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 2it5_1_A DATA FIRST_RESID 253 DATA SEQUENCE cHPcPWEWTF FQGNcYFMSN SQRNWHDSIT AcKEVGAQLV VIKSAEEQNF DATA SEQUENCE LQLQSSRSNR FTWMGLSDLN QEGTWQWVDG SPLLPSFKQY WNRGEPNNVG DATA SEQUENCE EEDcAEFSGN GWNDDKcNLA KFWIcKKSAA Sc 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 253 c HA 0.000 nan 4.570 nan 0.000 0.325 253 c C 0.000 173.800 174.090 -0.484 0.000 1.270 253 c CA 0.000 56.158 56.329 -0.285 0.000 1.963 253 c CB 0.000 42.425 42.510 -0.142 0.000 2.134 254 H N 1.587 120.670 119.070 0.022 0.000 2.865 254 H HA 0.382 4.932 4.556 -0.010 0.000 0.362 254 H C -2.218 173.111 175.328 0.001 0.000 1.114 254 H CA -1.110 54.946 56.048 0.013 0.000 1.208 254 H CB 2.175 31.971 29.762 0.057 0.000 1.727 254 H HN 0.440 nan 8.280 nan 0.000 0.534 255 P HA -0.112 nan 4.420 nan 0.000 0.216 255 P C 0.006 177.376 177.300 0.118 0.000 1.153 255 P CA 1.303 64.447 63.100 0.072 0.000 0.858 255 P CB 0.438 32.119 31.700 -0.032 0.000 0.789 256 c N -1.938 116.746 118.600 0.140 0.000 2.707 256 c HA 0.529 5.093 4.570 -0.009 0.000 0.313 256 c C -2.312 171.828 174.090 0.084 0.000 1.209 256 c CA -1.676 54.722 56.329 0.115 0.000 1.635 256 c CB 1.355 44.029 42.510 0.273 0.000 2.206 256 c HN 0.091 nan 8.230 nan 0.000 0.485 257 P HA 0.098 nan 4.420 nan 0.000 0.272 257 P C -0.872 176.638 177.300 0.349 0.000 1.240 257 P CA -0.322 62.770 63.100 -0.013 0.000 0.791 257 P CB 0.322 31.701 31.700 -0.535 0.000 0.978 258 W N 1.685 123.051 121.300 0.111 0.000 2.314 258 W HA 0.012 4.667 4.660 -0.010 0.000 0.339 258 W C 1.278 178.019 176.519 0.369 0.000 1.293 258 W CA 0.830 58.276 57.345 0.168 0.000 1.288 258 W CB -0.880 28.648 29.460 0.114 0.000 1.186 258 W HN 0.574 nan 8.180 nan 0.000 0.566 259 E N -0.578 119.890 120.200 0.448 0.000 3.916 259 E HA -0.251 4.094 4.350 -0.009 0.000 0.331 259 E C -0.391 176.451 176.600 0.403 0.000 0.729 259 E CA 1.229 57.851 56.400 0.369 0.000 1.222 259 E CB -1.739 28.188 29.700 0.378 0.000 1.633 259 E HN 0.502 nan 8.360 nan 0.000 0.437 260 W N 0.691 122.141 121.300 0.250 0.000 2.415 260 W HA 0.477 5.130 4.660 -0.011 0.000 0.355 260 W C 0.791 177.448 176.519 0.230 0.000 1.161 260 W CA -0.056 57.456 57.345 0.277 0.000 1.315 260 W CB 0.793 30.421 29.460 0.280 0.000 1.261 260 W HN -0.325 nan 8.180 nan 0.000 0.636 261 T N 2.553 117.406 114.554 0.498 0.000 2.797 261 T HA 0.385 4.730 4.350 -0.009 0.000 0.279 261 T C -1.364 173.671 174.700 0.558 0.000 0.991 261 T CA -0.463 61.908 62.100 0.452 0.000 0.979 261 T CB 0.550 69.649 68.868 0.385 0.000 0.943 261 T HN 0.170 nan 8.240 nan 0.000 0.444 262 F N 4.198 124.344 119.950 0.326 0.000 2.408 262 F HA 0.725 5.247 4.527 -0.009 0.000 0.344 262 F C -1.236 174.693 175.800 0.215 0.000 1.112 262 F CA -1.191 56.962 58.000 0.255 0.000 1.096 262 F CB 0.655 39.742 39.000 0.145 0.000 1.129 262 F HN 0.529 nan 8.300 nan 0.000 0.486 263 F N 5.864 125.356 119.950 -0.762 0.000 2.722 263 F HA 0.255 4.776 4.527 -0.010 0.000 0.336 263 F C -0.631 174.699 175.800 -0.783 0.000 1.216 263 F CA -0.707 56.805 58.000 -0.814 0.000 1.065 263 F CB 1.211 39.446 39.000 -1.275 0.000 1.325 263 F HN 0.673 nan 8.300 nan 0.000 0.524 264 Q N 4.710 123.689 119.800 -1.369 0.000 2.443 264 Q HA -0.204 4.130 4.340 -0.009 0.000 0.337 264 Q C 1.108 176.754 176.000 -0.590 0.000 1.401 264 Q CA 1.243 56.514 55.803 -0.887 0.000 0.943 264 Q CB -1.423 26.782 28.738 -0.889 0.000 1.177 264 Q HN 1.567 nan 8.270 nan 0.000 0.394 265 G N -0.529 107.859 108.800 -0.687 0.000 2.189 265 G HA2 -0.302 3.653 3.960 -0.009 0.000 0.267 265 G HA3 -0.302 3.653 3.960 -0.009 0.000 0.267 265 G C -0.036 174.693 174.900 -0.285 0.000 0.975 265 G CA 0.388 45.318 45.100 -0.284 0.000 0.644 265 G HN 0.472 nan 8.290 nan 0.000 0.537 266 N N -0.777 117.649 118.700 -0.457 0.000 2.292 266 N HA 0.606 5.340 4.740 -0.009 0.000 0.303 266 N C -0.648 174.699 175.510 -0.270 0.000 1.140 266 N CA -0.032 52.829 53.050 -0.315 0.000 0.788 266 N CB 1.848 40.133 38.487 -0.337 0.000 1.361 266 N HN 0.148 nan 8.380 nan 0.000 0.489 267 c N 1.722 120.220 118.600 -0.170 0.000 2.351 267 c HA 0.582 5.146 4.570 -0.009 0.000 0.326 267 c C -0.636 173.552 174.090 0.162 0.000 1.272 267 c CA -0.726 55.707 56.329 0.174 0.000 1.650 267 c CB -0.938 41.732 42.510 0.267 0.000 2.257 267 c HN 0.571 nan 8.230 nan 0.000 0.505 268 Y N 0.930 121.520 120.300 0.483 0.000 2.468 268 Y HA 0.620 5.165 4.550 -0.010 0.000 0.342 268 Y C -0.336 175.595 175.900 0.052 0.000 1.021 268 Y CA -1.018 57.262 58.100 0.299 0.000 1.079 268 Y CB 1.180 39.753 38.460 0.188 0.000 1.226 268 Y HN 0.640 nan 8.280 nan 0.000 0.460 269 F N 3.530 123.247 119.950 -0.389 0.000 2.445 269 F HA 0.605 5.126 4.527 -0.010 0.000 0.348 269 F C -1.394 174.131 175.800 -0.460 0.000 1.125 269 F CA -1.399 56.078 58.000 -0.871 0.000 0.983 269 F CB 0.818 38.809 39.000 -1.683 0.000 1.198 269 F HN 0.379 nan 8.300 nan 0.000 0.436 270 M N 5.722 124.767 119.600 -0.925 0.000 2.094 270 M HA 0.259 4.734 4.480 -0.009 0.000 0.348 270 M C 0.257 175.793 176.300 -1.275 0.000 1.267 270 M CA -0.179 54.639 55.300 -0.803 0.000 1.125 270 M CB 0.858 33.139 32.600 -0.531 0.000 1.527 270 M HN 0.605 nan 8.290 nan 0.000 0.447 271 S N 2.267 117.190 115.700 -1.294 0.000 2.576 271 S HA 0.174 4.638 4.470 -0.009 0.000 0.272 271 S C 0.479 174.761 174.600 -0.530 0.000 1.352 271 S CA -0.260 57.201 58.200 -1.232 0.000 1.021 271 S CB 0.413 62.502 63.200 -1.850 0.000 0.887 271 S HN 0.792 nan 8.310 nan 0.000 0.542 272 N N -0.147 118.382 118.700 -0.283 0.000 2.171 272 N HA 0.182 4.916 4.740 -0.009 0.000 0.212 272 N C -0.461 175.154 175.510 0.175 0.000 1.184 272 N CA 0.006 53.060 53.050 0.007 0.000 0.888 272 N CB 0.617 39.078 38.487 -0.043 0.000 1.038 272 N HN 0.740 nan 8.380 nan 0.000 0.517 273 S N -0.590 115.116 115.700 0.010 0.000 2.709 273 S HA 0.491 4.955 4.470 -0.009 0.000 0.302 273 S C -0.963 173.560 174.600 -0.129 0.000 1.127 273 S CA -0.890 57.306 58.200 -0.007 0.000 0.905 273 S CB 2.041 65.330 63.200 0.149 0.000 1.151 273 S HN -0.043 nan 8.310 nan 0.000 0.510 274 Q N -0.080 119.676 119.800 -0.073 0.000 2.345 274 Q HA 0.706 5.040 4.340 -0.009 0.000 0.268 274 Q C -0.862 175.291 176.000 0.254 0.000 1.054 274 Q CA -0.841 54.958 55.803 -0.006 0.000 0.835 274 Q CB 2.237 30.772 28.738 -0.338 0.000 1.339 274 Q HN 0.608 nan 8.270 nan 0.000 0.447 275 R N 0.511 121.202 120.500 0.318 0.000 2.781 275 R HA 0.312 4.646 4.340 -0.009 0.000 0.269 275 R C -0.970 175.518 176.300 0.313 0.000 1.025 275 R CA -0.939 55.258 56.100 0.162 0.000 0.914 275 R CB 1.300 31.495 30.300 -0.175 0.000 1.236 275 R HN 0.768 nan 8.270 nan 0.000 0.465 276 N N -0.834 118.001 118.700 0.226 0.000 2.408 276 N HA -0.003 4.732 4.740 -0.009 0.000 0.260 276 N C 0.489 176.066 175.510 0.111 0.000 1.242 276 N CA -0.575 52.685 53.050 0.350 0.000 0.959 276 N CB 0.291 38.923 38.487 0.242 0.000 1.201 276 N HN 0.622 nan 8.380 nan 0.000 0.511 277 W N 0.236 121.262 121.300 -0.457 0.000 2.302 277 W HA -0.238 4.411 4.660 -0.018 0.000 0.320 277 W C 1.888 178.076 176.519 -0.552 0.000 1.241 277 W CA 2.206 58.961 57.345 -0.983 0.000 1.264 277 W CB -0.719 27.983 29.460 -1.264 0.000 1.154 277 W HN 0.752 nan 8.180 nan 0.000 0.483 278 H N -1.023 117.957 119.070 -0.150 0.000 2.353 278 H HA -0.152 4.399 4.556 -0.008 0.000 0.300 278 H C 1.757 176.903 175.328 -0.303 0.000 1.090 278 H CA 2.078 57.991 56.048 -0.224 0.000 1.327 278 H CB -0.532 29.199 29.762 -0.051 0.000 1.383 278 H HN 0.019 nan 8.280 nan 0.000 0.508 279 D N -0.525 119.800 120.400 -0.126 0.000 2.269 279 D HA -0.058 4.576 4.640 -0.009 0.000 0.208 279 D C 1.956 177.999 176.300 -0.427 0.000 0.963 279 D CA 0.738 54.613 54.000 -0.208 0.000 0.864 279 D CB -0.095 40.625 40.800 -0.134 0.000 0.936 279 D HN 0.245 nan 8.370 nan 0.000 0.505 280 S N 0.029 115.403 115.700 -0.544 0.000 2.406 280 S HA 0.014 4.479 4.470 -0.009 0.000 0.228 280 S C 2.097 176.309 174.600 -0.647 0.000 1.020 280 S CA 0.178 57.887 58.200 -0.819 0.000 0.965 280 S CB 0.159 63.026 63.200 -0.555 0.000 0.798 280 S HN 0.279 nan 8.310 nan 0.000 0.488 281 I N 1.475 121.686 120.570 -0.598 0.000 2.179 281 I HA -0.187 3.978 4.170 -0.009 0.000 0.242 281 I C 2.480 178.422 176.117 -0.292 0.000 1.088 281 I CA 1.176 62.194 61.300 -0.470 0.000 1.357 281 I CB -0.840 36.836 38.000 -0.541 0.000 1.051 281 I HN 0.262 nan 8.210 nan 0.000 0.409 282 T N 0.912 115.305 114.554 -0.269 0.000 2.708 282 T HA -0.174 4.170 4.350 -0.009 0.000 0.266 282 T C 2.095 176.699 174.700 -0.160 0.000 1.037 282 T CA 1.467 63.461 62.100 -0.176 0.000 1.146 282 T CB -0.412 68.367 68.868 -0.148 0.000 0.865 282 T HN 0.476 nan 8.240 nan 0.000 0.435 283 A N 0.722 123.393 122.820 -0.250 0.000 1.917 283 A HA -0.185 4.130 4.320 -0.009 0.000 0.219 283 A C 2.722 180.294 177.584 -0.019 0.000 1.182 283 A CA 1.836 53.772 52.037 -0.168 0.000 0.633 283 A CB -1.407 17.352 19.000 -0.401 0.000 0.819 283 A HN 0.653 nan 8.150 nan 0.000 0.448 284 c N -0.863 117.717 118.600 -0.034 0.000 2.446 284 c HA -0.043 4.522 4.570 -0.009 0.000 0.277 284 c C 2.684 176.810 174.090 0.060 0.000 1.275 284 c CA 1.158 57.544 56.329 0.095 0.000 1.727 284 c CB -1.036 41.532 42.510 0.097 0.000 2.010 284 c HN 0.618 nan 8.230 nan 0.000 0.486 285 K N 0.917 121.313 120.400 -0.007 0.000 2.103 285 K HA -0.173 4.141 4.320 -0.009 0.000 0.207 285 K C 1.790 178.392 176.600 0.003 0.000 1.048 285 K CA 1.439 57.722 56.287 -0.007 0.000 0.930 285 K CB -0.267 32.211 32.500 -0.037 0.000 0.716 285 K HN 0.630 nan 8.250 nan 0.000 0.444 286 E N 0.551 120.751 120.200 -0.000 0.000 2.265 286 E HA -0.123 4.222 4.350 -0.009 0.000 0.196 286 E C 1.305 177.917 176.600 0.021 0.000 0.996 286 E CA 1.229 57.631 56.400 0.004 0.000 0.832 286 E CB 0.070 29.770 29.700 -0.000 0.000 0.756 286 E HN 0.222 nan 8.360 nan 0.000 0.491 287 V N -2.719 117.226 119.914 0.053 0.000 3.099 287 V HA 0.480 4.594 4.120 -0.009 0.000 0.356 287 V C 0.934 177.062 176.094 0.057 0.000 1.364 287 V CA 0.073 62.416 62.300 0.071 0.000 1.229 287 V CB -0.263 31.652 31.823 0.153 0.000 1.227 287 V HN 0.207 nan 8.190 nan 0.000 0.493 288 G N -0.242 108.577 108.800 0.031 0.000 2.225 288 G HA2 0.013 3.967 3.960 -0.009 0.000 0.267 288 G HA3 0.013 3.967 3.960 -0.009 0.000 0.267 288 G C 0.274 175.196 174.900 0.038 0.000 1.024 288 G CA 0.646 45.752 45.100 0.010 0.000 0.784 288 G HN 1.641 nan 8.290 nan 0.000 0.507 289 A N -1.359 121.519 122.820 0.096 0.000 2.548 289 A HA 0.988 5.302 4.320 -0.009 0.000 0.262 289 A C -0.107 177.534 177.584 0.094 0.000 1.271 289 A CA 0.326 52.444 52.037 0.137 0.000 0.839 289 A CB 1.375 20.564 19.000 0.316 0.000 1.381 289 A HN 1.022 nan 8.150 nan 0.000 0.468 290 Q N -0.481 119.384 119.800 0.107 0.000 2.345 290 Q HA 0.510 4.844 4.340 -0.009 0.000 0.275 290 Q C -1.849 174.212 176.000 0.103 0.000 1.063 290 Q CA -0.852 54.991 55.803 0.066 0.000 0.819 290 Q CB 1.880 30.642 28.738 0.041 0.000 1.356 290 Q HN 0.752 nan 8.270 nan 0.000 0.418 291 L N 4.125 125.378 121.223 0.051 0.000 2.615 291 L HA 0.088 4.422 4.340 -0.009 0.000 0.271 291 L C -0.314 176.655 176.870 0.166 0.000 1.183 291 L CA 0.748 55.643 54.840 0.092 0.000 0.933 291 L CB 0.548 42.544 42.059 -0.104 0.000 1.199 291 L HN 0.593 nan 8.230 nan 0.000 0.487 292 V N 7.248 127.311 119.914 0.249 0.000 2.795 292 V HA -0.101 4.013 4.120 -0.009 0.000 0.298 292 V C 0.021 176.230 176.094 0.193 0.000 1.107 292 V CA 0.536 62.989 62.300 0.256 0.000 1.270 292 V CB 0.140 32.192 31.823 0.381 0.000 0.831 292 V HN 0.525 nan 8.190 nan 0.000 0.473 293 V N 8.937 128.856 119.914 0.008 0.000 2.357 293 V HA 0.415 4.529 4.120 -0.009 0.000 0.284 293 V C 0.240 175.954 176.094 -0.632 0.000 1.018 293 V CA -0.517 61.550 62.300 -0.388 0.000 0.841 293 V CB 1.626 33.258 31.823 -0.318 0.000 0.991 293 V HN 0.704 nan 8.190 nan 0.000 0.437 294 I N 5.983 125.854 120.570 -1.164 0.000 2.322 294 I HA 0.285 4.450 4.170 -0.009 0.000 0.292 294 I C 1.122 176.792 176.117 -0.745 0.000 1.060 294 I CA -0.283 60.632 61.300 -0.642 0.000 1.309 294 I CB 0.834 38.678 38.000 -0.260 0.000 1.415 294 I HN 0.563 nan 8.210 nan 0.000 0.492 295 K N 3.725 123.929 120.400 -0.327 0.000 2.356 295 K HA 0.127 4.442 4.320 -0.009 0.000 0.195 295 K C 0.510 177.214 176.600 0.172 0.000 1.037 295 K CA 0.308 56.506 56.287 -0.149 0.000 1.014 295 K CB 0.307 32.764 32.500 -0.072 0.000 0.815 295 K HN 0.721 nan 8.250 nan 0.000 0.507 296 S N -1.956 113.895 115.700 0.252 0.000 2.579 296 S HA 0.588 5.052 4.470 -0.009 0.000 0.272 296 S C 0.694 175.577 174.600 0.473 0.000 1.141 296 S CA -0.288 58.160 58.200 0.413 0.000 0.843 296 S CB 1.920 65.264 63.200 0.240 0.000 1.122 296 S HN -0.029 nan 8.310 nan 0.000 0.468 297 A N 1.241 124.311 122.820 0.418 0.000 1.933 297 A HA -0.036 4.279 4.320 -0.009 0.000 0.218 297 A C 1.875 179.585 177.584 0.211 0.000 1.175 297 A CA 1.733 53.969 52.037 0.333 0.000 0.628 297 A CB -1.057 18.084 19.000 0.234 0.000 0.814 297 A HN 0.929 nan 8.150 nan 0.000 0.444 298 E N -0.693 119.635 120.200 0.214 0.000 2.051 298 E HA -0.239 4.105 4.350 -0.009 0.000 0.192 298 E C 2.072 178.797 176.600 0.209 0.000 0.991 298 E CA 1.327 57.862 56.400 0.224 0.000 0.799 298 E CB -0.165 29.701 29.700 0.276 0.000 0.748 298 E HN 0.823 nan 8.360 nan 0.000 0.449 299 E N 0.765 121.116 120.200 0.251 0.000 2.058 299 E HA -0.301 4.044 4.350 -0.009 0.000 0.194 299 E C 2.199 178.823 176.600 0.040 0.000 0.997 299 E CA 1.557 58.056 56.400 0.165 0.000 0.801 299 E CB 0.037 29.860 29.700 0.206 0.000 0.746 299 E HN 0.039 nan 8.360 nan 0.000 0.450 300 Q N 1.172 121.028 119.800 0.093 0.000 2.045 300 Q HA -0.224 4.110 4.340 -0.009 0.000 0.206 300 Q C 1.687 177.641 176.000 -0.077 0.000 0.991 300 Q CA 2.404 58.231 55.803 0.040 0.000 0.851 300 Q CB -0.458 28.211 28.738 -0.114 0.000 0.911 300 Q HN 0.285 nan 8.270 nan 0.000 0.418 301 N N -0.461 118.189 118.700 -0.084 0.000 2.149 301 N HA -0.157 4.578 4.740 -0.009 0.000 0.188 301 N C 1.591 177.004 175.510 -0.161 0.000 1.019 301 N CA 1.461 54.455 53.050 -0.094 0.000 0.857 301 N CB -0.519 37.959 38.487 -0.015 0.000 0.997 301 N HN 0.393 nan 8.380 nan 0.000 0.426 302 F N 1.711 121.413 119.950 -0.413 0.000 2.128 302 F HA 0.022 4.543 4.527 -0.010 0.000 0.295 302 F C 2.111 177.581 175.800 -0.550 0.000 1.100 302 F CA 0.886 58.507 58.000 -0.632 0.000 1.260 302 F CB -0.202 37.986 39.000 -1.353 0.000 1.009 302 F HN -0.115 nan 8.300 nan 0.000 0.476 303 L N -0.098 120.866 121.223 -0.432 0.000 2.109 303 L HA -0.166 4.168 4.340 -0.009 0.000 0.207 303 L C 2.473 178.924 176.870 -0.698 0.000 1.086 303 L CA 1.187 55.658 54.840 -0.615 0.000 0.760 303 L CB -0.828 40.942 42.059 -0.482 0.000 0.910 303 L HN 0.206 nan 8.230 nan 0.000 0.437 304 Q N 0.554 120.104 119.800 -0.416 0.000 2.084 304 Q HA -0.230 4.105 4.340 -0.009 0.000 0.202 304 Q C 2.054 177.873 176.000 -0.301 0.000 0.978 304 Q CA 1.757 57.405 55.803 -0.259 0.000 0.844 304 Q CB -0.376 28.328 28.738 -0.057 0.000 0.898 304 Q HN 0.347 nan 8.270 nan 0.000 0.426 305 L N 0.112 121.129 121.223 -0.344 0.000 2.017 305 L HA -0.182 4.152 4.340 -0.009 0.000 0.208 305 L C 1.955 178.586 176.870 -0.397 0.000 1.073 305 L CA 1.844 56.487 54.840 -0.327 0.000 0.745 305 L CB -0.707 41.154 42.059 -0.330 0.000 0.894 305 L HN 0.225 nan 8.230 nan 0.000 0.432 306 Q N -0.250 119.211 119.800 -0.565 0.000 2.084 306 Q HA -0.157 4.177 4.340 -0.009 0.000 0.202 306 Q C 2.454 178.190 176.000 -0.440 0.000 0.978 306 Q CA 1.843 57.324 55.803 -0.537 0.000 0.844 306 Q CB -1.077 27.255 28.738 -0.677 0.000 0.898 306 Q HN 0.784 nan 8.270 nan 0.000 0.426 307 S N 0.963 116.377 115.700 -0.476 0.000 2.368 307 S HA -0.139 4.326 4.470 -0.009 0.000 0.224 307 S C 2.224 176.660 174.600 -0.273 0.000 1.029 307 S CA 1.551 59.514 58.200 -0.395 0.000 0.988 307 S CB -0.496 62.420 63.200 -0.473 0.000 0.838 307 S HN 0.451 nan 8.310 nan 0.000 0.462 308 S N 2.160 117.724 115.700 -0.226 0.000 2.402 308 S HA -0.037 4.427 4.470 -0.009 0.000 0.229 308 S C 1.944 176.430 174.600 -0.190 0.000 1.021 308 S CA 0.956 59.058 58.200 -0.163 0.000 0.974 308 S CB -0.558 62.574 63.200 -0.114 0.000 0.800 308 S HN 0.531 nan 8.310 nan 0.000 0.484 309 R N 2.679 123.046 120.500 -0.221 0.000 2.075 309 R HA -0.012 4.322 4.340 -0.009 0.000 0.232 309 R C 2.426 178.586 176.300 -0.234 0.000 1.126 309 R CA 2.060 58.034 56.100 -0.210 0.000 0.963 309 R CB -1.355 28.812 30.300 -0.221 0.000 0.858 309 R HN 0.599 nan 8.270 nan 0.000 0.435 310 S N 0.346 115.876 115.700 -0.284 0.000 2.440 310 S HA -0.157 4.307 4.470 -0.009 0.000 0.238 310 S C 0.859 175.258 174.600 -0.334 0.000 1.010 310 S CA 0.941 58.943 58.200 -0.330 0.000 0.972 310 S CB -0.516 62.443 63.200 -0.401 0.000 0.774 310 S HN 0.600 nan 8.310 nan 0.000 0.501 311 N N 1.368 119.887 118.700 -0.302 0.000 2.740 311 N HA -0.151 4.584 4.740 -0.009 0.000 0.248 311 N C -0.896 174.358 175.510 -0.427 0.000 1.062 311 N CA 0.704 53.566 53.050 -0.313 0.000 0.704 311 N CB -0.871 37.467 38.487 -0.248 0.000 0.968 311 N HN 0.694 nan 8.380 nan 0.000 0.547 312 R N -0.248 119.975 120.500 -0.463 0.000 2.673 312 R HA 0.357 4.691 4.340 -0.009 0.000 0.281 312 R C -0.473 175.633 176.300 -0.323 0.000 0.991 312 R CA -0.604 55.199 56.100 -0.495 0.000 0.896 312 R CB 0.966 30.826 30.300 -0.733 0.000 1.201 312 R HN 0.003 nan 8.270 nan 0.000 0.457 313 F N 1.310 121.286 119.950 0.043 0.000 2.472 313 F HA 0.212 4.734 4.527 -0.009 0.000 0.364 313 F C 0.565 176.396 175.800 0.052 0.000 1.090 313 F CA 0.165 58.178 58.000 0.021 0.000 1.188 313 F CB 1.283 40.256 39.000 -0.045 0.000 1.105 313 F HN 0.226 nan 8.300 nan 0.000 0.536 314 T N 2.778 117.489 114.554 0.261 0.000 2.848 314 T HA 0.208 4.553 4.350 -0.009 0.000 0.285 314 T C -0.741 174.174 174.700 0.358 0.000 0.995 314 T CA -0.771 61.506 62.100 0.296 0.000 0.970 314 T CB 0.735 69.795 68.868 0.321 0.000 0.976 314 T HN 0.424 nan 8.240 nan 0.000 0.441 315 W N 4.272 125.805 121.300 0.388 0.000 2.170 315 W HA 0.482 5.141 4.660 -0.002 0.000 0.336 315 W C 0.672 177.363 176.519 0.287 0.000 1.283 315 W CA -1.032 56.514 57.345 0.335 0.000 1.224 315 W CB 0.586 30.286 29.460 0.401 0.000 1.132 315 W HN 0.524 nan 8.180 nan 0.000 0.571 316 M N 1.294 121.172 119.600 0.463 0.000 2.690 316 M HA 0.706 5.181 4.480 -0.009 0.000 0.302 316 M C 0.465 176.994 176.300 0.382 0.000 1.234 316 M CA -0.870 54.586 55.300 0.259 0.000 0.853 316 M CB 1.607 34.064 32.600 -0.238 0.000 1.748 316 M HN 0.470 nan 8.290 nan 0.000 0.469 317 G N 1.896 110.923 108.800 0.379 0.000 3.284 317 G HA2 0.437 4.391 3.960 -0.009 0.000 0.251 317 G HA3 0.437 4.391 3.960 -0.009 0.000 0.251 317 G C -1.108 174.101 174.900 0.515 0.000 0.913 317 G CA -0.045 45.315 45.100 0.432 0.000 1.947 317 G HN 0.483 nan 8.290 nan 0.000 0.635 318 L N 1.186 122.607 121.223 0.331 0.000 2.401 318 L HA 0.828 5.163 4.340 -0.009 0.000 0.266 318 L C -0.299 176.589 176.870 0.030 0.000 0.991 318 L CA -0.513 54.306 54.840 -0.036 0.000 0.818 318 L CB 2.397 44.097 42.059 -0.599 0.000 1.321 318 L HN 0.271 nan 8.230 nan 0.000 0.413 319 S N 1.184 116.883 115.700 -0.002 0.000 2.595 319 S HA 0.514 4.978 4.470 -0.009 0.000 0.270 319 S C -1.299 172.888 174.600 -0.688 0.000 1.145 319 S CA -0.233 57.746 58.200 -0.369 0.000 0.825 319 S CB 1.457 64.121 63.200 -0.894 0.000 1.107 319 S HN 0.699 nan 8.310 nan 0.000 0.461 320 D N 0.879 120.556 120.400 -1.206 0.000 2.696 320 D HA 0.244 4.878 4.640 -0.009 0.000 0.269 320 D C 1.119 177.048 176.300 -0.619 0.000 1.319 320 D CA -0.482 52.876 54.000 -1.071 0.000 0.826 320 D CB -0.397 39.403 40.800 -1.667 0.000 1.086 320 D HN 0.452 nan 8.370 nan 0.000 0.481 321 L N 0.089 121.019 121.223 -0.488 0.000 2.012 321 L HA -0.184 4.150 4.340 -0.009 0.000 0.210 321 L C 2.000 178.747 176.870 -0.205 0.000 1.073 321 L CA 1.205 55.860 54.840 -0.309 0.000 0.748 321 L CB -0.373 41.538 42.059 -0.247 0.000 0.891 321 L HN 0.091 nan 8.230 nan 0.000 0.431 322 N N -0.720 117.874 118.700 -0.176 0.000 2.216 322 N HA -0.106 4.628 4.740 -0.009 0.000 0.183 322 N C 0.639 176.073 175.510 -0.126 0.000 1.017 322 N CA 0.852 53.833 53.050 -0.115 0.000 0.861 322 N CB 0.019 38.460 38.487 -0.076 0.000 0.986 322 N HN 0.210 nan 8.380 nan 0.000 0.428 323 Q N 0.749 120.445 119.800 -0.175 0.000 2.350 323 Q HA 0.183 4.517 4.340 -0.009 0.000 0.255 323 Q C -1.700 174.163 176.000 -0.227 0.000 0.951 323 Q CA -0.472 55.236 55.803 -0.158 0.000 0.751 323 Q CB 1.329 30.001 28.738 -0.111 0.000 1.296 323 Q HN -0.041 nan 8.270 nan 0.000 0.453 324 E N 1.990 122.066 120.200 -0.207 0.000 2.652 324 E HA 0.258 4.603 4.350 -0.009 0.000 0.255 324 E C 1.016 177.494 176.600 -0.203 0.000 0.952 324 E CA 2.131 58.392 56.400 -0.230 0.000 0.947 324 E CB -0.012 29.598 29.700 -0.150 0.000 0.912 324 E HN 0.783 nan 8.360 nan 0.000 0.489 325 G N 3.438 112.080 108.800 -0.263 0.000 2.268 325 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.240 325 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.240 325 G C 0.394 175.234 174.900 -0.100 0.000 1.010 325 G CA 0.275 45.307 45.100 -0.114 0.000 0.618 325 G HN 0.655 nan 8.290 nan 0.000 0.516 326 T N 1.546 115.962 114.554 -0.230 0.000 2.832 326 T HA 0.456 4.800 4.350 -0.009 0.000 0.313 326 T C -0.365 174.178 174.700 -0.260 0.000 1.035 326 T CA -0.297 61.729 62.100 -0.124 0.000 0.950 326 T CB 0.208 69.026 68.868 -0.083 0.000 0.984 326 T HN 0.304 nan 8.240 nan 0.000 0.486 327 W N 3.104 124.410 121.300 0.010 0.000 2.345 327 W HA 0.408 5.066 4.660 -0.003 0.000 0.308 327 W C 0.679 177.135 176.519 -0.104 0.000 1.273 327 W CA -0.556 56.768 57.345 -0.036 0.000 1.243 327 W CB 0.473 29.974 29.460 0.068 0.000 1.260 327 W HN 0.478 nan 8.180 nan 0.000 0.509 328 Q N 3.391 123.183 119.800 -0.013 0.000 2.356 328 Q HA 0.346 4.681 4.340 -0.009 0.000 0.270 328 Q C -1.040 174.954 176.000 -0.009 0.000 1.058 328 Q CA -0.851 54.950 55.803 -0.004 0.000 0.802 328 Q CB 1.445 30.200 28.738 0.028 0.000 1.303 328 Q HN 0.535 nan 8.270 nan 0.000 0.444 329 W N 2.086 123.463 121.300 0.127 0.000 2.161 329 W HA 0.141 4.794 4.660 -0.011 0.000 0.344 329 W C 1.686 178.273 176.519 0.113 0.000 1.262 329 W CA -0.453 56.957 57.345 0.109 0.000 1.270 329 W CB 0.720 30.217 29.460 0.061 0.000 1.126 329 W HN 0.569 nan 8.180 nan 0.000 0.598 330 V N -0.713 119.439 119.914 0.396 0.000 2.913 330 V HA -0.233 3.882 4.120 -0.009 0.000 0.260 330 V C 1.514 177.710 176.094 0.169 0.000 1.098 330 V CA 2.012 64.457 62.300 0.242 0.000 1.121 330 V CB -0.805 31.108 31.823 0.150 0.000 0.714 330 V HN 0.718 nan 8.190 nan 0.000 0.487 331 D N 0.916 121.426 120.400 0.183 0.000 2.312 331 D HA 0.162 4.796 4.640 -0.009 0.000 0.211 331 D C 1.746 178.117 176.300 0.119 0.000 0.964 331 D CA 1.353 55.420 54.000 0.112 0.000 0.877 331 D CB 0.214 41.057 40.800 0.071 0.000 0.924 331 D HN 0.825 nan 8.370 nan 0.000 0.515 332 G N -0.283 108.617 108.800 0.167 0.000 2.316 332 G HA2 -0.230 3.724 3.960 -0.009 0.000 0.203 332 G HA3 -0.230 3.724 3.960 -0.009 0.000 0.203 332 G C 0.309 175.315 174.900 0.177 0.000 0.999 332 G CA 0.273 45.458 45.100 0.143 0.000 0.649 332 G HN 0.599 nan 8.290 nan 0.000 0.489 333 S N 3.089 118.923 115.700 0.223 0.000 2.568 333 S HA 0.530 4.994 4.470 -0.009 0.000 0.282 333 S C -1.803 173.028 174.600 0.386 0.000 1.338 333 S CA 0.003 58.364 58.200 0.269 0.000 1.045 333 S CB 1.112 64.451 63.200 0.233 0.000 0.873 333 S HN 0.420 nan 8.310 nan 0.000 0.516 334 P HA 0.265 nan 4.420 nan 0.000 0.285 334 P C -0.913 176.617 177.300 0.383 0.000 1.269 334 P CA -0.904 62.366 63.100 0.283 0.000 0.844 334 P CB 0.698 32.522 31.700 0.206 0.000 1.094 335 L N 2.590 123.970 121.223 0.262 0.000 2.410 335 L HA 0.158 4.492 4.340 -0.009 0.000 0.273 335 L C -0.250 176.876 176.870 0.426 0.000 1.144 335 L CA 0.110 55.150 54.840 0.333 0.000 0.863 335 L CB -0.837 41.350 42.059 0.214 0.000 1.140 335 L HN 0.214 nan 8.230 nan 0.000 0.463 336 L N 7.289 128.879 121.223 0.612 0.000 2.439 336 L HA 0.301 4.635 4.340 -0.009 0.000 0.261 336 L C -1.230 175.851 176.870 0.351 0.000 1.153 336 L CA -1.610 53.520 54.840 0.483 0.000 0.808 336 L CB 0.251 42.640 42.059 0.551 0.000 1.126 336 L HN 0.506 nan 8.230 nan 0.000 0.460 337 P HA -0.156 nan 4.420 nan 0.000 0.218 337 P C 1.346 178.644 177.300 -0.003 0.000 1.148 337 P CA 1.179 64.336 63.100 0.095 0.000 0.822 337 P CB 0.180 31.915 31.700 0.059 0.000 0.784 338 S N -2.382 113.255 115.700 -0.106 0.000 2.489 338 S HA -0.022 4.443 4.470 -0.009 0.000 0.228 338 S C 1.343 175.701 174.600 -0.404 0.000 0.995 338 S CA 0.673 58.696 58.200 -0.296 0.000 0.934 338 S CB -1.245 61.714 63.200 -0.402 0.000 0.771 338 S HN 0.037 nan 8.310 nan 0.000 0.522 339 F N 1.659 121.630 119.950 0.035 0.000 2.754 339 F HA 0.409 4.931 4.527 -0.008 0.000 0.297 339 F C 1.970 177.610 175.800 -0.267 0.000 1.122 339 F CA -0.189 57.843 58.000 0.053 0.000 1.400 339 F CB -0.114 39.116 39.000 0.382 0.000 1.117 339 F HN 0.088 nan 8.300 nan 0.000 0.587 340 K N 0.705 121.091 120.400 -0.023 0.000 2.504 340 K HA -0.134 4.180 4.320 -0.009 0.000 0.195 340 K C 1.685 178.192 176.600 -0.156 0.000 1.036 340 K CA 0.714 56.993 56.287 -0.013 0.000 0.984 340 K CB -0.226 32.385 32.500 0.184 0.000 0.788 340 K HN 0.478 nan 8.250 nan 0.000 0.488 341 Q N -0.773 118.761 119.800 -0.443 0.000 2.472 341 Q HA -0.086 4.248 4.340 -0.009 0.000 0.208 341 Q C 0.784 176.425 176.000 -0.598 0.000 0.958 341 Q CA 1.033 56.541 55.803 -0.491 0.000 0.932 341 Q CB -0.137 28.238 28.738 -0.605 0.000 1.007 341 Q HN 0.432 nan 8.270 nan 0.000 0.508 342 Y N -0.894 119.084 120.300 -0.537 0.000 2.511 342 Y HA 0.128 4.672 4.550 -0.010 0.000 0.279 342 Y C 0.198 175.667 175.900 -0.720 0.000 1.157 342 Y CA -1.012 56.602 58.100 -0.809 0.000 1.300 342 Y CB 0.165 37.738 38.460 -1.480 0.000 1.052 342 Y HN 0.081 nan 8.280 nan 0.000 0.529 343 W N 2.131 123.237 121.300 -0.324 0.000 2.170 343 W HA 0.017 4.670 4.660 -0.012 0.000 0.342 343 W C 0.343 176.819 176.519 -0.072 0.000 1.294 343 W CA -0.459 56.810 57.345 -0.126 0.000 1.246 343 W CB 0.261 29.652 29.460 -0.115 0.000 1.156 343 W HN -0.078 nan 8.180 nan 0.000 0.572 344 N N 2.454 121.324 118.700 0.285 0.000 2.518 344 N HA 0.033 4.768 4.740 -0.009 0.000 0.266 344 N C 0.221 175.801 175.510 0.116 0.000 1.196 344 N CA -0.349 52.800 53.050 0.163 0.000 0.947 344 N CB 0.433 39.017 38.487 0.161 0.000 1.098 344 N HN 0.299 nan 8.380 nan 0.000 0.450 345 R N 0.998 121.540 120.500 0.070 0.000 2.485 345 R HA -0.036 4.298 4.340 -0.009 0.000 0.304 345 R C 0.767 177.083 176.300 0.027 0.000 0.934 345 R CA 1.356 57.479 56.100 0.038 0.000 1.102 345 R CB -0.521 29.795 30.300 0.026 0.000 0.906 345 R HN 0.876 nan 8.270 nan 0.000 0.407 346 G N 3.002 111.803 108.800 0.003 0.000 2.175 346 G HA2 -0.194 3.760 3.960 -0.009 0.000 0.244 346 G HA3 -0.194 3.760 3.960 -0.009 0.000 0.244 346 G C -0.323 174.548 174.900 -0.048 0.000 0.982 346 G CA 0.142 45.231 45.100 -0.019 0.000 0.641 346 G HN 0.600 nan 8.290 nan 0.000 0.527 347 E N 0.887 121.058 120.200 -0.048 0.000 2.235 347 E HA 0.567 4.911 4.350 -0.009 0.000 0.265 347 E C -2.482 173.861 176.600 -0.430 0.000 0.940 347 E CA -1.860 54.454 56.400 -0.144 0.000 0.819 347 E CB 2.148 31.871 29.700 0.038 0.000 1.206 347 E HN 0.243 nan 8.360 nan 0.000 0.409 348 P HA 0.203 nan 4.420 nan 0.000 0.288 348 P C -0.137 176.990 177.300 -0.288 0.000 1.267 348 P CA -0.345 62.360 63.100 -0.659 0.000 0.815 348 P CB 0.834 31.856 31.700 -1.129 0.000 0.989 349 N N 1.189 119.803 118.700 -0.144 0.000 2.197 349 N HA -0.044 4.691 4.740 -0.009 0.000 0.201 349 N C 0.548 176.033 175.510 -0.040 0.000 1.148 349 N CA -0.283 52.719 53.050 -0.080 0.000 0.883 349 N CB -0.924 37.530 38.487 -0.056 0.000 1.012 349 N HN 0.267 nan 8.380 nan 0.000 0.507 350 N N -0.182 118.510 118.700 -0.014 0.000 2.693 350 N HA -0.184 4.550 4.740 -0.009 0.000 0.249 350 N C -0.748 174.759 175.510 -0.006 0.000 1.119 350 N CA 0.860 53.911 53.050 0.003 0.000 0.717 350 N CB -1.627 36.853 38.487 -0.012 0.000 1.071 350 N HN 0.430 nan 8.380 nan 0.000 0.555 351 V N -2.195 117.715 119.914 -0.006 0.000 2.434 351 V HA 0.500 4.615 4.120 -0.009 0.000 0.281 351 V C 1.688 177.781 176.094 -0.001 0.000 1.005 351 V CA 0.272 62.568 62.300 -0.007 0.000 1.089 351 V CB 0.503 32.321 31.823 -0.009 0.000 0.978 351 V HN 0.703 nan 8.190 nan 0.000 0.474 352 G N 2.570 111.367 108.800 -0.004 0.000 2.143 352 G HA2 -0.237 3.717 3.960 -0.009 0.000 0.249 352 G HA3 -0.237 3.717 3.960 -0.009 0.000 0.249 352 G C 0.154 175.054 174.900 0.000 0.000 0.981 352 G CA 0.648 45.748 45.100 -0.000 0.000 0.665 352 G HN 2.118 nan 8.290 nan 0.000 0.528 353 E N -0.352 119.845 120.200 -0.006 0.000 3.726 353 E HA -0.126 4.218 4.350 -0.009 0.000 0.165 353 E C -0.202 176.396 176.600 -0.003 0.000 1.525 353 E CA 1.307 57.697 56.400 -0.016 0.000 0.867 353 E CB -1.438 28.249 29.700 -0.022 0.000 1.077 353 E HN 0.784 nan 8.360 nan 0.000 0.378 354 E N 2.850 123.057 120.200 0.012 0.000 2.102 354 E HA 0.268 4.612 4.350 -0.009 0.000 0.263 354 E C -0.444 176.181 176.600 0.040 0.000 0.894 354 E CA -0.706 55.726 56.400 0.052 0.000 0.746 354 E CB 1.021 30.776 29.700 0.093 0.000 1.129 354 E HN 0.229 nan 8.360 nan 0.000 0.416 355 D N 1.548 121.909 120.400 -0.065 0.000 2.440 355 D HA 0.123 4.757 4.640 -0.009 0.000 0.216 355 D C -0.481 175.613 176.300 -0.342 0.000 1.150 355 D CA 0.103 53.954 54.000 -0.248 0.000 0.832 355 D CB 0.300 40.900 40.800 -0.333 0.000 0.992 355 D HN 0.245 nan 8.370 nan 0.000 0.502 356 c N 0.893 119.403 118.600 -0.150 0.000 2.626 356 c HA 0.855 5.420 4.570 -0.009 0.000 0.310 356 c C 0.318 174.533 174.090 0.208 0.000 1.191 356 c CA -1.072 55.027 56.329 -0.383 0.000 1.517 356 c CB 1.410 43.200 42.510 -1.200 0.000 2.102 356 c HN 0.295 nan 8.230 nan 0.000 0.479 357 A N 2.219 125.150 122.820 0.185 0.000 2.303 357 A HA 0.826 5.141 4.320 -0.009 0.000 0.317 357 A C -0.410 177.317 177.584 0.239 0.000 1.149 357 A CA -0.325 51.790 52.037 0.130 0.000 0.822 357 A CB 0.559 19.386 19.000 -0.288 0.000 1.131 357 A HN 0.943 nan 8.150 nan 0.000 0.493 358 E N 0.508 120.753 120.200 0.074 0.000 2.408 358 E HA 0.618 4.962 4.350 -0.009 0.000 0.275 358 E C -1.648 174.891 176.600 -0.102 0.000 0.935 358 E CA -0.737 55.678 56.400 0.026 0.000 0.775 358 E CB 1.047 30.729 29.700 -0.030 0.000 1.277 358 E HN 0.365 nan 8.360 nan 0.000 0.455 359 F N 1.292 121.291 119.950 0.080 0.000 2.438 359 F HA 0.365 4.887 4.527 -0.009 0.000 0.356 359 F C 0.565 176.483 175.800 0.198 0.000 1.099 359 F CA 0.035 58.113 58.000 0.130 0.000 1.185 359 F CB 1.658 40.700 39.000 0.070 0.000 1.115 359 F HN 0.363 nan 8.300 nan 0.000 0.526 360 S N 2.866 118.808 115.700 0.404 0.000 2.733 360 S HA 0.601 5.066 4.470 -0.009 0.000 0.294 360 S C 0.236 175.006 174.600 0.284 0.000 1.149 360 S CA 0.080 58.517 58.200 0.395 0.000 1.034 360 S CB 0.477 63.872 63.200 0.324 0.000 1.015 360 S HN 1.217 nan 8.310 nan 0.000 0.486 361 G N 5.351 114.272 108.800 0.202 0.000 2.596 361 G HA2 -0.325 3.630 3.960 -0.009 0.000 0.304 361 G HA3 -0.325 3.630 3.960 -0.009 0.000 0.304 361 G C 0.505 175.465 174.900 0.100 0.000 1.189 361 G CA 0.548 45.715 45.100 0.112 0.000 0.986 361 G HN 0.710 nan 8.290 nan 0.000 0.548 362 N N 2.685 121.444 118.700 0.098 0.000 2.280 362 N HA 0.296 5.030 4.740 -0.009 0.000 0.192 362 N C 0.893 176.479 175.510 0.127 0.000 1.109 362 N CA 1.255 54.355 53.050 0.082 0.000 0.855 362 N CB 1.085 39.602 38.487 0.050 0.000 0.974 362 N HN 0.931 nan 8.380 nan 0.000 0.482 363 G N -0.730 108.183 108.800 0.187 0.000 3.058 363 G HA2 0.462 4.417 3.960 -0.009 0.000 0.282 363 G HA3 0.462 4.417 3.960 -0.009 0.000 0.282 363 G C -1.593 173.555 174.900 0.412 0.000 1.248 363 G CA -0.509 44.711 45.100 0.199 0.000 0.822 363 G HN -0.031 nan 8.290 nan 0.000 0.579 364 W N -0.194 121.133 121.300 0.045 0.000 2.497 364 W HA 0.747 5.403 4.660 -0.008 0.000 0.359 364 W C -0.027 176.587 176.519 0.159 0.000 1.131 364 W CA -1.194 56.119 57.345 -0.054 0.000 1.280 364 W CB 1.245 30.420 29.460 -0.475 0.000 1.319 364 W HN 0.581 nan 8.180 nan 0.000 0.626 365 N N 0.818 119.755 118.700 0.394 0.000 2.405 365 N HA 0.188 4.922 4.740 -0.009 0.000 0.274 365 N C -1.896 173.781 175.510 0.279 0.000 1.170 365 N CA -0.482 52.762 53.050 0.322 0.000 0.848 365 N CB 1.493 40.075 38.487 0.157 0.000 1.629 365 N HN 0.317 nan 8.380 nan 0.000 0.481 366 D N 0.845 121.367 120.400 0.203 0.000 2.175 366 D HA 0.436 5.070 4.640 -0.009 0.000 0.248 366 D C -0.890 175.514 176.300 0.174 0.000 1.047 366 D CA -0.028 54.105 54.000 0.222 0.000 0.883 366 D CB 1.731 42.664 40.800 0.221 0.000 1.180 366 D HN 0.428 nan 8.370 nan 0.000 0.438 367 D N 0.123 120.671 120.400 0.246 0.000 2.652 367 D HA 0.246 4.880 4.640 -0.009 0.000 0.285 367 D C -0.962 175.496 176.300 0.263 0.000 1.173 367 D CA -0.628 53.489 54.000 0.194 0.000 0.981 367 D CB 1.672 42.539 40.800 0.113 0.000 1.440 367 D HN 0.045 nan 8.370 nan 0.000 0.485 368 K N 0.332 120.859 120.400 0.213 0.000 2.447 368 K HA 0.136 4.450 4.320 -0.009 0.000 0.281 368 K C 1.002 177.781 176.600 0.299 0.000 1.031 368 K CA 0.042 56.441 56.287 0.186 0.000 1.019 368 K CB 0.112 32.693 32.500 0.136 0.000 0.918 368 K HN 0.323 nan 8.250 nan 0.000 0.476 369 c N 1.682 120.346 118.600 0.108 0.000 2.432 369 c HA -0.072 4.492 4.570 -0.009 0.000 0.282 369 c C 1.917 176.124 174.090 0.194 0.000 1.388 369 c CA 0.493 56.813 56.329 -0.016 0.000 1.777 369 c CB -0.921 41.508 42.510 -0.134 0.000 1.882 369 c HN 0.887 nan 8.230 nan 0.000 0.520 370 N N 0.214 119.042 118.700 0.214 0.000 2.398 370 N HA 0.101 4.836 4.740 -0.009 0.000 0.188 370 N C 0.135 175.795 175.510 0.250 0.000 1.122 370 N CA -0.166 53.009 53.050 0.208 0.000 0.866 370 N CB 0.137 38.701 38.487 0.128 0.000 0.970 370 N HN 0.506 nan 8.380 nan 0.000 0.462 371 L N 1.209 122.641 121.223 0.348 0.000 2.436 371 L HA 0.294 4.628 4.340 -0.009 0.000 0.265 371 L C 0.284 177.387 176.870 0.388 0.000 1.168 371 L CA -0.692 54.328 54.840 0.299 0.000 0.815 371 L CB 1.098 43.297 42.059 0.234 0.000 1.109 371 L HN 0.011 nan 8.230 nan 0.000 0.462 372 A N 3.836 126.790 122.820 0.223 0.000 2.274 372 A HA 0.647 4.961 4.320 -0.009 0.000 0.309 372 A C -0.487 177.139 177.584 0.069 0.000 1.226 372 A CA -0.455 51.706 52.037 0.208 0.000 0.853 372 A CB 0.541 19.608 19.000 0.111 0.000 1.146 372 A HN 0.779 nan 8.150 nan 0.000 0.518 373 K N 0.885 121.315 120.400 0.050 0.000 2.430 373 K HA 0.592 4.907 4.320 -0.009 0.000 0.268 373 K C -1.240 175.360 176.600 -0.000 0.000 1.043 373 K CA -0.693 55.503 56.287 -0.151 0.000 0.899 373 K CB 1.170 33.300 32.500 -0.618 0.000 1.472 373 K HN 0.525 nan 8.250 nan 0.000 0.451 374 F N 0.505 120.512 119.950 0.095 0.000 2.390 374 F HA 0.400 4.922 4.527 -0.009 0.000 0.307 374 F C 0.191 176.187 175.800 0.327 0.000 1.227 374 F CA 0.277 58.350 58.000 0.121 0.000 1.179 374 F CB 0.494 39.437 39.000 -0.096 0.000 1.280 374 F HN 0.557 nan 8.300 nan 0.000 0.548 375 W N -0.170 121.313 121.300 0.304 0.000 3.075 375 W HA 0.786 5.443 4.660 -0.004 0.000 0.334 375 W C -2.486 174.152 176.519 0.198 0.000 1.243 375 W CA -1.327 56.198 57.345 0.300 0.000 1.170 375 W CB 0.605 30.251 29.460 0.310 0.000 1.452 375 W HN 0.265 nan 8.180 nan 0.000 0.572 376 I N 3.116 123.926 120.570 0.401 0.000 2.418 376 I HA 0.370 4.534 4.170 -0.009 0.000 0.287 376 I C -0.538 175.820 176.117 0.402 0.000 1.008 376 I CA -0.612 60.835 61.300 0.244 0.000 1.104 376 I CB 1.268 39.406 38.000 0.230 0.000 1.264 376 I HN 0.480 nan 8.210 nan 0.000 0.438 377 c N 5.049 123.864 118.600 0.358 0.000 2.364 377 c HA 0.565 5.130 4.570 -0.009 0.000 0.356 377 c C 0.193 174.451 174.090 0.279 0.000 1.201 377 c CA -0.576 55.960 56.329 0.345 0.000 2.227 377 c CB 1.258 43.979 42.510 0.353 0.000 2.387 377 c HN 0.713 nan 8.230 nan 0.000 0.546 378 K N 2.208 122.743 120.400 0.224 0.000 2.468 378 K HA 0.652 4.966 4.320 -0.009 0.000 0.252 378 K C -1.172 175.463 176.600 0.059 0.000 0.932 378 K CA -0.395 55.910 56.287 0.031 0.000 0.794 378 K CB 1.192 33.648 32.500 -0.073 0.000 1.241 378 K HN 0.925 nan 8.250 nan 0.000 0.428 379 K N 0.633 121.030 120.400 -0.005 0.000 2.555 379 K HA 0.274 4.588 4.320 -0.009 0.000 0.279 379 K C -1.184 175.359 176.600 -0.095 0.000 0.986 379 K CA -0.923 55.350 56.287 -0.024 0.000 0.880 379 K CB 1.584 34.088 32.500 0.005 0.000 1.474 379 K HN 0.387 nan 8.250 nan 0.000 0.433 380 S N 0.293 115.945 115.700 -0.079 0.000 2.562 380 S HA 0.378 4.843 4.470 -0.009 0.000 0.281 380 S C 0.030 174.598 174.600 -0.053 0.000 1.333 380 S CA -0.088 58.069 58.200 -0.073 0.000 1.052 380 S CB 0.064 63.234 63.200 -0.050 0.000 0.884 380 S HN 0.696 nan 8.310 nan 0.000 0.506 381 A N 3.401 126.213 122.820 -0.012 0.000 2.371 381 A HA 0.661 4.975 4.320 -0.009 0.000 0.257 381 A C 0.405 178.022 177.584 0.055 0.000 1.089 381 A CA -0.153 51.930 52.037 0.077 0.000 0.794 381 A CB 0.119 19.279 19.000 0.267 0.000 1.029 381 A HN 1.259 nan 8.150 nan 0.000 0.488 382 A N 1.784 124.631 122.820 0.045 0.000 2.320 382 A HA 0.574 4.889 4.320 -0.009 0.000 0.287 382 A C 0.408 178.010 177.584 0.029 0.000 1.181 382 A CA -0.211 51.836 52.037 0.017 0.000 0.831 382 A CB 0.072 19.068 19.000 -0.006 0.000 1.102 382 A HN 0.793 nan 8.150 nan 0.000 0.513 383 S N 0.583 116.293 115.700 0.016 0.000 2.480 383 S HA 0.624 5.089 4.470 -0.009 0.000 0.286 383 S C -0.045 174.549 174.600 -0.010 0.000 1.180 383 S CA -0.146 58.059 58.200 0.009 0.000 1.075 383 S CB 0.343 63.550 63.200 0.012 0.000 0.996 383 S HN 1.375 nan 8.310 nan 0.000 0.487 384 c N 0.000 118.587 118.600 -0.021 0.000 2.653 384 c HA 0.000 4.564 4.570 -0.009 0.000 0.325 384 c CA 0.000 56.310 56.329 -0.031 0.000 1.963 384 c CB 0.000 42.485 42.510 -0.041 0.000 2.134 384 c HN 0.000 nan 8.230 nan 0.000 0.568