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 1w16_1_A DATA FIRST_RESID 288 DATA SEQUENCE RGELLVSLCY QSTTNTLTVV VLKARHLPXX XXXXXSDPYV KVNLYHAKKR DATA SEQUENCE ISKKKTHVXX XXXXAVFNEL FVFDIPCESL EEISVEFLVL DSERGSRNEV DATA SEQUENCE IGRLVLGATA EGSGGGHWKE ICDFPRRQIA KWHMLCDG 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 288 R HA 0.000 nan 4.340 nan 0.000 0.208 288 R C 0.000 176.346 176.300 0.076 0.000 0.893 288 R CA 0.000 56.130 56.100 0.050 0.000 0.921 288 R CB 0.000 30.327 30.300 0.046 0.000 0.687 289 G N 1.177 110.031 108.800 0.090 0.000 2.655 289 G HA2 -0.128 3.832 3.960 0.001 0.000 0.680 289 G HA3 -0.128 3.832 3.960 0.001 0.000 0.680 289 G C -1.258 173.737 174.900 0.157 0.000 1.302 289 G CA -0.520 44.662 45.100 0.136 0.000 0.872 289 G HN 0.030 nan 8.290 nan 0.000 0.540 290 E N -1.322 119.001 120.200 0.204 0.000 2.340 290 E HA 0.649 5.000 4.350 0.001 0.000 0.273 290 E C -1.249 175.633 176.600 0.470 0.000 0.891 290 E CA -0.902 55.677 56.400 0.298 0.000 0.757 290 E CB 2.644 32.474 29.700 0.217 0.000 1.231 290 E HN 0.625 nan 8.360 nan 0.000 0.439 291 L N 2.934 124.445 121.223 0.480 0.000 2.409 291 L HA 0.414 4.754 4.340 0.001 0.000 0.272 291 L C -1.875 175.042 176.870 0.078 0.000 0.980 291 L CA -0.798 54.216 54.840 0.290 0.000 0.826 291 L CB 1.637 43.755 42.059 0.098 0.000 1.268 291 L HN 0.436 nan 8.230 nan 0.000 0.407 292 L N 7.057 128.053 121.223 -0.378 0.000 2.255 292 L HA 0.705 5.046 4.340 0.001 0.000 0.289 292 L C -0.744 175.920 176.870 -0.343 0.000 1.046 292 L CA -0.246 54.123 54.840 -0.785 0.000 0.816 292 L CB 1.157 42.258 42.059 -1.597 0.000 1.197 292 L HN 0.472 nan 8.230 nan 0.000 0.427 293 V N 1.779 121.580 119.914 -0.190 0.000 2.823 293 V HA 0.826 4.947 4.120 0.001 0.000 0.312 293 V C -0.345 175.801 176.094 0.086 0.000 1.072 293 V CA -0.536 61.716 62.300 -0.081 0.000 0.937 293 V CB 1.689 33.343 31.823 -0.281 0.000 1.013 293 V HN 0.756 nan 8.190 nan 0.000 0.430 294 S N 2.819 118.584 115.700 0.108 0.000 2.503 294 S HA 0.912 5.382 4.470 0.001 0.000 0.301 294 S C -1.035 173.680 174.600 0.192 0.000 1.087 294 S CA -0.517 57.779 58.200 0.160 0.000 1.042 294 S CB 1.082 64.329 63.200 0.078 0.000 1.043 294 S HN 0.734 nan 8.310 nan 0.000 0.489 295 L N 2.780 124.127 121.223 0.207 0.000 2.388 295 L HA 0.718 5.059 4.340 0.001 0.000 0.264 295 L C -0.926 176.024 176.870 0.134 0.000 0.998 295 L CA -0.477 54.456 54.840 0.156 0.000 0.817 295 L CB 2.158 44.256 42.059 0.065 0.000 1.338 295 L HN 0.779 nan 8.230 nan 0.000 0.414 296 C N 1.921 121.296 119.300 0.125 0.000 2.505 296 C HA 0.437 4.898 4.460 0.001 0.000 0.342 296 C C -1.113 173.968 174.990 0.153 0.000 1.121 296 C CA -0.736 58.351 59.018 0.115 0.000 1.306 296 C CB 0.454 28.247 27.740 0.088 0.000 1.897 296 C HN 0.681 nan 8.230 nan 0.000 0.446 297 Y N 5.421 125.700 120.300 -0.035 0.000 2.600 297 Y HA 0.375 4.926 4.550 0.001 0.000 0.351 297 Y C 0.667 176.554 175.900 -0.021 0.000 1.042 297 Y CA 0.131 58.197 58.100 -0.057 0.000 1.333 297 Y CB 0.406 38.782 38.460 -0.140 0.000 1.172 297 Y HN 0.712 nan 8.280 nan 0.000 0.517 298 Q N 4.198 123.945 119.800 -0.089 0.000 3.026 298 Q HA 0.060 4.400 4.340 0.001 0.000 0.258 298 Q C 1.357 177.140 176.000 -0.363 0.000 1.388 298 Q CA 0.278 55.980 55.803 -0.168 0.000 1.000 298 Q CB 0.224 28.936 28.738 -0.042 0.000 1.634 298 Q HN 0.884 nan 8.270 nan 0.000 0.571 299 S N -0.483 114.792 115.700 -0.708 0.000 2.419 299 S HA -0.194 4.277 4.470 0.001 0.000 0.233 299 S C 1.948 176.353 174.600 -0.326 0.000 1.016 299 S CA 1.574 59.261 58.200 -0.856 0.000 0.974 299 S CB -0.456 62.138 63.200 -1.011 0.000 0.786 299 S HN 0.636 nan 8.310 nan 0.000 0.492 300 T N 1.371 115.794 114.554 -0.218 0.000 2.720 300 T HA -0.137 4.214 4.350 0.001 0.000 0.268 300 T C 1.954 176.607 174.700 -0.077 0.000 1.037 300 T CA 1.829 63.858 62.100 -0.117 0.000 1.144 300 T CB -1.535 67.282 68.868 -0.085 0.000 0.864 300 T HN 0.712 nan 8.240 nan 0.000 0.444 301 T N -0.831 113.680 114.554 -0.070 0.000 3.107 301 T HA 0.213 4.564 4.350 0.001 0.000 0.249 301 T C 0.530 175.225 174.700 -0.007 0.000 1.096 301 T CA -0.020 62.062 62.100 -0.030 0.000 1.012 301 T CB -0.933 67.926 68.868 -0.016 0.000 0.977 301 T HN 0.576 nan 8.240 nan 0.000 0.527 302 N N 1.682 120.368 118.700 -0.023 0.000 2.727 302 N HA -0.158 4.583 4.740 0.001 0.000 0.249 302 N C -0.426 175.157 175.510 0.121 0.000 1.048 302 N CA 0.790 53.880 53.050 0.067 0.000 0.714 302 N CB -1.458 37.072 38.487 0.073 0.000 0.959 302 N HN 0.796 nan 8.380 nan 0.000 0.544 303 T N -2.160 112.454 114.554 0.101 0.000 2.940 303 T HA 0.701 5.052 4.350 0.001 0.000 0.288 303 T C -0.450 174.389 174.700 0.232 0.000 1.033 303 T CA -0.986 61.204 62.100 0.149 0.000 1.033 303 T CB 2.621 71.545 68.868 0.094 0.000 1.079 303 T HN 0.121 nan 8.240 nan 0.000 0.496 304 L N 1.200 122.582 121.223 0.266 0.000 2.376 304 L HA 0.606 4.947 4.340 0.001 0.000 0.275 304 L C -0.469 176.570 176.870 0.281 0.000 0.987 304 L CA -0.163 54.854 54.840 0.296 0.000 0.828 304 L CB 1.866 44.099 42.059 0.290 0.000 1.249 304 L HN 0.886 nan 8.230 nan 0.000 0.409 305 T N 4.312 118.992 114.554 0.211 0.000 2.837 305 T HA 0.706 5.057 4.350 0.001 0.000 0.285 305 T C -0.794 174.044 174.700 0.230 0.000 0.984 305 T CA -0.264 61.940 62.100 0.174 0.000 1.049 305 T CB 1.198 70.128 68.868 0.103 0.000 0.947 305 T HN 0.393 nan 8.240 nan 0.000 0.472 306 V N 4.061 124.131 119.914 0.260 0.000 2.623 306 V HA 0.457 4.577 4.120 0.001 0.000 0.304 306 V C -0.577 175.686 176.094 0.280 0.000 1.054 306 V CA -0.830 61.681 62.300 0.351 0.000 0.882 306 V CB 2.052 34.205 31.823 0.550 0.000 1.002 306 V HN 0.697 nan 8.190 nan 0.000 0.424 307 V N 5.092 125.138 119.914 0.220 0.000 2.409 307 V HA 0.434 4.554 4.120 0.001 0.000 0.291 307 V C -0.087 176.109 176.094 0.170 0.000 1.020 307 V CA -0.767 61.606 62.300 0.122 0.000 0.848 307 V CB 1.824 33.674 31.823 0.045 0.000 0.990 307 V HN 0.597 nan 8.190 nan 0.000 0.430 308 V N 6.805 126.840 119.914 0.203 0.000 2.389 308 V HA 0.248 4.368 4.120 0.001 0.000 0.264 308 V C 0.772 176.961 176.094 0.160 0.000 1.049 308 V CA 0.105 62.518 62.300 0.189 0.000 0.932 308 V CB 0.782 32.754 31.823 0.247 0.000 1.011 308 V HN 0.759 nan 8.190 nan 0.000 0.475 309 L N 4.222 125.495 121.223 0.085 0.000 2.185 309 L HA 0.306 4.647 4.340 0.001 0.000 0.198 309 L C 0.890 177.842 176.870 0.136 0.000 1.079 309 L CA 0.884 55.753 54.840 0.048 0.000 0.780 309 L CB 0.060 42.060 42.059 -0.098 0.000 0.955 309 L HN 0.769 nan 8.230 nan 0.000 0.462 310 K N -1.110 119.356 120.400 0.110 0.000 2.625 310 K HA 0.714 5.034 4.320 0.001 0.000 0.284 310 K C -1.715 175.041 176.600 0.259 0.000 0.984 310 K CA -0.771 55.617 56.287 0.168 0.000 0.865 310 K CB 1.730 34.254 32.500 0.040 0.000 1.468 310 K HN -0.112 nan 8.250 nan 0.000 0.407 311 A N 1.522 124.552 122.820 0.349 0.000 2.356 311 A HA 0.865 5.186 4.320 0.001 0.000 0.323 311 A C -0.940 176.821 177.584 0.296 0.000 1.119 311 A CA -0.964 51.318 52.037 0.408 0.000 0.790 311 A CB 1.220 20.468 19.000 0.413 0.000 1.273 311 A HN 0.896 nan 8.150 nan 0.000 0.452 312 R N 0.286 120.917 120.500 0.218 0.000 2.799 312 R HA 0.606 4.947 4.340 0.001 0.000 0.270 312 R C -0.916 175.314 176.300 -0.116 0.000 1.010 312 R CA -0.753 55.272 56.100 -0.125 0.000 0.916 312 R CB 0.574 30.574 30.300 -0.501 0.000 1.228 312 R HN 0.790 nan 8.270 nan 0.000 0.469 313 H N 0.071 119.142 119.070 0.001 0.000 2.713 313 H HA -0.133 4.424 4.556 0.001 0.000 0.311 313 H C -0.440 174.903 175.328 0.025 0.000 1.175 313 H CA 0.783 56.828 56.048 -0.007 0.000 1.143 313 H CB -1.592 28.145 29.762 -0.042 0.000 1.434 313 H HN 0.426 nan 8.280 nan 0.000 0.418 314 L N 2.185 123.474 121.223 0.110 0.000 2.426 314 L HA 0.188 4.529 4.340 0.001 0.000 0.271 314 L C -0.408 176.512 176.870 0.084 0.000 1.169 314 L CA -1.393 53.508 54.840 0.103 0.000 0.836 314 L CB 0.253 42.374 42.059 0.104 0.000 1.112 314 L HN 0.096 nan 8.230 nan 0.000 0.465 324 D N 2.620 123.095 120.400 0.125 0.000 2.551 324 D HA 0.379 5.019 4.640 0.001 0.000 0.294 324 D C -2.713 173.740 176.300 0.254 0.000 1.201 324 D CA -1.093 53.004 54.000 0.161 0.000 0.941 324 D CB 0.933 41.818 40.800 0.141 0.000 0.995 324 D HN 0.334 nan 8.370 nan 0.000 0.502 325 P HA 0.128 nan 4.420 nan 0.000 0.271 325 P C -0.681 176.960 177.300 0.569 0.000 1.216 325 P CA -0.121 63.193 63.100 0.356 0.000 0.776 325 P CB 0.293 32.237 31.700 0.406 0.000 0.881 326 Y N 0.198 120.646 120.300 0.247 0.000 2.669 326 Y HA 0.805 5.356 4.550 0.001 0.000 0.335 326 Y C -1.544 174.277 175.900 -0.132 0.000 1.116 326 Y CA -1.645 56.527 58.100 0.120 0.000 1.081 326 Y CB 0.624 39.154 38.460 0.117 0.000 1.297 326 Y HN 0.085 nan 8.280 nan 0.000 0.484 327 V N 1.589 121.366 119.914 -0.228 0.000 2.638 327 V HA 0.487 4.607 4.120 0.001 0.000 0.306 327 V C -0.840 175.211 176.094 -0.071 0.000 1.052 327 V CA -0.970 61.163 62.300 -0.279 0.000 0.885 327 V CB 1.566 33.164 31.823 -0.375 0.000 0.999 327 V HN 0.781 nan 8.190 nan 0.000 0.424 328 K N 3.286 123.621 120.400 -0.109 0.000 2.182 328 K HA 0.787 5.107 4.320 0.001 0.000 0.262 328 K C -1.447 175.077 176.600 -0.127 0.000 0.957 328 K CA -0.427 55.816 56.287 -0.073 0.000 0.842 328 K CB 1.936 34.406 32.500 -0.050 0.000 1.099 328 K HN 0.463 nan 8.250 nan 0.000 0.438 329 V N 4.460 124.247 119.914 -0.211 0.000 2.407 329 V HA 0.389 4.510 4.120 0.001 0.000 0.291 329 V C -0.942 174.986 176.094 -0.276 0.000 1.018 329 V CA -1.082 61.031 62.300 -0.311 0.000 0.842 329 V CB 1.445 33.088 31.823 -0.300 0.000 0.996 329 V HN 0.798 nan 8.190 nan 0.000 0.426 330 N N 3.611 122.096 118.700 -0.359 0.000 2.362 330 N HA 0.594 5.334 4.740 0.001 0.000 0.298 330 N C -1.061 174.064 175.510 -0.642 0.000 1.048 330 N CA -0.495 52.277 53.050 -0.464 0.000 0.858 330 N CB 2.715 40.928 38.487 -0.457 0.000 1.218 330 N HN 0.540 nan 8.380 nan 0.000 0.488 331 L N 3.072 123.833 121.223 -0.770 0.000 2.287 331 L HA 0.442 4.783 4.340 0.001 0.000 0.287 331 L C -1.411 175.070 176.870 -0.647 0.000 1.022 331 L CA -0.486 53.899 54.840 -0.758 0.000 0.814 331 L CB 0.231 41.710 42.059 -0.967 0.000 1.217 331 L HN 0.397 nan 8.230 nan 0.000 0.420 332 Y N 3.594 123.739 120.300 -0.258 0.000 2.352 332 Y HA 0.377 4.928 4.550 0.001 0.000 0.339 332 Y C -0.208 175.660 175.900 -0.053 0.000 0.992 332 Y CA -0.428 57.587 58.100 -0.143 0.000 1.100 332 Y CB 1.303 39.671 38.460 -0.153 0.000 1.192 332 Y HN 0.553 nan 8.280 nan 0.000 0.458 333 H N 2.903 121.990 119.070 0.028 0.000 2.541 333 H HA 0.517 5.073 4.556 0.001 0.000 0.316 333 H C 0.582 175.922 175.328 0.020 0.000 1.043 333 H CA 0.019 56.073 56.048 0.009 0.000 1.232 333 H CB 0.675 30.433 29.762 -0.008 0.000 1.406 333 H HN 1.046 nan 8.280 nan 0.000 0.469 334 A N 4.776 127.688 122.820 0.153 0.000 5.175 334 A HA -0.367 3.953 4.320 0.001 0.000 0.332 334 A C 0.813 178.395 177.584 -0.003 0.000 1.800 334 A CA 2.084 54.122 52.037 0.001 0.000 0.707 334 A CB -1.052 17.878 19.000 -0.116 0.000 1.405 334 A HN 0.789 nan 8.150 nan 0.000 0.388 335 K N 0.203 120.589 120.400 -0.023 0.000 2.438 335 K HA 0.213 4.534 4.320 0.001 0.000 0.205 335 K C 0.176 176.828 176.600 0.088 0.000 1.033 335 K CA 0.480 56.753 56.287 -0.024 0.000 1.089 335 K CB 0.569 33.022 32.500 -0.078 0.000 0.857 335 K HN 0.566 nan 8.250 nan 0.000 0.522 336 K N 1.735 122.205 120.400 0.117 0.000 2.206 336 K HA 0.235 4.555 4.320 0.001 0.000 0.264 336 K C -0.673 176.000 176.600 0.120 0.000 0.967 336 K CA -0.698 55.656 56.287 0.112 0.000 0.844 336 K CB 1.298 33.809 32.500 0.018 0.000 1.099 336 K HN -0.110 nan 8.250 nan 0.000 0.441 337 R N 4.814 125.319 120.500 0.010 0.000 2.370 337 R HA 0.084 4.424 4.340 0.001 0.000 0.309 337 R C 0.829 177.014 176.300 -0.191 0.000 1.059 337 R CA 0.147 56.044 56.100 -0.338 0.000 0.981 337 R CB 0.135 30.177 30.300 -0.430 0.000 0.972 337 R HN 0.845 nan 8.270 nan 0.000 0.437 338 I N -0.405 120.043 120.570 -0.203 0.000 4.139 338 I HA 0.339 4.510 4.170 0.001 0.000 0.335 338 I C 0.094 176.155 176.117 -0.094 0.000 1.327 338 I CA -0.355 60.889 61.300 -0.095 0.000 1.112 338 I CB 0.871 38.858 38.000 -0.023 0.000 1.058 338 I HN 0.339 nan 8.210 nan 0.000 0.396 339 S N 1.230 116.831 115.700 -0.165 0.000 2.567 339 S HA 0.613 5.084 4.470 0.001 0.000 0.270 339 S C -1.709 172.834 174.600 -0.095 0.000 1.152 339 S CA -0.781 57.388 58.200 -0.050 0.000 0.835 339 S CB 1.604 64.889 63.200 0.142 0.000 1.115 339 S HN 0.473 nan 8.310 nan 0.000 0.459 340 K N 1.703 122.094 120.400 -0.016 0.000 2.527 340 K HA 0.751 5.071 4.320 0.001 0.000 0.260 340 K C -1.707 174.819 176.600 -0.124 0.000 0.937 340 K CA -1.107 55.129 56.287 -0.084 0.000 0.826 340 K CB 1.678 34.098 32.500 -0.134 0.000 1.359 340 K HN 0.384 nan 8.250 nan 0.000 0.434 341 K N 1.532 121.775 120.400 -0.262 0.000 2.509 341 K HA 0.487 4.808 4.320 0.001 0.000 0.266 341 K C -1.385 174.953 176.600 -0.436 0.000 0.987 341 K CA -0.876 55.083 56.287 -0.548 0.000 0.868 341 K CB 2.368 34.004 32.500 -1.440 0.000 1.421 341 K HN 0.881 nan 8.250 nan 0.000 0.444 342 K N -1.580 118.621 120.400 -0.332 0.000 2.551 342 K HA 0.434 4.754 4.320 0.001 0.000 0.269 342 K C -0.496 176.217 176.600 0.188 0.000 0.949 342 K CA -0.749 55.507 56.287 -0.053 0.000 0.849 342 K CB 1.466 34.003 32.500 0.063 0.000 1.411 342 K HN 0.600 nan 8.250 nan 0.000 0.432 343 T N -0.962 113.768 114.554 0.293 0.000 2.881 343 T HA 0.311 4.661 4.350 0.001 0.000 0.278 343 T C 0.185 175.016 174.700 0.218 0.000 0.982 343 T CA -0.413 61.903 62.100 0.361 0.000 0.989 343 T CB 0.297 69.357 68.868 0.320 0.000 1.058 343 T HN 0.596 nan 8.240 nan 0.000 0.529 344 H N -0.706 118.493 119.070 0.214 0.000 2.801 344 H HA 0.449 5.005 4.556 0.001 0.000 0.377 344 H C 0.807 176.290 175.328 0.259 0.000 1.304 344 H CA 0.078 56.220 56.048 0.157 0.000 1.451 344 H CB 0.183 30.019 29.762 0.123 0.000 1.474 344 H HN 0.672 nan 8.280 nan 0.000 0.620 353 V N 1.581 121.238 119.914 -0.429 0.000 2.488 353 V HA 0.355 4.476 4.120 0.001 0.000 0.277 353 V C 0.922 176.750 176.094 -0.443 0.000 1.046 353 V CA 0.605 62.712 62.300 -0.322 0.000 0.986 353 V CB 0.264 32.001 31.823 -0.143 0.000 0.989 353 V HN 0.681 nan 8.190 nan 0.000 0.475 354 F N 0.974 120.952 119.950 0.046 0.000 2.553 354 F HA 0.257 4.784 4.527 0.001 0.000 0.282 354 F C 1.377 177.195 175.800 0.030 0.000 1.089 354 F CA -0.501 57.540 58.000 0.069 0.000 1.411 354 F CB -0.147 38.922 39.000 0.114 0.000 1.125 354 F HN 0.475 nan 8.300 nan 0.000 0.610 355 N N 2.628 121.434 118.700 0.176 0.000 2.678 355 N HA -0.222 4.519 4.740 0.001 0.000 0.268 355 N C -0.738 174.783 175.510 0.018 0.000 1.010 355 N CA 0.750 53.838 53.050 0.063 0.000 0.784 355 N CB -1.066 37.429 38.487 0.013 0.000 0.905 355 N HN 0.501 nan 8.380 nan 0.000 0.552 356 E N 0.210 120.405 120.200 -0.007 0.000 2.224 356 E HA 0.339 4.689 4.350 0.001 0.000 0.265 356 E C -0.324 176.017 176.600 -0.432 0.000 0.878 356 E CA -0.730 55.532 56.400 -0.229 0.000 0.759 356 E CB 2.171 31.711 29.700 -0.268 0.000 1.164 356 E HN 0.216 nan 8.360 nan 0.000 0.414 357 L N 4.022 124.964 121.223 -0.467 0.000 2.289 357 L HA 0.489 4.829 4.340 0.001 0.000 0.285 357 L C -1.439 175.059 176.870 -0.619 0.000 1.049 357 L CA -0.419 54.192 54.840 -0.382 0.000 0.804 357 L CB 0.297 42.253 42.059 -0.172 0.000 1.195 357 L HN 0.384 nan 8.230 nan 0.000 0.428 358 F N 3.782 123.690 119.950 -0.071 0.000 2.522 358 F HA 0.569 5.097 4.527 0.001 0.000 0.324 358 F C -0.234 175.411 175.800 -0.258 0.000 1.077 358 F CA -0.835 57.025 58.000 -0.233 0.000 0.944 358 F CB 1.987 40.738 39.000 -0.415 0.000 1.175 358 F HN -0.013 nan 8.300 nan 0.000 0.468 359 V N 3.499 123.346 119.914 -0.111 0.000 2.384 359 V HA 0.387 4.508 4.120 0.001 0.000 0.287 359 V C -0.789 175.185 176.094 -0.199 0.000 1.020 359 V CA -0.774 61.474 62.300 -0.088 0.000 0.850 359 V CB 0.998 32.809 31.823 -0.020 0.000 0.987 359 V HN 0.457 nan 8.190 nan 0.000 0.436 360 F N 2.056 122.059 119.950 0.088 0.000 2.421 360 F HA 0.475 5.003 4.527 0.001 0.000 0.337 360 F C 0.629 176.457 175.800 0.047 0.000 1.105 360 F CA -0.861 57.167 58.000 0.047 0.000 1.049 360 F CB 1.201 40.220 39.000 0.032 0.000 1.139 360 F HN 0.417 nan 8.300 nan 0.000 0.479 361 D N 3.900 124.442 120.400 0.236 0.000 2.312 361 D HA 0.217 4.858 4.640 0.001 0.000 0.252 361 D C -0.024 176.347 176.300 0.119 0.000 1.150 361 D CA 0.075 54.161 54.000 0.142 0.000 0.870 361 D CB 1.220 42.076 40.800 0.093 0.000 1.153 361 D HN 0.119 nan 8.370 nan 0.000 0.457 362 I N 4.946 125.576 120.570 0.100 0.000 2.315 362 I HA 0.115 4.286 4.170 0.001 0.000 0.291 362 I C -1.261 174.860 176.117 0.008 0.000 1.006 362 I CA -2.184 59.139 61.300 0.038 0.000 1.265 362 I CB 1.127 39.175 38.000 0.080 0.000 1.387 362 I HN 0.121 nan 8.210 nan 0.000 0.475 363 P HA 0.018 nan 4.420 nan 0.000 0.236 363 P C 0.299 177.590 177.300 -0.015 0.000 1.177 363 P CA 0.481 63.573 63.100 -0.012 0.000 0.773 363 P CB 0.207 31.918 31.700 0.018 0.000 0.878 364 C N -2.106 117.147 119.300 -0.078 0.000 2.564 364 C HA 0.543 5.004 4.460 0.001 0.000 0.381 364 C C 1.684 176.682 174.990 0.014 0.000 1.297 364 C CA -0.725 58.274 59.018 -0.031 0.000 1.846 364 C CB 1.341 29.031 27.740 -0.083 0.000 2.198 364 C HN -0.110 nan 8.230 nan 0.000 0.507 365 E N 0.527 120.751 120.200 0.040 0.000 2.442 365 E HA 0.107 4.457 4.350 0.001 0.000 0.195 365 E C 0.791 177.460 176.600 0.114 0.000 1.030 365 E CA 0.645 57.086 56.400 0.068 0.000 0.869 365 E CB 0.353 30.084 29.700 0.053 0.000 0.857 365 E HN 0.876 nan 8.360 nan 0.000 0.505 366 S N -1.166 114.583 115.700 0.082 0.000 2.671 366 S HA 0.331 4.802 4.470 0.001 0.000 0.277 366 S C -0.029 174.534 174.600 -0.063 0.000 1.165 366 S CA -0.713 57.529 58.200 0.070 0.000 0.822 366 S CB 0.841 64.073 63.200 0.054 0.000 1.150 366 S HN -0.067 nan 8.310 nan 0.000 0.479 367 L N 1.650 122.750 121.223 -0.206 0.000 2.627 367 L HA 0.320 4.660 4.340 0.001 0.000 0.232 367 L C 2.219 179.134 176.870 0.074 0.000 1.150 367 L CA 0.896 55.627 54.840 -0.182 0.000 0.917 367 L CB -1.377 40.362 42.059 -0.533 0.000 1.104 367 L HN 0.990 nan 8.230 nan 0.000 0.445 368 E N -0.292 119.942 120.200 0.056 0.000 2.110 368 E HA -0.225 4.126 4.350 0.001 0.000 0.193 368 E C 0.998 177.665 176.600 0.111 0.000 0.988 368 E CA 1.503 57.963 56.400 0.100 0.000 0.804 368 E CB -0.026 29.716 29.700 0.069 0.000 0.745 368 E HN 0.522 nan 8.360 nan 0.000 0.458 369 E N 0.122 120.389 120.200 0.111 0.000 2.558 369 E HA 0.180 4.530 4.350 0.001 0.000 0.205 369 E C -0.530 176.150 176.600 0.134 0.000 1.006 369 E CA -0.410 56.068 56.400 0.130 0.000 0.961 369 E CB 0.643 30.468 29.700 0.208 0.000 1.044 369 E HN 0.239 nan 8.360 nan 0.000 0.465 370 I N 1.642 122.266 120.570 0.089 0.000 2.385 370 I HA 0.213 4.384 4.170 0.001 0.000 0.294 370 I C 0.475 176.508 176.117 -0.140 0.000 0.988 370 I CA -0.330 60.995 61.300 0.042 0.000 1.265 370 I CB 1.240 39.300 38.000 0.100 0.000 1.388 370 I HN -0.051 nan 8.210 nan 0.000 0.480 371 S N 5.103 120.671 115.700 -0.219 0.000 2.569 371 S HA 0.804 5.275 4.470 0.001 0.000 0.280 371 S C -0.929 173.472 174.600 -0.331 0.000 1.111 371 S CA -0.739 57.176 58.200 -0.476 0.000 0.887 371 S CB 2.234 65.199 63.200 -0.392 0.000 1.095 371 S HN 0.228 nan 8.310 nan 0.000 0.476 372 V N 1.499 121.148 119.914 -0.442 0.000 2.495 372 V HA 0.595 4.715 4.120 0.001 0.000 0.298 372 V C -0.301 175.603 176.094 -0.316 0.000 1.031 372 V CA -0.514 61.556 62.300 -0.383 0.000 0.871 372 V CB 1.421 33.049 31.823 -0.326 0.000 0.988 372 V HN 1.017 nan 8.190 nan 0.000 0.432 373 E N 3.620 123.631 120.200 -0.316 0.000 2.165 373 E HA 0.553 4.903 4.350 0.001 0.000 0.266 373 E C -1.832 174.559 176.600 -0.349 0.000 0.889 373 E CA -0.552 55.746 56.400 -0.170 0.000 0.756 373 E CB 1.262 31.008 29.700 0.077 0.000 1.131 373 E HN 0.522 nan 8.360 nan 0.000 0.411 374 F N 4.266 124.188 119.950 -0.045 0.000 2.436 374 F HA 0.416 4.943 4.527 0.001 0.000 0.340 374 F C -0.291 175.474 175.800 -0.060 0.000 1.113 374 F CA -0.709 57.261 58.000 -0.048 0.000 1.022 374 F CB 1.078 40.056 39.000 -0.037 0.000 1.128 374 F HN 0.307 nan 8.300 nan 0.000 0.466 375 L N 4.259 125.519 121.223 0.063 0.000 2.349 375 L HA 0.559 4.899 4.340 0.001 0.000 0.278 375 L C -0.805 176.011 176.870 -0.091 0.000 0.996 375 L CA -0.821 54.010 54.840 -0.015 0.000 0.825 375 L CB 1.761 43.784 42.059 -0.060 0.000 1.243 375 L HN 0.275 nan 8.230 nan 0.000 0.412 376 V N 5.035 124.909 119.914 -0.066 0.000 2.406 376 V HA 0.395 4.516 4.120 0.001 0.000 0.272 376 V C 0.080 176.078 176.094 -0.161 0.000 1.043 376 V CA -0.186 62.049 62.300 -0.108 0.000 0.915 376 V CB 1.278 33.108 31.823 0.011 0.000 0.988 376 V HN 0.480 nan 8.190 nan 0.000 0.466 377 L N 3.871 124.886 121.223 -0.346 0.000 2.341 377 L HA 0.607 4.948 4.340 0.001 0.000 0.267 377 L C -0.436 176.327 176.870 -0.178 0.000 1.009 377 L CA -0.510 54.116 54.840 -0.358 0.000 0.819 377 L CB 2.119 43.762 42.059 -0.694 0.000 1.323 377 L HN 0.487 nan 8.230 nan 0.000 0.425 378 D N 0.832 121.229 120.400 -0.004 0.000 2.329 378 D HA 0.186 4.826 4.640 0.001 0.000 0.232 378 D C -0.586 175.835 176.300 0.202 0.000 1.088 378 D CA -0.020 54.047 54.000 0.111 0.000 0.835 378 D CB 1.614 42.463 40.800 0.081 0.000 1.078 378 D HN 0.291 nan 8.370 nan 0.000 0.495 379 S N 3.177 119.059 115.700 0.303 0.000 2.505 379 S HA 0.302 4.773 4.470 0.001 0.000 0.276 379 S C -0.390 174.299 174.600 0.149 0.000 1.274 379 S CA -0.344 58.023 58.200 0.279 0.000 1.053 379 S CB 0.418 63.755 63.200 0.229 0.000 0.919 379 S HN 0.484 nan 8.310 nan 0.000 0.490 380 E N 3.747 124.014 120.200 0.113 0.000 2.287 380 E HA 0.294 4.645 4.350 0.001 0.000 0.274 380 E C -1.013 175.620 176.600 0.055 0.000 0.896 380 E CA -0.520 55.925 56.400 0.074 0.000 0.788 380 E CB 0.822 30.563 29.700 0.068 0.000 1.244 380 E HN 0.598 nan 8.360 nan 0.000 0.408 381 R N 2.543 123.067 120.500 0.041 0.000 2.522 381 R HA 0.415 4.756 4.340 0.001 0.000 0.284 381 R C 0.797 177.113 176.300 0.027 0.000 1.032 381 R CA 1.233 57.350 56.100 0.028 0.000 1.049 381 R CB 0.441 30.754 30.300 0.022 0.000 0.956 381 R HN 0.894 nan 8.270 nan 0.000 0.422 382 G N 1.231 110.045 108.800 0.023 0.000 2.141 382 G HA2 -0.283 3.678 3.960 0.001 0.000 0.242 382 G HA3 -0.283 3.678 3.960 0.001 0.000 0.242 382 G C -0.222 174.692 174.900 0.023 0.000 0.982 382 G CA 0.173 45.285 45.100 0.021 0.000 0.662 382 G HN 0.790 nan 8.290 nan 0.000 0.527 383 S N -1.750 113.968 115.700 0.029 0.000 2.615 383 S HA 0.699 5.170 4.470 0.001 0.000 0.269 383 S C -0.343 174.280 174.600 0.039 0.000 1.161 383 S CA -0.577 57.641 58.200 0.031 0.000 0.817 383 S CB 1.700 64.918 63.200 0.031 0.000 1.131 383 S HN 0.741 nan 8.310 nan 0.000 0.467 384 R N 1.055 121.577 120.500 0.036 0.000 2.484 384 R HA 0.095 4.435 4.340 0.001 0.000 0.293 384 R C -0.698 175.637 176.300 0.057 0.000 1.023 384 R CA -0.151 55.975 56.100 0.044 0.000 1.037 384 R CB -0.090 30.230 30.300 0.034 0.000 0.951 384 R HN 0.630 nan 8.270 nan 0.000 0.418 385 N N 3.172 121.922 118.700 0.084 0.000 2.454 385 N HA -0.078 4.662 4.740 0.001 0.000 0.260 385 N C -0.182 175.364 175.510 0.060 0.000 1.218 385 N CA 0.346 53.459 53.050 0.105 0.000 0.904 385 N CB 0.732 39.343 38.487 0.206 0.000 1.065 385 N HN 0.566 nan 8.380 nan 0.000 0.462 386 E N 1.450 121.678 120.200 0.047 0.000 2.313 386 E HA 0.161 4.512 4.350 0.001 0.000 0.276 386 E C -0.795 175.804 176.600 -0.001 0.000 1.031 386 E CA -0.699 55.715 56.400 0.024 0.000 0.857 386 E CB 0.771 30.489 29.700 0.029 0.000 1.040 386 E HN 0.163 nan 8.360 nan 0.000 0.408 387 V N 7.018 126.927 119.914 -0.009 0.000 2.439 387 V HA 0.008 4.129 4.120 0.001 0.000 0.271 387 V C 1.246 177.336 176.094 -0.007 0.000 1.040 387 V CA 0.305 62.589 62.300 -0.026 0.000 1.002 387 V CB 0.530 32.342 31.823 -0.019 0.000 1.000 387 V HN 0.785 nan 8.190 nan 0.000 0.477 388 I N 3.520 124.085 120.570 -0.008 0.000 2.480 388 I HA 0.239 4.409 4.170 0.001 0.000 0.251 388 I C 1.213 177.346 176.117 0.027 0.000 1.124 388 I CA 1.094 62.405 61.300 0.019 0.000 1.444 388 I CB 0.094 38.115 38.000 0.035 0.000 1.098 388 I HN 0.751 nan 8.210 nan 0.000 0.428 389 G N 0.319 109.131 108.800 0.021 0.000 2.601 389 G HA2 0.580 4.541 3.960 0.001 0.000 0.291 389 G HA3 0.580 4.541 3.960 0.001 0.000 0.291 389 G C -1.636 173.284 174.900 0.034 0.000 1.456 389 G CA -0.625 44.496 45.100 0.035 0.000 0.804 389 G HN -0.020 nan 8.290 nan 0.000 0.499 390 R N -0.381 120.145 120.500 0.043 0.000 2.673 390 R HA 0.754 5.095 4.340 0.001 0.000 0.281 390 R C -2.133 174.204 176.300 0.061 0.000 0.991 390 R CA -0.810 55.318 56.100 0.047 0.000 0.896 390 R CB 2.115 32.427 30.300 0.021 0.000 1.201 390 R HN 0.667 nan 8.270 nan 0.000 0.457 391 L N 3.860 125.141 121.223 0.096 0.000 2.470 391 L HA 0.518 4.859 4.340 0.001 0.000 0.268 391 L C -1.871 175.074 176.870 0.124 0.000 0.964 391 L CA -0.513 54.380 54.840 0.087 0.000 0.839 391 L CB 2.375 44.457 42.059 0.038 0.000 1.276 391 L HN 0.400 nan 8.230 nan 0.000 0.403 392 V N 5.974 125.899 119.914 0.018 0.000 2.448 392 V HA 0.544 4.665 4.120 0.001 0.000 0.295 392 V C -0.289 175.743 176.094 -0.105 0.000 1.025 392 V CA -0.539 61.731 62.300 -0.050 0.000 0.859 392 V CB 1.653 33.405 31.823 -0.118 0.000 0.988 392 V HN 0.613 nan 8.190 nan 0.000 0.431 393 L N 4.484 125.609 121.223 -0.164 0.000 2.341 393 L HA 0.995 5.336 4.340 0.001 0.000 0.278 393 L C 0.505 176.891 176.870 -0.806 0.000 1.005 393 L CA -0.153 54.524 54.840 -0.272 0.000 0.818 393 L CB 1.759 43.803 42.059 -0.025 0.000 1.259 393 L HN 0.872 nan 8.230 nan 0.000 0.418 394 G N 0.819 109.076 108.800 -0.905 0.000 2.342 394 G HA2 0.391 4.352 3.960 0.001 0.000 0.297 394 G HA3 0.391 4.352 3.960 0.001 0.000 0.297 394 G C -0.095 174.423 174.900 -0.636 0.000 1.313 394 G CA 0.047 44.359 45.100 -1.314 0.000 0.830 394 G HN 0.552 nan 8.290 nan 0.000 0.506 395 A N -1.035 121.574 122.820 -0.352 0.000 2.119 395 A HA 0.357 4.678 4.320 0.001 0.000 0.217 395 A C 1.774 179.348 177.584 -0.017 0.000 1.153 395 A CA 2.503 54.542 52.037 0.003 0.000 0.692 395 A CB -0.389 18.672 19.000 0.102 0.000 0.799 395 A HN 1.815 nan 8.150 nan 0.000 0.458 396 T N -3.417 111.085 114.554 -0.087 0.000 3.380 396 T HA 0.650 5.000 4.350 0.001 0.000 0.289 396 T C 0.251 174.903 174.700 -0.081 0.000 1.012 396 T CA 0.235 62.300 62.100 -0.059 0.000 0.944 396 T CB -0.147 68.687 68.868 -0.057 0.000 1.172 396 T HN 0.514 nan 8.240 nan 0.000 0.502 397 A N 0.963 123.722 122.820 -0.102 0.000 2.332 397 A HA 0.468 4.789 4.320 0.001 0.000 0.258 397 A C 1.392 178.961 177.584 -0.025 0.000 1.087 397 A CA -0.390 51.593 52.037 -0.089 0.000 0.802 397 A CB 0.257 19.183 19.000 -0.123 0.000 1.042 397 A HN 0.498 nan 8.150 nan 0.000 0.489 398 E N 0.389 120.580 120.200 -0.015 0.000 2.095 398 E HA -0.256 4.094 4.350 0.001 0.000 0.212 398 E C 1.405 178.026 176.600 0.036 0.000 1.044 398 E CA 2.427 58.833 56.400 0.010 0.000 0.857 398 E CB -0.027 29.681 29.700 0.014 0.000 0.764 398 E HN 0.916 nan 8.360 nan 0.000 0.462 399 G N -1.860 106.978 108.800 0.063 0.000 4.213 399 G HA2 -0.092 3.868 3.960 0.001 0.000 0.206 399 G HA3 -0.092 3.868 3.960 0.001 0.000 0.206 399 G C 1.126 176.107 174.900 0.134 0.000 1.421 399 G CA 0.397 45.548 45.100 0.085 0.000 0.997 399 G HN 0.209 nan 8.290 nan 0.000 0.456 400 S N 0.612 116.410 115.700 0.163 0.000 2.404 400 S HA -0.104 4.366 4.470 0.001 0.000 0.230 400 S C 2.388 177.216 174.600 0.380 0.000 1.046 400 S CA 2.936 61.310 58.200 0.290 0.000 1.135 400 S CB -0.943 62.474 63.200 0.361 0.000 1.056 400 S HN 0.774 nan 8.310 nan 0.000 0.426 401 G N 0.172 109.108 108.800 0.227 0.000 2.484 401 G HA2 0.037 3.998 3.960 0.001 0.000 0.215 401 G HA3 0.037 3.998 3.960 0.001 0.000 0.215 401 G C 1.494 176.531 174.900 0.229 0.000 1.219 401 G CA 1.149 46.334 45.100 0.142 0.000 0.791 401 G HN 0.778 nan 8.290 nan 0.000 0.550 402 G N 0.873 109.754 108.800 0.136 0.000 3.376 402 G HA2 -0.319 3.641 3.960 0.001 0.000 0.310 402 G HA3 -0.319 3.641 3.960 0.001 0.000 0.310 402 G C 1.790 176.851 174.900 0.267 0.000 1.137 402 G CA 1.942 47.146 45.100 0.174 0.000 1.061 402 G HN 1.066 nan 8.290 nan 0.000 1.152 403 G N -1.368 107.581 108.800 0.249 0.000 2.408 403 G HA2 -0.077 3.883 3.960 0.001 0.000 0.215 403 G HA3 -0.077 3.883 3.960 0.001 0.000 0.215 403 G C 1.480 176.569 174.900 0.314 0.000 1.156 403 G CA 1.333 46.575 45.100 0.237 0.000 0.793 403 G HN 0.768 nan 8.290 nan 0.000 0.535 404 H N -1.613 117.615 119.070 0.262 0.000 2.321 404 H HA -0.124 4.433 4.556 0.001 0.000 0.300 404 H C 2.207 177.714 175.328 0.299 0.000 1.087 404 H CA 1.088 57.304 56.048 0.281 0.000 1.319 404 H CB -0.116 29.895 29.762 0.416 0.000 1.379 404 H HN 0.449 nan 8.280 nan 0.000 0.501 405 W N 2.283 123.697 121.300 0.190 0.000 2.355 405 W HA -0.211 4.449 4.660 0.001 0.000 0.309 405 W C 2.505 179.080 176.519 0.094 0.000 1.206 405 W CA 1.629 59.017 57.345 0.070 0.000 1.284 405 W CB -0.120 29.357 29.460 0.028 0.000 1.145 405 W HN 0.240 nan 8.180 nan 0.000 0.502 406 K N 0.797 121.366 120.400 0.281 0.000 2.063 406 K HA -0.279 4.041 4.320 0.001 0.000 0.208 406 K C 1.981 178.659 176.600 0.130 0.000 1.048 406 K CA 2.136 58.519 56.287 0.160 0.000 0.928 406 K CB -0.586 32.023 32.500 0.181 0.000 0.713 406 K HN 0.079 nan 8.250 nan 0.000 0.442 407 E N 0.028 120.354 120.200 0.210 0.000 2.106 407 E HA -0.159 4.191 4.350 0.001 0.000 0.192 407 E C 1.944 178.718 176.600 0.289 0.000 0.984 407 E CA 0.863 57.446 56.400 0.305 0.000 0.806 407 E CB 0.097 29.953 29.700 0.260 0.000 0.750 407 E HN 0.297 nan 8.360 nan 0.000 0.458 408 I N 0.862 121.506 120.570 0.124 0.000 2.179 408 I HA -0.300 3.870 4.170 0.001 0.000 0.242 408 I C 2.403 178.497 176.117 -0.039 0.000 1.088 408 I CA 0.935 62.232 61.300 -0.004 0.000 1.357 408 I CB -1.173 36.679 38.000 -0.246 0.000 1.051 408 I HN 0.351 nan 8.210 nan 0.000 0.409 409 C N 0.586 119.784 119.300 -0.170 0.000 2.440 409 C HA -0.134 4.326 4.460 0.001 0.000 0.278 409 C C 2.344 177.323 174.990 -0.019 0.000 1.295 409 C CA 0.421 59.374 59.018 -0.109 0.000 1.738 409 C CB -0.987 26.650 27.740 -0.172 0.000 1.987 409 C HN 0.488 nan 8.230 nan 0.000 0.492 410 D N -0.236 120.156 120.400 -0.014 0.000 2.224 410 D HA 0.011 4.651 4.640 0.001 0.000 0.205 410 D C 0.250 176.293 176.300 -0.429 0.000 0.965 410 D CA 1.024 54.904 54.000 -0.200 0.000 0.852 410 D CB -0.090 40.591 40.800 -0.197 0.000 0.947 410 D HN 0.451 nan 8.370 nan 0.000 0.494 411 F N 1.142 121.105 119.950 0.023 0.000 2.523 411 F HA 0.287 4.814 4.527 0.001 0.000 0.322 411 F C -2.165 173.648 175.800 0.022 0.000 1.361 411 F CA -2.272 55.740 58.000 0.020 0.000 1.151 411 F CB 1.128 40.142 39.000 0.023 0.000 1.391 411 F HN -0.274 nan 8.300 nan 0.000 0.566 412 P HA 0.105 nan 4.420 nan 0.000 0.266 412 P C 0.096 177.415 177.300 0.030 0.000 1.195 412 P CA 0.286 63.419 63.100 0.054 0.000 0.768 412 P CB 0.719 32.386 31.700 -0.055 0.000 0.838 413 R N -1.937 118.563 120.500 -0.001 0.000 3.840 413 R HA -0.128 4.213 4.340 0.001 0.000 0.464 413 R C 0.192 176.516 176.300 0.040 0.000 0.986 413 R CA 0.806 56.905 56.100 -0.001 0.000 1.305 413 R CB -1.340 28.947 30.300 -0.022 0.000 1.950 413 R HN 0.491 nan 8.270 nan 0.000 0.526 414 R N 1.704 122.251 120.500 0.080 0.000 2.428 414 R HA 0.274 4.614 4.340 0.001 0.000 0.294 414 R C 0.202 176.543 176.300 0.068 0.000 1.000 414 R CA -0.486 55.656 56.100 0.070 0.000 0.960 414 R CB 0.710 31.059 30.300 0.081 0.000 1.076 414 R HN 0.100 nan 8.270 nan 0.000 0.475 415 Q N 2.624 122.452 119.800 0.046 0.000 2.294 415 Q HA 0.301 4.641 4.340 0.001 0.000 0.257 415 Q C -0.349 175.683 176.000 0.052 0.000 0.955 415 Q CA -0.190 55.647 55.803 0.057 0.000 0.936 415 Q CB 1.281 30.043 28.738 0.039 0.000 1.188 415 Q HN 0.303 nan 8.270 nan 0.000 0.420 416 I N 2.404 123.041 120.570 0.112 0.000 2.382 416 I HA 0.403 4.573 4.170 0.001 0.000 0.286 416 I C -0.046 176.173 176.117 0.169 0.000 1.002 416 I CA -0.736 60.633 61.300 0.114 0.000 1.135 416 I CB 1.009 39.130 38.000 0.202 0.000 1.288 416 I HN 0.438 nan 8.210 nan 0.000 0.448 417 A N 6.841 129.662 122.820 0.002 0.000 2.312 417 A HA 0.812 5.132 4.320 0.001 0.000 0.326 417 A C -0.210 177.243 177.584 -0.219 0.000 1.172 417 A CA -0.541 51.466 52.037 -0.050 0.000 0.821 417 A CB 1.356 20.304 19.000 -0.088 0.000 1.166 417 A HN 0.725 nan 8.150 nan 0.000 0.493 418 K N 1.563 121.807 120.400 -0.261 0.000 2.557 418 K HA 0.307 4.627 4.320 0.001 0.000 0.261 418 K C -2.008 174.399 176.600 -0.323 0.000 0.932 418 K CA -0.481 55.578 56.287 -0.380 0.000 0.829 418 K CB 1.214 33.268 32.500 -0.743 0.000 1.358 418 K HN 0.747 nan 8.250 nan 0.000 0.430 419 W N 4.180 125.336 121.300 -0.240 0.000 2.304 419 W HA 0.221 4.881 4.660 0.001 0.000 0.313 419 W C 0.358 176.710 176.519 -0.278 0.000 1.323 419 W CA -0.065 57.189 57.345 -0.153 0.000 1.223 419 W CB 0.640 30.054 29.460 -0.077 0.000 1.237 419 W HN 0.303 nan 8.180 nan 0.000 0.535 420 H N 3.981 123.221 119.070 0.283 0.000 2.572 420 H HA 0.320 4.877 4.556 0.001 0.000 0.359 420 H C 0.200 175.637 175.328 0.180 0.000 1.134 420 H CA -1.177 54.981 56.048 0.182 0.000 1.187 420 H CB 1.591 31.419 29.762 0.109 0.000 1.597 420 H HN 0.038 nan 8.280 nan 0.000 0.524 421 M N 2.875 122.625 119.600 0.249 0.000 2.239 421 M HA 0.103 4.584 4.480 0.001 0.000 0.348 421 M C 0.279 176.671 176.300 0.153 0.000 1.239 421 M CA 0.030 55.431 55.300 0.168 0.000 1.114 421 M CB -0.050 32.614 32.600 0.107 0.000 1.641 421 M HN 0.347 nan 8.290 nan 0.000 0.453 422 L N 2.448 123.749 121.223 0.131 0.000 2.395 422 L HA 0.262 4.603 4.340 0.001 0.000 0.269 422 L C -0.103 176.809 176.870 0.070 0.000 1.133 422 L CA -0.454 54.445 54.840 0.099 0.000 0.812 422 L CB 0.974 43.093 42.059 0.100 0.000 1.125 422 L HN 0.748 nan 8.230 nan 0.000 0.452 423 C N 0.130 119.462 119.300 0.053 0.000 2.407 423 C HA 0.315 4.776 4.460 0.001 0.000 0.366 423 C C -0.049 174.958 174.990 0.028 0.000 1.213 423 C CA -1.043 57.996 59.018 0.036 0.000 2.011 423 C CB 1.138 28.892 27.740 0.024 0.000 2.306 423 C HN 0.649 nan 8.230 nan 0.000 0.527 424 D N 0.542 120.953 120.400 0.019 0.000 2.455 424 D HA 0.459 5.099 4.640 0.001 0.000 0.241 424 D C 0.364 176.667 176.300 0.006 0.000 1.138 424 D CA 1.109 55.116 54.000 0.013 0.000 0.877 424 D CB 0.589 41.394 40.800 0.009 0.000 1.187 424 D HN 0.856 nan 8.370 nan 0.000 0.451 425 G N 0.000 108.802 108.800 0.004 0.000 5.446 425 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 425 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 425 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 425 G HN 0.000 nan 8.290 nan 0.000 0.925