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_G 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 0.000 177.345 177.300 0.076 0.000 1.155 255 P CA 0.000 63.112 63.100 0.020 0.000 0.800 255 P CB 0.000 31.661 31.700 -0.065 0.000 0.726 256 c N 1.618 120.276 118.600 0.096 0.000 2.562 256 c HA 0.739 5.309 4.570 -0.000 0.000 0.332 256 c C -2.104 171.972 174.090 -0.024 0.000 1.201 256 c CA -0.920 55.458 56.329 0.081 0.000 1.803 256 c CB 1.455 44.134 42.510 0.282 0.000 2.328 256 c HN 0.266 nan 8.230 nan 0.000 0.500 257 P HA 0.026 nan 4.420 nan 0.000 0.274 257 P C -0.953 176.410 177.300 0.106 0.000 1.264 257 P CA -0.358 62.566 63.100 -0.294 0.000 0.795 257 P CB 0.318 31.404 31.700 -1.023 0.000 1.064 258 W N 1.538 122.873 121.300 0.058 0.000 2.381 258 W HA 0.100 4.760 4.660 -0.000 0.000 0.321 258 W C 0.543 177.283 176.519 0.368 0.000 1.407 258 W CA 0.577 58.029 57.345 0.179 0.000 1.274 258 W CB -0.363 29.172 29.460 0.126 0.000 1.310 258 W HN 0.455 nan 8.180 nan 0.000 0.551 259 E N 2.865 122.853 120.200 -0.353 0.000 3.413 259 E HA -0.256 4.094 4.350 -0.000 0.000 0.300 259 E C -0.850 175.802 176.600 0.087 0.000 0.891 259 E CA 1.063 57.233 56.400 -0.383 0.000 1.050 259 E CB -1.805 27.390 29.700 -0.842 0.000 1.534 259 E HN 0.544 nan 8.360 nan 0.000 0.436 260 W N 0.331 121.646 121.300 0.024 0.000 2.436 260 W HA 0.437 5.097 4.660 -0.000 0.000 0.347 260 W C 0.788 177.402 176.519 0.159 0.000 1.136 260 W CA -0.100 57.338 57.345 0.154 0.000 1.286 260 W CB 0.919 30.502 29.460 0.204 0.000 1.253 260 W HN -0.304 nan 8.180 nan 0.000 0.617 261 T N 3.127 117.940 114.554 0.432 0.000 2.795 261 T HA 0.342 4.692 4.350 -0.000 0.000 0.282 261 T C -1.124 173.907 174.700 0.552 0.000 0.980 261 T CA -0.398 61.960 62.100 0.431 0.000 1.012 261 T CB 0.446 69.554 68.868 0.400 0.000 0.936 261 T HN 0.152 nan 8.240 nan 0.000 0.457 262 F N 3.902 124.044 119.950 0.319 0.000 2.408 262 F HA 0.675 5.202 4.527 -0.000 0.000 0.344 262 F C -1.075 174.855 175.800 0.216 0.000 1.112 262 F CA -1.246 56.906 58.000 0.255 0.000 1.096 262 F CB 0.589 39.673 39.000 0.140 0.000 1.129 262 F HN 0.515 nan 8.300 nan 0.000 0.486 263 F N 5.760 125.275 119.950 -0.725 0.000 2.839 263 F HA 0.245 4.772 4.527 -0.000 0.000 0.344 263 F C -0.604 174.805 175.800 -0.652 0.000 1.242 263 F CA -0.706 56.880 58.000 -0.689 0.000 1.091 263 F CB 1.098 39.391 39.000 -1.178 0.000 1.374 263 F HN 0.652 nan 8.300 nan 0.000 0.553 264 Q N 4.442 123.588 119.800 -1.091 0.000 2.431 264 Q HA -0.205 4.135 4.340 -0.000 0.000 0.344 264 Q C 1.094 176.811 176.000 -0.472 0.000 1.384 264 Q CA 1.214 56.608 55.803 -0.681 0.000 0.984 264 Q CB -1.418 26.910 28.738 -0.682 0.000 1.204 264 Q HN 1.497 nan 8.270 nan 0.000 0.392 265 G N -0.501 107.944 108.800 -0.591 0.000 2.162 265 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.260 265 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.260 265 G C -0.095 174.604 174.900 -0.335 0.000 0.976 265 G CA 0.298 45.233 45.100 -0.275 0.000 0.655 265 G HN 0.476 nan 8.290 nan 0.000 0.533 266 N N -0.839 117.532 118.700 -0.548 0.000 2.265 266 N HA 0.587 5.327 4.740 -0.000 0.000 0.300 266 N C -0.681 174.640 175.510 -0.316 0.000 1.148 266 N CA -0.082 52.762 53.050 -0.344 0.000 0.772 266 N CB 1.841 40.153 38.487 -0.292 0.000 1.434 266 N HN 0.134 nan 8.380 nan 0.000 0.481 267 c N 1.794 120.274 118.600 -0.201 0.000 2.322 267 c HA 0.543 5.113 4.570 -0.000 0.000 0.324 267 c C -0.626 173.546 174.090 0.137 0.000 1.284 267 c CA -0.725 55.702 56.329 0.163 0.000 1.606 267 c CB -1.231 41.445 42.510 0.276 0.000 2.251 267 c HN 0.559 nan 8.230 nan 0.000 0.502 268 Y N 1.468 122.052 120.300 0.474 0.000 2.393 268 Y HA 0.597 5.147 4.550 -0.000 0.000 0.341 268 Y C -0.290 175.532 175.900 -0.130 0.000 0.988 268 Y CA -0.865 57.374 58.100 0.232 0.000 1.078 268 Y CB 1.223 39.823 38.460 0.233 0.000 1.203 268 Y HN 0.664 nan 8.280 nan 0.000 0.453 269 F N 4.227 123.831 119.950 -0.578 0.000 2.460 269 F HA 0.629 5.156 4.527 -0.000 0.000 0.341 269 F C -1.474 174.006 175.800 -0.532 0.000 1.130 269 F CA -1.341 56.044 58.000 -1.025 0.000 0.962 269 F CB 0.835 38.656 39.000 -1.966 0.000 1.171 269 F HN 0.380 nan 8.300 nan 0.000 0.436 270 M N 5.483 124.345 119.600 -1.230 0.000 2.108 270 M HA 0.278 4.758 4.480 -0.000 0.000 0.354 270 M C 0.344 175.716 176.300 -1.547 0.000 1.229 270 M CA -0.160 54.520 55.300 -1.033 0.000 1.081 270 M CB 1.103 33.280 32.600 -0.706 0.000 1.606 270 M HN 0.644 nan 8.290 nan 0.000 0.467 271 S N 1.911 116.851 115.700 -1.268 0.000 2.587 271 S HA 0.133 4.603 4.470 -0.000 0.000 0.260 271 S C 0.765 175.025 174.600 -0.566 0.000 1.353 271 S CA 0.012 57.568 58.200 -1.073 0.000 0.995 271 S CB 0.542 62.631 63.200 -1.852 0.000 0.912 271 S HN 0.789 nan 8.310 nan 0.000 0.568 272 N N -0.170 118.363 118.700 -0.279 0.000 2.332 272 N HA 0.095 4.835 4.740 -0.000 0.000 0.190 272 N C 0.250 175.815 175.510 0.092 0.000 1.117 272 N CA 0.497 53.523 53.050 -0.040 0.000 0.883 272 N CB 0.383 38.874 38.487 0.008 0.000 1.089 272 N HN 0.767 nan 8.380 nan 0.000 0.480 273 S N -0.806 114.868 115.700 -0.044 0.000 2.745 273 S HA 0.496 4.965 4.470 -0.000 0.000 0.292 273 S C -0.490 174.043 174.600 -0.113 0.000 1.133 273 S CA -0.755 57.450 58.200 0.008 0.000 0.998 273 S CB 1.486 64.808 63.200 0.203 0.000 1.087 273 S HN 0.195 nan 8.310 nan 0.000 0.551 274 Q N 0.344 120.099 119.800 -0.075 0.000 2.325 274 Q HA 0.571 4.911 4.340 -0.000 0.000 0.270 274 Q C -0.809 175.315 176.000 0.206 0.000 1.020 274 Q CA -0.484 55.257 55.803 -0.104 0.000 0.785 274 Q CB 2.121 30.596 28.738 -0.439 0.000 1.259 274 Q HN 0.587 nan 8.270 nan 0.000 0.452 275 R N 0.829 121.567 120.500 0.396 0.000 2.888 275 R HA 0.353 4.693 4.340 -0.000 0.000 0.264 275 R C -0.480 176.066 176.300 0.409 0.000 1.045 275 R CA -1.019 55.254 56.100 0.289 0.000 0.962 275 R CB 1.097 31.459 30.300 0.104 0.000 1.210 275 R HN 0.691 nan 8.270 nan 0.000 0.479 276 N N -0.785 118.102 118.700 0.311 0.000 2.317 276 N HA -0.067 4.673 4.740 -0.000 0.000 0.245 276 N C 0.433 176.097 175.510 0.257 0.000 1.294 276 N CA -0.426 52.879 53.050 0.425 0.000 0.924 276 N CB 0.283 38.933 38.487 0.271 0.000 1.186 276 N HN 0.629 nan 8.380 nan 0.000 0.495 277 W N -0.159 120.967 121.300 -0.290 0.000 2.333 277 W HA -0.149 4.511 4.660 -0.000 0.000 0.316 277 W C 1.924 178.127 176.519 -0.525 0.000 1.215 277 W CA 1.920 58.733 57.345 -0.886 0.000 1.278 277 W CB -0.666 28.076 29.460 -1.196 0.000 1.154 277 W HN 0.722 nan 8.180 nan 0.000 0.486 278 H N -0.626 118.323 119.070 -0.202 0.000 2.353 278 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 278 H C 1.815 176.938 175.328 -0.343 0.000 1.090 278 H CA 2.106 57.964 56.048 -0.316 0.000 1.327 278 H CB -0.516 29.188 29.762 -0.097 0.000 1.383 278 H HN 0.012 nan 8.280 nan 0.000 0.508 279 D N -0.187 120.135 120.400 -0.130 0.000 2.117 279 D HA -0.115 4.524 4.640 -0.000 0.000 0.197 279 D C 2.211 178.249 176.300 -0.437 0.000 0.987 279 D CA 1.259 55.138 54.000 -0.202 0.000 0.829 279 D CB -0.325 40.408 40.800 -0.112 0.000 0.961 279 D HN 0.239 nan 8.370 nan 0.000 0.460 280 S N 0.321 115.679 115.700 -0.570 0.000 2.370 280 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 280 S C 2.168 176.322 174.600 -0.743 0.000 1.033 280 S CA 0.507 58.118 58.200 -0.981 0.000 1.011 280 S CB -0.165 62.679 63.200 -0.594 0.000 0.852 280 S HN 0.273 nan 8.310 nan 0.000 0.457 281 I N 1.778 121.970 120.570 -0.630 0.000 2.076 281 I HA -0.256 3.913 4.170 -0.000 0.000 0.237 281 I C 3.005 178.931 176.117 -0.318 0.000 1.059 281 I CA 1.793 62.792 61.300 -0.502 0.000 1.317 281 I CB -1.064 36.568 38.000 -0.614 0.000 1.037 281 I HN 0.452 nan 8.210 nan 0.000 0.398 282 T N -0.524 113.867 114.554 -0.272 0.000 2.759 282 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 282 T C 1.931 176.536 174.700 -0.158 0.000 1.042 282 T CA 1.142 63.139 62.100 -0.171 0.000 1.140 282 T CB -0.583 68.207 68.868 -0.130 0.000 0.864 282 T HN 0.380 nan 8.240 nan 0.000 0.455 283 A N 0.611 123.281 122.820 -0.249 0.000 1.902 283 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 283 A C 2.800 180.350 177.584 -0.057 0.000 1.181 283 A CA 1.507 53.432 52.037 -0.186 0.000 0.623 283 A CB -1.434 17.316 19.000 -0.417 0.000 0.818 283 A HN 0.715 nan 8.150 nan 0.000 0.443 284 c N -0.687 117.862 118.600 -0.085 0.000 2.440 284 c HA -0.046 4.523 4.570 -0.000 0.000 0.278 284 c C 2.691 176.815 174.090 0.058 0.000 1.295 284 c CA 1.203 57.575 56.329 0.070 0.000 1.738 284 c CB -1.037 41.519 42.510 0.077 0.000 1.987 284 c HN 0.614 nan 8.230 nan 0.000 0.492 285 K N 0.876 121.272 120.400 -0.006 0.000 2.057 285 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 285 K C 1.735 178.341 176.600 0.011 0.000 1.049 285 K CA 1.274 57.560 56.287 -0.001 0.000 0.931 285 K CB -0.272 32.211 32.500 -0.029 0.000 0.714 285 K HN 0.576 nan 8.250 nan 0.000 0.440 286 E N 0.481 120.686 120.200 0.008 0.000 2.339 286 E HA -0.170 4.180 4.350 -0.000 0.000 0.201 286 E C 1.163 177.778 176.600 0.026 0.000 1.015 286 E CA 1.349 57.758 56.400 0.015 0.000 0.841 286 E CB -0.032 29.680 29.700 0.020 0.000 0.754 286 E HN 0.271 nan 8.360 nan 0.000 0.508 287 V N -4.567 115.374 119.914 0.045 0.000 3.166 287 V HA 0.502 4.621 4.120 -0.000 0.000 0.332 287 V C 0.823 176.932 176.094 0.026 0.000 1.434 287 V CA 0.030 62.354 62.300 0.040 0.000 1.121 287 V CB 0.187 32.063 31.823 0.088 0.000 1.062 287 V HN 0.143 nan 8.190 nan 0.000 0.489 288 G N 0.161 108.977 108.800 0.025 0.000 2.198 288 G HA2 0.032 3.991 3.960 -0.000 0.000 0.260 288 G HA3 0.032 3.991 3.960 -0.000 0.000 0.260 288 G C 0.308 175.230 174.900 0.038 0.000 1.025 288 G CA 0.616 45.724 45.100 0.014 0.000 0.769 288 G HN 1.690 nan 8.290 nan 0.000 0.507 289 A N -1.295 121.580 122.820 0.092 0.000 2.616 289 A HA 0.988 5.307 4.320 -0.000 0.000 0.253 289 A C 0.040 177.685 177.584 0.101 0.000 1.239 289 A CA 0.316 52.435 52.037 0.136 0.000 0.914 289 A CB 1.351 20.536 19.000 0.307 0.000 1.454 289 A HN 1.015 nan 8.150 nan 0.000 0.460 290 Q N -0.315 119.555 119.800 0.117 0.000 2.340 290 Q HA 0.468 4.808 4.340 -0.000 0.000 0.276 290 Q C -1.678 174.393 176.000 0.119 0.000 1.048 290 Q CA -0.658 55.193 55.803 0.079 0.000 0.832 290 Q CB 1.754 30.527 28.738 0.058 0.000 1.373 290 Q HN 0.767 nan 8.270 nan 0.000 0.409 291 L N 4.353 125.617 121.223 0.068 0.000 2.745 291 L HA 0.026 4.366 4.340 -0.000 0.000 0.273 291 L C 0.213 177.209 176.870 0.211 0.000 1.156 291 L CA 0.112 55.027 54.840 0.124 0.000 0.982 291 L CB 0.387 42.416 42.059 -0.051 0.000 1.295 291 L HN 0.646 nan 8.230 nan 0.000 0.483 292 V N 6.643 126.727 119.914 0.284 0.000 2.886 292 V HA -0.175 3.945 4.120 -0.000 0.000 0.294 292 V C 0.074 176.337 176.094 0.281 0.000 1.219 292 V CA 0.544 63.025 62.300 0.302 0.000 1.334 292 V CB 0.508 32.576 31.823 0.408 0.000 0.828 292 V HN 0.440 nan 8.190 nan 0.000 0.480 293 V N 8.829 128.814 119.914 0.118 0.000 2.409 293 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 293 V C 0.225 176.070 176.094 -0.414 0.000 1.020 293 V CA -0.534 61.654 62.300 -0.185 0.000 0.848 293 V CB 1.690 33.425 31.823 -0.146 0.000 0.990 293 V HN 0.724 nan 8.190 nan 0.000 0.430 294 I N 4.634 124.688 120.570 -0.861 0.000 2.365 294 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 294 I C 0.615 176.543 176.117 -0.316 0.000 1.004 294 I CA -0.340 60.789 61.300 -0.285 0.000 1.311 294 I CB 1.210 39.317 38.000 0.179 0.000 1.401 294 I HN 0.527 nan 8.210 nan 0.000 0.491 295 K N 2.853 123.251 120.400 -0.004 0.000 2.402 295 K HA 0.184 4.504 4.320 -0.000 0.000 0.204 295 K C -0.317 176.451 176.600 0.281 0.000 1.056 295 K CA 0.002 56.322 56.287 0.054 0.000 1.069 295 K CB 0.607 33.104 32.500 -0.005 0.000 0.888 295 K HN 0.770 nan 8.250 nan 0.000 0.546 296 S N -2.375 113.530 115.700 0.342 0.000 2.588 296 S HA 0.627 5.097 4.470 -0.000 0.000 0.269 296 S C 0.666 175.353 174.600 0.145 0.000 1.157 296 S CA -0.461 57.900 58.200 0.269 0.000 0.824 296 S CB 1.283 64.586 63.200 0.172 0.000 1.126 296 S HN -0.084 nan 8.310 nan 0.000 0.464 297 A N 1.172 124.017 122.820 0.042 0.000 1.883 297 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 297 A C 1.746 179.328 177.584 -0.005 0.000 1.186 297 A CA 2.210 54.228 52.037 -0.032 0.000 0.624 297 A CB -1.336 17.668 19.000 0.007 0.000 0.822 297 A HN 0.935 nan 8.150 nan 0.000 0.444 298 E N 0.051 120.297 120.200 0.076 0.000 2.085 298 E HA -0.190 4.159 4.350 -0.000 0.000 0.194 298 E C 1.856 178.534 176.600 0.131 0.000 0.994 298 E CA 1.383 57.864 56.400 0.135 0.000 0.801 298 E CB -0.359 29.477 29.700 0.228 0.000 0.743 298 E HN 0.830 nan 8.360 nan 0.000 0.453 299 E N 0.416 120.725 120.200 0.182 0.000 2.051 299 E HA -0.311 4.039 4.350 -0.000 0.000 0.192 299 E C 2.130 178.742 176.600 0.019 0.000 0.991 299 E CA 1.377 57.854 56.400 0.129 0.000 0.799 299 E CB -0.003 29.828 29.700 0.218 0.000 0.748 299 E HN 0.151 nan 8.360 nan 0.000 0.449 300 Q N 1.168 120.979 119.800 0.017 0.000 2.096 300 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 300 Q C 1.606 177.520 176.000 -0.143 0.000 0.982 300 Q CA 2.258 58.032 55.803 -0.049 0.000 0.850 300 Q CB -0.380 28.123 28.738 -0.390 0.000 0.901 300 Q HN 0.301 nan 8.270 nan 0.000 0.422 301 N N -0.420 118.178 118.700 -0.170 0.000 2.188 301 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 301 N C 1.609 176.991 175.510 -0.214 0.000 1.018 301 N CA 1.341 54.292 53.050 -0.166 0.000 0.858 301 N CB -0.557 37.869 38.487 -0.103 0.000 0.989 301 N HN 0.408 nan 8.380 nan 0.000 0.426 302 F N 1.876 121.559 119.950 -0.445 0.000 2.102 302 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 302 F C 2.094 177.539 175.800 -0.592 0.000 1.105 302 F CA 1.055 58.658 58.000 -0.662 0.000 1.239 302 F CB -0.253 37.940 39.000 -1.345 0.000 0.991 302 F HN -0.109 nan 8.300 nan 0.000 0.474 303 L N -0.024 120.814 121.223 -0.642 0.000 2.056 303 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 303 L C 2.564 178.914 176.870 -0.866 0.000 1.078 303 L CA 1.409 55.757 54.840 -0.820 0.000 0.749 303 L CB -0.784 40.999 42.059 -0.461 0.000 0.901 303 L HN 0.211 nan 8.230 nan 0.000 0.433 304 Q N 0.388 119.907 119.800 -0.467 0.000 2.096 304 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 304 Q C 2.148 177.930 176.000 -0.363 0.000 0.982 304 Q CA 1.732 57.370 55.803 -0.276 0.000 0.850 304 Q CB -0.264 28.460 28.738 -0.025 0.000 0.901 304 Q HN 0.437 nan 8.270 nan 0.000 0.422 305 L N -0.080 120.901 121.223 -0.404 0.000 2.017 305 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 305 L C 2.307 178.901 176.870 -0.461 0.000 1.073 305 L CA 1.214 55.828 54.840 -0.377 0.000 0.745 305 L CB -0.636 41.209 42.059 -0.357 0.000 0.894 305 L HN 0.292 nan 8.230 nan 0.000 0.432 306 Q N -0.385 119.023 119.800 -0.653 0.000 2.376 306 Q HA -0.145 4.195 4.340 -0.000 0.000 0.211 306 Q C 2.201 177.877 176.000 -0.541 0.000 0.986 306 Q CA 1.383 56.801 55.803 -0.641 0.000 0.886 306 Q CB -0.327 27.915 28.738 -0.826 0.000 0.927 306 Q HN 0.489 nan 8.270 nan 0.000 0.457 307 S N -0.345 115.040 115.700 -0.525 0.000 2.460 307 S HA 0.050 4.520 4.470 -0.000 0.000 0.226 307 S C 2.088 176.490 174.600 -0.331 0.000 1.057 307 S CA 0.294 58.239 58.200 -0.425 0.000 0.948 307 S CB 0.198 63.163 63.200 -0.391 0.000 0.822 307 S HN 0.250 nan 8.310 nan 0.000 0.512 308 S N 2.139 117.672 115.700 -0.278 0.000 2.382 308 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 308 S C 1.882 176.347 174.600 -0.226 0.000 1.027 308 S CA 0.898 58.968 58.200 -0.217 0.000 0.991 308 S CB -0.182 62.917 63.200 -0.167 0.000 0.823 308 S HN 0.373 nan 8.310 nan 0.000 0.469 309 R N 1.419 121.770 120.500 -0.249 0.000 2.143 309 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 309 R C 2.447 178.612 176.300 -0.225 0.000 1.126 309 R CA 1.978 57.942 56.100 -0.227 0.000 0.927 309 R CB -0.701 29.449 30.300 -0.251 0.000 0.860 309 R HN 0.551 nan 8.270 nan 0.000 0.433 310 S N 0.339 115.874 115.700 -0.274 0.000 2.605 310 S HA 0.061 4.531 4.470 -0.000 0.000 0.217 310 S C 0.046 174.472 174.600 -0.291 0.000 0.958 310 S CA -0.382 57.653 58.200 -0.275 0.000 0.919 310 S CB -0.070 62.931 63.200 -0.332 0.000 0.780 310 S HN 0.279 nan 8.310 nan 0.000 0.507 311 N N 1.991 120.511 118.700 -0.299 0.000 2.667 311 N HA -0.143 4.597 4.740 -0.000 0.000 0.263 311 N C -0.838 174.387 175.510 -0.476 0.000 1.038 311 N CA 0.737 53.578 53.050 -0.348 0.000 0.749 311 N CB -0.795 37.541 38.487 -0.252 0.000 0.892 311 N HN 0.654 nan 8.380 nan 0.000 0.546 312 R N 0.308 120.499 120.500 -0.515 0.000 2.534 312 R HA 0.399 4.738 4.340 -0.000 0.000 0.301 312 R C -0.238 175.801 176.300 -0.436 0.000 0.961 312 R CA -0.627 55.175 56.100 -0.496 0.000 0.871 312 R CB 0.939 30.875 30.300 -0.606 0.000 1.170 312 R HN 0.023 nan 8.270 nan 0.000 0.446 313 F N 1.365 121.353 119.950 0.063 0.000 2.472 313 F HA 0.214 4.741 4.527 -0.000 0.000 0.364 313 F C 0.657 176.501 175.800 0.073 0.000 1.090 313 F CA 0.214 58.241 58.000 0.046 0.000 1.188 313 F CB 1.177 40.164 39.000 -0.022 0.000 1.105 313 F HN 0.231 nan 8.300 nan 0.000 0.536 314 T N 2.353 117.052 114.554 0.242 0.000 2.886 314 T HA 0.241 4.591 4.350 -0.000 0.000 0.292 314 T C -0.772 174.182 174.700 0.423 0.000 1.012 314 T CA -0.909 61.362 62.100 0.285 0.000 0.982 314 T CB 0.847 69.872 68.868 0.262 0.000 1.018 314 T HN 0.444 nan 8.240 nan 0.000 0.451 315 W N 3.773 125.324 121.300 0.418 0.000 2.170 315 W HA 0.524 5.183 4.660 -0.000 0.000 0.336 315 W C 0.568 177.312 176.519 0.374 0.000 1.283 315 W CA -1.009 56.572 57.345 0.393 0.000 1.224 315 W CB 0.598 30.328 29.460 0.450 0.000 1.132 315 W HN 0.524 nan 8.180 nan 0.000 0.571 316 M N 1.057 121.004 119.600 0.578 0.000 2.593 316 M HA 0.620 5.100 4.480 -0.000 0.000 0.290 316 M C 0.287 176.846 176.300 0.431 0.000 1.244 316 M CA -0.935 54.600 55.300 0.391 0.000 0.857 316 M CB 1.654 34.277 32.600 0.038 0.000 1.738 316 M HN 0.467 nan 8.290 nan 0.000 0.461 317 G N 2.089 111.138 108.800 0.416 0.000 3.090 317 G HA2 0.414 4.374 3.960 -0.000 0.000 0.259 317 G HA3 0.414 4.374 3.960 -0.000 0.000 0.259 317 G C -1.062 174.130 174.900 0.487 0.000 0.797 317 G CA 0.040 45.398 45.100 0.429 0.000 2.032 317 G HN 0.542 nan 8.290 nan 0.000 0.614 318 L N 1.297 122.713 121.223 0.321 0.000 2.470 318 L HA 0.773 5.113 4.340 -0.000 0.000 0.268 318 L C -0.343 176.525 176.870 -0.004 0.000 0.964 318 L CA -0.624 54.175 54.840 -0.067 0.000 0.839 318 L CB 2.128 43.784 42.059 -0.671 0.000 1.276 318 L HN 0.271 nan 8.230 nan 0.000 0.403 319 S N 1.712 117.365 115.700 -0.080 0.000 2.643 319 S HA 0.695 5.165 4.470 -0.000 0.000 0.270 319 S C -1.247 172.877 174.600 -0.794 0.000 1.166 319 S CA -0.097 57.828 58.200 -0.459 0.000 0.815 319 S CB 1.803 64.426 63.200 -0.960 0.000 1.139 319 S HN 0.719 nan 8.310 nan 0.000 0.472 320 D N 0.242 119.859 120.400 -1.306 0.000 2.819 320 D HA 0.227 4.867 4.640 -0.000 0.000 0.326 320 D C 0.926 176.817 176.300 -0.682 0.000 1.408 320 D CA -0.419 52.886 54.000 -1.160 0.000 0.811 320 D CB -0.511 39.155 40.800 -1.890 0.000 1.148 320 D HN 0.431 nan 8.370 nan 0.000 0.457 321 L N -0.090 120.815 121.223 -0.530 0.000 2.056 321 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 321 L C 2.434 179.175 176.870 -0.216 0.000 1.078 321 L CA 0.941 55.583 54.840 -0.330 0.000 0.749 321 L CB -0.394 41.509 42.059 -0.261 0.000 0.901 321 L HN 0.175 nan 8.230 nan 0.000 0.433 322 N N 0.110 118.693 118.700 -0.194 0.000 2.062 322 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 322 N C 0.841 176.270 175.510 -0.136 0.000 1.042 322 N CA 1.072 54.047 53.050 -0.125 0.000 0.845 322 N CB 0.252 38.683 38.487 -0.092 0.000 1.024 322 N HN 0.191 nan 8.380 nan 0.000 0.424 323 Q N 0.991 120.683 119.800 -0.179 0.000 2.337 323 Q HA 0.195 4.535 4.340 -0.000 0.000 0.264 323 Q C -1.601 174.264 176.000 -0.226 0.000 1.007 323 Q CA -0.584 55.124 55.803 -0.159 0.000 0.727 323 Q CB 1.332 30.002 28.738 -0.113 0.000 1.256 323 Q HN -0.003 nan 8.270 nan 0.000 0.467 324 E N 2.843 122.921 120.200 -0.202 0.000 2.558 324 E HA 0.283 4.633 4.350 -0.000 0.000 0.255 324 E C 0.923 177.417 176.600 -0.177 0.000 0.968 324 E CA 2.044 58.311 56.400 -0.222 0.000 0.939 324 E CB 0.037 29.650 29.700 -0.144 0.000 0.921 324 E HN 0.828 nan 8.360 nan 0.000 0.477 325 G N 3.443 112.119 108.800 -0.207 0.000 2.234 325 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.235 325 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.235 325 G C 0.371 175.255 174.900 -0.027 0.000 0.997 325 G CA 0.257 45.329 45.100 -0.046 0.000 0.623 325 G HN 0.643 nan 8.290 nan 0.000 0.514 326 T N 1.528 115.970 114.554 -0.186 0.000 3.016 326 T HA 0.447 4.797 4.350 -0.000 0.000 0.335 326 T C -0.329 174.227 174.700 -0.239 0.000 1.176 326 T CA -0.343 61.692 62.100 -0.109 0.000 0.987 326 T CB 0.097 68.912 68.868 -0.088 0.000 1.073 326 T HN 0.306 nan 8.240 nan 0.000 0.547 327 W N 2.882 124.169 121.300 -0.022 0.000 2.356 327 W HA 0.397 5.057 4.660 -0.001 0.000 0.311 327 W C 0.713 177.153 176.519 -0.131 0.000 1.328 327 W CA -0.469 56.838 57.345 -0.063 0.000 1.251 327 W CB 0.437 29.920 29.460 0.039 0.000 1.280 327 W HN 0.465 nan 8.180 nan 0.000 0.524 328 Q N 3.024 122.795 119.800 -0.049 0.000 2.375 328 Q HA 0.342 4.681 4.340 -0.000 0.000 0.271 328 Q C -1.011 174.953 176.000 -0.060 0.000 1.074 328 Q CA -0.880 54.897 55.803 -0.044 0.000 0.808 328 Q CB 1.510 30.249 28.738 0.001 0.000 1.327 328 Q HN 0.518 nan 8.270 nan 0.000 0.441 329 W N 2.037 123.400 121.300 0.104 0.000 2.126 329 W HA 0.131 4.791 4.660 -0.000 0.000 0.346 329 W C 1.604 178.185 176.519 0.103 0.000 1.279 329 W CA -0.455 56.950 57.345 0.100 0.000 1.259 329 W CB 0.727 30.221 29.460 0.057 0.000 1.133 329 W HN 0.563 nan 8.180 nan 0.000 0.592 330 V N -0.777 119.372 119.914 0.392 0.000 2.970 330 V HA -0.195 3.925 4.120 -0.000 0.000 0.260 330 V C 1.355 177.548 176.094 0.166 0.000 1.100 330 V CA 1.875 64.316 62.300 0.235 0.000 1.122 330 V CB -0.747 31.168 31.823 0.154 0.000 0.721 330 V HN 0.703 nan 8.190 nan 0.000 0.483 331 D N 0.511 121.022 120.400 0.185 0.000 2.349 331 D HA 0.219 4.859 4.640 -0.000 0.000 0.224 331 D C 1.671 178.037 176.300 0.110 0.000 1.029 331 D CA 1.012 55.079 54.000 0.111 0.000 0.879 331 D CB 0.400 41.244 40.800 0.073 0.000 0.906 331 D HN 0.774 nan 8.370 nan 0.000 0.528 332 G N 0.212 109.103 108.800 0.152 0.000 2.259 332 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 332 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 332 G C 0.397 175.386 174.900 0.149 0.000 1.001 332 G CA 0.172 45.347 45.100 0.125 0.000 0.627 332 G HN 0.688 nan 8.290 nan 0.000 0.501 333 S N 2.378 118.193 115.700 0.191 0.000 2.572 333 S HA 0.593 5.062 4.470 -0.000 0.000 0.279 333 S C -1.893 172.897 174.600 0.316 0.000 1.341 333 S CA -0.566 57.760 58.200 0.210 0.000 1.043 333 S CB 1.962 65.251 63.200 0.149 0.000 0.887 333 S HN 0.517 nan 8.310 nan 0.000 0.516 334 P HA 0.257 nan 4.420 nan 0.000 0.279 334 P C -0.643 176.803 177.300 0.244 0.000 1.252 334 P CA -0.878 62.338 63.100 0.192 0.000 0.811 334 P CB 0.594 32.370 31.700 0.126 0.000 1.035 335 L N 2.891 124.199 121.223 0.142 0.000 2.485 335 L HA 0.110 4.450 4.340 -0.000 0.000 0.279 335 L C -0.019 176.949 176.870 0.162 0.000 1.124 335 L CA 0.118 55.043 54.840 0.142 0.000 0.888 335 L CB -1.188 40.944 42.059 0.122 0.000 1.217 335 L HN 0.203 nan 8.230 nan 0.000 0.464 336 L N 7.944 129.225 121.223 0.097 0.000 2.456 336 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 336 L C -1.040 175.961 176.870 0.219 0.000 1.189 336 L CA -1.267 53.648 54.840 0.124 0.000 0.846 336 L CB 0.112 42.224 42.059 0.088 0.000 1.111 336 L HN 0.533 nan 8.230 nan 0.000 0.475 337 P HA -0.161 nan 4.420 nan 0.000 0.221 337 P C 1.346 178.738 177.300 0.153 0.000 1.145 337 P CA 1.050 64.245 63.100 0.158 0.000 0.795 337 P CB 0.189 31.957 31.700 0.113 0.000 0.775 338 S N -2.672 113.163 115.700 0.226 0.000 2.561 338 S HA 0.017 4.487 4.470 -0.000 0.000 0.225 338 S C 1.466 176.088 174.600 0.037 0.000 0.977 338 S CA 0.387 58.673 58.200 0.143 0.000 0.926 338 S CB -1.397 61.917 63.200 0.190 0.000 0.769 338 S HN 0.126 nan 8.310 nan 0.000 0.533 339 F N 1.626 121.501 119.950 -0.125 0.000 2.714 339 F HA 0.343 4.870 4.527 -0.000 0.000 0.294 339 F C 2.291 177.725 175.800 -0.610 0.000 1.120 339 F CA -0.113 57.691 58.000 -0.326 0.000 1.398 339 F CB 0.026 39.131 39.000 0.176 0.000 1.120 339 F HN 0.144 nan 8.300 nan 0.000 0.589 340 K N 1.699 122.039 120.400 -0.101 0.000 2.127 340 K HA -0.345 3.975 4.320 -0.000 0.000 0.212 340 K C 1.960 178.432 176.600 -0.214 0.000 1.050 340 K CA 2.411 58.690 56.287 -0.014 0.000 0.929 340 K CB -0.395 32.147 32.500 0.069 0.000 0.715 340 K HN 0.481 nan 8.250 nan 0.000 0.457 341 Q N -0.871 118.661 119.800 -0.447 0.000 2.376 341 Q HA -0.211 4.129 4.340 -0.000 0.000 0.211 341 Q C 1.380 177.068 176.000 -0.520 0.000 0.986 341 Q CA 1.705 57.231 55.803 -0.461 0.000 0.886 341 Q CB -0.509 27.914 28.738 -0.525 0.000 0.927 341 Q HN 0.615 nan 8.270 nan 0.000 0.457 342 Y N -0.702 119.217 120.300 -0.636 0.000 2.457 342 Y HA 0.005 4.555 4.550 -0.000 0.000 0.292 342 Y C 0.490 175.860 175.900 -0.882 0.000 1.125 342 Y CA -0.910 56.574 58.100 -1.027 0.000 1.254 342 Y CB 0.071 37.343 38.460 -1.980 0.000 1.012 342 Y HN 0.090 nan 8.280 nan 0.000 0.555 343 W N 2.553 123.600 121.300 -0.421 0.000 2.193 343 W HA 0.003 4.663 4.660 -0.000 0.000 0.338 343 W C 0.467 176.924 176.519 -0.102 0.000 1.310 343 W CA -0.593 56.650 57.345 -0.169 0.000 1.243 343 W CB 0.191 29.565 29.460 -0.142 0.000 1.165 343 W HN -0.053 nan 8.180 nan 0.000 0.566 344 N N 1.957 120.812 118.700 0.258 0.000 2.288 344 N HA 0.038 4.778 4.740 -0.000 0.000 0.237 344 N C 0.131 175.710 175.510 0.114 0.000 1.311 344 N CA -0.386 52.754 53.050 0.150 0.000 0.909 344 N CB 0.207 38.790 38.487 0.160 0.000 1.167 344 N HN 0.369 nan 8.380 nan 0.000 0.476 345 R N -0.154 120.385 120.500 0.065 0.000 2.537 345 R HA 0.176 4.516 4.340 -0.000 0.000 0.280 345 R C 0.858 177.168 176.300 0.016 0.000 1.058 345 R CA 0.975 57.094 56.100 0.032 0.000 1.057 345 R CB -0.254 30.058 30.300 0.020 0.000 0.973 345 R HN 0.780 nan 8.270 nan 0.000 0.438 346 G N 2.596 111.388 108.800 -0.015 0.000 2.234 346 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 346 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 346 G C -0.284 174.565 174.900 -0.086 0.000 0.987 346 G CA 0.333 45.408 45.100 -0.041 0.000 0.625 346 G HN 0.619 nan 8.290 nan 0.000 0.532 347 E N 1.488 121.635 120.200 -0.087 0.000 2.248 347 E HA 0.492 4.842 4.350 -0.000 0.000 0.272 347 E C -2.442 173.805 176.600 -0.588 0.000 1.008 347 E CA -1.993 54.280 56.400 -0.212 0.000 0.856 347 E CB 1.578 31.285 29.700 0.011 0.000 1.120 347 E HN 0.290 nan 8.360 nan 0.000 0.397 348 P HA 0.144 nan 4.420 nan 0.000 0.286 348 P C -0.195 176.896 177.300 -0.348 0.000 1.269 348 P CA -0.312 62.294 63.100 -0.822 0.000 0.787 348 P CB 0.654 31.564 31.700 -1.317 0.000 0.920 349 N N 1.812 120.409 118.700 -0.172 0.000 2.220 349 N HA -0.048 4.691 4.740 -0.000 0.000 0.195 349 N C 0.551 176.039 175.510 -0.037 0.000 1.123 349 N CA -0.295 52.702 53.050 -0.089 0.000 0.874 349 N CB -0.859 37.591 38.487 -0.062 0.000 0.995 349 N HN 0.245 nan 8.380 nan 0.000 0.498 350 N N -0.203 118.495 118.700 -0.003 0.000 2.708 350 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 350 N C -1.021 174.492 175.510 0.005 0.000 1.097 350 N CA 0.800 53.862 53.050 0.021 0.000 0.710 350 N CB -1.574 36.919 38.487 0.009 0.000 1.032 350 N HN 0.352 nan 8.380 nan 0.000 0.551 351 V N -2.122 117.794 119.914 0.004 0.000 2.450 351 V HA 0.488 4.608 4.120 -0.000 0.000 0.281 351 V C 1.823 177.920 176.094 0.005 0.000 1.019 351 V CA 0.046 62.346 62.300 -0.000 0.000 1.062 351 V CB 0.559 32.380 31.823 -0.003 0.000 0.979 351 V HN 0.656 nan 8.190 nan 0.000 0.477 352 G N 2.280 111.080 108.800 -0.000 0.000 2.153 352 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 352 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 352 G C 0.139 175.040 174.900 0.002 0.000 0.994 352 G CA 0.543 45.644 45.100 0.001 0.000 0.698 352 G HN 1.871 nan 8.290 nan 0.000 0.521 353 E N -0.545 119.654 120.200 -0.002 0.000 3.726 353 E HA -0.128 4.222 4.350 -0.000 0.000 0.165 353 E C -0.105 176.496 176.600 0.001 0.000 1.525 353 E CA 1.316 57.709 56.400 -0.011 0.000 0.867 353 E CB -1.342 28.345 29.700 -0.022 0.000 1.077 353 E HN 0.805 nan 8.360 nan 0.000 0.378 354 E N 2.680 122.893 120.200 0.021 0.000 2.129 354 E HA 0.288 4.638 4.350 -0.000 0.000 0.268 354 E C -0.306 176.322 176.600 0.046 0.000 0.900 354 E CA -0.685 55.752 56.400 0.061 0.000 0.755 354 E CB 1.067 30.833 29.700 0.110 0.000 1.117 354 E HN 0.230 nan 8.360 nan 0.000 0.410 355 D N 1.672 122.032 120.400 -0.068 0.000 2.479 355 D HA 0.122 4.762 4.640 -0.000 0.000 0.218 355 D C -0.423 175.642 176.300 -0.393 0.000 1.177 355 D CA 0.065 53.897 54.000 -0.279 0.000 0.830 355 D CB 0.377 40.959 40.800 -0.363 0.000 1.014 355 D HN 0.241 nan 8.370 nan 0.000 0.503 356 c N 1.167 119.662 118.600 -0.176 0.000 2.507 356 c HA 0.826 5.396 4.570 -0.000 0.000 0.319 356 c C 0.350 174.556 174.090 0.194 0.000 1.208 356 c CA -0.918 55.165 56.329 -0.409 0.000 1.619 356 c CB 1.356 43.187 42.510 -1.133 0.000 2.230 356 c HN 0.307 nan 8.230 nan 0.000 0.492 357 A N 2.637 125.566 122.820 0.181 0.000 2.301 357 A HA 0.773 5.093 4.320 -0.000 0.000 0.312 357 A C -0.342 177.409 177.584 0.278 0.000 1.182 357 A CA -0.308 51.835 52.037 0.175 0.000 0.826 357 A CB 0.483 19.377 19.000 -0.177 0.000 1.134 357 A HN 0.939 nan 8.150 nan 0.000 0.501 358 E N 0.959 121.269 120.200 0.182 0.000 2.393 358 E HA 0.627 4.977 4.350 -0.000 0.000 0.273 358 E C -1.646 174.942 176.600 -0.020 0.000 0.918 358 E CA -0.762 55.738 56.400 0.166 0.000 0.773 358 E CB 1.038 30.844 29.700 0.176 0.000 1.275 358 E HN 0.357 nan 8.360 nan 0.000 0.451 359 F N 1.302 121.322 119.950 0.116 0.000 2.438 359 F HA 0.343 4.869 4.527 -0.000 0.000 0.356 359 F C 0.554 176.456 175.800 0.171 0.000 1.099 359 F CA 0.086 58.162 58.000 0.126 0.000 1.185 359 F CB 1.647 40.668 39.000 0.034 0.000 1.115 359 F HN 0.356 nan 8.300 nan 0.000 0.526 360 S N 2.869 118.789 115.700 0.367 0.000 2.779 360 S HA 0.600 5.070 4.470 -0.000 0.000 0.293 360 S C 0.282 175.019 174.600 0.228 0.000 1.150 360 S CA 0.079 58.497 58.200 0.363 0.000 1.057 360 S CB 0.464 63.930 63.200 0.443 0.000 1.021 360 S HN 1.207 nan 8.310 nan 0.000 0.485 361 G N 5.345 114.191 108.800 0.076 0.000 2.602 361 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.310 361 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.310 361 G C 0.439 175.364 174.900 0.042 0.000 1.183 361 G CA 0.562 45.682 45.100 0.033 0.000 0.979 361 G HN 0.694 nan 8.290 nan 0.000 0.545 362 N N 2.762 121.499 118.700 0.062 0.000 2.236 362 N HA 0.355 5.095 4.740 -0.000 0.000 0.196 362 N C 0.813 176.375 175.510 0.086 0.000 1.114 362 N CA 1.256 54.334 53.050 0.048 0.000 0.859 362 N CB 1.109 39.606 38.487 0.016 0.000 0.982 362 N HN 0.943 nan 8.380 nan 0.000 0.493 363 G N -0.860 108.032 108.800 0.152 0.000 2.947 363 G HA2 0.468 4.428 3.960 -0.000 0.000 0.293 363 G HA3 0.468 4.428 3.960 -0.000 0.000 0.293 363 G C -1.611 173.510 174.900 0.367 0.000 1.243 363 G CA -0.489 44.702 45.100 0.152 0.000 0.802 363 G HN -0.029 nan 8.290 nan 0.000 0.560 364 W N -0.191 121.128 121.300 0.031 0.000 2.576 364 W HA 0.751 5.411 4.660 -0.000 0.000 0.360 364 W C -0.111 176.523 176.519 0.193 0.000 1.109 364 W CA -1.249 56.068 57.345 -0.047 0.000 1.237 364 W CB 1.302 30.494 29.460 -0.446 0.000 1.369 364 W HN 0.595 nan 8.180 nan 0.000 0.609 365 N N 0.850 119.824 118.700 0.456 0.000 2.405 365 N HA 0.194 4.934 4.740 -0.000 0.000 0.274 365 N C -1.836 173.888 175.510 0.356 0.000 1.170 365 N CA -0.486 52.798 53.050 0.391 0.000 0.848 365 N CB 1.557 40.193 38.487 0.249 0.000 1.629 365 N HN 0.323 nan 8.380 nan 0.000 0.481 366 D N 0.879 121.432 120.400 0.255 0.000 2.177 366 D HA 0.421 5.061 4.640 -0.000 0.000 0.247 366 D C -0.905 175.528 176.300 0.221 0.000 1.063 366 D CA -0.006 54.151 54.000 0.261 0.000 0.867 366 D CB 1.700 42.628 40.800 0.213 0.000 1.168 366 D HN 0.435 nan 8.370 nan 0.000 0.445 367 D N 0.216 120.790 120.400 0.290 0.000 2.610 367 D HA 0.253 4.893 4.640 -0.000 0.000 0.271 367 D C -1.020 175.442 176.300 0.269 0.000 1.174 367 D CA -0.647 53.496 54.000 0.238 0.000 0.949 367 D CB 1.633 42.551 40.800 0.198 0.000 1.430 367 D HN 0.047 nan 8.370 nan 0.000 0.467 368 K N 0.482 121.010 120.400 0.215 0.000 2.412 368 K HA 0.150 4.470 4.320 -0.000 0.000 0.284 368 K C 1.005 177.777 176.600 0.286 0.000 1.046 368 K CA 0.005 56.399 56.287 0.178 0.000 0.999 368 K CB 0.010 32.585 32.500 0.126 0.000 0.941 368 K HN 0.320 nan 8.250 nan 0.000 0.474 369 c N 1.914 120.581 118.600 0.111 0.000 2.409 369 c HA -0.134 4.436 4.570 -0.000 0.000 0.288 369 c C 1.725 175.952 174.090 0.229 0.000 1.395 369 c CA 1.094 57.438 56.329 0.024 0.000 1.792 369 c CB -1.653 40.785 42.510 -0.121 0.000 1.847 369 c HN 0.965 nan 8.230 nan 0.000 0.534 370 N N 0.383 119.216 118.700 0.222 0.000 2.463 370 N HA 0.032 4.772 4.740 -0.000 0.000 0.181 370 N C 0.197 175.858 175.510 0.251 0.000 1.078 370 N CA 0.076 53.253 53.050 0.211 0.000 0.902 370 N CB -0.117 38.450 38.487 0.132 0.000 0.970 370 N HN 0.447 nan 8.380 nan 0.000 0.451 371 L N 1.549 122.966 121.223 0.324 0.000 2.380 371 L HA 0.330 4.670 4.340 -0.000 0.000 0.273 371 L C 0.350 177.431 176.870 0.352 0.000 1.138 371 L CA -0.829 54.168 54.840 0.260 0.000 0.832 371 L CB 0.933 43.097 42.059 0.175 0.000 1.124 371 L HN 0.129 nan 8.230 nan 0.000 0.454 372 A N 4.928 127.865 122.820 0.196 0.000 2.328 372 A HA 0.610 4.930 4.320 -0.000 0.000 0.284 372 A C -0.258 177.318 177.584 -0.013 0.000 1.160 372 A CA -0.328 51.821 52.037 0.187 0.000 0.818 372 A CB 0.389 19.457 19.000 0.113 0.000 1.087 372 A HN 0.816 nan 8.150 nan 0.000 0.504 373 K N 0.907 121.263 120.400 -0.074 0.000 2.430 373 K HA 0.581 4.901 4.320 -0.000 0.000 0.268 373 K C -1.188 175.333 176.600 -0.131 0.000 1.043 373 K CA -0.718 55.381 56.287 -0.314 0.000 0.899 373 K CB 1.104 33.166 32.500 -0.729 0.000 1.472 373 K HN 0.522 nan 8.250 nan 0.000 0.451 374 F N 0.509 120.469 119.950 0.017 0.000 2.390 374 F HA 0.369 4.896 4.527 -0.000 0.000 0.307 374 F C 0.269 176.215 175.800 0.244 0.000 1.227 374 F CA 0.350 58.358 58.000 0.013 0.000 1.179 374 F CB 0.410 39.311 39.000 -0.165 0.000 1.280 374 F HN 0.576 nan 8.300 nan 0.000 0.548 375 W N -0.320 121.161 121.300 0.302 0.000 3.074 375 W HA 0.779 5.439 4.660 -0.000 0.000 0.332 375 W C -2.547 174.082 176.519 0.183 0.000 1.253 375 W CA -1.416 56.113 57.345 0.307 0.000 1.180 375 W CB 0.516 30.184 29.460 0.348 0.000 1.445 375 W HN 0.291 nan 8.180 nan 0.000 0.573 376 I N 2.532 123.375 120.570 0.455 0.000 2.545 376 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 376 I C -0.590 175.782 176.117 0.426 0.000 1.040 376 I CA -0.722 60.735 61.300 0.261 0.000 1.068 376 I CB 1.694 39.785 38.000 0.152 0.000 1.251 376 I HN 0.519 nan 8.210 nan 0.000 0.424 377 c N 4.320 123.131 118.600 0.353 0.000 2.399 377 c HA 0.615 5.185 4.570 -0.000 0.000 0.348 377 c C 0.054 174.286 174.090 0.237 0.000 1.183 377 c CA -0.655 55.872 56.329 0.329 0.000 2.023 377 c CB 1.611 44.344 42.510 0.371 0.000 2.361 377 c HN 0.711 nan 8.230 nan 0.000 0.521 378 K N 1.571 122.089 120.400 0.197 0.000 2.464 378 K HA 0.675 4.995 4.320 -0.000 0.000 0.253 378 K C -1.471 175.168 176.600 0.065 0.000 0.933 378 K CA -0.396 55.899 56.287 0.013 0.000 0.801 378 K CB 1.299 33.788 32.500 -0.019 0.000 1.271 378 K HN 0.929 nan 8.250 nan 0.000 0.430 379 K N 0.195 120.587 120.400 -0.014 0.000 2.587 379 K HA 0.254 4.574 4.320 -0.000 0.000 0.276 379 K C -1.169 175.386 176.600 -0.075 0.000 0.956 379 K CA -0.964 55.318 56.287 -0.009 0.000 0.857 379 K CB 1.228 33.743 32.500 0.024 0.000 1.431 379 K HN 0.576 nan 8.250 nan 0.000 0.420 380 S N 0.760 116.424 115.700 -0.061 0.000 2.592 380 S HA 0.540 5.010 4.470 -0.000 0.000 0.271 380 S C 0.672 175.256 174.600 -0.025 0.000 1.326 380 S CA -0.427 57.739 58.200 -0.057 0.000 1.024 380 S CB 1.029 64.208 63.200 -0.035 0.000 0.921 380 S HN 0.826 nan 8.310 nan 0.000 0.527 381 A N 1.819 124.653 122.820 0.024 0.000 2.387 381 A HA 0.620 4.940 4.320 -0.000 0.000 0.251 381 A C 0.847 178.471 177.584 0.068 0.000 1.113 381 A CA -0.055 52.059 52.037 0.129 0.000 0.794 381 A CB -0.794 18.444 19.000 0.397 0.000 1.069 381 A HN 1.538 nan 8.150 nan 0.000 0.506 382 A N 0.000 122.858 122.820 0.063 0.000 2.254 382 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 382 A CA 0.000 52.048 52.037 0.018 0.000 0.836 382 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486