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 3osj_1_B DATA FIRST_RESID 264 DATA SEQUENCE RQKYAXKPGL SALEKNAVIK AAYRQIFERD ITKAYSQSIS YLESQVRNGD DATA SEQUENCE ISXKEFVRRL AKSPLYRKQF FEPFINSRAL ELAFRHILGR GPSSREEVQK DATA SEQUENCE YFSIVSSGGL PALVDALVDS QEYADYFGEE TVPYLR 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 264 R HA 0.000 nan 4.340 nan 0.000 0.208 264 R C 0.000 176.177 176.300 -0.205 0.000 0.893 264 R CA 0.000 56.031 56.100 -0.114 0.000 0.921 264 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 265 Q N 2.062 121.736 119.800 -0.209 0.000 2.286 265 Q HA 0.300 4.639 4.340 -0.001 0.000 0.257 265 Q C -0.781 174.889 176.000 -0.549 0.000 0.941 265 Q CA 0.178 55.766 55.803 -0.357 0.000 0.912 265 Q CB 1.448 29.969 28.738 -0.363 0.000 1.192 265 Q HN 0.115 nan 8.270 nan 0.000 0.410 266 K N 2.951 123.030 120.400 -0.535 0.000 2.211 266 K HA 0.346 4.665 4.320 -0.001 0.000 0.275 266 K C -0.883 175.452 176.600 -0.442 0.000 1.024 266 K CA -0.440 55.584 56.287 -0.439 0.000 0.887 266 K CB 0.853 33.172 32.500 -0.302 0.000 1.084 266 K HN 0.416 nan 8.250 nan 0.000 0.463 267 Y N 0.874 121.169 120.300 -0.008 0.000 2.341 267 Y HA 0.517 5.067 4.550 -0.001 0.000 0.337 267 Y C 0.356 176.271 175.900 0.026 0.000 1.014 267 Y CA -0.606 57.497 58.100 0.005 0.000 1.111 267 Y CB 1.840 40.301 38.460 0.001 0.000 1.194 267 Y HN 0.641 nan 8.280 nan 0.000 0.462 271 P HA 0.294 nan 4.420 nan 0.000 0.284 271 P C -0.546 176.754 177.300 -0.000 0.000 1.253 271 P CA -0.243 62.856 63.100 -0.003 0.000 0.800 271 P CB 1.445 33.142 31.700 -0.004 0.000 0.961 272 G N 3.068 111.868 108.800 -0.001 0.000 2.605 272 G HA2 0.543 4.503 3.960 -0.001 0.000 0.304 272 G HA3 0.543 4.503 3.960 -0.001 0.000 0.304 272 G C -0.617 174.282 174.900 -0.001 0.000 1.333 272 G CA -0.551 44.547 45.100 -0.003 0.000 0.973 272 G HN 0.373 nan 8.290 nan 0.000 0.507 273 L N 1.800 123.022 121.223 -0.002 0.000 2.399 273 L HA 0.470 4.809 4.340 -0.001 0.000 0.265 273 L C 1.280 178.149 176.870 -0.001 0.000 1.089 273 L CA -0.860 53.981 54.840 0.001 0.000 0.802 273 L CB 1.655 43.716 42.059 0.004 0.000 1.180 273 L HN 0.648 nan 8.230 nan 0.000 0.454 274 S N 0.670 116.372 115.700 0.003 0.000 2.596 274 S HA 0.206 4.675 4.470 -0.001 0.000 0.260 274 S C 1.040 175.639 174.600 -0.001 0.000 1.336 274 S CA -0.118 58.084 58.200 0.002 0.000 0.993 274 S CB 1.225 64.428 63.200 0.006 0.000 0.923 274 S HN 0.702 nan 8.310 nan 0.000 0.567 275 A N 0.701 123.520 122.820 -0.002 0.000 2.015 275 A HA 0.076 4.395 4.320 -0.001 0.000 0.219 275 A C 2.074 179.657 177.584 -0.002 0.000 1.163 275 A CA 0.881 52.914 52.037 -0.006 0.000 0.646 275 A CB -0.866 18.132 19.000 -0.004 0.000 0.806 275 A HN 0.812 nan 8.150 nan 0.000 0.448 276 L N -1.004 120.222 121.223 0.005 0.000 2.044 276 L HA -0.155 4.185 4.340 -0.001 0.000 0.205 276 L C 2.579 179.457 176.870 0.014 0.000 1.075 276 L CA 1.514 56.360 54.840 0.010 0.000 0.747 276 L CB -0.621 41.446 42.059 0.014 0.000 0.903 276 L HN 0.468 nan 8.230 nan 0.000 0.435 277 E N 0.208 120.420 120.200 0.019 0.000 2.085 277 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 277 E C 2.166 178.779 176.600 0.021 0.000 0.994 277 E CA 1.211 57.630 56.400 0.033 0.000 0.801 277 E CB 0.027 29.746 29.700 0.032 0.000 0.743 277 E HN 0.375 nan 8.360 nan 0.000 0.453 278 K N 0.672 121.072 120.400 -0.000 0.000 2.009 278 K HA -0.185 4.134 4.320 -0.001 0.000 0.210 278 K C 1.935 178.514 176.600 -0.035 0.000 1.049 278 K CA 1.704 57.977 56.287 -0.024 0.000 0.929 278 K CB -0.283 32.195 32.500 -0.036 0.000 0.714 278 K HN 0.126 nan 8.250 nan 0.000 0.440 279 N N 0.434 119.123 118.700 -0.019 0.000 2.037 279 N HA -0.244 4.495 4.740 -0.001 0.000 0.196 279 N C 1.863 177.353 175.510 -0.033 0.000 1.034 279 N CA 1.357 54.398 53.050 -0.014 0.000 0.861 279 N CB -0.215 38.273 38.487 0.003 0.000 1.039 279 N HN 0.226 nan 8.380 nan 0.000 0.427 280 A N 0.519 123.320 122.820 -0.032 0.000 1.972 280 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 280 A C 2.357 179.820 177.584 -0.202 0.000 1.169 280 A CA 1.090 53.078 52.037 -0.081 0.000 0.635 280 A CB -0.518 18.488 19.000 0.010 0.000 0.810 280 A HN 0.134 nan 8.150 nan 0.000 0.446 281 V N 0.395 120.250 119.914 -0.098 0.000 2.453 281 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 281 V C 2.404 178.407 176.094 -0.151 0.000 1.048 281 V CA 1.377 63.619 62.300 -0.097 0.000 1.049 281 V CB -0.536 31.293 31.823 0.010 0.000 0.672 281 V HN 0.491 nan 8.190 nan 0.000 0.457 282 I N 0.372 120.856 120.570 -0.144 0.000 2.179 282 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 282 I C 2.436 178.413 176.117 -0.234 0.000 1.088 282 I CA 1.827 63.006 61.300 -0.201 0.000 1.357 282 I CB -1.148 36.770 38.000 -0.136 0.000 1.051 282 I HN 0.355 nan 8.210 nan 0.000 0.409 283 K N 1.018 121.358 120.400 -0.099 0.000 2.097 283 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 283 K C 2.168 178.720 176.600 -0.081 0.000 1.049 283 K CA 1.528 57.817 56.287 0.003 0.000 0.933 283 K CB -0.001 32.491 32.500 -0.013 0.000 0.717 283 K HN 0.261 nan 8.250 nan 0.000 0.442 284 A N 0.845 123.506 122.820 -0.266 0.000 1.972 284 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 284 A C 2.247 179.751 177.584 -0.133 0.000 1.169 284 A CA 1.740 53.586 52.037 -0.319 0.000 0.635 284 A CB -0.605 17.917 19.000 -0.796 0.000 0.810 284 A HN 0.472 nan 8.150 nan 0.000 0.446 285 A N -1.192 121.545 122.820 -0.138 0.000 1.873 285 A HA 0.003 4.323 4.320 -0.001 0.000 0.215 285 A C 2.058 179.620 177.584 -0.036 0.000 1.186 285 A CA 1.447 53.423 52.037 -0.101 0.000 0.616 285 A CB -0.771 18.188 19.000 -0.067 0.000 0.823 285 A HN 0.515 nan 8.150 nan 0.000 0.442 286 Y N 0.024 120.394 120.300 0.116 0.000 2.181 286 Y HA -0.168 4.381 4.550 -0.001 0.000 0.288 286 Y C 2.593 178.604 175.900 0.185 0.000 1.146 286 Y CA 1.459 59.685 58.100 0.210 0.000 1.164 286 Y CB -0.684 37.856 38.460 0.134 0.000 0.982 286 Y HN 0.239 nan 8.280 nan 0.000 0.515 287 R N -0.354 120.288 120.500 0.236 0.000 2.091 287 R HA -0.248 4.091 4.340 -0.001 0.000 0.238 287 R C 2.273 178.626 176.300 0.088 0.000 1.136 287 R CA 1.768 57.954 56.100 0.144 0.000 0.959 287 R CB -0.349 29.998 30.300 0.077 0.000 0.856 287 R HN 0.276 nan 8.270 nan 0.000 0.437 288 Q N 0.508 120.329 119.800 0.035 0.000 2.119 288 Q HA -0.085 4.255 4.340 -0.001 0.000 0.201 288 Q C 1.664 177.608 176.000 -0.093 0.000 0.972 288 Q CA 1.492 57.288 55.803 -0.011 0.000 0.847 288 Q CB 0.137 28.846 28.738 -0.048 0.000 0.903 288 Q HN 0.226 nan 8.270 nan 0.000 0.433 289 I N -0.907 119.558 120.570 -0.175 0.000 2.585 289 I HA -0.025 4.145 4.170 -0.001 0.000 0.254 289 I C 1.133 176.773 176.117 -0.796 0.000 1.129 289 I CA 0.920 61.914 61.300 -0.509 0.000 1.455 289 I CB -0.642 37.006 38.000 -0.587 0.000 1.111 289 I HN 0.163 nan 8.210 nan 0.000 0.433 290 F N 0.844 120.732 119.950 -0.103 0.000 2.717 290 F HA 0.171 4.698 4.527 -0.001 0.000 0.295 290 F C 0.970 176.842 175.800 0.120 0.000 1.117 290 F CA -0.063 57.978 58.000 0.068 0.000 1.361 290 F CB -0.014 39.043 39.000 0.095 0.000 1.112 290 F HN 0.068 nan 8.300 nan 0.000 0.594 291 E N 0.598 120.906 120.200 0.179 0.000 2.971 291 E HA -0.284 4.065 4.350 -0.001 0.000 0.278 291 E C 0.366 177.076 176.600 0.182 0.000 1.009 291 E CA 0.562 57.069 56.400 0.178 0.000 0.862 291 E CB -1.387 28.444 29.700 0.219 0.000 1.436 291 E HN 0.534 nan 8.360 nan 0.000 0.434 292 R N 0.564 121.178 120.500 0.190 0.000 2.629 292 R HA 0.201 4.540 4.340 -0.001 0.000 0.266 292 R C -1.770 174.585 176.300 0.091 0.000 1.051 292 R CA -0.712 55.462 56.100 0.123 0.000 0.895 292 R CB 1.323 31.688 30.300 0.109 0.000 1.246 292 R HN -0.184 nan 8.270 nan 0.000 0.459 293 D N 3.768 124.195 120.400 0.045 0.000 2.367 293 D HA 0.190 4.830 4.640 -0.001 0.000 0.255 293 D C -0.132 176.115 176.300 -0.087 0.000 1.300 293 D CA 0.399 54.409 54.000 0.017 0.000 0.959 293 D CB 0.217 41.030 40.800 0.022 0.000 1.064 293 D HN 0.334 nan 8.370 nan 0.000 0.509 294 I N 1.356 121.795 120.570 -0.218 0.000 2.499 294 I HA 0.141 4.310 4.170 -0.001 0.000 0.296 294 I C 0.831 176.615 176.117 -0.555 0.000 0.992 294 I CA -0.009 61.005 61.300 -0.477 0.000 1.297 294 I CB 1.398 38.881 38.000 -0.862 0.000 1.410 294 I HN 0.079 nan 8.210 nan 0.000 0.507 295 T N 4.136 118.457 114.554 -0.388 0.000 2.942 295 T HA 0.216 4.565 4.350 -0.001 0.000 0.289 295 T C 0.833 175.410 174.700 -0.205 0.000 1.044 295 T CA -0.862 61.090 62.100 -0.247 0.000 1.023 295 T CB 1.736 70.558 68.868 -0.076 0.000 1.123 295 T HN 0.626 nan 8.240 nan 0.000 0.512 296 K N 0.617 120.986 120.400 -0.052 0.000 2.280 296 K HA 0.007 4.326 4.320 -0.001 0.000 0.202 296 K C 1.830 178.458 176.600 0.047 0.000 1.047 296 K CA 1.304 57.617 56.287 0.044 0.000 0.942 296 K CB -0.225 32.343 32.500 0.113 0.000 0.739 296 K HN 0.454 nan 8.250 nan 0.000 0.457 297 A N 0.573 123.407 122.820 0.024 0.000 2.206 297 A HA -0.047 4.272 4.320 -0.001 0.000 0.211 297 A C 1.698 179.291 177.584 0.016 0.000 1.158 297 A CA 0.245 52.293 52.037 0.018 0.000 0.761 297 A CB -0.663 18.338 19.000 0.003 0.000 0.801 297 A HN 0.531 nan 8.150 nan 0.000 0.473 298 Y N 2.226 122.467 120.300 -0.098 0.000 2.034 298 Y HA -0.161 4.389 4.550 -0.001 0.000 0.269 298 Y C 1.460 177.321 175.900 -0.065 0.000 1.125 298 Y CA 1.759 59.794 58.100 -0.107 0.000 1.097 298 Y CB -0.224 38.127 38.460 -0.181 0.000 0.978 298 Y HN 0.398 nan 8.280 nan 0.000 0.480 299 S N -1.142 114.654 115.700 0.160 0.000 2.671 299 S HA 0.207 4.676 4.470 -0.001 0.000 0.299 299 S C 0.566 175.224 174.600 0.096 0.000 1.116 299 S CA -0.406 57.839 58.200 0.074 0.000 0.912 299 S CB 1.637 64.975 63.200 0.229 0.000 1.130 299 S HN 0.541 nan 8.310 nan 0.000 0.501 300 Q N 0.733 120.576 119.800 0.070 0.000 2.084 300 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 300 Q C 2.062 178.157 176.000 0.159 0.000 0.978 300 Q CA 2.010 57.868 55.803 0.091 0.000 0.844 300 Q CB -0.462 28.309 28.738 0.054 0.000 0.898 300 Q HN 0.820 nan 8.270 nan 0.000 0.426 301 S N 0.066 115.865 115.700 0.165 0.000 2.356 301 S HA -0.141 4.328 4.470 -0.001 0.000 0.223 301 S C 1.932 176.690 174.600 0.264 0.000 1.032 301 S CA 1.300 59.635 58.200 0.224 0.000 1.005 301 S CB -0.355 62.953 63.200 0.180 0.000 0.867 301 S HN 0.500 nan 8.310 nan 0.000 0.449 302 I N 1.150 121.850 120.570 0.216 0.000 2.286 302 I HA -0.118 4.051 4.170 -0.001 0.000 0.248 302 I C 2.810 179.073 176.117 0.243 0.000 1.115 302 I CA 1.258 62.690 61.300 0.220 0.000 1.392 302 I CB -0.483 37.585 38.000 0.114 0.000 1.065 302 I HN 0.410 nan 8.210 nan 0.000 0.418 303 S N 0.396 116.213 115.700 0.196 0.000 2.356 303 S HA -0.273 4.196 4.470 -0.001 0.000 0.223 303 S C 2.224 176.932 174.600 0.180 0.000 1.032 303 S CA 1.393 59.694 58.200 0.169 0.000 1.005 303 S CB -0.471 62.809 63.200 0.133 0.000 0.867 303 S HN 0.507 nan 8.310 nan 0.000 0.449 304 Y N 2.141 122.506 120.300 0.107 0.000 2.128 304 Y HA -0.096 4.453 4.550 -0.001 0.000 0.284 304 Y C 1.920 177.890 175.900 0.118 0.000 1.154 304 Y CA 1.826 59.981 58.100 0.092 0.000 1.149 304 Y CB -0.687 37.820 38.460 0.078 0.000 0.976 304 Y HN 0.282 nan 8.280 nan 0.000 0.505 305 L N 0.163 121.355 121.223 -0.052 0.000 2.012 305 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 305 L C 2.597 179.440 176.870 -0.045 0.000 1.073 305 L CA 2.044 56.880 54.840 -0.006 0.000 0.748 305 L CB -0.781 41.521 42.059 0.405 0.000 0.891 305 L HN 0.300 nan 8.230 nan 0.000 0.431 306 E N 0.399 120.659 120.200 0.100 0.000 2.097 306 E HA -0.270 4.079 4.350 -0.001 0.000 0.196 306 E C 2.223 178.681 176.600 -0.236 0.000 1.000 306 E CA 1.862 58.183 56.400 -0.131 0.000 0.804 306 E CB 0.033 29.820 29.700 0.145 0.000 0.740 306 E HN 0.546 nan 8.360 nan 0.000 0.454 307 S N 0.007 115.613 115.700 -0.158 0.000 2.382 307 S HA -0.190 4.279 4.470 -0.001 0.000 0.228 307 S C 1.984 176.451 174.600 -0.222 0.000 1.027 307 S CA 0.847 58.959 58.200 -0.146 0.000 0.991 307 S CB -0.226 62.938 63.200 -0.059 0.000 0.823 307 S HN 0.248 nan 8.310 nan 0.000 0.469 308 Q N 0.726 120.316 119.800 -0.350 0.000 2.016 308 Q HA -0.004 4.335 4.340 -0.001 0.000 0.200 308 Q C 2.549 178.388 176.000 -0.268 0.000 0.978 308 Q CA 1.529 57.145 55.803 -0.310 0.000 0.833 308 Q CB -1.061 27.442 28.738 -0.391 0.000 0.895 308 Q HN 0.529 nan 8.270 nan 0.000 0.427 309 V N 1.058 120.726 119.914 -0.410 0.000 2.407 309 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 309 V C 2.559 178.463 176.094 -0.317 0.000 1.055 309 V CA 1.945 63.980 62.300 -0.442 0.000 1.049 309 V CB -0.348 30.911 31.823 -0.941 0.000 0.662 309 V HN 0.299 nan 8.190 nan 0.000 0.455 310 R N 1.380 121.694 120.500 -0.310 0.000 2.115 310 R HA -0.194 4.145 4.340 -0.001 0.000 0.239 310 R C 1.683 177.908 176.300 -0.126 0.000 1.133 310 R CA 2.258 58.241 56.100 -0.195 0.000 0.935 310 R CB -0.397 29.811 30.300 -0.154 0.000 0.853 310 R HN 0.824 nan 8.270 nan 0.000 0.433 311 N N -0.655 117.980 118.700 -0.108 0.000 2.295 311 N HA 0.061 4.801 4.740 -0.001 0.000 0.221 311 N C 0.263 175.734 175.510 -0.064 0.000 1.129 311 N CA 0.779 53.787 53.050 -0.070 0.000 0.836 311 N CB 0.970 39.429 38.487 -0.047 0.000 1.040 311 N HN 0.445 nan 8.380 nan 0.000 0.494 312 G N 0.842 109.591 108.800 -0.085 0.000 2.176 312 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.252 312 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.252 312 G C 0.329 175.200 174.900 -0.047 0.000 1.024 312 G CA 0.381 45.443 45.100 -0.063 0.000 0.755 312 G HN 0.432 nan 8.290 nan 0.000 0.507 313 D N -0.288 120.077 120.400 -0.058 0.000 2.183 313 D HA 0.042 4.682 4.640 -0.001 0.000 0.203 313 D C 1.783 178.066 176.300 -0.028 0.000 0.969 313 D CA 1.456 55.435 54.000 -0.035 0.000 0.842 313 D CB 0.295 41.074 40.800 -0.035 0.000 0.957 313 D HN 0.830 nan 8.370 nan 0.000 0.484 314 I N -1.749 118.791 120.570 -0.051 0.000 2.846 314 I HA 0.380 4.549 4.170 -0.001 0.000 0.307 314 I C 0.342 176.445 176.117 -0.025 0.000 1.053 314 I CA -0.997 60.290 61.300 -0.022 0.000 1.050 314 I CB 2.218 40.216 38.000 -0.003 0.000 1.239 314 I HN -0.255 nan 8.210 nan 0.000 0.439 318 E N 0.777 120.992 120.200 0.027 0.000 2.110 318 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 318 E C 1.503 178.151 176.600 0.080 0.000 0.988 318 E CA 1.689 58.102 56.400 0.023 0.000 0.804 318 E CB -0.225 29.496 29.700 0.035 0.000 0.745 318 E HN 0.351 nan 8.360 nan 0.000 0.458 319 F N 0.050 119.969 119.950 -0.052 0.000 2.102 319 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 319 F C 2.050 177.816 175.800 -0.055 0.000 1.105 319 F CA 1.133 59.103 58.000 -0.051 0.000 1.239 319 F CB -0.624 38.337 39.000 -0.064 0.000 0.991 319 F HN -0.058 nan 8.300 nan 0.000 0.474 320 V N 1.083 120.948 119.914 -0.082 0.000 2.332 320 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 320 V C 2.695 178.644 176.094 -0.242 0.000 1.055 320 V CA 2.297 64.473 62.300 -0.207 0.000 1.038 320 V CB -0.766 31.007 31.823 -0.084 0.000 0.651 320 V HN 0.311 nan 8.190 nan 0.000 0.450 321 R N -0.046 120.348 120.500 -0.177 0.000 2.083 321 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 321 R C 2.539 178.745 176.300 -0.156 0.000 1.137 321 R CA 1.839 57.833 56.100 -0.177 0.000 0.951 321 R CB -0.161 30.059 30.300 -0.134 0.000 0.851 321 R HN 0.458 nan 8.270 nan 0.000 0.434 322 R N 0.061 120.495 120.500 -0.109 0.000 2.090 322 R HA -0.013 4.327 4.340 -0.001 0.000 0.228 322 R C 2.456 178.699 176.300 -0.094 0.000 1.110 322 R CA 0.940 57.003 56.100 -0.061 0.000 0.973 322 R CB -0.238 30.077 30.300 0.025 0.000 0.869 322 R HN 0.260 nan 8.270 nan 0.000 0.440 323 L N 0.380 121.481 121.223 -0.203 0.000 2.017 323 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 323 L C 2.565 179.317 176.870 -0.196 0.000 1.073 323 L CA 1.335 56.081 54.840 -0.157 0.000 0.745 323 L CB -0.552 41.328 42.059 -0.297 0.000 0.894 323 L HN 0.231 nan 8.230 nan 0.000 0.432 324 A N -0.523 122.041 122.820 -0.427 0.000 2.121 324 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 324 A C 2.167 179.514 177.584 -0.395 0.000 1.154 324 A CA 1.211 52.783 52.037 -0.775 0.000 0.679 324 A CB -0.241 18.294 19.000 -0.776 0.000 0.795 324 A HN 0.336 nan 8.150 nan 0.000 0.458 325 K N 0.631 120.926 120.400 -0.175 0.000 2.379 325 K HA 0.052 4.371 4.320 -0.001 0.000 0.194 325 K C 0.760 177.379 176.600 0.033 0.000 1.031 325 K CA 0.454 56.699 56.287 -0.069 0.000 1.037 325 K CB 0.183 32.641 32.500 -0.069 0.000 0.824 325 K HN 0.576 nan 8.250 nan 0.000 0.516 326 S N 1.170 116.923 115.700 0.088 0.000 2.573 326 S HA 0.056 4.525 4.470 -0.001 0.000 0.277 326 S C -1.950 172.756 174.600 0.177 0.000 1.346 326 S CA -1.096 57.190 58.200 0.144 0.000 1.034 326 S CB 0.767 64.081 63.200 0.189 0.000 0.879 326 S HN -0.167 nan 8.310 nan 0.000 0.528 327 P HA -0.127 nan 4.420 nan 0.000 0.216 327 P C 1.669 179.067 177.300 0.163 0.000 1.153 327 P CA 0.606 63.789 63.100 0.138 0.000 0.858 327 P CB -0.058 31.716 31.700 0.123 0.000 0.789 328 L N -1.686 119.638 121.223 0.168 0.000 2.012 328 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 328 L C 2.389 179.425 176.870 0.277 0.000 1.073 328 L CA 1.819 56.728 54.840 0.114 0.000 0.748 328 L CB -1.493 40.471 42.059 -0.159 0.000 0.891 328 L HN -0.069 nan 8.230 nan 0.000 0.431 329 Y N -0.029 120.477 120.300 0.344 0.000 2.242 329 Y HA -0.222 4.327 4.550 -0.001 0.000 0.291 329 Y C 2.860 178.922 175.900 0.269 0.000 1.137 329 Y CA 1.931 60.235 58.100 0.339 0.000 1.181 329 Y CB -0.141 38.390 38.460 0.118 0.000 0.989 329 Y HN 0.198 nan 8.280 nan 0.000 0.527 330 R N 1.220 121.916 120.500 0.327 0.000 2.073 330 R HA -0.209 4.130 4.340 -0.001 0.000 0.234 330 R C 2.345 178.752 176.300 0.177 0.000 1.134 330 R CA 2.213 58.477 56.100 0.273 0.000 0.952 330 R CB -0.357 30.058 30.300 0.193 0.000 0.850 330 R HN 0.467 nan 8.270 nan 0.000 0.433 331 K N -0.173 120.283 120.400 0.094 0.000 2.288 331 K HA -0.173 4.146 4.320 -0.001 0.000 0.201 331 K C 1.901 178.453 176.600 -0.079 0.000 1.048 331 K CA 1.528 57.830 56.287 0.025 0.000 0.956 331 K CB 0.007 32.520 32.500 0.022 0.000 0.746 331 K HN 0.310 nan 8.250 nan 0.000 0.461 332 Q N -0.602 119.091 119.800 -0.178 0.000 2.304 332 Q HA 0.049 4.388 4.340 -0.001 0.000 0.204 332 Q C 0.522 176.291 176.000 -0.386 0.000 0.936 332 Q CA 0.596 56.134 55.803 -0.441 0.000 0.878 332 Q CB 0.323 28.582 28.738 -0.798 0.000 0.983 332 Q HN 0.380 nan 8.270 nan 0.000 0.516 333 F N -1.411 118.510 119.950 -0.049 0.000 2.706 333 F HA 0.263 4.790 4.527 -0.001 0.000 0.313 333 F C 0.672 176.627 175.800 0.257 0.000 1.096 333 F CA -0.330 57.676 58.000 0.011 0.000 1.219 333 F CB 0.627 39.278 39.000 -0.582 0.000 1.051 333 F HN 0.103 nan 8.300 nan 0.000 0.568 334 F N 0.001 120.105 119.950 0.257 0.000 2.268 334 F HA 0.189 4.715 4.527 -0.001 0.000 0.262 334 F C 2.328 178.241 175.800 0.188 0.000 0.910 334 F CA 0.379 58.540 58.000 0.268 0.000 1.142 334 F CB -0.221 38.920 39.000 0.234 0.000 1.229 334 F HN -0.249 nan 8.300 nan 0.000 0.781 335 E N 1.548 121.895 120.200 0.245 0.000 2.097 335 E HA -0.170 4.179 4.350 -0.001 0.000 0.196 335 E C -0.886 175.635 176.600 -0.132 0.000 1.000 335 E CA 1.777 58.218 56.400 0.069 0.000 0.804 335 E CB -1.474 28.283 29.700 0.095 0.000 0.740 335 E HN 0.292 nan 8.360 nan 0.000 0.454 336 P HA 0.088 nan 4.420 nan 0.000 0.245 336 P C -0.339 176.532 177.300 -0.715 0.000 1.212 336 P CA 0.433 63.197 63.100 -0.560 0.000 0.774 336 P CB -0.247 30.966 31.700 -0.812 0.000 0.999 337 F N 0.347 120.226 119.950 -0.118 0.000 2.561 337 F HA 0.387 4.914 4.527 -0.001 0.000 0.321 337 F C 1.240 176.944 175.800 -0.161 0.000 1.065 337 F CA -1.930 56.005 58.000 -0.109 0.000 0.934 337 F CB 1.173 40.129 39.000 -0.074 0.000 1.215 337 F HN -0.307 nan 8.300 nan 0.000 0.471 338 I N -0.258 120.380 120.570 0.112 0.000 2.872 338 I HA 0.070 4.239 4.170 -0.001 0.000 0.291 338 I C 0.821 176.950 176.117 0.020 0.000 1.216 338 I CA -0.473 60.854 61.300 0.046 0.000 1.424 338 I CB 0.364 38.414 38.000 0.084 0.000 1.351 338 I HN 0.566 nan 8.210 nan 0.000 0.592 339 N N 3.049 121.748 118.700 -0.002 0.000 2.094 339 N HA -0.223 4.516 4.740 -0.001 0.000 0.191 339 N C 2.007 177.600 175.510 0.138 0.000 1.023 339 N CA 1.999 55.040 53.050 -0.014 0.000 0.857 339 N CB -0.493 37.957 38.487 -0.062 0.000 1.013 339 N HN 0.915 nan 8.380 nan 0.000 0.426 340 S N 0.298 116.160 115.700 0.271 0.000 2.399 340 S HA -0.085 4.385 4.470 -0.001 0.000 0.231 340 S C 2.018 176.666 174.600 0.081 0.000 1.022 340 S CA 0.882 59.234 58.200 0.253 0.000 0.983 340 S CB -0.030 63.270 63.200 0.166 0.000 0.803 340 S HN 0.156 nan 8.310 nan 0.000 0.480 341 R N 2.115 122.638 120.500 0.039 0.000 2.075 341 R HA 0.334 4.673 4.340 -0.001 0.000 0.226 341 R C 2.422 178.659 176.300 -0.105 0.000 1.114 341 R CA 1.495 57.555 56.100 -0.067 0.000 0.972 341 R CB -1.413 28.840 30.300 -0.079 0.000 0.869 341 R HN 0.421 nan 8.270 nan 0.000 0.437 342 A N 1.117 123.930 122.820 -0.012 0.000 1.948 342 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 342 A C 2.228 179.910 177.584 0.164 0.000 1.177 342 A CA 1.689 53.778 52.037 0.086 0.000 0.636 342 A CB -0.810 18.211 19.000 0.035 0.000 0.815 342 A HN 0.462 nan 8.150 nan 0.000 0.449 343 L N -0.595 120.718 121.223 0.150 0.000 2.056 343 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 343 L C 2.423 179.364 176.870 0.119 0.000 1.078 343 L CA 2.106 57.060 54.840 0.191 0.000 0.749 343 L CB -0.395 41.786 42.059 0.204 0.000 0.901 343 L HN 0.509 nan 8.230 nan 0.000 0.433 344 E N 0.026 120.213 120.200 -0.022 0.000 2.051 344 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 344 E C 2.308 178.851 176.600 -0.094 0.000 0.991 344 E CA 1.476 57.813 56.400 -0.105 0.000 0.799 344 E CB -0.237 29.372 29.700 -0.152 0.000 0.748 344 E HN 0.521 nan 8.360 nan 0.000 0.449 345 L N 0.710 121.844 121.223 -0.148 0.000 2.042 345 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 345 L C 2.617 179.310 176.870 -0.296 0.000 1.076 345 L CA 1.095 55.752 54.840 -0.304 0.000 0.749 345 L CB -0.511 41.415 42.059 -0.222 0.000 0.893 345 L HN 0.169 nan 8.230 nan 0.000 0.432 346 A N -0.416 122.420 122.820 0.027 0.000 1.902 346 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 346 A C 2.049 179.621 177.584 -0.020 0.000 1.181 346 A CA 1.319 53.403 52.037 0.078 0.000 0.623 346 A CB -0.754 18.335 19.000 0.148 0.000 0.818 346 A HN 0.270 nan 8.150 nan 0.000 0.443 347 F N 0.110 119.958 119.950 -0.169 0.000 2.095 347 F HA -0.196 4.330 4.527 -0.002 0.000 0.298 347 F C 2.482 178.169 175.800 -0.188 0.000 1.104 347 F CA 1.996 59.885 58.000 -0.185 0.000 1.232 347 F CB -0.347 38.544 39.000 -0.182 0.000 0.987 347 F HN 0.259 nan 8.300 nan 0.000 0.475 348 R N -0.466 119.985 120.500 -0.082 0.000 2.080 348 R HA -0.195 4.144 4.340 -0.001 0.000 0.236 348 R C 2.251 178.431 176.300 -0.200 0.000 1.137 348 R CA 2.084 58.062 56.100 -0.204 0.000 0.943 348 R CB -0.626 29.453 30.300 -0.368 0.000 0.846 348 R HN 0.289 nan 8.270 nan 0.000 0.431 349 H N -0.220 118.765 119.070 -0.142 0.000 2.428 349 H HA -0.006 4.549 4.556 -0.001 0.000 0.296 349 H C 2.104 177.312 175.328 -0.200 0.000 1.062 349 H CA 1.537 57.467 56.048 -0.197 0.000 1.350 349 H CB 0.058 29.673 29.762 -0.244 0.000 1.403 349 H HN 0.328 nan 8.280 nan 0.000 0.533 350 I N -0.341 120.191 120.570 -0.063 0.000 2.810 350 I HA -0.066 4.104 4.170 -0.001 0.000 0.262 350 I C 1.866 177.995 176.117 0.020 0.000 1.131 350 I CA 0.409 61.679 61.300 -0.049 0.000 1.453 350 I CB 0.284 38.233 38.000 -0.085 0.000 1.161 350 I HN 0.033 nan 8.210 nan 0.000 0.444 351 L N 0.260 121.448 121.223 -0.058 0.000 2.477 351 L HA 0.270 4.609 4.340 -0.001 0.000 0.220 351 L C 1.393 178.284 176.870 0.035 0.000 1.106 351 L CA 0.601 55.446 54.840 0.008 0.000 0.851 351 L CB -0.081 41.836 42.059 -0.237 0.000 0.994 351 L HN 0.465 nan 8.230 nan 0.000 0.462 352 G N 1.786 110.558 108.800 -0.047 0.000 2.147 352 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.244 352 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.244 352 G C 0.204 175.075 174.900 -0.049 0.000 1.005 352 G CA 0.546 45.612 45.100 -0.057 0.000 0.713 352 G HN 0.561 nan 8.290 nan 0.000 0.515 353 R N -1.705 118.778 120.500 -0.029 0.000 2.690 353 R HA 0.642 4.981 4.340 -0.001 0.000 0.269 353 R C 0.348 176.703 176.300 0.091 0.000 1.037 353 R CA -0.490 55.609 56.100 -0.002 0.000 0.877 353 R CB 0.208 30.488 30.300 -0.034 0.000 1.255 353 R HN 0.931 nan 8.270 nan 0.000 0.467 354 G N 1.306 110.125 108.800 0.031 0.000 2.599 354 G HA2 0.445 4.405 3.960 -0.001 0.000 0.264 354 G HA3 0.445 4.405 3.960 -0.001 0.000 0.264 354 G C -2.285 172.579 174.900 -0.060 0.000 1.200 354 G CA -1.456 43.628 45.100 -0.026 0.000 0.896 354 G HN 0.422 nan 8.290 nan 0.000 0.536 355 P HA 0.046 nan 4.420 nan 0.000 0.266 355 P C 0.860 178.053 177.300 -0.179 0.000 1.195 355 P CA 0.178 62.915 63.100 -0.605 0.000 0.768 355 P CB 1.253 32.444 31.700 -0.848 0.000 0.838 356 S N 1.521 117.198 115.700 -0.038 0.000 2.355 356 S HA 0.033 4.502 4.470 -0.001 0.000 0.216 356 S C 0.844 175.432 174.600 -0.020 0.000 1.037 356 S CA 0.823 59.019 58.200 -0.007 0.000 0.955 356 S CB -0.595 62.630 63.200 0.041 0.000 0.877 356 S HN 0.564 nan 8.310 nan 0.000 0.488 357 S N 0.039 115.738 115.700 -0.001 0.000 2.726 357 S HA 0.596 5.065 4.470 -0.001 0.000 0.308 357 S C 0.562 175.153 174.600 -0.015 0.000 1.115 357 S CA -0.692 57.506 58.200 -0.004 0.000 0.965 357 S CB 1.832 65.044 63.200 0.020 0.000 1.145 357 S HN 0.463 nan 8.310 nan 0.000 0.532 358 R N 0.579 121.069 120.500 -0.016 0.000 2.081 358 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 358 R C 1.867 178.170 176.300 0.005 0.000 1.131 358 R CA 1.817 57.903 56.100 -0.022 0.000 0.960 358 R CB -0.547 29.737 30.300 -0.027 0.000 0.856 358 R HN 0.813 nan 8.270 nan 0.000 0.436 359 E N 0.379 120.592 120.200 0.021 0.000 2.070 359 E HA -0.284 4.066 4.350 -0.001 0.000 0.197 359 E C 1.883 178.529 176.600 0.075 0.000 1.004 359 E CA 1.788 58.211 56.400 0.038 0.000 0.805 359 E CB -0.110 29.613 29.700 0.037 0.000 0.744 359 E HN 0.547 nan 8.360 nan 0.000 0.451 360 E N 0.481 120.747 120.200 0.111 0.000 2.051 360 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 360 E C 2.215 178.992 176.600 0.294 0.000 0.991 360 E CA 1.204 57.748 56.400 0.240 0.000 0.799 360 E CB 0.172 30.026 29.700 0.257 0.000 0.748 360 E HN 0.007 nan 8.360 nan 0.000 0.449 361 V N 1.059 121.040 119.914 0.112 0.000 2.255 361 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 361 V C 2.574 178.779 176.094 0.186 0.000 1.051 361 V CA 2.186 64.533 62.300 0.079 0.000 1.018 361 V CB -0.836 30.954 31.823 -0.055 0.000 0.641 361 V HN 0.326 nan 8.190 nan 0.000 0.445 362 Q N 0.932 120.798 119.800 0.111 0.000 2.062 362 Q HA -0.280 4.059 4.340 -0.001 0.000 0.209 362 Q C 2.239 178.348 176.000 0.181 0.000 0.996 362 Q CA 2.631 58.512 55.803 0.130 0.000 0.859 362 Q CB -0.588 28.186 28.738 0.059 0.000 0.920 362 Q HN 0.658 nan 8.270 nan 0.000 0.415 363 K N -1.333 119.130 120.400 0.105 0.000 2.009 363 K HA -0.223 4.096 4.320 -0.001 0.000 0.210 363 K C 2.021 178.601 176.600 -0.033 0.000 1.049 363 K CA 1.820 58.097 56.287 -0.015 0.000 0.929 363 K CB -0.460 31.956 32.500 -0.139 0.000 0.714 363 K HN 0.360 nan 8.250 nan 0.000 0.440 364 Y N -0.479 119.935 120.300 0.189 0.000 2.314 364 Y HA -0.114 4.435 4.550 -0.002 0.000 0.293 364 Y C 2.117 178.130 175.900 0.189 0.000 1.129 364 Y CA 1.116 59.339 58.100 0.206 0.000 1.201 364 Y CB -0.269 38.394 38.460 0.339 0.000 0.999 364 Y HN 0.124 nan 8.280 nan 0.000 0.541 365 F N 0.468 120.547 119.950 0.214 0.000 2.095 365 F HA -0.295 4.231 4.527 -0.001 0.000 0.298 365 F C 2.421 178.285 175.800 0.107 0.000 1.104 365 F CA 1.918 60.000 58.000 0.137 0.000 1.232 365 F CB -0.410 38.639 39.000 0.081 0.000 0.987 365 F HN -0.144 nan 8.300 nan 0.000 0.475 366 S N 0.884 116.680 115.700 0.160 0.000 2.383 366 S HA -0.207 4.262 4.470 -0.001 0.000 0.229 366 S C 2.040 176.627 174.600 -0.023 0.000 1.030 366 S CA 1.667 59.895 58.200 0.046 0.000 1.002 366 S CB -0.572 62.676 63.200 0.080 0.000 0.829 366 S HN 0.406 nan 8.310 nan 0.000 0.467 367 I N 1.215 121.791 120.570 0.010 0.000 2.179 367 I HA -0.161 4.008 4.170 -0.001 0.000 0.242 367 I C 2.185 178.308 176.117 0.010 0.000 1.088 367 I CA 0.949 62.258 61.300 0.015 0.000 1.357 367 I CB -0.539 37.488 38.000 0.046 0.000 1.051 367 I HN 0.152 nan 8.210 nan 0.000 0.409 368 V N 0.041 119.963 119.914 0.013 0.000 2.287 368 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 368 V C 2.474 178.537 176.094 -0.053 0.000 1.053 368 V CA 2.216 64.530 62.300 0.023 0.000 1.027 368 V CB -0.962 30.893 31.823 0.054 0.000 0.646 368 V HN 0.372 nan 8.190 nan 0.000 0.447 369 S N -0.195 115.368 115.700 -0.228 0.000 2.400 369 S HA -0.218 4.251 4.470 -0.001 0.000 0.232 369 S C 2.177 176.736 174.600 -0.069 0.000 1.025 369 S CA 1.826 59.904 58.200 -0.202 0.000 0.993 369 S CB -0.328 62.690 63.200 -0.303 0.000 0.808 369 S HN 0.643 nan 8.310 nan 0.000 0.478 370 S N 0.544 116.215 115.700 -0.048 0.000 2.341 370 S HA 0.138 4.608 4.470 -0.001 0.000 0.216 370 S C 1.644 176.242 174.600 -0.003 0.000 1.034 370 S CA 0.997 59.186 58.200 -0.017 0.000 0.964 370 S CB -0.260 62.933 63.200 -0.013 0.000 0.882 370 S HN 0.540 nan 8.310 nan 0.000 0.469 371 G N -0.509 108.290 108.800 -0.001 0.000 3.519 371 G HA2 0.527 4.486 3.960 -0.001 0.000 0.269 371 G HA3 0.527 4.486 3.960 -0.001 0.000 0.269 371 G C 0.742 175.637 174.900 -0.008 0.000 1.028 371 G CA 0.328 45.426 45.100 -0.003 0.000 0.809 371 G HN 1.031 nan 8.290 nan 0.000 0.521 372 G N 0.283 109.095 108.800 0.020 0.000 2.601 372 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.252 372 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.252 372 G C 0.875 175.710 174.900 -0.108 0.000 1.294 372 G CA 0.060 45.173 45.100 0.021 0.000 0.912 372 G HN 0.827 nan 8.290 nan 0.000 0.574 373 L N 2.054 122.977 121.223 -0.499 0.000 1.990 373 L HA 0.030 4.369 4.340 -0.001 0.000 0.213 373 L C 0.525 177.259 176.870 -0.226 0.000 1.072 373 L CA 3.644 58.140 54.840 -0.573 0.000 0.755 373 L CB -1.421 40.074 42.059 -0.940 0.000 0.889 373 L HN 0.478 nan 8.230 nan 0.000 0.432 374 P HA -0.095 nan 4.420 nan 0.000 0.218 374 P C 1.470 178.728 177.300 -0.069 0.000 1.149 374 P CA 1.855 64.889 63.100 -0.109 0.000 0.817 374 P CB -0.201 31.449 31.700 -0.083 0.000 0.785 375 A N -0.513 122.279 122.820 -0.048 0.000 1.898 375 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 375 A C 2.096 179.694 177.584 0.023 0.000 1.181 375 A CA 1.276 53.306 52.037 -0.011 0.000 0.620 375 A CB -1.603 17.397 19.000 -0.001 0.000 0.819 375 A HN 0.161 nan 8.150 nan 0.000 0.442 376 L N -0.052 121.194 121.223 0.039 0.000 2.056 376 L HA -0.083 4.256 4.340 -0.001 0.000 0.207 376 L C 2.337 179.229 176.870 0.036 0.000 1.078 376 L CA 1.852 56.755 54.840 0.104 0.000 0.749 376 L CB -0.600 41.549 42.059 0.150 0.000 0.901 376 L HN 0.137 nan 8.230 nan 0.000 0.433 377 V N 0.057 119.947 119.914 -0.040 0.000 2.261 377 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 377 V C 2.361 178.394 176.094 -0.101 0.000 1.047 377 V CA 2.020 64.256 62.300 -0.107 0.000 1.015 377 V CB -0.813 30.912 31.823 -0.163 0.000 0.642 377 V HN 0.447 nan 8.190 nan 0.000 0.446 378 D N 0.444 120.799 120.400 -0.074 0.000 2.116 378 D HA -0.195 4.444 4.640 -0.001 0.000 0.193 378 D C 2.206 178.484 176.300 -0.038 0.000 0.998 378 D CA 1.903 55.863 54.000 -0.068 0.000 0.836 378 D CB -0.430 40.343 40.800 -0.045 0.000 0.951 378 D HN 0.448 nan 8.370 nan 0.000 0.449 379 A N 0.370 123.209 122.820 0.030 0.000 1.933 379 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 379 A C 2.453 180.129 177.584 0.154 0.000 1.175 379 A CA 0.962 53.066 52.037 0.112 0.000 0.628 379 A CB -0.701 18.415 19.000 0.194 0.000 0.814 379 A HN 0.212 nan 8.150 nan 0.000 0.444 380 L N -0.897 120.359 121.223 0.055 0.000 2.044 380 L HA -0.120 4.219 4.340 -0.001 0.000 0.205 380 L C 2.507 179.314 176.870 -0.106 0.000 1.075 380 L CA 0.954 55.735 54.840 -0.098 0.000 0.747 380 L CB -0.484 41.417 42.059 -0.264 0.000 0.903 380 L HN 0.226 nan 8.230 nan 0.000 0.435 381 V N -0.357 119.416 119.914 -0.236 0.000 2.490 381 V HA -0.259 3.860 4.120 -0.001 0.000 0.250 381 V C 1.452 177.292 176.094 -0.424 0.000 1.061 381 V CA 1.683 63.640 62.300 -0.572 0.000 1.064 381 V CB -0.435 31.100 31.823 -0.481 0.000 0.670 381 V HN 0.436 nan 8.190 nan 0.000 0.461 382 D N -0.168 120.133 120.400 -0.166 0.000 2.339 382 D HA 0.074 4.713 4.640 -0.001 0.000 0.217 382 D C 1.175 177.484 176.300 0.014 0.000 1.050 382 D CA 0.383 54.340 54.000 -0.072 0.000 0.856 382 D CB 0.086 40.856 40.800 -0.048 0.000 0.922 382 D HN 0.570 nan 8.370 nan 0.000 0.518 383 S N 0.248 115.984 115.700 0.061 0.000 2.573 383 S HA -0.034 4.435 4.470 -0.001 0.000 0.277 383 S C 1.368 176.036 174.600 0.112 0.000 1.346 383 S CA -0.376 57.892 58.200 0.114 0.000 1.034 383 S CB 2.084 65.379 63.200 0.159 0.000 0.879 383 S HN -0.120 nan 8.310 nan 0.000 0.528 384 Q N 1.224 121.076 119.800 0.088 0.000 2.077 384 Q HA -0.216 4.124 4.340 -0.001 0.000 0.206 384 Q C 2.012 178.056 176.000 0.074 0.000 0.989 384 Q CA 2.537 58.380 55.803 0.067 0.000 0.853 384 Q CB -0.667 28.100 28.738 0.049 0.000 0.907 384 Q HN 0.990 nan 8.270 nan 0.000 0.418 385 E N -1.340 118.915 120.200 0.092 0.000 2.070 385 E HA -0.264 4.085 4.350 -0.001 0.000 0.197 385 E C 1.812 178.446 176.600 0.057 0.000 1.004 385 E CA 1.565 58.020 56.400 0.092 0.000 0.805 385 E CB -0.585 29.146 29.700 0.050 0.000 0.744 385 E HN 0.572 nan 8.360 nan 0.000 0.451 386 Y N 0.392 120.673 120.300 -0.032 0.000 2.097 386 Y HA -0.238 4.311 4.550 -0.001 0.000 0.282 386 Y C 2.185 178.069 175.900 -0.027 0.000 1.152 386 Y CA 2.058 60.147 58.100 -0.017 0.000 1.136 386 Y CB -0.792 37.689 38.460 0.036 0.000 0.975 386 Y HN 0.183 nan 8.280 nan 0.000 0.498 387 A N -0.083 122.869 122.820 0.220 0.000 1.940 387 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 387 A C 1.895 179.445 177.584 -0.056 0.000 1.176 387 A CA 2.050 54.152 52.037 0.108 0.000 0.631 387 A CB -0.834 18.218 19.000 0.086 0.000 0.814 387 A HN 0.541 nan 8.150 nan 0.000 0.446 388 D N -2.007 118.321 120.400 -0.119 0.000 2.219 388 D HA -0.088 4.551 4.640 -0.001 0.000 0.205 388 D C 1.310 177.247 176.300 -0.605 0.000 0.970 388 D CA 1.290 55.102 54.000 -0.313 0.000 0.851 388 D CB -0.137 40.473 40.800 -0.317 0.000 0.943 388 D HN 0.684 nan 8.370 nan 0.000 0.488 389 Y N -1.799 118.215 120.300 -0.477 0.000 2.472 389 Y HA 0.113 4.662 4.550 -0.001 0.000 0.288 389 Y C 1.659 177.212 175.900 -0.580 0.000 1.154 389 Y CA 0.161 57.834 58.100 -0.711 0.000 1.238 389 Y CB -0.026 37.658 38.460 -1.294 0.000 1.287 389 Y HN -0.153 nan 8.280 nan 0.000 0.524 390 F N -0.791 119.043 119.950 -0.192 0.000 2.559 390 F HA 0.451 4.978 4.527 -0.000 0.000 0.286 390 F C 1.743 177.504 175.800 -0.064 0.000 1.108 390 F CA 0.190 58.048 58.000 -0.235 0.000 1.436 390 F CB -0.793 37.818 39.000 -0.648 0.000 1.130 390 F HN 0.094 nan 8.300 nan 0.000 0.584 391 G N 1.031 109.912 108.800 0.134 0.000 2.564 391 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.273 391 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.273 391 G C 0.951 176.025 174.900 0.289 0.000 1.242 391 G CA 0.477 45.694 45.100 0.194 0.000 0.951 391 G HN 0.193 nan 8.290 nan 0.000 0.564 392 E N 0.622 120.931 120.200 0.181 0.000 2.170 392 E HA 0.024 4.374 4.350 -0.001 0.000 0.191 392 E C 2.368 179.057 176.600 0.149 0.000 0.981 392 E CA 1.590 58.083 56.400 0.154 0.000 0.830 392 E CB 0.047 29.800 29.700 0.089 0.000 0.775 392 E HN 0.765 nan 8.360 nan 0.000 0.470 393 E N 0.173 120.454 120.200 0.134 0.000 2.372 393 E HA 0.078 4.428 4.350 -0.001 0.000 0.201 393 E C 0.040 176.714 176.600 0.122 0.000 0.938 393 E CA 0.147 56.609 56.400 0.105 0.000 0.944 393 E CB 0.626 30.370 29.700 0.073 0.000 0.937 393 E HN -0.053 nan 8.360 nan 0.000 0.495 394 T N 2.106 116.756 114.554 0.160 0.000 2.817 394 T HA 0.202 4.551 4.350 -0.001 0.000 0.293 394 T C 0.107 174.874 174.700 0.111 0.000 0.964 394 T CA -0.381 61.825 62.100 0.176 0.000 1.085 394 T CB 1.873 70.901 68.868 0.267 0.000 0.921 394 T HN -0.191 nan 8.240 nan 0.000 0.502 395 V N 7.041 127.007 119.914 0.088 0.000 2.485 395 V HA 0.138 4.258 4.120 -0.001 0.000 0.287 395 V C -1.881 174.043 176.094 -0.283 0.000 1.022 395 V CA -1.619 60.666 62.300 -0.026 0.000 1.067 395 V CB -0.030 31.834 31.823 0.069 0.000 0.967 395 V HN 0.733 nan 8.190 nan 0.000 0.479 396 P HA 0.118 nan 4.420 nan 0.000 0.265 396 P C -1.104 175.787 177.300 -0.682 0.000 1.187 396 P CA 0.452 62.552 63.100 -1.667 0.000 0.766 396 P CB 0.136 31.145 31.700 -1.153 0.000 0.820 397 Y N 0.092 120.089 120.300 -0.506 0.000 2.638 397 Y HA 0.643 5.191 4.550 -0.002 0.000 0.339 397 Y C -0.763 175.144 175.900 0.012 0.000 1.084 397 Y CA -2.034 56.007 58.100 -0.098 0.000 1.068 397 Y CB 0.447 38.919 38.460 0.021 0.000 1.294 397 Y HN 0.087 nan 8.280 nan 0.000 0.480 398 L N 2.801 124.159 121.223 0.226 0.000 2.410 398 L HA 0.432 4.771 4.340 -0.001 0.000 0.273 398 L C -0.323 176.656 176.870 0.181 0.000 1.152 398 L CA 0.423 55.341 54.840 0.131 0.000 0.855 398 L CB 0.263 42.383 42.059 0.102 0.000 1.129 398 L HN 0.826 nan 8.230 nan 0.000 0.463 399 R N 0.000 120.537 120.500 0.061 0.000 2.786 399 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 399 R CA 0.000 56.120 56.100 0.034 0.000 0.921 399 R CB 0.000 30.232 30.300 -0.114 0.000 0.687 399 R HN 0.000 nan 8.270 nan 0.000 0.535