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_I 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 0.000 177.296 177.300 -0.007 0.000 1.155 255 P CA 0.000 63.062 63.100 -0.063 0.000 0.800 255 P CB 0.000 31.594 31.700 -0.177 0.000 0.726 256 c N 1.549 120.168 118.600 0.032 0.000 2.407 256 c HA 0.757 5.326 4.570 -0.001 0.000 0.366 256 c C -2.126 171.957 174.090 -0.011 0.000 1.213 256 c CA -0.829 55.531 56.329 0.052 0.000 2.011 256 c CB 1.187 43.842 42.510 0.241 0.000 2.306 256 c HN 0.304 nan 8.230 nan 0.000 0.527 257 P HA 0.089 nan 4.420 nan 0.000 0.274 257 P C -0.866 176.550 177.300 0.193 0.000 1.256 257 P CA -0.420 62.577 63.100 -0.172 0.000 0.795 257 P CB 0.324 31.588 31.700 -0.727 0.000 1.038 258 W N 2.029 123.391 121.300 0.104 0.000 2.314 258 W HA -0.031 4.629 4.660 0.000 0.000 0.339 258 W C 0.798 177.541 176.519 0.375 0.000 1.293 258 W CA 1.004 58.466 57.345 0.194 0.000 1.288 258 W CB -0.202 29.340 29.460 0.136 0.000 1.186 258 W HN 0.516 nan 8.180 nan 0.000 0.566 259 E N 2.006 121.989 120.200 -0.361 0.000 3.547 259 E HA -0.286 4.064 4.350 -0.001 0.000 0.300 259 E C -0.546 176.110 176.600 0.094 0.000 0.857 259 E CA 1.455 57.641 56.400 -0.356 0.000 1.039 259 E CB -1.848 27.460 29.700 -0.654 0.000 1.524 259 E HN 0.536 nan 8.360 nan 0.000 0.457 260 W N 0.734 122.070 121.300 0.059 0.000 2.303 260 W HA 0.349 5.008 4.660 -0.001 0.000 0.334 260 W C 0.947 177.559 176.519 0.154 0.000 1.197 260 W CA 0.067 57.520 57.345 0.180 0.000 1.262 260 W CB 0.820 30.410 29.460 0.217 0.000 1.153 260 W HN -0.316 nan 8.180 nan 0.000 0.596 261 T N 3.649 118.442 114.554 0.397 0.000 2.837 261 T HA 0.309 4.658 4.350 -0.001 0.000 0.285 261 T C -1.110 173.894 174.700 0.507 0.000 0.984 261 T CA -0.363 61.954 62.100 0.363 0.000 1.049 261 T CB 0.306 69.342 68.868 0.280 0.000 0.947 261 T HN 0.139 nan 8.240 nan 0.000 0.472 262 F N 4.174 124.291 119.950 0.279 0.000 2.408 262 F HA 0.671 5.197 4.527 -0.001 0.000 0.344 262 F C -1.173 174.758 175.800 0.218 0.000 1.112 262 F CA -1.599 56.553 58.000 0.252 0.000 1.096 262 F CB 0.584 39.667 39.000 0.138 0.000 1.129 262 F HN 0.497 nan 8.300 nan 0.000 0.486 263 F N 6.154 125.569 119.950 -0.891 0.000 2.915 263 F HA 0.269 4.796 4.527 -0.001 0.000 0.350 263 F C -0.775 174.536 175.800 -0.815 0.000 1.248 263 F CA -0.641 56.817 58.000 -0.903 0.000 1.084 263 F CB 0.947 39.352 39.000 -0.991 0.000 1.391 263 F HN 0.667 nan 8.300 nan 0.000 0.548 264 Q N 4.410 123.418 119.800 -1.320 0.000 2.434 264 Q HA -0.194 4.146 4.340 -0.001 0.000 0.366 264 Q C 1.116 176.861 176.000 -0.426 0.000 1.398 264 Q CA 1.123 56.460 55.803 -0.776 0.000 1.074 264 Q CB -1.509 26.743 28.738 -0.810 0.000 1.236 264 Q HN 1.474 nan 8.270 nan 0.000 0.329 265 G N 0.188 108.806 108.800 -0.304 0.000 2.168 265 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.263 265 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.263 265 G C -0.130 174.780 174.900 0.016 0.000 0.977 265 G CA 0.320 45.445 45.100 0.042 0.000 0.659 265 G HN 0.532 nan 8.290 nan 0.000 0.533 266 N N -0.827 117.813 118.700 -0.100 0.000 2.225 266 N HA 0.522 5.261 4.740 -0.001 0.000 0.298 266 N C -0.767 174.752 175.510 0.016 0.000 1.076 266 N CA -0.134 52.882 53.050 -0.056 0.000 0.792 266 N CB 1.844 40.265 38.487 -0.110 0.000 1.498 266 N HN 0.118 nan 8.380 nan 0.000 0.474 267 c N 2.344 120.944 118.600 -0.001 0.000 2.281 267 c HA 0.532 5.102 4.570 -0.001 0.000 0.325 267 c C -0.509 173.786 174.090 0.341 0.000 1.282 267 c CA -0.738 55.775 56.329 0.307 0.000 1.640 267 c CB -1.543 41.146 42.510 0.299 0.000 2.288 267 c HN 0.537 nan 8.230 nan 0.000 0.507 268 Y N 1.390 121.988 120.300 0.497 0.000 2.446 268 Y HA 0.641 5.191 4.550 -0.001 0.000 0.338 268 Y C -0.269 175.584 175.900 -0.079 0.000 1.055 268 Y CA -1.157 57.095 58.100 0.253 0.000 1.101 268 Y CB 1.009 39.567 38.460 0.164 0.000 1.221 268 Y HN 0.636 nan 8.280 nan 0.000 0.460 269 F N 3.361 122.999 119.950 -0.520 0.000 2.499 269 F HA 0.611 5.138 4.527 -0.000 0.000 0.333 269 F C -1.512 173.964 175.800 -0.541 0.000 1.138 269 F CA -1.325 56.116 58.000 -0.933 0.000 0.945 269 F CB 0.883 38.802 39.000 -1.803 0.000 1.181 269 F HN 0.375 nan 8.300 nan 0.000 0.435 270 M N 5.321 124.244 119.600 -1.128 0.000 2.108 270 M HA 0.290 4.769 4.480 -0.001 0.000 0.354 270 M C 0.146 175.606 176.300 -1.401 0.000 1.229 270 M CA -0.165 54.561 55.300 -0.957 0.000 1.081 270 M CB 1.136 33.332 32.600 -0.672 0.000 1.606 270 M HN 0.601 nan 8.290 nan 0.000 0.467 271 S N 2.416 117.418 115.700 -1.165 0.000 2.617 271 S HA 0.413 4.882 4.470 -0.001 0.000 0.269 271 S C 0.484 174.827 174.600 -0.428 0.000 1.292 271 S CA -0.604 56.990 58.200 -1.011 0.000 1.010 271 S CB 0.741 62.967 63.200 -1.624 0.000 0.944 271 S HN 0.673 nan 8.310 nan 0.000 0.536 272 N N 0.408 118.996 118.700 -0.187 0.000 2.184 272 N HA 0.176 4.916 4.740 -0.001 0.000 0.206 272 N C -0.079 175.542 175.510 0.185 0.000 1.151 272 N CA 0.193 53.289 53.050 0.077 0.000 0.878 272 N CB 0.660 39.143 38.487 -0.007 0.000 1.014 272 N HN 0.766 nan 8.380 nan 0.000 0.512 273 S N -0.307 115.429 115.700 0.060 0.000 2.690 273 S HA 0.549 5.018 4.470 -0.001 0.000 0.291 273 S C -0.346 174.236 174.600 -0.030 0.000 1.138 273 S CA -0.663 57.579 58.200 0.070 0.000 1.013 273 S CB 2.005 65.353 63.200 0.247 0.000 1.053 273 S HN 0.020 nan 8.310 nan 0.000 0.539 274 Q N 0.526 120.290 119.800 -0.060 0.000 2.337 274 Q HA 0.629 4.969 4.340 -0.001 0.000 0.270 274 Q C -0.840 175.252 176.000 0.154 0.000 1.043 274 Q CA -0.669 55.083 55.803 -0.086 0.000 0.794 274 Q CB 2.328 30.810 28.738 -0.427 0.000 1.281 274 Q HN 0.673 nan 8.270 nan 0.000 0.446 275 R N 0.638 121.311 120.500 0.289 0.000 2.817 275 R HA 0.361 4.701 4.340 -0.001 0.000 0.268 275 R C -0.763 175.750 176.300 0.354 0.000 1.027 275 R CA -1.112 55.115 56.100 0.211 0.000 0.928 275 R CB 0.931 31.260 30.300 0.047 0.000 1.228 275 R HN 0.716 nan 8.270 nan 0.000 0.469 276 N N -0.774 118.091 118.700 0.275 0.000 2.354 276 N HA -0.052 4.687 4.740 -0.001 0.000 0.246 276 N C 0.407 176.059 175.510 0.238 0.000 1.285 276 N CA -0.512 52.773 53.050 0.392 0.000 0.925 276 N CB 0.392 39.030 38.487 0.253 0.000 1.174 276 N HN 0.654 nan 8.380 nan 0.000 0.478 277 W N -0.083 121.053 121.300 -0.273 0.000 2.318 277 W HA -0.223 4.437 4.660 -0.000 0.000 0.313 277 W C 1.768 177.992 176.519 -0.492 0.000 1.221 277 W CA 2.010 58.839 57.345 -0.859 0.000 1.266 277 W CB -0.507 28.321 29.460 -1.052 0.000 1.150 277 W HN 0.728 nan 8.180 nan 0.000 0.496 278 H N -1.031 117.996 119.070 -0.072 0.000 2.363 278 H HA -0.099 4.457 4.556 -0.001 0.000 0.301 278 H C 1.755 176.939 175.328 -0.239 0.000 1.074 278 H CA 1.921 57.873 56.048 -0.160 0.000 1.354 278 H CB -0.602 29.155 29.762 -0.009 0.000 1.397 278 H HN -0.024 nan 8.280 nan 0.000 0.516 279 D N -0.392 119.968 120.400 -0.065 0.000 2.263 279 D HA -0.092 4.548 4.640 -0.001 0.000 0.208 279 D C 1.897 177.974 176.300 -0.373 0.000 0.971 279 D CA 0.934 54.846 54.000 -0.148 0.000 0.867 279 D CB -0.093 40.665 40.800 -0.071 0.000 0.929 279 D HN 0.262 nan 8.370 nan 0.000 0.492 280 S N -0.139 115.252 115.700 -0.516 0.000 2.388 280 S HA 0.040 4.510 4.470 -0.001 0.000 0.223 280 S C 2.134 176.319 174.600 -0.690 0.000 1.034 280 S CA 0.100 57.763 58.200 -0.896 0.000 0.963 280 S CB 0.182 62.959 63.200 -0.704 0.000 0.827 280 S HN 0.246 nan 8.310 nan 0.000 0.481 281 I N 2.131 122.348 120.570 -0.589 0.000 2.099 281 I HA -0.213 3.957 4.170 -0.001 0.000 0.239 281 I C 2.862 178.795 176.117 -0.306 0.000 1.066 281 I CA 1.682 62.696 61.300 -0.478 0.000 1.324 281 I CB -1.052 36.617 38.000 -0.552 0.000 1.037 281 I HN 0.403 nan 8.210 nan 0.000 0.401 282 T N -0.785 113.613 114.554 -0.259 0.000 3.025 282 T HA -0.050 4.299 4.350 -0.001 0.000 0.270 282 T C 1.708 176.302 174.700 -0.177 0.000 1.126 282 T CA 0.957 62.956 62.100 -0.167 0.000 1.105 282 T CB -0.277 68.520 68.868 -0.118 0.000 0.884 282 T HN 0.385 nan 8.240 nan 0.000 0.522 283 A N 0.518 123.157 122.820 -0.302 0.000 1.878 283 A HA 0.132 4.452 4.320 -0.001 0.000 0.213 283 A C 2.616 180.129 177.584 -0.119 0.000 1.192 283 A CA 0.886 52.742 52.037 -0.301 0.000 0.619 283 A CB -1.065 17.459 19.000 -0.795 0.000 0.837 283 A HN 0.671 nan 8.150 nan 0.000 0.446 284 c N -0.203 118.332 118.600 -0.107 0.000 2.437 284 c HA 0.026 4.595 4.570 -0.001 0.000 0.283 284 c C 2.552 176.671 174.090 0.048 0.000 1.424 284 c CA 0.901 57.279 56.329 0.081 0.000 1.782 284 c CB -1.167 41.407 42.510 0.107 0.000 1.833 284 c HN 0.564 nan 8.230 nan 0.000 0.532 285 K N 0.979 121.365 120.400 -0.023 0.000 2.062 285 K HA -0.102 4.218 4.320 -0.001 0.000 0.205 285 K C 1.820 178.421 176.600 0.001 0.000 1.051 285 K CA 1.050 57.327 56.287 -0.017 0.000 0.941 285 K CB -0.172 32.302 32.500 -0.044 0.000 0.719 285 K HN 0.578 nan 8.250 nan 0.000 0.440 286 E N 0.549 120.749 120.200 -0.000 0.000 2.333 286 E HA -0.144 4.206 4.350 -0.001 0.000 0.200 286 E C 0.991 177.607 176.600 0.027 0.000 1.010 286 E CA 1.201 57.608 56.400 0.012 0.000 0.841 286 E CB 0.048 29.758 29.700 0.016 0.000 0.757 286 E HN 0.211 nan 8.360 nan 0.000 0.508 287 V N -3.895 116.049 119.914 0.050 0.000 2.991 287 V HA 0.498 4.618 4.120 -0.001 0.000 0.355 287 V C 0.767 176.874 176.094 0.023 0.000 1.384 287 V CA -0.045 62.284 62.300 0.048 0.000 1.171 287 V CB 0.067 31.963 31.823 0.122 0.000 1.190 287 V HN 0.138 nan 8.190 nan 0.000 0.540 288 G N 0.479 109.289 108.800 0.015 0.000 2.321 288 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.287 288 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.287 288 G C 0.331 175.246 174.900 0.025 0.000 1.018 288 G CA 0.768 45.869 45.100 0.002 0.000 0.855 288 G HN 1.796 nan 8.290 nan 0.000 0.507 289 A N -1.104 121.766 122.820 0.085 0.000 2.322 289 A HA 0.899 5.219 4.320 -0.001 0.000 0.327 289 A C 0.033 177.681 177.584 0.106 0.000 1.134 289 A CA -0.075 52.055 52.037 0.155 0.000 0.831 289 A CB 1.359 20.585 19.000 0.375 0.000 1.288 289 A HN 0.723 nan 8.150 nan 0.000 0.472 290 Q N 0.740 120.606 119.800 0.110 0.000 2.337 290 Q HA 0.487 4.827 4.340 -0.001 0.000 0.266 290 Q C -1.394 174.659 176.000 0.088 0.000 1.023 290 Q CA -0.639 55.202 55.803 0.064 0.000 0.829 290 Q CB 1.506 30.272 28.738 0.046 0.000 1.306 290 Q HN 0.787 nan 8.270 nan 0.000 0.449 291 L N 5.604 126.844 121.223 0.027 0.000 2.704 291 L HA 0.053 4.393 4.340 -0.001 0.000 0.279 291 L C 0.064 177.009 176.870 0.126 0.000 1.147 291 L CA -0.015 54.853 54.840 0.048 0.000 0.994 291 L CB 0.177 42.135 42.059 -0.168 0.000 1.332 291 L HN 0.672 nan 8.230 nan 0.000 0.471 292 V N 5.819 125.848 119.914 0.191 0.000 3.233 292 V HA -0.228 3.892 4.120 -0.001 0.000 0.265 292 V C -0.150 176.072 176.094 0.213 0.000 1.650 292 V CA 0.786 63.219 62.300 0.221 0.000 1.577 292 V CB 0.151 32.158 31.823 0.307 0.000 0.822 292 V HN 0.451 nan 8.190 nan 0.000 0.416 293 V N 9.057 129.016 119.914 0.075 0.000 2.380 293 V HA 0.419 4.538 4.120 -0.001 0.000 0.286 293 V C 0.288 176.099 176.094 -0.472 0.000 1.015 293 V CA -0.538 61.638 62.300 -0.208 0.000 0.834 293 V CB 1.519 33.225 31.823 -0.194 0.000 1.009 293 V HN 0.749 nan 8.190 nan 0.000 0.428 294 I N 4.331 124.454 120.570 -0.744 0.000 2.648 294 I HA 0.170 4.339 4.170 -0.001 0.000 0.284 294 I C 1.018 176.835 176.117 -0.500 0.000 1.153 294 I CA 0.172 61.213 61.300 -0.431 0.000 1.426 294 I CB 0.747 38.638 38.000 -0.182 0.000 1.381 294 I HN 0.550 nan 8.210 nan 0.000 0.571 295 K N 2.818 123.189 120.400 -0.049 0.000 2.474 295 K HA 0.166 4.486 4.320 -0.001 0.000 0.204 295 K C -0.221 176.598 176.600 0.366 0.000 1.220 295 K CA 0.183 56.551 56.287 0.135 0.000 0.966 295 K CB 0.583 33.118 32.500 0.057 0.000 1.049 295 K HN 0.756 nan 8.250 nan 0.000 0.554 296 S N -1.809 114.105 115.700 0.356 0.000 2.627 296 S HA 0.687 5.156 4.470 -0.001 0.000 0.283 296 S C 0.650 175.490 174.600 0.400 0.000 1.127 296 S CA -0.463 57.947 58.200 0.350 0.000 0.863 296 S CB 1.613 64.947 63.200 0.222 0.000 1.121 296 S HN -0.051 nan 8.310 nan 0.000 0.479 297 A N 0.506 123.525 122.820 0.332 0.000 1.968 297 A HA 0.058 4.377 4.320 -0.001 0.000 0.217 297 A C 1.672 179.373 177.584 0.194 0.000 1.169 297 A CA 1.378 53.596 52.037 0.302 0.000 0.638 297 A CB -0.961 18.205 19.000 0.277 0.000 0.812 297 A HN 0.870 nan 8.150 nan 0.000 0.446 298 E N 0.249 120.571 120.200 0.202 0.000 2.106 298 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 298 E C 1.815 178.568 176.600 0.255 0.000 0.984 298 E CA 1.209 57.740 56.400 0.219 0.000 0.806 298 E CB -0.277 29.562 29.700 0.231 0.000 0.750 298 E HN 0.809 nan 8.360 nan 0.000 0.458 299 E N 0.712 121.079 120.200 0.277 0.000 2.051 299 E HA -0.308 4.041 4.350 -0.001 0.000 0.192 299 E C 2.144 178.764 176.600 0.032 0.000 0.991 299 E CA 1.346 57.846 56.400 0.167 0.000 0.799 299 E CB 0.018 29.876 29.700 0.264 0.000 0.748 299 E HN 0.171 nan 8.360 nan 0.000 0.449 300 Q N 1.280 121.132 119.800 0.086 0.000 2.077 300 Q HA -0.222 4.117 4.340 -0.001 0.000 0.206 300 Q C 1.689 177.652 176.000 -0.061 0.000 0.989 300 Q CA 2.427 58.243 55.803 0.022 0.000 0.853 300 Q CB -0.487 28.151 28.738 -0.168 0.000 0.907 300 Q HN 0.279 nan 8.270 nan 0.000 0.418 301 N N -0.342 118.325 118.700 -0.055 0.000 2.120 301 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 301 N C 1.624 177.071 175.510 -0.104 0.000 1.024 301 N CA 1.498 54.513 53.050 -0.058 0.000 0.852 301 N CB -0.580 37.913 38.487 0.011 0.000 1.003 301 N HN 0.446 nan 8.380 nan 0.000 0.424 302 F N 1.697 121.466 119.950 -0.302 0.000 2.186 302 F HA -0.025 4.502 4.527 -0.001 0.000 0.299 302 F C 2.061 177.554 175.800 -0.512 0.000 1.090 302 F CA 0.895 58.601 58.000 -0.489 0.000 1.307 302 F CB -0.165 38.216 39.000 -1.032 0.000 1.019 302 F HN -0.098 nan 8.300 nan 0.000 0.489 303 L N -0.038 120.800 121.223 -0.641 0.000 2.023 303 L HA -0.177 4.162 4.340 -0.001 0.000 0.205 303 L C 2.576 179.011 176.870 -0.724 0.000 1.073 303 L CA 1.406 55.767 54.840 -0.799 0.000 0.745 303 L CB -0.905 40.856 42.059 -0.497 0.000 0.900 303 L HN 0.165 nan 8.230 nan 0.000 0.435 304 Q N 0.490 120.080 119.800 -0.350 0.000 2.197 304 Q HA -0.218 4.121 4.340 -0.001 0.000 0.207 304 Q C 2.082 177.925 176.000 -0.262 0.000 0.984 304 Q CA 1.781 57.493 55.803 -0.150 0.000 0.869 304 Q CB -0.350 28.399 28.738 0.018 0.000 0.906 304 Q HN 0.450 nan 8.270 nan 0.000 0.426 305 L N -0.417 120.599 121.223 -0.344 0.000 2.017 305 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 305 L C 2.540 179.167 176.870 -0.405 0.000 1.073 305 L CA 1.215 55.859 54.840 -0.327 0.000 0.745 305 L CB -0.646 41.221 42.059 -0.321 0.000 0.894 305 L HN 0.255 nan 8.230 nan 0.000 0.432 306 Q N 0.053 119.490 119.800 -0.605 0.000 2.029 306 Q HA -0.219 4.121 4.340 -0.001 0.000 0.209 306 Q C 2.420 178.153 176.000 -0.445 0.000 0.999 306 Q CA 2.287 57.743 55.803 -0.578 0.000 0.857 306 Q CB -0.657 27.643 28.738 -0.730 0.000 0.926 306 Q HN 0.481 nan 8.270 nan 0.000 0.415 307 S N 0.550 115.983 115.700 -0.444 0.000 2.368 307 S HA -0.095 4.374 4.470 -0.001 0.000 0.224 307 S C 2.099 176.580 174.600 -0.199 0.000 1.029 307 S CA 1.038 59.054 58.200 -0.308 0.000 0.988 307 S CB -0.291 62.766 63.200 -0.239 0.000 0.838 307 S HN 0.325 nan 8.310 nan 0.000 0.462 308 S N 1.401 116.995 115.700 -0.176 0.000 2.365 308 S HA -0.155 4.315 4.470 -0.001 0.000 0.225 308 S C 2.033 176.560 174.600 -0.121 0.000 1.039 308 S CA 1.286 59.420 58.200 -0.109 0.000 1.033 308 S CB -0.145 62.994 63.200 -0.103 0.000 0.887 308 S HN 0.464 nan 8.310 nan 0.000 0.447 309 R N 0.737 121.138 120.500 -0.167 0.000 2.057 309 R HA -0.003 4.337 4.340 -0.001 0.000 0.229 309 R C 2.643 178.845 176.300 -0.163 0.000 1.136 309 R CA 1.646 57.654 56.100 -0.153 0.000 0.952 309 R CB -0.605 29.592 30.300 -0.172 0.000 0.848 309 R HN 0.543 nan 8.270 nan 0.000 0.430 310 S N 0.997 116.568 115.700 -0.215 0.000 2.603 310 S HA -0.032 4.437 4.470 -0.001 0.000 0.229 310 S C 0.205 174.671 174.600 -0.223 0.000 0.972 310 S CA -0.066 57.988 58.200 -0.243 0.000 0.935 310 S CB -0.385 62.612 63.200 -0.339 0.000 0.769 310 S HN 0.273 nan 8.310 nan 0.000 0.536 311 N N 1.796 120.399 118.700 -0.161 0.000 2.667 311 N HA -0.147 4.593 4.740 -0.001 0.000 0.263 311 N C -0.780 174.648 175.510 -0.138 0.000 1.038 311 N CA 0.817 53.808 53.050 -0.098 0.000 0.749 311 N CB -0.921 37.519 38.487 -0.078 0.000 0.892 311 N HN 0.666 nan 8.380 nan 0.000 0.546 312 R N 0.136 120.551 120.500 -0.142 0.000 2.621 312 R HA 0.418 4.757 4.340 -0.001 0.000 0.292 312 R C 0.003 176.391 176.300 0.146 0.000 0.969 312 R CA -0.598 55.398 56.100 -0.173 0.000 0.887 312 R CB 1.306 31.283 30.300 -0.539 0.000 1.180 312 R HN 0.085 nan 8.270 nan 0.000 0.450 313 F N 1.759 121.736 119.950 0.044 0.000 2.506 313 F HA 0.153 4.679 4.527 -0.001 0.000 0.371 313 F C 0.557 176.378 175.800 0.036 0.000 1.078 313 F CA 0.015 58.021 58.000 0.010 0.000 1.195 313 F CB 1.164 40.126 39.000 -0.063 0.000 1.099 313 F HN 0.260 nan 8.300 nan 0.000 0.548 314 T N 2.992 117.698 114.554 0.253 0.000 2.881 314 T HA 0.181 4.531 4.350 -0.001 0.000 0.290 314 T C -0.629 174.314 174.700 0.406 0.000 1.000 314 T CA -0.689 61.573 62.100 0.269 0.000 0.978 314 T CB 0.986 69.966 68.868 0.187 0.000 0.997 314 T HN 0.447 nan 8.240 nan 0.000 0.443 315 W N 3.874 125.400 121.300 0.377 0.000 2.079 315 W HA 0.528 5.187 4.660 -0.001 0.000 0.354 315 W C 0.593 177.308 176.519 0.326 0.000 1.302 315 W CA -0.938 56.610 57.345 0.339 0.000 1.281 315 W CB 0.567 30.244 29.460 0.362 0.000 1.165 315 W HN 0.537 nan 8.180 nan 0.000 0.603 316 M N 0.512 120.444 119.600 0.553 0.000 2.644 316 M HA 0.574 5.053 4.480 -0.001 0.000 0.273 316 M C -0.125 176.382 176.300 0.344 0.000 1.253 316 M CA -0.904 54.607 55.300 0.353 0.000 0.852 316 M CB 1.616 34.255 32.600 0.066 0.000 1.708 316 M HN 0.439 nan 8.290 nan 0.000 0.471 317 G N 2.130 111.121 108.800 0.318 0.000 3.101 317 G HA2 0.471 4.431 3.960 -0.001 0.000 0.272 317 G HA3 0.471 4.431 3.960 -0.001 0.000 0.272 317 G C -1.304 173.872 174.900 0.458 0.000 0.801 317 G CA -0.066 45.241 45.100 0.344 0.000 1.978 317 G HN 0.597 nan 8.290 nan 0.000 0.591 318 L N 1.639 123.057 121.223 0.324 0.000 2.493 318 L HA 0.787 5.127 4.340 -0.001 0.000 0.265 318 L C -0.381 176.528 176.870 0.065 0.000 0.954 318 L CA -0.364 54.428 54.840 -0.081 0.000 0.844 318 L CB 2.257 43.911 42.059 -0.675 0.000 1.302 318 L HN 0.415 nan 8.230 nan 0.000 0.405 319 S N 1.481 117.205 115.700 0.041 0.000 2.636 319 S HA 0.643 5.112 4.470 -0.001 0.000 0.268 319 S C -1.471 172.774 174.600 -0.592 0.000 1.159 319 S CA -0.075 57.978 58.200 -0.246 0.000 0.815 319 S CB 1.645 64.403 63.200 -0.737 0.000 1.130 319 S HN 0.753 nan 8.310 nan 0.000 0.471 320 D N 0.360 120.056 120.400 -1.172 0.000 2.819 320 D HA 0.266 4.906 4.640 -0.001 0.000 0.326 320 D C 0.923 176.823 176.300 -0.668 0.000 1.408 320 D CA -0.470 52.862 54.000 -1.115 0.000 0.811 320 D CB -0.483 39.161 40.800 -1.927 0.000 1.148 320 D HN 0.427 nan 8.370 nan 0.000 0.457 321 L N 0.151 121.070 121.223 -0.506 0.000 1.988 321 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 321 L C 2.516 179.255 176.870 -0.219 0.000 1.071 321 L CA 1.241 55.882 54.840 -0.332 0.000 0.744 321 L CB -0.517 41.377 42.059 -0.276 0.000 0.893 321 L HN 0.222 nan 8.230 nan 0.000 0.433 322 N N 0.201 118.797 118.700 -0.174 0.000 2.043 322 N HA -0.207 4.532 4.740 -0.001 0.000 0.193 322 N C 0.844 176.279 175.510 -0.126 0.000 1.037 322 N CA 1.376 54.360 53.050 -0.111 0.000 0.851 322 N CB 0.216 38.661 38.487 -0.070 0.000 1.027 322 N HN 0.176 nan 8.380 nan 0.000 0.422 323 Q N 1.125 120.824 119.800 -0.168 0.000 2.397 323 Q HA 0.207 4.547 4.340 -0.001 0.000 0.260 323 Q C -1.670 174.191 176.000 -0.232 0.000 1.002 323 Q CA -0.574 55.136 55.803 -0.156 0.000 0.716 323 Q CB 1.210 29.883 28.738 -0.108 0.000 1.258 323 Q HN 0.133 nan 8.270 nan 0.000 0.477 324 E N 2.275 122.343 120.200 -0.220 0.000 2.608 324 E HA 0.249 4.598 4.350 -0.001 0.000 0.259 324 E C 0.987 177.454 176.600 -0.222 0.000 0.951 324 E CA 2.009 58.255 56.400 -0.256 0.000 0.945 324 E CB 0.027 29.626 29.700 -0.169 0.000 0.916 324 E HN 0.784 nan 8.360 nan 0.000 0.477 325 G N 3.432 112.064 108.800 -0.280 0.000 2.268 325 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.240 325 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.240 325 G C 0.366 175.203 174.900 -0.105 0.000 1.010 325 G CA 0.322 45.348 45.100 -0.122 0.000 0.618 325 G HN 0.693 nan 8.290 nan 0.000 0.516 326 T N 1.422 115.838 114.554 -0.230 0.000 2.832 326 T HA 0.465 4.815 4.350 -0.001 0.000 0.313 326 T C -0.490 174.068 174.700 -0.237 0.000 1.035 326 T CA -0.299 61.731 62.100 -0.117 0.000 0.950 326 T CB 0.292 69.114 68.868 -0.077 0.000 0.984 326 T HN 0.307 nan 8.240 nan 0.000 0.486 327 W N 3.081 124.383 121.300 0.002 0.000 2.335 327 W HA 0.448 5.107 4.660 -0.001 0.000 0.306 327 W C 0.633 177.108 176.519 -0.073 0.000 1.216 327 W CA -0.612 56.715 57.345 -0.030 0.000 1.237 327 W CB 0.503 29.999 29.460 0.059 0.000 1.243 327 W HN 0.489 nan 8.180 nan 0.000 0.493 328 Q N 3.330 123.147 119.800 0.028 0.000 2.337 328 Q HA 0.345 4.684 4.340 -0.001 0.000 0.270 328 Q C -0.862 175.156 176.000 0.029 0.000 1.043 328 Q CA -0.856 54.972 55.803 0.042 0.000 0.794 328 Q CB 1.423 30.204 28.738 0.073 0.000 1.281 328 Q HN 0.495 nan 8.270 nan 0.000 0.446 329 W N 2.281 123.688 121.300 0.178 0.000 2.079 329 W HA 0.058 4.718 4.660 -0.001 0.000 0.354 329 W C 1.736 178.341 176.519 0.144 0.000 1.302 329 W CA -0.180 57.258 57.345 0.155 0.000 1.281 329 W CB 0.474 30.009 29.460 0.125 0.000 1.165 329 W HN 0.575 nan 8.180 nan 0.000 0.603 330 V N -0.752 119.407 119.914 0.408 0.000 2.759 330 V HA -0.231 3.888 4.120 -0.001 0.000 0.256 330 V C 1.449 177.657 176.094 0.189 0.000 1.080 330 V CA 2.078 64.526 62.300 0.247 0.000 1.101 330 V CB -0.778 31.126 31.823 0.135 0.000 0.698 330 V HN 0.723 nan 8.190 nan 0.000 0.477 331 D N 0.310 120.843 120.400 0.222 0.000 2.355 331 D HA 0.212 4.852 4.640 -0.001 0.000 0.218 331 D C 1.700 178.095 176.300 0.158 0.000 1.004 331 D CA 1.167 55.256 54.000 0.148 0.000 0.880 331 D CB 0.552 41.416 40.800 0.107 0.000 0.911 331 D HN 0.776 nan 8.370 nan 0.000 0.528 332 G N 0.578 109.507 108.800 0.215 0.000 2.349 332 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.213 332 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.213 332 G C 0.452 175.495 174.900 0.239 0.000 1.044 332 G CA 0.295 45.508 45.100 0.188 0.000 0.633 332 G HN 0.824 nan 8.290 nan 0.000 0.506 333 S N 2.769 118.636 115.700 0.278 0.000 2.550 333 S HA 0.468 4.938 4.470 -0.001 0.000 0.285 333 S C -1.478 173.414 174.600 0.486 0.000 1.326 333 S CA 0.249 58.647 58.200 0.329 0.000 1.037 333 S CB 1.421 64.783 63.200 0.269 0.000 0.838 333 S HN 0.681 nan 8.310 nan 0.000 0.519 334 P HA 0.285 nan 4.420 nan 0.000 0.279 334 P C -0.738 176.875 177.300 0.522 0.000 1.276 334 P CA -0.887 62.435 63.100 0.369 0.000 0.801 334 P CB 0.564 32.418 31.700 0.256 0.000 1.127 335 L N 1.881 123.352 121.223 0.414 0.000 2.356 335 L HA 0.200 4.540 4.340 -0.001 0.000 0.282 335 L C 0.087 177.254 176.870 0.494 0.000 1.132 335 L CA -0.324 54.832 54.840 0.527 0.000 0.923 335 L CB -1.503 40.784 42.059 0.380 0.000 1.278 335 L HN 0.166 nan 8.230 nan 0.000 0.436 336 L N 6.828 128.383 121.223 0.554 0.000 2.653 336 L HA -0.048 4.291 4.340 -0.001 0.000 0.288 336 L C -0.998 175.966 176.870 0.156 0.000 1.243 336 L CA -0.915 54.075 54.840 0.251 0.000 0.906 336 L CB -0.247 41.840 42.059 0.046 0.000 1.154 336 L HN 0.463 nan 8.230 nan 0.000 0.498 337 P HA -0.190 nan 4.420 nan 0.000 0.224 337 P C 1.418 178.694 177.300 -0.040 0.000 1.142 337 P CA 1.313 64.442 63.100 0.048 0.000 0.778 337 P CB 0.156 31.872 31.700 0.028 0.000 0.764 338 S N -1.755 113.862 115.700 -0.139 0.000 2.357 338 S HA -0.148 4.321 4.470 -0.001 0.000 0.221 338 S C 1.687 176.061 174.600 -0.378 0.000 1.031 338 S CA 0.974 59.003 58.200 -0.285 0.000 0.982 338 S CB -1.645 61.312 63.200 -0.404 0.000 0.853 338 S HN 0.006 nan 8.310 nan 0.000 0.458 339 F N 2.684 122.567 119.950 -0.111 0.000 2.216 339 F HA 0.116 4.642 4.527 -0.001 0.000 0.300 339 F C 2.298 177.756 175.800 -0.569 0.000 1.085 339 F CA 0.551 58.370 58.000 -0.302 0.000 1.326 339 F CB -0.766 38.342 39.000 0.180 0.000 1.027 339 F HN 0.128 nan 8.300 nan 0.000 0.497 340 K N 0.491 120.869 120.400 -0.035 0.000 2.227 340 K HA -0.347 3.972 4.320 -0.001 0.000 0.208 340 K C 1.965 178.508 176.600 -0.096 0.000 1.045 340 K CA 2.103 58.432 56.287 0.069 0.000 0.931 340 K CB -0.666 31.889 32.500 0.093 0.000 0.721 340 K HN 0.558 nan 8.250 nan 0.000 0.469 341 Q N -0.173 119.402 119.800 -0.374 0.000 2.368 341 Q HA -0.191 4.148 4.340 -0.001 0.000 0.210 341 Q C 1.272 177.043 176.000 -0.383 0.000 0.982 341 Q CA 1.524 57.097 55.803 -0.384 0.000 0.884 341 Q CB -0.358 28.085 28.738 -0.492 0.000 0.933 341 Q HN 0.580 nan 8.270 nan 0.000 0.460 342 Y N -0.637 119.431 120.300 -0.386 0.000 2.420 342 Y HA 0.016 4.566 4.550 -0.001 0.000 0.292 342 Y C 0.551 176.077 175.900 -0.623 0.000 1.119 342 Y CA -0.979 56.689 58.100 -0.720 0.000 1.229 342 Y CB 0.063 37.624 38.460 -1.497 0.000 1.026 342 Y HN 0.071 nan 8.280 nan 0.000 0.554 343 W N 2.579 123.710 121.300 -0.281 0.000 2.187 343 W HA -0.028 4.631 4.660 -0.001 0.000 0.348 343 W C 0.295 176.761 176.519 -0.087 0.000 1.282 343 W CA -0.288 56.979 57.345 -0.130 0.000 1.271 343 W CB 0.181 29.567 29.460 -0.123 0.000 1.170 343 W HN -0.054 nan 8.180 nan 0.000 0.583 344 N N 2.053 120.893 118.700 0.232 0.000 2.513 344 N HA 0.125 4.864 4.740 -0.001 0.000 0.274 344 N C 0.042 175.609 175.510 0.094 0.000 1.189 344 N CA -0.726 52.396 53.050 0.119 0.000 0.975 344 N CB 0.528 39.073 38.487 0.096 0.000 1.157 344 N HN 0.367 nan 8.380 nan 0.000 0.465 345 R N 0.324 120.853 120.500 0.049 0.000 2.481 345 R HA -0.048 4.292 4.340 -0.001 0.000 0.291 345 R C 0.937 177.244 176.300 0.011 0.000 0.934 345 R CA 1.436 57.550 56.100 0.023 0.000 1.116 345 R CB -0.425 29.882 30.300 0.012 0.000 0.895 345 R HN 0.845 nan 8.270 nan 0.000 0.410 346 G N 2.566 111.357 108.800 -0.014 0.000 2.205 346 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.261 346 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.261 346 G C -0.343 174.519 174.900 -0.063 0.000 0.980 346 G CA 0.412 45.490 45.100 -0.035 0.000 0.632 346 G HN 0.618 nan 8.290 nan 0.000 0.533 347 E N 1.143 121.311 120.200 -0.054 0.000 2.214 347 E HA 0.520 4.870 4.350 -0.001 0.000 0.274 347 E C -2.421 173.883 176.600 -0.493 0.000 0.977 347 E CA -2.094 54.232 56.400 -0.124 0.000 0.827 347 E CB 1.845 31.625 29.700 0.133 0.000 1.130 347 E HN 0.256 nan 8.360 nan 0.000 0.394 348 P HA 0.167 nan 4.420 nan 0.000 0.293 348 P C -0.192 176.958 177.300 -0.250 0.000 1.300 348 P CA -0.376 62.360 63.100 -0.607 0.000 0.792 348 P CB 0.631 31.744 31.700 -0.978 0.000 0.925 349 N N 2.288 120.923 118.700 -0.107 0.000 2.299 349 N HA -0.084 4.655 4.740 -0.001 0.000 0.187 349 N C 0.742 176.244 175.510 -0.014 0.000 1.099 349 N CA -0.151 52.866 53.050 -0.056 0.000 0.867 349 N CB -0.843 37.623 38.487 -0.035 0.000 0.974 349 N HN 0.282 nan 8.380 nan 0.000 0.477 350 N N -0.520 118.195 118.700 0.025 0.000 2.678 350 N HA -0.195 4.544 4.740 -0.001 0.000 0.249 350 N C -1.245 174.279 175.510 0.024 0.000 1.119 350 N CA 0.549 53.627 53.050 0.048 0.000 0.718 350 N CB -1.498 37.006 38.487 0.029 0.000 1.060 350 N HN 0.159 nan 8.380 nan 0.000 0.552 351 V N 0.521 120.448 119.914 0.022 0.000 2.486 351 V HA 0.202 4.322 4.120 -0.001 0.000 0.290 351 V C 1.824 177.930 176.094 0.021 0.000 0.991 351 V CA 1.243 63.552 62.300 0.016 0.000 1.142 351 V CB -0.146 31.686 31.823 0.015 0.000 0.926 351 V HN 0.703 nan 8.190 nan 0.000 0.472 352 G N 4.111 112.919 108.800 0.012 0.000 2.198 352 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.260 352 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.260 352 G C 0.104 175.011 174.900 0.012 0.000 1.025 352 G CA 0.530 45.638 45.100 0.012 0.000 0.769 352 G HN 1.359 nan 8.290 nan 0.000 0.507 353 E N -0.719 119.484 120.200 0.005 0.000 3.726 353 E HA -0.136 4.214 4.350 -0.001 0.000 0.165 353 E C -0.073 176.532 176.600 0.009 0.000 1.525 353 E CA 1.324 57.720 56.400 -0.007 0.000 0.867 353 E CB -1.343 28.345 29.700 -0.021 0.000 1.077 353 E HN 0.802 nan 8.360 nan 0.000 0.378 354 E N 2.887 123.108 120.200 0.034 0.000 2.102 354 E HA 0.253 4.603 4.350 -0.001 0.000 0.263 354 E C -0.411 176.235 176.600 0.076 0.000 0.894 354 E CA -0.621 55.828 56.400 0.082 0.000 0.746 354 E CB 0.977 30.759 29.700 0.136 0.000 1.129 354 E HN 0.237 nan 8.360 nan 0.000 0.416 355 D N 2.053 122.423 120.400 -0.049 0.000 2.501 355 D HA 0.131 4.771 4.640 -0.001 0.000 0.226 355 D C -0.441 175.648 176.300 -0.353 0.000 1.198 355 D CA 0.029 53.871 54.000 -0.263 0.000 0.830 355 D CB 0.327 40.916 40.800 -0.352 0.000 1.014 355 D HN 0.230 nan 8.370 nan 0.000 0.496 356 c N 0.970 119.504 118.600 -0.111 0.000 2.626 356 c HA 0.795 5.365 4.570 -0.001 0.000 0.310 356 c C 0.157 174.368 174.090 0.201 0.000 1.191 356 c CA -0.799 55.319 56.329 -0.350 0.000 1.517 356 c CB 1.544 43.454 42.510 -0.999 0.000 2.102 356 c HN 0.342 nan 8.230 nan 0.000 0.479 357 A N 2.487 125.401 122.820 0.158 0.000 2.312 357 A HA 0.866 5.186 4.320 -0.001 0.000 0.328 357 A C -0.534 177.142 177.584 0.154 0.000 1.158 357 A CA -0.334 51.727 52.037 0.040 0.000 0.821 357 A CB 0.648 19.409 19.000 -0.399 0.000 1.170 357 A HN 0.936 nan 8.150 nan 0.000 0.490 358 E N 0.393 120.559 120.200 -0.055 0.000 2.413 358 E HA 0.624 4.974 4.350 -0.001 0.000 0.277 358 E C -1.604 174.800 176.600 -0.327 0.000 0.958 358 E CA -0.749 55.616 56.400 -0.059 0.000 0.779 358 E CB 0.858 30.541 29.700 -0.029 0.000 1.278 358 E HN 0.322 nan 8.360 nan 0.000 0.456 359 F N 1.263 121.147 119.950 -0.109 0.000 2.467 359 F HA 0.416 4.942 4.527 -0.001 0.000 0.362 359 F C 0.572 176.363 175.800 -0.016 0.000 1.090 359 F CA -0.061 57.910 58.000 -0.049 0.000 1.202 359 F CB 1.584 40.559 39.000 -0.041 0.000 1.113 359 F HN 0.383 nan 8.300 nan 0.000 0.541 360 S N 2.784 118.567 115.700 0.138 0.000 2.779 360 S HA 0.598 5.067 4.470 -0.001 0.000 0.293 360 S C 0.307 174.950 174.600 0.071 0.000 1.150 360 S CA 0.071 58.282 58.200 0.018 0.000 1.057 360 S CB 0.430 63.540 63.200 -0.150 0.000 1.021 360 S HN 1.234 nan 8.310 nan 0.000 0.485 361 G N 5.487 114.344 108.800 0.095 0.000 2.620 361 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.315 361 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.315 361 G C 0.601 175.544 174.900 0.072 0.000 1.179 361 G CA 0.617 45.762 45.100 0.076 0.000 0.971 361 G HN 0.671 nan 8.290 nan 0.000 0.544 362 N N 2.589 121.326 118.700 0.061 0.000 2.254 362 N HA 0.298 5.037 4.740 -0.001 0.000 0.190 362 N C 1.008 176.558 175.510 0.066 0.000 1.107 362 N CA 1.321 54.401 53.050 0.051 0.000 0.869 362 N CB 1.087 39.592 38.487 0.030 0.000 0.983 362 N HN 0.857 nan 8.380 nan 0.000 0.487 363 G N -0.835 108.022 108.800 0.096 0.000 3.214 363 G HA2 0.469 4.429 3.960 -0.001 0.000 0.188 363 G HA3 0.469 4.429 3.960 -0.001 0.000 0.188 363 G C -1.512 173.557 174.900 0.283 0.000 1.126 363 G CA -0.312 44.838 45.100 0.083 0.000 0.796 363 G HN -0.009 nan 8.290 nan 0.000 0.631 364 W N -0.394 120.825 121.300 -0.135 0.000 2.820 364 W HA 0.744 5.404 4.660 -0.000 0.000 0.350 364 W C -0.319 176.165 176.519 -0.059 0.000 1.116 364 W CA -1.238 55.941 57.345 -0.277 0.000 1.146 364 W CB 1.438 30.480 29.460 -0.696 0.000 1.433 364 W HN 0.639 nan 8.180 nan 0.000 0.561 365 N N 0.772 119.583 118.700 0.186 0.000 2.446 365 N HA 0.172 4.912 4.740 -0.001 0.000 0.272 365 N C -1.742 173.900 175.510 0.220 0.000 1.127 365 N CA -0.484 52.704 53.050 0.229 0.000 0.896 365 N CB 1.500 40.020 38.487 0.055 0.000 1.658 365 N HN 0.316 nan 8.380 nan 0.000 0.483 366 D N 0.882 121.443 120.400 0.269 0.000 2.225 366 D HA 0.445 5.085 4.640 -0.001 0.000 0.249 366 D C -0.876 175.552 176.300 0.212 0.000 1.052 366 D CA 0.120 54.289 54.000 0.282 0.000 0.909 366 D CB 1.800 42.817 40.800 0.361 0.000 1.186 366 D HN 0.539 nan 8.370 nan 0.000 0.431 367 D N -0.387 120.176 120.400 0.271 0.000 2.643 367 D HA 0.250 4.889 4.640 -0.001 0.000 0.283 367 D C -1.332 175.139 176.300 0.286 0.000 1.242 367 D CA -0.674 53.467 54.000 0.234 0.000 0.863 367 D CB 1.359 42.270 40.800 0.186 0.000 1.382 367 D HN 0.051 nan 8.370 nan 0.000 0.444 368 K N 0.610 121.154 120.400 0.240 0.000 2.436 368 K HA 0.160 4.480 4.320 -0.001 0.000 0.282 368 K C 0.933 177.720 176.600 0.311 0.000 1.044 368 K CA 0.029 56.437 56.287 0.202 0.000 1.028 368 K CB 0.033 32.625 32.500 0.153 0.000 0.919 368 K HN 0.354 nan 8.250 nan 0.000 0.474 369 c N 2.095 120.767 118.600 0.120 0.000 2.409 369 c HA -0.129 4.441 4.570 -0.001 0.000 0.284 369 c C 1.673 175.899 174.090 0.227 0.000 1.354 369 c CA 0.956 57.301 56.329 0.028 0.000 1.787 369 c CB -1.648 40.803 42.510 -0.100 0.000 1.900 369 c HN 0.979 nan 8.230 nan 0.000 0.520 370 N N 0.718 119.546 118.700 0.213 0.000 2.494 370 N HA 0.021 4.760 4.740 -0.001 0.000 0.182 370 N C 0.228 175.894 175.510 0.259 0.000 1.076 370 N CA 0.445 53.614 53.050 0.199 0.000 0.908 370 N CB -0.402 38.157 38.487 0.119 0.000 0.967 370 N HN 0.423 nan 8.380 nan 0.000 0.449 371 L N 0.684 122.120 121.223 0.356 0.000 2.397 371 L HA 0.391 4.731 4.340 -0.001 0.000 0.271 371 L C 0.246 177.349 176.870 0.388 0.000 1.148 371 L CA -1.017 54.010 54.840 0.311 0.000 0.825 371 L CB 0.716 42.928 42.059 0.255 0.000 1.117 371 L HN 0.143 nan 8.230 nan 0.000 0.456 372 A N 4.374 127.320 122.820 0.210 0.000 2.269 372 A HA 0.554 4.873 4.320 -0.001 0.000 0.302 372 A C -0.277 177.302 177.584 -0.008 0.000 1.266 372 A CA -0.416 51.724 52.037 0.171 0.000 0.894 372 A CB 0.212 19.262 19.000 0.084 0.000 1.147 372 A HN 0.796 nan 8.150 nan 0.000 0.537 373 K N 1.197 121.560 120.400 -0.062 0.000 2.409 373 K HA 0.615 4.934 4.320 -0.001 0.000 0.252 373 K C -1.180 175.360 176.600 -0.101 0.000 1.036 373 K CA -0.693 55.416 56.287 -0.295 0.000 0.871 373 K CB 1.296 33.345 32.500 -0.751 0.000 1.374 373 K HN 0.530 nan 8.250 nan 0.000 0.459 374 F N 1.333 121.281 119.950 -0.002 0.000 2.403 374 F HA 0.288 4.814 4.527 -0.001 0.000 0.320 374 F C 0.329 176.243 175.800 0.190 0.000 1.176 374 F CA 0.177 58.176 58.000 -0.001 0.000 1.206 374 F CB 0.519 39.415 39.000 -0.173 0.000 1.235 374 F HN 0.380 nan 8.300 nan 0.000 0.565 375 W N 0.731 122.191 121.300 0.267 0.000 3.029 375 W HA 0.757 5.416 4.660 -0.001 0.000 0.339 375 W C -1.939 174.662 176.519 0.138 0.000 1.198 375 W CA -1.432 56.067 57.345 0.258 0.000 1.148 375 W CB 0.725 30.352 29.460 0.277 0.000 1.451 375 W HN 0.234 nan 8.180 nan 0.000 0.564 376 I N 2.123 122.906 120.570 0.356 0.000 2.447 376 I HA 0.306 4.476 4.170 -0.001 0.000 0.287 376 I C -0.244 176.057 176.117 0.307 0.000 1.023 376 I CA -0.324 61.078 61.300 0.170 0.000 1.083 376 I CB 1.771 39.812 38.000 0.068 0.000 1.245 376 I HN 0.256 nan 8.210 nan 0.000 0.434 377 c N 4.835 123.604 118.600 0.282 0.000 2.347 377 c HA 0.636 5.205 4.570 -0.001 0.000 0.366 377 c C 0.273 174.494 174.090 0.218 0.000 1.241 377 c CA -0.404 56.098 56.329 0.289 0.000 2.360 377 c CB 1.384 44.093 42.510 0.332 0.000 2.290 377 c HN 0.763 nan 8.230 nan 0.000 0.587 378 K N 0.845 121.377 120.400 0.220 0.000 2.575 378 K HA 0.601 4.921 4.320 -0.001 0.000 0.279 378 K C -1.971 174.673 176.600 0.075 0.000 0.969 378 K CA -0.466 55.837 56.287 0.027 0.000 0.868 378 K CB 1.610 34.041 32.500 -0.115 0.000 1.457 378 K HN 0.942 nan 8.250 nan 0.000 0.426 379 K N -0.079 120.292 120.400 -0.049 0.000 2.740 379 K HA 0.146 4.466 4.320 -0.001 0.000 0.279 379 K C -1.238 175.322 176.600 -0.066 0.000 1.038 379 K CA -0.846 55.421 56.287 -0.033 0.000 0.887 379 K CB 0.697 33.194 32.500 -0.004 0.000 1.411 379 K HN 0.626 nan 8.250 nan 0.000 0.381 380 S N 0.890 116.564 115.700 -0.043 0.000 2.558 380 S HA 0.313 4.783 4.470 -0.001 0.000 0.287 380 S C 0.490 175.095 174.600 0.008 0.000 1.321 380 S CA -0.163 58.028 58.200 -0.015 0.000 1.048 380 S CB 0.567 63.763 63.200 -0.007 0.000 0.844 380 S HN 0.856 nan 8.310 nan 0.000 0.512 381 A N 2.450 125.314 122.820 0.074 0.000 2.328 381 A HA 0.691 5.011 4.320 -0.001 0.000 0.284 381 A C 0.835 178.454 177.584 0.058 0.000 1.160 381 A CA -0.299 51.811 52.037 0.120 0.000 0.818 381 A CB -0.183 19.018 19.000 0.334 0.000 1.087 381 A HN 1.543 nan 8.150 nan 0.000 0.504 382 A N 0.000 122.827 122.820 0.011 0.000 2.254 382 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 382 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 382 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486