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_J 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 0.000 177.347 177.300 0.079 0.000 1.155 255 P CA 0.000 63.117 63.100 0.029 0.000 0.800 255 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 256 c N 1.780 120.436 118.600 0.093 0.000 2.614 256 c HA 0.727 5.300 4.570 0.005 0.000 0.320 256 c C -2.182 171.906 174.090 -0.004 0.000 1.200 256 c CA -0.984 55.400 56.329 0.091 0.000 1.700 256 c CB 1.656 44.327 42.510 0.267 0.000 2.275 256 c HN 0.226 nan 8.230 nan 0.000 0.492 257 P HA 0.034 nan 4.420 nan 0.000 0.272 257 P C -0.795 176.568 177.300 0.105 0.000 1.254 257 P CA -0.340 62.605 63.100 -0.259 0.000 0.795 257 P CB 0.343 31.485 31.700 -0.930 0.000 1.022 258 W N 1.611 122.940 121.300 0.049 0.000 2.223 258 W HA 0.021 4.684 4.660 0.005 0.000 0.334 258 W C 0.638 177.376 176.519 0.365 0.000 1.334 258 W CA 0.601 58.048 57.345 0.170 0.000 1.246 258 W CB -0.240 29.292 29.460 0.120 0.000 1.184 258 W HN 0.461 nan 8.180 nan 0.000 0.563 259 E N 2.685 122.567 120.200 -0.529 0.000 2.539 259 E HA -0.276 4.077 4.350 0.005 0.000 0.253 259 E C -1.087 175.547 176.600 0.057 0.000 1.145 259 E CA 1.211 57.317 56.400 -0.490 0.000 0.738 259 E CB -1.614 27.460 29.700 -1.042 0.000 1.308 259 E HN 0.486 nan 8.360 nan 0.000 0.409 260 W N -0.358 120.932 121.300 -0.017 0.000 2.578 260 W HA 0.380 5.043 4.660 0.006 0.000 0.346 260 W C 0.613 177.207 176.519 0.125 0.000 1.075 260 W CA -0.273 57.147 57.345 0.126 0.000 1.233 260 W CB 1.200 30.766 29.460 0.177 0.000 1.358 260 W HN -0.306 nan 8.180 nan 0.000 0.574 261 T N 3.314 118.088 114.554 0.367 0.000 2.829 261 T HA 0.354 4.707 4.350 0.005 0.000 0.282 261 T C -1.122 173.869 174.700 0.486 0.000 0.990 261 T CA -0.358 61.959 62.100 0.362 0.000 1.028 261 T CB 0.444 69.494 68.868 0.304 0.000 0.951 261 T HN 0.170 nan 8.240 nan 0.000 0.460 262 F N 3.851 123.970 119.950 0.282 0.000 2.404 262 F HA 0.673 5.204 4.527 0.005 0.000 0.339 262 F C -1.079 174.872 175.800 0.251 0.000 1.105 262 F CA -1.243 56.901 58.000 0.241 0.000 1.087 262 F CB 0.657 39.735 39.000 0.130 0.000 1.143 262 F HN 0.527 nan 8.300 nan 0.000 0.491 263 F N 6.016 125.626 119.950 -0.568 0.000 2.915 263 F HA 0.256 4.786 4.527 0.006 0.000 0.350 263 F C -0.965 174.474 175.800 -0.600 0.000 1.248 263 F CA -0.640 57.059 58.000 -0.502 0.000 1.084 263 F CB 0.971 39.507 39.000 -0.773 0.000 1.391 263 F HN 0.656 nan 8.300 nan 0.000 0.548 264 Q N 4.750 123.985 119.800 -0.942 0.000 2.397 264 Q HA -0.185 4.158 4.340 0.005 0.000 0.362 264 Q C 1.146 176.848 176.000 -0.497 0.000 1.324 264 Q CA 1.191 56.620 55.803 -0.623 0.000 1.063 264 Q CB -1.421 26.899 28.738 -0.697 0.000 1.185 264 Q HN 1.519 nan 8.270 nan 0.000 0.305 265 G N 0.592 109.089 108.800 -0.505 0.000 2.328 265 G HA2 -0.331 3.632 3.960 0.005 0.000 0.256 265 G HA3 -0.331 3.632 3.960 0.005 0.000 0.256 265 G C 0.144 174.840 174.900 -0.341 0.000 1.014 265 G CA 0.501 45.450 45.100 -0.251 0.000 0.620 265 G HN 0.552 nan 8.290 nan 0.000 0.530 266 N N -0.597 117.779 118.700 -0.539 0.000 2.402 266 N HA 0.633 5.376 4.740 0.005 0.000 0.294 266 N C -0.848 174.374 175.510 -0.479 0.000 1.203 266 N CA 0.156 52.932 53.050 -0.457 0.000 0.838 266 N CB 1.790 39.955 38.487 -0.538 0.000 1.306 266 N HN 0.203 nan 8.380 nan 0.000 0.510 267 c N 1.714 120.142 118.600 -0.287 0.000 2.340 267 c HA 0.537 5.110 4.570 0.005 0.000 0.323 267 c C -0.791 173.434 174.090 0.226 0.000 1.260 267 c CA -0.853 55.552 56.329 0.126 0.000 1.464 267 c CB -1.162 41.540 42.510 0.321 0.000 2.156 267 c HN 0.561 nan 8.230 nan 0.000 0.476 268 Y N 1.322 121.842 120.300 0.367 0.000 2.487 268 Y HA 0.682 5.235 4.550 0.005 0.000 0.337 268 Y C -0.276 175.482 175.900 -0.236 0.000 1.076 268 Y CA -1.135 57.049 58.100 0.139 0.000 1.115 268 Y CB 0.942 39.468 38.460 0.109 0.000 1.235 268 Y HN 0.647 nan 8.280 nan 0.000 0.468 269 F N 2.935 122.520 119.950 -0.609 0.000 2.507 269 F HA 0.686 5.216 4.527 0.005 0.000 0.325 269 F C -1.466 174.011 175.800 -0.538 0.000 1.116 269 F CA -1.354 56.058 58.000 -0.981 0.000 0.930 269 F CB 1.150 39.132 39.000 -1.696 0.000 1.146 269 F HN 0.373 nan 8.300 nan 0.000 0.447 270 M N 5.443 124.257 119.600 -1.310 0.000 2.101 270 M HA 0.301 4.784 4.480 0.005 0.000 0.340 270 M C -0.064 175.385 176.300 -1.418 0.000 1.057 270 M CA -0.472 54.202 55.300 -1.045 0.000 0.984 270 M CB 1.410 33.576 32.600 -0.724 0.000 1.560 270 M HN 0.591 nan 8.290 nan 0.000 0.435 271 S N 2.145 117.128 115.700 -1.195 0.000 2.584 271 S HA 0.252 4.725 4.470 0.005 0.000 0.270 271 S C 0.482 174.829 174.600 -0.422 0.000 1.346 271 S CA -0.273 57.342 58.200 -0.974 0.000 1.018 271 S CB 0.568 62.687 63.200 -1.802 0.000 0.899 271 S HN 0.737 nan 8.310 nan 0.000 0.542 272 N N 0.203 118.785 118.700 -0.197 0.000 2.250 272 N HA 0.148 4.891 4.740 0.005 0.000 0.190 272 N C -0.226 175.385 175.510 0.168 0.000 1.116 272 N CA 0.277 53.355 53.050 0.047 0.000 0.881 272 N CB 0.507 38.995 38.487 0.001 0.000 1.006 272 N HN 0.742 nan 8.380 nan 0.000 0.491 273 S N -0.164 115.535 115.700 -0.002 0.000 2.608 273 S HA 0.425 4.898 4.470 0.005 0.000 0.291 273 S C -0.527 174.037 174.600 -0.061 0.000 1.146 273 S CA -0.885 57.326 58.200 0.017 0.000 1.043 273 S CB 1.632 64.944 63.200 0.187 0.000 1.037 273 S HN 0.031 nan 8.310 nan 0.000 0.520 274 Q N 1.210 120.949 119.800 -0.103 0.000 2.333 274 Q HA 0.534 4.877 4.340 0.005 0.000 0.265 274 Q C -0.638 175.488 176.000 0.210 0.000 0.989 274 Q CA -0.453 55.294 55.803 -0.094 0.000 0.842 274 Q CB 1.822 30.309 28.738 -0.419 0.000 1.262 274 Q HN 0.580 nan 8.270 nan 0.000 0.451 275 R N 1.185 121.924 120.500 0.398 0.000 2.854 275 R HA 0.313 4.656 4.340 0.005 0.000 0.271 275 R C -0.425 176.090 176.300 0.359 0.000 0.994 275 R CA -1.038 55.210 56.100 0.247 0.000 0.945 275 R CB 1.209 31.505 30.300 -0.008 0.000 1.194 275 R HN 0.706 nan 8.270 nan 0.000 0.476 276 N N -0.521 118.322 118.700 0.238 0.000 2.371 276 N HA -0.095 4.648 4.740 0.005 0.000 0.243 276 N C 0.570 176.118 175.510 0.062 0.000 1.287 276 N CA -0.368 52.856 53.050 0.291 0.000 0.911 276 N CB 0.469 39.054 38.487 0.164 0.000 1.142 276 N HN 0.658 nan 8.380 nan 0.000 0.451 277 W N 0.467 121.464 121.300 -0.505 0.000 2.304 277 W HA -0.260 4.402 4.660 0.004 0.000 0.315 277 W C 1.738 178.010 176.519 -0.411 0.000 1.233 277 W CA 2.193 59.000 57.345 -0.897 0.000 1.261 277 W CB -0.514 28.300 29.460 -1.076 0.000 1.150 277 W HN 0.734 nan 8.180 nan 0.000 0.494 278 H N -0.641 118.332 119.070 -0.162 0.000 2.270 278 H HA -0.136 4.424 4.556 0.006 0.000 0.299 278 H C 1.811 176.962 175.328 -0.296 0.000 1.077 278 H CA 2.059 57.977 56.048 -0.216 0.000 1.294 278 H CB -0.948 28.777 29.762 -0.061 0.000 1.371 278 H HN -0.018 nan 8.280 nan 0.000 0.491 279 D N -0.224 120.132 120.400 -0.073 0.000 2.265 279 D HA -0.094 4.549 4.640 0.005 0.000 0.208 279 D C 1.850 177.925 176.300 -0.375 0.000 0.977 279 D CA 1.013 54.916 54.000 -0.161 0.000 0.871 279 D CB -0.237 40.512 40.800 -0.086 0.000 0.925 279 D HN 0.250 nan 8.370 nan 0.000 0.485 280 S N -0.352 115.044 115.700 -0.506 0.000 2.470 280 S HA 0.080 4.553 4.470 0.005 0.000 0.225 280 S C 2.024 176.159 174.600 -0.775 0.000 1.006 280 S CA 0.041 57.699 58.200 -0.904 0.000 0.934 280 S CB 0.280 63.084 63.200 -0.661 0.000 0.778 280 S HN 0.277 nan 8.310 nan 0.000 0.517 281 I N 1.775 121.979 120.570 -0.610 0.000 2.333 281 I HA -0.130 4.043 4.170 0.005 0.000 0.246 281 I C 2.838 178.765 176.117 -0.317 0.000 1.106 281 I CA 1.476 62.473 61.300 -0.505 0.000 1.411 281 I CB -0.703 36.938 38.000 -0.598 0.000 1.082 281 I HN 0.372 nan 8.210 nan 0.000 0.420 282 T N -0.655 113.739 114.554 -0.266 0.000 2.867 282 T HA -0.049 4.304 4.350 0.005 0.000 0.268 282 T C 1.964 176.578 174.700 -0.144 0.000 1.057 282 T CA 0.935 62.937 62.100 -0.164 0.000 1.136 282 T CB -0.352 68.445 68.868 -0.119 0.000 0.874 282 T HN 0.302 nan 8.240 nan 0.000 0.466 283 A N 0.607 123.292 122.820 -0.225 0.000 1.898 283 A HA 0.005 4.329 4.320 0.005 0.000 0.216 283 A C 2.740 180.313 177.584 -0.018 0.000 1.181 283 A CA 1.402 53.354 52.037 -0.141 0.000 0.620 283 A CB -1.347 17.464 19.000 -0.315 0.000 0.819 283 A HN 0.703 nan 8.150 nan 0.000 0.442 284 c N -0.711 117.856 118.600 -0.054 0.000 2.457 284 c HA -0.004 4.569 4.570 0.005 0.000 0.278 284 c C 2.654 176.775 174.090 0.051 0.000 1.309 284 c CA 0.999 57.377 56.329 0.082 0.000 1.735 284 c CB -0.978 41.582 42.510 0.083 0.000 1.992 284 c HN 0.603 nan 8.230 nan 0.000 0.493 285 K N 1.011 121.401 120.400 -0.016 0.000 2.063 285 K HA -0.197 4.126 4.320 0.005 0.000 0.208 285 K C 1.801 178.403 176.600 0.004 0.000 1.048 285 K CA 1.493 57.772 56.287 -0.013 0.000 0.928 285 K CB -0.282 32.192 32.500 -0.043 0.000 0.713 285 K HN 0.587 nan 8.250 nan 0.000 0.442 286 E N 0.371 120.574 120.200 0.005 0.000 2.219 286 E HA -0.169 4.184 4.350 0.005 0.000 0.198 286 E C 1.154 177.769 176.600 0.026 0.000 0.998 286 E CA 1.415 57.824 56.400 0.014 0.000 0.818 286 E CB 0.014 29.726 29.700 0.020 0.000 0.741 286 E HN 0.241 nan 8.360 nan 0.000 0.477 287 V N -3.231 116.713 119.914 0.050 0.000 2.940 287 V HA 0.490 4.613 4.120 0.005 0.000 0.366 287 V C 0.678 176.791 176.094 0.031 0.000 1.353 287 V CA -0.028 62.299 62.300 0.046 0.000 1.232 287 V CB -0.044 31.842 31.823 0.105 0.000 1.278 287 V HN 0.161 nan 8.190 nan 0.000 0.546 288 G N 0.421 109.233 108.800 0.020 0.000 2.395 288 G HA2 0.086 4.049 3.960 0.005 0.000 0.300 288 G HA3 0.086 4.049 3.960 0.005 0.000 0.300 288 G C 0.229 175.150 174.900 0.035 0.000 0.998 288 G CA 0.744 45.850 45.100 0.009 0.000 1.046 288 G HN 1.891 nan 8.290 nan 0.000 0.513 289 A N -0.864 122.003 122.820 0.079 0.000 2.527 289 A HA 0.925 5.248 4.320 0.005 0.000 0.293 289 A C -0.304 177.337 177.584 0.096 0.000 1.117 289 A CA -0.171 51.946 52.037 0.133 0.000 0.723 289 A CB 1.628 20.805 19.000 0.296 0.000 1.313 289 A HN 0.769 nan 8.150 nan 0.000 0.411 290 Q N 0.594 120.454 119.800 0.100 0.000 2.365 290 Q HA 0.540 4.883 4.340 0.005 0.000 0.269 290 Q C -1.252 174.807 176.000 0.098 0.000 1.061 290 Q CA -0.729 55.110 55.803 0.059 0.000 0.816 290 Q CB 1.702 30.464 28.738 0.040 0.000 1.325 290 Q HN 0.817 nan 8.270 nan 0.000 0.446 291 L N 4.755 126.003 121.223 0.041 0.000 2.700 291 L HA 0.011 4.354 4.340 0.005 0.000 0.272 291 L C 0.108 177.082 176.870 0.173 0.000 1.176 291 L CA 0.045 54.940 54.840 0.092 0.000 0.961 291 L CB 0.397 42.399 42.059 -0.095 0.000 1.249 291 L HN 0.650 nan 8.230 nan 0.000 0.487 292 V N 6.746 126.811 119.914 0.252 0.000 2.971 292 V HA -0.186 3.937 4.120 0.005 0.000 0.289 292 V C -0.044 176.170 176.094 0.200 0.000 1.298 292 V CA 0.633 63.089 62.300 0.259 0.000 1.374 292 V CB 0.322 32.349 31.823 0.339 0.000 0.823 292 V HN 0.465 nan 8.190 nan 0.000 0.473 293 V N 9.107 129.037 119.914 0.026 0.000 2.376 293 V HA 0.414 4.537 4.120 0.005 0.000 0.287 293 V C 0.280 175.998 176.094 -0.627 0.000 1.015 293 V CA -0.546 61.552 62.300 -0.336 0.000 0.834 293 V CB 1.561 33.262 31.823 -0.203 0.000 1.001 293 V HN 0.750 nan 8.190 nan 0.000 0.428 294 I N 4.587 124.514 120.570 -1.073 0.000 2.556 294 I HA 0.194 4.367 4.170 0.005 0.000 0.284 294 I C 0.960 176.711 176.117 -0.609 0.000 1.114 294 I CA 0.079 61.016 61.300 -0.605 0.000 1.418 294 I CB 0.730 38.508 38.000 -0.370 0.000 1.394 294 I HN 0.541 nan 8.210 nan 0.000 0.552 295 K N 3.134 123.458 120.400 -0.127 0.000 2.402 295 K HA 0.161 4.484 4.320 0.005 0.000 0.203 295 K C -0.211 176.574 176.600 0.308 0.000 1.077 295 K CA 0.022 56.343 56.287 0.057 0.000 1.051 295 K CB 0.536 33.045 32.500 0.014 0.000 0.907 295 K HN 0.776 nan 8.250 nan 0.000 0.554 296 S N -2.480 113.445 115.700 0.375 0.000 2.615 296 S HA 0.657 5.130 4.470 0.005 0.000 0.269 296 S C 0.699 175.546 174.600 0.411 0.000 1.161 296 S CA -0.438 57.969 58.200 0.345 0.000 0.817 296 S CB 1.216 64.541 63.200 0.208 0.000 1.131 296 S HN -0.088 nan 8.310 nan 0.000 0.467 297 A N 1.194 124.183 122.820 0.283 0.000 1.858 297 A HA -0.003 4.320 4.320 0.005 0.000 0.216 297 A C 1.821 179.542 177.584 0.228 0.000 1.190 297 A CA 2.128 54.335 52.037 0.284 0.000 0.617 297 A CB -1.540 17.578 19.000 0.195 0.000 0.827 297 A HN 0.915 nan 8.150 nan 0.000 0.443 298 E N -0.071 120.259 120.200 0.217 0.000 2.048 298 E HA -0.257 4.096 4.350 0.005 0.000 0.202 298 E C 1.883 178.640 176.600 0.261 0.000 1.021 298 E CA 1.656 58.208 56.400 0.252 0.000 0.825 298 E CB -0.462 29.417 29.700 0.297 0.000 0.756 298 E HN 0.788 nan 8.360 nan 0.000 0.454 299 E N 0.083 120.475 120.200 0.320 0.000 2.086 299 E HA -0.392 3.961 4.350 0.005 0.000 0.205 299 E C 2.155 178.817 176.600 0.105 0.000 1.027 299 E CA 1.911 58.446 56.400 0.225 0.000 0.830 299 E CB -0.083 29.781 29.700 0.272 0.000 0.751 299 E HN 0.175 nan 8.360 nan 0.000 0.456 300 Q N 0.964 120.857 119.800 0.155 0.000 2.061 300 Q HA -0.191 4.152 4.340 0.005 0.000 0.204 300 Q C 1.694 177.689 176.000 -0.008 0.000 0.984 300 Q CA 2.285 58.150 55.803 0.103 0.000 0.846 300 Q CB -0.396 28.356 28.738 0.023 0.000 0.902 300 Q HN 0.328 nan 8.270 nan 0.000 0.421 301 N N -0.422 118.266 118.700 -0.020 0.000 2.166 301 N HA -0.154 4.589 4.740 0.005 0.000 0.186 301 N C 1.612 177.078 175.510 -0.074 0.000 1.019 301 N CA 1.461 54.490 53.050 -0.035 0.000 0.856 301 N CB -0.445 38.063 38.487 0.034 0.000 0.993 301 N HN 0.420 nan 8.380 nan 0.000 0.426 302 F N 1.814 121.584 119.950 -0.300 0.000 2.206 302 F HA 0.041 4.572 4.527 0.006 0.000 0.298 302 F C 2.015 177.512 175.800 -0.505 0.000 1.090 302 F CA 0.740 58.435 58.000 -0.507 0.000 1.323 302 F CB -0.137 38.203 39.000 -1.100 0.000 1.028 302 F HN -0.116 nan 8.300 nan 0.000 0.492 303 L N -0.055 120.824 121.223 -0.575 0.000 2.156 303 L HA -0.129 4.214 4.340 0.005 0.000 0.208 303 L C 2.455 178.894 176.870 -0.719 0.000 1.095 303 L CA 1.071 55.456 54.840 -0.758 0.000 0.770 303 L CB -0.822 40.979 42.059 -0.429 0.000 0.914 303 L HN 0.198 nan 8.230 nan 0.000 0.439 304 Q N 0.767 120.377 119.800 -0.316 0.000 2.124 304 Q HA -0.156 4.187 4.340 0.005 0.000 0.202 304 Q C 2.163 178.009 176.000 -0.257 0.000 0.977 304 Q CA 1.592 57.310 55.803 -0.141 0.000 0.850 304 Q CB -0.216 28.536 28.738 0.023 0.000 0.901 304 Q HN 0.478 nan 8.270 nan 0.000 0.429 305 L N -0.096 120.931 121.223 -0.327 0.000 2.046 305 L HA -0.212 4.131 4.340 0.005 0.000 0.208 305 L C 2.392 179.025 176.870 -0.395 0.000 1.077 305 L CA 1.098 55.752 54.840 -0.311 0.000 0.747 305 L CB -0.890 40.986 42.059 -0.305 0.000 0.896 305 L HN 0.232 nan 8.230 nan 0.000 0.432 306 Q N 0.526 119.976 119.800 -0.584 0.000 2.152 306 Q HA -0.187 4.156 4.340 0.005 0.000 0.206 306 Q C 2.459 178.167 176.000 -0.486 0.000 0.985 306 Q CA 2.139 57.584 55.803 -0.597 0.000 0.863 306 Q CB -0.533 27.732 28.738 -0.789 0.000 0.904 306 Q HN 0.702 nan 8.270 nan 0.000 0.422 307 S N -1.017 114.402 115.700 -0.467 0.000 2.503 307 S HA 0.068 4.541 4.470 0.005 0.000 0.217 307 S C 2.004 176.469 174.600 -0.226 0.000 0.999 307 S CA 0.629 58.623 58.200 -0.342 0.000 0.914 307 S CB 0.236 63.265 63.200 -0.285 0.000 0.782 307 S HN 0.219 nan 8.310 nan 0.000 0.520 308 S N 1.800 117.376 115.700 -0.207 0.000 2.371 308 S HA 0.033 4.506 4.470 0.005 0.000 0.224 308 S C 2.104 176.609 174.600 -0.158 0.000 1.029 308 S CA 0.437 58.555 58.200 -0.138 0.000 0.978 308 S CB -0.309 62.824 63.200 -0.112 0.000 0.833 308 S HN 0.541 nan 8.310 nan 0.000 0.466 309 R N 1.027 121.410 120.500 -0.196 0.000 2.096 309 R HA -0.072 4.271 4.340 0.005 0.000 0.229 309 R C 2.737 178.917 176.300 -0.199 0.000 1.134 309 R CA 1.925 57.914 56.100 -0.184 0.000 0.917 309 R CB -0.949 29.229 30.300 -0.203 0.000 0.832 309 R HN 0.646 nan 8.270 nan 0.000 0.430 310 S N 0.988 116.536 115.700 -0.254 0.000 2.493 310 S HA -0.119 4.354 4.470 0.005 0.000 0.243 310 S C 0.505 174.932 174.600 -0.287 0.000 0.991 310 S CA 0.817 58.844 58.200 -0.288 0.000 0.957 310 S CB -0.403 62.567 63.200 -0.383 0.000 0.756 310 S HN 0.356 nan 8.310 nan 0.000 0.521 311 N N 1.279 119.829 118.700 -0.251 0.000 2.738 311 N HA -0.135 4.608 4.740 0.005 0.000 0.249 311 N C -0.814 174.489 175.510 -0.345 0.000 1.047 311 N CA 0.754 53.656 53.050 -0.247 0.000 0.707 311 N CB -1.025 37.332 38.487 -0.217 0.000 0.937 311 N HN 0.661 nan 8.380 nan 0.000 0.545 312 R N -0.099 120.197 120.500 -0.340 0.000 2.445 312 R HA 0.408 4.751 4.340 0.005 0.000 0.308 312 R C 0.036 176.293 176.300 -0.071 0.000 0.961 312 R CA -0.528 55.359 56.100 -0.354 0.000 0.862 312 R CB 1.010 30.894 30.300 -0.693 0.000 1.144 312 R HN 0.050 nan 8.270 nan 0.000 0.447 313 F N 1.780 121.759 119.950 0.048 0.000 2.506 313 F HA 0.118 4.647 4.527 0.003 0.000 0.371 313 F C 0.514 176.332 175.800 0.029 0.000 1.078 313 F CA 0.091 58.095 58.000 0.006 0.000 1.195 313 F CB 1.125 40.091 39.000 -0.057 0.000 1.099 313 F HN 0.287 nan 8.300 nan 0.000 0.548 314 T N 3.202 117.899 114.554 0.238 0.000 2.840 314 T HA 0.179 4.532 4.350 0.005 0.000 0.287 314 T C -0.647 174.278 174.700 0.374 0.000 0.991 314 T CA -0.683 61.565 62.100 0.247 0.000 0.964 314 T CB 0.704 69.671 68.868 0.166 0.000 0.954 314 T HN 0.410 nan 8.240 nan 0.000 0.438 315 W N 4.123 125.679 121.300 0.426 0.000 2.137 315 W HA 0.458 5.120 4.660 0.003 0.000 0.344 315 W C 0.659 177.409 176.519 0.386 0.000 1.286 315 W CA -0.975 56.609 57.345 0.400 0.000 1.240 315 W CB 0.502 30.214 29.460 0.421 0.000 1.141 315 W HN 0.523 nan 8.180 nan 0.000 0.579 316 M N 1.159 121.115 119.600 0.593 0.000 2.550 316 M HA 0.630 5.113 4.480 0.005 0.000 0.292 316 M C 0.286 176.830 176.300 0.408 0.000 1.221 316 M CA -0.912 54.615 55.300 0.379 0.000 0.873 316 M CB 1.766 34.339 32.600 -0.045 0.000 1.727 316 M HN 0.473 nan 8.290 nan 0.000 0.459 317 G N 2.354 111.381 108.800 0.379 0.000 3.090 317 G HA2 0.414 4.377 3.960 0.005 0.000 0.259 317 G HA3 0.414 4.377 3.960 0.005 0.000 0.259 317 G C -1.092 174.097 174.900 0.481 0.000 0.797 317 G CA 0.024 45.349 45.100 0.376 0.000 2.032 317 G HN 0.546 nan 8.290 nan 0.000 0.614 318 L N 1.391 122.818 121.223 0.339 0.000 2.505 318 L HA 0.727 5.070 4.340 0.005 0.000 0.266 318 L C -0.412 176.511 176.870 0.088 0.000 0.954 318 L CA -0.634 54.147 54.840 -0.099 0.000 0.852 318 L CB 2.179 43.705 42.059 -0.888 0.000 1.282 318 L HN 0.251 nan 8.230 nan 0.000 0.403 319 S N 1.758 117.452 115.700 -0.011 0.000 2.570 319 S HA 0.689 5.162 4.470 0.005 0.000 0.270 319 S C -1.166 173.089 174.600 -0.575 0.000 1.149 319 S CA -0.294 57.676 58.200 -0.383 0.000 0.837 319 S CB 1.843 64.480 63.200 -0.938 0.000 1.124 319 S HN 0.676 nan 8.310 nan 0.000 0.465 320 D N 1.589 121.301 120.400 -1.146 0.000 2.891 320 D HA 0.249 4.892 4.640 0.005 0.000 0.312 320 D C 0.918 176.817 176.300 -0.669 0.000 1.354 320 D CA -0.482 52.878 54.000 -1.066 0.000 0.838 320 D CB -0.334 39.327 40.800 -1.899 0.000 1.117 320 D HN 0.459 nan 8.370 nan 0.000 0.473 321 L N 0.026 120.947 121.223 -0.503 0.000 2.007 321 L HA -0.081 4.262 4.340 0.005 0.000 0.205 321 L C 2.421 179.157 176.870 -0.223 0.000 1.073 321 L CA 0.908 55.545 54.840 -0.339 0.000 0.744 321 L CB -0.514 41.373 42.059 -0.286 0.000 0.898 321 L HN 0.195 nan 8.230 nan 0.000 0.435 322 N N 0.006 118.600 118.700 -0.176 0.000 2.289 322 N HA -0.183 4.560 4.740 0.005 0.000 0.184 322 N C 0.528 175.966 175.510 -0.120 0.000 1.016 322 N CA 1.030 54.011 53.050 -0.114 0.000 0.872 322 N CB 0.336 38.778 38.487 -0.075 0.000 0.973 322 N HN 0.194 nan 8.380 nan 0.000 0.433 323 Q N 1.000 120.700 119.800 -0.167 0.000 2.961 323 Q HA 0.179 4.522 4.340 0.005 0.000 0.223 323 Q C -1.703 174.171 176.000 -0.211 0.000 0.859 323 Q CA -0.503 55.210 55.803 -0.149 0.000 0.771 323 Q CB 0.816 29.494 28.738 -0.102 0.000 1.389 323 Q HN 0.028 nan 8.270 nan 0.000 0.460 324 E N 1.527 121.603 120.200 -0.207 0.000 2.760 324 E HA 0.175 4.528 4.350 0.005 0.000 0.268 324 E C 1.154 177.632 176.600 -0.202 0.000 0.935 324 E CA 2.369 58.629 56.400 -0.233 0.000 0.960 324 E CB 0.058 29.666 29.700 -0.154 0.000 0.931 324 E HN 0.801 nan 8.360 nan 0.000 0.483 325 G N 3.335 111.989 108.800 -0.243 0.000 2.267 325 G HA2 -0.283 3.680 3.960 0.005 0.000 0.257 325 G HA3 -0.283 3.680 3.960 0.005 0.000 0.257 325 G C 0.431 175.302 174.900 -0.048 0.000 0.998 325 G CA 0.536 45.582 45.100 -0.091 0.000 0.620 325 G HN 0.682 nan 8.290 nan 0.000 0.529 326 T N 1.283 115.732 114.554 -0.174 0.000 2.853 326 T HA 0.466 4.819 4.350 0.005 0.000 0.317 326 T C -0.419 174.181 174.700 -0.166 0.000 1.059 326 T CA -0.346 61.715 62.100 -0.065 0.000 0.954 326 T CB 0.315 69.155 68.868 -0.048 0.000 0.994 326 T HN 0.315 nan 8.240 nan 0.000 0.479 327 W N 2.810 124.116 121.300 0.010 0.000 2.311 327 W HA 0.476 5.138 4.660 0.004 0.000 0.310 327 W C 0.656 177.125 176.519 -0.083 0.000 1.274 327 W CA -0.530 56.798 57.345 -0.029 0.000 1.215 327 W CB 0.554 30.052 29.460 0.064 0.000 1.227 327 W HN 0.449 nan 8.180 nan 0.000 0.523 328 Q N 2.463 122.279 119.800 0.026 0.000 2.372 328 Q HA 0.309 4.652 4.340 0.005 0.000 0.273 328 Q C -1.193 174.782 176.000 -0.041 0.000 1.078 328 Q CA -0.935 54.873 55.803 0.008 0.000 0.806 328 Q CB 1.615 30.384 28.738 0.052 0.000 1.332 328 Q HN 0.519 nan 8.270 nan 0.000 0.435 329 W N 2.523 123.911 121.300 0.147 0.000 2.170 329 W HA 0.092 4.755 4.660 0.006 0.000 0.336 329 W C 1.772 178.359 176.519 0.113 0.000 1.283 329 W CA -0.362 57.055 57.345 0.120 0.000 1.224 329 W CB 0.680 30.182 29.460 0.070 0.000 1.132 329 W HN 0.560 nan 8.180 nan 0.000 0.571 330 V N -0.089 120.043 119.914 0.363 0.000 2.794 330 V HA -0.326 3.797 4.120 0.005 0.000 0.260 330 V C 1.436 177.614 176.094 0.140 0.000 1.103 330 V CA 2.334 64.753 62.300 0.197 0.000 1.125 330 V CB -0.744 31.112 31.823 0.056 0.000 0.702 330 V HN 0.732 nan 8.190 nan 0.000 0.494 331 D N 0.100 120.608 120.400 0.180 0.000 2.305 331 D HA 0.297 4.940 4.640 0.005 0.000 0.206 331 D C 1.724 178.097 176.300 0.122 0.000 0.974 331 D CA 1.429 55.499 54.000 0.118 0.000 0.871 331 D CB 0.454 41.313 40.800 0.097 0.000 0.947 331 D HN 0.778 nan 8.370 nan 0.000 0.516 332 G N 0.354 109.257 108.800 0.172 0.000 2.909 332 G HA2 -0.216 3.747 3.960 0.005 0.000 0.198 332 G HA3 -0.216 3.747 3.960 0.005 0.000 0.198 332 G C 0.246 175.260 174.900 0.191 0.000 1.124 332 G CA 0.131 45.319 45.100 0.148 0.000 0.796 332 G HN 0.811 nan 8.290 nan 0.000 0.489 333 S N 3.630 119.456 115.700 0.210 0.000 2.885 333 S HA 0.396 4.869 4.470 0.005 0.000 0.334 333 S C -1.423 173.395 174.600 0.363 0.000 1.224 333 S CA 0.233 58.579 58.200 0.244 0.000 1.080 333 S CB 0.647 63.971 63.200 0.207 0.000 0.801 333 S HN 0.673 nan 8.310 nan 0.000 0.510 334 P HA 0.068 nan 4.420 nan 0.000 0.270 334 P C -0.020 177.517 177.300 0.395 0.000 1.223 334 P CA -0.680 62.584 63.100 0.274 0.000 0.785 334 P CB 0.438 32.255 31.700 0.195 0.000 0.923 335 L N 2.542 123.962 121.223 0.328 0.000 2.418 335 L HA 0.107 4.450 4.340 0.005 0.000 0.274 335 L C 0.029 177.171 176.870 0.453 0.000 1.135 335 L CA 0.155 55.251 54.840 0.425 0.000 0.870 335 L CB -0.823 41.390 42.059 0.257 0.000 1.154 335 L HN 0.211 nan 8.230 nan 0.000 0.462 336 L N 7.127 128.718 121.223 0.613 0.000 2.476 336 L HA 0.225 4.568 4.340 0.005 0.000 0.255 336 L C -1.306 175.767 176.870 0.338 0.000 1.218 336 L CA -1.401 53.703 54.840 0.440 0.000 0.819 336 L CB 0.074 42.383 42.059 0.416 0.000 1.119 336 L HN 0.537 nan 8.230 nan 0.000 0.485 337 P HA -0.108 nan 4.420 nan 0.000 0.215 337 P C 1.700 178.982 177.300 -0.030 0.000 1.157 337 P CA 1.198 64.345 63.100 0.078 0.000 0.856 337 P CB 0.125 31.849 31.700 0.040 0.000 0.786 338 S N -0.560 115.058 115.700 -0.136 0.000 2.381 338 S HA -0.286 4.187 4.470 0.005 0.000 0.230 338 S C 1.828 176.168 174.600 -0.434 0.000 1.052 338 S CA 1.690 59.706 58.200 -0.307 0.000 1.068 338 S CB -2.081 60.868 63.200 -0.419 0.000 0.918 338 S HN -0.030 nan 8.310 nan 0.000 0.448 339 F N 2.696 122.552 119.950 -0.157 0.000 2.126 339 F HA 0.041 4.571 4.527 0.005 0.000 0.299 339 F C 2.389 177.768 175.800 -0.702 0.000 1.096 339 F CA 1.098 58.916 58.000 -0.304 0.000 1.255 339 F CB -0.654 38.445 39.000 0.164 0.000 0.997 339 F HN 0.185 nan 8.300 nan 0.000 0.479 340 K N 0.685 120.972 120.400 -0.187 0.000 2.520 340 K HA -0.267 4.056 4.320 0.005 0.000 0.198 340 K C 1.579 178.046 176.600 -0.222 0.000 1.045 340 K CA 1.462 57.666 56.287 -0.138 0.000 0.934 340 K CB -0.680 31.893 32.500 0.121 0.000 0.766 340 K HN 0.581 nan 8.250 nan 0.000 0.483 341 Q N -0.936 118.560 119.800 -0.506 0.000 2.444 341 Q HA -0.050 4.293 4.340 0.005 0.000 0.206 341 Q C 0.991 176.692 176.000 -0.497 0.000 0.948 341 Q CA 0.775 56.308 55.803 -0.450 0.000 0.946 341 Q CB -0.078 28.356 28.738 -0.507 0.000 1.027 341 Q HN 0.462 nan 8.270 nan 0.000 0.513 342 Y N -0.763 119.207 120.300 -0.550 0.000 2.517 342 Y HA 0.100 4.653 4.550 0.005 0.000 0.281 342 Y C 0.249 175.729 175.900 -0.701 0.000 1.125 342 Y CA -1.073 56.557 58.100 -0.783 0.000 1.283 342 Y CB 0.247 37.849 38.460 -1.431 0.000 1.042 342 Y HN 0.089 nan 8.280 nan 0.000 0.547 343 W N 2.617 123.671 121.300 -0.411 0.000 2.209 343 W HA -0.032 4.630 4.660 0.005 0.000 0.344 343 W C 0.421 176.880 176.519 -0.100 0.000 1.285 343 W CA -0.353 56.872 57.345 -0.201 0.000 1.267 343 W CB 0.201 29.550 29.460 -0.186 0.000 1.167 343 W HN -0.041 nan 8.180 nan 0.000 0.574 344 N N 1.806 120.657 118.700 0.250 0.000 2.381 344 N HA 0.111 4.854 4.740 0.005 0.000 0.254 344 N C 0.054 175.629 175.510 0.107 0.000 1.264 344 N CA -0.637 52.500 53.050 0.144 0.000 0.942 344 N CB 0.278 38.847 38.487 0.136 0.000 1.190 344 N HN 0.341 nan 8.380 nan 0.000 0.495 345 R N 0.173 120.711 120.500 0.063 0.000 2.504 345 R HA 0.026 4.369 4.340 0.005 0.000 0.291 345 R C 0.787 177.096 176.300 0.015 0.000 0.974 345 R CA 1.209 57.328 56.100 0.032 0.000 1.077 345 R CB -0.515 29.800 30.300 0.024 0.000 0.926 345 R HN 0.841 nan 8.270 nan 0.000 0.407 346 G N 2.924 111.716 108.800 -0.014 0.000 2.179 346 G HA2 -0.220 3.743 3.960 0.005 0.000 0.260 346 G HA3 -0.220 3.743 3.960 0.005 0.000 0.260 346 G C -0.357 174.495 174.900 -0.079 0.000 0.977 346 G CA 0.301 45.377 45.100 -0.041 0.000 0.641 346 G HN 0.608 nan 8.290 nan 0.000 0.533 347 E N 1.028 121.177 120.200 -0.085 0.000 2.202 347 E HA 0.497 4.850 4.350 0.005 0.000 0.272 347 E C -2.415 173.821 176.600 -0.607 0.000 0.951 347 E CA -2.037 54.246 56.400 -0.195 0.000 0.813 347 E CB 2.037 31.762 29.700 0.042 0.000 1.151 347 E HN 0.255 nan 8.360 nan 0.000 0.398 348 P HA 0.153 nan 4.420 nan 0.000 0.279 348 P C -0.184 176.950 177.300 -0.276 0.000 1.239 348 P CA -0.308 62.403 63.100 -0.648 0.000 0.789 348 P CB 0.692 31.907 31.700 -0.808 0.000 0.933 349 N N 1.033 119.654 118.700 -0.132 0.000 2.184 349 N HA -0.035 4.708 4.740 0.005 0.000 0.206 349 N C 0.532 176.020 175.510 -0.036 0.000 1.151 349 N CA -0.405 52.599 53.050 -0.076 0.000 0.878 349 N CB -0.901 37.555 38.487 -0.053 0.000 1.014 349 N HN 0.208 nan 8.380 nan 0.000 0.512 350 N N 0.090 118.785 118.700 -0.009 0.000 2.701 350 N HA -0.180 4.563 4.740 0.005 0.000 0.252 350 N C -1.212 174.294 175.510 -0.006 0.000 1.002 350 N CA 0.453 53.508 53.050 0.007 0.000 0.758 350 N CB -1.214 37.266 38.487 -0.010 0.000 0.937 350 N HN 0.217 nan 8.380 nan 0.000 0.538 351 V N 0.044 119.957 119.914 -0.002 0.000 2.485 351 V HA 0.339 4.462 4.120 0.005 0.000 0.287 351 V C 1.869 177.963 176.094 0.001 0.000 1.022 351 V CA 0.759 63.056 62.300 -0.004 0.000 1.067 351 V CB 0.441 32.263 31.823 -0.002 0.000 0.967 351 V HN 0.655 nan 8.190 nan 0.000 0.479 352 G N 3.750 112.547 108.800 -0.005 0.000 2.168 352 G HA2 -0.292 3.671 3.960 0.005 0.000 0.263 352 G HA3 -0.292 3.671 3.960 0.005 0.000 0.263 352 G C 0.186 175.081 174.900 -0.008 0.000 0.977 352 G CA 0.610 45.708 45.100 -0.004 0.000 0.659 352 G HN 1.392 nan 8.290 nan 0.000 0.533 353 E N -0.387 119.804 120.200 -0.015 0.000 4.167 353 E HA -0.112 4.241 4.350 0.005 0.000 0.171 353 E C -0.186 176.399 176.600 -0.024 0.000 1.429 353 E CA 1.222 57.604 56.400 -0.030 0.000 0.966 353 E CB -1.503 28.173 29.700 -0.040 0.000 1.061 353 E HN 0.810 nan 8.360 nan 0.000 0.379 354 E N 2.760 122.957 120.200 -0.005 0.000 2.133 354 E HA 0.336 4.689 4.350 0.005 0.000 0.274 354 E C -0.327 176.271 176.600 -0.004 0.000 0.930 354 E CA -0.684 55.733 56.400 0.028 0.000 0.770 354 E CB 1.124 30.877 29.700 0.088 0.000 1.104 354 E HN 0.246 nan 8.360 nan 0.000 0.403 355 D N 2.253 122.586 120.400 -0.112 0.000 2.571 355 D HA 0.147 4.790 4.640 0.005 0.000 0.239 355 D C -0.671 175.371 176.300 -0.431 0.000 1.267 355 D CA 0.020 53.823 54.000 -0.328 0.000 0.823 355 D CB 0.389 40.946 40.800 -0.406 0.000 1.056 355 D HN 0.243 nan 8.370 nan 0.000 0.494 356 c N 1.221 119.731 118.600 -0.150 0.000 2.547 356 c HA 0.749 5.322 4.570 0.005 0.000 0.313 356 c C 0.425 174.683 174.090 0.280 0.000 1.191 356 c CA -0.850 55.294 56.329 -0.308 0.000 1.474 356 c CB 1.336 43.245 42.510 -1.001 0.000 2.081 356 c HN 0.364 nan 8.230 nan 0.000 0.476 357 A N 2.765 125.747 122.820 0.271 0.000 2.316 357 A HA 0.744 5.067 4.320 0.005 0.000 0.284 357 A C -0.239 177.466 177.584 0.201 0.000 1.115 357 A CA -0.198 51.911 52.037 0.120 0.000 0.812 357 A CB 0.419 19.220 19.000 -0.332 0.000 1.064 357 A HN 0.939 nan 8.150 nan 0.000 0.489 358 E N 0.753 120.965 120.200 0.021 0.000 2.366 358 E HA 0.580 4.933 4.350 0.005 0.000 0.278 358 E C -1.746 174.786 176.600 -0.114 0.000 0.923 358 E CA -0.739 55.672 56.400 0.019 0.000 0.761 358 E CB 0.943 30.605 29.700 -0.064 0.000 1.231 358 E HN 0.336 nan 8.360 nan 0.000 0.443 359 F N 1.604 121.531 119.950 -0.039 0.000 2.445 359 F HA 0.363 4.893 4.527 0.004 0.000 0.359 359 F C 0.569 176.421 175.800 0.087 0.000 1.101 359 F CA -0.022 57.983 58.000 0.008 0.000 1.177 359 F CB 1.575 40.559 39.000 -0.025 0.000 1.110 359 F HN 0.378 nan 8.300 nan 0.000 0.522 360 S N 2.817 118.681 115.700 0.273 0.000 2.733 360 S HA 0.637 5.110 4.470 0.005 0.000 0.294 360 S C 0.221 174.966 174.600 0.242 0.000 1.149 360 S CA 0.109 58.468 58.200 0.265 0.000 1.034 360 S CB 0.562 63.783 63.200 0.035 0.000 1.015 360 S HN 1.253 nan 8.310 nan 0.000 0.486 361 G N 5.247 114.191 108.800 0.240 0.000 2.565 361 G HA2 -0.298 3.665 3.960 0.005 0.000 0.295 361 G HA3 -0.298 3.665 3.960 0.005 0.000 0.295 361 G C 0.423 175.394 174.900 0.120 0.000 1.165 361 G CA 0.417 45.608 45.100 0.152 0.000 0.977 361 G HN 0.698 nan 8.290 nan 0.000 0.546 362 N N 2.751 121.515 118.700 0.107 0.000 2.280 362 N HA 0.321 5.064 4.740 0.005 0.000 0.192 362 N C 0.866 176.451 175.510 0.124 0.000 1.109 362 N CA 1.287 54.391 53.050 0.091 0.000 0.855 362 N CB 1.105 39.629 38.487 0.062 0.000 0.974 362 N HN 0.957 nan 8.380 nan 0.000 0.482 363 G N -0.703 108.202 108.800 0.175 0.000 2.871 363 G HA2 0.417 4.380 3.960 0.005 0.000 0.282 363 G HA3 0.417 4.380 3.960 0.005 0.000 0.282 363 G C -1.631 173.495 174.900 0.376 0.000 1.212 363 G CA -0.497 44.728 45.100 0.208 0.000 0.812 363 G HN -0.012 nan 8.290 nan 0.000 0.547 364 W N -0.083 121.186 121.300 -0.052 0.000 2.485 364 W HA 0.772 5.435 4.660 0.005 0.000 0.364 364 W C 0.036 176.594 176.519 0.065 0.000 1.171 364 W CA -1.161 56.090 57.345 -0.156 0.000 1.304 364 W CB 1.125 30.245 29.460 -0.566 0.000 1.335 364 W HN 0.604 nan 8.180 nan 0.000 0.643 365 N N 0.688 119.583 118.700 0.325 0.000 2.504 365 N HA 0.153 4.896 4.740 0.005 0.000 0.268 365 N C -1.999 173.679 175.510 0.281 0.000 1.184 365 N CA -0.501 52.722 53.050 0.288 0.000 0.875 365 N CB 1.450 39.988 38.487 0.086 0.000 1.630 365 N HN 0.345 nan 8.380 nan 0.000 0.486 366 D N 1.060 121.613 120.400 0.256 0.000 2.198 366 D HA 0.380 5.023 4.640 0.005 0.000 0.245 366 D C -0.992 175.426 176.300 0.198 0.000 1.079 366 D CA -0.015 54.163 54.000 0.297 0.000 0.854 366 D CB 1.653 42.654 40.800 0.336 0.000 1.148 366 D HN 0.413 nan 8.370 nan 0.000 0.456 367 D N 0.825 121.374 120.400 0.249 0.000 2.559 367 D HA 0.258 4.901 4.640 0.005 0.000 0.250 367 D C -0.897 175.554 176.300 0.253 0.000 1.135 367 D CA -0.663 53.455 54.000 0.197 0.000 0.955 367 D CB 1.747 42.620 40.800 0.122 0.000 1.442 367 D HN 0.067 nan 8.370 nan 0.000 0.471 368 K N 0.390 120.912 120.400 0.204 0.000 2.447 368 K HA 0.116 4.439 4.320 0.005 0.000 0.281 368 K C 0.974 177.724 176.600 0.251 0.000 1.031 368 K CA 0.053 56.436 56.287 0.160 0.000 1.019 368 K CB 0.077 32.649 32.500 0.119 0.000 0.918 368 K HN 0.324 nan 8.250 nan 0.000 0.476 369 c N 1.892 120.514 118.600 0.035 0.000 2.437 369 c HA -0.095 4.478 4.570 0.005 0.000 0.283 369 c C 1.598 175.739 174.090 0.086 0.000 1.424 369 c CA 0.767 57.035 56.329 -0.101 0.000 1.782 369 c CB -1.814 40.599 42.510 -0.163 0.000 1.833 369 c HN 0.969 nan 8.230 nan 0.000 0.532 370 N N 0.446 119.218 118.700 0.121 0.000 2.463 370 N HA 0.051 4.794 4.740 0.005 0.000 0.181 370 N C 0.219 175.858 175.510 0.214 0.000 1.078 370 N CA 0.105 53.223 53.050 0.114 0.000 0.902 370 N CB -0.131 38.385 38.487 0.048 0.000 0.970 370 N HN 0.424 nan 8.380 nan 0.000 0.451 371 L N 1.349 122.782 121.223 0.350 0.000 2.426 371 L HA 0.316 4.659 4.340 0.005 0.000 0.271 371 L C 0.369 177.538 176.870 0.499 0.000 1.169 371 L CA -0.873 54.186 54.840 0.365 0.000 0.836 371 L CB 0.751 42.999 42.059 0.315 0.000 1.112 371 L HN 0.159 nan 8.230 nan 0.000 0.465 372 A N 4.865 127.861 122.820 0.293 0.000 2.366 372 A HA 0.570 4.893 4.320 0.005 0.000 0.272 372 A C -0.236 177.426 177.584 0.130 0.000 1.135 372 A CA -0.268 51.930 52.037 0.269 0.000 0.804 372 A CB 0.322 19.402 19.000 0.133 0.000 1.064 372 A HN 0.808 nan 8.150 nan 0.000 0.499 373 K N 1.035 121.507 120.400 0.121 0.000 2.499 373 K HA 0.525 4.848 4.320 0.005 0.000 0.277 373 K C -1.207 175.373 176.600 -0.033 0.000 1.025 373 K CA -0.701 55.467 56.287 -0.198 0.000 0.900 373 K CB 1.267 33.285 32.500 -0.802 0.000 1.494 373 K HN 0.532 nan 8.250 nan 0.000 0.442 374 F N 0.502 120.491 119.950 0.066 0.000 2.408 374 F HA 0.364 4.895 4.527 0.006 0.000 0.303 374 F C 0.365 176.347 175.800 0.304 0.000 1.268 374 F CA 0.529 58.580 58.000 0.086 0.000 1.218 374 F CB 0.412 39.342 39.000 -0.118 0.000 1.283 374 F HN 0.611 nan 8.300 nan 0.000 0.545 375 W N -0.564 120.902 121.300 0.276 0.000 2.989 375 W HA 0.742 5.404 4.660 0.004 0.000 0.344 375 W C -2.668 173.930 176.519 0.132 0.000 1.233 375 W CA -1.431 56.067 57.345 0.255 0.000 1.187 375 W CB 0.420 30.069 29.460 0.316 0.000 1.443 375 W HN 0.303 nan 8.180 nan 0.000 0.573 376 I N 2.451 123.273 120.570 0.419 0.000 2.582 376 I HA 0.513 4.686 4.170 0.005 0.000 0.292 376 I C -0.592 175.786 176.117 0.435 0.000 1.066 376 I CA -0.716 60.720 61.300 0.227 0.000 1.053 376 I CB 1.715 39.769 38.000 0.090 0.000 1.241 376 I HN 0.541 nan 8.210 nan 0.000 0.421 377 c N 4.222 123.035 118.600 0.354 0.000 2.486 377 c HA 0.689 5.262 4.570 0.005 0.000 0.348 377 c C 0.082 174.345 174.090 0.288 0.000 1.203 377 c CA -0.565 55.971 56.329 0.345 0.000 1.911 377 c CB 1.879 44.617 42.510 0.380 0.000 2.340 377 c HN 0.768 nan 8.230 nan 0.000 0.511 378 K N 1.081 121.635 120.400 0.256 0.000 2.495 378 K HA 0.745 5.068 4.320 0.005 0.000 0.268 378 K C -1.879 174.777 176.600 0.093 0.000 1.008 378 K CA -0.445 55.908 56.287 0.110 0.000 0.882 378 K CB 1.919 34.453 32.500 0.056 0.000 1.443 378 K HN 0.959 nan 8.250 nan 0.000 0.447 379 K N -0.506 119.860 120.400 -0.057 0.000 2.927 379 K HA 0.097 4.420 4.320 0.005 0.000 0.305 379 K C -1.286 175.243 176.600 -0.119 0.000 1.129 379 K CA -0.827 55.431 56.287 -0.049 0.000 0.898 379 K CB 0.099 32.604 32.500 0.008 0.000 1.401 379 K HN 0.678 nan 8.250 nan 0.000 0.372 380 S N 0.661 116.304 115.700 -0.094 0.000 2.596 380 S HA 0.529 5.002 4.470 0.005 0.000 0.260 380 S C 0.936 175.507 174.600 -0.048 0.000 1.336 380 S CA -0.073 58.074 58.200 -0.089 0.000 0.993 380 S CB 1.188 64.356 63.200 -0.053 0.000 0.923 380 S HN 0.866 nan 8.310 nan 0.000 0.567 381 A N 1.854 124.680 122.820 0.010 0.000 3.819 381 A HA 0.873 5.196 4.320 0.005 0.000 0.178 381 A C 0.742 178.360 177.584 0.057 0.000 1.817 381 A CA 0.243 52.340 52.037 0.100 0.000 1.119 381 A CB -0.921 18.289 19.000 0.349 0.000 1.166 381 A HN 2.075 nan 8.150 nan 0.000 0.392 382 A N 0.000 122.868 122.820 0.080 0.000 2.254 382 A HA 0.000 4.323 4.320 0.005 0.000 0.244 382 A CA 0.000 52.057 52.037 0.033 0.000 0.836 382 A CB 0.000 19.006 19.000 0.010 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486