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_F 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 0.000 177.289 177.300 -0.018 0.000 1.155 255 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 255 P CB 0.000 31.606 31.700 -0.156 0.000 0.726 256 c N 2.025 120.630 118.600 0.010 0.000 2.493 256 c HA 0.710 5.280 4.570 0.000 0.000 0.326 256 c C -2.193 171.861 174.090 -0.060 0.000 1.200 256 c CA -0.887 55.450 56.329 0.014 0.000 1.739 256 c CB 1.173 43.809 42.510 0.211 0.000 2.300 256 c HN 0.314 nan 8.230 nan 0.000 0.500 257 P HA -0.065 nan 4.420 nan 0.000 0.271 257 P C -0.629 176.731 177.300 0.100 0.000 1.233 257 P CA -0.194 62.746 63.100 -0.267 0.000 0.795 257 P CB 0.355 31.539 31.700 -0.859 0.000 0.936 258 W N 1.988 123.311 121.300 0.039 0.000 2.295 258 W HA 0.003 4.663 4.660 0.000 0.000 0.335 258 W C 0.713 177.427 176.519 0.326 0.000 1.351 258 W CA 0.734 58.167 57.345 0.146 0.000 1.273 258 W CB -0.215 29.308 29.460 0.106 0.000 1.214 258 W HN 0.490 nan 8.180 nan 0.000 0.563 259 E N 2.323 122.327 120.200 -0.326 0.000 3.496 259 E HA -0.276 4.074 4.350 0.000 0.000 0.300 259 E C -0.675 176.018 176.600 0.154 0.000 0.877 259 E CA 1.334 57.538 56.400 -0.325 0.000 1.050 259 E CB -1.855 27.405 29.700 -0.734 0.000 1.532 259 E HN 0.536 nan 8.360 nan 0.000 0.447 260 W N 0.504 121.839 121.300 0.058 0.000 2.359 260 W HA 0.391 5.051 4.660 0.000 0.000 0.344 260 W C 0.841 177.456 176.519 0.160 0.000 1.170 260 W CA -0.046 57.407 57.345 0.181 0.000 1.296 260 W CB 0.854 30.442 29.460 0.213 0.000 1.197 260 W HN -0.319 nan 8.180 nan 0.000 0.618 261 T N 3.391 118.210 114.554 0.441 0.000 2.795 261 T HA 0.291 4.641 4.350 0.000 0.000 0.282 261 T C -1.024 173.982 174.700 0.509 0.000 0.980 261 T CA -0.421 61.916 62.100 0.396 0.000 1.012 261 T CB 0.289 69.355 68.868 0.331 0.000 0.936 261 T HN 0.137 nan 8.240 nan 0.000 0.457 262 F N 4.412 124.527 119.950 0.274 0.000 2.410 262 F HA 0.647 5.175 4.527 0.000 0.000 0.348 262 F C -1.003 174.920 175.800 0.206 0.000 1.106 262 F CA -1.350 56.787 58.000 0.229 0.000 1.163 262 F CB 0.391 39.463 39.000 0.120 0.000 1.129 262 F HN 0.502 nan 8.300 nan 0.000 0.516 263 F N 5.720 125.143 119.950 -0.878 0.000 2.630 263 F HA 0.267 4.794 4.527 0.000 0.000 0.325 263 F C -0.363 174.936 175.800 -0.836 0.000 1.184 263 F CA -0.744 56.723 58.000 -0.887 0.000 1.011 263 F CB 1.255 39.594 39.000 -1.101 0.000 1.268 263 F HN 0.649 nan 8.300 nan 0.000 0.480 264 Q N 4.642 123.611 119.800 -1.384 0.000 2.417 264 Q HA -0.202 4.138 4.340 0.000 0.000 0.350 264 Q C 1.114 176.815 176.000 -0.498 0.000 1.364 264 Q CA 1.298 56.584 55.803 -0.861 0.000 1.024 264 Q CB -1.268 26.933 28.738 -0.895 0.000 1.235 264 Q HN 1.456 nan 8.270 nan 0.000 0.388 265 G N -0.543 107.960 108.800 -0.494 0.000 2.148 265 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 265 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 265 G C -0.116 174.741 174.900 -0.072 0.000 0.981 265 G CA 0.264 45.334 45.100 -0.050 0.000 0.670 265 G HN 0.473 nan 8.290 nan 0.000 0.528 266 N N -1.071 117.469 118.700 -0.267 0.000 2.321 266 N HA 0.603 5.343 4.740 0.000 0.000 0.290 266 N C -0.720 174.723 175.510 -0.111 0.000 1.212 266 N CA -0.022 52.938 53.050 -0.150 0.000 0.767 266 N CB 1.930 40.318 38.487 -0.165 0.000 1.494 266 N HN 0.138 nan 8.380 nan 0.000 0.479 267 c N 1.569 120.105 118.600 -0.107 0.000 2.382 267 c HA 0.624 5.194 4.570 0.000 0.000 0.327 267 c C -0.752 173.413 174.090 0.126 0.000 1.250 267 c CA -0.687 55.760 56.329 0.198 0.000 1.707 267 c CB -0.782 41.899 42.510 0.285 0.000 2.272 267 c HN 0.581 nan 8.230 nan 0.000 0.506 268 Y N 0.862 121.478 120.300 0.528 0.000 2.499 268 Y HA 0.634 5.184 4.550 0.000 0.000 0.347 268 Y C -0.430 175.455 175.900 -0.025 0.000 0.987 268 Y CA -1.002 57.271 58.100 0.288 0.000 1.044 268 Y CB 1.358 39.959 38.460 0.235 0.000 1.245 268 Y HN 0.640 nan 8.280 nan 0.000 0.461 269 F N 3.623 123.289 119.950 -0.473 0.000 2.496 269 F HA 0.606 5.133 4.527 0.000 0.000 0.341 269 F C -1.519 173.976 175.800 -0.507 0.000 1.134 269 F CA -1.351 56.122 58.000 -0.878 0.000 0.968 269 F CB 0.868 38.788 39.000 -1.799 0.000 1.205 269 F HN 0.383 nan 8.300 nan 0.000 0.436 270 M N 5.594 124.586 119.600 -1.014 0.000 2.094 270 M HA 0.255 4.735 4.480 0.000 0.000 0.348 270 M C 0.376 175.912 176.300 -1.273 0.000 1.267 270 M CA -0.130 54.641 55.300 -0.882 0.000 1.125 270 M CB 0.727 32.941 32.600 -0.644 0.000 1.527 270 M HN 0.605 nan 8.290 nan 0.000 0.447 271 S N 2.357 117.326 115.700 -1.217 0.000 2.587 271 S HA 0.161 4.631 4.470 0.000 0.000 0.260 271 S C 0.621 174.901 174.600 -0.533 0.000 1.353 271 S CA -0.038 57.499 58.200 -1.106 0.000 0.995 271 S CB 0.524 62.639 63.200 -1.808 0.000 0.912 271 S HN 0.806 nan 8.310 nan 0.000 0.568 272 N N -0.505 118.030 118.700 -0.274 0.000 2.273 272 N HA 0.142 4.882 4.740 0.000 0.000 0.192 272 N C -0.130 175.489 175.510 0.182 0.000 1.132 272 N CA 0.203 53.258 53.050 0.009 0.000 0.887 272 N CB 0.488 38.961 38.487 -0.025 0.000 1.048 272 N HN 0.760 nan 8.380 nan 0.000 0.490 273 S N -0.277 115.443 115.700 0.034 0.000 2.687 273 S HA 0.386 4.856 4.470 0.000 0.000 0.283 273 S C -0.520 174.095 174.600 0.024 0.000 1.170 273 S CA -0.707 57.541 58.200 0.080 0.000 1.008 273 S CB 1.746 65.081 63.200 0.225 0.000 1.026 273 S HN 0.013 nan 8.310 nan 0.000 0.541 274 Q N 0.698 120.490 119.800 -0.014 0.000 2.331 274 Q HA 0.548 4.888 4.340 0.000 0.000 0.267 274 Q C -0.669 175.451 176.000 0.201 0.000 1.006 274 Q CA -0.544 55.236 55.803 -0.038 0.000 0.818 274 Q CB 2.023 30.535 28.738 -0.376 0.000 1.276 274 Q HN 0.609 nan 8.270 nan 0.000 0.450 275 R N 1.016 121.729 120.500 0.355 0.000 2.867 275 R HA 0.367 4.707 4.340 0.000 0.000 0.268 275 R C -0.433 176.073 176.300 0.343 0.000 1.014 275 R CA -1.060 55.182 56.100 0.236 0.000 0.946 275 R CB 1.047 31.368 30.300 0.035 0.000 1.208 275 R HN 0.690 nan 8.270 nan 0.000 0.477 276 N N -0.615 118.228 118.700 0.240 0.000 2.327 276 N HA -0.060 4.680 4.740 0.000 0.000 0.257 276 N C 0.505 176.066 175.510 0.084 0.000 1.281 276 N CA -0.425 52.821 53.050 0.325 0.000 0.942 276 N CB 0.324 38.937 38.487 0.210 0.000 1.199 276 N HN 0.660 nan 8.380 nan 0.000 0.532 277 W N -0.171 120.827 121.300 -0.502 0.000 2.333 277 W HA -0.144 4.516 4.660 0.000 0.000 0.316 277 W C 2.002 178.152 176.519 -0.615 0.000 1.215 277 W CA 1.964 58.680 57.345 -1.047 0.000 1.278 277 W CB -0.609 27.998 29.460 -1.422 0.000 1.154 277 W HN 0.731 nan 8.180 nan 0.000 0.486 278 H N -0.802 118.196 119.070 -0.120 0.000 2.387 278 H HA -0.147 4.410 4.556 0.000 0.000 0.299 278 H C 1.749 176.903 175.328 -0.289 0.000 1.090 278 H CA 1.965 57.886 56.048 -0.210 0.000 1.332 278 H CB -0.403 29.334 29.762 -0.042 0.000 1.386 278 H HN 0.014 nan 8.280 nan 0.000 0.516 279 D N -0.296 120.034 120.400 -0.117 0.000 2.178 279 D HA -0.098 4.542 4.640 0.000 0.000 0.201 279 D C 2.092 178.145 176.300 -0.411 0.000 0.980 279 D CA 0.984 54.873 54.000 -0.185 0.000 0.842 279 D CB -0.188 40.552 40.800 -0.101 0.000 0.948 279 D HN 0.247 nan 8.370 nan 0.000 0.472 280 S N 0.147 115.513 115.700 -0.557 0.000 2.383 280 S HA -0.044 4.427 4.470 0.000 0.000 0.227 280 S C 2.130 176.263 174.600 -0.778 0.000 1.026 280 S CA 0.336 57.974 58.200 -0.936 0.000 0.981 280 S CB 0.024 62.802 63.200 -0.704 0.000 0.818 280 S HN 0.288 nan 8.310 nan 0.000 0.472 281 I N 1.687 121.878 120.570 -0.632 0.000 2.252 281 I HA -0.179 3.991 4.170 0.000 0.000 0.245 281 I C 2.935 178.876 176.117 -0.294 0.000 1.102 281 I CA 1.619 62.633 61.300 -0.477 0.000 1.385 281 I CB -0.664 37.027 38.000 -0.516 0.000 1.064 281 I HN 0.436 nan 8.210 nan 0.000 0.414 282 T N -0.744 113.659 114.554 -0.252 0.000 2.867 282 T HA -0.056 4.294 4.350 0.000 0.000 0.268 282 T C 1.925 176.542 174.700 -0.138 0.000 1.057 282 T CA 0.997 63.005 62.100 -0.154 0.000 1.136 282 T CB -0.204 68.596 68.868 -0.115 0.000 0.874 282 T HN 0.311 nan 8.240 nan 0.000 0.466 283 A N 0.664 123.353 122.820 -0.219 0.000 1.873 283 A HA 0.009 4.330 4.320 0.000 0.000 0.215 283 A C 2.781 180.359 177.584 -0.011 0.000 1.186 283 A CA 1.441 53.400 52.037 -0.129 0.000 0.616 283 A CB -1.373 17.462 19.000 -0.275 0.000 0.823 283 A HN 0.708 nan 8.150 nan 0.000 0.442 284 c N -0.844 117.729 118.600 -0.046 0.000 2.432 284 c HA -0.011 4.559 4.570 0.000 0.000 0.280 284 c C 2.646 176.769 174.090 0.056 0.000 1.353 284 c CA 1.355 57.738 56.329 0.091 0.000 1.766 284 c CB -0.899 41.660 42.510 0.081 0.000 1.924 284 c HN 0.692 nan 8.230 nan 0.000 0.509 285 K N 1.777 122.169 120.400 -0.014 0.000 2.002 285 K HA -0.141 4.179 4.320 0.000 0.000 0.209 285 K C 1.795 178.402 176.600 0.011 0.000 1.048 285 K CA 1.683 57.964 56.287 -0.011 0.000 0.930 285 K CB -0.464 32.011 32.500 -0.042 0.000 0.714 285 K HN 0.529 nan 8.250 nan 0.000 0.438 286 E N -0.299 119.907 120.200 0.010 0.000 2.169 286 E HA -0.196 4.154 4.350 0.000 0.000 0.202 286 E C 1.394 178.015 176.600 0.035 0.000 1.016 286 E CA 1.748 58.160 56.400 0.021 0.000 0.817 286 E CB -0.206 29.511 29.700 0.028 0.000 0.736 286 E HN 0.381 nan 8.360 nan 0.000 0.462 287 V N -3.051 116.902 119.914 0.065 0.000 3.342 287 V HA 0.459 4.579 4.120 0.000 0.000 0.322 287 V C 0.959 177.085 176.094 0.053 0.000 1.370 287 V CA 0.170 62.512 62.300 0.070 0.000 1.170 287 V CB -0.140 31.767 31.823 0.140 0.000 1.101 287 V HN 0.266 nan 8.190 nan 0.000 0.442 288 G N -0.192 108.634 108.800 0.044 0.000 2.221 288 G HA2 0.046 4.007 3.960 0.000 0.000 0.265 288 G HA3 0.046 4.007 3.960 0.000 0.000 0.265 288 G C 0.202 175.135 174.900 0.056 0.000 1.041 288 G CA 0.531 45.648 45.100 0.029 0.000 0.807 288 G HN 1.659 nan 8.290 nan 0.000 0.502 289 A N -0.963 121.923 122.820 0.111 0.000 2.389 289 A HA 1.010 5.330 4.320 0.000 0.000 0.293 289 A C -0.097 177.555 177.584 0.113 0.000 1.186 289 A CA 0.103 52.235 52.037 0.158 0.000 0.828 289 A CB 1.165 20.373 19.000 0.346 0.000 1.369 289 A HN 1.367 nan 8.150 nan 0.000 0.446 290 Q N -0.157 119.715 119.800 0.120 0.000 2.394 290 Q HA 0.683 5.024 4.340 0.000 0.000 0.273 290 Q C -1.205 174.863 176.000 0.112 0.000 1.089 290 Q CA -0.735 55.116 55.803 0.080 0.000 0.812 290 Q CB 1.775 30.553 28.738 0.067 0.000 1.353 290 Q HN 0.607 nan 8.270 nan 0.000 0.438 291 L N 2.928 124.177 121.223 0.044 0.000 2.654 291 L HA 0.047 4.387 4.340 0.000 0.000 0.271 291 L C 0.038 177.017 176.870 0.181 0.000 1.169 291 L CA -0.187 54.698 54.840 0.075 0.000 0.947 291 L CB 0.623 42.596 42.059 -0.143 0.000 1.232 291 L HN 0.740 nan 8.230 nan 0.000 0.486 292 V N 6.802 126.874 119.914 0.263 0.000 2.890 292 V HA -0.171 3.950 4.120 0.000 0.000 0.294 292 V C 0.152 176.414 176.094 0.280 0.000 1.165 292 V CA 0.483 62.960 62.300 0.296 0.000 1.302 292 V CB 0.480 32.537 31.823 0.389 0.000 0.820 292 V HN 0.422 nan 8.190 nan 0.000 0.468 293 V N 9.127 129.121 119.914 0.134 0.000 2.370 293 V HA 0.413 4.533 4.120 0.000 0.000 0.283 293 V C 0.333 176.139 176.094 -0.480 0.000 1.023 293 V CA -0.485 61.727 62.300 -0.147 0.000 0.857 293 V CB 1.574 33.329 31.823 -0.113 0.000 0.985 293 V HN 0.711 nan 8.190 nan 0.000 0.443 294 I N 5.133 125.066 120.570 -1.063 0.000 2.371 294 I HA 0.317 4.487 4.170 0.000 0.000 0.290 294 I C 0.870 176.635 176.117 -0.587 0.000 1.028 294 I CA -0.259 60.700 61.300 -0.568 0.000 1.345 294 I CB 1.065 38.892 38.000 -0.290 0.000 1.407 294 I HN 0.495 nan 8.210 nan 0.000 0.501 295 K N 3.065 123.384 120.400 -0.136 0.000 2.367 295 K HA 0.177 4.497 4.320 0.000 0.000 0.195 295 K C -0.109 176.631 176.600 0.233 0.000 1.060 295 K CA 0.192 56.492 56.287 0.022 0.000 1.022 295 K CB 0.440 32.945 32.500 0.009 0.000 0.894 295 K HN 0.773 nan 8.250 nan 0.000 0.540 296 S N -2.526 113.344 115.700 0.284 0.000 2.565 296 S HA 0.634 5.104 4.470 0.000 0.000 0.269 296 S C 0.730 175.521 174.600 0.319 0.000 1.153 296 S CA -0.409 57.962 58.200 0.285 0.000 0.835 296 S CB 1.313 64.617 63.200 0.173 0.000 1.122 296 S HN -0.072 nan 8.310 nan 0.000 0.462 297 A N 1.225 124.209 122.820 0.274 0.000 1.917 297 A HA -0.113 4.207 4.320 0.000 0.000 0.219 297 A C 1.790 179.484 177.584 0.184 0.000 1.182 297 A CA 2.364 54.564 52.037 0.271 0.000 0.633 297 A CB -1.313 17.822 19.000 0.224 0.000 0.819 297 A HN 0.908 nan 8.150 nan 0.000 0.448 298 E N -0.253 120.056 120.200 0.182 0.000 2.058 298 E HA -0.191 4.159 4.350 0.000 0.000 0.194 298 E C 1.932 178.673 176.600 0.235 0.000 0.997 298 E CA 1.437 57.962 56.400 0.209 0.000 0.801 298 E CB -0.363 29.472 29.700 0.225 0.000 0.746 298 E HN 0.815 nan 8.360 nan 0.000 0.450 299 E N 0.217 120.579 120.200 0.270 0.000 2.085 299 E HA -0.314 4.036 4.350 0.000 0.000 0.194 299 E C 2.111 178.734 176.600 0.038 0.000 0.994 299 E CA 1.428 57.947 56.400 0.199 0.000 0.801 299 E CB 0.024 29.872 29.700 0.247 0.000 0.743 299 E HN 0.173 nan 8.360 nan 0.000 0.453 300 Q N 0.994 120.835 119.800 0.068 0.000 2.084 300 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 300 Q C 1.668 177.618 176.000 -0.083 0.000 0.978 300 Q CA 2.163 57.964 55.803 -0.003 0.000 0.844 300 Q CB -0.266 28.358 28.738 -0.190 0.000 0.898 300 Q HN 0.242 nan 8.270 nan 0.000 0.426 301 N N -0.128 118.536 118.700 -0.061 0.000 2.120 301 N HA -0.156 4.584 4.740 0.000 0.000 0.188 301 N C 1.563 176.981 175.510 -0.152 0.000 1.024 301 N CA 1.479 54.487 53.050 -0.070 0.000 0.852 301 N CB -0.642 37.848 38.487 0.004 0.000 1.003 301 N HN 0.429 nan 8.380 nan 0.000 0.424 302 F N 1.862 121.583 119.950 -0.383 0.000 2.102 302 F HA -0.102 4.425 4.527 0.000 0.000 0.298 302 F C 2.087 177.535 175.800 -0.588 0.000 1.105 302 F CA 1.133 58.770 58.000 -0.605 0.000 1.239 302 F CB -0.316 37.920 39.000 -1.273 0.000 0.991 302 F HN -0.090 nan 8.300 nan 0.000 0.474 303 L N 0.063 120.828 121.223 -0.763 0.000 1.994 303 L HA -0.232 4.108 4.340 0.000 0.000 0.208 303 L C 2.624 178.924 176.870 -0.950 0.000 1.071 303 L CA 1.713 55.980 54.840 -0.955 0.000 0.745 303 L CB -1.020 40.673 42.059 -0.610 0.000 0.892 303 L HN 0.209 nan 8.230 nan 0.000 0.431 304 Q N 0.382 119.834 119.800 -0.580 0.000 2.152 304 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 304 Q C 2.088 177.859 176.000 -0.381 0.000 0.985 304 Q CA 1.769 57.359 55.803 -0.354 0.000 0.863 304 Q CB -0.321 28.395 28.738 -0.037 0.000 0.904 304 Q HN 0.467 nan 8.270 nan 0.000 0.422 305 L N -0.347 120.626 121.223 -0.417 0.000 2.109 305 L HA -0.168 4.172 4.340 0.000 0.000 0.207 305 L C 2.365 178.958 176.870 -0.462 0.000 1.086 305 L CA 0.854 55.473 54.840 -0.368 0.000 0.760 305 L CB -0.465 41.406 42.059 -0.313 0.000 0.910 305 L HN 0.261 nan 8.230 nan 0.000 0.437 306 Q N -0.321 119.077 119.800 -0.669 0.000 2.181 306 Q HA -0.141 4.200 4.340 0.000 0.000 0.205 306 Q C 2.341 178.013 176.000 -0.546 0.000 0.980 306 Q CA 1.642 57.048 55.803 -0.661 0.000 0.862 306 Q CB -0.257 27.962 28.738 -0.865 0.000 0.905 306 Q HN 0.478 nan 8.270 nan 0.000 0.429 307 S N 0.393 115.764 115.700 -0.548 0.000 2.371 307 S HA -0.061 4.409 4.470 0.000 0.000 0.219 307 S C 2.005 176.398 174.600 -0.345 0.000 1.040 307 S CA 0.801 58.739 58.200 -0.437 0.000 0.958 307 S CB -0.217 62.755 63.200 -0.380 0.000 0.860 307 S HN 0.394 nan 8.310 nan 0.000 0.487 308 S N 2.132 117.659 115.700 -0.289 0.000 2.368 308 S HA -0.200 4.270 4.470 0.000 0.000 0.226 308 S C 1.937 176.404 174.600 -0.221 0.000 1.044 308 S CA 1.322 59.392 58.200 -0.216 0.000 1.062 308 S CB -0.313 62.786 63.200 -0.168 0.000 0.931 308 S HN 0.434 nan 8.310 nan 0.000 0.440 309 R N 0.569 120.925 120.500 -0.241 0.000 2.193 309 R HA -0.024 4.317 4.340 0.000 0.000 0.229 309 R C 2.183 178.347 176.300 -0.227 0.000 1.110 309 R CA 1.483 57.454 56.100 -0.215 0.000 0.988 309 R CB -0.327 29.840 30.300 -0.221 0.000 0.871 309 R HN 0.654 nan 8.270 nan 0.000 0.458 310 S N -0.665 114.866 115.700 -0.281 0.000 2.603 310 S HA 0.086 4.556 4.470 0.000 0.000 0.232 310 S C 0.132 174.550 174.600 -0.304 0.000 1.016 310 S CA -0.616 57.408 58.200 -0.294 0.000 0.976 310 S CB 0.200 63.179 63.200 -0.369 0.000 0.921 310 S HN 0.221 nan 8.310 nan 0.000 0.516 311 N N 1.803 120.320 118.700 -0.304 0.000 2.725 311 N HA -0.144 4.596 4.740 0.000 0.000 0.251 311 N C -0.856 174.388 175.510 -0.442 0.000 1.031 311 N CA 0.700 53.550 53.050 -0.334 0.000 0.720 311 N CB -1.053 37.290 38.487 -0.240 0.000 0.930 311 N HN 0.644 nan 8.380 nan 0.000 0.543 312 R N -0.128 120.087 120.500 -0.474 0.000 2.562 312 R HA 0.431 4.771 4.340 0.000 0.000 0.298 312 R C -0.171 175.918 176.300 -0.352 0.000 0.961 312 R CA -0.612 55.235 56.100 -0.421 0.000 0.881 312 R CB 0.865 30.768 30.300 -0.662 0.000 1.159 312 R HN -0.010 nan 8.270 nan 0.000 0.450 313 F N 1.350 121.371 119.950 0.118 0.000 2.472 313 F HA 0.184 4.711 4.527 0.000 0.000 0.364 313 F C 0.596 176.439 175.800 0.072 0.000 1.090 313 F CA 0.222 58.252 58.000 0.049 0.000 1.188 313 F CB 1.133 40.106 39.000 -0.045 0.000 1.105 313 F HN 0.256 nan 8.300 nan 0.000 0.536 314 T N 2.585 117.279 114.554 0.233 0.000 2.848 314 T HA 0.236 4.586 4.350 0.000 0.000 0.285 314 T C -0.725 174.202 174.700 0.379 0.000 0.995 314 T CA -0.855 61.417 62.100 0.287 0.000 0.970 314 T CB 0.696 69.730 68.868 0.277 0.000 0.976 314 T HN 0.417 nan 8.240 nan 0.000 0.441 315 W N 4.115 125.644 121.300 0.383 0.000 2.170 315 W HA 0.499 5.159 4.660 0.000 0.000 0.336 315 W C 0.674 177.368 176.519 0.292 0.000 1.283 315 W CA -1.015 56.529 57.345 0.332 0.000 1.224 315 W CB 0.573 30.261 29.460 0.380 0.000 1.132 315 W HN 0.529 nan 8.180 nan 0.000 0.571 316 M N 1.165 121.049 119.600 0.474 0.000 2.690 316 M HA 0.703 5.184 4.480 0.000 0.000 0.302 316 M C 0.369 176.878 176.300 0.347 0.000 1.234 316 M CA -0.909 54.563 55.300 0.286 0.000 0.853 316 M CB 1.651 34.175 32.600 -0.125 0.000 1.748 316 M HN 0.476 nan 8.290 nan 0.000 0.469 317 G N 2.000 111.006 108.800 0.342 0.000 3.401 317 G HA2 0.445 4.405 3.960 0.000 0.000 0.251 317 G HA3 0.445 4.405 3.960 0.000 0.000 0.251 317 G C -1.132 173.990 174.900 0.370 0.000 0.960 317 G CA -0.085 45.227 45.100 0.354 0.000 1.900 317 G HN 0.543 nan 8.290 nan 0.000 0.645 318 L N 1.242 122.570 121.223 0.175 0.000 2.436 318 L HA 0.825 5.165 4.340 0.000 0.000 0.268 318 L C -0.330 176.514 176.870 -0.042 0.000 0.974 318 L CA -0.572 54.111 54.840 -0.260 0.000 0.826 318 L CB 2.194 43.636 42.059 -1.028 0.000 1.291 318 L HN 0.258 nan 8.230 nan 0.000 0.406 319 S N 1.761 117.393 115.700 -0.113 0.000 2.672 319 S HA 0.661 5.131 4.470 0.000 0.000 0.271 319 S C -1.345 172.748 174.600 -0.845 0.000 1.171 319 S CA -0.026 57.872 58.200 -0.503 0.000 0.817 319 S CB 1.676 64.321 63.200 -0.924 0.000 1.150 319 S HN 0.792 nan 8.310 nan 0.000 0.478 320 D N 0.205 119.824 120.400 -1.302 0.000 2.837 320 D HA 0.237 4.878 4.640 0.000 0.000 0.340 320 D C 0.806 176.703 176.300 -0.672 0.000 1.451 320 D CA -0.405 52.910 54.000 -1.143 0.000 0.798 320 D CB -0.556 39.097 40.800 -1.911 0.000 1.169 320 D HN 0.432 nan 8.370 nan 0.000 0.449 321 L N -0.079 120.828 121.223 -0.527 0.000 2.027 321 L HA -0.085 4.255 4.340 0.000 0.000 0.206 321 L C 2.460 179.198 176.870 -0.220 0.000 1.074 321 L CA 0.862 55.499 54.840 -0.338 0.000 0.745 321 L CB -0.467 41.428 42.059 -0.274 0.000 0.898 321 L HN 0.170 nan 8.230 nan 0.000 0.433 322 N N -0.067 118.521 118.700 -0.187 0.000 2.069 322 N HA -0.171 4.570 4.740 0.000 0.000 0.191 322 N C 0.683 176.118 175.510 -0.125 0.000 1.031 322 N CA 1.264 54.243 53.050 -0.118 0.000 0.852 322 N CB 0.237 38.674 38.487 -0.083 0.000 1.018 322 N HN 0.160 nan 8.380 nan 0.000 0.423 323 Q N 0.729 120.429 119.800 -0.167 0.000 2.295 323 Q HA 0.208 4.548 4.340 0.000 0.000 0.259 323 Q C -1.732 174.149 176.000 -0.199 0.000 0.966 323 Q CA -0.528 55.189 55.803 -0.143 0.000 0.763 323 Q CB 1.350 30.032 28.738 -0.092 0.000 1.283 323 Q HN 0.028 nan 8.270 nan 0.000 0.445 324 E N 1.926 122.016 120.200 -0.184 0.000 2.653 324 E HA 0.239 4.590 4.350 0.000 0.000 0.264 324 E C 1.045 177.554 176.600 -0.152 0.000 0.949 324 E CA 2.219 58.500 56.400 -0.198 0.000 0.953 324 E CB 0.098 29.722 29.700 -0.127 0.000 0.925 324 E HN 0.790 nan 8.360 nan 0.000 0.475 325 G N 3.411 112.115 108.800 -0.160 0.000 2.284 325 G HA2 -0.275 3.685 3.960 0.000 0.000 0.247 325 G HA3 -0.275 3.685 3.960 0.000 0.000 0.247 325 G C 0.473 175.394 174.900 0.035 0.000 1.012 325 G CA 0.438 45.535 45.100 -0.004 0.000 0.618 325 G HN 0.655 nan 8.290 nan 0.000 0.521 326 T N 1.633 116.120 114.554 -0.112 0.000 3.145 326 T HA 0.439 4.789 4.350 0.000 0.000 0.348 326 T C -0.174 174.460 174.700 -0.111 0.000 1.299 326 T CA -0.404 61.679 62.100 -0.028 0.000 1.037 326 T CB -0.009 68.841 68.868 -0.030 0.000 1.122 326 T HN 0.320 nan 8.240 nan 0.000 0.600 327 W N 2.669 123.981 121.300 0.019 0.000 2.253 327 W HA 0.371 5.031 4.660 0.000 0.000 0.322 327 W C 0.763 177.249 176.519 -0.054 0.000 1.342 327 W CA -0.318 57.017 57.345 -0.017 0.000 1.218 327 W CB 0.370 29.875 29.460 0.076 0.000 1.205 327 W HN 0.451 nan 8.180 nan 0.000 0.551 328 Q N 2.486 122.299 119.800 0.021 0.000 2.389 328 Q HA 0.343 4.684 4.340 0.000 0.000 0.277 328 Q C -1.240 174.716 176.000 -0.072 0.000 1.082 328 Q CA -0.909 54.902 55.803 0.014 0.000 0.810 328 Q CB 1.553 30.318 28.738 0.046 0.000 1.374 328 Q HN 0.515 nan 8.270 nan 0.000 0.422 329 W N 1.874 123.259 121.300 0.142 0.000 2.215 329 W HA 0.172 4.832 4.660 0.000 0.000 0.342 329 W C 1.657 178.248 176.519 0.120 0.000 1.237 329 W CA -0.399 57.017 57.345 0.119 0.000 1.283 329 W CB 0.788 30.299 29.460 0.086 0.000 1.131 329 W HN 0.558 nan 8.180 nan 0.000 0.606 330 V N -0.605 119.538 119.914 0.382 0.000 2.688 330 V HA -0.273 3.847 4.120 0.000 0.000 0.256 330 V C 1.298 177.506 176.094 0.190 0.000 1.084 330 V CA 2.131 64.573 62.300 0.238 0.000 1.103 330 V CB -0.911 30.997 31.823 0.142 0.000 0.688 330 V HN 0.691 nan 8.190 nan 0.000 0.480 331 D N 0.357 120.892 120.400 0.225 0.000 2.336 331 D HA 0.251 4.891 4.640 0.000 0.000 0.229 331 D C 1.676 178.072 176.300 0.159 0.000 1.061 331 D CA 0.679 54.772 54.000 0.155 0.000 0.875 331 D CB 0.049 40.924 40.800 0.124 0.000 0.904 331 D HN 0.777 nan 8.370 nan 0.000 0.525 332 G N 0.243 109.159 108.800 0.193 0.000 2.253 332 G HA2 -0.313 3.648 3.960 0.000 0.000 0.251 332 G HA3 -0.313 3.648 3.960 0.000 0.000 0.251 332 G C 0.448 175.469 174.900 0.202 0.000 0.998 332 G CA 0.359 45.558 45.100 0.166 0.000 0.621 332 G HN 0.833 nan 8.290 nan 0.000 0.524 333 S N 2.401 118.257 115.700 0.261 0.000 2.533 333 S HA 0.557 5.028 4.470 0.000 0.000 0.282 333 S C -1.649 173.198 174.600 0.412 0.000 1.304 333 S CA -0.612 57.764 58.200 0.294 0.000 1.063 333 S CB 1.860 65.216 63.200 0.260 0.000 0.881 333 S HN 0.502 nan 8.310 nan 0.000 0.493 334 P HA 0.131 nan 4.420 nan 0.000 0.272 334 P C -0.316 177.246 177.300 0.436 0.000 1.230 334 P CA -0.708 62.576 63.100 0.307 0.000 0.788 334 P CB 0.447 32.283 31.700 0.225 0.000 0.949 335 L N 2.767 124.215 121.223 0.375 0.000 2.418 335 L HA 0.109 4.449 4.340 0.000 0.000 0.274 335 L C -0.078 177.099 176.870 0.512 0.000 1.135 335 L CA 0.102 55.235 54.840 0.488 0.000 0.870 335 L CB -0.756 41.526 42.059 0.372 0.000 1.154 335 L HN 0.220 nan 8.230 nan 0.000 0.462 336 L N 8.217 129.852 121.223 0.686 0.000 2.380 336 L HA 0.218 4.558 4.340 0.000 0.000 0.273 336 L C -1.136 175.928 176.870 0.322 0.000 1.138 336 L CA -1.496 53.612 54.840 0.446 0.000 0.832 336 L CB 0.674 42.945 42.059 0.355 0.000 1.124 336 L HN 0.561 nan 8.230 nan 0.000 0.454 337 P HA -0.203 nan 4.420 nan 0.000 0.218 337 P C 1.186 178.497 177.300 0.018 0.000 1.146 337 P CA 1.177 64.342 63.100 0.108 0.000 0.820 337 P CB 0.150 31.891 31.700 0.068 0.000 0.778 338 S N -3.160 112.491 115.700 -0.081 0.000 2.650 338 S HA 0.060 4.530 4.470 0.000 0.000 0.219 338 S C 1.050 175.401 174.600 -0.415 0.000 0.960 338 S CA 0.209 58.252 58.200 -0.261 0.000 0.925 338 S CB -1.130 61.870 63.200 -0.334 0.000 0.775 338 S HN 0.006 nan 8.310 nan 0.000 0.525 339 F N 1.401 121.329 119.950 -0.037 0.000 2.724 339 F HA 0.452 4.979 4.527 0.000 0.000 0.306 339 F C 1.905 177.459 175.800 -0.410 0.000 1.100 339 F CA -0.893 57.030 58.000 -0.129 0.000 1.255 339 F CB 0.038 39.211 39.000 0.289 0.000 1.072 339 F HN 0.071 nan 8.300 nan 0.000 0.589 340 K N 0.939 121.320 120.400 -0.030 0.000 2.059 340 K HA -0.322 3.999 4.320 0.000 0.000 0.212 340 K C 2.070 178.580 176.600 -0.150 0.000 1.050 340 K CA 2.223 58.539 56.287 0.047 0.000 0.927 340 K CB -0.631 31.915 32.500 0.077 0.000 0.714 340 K HN 0.471 nan 8.250 nan 0.000 0.447 341 Q N 0.417 120.001 119.800 -0.360 0.000 2.217 341 Q HA -0.244 4.097 4.340 0.000 0.000 0.209 341 Q C 1.663 177.388 176.000 -0.458 0.000 0.988 341 Q CA 1.953 57.509 55.803 -0.412 0.000 0.878 341 Q CB -0.777 27.643 28.738 -0.530 0.000 0.909 341 Q HN 0.559 nan 8.270 nan 0.000 0.424 342 Y N -0.524 119.467 120.300 -0.515 0.000 2.421 342 Y HA -0.068 4.482 4.550 0.000 0.000 0.292 342 Y C 0.591 175.969 175.900 -0.870 0.000 1.136 342 Y CA -0.636 56.910 58.100 -0.923 0.000 1.255 342 Y CB -0.105 37.285 38.460 -1.783 0.000 0.991 342 Y HN 0.110 nan 8.280 nan 0.000 0.552 343 W N 2.201 123.252 121.300 -0.414 0.000 2.158 343 W HA 0.013 4.673 4.660 0.000 0.000 0.339 343 W C 0.367 176.829 176.519 -0.096 0.000 1.294 343 W CA -0.659 56.585 57.345 -0.169 0.000 1.231 343 W CB 0.211 29.594 29.460 -0.129 0.000 1.143 343 W HN -0.080 nan 8.180 nan 0.000 0.571 344 N N 2.082 120.950 118.700 0.280 0.000 2.399 344 N HA 0.081 4.821 4.740 0.000 0.000 0.250 344 N C 0.145 175.726 175.510 0.118 0.000 1.272 344 N CA -0.539 52.608 53.050 0.161 0.000 0.928 344 N CB 0.317 38.904 38.487 0.167 0.000 1.158 344 N HN 0.362 nan 8.380 nan 0.000 0.463 345 R N 0.020 120.561 120.500 0.068 0.000 2.638 345 R HA 0.053 4.393 4.340 0.000 0.000 0.268 345 R C 0.940 177.251 176.300 0.019 0.000 1.006 345 R CA 1.237 57.358 56.100 0.034 0.000 1.088 345 R CB -0.279 30.035 30.300 0.024 0.000 0.950 345 R HN 0.794 nan 8.270 nan 0.000 0.419 346 G N 2.244 111.037 108.800 -0.012 0.000 2.189 346 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 346 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 346 G C -0.345 174.506 174.900 -0.082 0.000 0.975 346 G CA 0.644 45.721 45.100 -0.039 0.000 0.644 346 G HN 0.638 nan 8.290 nan 0.000 0.537 347 E N 0.996 121.142 120.200 -0.090 0.000 2.202 347 E HA 0.485 4.836 4.350 0.000 0.000 0.272 347 E C -2.561 173.665 176.600 -0.622 0.000 0.951 347 E CA -2.080 54.183 56.400 -0.228 0.000 0.813 347 E CB 2.011 31.708 29.700 -0.005 0.000 1.151 347 E HN 0.239 nan 8.360 nan 0.000 0.398 348 P HA 0.126 nan 4.420 nan 0.000 0.287 348 P C -0.081 177.019 177.300 -0.334 0.000 1.294 348 P CA -0.318 62.304 63.100 -0.796 0.000 0.776 348 P CB 0.596 31.592 31.700 -1.173 0.000 0.889 349 N N 2.619 121.212 118.700 -0.178 0.000 2.325 349 N HA -0.094 4.646 4.740 0.000 0.000 0.182 349 N C 0.609 176.091 175.510 -0.046 0.000 1.088 349 N CA -0.086 52.907 53.050 -0.095 0.000 0.879 349 N CB -0.966 37.483 38.487 -0.064 0.000 0.983 349 N HN 0.276 nan 8.380 nan 0.000 0.471 350 N N -0.497 118.193 118.700 -0.018 0.000 2.721 350 N HA -0.175 4.565 4.740 0.000 0.000 0.249 350 N C -1.332 174.176 175.510 -0.003 0.000 1.072 350 N CA 0.505 53.563 53.050 0.012 0.000 0.710 350 N CB -1.557 36.935 38.487 0.008 0.000 0.993 350 N HN 0.158 nan 8.380 nan 0.000 0.547 351 V N 0.446 120.357 119.914 -0.005 0.000 2.475 351 V HA 0.260 4.380 4.120 0.000 0.000 0.292 351 V C 1.855 177.946 176.094 -0.004 0.000 1.003 351 V CA 0.971 63.267 62.300 -0.008 0.000 1.120 351 V CB 0.212 32.030 31.823 -0.009 0.000 0.937 351 V HN 0.700 nan 8.190 nan 0.000 0.476 352 G N 4.006 112.801 108.800 -0.009 0.000 2.225 352 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 352 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 352 G C 0.144 175.038 174.900 -0.009 0.000 1.024 352 G CA 0.591 45.685 45.100 -0.008 0.000 0.784 352 G HN 1.315 nan 8.290 nan 0.000 0.507 353 E N -0.963 119.229 120.200 -0.014 0.000 2.987 353 E HA -0.138 4.212 4.350 0.000 0.000 0.173 353 E C -0.035 176.554 176.600 -0.018 0.000 1.485 353 E CA 1.281 57.666 56.400 -0.026 0.000 0.733 353 E CB -1.379 28.300 29.700 -0.034 0.000 1.105 353 E HN 0.820 nan 8.360 nan 0.000 0.390 354 E N 2.029 122.231 120.200 0.003 0.000 2.092 354 E HA 0.238 4.589 4.350 0.000 0.000 0.271 354 E C -0.241 176.376 176.600 0.028 0.000 0.919 354 E CA -0.596 55.828 56.400 0.041 0.000 0.760 354 E CB 0.877 30.629 29.700 0.087 0.000 1.106 354 E HN 0.200 nan 8.360 nan 0.000 0.408 355 D N 1.670 122.014 120.400 -0.093 0.000 2.395 355 D HA 0.107 4.747 4.640 0.000 0.000 0.213 355 D C -0.412 175.632 176.300 -0.426 0.000 1.110 355 D CA 0.089 53.897 54.000 -0.321 0.000 0.835 355 D CB 0.304 40.856 40.800 -0.412 0.000 0.965 355 D HN 0.224 nan 8.370 nan 0.000 0.505 356 c N 1.108 119.622 118.600 -0.144 0.000 2.498 356 c HA 0.818 5.389 4.570 0.000 0.000 0.316 356 c C 0.333 174.618 174.090 0.326 0.000 1.209 356 c CA -1.105 55.050 56.329 -0.290 0.000 1.518 356 c CB 1.309 43.176 42.510 -1.071 0.000 2.147 356 c HN 0.302 nan 8.230 nan 0.000 0.483 357 A N 2.701 125.698 122.820 0.294 0.000 2.309 357 A HA 0.736 5.057 4.320 0.000 0.000 0.298 357 A C -0.236 177.456 177.584 0.181 0.000 1.165 357 A CA -0.265 51.868 52.037 0.161 0.000 0.821 357 A CB 0.413 19.242 19.000 -0.286 0.000 1.102 357 A HN 0.936 nan 8.150 nan 0.000 0.500 358 E N 0.875 121.101 120.200 0.044 0.000 2.416 358 E HA 0.654 5.005 4.350 0.000 0.000 0.273 358 E C -1.602 174.903 176.600 -0.159 0.000 0.935 358 E CA -0.767 55.629 56.400 -0.007 0.000 0.784 358 E CB 1.070 30.753 29.700 -0.028 0.000 1.301 358 E HN 0.367 nan 8.360 nan 0.000 0.454 359 F N 1.189 121.169 119.950 0.050 0.000 2.420 359 F HA 0.395 4.922 4.527 0.000 0.000 0.352 359 F C 0.446 176.335 175.800 0.149 0.000 1.108 359 F CA -0.112 57.940 58.000 0.087 0.000 1.162 359 F CB 1.726 40.727 39.000 0.001 0.000 1.118 359 F HN 0.359 nan 8.300 nan 0.000 0.510 360 S N 2.935 118.853 115.700 0.363 0.000 2.736 360 S HA 0.632 5.102 4.470 0.000 0.000 0.285 360 S C 0.108 174.855 174.600 0.245 0.000 1.163 360 S CA 0.136 58.556 58.200 0.366 0.000 1.025 360 S CB 0.445 63.917 63.200 0.454 0.000 1.030 360 S HN 1.269 nan 8.310 nan 0.000 0.486 361 G N 5.152 114.021 108.800 0.115 0.000 2.531 361 G HA2 -0.279 3.681 3.960 0.000 0.000 0.274 361 G HA3 -0.279 3.681 3.960 0.000 0.000 0.274 361 G C 0.273 175.214 174.900 0.069 0.000 1.159 361 G CA 0.298 45.441 45.100 0.071 0.000 0.969 361 G HN 0.706 nan 8.290 nan 0.000 0.554 362 N N 2.654 121.400 118.700 0.077 0.000 2.322 362 N HA 0.331 5.071 4.740 0.000 0.000 0.194 362 N C 0.844 176.420 175.510 0.110 0.000 1.126 362 N CA 1.303 54.393 53.050 0.068 0.000 0.845 362 N CB 0.993 39.504 38.487 0.039 0.000 0.976 362 N HN 0.992 nan 8.380 nan 0.000 0.475 363 G N -0.776 108.126 108.800 0.169 0.000 2.976 363 G HA2 0.458 4.419 3.960 0.000 0.000 0.276 363 G HA3 0.458 4.419 3.960 0.000 0.000 0.276 363 G C -1.694 173.440 174.900 0.390 0.000 1.207 363 G CA -0.481 44.721 45.100 0.170 0.000 0.803 363 G HN 0.000 nan 8.290 nan 0.000 0.572 364 W N -0.038 121.291 121.300 0.049 0.000 2.647 364 W HA 0.755 5.415 4.660 0.000 0.000 0.353 364 W C -0.297 176.364 176.519 0.236 0.000 1.080 364 W CA -1.342 55.986 57.345 -0.028 0.000 1.208 364 W CB 1.380 30.552 29.460 -0.480 0.000 1.396 364 W HN 0.564 nan 8.180 nan 0.000 0.573 365 N N 1.106 120.084 118.700 0.465 0.000 2.277 365 N HA 0.253 4.993 4.740 0.000 0.000 0.286 365 N C -1.767 173.960 175.510 0.362 0.000 1.140 365 N CA -0.483 52.795 53.050 0.380 0.000 0.799 365 N CB 1.668 40.285 38.487 0.217 0.000 1.596 365 N HN 0.336 nan 8.380 nan 0.000 0.473 366 D N 0.716 121.273 120.400 0.261 0.000 2.168 366 D HA 0.433 5.073 4.640 0.000 0.000 0.246 366 D C -0.908 175.515 176.300 0.205 0.000 1.050 366 D CA -0.093 54.080 54.000 0.288 0.000 0.857 366 D CB 1.764 42.728 40.800 0.275 0.000 1.169 366 D HN 0.417 nan 8.370 nan 0.000 0.453 367 D N 0.371 120.924 120.400 0.256 0.000 2.652 367 D HA 0.274 4.914 4.640 0.000 0.000 0.285 367 D C -0.977 175.464 176.300 0.235 0.000 1.173 367 D CA -0.679 53.432 54.000 0.185 0.000 0.981 367 D CB 1.833 42.693 40.800 0.100 0.000 1.440 367 D HN 0.166 nan 8.370 nan 0.000 0.485 368 K N 0.419 120.928 120.400 0.182 0.000 2.416 368 K HA 0.145 4.465 4.320 0.000 0.000 0.283 368 K C 0.894 177.656 176.600 0.270 0.000 1.037 368 K CA -0.116 56.264 56.287 0.154 0.000 0.995 368 K CB 0.392 32.954 32.500 0.103 0.000 0.938 368 K HN 0.324 nan 8.250 nan 0.000 0.475 369 c N 2.167 120.816 118.600 0.082 0.000 2.466 369 c HA -0.066 4.504 4.570 0.000 0.000 0.283 369 c C 1.560 175.731 174.090 0.135 0.000 1.472 369 c CA 0.509 56.805 56.329 -0.055 0.000 1.765 369 c CB -1.983 40.359 42.510 -0.279 0.000 1.724 369 c HN 0.916 nan 8.230 nan 0.000 0.560 370 N N 0.198 119.004 118.700 0.177 0.000 2.336 370 N HA 0.094 4.834 4.740 0.000 0.000 0.189 370 N C 0.128 175.768 175.510 0.218 0.000 1.113 370 N CA -0.098 53.056 53.050 0.173 0.000 0.858 370 N CB 0.058 38.609 38.487 0.107 0.000 0.970 370 N HN 0.435 nan 8.380 nan 0.000 0.471 371 L N 1.327 122.737 121.223 0.313 0.000 2.395 371 L HA 0.417 4.757 4.340 0.000 0.000 0.269 371 L C 0.353 177.429 176.870 0.342 0.000 1.133 371 L CA -0.940 54.053 54.840 0.255 0.000 0.812 371 L CB 1.064 43.225 42.059 0.170 0.000 1.125 371 L HN 0.079 nan 8.230 nan 0.000 0.452 372 A N 3.854 126.785 122.820 0.184 0.000 2.309 372 A HA 0.547 4.867 4.320 0.000 0.000 0.290 372 A C -0.305 177.303 177.584 0.040 0.000 1.206 372 A CA -0.325 51.817 52.037 0.176 0.000 0.850 372 A CB 0.192 19.241 19.000 0.082 0.000 1.118 372 A HN 0.769 nan 8.150 nan 0.000 0.523 373 K N 1.257 121.700 120.400 0.071 0.000 2.466 373 K HA 0.562 4.882 4.320 0.000 0.000 0.260 373 K C -1.126 175.471 176.600 -0.006 0.000 1.011 373 K CA -0.668 55.498 56.287 -0.203 0.000 0.871 373 K CB 1.456 33.495 32.500 -0.769 0.000 1.404 373 K HN 0.563 nan 8.250 nan 0.000 0.450 374 F N 0.622 120.619 119.950 0.079 0.000 2.435 374 F HA 0.276 4.803 4.527 0.000 0.000 0.316 374 F C 0.349 176.325 175.800 0.293 0.000 1.220 374 F CA 0.434 58.484 58.000 0.084 0.000 1.241 374 F CB 0.472 39.414 39.000 -0.096 0.000 1.234 374 F HN 0.572 nan 8.300 nan 0.000 0.569 375 W N 0.253 121.732 121.300 0.298 0.000 3.025 375 W HA 0.769 5.429 4.660 0.000 0.000 0.343 375 W C -2.589 174.021 176.519 0.150 0.000 1.246 375 W CA -1.388 56.121 57.345 0.274 0.000 1.178 375 W CB 0.513 30.151 29.460 0.297 0.000 1.463 375 W HN 0.272 nan 8.180 nan 0.000 0.578 376 I N 2.679 123.496 120.570 0.411 0.000 2.533 376 I HA 0.435 4.605 4.170 0.000 0.000 0.290 376 I C -0.637 175.730 176.117 0.416 0.000 1.056 376 I CA -0.628 60.806 61.300 0.223 0.000 1.057 376 I CB 1.671 39.755 38.000 0.139 0.000 1.240 376 I HN 0.530 nan 8.210 nan 0.000 0.423 377 c N 4.713 123.513 118.600 0.333 0.000 2.358 377 c HA 0.626 5.196 4.570 0.000 0.000 0.354 377 c C 0.049 174.289 174.090 0.250 0.000 1.183 377 c CA -0.591 55.930 56.329 0.321 0.000 2.150 377 c CB 1.474 44.180 42.510 0.327 0.000 2.361 377 c HN 0.709 nan 8.230 nan 0.000 0.535 378 K N 1.747 122.286 120.400 0.232 0.000 2.502 378 K HA 0.661 4.981 4.320 0.000 0.000 0.257 378 K C -1.491 175.174 176.600 0.108 0.000 0.938 378 K CA -0.406 55.914 56.287 0.056 0.000 0.819 378 K CB 1.486 33.976 32.500 -0.016 0.000 1.333 378 K HN 0.920 nan 8.250 nan 0.000 0.434 379 K N 0.569 120.986 120.400 0.029 0.000 2.598 379 K HA 0.267 4.587 4.320 0.000 0.000 0.271 379 K C -1.356 175.213 176.600 -0.051 0.000 0.947 379 K CA -0.842 55.451 56.287 0.011 0.000 0.854 379 K CB 1.333 33.854 32.500 0.035 0.000 1.401 379 K HN 0.404 nan 8.250 nan 0.000 0.415 380 S N 1.254 116.930 115.700 -0.039 0.000 2.558 380 S HA 0.211 4.681 4.470 0.000 0.000 0.293 380 S C 0.466 175.058 174.600 -0.012 0.000 1.292 380 S CA -0.023 58.162 58.200 -0.026 0.000 1.063 380 S CB 0.479 63.671 63.200 -0.014 0.000 0.831 380 S HN 0.705 nan 8.310 nan 0.000 0.499 381 A N 2.735 125.583 122.820 0.046 0.000 2.386 381 A HA 0.600 4.921 4.320 0.000 0.000 0.246 381 A C 0.850 178.458 177.584 0.040 0.000 1.089 381 A CA -0.031 52.071 52.037 0.108 0.000 0.790 381 A CB -0.251 18.944 19.000 0.326 0.000 1.042 381 A HN 1.090 nan 8.150 nan 0.000 0.497 382 A N 0.000 122.828 122.820 0.013 0.000 2.254 382 A HA 0.000 4.320 4.320 0.000 0.000 0.244 382 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 382 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486