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 2zfd_1_B DATA FIRST_RESID 308 DATA SEQUENCE RRMNAFDIIS GSPGFNLSGL FGDARKYDRV ERFVSAWTAE RVVERLEEIV DATA SEQUENCE SAENLTVAKK ETWGMKIEGQ KGNFAMVVEI NQLTDELVMI EVRKRQRAAX DATA SEQUENCE XXRDLWTDTL RPFFVELVH 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 308 R HA 0.000 nan 4.340 nan 0.000 0.208 308 R C 0.000 176.320 176.300 0.033 0.000 0.893 308 R CA 0.000 56.119 56.100 0.032 0.000 0.921 308 R CB 0.000 30.321 30.300 0.036 0.000 0.687 309 R N 3.086 123.604 120.500 0.031 0.000 2.621 309 R HA 0.569 4.910 4.340 0.002 0.000 0.292 309 R C 0.455 176.773 176.300 0.030 0.000 0.969 309 R CA -0.988 55.129 56.100 0.029 0.000 0.887 309 R CB 1.771 32.086 30.300 0.024 0.000 1.180 309 R HN 0.931 nan 8.270 nan 0.000 0.450 310 M N 1.073 120.690 119.600 0.028 0.000 2.198 310 M HA 0.252 4.734 4.480 0.002 0.000 0.315 310 M C -0.103 176.210 176.300 0.022 0.000 1.134 310 M CA -0.024 55.293 55.300 0.028 0.000 1.171 310 M CB 0.240 32.854 32.600 0.023 0.000 1.413 310 M HN 0.530 nan 8.290 nan 0.000 0.467 311 N N 0.969 119.689 118.700 0.033 0.000 2.619 311 N HA 0.614 5.355 4.740 0.002 0.000 0.294 311 N C 0.347 175.844 175.510 -0.021 0.000 1.279 311 N CA -0.306 52.761 53.050 0.028 0.000 0.867 311 N CB 0.765 39.304 38.487 0.087 0.000 1.329 311 N HN 0.727 nan 8.380 nan 0.000 0.557 312 A N -0.462 122.294 122.820 -0.106 0.000 1.940 312 A HA -0.069 4.253 4.320 0.002 0.000 0.219 312 A C 1.475 178.877 177.584 -0.304 0.000 1.176 312 A CA 1.224 53.100 52.037 -0.268 0.000 0.631 312 A CB -1.221 17.510 19.000 -0.448 0.000 0.814 312 A HN 0.601 nan 8.150 nan 0.000 0.446 313 F N 0.448 120.386 119.950 -0.020 0.000 2.407 313 F HA -0.066 4.462 4.527 0.003 0.000 0.299 313 F C 2.048 177.833 175.800 -0.024 0.000 1.097 313 F CA 0.967 58.957 58.000 -0.017 0.000 1.422 313 F CB -0.232 38.767 39.000 -0.001 0.000 1.067 313 F HN 0.239 nan 8.300 nan 0.000 0.539 314 D N 0.616 121.082 120.400 0.111 0.000 2.117 314 D HA -0.160 4.481 4.640 0.002 0.000 0.197 314 D C 2.436 178.730 176.300 -0.010 0.000 0.987 314 D CA 1.434 55.462 54.000 0.047 0.000 0.829 314 D CB -0.246 40.572 40.800 0.029 0.000 0.961 314 D HN 0.275 nan 8.370 nan 0.000 0.460 315 I N 0.946 121.482 120.570 -0.055 0.000 2.179 315 I HA -0.247 3.924 4.170 0.002 0.000 0.242 315 I C 2.520 178.540 176.117 -0.162 0.000 1.088 315 I CA 0.892 62.125 61.300 -0.111 0.000 1.357 315 I CB -0.206 37.711 38.000 -0.139 0.000 1.051 315 I HN -0.053 nan 8.210 nan 0.000 0.409 316 I N 0.571 121.044 120.570 -0.161 0.000 2.163 316 I HA -0.265 3.907 4.170 0.002 0.000 0.240 316 I C 2.756 178.805 176.117 -0.113 0.000 1.081 316 I CA 1.793 62.951 61.300 -0.236 0.000 1.353 316 I CB -0.398 37.538 38.000 -0.107 0.000 1.054 316 I HN 0.284 nan 8.210 nan 0.000 0.407 317 S N 0.432 116.165 115.700 0.054 0.000 2.453 317 S HA -0.027 4.444 4.470 0.002 0.000 0.231 317 S C 1.869 176.514 174.600 0.075 0.000 1.005 317 S CA 0.841 59.114 58.200 0.120 0.000 0.949 317 S CB -0.610 62.666 63.200 0.127 0.000 0.774 317 S HN 0.471 nan 8.310 nan 0.000 0.510 318 G N 0.643 109.451 108.800 0.012 0.000 3.088 318 G HA2 0.252 4.213 3.960 0.002 0.000 0.217 318 G HA3 0.252 4.213 3.960 0.002 0.000 0.217 318 G C 0.239 175.122 174.900 -0.028 0.000 1.159 318 G CA -0.166 44.932 45.100 -0.004 0.000 0.760 318 G HN 0.486 nan 8.290 nan 0.000 0.550 319 S N 1.209 116.871 115.700 -0.063 0.000 2.572 319 S HA 0.236 4.707 4.470 0.002 0.000 0.279 319 S C -0.393 174.219 174.600 0.020 0.000 1.341 319 S CA -1.044 57.097 58.200 -0.098 0.000 1.043 319 S CB 1.434 64.445 63.200 -0.315 0.000 0.887 319 S HN 0.078 nan 8.310 nan 0.000 0.516 320 P HA -0.009 nan 4.420 nan 0.000 0.219 320 P C 0.989 178.343 177.300 0.091 0.000 1.146 320 P CA 1.124 64.245 63.100 0.034 0.000 0.808 320 P CB -0.193 31.509 31.700 0.002 0.000 0.779 321 G N -2.147 106.752 108.800 0.164 0.000 3.189 321 G HA2 0.036 3.997 3.960 0.002 0.000 0.225 321 G HA3 0.036 3.997 3.960 0.002 0.000 0.225 321 G C 0.143 175.212 174.900 0.282 0.000 1.159 321 G CA -0.122 45.100 45.100 0.203 0.000 0.763 321 G HN 0.086 nan 8.290 nan 0.000 0.549 322 F N 2.036 121.987 119.950 0.003 0.000 2.975 322 F HA 0.332 4.860 4.527 0.002 0.000 0.311 322 F C 0.480 176.289 175.800 0.016 0.000 1.239 322 F CA -1.574 56.432 58.000 0.010 0.000 1.282 322 F CB -0.351 38.656 39.000 0.012 0.000 1.071 322 F HN 0.294 nan 8.300 nan 0.000 0.516 323 N N -1.955 116.807 118.700 0.102 0.000 3.020 323 N HA 0.345 5.086 4.740 0.002 0.000 0.248 323 N C -0.756 174.783 175.510 0.049 0.000 1.480 323 N CA -0.807 52.286 53.050 0.071 0.000 0.874 323 N CB 0.915 39.451 38.487 0.081 0.000 1.433 323 N HN -0.027 nan 8.380 nan 0.000 0.530 324 L N 0.606 121.870 121.223 0.068 0.000 2.700 324 L HA 0.218 4.559 4.340 0.002 0.000 0.234 324 L C 1.523 178.490 176.870 0.162 0.000 1.156 324 L CA 0.097 54.985 54.840 0.081 0.000 0.946 324 L CB -0.279 41.834 42.059 0.090 0.000 1.216 324 L HN 0.802 nan 8.230 nan 0.000 0.493 325 S N -0.480 115.316 115.700 0.160 0.000 2.419 325 S HA -0.140 4.331 4.470 0.002 0.000 0.233 325 S C 2.065 176.794 174.600 0.214 0.000 1.016 325 S CA 1.061 59.400 58.200 0.231 0.000 0.974 325 S CB -0.602 62.673 63.200 0.126 0.000 0.786 325 S HN 0.463 nan 8.310 nan 0.000 0.492 326 G N 1.711 110.566 108.800 0.091 0.000 2.462 326 G HA2 -0.092 3.869 3.960 0.002 0.000 0.220 326 G HA3 -0.092 3.869 3.960 0.002 0.000 0.220 326 G C 1.208 176.078 174.900 -0.049 0.000 1.121 326 G CA 0.919 46.036 45.100 0.028 0.000 0.758 326 G HN 0.486 nan 8.290 nan 0.000 0.559 327 L N -0.410 120.719 121.223 -0.158 0.000 2.187 327 L HA 0.036 4.377 4.340 0.002 0.000 0.213 327 L C 1.853 178.342 176.870 -0.635 0.000 1.100 327 L CA 1.196 55.745 54.840 -0.484 0.000 0.765 327 L CB -0.607 40.958 42.059 -0.824 0.000 0.904 327 L HN 0.279 nan 8.230 nan 0.000 0.437 328 F N -1.412 118.529 119.950 -0.016 0.000 2.664 328 F HA 0.428 4.956 4.527 0.002 0.000 0.303 328 F C 1.879 177.667 175.800 -0.020 0.000 1.092 328 F CA 0.200 58.190 58.000 -0.018 0.000 1.305 328 F CB -0.745 38.243 39.000 -0.020 0.000 1.054 328 F HN 0.110 nan 8.300 nan 0.000 0.565 329 G N 1.249 110.094 108.800 0.075 0.000 2.660 329 G HA2 -0.517 3.444 3.960 0.002 0.000 0.321 329 G HA3 -0.517 3.444 3.960 0.002 0.000 0.321 329 G C 1.028 175.956 174.900 0.046 0.000 1.246 329 G CA 1.094 46.217 45.100 0.038 0.000 1.000 329 G HN 0.331 nan 8.290 nan 0.000 0.550 330 D N 1.381 121.798 120.400 0.028 0.000 2.310 330 D HA 0.264 4.905 4.640 0.002 0.000 0.212 330 D C 2.624 178.927 176.300 0.004 0.000 0.965 330 D CA 1.844 55.849 54.000 0.009 0.000 0.879 330 D CB -0.720 40.081 40.800 0.002 0.000 0.921 330 D HN 0.804 nan 8.370 nan 0.000 0.510 331 A N 0.168 123.008 122.820 0.034 0.000 2.070 331 A HA -0.088 4.233 4.320 0.002 0.000 0.220 331 A C 1.229 178.800 177.584 -0.021 0.000 1.159 331 A CA 0.381 52.427 52.037 0.014 0.000 0.656 331 A CB -0.331 18.703 19.000 0.056 0.000 0.800 331 A HN 0.159 nan 8.150 nan 0.000 0.453 332 R N -0.349 120.151 120.500 -0.001 0.000 2.489 332 R HA 0.124 4.466 4.340 0.002 0.000 0.287 332 R C 0.961 177.204 176.300 -0.094 0.000 1.053 332 R CA 0.098 56.183 56.100 -0.026 0.000 1.036 332 R CB 0.543 30.852 30.300 0.015 0.000 0.966 332 R HN 0.250 nan 8.270 nan 0.000 0.432 333 K N 2.632 122.933 120.400 -0.166 0.000 2.031 333 K HA -0.046 4.275 4.320 0.002 0.000 0.205 333 K C -0.282 176.031 176.600 -0.478 0.000 1.049 333 K CA 1.487 57.552 56.287 -0.369 0.000 0.939 333 K CB 0.158 32.341 32.500 -0.528 0.000 0.717 333 K HN 0.432 nan 8.250 nan 0.000 0.438 334 Y N 1.194 121.443 120.300 -0.086 0.000 2.487 334 Y HA 0.271 4.823 4.550 0.002 0.000 0.337 334 Y C 0.088 175.932 175.900 -0.094 0.000 1.076 334 Y CA -1.609 56.423 58.100 -0.113 0.000 1.115 334 Y CB 0.951 39.338 38.460 -0.122 0.000 1.235 334 Y HN -0.037 nan 8.280 nan 0.000 0.468 335 D N 1.041 121.480 120.400 0.065 0.000 2.362 335 D HA 0.072 4.713 4.640 0.002 0.000 0.238 335 D C 0.051 176.364 176.300 0.021 0.000 1.212 335 D CA -0.024 53.983 54.000 0.010 0.000 0.902 335 D CB 0.493 41.266 40.800 -0.045 0.000 1.180 335 D HN 0.361 nan 8.370 nan 0.000 0.445 336 R N 0.058 120.567 120.500 0.015 0.000 2.640 336 R HA 0.084 4.425 4.340 0.002 0.000 0.270 336 R C 0.029 176.323 176.300 -0.011 0.000 1.024 336 R CA -0.379 55.728 56.100 0.011 0.000 1.085 336 R CB 0.364 30.674 30.300 0.017 0.000 0.963 336 R HN 0.211 nan 8.270 nan 0.000 0.426 337 V N 3.170 123.069 119.914 -0.026 0.000 2.694 337 V HA -0.084 4.037 4.120 0.002 0.000 0.306 337 V C 0.106 176.159 176.094 -0.068 0.000 1.054 337 V CA 0.803 63.069 62.300 -0.056 0.000 1.161 337 V CB 0.415 32.198 31.823 -0.067 0.000 0.916 337 V HN 0.667 nan 8.190 nan 0.000 0.490 338 E N 6.850 127.010 120.200 -0.066 0.000 2.133 338 E HA 0.452 4.803 4.350 0.002 0.000 0.274 338 E C -0.686 175.703 176.600 -0.351 0.000 0.930 338 E CA -0.558 55.743 56.400 -0.164 0.000 0.770 338 E CB 1.611 31.353 29.700 0.070 0.000 1.104 338 E HN 0.625 nan 8.360 nan 0.000 0.403 339 R N 2.432 122.601 120.500 -0.551 0.000 2.460 339 R HA 0.510 4.851 4.340 0.002 0.000 0.303 339 R C -0.933 174.875 176.300 -0.820 0.000 0.968 339 R CA -0.531 55.289 56.100 -0.466 0.000 0.889 339 R CB 1.068 31.212 30.300 -0.259 0.000 1.123 339 R HN 0.350 nan 8.270 nan 0.000 0.455 340 F N 1.281 121.186 119.950 -0.076 0.000 2.536 340 F HA 0.320 4.848 4.527 0.001 0.000 0.322 340 F C -0.326 175.442 175.800 -0.054 0.000 1.144 340 F CA -0.992 56.967 58.000 -0.067 0.000 0.924 340 F CB 1.739 40.693 39.000 -0.075 0.000 1.181 340 F HN 0.054 nan 8.300 nan 0.000 0.438 341 V N 2.483 122.445 119.914 0.080 0.000 2.407 341 V HA 0.670 4.791 4.120 0.002 0.000 0.278 341 V C -0.234 175.895 176.094 0.059 0.000 1.037 341 V CA -0.265 62.065 62.300 0.050 0.000 0.900 341 V CB 1.526 33.357 31.823 0.013 0.000 0.983 341 V HN 0.797 nan 8.190 nan 0.000 0.459 342 S N 3.044 118.783 115.700 0.065 0.000 2.564 342 S HA 0.706 5.177 4.470 0.002 0.000 0.274 342 S C 0.520 175.202 174.600 0.137 0.000 1.124 342 S CA 0.164 58.411 58.200 0.078 0.000 0.869 342 S CB 2.078 65.284 63.200 0.010 0.000 1.105 342 S HN 0.937 nan 8.310 nan 0.000 0.472 343 A N 2.387 125.324 122.820 0.196 0.000 2.275 343 A HA 0.291 4.612 4.320 0.002 0.000 0.212 343 A C -0.016 177.722 177.584 0.257 0.000 1.201 343 A CA -0.285 51.862 52.037 0.184 0.000 0.843 343 A CB -0.318 18.761 19.000 0.131 0.000 0.873 343 A HN 0.695 nan 8.150 nan 0.000 0.492 344 W N 1.384 122.690 121.300 0.010 0.000 2.148 344 W HA 0.341 5.001 4.660 0.001 0.000 0.347 344 W C 1.202 177.737 176.519 0.027 0.000 1.288 344 W CA 0.473 57.826 57.345 0.015 0.000 1.252 344 W CB 0.186 29.653 29.460 0.011 0.000 1.156 344 W HN 0.240 nan 8.180 nan 0.000 0.580 345 T N -0.801 113.887 114.554 0.224 0.000 2.882 345 T HA 0.488 4.839 4.350 0.002 0.000 0.287 345 T C 1.057 175.880 174.700 0.206 0.000 1.014 345 T CA -0.186 62.010 62.100 0.159 0.000 1.049 345 T CB 1.368 70.285 68.868 0.082 0.000 1.001 345 T HN 0.533 nan 8.240 nan 0.000 0.525 346 A N 1.299 124.210 122.820 0.153 0.000 1.940 346 A HA -0.074 4.248 4.320 0.002 0.000 0.219 346 A C 2.175 179.845 177.584 0.144 0.000 1.176 346 A CA 1.752 53.878 52.037 0.150 0.000 0.631 346 A CB -1.038 18.028 19.000 0.110 0.000 0.814 346 A HN 0.934 nan 8.150 nan 0.000 0.446 347 E N -0.442 119.823 120.200 0.109 0.000 2.077 347 E HA -0.138 4.213 4.350 0.002 0.000 0.193 347 E C 2.285 178.957 176.600 0.120 0.000 0.989 347 E CA 1.065 57.517 56.400 0.086 0.000 0.800 347 E CB -0.137 29.594 29.700 0.051 0.000 0.746 347 E HN 0.341 nan 8.360 nan 0.000 0.452 348 R N 0.135 120.730 120.500 0.158 0.000 2.090 348 R HA -0.014 4.327 4.340 0.002 0.000 0.228 348 R C 2.283 178.843 176.300 0.434 0.000 1.110 348 R CA 0.681 56.908 56.100 0.212 0.000 0.973 348 R CB -0.672 29.679 30.300 0.085 0.000 0.869 348 R HN 0.161 nan 8.270 nan 0.000 0.440 349 V N 0.617 120.814 119.914 0.471 0.000 2.295 349 V HA -0.206 3.915 4.120 0.002 0.000 0.246 349 V C 2.559 178.831 176.094 0.297 0.000 1.049 349 V CA 1.576 64.131 62.300 0.424 0.000 1.024 349 V CB -0.524 31.473 31.823 0.290 0.000 0.648 349 V HN 0.016 nan 8.190 nan 0.000 0.447 350 V N -0.081 119.953 119.914 0.200 0.000 2.343 350 V HA -0.309 3.812 4.120 0.002 0.000 0.247 350 V C 2.465 178.605 176.094 0.077 0.000 1.051 350 V CA 2.368 64.736 62.300 0.113 0.000 1.036 350 V CB -0.602 31.262 31.823 0.069 0.000 0.654 350 V HN 0.675 nan 8.190 nan 0.000 0.451 351 E N -0.069 120.189 120.200 0.097 0.000 2.058 351 E HA -0.257 4.094 4.350 0.002 0.000 0.194 351 E C 2.507 179.133 176.600 0.043 0.000 0.997 351 E CA 1.239 57.676 56.400 0.062 0.000 0.801 351 E CB -0.012 29.728 29.700 0.067 0.000 0.746 351 E HN 0.355 nan 8.360 nan 0.000 0.450 352 R N 0.213 120.778 120.500 0.109 0.000 2.075 352 R HA -0.073 4.268 4.340 0.002 0.000 0.232 352 R C 2.567 178.704 176.300 -0.271 0.000 1.126 352 R CA 0.705 56.813 56.100 0.013 0.000 0.963 352 R CB -0.721 29.742 30.300 0.271 0.000 0.858 352 R HN 0.335 nan 8.270 nan 0.000 0.435 353 L N 0.786 121.851 121.223 -0.263 0.000 2.042 353 L HA -0.194 4.147 4.340 0.002 0.000 0.210 353 L C 2.277 179.037 176.870 -0.183 0.000 1.076 353 L CA 1.487 56.132 54.840 -0.325 0.000 0.749 353 L CB -0.369 41.619 42.059 -0.118 0.000 0.893 353 L HN 0.241 nan 8.230 nan 0.000 0.432 354 E N -0.191 119.952 120.200 -0.095 0.000 2.110 354 E HA -0.231 4.120 4.350 0.002 0.000 0.193 354 E C 2.060 178.612 176.600 -0.080 0.000 0.988 354 E CA 1.106 57.468 56.400 -0.064 0.000 0.804 354 E CB -0.030 29.651 29.700 -0.033 0.000 0.745 354 E HN 0.538 nan 8.360 nan 0.000 0.458 355 E N 0.621 120.764 120.200 -0.095 0.000 2.077 355 E HA -0.190 4.161 4.350 0.002 0.000 0.193 355 E C 2.138 178.664 176.600 -0.124 0.000 0.989 355 E CA 0.912 57.257 56.400 -0.093 0.000 0.800 355 E CB -0.107 29.544 29.700 -0.081 0.000 0.746 355 E HN 0.286 nan 8.360 nan 0.000 0.452 356 I N 0.624 121.074 120.570 -0.200 0.000 2.226 356 I HA -0.249 3.922 4.170 0.002 0.000 0.245 356 I C 2.366 178.401 176.117 -0.138 0.000 1.100 356 I CA 0.686 61.857 61.300 -0.216 0.000 1.374 356 I CB -0.216 37.561 38.000 -0.371 0.000 1.057 356 I HN -0.010 nan 8.210 nan 0.000 0.413 357 V N 0.026 119.874 119.914 -0.111 0.000 2.332 357 V HA -0.340 3.781 4.120 0.002 0.000 0.248 357 V C 2.613 178.682 176.094 -0.043 0.000 1.055 357 V CA 2.375 64.642 62.300 -0.054 0.000 1.038 357 V CB -0.584 31.221 31.823 -0.030 0.000 0.651 357 V HN 0.478 nan 8.190 nan 0.000 0.450 358 S N -0.612 115.058 115.700 -0.049 0.000 2.387 358 S HA -0.085 4.386 4.470 0.002 0.000 0.226 358 S C 2.015 176.592 174.600 -0.039 0.000 1.026 358 S CA 1.402 59.580 58.200 -0.037 0.000 0.972 358 S CB -0.187 62.991 63.200 -0.036 0.000 0.814 358 S HN 0.613 nan 8.310 nan 0.000 0.477 359 A N 0.621 123.408 122.820 -0.054 0.000 2.021 359 A HA 0.164 4.485 4.320 0.002 0.000 0.216 359 A C 1.627 179.181 177.584 -0.050 0.000 1.163 359 A CA 0.775 52.781 52.037 -0.052 0.000 0.676 359 A CB -0.084 18.877 19.000 -0.064 0.000 0.818 359 A HN 0.492 nan 8.150 nan 0.000 0.453 360 E N -0.415 119.750 120.200 -0.057 0.000 2.558 360 E HA 0.075 4.426 4.350 0.002 0.000 0.205 360 E C -0.409 176.169 176.600 -0.036 0.000 1.006 360 E CA -0.340 56.027 56.400 -0.055 0.000 0.961 360 E CB -0.106 29.545 29.700 -0.081 0.000 1.044 360 E HN 0.467 nan 8.360 nan 0.000 0.465 361 N N 0.946 119.631 118.700 -0.024 0.000 2.756 361 N HA -0.172 4.569 4.740 0.002 0.000 0.248 361 N C -0.915 174.599 175.510 0.008 0.000 1.062 361 N CA 0.396 53.442 53.050 -0.007 0.000 0.696 361 N CB -1.495 36.989 38.487 -0.005 0.000 0.946 361 N HN 0.197 nan 8.380 nan 0.000 0.548 362 L N -1.290 119.940 121.223 0.011 0.000 2.421 362 L HA 0.682 5.023 4.340 0.002 0.000 0.267 362 L C 0.763 177.661 176.870 0.046 0.000 1.036 362 L CA -0.806 54.060 54.840 0.043 0.000 0.829 362 L CB 1.521 43.611 42.059 0.050 0.000 1.437 362 L HN 0.036 nan 8.230 nan 0.000 0.488 363 T N 0.030 114.627 114.554 0.072 0.000 2.916 363 T HA 0.385 4.736 4.350 0.002 0.000 0.298 363 T C -0.750 173.991 174.700 0.068 0.000 1.031 363 T CA -0.390 61.746 62.100 0.060 0.000 0.993 363 T CB 2.185 71.091 68.868 0.065 0.000 1.045 363 T HN 0.167 nan 8.240 nan 0.000 0.454 364 V N 3.337 123.279 119.914 0.047 0.000 2.320 364 V HA 0.387 4.509 4.120 0.002 0.000 0.265 364 V C 1.266 177.386 176.094 0.043 0.000 1.048 364 V CA -0.201 62.124 62.300 0.043 0.000 0.865 364 V CB 0.358 32.192 31.823 0.017 0.000 1.043 364 V HN 1.153 nan 8.190 nan 0.000 0.474 365 A N 5.465 128.323 122.820 0.062 0.000 1.929 365 A HA 0.083 4.404 4.320 0.002 0.000 0.216 365 A C 0.991 178.610 177.584 0.058 0.000 1.176 365 A CA 1.052 53.128 52.037 0.065 0.000 0.628 365 A CB 0.130 19.181 19.000 0.085 0.000 0.816 365 A HN 0.668 nan 8.150 nan 0.000 0.444 366 K N -1.067 119.365 120.400 0.053 0.000 2.498 366 K HA 0.515 4.837 4.320 0.002 0.000 0.254 366 K C -1.213 175.321 176.600 -0.110 0.000 0.933 366 K CA -0.543 55.750 56.287 0.011 0.000 0.806 366 K CB 2.391 34.965 32.500 0.124 0.000 1.301 366 K HN 0.144 nan 8.250 nan 0.000 0.432 367 K N 3.005 123.297 120.400 -0.180 0.000 2.637 367 K HA 0.223 4.544 4.320 0.002 0.000 0.248 367 K C -1.196 175.203 176.600 -0.335 0.000 0.971 367 K CA -0.332 55.801 56.287 -0.256 0.000 0.858 367 K CB 1.150 33.569 32.500 -0.134 0.000 1.170 367 K HN 0.532 nan 8.250 nan 0.000 0.443 368 E N 1.040 120.884 120.200 -0.594 0.000 2.450 368 E HA 0.121 4.472 4.350 0.002 0.000 0.272 368 E C 0.703 176.990 176.600 -0.521 0.000 0.967 368 E CA -0.422 55.614 56.400 -0.605 0.000 0.818 368 E CB 1.458 30.580 29.700 -0.963 0.000 1.401 368 E HN 0.703 nan 8.360 nan 0.000 0.450 369 T N -2.214 112.158 114.554 -0.303 0.000 2.803 369 T HA -0.125 4.226 4.350 0.002 0.000 0.269 369 T C 1.548 176.216 174.700 -0.053 0.000 1.052 369 T CA 1.283 63.312 62.100 -0.118 0.000 1.136 369 T CB -0.327 68.541 68.868 -0.000 0.000 0.864 369 T HN 0.682 nan 8.240 nan 0.000 0.467 370 W N 2.131 123.448 121.300 0.029 0.000 2.678 370 W HA 0.473 5.134 4.660 0.001 0.000 0.256 370 W C 0.794 177.334 176.519 0.036 0.000 1.280 370 W CA -0.084 57.278 57.345 0.028 0.000 1.345 370 W CB -0.714 28.757 29.460 0.018 0.000 1.118 370 W HN 0.602 nan 8.180 nan 0.000 0.629 371 G N 0.978 109.641 108.800 -0.228 0.000 2.334 371 G HA2 0.228 4.190 3.960 0.002 0.000 0.249 371 G HA3 0.228 4.190 3.960 0.002 0.000 0.249 371 G C -1.383 173.189 174.900 -0.547 0.000 1.327 371 G CA -0.861 44.172 45.100 -0.110 0.000 0.979 371 G HN 0.018 nan 8.290 nan 0.000 0.471 372 M N -0.005 119.507 119.600 -0.146 0.000 2.593 372 M HA 0.597 5.078 4.480 0.002 0.000 0.290 372 M C -0.670 175.728 176.300 0.162 0.000 1.244 372 M CA -0.758 54.478 55.300 -0.106 0.000 0.857 372 M CB 2.972 35.576 32.600 0.007 0.000 1.738 372 M HN 0.496 nan 8.290 nan 0.000 0.461 373 K N 2.255 122.747 120.400 0.153 0.000 2.323 373 K HA 0.733 5.054 4.320 0.002 0.000 0.259 373 K C -1.904 174.778 176.600 0.136 0.000 0.947 373 K CA -0.355 56.046 56.287 0.190 0.000 0.819 373 K CB 1.306 33.944 32.500 0.230 0.000 1.109 373 K HN 0.683 nan 8.250 nan 0.000 0.429 374 I N 3.255 123.916 120.570 0.153 0.000 2.509 374 I HA 0.301 4.473 4.170 0.002 0.000 0.293 374 I C -0.491 175.744 176.117 0.197 0.000 1.020 374 I CA -0.675 60.732 61.300 0.177 0.000 1.088 374 I CB 2.140 40.276 38.000 0.228 0.000 1.267 374 I HN 0.628 nan 8.210 nan 0.000 0.430 375 E N 3.095 123.411 120.200 0.193 0.000 2.277 375 E HA 0.797 5.148 4.350 0.002 0.000 0.266 375 E C -0.550 176.205 176.600 0.258 0.000 0.901 375 E CA -0.847 55.675 56.400 0.203 0.000 0.782 375 E CB 2.797 32.570 29.700 0.121 0.000 1.228 375 E HN 0.752 nan 8.360 nan 0.000 0.424 376 G N -0.045 108.940 108.800 0.309 0.000 2.645 376 G HA2 0.287 4.248 3.960 0.002 0.000 0.292 376 G HA3 0.287 4.248 3.960 0.002 0.000 0.292 376 G C -1.176 173.833 174.900 0.182 0.000 1.415 376 G CA -0.727 44.502 45.100 0.215 0.000 0.785 376 G HN 0.557 nan 8.290 nan 0.000 0.483 377 Q N -0.237 119.632 119.800 0.114 0.000 2.463 377 Q HA -0.182 4.159 4.340 0.002 0.000 0.299 377 Q C -0.095 175.954 176.000 0.083 0.000 1.353 377 Q CA 0.927 56.785 55.803 0.091 0.000 0.828 377 Q CB -1.196 27.606 28.738 0.106 0.000 1.157 377 Q HN 0.782 nan 8.270 nan 0.000 0.436 378 K N -1.950 118.491 120.400 0.068 0.000 3.156 378 K HA -0.289 4.032 4.320 0.002 0.000 0.266 378 K C 0.823 177.453 176.600 0.051 0.000 0.966 378 K CA 0.817 57.135 56.287 0.052 0.000 0.719 378 K CB -1.993 30.531 32.500 0.039 0.000 1.333 378 K HN 1.038 nan 8.250 nan 0.000 0.468 379 G N -0.175 108.662 108.800 0.062 0.000 2.194 379 G HA2 -0.366 3.595 3.960 0.002 0.000 0.236 379 G HA3 -0.366 3.595 3.960 0.002 0.000 0.236 379 G C 0.554 175.486 174.900 0.053 0.000 0.987 379 G CA 0.548 45.676 45.100 0.047 0.000 0.635 379 G HN 0.463 nan 8.290 nan 0.000 0.520 380 N N -0.600 118.154 118.700 0.089 0.000 2.300 380 N HA 0.202 4.943 4.740 0.002 0.000 0.179 380 N C 0.485 176.092 175.510 0.163 0.000 1.016 380 N CA 1.079 54.192 53.050 0.106 0.000 0.876 380 N CB -0.045 38.511 38.487 0.115 0.000 0.979 380 N HN 0.545 nan 8.380 nan 0.000 0.432 381 F N 0.035 120.007 119.950 0.038 0.000 2.556 381 F HA 0.714 5.242 4.527 0.002 0.000 0.314 381 F C -1.237 174.605 175.800 0.070 0.000 1.106 381 F CA -0.903 57.127 58.000 0.050 0.000 0.911 381 F CB 1.670 40.715 39.000 0.074 0.000 1.190 381 F HN -0.000 nan 8.300 nan 0.000 0.448 382 A N 7.109 129.417 122.820 -0.853 0.000 2.549 382 A HA 0.853 5.174 4.320 0.002 0.000 0.297 382 A C -1.468 175.676 177.584 -0.735 0.000 1.061 382 A CA -0.714 50.992 52.037 -0.552 0.000 0.690 382 A CB 1.753 20.691 19.000 -0.103 0.000 1.287 382 A HN 0.999 nan 8.150 nan 0.000 0.402 383 M N 0.649 120.043 119.600 -0.343 0.000 2.433 383 M HA 0.779 5.260 4.480 0.002 0.000 0.290 383 M C -1.870 174.380 176.300 -0.084 0.000 1.173 383 M CA -0.779 54.391 55.300 -0.216 0.000 0.905 383 M CB 2.004 34.604 32.600 -0.000 0.000 1.692 383 M HN 0.269 nan 8.290 nan 0.000 0.462 384 V N 3.027 122.805 119.914 -0.228 0.000 2.398 384 V HA 0.576 4.697 4.120 0.002 0.000 0.286 384 V C -0.490 175.602 176.094 -0.003 0.000 1.026 384 V CA -0.649 61.596 62.300 -0.092 0.000 0.868 384 V CB 1.612 33.258 31.823 -0.295 0.000 0.982 384 V HN 0.736 nan 8.190 nan 0.000 0.443 385 V N 4.937 124.960 119.914 0.182 0.000 2.350 385 V HA 0.445 4.566 4.120 0.002 0.000 0.285 385 V C -0.126 176.139 176.094 0.284 0.000 1.014 385 V CA -0.586 61.828 62.300 0.189 0.000 0.831 385 V CB 1.429 33.414 31.823 0.270 0.000 1.000 385 V HN 0.917 nan 8.190 nan 0.000 0.433 386 E N 4.969 125.290 120.200 0.201 0.000 2.183 386 E HA 0.675 5.026 4.350 0.002 0.000 0.271 386 E C -1.156 175.550 176.600 0.176 0.000 0.919 386 E CA -0.598 55.953 56.400 0.251 0.000 0.781 386 E CB 2.678 32.453 29.700 0.125 0.000 1.140 386 E HN 0.564 nan 8.360 nan 0.000 0.402 387 I N 2.864 123.548 120.570 0.190 0.000 2.466 387 I HA 0.351 4.522 4.170 0.002 0.000 0.289 387 I C -0.465 175.727 176.117 0.126 0.000 1.026 387 I CA -0.705 60.682 61.300 0.145 0.000 1.078 387 I CB 1.370 39.459 38.000 0.149 0.000 1.249 387 I HN 0.339 nan 8.210 nan 0.000 0.429 388 N N 4.290 123.048 118.700 0.097 0.000 2.229 388 N HA 0.283 5.025 4.740 0.002 0.000 0.298 388 N C -1.074 174.477 175.510 0.068 0.000 1.114 388 N CA -0.810 52.288 53.050 0.081 0.000 0.776 388 N CB 2.492 41.018 38.487 0.066 0.000 1.501 388 N HN 0.469 nan 8.380 nan 0.000 0.474 389 Q N 1.283 121.120 119.800 0.062 0.000 2.297 389 Q HA 0.135 4.476 4.340 0.002 0.000 0.267 389 Q C 0.320 176.344 176.000 0.041 0.000 1.006 389 Q CA -0.003 55.833 55.803 0.053 0.000 0.896 389 Q CB 0.891 29.658 28.738 0.049 0.000 1.186 389 Q HN 0.601 nan 8.270 nan 0.000 0.392 390 L N 3.243 124.488 121.223 0.036 0.000 2.262 390 L HA 0.323 4.664 4.340 0.002 0.000 0.197 390 L C 0.455 177.335 176.870 0.017 0.000 1.073 390 L CA 1.560 56.413 54.840 0.021 0.000 0.800 390 L CB 0.020 42.089 42.059 0.016 0.000 0.987 390 L HN 0.847 nan 8.230 nan 0.000 0.470 391 T N -5.255 109.311 114.554 0.021 0.000 2.831 391 T HA 0.301 4.652 4.350 0.002 0.000 0.287 391 T C 0.430 175.144 174.700 0.025 0.000 1.070 391 T CA -0.257 61.854 62.100 0.018 0.000 1.010 391 T CB 0.703 69.579 68.868 0.013 0.000 1.264 391 T HN -0.030 nan 8.240 nan 0.000 0.532 392 D N 0.334 120.746 120.400 0.021 0.000 2.221 392 D HA -0.041 4.600 4.640 0.002 0.000 0.204 392 D C 1.544 177.860 176.300 0.027 0.000 0.982 392 D CA 1.379 55.392 54.000 0.023 0.000 0.857 392 D CB 0.021 40.832 40.800 0.017 0.000 0.934 392 D HN 0.669 nan 8.370 nan 0.000 0.475 393 E N -0.906 119.311 120.200 0.028 0.000 2.364 393 E HA 0.241 4.592 4.350 0.002 0.000 0.196 393 E C 0.192 176.822 176.600 0.049 0.000 0.990 393 E CA 0.151 56.572 56.400 0.034 0.000 0.886 393 E CB 0.638 30.355 29.700 0.028 0.000 0.866 393 E HN 0.175 nan 8.360 nan 0.000 0.493 394 L N 0.721 121.973 121.223 0.048 0.000 2.381 394 L HA 0.508 4.849 4.340 0.002 0.000 0.268 394 L C -0.548 176.359 176.870 0.061 0.000 0.997 394 L CA -1.448 53.427 54.840 0.058 0.000 0.818 394 L CB 2.033 44.117 42.059 0.042 0.000 1.310 394 L HN -0.158 nan 8.230 nan 0.000 0.416 395 V N 0.126 120.087 119.914 0.078 0.000 2.834 395 V HA 0.665 4.786 4.120 0.002 0.000 0.313 395 V C -0.291 175.842 176.094 0.066 0.000 1.060 395 V CA -0.762 61.584 62.300 0.077 0.000 0.989 395 V CB 1.803 33.687 31.823 0.103 0.000 1.041 395 V HN 0.823 nan 8.190 nan 0.000 0.459 396 M N 4.183 123.817 119.600 0.057 0.000 2.101 396 M HA 0.632 5.114 4.480 0.002 0.000 0.340 396 M C -1.082 175.258 176.300 0.067 0.000 1.057 396 M CA -0.262 55.064 55.300 0.044 0.000 0.984 396 M CB 0.463 33.073 32.600 0.017 0.000 1.560 396 M HN 0.656 nan 8.290 nan 0.000 0.435 397 I N 4.751 125.374 120.570 0.089 0.000 2.321 397 I HA 0.337 4.508 4.170 0.002 0.000 0.291 397 I C -0.334 175.830 176.117 0.078 0.000 0.998 397 I CA -0.334 61.033 61.300 0.111 0.000 1.227 397 I CB 1.151 39.246 38.000 0.159 0.000 1.368 397 I HN 0.617 nan 8.210 nan 0.000 0.466 398 E N 6.125 126.346 120.200 0.035 0.000 2.145 398 E HA 0.491 4.842 4.350 0.002 0.000 0.270 398 E C -1.246 175.328 176.600 -0.044 0.000 0.906 398 E CA -0.652 55.737 56.400 -0.018 0.000 0.761 398 E CB 2.664 32.346 29.700 -0.031 0.000 1.116 398 E HN 0.262 nan 8.360 nan 0.000 0.408 399 V N 3.967 123.844 119.914 -0.063 0.000 2.407 399 V HA 0.386 4.507 4.120 0.002 0.000 0.291 399 V C -0.152 175.878 176.094 -0.107 0.000 1.018 399 V CA -0.761 61.482 62.300 -0.095 0.000 0.842 399 V CB 1.377 33.112 31.823 -0.145 0.000 0.996 399 V HN 0.576 nan 8.190 nan 0.000 0.426 400 R N 3.778 124.143 120.500 -0.225 0.000 2.343 400 R HA 0.647 4.988 4.340 0.002 0.000 0.320 400 R C -0.624 175.419 176.300 -0.428 0.000 0.956 400 R CA -0.804 55.099 56.100 -0.330 0.000 0.836 400 R CB 1.989 31.992 30.300 -0.495 0.000 1.151 400 R HN 0.817 nan 8.270 nan 0.000 0.450 401 K N 1.650 121.886 120.400 -0.274 0.000 2.395 401 K HA 0.562 4.883 4.320 0.002 0.000 0.247 401 K C -0.987 175.542 176.600 -0.117 0.000 0.973 401 K CA -1.074 55.020 56.287 -0.321 0.000 0.828 401 K CB 1.734 33.827 32.500 -0.678 0.000 1.272 401 K HN 0.542 nan 8.250 nan 0.000 0.439 402 R N 0.430 120.814 120.500 -0.193 0.000 2.673 402 R HA 0.466 4.807 4.340 0.002 0.000 0.281 402 R C -1.327 174.856 176.300 -0.196 0.000 0.991 402 R CA -0.926 55.074 56.100 -0.167 0.000 0.896 402 R CB 1.946 32.137 30.300 -0.182 0.000 1.201 402 R HN 0.746 nan 8.270 nan 0.000 0.457 403 Q N 1.012 120.771 119.800 -0.070 0.000 2.263 403 Q HA 0.327 4.668 4.340 0.002 0.000 0.266 403 Q C 0.199 176.217 176.000 0.031 0.000 1.002 403 Q CA -0.277 55.562 55.803 0.059 0.000 0.790 403 Q CB 1.871 30.696 28.738 0.145 0.000 1.272 403 Q HN 0.868 nan 8.270 nan 0.000 0.435 404 R N 2.397 122.920 120.500 0.039 0.000 2.062 404 R HA 0.259 4.600 4.340 0.002 0.000 0.229 404 R C 0.922 177.241 176.300 0.032 0.000 1.128 404 R CA 1.585 57.696 56.100 0.019 0.000 0.960 404 R CB -0.962 29.348 30.300 0.018 0.000 0.855 404 R HN 0.707 nan 8.270 nan 0.000 0.432 405 A N 0.492 123.343 122.820 0.053 0.000 2.386 405 A HA 0.667 4.988 4.320 0.002 0.000 0.248 405 A C 1.063 178.681 177.584 0.056 0.000 1.082 405 A CA -0.024 52.044 52.037 0.051 0.000 0.789 405 A CB -0.051 18.983 19.000 0.057 0.000 1.025 405 A HN 1.234 nan 8.150 nan 0.000 0.490 411 D N 0.769 121.187 120.400 0.029 0.000 2.384 411 D HA 0.308 4.949 4.640 0.002 0.000 0.244 411 D C 1.349 177.653 176.300 0.007 0.000 1.251 411 D CA 0.121 54.139 54.000 0.031 0.000 0.961 411 D CB 0.425 41.266 40.800 0.069 0.000 1.116 411 D HN 0.574 nan 8.370 nan 0.000 0.484 412 L N -0.093 121.115 121.223 -0.026 0.000 1.990 412 L HA -0.107 4.234 4.340 0.002 0.000 0.213 412 L C 2.035 178.864 176.870 -0.068 0.000 1.072 412 L CA 1.799 56.579 54.840 -0.099 0.000 0.755 412 L CB -0.764 41.161 42.059 -0.223 0.000 0.889 412 L HN 0.708 nan 8.230 nan 0.000 0.432 413 W N -0.082 121.101 121.300 -0.195 0.000 2.355 413 W HA -0.223 4.439 4.660 0.003 0.000 0.309 413 W C 2.009 178.541 176.519 0.021 0.000 1.206 413 W CA 2.056 59.365 57.345 -0.060 0.000 1.284 413 W CB -0.394 29.117 29.460 0.086 0.000 1.145 413 W HN 0.209 nan 8.180 nan 0.000 0.502 414 T N 0.236 114.798 114.554 0.013 0.000 2.777 414 T HA -0.244 4.107 4.350 0.002 0.000 0.266 414 T C 1.049 175.669 174.700 -0.134 0.000 1.040 414 T CA 2.088 64.141 62.100 -0.078 0.000 1.141 414 T CB -0.476 68.426 68.868 0.057 0.000 0.868 414 T HN 0.107 nan 8.240 nan 0.000 0.444 415 D N -0.438 119.907 120.400 -0.093 0.000 2.338 415 D HA 0.063 4.704 4.640 0.002 0.000 0.208 415 D C 1.877 178.109 176.300 -0.113 0.000 0.997 415 D CA 0.716 54.665 54.000 -0.086 0.000 0.880 415 D CB 0.395 41.165 40.800 -0.051 0.000 0.980 415 D HN 0.256 nan 8.370 nan 0.000 0.509 416 T N -1.069 113.399 114.554 -0.143 0.000 3.221 416 T HA 0.198 4.549 4.350 0.002 0.000 0.250 416 T C 1.826 176.408 174.700 -0.196 0.000 0.988 416 T CA -0.130 61.880 62.100 -0.149 0.000 1.163 416 T CB 0.101 68.890 68.868 -0.132 0.000 1.098 416 T HN -0.046 nan 8.240 nan 0.000 0.422 417 L N 0.841 121.931 121.223 -0.222 0.000 2.023 417 L HA 0.140 4.482 4.340 0.002 0.000 0.205 417 L C 2.850 179.496 176.870 -0.374 0.000 1.073 417 L CA 1.241 55.953 54.840 -0.213 0.000 0.745 417 L CB -0.405 41.692 42.059 0.065 0.000 0.900 417 L HN 0.111 nan 8.230 nan 0.000 0.435 418 R N 0.180 120.218 120.500 -0.770 0.000 2.081 418 R HA -0.132 4.209 4.340 0.002 0.000 0.235 418 R C -0.372 175.688 176.300 -0.399 0.000 1.131 418 R CA 1.459 57.081 56.100 -0.796 0.000 0.960 418 R CB -0.994 28.602 30.300 -1.175 0.000 0.856 418 R HN 0.215 nan 8.270 nan 0.000 0.436 419 P HA -0.172 nan 4.420 nan 0.000 0.218 419 P C 0.878 178.035 177.300 -0.238 0.000 1.148 419 P CA 1.047 64.019 63.100 -0.214 0.000 0.822 419 P CB -0.176 31.432 31.700 -0.153 0.000 0.784 420 F N -0.339 119.356 119.950 -0.424 0.000 2.095 420 F HA -0.206 4.323 4.527 0.003 0.000 0.298 420 F C 1.842 177.254 175.800 -0.647 0.000 1.104 420 F CA 1.531 59.216 58.000 -0.525 0.000 1.232 420 F CB -1.051 37.567 39.000 -0.636 0.000 0.987 420 F HN -0.218 nan 8.300 nan 0.000 0.475 421 F N 0.265 119.720 119.950 -0.824 0.000 2.134 421 F HA -0.162 4.366 4.527 0.001 0.000 0.299 421 F C 2.478 177.672 175.800 -1.011 0.000 1.097 421 F CA 1.486 58.756 58.000 -1.217 0.000 1.264 421 F CB -1.410 36.615 39.000 -1.624 0.000 1.001 421 F HN -0.166 nan 8.300 nan 0.000 0.479 422 V N -0.038 119.581 119.914 -0.491 0.000 2.332 422 V HA -0.242 3.879 4.120 0.002 0.000 0.248 422 V C 2.266 178.229 176.094 -0.219 0.000 1.055 422 V CA 1.835 64.022 62.300 -0.187 0.000 1.038 422 V CB -0.489 31.287 31.823 -0.079 0.000 0.651 422 V HN 0.282 nan 8.190 nan 0.000 0.450 423 E N -0.039 119.969 120.200 -0.319 0.000 2.268 423 E HA -0.104 4.247 4.350 0.002 0.000 0.195 423 E C 2.103 178.502 176.600 -0.335 0.000 0.995 423 E CA 0.772 57.020 56.400 -0.253 0.000 0.836 423 E CB -0.161 29.419 29.700 -0.200 0.000 0.763 423 E HN 0.549 nan 8.360 nan 0.000 0.491 424 L N 0.710 121.556 121.223 -0.628 0.000 2.376 424 L HA -0.038 4.303 4.340 0.002 0.000 0.219 424 L C 0.917 177.595 176.870 -0.319 0.000 1.133 424 L CA 0.123 54.485 54.840 -0.797 0.000 0.816 424 L CB -0.139 41.297 42.059 -1.038 0.000 0.933 424 L HN -0.148 nan 8.230 nan 0.000 0.449 425 V N 0.544 120.365 119.914 -0.155 0.000 2.572 425 V HA 0.393 4.514 4.120 0.002 0.000 0.291 425 V C 0.370 176.475 176.094 0.019 0.000 1.039 425 V CA 0.724 63.013 62.300 -0.017 0.000 1.055 425 V CB -0.109 31.746 31.823 0.052 0.000 0.969 425 V HN 0.547 nan 8.190 nan 0.000 0.482 426 H N 0.000 119.097 119.070 0.045 0.000 2.539 426 H HA 0.000 4.557 4.556 0.002 0.000 0.296 426 H CA 0.000 56.084 56.048 0.060 0.000 1.023 426 H CB 0.000 29.816 29.762 0.089 0.000 1.292 426 H HN 0.000 nan 8.280 nan 0.000 0.496