549 296 S N -2.331 113.540 115.700 0.286 0.000 2.565 296 S HA 0.632 5.105 4.470 0.006 0.000 0.269 296 S C 0.700 175.374 174.600 0.122 0.000 1.153 296 S CA -0.404 57.955 58.200 0.264 0.000 0.835 296 S CB 1.330 64.633 63.200 0.172 0.000 1.122 296 S HN -0.071 nan 8.310 nan 0.000 0.462 297 A N 1.333 124.196 122.820 0.072 0.000 1.908 297 A HA -0.082 4.242 4.320 0.006 0.000 0.218 297 A C 1.739 179.317 177.584 -0.011 0.000 1.181 297 A CA 2.284 54.302 52.037 -0.032 0.000 0.627 297 A CB -1.306 17.734 19.000 0.067 0.000 0.818 297 A HN 0.930 nan 8.150 nan 0.000 0.445 298 E N -0.123 120.125 120.200 0.080 0.000 2.077 298 E HA -0.173 4.180 4.350 0.006 0.000 0.193 298 E C 1.882 178.590 176.600 0.180 0.000 0.989 298 E CA 1.309 57.795 56.400 0.144 0.000 0.800 298 E CB -0.334 29.480 29.700 0.192 0.000 0.746 298 E HN 0.820 nan 8.360 nan 0.000 0.452 299 E N 0.328 120.650 120.200 0.203 0.000 2.110 299 E HA -0.292 4.061 4.350 0.006 0.000 0.193 299 E C 2.068 178.661 176.600 -0.013 0.000 0.988 299 E CA 1.253 57.741 56.400 0.148 0.000 0.804 299 E CB 0.068 29.920 29.700 0.253 0.000 0.745 299 E HN 0.153 nan 8.360 nan 0.000 0.458 300 Q N 1.199 120.962 119.800 -0.061 0.000 2.020 300 Q HA -0.186 4.158 4.340 0.006 0.000 0.202 300 Q C 1.698 177.594 176.000 -0.173 0.000 0.982 300 Q CA 2.197 57.907 55.803 -0.155 0.000 0.838 300 Q CB -0.396 27.973 28.738 -0.616 0.000 0.899 300 Q HN 0.247 nan 8.270 nan 0.000 0.423 301 N N -0.081 118.526 118.700 -0.156 0.000 2.069 301 N HA -0.176 4.567 4.740 0.006 0.000 0.191 301 N C 1.643 177.038 175.510 -0.192 0.000 1.031 301 N CA 1.596 54.571 53.050 -0.126 0.000 0.852 301 N CB -0.735 37.723 38.487 -0.048 0.000 1.018 301 N HN 0.415 nan 8.380 nan 0.000 0.423 302 F N 1.840 121.553 119.950 -0.395 0.000 2.095 302 F HA -0.098 4.432 4.527 0.006 0.000 0.298 302 F C 2.153 177.586 175.800 -0.612 0.000 1.104 302 F CA 1.122 58.756 58.000 -0.610 0.000 1.232 302 F CB -0.330 37.918 39.000 -1.253 0.000 0.987 302 F HN -0.083 nan 8.300 nan 0.000 0.475 303 L N 0.021 120.789 121.223 -0.759 0.000 2.017 303 L HA -0.224 4.119 4.340 0.006 0.000 0.208 303 L C 2.598 178.896 176.870 -0.952 0.000 1.073 303 L CA 1.644 55.940 54.840 -0.907 0.000 0.745 303 L CB -0.962 40.790 42.059 -0.511 0.000 0.894 303 L HN 0.207 nan 8.230 nan 0.000 0.432 304 Q N 0.292 119.751 119.800 -0.568 0.000 2.152 304 Q HA -0.248 4.095 4.340 0.006 0.000 0.206 304 Q C 2.006 177.774 176.000 -0.388 0.000 0.985 304 Q CA 1.722 57.321 55.803 -0.340 0.000 0.863 304 Q CB -0.349 28.364 28.738 -0.042 0.000 0.904 304 Q HN 0.373 nan 8.270 nan 0.000 0.422 305 L N -0.229 120.728 121.223 -0.444 0.000 2.291 305 L HA -0.067 4.277 4.340 0.006 0.000 0.214 305 L C 1.642 178.218 176.870 -0.489 0.000 1.120 305 L CA 1.371 55.971 54.840 -0.399 0.000 0.799 305 L CB -0.146 41.699 42.059 -0.357 0.000 0.925 305 L HN 0.180 nan 8.230 nan 0.000 0.446 306 Q N -1.176 118.212 119.800 -0.686 0.000 2.378 306 Q HA 0.025 4.368 4.340 0.006 0.000 0.205 306 Q C 2.057 177.736 176.000 -0.535 0.000 0.954 306 Q CA 1.082 56.489 55.803 -0.660 0.000 0.901 306 Q CB 0.155 28.392 28.738 -0.834 0.000 0.981 306 Q HN 0.519 nan 8.270 nan 0.000 0.483 307 S N -0.394 115.001 115.700 -0.509 0.000 2.502 307 S HA 0.025 4.498 4.470 0.006 0.000 0.228 307 S C 1.937 176.348 174.600 -0.316 0.000 1.061 307 S CA 0.249 58.210 58.200 -0.397 0.000 0.935 307 S CB 0.186 63.185 63.200 -0.335 0.000 0.809 307 S HN 0.222 nan 8.310 nan 0.000 0.510 308 S N 1.581 117.117 115.700 -0.274 0.000 2.383 308 S HA 0.014 4.487 4.470 0.006 0.000 0.227 308 S C 1.935 176.405 174.600 -0.217 0.000 1.026 308 S CA 0.855 58.927 58.200 -0.213 0.000 0.981 308 S CB -0.099 63.002 63.200 -0.165 0.000 0.818 308 S HN 0.366 nan 8.310 nan 0.000 0.472 309 R N 0.664 121.019 120.500 -0.243 0.000 2.120 309 R HA -0.038 4.306 4.340 0.006 0.000 0.234 309 R C 2.163 178.328 176.300 -0.225 0.000 1.123 309 R CA 1.648 57.616 56.100 -0.220 0.000 0.975 309 R CB -0.201 29.957 30.300 -0.238 0.000 0.866 309 R HN 0.538 nan 8.270 nan 0.000 0.446 310 S N -0.764 114.772 115.700 -0.274 0.000 2.559 310 S HA 0.106 4.579 4.470 0.006 0.000 0.226 310 S C 0.216 174.644 174.600 -0.287 0.000 1.000 310 S CA -0.512 57.517 58.200 -0.286 0.000 0.948 310 S CB 0.321 63.302 63.200 -0.365 0.000 0.870 310 S HN 0.204 nan 8.310 nan 0.000 0.497 311 N N 1.703 120.227 118.700 -0.293 0.000 2.735 311 N HA -0.140 4.604 4.740 0.006 0.000 0.248 311 N C -0.842 174.397 175.510 -0.451 0.000 1.083 311 N CA 0.698 53.545 53.050 -0.338 0.000 0.703 311 N CB -1.206 37.134 38.487 -0.244 0.000 1.005 311 N HN 0.653 nan 8.380 nan 0.000 0.550 312 R N -0.165 120.075 120.500 -0.433 0.000 2.294 312 R HA 0.359 4.702 4.340 0.006 0.000 0.319 312 R C -0.097 176.046 176.300 -0.261 0.000 0.984 312 R CA -0.539 55.354 56.100 -0.345 0.000 0.861 312 R CB 0.611 30.597 30.300 -0.524 0.000 1.104 312 R HN -0.007 nan 8.270 nan 0.000 0.451 313 F N 1.723 121.742 119.950 0.116 0.000 2.466 313 F HA 0.144 4.674 4.527 0.005 0.000 0.363 313 F C 0.635 176.486 175.800 0.085 0.000 1.109 313 F CA 0.197 58.233 58.000 0.060 0.000 1.161 313 F CB 0.957 39.942 39.000 -0.024 0.000 1.117 313 F HN 0.273 nan 8.300 nan 0.000 0.539 314 T N 2.691 117.402 114.554 0.262 0.000 2.824 314 T HA 0.235 4.589 4.350 0.006 0.000 0.282 314 T C -0.569 174.375 174.700 0.407 0.000 0.993 314 T CA -0.810 61.479 62.100 0.314 0.000 0.967 314 T CB 0.734 69.778 68.868 0.294 0.000 0.960 314 T HN 0.414 nan 8.240 nan 0.000 0.441 315 W N 3.876 125.435 121.300 0.431 0.000 2.137 315 W HA 0.488 5.151 4.660 0.006 0.000 0.344 315 W C 0.634 177.375 176.519 0.370 0.000 1.286 315 W CA -0.986 56.594 57.345 0.392 0.000 1.240 315 W CB 0.545 30.272 29.460 0.445 0.000 1.141 315 W HN 0.529 nan 8.180 nan 0.000 0.579 316 M N 0.861 120.804 119.600 0.572 0.000 2.631 316 M HA 0.656 5.139 4.480 0.006 0.000 0.288 316 M C 0.407 176.973 176.300 0.443 0.000 1.260 316 M CA -0.878 54.657 55.300 0.393 0.000 0.842 316 M CB 1.681 34.288 32.600 0.011 0.000 1.743 316 M HN 0.476 nan 8.290 nan 0.000 0.461 317 G N 1.847 110.915 108.800 0.448 0.000 3.263 317 G HA2 0.403 4.366 3.960 0.006 0.000 0.246 317 G HA3 0.403 4.366 3.960 0.006 0.000 0.246 317 G C -0.962 174.225 174.900 0.478 0.000 0.982 317 G CA 0.016 45.390 45.100 0.456 0.000 1.897 317 G HN 0.499 nan 8.290 nan 0.000 0.624 318 L N 1.183 122.556 121.223 0.249 0.000 2.410 318 L HA 0.802 5.145 4.340 0.006 0.000 0.270 318 L C -0.235 176.646 176.870 0.019 0.000 0.983 318 L CA -0.635 54.112 54.840 -0.156 0.000 0.822 318 L CB 2.219 43.772 42.059 -0.844 0.000 1.285 318 L HN 0.197 nan 8.230 nan 0.000 0.409 319 S N 1.628 117.285 115.700 -0.071 0.000 2.643 319 S HA 0.645 5.118 4.470 0.006 0.000 0.270 319 S C -1.112 172.976 174.600 -0.853 0.000 1.166 319 S CA -0.083 57.817 58.200 -0.499 0.000 0.815 319 S CB 1.753 64.433 63.200 -0.867 0.000 1.139 319 S HN 0.723 nan 8.310 nan 0.000 0.472 320 D N 0.031 119.643 120.400 -1.313 0.000 2.692 320 D HA 0.192 4.835 4.640 0.006 0.000 0.290 320 D C 1.008 176.913 176.300 -0.658 0.000 1.455 320 D CA -0.358 52.966 54.000 -1.126 0.000 0.796 320 D CB -0.486 39.240 40.800 -1.789 0.000 1.131 320 D HN 0.423 nan 8.370 nan 0.000 0.467 321 L N 0.413 121.316 121.223 -0.534 0.000 2.042 321 L HA -0.143 4.200 4.340 0.006 0.000 0.210 321 L C 2.504 179.244 176.870 -0.217 0.000 1.076 321 L CA 1.263 55.901 54.840 -0.337 0.000 0.749 321 L CB -0.457 41.436 42.059 -0.278 0.000 0.893 321 L HN 0.197 nan 8.230 nan 0.000 0.432 322 N N 0.115 118.700 118.700 -0.191 0.000 2.142 322 N HA -0.170 4.574 4.740 0.006 0.000 0.186 322 N C 0.824 176.259 175.510 -0.125 0.000 1.023 322 N CA 0.941 53.919 53.050 -0.120 0.000 0.852 322 N CB 0.387 38.824 38.487 -0.083 0.000 0.998 322 N HN 0.231 nan 8.380 nan 0.000 0.424 323 Q N 1.132 120.831 119.800 -0.169 0.000 2.786 323 Q HA 0.172 4.516 4.340 0.006 0.000 0.240 323 Q C -1.590 174.289 176.000 -0.201 0.000 0.928 323 Q CA -0.564 55.152 55.803 -0.145 0.000 0.721 323 Q CB 1.004 29.680 28.738 -0.102 0.000 1.318 323 Q HN 0.023 nan 8.270 nan 0.000 0.474 324 E N 2.504 122.590 120.200 -0.190 0.000 2.829 324 E HA 0.144 4.497 4.350 0.006 0.000 0.264 324 E C 1.096 177.596 176.600 -0.166 0.000 0.922 324 E CA 2.382 58.660 56.400 -0.204 0.000 0.960 324 E CB 0.016 29.639 29.700 -0.128 0.000 0.918 324 E HN 0.866 nan 8.360 nan 0.000 0.497 325 G N 3.396 112.085 108.800 -0.186 0.000 2.212 325 G HA2 -0.285 3.678 3.960 0.006 0.000 0.266 325 G HA3 -0.285 3.678 3.960 0.006 0.000 0.266 325 G C 0.399 175.300 174.900 0.002 0.000 0.978 325 G CA 0.590 45.679 45.100 -0.019 0.000 0.632 325 G HN 0.664 nan 8.290 nan 0.000 0.537 326 T N 1.086 115.541 114.554 -0.164 0.000 3.029 326 T HA 0.444 4.797 4.350 0.006 0.000 0.346 326 T C -0.281 174.312 174.700 -0.178 0.000 1.211 326 T CA -0.405 61.652 62.100 -0.072 0.000 1.009 326 T CB 0.155 68.985 68.868 -0.065 0.000 1.084 326 T HN 0.321 nan 8.240 nan 0.000 0.536 327 W N 2.844 124.151 121.300 0.012 0.000 2.304 327 W HA 0.450 5.113 4.660 0.005 0.000 0.313 327 W C 0.667 177.140 176.519 -0.077 0.000 1.323 327 W CA -0.411 56.919 57.345 -0.025 0.000 1.223 327 W CB 0.516 30.025 29.460 0.081 0.000 1.237 327 W HN 0.447 nan 8.180 nan 0.000 0.535 328 Q N 2.977 122.781 119.800 0.008 0.000 2.345 328 Q HA 0.296 4.639 4.340 0.006 0.000 0.275 328 Q C -1.227 174.750 176.000 -0.037 0.000 1.063 328 Q CA -0.862 54.943 55.803 0.005 0.000 0.819 328 Q CB 1.437 30.197 28.738 0.035 0.000 1.356 328 Q HN 0.521 nan 8.270 nan 0.000 0.418 329 W N 1.954 123.334 121.300 0.132 0.000 2.093 329 W HA 0.145 4.808 4.660 0.005 0.000 0.352 329 W C 1.780 178.371 176.519 0.121 0.000 1.294 329 W CA -0.189 57.235 57.345 0.133 0.000 1.290 329 W CB 0.559 30.081 29.460 0.104 0.000 1.149 329 W HN 0.551 nan 8.180 nan 0.000 0.606 330 V N -0.738 119.412 119.914 0.395 0.000 2.594 330 V HA -0.278 3.846 4.120 0.006 0.000 0.253 330 V C 1.358 177.556 176.094 0.173 0.000 1.069 330 V CA 2.140 64.579 62.300 0.232 0.000 1.082 330 V CB -1.011 30.890 31.823 0.130 0.000 0.680 330 V HN 0.684 nan 8.190 nan 0.000 0.469 331 D N 0.680 121.200 120.400 0.200 0.000 2.352 331 D HA 0.240 4.883 4.640 0.006 0.000 0.232 331 D C 1.645 178.020 176.300 0.125 0.000 1.055 331 D CA 0.754 54.830 54.000 0.126 0.000 0.891 331 D CB -0.154 40.700 40.800 0.090 0.000 0.897 331 D HN 0.839 nan 8.370 nan 0.000 0.529 332 G N -0.191 108.706 108.800 0.161 0.000 2.199 332 G HA2 -0.294 3.670 3.960 0.006 0.000 0.254 332 G HA3 -0.294 3.670 3.960 0.006 0.000 0.254 332 G C 0.421 175.412 174.900 0.151 0.000 0.982 332 G CA 0.362 45.541 45.100 0.132 0.000 0.632 332 G HN 0.864 nan 8.290 nan 0.000 0.529 333 S N 1.529 117.351 115.700 0.203 0.000 2.584 333 S HA 0.688 5.161 4.470 0.006 0.000 0.273 333 S C -1.791 172.991 174.600 0.303 0.000 1.311 333 S CA -0.816 57.509 58.200 0.207 0.000 1.034 333 S CB 2.422 65.717 63.200 0.158 0.000 0.939 333 S HN 0.417 nan 8.310 nan 0.000 0.513 334 P HA 0.239 nan 4.420 nan 0.000 0.277 334 P C -0.610 176.849 177.300 0.266 0.000 1.240 334 P CA -0.742 62.479 63.100 0.202 0.000 0.798 334 P CB 0.583 32.362 31.700 0.131 0.000 0.979 335 L N 2.926 124.280 121.223 0.217 0.000 2.410 335 L HA 0.161 4.504 4.340 0.006 0.000 0.273 335 L C -0.164 176.807 176.870 0.168 0.000 1.152 335 L CA -0.026 54.958 54.840 0.239 0.000 0.855 335 L CB -0.531 41.664 42.059 0.228 0.000 1.129 335 L HN 0.226 nan 8.230 nan 0.000 0.463 336 L N 7.511 128.754 121.223 0.033 0.000 2.395 336 L HA 0.258 4.601 4.340 0.006 0.000 0.269 336 L C -1.261 175.691 176.870 0.137 0.000 1.133 336 L CA -1.547 53.296 54.840 0.004 0.000 0.812 336 L CB 0.541 42.490 42.059 -0.183 0.000 1.125 336 L HN 0.551 nan 8.230 nan 0.000 0.452 337 P HA -0.159 nan 4.420 nan 0.000 0.219 337 P C 1.364 178.764 177.300 0.166 0.000 1.146 337 P CA 1.037 64.224 63.100 0.145 0.000 0.808 337 P CB 0.189 31.952 31.700 0.104 0.000 0.779 338 S N -2.454 113.375 115.700 0.216 0.000 2.603 338 S HA -0.005 4.468 4.470 0.006 0.000 0.229 338 S C 1.389 176.247 174.600 0.430 0.000 0.972 338 S CA 0.551 58.914 58.200 0.273 0.000 0.935 338 S CB -1.463 61.929 63.200 0.320 0.000 0.769 338 S HN 0.178 nan 8.310 nan 0.000 0.536 339 F N 1.105 121.080 119.950 0.041 0.000 2.704 339 F HA 0.384 4.914 4.527 0.006 0.000 0.304 339 F C 2.187 177.817 175.800 -0.282 0.000 1.094 339 F CA -0.550 57.451 58.000 0.002 0.000 1.275 339 F CB 0.201 39.407 39.000 0.342 0.000 1.073 339 F HN 0.163 nan 8.300 nan 0.000 0.586 340 K N 1.831 122.265 120.400 0.058 0.000 2.160 340 K HA -0.275 4.048 4.320 0.006 0.000 0.206 340 K C 1.892 178.429 176.600 -0.106 0.000 1.047 340 K CA 2.098 58.443 56.287 0.096 0.000 0.930 340 K CB -0.160 32.415 32.500 0.124 0.000 0.720 340 K HN 0.480 nan 8.250 nan 0.000 0.450 341 Q N -1.041 118.525 119.800 -0.391 0.000 2.364 341 Q HA -0.172 4.171 4.340 0.006 0.000 0.209 341 Q C 1.117 176.712 176.000 -0.675 0.000 0.977 341 Q CA 1.352 56.845 55.803 -0.517 0.000 0.885 341 Q CB -0.347 28.015 28.738 -0.627 0.000 0.941 341 Q HN 0.509 nan 8.270 nan 0.000 0.464 342 Y N -0.687 119.230 120.300 -0.638 0.000 2.475 342 Y HA 0.056 4.610 4.550 0.006 0.000 0.289 342 Y C 0.399 175.818 175.900 -0.802 0.000 1.121 342 Y CA -0.800 56.700 58.100 -1.000 0.000 1.257 342 Y CB 0.065 37.359 38.460 -1.944 0.000 1.026 342 Y HN 0.081 nan 8.280 nan 0.000 0.555 343 W N 2.358 123.427 121.300 -0.386 0.000 2.170 343 W HA -0.006 4.658 4.660 0.005 0.000 0.342 343 W C 0.431 176.896 176.519 -0.090 0.000 1.294 343 W CA -0.527 56.739 57.345 -0.131 0.000 1.246 343 W CB 0.221 29.620 29.460 -0.100 0.000 1.156 343 W HN -0.068 nan 8.180 nan 0.000 0.572 344 N N 1.982 120.852 118.700 0.284 0.000 2.399 344 N HA 0.065 4.809 4.740 0.006 0.000 0.250 344 N C 0.115 175.691 175.510 0.110 0.000 1.272 344 N CA -0.501 52.642 53.050 0.156 0.000 0.928 344 N CB 0.316 38.901 38.487 0.162 0.000 1.158 344 N HN 0.352 nan 8.380 nan 0.000 0.463 345 R N 0.078 120.614 120.500 0.059 0.000 2.583 345 R HA 0.093 4.437 4.340 0.006 0.000 0.274 345 R C 0.850 177.157 176.300 0.012 0.000 0.998 345 R CA 1.174 57.290 56.100 0.027 0.000 1.081 345 R CB -0.311 29.998 30.300 0.015 0.000 0.940 345 R HN 0.793 nan 8.270 nan 0.000 0.413 346 G N 2.403 111.192 108.800 -0.019 0.000 2.184 346 G HA2 -0.226 3.737 3.960 0.006 0.000 0.264 346 G HA3 -0.226 3.737 3.960 0.006 0.000 0.264 346 G C -0.383 174.463 174.900 -0.091 0.000 0.975 346 G CA 0.454 45.527 45.100 -0.045 0.000 0.642 346 G HN 0.621 nan 8.290 nan 0.000 0.536 347 E N 0.850 120.985 120.200 -0.109 0.000 2.212 347 E HA 0.528 4.881 4.350 0.006 0.000 0.270 347 E C -2.412 173.769 176.600 -0.698 0.000 0.956 347 E CA -2.021 54.225 56.400 -0.257 0.000 0.825 347 E CB 1.996 31.679 29.700 -0.027 0.000 1.167 347 E HN 0.244 nan 8.360 nan 0.000 0.400 348 P HA 0.174 nan 4.420 nan 0.000 0.284 348 P C -0.146 176.947 177.300 -0.345 0.000 1.253 348 P CA -0.325 62.276 63.100 -0.832 0.000 0.800 348 P CB 0.707 31.720 31.700 -1.146 0.000 0.961 349 N N 0.954 119.553 118.700 -0.169 0.000 2.177 349 N HA -0.039 4.704 4.740 0.006 0.000 0.218 349 N C 0.516 176.005 175.510 -0.035 0.000 1.182 349 N CA -0.471 52.526 53.050 -0.089 0.000 0.882 349 N CB -1.036 37.410 38.487 -0.068 0.000 1.052 349 N HN 0.238 nan 8.380 nan 0.000 0.519 350 N N 0.189 118.888 118.700 -0.001 0.000 2.677 350 N HA -0.184 4.560 4.740 0.006 0.000 0.249 350 N C -1.213 174.298 175.510 0.001 0.000 1.073 350 N CA 0.524 53.585 53.050 0.018 0.000 0.737 350 N CB -1.405 37.087 38.487 0.008 0.000 0.999 350 N HN 0.224 nan 8.380 nan 0.000 0.543 351 V N 0.163 120.077 119.914 -0.000 0.000 2.434 351 V HA 0.306 4.429 4.120 0.006 0.000 0.281 351 V C 1.819 177.913 176.094 -0.000 0.000 1.005 351 V CA 0.798 63.095 62.300 -0.005 0.000 1.089 351 V CB 0.141 31.960 31.823 -0.007 0.000 0.978 351 V HN 0.654 nan 8.190 nan 0.000 0.474 352 G N 3.759 112.556 108.800 -0.005 0.000 2.153 352 G HA2 -0.260 3.703 3.960 0.006 0.000 0.252 352 G HA3 -0.260 3.703 3.960 0.006 0.000 0.252 352 G C 0.082 174.980 174.900 -0.003 0.000 0.994 352 G CA 0.391 45.488 45.100 -0.004 0.000 0.698 352 G HN 1.267 nan 8.290 nan 0.000 0.521 353 E N -0.628 119.568 120.200 -0.006 0.000 6.253 353 E HA -0.116 4.238 4.350 0.006 0.000 0.182 353 E C -0.170 176.428 176.600 -0.002 0.000 1.242 353 E CA 1.304 57.695 56.400 -0.015 0.000 1.417 353 E CB -1.287 28.398 29.700 -0.026 0.000 0.969 353 E HN 0.797 nan 8.360 nan 0.000 0.317 354 E N 2.683 122.893 120.200 0.017 0.000 2.155 354 E HA 0.330 4.683 4.350 0.006 0.000 0.264 354 E C -0.340 176.288 176.600 0.047 0.000 0.886 354 E CA -0.712 55.725 56.400 0.061 0.000 0.752 354 E CB 1.125 30.890 29.700 0.108 0.000 1.133 354 E HN 0.239 nan 8.360 nan 0.000 0.414 355 D N 1.131 121.494 120.400 -0.062 0.000 2.469 355 D HA 0.116 4.760 4.640 0.006 0.000 0.213 355 D C -0.366 175.693 176.300 -0.401 0.000 1.135 355 D CA 0.143 53.963 54.000 -0.299 0.000 0.834 355 D CB 0.455 41.030 40.800 -0.375 0.000 1.009 355 D HN 0.234 nan 8.370 nan 0.000 0.507 356 c N 1.207 119.708 118.600 -0.166 0.000 2.507 356 c HA 0.873 5.446 4.570 0.006 0.000 0.319 356 c C 0.429 174.706 174.090 0.312 0.000 1.208 356 c CA -1.040 55.090 56.329 -0.331 0.000 1.619 356 c CB 1.156 42.978 42.510 -1.146 0.000 2.230 356 c HN 0.296 nan 8.230 nan 0.000 0.492 357 A N 2.466 125.458 122.820 0.287 0.000 2.303 357 A HA 0.796 5.119 4.320 0.006 0.000 0.317 357 A C -0.330 177.377 177.584 0.205 0.000 1.149 357 A CA -0.319 51.809 52.037 0.152 0.000 0.822 357 A CB 0.526 19.336 19.000 -0.316 0.000 1.131 357 A HN 0.947 nan 8.150 nan 0.000 0.493 358 E N 0.357 120.585 120.200 0.048 0.000 2.429 358 E HA 0.628 4.982 4.350 0.006 0.000 0.276 358 E C -1.681 174.845 176.600 -0.123 0.000 0.953 358 E CA -0.762 55.660 56.400 0.037 0.000 0.787 358 E CB 1.017 30.753 29.700 0.060 0.000 1.307 358 E HN 0.356 nan 8.360 nan 0.000 0.458 359 F N 1.192 121.209 119.950 0.111 0.000 2.420 359 F HA 0.420 4.950 4.527 0.006 0.000 0.352 359 F C 0.405 176.303 175.800 0.165 0.000 1.108 359 F CA -0.072 58.009 58.000 0.134 0.000 1.162 359 F CB 1.785 40.815 39.000 0.048 0.000 1.118 359 F HN 0.361 nan 8.300 nan 0.000 0.510 360 S N 2.884 118.799 115.700 0.358 0.000 2.736 360 S HA 0.616 5.090 4.470 0.006 0.000 0.285 360 S C 0.182 174.915 174.600 0.221 0.000 1.163 360 S CA 0.101 58.509 58.200 0.346 0.000 1.025 360 S CB 0.570 64.046 63.200 0.461 0.000 1.030 360 S HN 1.234 nan 8.310 nan 0.000 0.486 361 G N 5.404 114.252 108.800 0.080 0.000 2.565 361 G HA2 -0.320 3.643 3.960 0.006 0.000 0.295 361 G HA3 -0.320 3.643 3.960 0.006 0.000 0.295 361 G C 0.551 175.482 174.900 0.051 0.000 1.165 361 G CA 0.544 45.673 45.100 0.048 0.000 0.977 361 G HN 0.698 nan 8.290 nan 0.000 0.546 362 N N 2.489 121.229 118.700 0.066 0.000 2.325 362 N HA 0.265 5.008 4.740 0.006 0.000 0.182 362 N C 1.022 176.587 175.510 0.091 0.000 1.088 362 N CA 1.373 54.454 53.050 0.052 0.000 0.879 362 N CB 1.007 39.509 38.487 0.025 0.000 0.983 362 N HN 0.919 nan 8.380 nan 0.000 0.471 363 G N -0.754 108.132 108.800 0.143 0.000 3.107 363 G HA2 0.442 4.405 3.960 0.006 0.000 0.233 363 G HA3 0.442 4.405 3.960 0.006 0.000 0.233 363 G C -1.575 173.536 174.900 0.352 0.000 1.168 363 G CA -0.461 44.725 45.100 0.143 0.000 0.801 363 G HN -0.025 nan 8.290 nan 0.000 0.605 364 W N 0.128 121.455 121.300 0.047 0.000 2.516 364 W HA 0.723 5.386 4.660 0.006 0.000 0.343 364 W C -0.161 176.498 176.519 0.233 0.000 1.094 364 W CA -1.267 56.071 57.345 -0.012 0.000 1.250 364 W CB 1.173 30.392 29.460 -0.401 0.000 1.308 364 W HN 0.547 nan 8.180 nan 0.000 0.588 365 N N 1.131 120.101 118.700 0.451 0.000 2.277 365 N HA 0.242 4.986 4.740 0.006 0.000 0.286 365 N C -1.670 174.042 175.510 0.337 0.000 1.140 365 N CA -0.506 52.762 53.050 0.364 0.000 0.799 365 N CB 1.650 40.269 38.487 0.220 0.000 1.596 365 N HN 0.328 nan 8.380 nan 0.000 0.473 366 D N 0.780 121.325 120.400 0.241 0.000 2.175 366 D HA 0.431 5.075 4.640 0.006 0.000 0.248 366 D C -0.929 175.496 176.300 0.210 0.000 1.047 366 D CA -0.069 54.093 54.000 0.270 0.000 0.883 366 D CB 1.710 42.659 40.800 0.249 0.000 1.180 366 D HN 0.434 nan 8.370 nan 0.000 0.438 367 D N 0.140 120.703 120.400 0.272 0.000 2.626 367 D HA 0.241 4.884 4.640 0.006 0.000 0.278 367 D C -1.045 175.419 176.300 0.274 0.000 1.211 367 D CA -0.636 53.492 54.000 0.212 0.000 0.903 367 D CB 1.727 42.607 40.800 0.133 0.000 1.408 367 D HN 0.076 nan 8.370 nan 0.000 0.454 368 K N 0.528 121.059 120.400 0.217 0.000 2.412 368 K HA 0.145 4.468 4.320 0.006 0.000 0.284 368 K C 1.012 177.803 176.600 0.319 0.000 1.046 368 K CA 0.014 56.414 56.287 0.188 0.000 0.999 368 K CB 0.100 32.675 32.500 0.125 0.000 0.941 368 K HN 0.318 nan 8.250 nan 0.000 0.474 369 c N 1.912 120.581 118.600 0.116 0.000 2.419 369 c HA -0.125 4.448 4.570 0.006 0.000 0.283 369 c C 1.721 175.921 174.090 0.182 0.000 1.373 369 c CA 1.038 57.358 56.329 -0.015 0.000 1.781 369 c CB -1.714 40.695 42.510 -0.168 0.000 1.886 369 c HN 0.975 nan 8.230 nan 0.000 0.520 370 N N 0.207 119.021 118.700 0.189 0.000 2.467 370 N HA 0.057 4.800 4.740 0.006 0.000 0.184 370 N C 0.240 175.889 175.510 0.231 0.000 1.106 370 N CA 0.080 53.236 53.050 0.176 0.000 0.892 370 N CB -0.105 38.442 38.487 0.100 0.000 0.969 370 N HN 0.448 nan 8.380 nan 0.000 0.454 371 L N 0.918 122.345 121.223 0.339 0.000 2.439 371 L HA 0.427 4.770 4.340 0.006 0.000 0.261 371 L C 0.339 177.433 176.870 0.375 0.000 1.153 371 L CA -1.047 53.963 54.840 0.284 0.000 0.808 371 L CB 0.927 43.104 42.059 0.196 0.000 1.126 371 L HN 0.106 nan 8.230 nan 0.000 0.460 372 A N 3.049 125.988 122.820 0.199 0.000 2.301 372 A HA 0.643 4.966 4.320 0.006 0.000 0.298 372 A C -0.422 177.178 177.584 0.026 0.000 1.185 372 A CA -0.391 51.756 52.037 0.183 0.000 0.830 372 A CB 0.419 19.473 19.000 0.090 0.000 1.112 372 A HN 0.776 nan 8.150 nan 0.000 0.508 373 K N 0.963 121.381 120.400 0.031 0.000 2.499 373 K HA 0.546 4.869 4.320 0.006 0.000 0.277 373 K C -1.259 175.342 176.600 0.002 0.000 1.025 373 K CA -0.667 55.485 56.287 -0.224 0.000 0.900 373 K CB 1.348 33.391 32.500 -0.762 0.000 1.494 373 K HN 0.545 nan 8.250 nan 0.000 0.442 374 F N 0.524 120.549 119.950 0.125 0.000 2.390 374 F HA 0.404 4.934 4.527 0.005 0.000 0.307 374 F C 0.270 176.292 175.800 0.370 0.000 1.227 374 F CA 0.335 58.427 58.000 0.153 0.000 1.179 374 F CB 0.522 39.484 39.000 -0.063 0.000 1.280 374 F HN 0.586 nan 8.300 nan 0.000 0.548 375 W N -0.173 121.337 121.300 0.350 0.000 3.025 375 W HA 0.769 5.432 4.660 0.005 0.000 0.343 375 W C -2.600 174.043 176.519 0.207 0.000 1.246 375 W CA -1.379 56.163 57.345 0.327 0.000 1.178 375 W CB 0.557 30.227 29.460 0.350 0.000 1.463 375 W HN 0.274 nan 8.180 nan 0.000 0.578 376 I N 2.829 123.651 120.570 0.421 0.000 2.466 376 I HA 0.390 4.563 4.170 0.006 0.000 0.289 376 I C -0.698 175.649 176.117 0.385 0.000 1.026 376 I CA -0.676 60.763 61.300 0.231 0.000 1.078 376 I CB 1.528 39.631 38.000 0.172 0.000 1.249 376 I HN 0.491 nan 8.210 nan 0.000 0.429 377 c N 5.299 124.079 118.600 0.301 0.000 2.365 377 c HA 0.553 5.126 4.570 0.006 0.000 0.351 377 c C 0.182 174.385 174.090 0.189 0.000 1.240 377 c CA -0.592 55.910 56.329 0.289 0.000 2.062 377 c CB 1.059 43.757 42.510 0.313 0.000 2.387 377 c HN 0.695 nan 8.230 nan 0.000 0.537 378 K N 2.761 123.262 120.400 0.168 0.000 2.422 378 K HA 0.702 5.025 4.320 0.006 0.000 0.251 378 K C -1.244 175.385 176.600 0.050 0.000 0.933 378 K CA -0.363 55.900 56.287 -0.040 0.000 0.798 378 K CB 1.482 33.892 32.500 -0.151 0.000 1.238 378 K HN 0.954 nan 8.250 nan 0.000 0.428 379 K N 0.303 120.700 120.400 -0.006 0.000 2.610 379 K HA 0.196 4.520 4.320 0.006 0.000 0.278 379 K C -1.104 175.476 176.600 -0.034 0.000 0.964 379 K CA -0.837 55.455 56.287 0.008 0.000 0.859 379 K CB 1.088 33.617 32.500 0.048 0.000 1.434 379 K HN 0.614 nan 8.250 nan 0.000 0.410 380 S N 0.880 116.565 115.700 -0.026 0.000 2.563 380 S HA 0.347 4.820 4.470 0.006 0.000 0.284 380 S C 0.537 175.148 174.600 0.018 0.000 1.331 380 S CA -0.249 57.947 58.200 -0.007 0.000 1.047 380 S CB 0.598 63.797 63.200 -0.003 0.000 0.859 380 S HN 0.810 nan 8.310 nan 0.000 0.514 381 A N 2.224 125.093 122.820 0.083 0.000 2.304 381 A HA 0.744 5.067 4.320 0.006 0.000 0.271 381 A C 0.801 178.429 177.584 0.073 0.000 1.091 381 A CA -0.330 51.793 52.037 0.144 0.000 0.812 381 A CB -0.159 19.075 19.000 0.389 0.000 1.056 381 A HN 1.545 nan 8.150 nan 0.000 0.489 382 A N 0.000 122.842 122.820 0.037 0.000 2.254 382 A HA 0.000 4.323 4.320 0.006 0.000 0.244 382 A CA 0.000 52.038 52.037 0.002 0.000 0.836 382 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486