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 2v6v_1_B DATA FIRST_RESID 275 DATA SEQUENCE AKLVDGELLV KASVESFGLE DEKYWFLVCC ELSNGKTRQL KRYYQDFYDL DATA SEQUENCE QVQLLDAFPA EAGKLRDXGG QWSKRIXPYI PGPVPYVTNS ITKKRKEDLN DATA SEQUENCE IYVADLVNLP DYISRSEXVH SLFVVLNNGF DREFER 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 275 A HA 0.000 nan 4.320 nan 0.000 0.244 275 A C 0.000 177.595 177.584 0.018 0.000 1.274 275 A CA 0.000 52.043 52.037 0.009 0.000 0.836 275 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 276 K N -0.288 120.130 120.400 0.030 0.000 2.211 276 K HA 0.133 4.453 4.320 0.000 0.000 0.201 276 K C 0.853 177.486 176.600 0.055 0.000 1.052 276 K CA 0.587 56.909 56.287 0.058 0.000 0.973 276 K CB -0.272 32.284 32.500 0.093 0.000 0.766 276 K HN 0.609 nan 8.250 nan 0.000 0.466 277 L N 1.646 122.858 121.223 -0.018 0.000 2.350 277 L HA 0.197 4.537 4.340 0.000 0.000 0.275 277 L C -0.803 176.012 176.870 -0.093 0.000 1.099 277 L CA -0.468 54.279 54.840 -0.155 0.000 0.808 277 L CB 1.114 42.957 42.059 -0.361 0.000 1.149 277 L HN -0.283 nan 8.230 nan 0.000 0.442 278 V N 3.954 123.819 119.914 -0.082 0.000 2.409 278 V HA 0.209 4.329 4.120 0.000 0.000 0.291 278 V C -0.392 175.670 176.094 -0.054 0.000 1.020 278 V CA -0.712 61.563 62.300 -0.042 0.000 0.848 278 V CB 1.522 33.343 31.823 -0.003 0.000 0.990 278 V HN 0.789 nan 8.190 nan 0.000 0.430 279 D N 3.706 124.079 120.400 -0.046 0.000 2.488 279 D HA 0.373 5.013 4.640 0.000 0.000 0.238 279 D C 1.275 177.563 176.300 -0.021 0.000 1.138 279 D CA 1.942 55.918 54.000 -0.039 0.000 0.873 279 D CB 0.960 41.744 40.800 -0.027 0.000 1.183 279 D HN 0.992 nan 8.370 nan 0.000 0.458 280 G N 3.242 112.032 108.800 -0.017 0.000 2.168 280 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 280 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 280 G C 0.443 175.344 174.900 0.002 0.000 0.977 280 G CA 0.545 45.642 45.100 -0.005 0.000 0.659 280 G HN 0.615 nan 8.290 nan 0.000 0.533 281 E N 0.007 120.210 120.200 0.004 0.000 4.139 281 E HA 0.453 4.803 4.350 0.000 0.000 0.227 281 E C 0.511 177.147 176.600 0.060 0.000 1.187 281 E CA -0.494 55.921 56.400 0.024 0.000 1.324 281 E CB -0.060 29.655 29.700 0.025 0.000 1.207 281 E HN 0.406 nan 8.360 nan 0.000 0.422 282 L N 1.108 122.369 121.223 0.063 0.000 2.416 282 L HA 0.464 4.805 4.340 0.000 0.000 0.262 282 L C 0.354 177.273 176.870 0.082 0.000 1.093 282 L CA -1.109 53.827 54.840 0.160 0.000 0.801 282 L CB 1.013 43.122 42.059 0.083 0.000 1.191 282 L HN 0.251 nan 8.230 nan 0.000 0.459 283 L N 1.567 122.805 121.223 0.026 0.000 2.410 283 L HA 0.044 4.384 4.340 0.000 0.000 0.273 283 L C 0.967 177.749 176.870 -0.146 0.000 1.144 283 L CA -0.127 54.588 54.840 -0.209 0.000 0.863 283 L CB 1.012 42.772 42.059 -0.499 0.000 1.140 283 L HN 0.555 nan 8.230 nan 0.000 0.463 284 V N 0.073 119.908 119.914 -0.132 0.000 3.455 284 V HA 0.325 4.445 4.120 0.000 0.000 0.250 284 V C 0.384 176.414 176.094 -0.106 0.000 1.230 284 V CA 0.195 62.437 62.300 -0.096 0.000 1.105 284 V CB 0.199 31.989 31.823 -0.056 0.000 0.850 284 V HN 0.751 nan 8.190 nan 0.000 0.461 285 K N 0.094 120.415 120.400 -0.132 0.000 2.546 285 K HA 0.795 5.115 4.320 0.000 0.000 0.264 285 K C -1.436 175.079 176.600 -0.142 0.000 0.937 285 K CA 0.204 56.427 56.287 -0.107 0.000 0.833 285 K CB 2.380 34.848 32.500 -0.053 0.000 1.378 285 K HN 0.504 nan 8.250 nan 0.000 0.432 286 A N 1.263 124.027 122.820 -0.094 0.000 2.572 286 A HA 0.811 5.131 4.320 0.000 0.000 0.295 286 A C -1.445 176.180 177.584 0.068 0.000 1.072 286 A CA -0.452 51.569 52.037 -0.027 0.000 0.691 286 A CB 1.672 20.628 19.000 -0.074 0.000 1.291 286 A HN 0.822 nan 8.150 nan 0.000 0.404 287 S N -0.594 115.191 115.700 0.142 0.000 2.588 287 S HA 0.744 5.215 4.470 0.000 0.000 0.269 287 S C -1.464 173.242 174.600 0.177 0.000 1.157 287 S CA -0.680 57.598 58.200 0.131 0.000 0.824 287 S CB 1.316 64.574 63.200 0.096 0.000 1.126 287 S HN 1.339 nan 8.310 nan 0.000 0.464 288 V N 1.846 121.842 119.914 0.138 0.000 2.378 288 V HA 0.468 4.588 4.120 0.000 0.000 0.288 288 V C 0.283 176.464 176.094 0.145 0.000 1.016 288 V CA -0.429 61.966 62.300 0.157 0.000 0.840 288 V CB 1.211 33.076 31.823 0.070 0.000 0.994 288 V HN 1.074 nan 8.190 nan 0.000 0.431 289 E N 2.408 122.707 120.200 0.165 0.000 2.389 289 E HA 0.181 4.531 4.350 0.000 0.000 0.199 289 E C 0.491 177.156 176.600 0.108 0.000 0.978 289 E CA 0.462 56.939 56.400 0.128 0.000 0.912 289 E CB 1.052 30.828 29.700 0.126 0.000 0.907 289 E HN 0.772 nan 8.360 nan 0.000 0.494 290 S N -0.071 115.698 115.700 0.114 0.000 2.636 290 S HA 0.559 5.029 4.470 0.000 0.000 0.268 290 S C -1.166 173.434 174.600 0.001 0.000 1.159 290 S CA -1.166 57.042 58.200 0.013 0.000 0.815 290 S CB 1.031 64.168 63.200 -0.106 0.000 1.130 290 S HN 0.177 nan 8.310 nan 0.000 0.471 291 F N -0.921 118.861 119.950 -0.280 0.000 2.613 291 F HA 1.018 5.546 4.527 0.002 0.000 0.314 291 F C -0.057 175.323 175.800 -0.700 0.000 1.075 291 F CA -0.356 57.298 58.000 -0.577 0.000 0.945 291 F CB 1.349 40.085 39.000 -0.440 0.000 1.310 291 F HN 1.016 nan 8.300 nan 0.000 0.467 292 G N 0.919 109.114 108.800 -1.008 0.000 2.766 292 G HA2 0.630 4.590 3.960 0.000 0.000 0.288 292 G HA3 0.630 4.590 3.960 0.000 0.000 0.288 292 G C -2.688 172.024 174.900 -0.313 0.000 1.408 292 G CA -1.105 43.552 45.100 -0.738 0.000 0.852 292 G HN 0.911 nan 8.290 nan 0.000 0.487 293 L N 0.003 121.174 121.223 -0.087 0.000 2.349 293 L HA 0.780 5.120 4.340 0.000 0.000 0.278 293 L C -0.561 176.355 176.870 0.078 0.000 0.996 293 L CA -0.627 54.100 54.840 -0.189 0.000 0.825 293 L CB 1.832 43.654 42.059 -0.394 0.000 1.243 293 L HN 0.631 nan 8.230 nan 0.000 0.412 294 E N 3.938 124.225 120.200 0.144 0.000 2.260 294 E HA 0.270 4.620 4.350 0.000 0.000 0.266 294 E C -1.085 175.537 176.600 0.037 0.000 0.887 294 E CA -0.464 56.008 56.400 0.120 0.000 0.777 294 E CB 1.016 30.789 29.700 0.122 0.000 1.205 294 E HN 0.732 nan 8.360 nan 0.000 0.414 295 D N 4.815 125.218 120.400 0.005 0.000 2.697 295 D HA -0.217 4.424 4.640 0.000 0.000 0.235 295 D C -0.349 175.934 176.300 -0.029 0.000 1.167 295 D CA 1.711 55.704 54.000 -0.011 0.000 0.656 295 D CB -0.693 40.102 40.800 -0.009 0.000 1.025 295 D HN 0.868 nan 8.370 nan 0.000 0.419 296 E N -2.507 117.658 120.200 -0.058 0.000 3.496 296 E HA -0.267 4.083 4.350 0.000 0.000 0.300 296 E C -0.012 176.541 176.600 -0.079 0.000 0.877 296 E CA 1.034 57.389 56.400 -0.075 0.000 1.050 296 E CB -0.747 28.936 29.700 -0.028 0.000 1.532 296 E HN 0.494 nan 8.360 nan 0.000 0.447 297 K N 0.382 120.743 120.400 -0.065 0.000 2.292 297 K HA 0.435 4.755 4.320 0.000 0.000 0.257 297 K C -0.857 175.776 176.600 0.056 0.000 0.940 297 K CA -0.610 55.689 56.287 0.020 0.000 0.811 297 K CB 1.142 33.657 32.500 0.026 0.000 1.120 297 K HN -0.077 nan 8.250 nan 0.000 0.428 298 Y N 3.153 123.566 120.300 0.188 0.000 2.316 298 Y HA 0.228 4.777 4.550 -0.002 0.000 0.331 298 Y C 0.025 176.024 175.900 0.165 0.000 1.083 298 Y CA -0.040 58.118 58.100 0.098 0.000 1.206 298 Y CB 0.727 39.152 38.460 -0.059 0.000 1.195 298 Y HN 0.530 nan 8.280 nan 0.000 0.497 299 W N 3.089 124.359 121.300 -0.051 0.000 2.975 299 W HA 0.705 5.363 4.660 -0.002 0.000 0.342 299 W C -2.472 173.761 176.519 -0.476 0.000 1.168 299 W CA -1.780 55.420 57.345 -0.241 0.000 1.141 299 W CB 0.704 29.994 29.460 -0.283 0.000 1.445 299 W HN 0.328 nan 8.180 nan 0.000 0.560 300 F N 2.133 122.223 119.950 0.233 0.000 2.532 300 F HA 0.427 4.952 4.527 -0.002 0.000 0.321 300 F C -0.074 175.854 175.800 0.213 0.000 1.089 300 F CA -1.255 56.807 58.000 0.104 0.000 0.926 300 F CB 1.788 40.910 39.000 0.203 0.000 1.168 300 F HN 0.110 nan 8.300 nan 0.000 0.459 301 L N 4.454 125.833 121.223 0.259 0.000 2.283 301 L HA 0.557 4.897 4.340 0.000 0.000 0.287 301 L C -0.934 176.133 176.870 0.328 0.000 1.073 301 L CA -0.206 54.844 54.840 0.349 0.000 0.822 301 L CB 0.279 42.512 42.059 0.290 0.000 1.186 301 L HN 0.368 nan 8.230 nan 0.000 0.436 302 V N 5.202 125.312 119.914 0.326 0.000 2.394 302 V HA 0.428 4.548 4.120 0.000 0.000 0.282 302 V C -0.043 176.221 176.094 0.283 0.000 1.031 302 V CA -0.451 62.031 62.300 0.304 0.000 0.881 302 V CB 1.176 33.157 31.823 0.264 0.000 0.982 302 V HN 0.901 nan 8.190 nan 0.000 0.451 303 C N 4.433 123.890 119.300 0.262 0.000 2.493 303 C HA 0.895 5.355 4.460 0.000 0.000 0.326 303 C C 0.255 175.357 174.990 0.188 0.000 1.200 303 C CA -0.816 58.325 59.018 0.206 0.000 1.739 303 C CB 0.745 28.582 27.740 0.162 0.000 2.300 303 C HN 1.147 nan 8.230 nan 0.000 0.500 304 C N 1.137 120.508 119.300 0.119 0.000 3.173 304 C HA 0.856 5.316 4.460 0.000 0.000 0.310 304 C C -1.083 173.900 174.990 -0.012 0.000 1.306 304 C CA -0.615 58.404 59.018 0.002 0.000 1.426 304 C CB 1.073 28.728 27.740 -0.142 0.000 1.800 304 C HN 0.962 nan 8.230 nan 0.000 0.470 305 E N 1.229 121.396 120.200 -0.055 0.000 2.212 305 E HA 0.706 5.057 4.350 0.000 0.000 0.268 305 E C -1.147 175.418 176.600 -0.059 0.000 0.902 305 E CA -0.585 55.798 56.400 -0.030 0.000 0.779 305 E CB 1.226 30.918 29.700 -0.013 0.000 1.172 305 E HN 0.646 nan 8.360 nan 0.000 0.409 306 L N 2.239 123.447 121.223 -0.026 0.000 2.331 306 L HA 0.261 4.601 4.340 0.000 0.000 0.268 306 L C 1.518 178.384 176.870 -0.007 0.000 1.015 306 L CA -0.243 54.586 54.840 -0.019 0.000 0.807 306 L CB 1.217 43.281 42.059 0.008 0.000 1.293 306 L HN 0.809 nan 8.230 nan 0.000 0.451 307 S N -0.122 115.577 115.700 -0.000 0.000 2.555 307 S HA -0.107 4.364 4.470 0.000 0.000 0.230 307 S C 0.829 175.432 174.600 0.004 0.000 0.978 307 S CA 0.692 58.892 58.200 -0.001 0.000 0.934 307 S CB -0.577 62.623 63.200 0.000 0.000 0.766 307 S HN 0.791 nan 8.310 nan 0.000 0.533 308 N N 0.545 119.251 118.700 0.010 0.000 2.235 308 N HA 0.307 5.047 4.740 0.000 0.000 0.209 308 N C 1.161 176.682 175.510 0.017 0.000 1.122 308 N CA 0.365 53.423 53.050 0.013 0.000 0.845 308 N CB -0.163 38.334 38.487 0.015 0.000 1.004 308 N HN 0.480 nan 8.380 nan 0.000 0.499 309 G N -0.003 108.807 108.800 0.017 0.000 2.225 309 G HA2 -0.326 3.635 3.960 0.000 0.000 0.254 309 G HA3 -0.326 3.635 3.960 0.000 0.000 0.254 309 G C -0.082 174.841 174.900 0.038 0.000 0.988 309 G CA 0.205 45.319 45.100 0.024 0.000 0.625 309 G HN 0.468 nan 8.290 nan 0.000 0.527 310 K N 1.322 121.746 120.400 0.040 0.000 2.319 310 K HA 0.494 4.814 4.320 0.000 0.000 0.265 310 K C 0.682 177.313 176.600 0.051 0.000 1.000 310 K CA 0.896 57.217 56.287 0.056 0.000 0.943 310 K CB 0.525 33.054 32.500 0.048 0.000 0.950 310 K HN 0.444 nan 8.250 nan 0.000 0.485 311 T N -0.386 114.210 114.554 0.070 0.000 2.906 311 T HA 0.604 4.955 4.350 0.000 0.000 0.295 311 T C -0.479 174.213 174.700 -0.013 0.000 1.075 311 T CA -1.207 60.923 62.100 0.051 0.000 1.005 311 T CB 1.730 70.658 68.868 0.101 0.000 1.136 311 T HN 0.499 nan 8.240 nan 0.000 0.498 312 R N 0.426 120.917 120.500 -0.014 0.000 2.795 312 R HA 0.570 4.910 4.340 0.000 0.000 0.275 312 R C -0.997 175.297 176.300 -0.010 0.000 0.981 312 R CA -0.896 55.167 56.100 -0.063 0.000 0.917 312 R CB 2.435 32.745 30.300 0.017 0.000 1.202 312 R HN 0.636 nan 8.270 nan 0.000 0.469 313 Q N 2.255 122.020 119.800 -0.057 0.000 2.325 313 Q HA 0.524 4.864 4.340 0.000 0.000 0.270 313 Q C -1.178 174.975 176.000 0.255 0.000 1.020 313 Q CA -0.511 55.359 55.803 0.111 0.000 0.785 313 Q CB 2.216 30.978 28.738 0.040 0.000 1.259 313 Q HN 0.323 nan 8.270 nan 0.000 0.452 314 L N 1.539 122.986 121.223 0.374 0.000 2.371 314 L HA 0.614 4.955 4.340 0.000 0.000 0.262 314 L C -0.690 176.276 176.870 0.160 0.000 1.006 314 L CA -0.989 54.032 54.840 0.302 0.000 0.818 314 L CB 2.226 44.369 42.059 0.139 0.000 1.354 314 L HN 0.379 nan 8.230 nan 0.000 0.415 315 K N 2.619 122.937 120.400 -0.137 0.000 2.265 315 K HA 0.567 4.887 4.320 0.000 0.000 0.267 315 K C -1.124 175.288 176.600 -0.313 0.000 0.994 315 K CA -0.642 55.364 56.287 -0.469 0.000 0.860 315 K CB 0.927 32.715 32.500 -1.186 0.000 1.099 315 K HN 0.511 nan 8.250 nan 0.000 0.448 316 R N 2.992 123.406 120.500 -0.142 0.000 2.795 316 R HA 0.361 4.701 4.340 0.000 0.000 0.275 316 R C -1.101 175.196 176.300 -0.005 0.000 0.981 316 R CA -0.773 55.228 56.100 -0.164 0.000 0.917 316 R CB 0.987 31.206 30.300 -0.135 0.000 1.202 316 R HN 0.519 nan 8.270 nan 0.000 0.469 317 Y N -0.383 120.131 120.300 0.356 0.000 2.534 317 Y HA 0.181 4.733 4.550 0.002 0.000 0.329 317 Y C 1.611 177.889 175.900 0.630 0.000 1.154 317 Y CA -0.855 57.538 58.100 0.489 0.000 1.192 317 Y CB 0.468 39.099 38.460 0.286 0.000 1.275 317 Y HN 0.652 nan 8.280 nan 0.000 0.491 318 Y N 1.088 121.854 120.300 0.777 0.000 2.151 318 Y HA -0.344 4.203 4.550 -0.005 0.000 0.284 318 Y C 2.367 178.542 175.900 0.458 0.000 1.166 318 Y CA 2.406 60.863 58.100 0.594 0.000 1.163 318 Y CB -0.097 38.597 38.460 0.391 0.000 0.974 318 Y HN 0.731 nan 8.280 nan 0.000 0.511 319 Q N 0.742 120.758 119.800 0.360 0.000 2.197 319 Q HA -0.209 4.131 4.340 0.000 0.000 0.207 319 Q C 1.630 177.681 176.000 0.086 0.000 0.984 319 Q CA 2.239 58.151 55.803 0.183 0.000 0.869 319 Q CB -0.396 28.458 28.738 0.195 0.000 0.906 319 Q HN 0.588 nan 8.270 nan 0.000 0.426 320 D N -0.952 119.493 120.400 0.075 0.000 2.144 320 D HA -0.159 4.481 4.640 0.000 0.000 0.199 320 D C 1.515 177.651 176.300 -0.272 0.000 0.984 320 D CA 1.101 55.026 54.000 -0.124 0.000 0.834 320 D CB -0.291 40.362 40.800 -0.246 0.000 0.955 320 D HN 0.343 nan 8.370 nan 0.000 0.465 321 F N -0.171 119.666 119.950 -0.189 0.000 2.163 321 F HA -0.114 4.412 4.527 -0.002 0.000 0.297 321 F C 2.403 178.008 175.800 -0.325 0.000 1.094 321 F CA 0.496 58.325 58.000 -0.284 0.000 1.290 321 F CB -0.811 37.924 39.000 -0.441 0.000 1.017 321 F HN -0.058 nan 8.300 nan 0.000 0.483 322 Y N 1.514 121.597 120.300 -0.363 0.000 2.128 322 Y HA -0.280 4.269 4.550 -0.002 0.000 0.284 322 Y C 2.108 177.942 175.900 -0.110 0.000 1.154 322 Y CA 1.892 59.824 58.100 -0.279 0.000 1.149 322 Y CB -0.582 37.715 38.460 -0.272 0.000 0.976 322 Y HN -0.030 nan 8.280 nan 0.000 0.505 323 D N 0.013 120.421 120.400 0.015 0.000 2.117 323 D HA -0.181 4.459 4.640 0.000 0.000 0.197 323 D C 2.141 178.391 176.300 -0.083 0.000 0.987 323 D CA 1.403 55.392 54.000 -0.018 0.000 0.829 323 D CB -0.590 40.230 40.800 0.034 0.000 0.961 323 D HN 0.413 nan 8.370 nan 0.000 0.460 324 L N 0.762 121.939 121.223 -0.077 0.000 2.046 324 L HA -0.181 4.159 4.340 0.000 0.000 0.208 324 L C 2.207 179.068 176.870 -0.015 0.000 1.077 324 L CA 1.746 56.567 54.840 -0.031 0.000 0.747 324 L CB -0.698 41.354 42.059 -0.011 0.000 0.896 324 L HN -0.126 nan 8.230 nan 0.000 0.432 325 Q N -0.711 119.051 119.800 -0.064 0.000 2.084 325 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 325 Q C 2.092 178.012 176.000 -0.133 0.000 0.978 325 Q CA 2.469 58.231 55.803 -0.068 0.000 0.844 325 Q CB -0.516 28.120 28.738 -0.170 0.000 0.898 325 Q HN 0.429 nan 8.270 nan 0.000 0.426 326 V N 0.711 120.469 119.914 -0.261 0.000 2.282 326 V HA -0.349 3.771 4.120 0.000 0.000 0.249 326 V C 2.331 178.373 176.094 -0.087 0.000 1.057 326 V CA 2.375 64.549 62.300 -0.210 0.000 1.032 326 V CB -0.691 30.991 31.823 -0.234 0.000 0.645 326 V HN 0.490 nan 8.190 nan 0.000 0.447 327 Q N -0.703 119.064 119.800 -0.055 0.000 2.050 327 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 327 Q C 2.328 178.340 176.000 0.021 0.000 0.980 327 Q CA 1.642 57.435 55.803 -0.016 0.000 0.840 327 Q CB -0.246 28.495 28.738 0.004 0.000 0.898 327 Q HN 0.554 nan 8.270 nan 0.000 0.424 328 L N 0.210 121.480 121.223 0.078 0.000 2.056 328 L HA -0.202 4.138 4.340 0.000 0.000 0.207 328 L C 2.274 179.251 176.870 0.180 0.000 1.078 328 L CA 0.925 55.891 54.840 0.209 0.000 0.749 328 L CB -0.341 41.836 42.059 0.197 0.000 0.901 328 L HN 0.249 nan 8.230 nan 0.000 0.433 329 L N -0.513 120.751 121.223 0.069 0.000 2.141 329 L HA -0.227 4.113 4.340 0.000 0.000 0.209 329 L C 2.124 179.015 176.870 0.035 0.000 1.094 329 L CA 1.305 56.173 54.840 0.046 0.000 0.763 329 L CB -0.506 41.545 42.059 -0.013 0.000 0.908 329 L HN 0.305 nan 8.230 nan 0.000 0.437 330 D N 0.008 120.406 120.400 -0.003 0.000 2.123 330 D HA -0.125 4.516 4.640 0.000 0.000 0.200 330 D C 2.135 178.384 176.300 -0.086 0.000 0.976 330 D CA 1.161 55.142 54.000 -0.031 0.000 0.831 330 D CB 0.196 40.972 40.800 -0.040 0.000 0.974 330 D HN 0.213 nan 8.370 nan 0.000 0.469 331 A N -0.880 121.838 122.820 -0.170 0.000 2.016 331 A HA 0.104 4.424 4.320 0.000 0.000 0.217 331 A C 0.470 177.658 177.584 -0.660 0.000 1.162 331 A CA 0.448 52.206 52.037 -0.465 0.000 0.662 331 A CB -0.207 18.389 19.000 -0.673 0.000 0.812 331 A HN 0.263 nan 8.150 nan 0.000 0.450 332 F N -0.470 119.509 119.950 0.048 0.000 2.542 332 F HA 0.319 4.846 4.527 0.000 0.000 0.323 332 F C -1.836 174.000 175.800 0.060 0.000 1.411 332 F CA -2.327 55.716 58.000 0.072 0.000 1.124 332 F CB 1.063 40.124 39.000 0.101 0.000 1.331 332 F HN 0.055 nan 8.300 nan 0.000 0.560 333 P HA -0.208 nan 4.420 nan 0.000 0.216 333 P C 1.672 179.065 177.300 0.156 0.000 1.150 333 P CA 1.580 64.757 63.100 0.128 0.000 0.837 333 P CB 0.302 32.058 31.700 0.094 0.000 0.786 334 A N 0.523 123.442 122.820 0.164 0.000 1.877 334 A HA -0.210 4.110 4.320 0.000 0.000 0.216 334 A C 2.090 179.764 177.584 0.151 0.000 1.186 334 A CA 1.879 54.009 52.037 0.155 0.000 0.620 334 A CB -1.287 17.794 19.000 0.136 0.000 0.822 334 A HN 0.133 nan 8.150 nan 0.000 0.443 335 E N -0.186 120.116 120.200 0.169 0.000 2.358 335 E HA 0.176 4.526 4.350 0.000 0.000 0.195 335 E C 1.791 178.430 176.600 0.066 0.000 1.010 335 E CA 0.778 57.244 56.400 0.110 0.000 0.856 335 E CB -0.269 29.484 29.700 0.088 0.000 0.795 335 E HN 0.578 nan 8.360 nan 0.000 0.504 336 A N 0.010 122.883 122.820 0.089 0.000 2.208 336 A HA 0.331 4.651 4.320 0.000 0.000 0.209 336 A C 1.689 179.287 177.584 0.023 0.000 1.161 336 A CA 0.721 52.776 52.037 0.031 0.000 0.782 336 A CB -0.479 18.550 19.000 0.049 0.000 0.816 336 A HN 0.269 nan 8.150 nan 0.000 0.477 337 G N -0.599 108.248 108.800 0.078 0.000 2.149 337 G HA2 -0.247 3.714 3.960 0.000 0.000 0.235 337 G HA3 -0.247 3.714 3.960 0.000 0.000 0.235 337 G C 0.353 175.346 174.900 0.156 0.000 1.018 337 G CA 0.609 45.770 45.100 0.100 0.000 0.728 337 G HN 0.545 nan 8.290 nan 0.000 0.508 338 K N -0.957 119.579 120.400 0.228 0.000 2.564 338 K HA 0.443 4.763 4.320 0.000 0.000 0.205 338 K C 0.011 176.881 176.600 0.450 0.000 1.053 338 K CA -0.442 56.062 56.287 0.361 0.000 1.072 338 K CB 1.002 33.611 32.500 0.183 0.000 0.822 338 K HN 0.271 nan 8.250 nan 0.000 0.497 339 L N 1.515 122.949 121.223 0.353 0.000 2.305 339 L HA 0.296 4.636 4.340 0.000 0.000 0.284 339 L C -0.359 176.519 176.870 0.014 0.000 1.013 339 L CA -0.488 54.444 54.840 0.155 0.000 0.819 339 L CB 0.911 43.031 42.059 0.101 0.000 1.227 339 L HN -0.017 nan 8.230 nan 0.000 0.417 340 R N 1.299 121.651 120.500 -0.248 0.000 2.297 340 R HA 0.649 4.990 4.340 0.000 0.000 0.308 340 R C -0.511 175.661 176.300 -0.213 0.000 1.029 340 R CA -0.474 55.368 56.100 -0.430 0.000 0.929 340 R CB -0.124 29.751 30.300 -0.708 0.000 1.046 340 R HN 0.813 nan 8.270 nan 0.000 0.461 344 G N -0.440 108.280 108.800 -0.134 0.000 4.362 344 G HA2 0.233 4.194 3.960 0.000 0.000 0.220 344 G HA3 0.233 4.194 3.960 0.000 0.000 0.220 344 G C 0.406 175.150 174.900 -0.260 0.000 0.795 344 G CA 0.919 45.910 45.100 -0.182 0.000 0.920 344 G HN 0.935 nan 8.290 nan 0.000 0.715 345 Q N -0.770 118.902 119.800 -0.214 0.000 2.177 345 Q HA 0.671 5.011 4.340 0.000 0.000 0.183 345 Q C -0.647 175.143 176.000 -0.349 0.000 1.040 345 Q CA -0.910 54.793 55.803 -0.167 0.000 1.089 345 Q CB 1.058 29.787 28.738 -0.015 0.000 1.130 345 Q HN 0.255 nan 8.270 nan 0.000 0.575 346 W N 0.566 121.878 121.300 0.021 0.000 2.736 346 W HA 0.405 5.065 4.660 0.001 0.000 0.335 346 W C -0.330 176.205 176.519 0.027 0.000 1.059 346 W CA -0.694 56.666 57.345 0.024 0.000 1.226 346 W CB 2.065 31.542 29.460 0.028 0.000 1.416 346 W HN 0.757 nan 8.180 nan 0.000 0.505 347 S N 1.766 117.634 115.700 0.280 0.000 2.584 347 S HA 0.238 4.708 4.470 0.000 0.000 0.270 347 S C -0.054 174.652 174.600 0.175 0.000 1.346 347 S CA -0.751 57.558 58.200 0.181 0.000 1.018 347 S CB 0.508 63.800 63.200 0.152 0.000 0.899 347 S HN 0.442 nan 8.310 nan 0.000 0.542 348 K N 0.852 121.323 120.400 0.119 0.000 2.276 348 K HA 0.242 4.562 4.320 0.000 0.000 0.283 348 K C -0.070 176.577 176.600 0.078 0.000 1.044 348 K CA -0.701 55.642 56.287 0.094 0.000 0.944 348 K CB 0.672 33.215 32.500 0.072 0.000 1.012 348 K HN 0.696 nan 8.250 nan 0.000 0.472 349 R N 4.190 124.728 120.500 0.064 0.000 2.370 349 R HA 0.146 4.486 4.340 0.000 0.000 0.309 349 R C 0.092 176.401 176.300 0.015 0.000 1.059 349 R CA -0.263 55.853 56.100 0.027 0.000 0.981 349 R CB 0.146 30.448 30.300 0.004 0.000 0.972 349 R HN 0.848 nan 8.270 nan 0.000 0.437 353 Y N 0.325 120.726 120.300 0.168 0.000 2.376 353 Y HA 0.608 5.157 4.550 -0.002 0.000 0.325 353 Y C 1.212 177.137 175.900 0.041 0.000 1.199 353 Y CA -0.559 57.601 58.100 0.099 0.000 1.206 353 Y CB 1.346 39.833 38.460 0.045 0.000 1.229 353 Y HN 0.298 nan 8.280 nan 0.000 0.480 354 I N 0.029 120.641 120.570 0.070 0.000 2.750 354 I HA 0.682 4.852 4.170 0.000 0.000 0.308 354 I C -2.620 173.531 176.117 0.056 0.000 1.016 354 I CA -2.653 58.572 61.300 -0.125 0.000 1.098 354 I CB 1.264 39.059 38.000 -0.341 0.000 1.279 354 I HN 0.312 nan 8.210 nan 0.000 0.454 355 P HA 0.202 nan 4.420 nan 0.000 0.269 355 P C 0.037 177.449 177.300 0.186 0.000 1.217 355 P CA -0.062 63.083 63.100 0.074 0.000 0.783 355 P CB 0.344 32.056 31.700 0.019 0.000 0.898 356 G N 1.410 110.262 108.800 0.086 0.000 2.528 356 G HA2 0.514 4.474 3.960 0.000 0.000 0.289 356 G HA3 0.514 4.474 3.960 0.000 0.000 0.289 356 G C -2.529 172.324 174.900 -0.079 0.000 1.192 356 G CA -1.177 43.992 45.100 0.115 0.000 0.921 356 G HN 0.339 nan 8.290 nan 0.000 0.512 357 P HA 0.324 nan 4.420 nan 0.000 0.272 357 P C -0.175 176.993 177.300 -0.219 0.000 1.230 357 P CA -0.285 62.653 63.100 -0.270 0.000 0.788 357 P CB 1.209 32.783 31.700 -0.211 0.000 0.949 358 V N -1.366 118.404 119.914 -0.240 0.000 3.040 358 V HA 0.532 4.653 4.120 0.000 0.000 0.312 358 V C -1.544 174.471 176.094 -0.132 0.000 1.115 358 V CA -1.587 60.620 62.300 -0.155 0.000 0.998 358 V CB 1.171 32.904 31.823 -0.150 0.000 1.042 358 V HN 0.402 nan 8.190 nan 0.000 0.433 359 P HA 0.062 nan 4.420 nan 0.000 0.219 359 P C -0.376 176.728 177.300 -0.327 0.000 1.150 359 P CA 1.218 64.215 63.100 -0.172 0.000 0.814 359 P CB 0.063 31.721 31.700 -0.070 0.000 0.787 360 Y N -0.723 119.542 120.300 -0.059 0.000 2.346 360 Y HA 0.313 4.868 4.550 0.008 0.000 0.332 360 Y C -0.097 175.769 175.900 -0.057 0.000 0.985 360 Y CA -1.155 56.921 58.100 -0.040 0.000 1.112 360 Y CB 2.165 40.608 38.460 -0.028 0.000 1.170 360 Y HN -0.397 nan 8.280 nan 0.000 0.447 361 V N 3.934 123.909 119.914 0.102 0.000 2.455 361 V HA 0.389 4.509 4.120 0.000 0.000 0.273 361 V C 0.268 176.387 176.094 0.041 0.000 1.045 361 V CA -0.246 62.070 62.300 0.027 0.000 0.976 361 V CB 0.627 32.498 31.823 0.080 0.000 0.993 361 V HN 0.901 nan 8.190 nan 0.000 0.475 362 T N 0.532 114.983 114.554 -0.171 0.000 2.910 362 T HA 0.291 4.641 4.350 0.000 0.000 0.287 362 T C 1.029 175.357 174.700 -0.620 0.000 1.050 362 T CA -0.489 61.493 62.100 -0.196 0.000 1.011 362 T CB 1.612 70.421 68.868 -0.099 0.000 1.195 362 T HN 0.434 nan 8.240 nan 0.000 0.540 363 N N 0.688 119.166 118.700 -0.368 0.000 2.069 363 N HA -0.207 4.533 4.740 0.000 0.000 0.191 363 N C 1.931 177.214 175.510 -0.378 0.000 1.031 363 N CA 2.300 55.141 53.050 -0.349 0.000 0.852 363 N CB -0.450 38.084 38.487 0.078 0.000 1.018 363 N HN 0.744 nan 8.380 nan 0.000 0.423 364 S N 0.618 116.180 115.700 -0.229 0.000 2.383 364 S HA -0.041 4.430 4.470 0.000 0.000 0.227 364 S C 2.328 176.771 174.600 -0.261 0.000 1.026 364 S CA 0.657 58.739 58.200 -0.198 0.000 0.981 364 S CB -0.662 62.469 63.200 -0.114 0.000 0.818 364 S HN 0.359 nan 8.310 nan 0.000 0.472 365 I N 1.882 122.283 120.570 -0.281 0.000 2.226 365 I HA -0.163 4.007 4.170 0.000 0.000 0.245 365 I C 2.707 178.618 176.117 -0.343 0.000 1.100 365 I CA 1.569 62.709 61.300 -0.267 0.000 1.374 365 I CB -0.813 37.047 38.000 -0.232 0.000 1.057 365 I HN 0.348 nan 8.210 nan 0.000 0.413 366 T N 0.256 114.480 114.554 -0.551 0.000 2.821 366 T HA -0.200 4.150 4.350 0.000 0.000 0.267 366 T C 1.916 176.131 174.700 -0.808 0.000 1.046 366 T CA 1.199 62.902 62.100 -0.661 0.000 1.139 366 T CB -0.143 68.085 68.868 -1.066 0.000 0.871 366 T HN 0.284 nan 8.240 nan 0.000 0.454 367 K N 1.289 121.099 120.400 -0.983 0.000 2.032 367 K HA -0.180 4.140 4.320 0.000 0.000 0.209 367 K C 2.597 179.040 176.600 -0.262 0.000 1.048 367 K CA 1.498 57.380 56.287 -0.675 0.000 0.927 367 K CB -0.121 32.206 32.500 -0.288 0.000 0.712 367 K HN 0.119 nan 8.250 nan 0.000 0.441 368 K N 0.779 121.049 120.400 -0.216 0.000 2.097 368 K HA -0.067 4.253 4.320 0.000 0.000 0.205 368 K C 2.105 178.632 176.600 -0.122 0.000 1.050 368 K CA 1.547 57.756 56.287 -0.131 0.000 0.938 368 K CB -0.270 32.158 32.500 -0.120 0.000 0.718 368 K HN 0.381 nan 8.250 nan 0.000 0.442 369 R N 0.291 120.709 120.500 -0.136 0.000 2.096 369 R HA -0.035 4.305 4.340 0.000 0.000 0.235 369 R C 2.680 178.856 176.300 -0.206 0.000 1.127 369 R CA 1.674 57.692 56.100 -0.137 0.000 0.968 369 R CB -0.273 30.010 30.300 -0.028 0.000 0.861 369 R HN 0.206 nan 8.270 nan 0.000 0.440 370 K N 1.232 121.612 120.400 -0.034 0.000 2.063 370 K HA -0.187 4.134 4.320 0.000 0.000 0.208 370 K C 1.554 178.125 176.600 -0.049 0.000 1.048 370 K CA 1.555 57.862 56.287 0.034 0.000 0.928 370 K CB 0.113 32.779 32.500 0.277 0.000 0.713 370 K HN 0.178 nan 8.250 nan 0.000 0.442 371 E N 0.932 121.112 120.200 -0.033 0.000 2.072 371 E HA -0.160 4.190 4.350 0.000 0.000 0.191 371 E C 1.789 178.360 176.600 -0.050 0.000 0.985 371 E CA 1.047 57.433 56.400 -0.023 0.000 0.801 371 E CB -0.187 29.504 29.700 -0.014 0.000 0.750 371 E HN 0.400 nan 8.360 nan 0.000 0.452 372 D N 0.914 121.263 120.400 -0.086 0.000 2.117 372 D HA -0.080 4.560 4.640 0.000 0.000 0.198 372 D C 2.244 178.484 176.300 -0.099 0.000 0.982 372 D CA 0.641 54.595 54.000 -0.077 0.000 0.828 372 D CB -0.234 40.512 40.800 -0.089 0.000 0.967 372 D HN 0.138 nan 8.370 nan 0.000 0.464 373 L N 0.678 121.751 121.223 -0.251 0.000 2.141 373 L HA -0.130 4.210 4.340 0.000 0.000 0.209 373 L C 2.141 178.936 176.870 -0.125 0.000 1.094 373 L CA 0.593 55.218 54.840 -0.358 0.000 0.763 373 L CB -0.388 41.093 42.059 -0.964 0.000 0.908 373 L HN 0.000 nan 8.230 nan 0.000 0.437 374 N N 1.057 119.706 118.700 -0.086 0.000 2.104 374 N HA -0.209 4.531 4.740 0.000 0.000 0.190 374 N C 1.735 177.269 175.510 0.040 0.000 1.024 374 N CA 1.630 54.685 53.050 0.009 0.000 0.853 374 N CB -0.121 38.379 38.487 0.020 0.000 1.008 374 N HN 0.261 nan 8.380 nan 0.000 0.424 375 I N -0.854 119.736 120.570 0.034 0.000 2.353 375 I HA -0.217 3.954 4.170 0.000 0.000 0.248 375 I C 1.885 178.044 176.117 0.070 0.000 1.119 375 I CA 0.756 62.082 61.300 0.043 0.000 1.417 375 I CB -0.425 37.598 38.000 0.039 0.000 1.078 375 I HN 0.200 nan 8.210 nan 0.000 0.421 376 Y N 2.016 122.299 120.300 -0.029 0.000 2.097 376 Y HA -0.272 4.280 4.550 0.002 0.000 0.282 376 Y C 2.525 178.451 175.900 0.043 0.000 1.152 376 Y CA 2.227 60.323 58.100 -0.007 0.000 1.136 376 Y CB -0.483 37.948 38.460 -0.048 0.000 0.975 376 Y HN 0.070 nan 8.280 nan 0.000 0.498 377 V N -0.943 119.022 119.914 0.084 0.000 2.427 377 V HA -0.097 4.023 4.120 0.000 0.000 0.248 377 V C 2.366 178.461 176.094 0.000 0.000 1.051 377 V CA 1.591 63.947 62.300 0.093 0.000 1.048 377 V CB -1.859 30.184 31.823 0.366 0.000 0.666 377 V HN 0.440 nan 8.190 nan 0.000 0.456 378 A N 0.687 123.506 122.820 -0.001 0.000 1.902 378 A HA -0.218 4.102 4.320 0.000 0.000 0.217 378 A C 1.923 179.457 177.584 -0.083 0.000 1.181 378 A CA 2.094 54.110 52.037 -0.035 0.000 0.623 378 A CB -0.853 18.140 19.000 -0.012 0.000 0.818 378 A HN 0.570 nan 8.150 nan 0.000 0.443 379 D N 0.016 120.354 120.400 -0.104 0.000 2.117 379 D HA -0.092 4.548 4.640 0.000 0.000 0.198 379 D C 1.940 178.126 176.300 -0.190 0.000 0.982 379 D CA 0.821 54.743 54.000 -0.130 0.000 0.828 379 D CB -0.355 40.378 40.800 -0.112 0.000 0.967 379 D HN 0.439 nan 8.370 nan 0.000 0.464 380 L N 0.352 121.413 121.223 -0.270 0.000 2.042 380 L HA -0.169 4.171 4.340 0.000 0.000 0.210 380 L C 2.432 179.185 176.870 -0.195 0.000 1.076 380 L CA 0.714 55.395 54.840 -0.265 0.000 0.749 380 L CB -0.358 41.540 42.059 -0.269 0.000 0.893 380 L HN -0.033 nan 8.230 nan 0.000 0.432 381 V N 0.017 119.824 119.914 -0.178 0.000 2.594 381 V HA -0.228 3.892 4.120 0.000 0.000 0.253 381 V C 1.770 177.773 176.094 -0.151 0.000 1.069 381 V CA 1.515 63.705 62.300 -0.183 0.000 1.082 381 V CB -0.596 31.108 31.823 -0.197 0.000 0.680 381 V HN 0.525 nan 8.190 nan 0.000 0.469 382 N N -0.493 118.122 118.700 -0.141 0.000 2.353 382 N HA 0.187 4.927 4.740 0.000 0.000 0.185 382 N C 0.622 176.046 175.510 -0.144 0.000 1.098 382 N CA 0.089 53.066 53.050 -0.122 0.000 0.872 382 N CB 0.250 38.679 38.487 -0.096 0.000 0.970 382 N HN 0.375 nan 8.380 nan 0.000 0.467 383 L N 1.502 122.615 121.223 -0.183 0.000 2.473 383 L HA 0.135 4.475 4.340 0.000 0.000 0.265 383 L C -1.735 174.962 176.870 -0.288 0.000 1.243 383 L CA -1.299 53.400 54.840 -0.234 0.000 0.822 383 L CB -0.394 41.497 42.059 -0.281 0.000 1.101 383 L HN -0.163 nan 8.230 nan 0.000 0.507 384 P HA -0.063 nan 4.420 nan 0.000 0.266 384 P C -0.226 176.752 177.300 -0.536 0.000 1.186 384 P CA 0.062 62.856 63.100 -0.510 0.000 0.767 384 P CB 0.371 31.549 31.700 -0.870 0.000 0.820 385 D N 1.240 121.451 120.400 -0.314 0.000 2.133 385 D HA -0.210 4.431 4.640 0.000 0.000 0.195 385 D C 1.671 177.896 176.300 -0.126 0.000 0.997 385 D CA 1.815 55.722 54.000 -0.154 0.000 0.840 385 D CB -0.761 40.022 40.800 -0.029 0.000 0.947 385 D HN 0.622 nan 8.370 nan 0.000 0.452 386 Y N -0.553 119.712 120.300 -0.057 0.000 2.574 386 Y HA 0.093 4.643 4.550 -0.001 0.000 0.294 386 Y C 1.980 177.805 175.900 -0.124 0.000 1.142 386 Y CA 0.347 58.430 58.100 -0.028 0.000 1.314 386 Y CB -0.640 37.840 38.460 0.032 0.000 0.991 386 Y HN 0.001 nan 8.280 nan 0.000 0.555 387 I N 0.085 120.353 120.570 -0.504 0.000 2.899 387 I HA -0.113 4.057 4.170 0.000 0.000 0.257 387 I C 2.428 178.412 176.117 -0.222 0.000 1.115 387 I CA 0.881 61.859 61.300 -0.537 0.000 1.451 387 I CB -0.355 37.156 38.000 -0.814 0.000 1.251 387 I HN 0.251 nan 8.210 nan 0.000 0.456 388 S N 1.240 116.806 115.700 -0.224 0.000 2.447 388 S HA -0.074 4.396 4.470 0.000 0.000 0.233 388 S C 1.781 176.400 174.600 0.032 0.000 1.006 388 S CA 0.731 58.859 58.200 -0.119 0.000 0.957 388 S CB -0.364 62.746 63.200 -0.150 0.000 0.773 388 S HN 0.393 nan 8.310 nan 0.000 0.507 389 R N 2.020 122.558 120.500 0.063 0.000 2.466 389 R HA 0.253 4.593 4.340 0.000 0.000 0.279 389 R C 0.233 176.620 176.300 0.145 0.000 0.976 389 R CA 0.187 56.379 56.100 0.152 0.000 1.081 389 R CB 0.376 30.705 30.300 0.049 0.000 1.215 389 R HN 0.564 nan 8.270 nan 0.000 0.546 390 S N 0.177 115.993 115.700 0.193 0.000 2.593 390 S HA 0.133 4.603 4.470 0.000 0.000 0.269 390 S C 0.533 175.265 174.600 0.219 0.000 1.334 390 S CA -0.834 57.490 58.200 0.207 0.000 1.015 390 S CB 1.473 64.837 63.200 0.272 0.000 0.912 390 S HN 0.001 nan 8.310 nan 0.000 0.541 394 H N 0.141 119.310 119.070 0.164 0.000 2.456 394 H HA -0.090 4.466 4.556 -0.000 0.000 0.296 394 H C 2.421 177.845 175.328 0.160 0.000 1.079 394 H CA 1.710 57.869 56.048 0.186 0.000 1.322 394 H CB 0.213 30.034 29.762 0.098 0.000 1.388 394 H HN 0.441 nan 8.280 nan 0.000 0.538 395 S N 0.714 116.522 115.700 0.181 0.000 2.383 395 S HA -0.140 4.330 4.470 0.000 0.000 0.229 395 S C 2.166 176.760 174.600 -0.011 0.000 1.030 395 S CA 0.819 59.067 58.200 0.080 0.000 1.002 395 S CB -0.297 62.931 63.200 0.047 0.000 0.829 395 S HN 0.253 nan 8.310 nan 0.000 0.467 396 L N 0.143 121.304 121.223 -0.103 0.000 2.191 396 L HA 0.149 4.489 4.340 0.000 0.000 0.212 396 L C 1.195 177.777 176.870 -0.480 0.000 1.103 396 L CA 1.794 56.398 54.840 -0.394 0.000 0.769 396 L CB -0.501 41.164 42.059 -0.656 0.000 0.908 396 L HN 0.370 nan 8.230 nan 0.000 0.438 397 F N -1.356 118.561 119.950 -0.054 0.000 2.695 397 F HA 0.236 4.764 4.527 0.002 0.000 0.303 397 F C 0.917 176.713 175.800 -0.007 0.000 1.091 397 F CA -0.357 57.619 58.000 -0.040 0.000 1.300 397 F CB -0.490 38.464 39.000 -0.077 0.000 1.071 397 F HN -0.112 nan 8.300 nan 0.000 0.578 398 V N -0.807 119.180 119.914 0.122 0.000 2.811 398 V HA 0.241 4.361 4.120 0.000 0.000 0.302 398 V C 0.450 176.575 176.094 0.053 0.000 1.063 398 V CA -1.309 61.046 62.300 0.091 0.000 1.088 398 V CB 0.922 32.788 31.823 0.072 0.000 0.982 398 V HN -0.107 nan 8.190 nan 0.000 0.485 399 V N 6.105 126.046 119.914 0.044 0.000 2.450 399 V HA 0.163 4.283 4.120 0.000 0.000 0.281 399 V C 0.517 176.622 176.094 0.019 0.000 1.019 399 V CA 0.236 62.550 62.300 0.024 0.000 1.062 399 V CB -0.090 31.737 31.823 0.007 0.000 0.979 399 V HN 0.717 nan 8.190 nan 0.000 0.477 400 L N 4.845 126.078 121.223 0.017 0.000 2.375 400 L HA 0.491 4.831 4.340 0.000 0.000 0.268 400 L C 0.729 177.608 176.870 0.015 0.000 1.058 400 L CA -0.684 54.164 54.840 0.014 0.000 0.803 400 L CB 0.732 42.797 42.059 0.009 0.000 1.212 400 L HN 0.515 nan 8.230 nan 0.000 0.451 401 N N 2.502 121.210 118.700 0.013 0.000 3.245 401 N HA 0.027 4.767 4.740 0.000 0.000 0.296 401 N C -0.152 175.367 175.510 0.015 0.000 1.254 401 N CA 0.004 53.061 53.050 0.012 0.000 1.190 401 N CB -0.157 38.336 38.487 0.009 0.000 1.460 401 N HN 0.531 nan 8.380 nan 0.000 0.538 402 N N -0.666 118.047 118.700 0.021 0.000 2.235 402 N HA 0.100 4.840 4.740 0.000 0.000 0.231 402 N C 0.945 176.470 175.510 0.025 0.000 1.177 402 N CA -0.241 52.822 53.050 0.021 0.000 0.874 402 N CB 0.231 38.728 38.487 0.015 0.000 1.097 402 N HN 0.262 nan 8.380 nan 0.000 0.518 403 G N -0.366 108.450 108.800 0.027 0.000 2.153 403 G HA2 -0.338 3.622 3.960 0.000 0.000 0.252 403 G HA3 -0.338 3.622 3.960 0.000 0.000 0.252 403 G C 0.023 174.964 174.900 0.069 0.000 0.994 403 G CA 0.748 45.864 45.100 0.026 0.000 0.698 403 G HN 0.509 nan 8.290 nan 0.000 0.521 404 F N -0.246 119.639 119.950 -0.109 0.000 2.072 404 F HA 0.280 4.808 4.527 0.002 0.000 0.284 404 F C 0.186 175.926 175.800 -0.101 0.000 0.941 404 F CA 0.259 58.180 58.000 -0.132 0.000 1.151 404 F CB 0.338 39.195 39.000 -0.238 0.000 1.308 404 F HN -0.014 nan 8.300 nan 0.000 0.677 405 D N 3.602 124.112 120.400 0.185 0.000 2.488 405 D HA 0.191 4.831 4.640 0.000 0.000 0.238 405 D C -0.142 176.106 176.300 -0.087 0.000 1.138 405 D CA 0.590 54.654 54.000 0.107 0.000 0.873 405 D CB 0.435 41.283 40.800 0.081 0.000 1.183 405 D HN 0.390 nan 8.370 nan 0.000 0.458 406 R N 0.622 121.013 120.500 -0.183 0.000 2.740 406 R HA 0.572 4.912 4.340 0.000 0.000 0.273 406 R C -1.041 175.023 176.300 -0.393 0.000 0.998 406 R CA -0.959 54.959 56.100 -0.303 0.000 0.900 406 R CB 1.854 31.892 30.300 -0.436 0.000 1.223 406 R HN 0.359 nan 8.270 nan 0.000 0.466 407 E N 2.771 122.767 120.200 -0.340 0.000 2.199 407 E HA 0.426 4.776 4.350 0.000 0.000 0.269 407 E C -1.526 174.942 176.600 -0.220 0.000 0.899 407 E CA -0.724 55.517 56.400 -0.265 0.000 0.772 407 E CB 1.500 31.155 29.700 -0.074 0.000 1.155 407 E HN 0.491 nan 8.360 nan 0.000 0.408 408 F N 2.279 122.238 119.950 0.014 0.000 2.508 408 F HA 0.322 4.850 4.527 0.001 0.000 0.325 408 F C 0.835 176.641 175.800 0.011 0.000 1.090 408 F CA -1.346 56.659 58.000 0.008 0.000 0.945 408 F CB 1.526 40.530 39.000 0.007 0.000 1.156 408 F HN 0.301 nan 8.300 nan 0.000 0.463 409 E N 1.926 122.256 120.200 0.217 0.000 2.425 409 E HA 0.048 4.399 4.350 0.000 0.000 0.258 409 E C 0.080 176.739 176.600 0.099 0.000 1.151 409 E CA -0.270 56.199 56.400 0.114 0.000 0.958 409 E CB 0.657 30.401 29.700 0.073 0.000 0.968 409 E HN 0.648 nan 8.360 nan 0.000 0.451 410 R N 0.000 120.538 120.500 0.064 0.000 2.786 410 R HA 0.000 4.340 4.340 0.000 0.000 0.208 410 R CA 0.000 56.130 56.100 0.049 0.000 0.921 410 R CB 0.000 30.322 30.300 0.036 0.000 0.687 410 R HN 0.000 nan 8.270 nan 0.000 0.535